============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 2 0.840 4.651 40.374 61.244 -99.200 -91.000 PHE 11 1.000 14.759 40.209 66.054 -99.200 -91.000 TYR 13 0.840 16.984 42.709 54.705 -99.200 -91.000 TYR 16 0.840 22.596 44.394 56.072 -99.200 -91.000 TYR 17 0.840 17.589 51.160 61.200 -99.200 -91.000 HIS 21 0.900 24.206 56.149 59.166 -99.200 -91.000 TRP 39 1.040 11.579 48.527 61.992 -99.200 -91.000 TRP6 39 1.020 13.102 47.118 60.860 -99.200 -91.000 PHE 42 1.000 11.927 43.884 64.997 -99.200 -91.000 TRP 47 1.040 11.087 41.402 70.134 -99.200 -91.000 TRP6 47 1.020 11.923 39.194 69.985 -99.200 -91.000 TRP 51 1.040 27.497 41.206 73.961 -99.200 -91.000 TRP6 51 1.020 28.302 41.197 71.731 -99.200 -91.000 TYR 56 0.840 37.418 44.669 62.620 -99.200 -91.000 PHE 60 1.000 41.703 57.144 55.625 -99.200 -91.000 PHE 63 1.000 36.024 46.299 49.352 -99.200 -91.000 TYR 69 0.840 21.184 43.243 66.606 -99.200 -91.000 TYR 80 0.840 19.141 35.254 76.083 -99.200 -91.000 TRP 95 1.040 29.881 42.484 49.386 -99.200 -91.000 TRP6 95 1.020 29.210 40.251 49.860 -99.200 -91.000 PHE 97 1.000 31.118 38.513 41.226 -99.200 -91.000 PHE 100 1.000 43.720 39.186 46.063 -99.200 -91.000 TRP 108 1.040 34.484 23.271 62.830 -99.200 -91.000 TRP6 108 1.020 33.695 25.508 62.781 -99.200 -91.000 TYR 110 0.840 36.091 26.623 67.243 -99.200 -91.000 TYR 126 0.840 42.473 35.714 58.947 -99.200 -91.000 HIS 139 0.900 28.772 55.472 78.910 -99.200 -91.000 PHE 150 1.000 24.972 39.112 77.140 -99.200 -91.000 HIS 168 0.900 20.926 40.112 53.208 -99.200 -91.000 TRP 181 1.040 32.975 28.934 68.744 -99.200 -91.000 TRP6 181 1.020 32.224 30.986 69.636 -99.200 -91.000 PHE 201 1.000 16.545 35.282 56.356 -99.200 -91.000 PHE 211 1.000 31.811 24.577 58.065 -99.200 -91.000 TYR 214 0.840 30.599 18.586 62.715 -99.200 -91.000 PHE 215 1.000 25.299 24.483 59.662 -99.200 -91.000 TYR 235 0.840 23.152 30.873 41.824 -99.200 -91.000 TRP 237 1.040 33.946 32.259 46.404 -99.200 -91.000 TRP6 237 1.020 33.189 33.287 48.394 -99.200 -91.000 TYR 249 0.840 20.571 38.479 37.738 -99.200 -91.000 TYR 261 0.840 37.095 44.861 36.512 -99.200 -91.000 TYR 278 0.840 35.500 27.516 49.226 -99.200 -91.000 TYR 299 0.840 25.636 39.673 36.480 -99.200 -91.000 TYR 305 0.840 14.490 44.450 43.050 -99.200 -91.000 HIS 307 0.900 23.021 39.710 48.885 -99.200 -91.000 TYR 311 0.840 17.386 36.872 50.172 -99.200 -91.000 PHE 327 1.000 19.932 47.956 53.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oryA1 SER 2 HA -0.06 -0.05 0.17 -0.75 4.49 3.79 2oryA1 SER 2 HB2 -0.28 -0.02 -0.07 -0.04 3.95 3.54 2oryA1 SER 2 HB3 -0.07 -0.01 0.03 -0.04 3.93 3.83 2oryA1 TYR 3 H 0.20 0.19 0.07 -0.55 8.29 8.20 2oryA1 TYR 3 HA 0.02 0.10 0.79 -0.75 4.56 4.72 2oryA1 TYR 3 HB2 0.06 0.04 0.09 -0.04 3.06 3.21 2oryA1 TYR 3 HB3 0.03 -0.03 -0.03 -0.04 2.98 2.91 2oryA1 TYR 3 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 2oryA1 TYR 3 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.70 2oryA1 THR 4 H 0.12 0.10 0.13 -0.55 8.28 8.09 2oryA1 THR 4 HA 0.11 0.22 0.51 -0.75 4.39 4.48 2oryA1 THR 4 HB 0.09 -0.04 0.16 -0.04 4.32 4.48 2oryA1 THR 4 HG23 0.05 0.06 0.03 -0.04 1.22 1.32 2oryA1 LYS 5 H 0.12 0.20 0.14 -0.55 8.42 8.33 2oryA1 LYS 5 HA 0.18 0.15 0.38 -0.75 4.32 4.28 2oryA1 LYS 5 HB2 0.12 0.08 0.11 -0.04 1.87 2.14 2oryA1 LYS 5 HB3 0.11 -0.03 0.10 -0.04 1.79 1.93 2oryA1 LYS 5 HG2 0.14 -0.04 -0.19 -0.04 1.46 1.33 2oryA1 LYS 5 HG3 0.16 0.03 -0.01 -0.04 1.46 1.60 2oryA1 LYS 5 HD2 0.09 0.03 -0.03 -0.04 1.69 1.74 2oryA1 LYS 5 HD3 0.08 0.01 -0.06 -0.04 1.68 1.67 2oryA1 LYS 5 HE2 0.07 0.06 -0.08 -0.04 2.99 2.99 2oryA1 LYS 5 HE3 0.09 -0.03 -0.12 -0.04 2.99 2.88 2oryA1 GLU 6 H 0.13 0.10 -0.11 -0.55 8.60 8.17 2oryA1 GLU 6 HA 0.23 0.11 0.33 -0.75 4.29 4.20 2oryA1 GLU 6 HB2 0.15 -0.03 0.01 -0.04 2.09 2.18 2oryA1 GLU 6 HB3 0.22 0.06 -0.06 -0.04 1.99 2.16 2oryA1 GLU 6 HG2 0.06 0.09 -0.03 -0.04 2.34 2.42 2oryA1 GLU 6 HG3 0.09 0.01 -0.02 -0.04 2.34 2.38 2oryA1 GLN 7 H 0.16 0.05 -0.35 -0.55 8.47 7.78 2oryA1 GLN 7 HA 0.10 0.06 0.38 -0.75 4.36 4.16 2oryA1 GLN 7 HB2 0.18 0.09 0.05 -0.04 2.15 2.43 2oryA1 GLN 7 HB3 0.15 0.05 0.00 -0.04 2.02 2.18 2oryA1 GLN 7 HG2 0.09 0.12 0.03 -0.04 2.40 2.59 2oryA1 GLN 7 HG3 0.11 -0.14 0.04 -0.04 2.39 2.37 2oryA1 GLN 7 HE21 -0.00 0.02 0.05 -0.04 6.97 7.00 2oryA1 GLN 7 HE22 0.04 0.35 0.07 -0.04 7.69 8.11 2oryA1 LEU 8 H 0.15 0.46 -0.34 -0.55 8.37 8.09 2oryA1 LEU 8 HA -0.09 0.05 0.38 -0.75 4.35 3.93 2oryA1 LEU 8 HB2 0.16 0.09 0.01 -0.04 1.64 1.86 2oryA1 LEU 8 HB3 0.21 0.10 0.13 -0.04 1.64 2.05 2oryA1 LEU 8 HG 0.28 -0.07 -0.28 -0.04 1.64 1.53 2oryA1 LEU 8 HD13 -0.09 -0.00 -0.06 -0.04 0.93 0.74 2oryA1 LEU 8 HD23 0.47 0.01 -0.09 -0.04 0.89 1.24 2oryA1 MET 9 H 0.24 0.62 -0.07 -0.55 8.47 8.71 2oryA1 MET 9 HA 0.43 0.01 0.38 -0.75 4.52 4.59 2oryA1 MET 9 HB2 0.40 0.10 0.06 -0.04 2.15 2.67 2oryA1 MET 9 HB3 0.37 -0.03 0.03 -0.04 2.03 2.35 2oryA1 MET 9 HG2 0.23 0.22 0.00 -0.04 2.63 3.04 2oryA1 MET 9 HG3 0.19 -0.03 -0.07 -0.04 2.56 2.60 2oryA1 MET 9 HE3 0.07 0.00 -0.15 -0.04 2.10 1.98 2oryA1 LEU 10 H 0.14 0.41 -0.47 -0.55 8.37 7.90 2oryA1 LEU 10 HA -0.62 -0.00 0.41 -0.75 4.35 3.38 2oryA1 LEU 10 HB2 -0.27 0.07 0.04 -0.04 1.64 1.44 2oryA1 LEU 10 HB3 -0.14 0.20 0.07 -0.04 1.64 1.73 2oryA1 LEU 10 HG -0.52 -0.03 -0.23 -0.04 1.64 0.81 2oryA1 LEU 10 HD13 -0.75 -0.02 -0.05 -0.04 0.93 0.07 2oryA1 LEU 10 HD23 -0.23 -0.01 -0.21 -0.04 0.89 0.40 2oryA1 ALA 11 H -0.05 0.48 -0.28 -0.55 8.40 8.00 2oryA1 ALA 11 HA 0.12 -0.02 0.37 -0.75 4.34 4.05 2oryA1 ALA 11 HB3 -0.36 0.08 0.05 -0.04 1.41 1.14 2oryA1 PHE 12 H 0.14 0.37 -0.23 -0.55 8.34 8.07 2oryA1 PHE 12 HA 0.13 0.07 0.42 -0.75 4.62 4.48 2oryA1 PHE 12 HB2 0.04 0.06 0.05 -0.04 3.15 3.25 2oryA1 PHE 12 HB3 -0.03 -0.03 -0.12 -0.04 3.06 2.84 2oryA1 PHE 12 HD2 -0.13 -0.03 -0.15 -0.04 7.28 6.94 2oryA1 PHE 12 HE2 -0.77 -0.00 -0.15 -0.04 7.38 6.42 2oryA1 PHE 12 HZ -2.86 0.02 -0.14 -0.04 7.32 4.29 2oryA1 SER 13 H 0.22 0.57 -0.26 -0.55 8.46 8.44 2oryA1 SER 13 HA 0.09 0.03 0.34 -0.75 4.49 4.20 2oryA1 SER 13 HB2 0.08 0.13 0.13 -0.04 3.95 4.26 2oryA1 SER 13 HB3 0.13 -0.14 -0.07 -0.04 3.93 3.81 2oryA1 TYR 14 H 0.34 0.53 -0.29 -0.55 8.29 8.32 2oryA1 TYR 14 HA 0.15 0.05 0.52 -0.75 4.56 4.53 2oryA1 TYR 14 HB2 0.12 0.16 0.08 -0.04 3.06 3.37 2oryA1 TYR 14 HB3 0.17 -0.06 -0.09 -0.04 2.98 2.96 2oryA1 TYR 14 HD2 0.01 0.01 -0.06 -0.04 7.15 7.06 2oryA1 TYR 14 HE2 -0.32 -0.01 -0.01 -0.04 6.85 6.48 2oryA1 MET 15 H 0.23 0.48 -0.24 -0.55 8.47 8.39 2oryA1 MET 15 HA -0.05 -0.00 0.36 -0.75 4.52 4.07 2oryA1 MET 15 HB2 -0.33 0.12 0.09 -0.04 2.15 2.00 2oryA1 MET 15 HB3 0.02 0.09 0.01 -0.04 2.03 2.11 2oryA1 MET 15 HG2 -0.17 -0.02 -0.06 -0.04 2.63 2.33 2oryA1 MET 15 HG3 -0.35 -0.04 0.03 -0.04 2.56 2.16 2oryA1 MET 15 HE3 -0.19 -0.00 -0.10 -0.04 2.10 1.77 2oryA1 SER 16 H 0.02 0.28 -0.70 -0.55 8.46 7.51 2oryA1 SER 16 HA -0.02 0.02 0.26 -0.75 4.49 4.00 2oryA1 SER 16 HB2 -0.42 0.16 -0.05 -0.04 3.95 3.61 2oryA1 SER 16 HB3 -0.09 -0.08 -0.15 -0.04 3.93 3.56 2oryA1 TYR 17 H -0.18 0.36 -0.55 -0.55 8.29 7.37 2oryA1 TYR 17 HA -0.16 0.12 0.41 -0.75 4.56 4.18 2oryA1 TYR 17 HB2 -0.53 0.23 0.04 -0.04 3.06 2.76 2oryA1 TYR 17 HB3 -0.77 -0.14 0.01 -0.04 2.98 2.04 2oryA1 TYR 17 HD2 -0.29 0.03 -0.02 -0.04 7.15 6.83 2oryA1 TYR 17 HE2 -0.31 0.00 -0.09 -0.04 6.85 6.41 2oryA1 TYR 18 H -0.05 0.39 -0.46 -0.55 8.29 7.62 2oryA1 TYR 18 HA -0.12 0.01 0.43 -0.75 4.56 4.13 2oryA1 TYR 18 HB2 -0.16 0.16 0.09 -0.04 3.06 3.11 2oryA1 TYR 18 HB3 -0.17 -0.05 -0.03 -0.04 2.98 2.69 2oryA1 TYR 18 HD2 -0.09 0.07 0.06 -0.04 7.15 7.15 2oryA1 TYR 18 HE2 0.00 0.02 -0.11 -0.04 6.85 6.72 2oryA1 GLY 19 H -0.05 0.16 0.23 -0.55 8.43 8.22 2oryA1 GLY 19 HA2 -1.10 -0.07 0.31 -0.51 4.01 2.65 2oryA1 GLY 19 HA3 -0.39 0.11 0.43 -0.51 4.01 3.65 2oryA1 ILE 20 H -0.00 0.33 0.01 -0.55 8.25 8.04 2oryA1 ILE 20 HA 0.06 0.16 0.40 -0.75 4.18 4.05 2oryA1 ILE 20 HB -0.08 0.23 0.15 -0.04 1.89 2.15 2oryA1 ILE 20 HG12 0.17 0.16 -0.05 -0.04 1.49 1.74 2oryA1 ILE 20 HG13 0.09 -0.11 -0.01 -0.04 1.21 1.14 2oryA1 ILE 20 HG23 0.08 -0.07 -0.12 -0.04 0.93 0.78 2oryA1 ILE 20 HD13 0.10 -0.00 -0.01 -0.04 0.88 0.93 2oryA1 THR 21 H 0.24 0.08 -0.23 -0.55 8.28 7.82 2oryA1 THR 21 HA 0.09 0.22 0.83 -0.75 4.39 4.78 2oryA1 THR 21 HB 0.05 -0.02 0.18 -0.04 4.32 4.48 2oryA1 THR 21 HG23 0.09 -0.02 -0.09 -0.04 1.22 1.16 2oryA1 HIS 22 H 0.25 0.42 -0.50 -0.55 8.41 8.04 2oryA1 HIS 22 HA 0.01 0.11 0.74 -0.75 4.63 4.74 2oryA1 HIS 22 HB2 0.00 0.20 0.14 -0.04 3.26 3.56 2oryA1 HIS 22 HB3 -0.01 0.01 0.02 -0.04 3.20 3.18 2oryA1 HIS 22 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.92 2oryA1 HIS 22 HE1 0.05 0.06 -0.01 -0.04 7.75 7.81 2oryA1 THR 23 H -0.01 0.22 0.02 -0.55 8.28 7.96 2oryA1 THR 23 HA -0.00 0.24 0.56 -0.75 4.39 4.43 2oryA1 THR 23 HB -0.03 -0.00 0.07 -0.04 4.32 4.32 2oryA1 THR 23 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 2oryA1 LYS 28 HA -0.06 0.03 0.20 -0.75 4.32 3.73 2oryA1 LYS 28 HB2 -0.05 -0.03 -0.02 -0.04 1.87 1.72 2oryA1 LYS 28 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.77 2oryA1 LYS 28 HG2 -0.08 0.06 0.07 -0.04 1.46 1.47 2oryA1 LYS 28 HG3 -0.07 -0.01 0.03 -0.04 1.46 1.36 2oryA1 LYS 28 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 2oryA1 LYS 28 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 2oryA1 LYS 28 HE2 -0.08 0.04 0.04 -0.04 2.99 2.95 2oryA1 LYS 28 HE3 -0.10 -0.03 0.00 -0.04 2.99 2.82 2oryA1 ASN 29 H -0.04 0.31 0.12 -0.55 8.53 8.38 2oryA1 ASN 29 HA -0.05 0.16 1.07 -0.75 4.76 5.19 2oryA1 ASN 29 HB2 -0.02 0.10 0.19 -0.04 2.88 3.10 2oryA1 ASN 29 HB3 -0.03 -0.03 0.29 -0.04 2.79 2.97 2oryA1 ASN 29 HD21 -0.03 0.03 0.01 -0.04 7.03 7.00 2oryA1 ASN 29 HD22 -0.03 0.10 -0.06 -0.04 7.74 7.70 2oryA1 ALA 30 H -0.07 0.39 0.11 -0.55 8.40 8.28 2oryA1 ALA 30 HA -0.09 0.12 0.46 -0.75 4.34 4.08 2oryA1 ALA 30 HB3 -0.11 0.06 0.13 -0.04 1.41 1.44 2oryA1 GLU 31 H -0.07 0.06 -0.15 -0.55 8.60 7.90 2oryA1 GLU 31 HA -0.07 0.14 0.39 -0.75 4.29 3.99 2oryA1 GLU 31 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 2oryA1 GLU 31 HB3 -0.04 0.06 0.03 -0.04 1.99 2.00 2oryA1 GLU 31 HG2 -0.03 0.12 0.02 -0.04 2.34 2.40 2oryA1 GLU 31 HG3 -0.05 -0.12 0.14 -0.04 2.34 2.27 2oryA1 LEU 32 H -0.06 0.14 -0.25 -0.55 8.37 7.65 2oryA1 LEU 32 HA -0.07 0.06 0.43 -0.75 4.35 4.01 2oryA1 LEU 32 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 2oryA1 LEU 32 HB3 -0.07 0.17 0.10 -0.04 1.64 1.80 2oryA1 LEU 32 HG -0.05 -0.02 0.02 -0.04 1.64 1.54 2oryA1 LEU 32 HD13 0.16 0.00 0.00 -0.04 0.93 1.05 2oryA1 LEU 32 HD23 -0.27 0.01 -0.33 -0.04 0.89 0.26 2oryA1 ILE 33 H -0.12 0.26 -0.30 -0.55 8.25 7.54 2oryA1 ILE 33 HA -0.18 0.03 0.37 -0.75 4.18 3.64 2oryA1 ILE 33 HB -0.13 0.07 0.16 -0.04 1.89 1.94 2oryA1 ILE 33 HG12 -0.13 0.12 -0.09 -0.04 1.49 1.35 2oryA1 ILE 33 HG13 -0.12 -0.01 0.05 -0.04 1.21 1.09 2oryA1 ILE 33 HG23 -0.17 -0.00 -0.14 -0.04 0.93 0.59 2oryA1 ILE 33 HD13 -0.08 -0.00 -0.05 -0.04 0.88 0.71 2oryA1 LEU 34 H -0.14 0.76 0.03 -0.55 8.37 8.47 2oryA1 LEU 34 HA -0.18 0.01 0.41 -0.75 4.35 3.83 2oryA1 LEU 34 HB2 -0.13 0.08 0.18 -0.04 1.64 1.73 2oryA1 LEU 34 HB3 -0.10 0.03 0.19 -0.04 1.64 1.72 2oryA1 LEU 34 HG -0.09 -0.05 -0.18 -0.04 1.64 1.28 2oryA1 LEU 34 HD13 -0.11 0.01 0.12 -0.04 0.93 0.91 2oryA1 LEU 34 HD23 -0.07 -0.00 0.05 -0.04 0.89 0.83 2oryA1 LYS 35 H -0.12 0.49 -0.24 -0.55 8.42 8.00 2oryA1 LYS 35 HA -0.10 -0.00 0.38 -0.75 4.32 3.84 2oryA1 LYS 35 HB2 -0.08 0.04 0.14 -0.04 1.87 1.92 2oryA1 LYS 35 HB3 -0.11 0.14 0.13 -0.04 1.79 1.91 2oryA1 LYS 35 HG2 -0.09 -0.02 -0.14 -0.04 1.46 1.16 2oryA1 LYS 35 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.37 2oryA1 LYS 35 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 2oryA1 LYS 35 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 2oryA1 LYS 35 HE2 -0.08 0.12 0.03 -0.04 2.99 3.02 2oryA1 LYS 35 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.79 2oryA1 LYS 36 H -0.22 0.41 -0.28 -0.55 8.42 7.77 2oryA1 LYS 36 HA -0.34 -0.03 0.46 -0.75 4.32 3.65 2oryA1 LYS 36 HB2 -0.41 0.21 0.23 -0.04 1.87 1.87 2oryA1 LYS 36 HB3 -1.25 -0.07 0.03 -0.04 1.79 0.46 2oryA1 LYS 36 HG2 -0.25 0.16 0.09 -0.04 1.46 1.41 2oryA1 LYS 36 HG3 -0.35 -0.08 0.00 -0.04 1.46 0.99 2oryA1 LYS 36 HD2 -0.62 -0.01 0.03 -0.04 1.69 1.05 2oryA1 LYS 36 HD3 -0.32 -0.02 0.04 -0.04 1.68 1.33 2oryA1 LYS 36 HE2 -0.09 0.00 -0.00 -0.04 2.99 2.85 2oryA1 LYS 36 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.88 2oryA1 MET 37 H -0.27 0.66 -0.01 -0.55 8.47 8.30 2oryA1 MET 37 HA -0.29 -0.02 0.41 -0.75 4.52 3.87 2oryA1 MET 37 HB2 -0.24 0.10 0.14 -0.04 2.15 2.11 2oryA1 MET 37 HB3 -0.32 -0.08 0.00 -0.04 2.03 1.59 2oryA1 MET 37 HG2 -0.30 0.00 -0.03 -0.04 2.63 2.26 2oryA1 MET 37 HG3 -0.28 0.35 -0.04 -0.04 2.56 2.54 2oryA1 MET 37 HE3 -0.95 0.00 -0.16 -0.04 2.10 0.95 2oryA1 LYS 38 H -0.17 0.58 -0.12 -0.55 8.42 8.16 2oryA1 LYS 38 HA -0.10 0.01 0.38 -0.75 4.32 3.85 2oryA1 LYS 38 HB2 -0.09 0.10 0.14 -0.04 1.87 1.98 2oryA1 LYS 38 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.69 2oryA1 LYS 38 HG2 -0.06 -0.07 0.06 -0.04 1.46 1.35 2oryA1 LYS 38 HG3 -0.10 0.20 0.08 -0.04 1.46 1.60 2oryA1 LYS 38 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 2oryA1 LYS 38 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 2oryA1 LYS 38 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.95 2oryA1 LYS 38 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2oryA1 GLU 39 H -0.13 0.45 -0.16 -0.55 8.60 8.21 2oryA1 GLU 39 HA -0.03 0.04 0.44 -0.75 4.29 3.99 2oryA1 GLU 39 HB2 -0.06 0.01 0.13 -0.04 2.09 2.13 2oryA1 GLU 39 HB3 -0.11 0.11 0.16 -0.04 1.99 2.11 2oryA1 GLU 39 HG2 0.05 -0.03 -0.20 -0.04 2.34 2.12 2oryA1 GLU 39 HG3 0.01 -0.02 0.03 -0.04 2.34 2.33 2oryA1 ALA 40 H -0.19 0.56 -0.12 -0.55 8.40 8.11 2oryA1 ALA 40 HA -0.02 -0.05 0.52 -0.75 4.34 4.04 2oryA1 ALA 40 HB3 -0.86 0.03 0.12 -0.04 1.41 0.67 2oryA1 LEU 41 H -0.25 0.73 0.02 -0.55 8.37 8.33 2oryA1 LEU 41 HA -0.24 -0.04 0.34 -0.75 4.35 3.66 2oryA1 LEU 41 HB2 -0.10 0.11 0.08 -0.04 1.64 1.69 2oryA1 LEU 41 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.66 2oryA1 LEU 41 HG -0.40 0.13 0.01 -0.04 1.64 1.34 2oryA1 LEU 41 HD13 -0.04 -0.03 -0.20 -0.04 0.93 0.61 2oryA1 LEU 41 HD23 -1.03 -0.03 -0.06 -0.04 0.89 -0.27 2oryA1 LYS 42 H 0.03 0.09 -1.21 -0.55 8.42 6.78 2oryA1 LYS 42 HA 0.11 0.19 0.88 -0.75 4.32 4.74 2oryA1 LYS 42 HB2 0.03 0.01 0.01 -0.04 1.87 1.88 2oryA1 LYS 42 HB3 0.04 0.14 0.12 -0.04 1.79 2.06 2oryA1 LYS 42 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 2oryA1 LYS 42 HG3 0.05 -0.03 0.09 -0.04 1.46 1.54 2oryA1 LYS 42 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 2oryA1 LYS 42 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2oryA1 LYS 42 HE2 0.03 0.10 0.04 -0.04 2.99 3.12 2oryA1 LYS 42 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2oryA1 THR 43 H 0.18 0.22 0.17 -0.55 8.28 8.30 2oryA1 THR 43 HA 0.14 0.22 1.09 -0.75 4.39 5.09 2oryA1 THR 43 HB 0.16 -0.09 0.04 -0.04 4.32 4.39 2oryA1 THR 43 HG23 0.10 0.03 -0.10 -0.04 1.22 1.20 2oryA1 TRP 44 H 0.49 0.50 0.27 -0.55 7.97 8.69 2oryA1 TRP 44 HA -0.05 0.01 0.50 -0.75 4.62 4.33 2oryA1 TRP 44 HB2 0.09 0.09 0.08 -0.04 3.23 3.45 2oryA1 TRP 44 HB3 -0.45 -0.02 0.00 -0.04 3.23 2.72 2oryA1 TRP 44 HD1 0.08 -0.05 0.08 -0.04 7.22 7.29 2oryA1 TRP 44 HE1 0.21 -0.02 0.01 -0.04 10.20 10.37 2oryA1 TRP 44 HE3 -0.60 -0.02 -0.02 -0.04 7.59 6.90 2oryA1 TRP 44 HZ2 -0.04 -0.01 -0.06 -0.04 7.44 7.30 2oryA1 TRP 44 HZ3 -0.07 0.04 0.05 -0.04 7.13 7.10 2oryA1 TRP 44 HH2 -0.05 -0.03 -0.26 -0.04 7.19 6.81 2oryA1 LYS 45 H -0.03 0.15 0.24 -0.55 8.42 8.23 2oryA1 LYS 45 HA 0.05 0.10 0.35 -0.75 4.32 4.07 2oryA1 LYS 45 HB2 -0.02 0.01 0.21 -0.04 1.87 2.02 2oryA1 LYS 45 HB3 0.19 -0.03 0.02 -0.04 1.79 1.92 2oryA1 LYS 45 HG2 0.05 0.01 0.09 -0.04 1.46 1.57 2oryA1 LYS 45 HG3 -0.01 0.04 0.17 -0.04 1.46 1.62 2oryA1 LYS 45 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.67 2oryA1 LYS 45 HD3 0.09 -0.03 -0.00 -0.04 1.68 1.70 2oryA1 LYS 45 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2oryA1 LYS 45 HE3 -0.02 0.12 0.05 -0.04 2.99 3.10 2oryA1 PRO 46 HA -1.09 0.04 0.35 -0.51 4.44 3.23 2oryA1 PRO 46 HB2 -0.75 0.03 -0.05 -0.04 2.28 1.47 2oryA1 PRO 46 HB3 -1.13 -0.01 0.03 -0.04 2.02 0.87 2oryA1 PRO 46 HG2 -0.95 0.05 -0.12 -0.04 2.03 0.97 2oryA1 PRO 46 HG3 -0.50 0.03 -0.03 -0.04 2.03 1.49 2oryA1 PRO 46 HD2 -0.25 0.05 0.02 -0.04 3.68 3.46 2oryA1 PRO 46 HD3 -0.38 0.08 0.13 -0.04 3.65 3.43 2oryA1 PHE 47 H -0.17 0.39 -0.70 -0.55 8.34 7.31 2oryA1 PHE 47 HA 0.13 0.08 0.77 -0.75 4.62 4.85 2oryA1 PHE 47 HB2 0.01 0.18 -0.06 -0.04 3.15 3.25 2oryA1 PHE 47 HB3 0.04 0.03 0.16 -0.04 3.06 3.25 2oryA1 PHE 47 HD2 -0.51 0.12 -0.28 -0.04 7.28 6.57 2oryA1 PHE 47 HE2 -1.68 -0.01 -0.16 -0.04 7.38 5.48 2oryA1 PHE 47 HZ -0.71 0.01 -0.49 -0.04 7.32 6.09 2oryA1 GLN 48 H 0.12 0.63 -0.06 -0.55 8.47 8.62 2oryA1 GLN 48 HA 0.18 0.23 0.65 -0.75 4.36 4.67 2oryA1 GLN 48 HB2 0.12 0.02 0.08 -0.04 2.15 2.33 2oryA1 GLN 48 HB3 0.11 -0.09 0.10 -0.04 2.02 2.10 2oryA1 GLN 48 HG2 0.13 0.07 -0.19 -0.04 2.40 2.38 2oryA1 GLN 48 HG3 0.15 0.27 -0.30 -0.04 2.39 2.47 2oryA1 GLN 48 HE21 0.08 -0.12 0.00 -0.04 6.97 6.89 2oryA1 GLN 48 HE22 0.10 0.10 -0.01 -0.04 7.69 7.84 2oryA1 GLU 49 H 0.21 0.15 -0.28 -0.55 8.60 8.13 2oryA1 GLU 49 HA 0.11 0.13 0.63 -0.75 4.29 4.40 2oryA1 GLU 49 HB2 0.20 0.03 -0.02 -0.04 2.09 2.26 2oryA1 GLU 49 HB3 0.13 -0.03 0.12 -0.04 1.99 2.16 2oryA1 GLU 49 HG2 0.16 -0.00 -0.08 -0.04 2.34 2.38 2oryA1 GLU 49 HG3 0.18 0.05 -0.03 -0.04 2.34 2.50 2oryA1 ASP 50 H 0.20 0.36 -0.36 -0.55 8.40 8.05 2oryA1 ASP 50 HA -0.09 0.12 0.58 -0.75 4.63 4.48 2oryA1 ASP 50 HB2 -0.38 0.00 -0.14 -0.04 2.71 2.15 2oryA1 ASP 50 HB3 -0.61 -0.08 0.07 -0.04 2.70 2.04 2oryA1 ASP 51 H -0.34 0.16 0.11 -0.55 8.40 7.79 2oryA1 ASP 51 HA 0.01 0.31 1.04 -0.75 4.63 5.24 2oryA1 ASP 51 HB2 -0.09 -0.05 0.10 -0.04 2.71 2.62 2oryA1 ASP 51 HB3 -0.07 -0.06 0.10 -0.04 2.70 2.63 2oryA1 TRP 52 H 0.30 0.33 0.15 -0.55 7.97 8.20 2oryA1 TRP 52 HA 0.01 0.20 0.95 -0.75 4.62 5.02 2oryA1 TRP 52 HB2 -0.06 0.06 0.03 -0.04 3.23 3.22 2oryA1 TRP 52 HB3 0.01 -0.06 -0.05 -0.04 3.23 3.09 2oryA1 TRP 52 HD1 0.07 0.32 -0.01 -0.04 7.22 7.57 2oryA1 TRP 52 HE1 0.20 0.04 -0.07 -0.04 10.20 10.33 2oryA1 TRP 52 HE3 0.02 -0.02 -0.41 -0.04 7.59 7.15 2oryA1 TRP 52 HZ2 0.23 0.03 -0.10 -0.04 7.44 7.56 2oryA1 TRP 52 HZ3 -0.01 0.02 -0.20 -0.04 7.13 6.89 2oryA1 TRP 52 HH2 0.19 -0.01 -0.12 -0.04 7.19 7.20 2oryA1 GLU 53 H 0.25 0.43 0.28 -0.55 8.60 9.01 2oryA1 GLU 53 HA 0.09 0.14 0.84 -0.75 4.29 4.60 2oryA1 GLU 53 HB2 0.06 0.03 -0.15 -0.04 2.09 1.98 2oryA1 GLU 53 HB3 0.09 0.02 0.08 -0.04 1.99 2.13 2oryA1 GLU 53 HG2 0.07 -0.04 -0.10 -0.04 2.34 2.23 2oryA1 GLU 53 HG3 0.08 0.11 -0.43 -0.04 2.34 2.07 2oryA1 VAL 54 H 0.05 0.18 0.12 -0.55 8.24 8.04 2oryA1 VAL 54 HA 0.13 0.11 0.68 -0.75 4.13 4.30 2oryA1 VAL 54 HB -0.01 -0.00 0.18 -0.04 2.12 2.25 2oryA1 VAL 54 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 2oryA1 VAL 54 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 2oryA1 VAL 55 H 0.16 0.53 0.39 -0.55 8.24 8.77 2oryA1 VAL 55 HA 0.12 0.16 0.89 -0.75 4.13 4.55 2oryA1 VAL 55 HB 0.45 -0.03 0.07 -0.04 2.12 2.57 2oryA1 VAL 55 HG13 0.20 0.02 -0.17 -0.04 0.97 0.98 2oryA1 VAL 55 HG23 0.39 0.01 -0.13 -0.04 0.95 1.18 2oryA1 TRP 56 H 0.12 0.26 0.09 -0.55 7.97 7.89 2oryA1 TRP 56 HA -0.38 0.14 0.22 -0.75 4.62 3.85 2oryA1 TRP 56 HB2 -1.69 0.08 -0.19 -0.04 3.23 1.38 2oryA1 TRP 56 HB3 -0.42 -0.13 0.02 -0.04 3.23 2.66 2oryA1 TRP 56 HD1 -0.80 -0.03 0.07 -0.04 7.22 6.42 2oryA1 TRP 56 HE1 -0.03 0.34 -0.09 -0.04 10.20 10.38 2oryA1 TRP 56 HE3 -0.09 -0.20 -0.38 -0.04 7.59 6.88 2oryA1 TRP 56 HZ2 0.01 0.24 -0.10 -0.04 7.44 7.54 2oryA1 TRP 56 HZ3 -0.00 -0.01 -0.32 -0.04 7.13 6.76 2oryA1 TRP 56 HH2 0.01 0.00 -0.13 -0.04 7.19 7.03 2oryA1 GLY 57 H -0.84 0.63 0.04 -0.55 8.43 7.72 2oryA1 GLY 57 HA2 -0.71 0.05 0.01 -0.51 4.01 2.84 2oryA1 GLY 57 HA3 -0.32 0.12 0.75 -0.51 4.01 4.04 2oryA1 PRO 58 HA -0.05 0.22 0.51 -0.51 4.44 4.61 2oryA1 PRO 58 HB2 -0.09 0.02 -0.08 -0.04 2.28 2.09 2oryA1 PRO 58 HB3 -0.14 0.06 0.00 -0.04 2.02 1.90 2oryA1 PRO 58 HG2 -0.14 -0.05 0.19 -0.04 2.03 1.99 2oryA1 PRO 58 HG3 -0.18 -0.01 0.04 -0.04 2.03 1.84 2oryA1 PRO 58 HD2 -0.15 0.10 0.36 -0.04 3.68 3.94 2oryA1 PRO 58 HD3 -0.19 0.07 0.15 -0.04 3.65 3.65 2oryA1 ALA 59 H -0.13 0.71 0.34 -0.55 8.40 8.78 2oryA1 ALA 59 HA -0.23 0.07 0.77 -0.75 4.34 4.19 2oryA1 ALA 59 HB3 -0.30 0.01 -0.04 -0.04 1.41 1.04 2oryA1 VAL 60 H -0.06 0.16 0.13 -0.55 8.24 7.93 2oryA1 VAL 60 HA 0.05 0.30 1.14 -0.75 4.13 4.86 2oryA1 VAL 60 HB -0.04 -0.05 -0.01 -0.04 2.12 1.98 2oryA1 VAL 60 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.75 2oryA1 VAL 60 HG23 -0.05 0.01 -0.24 -0.04 0.95 0.63 2oryA1 TYR 61 H 0.15 0.80 0.31 -0.55 8.29 9.00 2oryA1 TYR 61 HA 0.01 0.14 0.89 -0.75 4.56 4.84 2oryA1 TYR 61 HB2 0.04 0.02 -0.05 -0.04 3.06 3.03 2oryA1 TYR 61 HB3 0.04 -0.02 0.19 -0.04 2.98 3.14 2oryA1 TYR 61 HD2 0.04 0.07 -0.09 -0.04 7.15 7.12 2oryA1 TYR 61 HE2 0.03 -0.04 -0.11 -0.04 6.85 6.69 2oryA1 THR 62 H -0.35 0.33 0.09 -0.55 8.28 7.80 2oryA1 THR 62 HA -0.15 0.05 0.57 -0.75 4.39 4.10 2oryA1 THR 62 HB -0.07 0.00 -0.01 -0.04 4.32 4.20 2oryA1 THR 62 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 2oryA1 MET 63 H -0.13 0.30 0.17 -0.55 8.47 8.26 2oryA1 MET 63 HA -0.15 0.18 0.85 -0.75 4.52 4.65 2oryA1 MET 63 HB2 -0.08 -0.05 0.01 -0.04 2.15 1.99 2oryA1 MET 63 HB3 -0.07 0.06 0.04 -0.04 2.03 2.02 2oryA1 MET 63 HG2 -0.45 -0.09 -0.35 -0.04 2.63 1.70 2oryA1 MET 63 HG3 -0.11 -0.01 -0.09 -0.04 2.56 2.31 2oryA1 MET 63 HE3 -0.17 -0.02 -0.03 -0.04 2.10 1.84 2oryA1 PRO 64 HA -0.24 0.02 0.50 -0.51 4.44 4.21 2oryA1 PRO 64 HB2 -0.83 0.02 0.03 -0.04 2.28 1.45 2oryA1 PRO 64 HB3 -0.35 0.03 0.13 -0.04 2.02 1.79 2oryA1 PRO 64 HG2 -0.09 0.03 0.06 -0.04 2.03 1.99 2oryA1 PRO 64 HG3 -0.15 0.05 0.08 -0.04 2.03 1.97 2oryA1 PRO 64 HD2 -0.09 0.10 0.24 -0.04 3.68 3.89 2oryA1 PRO 64 HD3 -0.13 0.16 0.18 -0.04 3.65 3.82 2oryA1 PHE 65 H -0.33 0.10 0.18 -0.55 8.34 7.73 2oryA1 PHE 65 HA -0.03 -0.03 0.34 -0.75 4.62 4.15 2oryA1 PHE 65 HB2 -0.03 0.23 -0.06 -0.04 3.15 3.24 2oryA1 PHE 65 HB3 -0.04 -0.03 0.20 -0.04 3.06 3.15 2oryA1 PHE 65 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.21 2oryA1 PHE 65 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.33 2oryA1 PHE 65 HZ -0.01 0.01 -0.00 -0.04 7.32 7.27 2oryA1 THR 66 H 0.00 0.37 -0.24 -0.55 8.28 7.87 2oryA1 THR 66 HA -0.06 -0.01 0.49 -0.75 4.39 4.05 2oryA1 THR 66 HB 0.01 0.16 -0.02 -0.04 4.32 4.43 2oryA1 THR 66 HG23 0.02 0.06 -0.18 -0.04 1.22 1.08 2oryA1 ILE 67 H -0.05 -0.05 0.21 -0.55 8.25 7.81 2oryA1 ILE 67 HA 0.09 0.32 0.98 -0.75 4.18 4.81 2oryA1 ILE 67 HB 0.13 0.06 0.13 -0.04 1.89 2.17 2oryA1 ILE 67 HG12 0.12 -0.05 0.03 -0.04 1.49 1.55 2oryA1 ILE 67 HG13 0.44 0.04 -0.35 -0.04 1.21 1.30 2oryA1 ILE 67 HG23 0.05 0.02 -0.18 -0.04 0.93 0.79 2oryA1 ILE 67 HD13 0.23 0.00 -0.02 -0.04 0.88 1.05 2oryA1 PHE 68 H 0.15 -0.03 0.18 -0.55 8.34 8.09 2oryA1 PHE 68 HA 0.16 0.05 0.36 -0.75 4.62 4.43 2oryA1 PHE 68 HB2 0.13 -0.01 0.09 -0.04 3.15 3.33 2oryA1 PHE 68 HB3 0.19 0.09 0.04 -0.04 3.06 3.34 2oryA1 PHE 68 HD2 0.16 -0.01 -0.02 -0.04 7.28 7.38 2oryA1 PHE 68 HE2 0.14 0.02 -0.02 -0.04 7.38 7.49 2oryA1 PHE 68 HZ 0.12 -0.02 -0.02 -0.04 7.32 7.36 2oryA1 ASN 69 H 0.23 -0.01 -0.55 -0.55 8.53 7.64 2oryA1 ASN 69 HA 0.17 0.24 0.91 -0.75 4.76 5.33 2oryA1 ASN 69 HB2 0.24 -0.02 -0.09 -0.04 2.88 2.97 2oryA1 ASN 69 HB3 0.15 0.05 0.08 -0.04 2.79 3.03 2oryA1 ASN 69 HD21 0.14 -0.01 -0.08 -0.04 7.03 7.04 2oryA1 ASN 69 HD22 0.14 0.02 -0.09 -0.04 7.74 7.77 2oryA1 ASP 70 H 0.17 0.48 -0.19 -0.55 8.40 8.31 2oryA1 ASP 70 HA 0.19 0.19 0.47 -0.75 4.63 4.73 2oryA1 ASP 70 HB2 0.10 -0.07 0.09 -0.04 2.71 2.79 2oryA1 ASP 70 HB3 0.08 0.09 -0.02 -0.04 2.70 2.81 2oryA1 ALA 71 H 0.17 0.52 0.38 -0.55 8.40 8.92 2oryA1 ALA 71 HA 0.07 0.17 0.54 -0.75 4.34 4.37 2oryA1 ALA 71 HB3 0.09 0.00 -0.01 -0.04 1.41 1.45 2oryA1 MET 72 H 0.06 0.59 0.34 -0.55 8.47 8.92 2oryA1 MET 72 HA 0.09 0.29 0.85 -0.75 4.52 4.99 2oryA1 MET 72 HB2 0.03 0.03 -0.21 -0.04 2.15 1.96 2oryA1 MET 72 HB3 0.03 -0.03 -0.01 -0.04 2.03 1.98 2oryA1 MET 72 HG2 0.03 0.06 -0.08 -0.04 2.63 2.60 2oryA1 MET 72 HG3 -0.01 0.01 -0.10 -0.04 2.56 2.42 2oryA1 MET 72 HE3 -0.06 0.03 -0.07 -0.04 2.10 1.95 2oryA1 MET 73 H 0.17 0.51 0.36 -0.55 8.47 8.95 2oryA1 MET 73 HA 0.16 0.35 1.00 -0.75 4.52 5.27 2oryA1 MET 73 HB2 0.14 -0.02 -0.03 -0.04 2.15 2.19 2oryA1 MET 73 HB3 0.35 -0.03 0.08 -0.04 2.03 2.39 2oryA1 MET 73 HG2 0.22 -0.04 -0.18 -0.04 2.63 2.59 2oryA1 MET 73 HG3 0.05 0.16 0.06 -0.04 2.56 2.79 2oryA1 MET 73 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.01 2oryA1 TYR 74 H 0.00 0.57 0.40 -0.55 8.29 8.71 2oryA1 TYR 74 HA 0.41 0.20 0.67 -0.75 4.56 5.08 2oryA1 TYR 74 HB2 0.03 0.12 0.11 -0.04 3.06 3.27 2oryA1 TYR 74 HB3 0.00 -0.10 -0.02 -0.04 2.98 2.83 2oryA1 TYR 74 HD2 -0.02 -0.01 -0.23 -0.04 7.15 6.85 2oryA1 TYR 74 HE2 -0.07 -0.01 -0.16 -0.04 6.85 6.57 2oryA1 VAL 75 H 0.31 0.63 0.35 -0.55 8.24 8.97 2oryA1 VAL 75 HA -0.10 0.37 1.20 -0.75 4.13 4.84 2oryA1 VAL 75 HB 0.14 -0.09 0.07 -0.04 2.12 2.20 2oryA1 VAL 75 HG13 0.17 0.01 -0.20 -0.04 0.97 0.91 2oryA1 VAL 75 HG23 -0.08 -0.00 -0.19 -0.04 0.95 0.64 2oryA1 ILE 76 H -0.11 0.65 0.39 -0.55 8.25 8.62 2oryA1 ILE 76 HA 0.14 0.19 0.97 -0.75 4.18 4.73 2oryA1 ILE 76 HB -0.35 -0.05 0.04 -0.04 1.89 1.49 2oryA1 ILE 76 HG12 -0.06 0.02 -0.11 -0.04 1.49 1.29 2oryA1 ILE 76 HG13 0.20 -0.00 -0.23 -0.04 1.21 1.14 2oryA1 ILE 76 HG23 0.21 0.01 -0.19 -0.04 0.93 0.92 2oryA1 ILE 76 HD13 -0.68 0.03 -0.06 -0.04 0.88 0.13 2oryA1 GLN 77 H 0.20 0.70 0.38 -0.55 8.47 9.20 2oryA1 GLN 77 HA -0.02 0.29 1.14 -0.75 4.36 5.01 2oryA1 GLN 77 HB2 0.20 -0.05 -0.05 -0.04 2.15 2.21 2oryA1 GLN 77 HB3 0.10 -0.02 0.11 -0.04 2.02 2.17 2oryA1 GLN 77 HG2 -0.18 0.13 -0.36 -0.04 2.40 1.95 2oryA1 GLN 77 HG3 -0.73 0.02 0.01 -0.04 2.39 1.65 2oryA1 GLN 77 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 2oryA1 GLN 77 HE22 -0.20 0.07 0.00 -0.04 7.69 7.52 2oryA1 LYS 78 H -0.12 0.53 0.26 -0.55 8.42 8.54 2oryA1 LYS 78 HA -0.60 0.02 0.61 -0.75 4.32 3.59 2oryA1 LYS 78 HB2 -0.90 -0.05 0.05 -0.04 1.87 0.94 2oryA1 LYS 78 HB3 -0.29 0.04 0.19 -0.04 1.79 1.69 2oryA1 LYS 78 HG2 -0.29 -0.09 -0.01 -0.04 1.46 1.02 2oryA1 LYS 78 HG3 -0.44 0.24 -0.18 -0.04 1.46 1.04 2oryA1 LYS 78 HD2 -0.40 0.00 0.01 -0.04 1.69 1.27 2oryA1 LYS 78 HD3 -1.15 -0.04 -0.03 -0.04 1.68 0.42 2oryA1 LYS 78 HE2 -0.33 -0.01 -0.05 -0.04 2.99 2.56 2oryA1 LYS 78 HE3 -0.18 -0.02 -0.02 -0.04 2.99 2.74 2oryA1 LYS 79 H -0.28 0.84 0.48 -0.55 8.42 8.92 2oryA1 LYS 79 HA -0.10 -0.00 0.35 -0.75 4.32 3.81 2oryA1 LYS 79 HB2 -0.15 -0.03 0.24 -0.04 1.87 1.89 2oryA1 LYS 79 HB3 -0.08 -0.08 0.03 -0.04 1.79 1.62 2oryA1 LYS 79 HG2 -0.05 0.13 -0.13 -0.04 1.46 1.38 2oryA1 LYS 79 HG3 -0.04 -0.06 -0.06 -0.04 1.46 1.25 2oryA1 LYS 79 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.58 2oryA1 LYS 79 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 2oryA1 LYS 79 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2oryA1 LYS 79 HE3 0.02 0.04 -0.11 -0.04 2.99 2.90 2oryA1 GLY 80 H -0.07 0.10 0.09 -0.55 8.43 8.00 2oryA1 GLY 80 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.79 2oryA1 GLY 80 HA3 -0.08 0.07 0.49 -0.51 4.01 3.97 2oryA1 ALA 81 H -0.15 0.55 -0.20 -0.55 8.40 8.06 2oryA1 ALA 81 HA -0.08 -0.06 0.38 -0.75 4.34 3.82 2oryA1 ALA 81 HB3 -0.14 0.02 0.02 -0.04 1.41 1.27 2oryA1 GLU 82 H -0.06 0.06 0.21 -0.55 8.60 8.27 2oryA1 GLU 82 HA -0.06 0.05 0.57 -0.75 4.29 4.09 2oryA1 GLU 82 HB2 -0.03 -0.04 0.17 -0.04 2.09 2.16 2oryA1 GLU 82 HB3 -0.02 0.03 0.06 -0.04 1.99 2.03 2oryA1 GLU 82 HG2 -0.03 0.01 0.06 -0.04 2.34 2.34 2oryA1 GLU 82 HG3 -0.04 0.09 0.14 -0.04 2.34 2.49 2oryA1 GLY 83 H -0.05 0.12 0.18 -0.55 8.43 8.13 2oryA1 GLY 83 HA2 0.25 0.01 0.35 -0.51 4.01 4.11 2oryA1 GLY 83 HA3 0.08 0.17 0.52 -0.51 4.01 4.28 2oryA1 GLU 84 H -0.51 0.23 -0.10 -0.55 8.60 7.68 2oryA1 GLU 84 HA -0.02 0.18 0.91 -0.75 4.29 4.61 2oryA1 GLU 84 HB2 -0.13 0.04 -0.25 -0.04 2.09 1.71 2oryA1 GLU 84 HB3 -0.16 -0.11 0.16 -0.04 1.99 1.85 2oryA1 GLU 84 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 2oryA1 GLU 84 HG3 -0.04 -0.03 -0.05 -0.04 2.34 2.17 2oryA1 TYR 85 H 0.19 0.85 0.33 -0.55 8.29 9.11 2oryA1 TYR 85 HA 0.09 0.30 1.35 -0.75 4.56 5.54 2oryA1 TYR 85 HB2 0.01 -0.02 0.01 -0.04 3.06 3.02 2oryA1 TYR 85 HB3 0.03 0.00 -0.03 -0.04 2.98 2.95 2oryA1 TYR 85 HD2 0.07 0.08 -0.21 -0.04 7.15 7.04 2oryA1 TYR 85 HE2 0.05 0.01 -0.09 -0.04 6.85 6.78 2oryA1 VAL 86 H 0.07 0.76 0.41 -0.55 8.24 8.92 2oryA1 VAL 86 HA -0.05 0.26 1.09 -0.75 4.13 4.67 2oryA1 VAL 86 HB -0.60 -0.08 0.17 -0.04 2.12 1.56 2oryA1 VAL 86 HG13 -0.52 -0.01 -0.20 -0.04 0.97 0.19 2oryA1 VAL 86 HG23 -0.26 -0.00 -0.14 -0.04 0.95 0.50 2oryA1 ILE 87 H -0.08 0.67 0.34 -0.55 8.25 8.63 2oryA1 ILE 87 HA -0.17 0.24 1.11 -0.75 4.18 4.61 2oryA1 ILE 87 HB -0.05 -0.06 0.19 -0.04 1.89 1.93 2oryA1 ILE 87 HG12 -0.10 0.03 -0.08 -0.04 1.49 1.29 2oryA1 ILE 87 HG13 -0.05 -0.05 -0.21 -0.04 1.21 0.86 2oryA1 ILE 87 HG23 -0.07 0.00 -0.14 -0.04 0.93 0.68 2oryA1 ILE 87 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.62 2oryA1 ALA 88 H -0.52 0.56 0.30 -0.55 8.40 8.20 2oryA1 ALA 88 HA -0.12 0.30 1.04 -0.75 4.34 4.80 2oryA1 ALA 88 HB3 -0.53 -0.02 -0.09 -0.04 1.41 0.73 2oryA1 ILE 89 H -0.02 0.46 0.45 -0.55 8.25 8.60 2oryA1 ILE 89 HA 0.03 0.32 1.22 -0.75 4.18 4.99 2oryA1 ILE 89 HB 0.03 0.00 0.10 -0.04 1.89 1.98 2oryA1 ILE 89 HG12 0.04 0.05 -0.05 -0.04 1.49 1.49 2oryA1 ILE 89 HG13 -0.00 -0.04 -0.59 -0.04 1.21 0.53 2oryA1 ILE 89 HG23 0.04 -0.04 -0.17 -0.04 0.93 0.72 2oryA1 ILE 89 HD13 0.05 -0.03 -0.19 -0.04 0.88 0.67 2oryA1 ARG 90 H 0.02 0.80 0.47 -0.55 8.46 9.19 2oryA1 ARG 90 HA -0.15 0.02 0.92 -0.75 4.34 4.38 2oryA1 ARG 90 HB2 -0.22 -0.02 -0.16 -0.04 1.90 1.47 2oryA1 ARG 90 HB3 -0.04 0.00 0.06 -0.04 1.80 1.78 2oryA1 ARG 90 HG2 0.00 0.31 -0.12 -0.04 1.67 1.82 2oryA1 ARG 90 HG3 -0.60 -0.12 -0.11 -0.04 1.67 0.80 2oryA1 ARG 90 HD2 0.11 -0.14 -0.18 -0.04 3.22 2.97 2oryA1 ARG 90 HD3 -0.11 0.45 -0.19 -0.04 3.22 3.34 2oryA1 GLY 91 H 0.00 0.07 0.08 -0.55 8.43 8.03 2oryA1 GLY 91 HA2 0.01 0.31 0.86 -0.51 4.01 4.68 2oryA1 GLY 91 HA3 -0.07 -0.16 0.38 -0.51 4.01 3.64 2oryA1 THR 92 H -0.18 0.04 0.10 -0.55 8.28 7.69 2oryA1 THR 92 HA 0.03 0.15 0.42 -0.75 4.39 4.23 2oryA1 THR 92 HB -0.29 -0.08 -0.08 -0.04 4.32 3.83 2oryA1 THR 92 HG23 0.15 -0.03 -0.01 -0.04 1.22 1.30 2oryA1 ASN 93 H 0.05 0.15 0.12 -0.55 8.53 8.30 2oryA1 ASN 93 HA 0.01 0.14 0.40 -0.75 4.76 4.56 2oryA1 ASN 93 HB2 0.09 0.19 0.14 -0.04 2.88 3.26 2oryA1 ASN 93 HB3 0.11 -0.09 0.16 -0.04 2.79 2.92 2oryA1 ASN 93 HD21 0.12 -0.01 -0.01 -0.04 7.03 7.09 2oryA1 ASN 93 HD22 0.11 0.06 -0.01 -0.04 7.74 7.86 2oryA1 PRO 94 HA -0.02 0.07 0.35 -0.51 4.44 4.33 2oryA1 PRO 94 HB2 0.28 -0.01 0.00 -0.04 2.28 2.51 2oryA1 PRO 94 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2oryA1 PRO 94 HG2 -0.19 -0.02 -0.02 -0.04 2.03 1.76 2oryA1 PRO 94 HG3 -0.63 0.09 0.02 -0.04 2.03 1.47 2oryA1 PRO 94 HD2 -0.11 0.03 0.18 -0.04 3.68 3.74 2oryA1 PRO 94 HD3 -0.25 0.29 0.19 -0.04 3.65 3.84 2oryA1 VAL 95 H 0.10 0.14 -0.29 -0.55 8.24 7.64 2oryA1 VAL 95 HA 0.14 0.10 0.40 -0.75 4.13 4.02 2oryA1 VAL 95 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 2oryA1 VAL 95 HG13 -0.08 0.04 -0.03 -0.04 0.97 0.87 2oryA1 VAL 95 HG23 0.09 0.02 -0.06 -0.04 0.95 0.95 2oryA1 SER 96 H 0.27 0.27 -0.24 -0.55 8.46 8.22 2oryA1 SER 96 HA 0.05 0.10 0.54 -0.75 4.49 4.43 2oryA1 SER 96 HB2 0.30 0.12 0.14 -0.04 3.95 4.46 2oryA1 SER 96 HB3 0.12 -0.09 0.17 -0.04 3.93 4.09 2oryA1 ILE 97 H -0.05 0.54 -0.33 -0.55 8.25 7.86 2oryA1 ILE 97 HA -1.26 0.08 0.22 -0.75 4.18 2.46 2oryA1 ILE 97 HB -0.40 -0.05 0.08 -0.04 1.89 1.48 2oryA1 ILE 97 HG12 -0.22 0.02 0.04 -0.04 1.49 1.29 2oryA1 ILE 97 HG13 0.04 0.18 0.03 -0.04 1.21 1.42 2oryA1 ILE 97 HG23 -0.77 -0.01 -0.14 -0.04 0.93 -0.03 2oryA1 ILE 97 HD13 -0.15 -0.04 -0.06 -0.04 0.88 0.59 2oryA1 SER 98 H -0.41 0.12 -0.15 -0.55 8.46 7.47 2oryA1 SER 98 HA -1.10 0.03 0.36 -0.75 4.49 3.03 2oryA1 SER 98 HB2 -0.33 -0.03 0.09 -0.04 3.95 3.64 2oryA1 SER 98 HB3 -0.14 0.02 0.01 -0.04 3.93 3.78 2oryA1 ASP 99 H -0.24 0.26 -0.28 -0.55 8.40 7.59 2oryA1 ASP 99 HA -0.05 0.12 0.57 -0.75 4.63 4.51 2oryA1 ASP 99 HB2 -0.08 0.09 0.16 -0.04 2.71 2.83 2oryA1 ASP 99 HB3 -0.17 0.02 -0.01 -0.04 2.70 2.49 2oryA1 TRP 100 H -0.36 0.34 0.03 -0.55 7.97 7.43 2oryA1 TRP 100 HA -0.50 0.14 0.57 -0.75 4.62 4.08 2oryA1 TRP 100 HB2 -0.10 0.08 0.10 -0.04 3.23 3.27 2oryA1 TRP 100 HB3 -0.33 -0.05 0.05 -0.04 3.23 2.86 2oryA1 TRP 100 HD1 -0.08 -0.03 -0.18 -0.04 7.22 6.89 2oryA1 TRP 100 HE1 -0.02 0.08 -0.39 -0.04 10.20 9.82 2oryA1 TRP 100 HE3 0.06 0.04 -0.31 -0.04 7.59 7.34 2oryA1 TRP 100 HZ2 -0.08 0.06 0.02 -0.04 7.44 7.41 2oryA1 TRP 100 HZ3 0.06 0.03 -0.08 -0.04 7.13 7.10 2oryA1 TRP 100 HH2 -0.06 0.03 -0.03 -0.04 7.19 7.09 2oryA1 LEU 101 H -0.93 0.44 -0.16 -0.55 8.37 7.18 2oryA1 LEU 101 HA -0.03 0.19 0.85 -0.75 4.35 4.61 2oryA1 LEU 101 HB2 -1.96 -0.05 0.00 -0.04 1.64 -0.41 2oryA1 LEU 101 HB3 -0.98 0.11 0.13 -0.04 1.64 0.86 2oryA1 LEU 101 HG -0.26 0.02 -0.31 -0.04 1.64 1.04 2oryA1 LEU 101 HD13 -0.57 0.00 -0.02 -0.04 0.93 0.30 2oryA1 LEU 101 HD23 -0.45 -0.01 -0.09 -0.04 0.89 0.30 2oryA1 PHE 102 H -0.21 0.19 0.05 -0.55 8.34 7.82 2oryA1 PHE 102 HA -0.06 0.07 0.35 -0.75 4.62 4.21 2oryA1 PHE 102 HB2 -0.10 0.32 0.23 -0.04 3.15 3.55 2oryA1 PHE 102 HB3 -0.07 -0.03 -0.00 -0.04 3.06 2.91 2oryA1 PHE 102 HD2 -0.17 -0.03 -0.06 -0.04 7.28 6.97 2oryA1 PHE 102 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.12 2oryA1 PHE 102 HZ -0.01 0.02 -0.08 -0.04 7.32 7.20 2oryA1 ASN 103 H 0.06 0.23 -0.38 -0.55 8.53 7.90 2oryA1 ASN 103 HA 0.08 0.16 0.71 -0.75 4.76 4.96 2oryA1 ASN 103 HB2 0.12 0.33 0.18 -0.04 2.88 3.47 2oryA1 ASN 103 HB3 0.25 -0.08 0.21 -0.04 2.79 3.12 2oryA1 ASN 103 HD21 0.19 -0.14 -0.06 -0.04 7.03 6.98 2oryA1 ASN 103 HD22 0.09 0.43 0.21 -0.04 7.74 8.43 2oryA1 ASP 104 H 0.21 0.43 -0.65 -0.55 8.40 7.84 2oryA1 ASP 104 HA 0.23 0.01 0.53 -0.75 4.63 4.65 2oryA1 ASP 104 HB2 0.32 0.22 0.07 -0.04 2.71 3.29 2oryA1 ASP 104 HB3 0.27 0.04 0.13 -0.04 2.70 3.10 2oryA1 PHE 105 H 0.44 0.24 0.24 -0.55 8.34 8.70 2oryA1 PHE 105 HA 0.01 0.14 0.39 -0.75 4.62 4.41 2oryA1 PHE 105 HB2 0.04 -0.03 0.16 -0.04 3.15 3.27 2oryA1 PHE 105 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.98 2oryA1 PHE 105 HD2 0.05 0.08 0.07 -0.04 7.28 7.43 2oryA1 PHE 105 HE2 0.05 -0.00 0.02 -0.04 7.38 7.40 2oryA1 PHE 105 HZ 0.04 -0.02 0.01 -0.04 7.32 7.30 2oryA1 MET 106 H 0.14 0.10 -0.14 -0.55 8.47 8.03 2oryA1 MET 106 HA 0.06 0.11 0.40 -0.75 4.52 4.34 2oryA1 MET 106 HB2 0.08 0.04 0.08 -0.04 2.15 2.30 2oryA1 MET 106 HB3 0.05 -0.12 0.06 -0.04 2.03 1.98 2oryA1 MET 106 HG2 0.15 -0.03 -0.22 -0.04 2.63 2.49 2oryA1 MET 106 HG3 0.07 0.03 0.01 -0.04 2.56 2.63 2oryA1 MET 106 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 2oryA1 VAL 107 H -0.16 0.39 -0.56 -0.55 8.24 7.36 2oryA1 VAL 107 HA -0.22 0.06 1.02 -0.75 4.13 4.23 2oryA1 VAL 107 HB -1.07 0.00 0.09 -0.04 2.12 1.11 2oryA1 VAL 107 HG13 -1.56 -0.03 -0.07 -0.04 0.97 -0.74 2oryA1 VAL 107 HG23 -0.74 0.09 -0.07 -0.04 0.95 0.19 2oryA1 SER 108 H -0.06 0.33 0.10 -0.55 8.46 8.29 2oryA1 SER 108 HA -0.01 0.26 0.61 -0.75 4.49 4.59 2oryA1 SER 108 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.04 2oryA1 SER 108 HB3 -0.04 0.01 0.15 -0.04 3.93 4.00 2oryA1 ALA 109 H 0.01 0.03 -0.25 -0.55 8.40 7.64 2oryA1 ALA 109 HA 0.01 0.20 0.82 -0.75 4.34 4.62 2oryA1 ALA 109 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 2oryA1 MET 110 H -0.01 0.23 0.15 -0.55 8.47 8.30 2oryA1 MET 110 HA -0.01 0.09 1.00 -0.75 4.52 4.84 2oryA1 MET 110 HB2 -0.06 -0.02 -0.10 -0.04 2.15 1.93 2oryA1 MET 110 HB3 -0.07 0.04 -0.11 -0.04 2.03 1.85 2oryA1 MET 110 HG2 -0.04 0.00 -0.31 -0.04 2.63 2.24 2oryA1 MET 110 HG3 -0.05 0.00 -0.58 -0.04 2.56 1.89 2oryA1 MET 110 HE3 -0.48 -0.04 -0.33 -0.04 2.10 1.21 2oryA1 LYS 111 H -0.03 0.74 0.26 -0.55 8.42 8.84 2oryA1 LYS 111 HA -0.03 0.15 0.90 -0.75 4.32 4.59 2oryA1 LYS 111 HB2 -0.06 -0.03 -0.01 -0.04 1.87 1.73 2oryA1 LYS 111 HB3 -0.07 0.15 -0.05 -0.04 1.79 1.77 2oryA1 LYS 111 HG2 -0.06 0.03 0.02 -0.04 1.46 1.42 2oryA1 LYS 111 HG3 -0.04 -0.06 -0.26 -0.04 1.46 1.06 2oryA1 LYS 111 HD2 -0.21 -0.05 -0.07 -0.04 1.69 1.32 2oryA1 LYS 111 HD3 -0.16 0.05 -0.04 -0.04 1.68 1.49 2oryA1 LYS 111 HE2 -0.17 0.01 -0.05 -0.04 2.99 2.74 2oryA1 LYS 111 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 2oryA1 LYS 112 H -0.02 0.13 0.13 -0.55 8.42 8.10 2oryA1 LYS 112 HA 0.06 0.15 0.70 -0.75 4.32 4.48 2oryA1 LYS 112 HB2 0.04 0.10 0.12 -0.04 1.87 2.09 2oryA1 LYS 112 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 2oryA1 LYS 112 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.38 2oryA1 LYS 112 HG3 -0.05 -0.03 -0.10 -0.04 1.46 1.24 2oryA1 LYS 112 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.50 2oryA1 LYS 112 HD3 -0.01 0.19 -0.11 -0.04 1.68 1.70 2oryA1 LYS 112 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 2oryA1 LYS 112 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2oryA1 TRP 113 H 0.30 0.38 0.10 -0.55 7.97 8.20 2oryA1 TRP 113 HA 0.01 0.05 0.39 -0.75 4.62 4.31 2oryA1 TRP 113 HB2 0.26 -0.10 -0.06 -0.04 3.23 3.29 2oryA1 TRP 113 HB3 0.08 0.06 0.11 -0.04 3.23 3.44 2oryA1 TRP 113 HD1 0.01 0.16 -0.08 -0.04 7.22 7.26 2oryA1 TRP 113 HE1 0.35 0.13 -0.24 -0.04 10.20 10.40 2oryA1 TRP 113 HE3 0.15 -0.02 -0.06 -0.04 7.59 7.62 2oryA1 TRP 113 HZ2 0.44 0.09 -0.36 -0.04 7.44 7.57 2oryA1 TRP 113 HZ3 0.24 -0.02 -0.09 -0.04 7.13 7.22 2oryA1 TRP 113 HH2 0.42 0.13 -0.07 -0.04 7.19 7.62 2oryA1 PRO 114 HA -0.35 0.18 0.65 -0.51 4.44 4.40 2oryA1 PRO 114 HB2 -0.77 0.03 0.04 -0.04 2.28 1.54 2oryA1 PRO 114 HB3 -0.42 0.03 0.06 -0.04 2.02 1.65 2oryA1 PRO 114 HG2 -1.82 0.03 0.01 -0.04 2.03 0.20 2oryA1 PRO 114 HG3 -0.59 0.01 0.03 -0.04 2.03 1.45 2oryA1 PRO 114 HD2 -0.74 0.00 0.18 -0.04 3.68 3.08 2oryA1 PRO 114 HD3 -0.27 0.32 0.21 -0.04 3.65 3.87 2oryA1 TYR 115 H -1.47 0.03 -0.25 -0.55 8.29 6.05 2oryA1 TYR 115 HA -0.15 0.29 0.90 -0.75 4.56 4.84 2oryA1 TYR 115 HB2 -0.18 -0.02 -0.05 -0.04 3.06 2.76 2oryA1 TYR 115 HB3 0.03 0.09 0.04 -0.04 2.98 3.11 2oryA1 TYR 115 HD2 -0.95 0.03 -0.09 -0.04 7.15 6.09 2oryA1 TYR 115 HE2 -0.34 -0.01 -0.08 -0.04 6.85 6.38 2oryA1 ALA 116 H 0.03 0.27 -0.21 -0.55 8.40 7.94 2oryA1 ALA 116 HA 0.08 0.09 0.36 -0.75 4.34 4.11 2oryA1 ALA 116 HB3 0.15 0.05 -0.05 -0.04 1.41 1.52 2oryA1 SER 117 H -0.01 0.26 0.15 -0.55 8.46 8.32 2oryA1 SER 117 HA -0.02 0.15 0.87 -0.75 4.49 4.74 2oryA1 SER 117 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.89 2oryA1 SER 117 HB3 -0.00 0.07 -0.11 -0.04 3.93 3.85 2oryA1 VAL 118 H -0.03 0.24 0.10 -0.55 8.24 8.00 2oryA1 VAL 118 HA -0.01 0.18 0.91 -0.75 4.13 4.46 2oryA1 VAL 118 HB -0.02 -0.10 -0.01 -0.04 2.12 1.96 2oryA1 VAL 118 HG13 0.04 0.04 -0.17 -0.04 0.97 0.84 2oryA1 VAL 118 HG23 -0.09 0.01 -0.28 -0.04 0.95 0.55 2oryA1 GLU 119 H 0.01 0.18 0.09 -0.55 8.60 8.33 2oryA1 GLU 119 HA 0.01 -0.02 0.39 -0.75 4.29 3.91 2oryA1 GLU 119 HB2 0.01 0.01 0.16 -0.04 2.09 2.24 2oryA1 GLU 119 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 2oryA1 GLU 119 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 2oryA1 GLU 119 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 2oryA1 GLY 120 H 0.01 0.10 0.23 -0.55 8.43 8.21 2oryA1 GLY 120 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 2oryA1 GLY 120 HA3 0.01 0.06 0.46 -0.51 4.01 4.03 2oryA1 ARG 121 H 0.01 0.53 0.05 -0.55 8.46 8.49 2oryA1 ARG 121 HA 0.01 0.13 0.82 -0.75 4.34 4.55 2oryA1 ARG 121 HB2 0.01 0.02 -0.02 -0.04 1.90 1.86 2oryA1 ARG 121 HB3 0.02 -0.13 -0.03 -0.04 1.80 1.62 2oryA1 ARG 121 HG2 0.02 0.20 -0.55 -0.04 1.67 1.30 2oryA1 ARG 121 HG3 0.03 -0.04 -0.15 -0.04 1.67 1.47 2oryA1 ARG 121 HD2 0.03 -0.12 -0.01 -0.04 3.22 3.07 2oryA1 ARG 121 HD3 0.02 0.20 0.07 -0.04 3.22 3.47 2oryA1 ILE 122 H 0.02 0.16 0.02 -0.55 8.25 7.90 2oryA1 ILE 122 HA 0.02 0.23 0.94 -0.75 4.18 4.61 2oryA1 ILE 122 HB 0.01 -0.04 0.16 -0.04 1.89 1.98 2oryA1 ILE 122 HG12 0.00 0.02 -0.06 -0.04 1.49 1.41 2oryA1 ILE 122 HG13 0.01 0.10 -0.12 -0.04 1.21 1.16 2oryA1 ILE 122 HG23 0.01 0.01 -0.12 -0.04 0.93 0.78 2oryA1 ILE 122 HD13 0.01 -0.07 -0.34 -0.04 0.88 0.43 2oryA1 LEU 123 H 0.06 0.25 -0.01 -0.55 8.37 8.12 2oryA1 LEU 123 HA 0.11 -0.09 0.48 -0.75 4.35 4.10 2oryA1 LEU 123 HB2 0.18 0.11 0.16 -0.04 1.64 2.04 2oryA1 LEU 123 HB3 0.25 -0.01 -0.04 -0.04 1.64 1.80 2oryA1 LEU 123 HG 0.04 0.08 -0.35 -0.04 1.64 1.36 2oryA1 LEU 123 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.66 2oryA1 LEU 123 HD23 -0.27 0.06 -0.12 -0.04 0.89 0.52 2oryA1 LYS 124 H 0.09 0.09 0.28 -0.55 8.42 8.32 2oryA1 LYS 124 HA 0.07 0.22 0.93 -0.75 4.32 4.79 2oryA1 LYS 124 HB2 -0.05 -0.04 -0.02 -0.04 1.87 1.71 2oryA1 LYS 124 HB3 -0.05 0.07 -0.15 -0.04 1.79 1.62 2oryA1 LYS 124 HG2 0.01 0.01 -0.33 -0.04 1.46 1.11 2oryA1 LYS 124 HG3 0.02 -0.05 -0.70 -0.04 1.46 0.69 2oryA1 LYS 124 HD2 -0.04 0.02 -0.14 -0.04 1.69 1.48 2oryA1 LYS 124 HD3 -0.03 0.01 -0.24 -0.04 1.68 1.37 2oryA1 LYS 124 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.80 2oryA1 LYS 124 HE3 -0.01 -0.03 -0.14 -0.04 2.99 2.78 2oryA1 ILE 125 H -0.01 0.81 0.33 -0.55 8.25 8.82 2oryA1 ILE 125 HA -0.24 0.07 1.04 -0.75 4.18 4.29 2oryA1 ILE 125 HB -0.15 0.06 0.07 -0.04 1.89 1.83 2oryA1 ILE 125 HG12 0.10 0.08 -0.04 -0.04 1.49 1.59 2oryA1 ILE 125 HG13 -0.01 -0.01 -0.13 -0.04 1.21 1.02 2oryA1 ILE 125 HG23 -0.70 -0.03 -0.21 -0.04 0.93 -0.05 2oryA1 ILE 125 HD13 0.22 -0.01 -0.11 -0.04 0.88 0.94 2oryA1 SER 126 H 0.01 0.56 0.38 -0.55 8.46 8.87 2oryA1 SER 126 HA 0.03 0.23 0.63 -0.75 4.49 4.63 2oryA1 SER 126 HB2 -0.08 0.10 0.30 -0.04 3.95 4.22 2oryA1 SER 126 HB3 0.10 0.12 0.20 -0.04 3.93 4.31 2oryA1 GLU 127 H 0.02 0.67 0.38 -0.55 8.60 9.12 2oryA1 GLU 127 HA -0.01 0.04 0.43 -0.75 4.29 4.00 2oryA1 GLU 127 HB2 0.13 0.09 0.14 -0.04 2.09 2.42 2oryA1 GLU 127 HB3 0.37 -0.04 0.02 -0.04 1.99 2.30 2oryA1 GLU 127 HG2 0.04 -0.02 -0.19 -0.04 2.34 2.13 2oryA1 GLU 127 HG3 0.05 0.13 -0.45 -0.04 2.34 2.03 2oryA1 SER 128 H 0.02 0.45 -0.07 -0.55 8.46 8.32 2oryA1 SER 128 HA 0.13 0.04 0.35 -0.75 4.49 4.25 2oryA1 SER 128 HB2 -0.06 -0.02 -0.20 -0.04 3.95 3.63 2oryA1 SER 128 HB3 -0.07 -0.02 -0.01 -0.04 3.93 3.79 2oryA1 THR 129 H 0.02 0.16 -0.19 -0.55 8.28 7.72 2oryA1 THR 129 HA 0.08 0.07 0.44 -0.75 4.39 4.23 2oryA1 THR 129 HB 0.06 -0.00 0.00 -0.04 4.32 4.34 2oryA1 THR 129 HG23 0.07 -0.03 0.07 -0.04 1.22 1.29 2oryA1 SER 130 H 0.00 0.52 -0.25 -0.55 8.46 8.19 2oryA1 SER 130 HA -0.04 0.00 0.33 -0.75 4.49 4.03 2oryA1 SER 130 HB2 -0.07 0.05 0.02 -0.04 3.95 3.90 2oryA1 SER 130 HB3 -0.18 0.03 0.18 -0.04 3.93 3.92 2oryA1 TYR 131 H 0.05 0.81 -0.10 -0.55 8.29 8.50 2oryA1 TYR 131 HA -0.05 0.02 0.44 -0.75 4.56 4.22 2oryA1 TYR 131 HB2 -0.01 0.10 0.09 -0.04 3.06 3.21 2oryA1 TYR 131 HB3 -0.04 -0.03 -0.02 -0.04 2.98 2.85 2oryA1 TYR 131 HD2 -0.02 0.09 -0.05 -0.04 7.15 7.13 2oryA1 TYR 131 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 2oryA1 GLY 132 H 0.08 0.36 -0.30 -0.55 8.43 8.02 2oryA1 GLY 132 HA2 0.00 0.05 0.40 -0.51 4.01 3.95 2oryA1 GLY 132 HA3 0.04 0.03 0.30 -0.51 4.01 3.86 2oryA1 LEU 133 H -0.00 0.76 -0.08 -0.55 8.37 8.50 2oryA1 LEU 133 HA -0.04 0.02 0.40 -0.75 4.35 3.98 2oryA1 LEU 133 HB2 0.05 -0.03 0.01 -0.04 1.64 1.64 2oryA1 LEU 133 HB3 -0.04 0.11 0.09 -0.04 1.64 1.76 2oryA1 LEU 133 HG -0.33 -0.00 -0.32 -0.04 1.64 0.95 2oryA1 LEU 133 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 2oryA1 LEU 133 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2oryA1 LYS 134 H -0.11 0.54 -0.15 -0.55 8.42 8.14 2oryA1 LYS 134 HA -0.19 0.01 0.37 -0.75 4.32 3.74 2oryA1 LYS 134 HB2 -0.10 0.07 0.10 -0.04 1.87 1.90 2oryA1 LYS 134 HB3 -0.10 -0.04 -0.01 -0.04 1.79 1.60 2oryA1 LYS 134 HG2 -0.20 0.37 0.09 -0.04 1.46 1.67 2oryA1 LYS 134 HG3 -0.21 -0.07 -0.03 -0.04 1.46 1.11 2oryA1 LYS 134 HD2 -0.16 -0.02 -0.03 -0.04 1.69 1.44 2oryA1 LYS 134 HD3 -0.19 -0.02 -0.01 -0.04 1.68 1.41 2oryA1 LYS 134 HE2 -0.17 -0.00 -0.07 -0.04 2.99 2.71 2oryA1 LYS 134 HE3 -0.20 -0.05 -0.11 -0.04 2.99 2.60 2oryA1 THR 135 H -0.09 0.52 -0.27 -0.55 8.28 7.89 2oryA1 THR 135 HA -0.11 0.02 0.42 -0.75 4.39 3.97 2oryA1 THR 135 HB -0.44 -0.06 0.01 -0.04 4.32 3.79 2oryA1 THR 135 HG23 -0.25 0.15 0.05 -0.04 1.22 1.13 2oryA1 LEU 136 H -0.06 0.41 -0.26 -0.55 8.37 7.92 2oryA1 LEU 136 HA 0.06 0.04 0.46 -0.75 4.35 4.15 2oryA1 LEU 136 HB2 -0.05 0.13 0.10 -0.04 1.64 1.78 2oryA1 LEU 136 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.55 2oryA1 LEU 136 HG 0.00 0.27 0.03 -0.04 1.64 1.90 2oryA1 LEU 136 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 2oryA1 LEU 136 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 2oryA1 GLN 137 H -0.15 0.43 -0.21 -0.55 8.47 7.99 2oryA1 GLN 137 HA -0.12 -0.03 0.48 -0.75 4.36 3.94 2oryA1 GLN 137 HB2 -0.25 0.10 0.06 -0.04 2.15 2.02 2oryA1 GLN 137 HB3 -0.31 -0.08 0.06 -0.04 2.02 1.65 2oryA1 GLN 137 HG2 -1.41 -0.07 -0.04 -0.04 2.40 0.84 2oryA1 GLN 137 HG3 -0.53 0.37 -0.02 -0.04 2.39 2.17 2oryA1 GLN 137 HE21 -1.16 -0.02 -0.09 -0.04 6.97 5.66 2oryA1 GLN 137 HE22 -3.29 -0.00 -0.09 -0.04 7.69 4.26 2oryA1 LYS 138 H -0.02 0.28 -0.41 -0.55 8.42 7.72 2oryA1 LYS 138 HA 0.05 0.13 0.88 -0.75 4.32 4.62 2oryA1 LYS 138 HB2 0.01 0.08 0.07 -0.04 1.87 1.98 2oryA1 LYS 138 HB3 0.04 -0.07 0.06 -0.04 1.79 1.78 2oryA1 LYS 138 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.34 2oryA1 LYS 138 HG3 -0.04 0.02 -0.14 -0.04 1.46 1.26 2oryA1 LYS 138 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 2oryA1 LYS 138 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.52 2oryA1 LYS 138 HE2 -0.05 0.12 -0.18 -0.04 2.99 2.84 2oryA1 LYS 138 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.85 2oryA1 LEU 139 H 0.11 0.17 -0.25 -0.55 8.37 7.85 2oryA1 LEU 139 HA 0.14 -0.01 0.33 -0.75 4.35 4.05 2oryA1 LEU 139 HB2 0.31 0.08 0.08 -0.04 1.64 2.06 2oryA1 LEU 139 HB3 0.25 -0.08 -0.13 -0.04 1.64 1.65 2oryA1 LEU 139 HG 0.12 0.33 -0.03 -0.04 1.64 2.02 2oryA1 LEU 139 HD13 0.19 -0.02 -0.11 -0.04 0.93 0.95 2oryA1 LEU 139 HD23 0.17 -0.05 -0.31 -0.04 0.89 0.66 2oryA1 LYS 140 H 0.07 0.19 0.12 -0.55 8.42 8.25 2oryA1 LYS 140 HA 0.21 0.37 0.65 -0.75 4.32 4.79 2oryA1 LYS 140 HB2 0.05 -0.07 0.01 -0.04 1.87 1.82 2oryA1 LYS 140 HB3 0.05 -0.06 -0.06 -0.04 1.79 1.67 2oryA1 LYS 140 HG2 0.18 -0.00 -0.57 -0.04 1.46 1.02 2oryA1 LYS 140 HG3 0.12 0.21 -0.52 -0.04 1.46 1.23 2oryA1 LYS 140 HD2 0.06 -0.05 -0.11 -0.04 1.69 1.56 2oryA1 LYS 140 HD3 0.08 0.01 -0.28 -0.04 1.68 1.45 2oryA1 LYS 140 HE2 0.11 -0.12 -0.12 -0.04 2.99 2.81 2oryA1 LYS 140 HE3 0.08 0.05 -0.08 -0.04 2.99 3.00 2oryA1 PRO 141 HA -0.34 -0.00 0.48 -0.51 4.44 4.07 2oryA1 PRO 141 HB2 -0.38 0.03 -0.37 -0.04 2.28 1.52 2oryA1 PRO 141 HB3 -0.54 0.02 -0.09 -0.04 2.02 1.37 2oryA1 PRO 141 HG2 -1.49 0.06 0.02 -0.04 2.03 0.58 2oryA1 PRO 141 HG3 -1.97 -0.07 -0.03 -0.04 2.03 -0.08 2oryA1 PRO 141 HD2 -0.18 0.10 0.20 -0.04 3.68 3.76 2oryA1 PRO 141 HD3 -0.17 0.31 0.19 -0.04 3.65 3.94 2oryA1 LYS 142 H -0.17 0.08 0.20 -0.55 8.42 7.98 2oryA1 LYS 142 HA -0.09 0.15 0.67 -0.75 4.32 4.29 2oryA1 LYS 142 HB2 -0.11 0.02 0.14 -0.04 1.87 1.88 2oryA1 LYS 142 HB3 -0.10 -0.11 0.24 -0.04 1.79 1.78 2oryA1 LYS 142 HG2 -0.07 0.04 0.09 -0.04 1.46 1.48 2oryA1 LYS 142 HG3 -0.09 0.01 0.16 -0.04 1.46 1.49 2oryA1 LYS 142 HD2 -0.08 -0.01 0.14 -0.04 1.69 1.70 2oryA1 LYS 142 HD3 -0.07 -0.03 0.12 -0.04 1.68 1.66 2oryA1 LYS 142 HE2 -0.07 -0.03 0.12 -0.04 2.99 2.98 2oryA1 LYS 142 HE3 -0.06 0.02 0.12 -0.04 2.99 3.02 2oryA1 SER 143 H -0.13 0.10 0.17 -0.55 8.46 8.05 2oryA1 SER 143 HA -0.11 0.05 0.44 -0.75 4.49 4.11 2oryA1 SER 143 HB2 -0.18 0.03 0.14 -0.04 3.95 3.90 2oryA1 SER 143 HB3 -0.32 -0.01 0.14 -0.04 3.93 3.69 2oryA1 HIS 144 H 0.05 0.14 0.16 -0.55 8.41 8.22 2oryA1 HIS 144 HA -0.04 0.00 0.31 -0.75 4.63 4.15 2oryA1 HIS 144 HB2 -0.05 0.24 0.11 -0.04 3.26 3.52 2oryA1 HIS 144 HB3 -0.04 -0.02 0.16 -0.04 3.20 3.25 2oryA1 HIS 144 HD2 -0.03 0.01 -0.06 -0.04 6.97 6.84 2oryA1 HIS 144 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 2oryA1 ILE 145 H -0.05 0.30 -0.48 -0.55 8.25 7.48 2oryA1 ILE 145 HA -0.07 0.18 0.76 -0.75 4.18 4.29 2oryA1 ILE 145 HB -0.18 0.09 -0.05 -0.04 1.89 1.71 2oryA1 ILE 145 HG12 -0.09 0.16 -0.34 -0.04 1.49 1.19 2oryA1 ILE 145 HG13 -0.13 -0.14 -0.05 -0.04 1.21 0.85 2oryA1 ILE 145 HG23 -0.23 0.08 -0.24 -0.04 0.93 0.50 2oryA1 ILE 145 HD13 -0.08 0.01 -0.19 -0.04 0.88 0.57 2oryA1 PRO 146 HA -0.04 -0.04 0.40 -0.51 4.44 4.25 2oryA1 PRO 146 HB2 -0.05 -0.03 -0.50 -0.04 2.28 1.65 2oryA1 PRO 146 HB3 -0.00 0.04 0.05 -0.04 2.02 2.06 2oryA1 PRO 146 HG2 -0.11 0.43 -0.01 -0.04 2.03 2.30 2oryA1 PRO 146 HG3 -0.04 0.08 0.02 -0.04 2.03 2.04 2oryA1 PRO 146 HD2 -0.10 0.07 0.19 -0.04 3.68 3.80 2oryA1 PRO 146 HD3 -0.05 0.11 0.11 -0.04 3.65 3.78 2oryA1 GLY 147 H 0.01 0.12 0.18 -0.55 8.43 8.20 2oryA1 GLY 147 HA2 0.16 0.04 0.35 -0.51 4.01 4.06 2oryA1 GLY 147 HA3 -0.30 -0.00 0.54 -0.51 4.01 3.74 2oryA1 GLU 148 H -0.06 0.11 -0.16 -0.55 8.60 7.94 2oryA1 GLU 148 HA -0.12 0.10 0.13 -0.75 4.29 3.65 2oryA1 GLU 148 HB2 -0.04 0.17 0.08 -0.04 2.09 2.25 2oryA1 GLU 148 HB3 0.00 -0.09 0.05 -0.04 1.99 1.91 2oryA1 GLU 148 HG2 -0.02 0.07 -0.35 -0.04 2.34 2.00 2oryA1 GLU 148 HG3 -0.06 0.02 -0.45 -0.04 2.34 1.80 2oryA1 ASN 149 H -0.05 0.61 0.16 -0.55 8.53 8.71 2oryA1 ASN 149 HA 0.03 0.02 0.32 -0.75 4.76 4.37 2oryA1 ASN 149 HB2 0.04 0.16 -0.11 -0.04 2.88 2.92 2oryA1 ASN 149 HB3 0.04 -0.05 0.22 -0.04 2.79 2.96 2oryA1 ASN 149 HD21 -0.02 -0.09 0.01 -0.04 7.03 6.89 2oryA1 ASN 149 HD22 0.00 0.06 0.05 -0.04 7.74 7.81 2oryA1 LYS 150 H 0.16 0.41 0.01 -0.55 8.42 8.45 2oryA1 LYS 150 HA 0.17 0.07 0.91 -0.75 4.32 4.72 2oryA1 LYS 150 HB2 0.42 0.12 0.01 -0.04 1.87 2.38 2oryA1 LYS 150 HB3 0.31 -0.09 -0.03 -0.04 1.79 1.93 2oryA1 LYS 150 HG2 0.16 -0.08 -0.09 -0.04 1.46 1.41 2oryA1 LYS 150 HG3 0.14 0.12 -0.50 -0.04 1.46 1.19 2oryA1 LYS 150 HD2 0.24 0.08 -0.25 -0.04 1.69 1.71 2oryA1 LYS 150 HD3 0.31 -0.06 -0.10 -0.04 1.68 1.78 2oryA1 LYS 150 HE2 0.11 -0.05 -0.07 -0.04 2.99 2.94 2oryA1 LYS 150 HE3 0.10 0.05 -0.09 -0.04 2.99 3.01 2oryA1 THR 151 H 0.18 0.02 0.14 -0.55 8.28 8.07 2oryA1 THR 151 HA 0.31 0.57 0.55 -0.75 4.39 5.06 2oryA1 THR 151 HB 0.12 0.13 0.18 -0.04 4.32 4.71 2oryA1 THR 151 HG23 0.11 0.04 0.03 -0.04 1.22 1.36 2oryA1 ILE 152 H -0.01 0.33 0.13 -0.55 8.25 8.15 2oryA1 ILE 152 HA -0.95 0.09 0.34 -0.75 4.18 2.90 2oryA1 ILE 152 HB -0.68 0.10 0.06 -0.04 1.89 1.34 2oryA1 ILE 152 HG12 -0.23 0.02 -0.11 -0.04 1.49 1.13 2oryA1 ILE 152 HG13 -0.27 -0.04 -0.21 -0.04 1.21 0.65 2oryA1 ILE 152 HG23 0.10 0.02 -0.01 -0.04 0.93 1.01 2oryA1 ILE 152 HD13 -0.84 0.00 -0.08 -0.04 0.88 -0.08 2oryA1 LEU 153 H 0.09 0.16 -0.12 -0.55 8.37 7.95 2oryA1 LEU 153 HA -0.10 0.09 0.35 -0.75 4.35 3.94 2oryA1 LEU 153 HB2 0.27 0.03 0.06 -0.04 1.64 1.95 2oryA1 LEU 153 HB3 0.13 -0.03 0.06 -0.04 1.64 1.76 2oryA1 LEU 153 HG -0.01 0.01 -0.17 -0.04 1.64 1.42 2oryA1 LEU 153 HD13 -0.25 0.04 -0.00 -0.04 0.93 0.68 2oryA1 LEU 153 HD23 0.12 0.01 -0.03 -0.04 0.89 0.94 2oryA1 GLN 154 H 0.06 0.06 -0.24 -0.55 8.47 7.81 2oryA1 GLN 154 HA 0.01 0.07 0.41 -0.75 4.36 4.10 2oryA1 GLN 154 HB2 0.13 0.01 0.12 -0.04 2.15 2.37 2oryA1 GLN 154 HB3 0.08 0.05 0.03 -0.04 2.02 2.13 2oryA1 GLN 154 HG2 0.05 0.04 0.04 -0.04 2.40 2.49 2oryA1 GLN 154 HG3 0.07 -0.06 0.06 -0.04 2.39 2.43 2oryA1 GLN 154 HE21 0.06 0.04 0.04 -0.04 6.97 7.06 2oryA1 GLN 154 HE22 0.05 -0.00 0.03 -0.04 7.69 7.73 2oryA1 PHE 155 H 0.13 0.60 -0.29 -0.55 8.34 8.23 2oryA1 PHE 155 HA 0.02 0.02 0.34 -0.75 4.62 4.25 2oryA1 PHE 155 HB2 0.12 0.08 0.01 -0.04 3.15 3.32 2oryA1 PHE 155 HB3 -0.41 0.09 0.09 -0.04 3.06 2.78 2oryA1 PHE 155 HD2 -0.06 0.00 -0.09 -0.04 7.28 7.09 2oryA1 PHE 155 HE2 0.04 -0.03 -0.08 -0.04 7.38 7.26 2oryA1 PHE 155 HZ 0.16 -0.04 -0.11 -0.04 7.32 7.28 2oryA1 LEU 156 H -0.11 0.60 -0.13 -0.55 8.37 8.19 2oryA1 LEU 156 HA -0.46 0.01 0.39 -0.75 4.35 3.54 2oryA1 LEU 156 HB2 -0.20 0.09 0.11 -0.04 1.64 1.60 2oryA1 LEU 156 HB3 -0.25 -0.04 -0.06 -0.04 1.64 1.26 2oryA1 LEU 156 HG -0.17 0.21 0.02 -0.04 1.64 1.66 2oryA1 LEU 156 HD13 -0.21 -0.02 -0.13 -0.04 0.93 0.53 2oryA1 LEU 156 HD23 -0.25 -0.02 -0.11 -0.04 0.89 0.47 2oryA1 ASN 157 H -0.14 0.61 -0.12 -0.55 8.53 8.33 2oryA1 ASN 157 HA -0.13 0.02 0.27 -0.75 4.76 4.16 2oryA1 ASN 157 HB2 -0.07 0.11 0.14 -0.04 2.88 3.02 2oryA1 ASN 157 HB3 -0.07 -0.07 -0.06 -0.04 2.79 2.55 2oryA1 ASN 157 HD21 -0.10 0.58 0.19 -0.04 7.03 7.66 2oryA1 ASN 157 HD22 -0.06 -0.06 -0.06 -0.04 7.74 7.51 2oryA1 GLU 158 H -0.15 0.49 -0.32 -0.55 8.60 8.08 2oryA1 GLU 158 HA -0.08 0.01 0.47 -0.75 4.29 3.93 2oryA1 GLU 158 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.02 2oryA1 GLU 158 HB3 -0.11 0.13 0.15 -0.04 1.99 2.13 2oryA1 GLU 158 HG2 -0.09 0.04 -0.32 -0.04 2.34 1.93 2oryA1 GLU 158 HG3 -0.03 -0.07 0.01 -0.04 2.34 2.21 2oryA1 LYS 159 H -0.40 0.52 -0.12 -0.55 8.42 7.86 2oryA1 LYS 159 HA -0.20 0.03 0.53 -0.75 4.32 3.92 2oryA1 LYS 159 HB2 -1.07 0.09 0.11 -0.04 1.87 0.96 2oryA1 LYS 159 HB3 -0.63 -0.01 0.12 -0.04 1.79 1.23 2oryA1 LYS 159 HG2 -0.27 -0.05 -0.07 -0.04 1.46 1.03 2oryA1 LYS 159 HG3 -0.06 -0.02 -0.10 -0.04 1.46 1.24 2oryA1 LYS 159 HD2 -0.04 0.00 0.06 -0.04 1.69 1.66 2oryA1 LYS 159 HD3 -0.20 0.01 0.00 -0.04 1.68 1.45 2oryA1 LYS 159 HE2 0.15 -0.03 -0.00 -0.04 2.99 3.06 2oryA1 LYS 159 HE3 0.34 0.01 -0.03 -0.04 2.99 3.26 2oryA1 ILE 160 H -0.24 0.88 0.06 -0.55 8.25 8.39 2oryA1 ILE 160 HA -0.07 0.10 0.67 -0.75 4.18 4.13 2oryA1 ILE 160 HB -0.16 0.10 -0.03 -0.04 1.89 1.76 2oryA1 ILE 160 HG12 -0.08 -0.03 -0.15 -0.04 1.49 1.20 2oryA1 ILE 160 HG13 -0.34 -0.02 -0.07 -0.04 1.21 0.74 2oryA1 ILE 160 HG23 -0.06 -0.01 -0.27 -0.04 0.93 0.55 2oryA1 ILE 160 HD13 -0.19 -0.02 -0.19 -0.04 0.88 0.43 2oryA1 GLY 161 H -0.11 0.35 -0.30 -0.55 8.43 7.82 2oryA1 GLY 161 HA2 -0.06 0.13 0.38 -0.51 4.01 3.95 2oryA1 GLY 161 HA3 -0.05 0.02 0.58 -0.51 4.01 4.05 2oryA1 PRO 162 HA -0.06 0.07 0.33 -0.51 4.44 4.27 2oryA1 PRO 162 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.21 2oryA1 PRO 162 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 2oryA1 PRO 162 HG2 -0.03 -0.01 0.03 -0.04 2.03 1.98 2oryA1 PRO 162 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 2oryA1 PRO 162 HD2 -0.04 0.09 0.22 -0.04 3.68 3.91 2oryA1 PRO 162 HD3 -0.04 0.17 0.17 -0.04 3.65 3.90 2oryA1 GLU 163 H -0.04 0.06 -0.34 -0.55 8.60 7.73 2oryA1 GLU 163 HA -0.04 0.11 0.91 -0.75 4.29 4.52 2oryA1 GLU 163 HB2 -0.03 -0.01 -0.03 -0.04 2.09 1.99 2oryA1 GLU 163 HB3 -0.03 -0.01 0.13 -0.04 1.99 2.05 2oryA1 GLU 163 HG2 -0.03 -0.07 -0.37 -0.04 2.34 1.83 2oryA1 GLU 163 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.20 2oryA1 GLY 164 H -0.05 0.21 -0.22 -0.55 8.43 7.83 2oryA1 GLY 164 HA2 -0.02 -0.09 0.35 -0.51 4.01 3.74 2oryA1 GLY 164 HA3 -0.03 0.51 0.38 -0.51 4.01 4.36 2oryA1 LYS 165 H -0.01 0.09 0.20 -0.55 8.42 8.14 2oryA1 LYS 165 HA -0.01 0.38 0.81 -0.75 4.32 4.74 2oryA1 LYS 165 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 2oryA1 LYS 165 HB3 -0.00 -0.08 0.18 -0.04 1.79 1.84 2oryA1 LYS 165 HG2 0.00 0.03 -0.15 -0.04 1.46 1.30 2oryA1 LYS 165 HG3 -0.01 0.12 0.12 -0.04 1.46 1.65 2oryA1 LYS 165 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 2oryA1 LYS 165 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 2oryA1 LYS 165 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.88 2oryA1 LYS 165 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.95 2oryA1 ALA 166 H 0.00 0.49 0.34 -0.55 8.40 8.68 2oryA1 ALA 166 HA 0.06 0.22 0.69 -0.75 4.34 4.55 2oryA1 ALA 166 HB3 0.11 -0.01 -0.14 -0.04 1.41 1.32 2oryA1 LYS 167 H 0.12 0.62 0.29 -0.55 8.42 8.90 2oryA1 LYS 167 HA 0.04 0.15 1.00 -0.75 4.32 4.74 2oryA1 LYS 167 HB2 0.03 0.00 0.02 -0.04 1.87 1.88 2oryA1 LYS 167 HB3 0.04 0.05 0.32 -0.04 1.79 2.17 2oryA1 LYS 167 HG2 0.06 0.01 -0.14 -0.04 1.46 1.35 2oryA1 LYS 167 HG3 0.03 -0.00 0.04 -0.04 1.46 1.49 2oryA1 LYS 167 HD2 0.03 0.03 0.00 -0.04 1.69 1.71 2oryA1 LYS 167 HD3 0.05 -0.06 -0.03 -0.04 1.68 1.61 2oryA1 LYS 167 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.93 2oryA1 LYS 167 HE3 0.07 -0.01 -0.07 -0.04 2.99 2.93 2oryA1 ILE 168 H 0.03 0.82 0.32 -0.55 8.25 8.88 2oryA1 ILE 168 HA 0.11 0.30 1.03 -0.75 4.18 4.87 2oryA1 ILE 168 HB -0.01 -0.01 -0.02 -0.04 1.89 1.81 2oryA1 ILE 168 HG12 0.12 0.04 -0.13 -0.04 1.49 1.48 2oryA1 ILE 168 HG13 0.03 -0.06 -0.54 -0.04 1.21 0.60 2oryA1 ILE 168 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.57 2oryA1 ILE 168 HD13 -0.15 -0.00 -0.18 -0.04 0.88 0.50 2oryA1 CYS 169 H 0.05 0.60 0.35 -0.55 8.50 8.96 2oryA1 CYS 169 HA 0.04 0.28 0.96 -0.75 4.58 5.11 2oryA1 CYS 169 HB2 0.07 0.00 -0.02 -0.04 2.97 2.99 2oryA1 CYS 169 HB3 0.05 -0.05 0.13 -0.04 2.97 3.06 2oryA1 VAL 170 H 0.04 0.71 0.42 -0.55 8.24 8.86 2oryA1 VAL 170 HA -0.00 0.23 1.09 -0.75 4.13 4.70 2oryA1 VAL 170 HB 0.07 -0.04 0.11 -0.04 2.12 2.22 2oryA1 VAL 170 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.93 2oryA1 VAL 170 HG23 0.02 0.02 -0.10 -0.04 0.95 0.86 2oryA1 THR 171 H 0.00 0.71 0.39 -0.55 8.28 8.84 2oryA1 THR 171 HA 0.11 0.15 0.86 -0.75 4.39 4.76 2oryA1 THR 171 HB 0.14 -0.08 -0.14 -0.04 4.32 4.20 2oryA1 THR 171 HG23 0.11 -0.00 -0.12 -0.04 1.22 1.16 2oryA1 GLY 172 H 0.25 0.35 0.30 -0.55 8.43 8.78 2oryA1 GLY 172 HA2 0.09 0.09 0.52 -0.51 4.01 4.20 2oryA1 GLY 172 HA3 0.08 0.21 0.39 -0.51 4.01 4.17 2oryA1 HIS 173 H 0.09 0.35 0.22 -0.55 8.41 8.52 2oryA1 HIS 173 HA 0.12 0.27 0.90 -0.75 4.63 5.18 2oryA1 HIS 173 HB2 0.04 0.01 -0.05 -0.04 3.26 3.22 2oryA1 HIS 173 HB3 -0.00 0.07 0.04 -0.04 3.20 3.27 2oryA1 HIS 173 HD2 -0.35 -0.05 -0.02 -0.04 6.97 6.51 2oryA1 HIS 173 HE1 -0.67 -0.09 -0.11 -0.04 7.75 6.84 2oryA1 SER 174 H -0.56 0.36 0.05 -0.55 8.46 7.76 2oryA1 SER 174 HA 0.08 0.29 0.35 -0.75 4.49 4.46 2oryA1 SER 174 HB2 -0.15 0.03 -0.12 -0.04 3.95 3.66 2oryA1 SER 174 HB3 0.02 0.12 0.26 -0.04 3.93 4.28 2oryA1 LYS 175 H -0.28 0.19 0.21 -0.55 8.42 7.99 2oryA1 LYS 175 HA 0.09 0.08 0.44 -0.75 4.32 4.18 2oryA1 LYS 175 HB2 -0.22 -0.04 0.18 -0.04 1.87 1.75 2oryA1 LYS 175 HB3 -0.02 0.06 -0.02 -0.04 1.79 1.77 2oryA1 LYS 175 HG2 0.15 0.02 0.04 -0.04 1.46 1.63 2oryA1 LYS 175 HG3 -0.66 -0.02 0.06 -0.04 1.46 0.80 2oryA1 LYS 175 HD2 -0.25 -0.14 0.10 -0.04 1.69 1.36 2oryA1 LYS 175 HD3 0.01 0.06 0.05 -0.04 1.68 1.76 2oryA1 LYS 175 HE2 0.30 -0.04 0.01 -0.04 2.99 3.22 2oryA1 LYS 175 HE3 0.47 -0.01 0.00 -0.04 2.99 3.41 2oryA1 GLY 176 H -0.01 0.38 -0.32 -0.55 8.43 7.94 2oryA1 GLY 176 HA2 0.03 0.03 0.12 -0.51 4.01 3.68 2oryA1 GLY 176 HA3 0.02 0.24 0.13 -0.51 4.01 3.89 2oryA1 GLY 177 H 0.04 0.51 -1.00 -0.55 8.43 7.43 2oryA1 GLY 177 HA2 0.08 0.10 0.39 -0.51 4.01 4.06 2oryA1 GLY 177 HA3 0.05 0.20 0.09 -0.51 4.01 3.85 2oryA1 ALA 178 H 0.08 0.31 -0.19 -0.55 8.40 8.04 2oryA1 ALA 178 HA 0.05 0.06 0.40 -0.75 4.34 4.09 2oryA1 ALA 178 HB3 0.13 0.04 0.01 -0.04 1.41 1.55 2oryA1 LEU 179 H 0.07 0.56 -0.19 -0.55 8.37 8.26 2oryA1 LEU 179 HA 0.10 0.03 0.38 -0.75 4.35 4.10 2oryA1 LEU 179 HB2 0.06 0.02 -0.05 -0.04 1.64 1.63 2oryA1 LEU 179 HB3 0.06 0.01 -0.15 -0.04 1.64 1.53 2oryA1 LEU 179 HG 0.07 0.07 -0.07 -0.04 1.64 1.67 2oryA1 LEU 179 HD13 0.04 0.00 -0.18 -0.04 0.93 0.75 2oryA1 LEU 179 HD23 0.06 -0.01 -0.15 -0.04 0.89 0.75 2oryA1 SER 180 H 0.07 0.57 -0.30 -0.55 8.46 8.26 2oryA1 SER 180 HA 0.09 0.03 0.25 -0.75 4.49 4.10 2oryA1 SER 180 HB2 0.07 -0.04 -0.41 -0.04 3.95 3.53 2oryA1 SER 180 HB3 0.06 0.12 -0.20 -0.04 3.93 3.87 2oryA1 SER 181 H 0.07 0.42 -0.32 -0.55 8.46 8.09 2oryA1 SER 181 HA 0.18 0.06 0.27 -0.75 4.49 4.25 2oryA1 SER 181 HB2 -0.25 -0.06 -0.04 -0.04 3.95 3.56 2oryA1 SER 181 HB3 -0.00 0.04 0.03 -0.04 3.93 3.95 2oryA1 THR 182 H 0.12 0.37 -0.43 -0.55 8.28 7.79 2oryA1 THR 182 HA 0.30 -0.02 0.37 -0.75 4.39 4.28 2oryA1 THR 182 HB 0.18 0.09 0.12 -0.04 4.32 4.67 2oryA1 THR 182 HG23 0.37 -0.03 -0.12 -0.04 1.22 1.40 2oryA1 LEU 183 H 0.20 0.85 -0.11 -0.55 8.37 8.76 2oryA1 LEU 183 HA 0.39 -0.03 0.30 -0.75 4.35 4.25 2oryA1 LEU 183 HB2 0.16 0.02 0.01 -0.04 1.64 1.79 2oryA1 LEU 183 HB3 0.17 0.08 0.06 -0.04 1.64 1.90 2oryA1 LEU 183 HG 0.58 -0.07 -0.03 -0.04 1.64 2.08 2oryA1 LEU 183 HD13 0.13 -0.00 -0.11 -0.04 0.93 0.90 2oryA1 LEU 183 HD23 0.14 0.00 -0.28 -0.04 0.89 0.72 2oryA1 ALA 184 H 0.21 0.70 -0.20 -0.55 8.40 8.56 2oryA1 ALA 184 HA 0.09 -0.01 0.32 -0.75 4.34 3.99 2oryA1 ALA 184 HB3 0.14 0.04 -0.03 -0.04 1.41 1.52 2oryA1 LEU 185 H 0.34 0.47 -0.29 -0.55 8.37 8.34 2oryA1 LEU 185 HA 0.10 0.05 0.39 -0.75 4.35 4.14 2oryA1 LEU 185 HB2 0.34 0.02 0.06 -0.04 1.64 2.03 2oryA1 LEU 185 HB3 0.36 0.11 0.07 -0.04 1.64 2.13 2oryA1 LEU 185 HG 0.49 -0.02 -0.21 -0.04 1.64 1.86 2oryA1 LEU 185 HD13 -0.17 0.00 -0.02 -0.04 0.93 0.70 2oryA1 LEU 185 HD23 -0.47 -0.03 -0.09 -0.04 0.89 0.26 2oryA1 TRP 186 H 0.61 0.45 -0.26 -0.55 7.97 8.22 2oryA1 TRP 186 HA 0.20 -0.02 0.36 -0.75 4.62 4.40 2oryA1 TRP 186 HB2 0.04 -0.08 0.03 -0.04 3.23 3.18 2oryA1 TRP 186 HB3 0.07 0.19 0.15 -0.04 3.23 3.59 2oryA1 TRP 186 HD1 -2.07 -0.03 -0.05 -0.04 7.22 5.03 2oryA1 TRP 186 HE1 -0.50 -0.00 -0.09 -0.04 10.20 9.56 2oryA1 TRP 186 HE3 -0.05 0.11 -0.03 -0.04 7.59 7.57 2oryA1 TRP 186 HZ2 -0.12 -0.01 -0.06 -0.04 7.44 7.21 2oryA1 TRP 186 HZ3 -0.10 -0.02 -0.11 -0.04 7.13 6.86 2oryA1 TRP 186 HH2 -0.10 -0.11 -0.03 -0.04 7.19 6.91 2oryA1 LEU 187 H 0.01 0.51 -0.18 -0.55 8.37 8.16 2oryA1 LEU 187 HA -0.87 -0.02 0.30 -0.75 4.35 3.01 2oryA1 LEU 187 HB2 -0.13 0.14 0.07 -0.04 1.64 1.68 2oryA1 LEU 187 HB3 -0.27 -0.02 -0.10 -0.04 1.64 1.21 2oryA1 LEU 187 HG -0.11 0.15 -0.06 -0.04 1.64 1.57 2oryA1 LEU 187 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.64 2oryA1 LEU 187 HD23 -0.81 -0.02 -0.11 -0.04 0.89 -0.10 2oryA1 LYS 188 H -0.04 0.49 -0.23 -0.55 8.42 8.09 2oryA1 LYS 188 HA -0.08 0.03 0.41 -0.75 4.32 3.93 2oryA1 LYS 188 HB2 0.01 0.05 0.21 -0.04 1.87 2.11 2oryA1 LYS 188 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.66 2oryA1 LYS 188 HG2 -0.07 -0.03 0.02 -0.04 1.46 1.34 2oryA1 LYS 188 HG3 -0.12 -0.05 -0.07 -0.04 1.46 1.18 2oryA1 LYS 188 HD2 -0.09 -0.02 -0.00 -0.04 1.69 1.54 2oryA1 LYS 188 HD3 -0.07 -0.01 0.08 -0.04 1.68 1.63 2oryA1 LYS 188 HE2 -0.09 -0.00 0.10 -0.04 2.99 2.96 2oryA1 LYS 188 HE3 -0.15 0.04 -0.01 -0.04 2.99 2.83 2oryA1 ASP 189 H 0.12 0.64 -0.10 -0.55 8.40 8.51 2oryA1 ASP 189 HA 0.13 0.02 0.39 -0.75 4.63 4.42 2oryA1 ASP 189 HB2 0.32 0.02 0.10 -0.04 2.71 3.12 2oryA1 ASP 189 HB3 0.30 0.15 0.06 -0.04 2.70 3.17 2oryA1 ILE 190 H -0.22 0.34 -0.46 -0.55 8.25 7.37 2oryA1 ILE 190 HA -0.05 0.21 0.91 -0.75 4.18 4.50 2oryA1 ILE 190 HB -0.15 -0.17 0.12 -0.04 1.89 1.65 2oryA1 ILE 190 HG12 -0.67 0.25 0.04 -0.04 1.49 1.07 2oryA1 ILE 190 HG13 -0.37 -0.06 -0.35 -0.04 1.21 0.40 2oryA1 ILE 190 HG23 -0.19 0.05 -0.08 -0.04 0.93 0.67 2oryA1 ILE 190 HD13 -0.78 -0.04 -0.13 -0.04 0.88 -0.11 2oryA1 GLN 191 H -0.10 0.47 -0.24 -0.55 8.47 8.05 2oryA1 GLN 191 HA -0.12 0.02 0.49 -0.75 4.36 4.00 2oryA1 GLN 191 HB2 -0.07 0.20 0.21 -0.04 2.15 2.45 2oryA1 GLN 191 HB3 -0.07 -0.09 -0.01 -0.04 2.02 1.81 2oryA1 GLN 191 HG2 -0.12 0.01 -0.09 -0.04 2.40 2.16 2oryA1 GLN 191 HG3 -0.14 0.29 0.10 -0.04 2.39 2.59 2oryA1 GLN 191 HE21 -0.06 0.40 0.11 -0.04 6.97 7.38 2oryA1 GLN 191 HE22 -0.08 0.26 0.10 -0.04 7.69 7.93 2oryA1 GLY 192 H -0.07 0.75 0.26 -0.55 8.43 8.83 2oryA1 GLY 192 HA2 -0.04 -0.07 0.38 -0.51 4.01 3.78 2oryA1 GLY 192 HA3 -0.03 0.13 0.64 -0.51 4.01 4.24 2oryA1 VAL 193 H -0.06 0.20 -0.25 -0.55 8.24 7.58 2oryA1 VAL 193 HA -0.02 0.17 0.98 -0.75 4.13 4.50 2oryA1 VAL 193 HB -0.03 0.07 0.09 -0.04 2.12 2.21 2oryA1 VAL 193 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.80 2oryA1 VAL 193 HG23 -0.00 0.03 -0.22 -0.04 0.95 0.72 2oryA1 LYS 194 H -0.08 0.71 0.32 -0.55 8.42 8.81 2oryA1 LYS 194 HA -0.05 0.19 0.92 -0.75 4.32 4.62 2oryA1 LYS 194 HB2 -0.10 0.05 0.03 -0.04 1.87 1.80 2oryA1 LYS 194 HB3 -0.05 -0.06 0.13 -0.04 1.79 1.77 2oryA1 LYS 194 HG2 -0.01 0.05 -0.15 -0.04 1.46 1.32 2oryA1 LYS 194 HG3 -0.01 -0.02 -0.21 -0.04 1.46 1.17 2oryA1 LYS 194 HD2 0.05 0.02 -0.03 -0.04 1.69 1.68 2oryA1 LYS 194 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 2oryA1 LYS 194 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.93 2oryA1 LYS 194 HE3 0.05 0.03 -0.05 -0.04 2.99 2.98 2oryA1 LEU 195 H -0.11 0.11 0.17 -0.55 8.37 8.00 2oryA1 LEU 195 HA -0.14 0.13 0.67 -0.75 4.35 4.26 2oryA1 LEU 195 HB2 -0.25 -0.04 -0.32 -0.04 1.64 0.99 2oryA1 LEU 195 HB3 -0.18 0.10 -0.16 -0.04 1.64 1.36 2oryA1 LEU 195 HG -0.31 -0.03 -0.08 -0.04 1.64 1.18 2oryA1 LEU 195 HD13 -0.27 0.03 -0.12 -0.04 0.93 0.53 2oryA1 LEU 195 HD23 -0.18 0.00 -0.03 -0.04 0.89 0.64 2oryA1 SER 196 H -0.11 0.15 -0.00 -0.55 8.46 7.96 2oryA1 SER 196 HA -0.06 0.19 0.42 -0.75 4.49 4.29 2oryA1 SER 196 HB2 -0.07 0.11 -0.26 -0.04 3.95 3.69 2oryA1 SER 196 HB3 -0.08 -0.02 -0.09 -0.04 3.93 3.70 2oryA1 GLN 197 H -0.05 0.17 0.25 -0.55 8.47 8.30 2oryA1 GLN 197 HA -0.06 0.15 0.56 -0.75 4.36 4.26 2oryA1 GLN 197 HB2 -0.04 -0.02 0.14 -0.04 2.15 2.19 2oryA1 GLN 197 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 2oryA1 GLN 197 HG2 -0.03 -0.04 0.03 -0.04 2.40 2.32 2oryA1 GLN 197 HG3 -0.03 0.02 0.10 -0.04 2.39 2.43 2oryA1 GLN 197 HE21 -0.04 0.07 0.03 -0.04 6.97 7.00 2oryA1 GLN 197 HE22 -0.04 -0.00 0.11 -0.04 7.69 7.72 2oryA1 ASN 198 H -0.04 0.06 -0.29 -0.55 8.53 7.71 2oryA1 ASN 198 HA -0.03 0.14 0.61 -0.75 4.76 4.72 2oryA1 ASN 198 HB2 -0.03 0.38 -0.15 -0.04 2.88 3.04 2oryA1 ASN 198 HB3 -0.02 -0.12 0.14 -0.04 2.79 2.75 2oryA1 ASN 198 HD21 -0.02 -0.12 0.04 -0.04 7.03 6.88 2oryA1 ASN 198 HD22 -0.03 0.64 0.11 -0.04 7.74 8.42 2oryA1 ILE 199 H -0.05 0.24 -0.63 -0.55 8.25 7.25 2oryA1 ILE 199 HA -0.02 0.20 1.04 -0.75 4.18 4.64 2oryA1 ILE 199 HB -0.05 -0.02 -0.18 -0.04 1.89 1.59 2oryA1 ILE 199 HG12 -0.04 -0.01 -0.66 -0.04 1.49 0.74 2oryA1 ILE 199 HG13 -0.01 -0.03 -0.43 -0.04 1.21 0.70 2oryA1 ILE 199 HG23 -0.09 0.00 -0.11 -0.04 0.93 0.70 2oryA1 ILE 199 HD13 -0.09 -0.02 -0.25 -0.04 0.88 0.48 2oryA1 ASP 200 H -0.00 0.63 0.34 -0.55 8.40 8.82 2oryA1 ASP 200 HA -0.03 0.12 0.78 -0.75 4.63 4.75 2oryA1 ASP 200 HB2 0.00 -0.01 0.31 -0.04 2.71 2.97 2oryA1 ASP 200 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.67 2oryA1 ILE 201 H -0.04 0.24 0.16 -0.55 8.25 8.06 2oryA1 ILE 201 HA -0.01 0.28 1.01 -0.75 4.18 4.70 2oryA1 ILE 201 HB -0.06 0.01 0.11 -0.04 1.89 1.91 2oryA1 ILE 201 HG12 -0.06 -0.03 -0.20 -0.04 1.49 1.16 2oryA1 ILE 201 HG13 -0.06 0.05 -0.32 -0.04 1.21 0.84 2oryA1 ILE 201 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.72 2oryA1 ILE 201 HD13 -0.11 -0.00 -0.21 -0.04 0.88 0.52 2oryA1 SER 202 H 0.01 0.62 0.50 -0.55 8.46 9.04 2oryA1 SER 202 HA -0.01 0.24 0.95 -0.75 4.49 4.91 2oryA1 SER 202 HB2 0.02 0.08 0.17 -0.04 3.95 4.17 2oryA1 SER 202 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.85 2oryA1 THR 203 H 0.04 0.80 0.45 -0.55 8.28 9.01 2oryA1 THR 203 HA 0.06 0.07 0.89 -0.75 4.39 4.66 2oryA1 THR 203 HB 0.10 0.01 -0.15 -0.04 4.32 4.24 2oryA1 THR 203 HG23 0.21 -0.02 -0.02 -0.04 1.22 1.35 2oryA1 ILE 204 H 0.06 0.37 0.09 -0.55 8.25 8.22 2oryA1 ILE 204 HA -0.07 0.29 0.96 -0.75 4.18 4.61 2oryA1 ILE 204 HB 0.09 -0.07 0.15 -0.04 1.89 2.01 2oryA1 ILE 204 HG12 0.00 0.07 -0.03 -0.04 1.49 1.49 2oryA1 ILE 204 HG13 0.05 -0.05 -0.37 -0.04 1.21 0.80 2oryA1 ILE 204 HG23 -0.31 0.01 -0.03 -0.04 0.93 0.56 2oryA1 ILE 204 HD13 0.09 -0.02 -0.15 -0.04 0.88 0.76 2oryA1 PRO 205 HA 0.06 0.12 0.93 -0.51 4.44 5.05 2oryA1 PRO 205 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 2oryA1 PRO 205 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 2oryA1 PRO 205 HG2 -0.04 -0.06 0.10 -0.04 2.03 1.98 2oryA1 PRO 205 HG3 -0.01 0.01 -0.04 -0.04 2.03 1.95 2oryA1 PRO 205 HD2 -0.05 0.27 -0.06 -0.04 3.68 3.79 2oryA1 PRO 205 HD3 0.03 0.09 -0.39 -0.04 3.65 3.34 2oryA1 PHE 206 H 0.29 0.66 0.45 -0.55 8.34 9.19 2oryA1 PHE 206 HA 0.05 0.33 1.07 -0.75 4.62 5.32 2oryA1 PHE 206 HB2 0.07 -0.08 0.16 -0.04 3.15 3.26 2oryA1 PHE 206 HB3 -0.23 -0.03 0.11 -0.04 3.06 2.87 2oryA1 PHE 206 HD2 0.19 0.01 -0.01 -0.04 7.28 7.43 2oryA1 PHE 206 HE2 0.14 -0.01 -0.17 -0.04 7.38 7.30 2oryA1 PHE 206 HZ 0.12 0.20 -0.03 -0.04 7.32 7.57 2oryA1 ALA 207 H 0.13 0.62 0.39 -0.55 8.40 8.99 2oryA1 ALA 207 HA 0.19 0.04 0.41 -0.75 4.34 4.23 2oryA1 ALA 207 HB3 -0.37 -0.04 0.09 -0.04 1.41 1.05 2oryA1 GLY 208 H 0.06 0.12 -0.38 -0.55 8.43 7.68 2oryA1 GLY 208 HA2 0.10 0.19 0.66 -0.51 4.01 4.45 2oryA1 GLY 208 HA3 0.06 -0.05 0.10 -0.51 4.01 3.61 2oryA1 PRO 209 HA -0.03 0.24 0.58 -0.51 4.44 4.73 2oryA1 PRO 209 HB2 -0.15 0.02 -0.05 -0.04 2.28 2.05 2oryA1 PRO 209 HB3 -0.22 0.08 0.02 -0.04 2.02 1.86 2oryA1 PRO 209 HG2 0.32 0.01 -0.20 -0.04 2.03 2.12 2oryA1 PRO 209 HG3 0.33 -0.01 -0.06 -0.04 2.03 2.25 2oryA1 PRO 209 HD2 0.17 0.01 0.10 -0.04 3.68 3.91 2oryA1 PRO 209 HD3 0.22 0.11 -0.01 -0.04 3.65 3.93 2oryA1 THR 210 H 0.12 0.62 0.37 -0.55 8.28 8.84 2oryA1 THR 210 HA 0.13 0.04 0.41 -0.75 4.39 4.22 2oryA1 THR 210 HB 0.29 0.12 -0.09 -0.04 4.32 4.60 2oryA1 THR 210 HG23 0.12 0.05 -0.35 -0.04 1.22 1.01 2oryA1 ALA 211 H 0.11 0.15 0.19 -0.55 8.40 8.31 2oryA1 ALA 211 HA 0.11 0.09 0.57 -0.75 4.34 4.35 2oryA1 ALA 211 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2oryA1 GLY 212 H 0.10 0.14 0.02 -0.55 8.43 8.14 2oryA1 GLY 212 HA2 -0.01 0.08 0.84 -0.51 4.01 4.41 2oryA1 GLY 212 HA3 -0.38 0.08 0.48 -0.51 4.01 3.68 2oryA1 ASN 213 H -0.06 0.57 0.35 -0.55 8.53 8.84 2oryA1 ASN 213 HA -0.06 0.19 0.70 -0.75 4.76 4.83 2oryA1 ASN 213 HB2 -0.07 0.03 0.26 -0.04 2.88 3.05 2oryA1 ASN 213 HB3 -0.21 0.16 0.09 -0.04 2.79 2.78 2oryA1 ASN 213 HD21 0.00 0.31 0.18 -0.04 7.03 7.49 2oryA1 ASN 213 HD22 -0.07 0.13 0.07 -0.04 7.74 7.83 2oryA1 ALA 214 H 0.02 0.58 0.32 -0.55 8.40 8.77 2oryA1 ALA 214 HA 0.07 0.07 0.41 -0.75 4.34 4.12 2oryA1 ALA 214 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2oryA1 ASP 215 H 0.04 0.18 -0.05 -0.55 8.40 8.03 2oryA1 ASP 215 HA 0.05 0.11 0.39 -0.75 4.63 4.42 2oryA1 ASP 215 HB2 0.05 0.17 -0.05 -0.04 2.71 2.83 2oryA1 ASP 215 HB3 0.05 -0.02 -0.24 -0.04 2.70 2.45 2oryA1 PHE 216 H 0.18 0.15 -0.31 -0.55 8.34 7.81 2oryA1 PHE 216 HA -0.03 0.07 0.45 -0.75 4.62 4.36 2oryA1 PHE 216 HB2 -0.04 -0.13 0.09 -0.04 3.15 3.03 2oryA1 PHE 216 HB3 -0.04 0.16 0.15 -0.04 3.06 3.30 2oryA1 PHE 216 HD2 -0.24 0.00 -0.17 -0.04 7.28 6.82 2oryA1 PHE 216 HE2 -1.15 0.02 -0.11 -0.04 7.38 6.10 2oryA1 PHE 216 HZ -0.34 0.06 -0.09 -0.04 7.32 6.90 2oryA1 ALA 217 H 0.19 0.69 -0.02 -0.55 8.40 8.71 2oryA1 ALA 217 HA -0.07 -0.01 0.38 -0.75 4.34 3.89 2oryA1 ALA 217 HB3 0.09 0.06 -0.09 -0.04 1.41 1.42 2oryA1 ASP 218 H 0.04 0.75 -0.09 -0.55 8.40 8.55 2oryA1 ASP 218 HA 0.01 -0.00 0.50 -0.75 4.63 4.38 2oryA1 ASP 218 HB2 0.04 0.04 0.11 -0.04 2.71 2.85 2oryA1 ASP 218 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.67 2oryA1 TYR 219 H 0.06 0.43 -0.26 -0.55 8.29 7.98 2oryA1 TYR 219 HA -0.08 0.03 0.41 -0.75 4.56 4.17 2oryA1 TYR 219 HB2 -0.07 -0.01 0.08 -0.04 3.06 3.01 2oryA1 TYR 219 HB3 -0.25 0.09 0.16 -0.04 2.98 2.93 2oryA1 TYR 219 HD2 -0.22 -0.02 -0.10 -0.04 7.15 6.77 2oryA1 TYR 219 HE2 0.07 0.03 -0.11 -0.04 6.85 6.79 2oryA1 PHE 220 H -0.20 0.62 -0.13 -0.55 8.34 8.08 2oryA1 PHE 220 HA -0.50 0.05 0.35 -0.75 4.62 3.76 2oryA1 PHE 220 HB2 -0.77 0.02 0.06 -0.04 3.15 2.43 2oryA1 PHE 220 HB3 -0.33 0.07 0.16 -0.04 3.06 2.93 2oryA1 PHE 220 HD2 -0.22 -0.02 -0.16 -0.04 7.28 6.84 2oryA1 PHE 220 HE2 -0.04 0.15 -0.08 -0.04 7.38 7.37 2oryA1 PHE 220 HZ -0.03 0.03 -0.08 -0.04 7.32 7.20 2oryA1 ASP 221 H 0.01 0.53 -0.16 -0.55 8.40 8.23 2oryA1 ASP 221 HA -0.04 -0.00 0.47 -0.75 4.63 4.31 2oryA1 ASP 221 HB2 -0.02 0.13 0.23 -0.04 2.71 3.02 2oryA1 ASP 221 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.68 2oryA1 ASP 222 H -0.14 0.55 -0.09 -0.55 8.40 8.17 2oryA1 ASP 222 HA -0.11 -0.02 0.42 -0.75 4.63 4.16 2oryA1 ASP 222 HB2 -0.07 -0.03 0.14 -0.04 2.71 2.72 2oryA1 ASP 222 HB3 -0.17 0.11 0.12 -0.04 2.70 2.72 2oryA1 CYS 223 H -0.45 0.32 -0.45 -0.55 8.50 7.36 2oryA1 CYS 223 HA -0.27 0.11 0.68 -0.75 4.58 4.34 2oryA1 CYS 223 HB2 -0.66 0.02 0.13 -0.04 2.97 2.42 2oryA1 CYS 223 HB3 -0.38 -0.02 -0.05 -0.04 2.97 2.48 2oryA1 LEU 224 H -0.56 0.56 0.15 -0.55 8.37 7.97 2oryA1 LEU 224 HA -0.25 0.23 0.90 -0.75 4.35 4.48 2oryA1 LEU 224 HB2 -0.76 0.02 0.02 -0.04 1.64 0.88 2oryA1 LEU 224 HB3 -0.25 -0.10 -0.23 -0.04 1.64 1.03 2oryA1 LEU 224 HG -0.30 0.11 -0.11 -0.04 1.64 1.30 2oryA1 LEU 224 HD13 -1.22 -0.05 -0.10 -0.04 0.93 -0.48 2oryA1 LEU 224 HD23 -0.10 -0.01 -0.18 -0.04 0.89 0.56 2oryA1 GLY 225 H -0.22 0.55 0.10 -0.55 8.43 8.31 2oryA1 GLY 225 HA2 -0.08 0.03 0.40 -0.51 4.01 3.86 2oryA1 GLY 225 HA3 -0.09 -0.03 0.36 -0.51 4.01 3.74 2oryA1 ASP 226 H -0.05 0.12 0.26 -0.55 8.40 8.18 2oryA1 ASP 226 HA -0.02 0.10 0.53 -0.75 4.63 4.50 2oryA1 ASP 226 HB2 -0.02 0.02 0.13 -0.04 2.71 2.80 2oryA1 ASP 226 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.72 2oryA1 GLN 227 H -0.06 0.78 0.05 -0.55 8.47 8.69 2oryA1 GLN 227 HA -0.01 0.01 0.49 -0.75 4.36 4.09 2oryA1 GLN 227 HB2 -0.09 0.12 0.23 -0.04 2.15 2.36 2oryA1 GLN 227 HB3 -0.04 -0.03 0.34 -0.04 2.02 2.26 2oryA1 GLN 227 HG2 -0.05 -0.07 0.10 -0.04 2.40 2.34 2oryA1 GLN 227 HG3 -0.05 0.06 0.11 -0.04 2.39 2.47 2oryA1 GLN 227 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.82 2oryA1 GLN 227 HE22 -0.02 -0.07 -0.17 -0.04 7.69 7.39 2oryA1 CYS 228 H -0.02 0.33 -0.74 -0.55 8.50 7.52 2oryA1 CYS 228 HA 0.05 0.37 1.06 -0.75 4.58 5.30 2oryA1 CYS 228 HB2 0.12 -0.03 -0.08 -0.04 2.97 2.94 2oryA1 CYS 228 HB3 0.11 0.02 -0.02 -0.04 2.97 3.04 2oryA1 THR 229 H 0.01 0.51 0.23 -0.55 8.28 8.49 2oryA1 THR 229 HA 0.00 0.17 0.91 -0.75 4.39 4.72 2oryA1 THR 229 HB -0.03 -0.06 0.16 -0.04 4.32 4.35 2oryA1 THR 229 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.00 2oryA1 ARG 230 H 0.00 0.20 0.01 -0.55 8.46 8.12 2oryA1 ARG 230 HA -0.07 0.20 0.67 -0.75 4.34 4.39 2oryA1 ARG 230 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 2oryA1 ARG 230 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 2oryA1 ARG 230 HG2 -0.03 0.07 -0.03 -0.04 1.67 1.64 2oryA1 ARG 230 HG3 -0.03 -0.08 -0.13 -0.04 1.67 1.40 2oryA1 ARG 230 HD2 0.01 -0.06 -0.23 -0.04 3.22 2.91 2oryA1 ARG 230 HD3 -0.01 -0.07 -0.12 -0.04 3.22 2.98 2oryA1 ILE 231 H -0.18 0.53 0.23 -0.55 8.25 8.28 2oryA1 ILE 231 HA 0.05 0.21 0.91 -0.75 4.18 4.59 2oryA1 ILE 231 HB -0.37 -0.03 0.07 -0.04 1.89 1.52 2oryA1 ILE 231 HG12 -0.00 0.07 -0.23 -0.04 1.49 1.28 2oryA1 ILE 231 HG13 -0.21 0.12 -0.38 -0.04 1.21 0.71 2oryA1 ILE 231 HG23 0.38 -0.02 -0.16 -0.04 0.93 1.09 2oryA1 ILE 231 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.68 2oryA1 ALA 232 H 0.12 0.36 0.15 -0.55 8.40 8.48 2oryA1 ALA 232 HA 0.45 -0.01 0.91 -0.75 4.34 4.94 2oryA1 ALA 232 HB3 0.11 0.06 -0.08 -0.04 1.41 1.46 2oryA1 ASN 233 H 0.28 0.12 0.16 -0.55 8.53 8.55 2oryA1 ASN 233 HA -0.06 0.21 0.68 -0.75 4.76 4.83 2oryA1 ASN 233 HB2 -0.70 0.05 0.03 -0.04 2.88 2.22 2oryA1 ASN 233 HB3 -0.11 -0.01 0.16 -0.04 2.79 2.80 2oryA1 ASN 233 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.89 2oryA1 ASN 233 HD22 -0.15 0.33 0.06 -0.04 7.74 7.94 2oryA1 SER 234 H 0.04 0.73 0.31 -0.55 8.46 8.99 2oryA1 SER 234 HA 0.12 0.15 0.35 -0.75 4.49 4.35 2oryA1 SER 234 HB2 0.09 0.06 0.06 -0.04 3.95 4.12 2oryA1 SER 234 HB3 0.06 0.08 0.02 -0.04 3.93 4.04 2oryA1 LEU 235 H 0.09 -0.03 -0.31 -0.55 8.37 7.57 2oryA1 LEU 235 HA 0.09 0.33 0.77 -0.75 4.35 4.78 2oryA1 LEU 235 HB2 0.14 -0.08 -0.10 -0.04 1.64 1.56 2oryA1 LEU 235 HB3 0.35 0.01 0.01 -0.04 1.64 1.96 2oryA1 LEU 235 HG 0.09 -0.11 -0.18 -0.04 1.64 1.40 2oryA1 LEU 235 HD13 0.10 -0.01 -0.37 -0.04 0.93 0.61 2oryA1 LEU 235 HD23 0.10 0.08 -0.12 -0.04 0.89 0.91 2oryA1 ASP 236 H 0.18 0.41 -0.40 -0.55 8.40 8.04 2oryA1 ASP 236 HA 0.18 0.01 0.56 -0.75 4.63 4.62 2oryA1 ASP 236 HB2 0.26 0.03 -0.03 -0.04 2.71 2.93 2oryA1 ASP 236 HB3 0.30 0.16 0.16 -0.04 2.70 3.28 2oryA1 ILE 237 H 0.02 0.12 0.12 -0.55 8.25 7.96 2oryA1 ILE 237 HA -0.18 0.21 0.34 -0.75 4.18 3.79 2oryA1 ILE 237 HB -0.08 0.01 -0.01 -0.04 1.89 1.78 2oryA1 ILE 237 HG12 -0.10 -0.03 0.12 -0.04 1.49 1.44 2oryA1 ILE 237 HG13 -0.15 0.03 -0.16 -0.04 1.21 0.89 2oryA1 ILE 237 HG23 -0.29 0.03 -0.00 -0.04 0.93 0.63 2oryA1 ILE 237 HD13 -0.11 -0.01 -0.05 -0.04 0.88 0.66 2oryA1 VAL 238 H -0.06 0.03 -0.18 -0.55 8.24 7.48 2oryA1 VAL 238 HA -0.20 -0.01 0.23 -0.75 4.13 3.41 2oryA1 VAL 238 HB -0.01 0.05 0.03 -0.04 2.12 2.16 2oryA1 VAL 238 HG13 0.12 0.00 -0.22 -0.04 0.97 0.83 2oryA1 VAL 238 HG23 -0.65 -0.03 0.04 -0.04 0.95 0.27 2oryA1 PRO 239 HA 0.00 0.23 0.24 -0.51 4.44 4.40 2oryA1 PRO 239 HB2 -0.00 0.09 -0.16 -0.04 2.28 2.16 2oryA1 PRO 239 HB3 0.02 0.06 -0.02 -0.04 2.02 2.04 2oryA1 PRO 239 HG2 0.21 -0.05 -0.01 -0.04 2.03 2.13 2oryA1 PRO 239 HG3 0.14 -0.05 -0.28 -0.04 2.03 1.80 2oryA1 PRO 239 HD2 0.23 0.41 -0.31 -0.04 3.68 3.96 2oryA1 PRO 239 HD3 0.18 -0.03 -0.09 -0.04 3.65 3.67 2oryA1 TYR 240 H 0.21 0.45 -0.72 -0.55 8.29 7.68 2oryA1 TYR 240 HA -0.06 0.05 0.44 -0.75 4.56 4.24 2oryA1 TYR 240 HB2 -0.10 0.26 0.05 -0.04 3.06 3.22 2oryA1 TYR 240 HB3 -0.10 -0.05 -0.10 -0.04 2.98 2.69 2oryA1 TYR 240 HD2 -0.04 0.09 -0.01 -0.04 7.15 7.15 2oryA1 TYR 240 HE2 -0.01 0.04 -0.10 -0.04 6.85 6.74 2oryA1 ALA 241 H -0.22 0.48 -0.34 -0.55 8.40 7.77 2oryA1 ALA 241 HA -0.35 0.11 0.76 -0.75 4.34 4.10 2oryA1 ALA 241 HB3 -1.50 0.01 -0.01 -0.04 1.41 -0.12 2oryA1 TRP 242 H 0.26 0.07 -0.01 -0.55 7.97 7.74 2oryA1 TRP 242 HA -0.09 0.11 0.31 -0.75 4.62 4.19 2oryA1 TRP 242 HB2 -0.81 0.04 0.03 -0.04 3.23 2.44 2oryA1 TRP 242 HB3 -0.29 0.05 0.13 -0.04 3.23 3.07 2oryA1 TRP 242 HD1 -0.16 0.05 -0.02 -0.04 7.22 7.06 2oryA1 TRP 242 HE1 -0.11 0.09 -0.02 -0.04 10.20 10.12 2oryA1 TRP 242 HE3 -0.27 0.06 -0.19 -0.04 7.59 7.15 2oryA1 TRP 242 HZ2 -0.02 0.19 0.04 -0.04 7.44 7.60 2oryA1 TRP 242 HZ3 -0.01 0.05 -0.16 -0.04 7.13 6.97 2oryA1 TRP 242 HH2 0.08 -0.01 -0.04 -0.04 7.19 7.18 2oryA1 ASN 243 H 0.10 0.15 -0.27 -0.55 8.53 7.96 2oryA1 ASN 243 HA 0.19 0.19 0.51 -0.75 4.76 4.89 2oryA1 ASN 243 HB2 0.10 0.05 0.00 -0.04 2.88 2.99 2oryA1 ASN 243 HB3 0.04 0.04 0.04 -0.04 2.79 2.87 2oryA1 ASN 243 HD21 0.05 -0.04 0.05 -0.04 7.03 7.05 2oryA1 ASN 243 HD22 0.08 0.28 0.20 -0.04 7.74 8.26 2oryA1 THR 244 H 0.11 0.12 0.24 -0.55 8.28 8.20 2oryA1 THR 244 HA 0.06 0.15 0.33 -0.75 4.39 4.18 2oryA1 THR 244 HB 0.04 0.05 0.08 -0.04 4.32 4.45 2oryA1 THR 244 HG23 0.08 0.00 0.14 -0.04 1.22 1.41 2oryA1 ASN 245 H 0.04 0.08 -0.08 -0.55 8.53 8.02 2oryA1 ASN 245 HA 0.02 0.08 0.37 -0.75 4.76 4.48 2oryA1 ASN 245 HB2 0.02 -0.04 0.05 -0.04 2.88 2.87 2oryA1 ASN 245 HB3 0.02 0.08 -0.05 -0.04 2.79 2.80 2oryA1 ASN 245 HD21 0.02 0.02 0.02 -0.04 7.03 7.06 2oryA1 ASN 245 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 2oryA1 SER 246 H 0.03 0.03 -0.32 -0.55 8.46 7.65 2oryA1 SER 246 HA 0.10 0.05 0.39 -0.75 4.49 4.28 2oryA1 SER 246 HB2 0.02 0.06 0.06 -0.04 3.95 4.04 2oryA1 SER 246 HB3 0.04 0.08 0.05 -0.04 3.93 4.05 2oryA1 LEU 247 H 0.03 0.48 -0.18 -0.55 8.37 8.15 2oryA1 LEU 247 HA -0.05 0.03 0.38 -0.75 4.35 3.97 2oryA1 LEU 247 HB2 -0.01 0.12 0.11 -0.04 1.64 1.83 2oryA1 LEU 247 HB3 -0.08 -0.08 -0.01 -0.04 1.64 1.42 2oryA1 LEU 247 HG -0.02 0.15 -0.11 -0.04 1.64 1.61 2oryA1 LEU 247 HD13 0.09 -0.04 -0.21 -0.04 0.93 0.73 2oryA1 LEU 247 HD23 -0.26 -0.03 -0.06 -0.04 0.89 0.50 2oryA1 LYS 248 H 0.00 0.44 -0.31 -0.55 8.42 8.00 2oryA1 LYS 248 HA -0.04 -0.02 0.40 -0.75 4.32 3.90 2oryA1 LYS 248 HB2 0.00 0.18 0.12 -0.04 1.87 2.13 2oryA1 LYS 248 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.83 2oryA1 LYS 248 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.37 2oryA1 LYS 248 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 2oryA1 LYS 248 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2oryA1 LYS 248 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 2oryA1 LYS 248 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2oryA1 LYS 248 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 2oryA1 LYS 249 H 0.01 0.50 -0.76 -0.55 8.42 7.62 2oryA1 LYS 249 HA -0.03 0.13 0.84 -0.75 4.32 4.51 2oryA1 LYS 249 HB2 0.17 0.24 0.07 -0.04 1.87 2.31 2oryA1 LYS 249 HB3 0.03 -0.06 0.07 -0.04 1.79 1.78 2oryA1 LYS 249 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 2oryA1 LYS 249 HG3 0.07 0.14 -0.10 -0.04 1.46 1.52 2oryA1 LYS 249 HD2 0.24 0.02 -0.01 -0.04 1.69 1.89 2oryA1 LYS 249 HD3 0.16 -0.01 -0.02 -0.04 1.68 1.77 2oryA1 LYS 249 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.92 2oryA1 LYS 249 HE3 0.05 0.02 -0.13 -0.04 2.99 2.88 2oryA1 LEU 250 H -0.10 0.53 0.00 -0.55 8.37 8.26 2oryA1 LEU 250 HA -0.26 0.07 0.46 -0.75 4.35 3.87 2oryA1 LEU 250 HB2 -0.13 0.09 0.16 -0.04 1.64 1.72 2oryA1 LEU 250 HB3 -0.01 -0.11 0.00 -0.04 1.64 1.47 2oryA1 LEU 250 HG -0.11 0.16 0.11 -0.04 1.64 1.75 2oryA1 LEU 250 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.66 2oryA1 LEU 250 HD23 -0.21 0.00 -0.02 -0.04 0.89 0.63 2oryA1 LYS 251 H -0.10 0.20 -0.18 -0.55 8.42 7.79 2oryA1 LYS 251 HA -0.17 0.00 0.37 -0.75 4.32 3.76 2oryA1 LYS 251 HB2 -0.10 -0.01 0.05 -0.04 1.87 1.77 2oryA1 LYS 251 HB3 -0.11 -0.01 0.08 -0.04 1.79 1.71 2oryA1 LYS 251 HG2 -0.07 0.07 -0.07 -0.04 1.46 1.35 2oryA1 LYS 251 HG3 -0.06 0.06 -0.23 -0.04 1.46 1.19 2oryA1 LYS 251 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.51 2oryA1 LYS 251 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 2oryA1 LYS 251 HE2 -0.04 0.15 0.02 -0.04 2.99 3.08 2oryA1 LYS 251 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2oryA1 SER 252 H -0.08 0.23 -0.43 -0.55 8.46 7.64 2oryA1 SER 252 HA -0.01 0.19 0.95 -0.75 4.49 4.86 2oryA1 SER 252 HB2 -0.02 0.03 0.18 -0.04 3.95 4.10 2oryA1 SER 252 HB3 -0.03 -0.02 -0.07 -0.04 3.93 3.77 2oryA1 ILE 253 H -0.16 0.32 -0.17 -0.55 8.25 7.68 2oryA1 ILE 253 HA -0.19 0.10 0.39 -0.75 4.18 3.74 2oryA1 ILE 253 HB -0.49 0.11 0.11 -0.04 1.89 1.58 2oryA1 ILE 253 HG12 -0.63 -0.03 -0.14 -0.04 1.49 0.65 2oryA1 ILE 253 HG13 -0.47 -0.07 -0.14 -0.04 1.21 0.49 2oryA1 ILE 253 HG23 -1.07 0.02 -0.03 -0.04 0.93 -0.18 2oryA1 ILE 253 HD13 -0.29 0.05 0.04 -0.04 0.88 0.64 2oryA1 TYR 254 H -0.07 0.15 -0.34 -0.55 8.29 7.47 2oryA1 TYR 254 HA -0.01 0.20 0.82 -0.75 4.56 4.83 2oryA1 TYR 254 HB2 0.06 0.29 0.15 -0.04 3.06 3.52 2oryA1 TYR 254 HB3 -0.01 -0.10 0.15 -0.04 2.98 2.98 2oryA1 TYR 254 HD2 -0.10 0.05 -0.09 -0.04 7.15 6.96 2oryA1 TYR 254 HE2 -0.44 0.04 -0.02 -0.04 6.85 6.38 2oryA1 ILE 255 H 0.04 0.54 -0.43 -0.55 8.25 7.85 2oryA1 ILE 255 HA 0.06 0.10 1.05 -0.75 4.18 4.64 2oryA1 ILE 255 HB 0.02 0.14 0.22 -0.04 1.89 2.22 2oryA1 ILE 255 HG12 0.05 -0.05 -0.14 -0.04 1.49 1.30 2oryA1 ILE 255 HG13 0.06 -0.09 -0.27 -0.04 1.21 0.87 2oryA1 ILE 255 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 2oryA1 ILE 255 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2oryA1 SER 256 H 0.04 0.64 0.20 -0.55 8.46 8.79 2oryA1 SER 256 HA 0.02 0.27 0.89 -0.75 4.49 4.92 2oryA1 SER 256 HB2 0.02 -0.07 0.24 -0.04 3.95 4.10 2oryA1 SER 256 HB3 0.04 0.12 -0.04 -0.04 3.93 4.00 2oryA1 GLU 257 H 0.01 0.12 0.21 -0.55 8.60 8.40 2oryA1 GLU 257 HA 0.01 0.24 0.81 -0.75 4.29 4.59 2oryA1 GLU 257 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 2oryA1 GLU 257 HB3 0.01 0.03 0.14 -0.04 1.99 2.12 2oryA1 GLU 257 HG2 0.01 0.08 -0.10 -0.04 2.34 2.29 2oryA1 GLU 257 HG3 0.01 -0.05 -0.12 -0.04 2.34 2.14 2oryA1 GLN 258 H 0.01 -0.09 0.10 -0.55 8.47 7.95 2oryA1 GLN 258 HA 0.00 0.22 0.82 -0.75 4.36 4.65 2oryA1 GLN 258 HB2 0.01 -0.09 0.10 -0.04 2.15 2.12 2oryA1 GLN 258 HB3 -0.00 0.04 -0.05 -0.04 2.02 1.97 2oryA1 GLN 258 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 2oryA1 GLN 258 HG3 -0.00 0.03 0.10 -0.04 2.39 2.47 2oryA1 GLN 258 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2oryA1 GLN 258 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2oryA1 ALA 259 H 0.01 0.04 -0.04 -0.55 8.40 7.86 2oryA1 ALA 259 HA 0.00 0.14 0.40 -0.75 4.34 4.13 2oryA1 ALA 259 HB3 -0.01 0.04 -0.14 -0.04 1.41 1.26 2oryA1 SER 260 H 0.01 0.21 0.02 -0.55 8.46 8.16 2oryA1 SER 260 HA 0.05 0.21 0.94 -0.75 4.49 4.94 2oryA1 SER 260 HB2 0.02 0.08 -0.11 -0.04 3.95 3.90 2oryA1 SER 260 HB3 0.02 -0.03 0.11 -0.04 3.93 3.99 2oryA1 VAL 261 H 0.12 0.69 0.10 -0.55 8.24 8.59 2oryA1 VAL 261 HA 0.07 0.18 0.92 -0.75 4.13 4.55 2oryA1 VAL 261 HB 0.12 0.01 0.12 -0.04 2.12 2.34 2oryA1 VAL 261 HG13 0.12 0.01 -0.39 -0.04 0.97 0.67 2oryA1 VAL 261 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 2oryA1 LYS 262 H 0.08 0.19 0.13 -0.55 8.42 8.27 2oryA1 LYS 262 HA 0.11 0.33 1.03 -0.75 4.32 5.04 2oryA1 LYS 262 HB2 0.01 -0.06 0.02 -0.04 1.87 1.79 2oryA1 LYS 262 HB3 -0.02 0.10 0.08 -0.04 1.79 1.91 2oryA1 LYS 262 HG2 0.03 0.08 -0.17 -0.04 1.46 1.36 2oryA1 LYS 262 HG3 0.04 -0.05 -0.24 -0.04 1.46 1.17 2oryA1 LYS 262 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2oryA1 LYS 262 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 2oryA1 LYS 262 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2oryA1 LYS 262 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 2oryA1 PRO 263 HA -0.28 -0.14 0.57 -0.51 4.44 4.08 2oryA1 PRO 263 HB2 -0.43 -0.01 -0.03 -0.04 2.28 1.77 2oryA1 PRO 263 HB3 -1.71 0.03 0.07 -0.04 2.02 0.37 2oryA1 PRO 263 HG2 -0.23 -0.01 0.11 -0.04 2.03 1.85 2oryA1 PRO 263 HG3 -0.39 0.05 0.12 -0.04 2.03 1.77 2oryA1 PRO 263 HD2 -0.13 0.14 0.30 -0.04 3.68 3.95 2oryA1 PRO 263 HD3 -0.29 0.28 0.30 -0.04 3.65 3.89 2oryA1 LEU 264 H -0.02 -0.01 0.24 -0.55 8.37 8.04 2oryA1 LEU 264 HA -0.00 0.20 0.52 -0.75 4.35 4.31 2oryA1 LEU 264 HB2 0.06 -0.12 0.15 -0.04 1.64 1.68 2oryA1 LEU 264 HB3 0.04 -0.02 0.19 -0.04 1.64 1.81 2oryA1 LEU 264 HG 0.05 -0.04 0.18 -0.04 1.64 1.78 2oryA1 LEU 264 HD13 0.03 0.01 0.08 -0.04 0.93 1.01 2oryA1 LEU 264 HD23 0.02 0.05 0.08 -0.04 0.89 1.00 2oryA1 LEU 265 H 0.02 0.21 0.19 -0.55 8.37 8.24 2oryA1 LEU 265 HA -0.02 0.15 0.40 -0.75 4.35 4.12 2oryA1 LEU 265 HB2 0.04 -0.03 0.13 -0.04 1.64 1.74 2oryA1 LEU 265 HB3 0.01 0.06 0.03 -0.04 1.64 1.70 2oryA1 LEU 265 HG 0.00 -0.02 0.13 -0.04 1.64 1.71 2oryA1 LEU 265 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 2oryA1 LEU 265 HD23 -0.02 0.02 0.03 -0.04 0.89 0.89 2oryA1 TYR 266 H 0.15 0.08 -0.16 -0.55 8.29 7.81 2oryA1 TYR 266 HA 0.00 0.14 0.39 -0.75 4.56 4.34 2oryA1 TYR 266 HB2 0.01 0.03 0.10 -0.04 3.06 3.16 2oryA1 TYR 266 HB3 0.02 -0.06 0.03 -0.04 2.98 2.94 2oryA1 TYR 266 HD2 0.03 -0.02 -0.09 -0.04 7.15 7.03 2oryA1 TYR 266 HE2 0.05 0.04 -0.03 -0.04 6.85 6.86 2oryA1 GLN 267 H 0.12 0.09 -0.27 -0.55 8.47 7.85 2oryA1 GLN 267 HA 0.13 0.08 0.47 -0.75 4.36 4.29 2oryA1 GLN 267 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 2oryA1 GLN 267 HB3 0.04 0.07 -0.04 -0.04 2.02 2.05 2oryA1 GLN 267 HG2 0.19 -0.04 0.04 -0.04 2.40 2.54 2oryA1 GLN 267 HG3 0.29 0.05 0.04 -0.04 2.39 2.73 2oryA1 GLN 267 HE21 0.15 0.05 0.01 -0.04 6.97 7.13 2oryA1 GLN 267 HE22 0.11 -0.06 0.08 -0.04 7.69 7.78 2oryA1 ARG 268 H -0.06 0.37 -0.23 -0.55 8.46 7.99 2oryA1 ARG 268 HA -0.14 0.03 0.41 -0.75 4.34 3.90 2oryA1 ARG 268 HB2 -0.07 0.06 0.16 -0.04 1.90 2.00 2oryA1 ARG 268 HB3 -0.08 -0.00 -0.02 -0.04 1.80 1.66 2oryA1 ARG 268 HG2 -0.12 -0.02 0.02 -0.04 1.67 1.51 2oryA1 ARG 268 HG3 -0.12 0.07 -0.11 -0.04 1.67 1.47 2oryA1 ARG 268 HD2 -0.05 -0.10 -0.06 -0.04 3.22 2.97 2oryA1 ARG 268 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.09 2oryA1 ALA 269 H -0.11 0.54 -0.17 -0.55 8.40 8.11 2oryA1 ALA 269 HA -0.11 0.03 0.46 -0.75 4.34 3.97 2oryA1 ALA 269 HB3 -0.17 0.03 0.10 -0.04 1.41 1.33 2oryA1 LEU 270 H -0.18 0.36 -0.15 -0.55 8.37 7.84 2oryA1 LEU 270 HA -0.16 0.06 0.45 -0.75 4.35 3.94 2oryA1 LEU 270 HB2 -0.00 0.00 0.20 -0.04 1.64 1.80 2oryA1 LEU 270 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 2oryA1 LEU 270 HG -0.32 0.03 0.02 -0.04 1.64 1.33 2oryA1 LEU 270 HD13 0.23 -0.03 -0.06 -0.04 0.93 1.02 2oryA1 LEU 270 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 2oryA1 ILE 271 H -0.24 0.62 -0.11 -0.55 8.25 7.98 2oryA1 ILE 271 HA -0.48 0.02 0.39 -0.75 4.18 3.35 2oryA1 ILE 271 HB -0.20 0.12 0.17 -0.04 1.89 1.94 2oryA1 ILE 271 HG12 -0.31 0.27 0.10 -0.04 1.49 1.50 2oryA1 ILE 271 HG13 -0.22 -0.07 -0.05 -0.04 1.21 0.83 2oryA1 ILE 271 HG23 -0.20 -0.02 -0.12 -0.04 0.93 0.55 2oryA1 ILE 271 HD13 -0.64 -0.01 -0.02 -0.04 0.88 0.17 2oryA1 ARG 272 H -0.15 0.53 -0.13 -0.55 8.46 8.16 2oryA1 ARG 272 HA -0.09 -0.00 0.43 -0.75 4.34 3.93 2oryA1 ARG 272 HB2 -0.09 0.10 0.15 -0.04 1.90 2.01 2oryA1 ARG 272 HB3 -0.07 -0.04 0.02 -0.04 1.80 1.67 2oryA1 ARG 272 HG2 -0.07 -0.04 0.05 -0.04 1.67 1.56 2oryA1 ARG 272 HG3 -0.09 0.20 0.09 -0.04 1.67 1.83 2oryA1 ARG 272 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 2oryA1 ARG 272 HD3 -0.06 -0.02 -0.00 -0.04 3.22 3.10 2oryA1 ALA 273 H -0.12 0.55 -0.19 -0.55 8.40 8.10 2oryA1 ALA 273 HA -0.08 -0.01 0.50 -0.75 4.34 4.00 2oryA1 ALA 273 HB3 -0.12 0.02 0.13 -0.04 1.41 1.40 2oryA1 MET 274 H -0.13 0.65 -0.07 -0.55 8.47 8.38 2oryA1 MET 274 HA 0.01 0.02 0.37 -0.75 4.52 4.17 2oryA1 MET 274 HB2 -0.16 0.14 0.19 -0.04 2.15 2.28 2oryA1 MET 274 HB3 0.07 -0.08 -0.02 -0.04 2.03 1.96 2oryA1 MET 274 HG2 0.12 0.02 0.07 -0.04 2.63 2.80 2oryA1 MET 274 HG3 -0.13 0.14 0.12 -0.04 2.56 2.65 2oryA1 MET 274 HE3 -0.35 -0.01 -0.10 -0.04 2.10 1.60 2oryA1 ILE 275 H -0.07 0.52 -0.16 -0.55 8.25 7.99 2oryA1 ILE 275 HA 0.02 -0.01 0.40 -0.75 4.18 3.84 2oryA1 ILE 275 HB -0.04 0.10 0.19 -0.04 1.89 2.09 2oryA1 ILE 275 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.37 2oryA1 ILE 275 HG13 -0.08 0.17 0.02 -0.04 1.21 1.28 2oryA1 ILE 275 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.77 2oryA1 ILE 275 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.62 2oryA1 ALA 276 H -0.04 0.64 -0.02 -0.55 8.40 8.43 2oryA1 ALA 276 HA -0.01 -0.04 0.43 -0.75 4.34 3.96 2oryA1 ALA 276 HB3 -0.03 0.01 0.15 -0.04 1.41 1.50 2oryA1 GLU 277 H -0.03 0.68 -0.09 -0.55 8.60 8.61 2oryA1 GLU 277 HA -0.02 0.08 0.59 -0.75 4.29 4.19 2oryA1 GLU 277 HB2 -0.05 0.06 0.07 -0.04 2.09 2.12 2oryA1 GLU 277 HB3 -0.06 -0.08 0.13 -0.04 1.99 1.94 2oryA1 GLU 277 HG2 -0.07 0.16 0.08 -0.04 2.34 2.47 2oryA1 GLU 277 HG3 -0.13 -0.06 0.00 -0.04 2.34 2.11 2oryA1 THR 278 H 0.04 0.43 -0.24 -0.55 8.28 7.95 2oryA1 THR 278 HA 0.10 0.23 0.92 -0.75 4.39 4.89 2oryA1 THR 278 HB 0.31 -0.17 0.18 -0.04 4.32 4.61 2oryA1 THR 278 HG23 -0.11 0.01 -0.12 -0.04 1.22 0.95 2oryA1 LYS 279 H 0.04 0.36 -0.18 -0.55 8.42 8.08 2oryA1 LYS 279 HA 0.05 -0.12 0.57 -0.75 4.32 4.06 2oryA1 LYS 279 HB2 0.02 0.16 0.19 -0.04 1.87 2.19 2oryA1 LYS 279 HB3 0.01 0.12 0.19 -0.04 1.79 2.07 2oryA1 LYS 279 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.27 2oryA1 LYS 279 HG3 0.02 -0.11 0.07 -0.04 1.46 1.40 2oryA1 LYS 279 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 2oryA1 LYS 279 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 2oryA1 LYS 279 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2oryA1 LYS 279 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 2oryA1 GLY 280 H 0.03 0.04 0.28 -0.55 8.43 8.23 2oryA1 GLY 280 HA2 0.01 -0.04 0.40 -0.51 4.01 3.87 2oryA1 GLY 280 HA3 0.00 0.20 0.62 -0.51 4.01 4.32 2oryA1 LYS 281 H 0.03 0.50 -0.30 -0.55 8.42 8.10 2oryA1 LYS 281 HA -0.10 0.14 0.49 -0.75 4.32 4.11 2oryA1 LYS 281 HB2 0.10 0.32 0.14 -0.04 1.87 2.39 2oryA1 LYS 281 HB3 -0.48 -0.13 -0.07 -0.04 1.79 1.06 2oryA1 LYS 281 HG2 0.09 0.12 0.01 -0.04 1.46 1.64 2oryA1 LYS 281 HG3 -0.14 -0.08 -0.04 -0.04 1.46 1.16 2oryA1 LYS 281 HD2 -0.02 -0.07 -0.25 -0.04 1.69 1.31 2oryA1 LYS 281 HD3 0.04 -0.00 -0.19 -0.04 1.68 1.49 2oryA1 LYS 281 HE2 0.03 0.04 0.16 -0.04 2.99 3.17 2oryA1 LYS 281 HE3 -0.01 -0.11 -0.00 -0.04 2.99 2.82 2oryA1 LYS 282 H 0.01 0.03 -0.11 -0.55 8.42 7.80 2oryA1 LYS 282 HA 0.03 0.00 0.32 -0.75 4.32 3.91 2oryA1 LYS 282 HB2 -0.05 0.18 -0.01 -0.04 1.87 1.95 2oryA1 LYS 282 HB3 -0.00 -0.11 0.23 -0.04 1.79 1.86 2oryA1 LYS 282 HG2 0.00 -0.04 -0.00 -0.04 1.46 1.39 2oryA1 LYS 282 HG3 -0.02 0.20 -0.31 -0.04 1.46 1.29 2oryA1 LYS 282 HD2 0.00 -0.06 0.03 -0.04 1.69 1.63 2oryA1 LYS 282 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.67 2oryA1 LYS 282 HE2 -0.02 0.12 -0.03 -0.04 2.99 3.02 2oryA1 LYS 282 HE3 -0.02 -0.11 0.03 -0.04 2.99 2.85 2oryA1 TYR 283 H 0.15 0.09 -0.14 -0.55 8.29 7.84 2oryA1 TYR 283 HA 0.06 0.18 0.32 -0.75 4.56 4.37 2oryA1 TYR 283 HB2 0.13 0.10 -0.16 -0.04 3.06 3.08 2oryA1 TYR 283 HB3 0.17 -0.14 -0.33 -0.04 2.98 2.64 2oryA1 TYR 283 HD2 0.06 0.07 -0.11 -0.04 7.15 7.14 2oryA1 TYR 283 HE2 -0.12 0.09 -0.08 -0.04 6.85 6.70 2oryA1 LYS 284 H 0.21 0.58 0.26 -0.55 8.42 8.91 2oryA1 LYS 284 HA 0.11 0.05 0.73 -0.75 4.32 4.45 2oryA1 LYS 284 HB2 0.07 0.03 -0.26 -0.04 1.87 1.67 2oryA1 LYS 284 HB3 0.08 -0.05 -0.12 -0.04 1.79 1.66 2oryA1 LYS 284 HG2 0.05 0.31 -0.12 -0.04 1.46 1.67 2oryA1 LYS 284 HG3 0.05 -0.06 0.09 -0.04 1.46 1.50 2oryA1 LYS 284 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 2oryA1 LYS 284 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 2oryA1 LYS 284 HE2 0.05 -0.07 0.02 -0.04 2.99 2.94 2oryA1 LYS 284 HE3 0.04 0.10 -0.06 -0.04 2.99 3.03 2oryA1 GLN 285 H 0.05 0.11 0.09 -0.55 8.47 8.18 2oryA1 GLN 285 HA 0.05 0.02 0.39 -0.75 4.36 4.06 2oryA1 GLN 285 HB2 0.00 -0.07 0.10 -0.04 2.15 2.15 2oryA1 GLN 285 HB3 0.00 0.01 -0.12 -0.04 2.02 1.88 2oryA1 GLN 285 HG2 -0.04 0.05 -0.03 -0.04 2.40 2.34 2oryA1 GLN 285 HG3 -0.01 0.16 -0.09 -0.04 2.39 2.41 2oryA1 GLN 285 HE21 0.02 0.02 -0.13 -0.04 6.97 6.83 2oryA1 GLN 285 HE22 -0.02 0.26 0.06 -0.04 7.69 7.94 2oryA1 ILE 286 H -0.03 0.13 0.11 -0.55 8.25 7.92 2oryA1 ILE 286 HA 0.00 0.07 0.55 -0.75 4.18 4.05 2oryA1 ILE 286 HB -0.18 0.04 -0.01 -0.04 1.89 1.69 2oryA1 ILE 286 HG12 -0.12 -0.06 0.06 -0.04 1.49 1.32 2oryA1 ILE 286 HG13 -0.09 0.06 -0.22 -0.04 1.21 0.92 2oryA1 ILE 286 HG23 -0.44 -0.00 0.02 -0.04 0.93 0.46 2oryA1 ILE 286 HD13 -0.43 0.02 -0.09 -0.04 0.88 0.34 2oryA1 LYS 287 H 0.07 0.15 0.10 -0.55 8.42 8.19 2oryA1 LYS 287 HA 0.04 0.00 0.33 -0.75 4.32 3.93 2oryA1 LYS 287 HB2 0.03 0.13 0.04 -0.04 1.87 2.03 2oryA1 LYS 287 HB3 0.03 0.01 0.18 -0.04 1.79 1.97 2oryA1 LYS 287 HG2 0.17 -0.11 -0.20 -0.04 1.46 1.27 2oryA1 LYS 287 HG3 0.09 0.11 -0.08 -0.04 1.46 1.54 2oryA1 LYS 287 HD2 0.07 -0.13 0.11 -0.04 1.69 1.71 2oryA1 LYS 287 HD3 0.08 0.11 0.06 -0.04 1.68 1.89 2oryA1 LYS 287 HE2 0.03 -0.12 0.06 -0.04 2.99 2.92 2oryA1 LYS 287 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 2oryA1 ALA 288 H 0.02 0.10 -0.31 -0.55 8.40 7.66 2oryA1 ALA 288 HA -0.00 0.17 0.24 -0.75 4.34 3.99 2oryA1 ALA 288 HB3 0.01 0.04 -0.01 -0.04 1.41 1.40 2oryA1 GLU 289 H 0.01 -0.02 -0.39 -0.55 8.60 7.66 2oryA1 GLU 289 HA -0.00 0.18 0.62 -0.75 4.29 4.33 2oryA1 GLU 289 HB2 0.01 0.00 -0.07 -0.04 2.09 1.99 2oryA1 GLU 289 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 2oryA1 GLU 289 HG2 0.01 0.01 -0.03 -0.04 2.34 2.28 2oryA1 GLU 289 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.14 2oryA1 THR 290 H 0.01 0.27 -0.36 -0.55 8.28 7.64 2oryA1 THR 290 HA 0.01 0.02 0.41 -0.75 4.39 4.07 2oryA1 THR 290 HB 0.01 0.10 0.11 -0.04 4.32 4.50 2oryA1 THR 290 HG23 0.01 0.04 -0.09 -0.04 1.22 1.15 2oryA1 PRO 291 HA 0.01 0.11 0.58 -0.51 4.44 4.63 2oryA1 PRO 291 HB2 0.02 0.05 0.05 -0.04 2.28 2.36 2oryA1 PRO 291 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 2oryA1 PRO 291 HG2 0.02 0.00 0.15 -0.04 2.03 2.16 2oryA1 PRO 291 HG3 0.01 -0.02 0.10 -0.04 2.03 2.08 2oryA1 PRO 291 HD2 0.01 0.01 0.25 -0.04 3.68 3.91 2oryA1 PRO 291 HD3 0.01 0.16 0.23 -0.04 3.65 4.01 2oryA1 PRO 292 HA 0.04 0.08 0.59 -0.51 4.44 4.64 2oryA1 PRO 292 HB2 0.04 -0.06 -0.06 -0.04 2.28 2.16 2oryA1 PRO 292 HB3 0.02 0.03 -0.04 -0.04 2.02 1.98 2oryA1 PRO 292 HG2 0.03 -0.07 -0.18 -0.04 2.03 1.77 2oryA1 PRO 292 HG3 0.02 0.02 -0.01 -0.04 2.03 2.02 2oryA1 PRO 292 HD2 0.01 0.02 0.19 -0.04 3.68 3.87 2oryA1 PRO 292 HD3 0.00 0.25 0.19 -0.04 3.65 4.05 2oryA1 LEU 293 H 0.04 0.50 0.31 -0.55 8.37 8.67 2oryA1 LEU 293 HA 0.02 0.13 0.58 -0.75 4.35 4.32 2oryA1 LEU 293 HB2 -0.04 -0.18 0.06 -0.04 1.64 1.44 2oryA1 LEU 293 HB3 -0.01 0.09 0.01 -0.04 1.64 1.69 2oryA1 LEU 293 HG 0.07 0.03 -0.04 -0.04 1.64 1.65 2oryA1 LEU 293 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 2oryA1 LEU 293 HD23 0.06 0.04 -0.08 -0.04 0.89 0.87 2oryA1 GLU 294 H 0.01 0.21 0.15 -0.55 8.60 8.42 2oryA1 GLU 294 HA 0.03 -0.01 0.51 -0.75 4.29 4.06 2oryA1 GLU 294 HB2 0.01 -0.01 0.17 -0.04 2.09 2.22 2oryA1 GLU 294 HB3 0.02 0.05 0.05 -0.04 1.99 2.06 2oryA1 GLU 294 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2oryA1 GLU 294 HG3 0.02 0.03 0.12 -0.04 2.34 2.46 2oryA1 GLY 295 H 0.03 0.01 0.24 -0.55 8.43 8.17 2oryA1 GLY 295 HA2 0.00 0.16 0.54 -0.51 4.01 4.21 2oryA1 GLY 295 HA3 0.03 -0.11 0.28 -0.51 4.01 3.70 2oryA1 ASN 296 H 0.04 0.18 0.10 -0.55 8.53 8.30 2oryA1 ASN 296 HA 0.03 0.16 0.91 -0.75 4.76 5.10 2oryA1 ASN 296 HB2 0.02 -0.03 0.04 -0.04 2.88 2.87 2oryA1 ASN 296 HB3 0.01 0.06 -0.07 -0.04 2.79 2.75 2oryA1 ASN 296 HD21 0.01 0.08 -0.09 -0.04 7.03 6.98 2oryA1 ASN 296 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.61 2oryA1 ILE 297 H 0.02 0.15 0.05 -0.55 8.25 7.92 2oryA1 ILE 297 HA -0.06 0.00 0.32 -0.75 4.18 3.69 2oryA1 ILE 297 HB -0.00 -0.03 0.04 -0.04 1.89 1.85 2oryA1 ILE 297 HG12 0.10 0.03 -0.04 -0.04 1.49 1.54 2oryA1 ILE 297 HG13 0.08 -0.01 -0.00 -0.04 1.21 1.23 2oryA1 ILE 297 HG23 -0.08 -0.00 -0.32 -0.04 0.93 0.48 2oryA1 ILE 297 HD13 0.11 0.04 -0.12 -0.04 0.88 0.87 2oryA1 ASN 298 H -0.18 0.11 0.17 -0.55 8.53 8.09 2oryA1 ASN 298 HA -0.16 0.16 0.59 -0.75 4.76 4.60 2oryA1 ASN 298 HB2 -0.59 0.07 0.15 -0.04 2.88 2.47 2oryA1 ASN 298 HB3 -0.49 -0.05 0.25 -0.04 2.79 2.46 2oryA1 ASN 298 HD21 -0.44 0.06 0.04 -0.04 7.03 6.65 2oryA1 ASN 298 HD22 -1.48 0.00 0.05 -0.04 7.74 6.27 2oryA1 PRO 299 HA -0.08 0.06 0.24 -0.51 4.44 4.15 2oryA1 PRO 299 HB2 -0.05 0.03 -0.02 -0.04 2.28 2.20 2oryA1 PRO 299 HB3 -0.05 0.08 0.07 -0.04 2.02 2.08 2oryA1 PRO 299 HG2 -0.07 -0.04 0.04 -0.04 2.03 1.91 2oryA1 PRO 299 HG3 -0.05 0.07 0.06 -0.04 2.03 2.07 2oryA1 PRO 299 HD2 -0.11 0.02 0.27 -0.04 3.68 3.82 2oryA1 PRO 299 HD3 -0.07 0.40 0.29 -0.04 3.65 4.23 2oryA1 ILE 300 H -0.13 0.07 -0.35 -0.55 8.25 7.29 2oryA1 ILE 300 HA -0.07 0.10 0.45 -0.75 4.18 3.91 2oryA1 ILE 300 HB -0.14 0.00 0.02 -0.04 1.89 1.73 2oryA1 ILE 300 HG12 -0.06 0.02 0.00 -0.04 1.49 1.42 2oryA1 ILE 300 HG13 -0.08 -0.06 0.00 -0.04 1.21 1.03 2oryA1 ILE 300 HG23 -0.07 -0.00 -0.03 -0.04 0.93 0.79 2oryA1 ILE 300 HD13 -0.07 0.01 0.00 -0.04 0.88 0.79 2oryA1 LEU 301 H -0.17 0.41 -0.25 -0.55 8.37 7.81 2oryA1 LEU 301 HA -0.09 0.06 0.68 -0.75 4.35 4.24 2oryA1 LEU 301 HB2 -0.22 0.05 0.20 -0.04 1.64 1.63 2oryA1 LEU 301 HB3 -0.13 -0.14 -0.04 -0.04 1.64 1.29 2oryA1 LEU 301 HG -0.31 -0.04 0.02 -0.04 1.64 1.28 2oryA1 LEU 301 HD13 -0.33 0.02 0.01 -0.04 0.93 0.59 2oryA1 LEU 301 HD23 -0.12 0.04 -0.15 -0.04 0.89 0.63 2oryA1 ILE 302 H -0.05 0.27 0.10 -0.55 8.25 8.02 2oryA1 ILE 302 HA -0.04 0.20 0.46 -0.75 4.18 4.04 2oryA1 ILE 302 HB -0.01 0.00 0.15 -0.04 1.89 1.99 2oryA1 ILE 302 HG12 -0.02 0.03 0.08 -0.04 1.49 1.53 2oryA1 ILE 302 HG13 -0.01 -0.07 -0.29 -0.04 1.21 0.81 2oryA1 ILE 302 HG23 -0.03 0.05 -0.05 -0.04 0.93 0.86 2oryA1 ILE 302 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 2oryA1 GLU 303 H -0.03 0.07 -0.23 -0.55 8.60 7.86 2oryA1 GLU 303 HA 0.05 0.25 0.94 -0.75 4.29 4.77 2oryA1 GLU 303 HB2 0.00 -0.08 0.12 -0.04 2.09 2.09 2oryA1 GLU 303 HB3 0.04 -0.07 0.06 -0.04 1.99 1.97 2oryA1 GLU 303 HG2 0.02 0.09 -0.00 -0.04 2.34 2.40 2oryA1 GLU 303 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.25 2oryA1 TYR 304 H 0.19 0.33 0.07 -0.55 8.29 8.34 2oryA1 TYR 304 HA 0.09 0.17 0.24 -0.75 4.56 4.30 2oryA1 TYR 304 HB2 0.07 0.27 -0.31 -0.04 3.06 3.05 2oryA1 TYR 304 HB3 0.05 -0.20 0.11 -0.04 2.98 2.91 2oryA1 TYR 304 HD2 0.13 0.04 -0.16 -0.04 7.15 7.12 2oryA1 TYR 304 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 2oryA1 LEU 305 H 0.17 0.10 -0.09 -0.55 8.37 7.99 2oryA1 LEU 305 HA -0.02 0.07 0.39 -0.75 4.35 4.03 2oryA1 LEU 305 HB2 0.04 0.01 0.05 -0.04 1.64 1.70 2oryA1 LEU 305 HB3 -0.00 0.05 0.04 -0.04 1.64 1.69 2oryA1 LEU 305 HG 0.15 -0.07 0.09 -0.04 1.64 1.77 2oryA1 LEU 305 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 2oryA1 LEU 305 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 2oryA1 VAL 306 H -0.01 0.15 -0.33 -0.55 8.24 7.50 2oryA1 VAL 306 HA -0.02 0.07 0.53 -0.75 4.13 3.97 2oryA1 VAL 306 HB -0.05 0.07 0.11 -0.04 2.12 2.21 2oryA1 VAL 306 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.84 2oryA1 VAL 306 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2oryA1 GLN 307 H -0.13 0.68 0.01 -0.55 8.47 8.49 2oryA1 GLN 307 HA -0.20 0.02 0.45 -0.75 4.36 3.88 2oryA1 GLN 307 HB2 -0.32 0.21 0.04 -0.04 2.15 2.05 2oryA1 GLN 307 HB3 -0.52 0.07 0.09 -0.04 2.02 1.62 2oryA1 GLN 307 HG2 -1.44 0.03 -0.04 -0.04 2.40 0.91 2oryA1 GLN 307 HG3 -1.17 -0.05 -0.13 -0.04 2.39 1.00 2oryA1 GLN 307 HE21 -0.24 0.32 0.06 -0.04 6.97 7.07 2oryA1 GLN 307 HE22 -0.27 0.30 0.08 -0.04 7.69 7.76 2oryA1 ALA 308 H -0.18 0.58 -0.19 -0.55 8.40 8.06 2oryA1 ALA 308 HA 0.04 0.07 0.50 -0.75 4.34 4.19 2oryA1 ALA 308 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 2oryA1 ALA 309 H -0.02 0.46 -0.12 -0.55 8.40 8.17 2oryA1 ALA 309 HA 0.08 0.05 0.58 -0.75 4.34 4.29 2oryA1 ALA 309 HB3 0.01 0.04 0.22 -0.04 1.41 1.64 2oryA1 TYR 310 H 0.09 0.47 -0.23 -0.55 8.29 8.08 2oryA1 TYR 310 HA -0.05 -0.01 0.48 -0.75 4.56 4.22 2oryA1 TYR 310 HB2 -0.08 0.05 0.14 -0.04 3.06 3.14 2oryA1 TYR 310 HB3 -0.11 0.14 0.23 -0.04 2.98 3.20 2oryA1 TYR 310 HD2 -0.07 0.01 -0.11 -0.04 7.15 6.95 2oryA1 TYR 310 HE2 -0.05 0.04 -0.07 -0.04 6.85 6.73 2oryA1 GLN 311 H 0.12 0.62 -0.02 -0.55 8.47 8.64 2oryA1 GLN 311 HA 0.02 -0.01 0.36 -0.75 4.36 3.98 2oryA1 GLN 311 HB2 0.14 0.07 0.11 -0.04 2.15 2.43 2oryA1 GLN 311 HB3 0.13 -0.12 -0.24 -0.04 2.02 1.76 2oryA1 GLN 311 HG2 0.01 0.21 0.12 -0.04 2.40 2.71 2oryA1 GLN 311 HG3 0.12 0.13 -0.07 -0.04 2.39 2.53 2oryA1 GLN 311 HE21 0.09 0.34 -0.10 -0.04 6.97 7.26 2oryA1 GLN 311 HE22 -0.02 -0.07 0.02 -0.04 7.69 7.58 2oryA1 HIS 312 H 0.21 0.40 -0.33 -0.55 8.41 8.13 2oryA1 HIS 312 HA 0.40 0.02 0.52 -0.75 4.63 4.81 2oryA1 HIS 312 HB2 0.13 -0.01 0.17 -0.04 3.26 3.52 2oryA1 HIS 312 HB3 0.12 0.07 0.14 -0.04 3.20 3.48 2oryA1 HIS 312 HD2 0.24 0.15 -0.06 -0.04 6.97 7.26 2oryA1 HIS 312 HE1 -0.05 0.29 0.18 -0.04 7.75 8.13 2oryA1 VAL 313 H 0.04 0.39 -0.10 -0.55 8.24 8.03 2oryA1 VAL 313 HA -0.09 0.19 0.87 -0.75 4.13 4.35 2oryA1 VAL 313 HB -0.26 0.06 0.14 -0.04 2.12 2.02 2oryA1 VAL 313 HG13 -0.84 -0.01 -0.13 -0.04 0.97 -0.05 2oryA1 VAL 313 HG23 -0.18 -0.01 -0.11 -0.04 0.95 0.60 2oryA1 VAL 314 H -0.27 0.35 0.23 -0.55 8.24 8.00 2oryA1 VAL 314 HA -0.21 0.10 0.56 -0.75 4.13 3.83 2oryA1 VAL 314 HB -1.39 0.10 0.10 -0.04 2.12 0.88 2oryA1 VAL 314 HG13 -0.29 -0.01 -0.04 -0.04 0.97 0.59 2oryA1 VAL 314 HG23 -0.23 -0.01 0.01 -0.04 0.95 0.67 2oryA1 GLY 315 H -0.24 0.40 -0.09 -0.55 8.43 7.96 2oryA1 GLY 315 HA2 -0.20 -0.03 0.28 -0.51 4.01 3.55 2oryA1 GLY 315 HA3 -0.17 0.24 0.32 -0.51 4.01 3.90 2oryA1 TYR 316 H 0.23 0.23 -0.35 -0.55 8.29 7.85 2oryA1 TYR 316 HA 0.03 0.02 0.35 -0.75 4.56 4.20 2oryA1 TYR 316 HB2 -0.04 0.13 0.03 -0.04 3.06 3.15 2oryA1 TYR 316 HB3 -0.04 -0.01 -0.06 -0.04 2.98 2.83 2oryA1 TYR 316 HD2 0.27 0.08 -0.08 -0.04 7.15 7.38 2oryA1 TYR 316 HE2 0.25 0.04 0.01 -0.04 6.85 7.11 2oryA1 PRO 317 HA -0.18 0.07 0.33 -0.51 4.44 4.15 2oryA1 PRO 317 HB2 -0.22 -0.03 -0.18 -0.04 2.28 1.82 2oryA1 PRO 317 HB3 -0.43 0.05 -0.01 -0.04 2.02 1.59 2oryA1 PRO 317 HG2 -0.18 0.17 0.08 -0.04 2.03 2.06 2oryA1 PRO 317 HG3 -0.26 0.04 0.06 -0.04 2.03 1.83 2oryA1 PRO 317 HD2 -0.04 0.03 -0.31 -0.04 3.68 3.33 2oryA1 PRO 317 HD3 -0.43 0.11 0.04 -0.04 3.65 3.33 2oryA1 GLU 318 H -0.12 0.45 -0.52 -0.55 8.60 7.86 2oryA1 GLU 318 HA -0.07 -0.05 0.57 -0.75 4.29 3.99 2oryA1 GLU 318 HB2 -0.09 -0.01 0.02 -0.04 2.09 1.97 2oryA1 GLU 318 HB3 -0.10 0.13 0.10 -0.04 1.99 2.07 2oryA1 GLU 318 HG2 -0.01 0.02 -0.18 -0.04 2.34 2.13 2oryA1 GLU 318 HG3 -0.02 -0.05 -0.00 -0.04 2.34 2.23 2oryA1 LEU 319 H -0.08 0.76 0.12 -0.55 8.37 8.62 2oryA1 LEU 319 HA -0.03 0.06 0.47 -0.75 4.35 4.10 2oryA1 LEU 319 HB2 -0.08 0.05 0.04 -0.04 1.64 1.60 2oryA1 LEU 319 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.60 2oryA1 LEU 319 HG -0.09 0.11 0.10 -0.04 1.64 1.73 2oryA1 LEU 319 HD13 -0.12 -0.06 -0.17 -0.04 0.93 0.54 2oryA1 LEU 319 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 2oryA1 MET 320 H -0.03 0.19 -0.68 -0.55 8.47 7.39 2oryA1 MET 320 HA 0.02 0.20 0.83 -0.75 4.52 4.82 2oryA1 MET 320 HB2 0.00 0.10 -0.01 -0.04 2.15 2.20 2oryA1 MET 320 HB3 0.05 -0.07 0.08 -0.04 2.03 2.05 2oryA1 MET 320 HG2 0.10 0.02 -0.10 -0.04 2.63 2.61 2oryA1 MET 320 HG3 0.09 -0.01 -0.21 -0.04 2.56 2.39 2oryA1 MET 320 HE3 0.40 0.02 -0.11 -0.04 2.10 2.36 2oryA1 GLY 321 H -0.03 0.34 -0.30 -0.55 8.43 7.90 2oryA1 GLY 321 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 2oryA1 GLY 321 HA3 -0.02 0.05 0.38 -0.51 4.01 3.91 2oryA1 MET 322 H -0.07 0.84 0.09 -0.55 8.47 8.78 2oryA1 MET 322 HA -0.05 0.22 0.95 -0.75 4.52 4.90 2oryA1 MET 322 HB2 -0.14 -0.01 0.05 -0.04 2.15 2.00 2oryA1 MET 322 HB3 -0.16 -0.08 0.09 -0.04 2.03 1.84 2oryA1 MET 322 HG2 -0.01 0.30 -0.39 -0.04 2.63 2.49 2oryA1 MET 322 HG3 -0.06 -0.05 -0.08 -0.04 2.56 2.33 2oryA1 MET 322 HE3 -0.13 -0.00 -0.06 -0.04 2.10 1.87 2oryA1 MET 323 H -0.08 0.19 0.00 -0.55 8.47 8.03 2oryA1 MET 323 HA -0.12 0.07 0.33 -0.75 4.52 4.04 2oryA1 MET 323 HB2 -0.06 -0.00 0.08 -0.04 2.15 2.13 2oryA1 MET 323 HB3 -0.06 0.03 -0.02 -0.04 2.03 1.93 2oryA1 MET 323 HG2 -0.07 0.05 0.02 -0.04 2.63 2.59 2oryA1 MET 323 HG3 -0.04 0.03 0.02 -0.04 2.56 2.53 2oryA1 MET 323 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 2oryA1 ASP 324 H -0.07 0.13 -0.27 -0.55 8.40 7.64 2oryA1 ASP 324 HA -0.09 0.13 0.52 -0.75 4.63 4.44 2oryA1 ASP 324 HB2 -0.05 0.04 -0.02 -0.04 2.71 2.64 2oryA1 ASP 324 HB3 -0.05 0.03 0.09 -0.04 2.70 2.73 2oryA1 ASP 325 H -0.14 0.33 -0.59 -0.55 8.40 7.46 2oryA1 ASP 325 HA -0.17 0.15 0.89 -0.75 4.63 4.74 2oryA1 ASP 325 HB2 -0.10 0.05 0.13 -0.04 2.71 2.75 2oryA1 ASP 325 HB3 -0.15 -0.04 0.06 -0.04 2.70 2.53 2oryA1 ILE 326 H -0.29 0.44 0.02 -0.55 8.25 7.87 2oryA1 ILE 326 HA -1.05 0.22 0.86 -0.75 4.18 3.46 2oryA1 ILE 326 HB -0.33 -0.02 0.09 -0.04 1.89 1.59 2oryA1 ILE 326 HG12 -0.34 0.08 -0.12 -0.04 1.49 1.07 2oryA1 ILE 326 HG13 -0.31 -0.05 -0.28 -0.04 1.21 0.53 2oryA1 ILE 326 HG23 -0.25 -0.02 -0.21 -0.04 0.93 0.41 2oryA1 ILE 326 HD13 -0.33 -0.01 -0.18 -0.04 0.88 0.32 2oryA1 PRO 327 HA -0.19 0.07 0.40 -0.51 4.44 4.22 2oryA1 PRO 327 HB2 -0.06 -0.11 0.13 -0.04 2.28 2.20 2oryA1 PRO 327 HB3 -0.25 0.11 0.05 -0.04 2.02 1.89 2oryA1 PRO 327 HG2 -0.20 -0.01 0.04 -0.04 2.03 1.81 2oryA1 PRO 327 HG3 -0.46 0.10 0.04 -0.04 2.03 1.67 2oryA1 PRO 327 HD2 -2.14 0.12 0.14 -0.04 3.68 1.75 2oryA1 PRO 327 HD3 -1.39 0.28 0.06 -0.04 3.65 2.57 2oryA1 LEU 328 H -0.09 0.51 0.35 -0.55 8.37 8.59 2oryA1 LEU 328 HA 0.21 0.08 0.28 -0.75 4.35 4.17 2oryA1 LEU 328 HB2 -0.00 -0.03 0.17 -0.04 1.64 1.74 2oryA1 LEU 328 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.60 2oryA1 LEU 328 HG -0.07 0.29 0.13 -0.04 1.64 1.96 2oryA1 LEU 328 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 2oryA1 LEU 328 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 2oryA1 THR 329 H 0.03 0.17 -0.05 -0.55 8.28 7.88 2oryA1 THR 329 HA 0.09 0.07 0.35 -0.75 4.39 4.15 2oryA1 THR 329 HB 0.04 0.05 -0.00 -0.04 4.32 4.37 2oryA1 THR 329 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 2oryA1 ASP 330 H 0.05 0.14 -0.48 -0.55 8.40 7.57 2oryA1 ASP 330 HA 0.12 0.07 0.48 -0.75 4.63 4.55 2oryA1 ASP 330 HB2 0.10 -0.06 0.04 -0.04 2.71 2.74 2oryA1 ASP 330 HB3 0.14 0.16 0.06 -0.04 2.70 3.02 2oryA1 ILE 331 H 0.04 0.37 -0.13 -0.55 8.25 7.98 2oryA1 ILE 331 HA -0.22 0.09 0.59 -0.75 4.18 3.89 2oryA1 ILE 331 HB -0.18 -0.03 0.08 -0.04 1.89 1.71 2oryA1 ILE 331 HG12 -0.75 -0.01 -0.10 -0.04 1.49 0.58 2oryA1 ILE 331 HG13 -0.08 0.21 -0.04 -0.04 1.21 1.26 2oryA1 ILE 331 HG23 -0.70 0.03 -0.28 -0.04 0.93 -0.07 2oryA1 ILE 331 HD13 0.15 0.02 -0.27 -0.04 0.88 0.73 2oryA1 PHE 332 H 0.21 0.72 0.12 -0.55 8.34 8.84 2oryA1 PHE 332 HA 0.01 0.16 0.69 -0.75 4.62 4.72 2oryA1 PHE 332 HB2 -0.02 0.07 -0.05 -0.04 3.15 3.11 2oryA1 PHE 332 HB3 -0.03 -0.19 -0.04 -0.04 3.06 2.76 2oryA1 PHE 332 HD2 -0.10 0.02 0.00 -0.04 7.28 7.17 2oryA1 PHE 332 HE2 -0.40 0.00 -0.04 -0.04 7.38 6.90 2oryA1 PHE 332 HZ -0.86 0.04 -0.03 -0.04 7.32 6.43 2oryA1 GLU 333 H 0.14 0.36 -0.27 -0.55 8.60 8.29 2oryA1 GLU 333 HA 0.09 0.26 0.38 -0.75 4.29 4.26 2oryA1 GLU 333 HB2 0.09 0.06 0.02 -0.04 2.09 2.22 2oryA1 GLU 333 HB3 0.06 -0.06 0.20 -0.04 1.99 2.15 2oryA1 GLU 333 HG2 0.10 0.08 -0.00 -0.04 2.34 2.48 2oryA1 GLU 333 HG3 0.14 0.09 -0.39 -0.04 2.34 2.13 2oryA1 ASP 334 H 0.06 0.18 0.22 -0.55 8.40 8.31 2oryA1 ASP 334 HA 0.05 0.14 0.41 -0.75 4.63 4.48 2oryA1 ASP 334 HB2 0.03 0.04 0.12 -0.04 2.71 2.87 2oryA1 ASP 334 HB3 0.03 -0.03 0.17 -0.04 2.70 2.84 2oryA1 ALA 335 H 0.12 0.83 -0.43 -0.55 8.40 8.37 2oryA1 ALA 335 HA 0.08 0.04 0.45 -0.75 4.34 4.16 2oryA1 ALA 335 HB3 0.20 -0.02 0.06 -0.04 1.41 1.61 2oryA1 ILE 336 H 0.09 0.44 -0.48 -0.55 8.25 7.76 2oryA1 ILE 336 HA -0.04 0.07 0.51 -0.75 4.18 3.96 2oryA1 ILE 336 HB 0.04 0.20 -0.08 -0.04 1.89 2.00 2oryA1 ILE 336 HG12 -0.26 -0.01 -0.14 -0.04 1.49 1.04 2oryA1 ILE 336 HG13 0.13 -0.04 -0.19 -0.04 1.21 1.07 2oryA1 ILE 336 HG23 -0.03 -0.05 0.01 -0.04 0.93 0.81 2oryA1 ILE 336 HD13 0.09 0.02 -0.26 -0.04 0.88 0.69 2oryA1 ALA 337 H 0.03 0.39 -0.93 -0.55 8.40 7.35 2oryA1 ALA 337 HA 0.02 0.05 0.30 -0.75 4.34 3.97 2oryA1 ALA 337 HB3 0.02 -0.00 0.06 -0.04 1.41 1.44 2oryA1 GLY 338 H 0.01 0.03 0.01 -0.55 8.43 7.93 2oryA1 GLY 338 HA2 0.01 0.28 0.89 -0.51 4.01 4.68 2oryA1 GLY 338 HA3 -0.00 -0.02 0.29 -0.51 4.01 3.76 2oryA1 LEU 339 H 0.02 0.20 -0.20 -0.55 8.37 7.83 2oryA1 LEU 339 HA 0.03 -0.01 0.34 -0.75 4.35 3.96 2oryA1 LEU 339 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 2oryA1 LEU 339 HB3 0.17 -0.03 -0.03 -0.04 1.64 1.71 2oryA1 LEU 339 HG 0.01 -0.02 -0.05 -0.04 1.64 1.53 2oryA1 LEU 339 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2oryA1 LEU 339 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 2oryA1 LEU 340 H 0.04 0.24 -0.30 -0.55 8.37 7.81 2oryA1 LEU 340 HA 0.10 0.08 0.23 -0.75 4.35 4.00 2oryA1 LEU 340 HB2 0.03 -0.04 -0.00 -0.04 1.64 1.58 2oryA1 LEU 340 HB3 0.02 0.07 -0.01 -0.04 1.64 1.68 2oryA1 LEU 340 HG 0.03 0.00 0.00 -0.04 1.64 1.64 2oryA1 LEU 340 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 2oryA1 LEU 340 HD23 0.01 0.01 0.00 -0.04 0.89 0.87