============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 1 0.900 16.183 -1.894 38.500 -99.200 -91.000 PHE 2 1.000 20.991 -1.897 35.799 -99.200 -91.000 TRP 14 1.040 43.106 7.671 48.001 -99.200 -91.000 TRP6 14 1.020 42.235 6.514 46.128 -99.200 -91.000 HIS 16 0.900 36.273 2.714 55.383 -99.200 -91.000 PHE 28 1.000 21.311 10.636 47.238 -99.200 -91.000 TYR 29 0.840 22.028 6.530 40.490 -99.200 -91.000 HIS 51 0.900 38.630 -15.958 36.459 -99.200 -91.000 TYR 52 0.840 32.090 -13.676 44.529 -99.200 -91.000 PHE 53 1.000 33.236 -8.580 42.511 -99.200 -91.000 TYR 79 0.840 35.574 -3.847 26.502 -99.200 -91.000 TYR 97 0.840 40.045 1.503 29.323 -99.200 -91.000 TYR 100 0.840 41.805 6.387 34.354 -99.200 -91.000 TYR 106 0.840 54.029 12.635 32.300 -99.200 -91.000 TYR 115 0.840 55.819 22.366 47.202 -99.200 -91.000 HIS 142 0.900 60.831 7.569 38.062 -99.200 -91.000 PHE 145 1.000 61.064 13.653 40.958 -99.200 -91.000 PHE 152 1.000 63.738 23.588 37.691 -99.200 -91.000 TRP 165 1.040 51.109 1.562 45.588 -99.200 -91.000 TRP6 165 1.020 51.342 3.797 44.820 -99.200 -91.000 HIS 181 0.900 72.808 8.309 48.376 -99.200 -91.000 TYR 188 0.840 57.628 12.055 43.862 -99.200 -91.000 HIS 190 0.900 55.975 7.267 43.249 -99.200 -91.000 TYR 199 0.840 59.157 13.876 60.145 -99.200 -91.000 PHE 213 1.000 60.933 13.998 55.322 -99.200 -91.000 PHE 238 1.000 51.543 18.348 44.380 -99.200 -91.000 TYR 240 0.840 45.306 9.269 42.718 -99.200 -91.000 TYR 260 0.840 30.143 5.313 28.272 -99.200 -91.000 HIS 277 0.900 42.853 28.112 59.595 -99.200 -91.000 HIS 285 0.900 29.803 23.069 56.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7xB1 HIS 32 HA -0.15 -0.09 0.24 -0.75 4.63 3.88 2x7xB1 HIS 32 HB2 -0.03 -0.11 0.10 -0.04 3.26 3.18 2x7xB1 HIS 32 HB3 0.00 0.15 0.13 -0.04 3.20 3.44 2x7xB1 HIS 32 HD2 -0.02 -0.07 -0.03 -0.04 6.97 6.80 2x7xB1 HIS 32 HE1 -0.14 -0.00 -0.04 -0.04 7.75 7.52 2x7xB1 PHE 33 H 0.20 0.55 0.25 -0.55 8.34 8.79 2x7xB1 PHE 33 HA 0.06 0.12 0.60 -0.75 4.62 4.65 2x7xB1 PHE 33 HB2 0.01 -0.03 -0.00 -0.04 3.15 3.10 2x7xB1 PHE 33 HB3 -0.01 -0.08 -0.08 -0.04 3.06 2.85 2x7xB1 PHE 33 HD2 0.01 -0.06 0.00 -0.04 7.28 7.19 2x7xB1 PHE 33 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.37 2x7xB1 PHE 33 HZ 0.04 0.11 0.00 -0.04 7.32 7.43 2x7xB1 ARG 34 H 0.20 0.19 0.19 -0.55 8.46 8.49 2x7xB1 ARG 34 HA 0.07 0.28 1.13 -0.75 4.34 5.07 2x7xB1 ARG 34 HB2 0.07 0.04 0.19 -0.04 1.90 2.16 2x7xB1 ARG 34 HB3 0.06 -0.04 -0.01 -0.04 1.80 1.77 2x7xB1 ILE 35 H 0.00 0.81 0.37 -0.55 8.25 8.88 2x7xB1 ILE 35 HA -0.09 0.24 1.11 -0.75 4.18 4.68 2x7xB1 ILE 35 HB -0.08 -0.06 0.07 -0.04 1.89 1.77 2x7xB1 ILE 35 HG12 -0.11 0.07 -0.25 -0.04 1.49 1.15 2x7xB1 ILE 35 HG13 -0.06 0.03 -0.25 -0.04 1.21 0.89 2x7xB1 ILE 35 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.54 2x7xB1 ILE 35 HD13 -0.18 -0.01 -0.16 -0.04 0.88 0.50 2x7xB1 GLY 36 H -0.25 0.55 0.35 -0.55 8.43 8.53 2x7xB1 GLY 36 HA2 -0.54 0.23 1.04 -0.51 4.01 4.22 2x7xB1 GLY 36 HA3 -1.28 0.01 0.39 -0.51 4.01 2.62 2x7xB1 VAL 37 H -0.36 0.72 0.40 -0.55 8.24 8.46 2x7xB1 VAL 37 HA -0.19 0.28 1.09 -0.75 4.13 4.55 2x7xB1 VAL 37 HB -0.04 -0.06 0.21 -0.04 2.12 2.19 2x7xB1 VAL 37 HG13 -0.03 -0.04 -0.17 -0.04 0.97 0.70 2x7xB1 VAL 37 HG23 -0.11 0.02 -0.17 -0.04 0.95 0.65 2x7xB1 ALA 38 H -0.03 0.88 0.34 -0.55 8.40 9.05 2x7xB1 ALA 38 HA 0.26 0.17 0.87 -0.75 4.34 4.88 2x7xB1 ALA 38 HB3 0.22 -0.00 0.05 -0.04 1.41 1.64 2x7xB1 GLN 39 H 0.09 0.66 0.25 -0.55 8.47 8.92 2x7xB1 GLN 39 HA 0.06 -0.04 0.59 -0.75 4.36 4.21 2x7xB1 GLN 39 HB2 0.07 0.19 0.20 -0.04 2.15 2.56 2x7xB1 GLN 39 HB3 0.07 -0.07 0.12 -0.04 2.02 2.11 2x7xB1 GLN 39 HG2 0.04 0.04 -0.07 -0.04 2.40 2.37 2x7xB1 GLN 39 HG3 0.05 0.01 -0.02 -0.04 2.39 2.38 2x7xB1 GLN 39 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.93 2x7xB1 GLN 39 HE22 0.01 0.05 -0.04 -0.04 7.69 7.67 2x7xB1 CYS 40 H 0.04 0.16 0.32 -0.55 8.50 8.48 2x7xB1 CYS 40 HA 0.05 0.08 0.60 -0.75 4.58 4.55 2x7xB1 CYS 40 HB2 0.04 -0.12 0.13 -0.04 2.97 2.98 2x7xB1 CYS 40 HB3 0.03 0.50 0.25 -0.04 2.97 3.71 2x7xB1 SER 41 H 0.04 0.15 0.02 -0.55 8.46 8.12 2x7xB1 SER 41 HA 0.03 0.12 0.87 -0.75 4.49 4.76 2x7xB1 SER 41 HB2 -0.01 -0.05 -0.03 -0.04 3.95 3.81 2x7xB1 SER 41 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 2x7xB1 ASP 42 H 0.04 0.30 0.16 -0.55 8.40 8.36 2x7xB1 ASP 42 HA 0.08 0.09 0.56 -0.75 4.63 4.61 2x7xB1 ASP 42 HB2 0.05 0.03 -0.00 -0.04 2.71 2.74 2x7xB1 ASP 42 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 2x7xB1 ASP 43 H 0.10 0.30 0.21 -0.55 8.40 8.46 2x7xB1 ASP 43 HA 0.05 0.24 0.46 -0.75 4.63 4.63 2x7xB1 ASP 43 HB2 0.08 -0.08 0.22 -0.04 2.71 2.89 2x7xB1 ASP 43 HB3 0.06 0.29 0.12 -0.04 2.70 3.12 2x7xB1 SER 44 H 0.08 0.25 0.16 -0.55 8.46 8.41 2x7xB1 SER 44 HA 0.09 0.15 0.35 -0.75 4.49 4.32 2x7xB1 SER 44 HB2 0.06 0.11 0.08 -0.04 3.95 4.16 2x7xB1 SER 44 HB3 0.05 0.08 0.12 -0.04 3.93 4.14 2x7xB1 TRP 45 H 0.27 0.02 -0.21 -0.55 7.97 7.51 2x7xB1 TRP 45 HA 0.01 0.17 0.58 -0.75 4.62 4.63 2x7xB1 TRP 45 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 2x7xB1 TRP 45 HB3 -0.02 -0.06 0.07 -0.04 3.23 3.17 2x7xB1 TRP 45 HD1 0.04 -0.08 0.05 -0.04 7.22 7.19 2x7xB1 TRP 45 HE1 0.10 0.45 0.09 -0.04 10.20 10.80 2x7xB1 TRP 45 HE3 -0.04 -0.07 -0.31 -0.04 7.59 7.13 2x7xB1 TRP 45 HZ2 -0.45 0.19 -0.25 -0.04 7.44 6.89 2x7xB1 TRP 45 HZ3 -0.06 0.01 -0.06 -0.04 7.13 6.98 2x7xB1 TRP 45 HH2 -0.16 0.07 -0.04 -0.04 7.19 7.01 2x7xB1 ARG 46 H 0.35 0.01 -0.12 -0.55 8.46 8.14 2x7xB1 ARG 46 HA 0.21 0.09 0.41 -0.75 4.34 4.30 2x7xB1 ARG 46 HB2 0.15 -0.15 0.10 -0.04 1.90 1.95 2x7xB1 ARG 46 HB3 0.12 0.14 0.02 -0.04 1.80 2.05 2x7xB1 ARG 46 HG2 0.25 -0.10 -0.04 -0.04 1.67 1.74 2x7xB1 ARG 46 HG3 0.11 -0.04 -0.37 -0.04 1.67 1.33 2x7xB1 ARG 46 HD2 0.13 -0.00 0.05 -0.04 3.22 3.35 2x7xB1 ARG 46 HD3 0.33 0.05 0.02 -0.04 3.22 3.59 2x7xB1 HIS 47 H 0.17 0.60 -0.10 -0.55 8.41 8.53 2x7xB1 HIS 47 HA -0.01 0.06 0.38 -0.75 4.63 4.29 2x7xB1 HIS 47 HB2 0.01 -0.00 0.05 -0.04 3.26 3.29 2x7xB1 HIS 47 HB3 0.00 0.02 0.07 -0.04 3.20 3.24 2x7xB1 HIS 47 HD2 -0.02 0.01 -0.13 -0.04 6.97 6.78 2x7xB1 HIS 47 HE1 -0.00 0.06 -0.02 -0.04 7.75 7.75 2x7xB1 LYS 48 H -0.03 0.35 -0.29 -0.55 8.42 7.89 2x7xB1 LYS 48 HA -0.16 0.07 0.47 -0.75 4.32 3.95 2x7xB1 LYS 48 HB2 -0.10 0.10 0.19 -0.04 1.87 2.02 2x7xB1 LYS 48 HB3 -0.32 0.07 0.22 -0.04 1.79 1.72 2x7xB1 LYS 48 HG2 -0.26 -0.11 -0.14 -0.04 1.46 0.90 2x7xB1 LYS 48 HG3 -0.15 0.02 0.06 -0.04 1.46 1.35 2x7xB1 LYS 48 HD2 -0.09 0.06 0.05 -0.04 1.69 1.67 2x7xB1 LYS 48 HD3 -0.20 -0.04 0.06 -0.04 1.68 1.46 2x7xB1 LYS 48 HE2 -0.11 0.03 0.01 -0.04 2.99 2.89 2x7xB1 LYS 48 HE3 -0.08 0.03 0.04 -0.04 2.99 2.94 2x7xB1 MET 49 H -0.38 0.44 -0.05 -0.55 8.47 7.93 2x7xB1 MET 49 HA -0.29 -0.14 0.48 -0.75 4.52 3.81 2x7xB1 MET 49 HB2 -0.66 -0.05 0.11 -0.04 2.15 1.51 2x7xB1 MET 49 HB3 -0.28 0.10 0.15 -0.04 2.03 1.96 2x7xB1 MET 49 HG2 -0.17 0.01 -0.24 -0.04 2.63 2.20 2x7xB1 MET 49 HG3 -0.25 0.02 -0.06 -0.04 2.56 2.23 2x7xB1 MET 49 HE3 -0.16 0.01 -0.01 -0.04 2.10 1.90 2x7xB1 ASN 50 H -0.14 0.76 -0.01 -0.55 8.53 8.59 2x7xB1 ASN 50 HA -0.09 0.02 0.41 -0.75 4.76 4.34 2x7xB1 ASN 50 HB2 -0.15 0.05 0.15 -0.04 2.88 2.89 2x7xB1 ASN 50 HB3 -0.08 0.02 -0.00 -0.04 2.79 2.69 2x7xB1 ASN 50 HD21 0.05 -0.05 -0.11 -0.04 7.03 6.87 2x7xB1 ASN 50 HD22 0.04 -0.01 -0.11 -0.04 7.74 7.62 2x7xB1 ASP 51 H -0.28 0.66 -0.12 -0.55 8.40 8.11 2x7xB1 ASP 51 HA -0.15 0.06 0.49 -0.75 4.63 4.28 2x7xB1 ASP 51 HB2 -0.23 0.07 0.19 -0.04 2.71 2.71 2x7xB1 ASP 51 HB3 -0.13 -0.03 0.01 -0.04 2.70 2.51 2x7xB1 GLU 52 H -0.16 0.50 -0.08 -0.55 8.60 8.31 2x7xB1 GLU 52 HA -0.08 0.07 0.41 -0.75 4.29 3.93 2x7xB1 GLU 52 HB2 -0.16 0.07 0.20 -0.04 2.09 2.15 2x7xB1 GLU 52 HB3 -0.12 -0.19 0.00 -0.04 1.99 1.64 2x7xB1 GLU 52 HG2 -0.11 0.04 0.04 -0.04 2.34 2.26 2x7xB1 GLU 52 HG3 -0.15 0.24 0.10 -0.04 2.34 2.49 2x7xB1 ILE 53 H -0.11 0.57 -0.16 -0.55 8.25 8.01 2x7xB1 ILE 53 HA -0.07 0.09 0.35 -0.75 4.18 3.79 2x7xB1 ILE 53 HB -0.08 0.13 0.10 -0.04 1.89 2.00 2x7xB1 ILE 53 HG12 -0.10 0.06 0.02 -0.04 1.49 1.43 2x7xB1 ILE 53 HG13 -0.11 -0.03 0.06 -0.04 1.21 1.08 2x7xB1 ILE 53 HG23 -0.07 0.00 -0.19 -0.04 0.93 0.63 2x7xB1 ILE 53 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.61 2x7xB1 LEU 54 H -0.06 0.41 -0.19 -0.55 8.37 7.99 2x7xB1 LEU 54 HA -0.01 0.08 0.43 -0.75 4.35 4.10 2x7xB1 LEU 54 HB2 -0.04 0.06 0.18 -0.04 1.64 1.80 2x7xB1 LEU 54 HB3 -0.01 0.01 0.05 -0.04 1.64 1.64 2x7xB1 LEU 54 HG -0.04 0.16 0.09 -0.04 1.64 1.80 2x7xB1 LEU 54 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2x7xB1 LEU 54 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 2x7xB1 ARG 55 H -0.02 0.51 -0.10 -0.55 8.46 8.29 2x7xB1 ARG 55 HA 0.04 0.06 0.38 -0.75 4.34 4.07 2x7xB1 ARG 55 HB2 -0.01 0.09 0.13 -0.04 1.90 2.07 2x7xB1 ARG 55 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 2x7xB1 ARG 55 HG2 0.11 0.01 -0.08 -0.04 1.67 1.67 2x7xB1 ARG 55 HG3 0.05 0.02 0.03 -0.04 1.67 1.73 2x7xB1 ARG 55 HD2 0.03 0.00 -0.02 -0.04 3.22 3.18 2x7xB1 ARG 55 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2x7xB1 GLU 56 H 0.02 0.41 -0.33 -0.55 8.60 8.15 2x7xB1 GLU 56 HA 0.11 0.03 0.43 -0.75 4.29 4.11 2x7xB1 GLU 56 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 2x7xB1 GLU 56 HB3 0.01 0.10 0.04 -0.04 1.99 2.10 2x7xB1 GLU 56 HG2 -0.00 0.06 0.12 -0.04 2.34 2.47 2x7xB1 GLU 56 HG3 0.15 0.04 -0.04 -0.04 2.34 2.45 2x7xB1 ALA 57 H 0.08 0.31 -0.45 -0.55 8.40 7.79 2x7xB1 ALA 57 HA 0.17 0.03 0.44 -0.75 4.34 4.23 2x7xB1 ALA 57 HB3 0.03 0.06 0.08 -0.04 1.41 1.54 2x7xB1 MET 58 H 0.10 0.30 -0.15 -0.55 8.47 8.18 2x7xB1 MET 58 HA 0.00 0.04 0.46 -0.75 4.52 4.28 2x7xB1 MET 58 HB2 0.04 0.11 0.18 -0.04 2.15 2.44 2x7xB1 MET 58 HB3 -0.13 -0.01 -0.03 -0.04 2.03 1.82 2x7xB1 MET 58 HG2 -0.07 -0.04 0.05 -0.04 2.63 2.53 2x7xB1 MET 58 HG3 -0.06 0.01 0.12 -0.04 2.56 2.59 2x7xB1 MET 58 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.02 2x7xB1 PHE 59 H 0.32 0.22 -0.70 -0.55 8.34 7.63 2x7xB1 PHE 59 HA -0.08 0.07 0.53 -0.75 4.62 4.38 2x7xB1 PHE 59 HB2 -0.05 0.25 0.07 -0.04 3.15 3.37 2x7xB1 PHE 59 HB3 -0.27 -0.06 0.05 -0.04 3.06 2.73 2x7xB1 PHE 59 HD2 -0.07 0.08 0.02 -0.04 7.28 7.27 2x7xB1 PHE 59 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.23 2x7xB1 PHE 59 HZ -0.04 -0.04 -0.03 -0.04 7.32 7.17 2x7xB1 TYR 60 H 0.25 0.56 -0.16 -0.55 8.29 8.38 2x7xB1 TYR 60 HA 0.02 0.11 0.90 -0.75 4.56 4.84 2x7xB1 TYR 60 HB2 0.01 0.05 0.10 -0.04 3.06 3.17 2x7xB1 TYR 60 HB3 -0.01 0.02 -0.02 -0.04 2.98 2.93 2x7xB1 TYR 60 HD2 0.02 0.08 -0.01 -0.04 7.15 7.20 2x7xB1 TYR 60 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.69 2x7xB1 ASN 61 H 0.04 0.13 0.10 -0.55 8.53 8.25 2x7xB1 ASN 61 HA 0.01 0.16 0.82 -0.75 4.76 4.99 2x7xB1 ASN 61 HB2 -0.01 0.00 0.08 -0.04 2.88 2.90 2x7xB1 ASN 61 HB3 -0.04 0.01 0.10 -0.04 2.79 2.81 2x7xB1 ASN 61 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.98 2x7xB1 ASN 61 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 2x7xB1 GLY 62 H 0.02 0.20 0.21 -0.55 8.43 8.31 2x7xB1 GLY 62 HA2 0.05 0.00 0.29 -0.51 4.01 3.85 2x7xB1 GLY 62 HA3 0.06 0.08 0.34 -0.51 4.01 3.99 2x7xB1 VAL 63 H 0.06 0.22 -0.29 -0.55 8.24 7.68 2x7xB1 VAL 63 HA 0.11 0.21 0.85 -0.75 4.13 4.55 2x7xB1 VAL 63 HB 0.07 0.09 0.05 -0.04 2.12 2.29 2x7xB1 VAL 63 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.63 2x7xB1 VAL 63 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 2x7xB1 SER 64 H 0.08 0.79 0.39 -0.55 8.46 9.18 2x7xB1 SER 64 HA 0.04 0.10 0.92 -0.75 4.49 4.80 2x7xB1 SER 64 HB2 0.05 0.05 -0.02 -0.04 3.95 3.99 2x7xB1 SER 64 HB3 0.06 0.03 0.20 -0.04 3.93 4.18 2x7xB1 VAL 65 H 0.02 0.21 0.15 -0.55 8.24 8.08 2x7xB1 VAL 65 HA -0.01 0.33 1.10 -0.75 4.13 4.80 2x7xB1 VAL 65 HB -0.01 -0.04 0.05 -0.04 2.12 2.09 2x7xB1 VAL 65 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 2x7xB1 VAL 65 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.66 2x7xB1 GLU 66 H 0.01 0.71 0.35 -0.55 8.60 9.12 2x7xB1 GLU 66 HA 0.10 0.11 0.88 -0.75 4.29 4.63 2x7xB1 GLU 66 HB2 0.16 0.05 -0.02 -0.04 2.09 2.24 2x7xB1 GLU 66 HB3 0.33 -0.04 0.16 -0.04 1.99 2.40 2x7xB1 GLU 66 HG2 0.25 -0.03 -0.09 -0.04 2.34 2.43 2x7xB1 GLU 66 HG3 0.15 0.02 0.03 -0.04 2.34 2.51 2x7xB1 ILE 67 H 0.09 0.22 0.16 -0.55 8.25 8.18 2x7xB1 ILE 67 HA 0.10 0.21 1.10 -0.75 4.18 4.84 2x7xB1 ILE 67 HB 0.04 -0.01 0.10 -0.04 1.89 1.98 2x7xB1 ILE 67 HG12 -0.01 0.03 -0.17 -0.04 1.49 1.29 2x7xB1 ILE 67 HG13 0.01 0.03 -0.26 -0.04 1.21 0.95 2x7xB1 ILE 67 HG23 0.04 -0.03 -0.11 -0.04 0.93 0.78 2x7xB1 ILE 67 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2x7xB1 ARG 68 H 0.24 0.75 0.43 -0.55 8.46 9.33 2x7xB1 ARG 68 HA 0.06 0.17 0.98 -0.75 4.34 4.80 2x7xB1 ARG 68 HB2 0.21 0.02 0.08 -0.04 1.90 2.17 2x7xB1 ARG 68 HB3 0.00 0.02 -0.03 -0.04 1.80 1.75 2x7xB1 ARG 68 HG2 -0.09 0.02 0.01 -0.04 1.67 1.57 2x7xB1 ARG 68 HG3 0.05 -0.00 -0.27 -0.04 1.67 1.41 2x7xB1 ARG 68 HD2 -0.69 0.02 -0.05 -0.04 3.22 2.47 2x7xB1 ARG 68 HD3 -0.31 -0.03 -0.03 -0.04 3.22 2.80 2x7xB1 SER 69 H 0.03 0.21 0.15 -0.55 8.46 8.31 2x7xB1 SER 69 HA 0.06 0.27 0.88 -0.75 4.49 4.94 2x7xB1 SER 69 HB2 0.05 0.05 -0.06 -0.04 3.95 3.95 2x7xB1 SER 69 HB3 0.03 0.05 0.06 -0.04 3.93 4.03 2x7xB1 ALA 70 H 0.05 0.45 0.06 -0.55 8.40 8.41 2x7xB1 ALA 70 HA 0.02 0.18 0.53 -0.75 4.34 4.32 2x7xB1 ALA 70 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 2x7xB1 GLY 71 H 0.03 0.02 -0.27 -0.55 8.43 7.67 2x7xB1 GLY 71 HA2 0.03 -0.06 0.30 -0.51 4.01 3.77 2x7xB1 GLY 71 HA3 0.02 0.12 0.39 -0.51 4.01 4.04 2x7xB1 ASP 72 H 0.04 0.54 0.03 -0.55 8.40 8.46 2x7xB1 ASP 72 HA 0.06 -0.01 0.27 -0.75 4.63 4.20 2x7xB1 ASP 72 HB2 0.05 0.20 0.14 -0.04 2.71 3.06 2x7xB1 ASP 72 HB3 0.09 -0.06 0.19 -0.04 2.70 2.88 2x7xB1 ASP 73 H 0.04 0.27 -0.27 -0.55 8.40 7.89 2x7xB1 ASP 73 HA 0.03 0.15 0.94 -0.75 4.63 4.99 2x7xB1 ASP 73 HB2 0.02 0.18 -0.05 -0.04 2.71 2.82 2x7xB1 ASP 73 HB3 0.02 0.14 0.15 -0.04 2.70 2.97 2x7xB1 ASN 74 H 0.03 0.23 0.14 -0.55 8.53 8.38 2x7xB1 ASN 74 HA 0.04 0.06 0.45 -0.75 4.76 4.55 2x7xB1 ASN 74 HB2 0.03 0.04 0.12 -0.04 2.88 3.02 2x7xB1 ASN 74 HB3 0.04 0.08 -0.00 -0.04 2.79 2.86 2x7xB1 ASN 74 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.01 2x7xB1 ASN 74 HD22 0.03 0.07 0.04 -0.04 7.74 7.84 2x7xB1 SER 75 H 0.03 0.11 -0.03 -0.55 8.46 8.02 2x7xB1 SER 75 HA 0.04 0.12 0.49 -0.75 4.49 4.38 2x7xB1 SER 75 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 2x7xB1 SER 75 HB3 0.01 0.09 -0.00 -0.04 3.93 4.00 2x7xB1 LYS 76 H 0.02 0.07 -0.16 -0.55 8.42 7.80 2x7xB1 LYS 76 HA 0.01 0.08 0.47 -0.75 4.32 4.12 2x7xB1 LYS 76 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 2x7xB1 LYS 76 HB3 0.02 0.12 0.18 -0.04 1.79 2.06 2x7xB1 LYS 76 HG2 0.00 0.09 0.02 -0.04 1.46 1.54 2x7xB1 LYS 76 HG3 0.00 -0.05 -0.13 -0.04 1.46 1.24 2x7xB1 LYS 76 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 2x7xB1 LYS 76 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.64 2x7xB1 LYS 76 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.90 2x7xB1 LYS 76 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 2x7xB1 GLN 77 H 0.04 0.41 -0.22 -0.55 8.47 8.16 2x7xB1 GLN 77 HA 0.06 0.04 0.38 -0.75 4.36 4.08 2x7xB1 GLN 77 HB2 0.05 0.01 0.12 -0.04 2.15 2.28 2x7xB1 GLN 77 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 2x7xB1 GLN 77 HG2 0.08 0.03 -0.09 -0.04 2.40 2.37 2x7xB1 GLN 77 HG3 0.08 0.04 -0.06 -0.04 2.39 2.40 2x7xB1 GLN 77 HE21 0.05 0.32 -0.04 -0.04 6.97 7.26 2x7xB1 GLN 77 HE22 0.07 0.20 -0.33 -0.04 7.69 7.59 2x7xB1 ALA 78 H 0.07 0.58 -0.04 -0.55 8.40 8.46 2x7xB1 ALA 78 HA 0.12 -0.01 0.54 -0.75 4.34 4.24 2x7xB1 ALA 78 HB3 0.12 0.03 0.16 -0.04 1.41 1.68 2x7xB1 GLU 79 H 0.07 0.62 -0.05 -0.55 8.60 8.69 2x7xB1 GLU 79 HA 0.09 0.00 0.36 -0.75 4.29 3.99 2x7xB1 GLU 79 HB2 0.01 0.21 0.21 -0.04 2.09 2.48 2x7xB1 GLU 79 HB3 -0.01 -0.02 -0.09 -0.04 1.99 1.83 2x7xB1 GLU 79 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 2x7xB1 GLU 79 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 2x7xB1 ASP 80 H 0.03 0.50 -0.16 -0.55 8.40 8.23 2x7xB1 ASP 80 HA -0.18 0.03 0.39 -0.75 4.63 4.11 2x7xB1 ASP 80 HB2 0.08 0.08 0.09 -0.04 2.71 2.92 2x7xB1 ASP 80 HB3 0.02 -0.04 -0.06 -0.04 2.70 2.58 2x7xB1 VAL 81 H 0.12 0.51 -0.15 -0.55 8.24 8.18 2x7xB1 VAL 81 HA 0.34 0.02 0.38 -0.75 4.13 4.11 2x7xB1 VAL 81 HB 0.04 0.09 0.17 -0.04 2.12 2.38 2x7xB1 VAL 81 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 2x7xB1 VAL 81 HG23 0.12 0.02 0.00 -0.04 0.95 1.05 2x7xB1 HIS 82 H 0.16 0.57 -0.02 -0.55 8.41 8.58 2x7xB1 HIS 82 HA 0.06 0.02 0.42 -0.75 4.63 4.37 2x7xB1 HIS 82 HB2 0.05 0.09 0.15 -0.04 3.26 3.50 2x7xB1 HIS 82 HB3 0.04 -0.02 -0.04 -0.04 3.20 3.15 2x7xB1 HIS 82 HD2 0.04 0.05 -0.14 -0.04 6.97 6.87 2x7xB1 HIS 82 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 2x7xB1 TYR 83 H 0.17 0.59 -0.26 -0.55 8.29 8.25 2x7xB1 TYR 83 HA -0.01 0.01 0.51 -0.75 4.56 4.31 2x7xB1 TYR 83 HB2 -0.10 -0.04 0.08 -0.04 3.06 2.95 2x7xB1 TYR 83 HB3 -0.27 0.11 0.20 -0.04 2.98 2.98 2x7xB1 TYR 83 HD2 -0.53 0.03 -0.07 -0.04 7.15 6.54 2x7xB1 TYR 83 HE2 -0.10 -0.01 -0.07 -0.04 6.85 6.63 2x7xB1 PHE 84 H 0.08 0.56 -0.03 -0.55 8.34 8.40 2x7xB1 PHE 84 HA -0.05 -0.01 0.29 -0.75 4.62 4.10 2x7xB1 PHE 84 HB2 0.07 0.11 0.16 -0.04 3.15 3.45 2x7xB1 PHE 84 HB3 0.04 -0.02 -0.01 -0.04 3.06 3.03 2x7xB1 PHE 84 HD2 0.11 -0.00 -0.12 -0.04 7.28 7.22 2x7xB1 PHE 84 HE2 0.12 -0.05 -0.20 -0.04 7.38 7.21 2x7xB1 PHE 84 HZ 0.06 -0.05 -0.13 -0.04 7.32 7.17 2x7xB1 MET 85 H 0.13 0.61 -0.18 -0.55 8.47 8.49 2x7xB1 MET 85 HA 0.06 0.07 0.51 -0.75 4.52 4.39 2x7xB1 MET 85 HB2 0.04 0.04 0.16 -0.04 2.15 2.34 2x7xB1 MET 85 HB3 0.03 -0.01 -0.02 -0.04 2.03 1.99 2x7xB1 MET 85 HG2 0.02 0.05 0.01 -0.04 2.63 2.67 2x7xB1 MET 85 HG3 0.05 0.01 -0.02 -0.04 2.56 2.55 2x7xB1 MET 85 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.95 2x7xB1 ASP 86 H 0.00 0.48 -0.14 -0.55 8.40 8.20 2x7xB1 ASP 86 HA -0.00 0.00 0.33 -0.75 4.63 4.21 2x7xB1 ASP 86 HB2 -0.09 0.11 0.23 -0.04 2.71 2.92 2x7xB1 ASP 86 HB3 -0.05 -0.07 0.02 -0.04 2.70 2.56 2x7xB1 GLU 87 H -0.16 0.41 -0.19 -0.55 8.60 8.11 2x7xB1 GLU 87 HA -0.08 0.09 0.58 -0.75 4.29 4.12 2x7xB1 GLU 87 HB2 -0.09 -0.03 0.10 -0.04 2.09 2.03 2x7xB1 GLU 87 HB3 -0.30 -0.07 0.03 -0.04 1.99 1.61 2x7xB1 GLU 87 HG2 -0.33 0.14 -0.01 -0.04 2.34 2.09 2x7xB1 GLU 87 HG3 -0.01 0.06 -0.18 -0.04 2.34 2.17 2x7xB1 GLY 88 H -0.01 0.34 -0.67 -0.55 8.43 7.54 2x7xB1 GLY 88 HA2 0.02 0.11 0.31 -0.51 4.01 3.94 2x7xB1 GLY 88 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 2x7xB1 VAL 89 H 0.05 0.34 0.01 -0.55 8.24 8.09 2x7xB1 VAL 89 HA 0.05 0.02 0.50 -0.75 4.13 3.94 2x7xB1 VAL 89 HB -0.02 0.02 0.10 -0.04 2.12 2.18 2x7xB1 VAL 89 HG13 0.11 0.00 -0.05 -0.04 0.97 0.99 2x7xB1 VAL 89 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 2x7xB1 ASP 90 H 0.06 0.42 0.42 -0.55 8.40 8.76 2x7xB1 ASP 90 HA 0.07 0.16 0.67 -0.75 4.63 4.78 2x7xB1 ASP 90 HB2 0.16 -0.04 0.16 -0.04 2.71 2.95 2x7xB1 ASP 90 HB3 0.20 0.02 0.17 -0.04 2.70 3.05 2x7xB1 LEU 91 H -0.03 0.22 0.07 -0.55 8.37 8.08 2x7xB1 LEU 91 HA -0.04 0.26 0.61 -0.75 4.35 4.43 2x7xB1 LEU 91 HB2 -0.13 0.16 -0.18 -0.04 1.64 1.45 2x7xB1 LEU 91 HB3 -0.13 -0.13 -0.07 -0.04 1.64 1.27 2x7xB1 LEU 91 HG -0.09 0.15 -0.05 -0.04 1.64 1.61 2x7xB1 LEU 91 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.64 2x7xB1 LEU 91 HD23 -0.13 -0.06 -0.38 -0.04 0.89 0.28 2x7xB1 LEU 92 H -0.04 0.70 0.26 -0.55 8.37 8.74 2x7xB1 LEU 92 HA -0.17 0.29 1.16 -0.75 4.35 4.88 2x7xB1 LEU 92 HB2 -0.01 0.11 0.08 -0.04 1.64 1.78 2x7xB1 LEU 92 HB3 -0.03 -0.12 -0.07 -0.04 1.64 1.38 2x7xB1 LEU 92 HG -0.03 0.06 -0.15 -0.04 1.64 1.48 2x7xB1 LEU 92 HD13 0.06 0.01 -0.08 -0.04 0.93 0.87 2x7xB1 LEU 92 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 2x7xB1 ILE 93 H -0.17 0.61 0.31 -0.55 8.25 8.45 2x7xB1 ILE 93 HA -0.08 0.25 1.02 -0.75 4.18 4.61 2x7xB1 ILE 93 HB -0.12 -0.06 0.14 -0.04 1.89 1.82 2x7xB1 ILE 93 HG12 -0.10 0.05 -0.06 -0.04 1.49 1.33 2x7xB1 ILE 93 HG13 -0.12 0.02 -0.20 -0.04 1.21 0.87 2x7xB1 ILE 93 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.63 2x7xB1 ILE 93 HD13 -0.11 -0.01 -0.15 -0.04 0.88 0.57 2x7xB1 ILE 94 H -0.04 0.81 0.35 -0.55 8.25 8.82 2x7xB1 ILE 94 HA 0.01 0.13 0.96 -0.75 4.18 4.52 2x7xB1 ILE 94 HB -0.00 0.03 0.02 -0.04 1.89 1.90 2x7xB1 ILE 94 HG12 0.06 -0.01 -0.07 -0.04 1.49 1.42 2x7xB1 ILE 94 HG13 -0.01 -0.03 -0.82 -0.04 1.21 0.30 2x7xB1 ILE 94 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 2x7xB1 ILE 94 HD13 0.03 0.02 -0.12 -0.04 0.88 0.77 2x7xB1 SER 95 H 0.03 0.42 0.15 -0.55 8.46 8.52 2x7xB1 SER 95 HA 0.03 0.32 1.01 -0.75 4.49 5.09 2x7xB1 SER 95 HB2 0.03 -0.08 0.17 -0.04 3.95 4.03 2x7xB1 SER 95 HB3 0.05 0.16 0.17 -0.04 3.93 4.28 2x7xB1 ALA 96 H 0.02 0.27 -0.19 -0.55 8.40 7.96 2x7xB1 ALA 96 HA 0.04 -0.00 0.20 -0.75 4.34 3.83 2x7xB1 ALA 96 HB3 0.02 0.07 -0.14 -0.04 1.41 1.32 2x7xB1 ASN 97 H 0.05 0.13 0.21 -0.55 8.53 8.38 2x7xB1 ASN 97 HA 0.06 -0.02 0.38 -0.75 4.76 4.43 2x7xB1 ASN 97 HB2 0.05 0.02 0.13 -0.04 2.88 3.04 2x7xB1 ASN 97 HB3 0.05 -0.04 0.04 -0.04 2.79 2.81 2x7xB1 ASN 97 HD21 0.06 0.10 -0.24 -0.04 7.03 6.92 2x7xB1 ASN 97 HD22 0.05 -0.06 -0.24 -0.04 7.74 7.46 2x7xB1 GLU 98 H 0.05 0.17 -0.08 -0.55 8.60 8.20 2x7xB1 GLU 98 HA 0.07 0.17 0.46 -0.75 4.29 4.24 2x7xB1 GLU 98 HB2 0.04 -0.06 -0.03 -0.04 2.09 2.00 2x7xB1 GLU 98 HB3 0.04 -0.02 0.01 -0.04 1.99 1.97 2x7xB1 GLU 98 HG2 0.04 -0.14 -0.21 -0.04 2.34 1.99 2x7xB1 GLU 98 HG3 0.07 0.08 -0.26 -0.04 2.34 2.19 2x7xB1 ALA 99 H 0.04 0.61 0.30 -0.55 8.40 8.80 2x7xB1 ALA 99 HA 0.03 0.22 0.48 -0.75 4.34 4.31 2x7xB1 ALA 99 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 2x7xB1 ALA 100 H 0.03 0.13 0.12 -0.55 8.40 8.13 2x7xB1 ALA 100 HA 0.03 0.06 0.50 -0.75 4.34 4.18 2x7xB1 ALA 100 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2x7xB1 PRO 101 HA 0.03 0.12 0.31 -0.51 4.44 4.39 2x7xB1 PRO 101 HB2 0.04 0.01 -0.09 -0.04 2.28 2.20 2x7xB1 PRO 101 HB3 0.03 0.04 0.06 -0.04 2.02 2.12 2x7xB1 PRO 101 HG2 0.03 -0.01 -0.01 -0.04 2.03 2.00 2x7xB1 PRO 101 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 2x7xB1 PRO 101 HD2 0.03 0.04 -0.41 -0.04 3.68 3.30 2x7xB1 PRO 101 HD3 0.03 0.07 0.12 -0.04 3.65 3.82 2x7xB1 MET 102 H 0.04 0.22 -0.80 -0.55 8.47 7.38 2x7xB1 MET 102 HA 0.04 0.15 0.57 -0.75 4.52 4.53 2x7xB1 MET 102 HB2 0.04 0.07 0.01 -0.04 2.15 2.24 2x7xB1 MET 102 HB3 0.03 0.07 -0.01 -0.04 2.03 2.09 2x7xB1 MET 102 HG2 0.04 -0.14 -0.00 -0.04 2.63 2.49 2x7xB1 MET 102 HG3 0.04 0.02 0.05 -0.04 2.56 2.63 2x7xB1 MET 102 HE3 0.05 -0.04 -0.15 -0.04 2.10 1.92 2x7xB1 THR 103 H 0.04 0.44 -0.05 -0.55 8.28 8.16 2x7xB1 THR 103 HA 0.04 0.03 0.51 -0.75 4.39 4.21 2x7xB1 THR 103 HB 0.04 0.16 0.24 -0.04 4.32 4.72 2x7xB1 THR 103 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.19 2x7xB1 PRO 104 HA 0.05 0.09 0.46 -0.51 4.44 4.53 2x7xB1 PRO 104 HB2 0.05 0.07 -0.05 -0.04 2.28 2.31 2x7xB1 PRO 104 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 2x7xB1 PRO 104 HG2 0.05 0.09 0.03 -0.04 2.03 2.16 2x7xB1 PRO 104 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 2x7xB1 PRO 104 HD2 0.04 0.13 0.10 -0.04 3.68 3.91 2x7xB1 PRO 104 HD3 0.04 0.11 0.13 -0.04 3.65 3.89 2x7xB1 ILE 105 H 0.04 0.15 -0.40 -0.55 8.25 7.49 2x7xB1 ILE 105 HA 0.01 0.08 0.34 -0.75 4.18 3.86 2x7xB1 ILE 105 HB 0.04 0.05 0.09 -0.04 1.89 2.03 2x7xB1 ILE 105 HG12 0.10 -0.02 0.07 -0.04 1.49 1.60 2x7xB1 ILE 105 HG13 0.09 0.02 0.02 -0.04 1.21 1.30 2x7xB1 ILE 105 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 2x7xB1 ILE 105 HD13 0.07 -0.02 0.08 -0.04 0.88 0.96 2x7xB1 VAL 106 H 0.04 0.40 -0.09 -0.55 8.24 8.04 2x7xB1 VAL 106 HA 0.04 0.06 0.52 -0.75 4.13 4.00 2x7xB1 VAL 106 HB 0.04 0.03 0.19 -0.04 2.12 2.34 2x7xB1 VAL 106 HG13 0.03 0.02 -0.11 -0.04 0.97 0.87 2x7xB1 VAL 106 HG23 0.02 -0.01 0.01 -0.04 0.95 0.94 2x7xB1 GLU 107 H 0.06 0.70 0.02 -0.55 8.60 8.83 2x7xB1 GLU 107 HA 0.14 0.08 0.46 -0.75 4.29 4.22 2x7xB1 GLU 107 HB2 0.06 0.04 0.19 -0.04 2.09 2.33 2x7xB1 GLU 107 HB3 0.08 -0.01 0.02 -0.04 1.99 2.03 2x7xB1 GLU 107 HG2 0.09 -0.01 0.07 -0.04 2.34 2.45 2x7xB1 GLU 107 HG3 0.07 -0.01 0.06 -0.04 2.34 2.42 2x7xB1 GLU 108 H 0.05 0.47 -0.33 -0.55 8.60 8.25 2x7xB1 GLU 108 HA 0.05 0.01 0.45 -0.75 4.29 4.03 2x7xB1 GLU 108 HB2 0.03 -0.01 0.11 -0.04 2.09 2.19 2x7xB1 GLU 108 HB3 -0.00 0.15 0.20 -0.04 1.99 2.30 2x7xB1 GLU 108 HG2 -0.00 0.04 -0.26 -0.04 2.34 2.08 2x7xB1 GLU 108 HG3 0.03 -0.03 -0.00 -0.04 2.34 2.29 2x7xB1 ALA 109 H 0.04 0.44 -0.01 -0.55 8.40 8.32 2x7xB1 ALA 109 HA 0.03 0.03 0.33 -0.75 4.34 3.98 2x7xB1 ALA 109 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2x7xB1 TYR 110 H 0.19 0.29 -0.51 -0.55 8.29 7.70 2x7xB1 TYR 110 HA 0.03 0.31 0.53 -0.75 4.56 4.67 2x7xB1 TYR 110 HB2 0.05 0.03 0.05 -0.04 3.06 3.16 2x7xB1 TYR 110 HB3 0.04 0.05 0.10 -0.04 2.98 3.12 2x7xB1 TYR 110 HD2 0.03 0.07 -0.04 -0.04 7.15 7.17 2x7xB1 TYR 110 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 2x7xB1 GLN 111 H 0.08 0.48 0.04 -0.55 8.47 8.53 2x7xB1 GLN 111 HA -0.16 0.03 0.44 -0.75 4.36 3.92 2x7xB1 GLN 111 HB2 0.02 0.08 0.19 -0.04 2.15 2.41 2x7xB1 GLN 111 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 2x7xB1 LYS 112 H 0.01 0.49 -0.18 -0.55 8.42 8.19 2x7xB1 LYS 112 HA -0.01 0.01 0.49 -0.75 4.32 4.05 2x7xB1 LYS 112 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 2x7xB1 LYS 112 HB3 0.01 0.08 -0.01 -0.04 1.79 1.83 2x7xB1 LYS 112 HG2 0.01 0.05 0.03 -0.04 1.46 1.50 2x7xB1 LYS 112 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 2x7xB1 LYS 112 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 2x7xB1 LYS 112 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2x7xB1 LYS 112 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2x7xB1 LYS 112 HE3 0.02 0.08 -0.00 -0.04 2.99 3.04 2x7xB1 GLY 113 H -0.08 0.38 -0.80 -0.55 8.43 7.39 2x7xB1 GLY 113 HA2 -0.12 0.01 0.23 -0.51 4.01 3.62 2x7xB1 GLY 113 HA3 -0.04 0.04 0.45 -0.51 4.01 3.96 2x7xB1 ILE 114 H 0.02 0.27 -0.10 -0.55 8.25 7.88 2x7xB1 ILE 114 HA 0.02 0.23 0.77 -0.75 4.18 4.46 2x7xB1 ILE 114 HB 0.05 -0.03 0.02 -0.04 1.89 1.90 2x7xB1 ILE 114 HG12 0.02 0.12 -0.08 -0.04 1.49 1.51 2x7xB1 ILE 114 HG13 0.02 -0.03 -0.14 -0.04 1.21 1.01 2x7xB1 ILE 114 HG23 0.02 0.03 -0.22 -0.04 0.93 0.73 2x7xB1 ILE 114 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 2x7xB1 PRO 115 HA 0.18 0.00 0.67 -0.51 4.44 4.78 2x7xB1 PRO 115 HB2 -0.05 -0.07 -0.02 -0.04 2.28 2.10 2x7xB1 PRO 115 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 2x7xB1 PRO 115 HG2 -0.05 -0.02 0.24 -0.04 2.03 2.16 2x7xB1 PRO 115 HG3 -0.04 0.08 0.11 -0.04 2.03 2.14 2x7xB1 PRO 115 HD2 0.01 0.26 0.34 -0.04 3.68 4.25 2x7xB1 PRO 115 HD3 0.02 0.26 0.23 -0.04 3.65 4.11 2x7xB1 VAL 116 H 0.12 0.06 0.26 -0.55 8.24 8.14 2x7xB1 VAL 116 HA 0.01 0.29 1.03 -0.75 4.13 4.71 2x7xB1 VAL 116 HB 0.02 -0.16 0.18 -0.04 2.12 2.11 2x7xB1 VAL 116 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.76 2x7xB1 VAL 116 HG23 0.12 0.09 -0.16 -0.04 0.95 0.95 2x7xB1 ILE 117 H -0.04 0.75 0.34 -0.55 8.25 8.74 2x7xB1 ILE 117 HA -0.01 0.29 1.07 -0.75 4.18 4.77 2x7xB1 ILE 117 HB -0.08 -0.09 0.14 -0.04 1.89 1.82 2x7xB1 ILE 117 HG12 -0.08 0.07 -0.12 -0.04 1.49 1.32 2x7xB1 ILE 117 HG13 -0.09 -0.02 -0.24 -0.04 1.21 0.82 2x7xB1 ILE 117 HG23 -0.09 -0.01 -0.27 -0.04 0.93 0.53 2x7xB1 ILE 117 HD13 -0.13 0.01 -0.18 -0.04 0.88 0.53 2x7xB1 LEU 118 H -0.08 0.57 0.29 -0.55 8.37 8.61 2x7xB1 LEU 118 HA -0.05 0.20 0.96 -0.75 4.35 4.71 2x7xB1 LEU 118 HB2 -0.30 0.08 0.21 -0.04 1.64 1.60 2x7xB1 LEU 118 HB3 0.06 0.04 0.05 -0.04 1.64 1.75 2x7xB1 LEU 118 HG -0.13 -0.05 0.04 -0.04 1.64 1.46 2x7xB1 LEU 118 HD13 -0.15 0.02 -0.13 -0.04 0.93 0.63 2x7xB1 LEU 118 HD23 -0.86 -0.01 -0.03 -0.04 0.89 -0.06 2x7xB1 VAL 119 H -0.01 0.55 0.33 -0.55 8.24 8.56 2x7xB1 VAL 119 HA -0.19 0.38 1.12 -0.75 4.13 4.69 2x7xB1 VAL 119 HB 0.00 -0.14 -0.00 -0.04 2.12 1.94 2x7xB1 VAL 119 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.81 2x7xB1 VAL 119 HG23 -0.08 0.03 -0.17 -0.04 0.95 0.69 2x7xB1 ASP 120 H -0.15 0.68 0.33 -0.55 8.40 8.71 2x7xB1 ASP 120 HA 0.17 -0.08 0.50 -0.75 4.63 4.47 2x7xB1 ASP 120 HB2 0.20 0.01 0.05 -0.04 2.71 2.92 2x7xB1 ASP 120 HB3 0.15 0.04 -0.45 -0.04 2.70 2.40 2x7xB1 ARG 121 H 0.09 0.41 0.45 -0.55 8.46 8.86 2x7xB1 ARG 121 HA 0.10 0.02 0.75 -0.75 4.34 4.47 2x7xB1 ARG 121 HB2 0.05 -0.07 -0.08 -0.04 1.90 1.75 2x7xB1 ARG 121 HB3 0.06 0.01 0.13 -0.04 1.80 1.95 2x7xB1 ARG 121 HG2 0.00 -0.08 -0.04 -0.04 1.67 1.51 2x7xB1 ARG 121 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 2x7xB1 ARG 121 HD2 0.03 0.18 -0.19 -0.04 3.22 3.20 2x7xB1 ARG 121 HD3 0.10 -0.08 0.05 -0.04 3.22 3.24 2x7xB1 LYS 122 H 0.03 0.00 0.18 -0.55 8.42 8.07 2x7xB1 LYS 122 HA -0.07 0.22 0.80 -0.75 4.32 4.51 2x7xB1 LYS 122 HB2 -0.07 -0.15 0.01 -0.04 1.87 1.61 2x7xB1 LYS 122 HB3 -0.09 0.26 0.02 -0.04 1.79 1.94 2x7xB1 LYS 122 HG2 -0.34 0.07 -0.04 -0.04 1.46 1.10 2x7xB1 LYS 122 HG3 -0.39 0.00 -0.34 -0.04 1.46 0.69 2x7xB1 LYS 122 HD2 -0.25 -0.11 -0.10 -0.04 1.69 1.20 2x7xB1 LYS 122 HD3 -0.18 0.11 -0.07 -0.04 1.68 1.49 2x7xB1 LYS 122 HE2 -1.57 -0.00 -0.15 -0.04 2.99 1.23 2x7xB1 LYS 122 HE3 -0.45 -0.06 -0.10 -0.04 2.99 2.35 2x7xB1 ILE 123 H -0.08 0.22 0.09 -0.55 8.25 7.93 2x7xB1 ILE 123 HA 0.01 0.13 0.83 -0.75 4.18 4.40 2x7xB1 ILE 123 HB 0.03 -0.13 0.15 -0.04 1.89 1.90 2x7xB1 ILE 123 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.38 2x7xB1 ILE 123 HG13 0.03 0.13 -0.15 -0.04 1.21 1.18 2x7xB1 ILE 123 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 2x7xB1 ILE 123 HD13 0.08 -0.00 -0.09 -0.04 0.88 0.83 2x7xB1 LEU 124 H 0.03 0.16 0.08 -0.55 8.37 8.09 2x7xB1 LEU 124 HA 0.02 0.10 0.33 -0.75 4.35 4.05 2x7xB1 LEU 124 HB2 0.03 -0.01 0.07 -0.04 1.64 1.70 2x7xB1 LEU 124 HB3 0.02 0.06 0.03 -0.04 1.64 1.71 2x7xB1 LEU 124 HG 0.02 -0.08 -0.22 -0.04 1.64 1.32 2x7xB1 LEU 124 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 2x7xB1 LEU 124 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2x7xB1 SER 125 H 0.05 -0.02 -0.13 -0.55 8.46 7.82 2x7xB1 SER 125 HA 0.04 0.28 0.86 -0.75 4.49 4.92 2x7xB1 SER 125 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 2x7xB1 SER 125 HB3 0.04 -0.02 0.02 -0.04 3.93 3.93 2x7xB1 ASP 126 H 0.02 0.14 0.11 -0.55 8.40 8.12 2x7xB1 ASP 126 HA 0.02 0.19 0.58 -0.75 4.63 4.66 2x7xB1 ASP 126 HB2 -0.13 0.06 0.13 -0.04 2.71 2.73 2x7xB1 ASP 126 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 2x7xB1 LYS 127 H 0.02 -0.05 -0.30 -0.55 8.42 7.55 2x7xB1 LYS 127 HA -0.10 0.17 0.47 -0.75 4.32 4.10 2x7xB1 LYS 127 HB2 0.08 -0.10 0.13 -0.04 1.87 1.94 2x7xB1 LYS 127 HB3 0.25 0.10 0.06 -0.04 1.79 2.16 2x7xB1 LYS 127 HG2 0.12 0.10 -0.03 -0.04 1.46 1.60 2x7xB1 LYS 127 HG3 0.05 -0.15 0.00 -0.04 1.46 1.33 2x7xB1 TYR 128 H -0.69 0.56 0.27 -0.55 8.29 7.88 2x7xB1 TYR 128 HA -1.07 0.07 0.40 -0.75 4.56 3.20 2x7xB1 TYR 128 HB2 -0.18 0.00 0.04 -0.04 3.06 2.88 2x7xB1 TYR 128 HB3 -0.21 0.06 -0.16 -0.04 2.98 2.63 2x7xB1 TYR 128 HD2 -0.06 -0.01 -0.57 -0.04 7.15 6.47 2x7xB1 TYR 128 HE2 0.02 0.04 -0.17 -0.04 6.85 6.69 2x7xB1 THR 129 H -0.03 0.19 0.30 -0.55 8.28 8.18 2x7xB1 THR 129 HA 0.13 0.08 0.47 -0.75 4.39 4.31 2x7xB1 THR 129 HB 0.05 0.13 0.14 -0.04 4.32 4.60 2x7xB1 THR 129 HG23 0.03 0.02 -0.05 -0.04 1.22 1.17 2x7xB1 ALA 130 H 0.21 0.36 0.31 -0.55 8.40 8.73 2x7xB1 ALA 130 HA 0.31 0.19 0.82 -0.75 4.34 4.91 2x7xB1 ALA 130 HB3 0.15 0.03 -0.06 -0.04 1.41 1.49 2x7xB1 TYR 131 H 0.34 0.88 0.42 -0.55 8.29 9.38 2x7xB1 TYR 131 HA -0.07 0.27 1.09 -0.75 4.56 5.10 2x7xB1 TYR 131 HB2 -0.18 -0.03 0.02 -0.04 3.06 2.83 2x7xB1 TYR 131 HB3 0.10 -0.01 0.13 -0.04 2.98 3.16 2x7xB1 TYR 131 HD2 -0.05 -0.03 -0.20 -0.04 7.15 6.82 2x7xB1 TYR 131 HE2 0.02 0.00 -0.43 -0.04 6.85 6.40 2x7xB1 ILE 132 H -0.63 0.70 0.34 -0.55 8.25 8.11 2x7xB1 ILE 132 HA -0.39 0.26 0.76 -0.75 4.18 4.06 2x7xB1 ILE 132 HB -0.15 0.11 -0.10 -0.04 1.89 1.71 2x7xB1 ILE 132 HG12 -0.17 -0.09 -0.18 -0.04 1.49 1.01 2x7xB1 ILE 132 HG13 -0.15 0.07 0.05 -0.04 1.21 1.15 2x7xB1 ILE 132 HG23 -0.19 -0.01 -0.02 -0.04 0.93 0.67 2x7xB1 ILE 132 HD13 -0.09 -0.01 -0.18 -0.04 0.88 0.56 2x7xB1 GLY 133 H -0.30 0.72 0.34 -0.55 8.43 8.64 2x7xB1 GLY 133 HA2 -0.17 0.04 0.37 -0.51 4.01 3.74 2x7xB1 GLY 133 HA3 -0.12 0.05 0.54 -0.51 4.01 3.97 2x7xB1 ALA 134 H 0.05 0.10 0.17 -0.55 8.40 8.17 2x7xB1 ALA 134 HA 0.09 0.14 0.91 -0.75 4.34 4.73 2x7xB1 ALA 134 HB3 0.17 0.01 -0.04 -0.04 1.41 1.51 2x7xB1 ASP 135 H 0.15 0.30 0.10 -0.55 8.40 8.40 2x7xB1 ASP 135 HA 0.16 0.14 0.61 -0.75 4.63 4.78 2x7xB1 ASP 135 HB2 0.11 0.15 0.10 -0.04 2.71 3.03 2x7xB1 ASP 135 HB3 0.11 -0.01 0.20 -0.04 2.70 2.96 2x7xB1 ASN 136 H 0.17 0.35 0.18 -0.55 8.53 8.69 2x7xB1 ASN 136 HA 0.05 0.07 0.33 -0.75 4.76 4.46 2x7xB1 ASN 136 HB2 0.10 0.05 0.10 -0.04 2.88 3.09 2x7xB1 ASN 136 HB3 0.03 0.02 0.05 -0.04 2.79 2.84 2x7xB1 ASN 136 HD21 0.31 0.05 0.05 -0.04 7.03 7.41 2x7xB1 ASN 136 HD22 0.18 0.05 0.07 -0.04 7.74 8.00 2x7xB1 TYR 137 H 0.20 0.12 -0.15 -0.55 8.29 7.91 2x7xB1 TYR 137 HA 0.01 0.28 0.50 -0.75 4.56 4.59 2x7xB1 TYR 137 HB2 0.02 0.01 0.07 -0.04 3.06 3.12 2x7xB1 TYR 137 HB3 0.02 -0.00 0.02 -0.04 2.98 2.97 2x7xB1 TYR 137 HD2 0.01 -0.03 -0.15 -0.04 7.15 6.94 2x7xB1 TYR 137 HE2 0.00 0.05 -0.11 -0.04 6.85 6.75 2x7xB1 GLU 138 H 0.17 0.09 -0.24 -0.55 8.60 8.07 2x7xB1 GLU 138 HA 0.08 0.13 0.42 -0.75 4.29 4.17 2x7xB1 GLU 138 HB2 0.10 0.01 0.08 -0.04 2.09 2.23 2x7xB1 GLU 138 HB3 0.07 0.04 0.01 -0.04 1.99 2.06 2x7xB1 GLU 138 HG2 0.13 -0.04 -0.01 -0.04 2.34 2.38 2x7xB1 GLU 138 HG3 0.09 0.07 -0.00 -0.04 2.34 2.46 2x7xB1 ILE 139 H 0.01 0.43 -0.23 -0.55 8.25 7.91 2x7xB1 ILE 139 HA -0.22 0.04 0.49 -0.75 4.18 3.74 2x7xB1 ILE 139 HB -0.05 0.06 0.10 -0.04 1.89 1.96 2x7xB1 ILE 139 HG12 0.06 -0.04 -0.02 -0.04 1.49 1.45 2x7xB1 ILE 139 HG13 0.07 0.08 0.00 -0.04 1.21 1.32 2x7xB1 ILE 139 HG23 -0.20 -0.01 -0.16 -0.04 0.93 0.52 2x7xB1 ILE 139 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.89 2x7xB1 GLY 140 H -0.11 0.48 -0.19 -0.55 8.43 8.06 2x7xB1 GLY 140 HA2 -0.10 0.04 0.39 -0.51 4.01 3.83 2x7xB1 GLY 140 HA3 -0.13 0.06 0.37 -0.51 4.01 3.80 2x7xB1 ARG 141 H -0.17 0.42 -0.29 -0.55 8.46 7.87 2x7xB1 ARG 141 HA -0.13 0.15 0.19 -0.75 4.34 3.80 2x7xB1 ARG 141 HB2 -0.10 0.02 0.08 -0.04 1.90 1.86 2x7xB1 ARG 141 HB3 -0.03 0.04 0.06 -0.04 1.80 1.83 2x7xB1 ARG 141 HG2 -0.03 -0.05 0.00 -0.04 1.67 1.55 2x7xB1 ARG 141 HG3 -0.03 0.04 0.01 -0.04 1.67 1.65 2x7xB1 ARG 141 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 2x7xB1 ARG 141 HD3 0.04 0.04 -0.06 -0.04 3.22 3.20 2x7xB1 SER 142 H -0.17 0.55 -0.19 -0.55 8.46 8.11 2x7xB1 SER 142 HA -0.00 0.02 0.42 -0.75 4.49 4.18 2x7xB1 SER 142 HB2 -0.65 0.06 0.12 -0.04 3.95 3.43 2x7xB1 SER 142 HB3 0.10 -0.09 -0.01 -0.04 3.93 3.89 2x7xB1 VAL 143 H -0.52 0.65 -0.13 -0.55 8.24 7.70 2x7xB1 VAL 143 HA -0.04 -0.04 0.36 -0.75 4.13 3.66 2x7xB1 VAL 143 HB -0.46 0.18 0.10 -0.04 2.12 1.90 2x7xB1 VAL 143 HG13 -0.85 -0.01 -0.21 -0.04 0.97 -0.15 2x7xB1 VAL 143 HG23 -0.38 0.00 -0.09 -0.04 0.95 0.44 2x7xB1 GLY 144 H -0.09 0.55 -0.20 -0.55 8.43 8.15 2x7xB1 GLY 144 HA2 -0.03 -0.02 0.29 -0.51 4.01 3.75 2x7xB1 GLY 144 HA3 -0.17 0.10 0.31 -0.51 4.01 3.74 2x7xB1 ASN 145 H -0.03 0.61 -0.09 -0.55 8.53 8.48 2x7xB1 ASN 145 HA -0.06 0.06 0.38 -0.75 4.76 4.39 2x7xB1 ASN 145 HB2 0.06 0.01 0.13 -0.04 2.88 3.05 2x7xB1 ASN 145 HB3 0.06 -0.04 -0.01 -0.04 2.79 2.77 2x7xB1 ASN 145 HD21 0.05 -0.03 -0.06 -0.04 7.03 6.95 2x7xB1 ASN 145 HD22 0.05 -0.07 -0.09 -0.04 7.74 7.59 2x7xB1 TYR 146 H 0.19 0.67 -0.16 -0.55 8.29 8.43 2x7xB1 TYR 146 HA 0.03 -0.01 0.32 -0.75 4.56 4.15 2x7xB1 TYR 146 HB2 0.23 -0.01 0.06 -0.04 3.06 3.30 2x7xB1 TYR 146 HB3 0.15 0.10 0.12 -0.04 2.98 3.31 2x7xB1 TYR 146 HD2 0.05 0.03 -0.21 -0.04 7.15 6.97 2x7xB1 TYR 146 HE2 -0.00 -0.02 -0.11 -0.04 6.85 6.68 2x7xB1 ILE 147 H 0.12 0.66 -0.13 -0.55 8.25 8.35 2x7xB1 ILE 147 HA 0.06 0.01 0.40 -0.75 4.18 3.90 2x7xB1 ILE 147 HB 0.05 0.10 0.01 -0.04 1.89 2.01 2x7xB1 ILE 147 HG12 0.13 -0.05 -0.11 -0.04 1.49 1.43 2x7xB1 ILE 147 HG13 0.17 0.05 -0.03 -0.04 1.21 1.37 2x7xB1 ILE 147 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.69 2x7xB1 ILE 147 HD13 0.03 -0.03 -0.19 -0.04 0.88 0.65 2x7xB1 ALA 148 H -0.21 0.57 -0.20 -0.55 8.40 8.01 2x7xB1 ALA 148 HA -0.36 0.00 0.25 -0.75 4.34 3.48 2x7xB1 ALA 148 HB3 -1.14 0.03 0.01 -0.04 1.41 0.27 2x7xB1 SER 149 H -0.21 0.56 -0.20 -0.55 8.46 8.06 2x7xB1 SER 149 HA -0.11 0.04 0.48 -0.75 4.49 4.15 2x7xB1 SER 149 HB2 -0.09 0.03 0.08 -0.04 3.95 3.93 2x7xB1 SER 149 HB3 -0.22 0.05 0.12 -0.04 3.93 3.84 2x7xB1 SER 150 H -0.24 0.51 -0.12 -0.55 8.46 8.06 2x7xB1 SER 150 HA -0.16 0.01 0.39 -0.75 4.49 3.98 2x7xB1 SER 150 HB2 -0.41 -0.09 0.10 -0.04 3.95 3.51 2x7xB1 SER 150 HB3 -0.17 0.09 0.17 -0.04 3.93 3.97 2x7xB1 LEU 151 H -0.12 0.51 -0.22 -0.55 8.37 7.99 2x7xB1 LEU 151 HA -0.05 0.15 0.74 -0.75 4.35 4.45 2x7xB1 LEU 151 HB2 -0.09 -0.04 -0.08 -0.04 1.64 1.38 2x7xB1 LEU 151 HB3 -0.05 0.24 0.11 -0.04 1.64 1.90 2x7xB1 LEU 151 HG -0.04 -0.01 -0.08 -0.04 1.64 1.46 2x7xB1 LEU 151 HD13 -0.04 -0.05 -0.27 -0.04 0.93 0.54 2x7xB1 LEU 151 HD23 -0.03 0.05 -0.01 -0.04 0.89 0.87 2x7xB1 LYS 152 H -0.09 0.29 -0.64 -0.55 8.42 7.42 2x7xB1 LYS 152 HA -0.03 0.04 0.34 -0.75 4.32 3.91 2x7xB1 LYS 152 HB2 -0.02 0.11 -0.31 -0.04 1.87 1.61 2x7xB1 LYS 152 HB3 -0.00 -0.06 0.23 -0.04 1.79 1.91 2x7xB1 LYS 152 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.38 2x7xB1 LYS 152 HG3 -0.03 0.14 0.02 -0.04 1.46 1.54 2x7xB1 LYS 152 HD2 -0.02 0.06 -0.09 -0.04 1.69 1.60 2x7xB1 LYS 152 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 2x7xB1 LYS 152 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.88 2x7xB1 LYS 152 HE3 -0.02 0.03 0.01 -0.04 2.99 2.96 2x7xB1 GLY 153 H -0.13 0.54 -0.12 -0.55 8.43 8.17 2x7xB1 GLY 153 HA2 -0.09 -0.07 0.22 -0.51 4.01 3.56 2x7xB1 GLY 153 HA3 0.14 0.01 0.27 -0.51 4.01 3.92 2x7xB1 LYS 154 H -0.03 0.43 -0.46 -0.55 8.42 7.80 2x7xB1 LYS 154 HA 0.01 0.14 0.58 -0.75 4.32 4.29 2x7xB1 LYS 154 HB2 0.01 0.01 -0.19 -0.04 1.87 1.67 2x7xB1 LYS 154 HB3 -0.00 0.06 0.02 -0.04 1.79 1.83 2x7xB1 GLY 155 H -0.01 0.58 0.26 -0.55 8.43 8.71 2x7xB1 GLY 155 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 2x7xB1 GLY 155 HA3 -0.02 0.15 0.74 -0.51 4.01 4.37 2x7xB1 ASN 156 H -0.02 0.16 0.19 -0.55 8.53 8.31 2x7xB1 ASN 156 HA -0.02 0.27 1.04 -0.75 4.76 5.30 2x7xB1 ASN 156 HB2 -0.03 -0.04 0.20 -0.04 2.88 2.97 2x7xB1 ASN 156 HB3 -0.06 0.01 0.09 -0.04 2.79 2.78 2x7xB1 ASN 156 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 2x7xB1 ASN 156 HD22 -0.02 0.55 0.14 -0.04 7.74 8.36 2x7xB1 ILE 157 H 0.01 0.81 0.48 -0.55 8.25 9.00 2x7xB1 ILE 157 HA 0.01 0.21 1.04 -0.75 4.18 4.69 2x7xB1 ILE 157 HB 0.19 -0.02 0.06 -0.04 1.89 2.08 2x7xB1 ILE 157 HG12 0.06 0.00 -0.27 -0.04 1.49 1.24 2x7xB1 ILE 157 HG13 0.05 0.09 -0.29 -0.04 1.21 1.02 2x7xB1 ILE 157 HG23 0.18 -0.04 -0.26 -0.04 0.93 0.77 2x7xB1 ILE 157 HD13 0.19 -0.01 -0.22 -0.04 0.88 0.81 2x7xB1 VAL 158 H -0.02 0.71 0.44 -0.55 8.24 8.82 2x7xB1 VAL 158 HA -0.02 0.24 0.97 -0.75 4.13 4.57 2x7xB1 VAL 158 HB -0.02 -0.02 -0.00 -0.04 2.12 2.04 2x7xB1 VAL 158 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.78 2x7xB1 VAL 158 HG23 -0.03 0.01 -0.00 -0.04 0.95 0.89 2x7xB1 GLU 159 H -0.05 0.60 0.34 -0.55 8.60 8.94 2x7xB1 GLU 159 HA -0.14 0.23 1.03 -0.75 4.29 4.66 2x7xB1 GLU 159 HB2 -0.12 0.04 -0.06 -0.04 2.09 1.90 2x7xB1 GLU 159 HB3 -0.08 0.01 0.17 -0.04 1.99 2.05 2x7xB1 GLU 159 HG2 -0.40 -0.12 -0.29 -0.04 2.34 1.49 2x7xB1 GLU 159 HG3 -0.58 0.03 -0.05 -0.04 2.34 1.70 2x7xB1 LEU 160 H -0.26 0.84 0.34 -0.55 8.37 8.74 2x7xB1 LEU 160 HA -0.24 0.19 1.03 -0.75 4.35 4.58 2x7xB1 LEU 160 HB2 -0.12 -0.08 0.19 -0.04 1.64 1.59 2x7xB1 LEU 160 HB3 -0.15 -0.08 0.06 -0.04 1.64 1.43 2x7xB1 LEU 160 HG -0.06 0.02 -0.35 -0.04 1.64 1.21 2x7xB1 LEU 160 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2x7xB1 LEU 160 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.68 2x7xB1 THR 161 H -0.45 0.75 0.38 -0.55 8.28 8.41 2x7xB1 THR 161 HA -2.00 0.07 0.35 -0.75 4.39 2.05 2x7xB1 THR 161 HB -0.76 0.01 0.07 -0.04 4.32 3.60 2x7xB1 THR 161 HG23 -0.49 0.05 -0.05 -0.04 1.22 0.69 2x7xB1 GLY 162 H -0.83 0.16 0.15 -0.55 8.43 7.37 2x7xB1 GLY 162 HA2 -1.45 -0.15 0.67 -0.51 4.01 2.57 2x7xB1 GLY 162 HA3 -3.06 0.08 0.33 -0.51 4.01 0.86 2x7xB1 LEU 163 H -1.75 0.15 0.05 -0.55 8.37 6.28 2x7xB1 LEU 163 HA -0.31 0.04 0.37 -0.75 4.35 3.69 2x7xB1 LEU 163 HB2 -0.10 0.05 0.11 -0.04 1.64 1.66 2x7xB1 LEU 163 HB3 0.09 0.02 0.17 -0.04 1.64 1.88 2x7xB1 LEU 163 HG -0.01 -0.15 -0.07 -0.04 1.64 1.37 2x7xB1 LEU 163 HD13 -0.05 0.02 0.06 -0.04 0.93 0.93 2x7xB1 LEU 163 HD23 0.11 0.06 -0.02 -0.04 0.89 1.01 2x7xB1 SER 164 H -0.19 0.15 0.22 -0.55 8.46 8.09 2x7xB1 SER 164 HA -0.16 0.10 0.27 -0.75 4.49 3.95 2x7xB1 SER 164 HB2 -0.11 -0.04 0.17 -0.04 3.95 3.93 2x7xB1 SER 164 HB3 -0.07 0.07 -0.07 -0.04 3.93 3.81 2x7xB1 GLY 165 H -0.03 0.03 -0.22 -0.55 8.43 7.66 2x7xB1 GLY 165 HA2 0.00 0.18 0.56 -0.51 4.01 4.25 2x7xB1 GLY 165 HA3 0.01 -0.04 0.35 -0.51 4.01 3.82 2x7xB1 SER 166 H 0.04 0.58 -0.23 -0.55 8.46 8.31 2x7xB1 SER 166 HA 0.10 0.13 0.92 -0.75 4.49 4.89 2x7xB1 SER 166 HB2 0.26 -0.03 0.13 -0.04 3.95 4.27 2x7xB1 SER 166 HB3 0.25 0.26 0.22 -0.04 3.93 4.62 2x7xB1 THR 167 H 0.09 0.21 0.16 -0.55 8.28 8.19 2x7xB1 THR 167 HA 0.07 0.12 0.35 -0.75 4.39 4.18 2x7xB1 THR 167 HB 0.03 0.03 0.03 -0.04 4.32 4.38 2x7xB1 THR 167 HG23 0.02 0.06 -0.05 -0.04 1.22 1.21 2x7xB1 PRO 168 HA 0.08 0.07 0.53 -0.51 4.44 4.61 2x7xB1 PRO 168 HB2 0.29 -0.03 -0.00 -0.04 2.28 2.50 2x7xB1 PRO 168 HB3 -0.07 0.06 0.06 -0.04 2.02 2.02 2x7xB1 PRO 168 HG2 -0.02 0.04 -0.03 -0.04 2.03 1.98 2x7xB1 PRO 168 HG3 0.09 0.24 -0.03 -0.04 2.03 2.29 2x7xB1 PRO 168 HD2 0.19 0.05 -0.01 -0.04 3.68 3.88 2x7xB1 PRO 168 HD3 0.10 0.05 0.19 -0.04 3.65 3.95 2x7xB1 ALA 169 H 0.30 0.21 -0.33 -0.55 8.40 8.03 2x7xB1 ALA 169 HA 0.17 -0.01 0.36 -0.75 4.34 4.10 2x7xB1 ALA 169 HB3 -0.23 0.05 -0.15 -0.04 1.41 1.04 2x7xB1 MET 170 H 0.08 0.37 -0.17 -0.55 8.47 8.21 2x7xB1 MET 170 HA 0.09 0.08 0.46 -0.75 4.52 4.40 2x7xB1 MET 170 HB2 0.07 0.03 0.16 -0.04 2.15 2.38 2x7xB1 MET 170 HB3 0.08 -0.00 -0.01 -0.04 2.03 2.06 2x7xB1 MET 170 HG2 0.04 -0.02 0.04 -0.04 2.63 2.65 2x7xB1 MET 170 HG3 0.03 0.20 0.07 -0.04 2.56 2.81 2x7xB1 MET 170 HE3 0.02 0.01 -0.04 -0.04 2.10 2.04 2x7xB1 GLU 171 H 0.09 0.61 -0.13 -0.55 8.60 8.62 2x7xB1 GLU 171 HA 0.15 0.06 0.30 -0.75 4.29 4.04 2x7xB1 GLU 171 HB2 0.09 0.05 0.07 -0.04 2.09 2.25 2x7xB1 GLU 171 HB3 0.16 -0.18 -0.16 -0.04 1.99 1.76 2x7xB1 GLU 171 HG2 0.15 0.02 -0.02 -0.04 2.34 2.44 2x7xB1 GLU 171 HG3 0.09 0.14 0.06 -0.04 2.34 2.59 2x7xB1 ARG 172 H 0.01 0.70 -0.07 -0.55 8.46 8.54 2x7xB1 ARG 172 HA -0.08 0.09 0.53 -0.75 4.34 4.12 2x7xB1 ARG 172 HB2 -0.47 0.01 0.10 -0.04 1.90 1.49 2x7xB1 ARG 172 HB3 -0.46 -0.02 -0.01 -0.04 1.80 1.26 2x7xB1 ARG 172 HG2 -0.15 -0.04 0.05 -0.04 1.67 1.50 2x7xB1 ARG 172 HG3 -0.10 -0.00 0.09 -0.04 1.67 1.63 2x7xB1 ARG 172 HD2 -0.07 -0.08 -0.12 -0.04 3.22 2.90 2x7xB1 ARG 172 HD3 -0.21 0.05 0.01 -0.04 3.22 3.04 2x7xB1 HIS 173 H 0.16 0.40 -0.36 -0.55 8.41 8.06 2x7xB1 HIS 173 HA 0.20 0.07 0.60 -0.75 4.63 4.75 2x7xB1 HIS 173 HB2 0.11 -0.09 0.07 -0.04 3.26 3.31 2x7xB1 HIS 173 HB3 0.08 0.19 0.18 -0.04 3.20 3.60 2x7xB1 HIS 173 HD2 0.05 0.03 -0.10 -0.04 6.97 6.91 2x7xB1 HIS 173 HE1 0.11 0.05 -0.06 -0.04 7.75 7.81 2x7xB1 GLN 174 H 0.05 0.44 -0.07 -0.55 8.47 8.35 2x7xB1 GLN 174 HA -0.19 0.08 0.32 -0.75 4.36 3.81 2x7xB1 GLN 174 HB2 0.11 0.16 0.11 -0.04 2.15 2.50 2x7xB1 GLN 174 HB3 0.12 -0.03 0.04 -0.04 2.02 2.10 2x7xB1 GLN 174 HG2 0.12 -0.01 -0.02 -0.04 2.40 2.45 2x7xB1 GLN 174 HG3 0.07 0.01 0.01 -0.04 2.39 2.44 2x7xB1 GLN 174 HE21 0.11 0.00 -0.05 -0.04 6.97 7.00 2x7xB1 GLN 174 HE22 0.18 0.02 -0.05 -0.04 7.69 7.79 2x7xB1 GLY 175 H -0.36 0.59 -0.04 -0.55 8.43 8.07 2x7xB1 GLY 175 HA2 -1.28 0.03 0.43 -0.51 4.01 2.69 2x7xB1 GLY 175 HA3 -0.68 0.19 0.37 -0.51 4.01 3.37 2x7xB1 PHE 176 H -0.01 0.23 -0.51 -0.55 8.34 7.50 2x7xB1 PHE 176 HA -0.18 0.08 0.26 -0.75 4.62 4.03 2x7xB1 PHE 176 HB2 -0.05 0.02 0.13 -0.04 3.15 3.21 2x7xB1 PHE 176 HB3 0.03 0.15 0.17 -0.04 3.06 3.37 2x7xB1 PHE 176 HD2 -0.18 0.01 -0.09 -0.04 7.28 6.98 2x7xB1 PHE 176 HE2 -0.03 0.01 -0.15 -0.04 7.38 7.18 2x7xB1 PHE 176 HZ 0.03 0.03 -0.18 -0.04 7.32 7.17 2x7xB1 MET 177 H -0.12 0.55 -0.10 -0.55 8.47 8.26 2x7xB1 MET 177 HA -0.31 0.02 0.37 -0.75 4.52 3.85 2x7xB1 MET 177 HB2 -0.18 0.09 0.08 -0.04 2.15 2.10 2x7xB1 MET 177 HB3 -0.10 0.00 -0.04 -0.04 2.03 1.85 2x7xB1 MET 177 HG2 -0.57 0.14 0.01 -0.04 2.63 2.17 2x7xB1 MET 177 HG3 -0.15 -0.03 -0.03 -0.04 2.56 2.31 2x7xB1 MET 177 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 2x7xB1 ALA 178 H -0.18 0.35 -0.44 -0.55 8.40 7.59 2x7xB1 ALA 178 HA -0.04 0.03 0.35 -0.75 4.34 3.92 2x7xB1 ALA 178 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 2x7xB1 ALA 179 H -0.16 0.42 -0.09 -0.55 8.40 8.02 2x7xB1 ALA 179 HA -0.00 0.02 0.40 -0.75 4.34 4.01 2x7xB1 ALA 179 HB3 -0.10 -0.02 0.10 -0.04 1.41 1.35 2x7xB1 ILE 180 H -0.35 0.57 -0.06 -0.55 8.25 7.85 2x7xB1 ILE 180 HA 0.02 0.08 0.32 -0.75 4.18 3.84 2x7xB1 ILE 180 HB -0.20 0.05 0.02 -0.04 1.89 1.72 2x7xB1 ILE 180 HG12 -0.81 0.01 -0.12 -0.04 1.49 0.52 2x7xB1 ILE 180 HG13 -0.25 0.13 -0.26 -0.04 1.21 0.78 2x7xB1 ILE 180 HG23 -0.64 0.02 -0.06 -0.04 0.93 0.21 2x7xB1 ILE 180 HD13 -0.17 -0.00 -0.18 -0.04 0.88 0.48 2x7xB1 SER 181 H -0.08 0.35 -0.54 -0.55 8.46 7.64 2x7xB1 SER 181 HA -0.03 0.06 0.48 -0.75 4.49 4.24 2x7xB1 SER 181 HB2 -0.03 -0.10 0.05 -0.04 3.95 3.82 2x7xB1 SER 181 HB3 -0.05 0.07 0.10 -0.04 3.93 4.01 2x7xB1 LYS 182 H 0.02 0.38 -0.31 -0.55 8.42 7.95 2x7xB1 LYS 182 HA -0.12 0.06 0.48 -0.75 4.32 3.99 2x7xB1 LYS 182 HB2 -0.14 0.13 0.09 -0.04 1.87 1.91 2x7xB1 LYS 182 HB3 -0.29 -0.07 0.16 -0.04 1.79 1.54 2x7xB1 LYS 182 HG2 -0.07 -0.03 -0.03 -0.04 1.46 1.28 2x7xB1 LYS 182 HG3 -0.04 0.17 0.06 -0.04 1.46 1.62 2x7xB1 LYS 182 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.61 2x7xB1 LYS 182 HD3 -0.08 -0.04 0.02 -0.04 1.68 1.53 2x7xB1 LYS 182 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.85 2x7xB1 LYS 182 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2x7xB1 PHE 183 H 0.13 0.41 -0.76 -0.55 8.34 7.57 2x7xB1 PHE 183 HA -0.04 0.18 0.92 -0.75 4.62 4.93 2x7xB1 PHE 183 HB2 -0.07 0.06 0.14 -0.04 3.15 3.24 2x7xB1 PHE 183 HB3 -0.04 -0.01 0.06 -0.04 3.06 3.02 2x7xB1 PHE 183 HD2 -0.06 0.06 -0.07 -0.04 7.28 7.18 2x7xB1 PHE 183 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.19 2x7xB1 PHE 183 HZ -0.03 -0.05 -0.08 -0.04 7.32 7.12 2x7xB1 PRO 184 HA 0.01 0.12 0.35 -0.51 4.44 4.41 2x7xB1 PRO 184 HB2 0.00 0.01 -0.03 -0.04 2.28 2.23 2x7xB1 PRO 184 HB3 -0.01 0.00 0.10 -0.04 2.02 2.08 2x7xB1 PRO 184 HG2 -0.01 0.01 0.08 -0.04 2.03 2.08 2x7xB1 PRO 184 HG3 -0.03 0.01 0.06 -0.04 2.03 2.02 2x7xB1 PRO 184 HD2 -0.07 0.15 0.19 -0.04 3.68 3.90 2x7xB1 PRO 184 HD3 -0.07 0.16 -0.13 -0.04 3.65 3.58 2x7xB1 ASP 185 H 0.08 0.11 -0.34 -0.55 8.40 7.70 2x7xB1 ASP 185 HA 0.02 0.12 0.71 -0.75 4.63 4.73 2x7xB1 ASP 185 HB2 0.05 0.35 0.22 -0.04 2.71 3.29 2x7xB1 ASP 185 HB3 0.02 -0.13 0.26 -0.04 2.70 2.81 2x7xB1 ILE 186 H 0.06 0.49 -0.23 -0.55 8.25 8.03 2x7xB1 ILE 186 HA -0.01 0.19 0.86 -0.75 4.18 4.47 2x7xB1 ILE 186 HB 0.01 0.20 0.14 -0.04 1.89 2.20 2x7xB1 ILE 186 HG12 -0.00 0.07 -0.43 -0.04 1.49 1.08 2x7xB1 ILE 186 HG13 -0.25 -0.07 -0.14 -0.04 1.21 0.71 2x7xB1 ILE 186 HG23 -0.07 -0.04 -0.26 -0.04 0.93 0.51 2x7xB1 ILE 186 HD13 -0.09 -0.03 -0.40 -0.04 0.88 0.32 2x7xB1 LYS 187 H -0.00 0.56 0.31 -0.55 8.42 8.73 2x7xB1 LYS 187 HA 0.01 0.22 0.97 -0.75 4.32 4.77 2x7xB1 LYS 187 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.80 2x7xB1 LYS 187 HB3 -0.00 0.02 -0.08 -0.04 1.79 1.69 2x7xB1 LYS 187 HG2 0.00 0.05 -0.27 -0.04 1.46 1.20 2x7xB1 LYS 187 HG3 -0.00 -0.04 -0.06 -0.04 1.46 1.32 2x7xB1 LYS 187 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.56 2x7xB1 LYS 187 HD3 0.01 0.09 -0.06 -0.04 1.68 1.67 2x7xB1 LYS 187 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.90 2x7xB1 LYS 187 HE3 0.01 0.26 -0.06 -0.04 2.99 3.16 2x7xB1 LEU 188 H 0.04 0.21 0.10 -0.55 8.37 8.17 2x7xB1 LEU 188 HA 0.09 0.18 0.96 -0.75 4.35 4.82 2x7xB1 LEU 188 HB2 0.23 -0.01 0.03 -0.04 1.64 1.85 2x7xB1 LEU 188 HB3 0.11 0.01 0.15 -0.04 1.64 1.87 2x7xB1 LEU 188 HG 0.08 -0.00 -0.28 -0.04 1.64 1.40 2x7xB1 LEU 188 HD13 0.14 0.08 -0.04 -0.04 0.93 1.07 2x7xB1 LEU 188 HD23 0.27 -0.03 -0.08 -0.04 0.89 1.01 2x7xB1 ILE 189 H -0.04 0.54 0.25 -0.55 8.25 8.45 2x7xB1 ILE 189 HA -0.07 0.19 0.75 -0.75 4.18 4.30 2x7xB1 ILE 189 HB -0.41 0.01 0.05 -0.04 1.89 1.50 2x7xB1 ILE 189 HG12 -0.13 -0.06 -0.02 -0.04 1.49 1.23 2x7xB1 ILE 189 HG13 -0.27 -0.03 -0.06 -0.04 1.21 0.82 2x7xB1 ILE 189 HG23 -0.08 0.00 -0.07 -0.04 0.93 0.75 2x7xB1 ILE 189 HD13 -0.43 0.01 -0.08 -0.04 0.88 0.34 2x7xB1 ASP 190 H -0.07 0.26 0.23 -0.55 8.40 8.28 2x7xB1 ASP 190 HA 0.00 0.14 0.52 -0.75 4.63 4.54 2x7xB1 ASP 190 HB2 -0.07 0.08 -0.23 -0.04 2.71 2.44 2x7xB1 ASP 190 HB3 0.02 -0.08 -0.06 -0.04 2.70 2.53 2x7xB1 LYS 191 H -0.02 0.34 0.19 -0.55 8.42 8.38 2x7xB1 LYS 191 HA -0.09 0.34 0.93 -0.75 4.32 4.74 2x7xB1 LYS 191 HB2 -0.03 0.06 -0.23 -0.04 1.87 1.63 2x7xB1 LYS 191 HB3 -0.07 0.01 -0.01 -0.04 1.79 1.68 2x7xB1 LYS 191 HG2 -0.21 -0.06 -0.16 -0.04 1.46 0.99 2x7xB1 LYS 191 HG3 -0.18 -0.02 0.03 -0.04 1.46 1.24 2x7xB1 LYS 191 HD2 -0.51 -0.05 -0.06 -0.04 1.69 1.02 2x7xB1 LYS 191 HD3 -0.08 0.06 -0.07 -0.04 1.68 1.55 2x7xB1 LYS 191 HE2 -0.21 0.04 -0.06 -0.04 2.99 2.72 2x7xB1 LYS 191 HE3 -0.15 0.02 -0.09 -0.04 2.99 2.73 2x7xB1 ALA 192 H -0.17 0.41 0.37 -0.55 8.40 8.46 2x7xB1 ALA 192 HA -0.12 0.14 0.61 -0.75 4.34 4.22 2x7xB1 ALA 192 HB3 -0.08 0.04 -0.03 -0.04 1.41 1.30 2x7xB1 ASP 193 H -0.14 0.25 0.13 -0.55 8.40 8.09 2x7xB1 ASP 193 HA -0.30 0.11 0.75 -0.75 4.63 4.43 2x7xB1 ASP 193 HB2 -0.19 0.06 0.11 -0.04 2.71 2.66 2x7xB1 ASP 193 HB3 -0.14 0.08 0.23 -0.04 2.70 2.82 2x7xB1 ALA 194 H -0.32 0.64 0.26 -0.55 8.40 8.44 2x7xB1 ALA 194 HA -0.12 0.17 0.43 -0.75 4.34 4.07 2x7xB1 ALA 194 HB3 -0.15 0.03 -0.02 -0.04 1.41 1.23 2x7xB1 ALA 195 H -0.32 0.16 -0.34 -0.55 8.40 7.35 2x7xB1 ALA 195 HA -0.33 -0.09 0.17 -0.75 4.34 3.33 2x7xB1 ALA 195 HB3 -0.06 0.07 -0.04 -0.04 1.41 1.34 2x7xB1 TRP 196 H -0.39 0.10 -0.22 -0.55 7.97 6.92 2x7xB1 TRP 196 HA -0.06 -0.07 0.24 -0.75 4.62 3.98 2x7xB1 TRP 196 HB2 -0.04 0.36 0.17 -0.04 3.23 3.68 2x7xB1 TRP 196 HB3 -0.05 -0.05 0.20 -0.04 3.23 3.28 2x7xB1 TRP 196 HD1 -0.04 0.17 -0.07 -0.04 7.22 7.25 2x7xB1 TRP 196 HE1 -0.04 0.16 0.06 -0.04 10.20 10.34 2x7xB1 TRP 196 HE3 -0.08 -0.04 -0.04 -0.04 7.59 7.39 2x7xB1 TRP 196 HZ2 -0.06 -0.04 -0.02 -0.04 7.44 7.28 2x7xB1 TRP 196 HZ3 -0.10 0.26 -0.14 -0.04 7.13 7.10 2x7xB1 TRP 196 HH2 -0.13 0.07 -0.14 -0.04 7.19 6.94 2x7xB1 GLU 197 H 0.04 0.56 -0.24 -0.55 8.60 8.41 2x7xB1 GLU 197 HA 0.09 0.13 0.94 -0.75 4.29 4.69 2x7xB1 GLU 197 HB2 0.04 0.11 -0.01 -0.04 2.09 2.20 2x7xB1 GLU 197 HB3 0.05 -0.10 0.05 -0.04 1.99 1.95 2x7xB1 GLU 197 HG2 0.14 0.18 -0.19 -0.04 2.34 2.42 2x7xB1 GLU 197 HG3 0.07 0.05 -0.02 -0.04 2.34 2.40 2x7xB1 ARG 198 H 0.04 0.16 0.08 -0.55 8.46 8.19 2x7xB1 ARG 198 HA 0.03 0.12 0.41 -0.75 4.34 4.15 2x7xB1 ARG 198 HB2 0.03 0.01 0.17 -0.04 1.90 2.07 2x7xB1 ARG 198 HB3 0.02 -0.02 0.11 -0.04 1.80 1.88 2x7xB1 ARG 198 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 2x7xB1 ARG 198 HG3 0.03 -0.04 0.02 -0.04 1.67 1.64 2x7xB1 ARG 198 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2x7xB1 ARG 198 HD3 0.02 0.04 -0.07 -0.04 3.22 3.17 2x7xB1 GLY 199 H 0.02 0.05 -0.11 -0.55 8.43 7.84 2x7xB1 GLY 199 HA2 0.01 0.10 0.31 -0.51 4.01 3.92 2x7xB1 GLY 199 HA3 0.01 0.09 0.29 -0.51 4.01 3.89 2x7xB1 PRO 200 HA -0.02 0.08 0.48 -0.51 4.44 4.47 2x7xB1 PRO 200 HB2 -0.05 0.05 0.06 -0.04 2.28 2.30 2x7xB1 PRO 200 HB3 -0.04 0.07 0.08 -0.04 2.02 2.08 2x7xB1 PRO 200 HG2 -0.02 0.11 -0.00 -0.04 2.03 2.08 2x7xB1 PRO 200 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 2x7xB1 PRO 200 HD2 0.00 0.06 -0.13 -0.04 3.68 3.58 2x7xB1 PRO 200 HD3 0.00 0.07 0.09 -0.04 3.65 3.77 2x7xB1 ALA 201 H -0.01 0.34 -0.39 -0.55 8.40 7.78 2x7xB1 ALA 201 HA -0.04 -0.04 0.30 -0.75 4.34 3.81 2x7xB1 ALA 201 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2x7xB1 GLU 202 H 0.00 0.51 -0.17 -0.55 8.60 8.41 2x7xB1 GLU 202 HA 0.02 0.12 0.25 -0.75 4.29 3.93 2x7xB1 GLU 202 HB2 0.01 0.00 0.15 -0.04 2.09 2.22 2x7xB1 GLU 202 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 2x7xB1 GLU 202 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.26 2x7xB1 GLU 202 HG3 0.02 0.08 0.14 -0.04 2.34 2.54 2x7xB1 ILE 203 H -0.01 0.28 -0.19 -0.55 8.25 7.78 2x7xB1 ILE 203 HA -0.01 0.10 0.51 -0.75 4.18 4.03 2x7xB1 ILE 203 HB -0.01 0.02 0.17 -0.04 1.89 2.02 2x7xB1 ILE 203 HG12 -0.01 0.02 0.01 -0.04 1.49 1.47 2x7xB1 ILE 203 HG13 -0.00 -0.02 -0.05 -0.04 1.21 1.10 2x7xB1 ILE 203 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 2x7xB1 ILE 203 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 2x7xB1 GLU 204 H -0.02 0.58 -0.03 -0.55 8.60 8.58 2x7xB1 GLU 204 HA -0.02 0.04 0.41 -0.75 4.29 3.97 2x7xB1 GLU 204 HB2 -0.04 0.05 0.06 -0.04 2.09 2.13 2x7xB1 GLU 204 HB3 -0.04 -0.04 -0.07 -0.04 1.99 1.79 2x7xB1 GLU 204 HG2 -0.05 -0.02 -0.02 -0.04 2.34 2.21 2x7xB1 GLU 204 HG3 -0.04 0.02 0.03 -0.04 2.34 2.31 2x7xB1 MET 205 H 0.00 0.63 -0.13 -0.55 8.47 8.43 2x7xB1 MET 205 HA 0.02 -0.01 0.36 -0.75 4.52 4.14 2x7xB1 MET 205 HB2 0.05 -0.01 0.09 -0.04 2.15 2.24 2x7xB1 MET 205 HB3 0.04 0.08 0.09 -0.04 2.03 2.20 2x7xB1 MET 205 HG2 0.12 0.14 0.03 -0.04 2.63 2.88 2x7xB1 MET 205 HG3 0.06 0.03 -0.22 -0.04 2.56 2.39 2x7xB1 MET 205 HE3 0.03 0.02 -0.15 -0.04 2.10 1.96 2x7xB1 ASP 206 H 0.01 0.41 -0.29 -0.55 8.40 7.99 2x7xB1 ASP 206 HA 0.01 0.03 0.31 -0.75 4.63 4.22 2x7xB1 ASP 206 HB2 0.00 0.28 0.26 -0.04 2.71 3.21 2x7xB1 ASP 206 HB3 -0.00 0.06 0.10 -0.04 2.70 2.81 2x7xB1 SER 207 H -0.01 0.45 -0.19 -0.55 8.46 8.16 2x7xB1 SER 207 HA -0.02 0.03 0.49 -0.75 4.49 4.23 2x7xB1 SER 207 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.96 2x7xB1 SER 207 HB3 -0.01 0.10 0.16 -0.04 3.93 4.13 2x7xB1 MET 208 H 0.01 0.53 -0.10 -0.55 8.47 8.37 2x7xB1 MET 208 HA 0.06 -0.03 0.31 -0.75 4.52 4.11 2x7xB1 MET 208 HB2 0.05 0.10 0.15 -0.04 2.15 2.41 2x7xB1 MET 208 HB3 0.12 -0.02 -0.07 -0.04 2.03 2.01 2x7xB1 MET 208 HG2 0.11 -0.04 -0.06 -0.04 2.63 2.60 2x7xB1 MET 208 HG3 0.03 0.07 -0.03 -0.04 2.56 2.59 2x7xB1 MET 208 HE3 -0.03 0.00 -0.28 -0.04 2.10 1.75 2x7xB1 LEU 209 H 0.02 0.65 -0.19 -0.55 8.37 8.30 2x7xB1 LEU 209 HA 0.04 0.10 0.33 -0.75 4.35 4.05 2x7xB1 LEU 209 HB2 0.01 0.11 0.03 -0.04 1.64 1.76 2x7xB1 LEU 209 HB3 0.01 0.01 -0.08 -0.04 1.64 1.53 2x7xB1 LEU 209 HG 0.03 -0.05 -0.12 -0.04 1.64 1.46 2x7xB1 LEU 209 HD13 0.02 -0.04 -0.33 -0.04 0.93 0.55 2x7xB1 LEU 209 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2x7xB1 ARG 210 H -0.02 0.33 -0.37 -0.55 8.46 7.85 2x7xB1 ARG 210 HA -0.02 0.07 0.42 -0.75 4.34 4.06 2x7xB1 ARG 210 HB2 -0.03 0.12 0.16 -0.04 1.90 2.11 2x7xB1 ARG 210 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 2x7xB1 ARG 210 HG2 -0.02 0.01 0.07 -0.04 1.67 1.68 2x7xB1 ARG 210 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.61 2x7xB1 ARG 210 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2x7xB1 ARG 210 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.11 2x7xB1 ARG 211 H -0.12 0.36 -0.11 -0.55 8.46 8.04 2x7xB1 ARG 211 HA -0.15 0.08 0.61 -0.75 4.34 4.12 2x7xB1 ARG 211 HB2 -0.41 0.05 0.05 -0.04 1.90 1.55 2x7xB1 ARG 211 HB3 -0.45 -0.05 0.07 -0.04 1.80 1.32 2x7xB1 ARG 211 HG2 -0.12 -0.02 -0.00 -0.04 1.67 1.48 2x7xB1 ARG 211 HG3 -0.11 0.03 -0.02 -0.04 1.67 1.52 2x7xB1 ARG 211 HD2 -0.12 -0.02 -0.00 -0.04 3.22 3.04 2x7xB1 ARG 211 HD3 -0.07 -0.06 -0.01 -0.04 3.22 3.04 2x7xB1 HIS 212 H -0.06 0.39 -0.33 -0.55 8.41 7.87 2x7xB1 HIS 212 HA -0.00 0.17 0.95 -0.75 4.63 4.99 2x7xB1 HIS 212 HB2 -0.01 0.05 0.00 -0.04 3.26 3.27 2x7xB1 HIS 212 HB3 -0.01 -0.03 -0.12 -0.04 3.20 3.00 2x7xB1 HIS 212 HD2 -0.01 -0.08 -0.06 -0.04 6.97 6.78 2x7xB1 HIS 212 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2x7xB1 PRO 213 HA 0.02 0.15 0.40 -0.51 4.44 4.50 2x7xB1 PRO 213 HB2 0.02 -0.01 -0.04 -0.04 2.28 2.20 2x7xB1 PRO 213 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2x7xB1 PRO 213 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 2x7xB1 PRO 213 HG3 0.01 0.08 0.00 -0.04 2.03 2.08 2x7xB1 PRO 213 HD2 0.08 0.02 0.17 -0.04 3.68 3.90 2x7xB1 PRO 213 HD3 0.04 0.34 0.06 -0.04 3.65 4.05 2x7xB1 LYS 214 H 0.05 0.12 -0.21 -0.55 8.42 7.83 2x7xB1 LYS 214 HA 0.01 0.22 0.94 -0.75 4.32 4.74 2x7xB1 LYS 214 HB2 0.01 -0.00 -0.05 -0.04 1.87 1.78 2x7xB1 LYS 214 HB3 0.01 -0.04 0.13 -0.04 1.79 1.84 2x7xB1 LYS 214 HG2 -0.00 -0.07 -0.18 -0.04 1.46 1.16 2x7xB1 LYS 214 HG3 0.00 0.09 -0.01 -0.04 1.46 1.50 2x7xB1 LYS 214 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 2x7xB1 LYS 214 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 2x7xB1 LYS 214 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.99 2x7xB1 LYS 214 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2x7xB1 ILE 215 H -0.00 0.34 0.00 -0.55 8.25 8.04 2x7xB1 ILE 215 HA -0.03 0.08 0.79 -0.75 4.18 4.27 2x7xB1 ILE 215 HB -0.02 0.05 -0.02 -0.04 1.89 1.85 2x7xB1 ILE 215 HG12 -0.01 -0.05 -0.20 -0.04 1.49 1.19 2x7xB1 ILE 215 HG13 0.05 0.09 -0.49 -0.04 1.21 0.82 2x7xB1 ILE 215 HG23 -0.06 -0.05 -0.22 -0.04 0.93 0.56 2x7xB1 ILE 215 HD13 0.05 0.01 -0.22 -0.04 0.88 0.68 2x7xB1 ASP 216 H -0.04 0.63 0.36 -0.55 8.40 8.80 2x7xB1 ASP 216 HA -0.04 0.35 0.80 -0.75 4.63 4.98 2x7xB1 ASP 216 HB2 -0.03 -0.01 0.16 -0.04 2.71 2.79 2x7xB1 ASP 216 HB3 -0.03 0.06 0.15 -0.04 2.70 2.84 2x7xB1 ALA 217 H -0.06 0.31 0.34 -0.55 8.40 8.44 2x7xB1 ALA 217 HA -0.14 0.13 0.72 -0.75 4.34 4.30 2x7xB1 ALA 217 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.29 2x7xB1 VAL 218 H -0.20 0.70 0.34 -0.55 8.24 8.52 2x7xB1 VAL 218 HA -0.05 0.24 1.05 -0.75 4.13 4.62 2x7xB1 VAL 218 HB -0.28 -0.03 0.18 -0.04 2.12 1.95 2x7xB1 VAL 218 HG13 0.12 -0.04 -0.25 -0.04 0.97 0.75 2x7xB1 VAL 218 HG23 -0.24 0.02 -0.19 -0.04 0.95 0.50 2x7xB1 TYR 219 H 0.06 0.93 0.37 -0.55 8.29 9.10 2x7xB1 TYR 219 HA -0.03 0.15 0.91 -0.75 4.56 4.83 2x7xB1 TYR 219 HB2 -0.25 0.05 -0.02 -0.04 3.06 2.80 2x7xB1 TYR 219 HB3 -0.31 -0.02 0.20 -0.04 2.98 2.81 2x7xB1 TYR 219 HD2 -0.80 0.08 -0.10 -0.04 7.15 6.29 2x7xB1 TYR 219 HE2 -0.23 0.06 -0.14 -0.04 6.85 6.50 2x7xB1 ALA 220 H 0.26 0.87 0.34 -0.55 8.40 9.33 2x7xB1 ALA 220 HA -0.06 0.14 0.93 -0.75 4.34 4.60 2x7xB1 ALA 220 HB3 0.11 -0.02 0.05 -0.04 1.41 1.51 2x7xB1 HIS 221 H -0.07 0.49 0.26 -0.55 8.41 8.55 2x7xB1 HIS 221 HA -0.14 0.17 0.36 -0.75 4.63 4.27 2x7xB1 HIS 221 HB2 -0.33 0.02 0.11 -0.04 3.26 3.02 2x7xB1 HIS 221 HB3 -0.02 -0.07 0.07 -0.04 3.20 3.14 2x7xB1 HIS 221 HD2 -1.13 0.07 -0.33 -0.04 6.97 5.54 2x7xB1 HIS 221 HE1 -0.16 0.38 0.08 -0.04 7.75 8.01 2x7xB1 ASN 222 H 0.14 0.10 -0.13 -0.55 8.53 8.09 2x7xB1 ASN 222 HA 0.10 0.23 0.45 -0.75 4.76 4.79 2x7xB1 ASN 222 HB2 0.01 0.00 0.29 -0.04 2.88 3.15 2x7xB1 ASN 222 HB3 0.20 0.18 0.01 -0.04 2.79 3.14 2x7xB1 ASN 222 HD21 0.23 0.62 0.15 -0.04 7.03 7.99 2x7xB1 ASN 222 HD22 0.01 0.02 0.07 -0.04 7.74 7.79 2x7xB1 ASP 223 H 0.07 0.37 0.32 -0.55 8.40 8.61 2x7xB1 ASP 223 HA 0.07 0.14 0.52 -0.75 4.63 4.61 2x7xB1 ASP 223 HB2 0.08 -0.01 0.19 -0.04 2.71 2.93 2x7xB1 ASP 223 HB3 0.06 0.06 0.17 -0.04 2.70 2.95 2x7xB1 ARG 224 H 0.08 -0.08 -0.44 -0.55 8.46 7.47 2x7xB1 ARG 224 HA 0.05 0.30 0.90 -0.75 4.34 4.83 2x7xB1 ARG 224 HB2 0.09 0.09 0.10 -0.04 1.90 2.14 2x7xB1 ARG 224 HB3 0.06 -0.06 0.11 -0.04 1.80 1.87 2x7xB1 ARG 224 HG2 0.05 0.16 -0.00 -0.04 1.67 1.84 2x7xB1 ARG 224 HG3 0.06 -0.13 -0.06 -0.04 1.67 1.51 2x7xB1 ARG 224 HD2 0.05 0.06 0.09 -0.04 3.22 3.38 2x7xB1 ARG 224 HD3 0.06 -0.11 0.07 -0.04 3.22 3.20 2x7xB1 ILE 225 H 0.10 -0.05 -0.17 -0.55 8.25 7.58 2x7xB1 ILE 225 HA 0.04 0.16 0.26 -0.75 4.18 3.89 2x7xB1 ILE 225 HB 0.06 -0.11 0.08 -0.04 1.89 1.88 2x7xB1 ILE 225 HG12 -0.03 0.17 -0.15 -0.04 1.49 1.44 2x7xB1 ILE 225 HG13 0.09 -0.06 -0.44 -0.04 1.21 0.76 2x7xB1 ILE 225 HG23 -0.02 0.06 -0.10 -0.04 0.93 0.82 2x7xB1 ILE 225 HD13 -0.06 -0.03 -0.17 -0.04 0.88 0.57 2x7xB1 ALA 226 H 0.08 0.23 -0.21 -0.55 8.40 7.96 2x7xB1 ALA 226 HA 0.14 0.07 0.23 -0.75 4.34 4.03 2x7xB1 ALA 226 HB3 0.11 0.03 -0.06 -0.04 1.41 1.44 2x7xB1 PRO 227 HA -0.05 0.11 0.32 -0.51 4.44 4.31 2x7xB1 PRO 227 HB2 -0.00 0.06 -0.06 -0.04 2.28 2.23 2x7xB1 PRO 227 HB3 -0.05 0.04 0.02 -0.04 2.02 1.99 2x7xB1 PRO 227 HG2 0.02 0.10 0.02 -0.04 2.03 2.13 2x7xB1 PRO 227 HG3 0.01 0.13 0.07 -0.04 2.03 2.19 2x7xB1 PRO 227 HD2 0.04 -0.19 -0.83 -0.04 3.68 2.66 2x7xB1 PRO 227 HD3 0.02 0.13 -0.13 -0.04 3.65 3.63 2x7xB1 GLY 228 H 0.04 0.24 -0.44 -0.55 8.43 7.72 2x7xB1 GLY 228 HA2 0.03 0.03 0.48 -0.51 4.01 4.04 2x7xB1 GLY 228 HA3 0.03 0.09 0.29 -0.51 4.01 3.91 2x7xB1 ALA 229 H 0.08 0.40 -0.14 -0.55 8.40 8.20 2x7xB1 ALA 229 HA 0.10 0.05 0.34 -0.75 4.34 4.08 2x7xB1 ALA 229 HB3 0.24 0.01 0.01 -0.04 1.41 1.64 2x7xB1 TYR 230 H 0.03 0.60 -0.08 -0.55 8.29 8.29 2x7xB1 TYR 230 HA -0.61 0.06 0.35 -0.75 4.56 3.60 2x7xB1 TYR 230 HB2 -0.76 0.02 0.03 -0.04 3.06 2.31 2x7xB1 TYR 230 HB3 -0.27 0.03 0.09 -0.04 2.98 2.79 2x7xB1 TYR 230 HD2 -0.85 0.02 -0.10 -0.04 7.15 6.18 2x7xB1 TYR 230 HE2 -0.09 0.08 0.02 -0.04 6.85 6.82 2x7xB1 GLN 231 H 0.06 0.50 -0.24 -0.55 8.47 8.24 2x7xB1 GLN 231 HA -0.01 0.01 0.36 -0.75 4.36 3.97 2x7xB1 GLN 231 HB2 0.06 0.02 0.11 -0.04 2.15 2.30 2x7xB1 GLN 231 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2x7xB1 GLN 231 HG2 0.01 0.02 -0.12 -0.04 2.40 2.27 2x7xB1 GLN 231 HG3 0.02 -0.02 0.06 -0.04 2.39 2.41 2x7xB1 GLN 231 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2x7xB1 GLN 231 HE22 0.01 0.03 -0.04 -0.04 7.69 7.66 2x7xB1 ALA 232 H 0.01 0.40 -0.16 -0.55 8.40 8.10 2x7xB1 ALA 232 HA -0.00 0.02 0.47 -0.75 4.34 4.07 2x7xB1 ALA 232 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 2x7xB1 ALA 233 H -0.01 0.48 -0.23 -0.55 8.40 8.10 2x7xB1 ALA 233 HA 0.00 0.11 0.33 -0.75 4.34 4.02 2x7xB1 ALA 233 HB3 0.08 0.02 -0.12 -0.04 1.41 1.35 2x7xB1 LYS 234 H -0.29 0.77 0.04 -0.55 8.42 8.39 2x7xB1 LYS 234 HA -0.17 -0.14 0.45 -0.75 4.32 3.71 2x7xB1 LYS 234 HB2 -0.43 0.04 0.12 -0.04 1.87 1.56 2x7xB1 LYS 234 HB3 -0.10 0.06 0.13 -0.04 1.79 1.84 2x7xB1 LYS 234 HG2 -0.03 0.02 -0.08 -0.04 1.46 1.33 2x7xB1 LYS 234 HG3 -0.07 -0.05 0.07 -0.04 1.46 1.38 2x7xB1 MET 235 H -0.06 0.65 -0.19 -0.55 8.47 8.33 2x7xB1 MET 235 HA -0.02 0.02 0.40 -0.75 4.52 4.16 2x7xB1 MET 235 HB2 -0.02 0.13 0.12 -0.04 2.15 2.34 2x7xB1 MET 235 HB3 -0.01 -0.04 0.08 -0.04 2.03 2.02 2x7xB1 MET 235 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.57 2x7xB1 MET 235 HG3 -0.01 0.04 0.05 -0.04 2.56 2.60 2x7xB1 MET 235 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2x7xB1 ALA 236 H -0.03 0.31 -0.50 -0.55 8.40 7.63 2x7xB1 ALA 236 HA -0.01 0.13 0.83 -0.75 4.34 4.53 2x7xB1 ALA 236 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 2x7xB1 GLY 237 H -0.03 0.37 -0.30 -0.55 8.43 7.92 2x7xB1 GLY 237 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 2x7xB1 GLY 237 HA3 -0.01 0.04 0.47 -0.51 4.01 4.01 2x7xB1 ARG 238 H -0.03 0.41 0.02 -0.55 8.46 8.31 2x7xB1 ARG 238 HA 0.00 0.20 0.95 -0.75 4.34 4.74 2x7xB1 ARG 238 HB2 0.00 0.02 -0.11 -0.04 1.90 1.78 2x7xB1 ARG 238 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 2x7xB1 ARG 238 HG2 0.00 -0.02 0.00 -0.04 1.67 1.62 2x7xB1 ARG 238 HG3 -0.00 0.19 -0.51 -0.04 1.67 1.31 2x7xB1 ARG 238 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 2x7xB1 ARG 238 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.08 2x7xB1 GLU 239 H -0.05 0.13 -0.06 -0.55 8.60 8.07 2x7xB1 GLU 239 HA 0.11 0.10 0.26 -0.75 4.29 4.00 2x7xB1 GLU 239 HB2 -0.56 0.05 0.09 -0.04 2.09 1.63 2x7xB1 GLU 239 HB3 -0.39 -0.07 -0.03 -0.04 1.99 1.46 2x7xB1 GLU 239 HG2 0.03 0.09 -0.26 -0.04 2.34 2.17 2x7xB1 GLU 239 HG3 -0.12 0.01 -0.02 -0.04 2.34 2.17 2x7xB1 LYS 240 H 0.03 0.06 -0.31 -0.55 8.42 7.64 2x7xB1 LYS 240 HA 0.10 0.18 0.60 -0.75 4.32 4.45 2x7xB1 LYS 240 HB2 0.03 0.02 -0.01 -0.04 1.87 1.87 2x7xB1 LYS 240 HB3 0.04 0.03 0.08 -0.04 1.79 1.90 2x7xB1 LYS 240 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 2x7xB1 LYS 240 HG3 0.06 -0.09 -0.09 -0.04 1.46 1.30 2x7xB1 LYS 240 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.61 2x7xB1 LYS 240 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 2x7xB1 LYS 240 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2x7xB1 LYS 240 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2x7xB1 GLU 241 H 0.04 0.23 -0.34 -0.55 8.60 7.98 2x7xB1 GLU 241 HA 0.02 0.05 0.49 -0.75 4.29 4.09 2x7xB1 GLU 241 HB2 0.01 0.17 0.11 -0.04 2.09 2.33 2x7xB1 GLU 241 HB3 0.00 0.01 0.15 -0.04 1.99 2.10 2x7xB1 GLU 241 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2x7xB1 GLU 241 HG3 0.01 -0.14 0.05 -0.04 2.34 2.23 2x7xB1 MET 242 H 0.04 0.23 -0.39 -0.55 8.47 7.81 2x7xB1 MET 242 HA -0.05 0.31 0.89 -0.75 4.52 4.91 2x7xB1 MET 242 HB2 -0.23 -0.15 -0.40 -0.04 2.15 1.32 2x7xB1 MET 242 HB3 -0.11 0.26 -0.40 -0.04 2.03 1.73 2x7xB1 MET 242 HG2 -0.09 0.04 -0.13 -0.04 2.63 2.41 2x7xB1 MET 242 HG3 -0.97 -0.07 -0.39 -0.04 2.56 1.09 2x7xB1 MET 242 HE3 -0.01 0.07 -0.11 -0.04 2.10 2.01 2x7xB1 ILE 243 H -0.11 0.37 0.27 -0.55 8.25 8.23 2x7xB1 ILE 243 HA 0.12 0.23 0.96 -0.75 4.18 4.73 2x7xB1 ILE 243 HB 0.12 -0.11 0.07 -0.04 1.89 1.93 2x7xB1 ILE 243 HG12 -0.01 0.26 0.20 -0.04 1.49 1.89 2x7xB1 ILE 243 HG13 0.01 -0.18 -0.07 -0.04 1.21 0.93 2x7xB1 ILE 243 HG23 0.05 0.04 -0.05 -0.04 0.93 0.93 2x7xB1 ILE 243 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.86 2x7xB1 PHE 244 H 0.31 0.16 0.24 -0.55 8.34 8.50 2x7xB1 PHE 244 HA 0.10 0.24 1.06 -0.75 4.62 5.26 2x7xB1 PHE 244 HB2 0.11 0.06 0.25 -0.04 3.15 3.53 2x7xB1 PHE 244 HB3 0.10 -0.10 0.00 -0.04 3.06 3.02 2x7xB1 PHE 244 HD2 0.16 -0.02 -0.05 -0.04 7.28 7.32 2x7xB1 PHE 244 HE2 0.07 0.11 -0.20 -0.04 7.38 7.31 2x7xB1 PHE 244 HZ -0.05 0.00 -0.14 -0.04 7.32 7.09 2x7xB1 VAL 245 H 0.17 0.69 0.39 -0.55 8.24 8.93 2x7xB1 VAL 245 HA 0.10 0.26 1.06 -0.75 4.13 4.79 2x7xB1 VAL 245 HB 0.12 -0.02 0.15 -0.04 2.12 2.32 2x7xB1 VAL 245 HG13 0.09 0.00 -0.11 -0.04 0.97 0.91 2x7xB1 VAL 245 HG23 0.13 0.01 -0.20 -0.04 0.95 0.84 2x7xB1 GLY 246 H 0.11 0.57 0.38 -0.55 8.43 8.93 2x7xB1 GLY 246 HA2 0.17 0.34 0.86 -0.51 4.01 4.87 2x7xB1 GLY 246 HA3 0.12 -0.09 0.21 -0.51 4.01 3.74 2x7xB1 ILE 247 H 0.12 0.03 -0.10 -0.55 8.25 7.75 2x7xB1 ILE 247 HA 0.18 -0.03 0.81 -0.75 4.18 4.38 2x7xB1 ILE 247 HB 0.05 0.22 -0.05 -0.04 1.89 2.07 2x7xB1 ILE 247 HG12 0.11 -0.03 -0.02 -0.04 1.49 1.51 2x7xB1 ILE 247 HG13 0.19 0.11 -0.61 -0.04 1.21 0.86 2x7xB1 ILE 247 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.74 2x7xB1 ILE 247 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 2x7xB1 ASP 248 H 0.18 0.88 0.19 -0.55 8.40 9.10 2x7xB1 ASP 248 HA 0.30 0.06 0.45 -0.75 4.63 4.70 2x7xB1 ASP 248 HB2 0.12 0.03 0.67 -0.04 2.71 3.48 2x7xB1 ASP 248 HB3 0.28 -0.06 0.14 -0.04 2.70 3.02 2x7xB1 ALA 249 H 0.11 0.07 -0.15 -0.55 8.40 7.89 2x7xB1 ALA 249 HA 0.06 -0.06 0.16 -0.75 4.34 3.74 2x7xB1 ALA 249 HB3 0.05 0.04 -0.35 -0.04 1.41 1.11 2x7xB1 LEU 250 H 0.13 -0.12 -0.11 -0.55 8.37 7.73 2x7xB1 LEU 250 HA 0.06 0.21 0.52 -0.75 4.35 4.38 2x7xB1 LEU 250 HB2 0.09 -0.18 0.03 -0.04 1.64 1.54 2x7xB1 LEU 250 HB3 0.05 0.26 0.05 -0.04 1.64 1.95 2x7xB1 LEU 250 HG 0.31 -0.11 -0.04 -0.04 1.64 1.77 2x7xB1 LEU 250 HD13 0.19 -0.02 -0.11 -0.04 0.93 0.95 2x7xB1 LEU 250 HD23 -0.07 0.03 0.04 -0.04 0.89 0.85 2x7xB1 PRO 251 HA 0.02 0.05 0.62 -0.51 4.44 4.61 2x7xB1 PRO 251 HB2 0.00 0.05 0.03 -0.04 2.28 2.33 2x7xB1 PRO 251 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2x7xB1 PRO 251 HG2 -0.01 0.05 -0.00 -0.04 2.03 2.02 2x7xB1 PRO 251 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 2x7xB1 PRO 251 HD2 -0.01 0.04 0.22 -0.04 3.68 3.90 2x7xB1 PRO 251 HD3 0.00 0.21 0.20 -0.04 3.65 4.02 2x7xB1 GLY 252 H 0.01 0.09 0.05 -0.55 8.43 8.04 2x7xB1 GLY 252 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 2x7xB1 GLY 252 HA3 0.01 0.21 0.50 -0.51 4.01 4.22 2x7xB1 LYS 253 H 0.01 0.15 0.12 -0.55 8.42 8.14 2x7xB1 LYS 253 HA 0.00 0.02 0.42 -0.75 4.32 4.01 2x7xB1 LYS 253 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 2x7xB1 LYS 253 HB3 0.00 0.06 0.00 -0.04 1.79 1.81 2x7xB1 GLY 254 H -0.00 0.13 0.18 -0.55 8.43 8.19 2x7xB1 GLY 254 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 2x7xB1 GLY 254 HA3 0.01 0.09 0.35 -0.51 4.01 3.94 2x7xB1 ASN 255 H 0.01 0.28 -0.29 -0.55 8.53 7.98 2x7xB1 ASN 255 HA 0.04 0.24 0.94 -0.75 4.76 5.23 2x7xB1 ASN 255 HB2 0.04 0.21 -0.30 -0.04 2.88 2.78 2x7xB1 ASN 255 HB3 0.07 -0.33 0.09 -0.04 2.79 2.57 2x7xB1 ASN 255 HD21 0.04 -0.07 -0.11 -0.04 7.03 6.85 2x7xB1 ASN 255 HD22 0.04 0.54 -0.12 -0.04 7.74 8.16 2x7xB1 GLY 256 H 0.06 0.04 0.12 -0.55 8.43 8.10 2x7xB1 GLY 256 HA2 0.02 0.10 0.20 -0.51 4.01 3.83 2x7xB1 GLY 256 HA3 0.05 -0.11 0.29 -0.51 4.01 3.72 2x7xB1 LEU 257 H 0.03 0.52 -0.15 -0.55 8.37 8.22 2x7xB1 LEU 257 HA 0.00 0.05 0.36 -0.75 4.35 4.01 2x7xB1 LEU 257 HB2 0.02 0.08 -0.16 -0.04 1.64 1.53 2x7xB1 LEU 257 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 2x7xB1 LEU 257 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 2x7xB1 LEU 257 HD13 0.01 0.04 0.01 -0.04 0.93 0.94 2x7xB1 LEU 257 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.75 2x7xB1 GLU 258 H 0.01 0.19 -0.23 -0.55 8.60 8.01 2x7xB1 GLU 258 HA -0.00 0.07 0.39 -0.75 4.29 3.99 2x7xB1 GLU 258 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 2x7xB1 GLU 258 HB3 -0.01 0.09 0.08 -0.04 1.99 2.11 2x7xB1 GLU 258 HG2 -0.02 0.05 -0.13 -0.04 2.34 2.20 2x7xB1 GLU 258 HG3 -0.01 0.03 0.01 -0.04 2.34 2.34 2x7xB1 LEU 259 H -0.02 0.40 -0.22 -0.55 8.37 7.99 2x7xB1 LEU 259 HA -0.08 0.07 0.34 -0.75 4.35 3.93 2x7xB1 LEU 259 HB2 -0.03 0.08 -0.00 -0.04 1.64 1.64 2x7xB1 LEU 259 HB3 -0.09 -0.05 -0.09 -0.04 1.64 1.37 2x7xB1 LEU 259 HG -0.03 0.12 -0.20 -0.04 1.64 1.49 2x7xB1 LEU 259 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.69 2x7xB1 LEU 259 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.67 2x7xB1 VAL 260 H -0.02 0.42 -0.31 -0.55 8.24 7.77 2x7xB1 VAL 260 HA -0.02 0.33 0.57 -0.75 4.13 4.26 2x7xB1 VAL 260 HB -0.01 0.08 0.09 -0.04 2.12 2.23 2x7xB1 VAL 260 HG13 -0.01 0.01 -0.32 -0.04 0.97 0.61 2x7xB1 VAL 260 HG23 -0.03 0.03 -0.23 -0.04 0.95 0.68 2x7xB1 LEU 261 H -0.01 0.57 0.02 -0.55 8.37 8.41 2x7xB1 LEU 261 HA -0.01 -0.00 0.36 -0.75 4.35 3.95 2x7xB1 LEU 261 HB2 -0.01 0.05 0.18 -0.04 1.64 1.82 2x7xB1 LEU 261 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.60 2x7xB1 LEU 261 HG 0.01 0.05 0.02 -0.04 1.64 1.69 2x7xB1 LEU 261 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 2x7xB1 LEU 261 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2x7xB1 ASP 262 H -0.04 0.41 -0.38 -0.55 8.40 7.84 2x7xB1 ASP 262 HA -0.03 0.14 0.59 -0.75 4.63 4.58 2x7xB1 ASP 262 HB2 -0.07 -0.05 0.02 -0.04 2.71 2.57 2x7xB1 ASP 262 HB3 -0.05 -0.00 0.12 -0.04 2.70 2.72 2x7xB1 SER 263 H -0.03 0.54 -0.51 -0.55 8.46 7.92 2x7xB1 SER 263 HA -0.01 0.08 0.28 -0.75 4.49 4.09 2x7xB1 SER 263 HB2 -0.01 0.10 -0.47 -0.04 3.95 3.53 2x7xB1 SER 263 HB3 0.02 -0.02 0.16 -0.04 3.93 4.05 2x7xB1 VAL 264 H -0.14 0.31 -0.29 -0.55 8.24 7.57 2x7xB1 VAL 264 HA -0.58 0.16 0.70 -0.75 4.13 3.65 2x7xB1 VAL 264 HB -0.30 -0.05 0.07 -0.04 2.12 1.81 2x7xB1 VAL 264 HG13 -1.01 -0.04 -0.16 -0.04 0.97 -0.28 2x7xB1 VAL 264 HG23 -0.41 0.03 -0.07 -0.04 0.95 0.46 2x7xB1 LEU 265 H -0.10 0.43 -0.10 -0.55 8.37 8.06 2x7xB1 LEU 265 HA 0.08 0.13 0.70 -0.75 4.35 4.50 2x7xB1 LEU 265 HB2 -0.05 -0.09 -0.24 -0.04 1.64 1.22 2x7xB1 LEU 265 HB3 -0.01 -0.02 -0.25 -0.04 1.64 1.31 2x7xB1 LEU 265 HG 0.04 0.12 -0.19 -0.04 1.64 1.58 2x7xB1 LEU 265 HD13 0.12 0.03 -0.26 -0.04 0.93 0.78 2x7xB1 LEU 265 HD23 0.02 -0.04 -0.13 -0.04 0.89 0.69 2x7xB1 ASP 266 H 0.17 0.37 0.31 -0.55 8.40 8.71 2x7xB1 ASP 266 HA 0.08 0.12 0.71 -0.75 4.63 4.79 2x7xB1 ASP 266 HB2 0.17 0.02 0.15 -0.04 2.71 3.01 2x7xB1 ASP 266 HB3 0.17 -0.01 0.10 -0.04 2.70 2.92 2x7xB1 ALA 267 H 0.02 0.36 0.20 -0.55 8.40 8.44 2x7xB1 ALA 267 HA -0.16 0.30 0.80 -0.75 4.34 4.53 2x7xB1 ALA 267 HB3 -0.57 0.00 -0.07 -0.04 1.41 0.73 2x7xB1 THR 268 H -0.23 0.68 0.36 -0.55 8.28 8.54 2x7xB1 THR 268 HA 0.04 0.32 0.49 -0.75 4.39 4.49 2x7xB1 THR 268 HB 0.03 0.07 -0.11 -0.04 4.32 4.26 2x7xB1 THR 268 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 2x7xB1 PHE 269 H 0.24 0.22 0.17 -0.55 8.34 8.43 2x7xB1 PHE 269 HA 0.01 0.28 0.99 -0.75 4.62 5.14 2x7xB1 PHE 269 HB2 0.02 -0.03 0.09 -0.04 3.15 3.18 2x7xB1 PHE 269 HB3 0.04 0.06 -0.06 -0.04 3.06 3.07 2x7xB1 PHE 269 HD2 -0.02 0.03 -0.19 -0.04 7.28 7.06 2x7xB1 PHE 269 HE2 -0.10 0.03 -0.15 -0.04 7.38 7.12 2x7xB1 PHE 269 HZ -0.03 0.14 -0.29 -0.04 7.32 7.10 2x7xB1 ILE 270 H 0.15 0.55 0.26 -0.55 8.25 8.66 2x7xB1 ILE 270 HA 0.16 0.18 0.37 -0.75 4.18 4.14 2x7xB1 ILE 270 HB 0.11 -0.15 0.20 -0.04 1.89 2.01 2x7xB1 ILE 270 HG12 0.06 0.09 -0.02 -0.04 1.49 1.58 2x7xB1 ILE 270 HG13 0.04 -0.03 -0.07 -0.04 1.21 1.10 2x7xB1 ILE 270 HG23 0.09 0.02 -0.18 -0.04 0.93 0.82 2x7xB1 ILE 270 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 2x7xB1 TYR 271 H 0.34 0.43 0.20 -0.55 8.29 8.71 2x7xB1 TYR 271 HA 0.16 0.18 0.72 -0.75 4.56 4.87 2x7xB1 TYR 271 HB2 0.10 -0.06 0.02 -0.04 3.06 3.07 2x7xB1 TYR 271 HB3 0.24 -0.08 0.23 -0.04 2.98 3.34 2x7xB1 TYR 271 HD2 -0.25 -0.01 -0.01 -0.04 7.15 6.84 2x7xB1 TYR 271 HE2 -0.29 -0.03 -0.05 -0.04 6.85 6.44 2x7xB1 PRO 272 HA -0.01 0.02 0.28 -0.51 4.44 4.21 2x7xB1 PRO 272 HB2 -0.08 -0.03 -0.12 -0.04 2.28 2.01 2x7xB1 PRO 272 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 2x7xB1 PRO 272 HG2 -0.08 -0.03 -0.10 -0.04 2.03 1.77 2x7xB1 PRO 272 HG3 -0.00 0.18 -0.06 -0.04 2.03 2.12 2x7xB1 PRO 272 HD2 -0.01 -0.02 0.03 -0.04 3.68 3.63 2x7xB1 PRO 272 HD3 0.10 0.35 -0.11 -0.04 3.65 3.95 2x7xB1 THR 273 H -0.25 0.06 0.17 -0.55 8.28 7.72 2x7xB1 THR 273 HA -0.62 0.20 0.73 -0.75 4.39 3.95 2x7xB1 THR 273 HB -0.68 -0.03 0.03 -0.04 4.32 3.60 2x7xB1 THR 273 HG23 -1.48 0.03 0.04 -0.04 1.22 -0.23 2x7xB1 ASN 274 H -0.20 0.06 0.08 -0.55 8.53 7.92 2x7xB1 ASN 274 HA -0.14 0.03 0.33 -0.75 4.76 4.23 2x7xB1 ASN 274 HB2 -0.12 0.14 -0.28 -0.04 2.88 2.58 2x7xB1 ASN 274 HB3 -0.10 -0.05 0.14 -0.04 2.79 2.74 2x7xB1 ASN 274 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.95 2x7xB1 ASN 274 HD22 -0.07 0.05 -0.08 -0.04 7.74 7.59 2x7xB1 GLY 275 H -0.20 0.07 -0.20 -0.55 8.43 7.56 2x7xB1 GLY 275 HA2 -0.15 0.12 0.33 -0.51 4.01 3.81 2x7xB1 GLY 275 HA3 -0.15 0.10 0.22 -0.51 4.01 3.67 2x7xB1 ASP 276 H -0.11 -0.02 -0.41 -0.55 8.40 7.31 2x7xB1 ASP 276 HA -0.07 0.18 0.38 -0.75 4.63 4.37 2x7xB1 ASP 276 HB2 -0.10 0.11 -0.02 -0.04 2.71 2.66 2x7xB1 ASP 276 HB3 -0.09 0.06 0.04 -0.04 2.70 2.66 2x7xB1 LYS 277 H -0.09 0.10 -0.18 -0.55 8.42 7.70 2x7xB1 LYS 277 HA -0.06 0.10 0.39 -0.75 4.32 3.99 2x7xB1 LYS 277 HB2 -0.09 0.12 0.10 -0.04 1.87 1.96 2x7xB1 LYS 277 HB3 -0.07 0.04 -0.03 -0.04 1.79 1.70 2x7xB1 LYS 277 HG2 -0.07 -0.09 -0.01 -0.04 1.46 1.25 2x7xB1 LYS 277 HG3 -0.06 -0.04 -0.00 -0.04 1.46 1.31 2x7xB1 LYS 277 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 2x7xB1 LYS 277 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.64 2x7xB1 LYS 277 HE2 -0.04 0.07 -0.04 -0.04 2.99 2.94 2x7xB1 LYS 277 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.79 2x7xB1 VAL 278 H -0.10 0.33 -0.25 -0.55 8.24 7.67 2x7xB1 VAL 278 HA -0.11 0.06 0.33 -0.75 4.13 3.65 2x7xB1 VAL 278 HB -0.11 0.10 0.11 -0.04 2.12 2.18 2x7xB1 VAL 278 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.66 2x7xB1 VAL 278 HG23 -0.13 0.04 -0.07 -0.04 0.95 0.75 2x7xB1 LEU 279 H -0.09 0.51 -0.15 -0.55 8.37 8.09 2x7xB1 LEU 279 HA -0.14 0.04 0.52 -0.75 4.35 4.02 2x7xB1 LEU 279 HB2 -0.08 -0.02 0.09 -0.04 1.64 1.58 2x7xB1 LEU 279 HB3 -0.06 0.07 0.05 -0.04 1.64 1.65 2x7xB1 LEU 279 HG -0.24 -0.05 -0.12 -0.04 1.64 1.20 2x7xB1 LEU 279 HD13 -0.12 -0.00 -0.07 -0.04 0.93 0.69 2x7xB1 LEU 279 HD23 -0.02 0.06 -0.25 -0.04 0.89 0.64 2x7xB1 GLN 280 H -0.07 0.54 -0.09 -0.55 8.47 8.30 2x7xB1 GLN 280 HA -0.07 0.05 0.47 -0.75 4.36 4.06 2x7xB1 GLN 280 HB2 -0.03 0.04 0.11 -0.04 2.15 2.22 2x7xB1 GLN 280 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.96 2x7xB1 GLN 280 HG2 0.10 0.01 0.01 -0.04 2.40 2.48 2x7xB1 GLN 280 HG3 0.03 0.07 0.05 -0.04 2.39 2.50 2x7xB1 GLN 280 HE21 -0.08 -0.08 -0.10 -0.04 6.97 6.67 2x7xB1 GLN 280 HE22 -0.07 0.04 -0.06 -0.04 7.69 7.57 2x7xB1 LEU 281 H -0.09 0.41 -0.40 -0.55 8.37 7.74 2x7xB1 LEU 281 HA -0.06 0.07 0.47 -0.75 4.35 4.08 2x7xB1 LEU 281 HB2 -0.06 -0.01 0.03 -0.04 1.64 1.56 2x7xB1 LEU 281 HB3 -0.10 0.11 0.08 -0.04 1.64 1.70 2x7xB1 LEU 281 HG -0.12 -0.00 -0.30 -0.04 1.64 1.18 2x7xB1 LEU 281 HD13 0.04 0.02 -0.04 -0.04 0.93 0.90 2x7xB1 LEU 281 HD23 -0.05 -0.02 -0.18 -0.04 0.89 0.59 2x7xB1 ALA 282 H -0.15 0.37 -0.16 -0.55 8.40 7.91 2x7xB1 ALA 282 HA -0.20 0.02 0.38 -0.75 4.34 3.78 2x7xB1 ALA 282 HB3 -0.20 0.03 0.05 -0.04 1.41 1.25 2x7xB1 MET 283 H -0.27 0.57 -0.21 -0.55 8.47 8.02 2x7xB1 MET 283 HA -0.37 0.02 0.29 -0.75 4.52 3.70 2x7xB1 MET 283 HB2 -0.37 0.05 0.10 -0.04 2.15 1.89 2x7xB1 MET 283 HB3 -0.35 -0.01 -0.03 -0.04 2.03 1.60 2x7xB1 MET 283 HG2 -0.75 0.11 -0.06 -0.04 2.63 1.88 2x7xB1 MET 283 HG3 -2.16 -0.01 -0.06 -0.04 2.56 0.28 2x7xB1 MET 283 HE3 -0.23 0.01 -0.06 -0.04 2.10 1.78 2x7xB1 ASP 284 H -0.13 0.49 -0.26 -0.55 8.40 7.96 2x7xB1 ASP 284 HA -0.02 -0.03 0.36 -0.75 4.63 4.18 2x7xB1 ASP 284 HB2 -0.05 0.07 0.10 -0.04 2.71 2.79 2x7xB1 ASP 284 HB3 0.05 0.11 -0.21 -0.04 2.70 2.62 2x7xB1 ILE 285 H -0.24 0.39 -0.34 -0.55 8.25 7.52 2x7xB1 ILE 285 HA -0.27 0.10 0.42 -0.75 4.18 3.68 2x7xB1 ILE 285 HB -0.30 0.08 0.12 -0.04 1.89 1.75 2x7xB1 ILE 285 HG12 -1.53 -0.03 -0.07 -0.04 1.49 -0.17 2x7xB1 ILE 285 HG13 -0.85 0.01 -0.09 -0.04 1.21 0.25 2x7xB1 ILE 285 HG23 -0.22 -0.02 -0.11 -0.04 0.93 0.54 2x7xB1 ILE 285 HD13 -0.38 -0.02 -0.17 -0.04 0.88 0.27 2x7xB1 LEU 286 H -0.26 0.50 -0.03 -0.55 8.37 8.03 2x7xB1 LEU 286 HA -0.19 0.08 0.46 -0.75 4.35 3.95 2x7xB1 LEU 286 HB2 -0.57 0.02 0.09 -0.04 1.64 1.14 2x7xB1 LEU 286 HB3 -1.20 -0.02 0.00 -0.04 1.64 0.39 2x7xB1 LEU 286 HG -0.34 0.04 -0.00 -0.04 1.64 1.30 2x7xB1 LEU 286 HD13 -0.68 -0.04 -0.17 -0.04 0.93 0.00 2x7xB1 LEU 286 HD23 -0.24 0.01 -0.06 -0.04 0.89 0.56 2x7xB1 GLU 287 H -0.13 0.63 -0.18 -0.55 8.60 8.38 2x7xB1 GLU 287 HA 0.08 0.08 0.57 -0.75 4.29 4.27 2x7xB1 GLU 287 HB2 -0.00 0.10 0.08 -0.04 2.09 2.22 2x7xB1 GLU 287 HB3 0.05 -0.08 0.10 -0.04 1.99 2.03 2x7xB1 GLU 287 HG2 0.12 -0.03 0.02 -0.04 2.34 2.40 2x7xB1 GLU 287 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 2x7xB1 LYS 288 H -0.01 0.30 -0.77 -0.55 8.42 7.39 2x7xB1 LYS 288 HA 0.06 0.09 0.30 -0.75 4.32 4.01 2x7xB1 LYS 288 HB2 0.05 0.10 -0.04 -0.04 1.87 1.94 2x7xB1 LYS 288 HB3 0.05 -0.11 0.19 -0.04 1.79 1.88 2x7xB1 LYS 288 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 2x7xB1 LYS 288 HG3 0.06 0.15 -0.18 -0.04 1.46 1.44 2x7xB1 LYS 289 H 0.04 0.26 -0.29 -0.55 8.42 7.88 2x7xB1 LYS 289 HA 0.05 0.06 0.66 -0.75 4.32 4.34 2x7xB1 LYS 289 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 2x7xB1 LYS 289 HB3 0.05 -0.01 0.09 -0.04 1.79 1.87 2x7xB1 LYS 289 HG2 0.04 -0.03 0.00 -0.04 1.46 1.43 2x7xB1 LYS 289 HG3 0.04 0.09 -0.12 -0.04 1.46 1.44 2x7xB1 LYS 289 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 2x7xB1 LYS 289 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 2x7xB1 LYS 289 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2x7xB1 LYS 289 HE3 0.06 0.02 -0.02 -0.04 2.99 3.02 2x7xB1 PRO 290 HA 0.05 0.09 0.46 -0.51 4.44 4.53 2x7xB1 PRO 290 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.18 2x7xB1 PRO 290 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 2x7xB1 PRO 290 HG2 0.02 -0.02 0.07 -0.04 2.03 2.05 2x7xB1 PRO 290 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2x7xB1 PRO 290 HD2 0.04 0.05 0.17 -0.04 3.68 3.90 2x7xB1 PRO 290 HD3 0.04 0.13 0.22 -0.04 3.65 4.01 2x7xB1 TYR 291 H -0.15 0.24 0.17 -0.55 8.29 8.00 2x7xB1 TYR 291 HA -0.00 0.09 0.57 -0.75 4.56 4.46 2x7xB1 TYR 291 HB2 -0.01 0.01 -0.01 -0.04 3.06 3.01 2x7xB1 TYR 291 HB3 -0.01 0.10 -0.36 -0.04 2.98 2.67 2x7xB1 TYR 291 HD2 0.01 0.25 -0.26 -0.04 7.15 7.10 2x7xB1 TYR 291 HE2 0.02 0.10 -0.10 -0.04 6.85 6.83 2x7xB1 PRO 292 HA -0.09 0.10 0.80 -0.51 4.44 4.75 2x7xB1 PRO 292 HB2 0.04 0.07 -0.02 -0.04 2.28 2.33 2x7xB1 PRO 292 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2x7xB1 PRO 292 HG2 0.07 0.02 -0.08 -0.04 2.03 2.00 2x7xB1 PRO 292 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 2x7xB1 PRO 292 HD2 0.13 0.12 0.15 -0.04 3.68 4.04 2x7xB1 PRO 292 HD3 0.06 0.13 0.08 -0.04 3.65 3.88 2x7xB1 LYS 293 H -0.02 0.09 0.19 -0.55 8.42 8.13 2x7xB1 LYS 293 HA 0.20 0.24 0.69 -0.75 4.32 4.70 2x7xB1 LYS 293 HB2 0.01 0.11 0.18 -0.04 1.87 2.13 2x7xB1 LYS 293 HB3 0.02 -0.10 0.18 -0.04 1.79 1.85 2x7xB1 LYS 293 HG2 0.05 -0.11 -0.11 -0.04 1.46 1.25 2x7xB1 LYS 293 HG3 0.13 -0.07 0.07 -0.04 1.46 1.56 2x7xB1 LYS 293 HD2 -0.08 0.25 0.10 -0.04 1.69 1.92 2x7xB1 LYS 293 HD3 -0.07 -0.07 0.06 -0.04 1.68 1.57 2x7xB1 LYS 293 HE2 -0.19 -0.12 0.01 -0.04 2.99 2.64 2x7xB1 LYS 293 HE3 -0.64 -0.07 -0.05 -0.04 2.99 2.19 2x7xB1 GLU 294 H 0.08 0.09 -0.02 -0.55 8.60 8.20 2x7xB1 GLU 294 HA 0.23 0.22 1.00 -0.75 4.29 4.99 2x7xB1 GLU 294 HB2 0.09 -0.03 0.08 -0.04 2.09 2.19 2x7xB1 GLU 294 HB3 0.16 -0.03 -0.06 -0.04 1.99 2.02 2x7xB1 GLU 294 HG2 0.11 -0.06 -0.24 -0.04 2.34 2.11 2x7xB1 GLU 294 HG3 0.08 -0.01 -0.05 -0.04 2.34 2.31 2x7xB1 THR 295 H 0.11 0.60 0.18 -0.55 8.28 8.62 2x7xB1 THR 295 HA 0.05 0.14 0.88 -0.75 4.39 4.70 2x7xB1 THR 295 HB -0.05 -0.06 0.22 -0.04 4.32 4.38 2x7xB1 THR 295 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 2x7xB1 VAL 296 H 0.05 0.22 0.05 -0.55 8.24 8.02 2x7xB1 VAL 296 HA 0.10 0.26 0.90 -0.75 4.13 4.63 2x7xB1 VAL 296 HB 0.07 0.02 0.10 -0.04 2.12 2.27 2x7xB1 VAL 296 HG13 0.08 -0.04 -0.13 -0.04 0.97 0.84 2x7xB1 VAL 296 HG23 0.14 -0.01 -0.17 -0.04 0.95 0.86 2x7xB1 MET 297 H 0.03 0.51 0.36 -0.55 8.47 8.83 2x7xB1 MET 297 HA 0.01 0.20 0.77 -0.75 4.52 4.75 2x7xB1 MET 297 HB2 -0.03 -0.04 -0.18 -0.04 2.15 1.85 2x7xB1 MET 297 HB3 -0.02 -0.08 0.03 -0.04 2.03 1.92 2x7xB1 MET 297 HG2 -0.04 0.04 -0.11 -0.04 2.63 2.47 2x7xB1 MET 297 HG3 -0.05 0.06 -0.25 -0.04 2.56 2.28 2x7xB1 MET 297 HE3 -0.13 0.02 -0.27 -0.04 2.10 1.67 2x7xB1 ASN 298 H 0.02 0.11 0.12 -0.55 8.53 8.23 2x7xB1 ASN 298 HA 0.06 0.09 0.43 -0.75 4.76 4.59 2x7xB1 ASN 298 HB2 0.03 -0.05 0.08 -0.04 2.88 2.89 2x7xB1 ASN 298 HB3 0.04 0.13 0.03 -0.04 2.79 2.95 2x7xB1 ASN 298 HD21 0.03 0.06 -0.03 -0.04 7.03 7.04 2x7xB1 ASN 298 HD22 0.04 0.01 -0.07 -0.04 7.74 7.68 2x7xB1 THR 299 H 0.09 0.14 0.23 -0.55 8.28 8.19 2x7xB1 THR 299 HA 0.14 0.25 0.87 -0.75 4.39 4.89 2x7xB1 THR 299 HB 0.17 -0.03 0.07 -0.04 4.32 4.49 2x7xB1 THR 299 HG23 0.13 -0.01 -0.09 -0.04 1.22 1.21 2x7xB1 ALA 300 H 0.17 0.20 0.27 -0.55 8.40 8.48 2x7xB1 ALA 300 HA 0.13 0.08 0.29 -0.75 4.34 4.08 2x7xB1 ALA 300 HB3 0.04 0.06 0.05 -0.04 1.41 1.52 2x7xB1 VAL 301 H -0.03 0.17 0.12 -0.55 8.24 7.95 2x7xB1 VAL 301 HA -0.92 0.09 0.71 -0.75 4.13 3.26 2x7xB1 VAL 301 HB -0.62 -0.00 0.02 -0.04 2.12 1.48 2x7xB1 VAL 301 HG13 -0.04 0.00 -0.04 -0.04 0.97 0.85 2x7xB1 VAL 301 HG23 -0.94 0.01 -0.14 -0.04 0.95 -0.16 2x7xB1 VAL 302 H -0.40 0.76 0.39 -0.55 8.24 8.44 2x7xB1 VAL 302 HA -0.09 0.12 0.83 -0.75 4.13 4.23 2x7xB1 VAL 302 HB -0.09 -0.04 0.08 -0.04 2.12 2.03 2x7xB1 VAL 302 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 2x7xB1 VAL 302 HG23 -0.04 0.02 -0.18 -0.04 0.95 0.71 2x7xB1 ASP 303 H -0.05 0.12 0.12 -0.55 8.40 8.05 2x7xB1 ASP 303 HA -0.04 0.30 0.62 -0.75 4.63 4.76 2x7xB1 ASP 303 HB2 0.07 0.07 0.29 -0.04 2.71 3.10 2x7xB1 ASP 303 HB3 -0.06 0.08 0.03 -0.04 2.70 2.71 2x7xB1 ARG 304 H 0.04 0.37 0.21 -0.55 8.46 8.53 2x7xB1 ARG 304 HA 0.02 0.07 0.43 -0.75 4.34 4.10 2x7xB1 ARG 304 HB2 0.04 0.01 0.19 -0.04 1.90 2.09 2x7xB1 ARG 304 HB3 0.02 0.04 0.04 -0.04 1.80 1.86 2x7xB1 THR 305 H 0.03 0.10 -0.18 -0.55 8.28 7.68 2x7xB1 THR 305 HA 0.03 0.14 0.35 -0.75 4.39 4.16 2x7xB1 THR 305 HB 0.03 0.06 0.10 -0.04 4.32 4.46 2x7xB1 THR 305 HG23 0.03 0.01 0.03 -0.04 1.22 1.26 2x7xB1 ASN 306 H 0.02 0.21 -0.30 -0.55 8.53 7.91 2x7xB1 ASN 306 HA 0.02 0.24 1.01 -0.75 4.76 5.28 2x7xB1 ASN 306 HB2 -0.00 -0.03 0.13 -0.04 2.88 2.94 2x7xB1 ASN 306 HB3 0.01 0.10 -0.10 -0.04 2.79 2.75 2x7xB1 ASN 306 HD21 -0.04 0.39 0.09 -0.04 7.03 7.43 2x7xB1 ASN 306 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 2x7xB1 ALA 307 H 0.02 0.52 0.12 -0.55 8.40 8.51 2x7xB1 ALA 307 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 2x7xB1 ALA 307 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 2x7xB1 HIS 308 H 0.12 0.21 -0.31 -0.55 8.41 7.89 2x7xB1 HIS 308 HA -0.00 0.08 0.46 -0.75 4.63 4.42 2x7xB1 HIS 308 HB2 -0.00 0.07 0.07 -0.04 3.26 3.36 2x7xB1 HIS 308 HB3 -0.00 0.02 0.07 -0.04 3.20 3.24 2x7xB1 HIS 308 HD2 0.00 -0.06 0.04 -0.04 6.97 6.91 2x7xB1 HIS 308 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.71 2x7xB1 VAL 309 H -0.02 0.20 -0.03 -0.55 8.24 7.84 2x7xB1 VAL 309 HA -0.21 0.07 0.46 -0.75 4.13 3.70 2x7xB1 VAL 309 HB -0.07 0.01 0.08 -0.04 2.12 2.10 2x7xB1 VAL 309 HG13 -0.08 0.02 0.06 -0.04 0.97 0.93 2x7xB1 VAL 309 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 2x7xB1 MET 310 H -0.01 0.51 -0.22 -0.55 8.47 8.20 2x7xB1 MET 310 HA -0.01 0.02 0.44 -0.75 4.52 4.22 2x7xB1 MET 310 HB2 -0.00 0.04 0.02 -0.04 2.15 2.17 2x7xB1 MET 310 HB3 0.01 0.17 0.14 -0.04 2.03 2.31 2x7xB1 MET 310 HG2 0.00 -0.06 -0.06 -0.04 2.63 2.47 2x7xB1 MET 310 HG3 0.01 -0.04 -0.30 -0.04 2.56 2.19 2x7xB1 MET 310 HE3 0.01 -0.03 -0.05 -0.04 2.10 1.99 2x7xB1 GLN 311 H 0.02 0.61 -0.08 -0.55 8.47 8.48 2x7xB1 GLN 311 HA 0.02 -0.07 0.44 -0.75 4.36 3.99 2x7xB1 GLN 311 HB2 0.04 -0.04 0.09 -0.04 2.15 2.20 2x7xB1 GLN 311 HB3 0.07 0.16 0.17 -0.04 2.02 2.38 2x7xB1 GLN 311 HG2 0.03 -0.11 0.06 -0.04 2.40 2.34 2x7xB1 GLN 311 HG3 0.03 -0.05 -0.01 -0.04 2.39 2.33 2x7xB1 GLN 311 HE21 0.07 0.04 -0.11 -0.04 6.97 6.93 2x7xB1 GLN 311 HE22 0.04 -0.10 -0.26 -0.04 7.69 7.33 2x7xB1 LEU 312 H -0.04 0.54 -0.15 -0.55 8.37 8.17 2x7xB1 LEU 312 HA -0.00 0.03 0.51 -0.75 4.35 4.13 2x7xB1 LEU 312 HB2 -0.12 0.11 0.21 -0.04 1.64 1.80 2x7xB1 LEU 312 HB3 -0.07 -0.02 0.00 -0.04 1.64 1.51 2x7xB1 LEU 312 HG -0.20 0.07 0.04 -0.04 1.64 1.51 2x7xB1 LEU 312 HD13 -0.34 -0.02 -0.04 -0.04 0.93 0.49 2x7xB1 LEU 312 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 2x7xB1 GLN 313 H -0.02 0.56 -0.14 -0.55 8.47 8.32 2x7xB1 GLN 313 HA 0.04 0.06 0.43 -0.75 4.36 4.14 2x7xB1 GLN 313 HB2 0.00 0.10 0.18 -0.04 2.15 2.39 2x7xB1 GLN 313 HB3 0.02 -0.06 0.04 -0.04 2.02 1.98 2x7xB1 GLN 313 HG2 -0.02 0.33 0.10 -0.04 2.40 2.75 2x7xB1 GLN 313 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 2x7xB1 GLN 313 HE21 -0.06 0.00 -0.03 -0.04 6.97 6.84 2x7xB1 GLN 313 HE22 -0.05 0.04 0.03 -0.04 7.69 7.66 2x7xB1 THR 314 H 0.01 0.51 -0.04 -0.55 8.28 8.21 2x7xB1 THR 314 HA 0.00 0.04 0.45 -0.75 4.39 4.12 2x7xB1 THR 314 HB 0.00 -0.08 0.03 -0.04 4.32 4.23 2x7xB1 THR 314 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 2x7xB1 THR 315 H 0.03 0.60 -0.16 -0.55 8.28 8.20 2x7xB1 THR 315 HA 0.02 -0.02 0.55 -0.75 4.39 4.18 2x7xB1 THR 315 HB 0.04 0.17 0.19 -0.04 4.32 4.67 2x7xB1 THR 315 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.16 2x7xB1 HIS 316 H 0.11 0.43 -0.24 -0.55 8.41 8.16 2x7xB1 HIS 316 HA -0.01 0.05 0.59 -0.75 4.63 4.51 2x7xB1 HIS 316 HB2 -0.01 0.04 0.13 -0.04 3.26 3.38 2x7xB1 HIS 316 HB3 -0.02 0.13 0.17 -0.04 3.20 3.44 2x7xB1 HIS 316 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.86 2x7xB1 HIS 316 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2x7xB1 ILE 317 H 0.01 0.48 -0.07 -0.55 8.25 8.12 2x7xB1 ILE 317 HA -0.14 0.06 0.55 -0.75 4.18 3.90 2x7xB1 ILE 317 HB -0.02 0.03 0.25 -0.04 1.89 2.11 2x7xB1 ILE 317 HG12 -0.04 -0.02 0.05 -0.04 1.49 1.43 2x7xB1 ILE 317 HG13 -0.00 0.10 0.05 -0.04 1.21 1.32 2x7xB1 ILE 317 HG23 -0.05 -0.03 -0.12 -0.04 0.93 0.69 2x7xB1 ILE 317 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 2x7xB1 SER 318 H -0.03 0.44 -0.28 -0.55 8.46 8.05 2x7xB1 SER 318 HA -0.04 -0.00 0.27 -0.75 4.49 3.97 2x7xB1 SER 318 HB2 -0.01 0.16 0.18 -0.04 3.95 4.24 2x7xB1 SER 318 HB3 -0.01 0.09 0.07 -0.04 3.93 4.04 2x7xB1 GLU 319 H -0.06 0.33 -0.28 -0.55 8.60 8.04 2x7xB1 GLU 319 HA -0.03 0.07 0.77 -0.75 4.29 4.35 2x7xB1 GLU 319 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.11 2x7xB1 GLU 319 HB3 -0.01 0.02 0.09 -0.04 1.99 2.04 2x7xB1 GLU 319 HG2 -0.07 0.11 0.17 -0.04 2.34 2.51 2x7xB1 GLU 319 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.20 2x7xB1 LEU 320 H -0.17 0.40 -0.13 -0.55 8.37 7.93 2x7xB1 LEU 320 HA -0.09 0.07 0.53 -0.75 4.35 4.11 2x7xB1 LEU 320 HB2 -0.16 0.13 0.15 -0.04 1.64 1.72 2x7xB1 LEU 320 HB3 -0.10 -0.03 0.07 -0.04 1.64 1.54 2x7xB1 LEU 320 HG -0.53 0.18 0.11 -0.04 1.64 1.36 2x7xB1 LEU 320 HD13 -0.19 -0.02 -0.01 -0.04 0.93 0.67 2x7xB1 LEU 320 HD23 -0.10 -0.01 0.02 -0.04 0.89 0.76 2x7xB1 ASP 321 H -0.06 0.23 -0.59 -0.55 8.40 7.43 2x7xB1 ASP 321 HA -0.03 0.11 0.61 -0.75 4.63 4.56 2x7xB1 ASP 321 HB2 -0.03 0.24 0.15 -0.04 2.71 3.02 2x7xB1 ASP 321 HB3 -0.03 -0.05 -0.00 -0.04 2.70 2.58 2x7xB1 LYS 322 H -0.03 0.35 0.03 -0.55 8.42 8.22 2x7xB1 LYS 322 HA -0.01 0.02 0.56 -0.75 4.32 4.13 2x7xB1 LYS 322 HB2 -0.02 0.08 0.23 -0.04 1.87 2.13 2x7xB1 LYS 322 HB3 -0.01 0.01 0.06 -0.04 1.79 1.82 2x7xB1 LYS 323 H -0.03 0.34 -0.54 -0.55 8.42 7.63 2x7xB1 LYS 323 HA -0.01 0.07 0.52 -0.75 4.32 4.14 2x7xB1 LYS 323 HB2 -0.03 0.17 0.15 -0.04 1.87 2.12 2x7xB1 LYS 323 HB3 -0.02 0.06 0.02 -0.04 1.79 1.82 2x7xB1 LYS 323 HG2 -0.01 -0.00 0.08 -0.04 1.46 1.49 2x7xB1 LYS 323 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.43 2x7xB1 LYS 323 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2x7xB1 LYS 323 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2x7xB1 LYS 323 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2x7xB1 LYS 323 HE3 -0.02 0.02 -0.11 -0.04 2.99 2.84 2x7xB1 ILE 324 H -0.01 0.30 -0.60 -0.55 8.25 7.39 2x7xB1 ILE 324 HA 0.01 0.15 0.90 -0.75 4.18 4.49 2x7xB1 ILE 324 HB 0.01 0.08 0.22 -0.04 1.89 2.16 2x7xB1 ILE 324 HG12 0.06 -0.01 0.01 -0.04 1.49 1.51 2x7xB1 ILE 324 HG13 0.01 0.13 -0.13 -0.04 1.21 1.17 2x7xB1 ILE 324 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.86 2x7xB1 ILE 324 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 2x7xB1 GLU 325 H -0.00 0.56 0.18 -0.55 8.60 8.79 2x7xB1 GLU 325 HA -0.01 0.05 0.48 -0.75 4.29 4.05 2x7xB1 GLU 325 HB2 -0.01 0.01 0.18 -0.04 2.09 2.23 2x7xB1 GLU 325 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.96 2x7xB1 THR 326 H -0.01 0.27 -0.39 -0.55 8.28 7.60 2x7xB1 THR 326 HA -0.01 0.08 0.40 -0.75 4.39 4.11 2x7xB1 THR 326 HB -0.01 0.01 -0.00 -0.04 4.32 4.27 2x7xB1 THR 326 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.06 2x7xB1 LEU 327 H -0.01 0.14 -0.35 -0.55 8.37 7.60 2x7xB1 LEU 327 HA -0.02 0.09 0.30 -0.75 4.35 3.96 2x7xB1 LEU 327 HB2 -0.01 0.03 0.17 -0.04 1.64 1.78 2x7xB1 LEU 327 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.53 2x7xB1 LEU 327 HG -0.01 0.14 0.10 -0.04 1.64 1.83 2x7xB1 LEU 327 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 2x7xB1 LEU 327 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2x7xB1 ASN 328 H -0.03 0.72 -0.04 -0.55 8.53 8.62 2x7xB1 ASN 328 HA -0.10 0.05 0.47 -0.75 4.76 4.42 2x7xB1 ASN 328 HB2 -0.03 0.12 0.11 -0.04 2.88 3.04 2x7xB1 ASN 328 HB3 -0.05 -0.03 -0.06 -0.04 2.79 2.61 2x7xB1 ASN 328 HD21 0.02 0.07 0.02 -0.04 7.03 7.09 2x7xB1 ASN 328 HD22 0.00 -0.07 -0.02 -0.04 7.74 7.61 2x7xB1 GLY 329 H -0.03 0.34 -0.53 -0.55 8.43 7.66 2x7xB1 GLY 329 HA2 -0.02 0.00 0.53 -0.51 4.01 4.01 2x7xB1 GLY 329 HA3 -0.02 0.03 0.36 -0.51 4.01 3.88 2x7xB1 ARG 330 H -0.04 0.33 -1.03 -0.55 8.46 7.17 2x7xB1 ARG 330 HA -0.02 0.05 0.44 -0.75 4.34 4.06 2x7xB1 ARG 330 HB2 -0.03 0.08 0.10 -0.04 1.90 2.01 2x7xB1 ARG 330 HB3 -0.02 -0.10 0.20 -0.04 1.80 1.84 2x7xB1 ILE 331 H -0.03 0.15 -0.10 -0.55 8.25 7.72 2x7xB1 ILE 331 HA -0.04 0.11 0.42 -0.75 4.18 3.92 2x7xB1 ILE 331 HB -0.07 0.14 -0.01 -0.04 1.89 1.91 2x7xB1 ILE 331 HG12 -0.06 -0.08 0.09 -0.04 1.49 1.40 2x7xB1 ILE 331 HG13 -0.05 0.35 0.04 -0.04 1.21 1.51 2x7xB1 ILE 331 HG23 -0.06 -0.01 0.07 -0.04 0.93 0.89 2x7xB1 ILE 331 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69