============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 4 0.900 -18.569 102.072 96.441 -99.200 -91.000 PHE 7 1.000 -11.158 105.255 91.510 -99.200 -91.000 PHE 8 1.000 -12.415 96.988 92.409 -99.200 -91.000 PHE 9 1.000 -10.717 99.543 85.226 -99.200 -91.000 TYR 20 0.840 -8.528 97.945 81.434 -99.200 -91.000 TYR 31 0.840 -6.572 107.864 90.925 -99.200 -91.000 TYR 39 0.840 -0.264 91.208 100.550 -99.200 -91.000 PHE 43 1.000 -9.779 96.929 97.625 -99.200 -91.000 HIS 49 0.900 5.975 110.304 88.474 -99.200 -91.000 HIS 54 0.900 5.778 104.523 89.150 -99.200 -91.000 HIS 55 0.900 1.396 97.900 88.760 -99.200 -91.000 TYR 56 0.840 3.064 103.126 95.427 -99.200 -91.000 TYR 66 0.840 -10.186 98.540 103.042 -99.200 -91.000 HIS 74 0.900 -5.280 106.432 104.107 -99.200 -91.000 HIS 82 0.900 -12.180 111.508 97.068 -99.200 -91.000 TYR 83 0.840 -3.592 111.308 103.175 -99.200 -91.000 HIS 84 0.900 -1.470 108.546 99.376 -99.200 -91.000 PHE 99 1.000 -8.640 104.156 81.846 -99.200 -91.000 HIS 121 0.900 -3.694 74.482 101.096 -99.200 -91.000 TRP 126 1.040 -3.355 72.765 92.620 -99.200 -91.000 TRP6 126 1.020 -3.176 73.845 94.692 -99.200 -91.000 PHE 127 1.000 -2.051 70.342 100.105 -99.200 -91.000 HIS 128 0.900 0.166 65.207 94.461 -99.200 -91.000 PHE 150 1.000 0.733 72.879 89.517 -99.200 -91.000 TYR 161 0.840 2.183 74.138 103.434 -99.200 -91.000 HIS 167 0.900 12.961 73.923 82.699 -99.200 -91.000 HIS 173 0.900 11.898 68.540 94.518 -99.200 -91.000 TYR 174 0.840 11.817 77.336 91.683 -99.200 -91.000 PHE 192 1.000 2.051 84.434 96.025 -99.200 -91.000 TRP 196 1.040 -7.052 80.707 96.972 -99.200 -91.000 TRP6 196 1.020 -9.368 81.047 96.507 -99.200 -91.000 HIS 201 0.900 2.071 85.211 90.577 -99.200 -91.000 TYR 202 0.840 5.299 82.078 91.867 -99.200 -91.000 TYR 204 0.840 -0.538 86.414 85.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a81G1 SER 9 HA -0.00 0.01 0.18 -0.75 4.49 3.92 1a81G1 ALA 10 H -0.11 0.22 0.06 -0.55 8.40 8.03 1a81G1 ALA 10 HA -0.23 -0.00 0.27 -0.75 4.34 3.63 1a81G1 ALA 10 HB3 -0.88 0.01 0.08 -0.04 1.41 0.58 1a81G1 ASN 11 H -0.14 0.90 -0.52 -0.55 8.53 8.22 1a81G1 ASN 11 HA 0.28 0.13 0.44 -0.75 4.76 4.86 1a81G1 ASN 11 HB2 -0.02 0.06 0.13 -0.04 2.88 2.99 1a81G1 ASN 11 HB3 0.07 0.03 0.06 -0.04 2.79 2.90 1a81G1 ASN 11 HD21 0.11 -0.02 -0.05 -0.04 7.03 7.03 1a81G1 ASN 11 HD22 0.03 0.06 -0.02 -0.04 7.74 7.76 1a81G1 HIS 12 H -0.52 0.16 -0.06 -0.55 8.41 7.44 1a81G1 HIS 12 HA 0.05 0.12 0.40 -0.75 4.63 4.45 1a81G1 HIS 12 HB2 0.04 -0.00 0.10 -0.04 3.26 3.36 1a81G1 HIS 12 HB3 0.03 0.00 0.09 -0.04 3.20 3.29 1a81G1 HIS 12 HD2 0.02 0.00 0.00 -0.04 6.97 6.95 1a81G1 HIS 12 HE1 -0.10 -0.08 -0.09 -0.04 7.75 7.44 1a81G1 LEU 13 H 0.26 0.28 -0.71 -0.55 8.37 7.65 1a81G1 LEU 13 HA 0.12 0.09 0.55 -0.75 4.35 4.36 1a81G1 LEU 13 HB2 -0.09 0.32 0.23 -0.04 1.64 2.05 1a81G1 LEU 13 HB3 -0.56 -0.14 -0.01 -0.04 1.64 0.89 1a81G1 LEU 13 HG -0.24 -0.05 0.03 -0.04 1.64 1.34 1a81G1 LEU 13 HD13 -0.33 -0.02 -0.10 -0.04 0.93 0.43 1a81G1 LEU 13 HD23 0.20 -0.04 -0.15 -0.04 0.89 0.87 1a81G1 PRO 14 HA 0.17 0.19 0.43 -0.51 4.44 4.72 1a81G1 PRO 14 HB2 0.18 -0.03 0.08 -0.04 2.28 2.47 1a81G1 PRO 14 HB3 0.14 0.07 0.15 -0.04 2.02 2.34 1a81G1 PRO 14 HG2 0.33 -0.01 0.01 -0.04 2.03 2.32 1a81G1 PRO 14 HG3 0.14 0.03 0.09 -0.04 2.03 2.26 1a81G1 PRO 14 HD2 0.29 -0.03 0.26 -0.04 3.68 4.16 1a81G1 PRO 14 HD3 0.15 0.41 0.37 -0.04 3.65 4.54 1a81G1 PHE 15 H 0.09 0.04 -0.51 -0.55 8.34 7.40 1a81G1 PHE 15 HA -0.11 0.36 0.99 -0.75 4.62 5.11 1a81G1 PHE 15 HB2 -0.15 -0.00 0.21 -0.04 3.15 3.17 1a81G1 PHE 15 HB3 -0.06 -0.04 -0.29 -0.04 3.06 2.63 1a81G1 PHE 15 HD2 0.08 -0.07 -0.07 -0.04 7.28 7.17 1a81G1 PHE 15 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.30 1a81G1 PHE 15 HZ -0.09 -0.01 -0.07 -0.04 7.32 7.12 1a81G1 PHE 16 H -0.08 0.57 -0.09 -0.55 8.34 8.19 1a81G1 PHE 16 HA -0.46 0.56 1.10 -0.75 4.62 5.06 1a81G1 PHE 16 HB2 -0.41 -0.17 0.08 -0.04 3.15 2.60 1a81G1 PHE 16 HB3 -0.16 0.26 0.26 -0.04 3.06 3.38 1a81G1 PHE 16 HD2 -0.08 0.30 -0.26 -0.04 7.28 7.21 1a81G1 PHE 16 HE2 0.09 -0.08 -0.31 -0.04 7.38 7.04 1a81G1 PHE 16 HZ 0.05 -0.03 -0.11 -0.04 7.32 7.18 1a81G1 PHE 17 H -0.37 0.47 0.21 -0.55 8.34 8.11 1a81G1 PHE 17 HA -0.45 0.23 0.95 -0.75 4.62 4.59 1a81G1 PHE 17 HB2 -0.32 -0.05 0.10 -0.04 3.15 2.85 1a81G1 PHE 17 HB3 -0.34 -0.06 -0.01 -0.04 3.06 2.61 1a81G1 PHE 17 HD2 -0.48 0.05 -0.41 -0.04 7.28 6.40 1a81G1 PHE 17 HE2 -0.60 -0.02 -0.15 -0.04 7.38 6.57 1a81G1 PHE 17 HZ -0.17 0.22 -0.31 -0.04 7.32 7.02 1a81G1 GLY 18 H -0.83 0.22 0.02 -0.55 8.43 7.29 1a81G1 GLY 18 HA2 -0.46 0.02 0.23 -0.51 4.01 3.29 1a81G1 GLY 18 HA3 -0.24 0.22 0.29 -0.51 4.01 3.77 1a81G1 ASN 19 H -0.09 0.14 -0.27 -0.55 8.53 7.77 1a81G1 ASN 19 HA -0.05 0.15 0.59 -0.75 4.76 4.69 1a81G1 ASN 19 HB2 -0.07 -0.01 -0.01 -0.04 2.88 2.75 1a81G1 ASN 19 HB3 -0.07 -0.13 0.05 -0.04 2.79 2.61 1a81G1 ASN 19 HD21 -0.17 -0.00 -0.11 -0.04 7.03 6.72 1a81G1 ASN 19 HD22 -0.12 -0.02 -0.08 -0.04 7.74 7.48 1a81G1 ILE 20 H -0.04 0.33 0.22 -0.55 8.25 8.21 1a81G1 ILE 20 HA -0.01 0.11 0.88 -0.75 4.18 4.41 1a81G1 ILE 20 HB 0.01 0.17 0.01 -0.04 1.89 2.04 1a81G1 ILE 20 HG12 0.01 0.03 -0.12 -0.04 1.49 1.37 1a81G1 ILE 20 HG13 0.07 -0.09 -0.04 -0.04 1.21 1.11 1a81G1 ILE 20 HG23 0.10 -0.05 -0.23 -0.04 0.93 0.70 1a81G1 ILE 20 HD13 -0.07 0.18 -0.48 -0.04 0.88 0.47 1a81G1 THR 21 H 0.04 0.10 0.11 -0.55 8.28 7.98 1a81G1 THR 21 HA -0.06 0.17 0.44 -0.75 4.39 4.18 1a81G1 THR 21 HB 0.25 0.16 0.09 -0.04 4.32 4.78 1a81G1 THR 21 HG23 0.09 -0.03 0.10 -0.04 1.22 1.35 1a81G1 ARG 22 H -0.02 0.19 0.14 -0.55 8.46 8.21 1a81G1 ARG 22 HA -0.11 0.12 0.33 -0.75 4.34 3.93 1a81G1 ARG 22 HB2 -0.29 0.05 0.08 -0.04 1.90 1.70 1a81G1 ARG 22 HB3 -0.08 -0.02 0.14 -0.04 1.80 1.80 1a81G1 ARG 22 HG2 -0.18 -0.02 -0.44 -0.04 1.67 0.99 1a81G1 ARG 22 HG3 -0.87 0.02 -0.05 -0.04 1.67 0.72 1a81G1 ARG 22 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.07 1a81G1 ARG 22 HD3 -0.07 0.00 -0.12 -0.04 3.22 3.00 1a81G1 GLU 23 H 0.07 0.08 -0.23 -0.55 8.60 7.96 1a81G1 GLU 23 HA 0.02 0.07 0.25 -0.75 4.29 3.88 1a81G1 GLU 23 HB2 0.03 -0.07 0.06 -0.04 2.09 2.08 1a81G1 GLU 23 HB3 -0.01 0.07 -0.11 -0.04 1.99 1.91 1a81G1 GLU 23 HG2 -0.07 0.07 0.00 -0.04 2.34 2.30 1a81G1 GLU 23 HG3 -0.02 0.04 -0.00 -0.04 2.34 2.31 1a81G1 GLU 24 H 0.06 0.02 -0.19 -0.55 8.60 7.94 1a81G1 GLU 24 HA 0.01 0.05 0.31 -0.75 4.29 3.90 1a81G1 GLU 24 HB2 0.09 -0.04 0.12 -0.04 2.09 2.22 1a81G1 GLU 24 HB3 0.18 0.09 -0.05 -0.04 1.99 2.17 1a81G1 GLU 24 HG2 -0.01 0.06 0.06 -0.04 2.34 2.40 1a81G1 GLU 24 HG3 0.03 -0.05 0.07 -0.04 2.34 2.36 1a81G1 ALA 25 H 0.12 0.45 -0.51 -0.55 8.40 7.91 1a81G1 ALA 25 HA 0.27 0.05 0.33 -0.75 4.34 4.23 1a81G1 ALA 25 HB3 0.14 0.05 -0.01 -0.04 1.41 1.55 1a81G1 GLU 26 H 0.15 0.46 0.03 -0.55 8.60 8.69 1a81G1 GLU 26 HA 0.11 -0.03 0.25 -0.75 4.29 3.87 1a81G1 GLU 26 HB2 0.07 0.10 0.06 -0.04 2.09 2.28 1a81G1 GLU 26 HB3 0.07 -0.03 -0.03 -0.04 1.99 1.96 1a81G1 GLU 26 HG2 0.26 -0.06 -0.03 -0.04 2.34 2.47 1a81G1 GLU 26 HG3 0.17 0.13 -0.03 -0.04 2.34 2.57 1a81G1 ASP 27 H 0.06 0.50 -0.63 -0.55 8.40 7.78 1a81G1 ASP 27 HA 0.01 -0.04 0.36 -0.75 4.63 4.20 1a81G1 ASP 27 HB2 -0.08 0.29 0.19 -0.04 2.71 3.07 1a81G1 ASP 27 HB3 -0.11 -0.05 0.00 -0.04 2.70 2.50 1a81G1 TYR 28 H 0.08 0.56 0.13 -0.55 8.29 8.52 1a81G1 TYR 28 HA -0.09 -0.02 0.28 -0.75 4.56 3.97 1a81G1 TYR 28 HB2 -0.09 0.12 0.15 -0.04 3.06 3.20 1a81G1 TYR 28 HB3 -0.52 0.01 -0.08 -0.04 2.98 2.36 1a81G1 TYR 28 HD2 -0.18 0.08 -0.11 -0.04 7.15 6.90 1a81G1 TYR 28 HE2 -0.25 -0.05 -0.06 -0.04 6.85 6.45 1a81G1 LEU 29 H 0.11 0.45 -0.60 -0.55 8.37 7.79 1a81G1 LEU 29 HA 0.22 0.08 0.34 -0.75 4.35 4.24 1a81G1 LEU 29 HB2 0.09 0.14 0.01 -0.04 1.64 1.85 1a81G1 LEU 29 HB3 0.11 -0.12 -0.12 -0.04 1.64 1.48 1a81G1 LEU 29 HG 0.08 0.05 -0.25 -0.04 1.64 1.49 1a81G1 LEU 29 HD13 0.08 -0.02 -0.30 -0.04 0.93 0.64 1a81G1 LEU 29 HD23 0.13 0.01 -0.30 -0.04 0.89 0.69 1a81G1 VAL 30 H 0.08 0.60 0.11 -0.55 8.24 8.48 1a81G1 VAL 30 HA 0.08 0.03 0.52 -0.75 4.13 3.99 1a81G1 VAL 30 HB 0.04 -0.02 0.05 -0.04 2.12 2.15 1a81G1 VAL 30 HG13 0.04 0.06 0.09 -0.04 0.97 1.12 1a81G1 VAL 30 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.71 1a81G1 GLN 31 H 0.08 0.77 -0.08 -0.55 8.47 8.70 1a81G1 GLN 31 HA 0.07 -0.00 0.34 -0.75 4.36 4.01 1a81G1 GLN 31 HB2 0.03 -0.07 0.07 -0.04 2.15 2.14 1a81G1 GLN 31 HB3 0.01 -0.01 -0.05 -0.04 2.02 1.92 1a81G1 GLN 31 HG2 -0.03 -0.14 -0.12 -0.04 2.40 2.07 1a81G1 GLN 31 HG3 0.28 0.33 -0.31 -0.04 2.39 2.65 1a81G1 GLN 31 HE21 0.18 -0.07 0.01 -0.04 6.97 7.06 1a81G1 GLN 31 HE22 0.33 0.10 -0.07 -0.04 7.69 8.00 1a81G1 GLY 32 H 0.23 -0.07 -1.60 -0.55 8.43 6.44 1a81G1 GLY 32 HA2 0.30 0.10 0.74 -0.51 4.01 4.65 1a81G1 GLY 32 HA3 0.60 0.01 0.28 -0.51 4.01 4.39 1a81G1 GLY 33 H 0.12 0.36 -0.06 -0.55 8.43 8.30 1a81G1 GLY 33 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 1a81G1 GLY 33 HA3 0.03 0.11 0.77 -0.51 4.01 4.41 1a81G1 MET 34 H 0.10 0.39 0.10 -0.55 8.47 8.52 1a81G1 MET 34 HA 0.08 -0.01 0.19 -0.75 4.52 4.02 1a81G1 MET 34 HB2 0.05 0.02 -0.39 -0.04 2.15 1.79 1a81G1 MET 34 HB3 0.03 -0.00 0.28 -0.04 2.03 2.30 1a81G1 MET 34 HG2 0.04 0.00 -0.03 -0.04 2.63 2.60 1a81G1 MET 34 HG3 0.04 -0.08 -0.02 -0.04 2.56 2.46 1a81G1 MET 34 HE3 0.04 -0.03 -0.35 -0.04 2.10 1.73 1a81G1 SER 35 H 0.05 0.09 -0.27 -0.55 8.46 7.77 1a81G1 SER 35 HA 0.01 0.06 0.53 -0.75 4.49 4.33 1a81G1 SER 35 HB2 0.00 0.06 -0.03 -0.04 3.95 3.94 1a81G1 SER 35 HB3 0.01 0.04 -0.01 -0.04 3.93 3.92 1a81G1 ASP 36 H -0.02 0.08 0.17 -0.55 8.40 8.08 1a81G1 ASP 36 HA 0.01 0.06 0.35 -0.75 4.63 4.31 1a81G1 ASP 36 HB2 -0.04 0.00 0.17 -0.04 2.71 2.81 1a81G1 ASP 36 HB3 -0.04 0.07 0.07 -0.04 2.70 2.76 1a81G1 GLY 37 H 0.13 0.55 0.34 -0.55 8.43 8.91 1a81G1 GLY 37 HA2 0.13 0.11 0.36 -0.51 4.01 4.10 1a81G1 GLY 37 HA3 0.08 0.02 0.68 -0.51 4.01 4.29 1a81G1 LEU 38 H 0.09 0.40 0.01 -0.55 8.37 8.33 1a81G1 LEU 38 HA -0.00 0.43 0.61 -0.75 4.35 4.63 1a81G1 LEU 38 HB2 0.06 0.20 0.13 -0.04 1.64 2.00 1a81G1 LEU 38 HB3 0.11 -0.19 0.06 -0.04 1.64 1.57 1a81G1 LEU 38 HG 0.04 -0.02 -0.04 -0.04 1.64 1.58 1a81G1 LEU 38 HD13 0.24 -0.07 -0.08 -0.04 0.93 0.98 1a81G1 LEU 38 HD23 -0.00 0.08 -0.15 -0.04 0.89 0.77 1a81G1 TYR 39 H -0.25 0.49 0.37 -0.55 8.29 8.35 1a81G1 TYR 39 HA 0.07 0.27 1.20 -0.75 4.56 5.34 1a81G1 TYR 39 HB2 0.04 -0.03 -0.02 -0.04 3.06 3.01 1a81G1 TYR 39 HB3 0.03 -0.00 -0.35 -0.04 2.98 2.61 1a81G1 TYR 39 HD2 0.08 0.05 -0.40 -0.04 7.15 6.83 1a81G1 TYR 39 HE2 -0.32 0.10 -0.28 -0.04 6.85 6.30 1a81G1 LEU 40 H 0.22 0.80 0.45 -0.55 8.37 9.29 1a81G1 LEU 40 HA 0.21 0.11 0.81 -0.75 4.35 4.73 1a81G1 LEU 40 HB2 -0.36 0.20 0.15 -0.04 1.64 1.59 1a81G1 LEU 40 HB3 -0.03 -0.03 -0.25 -0.04 1.64 1.29 1a81G1 LEU 40 HG -0.02 -0.14 -0.17 -0.04 1.64 1.28 1a81G1 LEU 40 HD13 -0.50 0.02 -0.21 -0.04 0.93 0.20 1a81G1 LEU 40 HD23 -0.03 -0.03 -0.16 -0.04 0.89 0.64 1a81G1 LEU 41 H -0.12 0.69 0.32 -0.55 8.37 8.70 1a81G1 LEU 41 HA 0.03 0.23 1.19 -0.75 4.35 5.04 1a81G1 LEU 41 HB2 -0.09 -0.03 -0.05 -0.04 1.64 1.43 1a81G1 LEU 41 HB3 -0.31 -0.04 0.05 -0.04 1.64 1.30 1a81G1 LEU 41 HG -0.25 -0.04 -0.09 -0.04 1.64 1.22 1a81G1 LEU 41 HD13 -0.64 -0.03 -0.18 -0.04 0.93 0.04 1a81G1 LEU 41 HD23 -0.02 -0.04 0.06 -0.04 0.89 0.86 1a81G1 ARG 42 H 0.12 0.52 0.37 -0.55 8.46 8.92 1a81G1 ARG 42 HA 0.16 0.10 0.84 -0.75 4.34 4.68 1a81G1 ARG 42 HB2 0.04 0.14 0.15 -0.04 1.90 2.19 1a81G1 ARG 42 HB3 0.02 -0.01 -0.04 -0.04 1.80 1.72 1a81G1 ARG 42 HG2 0.08 0.00 -0.02 -0.04 1.67 1.69 1a81G1 ARG 42 HG3 0.10 -0.11 -0.09 -0.04 1.67 1.53 1a81G1 ARG 42 HD2 0.01 0.05 -0.13 -0.04 3.22 3.12 1a81G1 ARG 42 HD3 0.04 0.03 -0.15 -0.04 3.22 3.10 1a81G1 GLN 43 H 0.25 0.53 0.12 -0.55 8.47 8.83 1a81G1 GLN 43 HA 0.13 0.08 0.63 -0.75 4.36 4.44 1a81G1 GLN 43 HB2 0.18 0.00 0.03 -0.04 2.15 2.31 1a81G1 GLN 43 HB3 0.21 0.03 -0.14 -0.04 2.02 2.08 1a81G1 GLN 43 HG2 -0.02 -0.10 -0.34 -0.04 2.40 1.89 1a81G1 GLN 43 HG3 -0.08 0.21 -0.12 -0.04 2.39 2.35 1a81G1 GLN 43 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1a81G1 GLN 43 HE22 -0.06 0.03 -0.09 -0.04 7.69 7.53 1a81G1 SER 44 H -0.16 0.42 -0.05 -0.55 8.46 8.13 1a81G1 SER 44 HA -0.07 0.17 0.49 -0.75 4.49 4.33 1a81G1 SER 44 HB2 -0.07 0.06 -0.23 -0.04 3.95 3.67 1a81G1 SER 44 HB3 -0.06 0.06 -0.14 -0.04 3.93 3.75 1a81G1 ARG 45 H -0.14 0.15 0.04 -0.55 8.46 7.95 1a81G1 ARG 45 HA -0.10 0.22 0.79 -0.75 4.34 4.51 1a81G1 ARG 45 HB2 -0.17 0.02 0.11 -0.04 1.90 1.82 1a81G1 ARG 45 HB3 -0.14 0.07 -0.14 -0.04 1.80 1.54 1a81G1 ARG 45 HG2 -0.13 0.05 -0.05 -0.04 1.67 1.50 1a81G1 ARG 45 HG3 -0.18 -0.01 -0.08 -0.04 1.67 1.35 1a81G1 ARG 45 HD2 -0.17 -0.01 -0.04 -0.04 3.22 2.96 1a81G1 ARG 45 HD3 -0.25 -0.01 -0.06 -0.04 3.22 2.87 1a81G1 ASN 46 H -0.06 -0.11 -0.02 -0.55 8.53 7.79 1a81G1 ASN 46 HA 0.10 0.11 0.52 -0.75 4.76 4.73 1a81G1 ASN 46 HB2 -0.36 0.33 0.28 -0.04 2.88 3.09 1a81G1 ASN 46 HB3 -0.35 0.11 -0.02 -0.04 2.79 2.49 1a81G1 ASN 46 HD21 -0.54 -0.05 -0.06 -0.04 7.03 6.34 1a81G1 ASN 46 HD22 -0.47 0.30 0.04 -0.04 7.74 7.57 1a81G1 TYR 47 H 0.10 -0.03 -0.01 -0.55 8.29 7.80 1a81G1 TYR 47 HA -0.01 0.16 0.75 -0.75 4.56 4.71 1a81G1 TYR 47 HB2 -0.04 -0.10 0.03 -0.04 3.06 2.90 1a81G1 TYR 47 HB3 -0.02 0.11 -0.02 -0.04 2.98 3.01 1a81G1 TYR 47 HD2 -0.05 0.11 -0.65 -0.04 7.15 6.52 1a81G1 TYR 47 HE2 -0.10 0.12 -0.10 -0.04 6.85 6.72 1a81G1 LEU 48 H 0.06 0.17 0.08 -0.55 8.37 8.13 1a81G1 LEU 48 HA 0.09 0.05 0.40 -0.75 4.35 4.13 1a81G1 LEU 48 HB2 0.03 0.03 0.13 -0.04 1.64 1.79 1a81G1 LEU 48 HB3 0.05 0.07 -0.06 -0.04 1.64 1.66 1a81G1 LEU 48 HG 0.06 0.10 -0.04 -0.04 1.64 1.71 1a81G1 LEU 48 HD13 0.22 -0.02 -0.10 -0.04 0.93 0.98 1a81G1 LEU 48 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 1a81G1 GLY 49 H 0.02 0.11 0.16 -0.55 8.43 8.17 1a81G1 GLY 49 HA2 -0.07 0.02 0.38 -0.51 4.01 3.83 1a81G1 GLY 49 HA3 0.01 0.04 0.33 -0.51 4.01 3.89 1a81G1 GLY 50 H -0.03 0.19 -0.70 -0.55 8.43 7.35 1a81G1 GLY 50 HA2 0.12 0.19 0.67 -0.51 4.01 4.48 1a81G1 GLY 50 HA3 0.08 -0.06 0.31 -0.51 4.01 3.82 1a81G1 PHE 51 H 0.21 0.50 0.29 -0.55 8.34 8.78 1a81G1 PHE 51 HA -0.01 -0.07 0.67 -0.75 4.62 4.45 1a81G1 PHE 51 HB2 -0.11 -0.08 -0.04 -0.04 3.15 2.87 1a81G1 PHE 51 HB3 -0.07 0.25 0.23 -0.04 3.06 3.43 1a81G1 PHE 51 HD2 -0.17 0.02 -0.23 -0.04 7.28 6.86 1a81G1 PHE 51 HE2 -0.64 -0.01 -0.06 -0.04 7.38 6.63 1a81G1 PHE 51 HZ -0.34 -0.02 -0.00 -0.04 7.32 6.92 1a81G1 ALA 52 H 0.20 0.86 0.32 -0.55 8.40 9.23 1a81G1 ALA 52 HA 0.05 0.20 1.19 -0.75 4.34 5.03 1a81G1 ALA 52 HB3 0.03 -0.02 -0.12 -0.04 1.41 1.26 1a81G1 LEU 53 H 0.09 1.03 0.48 -0.55 8.37 9.44 1a81G1 LEU 53 HA 0.05 0.21 1.00 -0.75 4.35 4.86 1a81G1 LEU 53 HB2 -0.00 -0.05 0.07 -0.04 1.64 1.61 1a81G1 LEU 53 HB3 0.07 -0.04 0.09 -0.04 1.64 1.72 1a81G1 LEU 53 HG -0.19 -0.04 -0.10 -0.04 1.64 1.26 1a81G1 LEU 53 HD13 -0.19 0.01 -0.16 -0.04 0.93 0.55 1a81G1 LEU 53 HD23 -0.06 0.03 -0.10 -0.04 0.89 0.71 1a81G1 SER 54 H 0.11 0.86 0.41 -0.55 8.46 9.29 1a81G1 SER 54 HA -0.00 0.23 0.99 -0.75 4.49 4.95 1a81G1 SER 54 HB2 0.11 0.13 0.12 -0.04 3.95 4.27 1a81G1 SER 54 HB3 0.09 -0.02 -0.04 -0.04 3.93 3.92 1a81G1 VAL 55 H 0.06 0.58 0.30 -0.55 8.24 8.63 1a81G1 VAL 55 HA 0.17 0.38 1.18 -0.75 4.13 5.11 1a81G1 VAL 55 HB 0.14 0.07 -0.20 -0.04 2.12 2.09 1a81G1 VAL 55 HG13 0.10 -0.01 -0.27 -0.04 0.97 0.74 1a81G1 VAL 55 HG23 0.14 -0.00 -0.08 -0.04 0.95 0.97 1a81G1 ALA 56 H 0.15 0.85 0.26 -0.55 8.40 9.12 1a81G1 ALA 56 HA 0.16 0.20 0.60 -0.75 4.34 4.55 1a81G1 ALA 56 HB3 0.11 -0.00 -0.05 -0.04 1.41 1.42 1a81G1 HIS 57 H 0.33 0.72 0.13 -0.55 8.41 9.05 1a81G1 HIS 57 HA 0.09 -0.07 0.40 -0.75 4.63 4.29 1a81G1 HIS 57 HB2 0.02 0.13 -0.05 -0.04 3.26 3.33 1a81G1 HIS 57 HB3 -0.11 0.01 -0.20 -0.04 3.20 2.86 1a81G1 HIS 57 HD2 -0.01 -0.01 -0.08 -0.04 6.97 6.83 1a81G1 HIS 57 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 1a81G1 GLY 58 H -0.19 0.12 0.17 -0.55 8.43 7.98 1a81G1 GLY 58 HA2 -0.10 0.05 0.37 -0.51 4.01 3.81 1a81G1 GLY 58 HA3 0.07 0.21 0.79 -0.51 4.01 4.57 1a81G1 ARG 59 H -0.00 0.02 0.06 -0.55 8.46 8.00 1a81G1 ARG 59 HA 0.02 0.12 0.32 -0.75 4.34 4.05 1a81G1 ARG 59 HB2 0.01 0.01 0.16 -0.04 1.90 2.04 1a81G1 ARG 59 HB3 0.01 0.01 0.09 -0.04 1.80 1.87 1a81G1 ARG 59 HG2 -0.00 -0.08 -0.28 -0.04 1.67 1.26 1a81G1 ARG 59 HG3 0.02 0.60 -1.00 -0.04 1.67 1.25 1a81G1 ARG 59 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.15 1a81G1 ARG 59 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 1a81G1 LYS 60 H 0.10 0.01 -1.18 -0.55 8.42 6.80 1a81G1 LYS 60 HA -0.03 0.19 0.84 -0.75 4.32 4.56 1a81G1 LYS 60 HB2 0.03 0.10 -0.04 -0.04 1.87 1.92 1a81G1 LYS 60 HB3 -0.19 -0.00 0.11 -0.04 1.79 1.66 1a81G1 LYS 60 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 1a81G1 LYS 60 HG3 0.02 0.12 -0.23 -0.04 1.46 1.33 1a81G1 LYS 60 HD2 0.05 0.01 0.02 -0.04 1.69 1.73 1a81G1 LYS 60 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1a81G1 LYS 60 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 1a81G1 LYS 60 HE3 0.04 0.08 0.03 -0.04 2.99 3.10 1a81G1 ALA 61 H -0.21 0.19 0.16 -0.55 8.40 7.99 1a81G1 ALA 61 HA -0.07 0.28 0.98 -0.75 4.34 4.77 1a81G1 ALA 61 HB3 -0.11 -0.01 -0.07 -0.04 1.41 1.19 1a81G1 HIS 62 H -0.06 0.47 0.22 -0.55 8.41 8.49 1a81G1 HIS 62 HA -0.15 0.10 0.92 -0.75 4.63 4.74 1a81G1 HIS 62 HB2 0.14 -0.01 0.10 -0.04 3.26 3.44 1a81G1 HIS 62 HB3 -0.03 -0.00 0.02 -0.04 3.20 3.15 1a81G1 HIS 62 HD2 0.08 0.37 -0.03 -0.04 6.97 7.34 1a81G1 HIS 62 HE1 0.07 -0.00 -0.05 -0.04 7.75 7.73 1a81G1 HIS 63 H -0.08 0.18 0.16 -0.55 8.41 8.12 1a81G1 HIS 63 HA 0.07 0.50 1.18 -0.75 4.63 5.63 1a81G1 HIS 63 HB2 -0.09 -0.02 0.09 -0.04 3.26 3.20 1a81G1 HIS 63 HB3 -0.04 -0.01 -0.05 -0.04 3.20 3.06 1a81G1 HIS 63 HD2 -0.06 0.05 -0.06 -0.04 6.97 6.86 1a81G1 HIS 63 HE1 0.03 0.00 -0.09 -0.04 7.75 7.65 1a81G1 TYR 64 H 0.19 0.73 0.46 -0.55 8.29 9.12 1a81G1 TYR 64 HA -0.01 0.19 1.02 -0.75 4.56 5.00 1a81G1 TYR 64 HB2 -0.06 0.01 0.13 -0.04 3.06 3.10 1a81G1 TYR 64 HB3 -0.07 -0.00 -0.03 -0.04 2.98 2.83 1a81G1 TYR 64 HD2 -0.03 0.06 -0.14 -0.04 7.15 7.00 1a81G1 TYR 64 HE2 -0.03 0.02 -0.09 -0.04 6.85 6.71 1a81G1 THR 65 H 0.01 0.23 0.21 -0.55 8.28 8.18 1a81G1 THR 65 HA 0.00 0.26 1.43 -0.75 4.39 5.33 1a81G1 THR 65 HB -0.19 -0.01 0.00 -0.04 4.32 4.08 1a81G1 THR 65 HG23 -0.16 0.01 0.08 -0.04 1.22 1.11 1a81G1 ILE 66 H 0.06 0.78 0.23 -0.55 8.25 8.77 1a81G1 ILE 66 HA 0.06 0.07 0.44 -0.75 4.18 4.00 1a81G1 ILE 66 HB 0.11 -0.03 -0.01 -0.04 1.89 1.93 1a81G1 ILE 66 HG12 -0.11 -0.01 -0.19 -0.04 1.49 1.15 1a81G1 ILE 66 HG13 -0.02 -0.04 -0.37 -0.04 1.21 0.73 1a81G1 ILE 66 HG23 0.10 -0.02 -0.20 -0.04 0.93 0.78 1a81G1 ILE 66 HD13 -0.13 0.01 -0.23 -0.04 0.88 0.48 1a81G1 GLU 67 H 0.12 0.29 0.18 -0.55 8.60 8.65 1a81G1 GLU 67 HA 0.23 0.03 0.48 -0.75 4.29 4.27 1a81G1 GLU 67 HB2 0.10 0.02 -0.07 -0.04 2.09 2.09 1a81G1 GLU 67 HB3 0.17 0.01 0.05 -0.04 1.99 2.18 1a81G1 GLU 67 HG2 0.21 -0.02 0.04 -0.04 2.34 2.53 1a81G1 GLU 67 HG3 0.12 0.01 0.24 -0.04 2.34 2.67 1a81G1 ARG 68 H 0.12 0.16 0.10 -0.55 8.46 8.28 1a81G1 ARG 68 HA -0.02 0.11 0.78 -0.75 4.34 4.46 1a81G1 ARG 68 HB2 0.01 0.08 -0.04 -0.04 1.90 1.91 1a81G1 ARG 68 HB3 0.08 0.00 0.00 -0.04 1.80 1.84 1a81G1 ARG 68 HG2 -0.02 -0.05 -0.10 -0.04 1.67 1.46 1a81G1 ARG 68 HG3 -0.06 -0.07 -0.52 -0.04 1.67 0.97 1a81G1 ARG 68 HD2 -0.12 0.00 -0.14 -0.04 3.22 2.91 1a81G1 ARG 68 HD3 -0.36 0.06 -0.23 -0.04 3.22 2.65 1a81G1 GLU 69 H -0.10 0.70 0.37 -0.55 8.60 9.02 1a81G1 GLU 69 HA -0.03 0.01 0.44 -0.75 4.29 3.95 1a81G1 GLU 69 HB2 -0.08 0.25 0.09 -0.04 2.09 2.31 1a81G1 GLU 69 HB3 -0.05 -0.18 0.01 -0.04 1.99 1.73 1a81G1 GLU 69 HG2 0.00 0.06 -0.24 -0.04 2.34 2.11 1a81G1 GLU 69 HG3 -0.01 -0.02 -0.10 -0.04 2.34 2.17 1a81G1 LEU 70 H -0.04 0.00 0.18 -0.55 8.37 7.97 1a81G1 LEU 70 HA -0.04 0.14 0.34 -0.75 4.35 4.03 1a81G1 LEU 70 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.60 1a81G1 LEU 70 HB3 -0.03 0.04 0.09 -0.04 1.64 1.70 1a81G1 LEU 70 HG -0.03 0.08 0.12 -0.04 1.64 1.77 1a81G1 LEU 70 HD13 -0.03 0.03 0.13 -0.04 0.93 1.02 1a81G1 LEU 70 HD23 -0.03 0.01 0.04 -0.04 0.89 0.88 1a81G1 ASN 71 H -0.05 -0.00 -0.37 -0.55 8.53 7.57 1a81G1 ASN 71 HA -0.03 0.07 0.34 -0.75 4.76 4.37 1a81G1 ASN 71 HB2 -0.05 -0.03 -0.13 -0.04 2.88 2.63 1a81G1 ASN 71 HB3 -0.03 0.04 0.04 -0.04 2.79 2.80 1a81G1 ASN 71 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1a81G1 ASN 71 HD22 -0.03 0.04 -0.05 -0.04 7.74 7.66 1a81G1 GLY 72 H -0.11 0.90 -0.45 -0.55 8.43 8.22 1a81G1 GLY 72 HA2 -0.17 0.03 0.23 -0.51 4.01 3.59 1a81G1 GLY 72 HA3 -0.10 0.08 0.68 -0.51 4.01 4.17 1a81G1 THR 73 H -0.14 -0.13 -0.14 -0.55 8.28 7.32 1a81G1 THR 73 HA -0.15 0.25 0.70 -0.75 4.39 4.44 1a81G1 THR 73 HB -0.01 0.15 -0.13 -0.04 4.32 4.29 1a81G1 THR 73 HG23 -0.02 0.00 -0.19 -0.04 1.22 0.97 1a81G1 TYR 74 H 0.12 0.51 0.18 -0.55 8.29 8.55 1a81G1 TYR 74 HA 0.05 0.21 0.94 -0.75 4.56 5.00 1a81G1 TYR 74 HB2 -0.02 -0.11 -0.14 -0.04 3.06 2.74 1a81G1 TYR 74 HB3 0.01 -0.01 -0.14 -0.04 2.98 2.80 1a81G1 TYR 74 HD2 0.10 -0.01 -0.24 -0.04 7.15 6.96 1a81G1 TYR 74 HE2 0.13 0.14 0.06 -0.04 6.85 7.14 1a81G1 ALA 75 H 0.14 0.59 0.10 -0.55 8.40 8.69 1a81G1 ALA 75 HA 0.07 0.01 0.49 -0.75 4.34 4.16 1a81G1 ALA 75 HB3 0.08 0.05 -0.17 -0.04 1.41 1.33 1a81G1 ILE 76 H -0.02 0.18 0.07 -0.55 8.25 7.93 1a81G1 ILE 76 HA 0.05 0.14 0.73 -0.75 4.18 4.34 1a81G1 ILE 76 HB -0.02 -0.00 0.11 -0.04 1.89 1.93 1a81G1 ILE 76 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.30 1a81G1 ILE 76 HG13 0.00 -0.01 -0.38 -0.04 1.21 0.79 1a81G1 ILE 76 HG23 0.12 0.08 -0.02 -0.04 0.93 1.06 1a81G1 ILE 76 HD13 -0.22 -0.02 -0.06 -0.04 0.88 0.54 1a81G1 ALA 77 H 0.07 0.09 0.29 -0.55 8.40 8.31 1a81G1 ALA 77 HA 0.05 0.00 0.33 -0.75 4.34 3.97 1a81G1 ALA 77 HB3 0.06 0.00 0.09 -0.04 1.41 1.51 1a81G1 GLY 78 H 0.03 0.12 0.12 -0.55 8.43 8.16 1a81G1 GLY 78 HA2 0.03 -0.04 0.35 -0.51 4.01 3.84 1a81G1 GLY 78 HA3 0.04 0.17 0.75 -0.51 4.01 4.46 1a81G1 GLY 79 H 0.04 0.43 -0.15 -0.55 8.43 8.21 1a81G1 GLY 79 HA2 0.04 0.15 0.82 -0.51 4.01 4.51 1a81G1 GLY 79 HA3 0.06 0.05 0.26 -0.51 4.01 3.87 1a81G1 ARG 80 H 0.00 0.08 0.09 -0.55 8.46 8.09 1a81G1 ARG 80 HA -0.06 0.03 0.34 -0.75 4.34 3.89 1a81G1 ARG 80 HB2 -0.14 0.01 0.08 -0.04 1.90 1.81 1a81G1 ARG 80 HB3 -0.26 -0.00 0.05 -0.04 1.80 1.54 1a81G1 ARG 80 HG2 -0.60 0.07 -0.61 -0.04 1.67 0.49 1a81G1 ARG 80 HG3 -0.28 -0.01 -0.01 -0.04 1.67 1.33 1a81G1 ARG 80 HD2 -1.19 -0.01 -0.15 -0.04 3.22 1.83 1a81G1 ARG 80 HD3 -0.88 -0.03 -0.19 -0.04 3.22 2.08 1a81G1 THR 81 H -0.12 0.12 0.14 -0.55 8.28 7.88 1a81G1 THR 81 HA 0.11 0.29 0.97 -0.75 4.39 4.99 1a81G1 THR 81 HB 0.01 0.01 -0.12 -0.04 4.32 4.18 1a81G1 THR 81 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 1a81G1 HIS 82 H 0.39 0.62 0.27 -0.55 8.41 9.15 1a81G1 HIS 82 HA -0.02 0.17 0.87 -0.75 4.63 4.89 1a81G1 HIS 82 HB2 -0.00 -0.03 -0.07 -0.04 3.26 3.12 1a81G1 HIS 82 HB3 -0.02 -0.11 0.04 -0.04 3.20 3.07 1a81G1 HIS 82 HD2 -0.17 -0.02 -0.16 -0.04 6.97 6.57 1a81G1 HIS 82 HE1 -0.18 0.08 -0.12 -0.04 7.75 7.49 1a81G1 ALA 83 H 0.10 0.13 0.15 -0.55 8.40 8.24 1a81G1 ALA 83 HA 0.09 0.14 0.48 -0.75 4.34 4.29 1a81G1 ALA 83 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1a81G1 SER 84 H 0.12 0.10 -0.01 -0.55 8.46 8.12 1a81G1 SER 84 HA 0.13 0.34 0.71 -0.75 4.49 4.92 1a81G1 SER 84 HB2 0.04 0.20 0.08 -0.04 3.95 4.23 1a81G1 SER 84 HB3 0.06 0.00 -0.15 -0.04 3.93 3.80 1a81G1 PRO 85 HA -0.34 0.05 0.24 -0.51 4.44 3.88 1a81G1 PRO 85 HB2 -0.69 0.08 -0.09 -0.04 2.28 1.54 1a81G1 PRO 85 HB3 -0.94 0.06 0.01 -0.04 2.02 1.11 1a81G1 PRO 85 HG2 -0.52 -0.01 0.01 -0.04 2.03 1.47 1a81G1 PRO 85 HG3 -1.16 0.12 0.02 -0.04 2.03 0.98 1a81G1 PRO 85 HD2 -0.39 0.16 0.22 -0.04 3.68 3.62 1a81G1 PRO 85 HD3 -1.34 0.22 0.10 -0.04 3.65 2.59 1a81G1 ALA 86 H -0.18 0.07 -0.54 -0.55 8.40 7.19 1a81G1 ALA 86 HA -0.10 0.13 0.34 -0.75 4.34 3.95 1a81G1 ALA 86 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.31 1a81G1 ASP 87 H -0.00 0.04 -0.10 -0.55 8.40 7.78 1a81G1 ASP 87 HA 0.15 0.04 0.31 -0.75 4.63 4.38 1a81G1 ASP 87 HB2 0.10 -0.08 0.19 -0.04 2.71 2.88 1a81G1 ASP 87 HB3 0.14 0.03 0.05 -0.04 2.70 2.89 1a81G1 LEU 88 H -0.05 0.47 -0.13 -0.55 8.37 8.12 1a81G1 LEU 88 HA -0.34 -0.04 0.22 -0.75 4.35 3.44 1a81G1 LEU 88 HB2 -0.37 -0.07 -0.08 -0.04 1.64 1.08 1a81G1 LEU 88 HB3 -0.26 0.09 0.02 -0.04 1.64 1.45 1a81G1 LEU 88 HG -0.32 -0.03 -0.14 -0.04 1.64 1.12 1a81G1 LEU 88 HD13 -0.33 0.02 -0.30 -0.04 0.93 0.27 1a81G1 LEU 88 HD23 -0.70 -0.01 -0.10 -0.04 0.89 0.04 1a81G1 CYS 89 H -0.14 0.56 -0.52 -0.55 8.50 7.86 1a81G1 CYS 89 HA -0.19 -0.03 0.35 -0.75 4.58 3.96 1a81G1 CYS 89 HB2 -0.15 0.31 0.27 -0.04 2.97 3.37 1a81G1 CYS 89 HB3 -0.18 -0.03 -0.02 -0.04 2.97 2.69 1a81G1 HIS 90 H -0.14 0.36 0.09 -0.55 8.41 8.18 1a81G1 HIS 90 HA -0.00 0.06 0.40 -0.75 4.63 4.33 1a81G1 HIS 90 HB2 0.05 0.03 0.20 -0.04 3.26 3.51 1a81G1 HIS 90 HB3 0.03 -0.03 -0.01 -0.04 3.20 3.14 1a81G1 HIS 90 HD2 0.02 -0.10 -0.09 -0.04 6.97 6.75 1a81G1 HIS 90 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 1a81G1 TYR 91 H 0.28 0.46 -0.14 -0.55 8.29 8.34 1a81G1 TYR 91 HA 0.03 -0.03 0.31 -0.75 4.56 4.12 1a81G1 TYR 91 HB2 0.14 -0.10 -0.00 -0.04 3.06 3.05 1a81G1 TYR 91 HB3 0.20 0.11 -0.00 -0.04 2.98 3.25 1a81G1 TYR 91 HD2 -0.04 0.08 -0.33 -0.04 7.15 6.81 1a81G1 TYR 91 HE2 -0.20 0.04 -0.10 -0.04 6.85 6.54 1a81G1 HIS 92 H 0.27 0.70 -0.11 -0.55 8.41 8.73 1a81G1 HIS 92 HA 0.10 0.29 0.74 -0.75 4.63 5.01 1a81G1 HIS 92 HB2 -0.08 0.13 0.17 -0.04 3.26 3.43 1a81G1 HIS 92 HB3 -0.13 -0.07 0.10 -0.04 3.20 3.06 1a81G1 HIS 92 HD2 -0.12 -0.08 0.18 -0.04 6.97 6.90 1a81G1 HIS 92 HE1 0.03 -0.15 0.02 -0.04 7.75 7.61 1a81G1 SER 93 H 0.04 0.47 -0.49 -0.55 8.46 7.93 1a81G1 SER 93 HA -0.01 -0.02 0.65 -0.75 4.49 4.35 1a81G1 SER 93 HB2 0.06 0.13 0.17 -0.04 3.95 4.27 1a81G1 SER 93 HB3 0.06 0.02 0.26 -0.04 3.93 4.23 1a81G1 GLN 94 H -0.10 0.30 -0.25 -0.55 8.47 7.87 1a81G1 GLN 94 HA -0.08 0.15 0.84 -0.75 4.36 4.51 1a81G1 GLN 94 HB2 -0.20 0.02 -0.05 -0.04 2.15 1.87 1a81G1 GLN 94 HB3 -0.11 -0.09 0.06 -0.04 2.02 1.85 1a81G1 GLN 94 HG2 -0.04 0.04 -0.39 -0.04 2.40 1.96 1a81G1 GLN 94 HG3 -0.06 -0.03 -0.12 -0.04 2.39 2.14 1a81G1 GLN 94 HE21 -0.07 -0.04 -0.04 -0.04 6.97 6.78 1a81G1 GLN 94 HE22 -0.06 -0.03 -0.09 -0.04 7.69 7.47 1a81G1 GLU 95 H -0.27 0.41 0.09 -0.55 8.60 8.28 1a81G1 GLU 95 HA -0.21 0.08 0.88 -0.75 4.29 4.28 1a81G1 GLU 95 HB2 -0.59 -0.01 -0.14 -0.04 2.09 1.31 1a81G1 GLU 95 HB3 -0.88 0.07 0.02 -0.04 1.99 1.16 1a81G1 GLU 95 HG2 -0.29 -0.04 -0.08 -0.04 2.34 1.89 1a81G1 GLU 95 HG3 -0.20 -0.14 -0.10 -0.04 2.34 1.86 1a81G1 SER 96 H -0.12 0.10 -0.01 -0.55 8.46 7.88 1a81G1 SER 96 HA -0.07 0.18 0.24 -0.75 4.49 4.08 1a81G1 SER 96 HB2 -0.05 0.06 -0.16 -0.04 3.95 3.76 1a81G1 SER 96 HB3 -0.06 -0.04 0.05 -0.04 3.93 3.84 1a81G1 ASP 97 H -0.07 0.02 -0.09 -0.55 8.40 7.72 1a81G1 ASP 97 HA 0.02 -0.04 0.32 -0.75 4.63 4.17 1a81G1 ASP 97 HB2 0.00 -0.05 -0.22 -0.04 2.71 2.40 1a81G1 ASP 97 HB3 -0.08 0.22 -0.06 -0.04 2.70 2.74 1a81G1 GLY 98 H 0.03 0.06 -0.08 -0.55 8.43 7.89 1a81G1 GLY 98 HA2 0.05 -0.03 0.32 -0.51 4.01 3.83 1a81G1 GLY 98 HA3 0.08 0.10 0.36 -0.51 4.01 4.04 1a81G1 LEU 99 H 0.11 0.66 -0.42 -0.55 8.37 8.17 1a81G1 LEU 99 HA -0.26 -0.02 0.35 -0.75 4.35 3.66 1a81G1 LEU 99 HB2 0.07 0.21 0.07 -0.04 1.64 1.95 1a81G1 LEU 99 HB3 -0.14 -0.10 -0.02 -0.04 1.64 1.33 1a81G1 LEU 99 HG -0.23 0.14 0.11 -0.04 1.64 1.62 1a81G1 LEU 99 HD13 -0.33 -0.00 -0.02 -0.04 0.93 0.54 1a81G1 LEU 99 HD23 -1.06 -0.06 -0.04 -0.04 0.89 -0.31 1a81G1 VAL 100 H -0.10 0.10 0.09 -0.55 8.24 7.79 1a81G1 VAL 100 HA -0.15 0.07 0.22 -0.75 4.13 3.50 1a81G1 VAL 100 HB -0.88 -0.02 -0.09 -0.04 2.12 1.09 1a81G1 VAL 100 HG13 -0.30 0.00 0.03 -0.04 0.97 0.66 1a81G1 VAL 100 HG23 -0.47 0.00 -0.12 -0.04 0.95 0.32 1a81G1 CYS 101 H -0.14 0.14 -0.56 -0.55 8.50 7.40 1a81G1 CYS 101 HA -0.06 0.07 0.39 -0.75 4.58 4.23 1a81G1 CYS 101 HB2 0.12 -0.07 0.07 -0.04 2.97 3.05 1a81G1 CYS 101 HB3 -0.26 0.07 -0.59 -0.04 2.97 2.15 1a81G1 LEU 102 H 0.02 0.06 0.05 -0.55 8.37 7.96 1a81G1 LEU 102 HA -0.02 0.23 0.32 -0.75 4.35 4.13 1a81G1 LEU 102 HB2 0.00 -0.10 0.05 -0.04 1.64 1.55 1a81G1 LEU 102 HB3 0.01 0.04 -0.16 -0.04 1.64 1.49 1a81G1 LEU 102 HG -0.03 -0.03 -0.15 -0.04 1.64 1.39 1a81G1 LEU 102 HD13 -0.04 0.08 -0.50 -0.04 0.93 0.42 1a81G1 LEU 102 HD23 -0.06 0.01 -0.35 -0.04 0.89 0.44 1a81G1 LEU 103 H -0.00 0.52 0.18 -0.55 8.37 8.52 1a81G1 LEU 103 HA 0.13 0.08 0.51 -0.75 4.35 4.31 1a81G1 LEU 103 HB2 -0.07 -0.01 0.10 -0.04 1.64 1.61 1a81G1 LEU 103 HB3 -0.29 -0.03 -0.08 -0.04 1.64 1.20 1a81G1 LEU 103 HG -0.07 0.23 -0.18 -0.04 1.64 1.58 1a81G1 LEU 103 HD13 -0.53 0.06 -0.08 -0.04 0.93 0.34 1a81G1 LEU 103 HD23 -0.23 -0.03 -0.16 -0.04 0.89 0.42 1a81G1 LYS 104 H 0.11 0.23 0.15 -0.55 8.42 8.35 1a81G1 LYS 104 HA 0.05 0.06 0.40 -0.75 4.32 4.07 1a81G1 LYS 104 HB2 0.03 -0.18 0.21 -0.04 1.87 1.89 1a81G1 LYS 104 HB3 0.02 -0.05 0.04 -0.04 1.79 1.76 1a81G1 LYS 104 HG2 0.05 0.06 -0.02 -0.04 1.46 1.51 1a81G1 LYS 104 HG3 0.04 0.12 0.06 -0.04 1.46 1.64 1a81G1 LYS 104 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 1a81G1 LYS 104 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1a81G1 LYS 104 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1a81G1 LYS 104 HE3 0.02 0.04 -0.10 -0.04 2.99 2.90 1a81G1 LYS 105 H 0.01 0.13 -0.00 -0.55 8.42 8.00 1a81G1 LYS 105 HA -0.12 0.21 0.93 -0.75 4.32 4.59 1a81G1 LYS 105 HB2 -0.05 -0.09 0.04 -0.04 1.87 1.73 1a81G1 LYS 105 HB3 -0.09 -0.02 0.02 -0.04 1.79 1.66 1a81G1 LYS 105 HG2 -0.14 0.12 0.10 -0.04 1.46 1.50 1a81G1 LYS 105 HG3 -0.08 -0.07 0.02 -0.04 1.46 1.29 1a81G1 LYS 105 HD2 -0.14 0.10 0.03 -0.04 1.69 1.64 1a81G1 LYS 105 HD3 -0.09 -0.07 0.02 -0.04 1.68 1.50 1a81G1 LYS 105 HE2 -0.05 -0.06 0.00 -0.04 2.99 2.84 1a81G1 LYS 105 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1a81G1 PRO 106 HA -1.52 0.15 0.54 -0.51 4.44 3.10 1a81G1 PRO 106 HB2 -0.65 -0.03 -0.03 -0.04 2.28 1.54 1a81G1 PRO 106 HB3 -0.92 0.02 0.03 -0.04 2.02 1.11 1a81G1 PRO 106 HG2 -0.25 -0.02 -0.02 -0.04 2.03 1.69 1a81G1 PRO 106 HG3 -0.29 0.01 0.04 -0.04 2.03 1.75 1a81G1 PRO 106 HD2 -0.19 0.04 0.26 -0.04 3.68 3.74 1a81G1 PRO 106 HD3 -0.21 0.30 0.27 -0.04 3.65 3.97 1a81G1 PHE 107 H -0.09 0.40 0.30 -0.55 8.34 8.40 1a81G1 PHE 107 HA -0.06 0.18 1.03 -0.75 4.62 5.02 1a81G1 PHE 107 HB2 -0.03 -0.05 -0.07 -0.04 3.15 2.97 1a81G1 PHE 107 HB3 -0.04 -0.05 0.11 -0.04 3.06 3.04 1a81G1 PHE 107 HD2 0.14 -0.01 -0.64 -0.04 7.28 6.72 1a81G1 PHE 107 HE2 0.19 0.09 -0.04 -0.04 7.38 7.58 1a81G1 PHE 107 HZ 0.20 -0.06 -0.04 -0.04 7.32 7.37 1a81G1 ASN 108 H -0.05 0.12 -0.05 -0.55 8.53 8.01 1a81G1 ASN 108 HA 0.27 0.14 0.35 -0.75 4.76 4.76 1a81G1 ASN 108 HB2 0.04 -0.05 -0.00 -0.04 2.88 2.83 1a81G1 ASN 108 HB3 0.14 0.08 0.01 -0.04 2.79 2.97 1a81G1 ASN 108 HD21 -0.08 -0.01 -0.10 -0.04 7.03 6.79 1a81G1 ASN 108 HD22 -0.08 0.04 -0.11 -0.04 7.74 7.55 1a81G1 ARG 109 H 0.32 0.96 0.42 -0.55 8.46 9.61 1a81G1 ARG 109 HA 0.58 0.01 0.41 -0.75 4.34 4.58 1a81G1 ARG 109 HB2 0.39 0.03 0.06 -0.04 1.90 2.34 1a81G1 ARG 109 HB3 0.20 -0.06 0.15 -0.04 1.80 2.05 1a81G1 ARG 109 HG2 0.04 0.35 -0.26 -0.04 1.67 1.76 1a81G1 ARG 109 HG3 -0.17 -0.08 -0.19 -0.04 1.67 1.18 1a81G1 ARG 109 HD2 0.02 -0.19 -0.52 -0.04 3.22 2.49 1a81G1 ARG 109 HD3 0.53 -0.07 -0.28 -0.04 3.22 3.36 1a81G1 PRO 110 HA 0.16 -0.03 0.33 -0.51 4.44 4.39 1a81G1 PRO 110 HB2 0.09 -0.03 -0.07 -0.04 2.28 2.23 1a81G1 PRO 110 HB3 0.16 -0.02 0.10 -0.04 2.02 2.22 1a81G1 PRO 110 HG2 0.26 -0.05 0.04 -0.04 2.03 2.24 1a81G1 PRO 110 HG3 0.48 0.06 0.07 -0.04 2.03 2.61 1a81G1 PRO 110 HD2 -0.09 -0.01 0.18 -0.04 3.68 3.72 1a81G1 PRO 110 HD3 0.84 0.52 0.29 -0.04 3.65 5.26 1a81G1 GLN 111 H 0.07 0.06 0.14 -0.55 8.47 8.19 1a81G1 GLN 111 HA 0.05 0.06 0.40 -0.75 4.36 4.11 1a81G1 GLN 111 HB2 0.04 -0.02 0.19 -0.04 2.15 2.31 1a81G1 GLN 111 HB3 0.03 -0.01 0.03 -0.04 2.02 2.02 1a81G1 GLN 111 HG2 0.03 0.04 0.07 -0.04 2.40 2.50 1a81G1 GLN 111 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 1a81G1 GLN 111 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 1a81G1 GLN 111 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 1a81G1 GLY 112 H 0.03 0.14 0.14 -0.55 8.43 8.19 1a81G1 GLY 112 HA2 0.02 -0.05 0.38 -0.51 4.01 3.85 1a81G1 GLY 112 HA3 0.01 0.06 0.59 -0.51 4.01 4.16 1a81G1 VAL 113 H 0.01 0.30 -0.40 -0.55 8.24 7.60 1a81G1 VAL 113 HA -0.03 -0.13 0.27 -0.75 4.13 3.49 1a81G1 VAL 113 HB -0.07 0.11 -0.16 -0.04 2.12 1.95 1a81G1 VAL 113 HG13 -0.20 0.01 -0.09 -0.04 0.97 0.66 1a81G1 VAL 113 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 1a81G1 GLN 114 H -0.05 0.01 0.13 -0.55 8.47 8.02 1a81G1 GLN 114 HA -0.00 0.28 0.91 -0.75 4.36 4.80 1a81G1 GLN 114 HB2 -0.02 -0.10 -0.00 -0.04 2.15 1.99 1a81G1 GLN 114 HB3 -0.01 0.04 0.16 -0.04 2.02 2.17 1a81G1 GLN 114 HG2 -0.00 0.05 -0.11 -0.04 2.40 2.29 1a81G1 GLN 114 HG3 0.00 -0.09 -0.01 -0.04 2.39 2.25 1a81G1 GLN 114 HE21 0.03 -0.03 0.02 -0.04 6.97 6.95 1a81G1 GLN 114 HE22 0.02 -0.09 0.02 -0.04 7.69 7.60 1a81G1 PRO 115 HA -0.17 -0.03 0.67 -0.51 4.44 4.41 1a81G1 PRO 115 HB2 -0.05 0.02 0.13 -0.04 2.28 2.35 1a81G1 PRO 115 HB3 -0.28 -0.17 0.15 -0.04 2.02 1.67 1a81G1 PRO 115 HG2 0.05 0.01 0.13 -0.04 2.03 2.18 1a81G1 PRO 115 HG3 0.03 0.26 0.13 -0.04 2.03 2.41 1a81G1 PRO 115 HD2 0.00 0.05 0.22 -0.04 3.68 3.92 1a81G1 PRO 115 HD3 0.02 0.21 0.25 -0.04 3.65 4.08 1a81G1 LYS 116 H -0.14 0.11 -0.08 -0.55 8.42 7.75 1a81G1 LYS 116 HA -0.06 0.12 0.31 -0.75 4.32 3.94 1a81G1 LYS 116 HB2 -0.09 0.04 -0.13 -0.04 1.87 1.66 1a81G1 LYS 116 HB3 -0.06 -0.02 0.04 -0.04 1.79 1.71 1a81G1 LYS 116 HG2 -0.05 0.00 0.03 -0.04 1.46 1.40 1a81G1 LYS 116 HG3 -0.05 0.03 -0.02 -0.04 1.46 1.38 1a81G1 LYS 116 HD2 -0.03 0.18 0.08 -0.04 1.69 1.87 1a81G1 LYS 116 HD3 -0.03 -0.07 0.06 -0.04 1.68 1.59 1a81G1 LYS 116 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1a81G1 LYS 116 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1a81G1 THR 117 H -0.04 0.18 0.07 -0.55 8.28 7.94 1a81G1 THR 117 HA -0.03 0.20 0.75 -0.75 4.39 4.56 1a81G1 THR 117 HB -0.01 -0.00 0.06 -0.04 4.32 4.33 1a81G1 THR 117 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1a81G1 PRO 152 HA 0.01 0.06 0.26 -0.51 4.44 4.25 1a81G1 PRO 152 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.26 1a81G1 PRO 152 HB3 0.01 0.07 0.07 -0.04 2.02 2.12 1a81G1 PRO 152 HG2 0.00 -0.20 0.15 -0.04 2.03 1.94 1a81G1 PRO 152 HG3 0.00 0.08 0.07 -0.04 2.03 2.15 1a81G1 PRO 152 HD2 0.00 -0.04 0.09 -0.04 3.68 3.70 1a81G1 PRO 152 HD3 0.01 0.09 0.07 -0.04 3.65 3.78 1a81G1 GLN 153 H -0.00 0.10 0.16 -0.55 8.47 8.18 1a81G1 GLN 153 HA -0.01 0.25 0.88 -0.75 4.36 4.73 1a81G1 GLN 153 HB2 -0.01 0.09 0.03 -0.04 2.15 2.23 1a81G1 GLN 153 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.08 1a81G1 GLN 153 HG2 -0.01 -0.07 -0.31 -0.04 2.40 1.96 1a81G1 GLN 153 HG3 -0.01 0.05 0.02 -0.04 2.39 2.40 1a81G1 GLN 153 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.93 1a81G1 GLN 153 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 1a81G1 LEU 154 H -0.00 0.12 0.13 -0.55 8.37 8.07 1a81G1 LEU 154 HA -0.01 0.09 0.43 -0.75 4.35 4.10 1a81G1 LEU 154 HB2 -0.00 0.02 0.09 -0.04 1.64 1.70 1a81G1 LEU 154 HB3 -0.01 0.05 0.07 -0.04 1.64 1.70 1a81G1 LEU 154 HG -0.00 0.06 0.10 -0.04 1.64 1.76 1a81G1 LEU 154 HD13 -0.01 0.03 0.05 -0.04 0.93 0.96 1a81G1 LEU 154 HD23 -0.01 -0.05 0.11 -0.04 0.89 0.91 1a81G1 GLU 155 H -0.00 0.13 -0.30 -0.55 8.60 7.88 1a81G1 GLU 155 HA -0.01 0.03 0.27 -0.75 4.29 3.83 1a81G1 GLU 155 HB2 0.01 0.10 -0.11 -0.04 2.09 2.05 1a81G1 GLU 155 HB3 0.03 0.02 -0.06 -0.04 1.99 1.94 1a81G1 GLU 155 HG2 0.03 0.06 0.05 -0.04 2.34 2.44 1a81G1 GLU 155 HG3 0.01 -0.09 0.01 -0.04 2.34 2.23 1a81G1 LYS 156 H -0.01 0.20 -0.51 -0.55 8.42 7.54 1a81G1 LYS 156 HA -0.01 -0.03 0.34 -0.75 4.32 3.87 1a81G1 LYS 156 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1a81G1 LYS 156 HB3 -0.01 0.41 0.22 -0.04 1.79 2.37 1a81G1 LYS 156 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 1a81G1 LYS 156 HG3 -0.02 -0.01 -0.23 -0.04 1.46 1.16 1a81G1 LYS 156 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1a81G1 LYS 156 HD3 -0.01 -0.06 0.12 -0.04 1.68 1.68 1a81G1 LYS 156 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 1a81G1 LYS 156 HE3 -0.03 0.04 0.06 -0.04 2.99 3.02 1a81G1 LEU 157 H -0.03 0.32 -0.17 -0.55 8.37 7.95 1a81G1 LEU 157 HA -0.04 0.05 0.45 -0.75 4.35 4.07 1a81G1 LEU 157 HB2 -0.03 0.10 0.27 -0.04 1.64 1.94 1a81G1 LEU 157 HB3 -0.03 0.01 0.05 -0.04 1.64 1.62 1a81G1 LEU 157 HG -0.02 0.00 0.01 -0.04 1.64 1.60 1a81G1 LEU 157 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1a81G1 LEU 157 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.83 1a81G1 ILE 158 H -0.06 0.00 0.10 -0.55 8.25 7.74 1a81G1 ILE 158 HA -0.10 0.06 0.35 -0.75 4.18 3.74 1a81G1 ILE 158 HB -0.12 -0.03 0.03 -0.04 1.89 1.73 1a81G1 ILE 158 HG12 -0.04 -0.07 -0.22 -0.04 1.49 1.12 1a81G1 ILE 158 HG13 -0.05 -0.01 -0.01 -0.04 1.21 1.10 1a81G1 ILE 158 HG23 -0.16 -0.00 -0.10 -0.04 0.93 0.63 1a81G1 ILE 158 HD13 -0.04 -0.02 0.12 -0.04 0.88 0.90 1a81G1 ALA 159 H -0.18 0.32 -0.45 -0.55 8.40 7.54 1a81G1 ALA 159 HA -0.86 -0.06 0.28 -0.75 4.34 2.95 1a81G1 ALA 159 HB3 -0.12 -0.00 -0.01 -0.04 1.41 1.24 1a81G1 THR 160 H -0.10 0.47 0.05 -0.55 8.28 8.15 1a81G1 THR 160 HA -0.08 -0.07 0.41 -0.75 4.39 3.90 1a81G1 THR 160 HB -0.03 -0.07 0.04 -0.04 4.32 4.21 1a81G1 THR 160 HG23 -0.03 0.04 0.18 -0.04 1.22 1.37 1a81G1 THR 161 H -0.08 0.60 -0.62 -0.55 8.28 7.62 1a81G1 THR 161 HA 0.32 -0.04 0.91 -0.75 4.39 4.84 1a81G1 THR 161 HB 0.07 -0.06 0.07 -0.04 4.32 4.35 1a81G1 THR 161 HG23 0.10 -0.00 -0.15 -0.04 1.22 1.13 1a81G1 ALA 162 H 0.25 -0.21 0.21 -0.55 8.40 8.10 1a81G1 ALA 162 HA -0.11 0.24 0.89 -0.75 4.34 4.60 1a81G1 ALA 162 HB3 -0.43 -0.01 0.09 -0.04 1.41 1.02 1a81G1 HIS 163 H 0.44 -0.04 0.26 -0.55 8.41 8.53 1a81G1 HIS 163 HA -0.01 0.09 0.45 -0.75 4.63 4.41 1a81G1 HIS 163 HB2 0.02 0.12 0.04 -0.04 3.26 3.40 1a81G1 HIS 163 HB3 0.45 -0.19 0.16 -0.04 3.20 3.58 1a81G1 HIS 163 HD2 -0.82 0.05 -0.12 -0.04 6.97 6.04 1a81G1 HIS 163 HE1 -0.06 0.07 0.17 -0.04 7.75 7.89 1a81G1 GLU 164 H -0.39 -0.02 -0.51 -0.55 8.60 7.13 1a81G1 GLU 164 HA -0.02 0.06 0.30 -0.75 4.29 3.87 1a81G1 GLU 164 HB2 -0.10 0.06 -0.15 -0.04 2.09 1.86 1a81G1 GLU 164 HB3 -0.05 0.04 -0.05 -0.04 1.99 1.88 1a81G1 GLU 164 HG2 -0.56 -0.13 -0.01 -0.04 2.34 1.60 1a81G1 GLU 164 HG3 -0.04 0.09 -0.10 -0.04 2.34 2.25 1a81G1 LYS 165 H -0.09 0.32 -0.36 -0.55 8.42 7.73 1a81G1 LYS 165 HA -0.09 0.16 0.71 -0.75 4.32 4.35 1a81G1 LYS 165 HB2 -0.05 -0.06 0.00 -0.04 1.87 1.72 1a81G1 LYS 165 HB3 -0.04 0.06 0.04 -0.04 1.79 1.80 1a81G1 LYS 165 HG2 -0.06 0.03 0.18 -0.04 1.46 1.57 1a81G1 LYS 165 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.39 1a81G1 LYS 165 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 1a81G1 LYS 165 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 1a81G1 LYS 165 HE2 -0.03 0.04 0.02 -0.04 2.99 2.98 1a81G1 LYS 165 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.97 1a81G1 MET 166 H -0.28 0.32 -0.19 -0.55 8.47 7.77 1a81G1 MET 166 HA -0.22 0.19 0.78 -0.75 4.52 4.51 1a81G1 MET 166 HB2 -2.03 -0.05 0.16 -0.04 2.15 0.19 1a81G1 MET 166 HB3 -0.44 -0.01 0.07 -0.04 2.03 1.60 1a81G1 MET 166 HG2 -0.06 0.14 0.08 -0.04 2.63 2.75 1a81G1 MET 166 HG3 0.41 -0.19 -0.02 -0.04 2.56 2.72 1a81G1 MET 166 HE3 0.05 -0.00 -0.17 -0.04 2.10 1.94 1a81G1 PRO 167 HA -0.17 0.09 0.37 -0.51 4.44 4.22 1a81G1 PRO 167 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 1a81G1 PRO 167 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1a81G1 PRO 167 HG2 0.06 -0.03 0.11 -0.04 2.03 2.13 1a81G1 PRO 167 HG3 0.02 0.06 0.12 -0.04 2.03 2.18 1a81G1 PRO 167 HD2 -0.13 0.04 0.35 -0.04 3.68 3.91 1a81G1 PRO 167 HD3 -0.11 0.22 0.25 -0.04 3.65 3.97 1a81G1 TRP 168 H -0.74 0.03 -0.19 -0.55 7.97 6.52 1a81G1 TRP 168 HA -0.21 0.24 0.47 -0.75 4.62 4.37 1a81G1 TRP 168 HB2 -0.06 -0.10 -0.06 -0.04 3.23 2.97 1a81G1 TRP 168 HB3 -0.87 0.03 0.03 -0.04 3.23 2.38 1a81G1 TRP 168 HD1 0.15 0.06 -0.00 -0.04 7.22 7.39 1a81G1 TRP 168 HE1 0.21 0.02 -0.02 -0.04 10.20 10.37 1a81G1 TRP 168 HE3 0.31 0.00 -0.31 -0.04 7.59 7.55 1a81G1 TRP 168 HZ2 0.26 -0.01 -0.01 -0.04 7.44 7.65 1a81G1 TRP 168 HZ3 0.19 -0.05 -0.09 -0.04 7.13 7.13 1a81G1 TRP 168 HH2 0.26 -0.25 -0.02 -0.04 7.19 7.14 1a81G1 PHE 169 H -0.38 0.52 -0.34 -0.55 8.34 7.59 1a81G1 PHE 169 HA 0.16 0.18 0.83 -0.75 4.62 5.04 1a81G1 PHE 169 HB2 -0.50 -0.24 0.06 -0.04 3.15 2.43 1a81G1 PHE 169 HB3 -0.52 0.36 0.22 -0.04 3.06 3.08 1a81G1 PHE 169 HD2 -0.13 0.31 0.04 -0.04 7.28 7.46 1a81G1 PHE 169 HE2 -0.26 -0.05 -0.10 -0.04 7.38 6.92 1a81G1 PHE 169 HZ -0.22 -0.04 -0.10 -0.04 7.32 6.92 1a81G1 HIS 170 H 0.08 0.42 0.11 -0.55 8.41 8.47 1a81G1 HIS 170 HA -0.35 0.14 0.85 -0.75 4.63 4.51 1a81G1 HIS 170 HB2 -0.07 -0.03 0.01 -0.04 3.26 3.13 1a81G1 HIS 170 HB3 -0.13 -0.07 -0.04 -0.04 3.20 2.91 1a81G1 HIS 170 HD2 -0.11 -0.16 -1.11 -0.04 6.97 5.54 1a81G1 HIS 170 HE1 -0.05 0.29 -0.61 -0.04 7.75 7.34 1a81G1 GLY 171 H -0.79 0.24 -0.07 -0.55 8.43 7.27 1a81G1 GLY 171 HA2 -0.57 0.01 0.24 -0.51 4.01 3.18 1a81G1 GLY 171 HA3 -0.31 -0.02 0.35 -0.51 4.01 3.52 1a81G1 LYS 172 H -0.12 0.07 0.14 -0.55 8.42 7.96 1a81G1 LYS 172 HA -0.05 0.10 0.69 -0.75 4.32 4.31 1a81G1 LYS 172 HB2 -0.05 -0.04 0.15 -0.04 1.87 1.89 1a81G1 LYS 172 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.68 1a81G1 LYS 172 HG2 -0.02 0.06 -0.08 -0.04 1.46 1.38 1a81G1 LYS 172 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.39 1a81G1 LYS 172 HD2 0.01 -0.01 -0.21 -0.04 1.69 1.44 1a81G1 LYS 172 HD3 -0.01 -0.06 -0.11 -0.04 1.68 1.46 1a81G1 LYS 172 HE2 -0.00 0.18 -0.02 -0.04 2.99 3.11 1a81G1 LYS 172 HE3 0.01 -0.10 -0.15 -0.04 2.99 2.70 1a81G1 ILE 173 H -0.01 0.38 0.23 -0.55 8.25 8.30 1a81G1 ILE 173 HA -0.01 0.03 0.62 -0.75 4.18 4.06 1a81G1 ILE 173 HB 0.01 0.13 -0.16 -0.04 1.89 1.83 1a81G1 ILE 173 HG12 -0.00 -0.11 -0.09 -0.04 1.49 1.25 1a81G1 ILE 173 HG13 -0.03 0.34 0.17 -0.04 1.21 1.65 1a81G1 ILE 173 HG23 0.02 -0.01 -0.29 -0.04 0.93 0.61 1a81G1 ILE 173 HD13 -0.03 0.00 -0.45 -0.04 0.88 0.36 1a81G1 SER 174 H -0.00 0.10 0.11 -0.55 8.46 8.12 1a81G1 SER 174 HA -0.01 0.16 0.45 -0.75 4.49 4.34 1a81G1 SER 174 HB2 -0.01 0.06 0.18 -0.04 3.95 4.14 1a81G1 SER 174 HB3 -0.01 0.14 0.17 -0.04 3.93 4.19 1a81G1 ARG 175 H -0.03 0.16 0.19 -0.55 8.46 8.22 1a81G1 ARG 175 HA -0.09 0.18 0.42 -0.75 4.34 4.10 1a81G1 ARG 175 HB2 -0.10 0.04 0.14 -0.04 1.90 1.94 1a81G1 ARG 175 HB3 -0.09 -0.03 0.09 -0.04 1.80 1.73 1a81G1 ARG 175 HG2 -0.53 -0.00 0.05 -0.04 1.67 1.15 1a81G1 ARG 175 HG3 -0.38 0.03 0.02 -0.04 1.67 1.31 1a81G1 ARG 175 HD2 -0.12 0.01 0.00 -0.04 3.22 3.07 1a81G1 ARG 175 HD3 -0.10 -0.03 -0.08 -0.04 3.22 2.97 1a81G1 GLU 176 H -0.01 -0.01 -0.21 -0.55 8.60 7.82 1a81G1 GLU 176 HA 0.03 0.17 0.62 -0.75 4.29 4.35 1a81G1 GLU 176 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 1a81G1 GLU 176 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 1a81G1 GLU 176 HG2 -0.00 0.08 -0.00 -0.04 2.34 2.37 1a81G1 GLU 176 HG3 -0.01 0.06 -0.09 -0.04 2.34 2.26 1a81G1 GLU 177 H 0.01 -0.05 -0.11 -0.55 8.60 7.90 1a81G1 GLU 177 HA 0.01 0.06 0.31 -0.75 4.29 3.91 1a81G1 GLU 177 HB2 0.00 -0.22 0.15 -0.04 2.09 1.99 1a81G1 GLU 177 HB3 0.02 0.22 -0.13 -0.04 1.99 2.06 1a81G1 GLU 177 HG2 0.00 0.12 -0.00 -0.04 2.34 2.41 1a81G1 GLU 177 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 1a81G1 SER 178 H 0.04 0.05 -1.17 -0.55 8.46 6.83 1a81G1 SER 178 HA 0.05 0.11 0.30 -0.75 4.49 4.20 1a81G1 SER 178 HB2 0.15 -0.00 -0.15 -0.04 3.95 3.91 1a81G1 SER 178 HB3 0.07 0.03 -0.14 -0.04 3.93 3.85 1a81G1 GLU 179 H 0.12 0.35 0.01 -0.55 8.60 8.54 1a81G1 GLU 179 HA 0.06 0.02 0.26 -0.75 4.29 3.88 1a81G1 GLU 179 HB2 0.06 -0.07 0.19 -0.04 2.09 2.22 1a81G1 GLU 179 HB3 0.05 0.01 0.02 -0.04 1.99 2.04 1a81G1 GLU 179 HG2 0.28 -0.01 0.09 -0.04 2.34 2.66 1a81G1 GLU 179 HG3 0.14 0.05 0.12 -0.04 2.34 2.61 1a81G1 GLN 180 H 0.04 0.31 -0.25 -0.55 8.47 8.02 1a81G1 GLN 180 HA 0.02 -0.01 0.29 -0.75 4.36 3.91 1a81G1 GLN 180 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 1a81G1 GLN 180 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 1a81G1 GLN 180 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 1a81G1 GLN 180 HG3 0.01 0.02 -0.07 -0.04 2.39 2.31 1a81G1 GLN 180 HE21 0.00 -0.07 -0.03 -0.04 6.97 6.83 1a81G1 GLN 180 HE22 0.01 0.09 0.03 -0.04 7.69 7.78 1a81G1 ILE 181 H 0.03 0.30 -0.08 -0.55 8.25 7.95 1a81G1 ILE 181 HA 0.03 -0.12 0.26 -0.75 4.18 3.59 1a81G1 ILE 181 HB 0.05 0.31 0.28 -0.04 1.89 2.48 1a81G1 ILE 181 HG12 0.03 -0.11 0.08 -0.04 1.49 1.45 1a81G1 ILE 181 HG13 0.07 -0.11 0.02 -0.04 1.21 1.15 1a81G1 ILE 181 HG23 0.07 0.06 -0.24 -0.04 0.93 0.78 1a81G1 ILE 181 HD13 0.10 -0.01 0.03 -0.04 0.88 0.96 1a81G1 VAL 182 H 0.03 0.59 -0.63 -0.55 8.24 7.68 1a81G1 VAL 182 HA 0.02 0.14 0.93 -0.75 4.13 4.46 1a81G1 VAL 182 HB 0.01 -0.02 -0.18 -0.04 2.12 1.89 1a81G1 VAL 182 HG13 0.00 -0.03 -0.28 -0.04 0.97 0.62 1a81G1 VAL 182 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.67 1a81G1 LEU 183 H 0.02 0.71 0.34 -0.55 8.37 8.89 1a81G1 LEU 183 HA 0.01 0.03 0.49 -0.75 4.35 4.12 1a81G1 LEU 183 HB2 0.01 -0.00 0.06 -0.04 1.64 1.67 1a81G1 LEU 183 HB3 0.01 -0.09 0.05 -0.04 1.64 1.57 1a81G1 LEU 183 HG 0.01 -0.10 -0.02 -0.04 1.64 1.49 1a81G1 LEU 183 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1a81G1 LEU 183 HD23 0.02 -0.03 -0.18 -0.04 0.89 0.66 1a81G1 ILE 184 H 0.01 0.30 -0.53 -0.55 8.25 7.49 1a81G1 ILE 184 HA 0.01 -0.03 0.52 -0.75 4.18 3.92 1a81G1 ILE 184 HB 0.01 0.14 -0.10 -0.04 1.89 1.91 1a81G1 ILE 184 HG12 0.02 0.20 -0.45 -0.04 1.49 1.22 1a81G1 ILE 184 HG13 0.01 -0.11 -0.17 -0.04 1.21 0.90 1a81G1 ILE 184 HG23 0.01 -0.04 -0.05 -0.04 0.93 0.80 1a81G1 ILE 184 HD13 0.01 -0.11 -0.29 -0.04 0.88 0.45 1a81G1 GLY 185 H 0.01 -0.01 0.10 -0.55 8.43 7.98 1a81G1 GLY 185 HA2 0.01 -0.07 0.30 -0.51 4.01 3.73 1a81G1 GLY 185 HA3 0.01 0.05 0.41 -0.51 4.01 3.96 1a81G1 SER 186 H 0.01 0.04 0.14 -0.55 8.46 8.11 1a81G1 SER 186 HA 0.01 -0.08 0.38 -0.75 4.49 4.04 1a81G1 SER 186 HB2 0.02 0.09 0.15 -0.04 3.95 4.16 1a81G1 SER 186 HB3 0.02 -0.05 0.08 -0.04 3.93 3.93 1a81G1 LYS 187 H 0.01 0.06 0.10 -0.55 8.42 8.03 1a81G1 LYS 187 HA 0.01 0.32 0.69 -0.75 4.32 4.59 1a81G1 LYS 187 HB2 0.00 -0.12 0.19 -0.04 1.87 1.90 1a81G1 LYS 187 HB3 0.00 0.12 0.08 -0.04 1.79 1.95 1a81G1 LYS 187 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1a81G1 LYS 187 HG3 0.01 0.13 0.08 -0.04 1.46 1.64 1a81G1 LYS 187 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1a81G1 LYS 187 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1a81G1 LYS 187 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1a81G1 LYS 187 HE3 0.01 -0.10 0.10 -0.04 2.99 2.95 1a81G1 THR 188 H 0.02 0.10 -0.62 -0.55 8.28 7.24 1a81G1 THR 188 HA 0.02 0.00 0.44 -0.75 4.39 4.10 1a81G1 THR 188 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 1a81G1 THR 188 HG23 0.03 0.03 -0.05 -0.04 1.22 1.18 1a81G1 ASN 189 H 0.02 0.06 0.17 -0.55 8.53 8.24 1a81G1 ASN 189 HA 0.03 0.06 0.46 -0.75 4.76 4.56 1a81G1 ASN 189 HB2 0.01 -0.03 0.20 -0.04 2.88 3.01 1a81G1 ASN 189 HB3 0.04 0.07 0.00 -0.04 2.79 2.86 1a81G1 ASN 189 HD21 -0.10 -0.08 0.10 -0.04 7.03 6.90 1a81G1 ASN 189 HD22 -0.02 0.05 0.07 -0.04 7.74 7.80 1a81G1 GLY 190 H 0.08 0.66 0.37 -0.55 8.43 8.99 1a81G1 GLY 190 HA2 0.09 0.03 0.31 -0.51 4.01 3.94 1a81G1 GLY 190 HA3 0.08 0.19 0.61 -0.51 4.01 4.37 1a81G1 LYS 191 H 0.09 0.22 -0.08 -0.55 8.42 8.09 1a81G1 LYS 191 HA 0.16 0.16 0.56 -0.75 4.32 4.45 1a81G1 LYS 191 HB2 0.06 0.04 0.09 -0.04 1.87 2.02 1a81G1 LYS 191 HB3 0.05 -0.05 0.12 -0.04 1.79 1.86 1a81G1 LYS 191 HG2 0.00 -0.05 -0.06 -0.04 1.46 1.31 1a81G1 LYS 191 HG3 0.02 0.22 0.04 -0.04 1.46 1.70 1a81G1 LYS 191 HD2 0.02 -0.13 0.03 -0.04 1.69 1.57 1a81G1 LYS 191 HD3 0.03 -0.10 0.03 -0.04 1.68 1.59 1a81G1 LYS 191 HE2 0.02 -0.06 0.10 -0.04 2.99 3.01 1a81G1 LYS 191 HE3 0.01 -0.08 0.10 -0.04 2.99 2.98 1a81G1 PHE 192 H -0.02 0.39 0.30 -0.55 8.34 8.46 1a81G1 PHE 192 HA 0.02 0.29 1.14 -0.75 4.62 5.32 1a81G1 PHE 192 HB2 0.03 0.03 0.07 -0.04 3.15 3.24 1a81G1 PHE 192 HB3 0.02 0.03 -0.32 -0.04 3.06 2.75 1a81G1 PHE 192 HD2 0.04 0.04 -0.20 -0.04 7.28 7.13 1a81G1 PHE 192 HE2 -0.16 0.07 -0.34 -0.04 7.38 6.91 1a81G1 PHE 192 HZ -0.22 -0.02 -0.14 -0.04 7.32 6.90 1a81G1 LEU 193 H 0.17 0.66 0.45 -0.55 8.37 9.10 1a81G1 LEU 193 HA -0.04 0.06 0.65 -0.75 4.35 4.27 1a81G1 LEU 193 HB2 -0.69 0.18 0.20 -0.04 1.64 1.29 1a81G1 LEU 193 HB3 -0.35 -0.06 -0.35 -0.04 1.64 0.83 1a81G1 LEU 193 HG -0.16 -0.04 -0.33 -0.04 1.64 1.06 1a81G1 LEU 193 HD13 -1.12 0.00 -0.20 -0.04 0.93 -0.43 1a81G1 LEU 193 HD23 -0.02 -0.05 -0.19 -0.04 0.89 0.58 1a81G1 ILE 194 H 0.34 0.75 0.38 -0.55 8.25 9.17 1a81G1 ILE 194 HA 0.23 0.27 1.19 -0.75 4.18 5.11 1a81G1 ILE 194 HB 0.41 -0.06 -0.06 -0.04 1.89 2.14 1a81G1 ILE 194 HG12 0.62 -0.02 -0.22 -0.04 1.49 1.82 1a81G1 ILE 194 HG13 0.85 0.01 -0.03 -0.04 1.21 2.00 1a81G1 ILE 194 HG23 0.23 0.11 -0.05 -0.04 0.93 1.18 1a81G1 ILE 194 HD13 0.43 -0.03 -0.14 -0.04 0.88 1.09 1a81G1 ARG 195 H 0.19 0.33 0.26 -0.55 8.46 8.68 1a81G1 ARG 195 HA 0.12 0.28 0.87 -0.75 4.34 4.85 1a81G1 ARG 195 HB2 0.04 0.09 0.08 -0.04 1.90 2.07 1a81G1 ARG 195 HB3 0.06 0.08 -0.01 -0.04 1.80 1.88 1a81G1 ARG 195 HG2 0.09 -0.01 -0.12 -0.04 1.67 1.59 1a81G1 ARG 195 HG3 0.14 -0.07 0.13 -0.04 1.67 1.82 1a81G1 ARG 195 HD2 0.08 -0.05 -0.26 -0.04 3.22 2.94 1a81G1 ARG 195 HD3 0.04 0.23 -0.16 -0.04 3.22 3.30 1a81G1 ALA 196 H -0.00 0.47 0.20 -0.55 8.40 8.52 1a81G1 ALA 196 HA -0.04 -0.01 0.67 -0.75 4.34 4.20 1a81G1 ALA 196 HB3 -0.18 0.03 0.01 -0.04 1.41 1.23 1a81G1 ARG 197 H 0.18 0.56 0.30 -0.55 8.46 8.95 1a81G1 ARG 197 HA 0.05 0.13 0.66 -0.75 4.34 4.43 1a81G1 ARG 197 HB2 0.11 -0.02 -0.04 -0.04 1.90 1.92 1a81G1 ARG 197 HB3 0.06 -0.10 0.12 -0.04 1.80 1.85 1a81G1 ARG 197 HG2 0.06 0.00 -0.11 -0.04 1.67 1.58 1a81G1 ARG 197 HG3 0.11 0.01 -0.51 -0.04 1.67 1.24 1a81G1 ARG 197 HD2 0.12 0.12 -0.47 -0.04 3.22 2.95 1a81G1 ARG 197 HD3 0.15 -0.09 -0.48 -0.04 3.22 2.75 1a81G1 ASP 198 H 0.05 0.09 0.11 -0.55 8.40 8.09 1a81G1 ASP 198 HA 0.04 0.12 0.04 -0.75 4.63 4.09 1a81G1 ASP 198 HB2 0.04 -0.04 0.16 -0.04 2.71 2.82 1a81G1 ASP 198 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 1a81G1 ASN 199 H 0.10 -0.07 -0.08 -0.55 8.53 7.93 1a81G1 ASN 199 HA 0.07 0.30 0.78 -0.75 4.76 5.15 1a81G1 ASN 199 HB2 0.06 0.08 0.11 -0.04 2.88 3.09 1a81G1 ASN 199 HB3 0.10 -0.28 0.29 -0.04 2.79 2.86 1a81G1 ASN 199 HD21 0.05 0.07 -0.03 -0.04 7.03 7.08 1a81G1 ASN 199 HD22 0.05 0.10 0.01 -0.04 7.74 7.86 1a81G1 ASN 200 H 0.13 0.07 0.17 -0.55 8.53 8.36 1a81G1 ASN 200 HA 0.39 0.17 0.47 -0.75 4.76 5.03 1a81G1 ASN 200 HB2 0.10 -0.04 -0.01 -0.04 2.88 2.89 1a81G1 ASN 200 HB3 0.14 0.03 0.16 -0.04 2.79 3.08 1a81G1 ASN 200 HD21 0.08 0.00 0.00 -0.04 7.03 7.08 1a81G1 ASN 200 HD22 0.10 -0.01 0.02 -0.04 7.74 7.80 1a81G1 GLY 201 H 0.17 -0.14 0.17 -0.55 8.43 8.09 1a81G1 GLY 201 HA2 -0.08 0.28 0.85 -0.51 4.01 4.56 1a81G1 GLY 201 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 1a81G1 SER 202 H 0.15 -0.08 0.11 -0.55 8.46 8.09 1a81G1 SER 202 HA 0.01 0.27 1.07 -0.75 4.49 5.09 1a81G1 SER 202 HB2 0.06 -0.01 0.06 -0.04 3.95 4.01 1a81G1 SER 202 HB3 0.11 -0.17 0.13 -0.04 3.93 3.95 1a81G1 TYR 203 H 0.11 0.34 0.06 -0.55 8.29 8.24 1a81G1 TYR 203 HA 0.11 0.05 0.86 -0.75 4.56 4.82 1a81G1 TYR 203 HB2 0.09 -0.06 -0.15 -0.04 3.06 2.90 1a81G1 TYR 203 HB3 0.16 0.11 -0.06 -0.04 2.98 3.15 1a81G1 TYR 203 HD2 0.09 0.16 -0.93 -0.04 7.15 6.43 1a81G1 TYR 203 HE2 0.05 -0.11 -0.31 -0.04 6.85 6.43 1a81G1 ALA 204 H 0.27 0.74 0.33 -0.55 8.40 9.20 1a81G1 ALA 204 HA 0.16 0.14 0.82 -0.75 4.34 4.70 1a81G1 ALA 204 HB3 0.13 -0.00 -0.07 -0.04 1.41 1.43 1a81G1 LEU 205 H 0.16 0.63 0.34 -0.55 8.37 8.96 1a81G1 LEU 205 HA 0.18 0.25 1.15 -0.75 4.35 5.17 1a81G1 LEU 205 HB2 0.08 0.01 0.05 -0.04 1.64 1.74 1a81G1 LEU 205 HB3 0.16 -0.06 0.09 -0.04 1.64 1.79 1a81G1 LEU 205 HG 0.04 -0.06 -0.09 -0.04 1.64 1.49 1a81G1 LEU 205 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.63 1a81G1 LEU 205 HD23 0.20 0.05 -0.03 -0.04 0.89 1.06 1a81G1 CYS 206 H 0.16 0.75 0.41 -0.55 8.50 9.27 1a81G1 CYS 206 HA -0.05 0.41 1.09 -0.75 4.58 5.27 1a81G1 CYS 206 HB2 0.03 0.02 -0.08 -0.04 2.97 2.90 1a81G1 CYS 206 HB3 -0.04 -0.04 -0.08 -0.04 2.97 2.76 1a81G1 LEU 207 H -0.07 0.48 0.35 -0.55 8.37 8.57 1a81G1 LEU 207 HA 0.09 0.42 0.91 -0.75 4.35 5.02 1a81G1 LEU 207 HB2 0.16 0.09 -0.15 -0.04 1.64 1.69 1a81G1 LEU 207 HB3 0.11 -0.09 -0.39 -0.04 1.64 1.22 1a81G1 LEU 207 HG 0.08 0.05 -0.49 -0.04 1.64 1.24 1a81G1 LEU 207 HD13 0.05 -0.00 -0.28 -0.04 0.93 0.65 1a81G1 LEU 207 HD23 0.03 -0.06 -0.12 -0.04 0.89 0.70 1a81G1 LEU 208 H 0.08 0.46 0.19 -0.55 8.37 8.55 1a81G1 LEU 208 HA 0.02 0.30 0.92 -0.75 4.35 4.84 1a81G1 LEU 208 HB2 0.02 0.10 -0.09 -0.04 1.64 1.63 1a81G1 LEU 208 HB3 0.05 -0.03 0.20 -0.04 1.64 1.81 1a81G1 LEU 208 HG 0.02 -0.24 -0.38 -0.04 1.64 1.00 1a81G1 LEU 208 HD13 0.00 0.02 -0.27 -0.04 0.93 0.64 1a81G1 LEU 208 HD23 0.02 0.24 -0.22 -0.04 0.89 0.89 1a81G1 HIS 209 H 0.07 0.91 0.17 -0.55 8.41 9.02 1a81G1 HIS 209 HA 0.00 0.06 0.92 -0.75 4.63 4.86 1a81G1 HIS 209 HB2 0.00 0.04 -0.30 -0.04 3.26 2.96 1a81G1 HIS 209 HB3 -0.02 0.03 0.02 -0.04 3.20 3.19 1a81G1 HIS 209 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.84 1a81G1 HIS 209 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 1a81G1 GLU 210 H -0.17 0.15 0.09 -0.55 8.60 8.13 1a81G1 GLU 210 HA -0.14 0.04 0.36 -0.75 4.29 3.80 1a81G1 GLU 210 HB2 -0.20 0.11 0.31 -0.04 2.09 2.27 1a81G1 GLU 210 HB3 -0.17 0.00 0.17 -0.04 1.99 1.95 1a81G1 GLU 210 HG2 -1.58 -0.08 -0.53 -0.04 2.34 0.11 1a81G1 GLU 210 HG3 -0.47 0.03 -0.06 -0.04 2.34 1.80 1a81G1 GLY 211 H -0.04 0.09 -0.14 -0.55 8.43 7.80 1a81G1 GLY 211 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 1a81G1 GLY 211 HA3 -0.02 0.09 0.36 -0.51 4.01 3.93 1a81G1 LYS 212 H -0.02 0.43 -0.86 -0.55 8.42 7.42 1a81G1 LYS 212 HA -0.00 0.13 0.78 -0.75 4.32 4.48 1a81G1 LYS 212 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 1a81G1 LYS 212 HB3 0.03 0.10 0.06 -0.04 1.79 1.94 1a81G1 LYS 212 HG2 -0.01 0.08 -0.18 -0.04 1.46 1.31 1a81G1 LYS 212 HG3 -0.00 -0.09 0.13 -0.04 1.46 1.46 1a81G1 LYS 212 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1a81G1 LYS 212 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 1a81G1 LYS 212 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1a81G1 LYS 212 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1a81G1 VAL 213 H -0.02 0.13 0.17 -0.55 8.24 7.97 1a81G1 VAL 213 HA -0.06 0.31 1.00 -0.75 4.13 4.62 1a81G1 VAL 213 HB -0.05 -0.06 0.11 -0.04 2.12 2.08 1a81G1 VAL 213 HG13 -0.39 -0.04 -0.31 -0.04 0.97 0.19 1a81G1 VAL 213 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.69 1a81G1 LEU 214 H -0.14 0.79 0.36 -0.55 8.37 8.84 1a81G1 LEU 214 HA -0.22 0.13 1.07 -0.75 4.35 4.58 1a81G1 LEU 214 HB2 -0.15 -0.00 0.05 -0.04 1.64 1.49 1a81G1 LEU 214 HB3 -0.37 0.02 -0.03 -0.04 1.64 1.22 1a81G1 LEU 214 HG -0.05 -0.02 -0.42 -0.04 1.64 1.11 1a81G1 LEU 214 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.70 1a81G1 LEU 214 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.70 1a81G1 HIS 215 H -0.13 0.17 0.21 -0.55 8.41 8.11 1a81G1 HIS 215 HA -0.01 0.42 0.98 -0.75 4.63 5.27 1a81G1 HIS 215 HB2 -0.04 -0.03 0.14 -0.04 3.26 3.29 1a81G1 HIS 215 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.13 1a81G1 HIS 215 HD2 -0.02 0.02 0.00 -0.04 6.97 6.93 1a81G1 HIS 215 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 1a81G1 TYR 216 H 0.17 0.71 0.39 -0.55 8.29 9.02 1a81G1 TYR 216 HA 0.02 0.12 0.92 -0.75 4.56 4.86 1a81G1 TYR 216 HB2 -0.05 0.03 0.12 -0.04 3.06 3.12 1a81G1 TYR 216 HB3 -0.07 0.03 0.02 -0.04 2.98 2.92 1a81G1 TYR 216 HD2 -0.06 0.02 -0.03 -0.04 7.15 7.04 1a81G1 TYR 216 HE2 -0.07 -0.02 -0.01 -0.04 6.85 6.71 1a81G1 ARG 217 H 0.15 0.16 0.16 -0.55 8.46 8.37 1a81G1 ARG 217 HA 0.10 0.06 0.59 -0.75 4.34 4.33 1a81G1 ARG 217 HB2 0.08 -0.01 0.19 -0.04 1.90 2.12 1a81G1 ARG 217 HB3 0.07 0.01 0.05 -0.04 1.80 1.89 1a81G1 ARG 217 HG2 0.06 0.00 0.09 -0.04 1.67 1.78 1a81G1 ARG 217 HG3 0.05 -0.03 0.04 -0.04 1.67 1.69 1a81G1 ARG 217 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 1a81G1 ARG 217 HD3 0.05 -0.00 0.02 -0.04 3.22 3.24 1a81G1 ILE 218 H 0.09 0.60 0.43 -0.55 8.25 8.83 1a81G1 ILE 218 HA 0.04 0.17 0.79 -0.75 4.18 4.42 1a81G1 ILE 218 HB 0.10 -0.04 -0.25 -0.04 1.89 1.67 1a81G1 ILE 218 HG12 0.01 -0.01 -0.16 -0.04 1.49 1.29 1a81G1 ILE 218 HG13 0.07 0.10 -0.52 -0.04 1.21 0.82 1a81G1 ILE 218 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.66 1a81G1 ILE 218 HD13 0.07 -0.01 -0.28 -0.04 0.88 0.62 1a81G1 ASP 219 H 0.00 0.25 0.10 -0.55 8.40 8.21 1a81G1 ASP 219 HA -0.03 0.13 0.67 -0.75 4.63 4.65 1a81G1 ASP 219 HB2 0.00 0.01 -0.14 -0.04 2.71 2.54 1a81G1 ASP 219 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1a81G1 LYS 220 H -0.05 0.18 0.06 -0.55 8.42 8.05 1a81G1 LYS 220 HA -0.05 0.18 0.60 -0.75 4.32 4.30 1a81G1 LYS 220 HB2 -0.13 0.06 0.01 -0.04 1.87 1.77 1a81G1 LYS 220 HB3 -0.06 -0.11 0.22 -0.04 1.79 1.80 1a81G1 LYS 220 HG2 -0.04 0.03 -0.07 -0.04 1.46 1.34 1a81G1 LYS 220 HG3 -0.05 -0.10 -0.21 -0.04 1.46 1.05 1a81G1 LYS 220 HD2 -0.04 -0.04 0.08 -0.04 1.69 1.64 1a81G1 LYS 220 HD3 -0.04 0.02 0.04 -0.04 1.68 1.66 1a81G1 LYS 220 HE2 -0.12 -0.03 -0.08 -0.04 2.99 2.71 1a81G1 LYS 220 HE3 -0.16 0.02 0.05 -0.04 2.99 2.87 1a81G1 ASP 221 H -0.01 0.49 0.09 -0.55 8.40 8.42 1a81G1 ASP 221 HA -0.01 0.10 0.45 -0.75 4.63 4.43 1a81G1 ASP 221 HB2 -0.00 -0.10 0.18 -0.04 2.71 2.75 1a81G1 ASP 221 HB3 0.00 0.11 0.11 -0.04 2.70 2.87 1a81G1 LYS 222 H -0.01 0.14 0.15 -0.55 8.42 8.16 1a81G1 LYS 222 HA -0.01 0.09 0.39 -0.75 4.32 4.03 1a81G1 THR 223 H -0.02 0.02 -0.29 -0.55 8.28 7.44 1a81G1 THR 223 HA -0.03 0.11 0.37 -0.75 4.39 4.09 1a81G1 THR 223 HB -0.07 0.02 -0.17 -0.04 4.32 4.06 1a81G1 THR 223 HG23 -0.06 0.01 0.06 -0.04 1.22 1.18 1a81G1 GLY 224 H -0.03 0.79 -0.32 -0.55 8.43 8.32 1a81G1 GLY 224 HA2 -0.04 0.02 0.23 -0.51 4.01 3.71 1a81G1 GLY 224 HA3 -0.04 0.09 0.57 -0.51 4.01 4.12 1a81G1 LYS 225 H -0.04 -0.01 -0.12 -0.55 8.42 7.70 1a81G1 LYS 225 HA -0.05 0.31 0.91 -0.75 4.32 4.73 1a81G1 LYS 225 HB2 -0.06 -0.18 -0.00 -0.04 1.87 1.59 1a81G1 LYS 225 HB3 -0.03 0.04 0.00 -0.04 1.79 1.76 1a81G1 LYS 225 HG2 -0.19 -0.05 -0.10 -0.04 1.46 1.09 1a81G1 LYS 225 HG3 -0.19 0.14 -0.11 -0.04 1.46 1.26 1a81G1 LYS 225 HD2 -0.13 0.10 -0.38 -0.04 1.69 1.23 1a81G1 LYS 225 HD3 -0.16 -0.08 -0.10 -0.04 1.68 1.29 1a81G1 LYS 225 HE2 -0.25 0.06 -0.05 -0.04 2.99 2.71 1a81G1 LYS 225 HE3 -0.36 -0.05 -0.04 -0.04 2.99 2.50 1a81G1 LEU 226 H 0.01 0.00 0.19 -0.55 8.37 8.02 1a81G1 LEU 226 HA -0.02 0.35 0.68 -0.75 4.35 4.61 1a81G1 LEU 226 HB2 -0.00 -0.06 -0.14 -0.04 1.64 1.40 1a81G1 LEU 226 HB3 -0.11 -0.04 -0.08 -0.04 1.64 1.36 1a81G1 LEU 226 HG -0.11 0.02 -0.10 -0.04 1.64 1.41 1a81G1 LEU 226 HD13 0.02 0.08 -0.21 -0.04 0.93 0.77 1a81G1 LEU 226 HD23 -0.17 -0.01 -0.19 -0.04 0.89 0.48 1a81G1 SER 227 H 0.03 0.22 0.29 -0.55 8.46 8.46 1a81G1 SER 227 HA 0.22 -0.06 0.44 -0.75 4.49 4.33 1a81G1 SER 227 HB2 0.15 0.45 0.15 -0.04 3.95 4.66 1a81G1 SER 227 HB3 0.16 0.17 0.17 -0.04 3.93 4.39 1a81G1 ILE 228 H 0.11 0.09 0.13 -0.55 8.25 8.04 1a81G1 ILE 228 HA 0.04 0.34 0.61 -0.75 4.18 4.41 1a81G1 ILE 228 HB -0.00 -0.03 0.00 -0.04 1.89 1.81 1a81G1 ILE 228 HG12 -0.05 0.01 0.01 -0.04 1.49 1.42 1a81G1 ILE 228 HG13 -0.03 -0.06 0.09 -0.04 1.21 1.17 1a81G1 ILE 228 HG23 -0.02 0.07 0.03 -0.04 0.93 0.96 1a81G1 ILE 228 HD13 -0.44 -0.01 -0.03 -0.04 0.88 0.35 1a81G1 PRO 229 HA 0.04 -0.01 0.45 -0.51 4.44 4.40 1a81G1 PRO 229 HB2 0.05 0.02 0.10 -0.04 2.28 2.41 1a81G1 PRO 229 HB3 0.04 -0.00 0.09 -0.04 2.02 2.11 1a81G1 PRO 229 HG2 0.06 -0.02 0.11 -0.04 2.03 2.13 1a81G1 PRO 229 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 1a81G1 PRO 229 HD2 0.07 0.06 0.27 -0.04 3.68 4.03 1a81G1 PRO 229 HD3 0.05 0.22 0.19 -0.04 3.65 4.07 1a81G1 GLU 230 H 0.03 0.08 0.19 -0.55 8.60 8.35 1a81G1 GLU 230 HA 0.02 -0.04 0.34 -0.75 4.29 3.87 1a81G1 GLU 230 HB2 0.03 0.17 0.22 -0.04 2.09 2.47 1a81G1 GLU 230 HB3 0.02 -0.05 0.18 -0.04 1.99 2.10 1a81G1 GLU 230 HG2 0.03 -0.12 -0.67 -0.04 2.34 1.55 1a81G1 GLU 230 HG3 0.03 0.00 -0.09 -0.04 2.34 2.24 1a81G1 GLY 231 H 0.06 0.48 -0.20 -0.55 8.43 8.22 1a81G1 GLY 231 HA2 0.08 0.20 1.05 -0.51 4.01 4.82 1a81G1 GLY 231 HA3 0.13 -0.03 0.22 -0.51 4.01 3.83 1a81G1 LYS 232 H 0.12 0.12 0.15 -0.55 8.42 8.26 1a81G1 LYS 232 HA -0.17 -0.00 0.33 -0.75 4.32 3.72 1a81G1 LYS 233 H -0.46 0.09 0.19 -0.55 8.42 7.70 1a81G1 LYS 233 HA 0.04 0.39 1.18 -0.75 4.32 5.18 1a81G1 LYS 233 HB2 -0.00 -0.12 0.10 -0.04 1.87 1.81 1a81G1 LYS 233 HB3 0.04 0.00 -0.06 -0.04 1.79 1.72 1a81G1 LYS 233 HG2 0.03 0.11 -0.08 -0.04 1.46 1.48 1a81G1 LYS 233 HG3 -0.01 0.07 -0.18 -0.04 1.46 1.29 1a81G1 LYS 233 HD2 0.05 -0.06 -0.04 -0.04 1.69 1.60 1a81G1 LYS 233 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1a81G1 LYS 233 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1a81G1 LYS 233 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1a81G1 PHE 234 H 0.40 0.69 0.31 -0.55 8.34 9.18 1a81G1 PHE 234 HA 0.11 0.51 1.16 -0.75 4.62 5.65 1a81G1 PHE 234 HB2 0.01 0.13 0.06 -0.04 3.15 3.31 1a81G1 PHE 234 HB3 0.01 -0.18 0.15 -0.04 3.06 2.99 1a81G1 PHE 234 HD2 -0.07 0.13 -0.11 -0.04 7.28 7.19 1a81G1 PHE 234 HE2 -0.28 0.12 -0.17 -0.04 7.38 7.02 1a81G1 PHE 234 HZ -0.58 0.02 -0.06 -0.04 7.32 6.65 1a81G1 ASP 235 H 0.20 0.12 0.16 -0.55 8.40 8.33 1a81G1 ASP 235 HA -0.02 0.23 0.81 -0.75 4.63 4.90 1a81G1 ASP 235 HB2 0.12 -0.10 0.03 -0.04 2.71 2.72 1a81G1 ASP 235 HB3 0.04 0.06 0.03 -0.04 2.70 2.79 1a81G1 THR 236 H 0.20 0.02 0.03 -0.55 8.28 7.98 1a81G1 THR 236 HA -0.02 0.35 0.82 -0.75 4.39 4.79 1a81G1 THR 236 HB 0.02 0.10 0.05 -0.04 4.32 4.44 1a81G1 THR 236 HG23 0.08 0.02 -0.44 -0.04 1.22 0.83 1a81G1 LEU 237 H 0.03 0.21 0.21 -0.55 8.37 8.28 1a81G1 LEU 237 HA -0.09 0.24 1.08 -0.75 4.35 4.83 1a81G1 LEU 237 HB2 0.22 -0.00 0.04 -0.04 1.64 1.86 1a81G1 LEU 237 HB3 0.04 0.07 -0.01 -0.04 1.64 1.70 1a81G1 LEU 237 HG -0.11 0.01 -0.31 -0.04 1.64 1.19 1a81G1 LEU 237 HD13 -0.73 0.01 0.12 -0.04 0.93 0.28 1a81G1 LEU 237 HD23 0.14 0.03 -0.14 -0.04 0.89 0.88 1a81G1 TRP 238 H 0.48 0.15 0.17 -0.55 7.97 8.22 1a81G1 TRP 238 HA 0.16 0.12 0.31 -0.75 4.62 4.46 1a81G1 TRP 238 HB2 0.22 0.11 0.06 -0.04 3.23 3.58 1a81G1 TRP 238 HB3 0.28 -0.05 0.10 -0.04 3.23 3.52 1a81G1 TRP 238 HD1 0.03 -0.54 -0.13 -0.04 7.22 6.54 1a81G1 TRP 238 HE1 0.03 -0.03 -0.17 -0.04 10.20 10.00 1a81G1 TRP 238 HE3 0.12 0.02 -0.05 -0.04 7.59 7.64 1a81G1 TRP 238 HZ2 0.03 -0.02 -0.10 -0.04 7.44 7.31 1a81G1 TRP 238 HZ3 0.06 0.04 -0.05 -0.04 7.13 7.14 1a81G1 TRP 238 HH2 0.03 0.02 -0.06 -0.04 7.19 7.14 1a81G1 GLN 239 H 0.51 -0.16 -1.07 -0.55 8.47 7.20 1a81G1 GLN 239 HA -0.32 0.13 0.28 -0.75 4.36 3.70 1a81G1 GLN 239 HB2 0.26 -0.17 -0.29 -0.04 2.15 1.91 1a81G1 GLN 239 HB3 0.21 0.14 -0.20 -0.04 2.02 2.13 1a81G1 GLN 239 HG2 -0.14 0.13 -0.19 -0.04 2.40 2.17 1a81G1 GLN 239 HG3 0.32 -0.04 -0.21 -0.04 2.39 2.42 1a81G1 GLN 239 HE21 0.15 -0.11 -0.61 -0.04 6.97 6.35 1a81G1 GLN 239 HE22 0.13 0.10 -0.33 -0.04 7.69 7.56 1a81G1 LEU 240 H -0.13 -0.04 -0.08 -0.55 8.37 7.58 1a81G1 LEU 240 HA -1.56 0.04 0.32 -0.75 4.35 2.40 1a81G1 LEU 240 HB2 -0.56 0.12 0.20 -0.04 1.64 1.36 1a81G1 LEU 240 HB3 -0.29 -0.08 0.15 -0.04 1.64 1.39 1a81G1 LEU 240 HG -1.05 0.01 0.02 -0.04 1.64 0.58 1a81G1 LEU 240 HD13 -0.20 -0.00 -0.10 -0.04 0.93 0.59 1a81G1 LEU 240 HD23 -0.04 -0.00 -0.54 -0.04 0.89 0.27 1a81G1 VAL 241 H -0.26 0.92 -0.21 -0.55 8.24 8.14 1a81G1 VAL 241 HA -0.27 0.04 0.33 -0.75 4.13 3.48 1a81G1 VAL 241 HB -0.64 0.01 -0.04 -0.04 2.12 1.41 1a81G1 VAL 241 HG13 -0.51 0.01 -0.21 -0.04 0.97 0.23 1a81G1 VAL 241 HG23 -0.79 -0.01 -0.14 -0.04 0.95 -0.02 1a81G1 GLU 242 H -0.22 0.45 -0.08 -0.55 8.60 8.20 1a81G1 GLU 242 HA -0.15 -0.00 0.28 -0.75 4.29 3.67 1a81G1 GLU 242 HB2 -0.27 0.44 0.33 -0.04 2.09 2.54 1a81G1 GLU 242 HB3 -0.22 0.01 0.04 -0.04 1.99 1.78 1a81G1 GLU 242 HG2 -0.15 -0.01 0.06 -0.04 2.34 2.20 1a81G1 GLU 242 HG3 -0.25 -0.03 0.03 -0.04 2.34 2.05 1a81G1 HIS 243 H -0.07 0.42 -0.79 -0.55 8.41 7.43 1a81G1 HIS 243 HA -0.30 0.01 0.56 -0.75 4.63 4.15 1a81G1 HIS 243 HB2 -0.20 -0.06 0.03 -0.04 3.26 3.00 1a81G1 HIS 243 HB3 -0.09 0.21 0.12 -0.04 3.20 3.40 1a81G1 HIS 243 HD2 -0.32 -0.09 -0.03 -0.04 6.97 6.49 1a81G1 HIS 243 HE1 -0.73 0.05 -0.05 -0.04 7.75 6.98 1a81G1 TYR 244 H 0.03 0.58 0.28 -0.55 8.29 8.63 1a81G1 TYR 244 HA -0.20 0.21 0.46 -0.75 4.56 4.28 1a81G1 TYR 244 HB2 -0.19 0.03 0.13 -0.04 3.06 3.00 1a81G1 TYR 244 HB3 -0.17 -0.08 0.11 -0.04 2.98 2.80 1a81G1 TYR 244 HD2 -0.12 0.11 0.05 -0.04 7.15 7.15 1a81G1 TYR 244 HE2 0.01 0.09 0.03 -0.04 6.85 6.95 1a81G1 SER 245 H -0.13 0.65 -0.78 -0.55 8.46 7.66 1a81G1 SER 245 HA -0.18 0.03 0.55 -0.75 4.49 4.14 1a81G1 SER 245 HB2 -0.09 0.06 -0.16 -0.04 3.95 3.72 1a81G1 SER 245 HB3 -0.16 0.02 -0.07 -0.04 3.93 3.68 1a81G1 TYR 246 H -0.02 0.72 -0.21 -0.55 8.29 8.23 1a81G1 TYR 246 HA -0.12 0.13 0.89 -0.75 4.56 4.71 1a81G1 TYR 246 HB2 -0.12 -0.07 0.08 -0.04 3.06 2.91 1a81G1 TYR 246 HB3 -0.18 0.23 0.24 -0.04 2.98 3.23 1a81G1 TYR 246 HD2 -0.28 0.14 -0.05 -0.04 7.15 6.92 1a81G1 TYR 246 HE2 -0.14 -0.09 -0.02 -0.04 6.85 6.56 1a81G1 LYS 247 H -0.09 0.45 0.10 -0.55 8.42 8.33 1a81G1 LYS 247 HA -0.26 0.09 0.57 -0.75 4.32 3.96 1a81G1 LYS 247 HB2 -0.74 0.09 -0.04 -0.04 1.87 1.14 1a81G1 LYS 247 HB3 -0.05 0.00 -0.00 -0.04 1.79 1.69 1a81G1 LYS 247 HG2 -0.07 -0.23 -0.20 -0.04 1.46 0.92 1a81G1 LYS 247 HG3 -0.16 0.02 0.06 -0.04 1.46 1.34 1a81G1 LYS 247 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1a81G1 LYS 247 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.60 1a81G1 LYS 247 HE2 -0.11 0.01 -0.01 -0.04 2.99 2.85 1a81G1 LYS 247 HE3 0.46 0.04 -0.03 -0.04 2.99 3.42 1a81G1 ALA 248 H -0.08 0.14 0.02 -0.55 8.40 7.93 1a81G1 ALA 248 HA 0.03 0.19 0.25 -0.75 4.34 4.05 1a81G1 ALA 248 HB3 -0.02 0.07 -0.07 -0.04 1.41 1.35 1a81G1 ASP 249 H -0.01 0.02 -0.23 -0.55 8.40 7.63 1a81G1 ASP 249 HA 0.04 -0.02 0.26 -0.75 4.63 4.17 1a81G1 ASP 249 HB2 0.02 -0.00 -0.18 -0.04 2.71 2.50 1a81G1 ASP 249 HB3 0.19 0.13 -0.07 -0.04 2.70 2.91 1a81G1 GLY 250 H 0.03 0.03 -0.38 -0.55 8.43 7.56 1a81G1 GLY 250 HA2 0.02 -0.04 0.27 -0.51 4.01 3.74 1a81G1 GLY 250 HA3 0.03 0.21 0.82 -0.51 4.01 4.56 1a81G1 LEU 251 H -0.03 0.65 -0.16 -0.55 8.37 8.29 1a81G1 LEU 251 HA -0.39 -0.01 0.41 -0.75 4.35 3.61 1a81G1 LEU 251 HB2 -0.09 0.17 0.13 -0.04 1.64 1.81 1a81G1 LEU 251 HB3 -0.18 -0.07 0.07 -0.04 1.64 1.42 1a81G1 LEU 251 HG -0.21 0.29 0.16 -0.04 1.64 1.84 1a81G1 LEU 251 HD13 -0.20 -0.03 0.07 -0.04 0.93 0.73 1a81G1 LEU 251 HD23 -1.03 -0.04 0.00 -0.04 0.89 -0.22 1a81G1 LEU 252 H 0.20 0.10 0.14 -0.55 8.37 8.27 1a81G1 LEU 252 HA -0.04 0.06 0.28 -0.75 4.35 3.89 1a81G1 LEU 252 HB2 -0.07 -0.03 0.12 -0.04 1.64 1.62 1a81G1 LEU 252 HB3 -0.48 0.01 -0.08 -0.04 1.64 1.05 1a81G1 LEU 252 HG -0.35 -0.02 0.03 -0.04 1.64 1.26 1a81G1 LEU 252 HD13 -0.10 0.00 0.11 -0.04 0.93 0.91 1a81G1 LEU 252 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1a81G1 ARG 253 H -0.02 0.21 -0.77 -0.55 8.46 7.33 1a81G1 ARG 253 HA -0.00 0.02 0.37 -0.75 4.34 3.98 1a81G1 ARG 253 HB2 0.07 -0.03 0.13 -0.04 1.90 2.03 1a81G1 ARG 253 HB3 0.04 -0.06 -0.48 -0.04 1.80 1.26 1a81G1 ARG 253 HG2 0.07 -0.10 -0.29 -0.04 1.67 1.30 1a81G1 ARG 253 HG3 0.01 0.30 -0.70 -0.04 1.67 1.24 1a81G1 ARG 253 HD2 0.07 -0.06 -0.18 -0.04 3.22 3.01 1a81G1 ARG 253 HD3 0.04 0.06 -0.04 -0.04 3.22 3.23 1a81G1 VAL 254 H -0.01 0.10 0.07 -0.55 8.24 7.85 1a81G1 VAL 254 HA -0.04 0.22 0.77 -0.75 4.13 4.32 1a81G1 VAL 254 HB -0.06 -0.17 -0.22 -0.04 2.12 1.63 1a81G1 VAL 254 HG13 -0.04 -0.03 -0.01 -0.04 0.97 0.85 1a81G1 VAL 254 HG23 -0.07 0.11 -0.23 -0.04 0.95 0.72 1a81G1 LEU 255 H -0.15 0.47 0.15 -0.55 8.37 8.30 1a81G1 LEU 255 HA -0.21 0.06 0.40 -0.75 4.35 3.85 1a81G1 LEU 255 HB2 -0.41 -0.04 -0.10 -0.04 1.64 1.04 1a81G1 LEU 255 HB3 -1.21 -0.01 -0.16 -0.04 1.64 0.21 1a81G1 LEU 255 HG -0.29 0.06 -0.32 -0.04 1.64 1.04 1a81G1 LEU 255 HD13 -1.13 -0.02 -0.19 -0.04 0.93 -0.45 1a81G1 LEU 255 HD23 -0.33 -0.01 -0.16 -0.04 0.89 0.35 1a81G1 THR 256 H 0.16 0.34 0.05 -0.55 8.28 8.28 1a81G1 THR 256 HA 0.05 0.19 0.86 -0.75 4.39 4.74 1a81G1 THR 256 HB 0.08 -0.07 0.02 -0.04 4.32 4.31 1a81G1 THR 256 HG23 0.04 0.09 -0.10 -0.04 1.22 1.21 1a81G1 VAL 257 H 0.19 0.17 -0.00 -0.55 8.24 8.04 1a81G1 VAL 257 HA 0.22 0.24 0.92 -0.75 4.13 4.75 1a81G1 VAL 257 HB 0.08 0.10 -0.14 -0.04 2.12 2.11 1a81G1 VAL 257 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.96 1a81G1 VAL 257 HG23 0.08 -0.02 -0.01 -0.04 0.95 0.96 1a81G1 PRO 258 HA -0.65 0.14 0.50 -0.51 4.44 3.92 1a81G1 PRO 258 HB2 0.07 0.08 -0.13 -0.04 2.28 2.26 1a81G1 PRO 258 HB3 0.27 -0.10 0.07 -0.04 2.02 2.22 1a81G1 PRO 258 HG2 0.10 0.03 0.10 -0.04 2.03 2.22 1a81G1 PRO 258 HG3 0.25 0.00 0.09 -0.04 2.03 2.33 1a81G1 PRO 258 HD2 0.13 0.06 0.20 -0.04 3.68 4.04 1a81G1 PRO 258 HD3 0.27 0.26 0.26 -0.04 3.65 4.40 1a81G1 CYS 259 H -0.28 0.68 0.43 -0.55 8.50 8.78 1a81G1 CYS 259 HA -0.00 -0.02 0.43 -0.75 4.58 4.23 1a81G1 CYS 259 HB2 -0.08 -0.07 -0.01 -0.04 2.97 2.77 1a81G1 CYS 259 HB3 -0.20 -0.01 -0.04 -0.04 2.97 2.68 1a81G1 GLN 260 H 0.04 0.07 0.17 -0.55 8.47 8.20 1a81G1 GLN 260 HA 0.03 0.07 0.44 -0.75 4.36 4.15 1a81G1 GLN 260 HB2 0.02 -0.03 0.13 -0.04 2.15 2.23 1a81G1 GLN 260 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 1a81G1 GLN 260 HG2 -0.01 -0.07 0.02 -0.04 2.40 2.29 1a81G1 GLN 260 HG3 -0.03 0.11 -0.09 -0.04 2.39 2.33 1a81G1 GLN 260 HE21 -0.03 -0.03 0.05 -0.04 6.97 6.92 1a81G1 GLN 260 HE22 -0.02 -0.04 0.04 -0.04 7.69 7.63 1a81G1 LYS 261 H -0.12 0.11 0.17 -0.55 8.42 8.03 1a81G1 LYS 261 HA -0.42 0.16 0.78 -0.75 4.32 4.09 1a81G1 ILE 262 H -0.17 0.00 0.02 -0.55 8.25 7.54 1a81G1 ILE 262 HA -0.07 0.09 0.14 -0.75 4.18 3.58 1a81G1 ILE 262 HB -0.10 0.00 0.04 -0.04 1.89 1.79 1a81G1 ILE 262 HG12 -0.11 0.00 0.13 -0.04 1.49 1.47 1a81G1 ILE 262 HG13 -0.09 0.00 0.03 -0.04 1.21 1.11 1a81G1 ILE 262 HG23 -0.05 0.00 0.03 -0.04 0.93 0.86 1a81G1 ILE 262 HD13 -0.03 0.01 0.01 -0.04 0.88 0.82