============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 4 1.000 58.638 81.768 160.773 -99.200 -91.000 PHE 11 1.000 50.005 81.151 154.603 -99.200 -91.000 TYR 16 0.840 46.876 73.608 145.412 -99.200 -91.000 TYR 17 0.840 51.225 82.296 147.546 -99.200 -91.000 TYR 25 0.840 57.142 85.507 147.547 -99.200 -91.000 HIS 27 0.900 67.987 83.248 148.105 -99.200 -91.000 TRP 28 1.040 65.170 86.876 147.549 -99.200 -91.000 TRP6 28 1.020 67.295 87.882 147.617 -99.200 -91.000 TYR 32 0.840 64.296 89.955 157.424 -99.200 -91.000 HIS 34 0.900 73.068 84.002 156.553 -99.200 -91.000 PHE 35 1.000 71.552 92.318 157.442 -99.200 -91.000 HIS 36 0.900 68.258 91.736 160.904 -99.200 -91.000 HIS 40 0.900 59.873 84.032 164.912 -99.200 -91.000 PHE 52 1.000 68.029 90.772 153.526 -99.200 -91.000 TYR 55 0.840 74.127 92.671 153.683 -99.200 -91.000 PHE 76 1.000 53.913 84.832 151.521 -99.200 -91.000 TYR 78 0.840 58.102 91.098 159.048 -99.200 -91.000 PHE 92 1.000 63.645 99.597 150.192 -99.200 -91.000 HIS 121 0.900 71.807 69.809 122.027 -99.200 -91.000 TYR 129 0.840 63.166 82.933 114.941 -99.200 -91.000 PHE 148 1.000 53.048 65.865 113.645 -99.200 -91.000 TYR 150 0.840 43.035 71.606 112.997 -99.200 -91.000 TRP 156 1.040 48.264 70.415 127.253 -99.200 -91.000 TRP6 156 1.020 46.042 70.339 128.048 -99.200 -91.000 TYR 173 0.840 53.394 69.602 110.005 -99.200 -91.000 HIS 175 0.900 64.422 68.676 110.733 -99.200 -91.000 TYR 186 0.840 66.101 56.722 123.716 -99.200 -91.000 TYR 187 0.840 55.631 53.493 125.087 -99.200 -91.000 HIS 192 0.900 58.648 44.951 126.378 -99.200 -91.000 TYR 196 0.840 59.277 53.394 131.632 -99.200 -91.000 TRP 200 1.040 56.564 63.886 137.691 -99.200 -91.000 TRP6 200 1.020 55.537 65.921 137.079 -99.200 -91.000 TYR 209 0.840 42.781 60.737 133.236 -99.200 -91.000 TYR 214 0.840 53.118 52.122 133.565 -99.200 -91.000 PHE 216 1.000 55.447 57.493 121.615 -99.200 -91.000 TRP 218 1.040 49.025 61.208 129.080 -99.200 -91.000 TRP6 218 1.020 48.889 63.316 130.122 -99.200 -91.000 HIS 219 0.900 56.006 57.386 127.898 -99.200 -91.000 TYR 220 0.840 58.552 64.845 130.148 -99.200 -91.000 PHE 222 1.000 62.168 68.296 121.743 -99.200 -91.000 PHE 225 1.000 72.584 60.863 128.012 -99.200 -91.000 HIS 239 0.900 63.529 65.048 133.864 -99.200 -91.000 HIS 240 0.900 62.385 67.735 131.005 -99.200 -91.000 HIS 266 0.900 66.077 86.042 128.270 -99.200 -91.000 HIS 270 0.900 62.528 89.784 124.782 -99.200 -91.000 PHE 272 1.000 56.764 83.393 118.058 -99.200 -91.000 HIS 275 0.900 63.160 88.131 113.872 -99.200 -91.000 HIS 292 0.900 53.246 88.858 126.790 -99.200 -91.000 TYR 301 0.840 58.406 90.348 124.579 -99.200 -91.000 HIS 303 0.900 58.689 100.782 123.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3vA1 GLY 2 HA2 0.03 0.10 0.16 -0.51 4.01 3.79 2a3vA1 GLY 2 HA3 0.04 -0.04 0.23 -0.51 4.01 3.73 2a3vA1 SER 3 H 0.03 0.22 0.11 -0.55 8.46 8.27 2a3vA1 SER 3 HA 0.05 0.13 0.58 -0.75 4.49 4.49 2a3vA1 SER 3 HB2 0.02 0.02 0.16 -0.04 3.95 4.10 2a3vA1 SER 3 HB3 0.02 0.06 0.10 -0.04 3.93 4.07 2a3vA1 GLN 4 H 0.08 0.13 -0.51 -0.55 8.47 7.62 2a3vA1 GLN 4 HA 0.04 0.17 0.67 -0.75 4.36 4.49 2a3vA1 GLN 4 HB2 0.04 0.01 0.02 -0.04 2.15 2.18 2a3vA1 GLN 4 HB3 0.08 0.07 -0.02 -0.04 2.02 2.10 2a3vA1 GLN 4 HG2 0.06 0.02 -0.05 -0.04 2.40 2.38 2a3vA1 GLN 4 HG3 0.04 -0.01 0.08 -0.04 2.39 2.46 2a3vA1 GLN 4 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 2a3vA1 GLN 4 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2a3vA1 PHE 5 H 0.21 0.36 -0.17 -0.55 8.34 8.18 2a3vA1 PHE 5 HA 0.02 0.13 0.56 -0.75 4.62 4.58 2a3vA1 PHE 5 HB2 0.06 0.05 0.08 -0.04 3.15 3.30 2a3vA1 PHE 5 HB3 -0.02 0.19 0.13 -0.04 3.06 3.32 2a3vA1 PHE 5 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.19 2a3vA1 PHE 5 HE2 -0.09 0.03 -0.04 -0.04 7.38 7.24 2a3vA1 PHE 5 HZ -0.17 0.03 -0.05 -0.04 7.32 7.09 2a3vA1 LEU 6 H 0.10 0.22 -0.13 -0.55 8.37 8.01 2a3vA1 LEU 6 HA -0.17 0.10 0.46 -0.75 4.35 3.99 2a3vA1 LEU 6 HB2 0.01 0.08 0.03 -0.04 1.64 1.72 2a3vA1 LEU 6 HB3 -0.01 -0.00 0.03 -0.04 1.64 1.61 2a3vA1 LEU 6 HG 0.10 0.09 0.08 -0.04 1.64 1.87 2a3vA1 LEU 6 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2a3vA1 LEU 6 HD23 0.08 0.01 -0.04 -0.04 0.89 0.89 2a3vA1 LEU 7 H -0.01 0.16 -0.55 -0.55 8.37 7.42 2a3vA1 LEU 7 HA -0.02 0.07 0.47 -0.75 4.35 4.12 2a3vA1 LEU 7 HB2 0.00 0.11 0.13 -0.04 1.64 1.85 2a3vA1 LEU 7 HB3 0.01 0.09 0.08 -0.04 1.64 1.78 2a3vA1 LEU 7 HG 0.00 0.01 0.01 -0.04 1.64 1.63 2a3vA1 LEU 7 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 2a3vA1 LEU 7 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 2a3vA1 SER 8 H -0.07 0.29 -0.38 -0.55 8.46 7.75 2a3vA1 SER 8 HA -0.01 0.06 0.47 -0.75 4.49 4.25 2a3vA1 SER 8 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 2a3vA1 SER 8 HB3 -0.00 0.11 0.16 -0.04 3.93 4.15 2a3vA1 VAL 9 H -0.26 0.38 -0.29 -0.55 8.24 7.53 2a3vA1 VAL 9 HA -0.16 0.07 0.44 -0.75 4.13 3.72 2a3vA1 VAL 9 HB -0.21 0.11 0.15 -0.04 2.12 2.13 2a3vA1 VAL 9 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.80 2a3vA1 VAL 9 HG23 -0.70 0.06 0.04 -0.04 0.95 0.31 2a3vA1 ARG 10 H -0.04 0.43 -0.25 -0.55 8.46 8.04 2a3vA1 ARG 10 HA 0.02 -0.00 0.41 -0.75 4.34 4.02 2a3vA1 ARG 10 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 2a3vA1 ARG 10 HB3 -0.01 0.14 0.15 -0.04 1.80 2.04 2a3vA1 ARG 10 HG2 -0.00 0.00 -0.17 -0.04 1.67 1.46 2a3vA1 ARG 10 HG3 -0.00 -0.06 0.02 -0.04 1.67 1.59 2a3vA1 ARG 10 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.19 2a3vA1 ARG 10 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2a3vA1 GLU 11 H 0.02 0.42 -0.30 -0.55 8.60 8.19 2a3vA1 GLU 11 HA 0.01 0.01 0.41 -0.75 4.29 3.97 2a3vA1 GLU 11 HB2 0.04 0.13 0.14 -0.04 2.09 2.35 2a3vA1 GLU 11 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 2a3vA1 GLU 11 HG2 0.01 0.31 0.13 -0.04 2.34 2.75 2a3vA1 GLU 11 HG3 0.01 -0.05 0.00 -0.04 2.34 2.27 2a3vA1 PHE 12 H 0.18 0.52 -0.18 -0.55 8.34 8.32 2a3vA1 PHE 12 HA 0.02 0.03 0.42 -0.75 4.62 4.33 2a3vA1 PHE 12 HB2 -0.02 0.06 0.14 -0.04 3.15 3.29 2a3vA1 PHE 12 HB3 0.01 0.10 0.19 -0.04 3.06 3.31 2a3vA1 PHE 12 HD2 0.10 -0.02 -0.10 -0.04 7.28 7.21 2a3vA1 PHE 12 HE2 0.11 -0.01 -0.05 -0.04 7.38 7.38 2a3vA1 PHE 12 HZ 0.05 0.03 -0.02 -0.04 7.32 7.33 2a3vA1 MET 13 H 0.27 0.49 -0.15 -0.55 8.47 8.53 2a3vA1 MET 13 HA 0.20 0.03 0.39 -0.75 4.52 4.39 2a3vA1 MET 13 HB2 0.04 0.12 0.12 -0.04 2.15 2.39 2a3vA1 MET 13 HB3 -0.07 -0.09 -0.03 -0.04 2.03 1.80 2a3vA1 MET 13 HG2 -0.14 -0.03 -0.01 -0.04 2.63 2.40 2a3vA1 MET 13 HG3 0.39 0.14 0.05 -0.04 2.56 3.10 2a3vA1 MET 13 HE3 -0.93 -0.00 -0.12 -0.04 2.10 1.00 2a3vA1 GLN 14 H 0.02 0.54 -0.16 -0.55 8.47 8.32 2a3vA1 GLN 14 HA -0.08 0.03 0.39 -0.75 4.36 3.95 2a3vA1 GLN 14 HB2 -0.06 0.08 0.11 -0.04 2.15 2.25 2a3vA1 GLN 14 HB3 -0.13 -0.06 0.05 -0.04 2.02 1.85 2a3vA1 GLN 14 HG2 -0.04 -0.09 0.02 -0.04 2.40 2.26 2a3vA1 GLN 14 HG3 -0.01 0.47 0.13 -0.04 2.39 2.94 2a3vA1 GLN 14 HE21 -0.01 -0.05 -0.07 -0.04 6.97 6.80 2a3vA1 GLN 14 HE22 -0.01 0.03 -0.34 -0.04 7.69 7.33 2a3vA1 THR 15 H -0.07 0.47 -0.32 -0.55 8.28 7.81 2a3vA1 THR 15 HA -0.17 0.03 0.47 -0.75 4.39 3.98 2a3vA1 THR 15 HB -0.12 0.14 0.15 -0.04 4.32 4.45 2a3vA1 THR 15 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 2a3vA1 ARG 16 H -0.08 0.40 -0.10 -0.55 8.46 8.13 2a3vA1 ARG 16 HA 0.01 0.05 0.47 -0.75 4.34 4.12 2a3vA1 ARG 16 HB2 0.28 -0.02 0.05 -0.04 1.90 2.17 2a3vA1 ARG 16 HB3 0.02 -0.05 0.13 -0.04 1.80 1.86 2a3vA1 ARG 16 HG2 -0.46 0.41 0.14 -0.04 1.67 1.72 2a3vA1 ARG 16 HG3 -0.46 -0.09 -0.04 -0.04 1.67 1.05 2a3vA1 ARG 16 HD2 -0.11 -0.03 0.01 -0.04 3.22 3.05 2a3vA1 ARG 16 HD3 -0.16 -0.00 -0.06 -0.04 3.22 2.96 2a3vA1 TYR 17 H -0.14 0.21 -1.21 -0.55 8.29 6.59 2a3vA1 TYR 17 HA 0.01 0.11 0.28 -0.75 4.56 4.20 2a3vA1 TYR 17 HB2 -0.06 0.05 -0.31 -0.04 3.06 2.69 2a3vA1 TYR 17 HB3 -0.04 -0.11 0.17 -0.04 2.98 2.96 2a3vA1 TYR 17 HD2 -0.02 0.04 -0.01 -0.04 7.15 7.13 2a3vA1 TYR 17 HE2 -0.01 -0.06 0.04 -0.04 6.85 6.78 2a3vA1 TYR 18 H 0.20 0.43 -0.18 -0.55 8.29 8.18 2a3vA1 TYR 18 HA -0.03 0.05 0.46 -0.75 4.56 4.29 2a3vA1 TYR 18 HB2 -0.09 0.01 -0.04 -0.04 3.06 2.90 2a3vA1 TYR 18 HB3 -0.17 -0.11 -0.03 -0.04 2.98 2.63 2a3vA1 TYR 18 HD2 -0.13 0.02 -0.00 -0.04 7.15 7.00 2a3vA1 TYR 18 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.82 2a3vA1 ALA 19 H 0.03 0.06 0.14 -0.55 8.40 8.08 2a3vA1 ALA 19 HA 0.04 0.17 0.39 -0.75 4.34 4.18 2a3vA1 ALA 19 HB3 0.01 -0.02 0.13 -0.04 1.41 1.48 2a3vA1 LYS 20 H 0.03 0.17 0.18 -0.55 8.42 8.25 2a3vA1 LYS 20 HA 0.00 0.20 0.46 -0.75 4.32 4.23 2a3vA1 LYS 20 HB2 0.02 -0.06 0.19 -0.04 1.87 1.98 2a3vA1 LYS 20 HB3 0.01 0.02 -0.00 -0.04 1.79 1.77 2a3vA1 LYS 20 HG2 0.04 0.04 0.08 -0.04 1.46 1.59 2a3vA1 LYS 20 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 2a3vA1 LYS 20 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2a3vA1 LYS 20 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 2a3vA1 LYS 20 HE2 0.01 0.06 0.00 -0.04 2.99 3.02 2a3vA1 LYS 20 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2a3vA1 LYS 21 H 0.01 0.13 0.00 -0.55 8.42 8.00 2a3vA1 LYS 21 HA -0.00 0.09 0.37 -0.75 4.32 4.02 2a3vA1 LYS 21 HB2 0.01 -0.01 0.05 -0.04 1.87 1.87 2a3vA1 LYS 21 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 2a3vA1 LYS 21 HG2 0.01 -0.03 0.08 -0.04 1.46 1.47 2a3vA1 LYS 21 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 2a3vA1 LYS 21 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2a3vA1 LYS 21 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 2a3vA1 LYS 21 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2a3vA1 LYS 21 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2a3vA1 THR 22 H -0.03 0.06 -0.62 -0.55 8.28 7.13 2a3vA1 THR 22 HA -0.11 0.06 0.39 -0.75 4.39 3.98 2a3vA1 THR 22 HB -0.10 0.18 0.01 -0.04 4.32 4.36 2a3vA1 THR 22 HG23 -0.63 0.02 -0.10 -0.04 1.22 0.46 2a3vA1 ILE 23 H -0.08 0.46 -0.22 -0.55 8.25 7.85 2a3vA1 ILE 23 HA -0.17 0.02 0.36 -0.75 4.18 3.63 2a3vA1 ILE 23 HB -0.03 0.12 0.17 -0.04 1.89 2.11 2a3vA1 ILE 23 HG12 -0.09 -0.07 -0.05 -0.04 1.49 1.24 2a3vA1 ILE 23 HG13 -0.04 0.21 -0.06 -0.04 1.21 1.28 2a3vA1 ILE 23 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2a3vA1 ILE 23 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 2a3vA1 GLU 24 H -0.01 0.46 -0.13 -0.55 8.60 8.37 2a3vA1 GLU 24 HA 0.02 0.02 0.37 -0.75 4.29 3.95 2a3vA1 GLU 24 HB2 0.01 0.05 0.09 -0.04 2.09 2.19 2a3vA1 GLU 24 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 2a3vA1 GLU 24 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 2a3vA1 GLU 24 HG3 -0.01 0.25 0.02 -0.04 2.34 2.56 2a3vA1 ALA 25 H 0.05 0.55 -0.18 -0.55 8.40 8.27 2a3vA1 ALA 25 HA 0.13 -0.01 0.34 -0.75 4.34 4.04 2a3vA1 ALA 25 HB3 0.21 0.01 0.10 -0.04 1.41 1.69 2a3vA1 TYR 26 H 0.25 0.68 -0.05 -0.55 8.29 8.63 2a3vA1 TYR 26 HA 0.20 -0.02 0.40 -0.75 4.56 4.39 2a3vA1 TYR 26 HB2 -0.09 0.11 0.15 -0.04 3.06 3.18 2a3vA1 TYR 26 HB3 0.00 -0.02 -0.02 -0.04 2.98 2.90 2a3vA1 TYR 26 HD2 -0.49 -0.06 -0.04 -0.04 7.15 6.51 2a3vA1 TYR 26 HE2 -0.35 -0.01 -0.04 -0.04 6.85 6.41 2a3vA1 LEU 27 H 0.15 0.70 -0.08 -0.55 8.37 8.59 2a3vA1 LEU 27 HA 0.09 -0.02 0.41 -0.75 4.35 4.08 2a3vA1 LEU 27 HB2 0.05 0.23 0.21 -0.04 1.64 2.08 2a3vA1 LEU 27 HB3 0.02 -0.05 -0.00 -0.04 1.64 1.57 2a3vA1 LEU 27 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 2a3vA1 LEU 27 HD13 0.00 0.01 0.05 -0.04 0.93 0.94 2a3vA1 LEU 27 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 2a3vA1 HIS 28 H 0.10 0.73 -0.02 -0.55 8.41 8.68 2a3vA1 HIS 28 HA -0.16 -0.05 0.38 -0.75 4.63 4.05 2a3vA1 HIS 28 HB2 -0.18 -0.03 0.12 -0.04 3.26 3.14 2a3vA1 HIS 28 HB3 -0.29 0.18 0.15 -0.04 3.20 3.20 2a3vA1 HIS 28 HD2 -0.23 -0.02 0.01 -0.04 6.97 6.68 2a3vA1 HIS 28 HE1 -1.30 0.02 -0.06 -0.04 7.75 6.37 2a3vA1 TRP 29 H 0.20 0.47 -0.28 -0.55 7.97 7.81 2a3vA1 TRP 29 HA 0.26 0.07 0.57 -0.75 4.62 4.76 2a3vA1 TRP 29 HB2 0.09 0.09 0.09 -0.04 3.23 3.45 2a3vA1 TRP 29 HB3 0.15 -0.04 0.03 -0.04 3.23 3.34 2a3vA1 TRP 29 HD1 0.11 0.16 -0.10 -0.04 7.22 7.34 2a3vA1 TRP 29 HE1 -0.03 -0.07 -0.03 -0.04 10.20 10.03 2a3vA1 TRP 29 HE3 0.38 0.02 0.01 -0.04 7.59 7.96 2a3vA1 TRP 29 HZ2 -0.04 -0.06 -0.01 -0.04 7.44 7.29 2a3vA1 TRP 29 HZ3 0.10 0.06 -0.03 -0.04 7.13 7.22 2a3vA1 TRP 29 HH2 0.04 -0.00 -0.03 -0.04 7.19 7.16 2a3vA1 ILE 30 H 0.19 0.56 -0.03 -0.55 8.25 8.42 2a3vA1 ILE 30 HA 0.14 0.02 0.48 -0.75 4.18 4.06 2a3vA1 ILE 30 HB 0.09 0.07 0.22 -0.04 1.89 2.23 2a3vA1 ILE 30 HG12 0.16 0.40 0.02 -0.04 1.49 2.03 2a3vA1 ILE 30 HG13 0.13 -0.08 -0.06 -0.04 1.21 1.16 2a3vA1 ILE 30 HG23 0.11 -0.03 -0.06 -0.04 0.93 0.91 2a3vA1 ILE 30 HD13 0.05 0.03 -0.14 -0.04 0.88 0.78 2a3vA1 THR 31 H 0.01 1.00 0.06 -0.55 8.28 8.81 2a3vA1 THR 31 HA 0.01 -0.02 0.38 -0.75 4.39 4.01 2a3vA1 THR 31 HB -0.21 0.13 0.18 -0.04 4.32 4.39 2a3vA1 THR 31 HG23 -0.13 -0.01 -0.15 -0.04 1.22 0.88 2a3vA1 ARG 32 H -0.20 0.63 -0.03 -0.55 8.46 8.31 2a3vA1 ARG 32 HA -0.01 0.04 0.49 -0.75 4.34 4.11 2a3vA1 ARG 32 HB2 0.07 -0.00 0.17 -0.04 1.90 2.10 2a3vA1 ARG 32 HB3 -0.33 -0.03 0.11 -0.04 1.80 1.51 2a3vA1 ARG 32 HG2 -0.36 0.26 0.13 -0.04 1.67 1.66 2a3vA1 ARG 32 HG3 0.45 0.03 -0.10 -0.04 1.67 2.00 2a3vA1 ARG 32 HD2 -0.28 -0.04 0.02 -0.04 3.22 2.88 2a3vA1 ARG 32 HD3 -0.28 -0.05 -0.02 -0.04 3.22 2.84 2a3vA1 TYR 33 H 0.02 0.31 -1.11 -0.55 8.29 6.95 2a3vA1 TYR 33 HA -1.59 0.12 0.80 -0.75 4.56 3.14 2a3vA1 TYR 33 HB2 -0.37 0.11 0.12 -0.04 3.06 2.88 2a3vA1 TYR 33 HB3 -0.14 0.25 0.27 -0.04 2.98 3.32 2a3vA1 TYR 33 HD2 -0.42 0.02 0.05 -0.04 7.15 6.76 2a3vA1 TYR 33 HE2 0.20 0.00 -0.07 -0.04 6.85 6.94 2a3vA1 ILE 34 H -0.00 0.46 0.20 -0.55 8.25 8.36 2a3vA1 ILE 34 HA -0.29 0.03 0.42 -0.75 4.18 3.59 2a3vA1 ILE 34 HB -0.09 0.04 0.05 -0.04 1.89 1.85 2a3vA1 ILE 34 HG12 0.02 0.18 0.28 -0.04 1.49 1.93 2a3vA1 ILE 34 HG13 -0.00 0.04 -0.14 -0.04 1.21 1.07 2a3vA1 ILE 34 HG23 0.02 0.02 0.10 -0.04 0.93 1.03 2a3vA1 ILE 34 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.79 2a3vA1 HIS 35 H 0.03 0.37 -0.07 -0.55 8.41 8.20 2a3vA1 HIS 35 HA -0.07 -0.03 0.39 -0.75 4.63 4.17 2a3vA1 HIS 35 HB2 -0.06 -0.05 0.04 -0.04 3.26 3.15 2a3vA1 HIS 35 HB3 -0.06 -0.13 0.10 -0.04 3.20 3.08 2a3vA1 HIS 35 HD2 0.08 0.07 -0.19 -0.04 6.97 6.89 2a3vA1 HIS 35 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 2a3vA1 PHE 36 H -0.01 0.04 -0.79 -0.55 8.34 7.02 2a3vA1 PHE 36 HA -0.24 -0.05 0.31 -0.75 4.62 3.88 2a3vA1 PHE 36 HB2 -0.18 0.10 0.18 -0.04 3.15 3.20 2a3vA1 PHE 36 HB3 -0.68 0.24 0.21 -0.04 3.06 2.79 2a3vA1 PHE 36 HD2 -0.93 0.01 0.01 -0.04 7.28 6.33 2a3vA1 PHE 36 HE2 -0.68 -0.04 -0.07 -0.04 7.38 6.56 2a3vA1 PHE 36 HZ -0.08 -0.02 -0.10 -0.04 7.32 7.07 2a3vA1 HIS 37 H -0.37 0.23 -0.12 -0.55 8.41 7.61 2a3vA1 HIS 37 HA -0.44 -0.03 0.44 -0.75 4.63 3.84 2a3vA1 HIS 37 HB2 -0.24 0.07 -0.04 -0.04 3.26 3.01 2a3vA1 HIS 37 HB3 -0.20 -0.06 0.07 -0.04 3.20 2.97 2a3vA1 HIS 37 HD2 -0.63 0.01 -0.05 -0.04 6.97 6.26 2a3vA1 HIS 37 HE1 0.24 -0.04 0.05 -0.04 7.75 7.96 2a3vA1 ASN 38 H -0.12 0.00 0.12 -0.55 8.53 7.98 2a3vA1 ASN 38 HA -0.14 0.13 0.50 -0.75 4.76 4.49 2a3vA1 ASN 38 HB2 -0.08 -0.06 0.11 -0.04 2.88 2.81 2a3vA1 ASN 38 HB3 -0.08 -0.00 -0.00 -0.04 2.79 2.67 2a3vA1 ASN 38 HD21 -0.09 -0.00 0.03 -0.04 7.03 6.92 2a3vA1 ASN 38 HD22 -0.07 -0.03 0.02 -0.04 7.74 7.62 2a3vA1 LYS 39 H -0.09 0.08 0.12 -0.55 8.42 7.98 2a3vA1 LYS 39 HA -0.07 0.07 0.15 -0.75 4.32 3.72 2a3vA1 LYS 39 HB2 -0.04 0.03 0.07 -0.04 1.87 1.89 2a3vA1 LYS 39 HB3 -0.03 -0.09 0.13 -0.04 1.79 1.76 2a3vA1 LYS 39 HG2 -0.06 0.09 -0.14 -0.04 1.46 1.31 2a3vA1 LYS 39 HG3 -0.01 -0.07 -0.12 -0.04 1.46 1.21 2a3vA1 LYS 39 HD2 -0.02 -0.04 -0.09 -0.04 1.69 1.50 2a3vA1 LYS 39 HD3 -0.06 0.00 -0.28 -0.04 1.68 1.30 2a3vA1 LYS 39 HE2 0.01 0.08 -0.06 -0.04 2.99 2.97 2a3vA1 LYS 39 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.85 2a3vA1 LYS 40 H -0.07 0.26 0.10 -0.55 8.42 8.16 2a3vA1 LYS 40 HA -0.05 -0.03 0.56 -0.75 4.32 4.05 2a3vA1 LYS 40 HB2 -0.08 0.06 0.10 -0.04 1.87 1.91 2a3vA1 LYS 40 HB3 -0.11 -0.03 0.03 -0.04 1.79 1.64 2a3vA1 LYS 40 HG2 -0.06 0.07 -0.24 -0.04 1.46 1.19 2a3vA1 LYS 40 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.35 2a3vA1 LYS 40 HD2 -0.21 -0.04 -0.12 -0.04 1.69 1.28 2a3vA1 LYS 40 HD3 -0.10 0.05 -0.14 -0.04 1.68 1.45 2a3vA1 LYS 40 HE2 -0.08 -0.01 0.00 -0.04 2.99 2.86 2a3vA1 LYS 40 HE3 -0.13 0.02 0.01 -0.04 2.99 2.84 2a3vA1 HIS 41 H 0.02 0.12 0.12 -0.55 8.41 8.13 2a3vA1 HIS 41 HA -0.18 0.19 0.49 -0.75 4.63 4.37 2a3vA1 HIS 41 HB2 -0.14 0.08 0.14 -0.04 3.26 3.30 2a3vA1 HIS 41 HB3 -0.13 -0.06 0.14 -0.04 3.20 3.11 2a3vA1 HIS 41 HD2 -0.29 0.09 0.03 -0.04 6.97 6.74 2a3vA1 HIS 41 HE1 -0.45 0.06 -0.02 -0.04 7.75 7.31 2a3vA1 PRO 42 HA 0.10 0.07 0.34 -0.51 4.44 4.44 2a3vA1 PRO 42 HB2 -0.18 0.06 -0.01 -0.04 2.28 2.10 2a3vA1 PRO 42 HB3 0.11 0.05 0.09 -0.04 2.02 2.24 2a3vA1 PRO 42 HG2 -0.66 0.02 0.01 -0.04 2.03 1.35 2a3vA1 PRO 42 HG3 -0.22 0.04 0.05 -0.04 2.03 1.85 2a3vA1 PRO 42 HD2 -1.47 0.05 0.22 -0.04 3.68 2.44 2a3vA1 PRO 42 HD3 -0.36 0.24 0.23 -0.04 3.65 3.71 2a3vA1 SER 43 H 0.54 0.03 -0.50 -0.55 8.46 7.98 2a3vA1 SER 43 HA 0.12 0.16 0.45 -0.75 4.49 4.46 2a3vA1 SER 43 HB2 0.16 -0.03 0.04 -0.04 3.95 4.08 2a3vA1 SER 43 HB3 -0.04 -0.03 -0.01 -0.04 3.93 3.81 2a3vA1 LEU 44 H 0.10 0.41 -0.25 -0.55 8.37 8.08 2a3vA1 LEU 44 HA 0.02 0.15 0.66 -0.75 4.35 4.42 2a3vA1 LEU 44 HB2 0.00 0.10 0.08 -0.04 1.64 1.78 2a3vA1 LEU 44 HB3 -0.01 -0.03 0.17 -0.04 1.64 1.72 2a3vA1 LEU 44 HG -0.03 -0.02 0.04 -0.04 1.64 1.58 2a3vA1 LEU 44 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 2a3vA1 LEU 44 HD23 -0.05 -0.06 -0.03 -0.04 0.89 0.71 2a3vA1 MET 45 H 0.15 0.38 -0.59 -0.55 8.47 7.86 2a3vA1 MET 45 HA 0.02 0.13 0.86 -0.75 4.52 4.77 2a3vA1 MET 45 HB2 0.24 0.09 0.01 -0.04 2.15 2.45 2a3vA1 MET 45 HB3 0.09 -0.19 0.12 -0.04 2.03 2.01 2a3vA1 MET 45 HG2 -0.10 0.07 -0.19 -0.04 2.63 2.37 2a3vA1 MET 45 HG3 -0.03 0.09 -0.37 -0.04 2.56 2.21 2a3vA1 MET 45 HE3 -0.14 0.00 -0.27 -0.04 2.10 1.65 2a3vA1 GLY 46 H 0.02 0.02 0.14 -0.55 8.43 8.06 2a3vA1 GLY 46 HA2 -0.40 0.26 0.46 -0.51 4.01 3.83 2a3vA1 GLY 46 HA3 -0.10 0.06 0.38 -0.51 4.01 3.84 2a3vA1 ASP 47 H -0.11 0.26 0.16 -0.55 8.40 8.16 2a3vA1 ASP 47 HA -0.08 0.07 0.40 -0.75 4.63 4.27 2a3vA1 ASP 47 HB2 -0.01 0.01 0.13 -0.04 2.71 2.79 2a3vA1 ASP 47 HB3 -0.00 0.01 0.10 -0.04 2.70 2.76 2a3vA1 LYS 48 H -0.00 0.10 -0.21 -0.55 8.42 7.76 2a3vA1 LYS 48 HA 0.05 0.10 0.35 -0.75 4.32 4.07 2a3vA1 LYS 48 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 2a3vA1 LYS 48 HB3 0.03 0.07 0.04 -0.04 1.79 1.89 2a3vA1 LYS 48 HG2 -0.00 -0.13 -0.01 -0.04 1.46 1.28 2a3vA1 LYS 48 HG3 0.00 0.10 0.01 -0.04 1.46 1.53 2a3vA1 LYS 48 HD2 0.01 -0.10 0.02 -0.04 1.69 1.58 2a3vA1 LYS 48 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 2a3vA1 LYS 48 HE2 0.01 0.05 0.00 -0.04 2.99 3.00 2a3vA1 LYS 48 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2a3vA1 GLU 49 H 0.05 0.05 -0.05 -0.55 8.60 8.10 2a3vA1 GLU 49 HA 0.21 0.08 0.38 -0.75 4.29 4.21 2a3vA1 GLU 49 HB2 0.12 -0.02 0.11 -0.04 2.09 2.26 2a3vA1 GLU 49 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 2a3vA1 GLU 49 HG2 -0.41 0.08 0.03 -0.04 2.34 2.00 2a3vA1 GLU 49 HG3 -0.12 0.02 0.03 -0.04 2.34 2.23 2a3vA1 VAL 50 H 0.13 0.39 -0.39 -0.55 8.24 7.82 2a3vA1 VAL 50 HA 0.35 0.07 0.56 -0.75 4.13 4.36 2a3vA1 VAL 50 HB -0.01 0.09 0.14 -0.04 2.12 2.31 2a3vA1 VAL 50 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 2a3vA1 VAL 50 HG23 -0.08 0.05 -0.08 -0.04 0.95 0.80 2a3vA1 GLU 51 H 0.09 0.72 0.11 -0.55 8.60 8.98 2a3vA1 GLU 51 HA 0.05 -0.03 0.28 -0.75 4.29 3.83 2a3vA1 GLU 51 HB2 0.20 0.24 0.12 -0.04 2.09 2.60 2a3vA1 GLU 51 HB3 0.14 -0.10 0.06 -0.04 1.99 2.05 2a3vA1 GLU 51 HG2 0.10 0.14 0.16 -0.04 2.34 2.69 2a3vA1 GLU 51 HG3 0.12 -0.00 -0.17 -0.04 2.34 2.24 2a3vA1 GLU 52 H 0.20 0.11 -1.32 -0.55 8.60 7.05 2a3vA1 GLU 52 HA 0.17 0.13 0.86 -0.75 4.29 4.69 2a3vA1 GLU 52 HB2 0.39 0.17 0.10 -0.04 2.09 2.71 2a3vA1 GLU 52 HB3 0.36 -0.02 -0.01 -0.04 1.99 2.28 2a3vA1 GLU 52 HG2 0.17 -0.03 -0.05 -0.04 2.34 2.39 2a3vA1 GLU 52 HG3 0.17 0.25 -0.13 -0.04 2.34 2.60 2a3vA1 PHE 53 H 0.30 0.39 0.20 -0.55 8.34 8.69 2a3vA1 PHE 53 HA -0.88 0.09 0.46 -0.75 4.62 3.54 2a3vA1 PHE 53 HB2 -0.03 0.07 0.23 -0.04 3.15 3.38 2a3vA1 PHE 53 HB3 0.10 0.02 0.27 -0.04 3.06 3.40 2a3vA1 PHE 53 HD2 -0.54 -0.03 0.04 -0.04 7.28 6.70 2a3vA1 PHE 53 HE2 0.23 0.01 0.02 -0.04 7.38 7.60 2a3vA1 PHE 53 HZ 0.44 -0.05 -0.11 -0.04 7.32 7.56 2a3vA1 LEU 54 H -0.06 0.53 -0.01 -0.55 8.37 8.27 2a3vA1 LEU 54 HA -0.48 0.07 0.41 -0.75 4.35 3.59 2a3vA1 LEU 54 HB2 -0.54 -0.01 -0.03 -0.04 1.64 1.02 2a3vA1 LEU 54 HB3 -0.79 -0.00 -0.07 -0.04 1.64 0.73 2a3vA1 LEU 54 HG -0.24 0.10 0.01 -0.04 1.64 1.47 2a3vA1 LEU 54 HD13 -0.96 -0.00 -0.12 -0.04 0.93 -0.19 2a3vA1 LEU 54 HD23 -0.38 0.01 -0.11 -0.04 0.89 0.36 2a3vA1 THR 55 H -0.01 0.17 -0.47 -0.55 8.28 7.42 2a3vA1 THR 55 HA 0.05 0.04 0.44 -0.75 4.39 4.17 2a3vA1 THR 55 HB 0.10 0.19 0.10 -0.04 4.32 4.68 2a3vA1 THR 55 HG23 0.07 -0.02 0.04 -0.04 1.22 1.28 2a3vA1 TYR 56 H -0.00 0.46 -0.39 -0.55 8.29 7.81 2a3vA1 TYR 56 HA -0.01 -0.02 0.39 -0.75 4.56 4.16 2a3vA1 TYR 56 HB2 -0.03 -0.07 0.06 -0.04 3.06 2.98 2a3vA1 TYR 56 HB3 -0.50 0.12 0.22 -0.04 2.98 2.77 2a3vA1 TYR 56 HD2 -0.12 -0.01 -0.03 -0.04 7.15 6.94 2a3vA1 TYR 56 HE2 0.18 -0.04 -0.01 -0.04 6.85 6.94 2a3vA1 LEU 57 H -0.31 0.28 -0.36 -0.55 8.37 7.45 2a3vA1 LEU 57 HA -0.41 0.06 0.44 -0.75 4.35 3.70 2a3vA1 LEU 57 HB2 -0.36 0.17 0.20 -0.04 1.64 1.61 2a3vA1 LEU 57 HB3 -0.26 -0.17 -0.04 -0.04 1.64 1.13 2a3vA1 LEU 57 HG -0.94 0.25 0.04 -0.04 1.64 0.96 2a3vA1 LEU 57 HD13 -0.60 -0.05 -0.03 -0.04 0.93 0.21 2a3vA1 LEU 57 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2a3vA1 ALA 58 H -0.14 0.44 -0.08 -0.55 8.40 8.06 2a3vA1 ALA 58 HA -0.08 -0.09 0.36 -0.75 4.34 3.78 2a3vA1 ALA 58 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 2a3vA1 VAL 59 H -0.04 0.40 0.06 -0.55 8.24 8.11 2a3vA1 VAL 59 HA -0.03 -0.05 0.46 -0.75 4.13 3.75 2a3vA1 VAL 59 HB 0.01 0.14 0.01 -0.04 2.12 2.24 2a3vA1 VAL 59 HG13 0.01 -0.02 0.04 -0.04 0.97 0.97 2a3vA1 VAL 59 HG23 0.01 0.00 0.08 -0.04 0.95 1.01 2a3vA1 GLN 60 H -0.03 0.06 0.16 -0.55 8.47 8.12 2a3vA1 GLN 60 HA -0.03 -0.06 0.34 -0.75 4.36 3.86 2a3vA1 GLN 60 HB2 0.03 -0.03 0.19 -0.04 2.15 2.29 2a3vA1 GLN 60 HB3 0.03 -0.10 -0.01 -0.04 2.02 1.90 2a3vA1 GLN 60 HG2 -0.17 0.86 -0.27 -0.04 2.40 2.78 2a3vA1 GLN 60 HG3 -0.13 -0.03 0.03 -0.04 2.39 2.22 2a3vA1 GLN 60 HE21 0.19 -0.07 -0.09 -0.04 6.97 6.95 2a3vA1 GLN 60 HE22 0.08 0.12 -0.18 -0.04 7.69 7.67 2a3vA1 GLY 61 H -0.11 -0.22 -0.66 -0.55 8.43 6.89 2a3vA1 GLY 61 HA2 -0.14 0.04 0.74 -0.51 4.01 4.14 2a3vA1 GLY 61 HA3 -0.23 0.28 0.30 -0.51 4.01 3.84 2a3vA1 LYS 62 H -0.07 0.14 0.17 -0.55 8.42 8.11 2a3vA1 LYS 62 HA -0.04 -0.02 0.40 -0.75 4.32 3.91 2a3vA1 LYS 62 HB2 -0.02 0.12 -0.23 -0.04 1.87 1.69 2a3vA1 LYS 62 HB3 -0.02 -0.07 0.21 -0.04 1.79 1.87 2a3vA1 LYS 62 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 2a3vA1 LYS 62 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.39 2a3vA1 LYS 62 HD2 -0.02 0.06 0.11 -0.04 1.69 1.79 2a3vA1 LYS 62 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 2a3vA1 LYS 62 HE2 -0.02 0.00 0.07 -0.04 2.99 3.01 2a3vA1 LYS 62 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 2a3vA1 VAL 63 H -0.08 0.45 -0.32 -0.55 8.24 7.74 2a3vA1 VAL 63 HA -0.01 0.03 0.46 -0.75 4.13 3.85 2a3vA1 VAL 63 HB -0.11 0.28 -0.21 -0.04 2.12 2.05 2a3vA1 VAL 63 HG13 -0.13 -0.07 -0.28 -0.04 0.97 0.45 2a3vA1 VAL 63 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2a3vA1 ALA 64 H -0.01 0.10 0.20 -0.55 8.40 8.14 2a3vA1 ALA 64 HA -0.02 0.15 0.55 -0.75 4.34 4.27 2a3vA1 ALA 64 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.50 2a3vA1 THR 65 H -0.02 0.37 0.16 -0.55 8.28 8.24 2a3vA1 THR 65 HA -0.04 0.05 0.32 -0.75 4.39 3.97 2a3vA1 THR 65 HB -0.02 0.12 -0.00 -0.04 4.32 4.38 2a3vA1 THR 65 HG23 -0.02 0.01 0.00 -0.04 1.22 1.18 2a3vA1 LYS 66 H -0.03 0.09 -0.23 -0.55 8.42 7.70 2a3vA1 LYS 66 HA -0.04 0.12 0.42 -0.75 4.32 4.06 2a3vA1 LYS 66 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 2a3vA1 LYS 66 HB3 -0.01 0.04 -0.06 -0.04 1.79 1.71 2a3vA1 LYS 66 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2a3vA1 LYS 66 HG3 0.01 0.05 0.01 -0.04 1.46 1.48 2a3vA1 LYS 66 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.64 2a3vA1 LYS 66 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2a3vA1 LYS 66 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2a3vA1 LYS 66 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2a3vA1 THR 67 H -0.06 0.06 -0.24 -0.55 8.28 7.49 2a3vA1 THR 67 HA -0.12 0.02 0.35 -0.75 4.39 3.89 2a3vA1 THR 67 HB -0.08 0.14 0.12 -0.04 4.32 4.45 2a3vA1 THR 67 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2a3vA1 GLN 68 H -0.16 0.57 -0.26 -0.55 8.47 8.08 2a3vA1 GLN 68 HA -0.40 0.05 0.37 -0.75 4.36 3.63 2a3vA1 GLN 68 HB2 -0.13 0.02 -0.04 -0.04 2.15 1.96 2a3vA1 GLN 68 HB3 -0.08 0.12 0.06 -0.04 2.02 2.07 2a3vA1 GLN 68 HG2 -0.15 -0.05 -0.14 -0.04 2.40 2.02 2a3vA1 GLN 68 HG3 -0.24 0.03 0.02 -0.04 2.39 2.16 2a3vA1 GLN 68 HE21 0.38 0.28 -0.17 -0.04 6.97 7.42 2a3vA1 GLN 68 HE22 0.00 -0.11 -0.18 -0.04 7.69 7.35 2a3vA1 SER 69 H -0.13 0.41 -0.27 -0.55 8.46 7.91 2a3vA1 SER 69 HA -0.09 0.00 0.34 -0.75 4.49 3.99 2a3vA1 SER 69 HB2 -0.07 0.12 0.23 -0.04 3.95 4.19 2a3vA1 SER 69 HB3 -0.05 -0.05 -0.06 -0.04 3.93 3.73 2a3vA1 LEU 70 H -0.24 0.52 -0.13 -0.55 8.37 7.98 2a3vA1 LEU 70 HA -0.11 0.00 0.42 -0.75 4.35 3.91 2a3vA1 LEU 70 HB2 -0.18 0.08 0.14 -0.04 1.64 1.65 2a3vA1 LEU 70 HB3 -0.47 0.05 0.02 -0.04 1.64 1.20 2a3vA1 LEU 70 HG 0.04 -0.01 0.01 -0.04 1.64 1.64 2a3vA1 LEU 70 HD13 0.23 -0.00 -0.03 -0.04 0.93 1.09 2a3vA1 LEU 70 HD23 0.17 -0.01 -0.04 -0.04 0.89 0.97 2a3vA1 ALA 71 H -0.84 0.50 -0.15 -0.55 8.40 7.37 2a3vA1 ALA 71 HA -0.52 -0.03 0.34 -0.75 4.34 3.38 2a3vA1 ALA 71 HB3 -0.79 0.05 0.10 -0.04 1.41 0.73 2a3vA1 LEU 72 H -0.30 0.65 -0.11 -0.55 8.37 8.06 2a3vA1 LEU 72 HA -0.21 -0.03 0.34 -0.75 4.35 3.70 2a3vA1 LEU 72 HB2 -0.22 -0.01 0.05 -0.04 1.64 1.42 2a3vA1 LEU 72 HB3 -0.11 0.13 0.13 -0.04 1.64 1.75 2a3vA1 LEU 72 HG -0.03 -0.00 -0.34 -0.04 1.64 1.22 2a3vA1 LEU 72 HD13 -0.08 -0.02 -0.00 -0.04 0.93 0.79 2a3vA1 LEU 72 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.93 2a3vA1 ASN 73 H -0.16 0.57 -0.21 -0.55 8.53 8.19 2a3vA1 ASN 73 HA -0.06 0.01 0.48 -0.75 4.76 4.43 2a3vA1 ASN 73 HB2 -0.11 0.14 0.20 -0.04 2.88 3.07 2a3vA1 ASN 73 HB3 -0.11 -0.07 -0.04 -0.04 2.79 2.53 2a3vA1 ASN 73 HD21 0.04 -0.00 -0.03 -0.04 7.03 7.00 2a3vA1 ASN 73 HD22 0.04 -0.03 0.01 -0.04 7.74 7.72 2a3vA1 SER 74 H -0.29 0.74 0.01 -0.55 8.46 8.38 2a3vA1 SER 74 HA -0.96 -0.04 0.42 -0.75 4.49 3.15 2a3vA1 SER 74 HB2 0.03 0.11 0.12 -0.04 3.95 4.17 2a3vA1 SER 74 HB3 0.03 0.03 0.08 -0.04 3.93 4.02 2a3vA1 LEU 75 H -0.10 0.71 -0.13 -0.55 8.37 8.31 2a3vA1 LEU 75 HA -0.06 -0.01 0.39 -0.75 4.35 3.92 2a3vA1 LEU 75 HB2 -0.11 0.18 0.13 -0.04 1.64 1.80 2a3vA1 LEU 75 HB3 -0.07 -0.05 -0.06 -0.04 1.64 1.42 2a3vA1 LEU 75 HG -0.68 -0.05 0.01 -0.04 1.64 0.89 2a3vA1 LEU 75 HD13 -0.17 0.02 -0.08 -0.04 0.93 0.66 2a3vA1 LEU 75 HD23 -0.13 -0.00 -0.04 -0.04 0.89 0.68 2a3vA1 SER 76 H -0.03 0.59 -0.13 -0.55 8.46 8.34 2a3vA1 SER 76 HA 0.08 -0.05 0.39 -0.75 4.49 4.15 2a3vA1 SER 76 HB2 0.02 0.02 0.11 -0.04 3.95 4.05 2a3vA1 SER 76 HB3 0.02 0.09 0.16 -0.04 3.93 4.16 2a3vA1 PHE 77 H 0.08 0.66 -0.25 -0.55 8.34 8.29 2a3vA1 PHE 77 HA 0.05 -0.01 0.43 -0.75 4.62 4.33 2a3vA1 PHE 77 HB2 0.00 -0.00 0.10 -0.04 3.15 3.20 2a3vA1 PHE 77 HB3 -0.17 0.23 0.24 -0.04 3.06 3.33 2a3vA1 PHE 77 HD2 0.12 0.03 -0.03 -0.04 7.28 7.36 2a3vA1 PHE 77 HE2 0.07 0.02 -0.06 -0.04 7.38 7.36 2a3vA1 PHE 77 HZ 0.07 0.01 -0.08 -0.04 7.32 7.28 2a3vA1 LEU 78 H 0.06 0.60 -0.03 -0.55 8.37 8.45 2a3vA1 LEU 78 HA -0.36 -0.07 0.39 -0.75 4.35 3.56 2a3vA1 LEU 78 HB2 -0.04 -0.00 0.14 -0.04 1.64 1.69 2a3vA1 LEU 78 HB3 -0.17 0.21 0.21 -0.04 1.64 1.86 2a3vA1 LEU 78 HG -0.48 0.02 -0.24 -0.04 1.64 0.91 2a3vA1 LEU 78 HD13 -0.03 -0.03 0.03 -0.04 0.93 0.85 2a3vA1 LEU 78 HD23 -0.11 -0.01 0.00 -0.04 0.89 0.73 2a3vA1 TYR 79 H 0.06 0.51 -0.16 -0.55 8.29 8.15 2a3vA1 TYR 79 HA -0.04 0.07 0.51 -0.75 4.56 4.35 2a3vA1 TYR 79 HB2 -0.03 -0.04 0.10 -0.04 3.06 3.06 2a3vA1 TYR 79 HB3 -0.01 0.21 0.13 -0.04 2.98 3.27 2a3vA1 TYR 79 HD2 -0.03 0.19 0.04 -0.04 7.15 7.31 2a3vA1 TYR 79 HE2 -0.03 0.13 -0.02 -0.04 6.85 6.88 2a3vA1 LYS 80 H -0.07 0.32 -0.44 -0.55 8.42 7.68 2a3vA1 LYS 80 HA 0.02 0.17 0.93 -0.75 4.32 4.69 2a3vA1 LYS 80 HB2 0.06 -0.07 0.00 -0.04 1.87 1.82 2a3vA1 LYS 80 HB3 0.04 0.03 0.13 -0.04 1.79 1.95 2a3vA1 LYS 80 HG2 0.08 -0.03 -0.16 -0.04 1.46 1.30 2a3vA1 LYS 80 HG3 0.04 0.01 -0.04 -0.04 1.46 1.43 2a3vA1 LYS 80 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 2a3vA1 LYS 80 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 2a3vA1 LYS 80 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.95 2a3vA1 LYS 80 HE3 0.09 0.03 -0.06 -0.04 2.99 3.01 2a3vA1 GLU 81 H -0.31 0.57 0.15 -0.55 8.60 8.46 2a3vA1 GLU 81 HA -0.05 0.13 0.61 -0.75 4.29 4.23 2a3vA1 GLU 81 HB2 -1.08 0.01 0.06 -0.04 2.09 1.04 2a3vA1 GLU 81 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.90 2a3vA1 GLU 81 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 2a3vA1 GLU 81 HG3 0.47 -0.05 -0.01 -0.04 2.34 2.72 2a3vA1 ILE 82 H -0.55 0.24 -0.00 -0.55 8.25 7.40 2a3vA1 ILE 82 HA -0.63 0.06 0.55 -0.75 4.18 3.41 2a3vA1 ILE 82 HB -0.28 0.14 0.28 -0.04 1.89 1.98 2a3vA1 ILE 82 HG12 -0.79 0.02 0.06 -0.04 1.49 0.74 2a3vA1 ILE 82 HG13 -0.40 -0.07 0.05 -0.04 1.21 0.75 2a3vA1 ILE 82 HG23 -0.24 -0.02 -0.08 -0.04 0.93 0.55 2a3vA1 ILE 82 HD13 -0.84 -0.00 -0.08 -0.04 0.88 -0.08 2a3vA1 LEU 83 H -0.17 0.41 0.05 -0.55 8.37 8.11 2a3vA1 LEU 83 HA -0.02 0.05 0.55 -0.75 4.35 4.18 2a3vA1 LEU 83 HB2 -0.03 0.06 0.18 -0.04 1.64 1.81 2a3vA1 LEU 83 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 2a3vA1 LEU 83 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 2a3vA1 LEU 83 HD13 0.15 -0.03 -0.14 -0.04 0.93 0.87 2a3vA1 LEU 83 HD23 -0.19 0.00 -0.08 -0.04 0.89 0.58 2a3vA1 LYS 84 H -0.02 0.22 -0.06 -0.55 8.42 8.00 2a3vA1 LYS 84 HA -0.00 0.24 0.10 -0.75 4.32 3.90 2a3vA1 LYS 84 HB2 0.02 -0.08 0.22 -0.04 1.87 1.98 2a3vA1 LYS 84 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 2a3vA1 LYS 84 HG2 -0.01 0.02 0.12 -0.04 1.46 1.54 2a3vA1 LYS 84 HG3 0.02 -0.10 0.08 -0.04 1.46 1.41 2a3vA1 LYS 84 HD2 0.03 -0.08 0.04 -0.04 1.69 1.64 2a3vA1 LYS 84 HD3 -0.03 0.16 -0.16 -0.04 1.68 1.61 2a3vA1 LYS 84 HE2 -0.01 0.12 0.11 -0.04 2.99 3.16 2a3vA1 LYS 84 HE3 0.04 -0.13 0.06 -0.04 2.99 2.91 2a3vA1 THR 85 H 0.05 0.94 0.50 -0.55 8.28 9.23 2a3vA1 THR 85 HA 0.04 0.01 0.71 -0.75 4.39 4.39 2a3vA1 THR 85 HB 0.07 -0.09 0.12 -0.04 4.32 4.38 2a3vA1 THR 85 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.01 2a3vA1 PRO 86 HA 0.08 -0.01 0.32 -0.51 4.44 4.32 2a3vA1 PRO 86 HB2 0.04 0.07 0.00 -0.04 2.28 2.34 2a3vA1 PRO 86 HB3 0.05 -0.01 0.09 -0.04 2.02 2.10 2a3vA1 PRO 86 HG2 0.03 -0.01 0.08 -0.04 2.03 2.08 2a3vA1 PRO 86 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 2a3vA1 PRO 86 HD2 0.04 0.09 0.14 -0.04 3.68 3.90 2a3vA1 PRO 86 HD3 0.04 0.14 0.07 -0.04 3.65 3.85 2a3vA1 LEU 87 H 0.03 0.06 0.13 -0.55 8.37 8.04 2a3vA1 LEU 87 HA -0.09 0.01 0.47 -0.75 4.35 3.99 2a3vA1 LEU 87 HB2 -0.02 0.05 0.04 -0.04 1.64 1.67 2a3vA1 LEU 87 HB3 -0.08 -0.13 0.19 -0.04 1.64 1.58 2a3vA1 LEU 87 HG -0.05 0.06 0.08 -0.04 1.64 1.69 2a3vA1 LEU 87 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.74 2a3vA1 LEU 87 HD23 -0.71 0.00 -0.06 -0.04 0.89 0.08 2a3vA1 SER 88 H -0.02 -0.01 0.22 -0.55 8.46 8.09 2a3vA1 SER 88 HA 0.01 0.26 0.72 -0.75 4.49 4.72 2a3vA1 SER 88 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 2a3vA1 SER 88 HB3 -0.00 0.09 0.11 -0.04 3.93 4.08 2a3vA1 LEU 89 H 0.01 0.20 0.12 -0.55 8.37 8.15 2a3vA1 LEU 89 HA 0.03 0.21 0.64 -0.75 4.35 4.47 2a3vA1 LEU 89 HB2 0.01 -0.00 0.07 -0.04 1.64 1.68 2a3vA1 LEU 89 HB3 0.02 0.03 0.17 -0.04 1.64 1.82 2a3vA1 LEU 89 HG 0.02 0.02 0.01 -0.04 1.64 1.64 2a3vA1 LEU 89 HD13 0.03 0.02 -0.16 -0.04 0.93 0.77 2a3vA1 LEU 89 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 2a3vA1 GLU 90 H 0.02 -0.04 -0.47 -0.55 8.60 7.57 2a3vA1 GLU 90 HA -0.00 0.29 0.87 -0.75 4.29 4.70 2a3vA1 GLU 90 HB2 0.01 -0.05 -0.02 -0.04 2.09 1.99 2a3vA1 GLU 90 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 2a3vA1 GLU 90 HG2 0.00 -0.10 -0.25 -0.04 2.34 1.95 2a3vA1 GLU 90 HG3 0.00 0.01 -0.05 -0.04 2.34 2.27 2a3vA1 ILE 91 H 0.05 0.11 -0.18 -0.55 8.25 7.68 2a3vA1 ILE 91 HA 0.07 -0.03 0.33 -0.75 4.18 3.80 2a3vA1 ILE 91 HB 0.18 0.05 0.09 -0.04 1.89 2.17 2a3vA1 ILE 91 HG12 0.03 -0.08 0.11 -0.04 1.49 1.51 2a3vA1 ILE 91 HG13 0.04 0.03 0.12 -0.04 1.21 1.35 2a3vA1 ILE 91 HG23 0.20 0.01 -0.14 -0.04 0.93 0.96 2a3vA1 ILE 91 HD13 -0.01 -0.03 0.09 -0.04 0.88 0.90 2a3vA1 ARG 92 H 0.05 0.06 0.27 -0.55 8.46 8.29 2a3vA1 ARG 92 HA -0.19 0.12 0.75 -0.75 4.34 4.26 2a3vA1 ARG 92 HB2 -0.00 -0.04 0.20 -0.04 1.90 2.02 2a3vA1 ARG 92 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.69 2a3vA1 ARG 92 HG2 -0.11 -0.01 0.04 -0.04 1.67 1.54 2a3vA1 ARG 92 HG3 -0.07 0.11 -0.00 -0.04 1.67 1.67 2a3vA1 ARG 92 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 2a3vA1 ARG 92 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.13 2a3vA1 PHE 93 H -0.57 0.29 0.20 -0.55 8.34 7.71 2a3vA1 PHE 93 HA 0.00 0.17 0.68 -0.75 4.62 4.71 2a3vA1 PHE 93 HB2 -0.02 -0.07 -0.06 -0.04 3.15 2.96 2a3vA1 PHE 93 HB3 0.00 0.08 -0.13 -0.04 3.06 2.98 2a3vA1 PHE 93 HD2 -0.03 0.07 -0.51 -0.04 7.28 6.77 2a3vA1 PHE 93 HE2 -0.05 0.00 -0.11 -0.04 7.38 7.18 2a3vA1 PHE 93 HZ -0.05 -0.02 -0.08 -0.04 7.32 7.13 2a3vA1 GLN 94 H 0.15 0.13 0.12 -0.55 8.47 8.33 2a3vA1 GLN 94 HA 0.00 0.04 0.47 -0.75 4.36 4.11 2a3vA1 GLN 94 HB2 0.05 0.01 0.17 -0.04 2.15 2.34 2a3vA1 GLN 94 HB3 0.05 -0.03 0.21 -0.04 2.02 2.21 2a3vA1 GLN 94 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.31 2a3vA1 GLN 94 HG3 0.01 0.16 -0.14 -0.04 2.39 2.37 2a3vA1 GLN 94 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 2a3vA1 GLN 94 HE22 -0.01 0.09 0.01 -0.04 7.69 7.75 2a3vA1 ARG 95 H -0.05 0.12 0.25 -0.55 8.46 8.23 2a3vA1 ARG 95 HA 0.07 0.03 0.55 -0.75 4.34 4.24 2a3vA1 ARG 95 HB2 -0.05 0.01 0.13 -0.04 1.90 1.94 2a3vA1 ARG 95 HB3 -0.04 -0.00 0.07 -0.04 1.80 1.78 2a3vA1 ARG 95 HG2 -0.21 0.09 0.14 -0.04 1.67 1.64 2a3vA1 ARG 95 HG3 -0.14 -0.01 0.05 -0.04 1.67 1.52 2a3vA1 ARG 95 HD2 -0.08 -0.04 -0.01 -0.04 3.22 3.06 2a3vA1 ARG 95 HD3 -0.13 -0.00 -0.16 -0.04 3.22 2.89 2a3vA1 SER 96 H 0.01 0.04 0.11 -0.55 8.46 8.07 2a3vA1 SER 96 HA -0.02 0.07 0.30 -0.75 4.49 4.09 2a3vA1 SER 96 HB2 -0.02 -0.13 -0.02 -0.04 3.95 3.73 2a3vA1 SER 96 HB3 -0.03 -0.06 0.10 -0.04 3.93 3.91 2a3vA1 GLN 97 H -0.02 0.01 0.17 -0.55 8.47 8.08 2a3vA1 GLN 97 HA -0.02 0.25 0.89 -0.75 4.36 4.73 2a3vA1 GLN 97 HB2 -0.01 -0.04 0.07 -0.04 2.15 2.12 2a3vA1 GLN 97 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.98 2a3vA1 GLN 97 HG2 -0.01 0.02 -0.21 -0.04 2.40 2.15 2a3vA1 GLN 97 HG3 -0.01 -0.02 -0.04 -0.04 2.39 2.28 2a3vA1 GLN 97 HE21 -0.02 -0.09 -0.03 -0.04 6.97 6.79 2a3vA1 GLN 97 HE22 -0.02 0.34 -0.25 -0.04 7.69 7.72 2a3vA1 LEU 98 H -0.02 0.02 0.12 -0.55 8.37 7.94 2a3vA1 LEU 98 HA -0.01 0.06 0.39 -0.75 4.35 4.03 2a3vA1 LEU 98 HB2 -0.02 -0.10 0.15 -0.04 1.64 1.63 2a3vA1 LEU 98 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.59 2a3vA1 LEU 98 HG -0.01 -0.05 0.06 -0.04 1.64 1.60 2a3vA1 LEU 98 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.89 2a3vA1 LEU 98 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2a3vA1 GLU 99 H -0.01 0.15 0.24 -0.55 8.60 8.43 2a3vA1 GLU 99 HA -0.01 0.03 0.66 -0.75 4.29 4.22 2a3vA1 GLU 99 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.14 2a3vA1 GLU 99 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 2a3vA1 GLU 99 HG2 -0.01 0.13 0.15 -0.04 2.34 2.56 2a3vA1 GLU 99 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2a3vA1 ARG 100 H -0.01 0.08 0.15 -0.55 8.46 8.13 2a3vA1 ARG 100 HA -0.00 -0.04 0.37 -0.75 4.34 3.91 2a3vA1 ARG 100 HB2 -0.00 0.13 -0.02 -0.04 1.90 1.97 2a3vA1 ARG 100 HB3 -0.00 -0.09 0.11 -0.04 1.80 1.78 2a3vA1 ARG 100 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 2a3vA1 ARG 100 HG3 -0.01 -0.05 0.11 -0.04 1.67 1.68 2a3vA1 ARG 100 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 2a3vA1 ARG 100 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2a3vA1 LYS 101 H -0.01 0.00 0.18 -0.55 8.42 8.03 2a3vA1 LYS 101 HA -0.02 0.05 0.48 -0.75 4.32 4.08 2a3vA1 LYS 101 HB2 -0.02 0.07 0.06 -0.04 1.87 1.94 2a3vA1 LYS 101 HB3 -0.01 -0.00 0.14 -0.04 1.79 1.87 2a3vA1 LYS 101 HG2 -0.01 -0.10 0.11 -0.04 1.46 1.42 2a3vA1 LYS 101 HG3 -0.02 0.08 -0.01 -0.04 1.46 1.47 2a3vA1 LYS 101 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2a3vA1 LYS 101 HD3 -0.00 0.03 0.04 -0.04 1.68 1.71 2a3vA1 LYS 101 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 2a3vA1 LYS 101 HE3 -0.00 0.08 0.11 -0.04 2.99 3.13 2a3vA1 LEU 102 H -0.03 0.05 0.14 -0.55 8.37 7.99 2a3vA1 LEU 102 HA -0.05 0.07 0.34 -0.75 4.35 3.96 2a3vA1 LEU 102 HB2 -0.04 0.08 0.01 -0.04 1.64 1.65 2a3vA1 LEU 102 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.68 2a3vA1 LEU 102 HG -0.04 0.00 -0.14 -0.04 1.64 1.42 2a3vA1 LEU 102 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 2a3vA1 LEU 102 HD23 -0.02 -0.04 0.08 -0.04 0.89 0.87 2a3vA1 PRO 103 HA -0.28 -0.02 0.46 -0.51 4.44 4.09 2a3vA1 PRO 103 HB2 -0.33 0.01 0.09 -0.04 2.28 2.01 2a3vA1 PRO 103 HB3 -0.73 0.02 0.08 -0.04 2.02 1.34 2a3vA1 PRO 103 HG2 -0.13 0.05 0.08 -0.04 2.03 1.99 2a3vA1 PRO 103 HG3 -0.14 0.03 0.08 -0.04 2.03 1.96 2a3vA1 PRO 103 HD2 -0.08 0.05 0.16 -0.04 3.68 3.77 2a3vA1 PRO 103 HD3 -0.07 0.11 0.17 -0.04 3.65 3.82 2a3vA1 VAL 104 H -0.22 0.06 0.23 -0.55 8.24 7.76 2a3vA1 VAL 104 HA -0.10 0.06 0.44 -0.75 4.13 3.78 2a3vA1 VAL 104 HB -0.11 -0.12 0.13 -0.04 2.12 1.97 2a3vA1 VAL 104 HG13 -0.04 -0.00 -0.19 -0.04 0.97 0.69 2a3vA1 VAL 104 HG23 -0.06 0.07 0.13 -0.04 0.95 1.05 2a3vA1 VAL 105 H -0.06 0.20 0.11 -0.55 8.24 7.95 2a3vA1 VAL 105 HA -0.04 0.11 0.85 -0.75 4.13 4.29 2a3vA1 VAL 105 HB -0.01 -0.01 0.09 -0.04 2.12 2.15 2a3vA1 VAL 105 HG13 0.03 0.06 -0.14 -0.04 0.97 0.88 2a3vA1 VAL 105 HG23 -0.05 0.03 -0.31 -0.04 0.95 0.58 2a3vA1 LEU 106 H -0.02 0.14 0.04 -0.55 8.37 7.98 2a3vA1 LEU 106 HA 0.01 0.06 0.36 -0.75 4.35 4.01 2a3vA1 LEU 106 HB2 -0.04 0.04 -0.03 -0.04 1.64 1.57 2a3vA1 LEU 106 HB3 -0.01 -0.15 0.10 -0.04 1.64 1.54 2a3vA1 LEU 106 HG -0.02 0.02 -0.07 -0.04 1.64 1.52 2a3vA1 LEU 106 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.72 2a3vA1 LEU 106 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 2a3vA1 THR 107 H 0.04 0.07 0.19 -0.55 8.28 8.03 2a3vA1 THR 107 HA 0.22 0.34 0.89 -0.75 4.39 5.09 2a3vA1 THR 107 HB 0.02 0.00 0.11 -0.04 4.32 4.41 2a3vA1 THR 107 HG23 0.04 0.06 -0.11 -0.04 1.22 1.16 2a3vA1 ARG 108 H -0.09 0.27 0.13 -0.55 8.46 8.21 2a3vA1 ARG 108 HA -0.01 0.12 0.32 -0.75 4.34 4.01 2a3vA1 ARG 108 HB2 -0.06 -0.10 0.16 -0.04 1.90 1.87 2a3vA1 ARG 108 HB3 -0.04 0.07 0.01 -0.04 1.80 1.80 2a3vA1 ARG 108 HG2 -0.30 -0.01 0.13 -0.04 1.67 1.45 2a3vA1 ARG 108 HG3 -0.13 0.07 0.05 -0.04 1.67 1.63 2a3vA1 ARG 108 HD2 -0.08 0.02 0.01 -0.04 3.22 3.14 2a3vA1 ARG 108 HD3 -0.24 -0.04 0.03 -0.04 3.22 2.92 2a3vA1 ASP 109 H -0.01 0.12 -0.10 -0.55 8.40 7.86 2a3vA1 ASP 109 HA -0.00 0.11 0.37 -0.75 4.63 4.35 2a3vA1 ASP 109 HB2 -0.01 0.02 0.09 -0.04 2.71 2.76 2a3vA1 ASP 109 HB3 -0.00 -0.00 -0.01 -0.04 2.70 2.65 2a3vA1 GLU 110 H 0.00 0.01 -0.31 -0.55 8.60 7.76 2a3vA1 GLU 110 HA -0.01 0.12 0.42 -0.75 4.29 4.07 2a3vA1 GLU 110 HB2 0.01 -0.25 0.27 -0.04 2.09 2.08 2a3vA1 GLU 110 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 2a3vA1 GLU 110 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 2a3vA1 GLU 110 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2a3vA1 ILE 111 H -0.03 0.69 -0.01 -0.55 8.25 8.35 2a3vA1 ILE 111 HA -0.10 0.01 0.32 -0.75 4.18 3.66 2a3vA1 ILE 111 HB -0.18 0.12 0.03 -0.04 1.89 1.82 2a3vA1 ILE 111 HG12 -0.24 -0.02 -0.06 -0.04 1.49 1.14 2a3vA1 ILE 111 HG13 -0.09 -0.08 -0.07 -0.04 1.21 0.93 2a3vA1 ILE 111 HG23 -0.62 0.00 -0.17 -0.04 0.93 0.11 2a3vA1 ILE 111 HD13 -0.54 0.00 -0.17 -0.04 0.88 0.13 2a3vA1 ARG 112 H -0.02 0.65 -0.15 -0.55 8.46 8.38 2a3vA1 ARG 112 HA 0.01 -0.00 0.34 -0.75 4.34 3.94 2a3vA1 ARG 112 HB2 0.01 -0.00 0.04 -0.04 1.90 1.91 2a3vA1 ARG 112 HB3 0.00 0.05 0.20 -0.04 1.80 2.01 2a3vA1 ARG 112 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.54 2a3vA1 ARG 112 HG3 0.02 0.01 -0.07 -0.04 1.67 1.58 2a3vA1 ARG 112 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2a3vA1 ARG 112 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 2a3vA1 ARG 113 H -0.01 0.60 -0.21 -0.55 8.46 8.29 2a3vA1 ARG 113 HA 0.01 0.02 0.51 -0.75 4.34 4.13 2a3vA1 ARG 113 HB2 -0.00 0.08 0.14 -0.04 1.90 2.07 2a3vA1 ARG 113 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 2a3vA1 ARG 113 HG2 0.00 -0.07 0.01 -0.04 1.67 1.57 2a3vA1 ARG 113 HG3 -0.00 0.29 0.11 -0.04 1.67 2.03 2a3vA1 ARG 113 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 2a3vA1 ARG 113 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.09 2a3vA1 LEU 114 H -0.02 0.41 -0.21 -0.55 8.37 8.00 2a3vA1 LEU 114 HA -0.01 0.12 0.33 -0.75 4.35 4.04 2a3vA1 LEU 114 HB2 -0.02 0.02 -0.01 -0.04 1.64 1.58 2a3vA1 LEU 114 HB3 -0.04 0.06 0.11 -0.04 1.64 1.73 2a3vA1 LEU 114 HG -0.02 -0.09 -0.13 -0.04 1.64 1.35 2a3vA1 LEU 114 HD13 -0.00 -0.02 -0.34 -0.04 0.93 0.53 2a3vA1 LEU 114 HD23 -0.00 0.03 -0.24 -0.04 0.89 0.64 2a3vA1 LEU 115 H -0.00 0.58 -0.17 -0.55 8.37 8.23 2a3vA1 LEU 115 HA 0.03 -0.00 0.25 -0.75 4.35 3.87 2a3vA1 LEU 115 HB2 0.04 0.11 0.01 -0.04 1.64 1.76 2a3vA1 LEU 115 HB3 0.06 -0.06 0.09 -0.04 1.64 1.68 2a3vA1 LEU 115 HG -0.01 0.13 -0.01 -0.04 1.64 1.72 2a3vA1 LEU 115 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.86 2a3vA1 LEU 115 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 2a3vA1 GLU 116 H 0.01 0.26 -1.05 -0.55 8.60 7.28 2a3vA1 GLU 116 HA 0.03 0.08 0.63 -0.75 4.29 4.27 2a3vA1 GLU 116 HB2 0.01 0.16 0.23 -0.04 2.09 2.44 2a3vA1 GLU 116 HB3 0.02 -0.08 0.04 -0.04 1.99 1.92 2a3vA1 GLU 116 HG2 0.01 0.20 0.19 -0.04 2.34 2.71 2a3vA1 GLU 116 HG3 0.01 -0.11 0.04 -0.04 2.34 2.25 2a3vA1 ILE 117 H 0.01 0.32 0.07 -0.55 8.25 8.10 2a3vA1 ILE 117 HA 0.01 0.02 0.36 -0.75 4.18 3.81 2a3vA1 ILE 117 HB -0.00 -0.09 0.28 -0.04 1.89 2.03 2a3vA1 ILE 117 HG12 -0.00 0.42 0.10 -0.04 1.49 1.96 2a3vA1 ILE 117 HG13 0.00 -0.02 0.19 -0.04 1.21 1.34 2a3vA1 ILE 117 HG23 0.00 -0.01 0.10 -0.04 0.93 0.99 2a3vA1 ILE 117 HD13 -0.00 -0.04 -0.08 -0.04 0.88 0.72 2a3vA1 VAL 118 H 0.01 0.67 -0.90 -0.55 8.24 7.48 2a3vA1 VAL 118 HA -0.02 0.08 0.90 -0.75 4.13 4.34 2a3vA1 VAL 118 HB 0.03 0.09 -0.12 -0.04 2.12 2.07 2a3vA1 VAL 118 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 2a3vA1 VAL 118 HG23 0.01 0.02 -0.26 -0.04 0.95 0.67 2a3vA1 ASP 119 H -0.03 0.09 0.09 -0.55 8.40 8.01 2a3vA1 ASP 119 HA 0.02 0.19 0.41 -0.75 4.63 4.50 2a3vA1 ASP 119 HB2 0.04 -0.06 0.08 -0.04 2.71 2.73 2a3vA1 ASP 119 HB3 0.00 0.09 0.12 -0.04 2.70 2.86 2a3vA1 PRO 120 HA 0.02 0.07 0.44 -0.51 4.44 4.46 2a3vA1 PRO 120 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 2a3vA1 PRO 120 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 2a3vA1 PRO 120 HG2 0.03 0.05 0.11 -0.04 2.03 2.17 2a3vA1 PRO 120 HG3 0.02 0.12 0.14 -0.04 2.03 2.27 2a3vA1 PRO 120 HD2 0.04 0.06 0.21 -0.04 3.68 3.95 2a3vA1 PRO 120 HD3 0.03 0.20 0.26 -0.04 3.65 4.10 2a3vA1 LYS 121 H 0.12 0.07 -0.50 -0.55 8.42 7.56 2a3vA1 LYS 121 HA 0.09 0.10 0.34 -0.75 4.32 4.09 2a3vA1 LYS 121 HB2 0.56 0.01 -0.07 -0.04 1.87 2.33 2a3vA1 LYS 121 HB3 0.17 0.03 0.08 -0.04 1.79 2.03 2a3vA1 LYS 121 HG2 0.12 -0.08 -0.01 -0.04 1.46 1.44 2a3vA1 LYS 121 HG3 0.13 0.03 0.01 -0.04 1.46 1.59 2a3vA1 LYS 121 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.66 2a3vA1 LYS 121 HD3 0.07 0.02 0.00 -0.04 1.68 1.73 2a3vA1 LYS 121 HE2 0.07 0.03 -0.00 -0.04 2.99 3.05 2a3vA1 LYS 121 HE3 0.08 -0.00 0.01 -0.04 2.99 3.03 2a3vA1 HIS 122 H 0.23 0.59 -0.36 -0.55 8.41 8.33 2a3vA1 HIS 122 HA -0.04 0.18 0.85 -0.75 4.63 4.87 2a3vA1 HIS 122 HB2 -0.00 0.08 -0.06 -0.04 3.26 3.24 2a3vA1 HIS 122 HB3 -0.03 -0.08 0.09 -0.04 3.20 3.14 2a3vA1 HIS 122 HD2 -0.01 -0.07 -0.07 -0.04 6.97 6.77 2a3vA1 HIS 122 HE1 0.05 -0.00 -0.09 -0.04 7.75 7.66 2a3vA1 GLN 123 H 0.07 0.28 -0.11 -0.55 8.47 8.16 2a3vA1 GLN 123 HA 0.06 0.10 0.35 -0.75 4.36 4.11 2a3vA1 GLN 123 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 2a3vA1 GLN 123 HB3 0.03 -0.02 -0.05 -0.04 2.02 1.94 2a3vA1 GLN 123 HG2 0.05 0.01 -0.07 -0.04 2.40 2.35 2a3vA1 GLN 123 HG3 0.04 0.02 -0.37 -0.04 2.39 2.04 2a3vA1 GLN 123 HE21 0.05 -0.06 0.06 -0.04 6.97 6.97 2a3vA1 GLN 123 HE22 0.03 -0.04 0.02 -0.04 7.69 7.65 2a3vA1 LEU 124 H 0.03 0.20 -0.14 -0.55 8.37 7.92 2a3vA1 LEU 124 HA 0.12 0.07 0.40 -0.75 4.35 4.18 2a3vA1 LEU 124 HB2 0.10 0.02 0.04 -0.04 1.64 1.76 2a3vA1 LEU 124 HB3 0.21 0.08 0.03 -0.04 1.64 1.92 2a3vA1 LEU 124 HG 0.39 -0.01 -0.24 -0.04 1.64 1.74 2a3vA1 LEU 124 HD13 0.22 -0.02 -0.05 -0.04 0.93 1.04 2a3vA1 LEU 124 HD23 0.28 0.02 -0.12 -0.04 0.89 1.03 2a3vA1 PRO 125 HA -0.26 0.07 0.33 -0.51 4.44 4.07 2a3vA1 PRO 125 HB2 -0.21 0.04 0.02 -0.04 2.28 2.09 2a3vA1 PRO 125 HB3 -0.50 0.01 -0.02 -0.04 2.02 1.47 2a3vA1 PRO 125 HG2 -0.47 0.11 0.05 -0.04 2.03 1.68 2a3vA1 PRO 125 HG3 -1.44 0.07 -0.00 -0.04 2.03 0.62 2a3vA1 PRO 125 HD2 -0.08 0.05 -0.40 -0.04 3.68 3.20 2a3vA1 PRO 125 HD3 -0.04 0.10 0.01 -0.04 3.65 3.68 2a3vA1 ILE 126 H -0.01 0.53 -0.23 -0.55 8.25 7.99 2a3vA1 ILE 126 HA 0.02 -0.02 0.38 -0.75 4.18 3.81 2a3vA1 ILE 126 HB 0.04 -0.05 -0.02 -0.04 1.89 1.82 2a3vA1 ILE 126 HG12 0.05 0.35 0.12 -0.04 1.49 1.96 2a3vA1 ILE 126 HG13 0.06 0.05 -0.17 -0.04 1.21 1.11 2a3vA1 ILE 126 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 2a3vA1 ILE 126 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.71 2a3vA1 LYS 127 H 0.06 0.42 -0.42 -0.55 8.42 7.93 2a3vA1 LYS 127 HA 0.15 0.02 0.46 -0.75 4.32 4.20 2a3vA1 LYS 127 HB2 0.12 0.18 0.23 -0.04 1.87 2.35 2a3vA1 LYS 127 HB3 0.14 -0.12 0.02 -0.04 1.79 1.79 2a3vA1 LYS 127 HG2 0.15 -0.08 0.04 -0.04 1.46 1.52 2a3vA1 LYS 127 HG3 0.11 0.13 0.07 -0.04 1.46 1.72 2a3vA1 LYS 127 HD2 0.16 -0.01 -0.11 -0.04 1.69 1.69 2a3vA1 LYS 127 HD3 0.17 -0.09 -0.03 -0.04 1.68 1.69 2a3vA1 LYS 127 HE2 0.13 -0.04 -0.02 -0.04 2.99 3.02 2a3vA1 LYS 127 HE3 0.11 0.10 0.00 -0.04 2.99 3.15 2a3vA1 LEU 128 H 0.06 0.48 -0.32 -0.55 8.37 8.04 2a3vA1 LEU 128 HA 0.04 0.03 0.52 -0.75 4.35 4.19 2a3vA1 LEU 128 HB2 0.04 0.17 0.10 -0.04 1.64 1.91 2a3vA1 LEU 128 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.55 2a3vA1 LEU 128 HG 0.14 0.12 -0.07 -0.04 1.64 1.80 2a3vA1 LEU 128 HD13 0.26 -0.01 -0.10 -0.04 0.93 1.04 2a3vA1 LEU 128 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 2a3vA1 LEU 129 H 0.03 0.36 -0.22 -0.55 8.37 7.99 2a3vA1 LEU 129 HA -0.04 0.04 0.29 -0.75 4.35 3.88 2a3vA1 LEU 129 HB2 0.06 0.16 0.05 -0.04 1.64 1.86 2a3vA1 LEU 129 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.57 2a3vA1 LEU 129 HG -0.01 0.27 0.00 -0.04 1.64 1.86 2a3vA1 LEU 129 HD13 0.02 -0.05 -0.07 -0.04 0.93 0.79 2a3vA1 LEU 129 HD23 -0.02 -0.03 -0.27 -0.04 0.89 0.54 2a3vA1 TYR 130 H 0.16 0.25 -0.47 -0.55 8.29 7.68 2a3vA1 TYR 130 HA 0.07 0.25 0.78 -0.75 4.56 4.91 2a3vA1 TYR 130 HB2 0.07 -0.05 -0.02 -0.04 3.06 3.01 2a3vA1 TYR 130 HB3 0.07 0.06 0.06 -0.04 2.98 3.14 2a3vA1 TYR 130 HD2 0.10 0.10 -0.04 -0.04 7.15 7.26 2a3vA1 TYR 130 HE2 0.03 -0.01 -0.24 -0.04 6.85 6.60 2a3vA1 GLY 131 H 0.08 0.64 0.04 -0.55 8.43 8.64 2a3vA1 GLY 131 HA2 -0.10 0.02 0.42 -0.51 4.01 3.84 2a3vA1 GLY 131 HA3 0.02 0.03 0.35 -0.51 4.01 3.91 2a3vA1 SER 132 H -0.17 0.41 -0.28 -0.55 8.46 7.88 2a3vA1 SER 132 HA -0.23 0.20 0.81 -0.75 4.49 4.51 2a3vA1 SER 132 HB2 -0.15 -0.04 0.02 -0.04 3.95 3.74 2a3vA1 SER 132 HB3 -0.15 0.01 0.12 -0.04 3.93 3.88 2a3vA1 GLY 133 H -0.83 0.16 -0.51 -0.55 8.43 6.70 2a3vA1 GLY 133 HA2 -0.44 0.17 0.34 -0.51 4.01 3.57 2a3vA1 GLY 133 HA3 -1.33 -0.02 0.27 -0.51 4.01 2.42 2a3vA1 LEU 134 H -0.22 0.11 -0.39 -0.55 8.37 7.33 2a3vA1 LEU 134 HA -0.14 0.14 0.46 -0.75 4.35 4.06 2a3vA1 LEU 134 HB2 -0.06 -0.09 -0.21 -0.04 1.64 1.24 2a3vA1 LEU 134 HB3 -0.05 -0.09 -0.05 -0.04 1.64 1.41 2a3vA1 LEU 134 HG -0.12 0.08 -0.19 -0.04 1.64 1.37 2a3vA1 LEU 134 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.67 2a3vA1 LEU 134 HD23 -0.12 0.04 -0.11 -0.04 0.89 0.66 2a3vA1 ARG 135 H -0.04 0.10 0.17 -0.55 8.46 8.13 2a3vA1 ARG 135 HA 0.01 0.16 0.61 -0.75 4.34 4.37 2a3vA1 ARG 135 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.96 2a3vA1 ARG 135 HB3 0.01 -0.16 0.11 -0.04 1.80 1.72 2a3vA1 ARG 135 HG2 0.03 0.02 0.06 -0.04 1.67 1.75 2a3vA1 ARG 135 HG3 -0.01 0.20 0.06 -0.04 1.67 1.87 2a3vA1 ARG 135 HD2 0.02 -0.12 0.06 -0.04 3.22 3.14 2a3vA1 ARG 135 HD3 0.04 0.04 0.05 -0.04 3.22 3.31 2a3vA1 LEU 136 H 0.01 0.13 0.12 -0.55 8.37 8.08 2a3vA1 LEU 136 HA -0.01 0.16 0.30 -0.75 4.35 4.04 2a3vA1 LEU 136 HB2 0.00 0.00 0.12 -0.04 1.64 1.73 2a3vA1 LEU 136 HB3 -0.00 -0.07 0.19 -0.04 1.64 1.71 2a3vA1 LEU 136 HG -0.01 0.03 -0.25 -0.04 1.64 1.37 2a3vA1 LEU 136 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 2a3vA1 LEU 136 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2a3vA1 MET 137 H -0.01 0.10 -0.01 -0.55 8.47 8.00 2a3vA1 MET 137 HA -0.05 0.08 0.40 -0.75 4.52 4.20 2a3vA1 MET 137 HB2 -0.00 -0.07 0.12 -0.04 2.15 2.16 2a3vA1 MET 137 HB3 0.00 0.10 -0.06 -0.04 2.03 2.03 2a3vA1 MET 137 HG2 0.01 0.00 0.02 -0.04 2.63 2.62 2a3vA1 MET 137 HG3 -0.01 0.09 0.02 -0.04 2.56 2.62 2a3vA1 MET 137 HE3 0.00 -0.03 -0.01 -0.04 2.10 2.02 2a3vA1 GLU 138 H -0.01 -0.02 -0.52 -0.55 8.60 7.51 2a3vA1 GLU 138 HA 0.02 0.12 0.33 -0.75 4.29 4.01 2a3vA1 GLU 138 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 2a3vA1 GLU 138 HB3 -0.01 0.11 -0.03 -0.04 1.99 2.02 2a3vA1 GLU 138 HG2 0.01 0.11 0.00 -0.04 2.34 2.43 2a3vA1 GLU 138 HG3 0.00 -0.16 0.03 -0.04 2.34 2.17 2a3vA1 CYS 139 H -0.02 0.47 -0.22 -0.55 8.50 8.19 2a3vA1 CYS 139 HA 0.06 0.07 0.37 -0.75 4.58 4.33 2a3vA1 CYS 139 HB2 -0.02 0.00 -0.05 -0.04 2.97 2.87 2a3vA1 CYS 139 HB3 -0.05 0.06 0.07 -0.04 2.97 3.01 2a3vA1 MET 140 H -0.07 0.37 -0.09 -0.55 8.47 8.14 2a3vA1 MET 140 HA -0.04 0.05 0.43 -0.75 4.52 4.20 2a3vA1 MET 140 HB2 -0.19 -0.04 0.08 -0.04 2.15 1.96 2a3vA1 MET 140 HB3 -0.39 0.04 -0.01 -0.04 2.03 1.63 2a3vA1 MET 140 HG2 -0.09 0.07 -0.02 -0.04 2.63 2.55 2a3vA1 MET 140 HG3 -0.04 -0.16 -0.11 -0.04 2.56 2.21 2a3vA1 MET 140 HE3 -0.33 -0.01 -0.14 -0.04 2.10 1.58 2a3vA1 ARG 141 H -0.08 0.44 -0.34 -0.55 8.46 7.93 2a3vA1 ARG 141 HA -0.15 0.08 0.68 -0.75 4.34 4.20 2a3vA1 ARG 141 HB2 0.06 0.07 0.05 -0.04 1.90 2.04 2a3vA1 ARG 141 HB3 0.18 -0.03 0.12 -0.04 1.80 2.03 2a3vA1 ARG 141 HG2 -0.26 -0.11 -0.06 -0.04 1.67 1.20 2a3vA1 ARG 141 HG3 -0.03 0.03 -0.00 -0.04 1.67 1.64 2a3vA1 ARG 141 HD2 0.14 0.04 -0.00 -0.04 3.22 3.36 2a3vA1 ARG 141 HD3 0.11 0.01 0.01 -0.04 3.22 3.30 2a3vA1 LEU 142 H 0.10 0.26 -0.41 -0.55 8.37 7.78 2a3vA1 LEU 142 HA 0.07 0.02 0.39 -0.75 4.35 4.07 2a3vA1 LEU 142 HB2 0.13 0.02 0.07 -0.04 1.64 1.82 2a3vA1 LEU 142 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 2a3vA1 LEU 142 HG 0.09 0.18 0.17 -0.04 1.64 2.05 2a3vA1 LEU 142 HD13 0.15 -0.02 -0.02 -0.04 0.93 1.00 2a3vA1 LEU 142 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 2a3vA1 ARG 143 H -0.04 0.14 0.24 -0.55 8.46 8.24 2a3vA1 ARG 143 HA -0.09 0.18 0.88 -0.75 4.34 4.56 2a3vA1 ARG 143 HB2 -0.25 -0.14 0.05 -0.04 1.90 1.52 2a3vA1 ARG 143 HB3 -0.26 0.14 -0.07 -0.04 1.80 1.57 2a3vA1 ARG 143 HG2 -0.32 0.06 -0.23 -0.04 1.67 1.14 2a3vA1 ARG 143 HG3 -0.06 0.14 -0.39 -0.04 1.67 1.32 2a3vA1 ARG 143 HD2 -0.22 -0.14 -0.01 -0.04 3.22 2.81 2a3vA1 ARG 143 HD3 -0.04 0.10 0.03 -0.04 3.22 3.27 2a3vA1 VAL 144 H -0.26 0.79 0.10 -0.55 8.24 8.32 2a3vA1 VAL 144 HA -0.20 -0.02 0.30 -0.75 4.13 3.45 2a3vA1 VAL 144 HB -0.53 0.00 0.09 -0.04 2.12 1.65 2a3vA1 VAL 144 HG13 -0.28 -0.03 -0.08 -0.04 0.97 0.53 2a3vA1 VAL 144 HG23 -0.69 0.11 -0.04 -0.04 0.95 0.28 2a3vA1 GLN 145 H -0.32 0.54 -0.05 -0.55 8.47 8.09 2a3vA1 GLN 145 HA -0.15 0.06 0.46 -0.75 4.36 3.96 2a3vA1 GLN 145 HB2 -0.26 -0.04 0.06 -0.04 2.15 1.88 2a3vA1 GLN 145 HB3 -0.33 -0.09 0.09 -0.04 2.02 1.64 2a3vA1 GLN 145 HG2 -0.54 0.20 0.03 -0.04 2.40 2.05 2a3vA1 GLN 145 HG3 -0.44 -0.02 -0.21 -0.04 2.39 1.69 2a3vA1 GLN 145 HE21 -3.05 -0.04 -0.09 -0.04 6.97 3.75 2a3vA1 GLN 145 HE22 -1.65 0.04 -0.06 -0.04 7.69 5.97 2a3vA1 ASP 146 H -0.16 0.54 -0.37 -0.55 8.40 7.86 2a3vA1 ASP 146 HA 0.02 0.03 0.46 -0.75 4.63 4.39 2a3vA1 ASP 146 HB2 -0.05 0.06 0.20 -0.04 2.71 2.89 2a3vA1 ASP 146 HB3 0.04 0.10 0.25 -0.04 2.70 3.05 2a3vA1 ILE 147 H -0.16 0.39 -0.26 -0.55 8.25 7.68 2a3vA1 ILE 147 HA -0.22 0.12 0.94 -0.75 4.18 4.26 2a3vA1 ILE 147 HB -0.32 0.08 0.12 -0.04 1.89 1.73 2a3vA1 ILE 147 HG12 -0.17 0.01 -0.09 -0.04 1.49 1.19 2a3vA1 ILE 147 HG13 -0.16 0.03 -0.09 -0.04 1.21 0.94 2a3vA1 ILE 147 HG23 -0.95 -0.03 -0.21 -0.04 0.93 -0.30 2a3vA1 ILE 147 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.59 2a3vA1 ASP 148 H -0.23 0.64 0.33 -0.55 8.40 8.60 2a3vA1 ASP 148 HA -0.11 0.10 0.93 -0.75 4.63 4.80 2a3vA1 ASP 148 HB2 -0.03 0.03 -0.06 -0.04 2.71 2.61 2a3vA1 ASP 148 HB3 -0.02 0.06 0.18 -0.04 2.70 2.88 2a3vA1 PHE 149 H 0.04 0.19 0.16 -0.55 8.34 8.18 2a3vA1 PHE 149 HA -0.41 0.16 0.61 -0.75 4.62 4.22 2a3vA1 PHE 149 HB2 -0.17 -0.00 0.04 -0.04 3.15 2.97 2a3vA1 PHE 149 HB3 -0.36 -0.01 0.03 -0.04 3.06 2.68 2a3vA1 PHE 149 HD2 -0.82 0.00 0.01 -0.04 7.28 6.43 2a3vA1 PHE 149 HE2 -0.17 0.02 -0.01 -0.04 7.38 7.19 2a3vA1 PHE 149 HZ -0.10 -0.03 -0.12 -0.04 7.32 7.03 2a3vA1 ASP 150 H 0.04 0.05 -0.02 -0.55 8.40 7.92 2a3vA1 ASP 150 HA -0.10 0.07 0.41 -0.75 4.63 4.26 2a3vA1 ASP 150 HB2 -0.17 0.00 -0.01 -0.04 2.71 2.49 2a3vA1 ASP 150 HB3 -0.46 0.02 0.03 -0.04 2.70 2.24 2a3vA1 TYR 151 H 0.10 0.24 -0.42 -0.55 8.29 7.66 2a3vA1 TYR 151 HA 0.06 0.12 0.62 -0.75 4.56 4.61 2a3vA1 TYR 151 HB2 -0.00 -0.01 -0.12 -0.04 3.06 2.88 2a3vA1 TYR 151 HB3 0.01 0.02 -0.07 -0.04 2.98 2.90 2a3vA1 TYR 151 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.01 2a3vA1 TYR 151 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 2a3vA1 GLY 152 H 0.16 0.11 0.04 -0.55 8.43 8.20 2a3vA1 GLY 152 HA2 0.25 0.15 0.54 -0.51 4.01 4.44 2a3vA1 GLY 152 HA3 0.15 -0.04 0.42 -0.51 4.01 4.03 2a3vA1 ALA 153 H 0.02 0.73 0.39 -0.55 8.40 8.99 2a3vA1 ALA 153 HA 0.00 0.12 0.63 -0.75 4.34 4.34 2a3vA1 ALA 153 HB3 -0.01 -0.01 -0.16 -0.04 1.41 1.19 2a3vA1 ILE 154 H -0.06 0.65 0.25 -0.55 8.25 8.53 2a3vA1 ILE 154 HA -0.09 0.22 1.05 -0.75 4.18 4.60 2a3vA1 ILE 154 HB -0.06 -0.02 -0.01 -0.04 1.89 1.76 2a3vA1 ILE 154 HG12 -0.09 0.02 -0.12 -0.04 1.49 1.25 2a3vA1 ILE 154 HG13 -0.05 -0.06 -0.51 -0.04 1.21 0.55 2a3vA1 ILE 154 HG23 -0.05 0.01 -0.20 -0.04 0.93 0.66 2a3vA1 ILE 154 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 2a3vA1 ARG 155 H -0.06 0.70 0.30 -0.55 8.46 8.85 2a3vA1 ARG 155 HA -0.20 0.14 0.88 -0.75 4.34 4.40 2a3vA1 ARG 155 HB2 0.03 0.07 0.24 -0.04 1.90 2.21 2a3vA1 ARG 155 HB3 -0.29 -0.05 -0.02 -0.04 1.80 1.40 2a3vA1 ARG 155 HG2 -0.27 -0.00 -0.05 -0.04 1.67 1.31 2a3vA1 ARG 155 HG3 -0.10 -0.03 -0.10 -0.04 1.67 1.40 2a3vA1 ARG 155 HD2 0.15 -0.03 -0.06 -0.04 3.22 3.24 2a3vA1 ARG 155 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.05 2a3vA1 ILE 156 H -0.19 0.69 0.32 -0.55 8.25 8.53 2a3vA1 ILE 156 HA 0.02 0.12 0.80 -0.75 4.18 4.36 2a3vA1 ILE 156 HB -0.10 0.00 0.18 -0.04 1.89 1.93 2a3vA1 ILE 156 HG12 -0.09 0.07 -0.10 -0.04 1.49 1.32 2a3vA1 ILE 156 HG13 -0.08 0.02 -0.07 -0.04 1.21 1.05 2a3vA1 ILE 156 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2a3vA1 ILE 156 HD13 -0.03 0.01 -0.27 -0.04 0.88 0.55 2a3vA1 TRP 157 H 0.31 0.23 0.07 -0.55 7.97 8.02 2a3vA1 TRP 157 HA -0.01 0.05 0.70 -0.75 4.62 4.59 2a3vA1 TRP 157 HB2 0.00 0.04 0.08 -0.04 3.23 3.31 2a3vA1 TRP 157 HB3 0.02 0.00 -0.05 -0.04 3.23 3.16 2a3vA1 TRP 157 HD1 -0.10 0.12 -0.04 -0.04 7.22 7.17 2a3vA1 TRP 157 HE1 -0.15 0.03 -0.08 -0.04 10.20 9.96 2a3vA1 TRP 157 HE3 0.02 -0.02 -0.03 -0.04 7.59 7.51 2a3vA1 TRP 157 HZ2 -0.09 0.01 -0.07 -0.04 7.44 7.25 2a3vA1 TRP 157 HZ3 0.01 0.00 -0.04 -0.04 7.13 7.07 2a3vA1 TRP 157 HH2 -0.02 -0.00 -0.05 -0.04 7.19 7.09 2a3vA1 GLN 158 H 0.17 0.09 -0.01 -0.55 8.47 8.16 2a3vA1 GLN 158 HA 0.10 -0.02 0.15 -0.75 4.36 3.83 2a3vA1 GLN 158 HB2 0.21 0.10 -0.33 -0.04 2.15 2.09 2a3vA1 GLN 158 HB3 0.14 -0.06 0.16 -0.04 2.02 2.21 2a3vA1 GLN 158 HG2 0.30 -0.03 -0.10 -0.04 2.40 2.52 2a3vA1 GLN 158 HG3 0.18 -0.01 -0.05 -0.04 2.39 2.46 2a3vA1 GLN 158 HE21 0.07 0.07 0.02 -0.04 6.97 7.09 2a3vA1 GLN 158 HE22 0.11 -0.04 0.00 -0.04 7.69 7.72 2a3vA1 GLY 159 H 0.02 0.63 -0.04 -0.55 8.43 8.50 2a3vA1 GLY 159 HA2 0.04 0.04 0.45 -0.51 4.01 4.03 2a3vA1 GLY 159 HA3 0.01 0.07 0.27 -0.51 4.01 3.86 2a3vA1 LYS 160 H 0.02 0.07 0.10 -0.55 8.42 8.05 2a3vA1 LYS 160 HA 0.03 -0.10 0.34 -0.75 4.32 3.84 2a3vA1 LYS 160 HB2 0.03 -0.06 0.15 -0.04 1.87 1.95 2a3vA1 LYS 160 HB3 0.03 0.11 0.08 -0.04 1.79 1.96 2a3vA1 LYS 160 HG2 0.03 0.07 -0.20 -0.04 1.46 1.32 2a3vA1 LYS 160 HG3 0.03 -0.10 0.06 -0.04 1.46 1.40 2a3vA1 LYS 160 HD2 0.04 -0.06 0.02 -0.04 1.69 1.65 2a3vA1 LYS 160 HD3 0.05 0.07 -0.02 -0.04 1.68 1.73 2a3vA1 LYS 160 HE2 0.04 0.04 -0.04 -0.04 2.99 2.98 2a3vA1 LYS 160 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.91 2a3vA1 GLY 161 H 0.03 -0.02 0.18 -0.55 8.43 8.07 2a3vA1 GLY 161 HA2 0.02 -0.05 0.34 -0.51 4.01 3.80 2a3vA1 GLY 161 HA3 0.02 0.09 0.41 -0.51 4.01 4.01 2a3vA1 GLY 162 H 0.04 0.04 -0.05 -0.55 8.43 7.91 2a3vA1 GLY 162 HA2 0.06 -0.02 0.25 -0.51 4.01 3.79 2a3vA1 GLY 162 HA3 0.04 -0.01 0.33 -0.51 4.01 3.86 2a3vA1 LYS 163 H 0.02 0.31 -0.28 -0.55 8.42 7.92 2a3vA1 LYS 163 HA -0.01 0.14 0.91 -0.75 4.32 4.60 2a3vA1 LYS 163 HB2 -0.01 0.08 -0.11 -0.04 1.87 1.79 2a3vA1 LYS 163 HB3 -0.03 0.05 -0.09 -0.04 1.79 1.69 2a3vA1 LYS 163 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 2a3vA1 LYS 163 HG3 -0.00 0.21 -0.25 -0.04 1.46 1.38 2a3vA1 LYS 163 HD2 -0.00 -0.10 -0.01 -0.04 1.69 1.54 2a3vA1 LYS 163 HD3 0.01 0.07 -0.03 -0.04 1.68 1.69 2a3vA1 LYS 163 HE2 0.02 -0.13 0.01 -0.04 2.99 2.85 2a3vA1 LYS 163 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 2a3vA1 ASN 164 H -0.07 0.18 0.18 -0.55 8.53 8.27 2a3vA1 ASN 164 HA -0.14 0.22 0.98 -0.75 4.76 5.07 2a3vA1 ASN 164 HB2 -0.24 0.01 0.07 -0.04 2.88 2.67 2a3vA1 ASN 164 HB3 -0.53 0.06 0.07 -0.04 2.79 2.35 2a3vA1 ASN 164 HD21 0.11 0.02 -0.03 -0.04 7.03 7.10 2a3vA1 ASN 164 HD22 -0.09 0.04 0.01 -0.04 7.74 7.66 2a3vA1 ARG 165 H -0.24 0.56 0.34 -0.55 8.46 8.56 2a3vA1 ARG 165 HA -0.16 0.08 0.51 -0.75 4.34 4.00 2a3vA1 ARG 165 HB2 -0.11 0.07 0.09 -0.04 1.90 1.91 2a3vA1 ARG 165 HB3 -0.10 0.08 -0.27 -0.04 1.80 1.46 2a3vA1 ARG 165 HG2 -0.10 -0.08 -0.09 -0.04 1.67 1.35 2a3vA1 ARG 165 HG3 -0.11 -0.03 -0.29 -0.04 1.67 1.20 2a3vA1 ARG 165 HD2 -0.10 0.16 -0.28 -0.04 3.22 2.96 2a3vA1 ARG 165 HD3 -0.09 -0.07 -0.23 -0.04 3.22 2.79 2a3vA1 THR 166 H -0.13 0.24 0.15 -0.55 8.28 7.99 2a3vA1 THR 166 HA -0.15 0.22 1.09 -0.75 4.39 4.80 2a3vA1 THR 166 HB -0.11 -0.01 0.11 -0.04 4.32 4.26 2a3vA1 THR 166 HG23 -0.11 0.01 -0.13 -0.04 1.22 0.95 2a3vA1 VAL 167 H -0.09 0.60 0.34 -0.55 8.24 8.54 2a3vA1 VAL 167 HA -0.04 0.17 0.91 -0.75 4.13 4.41 2a3vA1 VAL 167 HB -0.10 -0.02 -0.02 -0.04 2.12 1.94 2a3vA1 VAL 167 HG13 -0.08 0.07 -0.09 -0.04 0.97 0.82 2a3vA1 VAL 167 HG23 -0.10 0.06 0.11 -0.04 0.95 0.97 2a3vA1 THR 168 H 0.03 0.12 0.19 -0.55 8.28 8.07 2a3vA1 THR 168 HA 0.02 0.21 0.67 -0.75 4.39 4.54 2a3vA1 THR 168 HB 0.04 -0.03 0.13 -0.04 4.32 4.42 2a3vA1 THR 168 HG23 0.14 0.01 -0.02 -0.04 1.22 1.31 2a3vA1 LEU 169 H 0.05 0.38 0.10 -0.55 8.37 8.36 2a3vA1 LEU 169 HA 0.04 0.17 0.67 -0.75 4.35 4.47 2a3vA1 LEU 169 HB2 0.04 0.01 -0.51 -0.04 1.64 1.14 2a3vA1 LEU 169 HB3 0.15 -0.08 -0.32 -0.04 1.64 1.35 2a3vA1 LEU 169 HG -0.02 0.05 -0.26 -0.04 1.64 1.36 2a3vA1 LEU 169 HD13 -0.03 0.03 -0.16 -0.04 0.93 0.73 2a3vA1 LEU 169 HD23 0.08 0.01 -0.08 -0.04 0.89 0.86 2a3vA1 ALA 170 H 0.08 0.18 0.01 -0.55 8.40 8.12 2a3vA1 ALA 170 HA 0.03 0.18 0.83 -0.75 4.34 4.63 2a3vA1 ALA 170 HB3 0.06 0.03 0.09 -0.04 1.41 1.54 2a3vA1 LYS 171 H -0.04 0.29 0.14 -0.55 8.42 8.26 2a3vA1 LYS 171 HA -0.57 0.08 0.31 -0.75 4.32 3.39 2a3vA1 LYS 171 HB2 -0.15 0.01 0.17 -0.04 1.87 1.86 2a3vA1 LYS 171 HB3 -0.28 0.03 -0.07 -0.04 1.79 1.44 2a3vA1 LYS 171 HG2 -0.22 0.03 0.04 -0.04 1.46 1.26 2a3vA1 LYS 171 HG3 -0.76 0.02 0.06 -0.04 1.46 0.73 2a3vA1 LYS 171 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.59 2a3vA1 LYS 171 HD3 -0.06 0.03 0.11 -0.04 1.68 1.72 2a3vA1 LYS 171 HE2 0.03 0.07 -0.02 -0.04 2.99 3.03 2a3vA1 LYS 171 HE3 0.07 -0.09 0.06 -0.04 2.99 2.99 2a3vA1 GLU 172 H -0.05 0.08 -0.33 -0.55 8.60 7.75 2a3vA1 GLU 172 HA -0.07 0.08 0.38 -0.75 4.29 3.92 2a3vA1 GLU 172 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.06 2a3vA1 GLU 172 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 2a3vA1 GLU 172 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.21 2a3vA1 GLU 172 HG3 0.03 0.06 -0.03 -0.04 2.34 2.35 2a3vA1 LEU 173 H 0.09 0.72 -0.34 -0.55 8.37 8.30 2a3vA1 LEU 173 HA 0.07 0.10 0.66 -0.75 4.35 4.43 2a3vA1 LEU 173 HB2 0.19 0.11 -0.00 -0.04 1.64 1.90 2a3vA1 LEU 173 HB3 0.21 -0.09 0.07 -0.04 1.64 1.79 2a3vA1 LEU 173 HG 0.11 -0.00 -0.00 -0.04 1.64 1.71 2a3vA1 LEU 173 HD13 0.14 -0.00 -0.07 -0.04 0.93 0.96 2a3vA1 LEU 173 HD23 0.19 0.01 -0.11 -0.04 0.89 0.94 2a3vA1 TYR 174 H 0.30 0.64 -0.18 -0.55 8.29 8.50 2a3vA1 TYR 174 HA 0.32 -0.01 0.30 -0.75 4.56 4.41 2a3vA1 TYR 174 HB2 0.07 0.10 0.15 -0.04 3.06 3.34 2a3vA1 TYR 174 HB3 0.09 -0.05 -0.02 -0.04 2.98 2.96 2a3vA1 TYR 174 HD2 0.11 -0.08 -0.02 -0.04 7.15 7.12 2a3vA1 TYR 174 HE2 0.08 0.03 -0.07 -0.04 6.85 6.84 2a3vA1 PRO 175 HA 0.08 0.04 0.40 -0.51 4.44 4.45 2a3vA1 PRO 175 HB2 0.03 0.03 -0.01 -0.04 2.28 2.29 2a3vA1 PRO 175 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2a3vA1 PRO 175 HG2 -0.16 -0.07 0.06 -0.04 2.03 1.82 2a3vA1 PRO 175 HG3 -0.06 0.06 0.06 -0.04 2.03 2.05 2a3vA1 PRO 175 HD2 0.08 0.13 -0.45 -0.04 3.68 3.40 2a3vA1 PRO 175 HD3 0.08 0.10 0.06 -0.04 3.65 3.85 2a3vA1 HIS 176 H 0.08 0.20 -0.22 -0.55 8.41 7.92 2a3vA1 HIS 176 HA 0.09 0.02 0.42 -0.75 4.63 4.40 2a3vA1 HIS 176 HB2 0.13 0.09 0.17 -0.04 3.26 3.61 2a3vA1 HIS 176 HB3 0.12 -0.04 -0.02 -0.04 3.20 3.22 2a3vA1 HIS 176 HD2 0.07 -0.02 -0.04 -0.04 6.97 6.94 2a3vA1 HIS 176 HE1 0.07 0.03 -0.02 -0.04 7.75 7.79 2a3vA1 LEU 177 H 0.26 0.84 -0.05 -0.55 8.37 8.88 2a3vA1 LEU 177 HA 0.15 -0.01 0.38 -0.75 4.35 4.11 2a3vA1 LEU 177 HB2 0.29 0.14 0.11 -0.04 1.64 2.14 2a3vA1 LEU 177 HB3 0.28 -0.01 -0.07 -0.04 1.64 1.80 2a3vA1 LEU 177 HG -0.06 0.00 -0.08 -0.04 1.64 1.46 2a3vA1 LEU 177 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.89 2a3vA1 LEU 177 HD23 0.15 -0.01 -0.17 -0.04 0.89 0.82 2a3vA1 LYS 178 H 0.18 0.75 0.02 -0.55 8.42 8.81 2a3vA1 LYS 178 HA 0.07 -0.01 0.37 -0.75 4.32 4.00 2a3vA1 LYS 178 HB2 0.01 0.11 0.13 -0.04 1.87 2.09 2a3vA1 LYS 178 HB3 -0.05 -0.05 0.02 -0.04 1.79 1.67 2a3vA1 LYS 178 HG2 -0.43 -0.04 0.04 -0.04 1.46 0.99 2a3vA1 LYS 178 HG3 -0.21 0.14 0.06 -0.04 1.46 1.41 2a3vA1 LYS 178 HD2 -0.12 -0.01 -0.06 -0.04 1.69 1.47 2a3vA1 LYS 178 HD3 -0.21 -0.02 -0.01 -0.04 1.68 1.39 2a3vA1 LYS 178 HE2 -0.42 -0.01 -0.07 -0.04 2.99 2.45 2a3vA1 LYS 178 HE3 -0.29 -0.01 -0.04 -0.04 2.99 2.61 2a3vA1 GLU 179 H 0.11 0.51 -0.35 -0.55 8.60 8.33 2a3vA1 GLU 179 HA 0.05 -0.01 0.46 -0.75 4.29 4.04 2a3vA1 GLU 179 HB2 0.12 0.17 0.19 -0.04 2.09 2.52 2a3vA1 GLU 179 HB3 0.10 0.05 0.09 -0.04 1.99 2.19 2a3vA1 GLU 179 HG2 0.06 -0.02 0.04 -0.04 2.34 2.38 2a3vA1 GLU 179 HG3 0.07 -0.02 0.01 -0.04 2.34 2.36 2a3vA1 GLN 180 H 0.10 0.62 0.04 -0.55 8.47 8.68 2a3vA1 GLN 180 HA 0.08 -0.02 0.45 -0.75 4.36 4.12 2a3vA1 GLN 180 HB2 0.11 -0.05 0.13 -0.04 2.15 2.30 2a3vA1 GLN 180 HB3 0.04 0.13 0.21 -0.04 2.02 2.36 2a3vA1 GLN 180 HG2 -0.18 -0.10 -0.06 -0.04 2.40 2.02 2a3vA1 GLN 180 HG3 -0.09 0.14 -0.13 -0.04 2.39 2.26 2a3vA1 GLN 180 HE21 0.25 -0.06 0.08 -0.04 6.97 7.20 2a3vA1 GLN 180 HE22 0.11 0.41 0.25 -0.04 7.69 8.41 2a3vA1 ILE 181 H 0.08 0.59 -0.13 -0.55 8.25 8.24 2a3vA1 ILE 181 HA 0.09 0.09 0.49 -0.75 4.18 4.10 2a3vA1 ILE 181 HB 0.11 0.08 0.14 -0.04 1.89 2.18 2a3vA1 ILE 181 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.45 2a3vA1 ILE 181 HG13 0.08 0.17 -0.03 -0.04 1.21 1.38 2a3vA1 ILE 181 HG23 0.22 -0.02 -0.09 -0.04 0.93 1.00 2a3vA1 ILE 181 HD13 0.20 -0.02 -0.04 -0.04 0.88 0.97 2a3vA1 ALA 182 H 0.07 0.63 -0.10 -0.55 8.40 8.45 2a3vA1 ALA 182 HA 0.02 -0.03 0.44 -0.75 4.34 4.01 2a3vA1 ALA 182 HB3 0.01 0.03 0.17 -0.04 1.41 1.58 2a3vA1 LEU 183 H 0.05 0.60 -0.18 -0.55 8.37 8.29 2a3vA1 LEU 183 HA -0.06 -0.03 0.47 -0.75 4.35 3.98 2a3vA1 LEU 183 HB2 0.03 -0.02 0.13 -0.04 1.64 1.74 2a3vA1 LEU 183 HB3 0.07 0.25 0.23 -0.04 1.64 2.15 2a3vA1 LEU 183 HG 0.07 -0.05 0.02 -0.04 1.64 1.64 2a3vA1 LEU 183 HD13 0.19 0.01 -0.28 -0.04 0.93 0.82 2a3vA1 LEU 183 HD23 -0.14 -0.03 0.07 -0.04 0.89 0.74 2a3vA1 ALA 184 H 0.14 0.49 -0.17 -0.55 8.40 8.31 2a3vA1 ALA 184 HA 0.33 0.01 0.51 -0.75 4.34 4.44 2a3vA1 ALA 184 HB3 0.26 0.07 0.16 -0.04 1.41 1.86 2a3vA1 LYS 185 H 0.13 0.48 -0.21 -0.55 8.42 8.27 2a3vA1 LYS 185 HA -0.53 -0.01 0.44 -0.75 4.32 3.46 2a3vA1 LYS 185 HB2 -0.37 0.04 0.12 -0.04 1.87 1.62 2a3vA1 LYS 185 HB3 -0.13 0.20 0.20 -0.04 1.79 2.02 2a3vA1 LYS 185 HG2 -0.29 -0.03 0.01 -0.04 1.46 1.12 2a3vA1 LYS 185 HG3 -0.21 -0.02 -0.13 -0.04 1.46 1.06 2a3vA1 LYS 185 HD2 -0.54 -0.06 0.12 -0.04 1.69 1.17 2a3vA1 LYS 185 HD3 -2.07 0.01 0.05 -0.04 1.68 -0.37 2a3vA1 LYS 185 HE2 -0.38 -0.04 0.03 -0.04 2.99 2.56 2a3vA1 LYS 185 HE3 -0.33 -0.00 0.01 -0.04 2.99 2.63 2a3vA1 ARG 186 H -0.04 0.46 -0.24 -0.55 8.46 8.08 2a3vA1 ARG 186 HA -0.05 0.00 0.44 -0.75 4.34 3.97 2a3vA1 ARG 186 HB2 -0.22 0.23 0.21 -0.04 1.90 2.08 2a3vA1 ARG 186 HB3 -0.15 -0.05 0.02 -0.04 1.80 1.57 2a3vA1 ARG 186 HG2 -0.07 -0.07 0.05 -0.04 1.67 1.54 2a3vA1 ARG 186 HG3 -0.08 0.22 0.10 -0.04 1.67 1.87 2a3vA1 ARG 186 HD2 -0.10 -0.03 0.02 -0.04 3.22 3.07 2a3vA1 ARG 186 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.08 2a3vA1 TYR 187 H -0.02 0.42 -0.07 -0.55 8.29 8.06 2a3vA1 TYR 187 HA 0.04 0.00 0.38 -0.75 4.56 4.23 2a3vA1 TYR 187 HB2 0.16 0.14 0.14 -0.04 3.06 3.46 2a3vA1 TYR 187 HB3 0.11 -0.03 0.01 -0.04 2.98 3.03 2a3vA1 TYR 187 HD2 0.10 -0.02 0.01 -0.04 7.15 7.19 2a3vA1 TYR 187 HE2 0.11 -0.04 -0.05 -0.04 6.85 6.83 2a3vA1 TYR 188 H 0.29 0.46 -0.38 -0.55 8.29 8.11 2a3vA1 TYR 188 HA 0.05 -0.00 0.45 -0.75 4.56 4.30 2a3vA1 TYR 188 HB2 0.12 0.03 0.11 -0.04 3.06 3.28 2a3vA1 TYR 188 HB3 -0.10 0.13 0.23 -0.04 2.98 3.20 2a3vA1 TYR 188 HD2 -0.45 0.03 -0.04 -0.04 7.15 6.66 2a3vA1 TYR 188 HE2 0.04 0.02 -0.16 -0.04 6.85 6.72 2a3vA1 ASP 189 H 0.07 0.72 0.04 -0.55 8.40 8.69 2a3vA1 ASP 189 HA -0.13 -0.02 0.42 -0.75 4.63 4.14 2a3vA1 ASP 189 HB2 -0.02 0.12 0.21 -0.04 2.71 2.97 2a3vA1 ASP 189 HB3 -0.04 -0.07 0.06 -0.04 2.70 2.61 2a3vA1 ARG 190 H 0.00 0.38 -0.46 -0.55 8.46 7.83 2a3vA1 ARG 190 HA -0.04 0.06 0.60 -0.75 4.34 4.20 2a3vA1 ARG 190 HB2 0.02 -0.02 0.05 -0.04 1.90 1.90 2a3vA1 ARG 190 HB3 0.07 0.09 0.13 -0.04 1.80 2.05 2a3vA1 ARG 190 HG2 -0.00 0.02 -0.13 -0.04 1.67 1.52 2a3vA1 ARG 190 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 2a3vA1 ARG 190 HD2 0.07 0.04 -0.10 -0.04 3.22 3.19 2a3vA1 ARG 190 HD3 0.05 -0.06 -0.05 -0.04 3.22 3.12 2a3vA1 ASP 191 H -0.09 0.73 0.09 -0.55 8.40 8.59 2a3vA1 ASP 191 HA -0.22 0.01 0.35 -0.75 4.63 4.01 2a3vA1 ASP 191 HB2 -0.46 0.06 0.11 -0.04 2.71 2.37 2a3vA1 ASP 191 HB3 -1.26 -0.11 0.02 -0.04 2.70 1.30 2a3vA1 LEU 192 H -0.23 0.52 -0.30 -0.55 8.37 7.81 2a3vA1 LEU 192 HA -0.01 -0.00 0.38 -0.75 4.35 3.96 2a3vA1 LEU 192 HB2 -0.21 0.15 0.09 -0.04 1.64 1.63 2a3vA1 LEU 192 HB3 -0.26 -0.05 -0.06 -0.04 1.64 1.22 2a3vA1 LEU 192 HG -0.83 0.02 0.04 -0.04 1.64 0.82 2a3vA1 LEU 192 HD13 -0.25 -0.02 0.01 -0.04 0.93 0.62 2a3vA1 LEU 192 HD23 0.04 0.01 0.10 -0.04 0.89 0.99 2a3vA1 HIS 193 H 0.17 0.30 -0.49 -0.55 8.41 7.84 2a3vA1 HIS 193 HA -0.02 0.09 0.69 -0.75 4.63 4.64 2a3vA1 HIS 193 HB2 -0.05 0.10 0.22 -0.04 3.26 3.50 2a3vA1 HIS 193 HB3 -0.03 -0.08 0.13 -0.04 3.20 3.17 2a3vA1 HIS 193 HD2 -0.03 -0.05 0.01 -0.04 6.97 6.86 2a3vA1 HIS 193 HE1 -0.07 -0.02 0.03 -0.04 7.75 7.65 2a3vA1 GLN 194 H 0.04 0.45 -0.10 -0.55 8.47 8.31 2a3vA1 GLN 194 HA 0.05 0.12 0.89 -0.75 4.36 4.66 2a3vA1 GLN 194 HB2 -0.04 0.25 -0.11 -0.04 2.15 2.21 2a3vA1 GLN 194 HB3 0.14 -0.06 -0.07 -0.04 2.02 1.98 2a3vA1 GLN 194 HG2 0.08 0.01 -0.11 -0.04 2.40 2.33 2a3vA1 GLN 194 HG3 0.06 -0.23 0.02 -0.04 2.39 2.20 2a3vA1 GLN 194 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 2a3vA1 GLN 194 HE22 0.04 -0.06 -0.01 -0.04 7.69 7.61 2a3vA1 LYS 195 H 0.05 0.14 0.11 -0.55 8.42 8.16 2a3vA1 LYS 195 HA 0.04 0.09 0.38 -0.75 4.32 4.07 2a3vA1 LYS 195 HB2 0.03 0.01 0.08 -0.04 1.87 1.96 2a3vA1 LYS 195 HB3 0.03 0.00 0.13 -0.04 1.79 1.92 2a3vA1 LYS 195 HG2 0.05 0.06 -0.19 -0.04 1.46 1.33 2a3vA1 LYS 195 HG3 0.03 -0.00 0.00 -0.04 1.46 1.45 2a3vA1 LYS 195 HD2 0.04 0.05 0.06 -0.04 1.69 1.80 2a3vA1 LYS 195 HD3 0.06 -0.25 0.12 -0.04 1.68 1.57 2a3vA1 LYS 195 HE2 0.07 0.06 0.02 -0.04 2.99 3.09 2a3vA1 LYS 195 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2a3vA1 ASN 196 H 0.09 0.04 -0.31 -0.55 8.53 7.81 2a3vA1 ASN 196 HA 0.09 0.24 0.81 -0.75 4.76 5.14 2a3vA1 ASN 196 HB2 0.05 -0.01 -0.19 -0.04 2.88 2.69 2a3vA1 ASN 196 HB3 0.07 -0.06 0.17 -0.04 2.79 2.94 2a3vA1 ASN 196 HD21 0.04 0.11 0.08 -0.04 7.03 7.22 2a3vA1 ASN 196 HD22 0.05 0.11 0.13 -0.04 7.74 7.99 2a3vA1 TYR 197 H 0.22 0.36 -0.07 -0.55 8.29 8.25 2a3vA1 TYR 197 HA 0.09 0.39 1.05 -0.75 4.56 5.34 2a3vA1 TYR 197 HB2 0.09 -0.05 0.01 -0.04 3.06 3.06 2a3vA1 TYR 197 HB3 0.13 0.09 0.23 -0.04 2.98 3.39 2a3vA1 TYR 197 HD2 0.15 0.07 -0.02 -0.04 7.15 7.32 2a3vA1 TYR 197 HE2 0.22 -0.11 -0.01 -0.04 6.85 6.90 2a3vA1 GLY 198 H -0.06 0.44 0.13 -0.55 8.43 8.39 2a3vA1 GLY 198 HA2 0.04 0.08 0.49 -0.51 4.01 4.11 2a3vA1 GLY 198 HA3 -0.10 -0.03 0.30 -0.51 4.01 3.67 2a3vA1 GLY 199 H -1.26 0.02 -0.70 -0.55 8.43 5.94 2a3vA1 GLY 199 HA2 -0.86 -0.04 0.29 -0.51 4.01 2.90 2a3vA1 GLY 199 HA3 -0.83 0.21 0.31 -0.51 4.01 3.18 2a3vA1 VAL 200 H -0.48 0.39 0.24 -0.55 8.24 7.84 2a3vA1 VAL 200 HA -0.12 -0.06 0.45 -0.75 4.13 3.64 2a3vA1 VAL 200 HB -0.85 -0.06 0.10 -0.04 2.12 1.28 2a3vA1 VAL 200 HG13 -0.35 0.05 -0.22 -0.04 0.97 0.41 2a3vA1 VAL 200 HG23 -0.28 0.07 0.07 -0.04 0.95 0.77 2a3vA1 TRP 201 H 0.21 0.02 0.11 -0.55 7.97 7.77 2a3vA1 TRP 201 HA -0.14 0.08 0.46 -0.75 4.62 4.28 2a3vA1 TRP 201 HB2 -0.00 -0.02 0.07 -0.04 3.23 3.25 2a3vA1 TRP 201 HB3 0.06 -0.04 0.09 -0.04 3.23 3.30 2a3vA1 TRP 201 HD1 -0.02 0.03 -0.00 -0.04 7.22 7.18 2a3vA1 TRP 201 HE1 -0.01 -0.06 -0.02 -0.04 10.20 10.07 2a3vA1 TRP 201 HE3 0.06 0.03 -0.35 -0.04 7.59 7.29 2a3vA1 TRP 201 HZ2 0.01 -0.08 -0.03 -0.04 7.44 7.30 2a3vA1 TRP 201 HZ3 0.06 0.01 -0.17 -0.04 7.13 6.99 2a3vA1 TRP 201 HH2 0.03 -0.09 -0.05 -0.04 7.19 7.04 2a3vA1 LEU 202 H -0.98 0.12 0.18 -0.55 8.37 7.15 2a3vA1 LEU 202 HA -0.47 0.29 0.97 -0.75 4.35 4.39 2a3vA1 LEU 202 HB2 -0.64 -0.18 0.03 -0.04 1.64 0.81 2a3vA1 LEU 202 HB3 -0.67 0.02 0.03 -0.04 1.64 0.98 2a3vA1 LEU 202 HG -0.52 0.20 -0.27 -0.04 1.64 1.00 2a3vA1 LEU 202 HD13 -0.71 -0.04 -0.18 -0.04 0.93 -0.05 2a3vA1 LEU 202 HD23 -0.81 0.04 -0.16 -0.04 0.89 -0.08 2a3vA1 PRO 203 HA -0.36 0.02 0.39 -0.51 4.44 3.98 2a3vA1 PRO 203 HB2 -0.11 0.07 -0.09 -0.04 2.28 2.11 2a3vA1 PRO 203 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 2a3vA1 PRO 203 HG2 0.03 0.05 0.03 -0.04 2.03 2.11 2a3vA1 PRO 203 HG3 0.13 0.07 0.05 -0.04 2.03 2.24 2a3vA1 PRO 203 HD2 -0.35 0.09 0.15 -0.04 3.68 3.53 2a3vA1 PRO 203 HD3 -0.13 0.26 0.20 -0.04 3.65 3.94 2a3vA1 THR 204 H -0.03 0.09 0.13 -0.55 8.28 7.93 2a3vA1 THR 204 HA -0.10 -0.05 0.35 -0.75 4.39 3.83 2a3vA1 THR 204 HB 0.06 -0.00 0.14 -0.04 4.32 4.48 2a3vA1 THR 204 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2a3vA1 ALA 205 H -0.15 0.10 0.11 -0.55 8.40 7.91 2a3vA1 ALA 205 HA -0.18 -0.04 0.32 -0.75 4.34 3.70 2a3vA1 ALA 205 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 2a3vA1 LEU 206 H -0.33 0.36 -0.24 -0.55 8.37 7.62 2a3vA1 LEU 206 HA -0.30 0.13 0.64 -0.75 4.35 4.07 2a3vA1 LEU 206 HB2 -0.37 0.44 -0.06 -0.04 1.64 1.61 2a3vA1 LEU 206 HB3 -0.50 -0.03 -0.09 -0.04 1.64 0.97 2a3vA1 LEU 206 HG -0.29 -0.01 -0.04 -0.04 1.64 1.27 2a3vA1 LEU 206 HD13 -0.31 -0.02 -0.03 -0.04 0.93 0.52 2a3vA1 LEU 206 HD23 -0.18 0.01 -0.02 -0.04 0.89 0.67 2a3vA1 LYS 207 H -0.34 0.10 -0.03 -0.55 8.42 7.59 2a3vA1 LYS 207 HA -0.28 0.20 0.21 -0.75 4.32 3.69 2a3vA1 LYS 207 HB2 -0.21 0.12 0.02 -0.04 1.87 1.76 2a3vA1 LYS 207 HB3 -0.34 0.03 0.06 -0.04 1.79 1.50 2a3vA1 LYS 207 HG2 -0.24 -0.16 -0.01 -0.04 1.46 1.00 2a3vA1 LYS 207 HG3 -0.16 0.04 -0.30 -0.04 1.46 1.00 2a3vA1 LYS 207 HD2 -0.14 0.08 -0.06 -0.04 1.69 1.53 2a3vA1 LYS 207 HD3 -0.23 0.04 -0.01 -0.04 1.68 1.43 2a3vA1 LYS 207 HE2 -0.15 -0.08 -0.03 -0.04 2.99 2.69 2a3vA1 LYS 207 HE3 -0.10 -0.01 -0.07 -0.04 2.99 2.76 2a3vA1 GLU 208 H -0.20 -0.00 -0.68 -0.55 8.60 7.17 2a3vA1 GLU 208 HA -0.11 0.14 0.49 -0.75 4.29 4.05 2a3vA1 GLU 208 HB2 -0.14 0.05 -0.03 -0.04 2.09 1.93 2a3vA1 GLU 208 HB3 -0.11 0.04 -0.08 -0.04 1.99 1.80 2a3vA1 GLU 208 HG2 -0.08 -0.00 -0.02 -0.04 2.34 2.20 2a3vA1 GLU 208 HG3 -0.08 0.04 -0.01 -0.04 2.34 2.25 2a3vA1 LYS 209 H -0.27 0.14 -0.30 -0.55 8.42 7.44 2a3vA1 LYS 209 HA -0.24 0.09 0.59 -0.75 4.32 4.00 2a3vA1 LYS 209 HB2 -0.33 0.00 0.11 -0.04 1.87 1.61 2a3vA1 LYS 209 HB3 -0.58 0.06 0.17 -0.04 1.79 1.40 2a3vA1 LYS 209 HG2 -1.55 -0.01 -0.21 -0.04 1.46 -0.34 2a3vA1 LYS 209 HG3 -0.42 -0.02 0.07 -0.04 1.46 1.04 2a3vA1 LYS 209 HD2 -0.30 0.00 0.02 -0.04 1.69 1.37 2a3vA1 LYS 209 HD3 -0.57 0.00 -0.00 -0.04 1.68 1.07 2a3vA1 LYS 209 HE2 -0.22 -0.02 -0.02 -0.04 2.99 2.69 2a3vA1 LYS 209 HE3 -0.17 -0.01 0.00 -0.04 2.99 2.77 2a3vA1 TYR 210 H -0.25 0.61 -0.14 -0.55 8.29 7.96 2a3vA1 TYR 210 HA -0.09 0.18 0.81 -0.75 4.56 4.70 2a3vA1 TYR 210 HB2 -0.32 0.05 0.16 -0.04 3.06 2.92 2a3vA1 TYR 210 HB3 -0.16 -0.15 0.15 -0.04 2.98 2.78 2a3vA1 TYR 210 HD2 -0.16 0.04 0.01 -0.04 7.15 7.00 2a3vA1 TYR 210 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 2a3vA1 PRO 211 HA -0.06 0.23 0.43 -0.51 4.44 4.54 2a3vA1 PRO 211 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 2a3vA1 PRO 211 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 2a3vA1 PRO 211 HG2 0.02 -0.06 -0.03 -0.04 2.03 1.93 2a3vA1 PRO 211 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 2a3vA1 PRO 211 HD2 0.04 0.10 -0.02 -0.04 3.68 3.76 2a3vA1 PRO 211 HD3 -0.05 0.31 -0.34 -0.04 3.65 3.54 2a3vA1 ASN 212 H 0.04 -0.01 -0.59 -0.55 8.53 7.42 2a3vA1 ASN 212 HA 0.17 0.23 0.75 -0.75 4.76 5.17 2a3vA1 ASN 212 HB2 0.05 0.00 -0.04 -0.04 2.88 2.86 2a3vA1 ASN 212 HB3 0.05 -0.03 -0.02 -0.04 2.79 2.75 2a3vA1 ASN 212 HD21 0.09 0.00 -0.08 -0.04 7.03 7.00 2a3vA1 ASN 212 HD22 0.06 -0.02 -0.11 -0.04 7.74 7.63 2a3vA1 ALA 213 H -0.06 0.24 -0.08 -0.55 8.40 7.95 2a3vA1 ALA 213 HA -0.07 -0.07 0.31 -0.75 4.34 3.75 2a3vA1 ALA 213 HB3 -0.73 0.02 0.07 -0.04 1.41 0.72 2a3vA1 PRO 214 HA -0.36 0.04 0.37 -0.51 4.44 3.98 2a3vA1 PRO 214 HB2 -0.75 0.13 -0.03 -0.04 2.28 1.60 2a3vA1 PRO 214 HB3 -0.44 0.07 0.06 -0.04 2.02 1.68 2a3vA1 PRO 214 HG2 -0.32 0.11 -0.12 -0.04 2.03 1.66 2a3vA1 PRO 214 HG3 -0.26 -0.01 -0.02 -0.04 2.03 1.70 2a3vA1 PRO 214 HD2 -0.14 -0.00 -0.69 -0.04 3.68 2.81 2a3vA1 PRO 214 HD3 -0.35 0.03 -0.02 -0.04 3.65 3.27 2a3vA1 TYR 215 H 0.06 0.65 -0.49 -0.55 8.29 7.95 2a3vA1 TYR 215 HA 0.35 0.13 0.89 -0.75 4.56 5.18 2a3vA1 TYR 215 HB2 0.09 0.06 0.08 -0.04 3.06 3.24 2a3vA1 TYR 215 HB3 0.15 -0.06 0.17 -0.04 2.98 3.20 2a3vA1 TYR 215 HD2 0.07 0.03 0.02 -0.04 7.15 7.23 2a3vA1 TYR 215 HE2 -0.04 0.21 0.04 -0.04 6.85 7.02 2a3vA1 GLU 216 H 0.23 0.71 -0.05 -0.55 8.60 8.95 2a3vA1 GLU 216 HA 0.27 0.09 0.79 -0.75 4.29 4.68 2a3vA1 GLU 216 HB2 0.31 0.11 0.16 -0.04 2.09 2.63 2a3vA1 GLU 216 HB3 0.19 -0.15 0.04 -0.04 1.99 2.03 2a3vA1 GLU 216 HG2 0.15 -0.00 -0.07 -0.04 2.34 2.38 2a3vA1 GLU 216 HG3 0.16 0.19 -0.22 -0.04 2.34 2.43 2a3vA1 PHE 217 H 0.03 0.16 0.15 -0.55 8.34 8.13 2a3vA1 PHE 217 HA -0.78 0.14 0.38 -0.75 4.62 3.59 2a3vA1 PHE 217 HB2 -1.05 0.07 0.13 -0.04 3.15 2.26 2a3vA1 PHE 217 HB3 -0.29 -0.07 0.14 -0.04 3.06 2.79 2a3vA1 PHE 217 HD2 -0.50 -0.01 -0.01 -0.04 7.28 6.71 2a3vA1 PHE 217 HE2 -0.04 0.04 -0.23 -0.04 7.38 7.10 2a3vA1 PHE 217 HZ -0.03 0.21 -0.01 -0.04 7.32 7.46 2a3vA1 ARG 218 H -0.01 0.08 -0.09 -0.55 8.46 7.88 2a3vA1 ARG 218 HA -0.37 0.04 0.28 -0.75 4.34 3.54 2a3vA1 ARG 218 HB2 -0.30 -0.00 0.01 -0.04 1.90 1.58 2a3vA1 ARG 218 HB3 -0.12 0.02 0.08 -0.04 1.80 1.73 2a3vA1 ARG 218 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 2a3vA1 ARG 218 HG3 -0.02 0.06 -0.13 -0.04 1.67 1.53 2a3vA1 ARG 218 HD2 -0.26 0.02 -0.08 -0.04 3.22 2.86 2a3vA1 ARG 218 HD3 -0.11 0.01 -0.02 -0.04 3.22 3.06 2a3vA1 TRP 219 H 0.17 0.27 -0.56 -0.55 7.97 7.31 2a3vA1 TRP 219 HA -0.22 0.04 0.64 -0.75 4.62 4.33 2a3vA1 TRP 219 HB2 -0.11 0.24 0.02 -0.04 3.23 3.35 2a3vA1 TRP 219 HB3 -0.24 0.00 -0.04 -0.04 3.23 2.92 2a3vA1 TRP 219 HD1 -0.11 -0.02 -0.03 -0.04 7.22 7.02 2a3vA1 TRP 219 HE1 -0.22 -0.03 -0.04 -0.04 10.20 9.87 2a3vA1 TRP 219 HE3 -0.27 0.07 0.02 -0.04 7.59 7.37 2a3vA1 TRP 219 HZ2 -0.24 -0.01 -0.04 -0.04 7.44 7.11 2a3vA1 TRP 219 HZ3 -0.30 -0.01 -0.00 -0.04 7.13 6.78 2a3vA1 TRP 219 HH2 -0.36 -0.02 -0.03 -0.04 7.19 6.73 2a3vA1 HIS 220 H 0.05 0.70 -0.06 -0.55 8.41 8.54 2a3vA1 HIS 220 HA -0.06 0.02 0.58 -0.75 4.63 4.42 2a3vA1 HIS 220 HB2 -0.22 0.14 0.21 -0.04 3.26 3.35 2a3vA1 HIS 220 HB3 0.09 0.05 0.06 -0.04 3.20 3.36 2a3vA1 HIS 220 HD2 0.40 -0.00 0.03 -0.04 6.97 7.36 2a3vA1 HIS 220 HE1 0.36 0.07 -0.19 -0.04 7.75 7.94 2a3vA1 TYR 221 H 0.04 0.07 0.18 -0.55 8.29 8.04 2a3vA1 TYR 221 HA -0.00 0.26 0.54 -0.75 4.56 4.60 2a3vA1 TYR 221 HB2 0.11 -0.01 0.00 -0.04 3.06 3.12 2a3vA1 TYR 221 HB3 0.10 -0.06 -0.09 -0.04 2.98 2.88 2a3vA1 TYR 221 HD2 0.03 0.22 0.02 -0.04 7.15 7.39 2a3vA1 TYR 221 HE2 0.02 -0.05 0.09 -0.04 6.85 6.87 2a3vA1 LEU 222 H 0.06 0.54 0.03 -0.55 8.37 8.45 2a3vA1 LEU 222 HA -0.16 0.08 0.39 -0.75 4.35 3.91 2a3vA1 LEU 222 HB2 -0.22 -0.02 -0.30 -0.04 1.64 1.06 2a3vA1 LEU 222 HB3 -0.82 0.00 -0.12 -0.04 1.64 0.67 2a3vA1 LEU 222 HG -0.25 0.01 -0.18 -0.04 1.64 1.18 2a3vA1 LEU 222 HD13 -0.70 -0.02 -0.13 -0.04 0.93 0.03 2a3vA1 LEU 222 HD23 -0.31 0.00 -0.08 -0.04 0.89 0.46 2a3vA1 PHE 223 H 0.13 0.15 -0.12 -0.55 8.34 7.95 2a3vA1 PHE 223 HA 0.09 0.27 0.91 -0.75 4.62 5.14 2a3vA1 PHE 223 HB2 0.01 -0.01 0.24 -0.04 3.15 3.35 2a3vA1 PHE 223 HB3 0.02 -0.02 0.10 -0.04 3.06 3.12 2a3vA1 PHE 223 HD2 0.02 0.11 -0.00 -0.04 7.28 7.36 2a3vA1 PHE 223 HE2 0.02 0.01 -0.08 -0.04 7.38 7.29 2a3vA1 PHE 223 HZ 0.03 -0.03 -0.19 -0.04 7.32 7.09 2a3vA1 PRO 224 HA 0.13 0.07 0.60 -0.51 4.44 4.74 2a3vA1 PRO 224 HB2 0.10 0.13 0.03 -0.04 2.28 2.50 2a3vA1 PRO 224 HB3 0.25 0.04 0.01 -0.04 2.02 2.27 2a3vA1 PRO 224 HG2 0.32 -0.01 -0.08 -0.04 2.03 2.21 2a3vA1 PRO 224 HG3 0.37 0.03 0.01 -0.04 2.03 2.39 2a3vA1 PRO 224 HD2 0.22 0.10 0.12 -0.04 3.68 4.08 2a3vA1 PRO 224 HD3 0.19 0.29 -0.47 -0.04 3.65 3.61 2a3vA1 SER 225 H -0.04 0.50 0.12 -0.55 8.46 8.49 2a3vA1 SER 225 HA -0.14 0.03 0.59 -0.75 4.49 4.22 2a3vA1 SER 225 HB2 -0.58 -0.17 0.01 -0.04 3.95 3.17 2a3vA1 SER 225 HB3 -0.20 0.06 -0.24 -0.04 3.93 3.51 2a3vA1 PHE 226 H -0.57 0.03 0.13 -0.55 8.34 7.38 2a3vA1 PHE 226 HA -0.15 0.15 0.40 -0.75 4.62 4.27 2a3vA1 PHE 226 HB2 0.05 0.02 0.06 -0.04 3.15 3.24 2a3vA1 PHE 226 HB3 0.07 0.01 0.11 -0.04 3.06 3.21 2a3vA1 PHE 226 HD2 0.02 0.05 -0.11 -0.04 7.28 7.20 2a3vA1 PHE 226 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 2a3vA1 PHE 226 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 2a3vA1 GLN 227 H -0.54 -0.08 -0.29 -0.55 8.47 7.02 2a3vA1 GLN 227 HA 0.04 0.24 0.83 -0.75 4.36 4.72 2a3vA1 GLN 227 HB2 0.05 -0.06 0.20 -0.04 2.15 2.30 2a3vA1 GLN 227 HB3 0.29 -0.02 -0.03 -0.04 2.02 2.22 2a3vA1 GLN 227 HG2 -0.60 -0.14 -0.04 -0.04 2.40 1.57 2a3vA1 GLN 227 HG3 -0.18 0.08 -0.25 -0.04 2.39 2.00 2a3vA1 GLN 227 HE21 0.13 -0.00 -0.01 -0.04 6.97 7.04 2a3vA1 GLN 227 HE22 -0.11 -0.07 -0.02 -0.04 7.69 7.45 2a3vA1 LEU 228 H -0.00 0.17 0.17 -0.55 8.37 8.16 2a3vA1 LEU 228 HA 0.00 0.19 0.92 -0.75 4.35 4.71 2a3vA1 LEU 228 HB2 0.04 -0.05 -0.01 -0.04 1.64 1.58 2a3vA1 LEU 228 HB3 0.08 0.06 0.00 -0.04 1.64 1.74 2a3vA1 LEU 228 HG 0.03 0.10 -0.18 -0.04 1.64 1.55 2a3vA1 LEU 228 HD13 -0.00 -0.06 -0.27 -0.04 0.93 0.55 2a3vA1 LEU 228 HD23 0.06 -0.00 -0.14 -0.04 0.89 0.77 2a3vA1 SER 229 H 0.05 0.61 0.39 -0.55 8.46 8.96 2a3vA1 SER 229 HA -0.01 0.19 0.97 -0.75 4.49 4.88 2a3vA1 SER 229 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 2a3vA1 SER 229 HB3 -0.06 -0.02 0.08 -0.04 3.93 3.89 2a3vA1 LEU 230 H -0.01 0.16 0.10 -0.55 8.37 8.08 2a3vA1 LEU 230 HA 0.04 0.25 1.00 -0.75 4.35 4.88 2a3vA1 LEU 230 HB2 0.02 -0.03 -0.06 -0.04 1.64 1.53 2a3vA1 LEU 230 HB3 0.01 -0.05 0.15 -0.04 1.64 1.71 2a3vA1 LEU 230 HG 0.03 0.08 -0.17 -0.04 1.64 1.54 2a3vA1 LEU 230 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 2a3vA1 LEU 230 HD23 0.01 0.01 -0.29 -0.04 0.89 0.58 2a3vA1 ASP 231 H 0.04 0.39 0.22 -0.55 8.40 8.50 2a3vA1 ASP 231 HA 0.02 -0.05 0.41 -0.75 4.63 4.26 2a3vA1 ASP 231 HB2 0.08 -0.09 0.08 -0.04 2.71 2.74 2a3vA1 ASP 231 HB3 0.06 0.18 0.13 -0.04 2.70 3.03 2a3vA1 PRO 232 HA 0.01 0.06 0.38 -0.51 4.44 4.38 2a3vA1 PRO 232 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 2a3vA1 PRO 232 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 2a3vA1 PRO 232 HG2 0.02 -0.17 0.16 -0.04 2.03 1.99 2a3vA1 PRO 232 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 2a3vA1 PRO 232 HD2 0.01 0.03 0.24 -0.04 3.68 3.91 2a3vA1 PRO 232 HD3 -0.01 0.17 0.25 -0.04 3.65 4.01 2a3vA1 GLU 233 H 0.04 0.05 -0.06 -0.55 8.60 8.08 2a3vA1 GLU 233 HA 0.02 -0.02 0.40 -0.75 4.29 3.94 2a3vA1 GLU 233 HB2 0.08 0.01 0.05 -0.04 2.09 2.19 2a3vA1 GLU 233 HB3 0.04 0.01 -0.01 -0.04 1.99 1.99 2a3vA1 GLU 233 HG2 0.03 0.01 0.02 -0.04 2.34 2.35 2a3vA1 GLU 233 HG3 0.05 -0.04 0.06 -0.04 2.34 2.37 2a3vA1 SER 234 H 0.02 0.03 0.16 -0.55 8.46 8.12 2a3vA1 SER 234 HA 0.01 -0.05 0.34 -0.75 4.49 4.04 2a3vA1 SER 234 HB2 0.00 -0.10 -0.11 -0.04 3.95 3.70 2a3vA1 SER 234 HB3 0.01 0.23 0.06 -0.04 3.93 4.19 2a3vA1 ASP 235 H 0.01 -0.03 0.05 -0.55 8.40 7.89 2a3vA1 ASP 235 HA 0.02 0.24 0.28 -0.75 4.63 4.41 2a3vA1 ASP 235 HB2 0.01 -0.06 0.17 -0.04 2.71 2.79 2a3vA1 ASP 235 HB3 0.02 -0.04 0.18 -0.04 2.70 2.82 2a3vA1 VAL 236 H 0.03 0.45 0.35 -0.55 8.24 8.52 2a3vA1 VAL 236 HA 0.04 0.06 0.65 -0.75 4.13 4.13 2a3vA1 VAL 236 HB 0.03 -0.13 0.05 -0.04 2.12 2.03 2a3vA1 VAL 236 HG13 0.02 -0.00 -0.34 -0.04 0.97 0.61 2a3vA1 VAL 236 HG23 0.01 0.09 -0.07 -0.04 0.95 0.94 2a3vA1 MET 237 H 0.08 0.43 0.27 -0.55 8.47 8.70 2a3vA1 MET 237 HA 0.07 0.16 1.28 -0.75 4.52 5.28 2a3vA1 MET 237 HB2 0.14 0.26 0.26 -0.04 2.15 2.76 2a3vA1 MET 237 HB3 0.12 -0.03 0.09 -0.04 2.03 2.17 2a3vA1 MET 237 HG2 0.05 -0.03 -0.07 -0.04 2.63 2.54 2a3vA1 MET 237 HG3 0.06 -0.03 -0.05 -0.04 2.56 2.51 2a3vA1 MET 237 HE3 0.03 -0.00 -0.44 -0.04 2.10 1.65 2a3vA1 ARG 238 H 0.11 0.43 0.38 -0.55 8.46 8.83 2a3vA1 ARG 238 HA 0.26 0.13 0.65 -0.75 4.34 4.63 2a3vA1 ARG 238 HB2 0.07 -0.07 -0.10 -0.04 1.90 1.76 2a3vA1 ARG 238 HB3 -0.11 0.39 -0.13 -0.04 1.80 1.91 2a3vA1 ARG 238 HG2 0.06 -0.07 -0.20 -0.04 1.67 1.42 2a3vA1 ARG 238 HG3 0.11 -0.14 -0.11 -0.04 1.67 1.49 2a3vA1 ARG 238 HD2 0.15 -0.06 -0.09 -0.04 3.22 3.18 2a3vA1 ARG 238 HD3 0.19 -0.13 -0.09 -0.04 3.22 3.15 2a3vA1 ARG 239 H 0.39 0.22 0.03 -0.55 8.46 8.55 2a3vA1 ARG 239 HA 0.12 0.08 0.90 -0.75 4.34 4.69 2a3vA1 ARG 239 HB2 0.26 -0.02 0.09 -0.04 1.90 2.19 2a3vA1 ARG 239 HB3 0.31 -0.03 0.22 -0.04 1.80 2.26 2a3vA1 ARG 239 HG2 0.05 -0.01 0.03 -0.04 1.67 1.69 2a3vA1 ARG 239 HG3 -0.03 0.21 0.10 -0.04 1.67 1.91 2a3vA1 ARG 239 HD2 0.10 -0.06 -0.04 -0.04 3.22 3.18 2a3vA1 ARG 239 HD3 0.12 -0.04 0.00 -0.04 3.22 3.26 2a3vA1 HIS 240 H 0.12 0.11 0.14 -0.55 8.41 8.24 2a3vA1 HIS 240 HA 0.01 0.04 0.42 -0.75 4.63 4.34 2a3vA1 HIS 240 HB2 -0.12 -0.02 0.09 -0.04 3.26 3.17 2a3vA1 HIS 240 HB3 -0.20 -0.00 0.02 -0.04 3.20 2.98 2a3vA1 HIS 240 HD2 -0.25 -0.00 0.02 -0.04 6.97 6.69 2a3vA1 HIS 240 HE1 -1.31 -0.02 0.03 -0.04 7.75 6.41 2a3vA1 HIS 241 H -1.31 0.05 0.18 -0.55 8.41 6.78 2a3vA1 HIS 241 HA -0.12 0.12 0.78 -0.75 4.63 4.66 2a3vA1 HIS 241 HB2 -0.28 0.16 0.24 -0.04 3.26 3.35 2a3vA1 HIS 241 HB3 -1.39 -0.03 0.14 -0.04 3.20 1.89 2a3vA1 HIS 241 HD2 -1.31 0.01 0.06 -0.04 6.97 5.69 2a3vA1 HIS 241 HE1 -0.02 -0.20 -0.01 -0.04 7.75 7.48 2a3vA1 MET 242 H 0.14 0.88 0.28 -0.55 8.47 9.22 2a3vA1 MET 242 HA -0.01 -0.06 0.23 -0.75 4.52 3.93 2a3vA1 MET 242 HB2 0.09 0.22 0.03 -0.04 2.15 2.45 2a3vA1 MET 242 HB3 0.04 -0.06 -0.01 -0.04 2.03 1.95 2a3vA1 MET 242 HG2 -0.04 -0.03 -0.07 -0.04 2.63 2.45 2a3vA1 MET 242 HG3 -0.03 -0.04 0.06 -0.04 2.56 2.50 2a3vA1 MET 242 HE3 0.01 0.05 0.02 -0.04 2.10 2.14 2a3vA1 ASN 243 H -0.02 0.10 0.14 -0.55 8.53 8.20 2a3vA1 ASN 243 HA -0.03 0.19 0.70 -0.75 4.76 4.87 2a3vA1 ASN 243 HB2 -0.07 0.12 0.10 -0.04 2.88 3.00 2a3vA1 ASN 243 HB3 0.01 -0.05 0.16 -0.04 2.79 2.87 2a3vA1 ASN 243 HD21 -0.04 0.01 0.05 -0.04 7.03 7.01 2a3vA1 ASN 243 HD22 -0.04 -0.00 0.21 -0.04 7.74 7.87 2a3vA1 GLU 244 H 0.03 0.25 0.18 -0.55 8.60 8.51 2a3vA1 GLU 244 HA 0.01 0.13 0.32 -0.75 4.29 4.00 2a3vA1 GLU 244 HB2 0.01 -0.08 0.15 -0.04 2.09 2.12 2a3vA1 GLU 244 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 2a3vA1 GLU 244 HG2 0.04 -0.01 0.03 -0.04 2.34 2.35 2a3vA1 GLU 244 HG3 0.08 0.11 0.04 -0.04 2.34 2.52 2a3vA1 THR 245 H -0.00 0.16 -0.01 -0.55 8.28 7.88 2a3vA1 THR 245 HA 0.00 0.04 0.37 -0.75 4.39 4.05 2a3vA1 THR 245 HB 0.00 0.08 -0.01 -0.04 4.32 4.35 2a3vA1 THR 245 HG23 -0.01 0.02 0.07 -0.04 1.22 1.25 2a3vA1 VAL 246 H 0.03 0.12 -0.45 -0.55 8.24 7.38 2a3vA1 VAL 246 HA 0.05 0.07 0.39 -0.75 4.13 3.89 2a3vA1 VAL 246 HB 0.10 0.16 0.09 -0.04 2.12 2.43 2a3vA1 VAL 246 HG13 0.22 0.01 -0.05 -0.04 0.97 1.11 2a3vA1 VAL 246 HG23 0.06 -0.02 0.02 -0.04 0.95 0.98 2a3vA1 LEU 247 H 0.05 0.43 -0.09 -0.55 8.37 8.22 2a3vA1 LEU 247 HA 0.21 0.06 0.46 -0.75 4.35 4.33 2a3vA1 LEU 247 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 2a3vA1 LEU 247 HB3 0.01 0.00 0.08 -0.04 1.64 1.70 2a3vA1 LEU 247 HG -0.07 0.01 -0.06 -0.04 1.64 1.48 2a3vA1 LEU 247 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.77 2a3vA1 LEU 247 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2a3vA1 GLN 248 H 0.02 0.58 -0.04 -0.55 8.47 8.49 2a3vA1 GLN 248 HA 0.01 -0.04 0.39 -0.75 4.36 3.97 2a3vA1 GLN 248 HB2 0.01 0.12 0.15 -0.04 2.15 2.38 2a3vA1 GLN 248 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.97 2a3vA1 GLN 248 HG2 -0.00 -0.10 0.05 -0.04 2.40 2.30 2a3vA1 GLN 248 HG3 0.00 0.09 -0.05 -0.04 2.39 2.39 2a3vA1 GLN 248 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 2a3vA1 GLN 248 HE22 -0.03 -0.07 0.02 -0.04 7.69 7.57 2a3vA1 LYS 249 H 0.01 0.52 -0.15 -0.55 8.42 8.26 2a3vA1 LYS 249 HA 0.00 0.07 0.64 -0.75 4.32 4.28 2a3vA1 LYS 249 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.88 2a3vA1 LYS 249 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 2a3vA1 LYS 249 HG2 0.01 0.14 0.17 -0.04 1.46 1.74 2a3vA1 LYS 249 HG3 -0.00 0.12 0.03 -0.04 1.46 1.57 2a3vA1 LYS 249 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 2a3vA1 LYS 249 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2a3vA1 LYS 249 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 2a3vA1 LYS 249 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2a3vA1 ALA 250 H 0.01 0.46 -0.18 -0.55 8.40 8.14 2a3vA1 ALA 250 HA -0.09 -0.01 0.41 -0.75 4.34 3.90 2a3vA1 ALA 250 HB3 -0.11 0.05 0.17 -0.04 1.41 1.48 2a3vA1 VAL 251 H 0.01 0.51 -0.21 -0.55 8.24 8.00 2a3vA1 VAL 251 HA 0.00 0.09 0.36 -0.75 4.13 3.83 2a3vA1 VAL 251 HB 0.02 -0.01 -0.01 -0.04 2.12 2.08 2a3vA1 VAL 251 HG13 0.02 0.06 0.05 -0.04 0.97 1.06 2a3vA1 VAL 251 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 2a3vA1 ARG 252 H 0.00 0.20 -0.35 -0.55 8.46 7.76 2a3vA1 ARG 252 HA 0.01 0.17 0.55 -0.75 4.34 4.31 2a3vA1 ARG 252 HB2 -0.00 0.02 0.32 -0.04 1.90 2.20 2a3vA1 ARG 252 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 2a3vA1 ARG 252 HG2 0.01 0.01 0.14 -0.04 1.67 1.79 2a3vA1 ARG 252 HG3 0.00 -0.09 0.05 -0.04 1.67 1.60 2a3vA1 ARG 252 HD2 0.01 0.09 0.12 -0.04 3.22 3.40 2a3vA1 ARG 252 HD3 0.02 -0.08 -0.07 -0.04 3.22 3.05 2a3vA1 ARG 253 H -0.01 0.77 0.06 -0.55 8.46 8.72 2a3vA1 ARG 253 HA -0.01 0.01 0.48 -0.75 4.34 4.07 2a3vA1 ARG 253 HB2 -0.03 0.10 0.20 -0.04 1.90 2.13 2a3vA1 ARG 253 HB3 -0.02 0.00 0.02 -0.04 1.80 1.76 2a3vA1 ARG 253 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.65 2a3vA1 ARG 253 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 2a3vA1 ARG 253 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 2a3vA1 ARG 253 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 2a3vA1 SER 254 H -0.02 0.57 -0.01 -0.55 8.46 8.45 2a3vA1 SER 254 HA -0.01 0.05 0.32 -0.75 4.49 4.09 2a3vA1 SER 254 HB2 -0.01 -0.01 0.01 -0.04 3.95 3.90 2a3vA1 SER 254 HB3 -0.01 0.09 -0.12 -0.04 3.93 3.85 2a3vA1 ALA 255 H -0.01 0.21 -0.83 -0.55 8.40 7.23 2a3vA1 ALA 255 HA -0.00 -0.02 0.31 -0.75 4.34 3.87 2a3vA1 ALA 255 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 2a3vA1 GLN 256 H -0.01 0.44 -0.12 -0.55 8.47 8.24 2a3vA1 GLN 256 HA -0.00 0.18 0.72 -0.75 4.36 4.50 2a3vA1 GLN 256 HB2 -0.00 0.01 0.20 -0.04 2.15 2.31 2a3vA1 GLN 256 HB3 -0.01 0.05 0.21 -0.04 2.02 2.24 2a3vA1 GLN 256 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.33 2a3vA1 GLN 256 HG3 -0.00 -0.04 -0.01 -0.04 2.39 2.30 2a3vA1 GLN 256 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.90 2a3vA1 GLN 256 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 2a3vA1 GLU 257 H -0.01 0.62 0.04 -0.55 8.60 8.71 2a3vA1 GLU 257 HA -0.00 -0.02 0.42 -0.75 4.29 3.93 2a3vA1 GLU 257 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 2a3vA1 GLU 257 HB3 -0.01 -0.05 0.21 -0.04 1.99 2.10 2a3vA1 GLU 257 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 2a3vA1 GLU 257 HG3 -0.01 0.12 0.03 -0.04 2.34 2.44 2a3vA1 ALA 258 H -0.00 0.33 -0.82 -0.55 8.40 7.36 2a3vA1 ALA 258 HA -0.00 0.02 0.45 -0.75 4.34 4.05 2a3vA1 ALA 258 HB3 -0.00 0.03 -0.15 -0.04 1.41 1.25 2a3vA1 GLY 259 H -0.00 0.44 0.23 -0.55 8.43 8.55 2a3vA1 GLY 259 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 2a3vA1 GLY 259 HA3 -0.00 0.06 0.88 -0.51 4.01 4.44 2a3vA1 ILE 260 H -0.00 0.07 0.10 -0.55 8.25 7.86 2a3vA1 ILE 260 HA -0.00 -0.10 0.37 -0.75 4.18 3.69 2a3vA1 ILE 260 HB -0.00 0.42 0.04 -0.04 1.89 2.30 2a3vA1 ILE 260 HG12 -0.00 0.10 -0.35 -0.04 1.49 1.19 2a3vA1 ILE 260 HG13 -0.01 0.01 -0.11 -0.04 1.21 1.06 2a3vA1 ILE 260 HG23 -0.01 -0.07 -0.09 -0.04 0.93 0.72 2a3vA1 ILE 260 HD13 -0.00 -0.03 0.02 -0.04 0.88 0.83 2a3vA1 GLU 261 H -0.00 0.12 -0.01 -0.55 8.60 8.17 2a3vA1 GLU 261 HA -0.00 0.15 0.77 -0.75 4.29 4.46 2a3vA1 GLU 261 HB2 -0.00 -0.02 0.15 -0.04 2.09 2.18 2a3vA1 GLU 261 HB3 -0.00 0.02 0.15 -0.04 1.99 2.11 2a3vA1 GLU 261 HG2 -0.00 -0.03 -0.18 -0.04 2.34 2.09 2a3vA1 GLU 261 HG3 -0.00 0.00 -0.00 -0.04 2.34 2.30 2a3vA1 LYS 262 H -0.00 0.27 -0.35 -0.55 8.42 7.78 2a3vA1 LYS 262 HA -0.01 0.23 0.71 -0.75 4.32 4.50 2a3vA1 LYS 262 HB2 -0.01 -0.02 -0.19 -0.04 1.87 1.61 2a3vA1 LYS 262 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 2a3vA1 LYS 262 HG2 -0.01 0.12 -0.14 -0.04 1.46 1.39 2a3vA1 LYS 262 HG3 -0.01 -0.19 -0.55 -0.04 1.46 0.67 2a3vA1 LYS 262 HD2 -0.00 -0.01 -0.10 -0.04 1.69 1.54 2a3vA1 LYS 262 HD3 -0.01 -0.05 -0.15 -0.04 1.68 1.44 2a3vA1 LYS 262 HE2 -0.02 -0.05 -0.11 -0.04 2.99 2.78 2a3vA1 LYS 262 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 2a3vA1 THR 263 H -0.00 0.10 0.03 -0.55 8.28 7.86 2a3vA1 THR 263 HA 0.01 0.04 0.35 -0.75 4.39 4.04 2a3vA1 THR 263 HB 0.00 0.23 0.24 -0.04 4.32 4.75 2a3vA1 THR 263 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.12 2a3vA1 VAL 264 H 0.01 0.20 0.07 -0.55 8.24 7.97 2a3vA1 VAL 264 HA 0.02 0.18 0.89 -0.75 4.13 4.46 2a3vA1 VAL 264 HB 0.00 -0.01 -0.14 -0.04 2.12 1.93 2a3vA1 VAL 264 HG13 0.00 0.00 0.03 -0.04 0.97 0.96 2a3vA1 VAL 264 HG23 0.02 -0.00 -0.28 -0.04 0.95 0.64 2a3vA1 THR 265 H 0.09 0.14 0.13 -0.55 8.28 8.09 2a3vA1 THR 265 HA 0.05 0.30 0.76 -0.75 4.39 4.74 2a3vA1 THR 265 HB 0.04 -0.16 0.16 -0.04 4.32 4.32 2a3vA1 THR 265 HG23 0.03 0.05 -0.20 -0.04 1.22 1.06 2a3vA1 CYS 266 H 0.06 0.19 0.14 -0.55 8.50 8.33 2a3vA1 CYS 266 HA 0.08 0.16 0.37 -0.75 4.58 4.43 2a3vA1 CYS 266 HB2 0.03 -0.07 0.19 -0.04 2.97 3.08 2a3vA1 CYS 266 HB3 0.05 0.04 0.01 -0.04 2.97 3.03 2a3vA1 HIS 267 H 0.21 0.11 -0.03 -0.55 8.41 8.16 2a3vA1 HIS 267 HA 0.09 0.14 0.44 -0.75 4.63 4.54 2a3vA1 HIS 267 HB2 0.14 0.09 0.14 -0.04 3.26 3.60 2a3vA1 HIS 267 HB3 0.08 -0.06 0.14 -0.04 3.20 3.32 2a3vA1 HIS 267 HD2 0.12 0.03 -0.00 -0.04 6.97 7.07 2a3vA1 HIS 267 HE1 0.01 0.06 -0.02 -0.04 7.75 7.76 2a3vA1 THR 268 H 0.25 0.24 -0.59 -0.55 8.28 7.63 2a3vA1 THR 268 HA -0.05 0.18 0.58 -0.75 4.39 4.35 2a3vA1 THR 268 HB -0.07 0.17 0.07 -0.04 4.32 4.46 2a3vA1 THR 268 HG23 -0.00 0.02 0.08 -0.04 1.22 1.27 2a3vA1 LEU 269 H 0.12 0.50 -0.14 -0.55 8.37 8.30 2a3vA1 LEU 269 HA 0.09 0.03 0.51 -0.75 4.35 4.23 2a3vA1 LEU 269 HB2 0.10 0.19 0.12 -0.04 1.64 2.01 2a3vA1 LEU 269 HB3 0.16 0.00 -0.20 -0.04 1.64 1.56 2a3vA1 LEU 269 HG 0.05 0.00 -0.10 -0.04 1.64 1.55 2a3vA1 LEU 269 HD13 0.06 0.00 -0.08 -0.04 0.93 0.87 2a3vA1 LEU 269 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 2a3vA1 ARG 270 H 0.14 0.14 -0.21 -0.55 8.46 7.98 2a3vA1 ARG 270 HA 0.09 0.19 0.52 -0.75 4.34 4.39 2a3vA1 ARG 270 HB2 0.07 0.05 0.04 -0.04 1.90 2.01 2a3vA1 ARG 270 HB3 0.12 0.07 0.16 -0.04 1.80 2.10 2a3vA1 ARG 270 HG2 0.03 -0.06 -0.13 -0.04 1.67 1.46 2a3vA1 ARG 270 HG3 -0.06 0.15 0.04 -0.04 1.67 1.77 2a3vA1 ARG 270 HD2 0.01 -0.07 -0.23 -0.04 3.22 2.89 2a3vA1 ARG 270 HD3 0.05 -0.12 -0.02 -0.04 3.22 3.08 2a3vA1 HIS 271 H 0.24 0.37 -0.12 -0.55 8.41 8.35 2a3vA1 HIS 271 HA 0.44 0.05 0.43 -0.75 4.63 4.79 2a3vA1 HIS 271 HB2 -0.04 0.06 0.21 -0.04 3.26 3.45 2a3vA1 HIS 271 HB3 -0.05 0.02 -0.08 -0.04 3.20 3.06 2a3vA1 HIS 271 HD2 -0.24 0.11 0.00 -0.04 6.97 6.81 2a3vA1 HIS 271 HE1 -0.71 0.05 0.05 -0.04 7.75 7.09 2a3vA1 SER 272 H 0.16 0.30 -0.46 -0.55 8.46 7.91 2a3vA1 SER 272 HA -0.12 0.05 0.42 -0.75 4.49 4.08 2a3vA1 SER 272 HB2 0.14 0.22 0.10 -0.04 3.95 4.36 2a3vA1 SER 272 HB3 -0.31 -0.07 -0.08 -0.04 3.93 3.43 2a3vA1 PHE 273 H 0.31 0.41 -0.21 -0.55 8.34 8.29 2a3vA1 PHE 273 HA -0.13 0.02 0.45 -0.75 4.62 4.21 2a3vA1 PHE 273 HB2 -0.08 0.12 0.26 -0.04 3.15 3.41 2a3vA1 PHE 273 HB3 -0.01 0.22 0.30 -0.04 3.06 3.52 2a3vA1 PHE 273 HD2 -0.19 0.21 -0.08 -0.04 7.28 7.18 2a3vA1 PHE 273 HE2 -0.12 0.09 -0.17 -0.04 7.38 7.14 2a3vA1 PHE 273 HZ -0.08 -0.06 -0.11 -0.04 7.32 7.02 2a3vA1 ALA 274 H 0.23 0.45 -0.16 -0.55 8.40 8.37 2a3vA1 ALA 274 HA -0.17 -0.00 0.35 -0.75 4.34 3.76 2a3vA1 ALA 274 HB3 0.10 0.03 0.08 -0.04 1.41 1.58 2a3vA1 THR 275 H 0.11 0.56 -0.13 -0.55 8.28 8.28 2a3vA1 THR 275 HA 0.11 0.08 0.50 -0.75 4.39 4.33 2a3vA1 THR 275 HB 0.03 -0.01 0.21 -0.04 4.32 4.50 2a3vA1 THR 275 HG23 0.16 -0.02 -0.12 -0.04 1.22 1.20 2a3vA1 HIS 276 H 0.02 0.93 -0.05 -0.55 8.41 8.77 2a3vA1 HIS 276 HA 0.03 -0.03 0.41 -0.75 4.63 4.29 2a3vA1 HIS 276 HB2 0.05 0.15 0.14 -0.04 3.26 3.56 2a3vA1 HIS 276 HB3 0.05 -0.08 -0.00 -0.04 3.20 3.13 2a3vA1 HIS 276 HD2 0.07 -0.01 -0.13 -0.04 6.97 6.86 2a3vA1 HIS 276 HE1 0.01 -0.10 -0.38 -0.04 7.75 7.24 2a3vA1 LEU 277 H -0.14 0.59 -0.16 -0.55 8.37 8.12 2a3vA1 LEU 277 HA -0.11 -0.01 0.38 -0.75 4.35 3.85 2a3vA1 LEU 277 HB2 -0.28 0.17 0.13 -0.04 1.64 1.62 2a3vA1 LEU 277 HB3 -0.18 -0.11 -0.07 -0.04 1.64 1.24 2a3vA1 LEU 277 HG -0.67 0.10 0.05 -0.04 1.64 1.08 2a3vA1 LEU 277 HD13 -0.70 -0.01 -0.07 -0.04 0.93 0.11 2a3vA1 LEU 277 HD23 -0.20 -0.03 0.01 -0.04 0.89 0.63 2a3vA1 LEU 278 H -0.02 0.50 -0.29 -0.55 8.37 8.02 2a3vA1 LEU 278 HA -0.01 0.05 0.45 -0.75 4.35 4.09 2a3vA1 LEU 278 HB2 0.05 0.22 0.24 -0.04 1.64 2.10 2a3vA1 LEU 278 HB3 0.03 -0.05 0.00 -0.04 1.64 1.58 2a3vA1 LEU 278 HG -0.00 0.04 0.03 -0.04 1.64 1.66 2a3vA1 LEU 278 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 2a3vA1 LEU 278 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 2a3vA1 GLU 279 H 0.05 0.57 -0.04 -0.55 8.60 8.63 2a3vA1 GLU 279 HA 0.02 0.04 0.40 -0.75 4.29 4.00 2a3vA1 GLU 279 HB2 0.03 0.04 0.09 -0.04 2.09 2.22 2a3vA1 GLU 279 HB3 0.01 -0.08 0.12 -0.04 1.99 2.00 2a3vA1 GLU 279 HG2 0.05 -0.03 0.04 -0.04 2.34 2.35 2a3vA1 GLU 279 HG3 0.10 0.44 0.09 -0.04 2.34 2.93 2a3vA1 VAL 280 H -0.01 0.31 -0.58 -0.55 8.24 7.42 2a3vA1 VAL 280 HA -0.01 0.10 0.71 -0.75 4.13 4.17 2a3vA1 VAL 280 HB -0.03 0.06 0.09 -0.04 2.12 2.20 2a3vA1 VAL 280 HG13 -0.02 -0.03 0.08 -0.04 0.97 0.96 2a3vA1 VAL 280 HG23 -0.02 0.07 -0.01 -0.04 0.95 0.96 2a3vA1 GLY 281 H -0.01 0.47 -0.21 -0.55 8.43 8.14 2a3vA1 GLY 281 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 2a3vA1 GLY 281 HA3 -0.01 0.13 0.89 -0.51 4.01 4.51 2a3vA1 ALA 282 H -0.03 0.38 0.09 -0.55 8.40 8.29 2a3vA1 ALA 282 HA -0.03 -0.03 0.39 -0.75 4.34 3.92 2a3vA1 ALA 282 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.25 2a3vA1 ASP 283 H -0.02 0.05 0.18 -0.55 8.40 8.06 2a3vA1 ASP 283 HA -0.01 0.22 0.55 -0.75 4.63 4.65 2a3vA1 ASP 283 HB2 -0.01 0.13 0.16 -0.04 2.71 2.94 2a3vA1 ASP 283 HB3 -0.02 -0.18 0.07 -0.04 2.70 2.53 2a3vA1 ILE 284 H 0.00 0.22 0.17 -0.55 8.25 8.09 2a3vA1 ILE 284 HA -0.00 0.19 0.31 -0.75 4.18 3.92 2a3vA1 ILE 284 HB 0.01 -0.05 -0.04 -0.04 1.89 1.77 2a3vA1 ILE 284 HG12 0.01 -0.11 0.18 -0.04 1.49 1.53 2a3vA1 ILE 284 HG13 0.02 0.02 0.04 -0.04 1.21 1.25 2a3vA1 ILE 284 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 2a3vA1 ILE 284 HD13 0.02 0.06 0.05 -0.04 0.88 0.96 2a3vA1 ARG 285 H -0.00 0.14 -0.10 -0.55 8.46 7.94 2a3vA1 ARG 285 HA -0.01 0.04 0.34 -0.75 4.34 3.96 2a3vA1 ARG 285 HB2 -0.01 0.07 0.03 -0.04 1.90 1.95 2a3vA1 ARG 285 HB3 -0.00 -0.00 0.08 -0.04 1.80 1.83 2a3vA1 ARG 285 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.57 2a3vA1 ARG 285 HG3 -0.01 0.05 -0.12 -0.04 1.67 1.55 2a3vA1 ARG 285 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.19 2a3vA1 ARG 285 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 2a3vA1 THR 286 H -0.02 0.14 -0.62 -0.55 8.28 7.23 2a3vA1 THR 286 HA -0.03 0.08 0.44 -0.75 4.39 4.12 2a3vA1 THR 286 HB -0.04 0.28 0.13 -0.04 4.32 4.65 2a3vA1 THR 286 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 2a3vA1 VAL 287 H -0.04 0.43 -0.09 -0.55 8.24 7.98 2a3vA1 VAL 287 HA -0.08 0.06 0.41 -0.75 4.13 3.77 2a3vA1 VAL 287 HB -0.05 0.06 0.09 -0.04 2.12 2.18 2a3vA1 VAL 287 HG13 -0.11 0.01 -0.05 -0.04 0.97 0.77 2a3vA1 VAL 287 HG23 -0.07 0.07 -0.09 -0.04 0.95 0.81 2a3vA1 GLN 288 H -0.04 0.61 -0.13 -0.55 8.47 8.36 2a3vA1 GLN 288 HA -0.11 -0.03 0.37 -0.75 4.36 3.84 2a3vA1 GLN 288 HB2 0.02 -0.07 -0.00 -0.04 2.15 2.05 2a3vA1 GLN 288 HB3 -0.02 0.13 0.13 -0.04 2.02 2.23 2a3vA1 GLN 288 HG2 -0.00 0.17 -0.41 -0.04 2.40 2.13 2a3vA1 GLN 288 HG3 0.08 -0.14 -0.28 -0.04 2.39 2.00 2a3vA1 GLN 288 HE21 0.01 -0.04 -0.17 -0.04 6.97 6.72 2a3vA1 GLN 288 HE22 0.02 0.27 -0.55 -0.04 7.69 7.39 2a3vA1 GLU 289 H -0.05 0.49 -0.23 -0.55 8.60 8.27 2a3vA1 GLU 289 HA -0.06 0.04 0.38 -0.75 4.29 3.90 2a3vA1 GLU 289 HB2 -0.04 0.10 0.13 -0.04 2.09 2.23 2a3vA1 GLU 289 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.94 2a3vA1 GLU 289 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 2a3vA1 GLU 289 HG3 -0.03 0.16 0.14 -0.04 2.34 2.56 2a3vA1 GLN 290 H -0.04 0.33 -0.27 -0.55 8.47 7.94 2a3vA1 GLN 290 HA -0.02 0.05 0.39 -0.75 4.36 4.02 2a3vA1 GLN 290 HB2 0.12 0.08 0.12 -0.04 2.15 2.42 2a3vA1 GLN 290 HB3 0.27 -0.02 -0.01 -0.04 2.02 2.22 2a3vA1 GLN 290 HG2 0.01 0.18 0.10 -0.04 2.40 2.64 2a3vA1 GLN 290 HG3 0.06 -0.05 0.00 -0.04 2.39 2.36 2a3vA1 GLN 290 HE21 0.00 -0.03 0.04 -0.04 6.97 6.94 2a3vA1 GLN 290 HE22 -0.01 0.01 0.01 -0.04 7.69 7.67 2a3vA1 LEU 291 H -0.16 0.42 -0.20 -0.55 8.37 7.88 2a3vA1 LEU 291 HA -0.19 0.16 0.57 -0.75 4.35 4.14 2a3vA1 LEU 291 HB2 -0.79 -0.06 0.08 -0.04 1.64 0.83 2a3vA1 LEU 291 HB3 -0.63 -0.09 0.01 -0.04 1.64 0.89 2a3vA1 LEU 291 HG -0.15 0.15 0.01 -0.04 1.64 1.62 2a3vA1 LEU 291 HD13 -0.61 -0.04 -0.07 -0.04 0.93 0.17 2a3vA1 LEU 291 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 2a3vA1 GLY 292 H -0.18 0.47 -0.15 -0.55 8.43 8.02 2a3vA1 GLY 292 HA2 -0.08 0.06 0.19 -0.51 4.01 3.66 2a3vA1 GLY 292 HA3 -0.09 0.10 0.70 -0.51 4.01 4.22 2a3vA1 HIS 293 H -0.25 0.26 0.01 -0.55 8.41 7.89 2a3vA1 HIS 293 HA -0.04 0.06 0.46 -0.75 4.63 4.36 2a3vA1 HIS 293 HB2 -0.06 -0.03 -0.01 -0.04 3.26 3.12 2a3vA1 HIS 293 HB3 -0.04 -0.10 -0.04 -0.04 3.20 2.98 2a3vA1 HIS 293 HD2 -0.05 0.05 -0.22 -0.04 6.97 6.71 2a3vA1 HIS 293 HE1 -0.63 0.07 -0.13 -0.04 7.75 7.01 2a3vA1 THR 294 H 0.06 0.11 0.15 -0.55 8.28 8.05 2a3vA1 THR 294 HA 0.01 0.21 0.46 -0.75 4.39 4.33 2a3vA1 THR 294 HB 0.00 0.00 0.09 -0.04 4.32 4.38 2a3vA1 THR 294 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 2a3vA1 ASP 295 H 0.03 0.10 -0.17 -0.55 8.40 7.81 2a3vA1 ASP 295 HA 0.01 0.23 0.83 -0.75 4.63 4.94 2a3vA1 ASP 295 HB2 -0.00 0.14 -0.19 -0.04 2.71 2.61 2a3vA1 ASP 295 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 2a3vA1 VAL 296 H 0.01 0.26 0.08 -0.55 8.24 8.05 2a3vA1 VAL 296 HA 0.03 0.09 0.31 -0.75 4.13 3.81 2a3vA1 VAL 296 HB 0.01 0.04 -0.04 -0.04 2.12 2.09 2a3vA1 VAL 296 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 2a3vA1 VAL 296 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 2a3vA1 LYS 297 H 0.00 0.12 -0.25 -0.55 8.42 7.74 2a3vA1 LYS 297 HA 0.00 0.07 0.29 -0.75 4.32 3.93 2a3vA1 LYS 297 HB2 -0.01 0.00 -0.06 -0.04 1.87 1.76 2a3vA1 LYS 297 HB3 -0.01 0.07 0.01 -0.04 1.79 1.81 2a3vA1 LYS 297 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 2a3vA1 LYS 297 HG3 0.00 -0.08 0.02 -0.04 1.46 1.37 2a3vA1 LYS 297 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 2a3vA1 LYS 297 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.66 2a3vA1 LYS 297 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 2a3vA1 LYS 297 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2a3vA1 THR 298 H -0.04 0.41 -0.54 -0.55 8.28 7.55 2a3vA1 THR 298 HA -0.09 0.11 0.51 -0.75 4.39 4.16 2a3vA1 THR 298 HB -0.28 0.07 0.08 -0.04 4.32 4.15 2a3vA1 THR 298 HG23 -0.57 0.01 -0.13 -0.04 1.22 0.49 2a3vA1 THR 299 H 0.01 0.20 -0.03 -0.55 8.28 7.90 2a3vA1 THR 299 HA 0.13 0.10 0.30 -0.75 4.39 4.17 2a3vA1 THR 299 HB 0.07 0.02 0.01 -0.04 4.32 4.37 2a3vA1 THR 299 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 2a3vA1 GLN 300 H 0.03 0.41 -0.34 -0.55 8.47 8.02 2a3vA1 GLN 300 HA 0.08 0.05 0.33 -0.75 4.36 4.06 2a3vA1 GLN 300 HB2 0.01 0.14 0.00 -0.04 2.15 2.26 2a3vA1 GLN 300 HB3 0.04 0.00 0.01 -0.04 2.02 2.03 2a3vA1 GLN 300 HG2 0.04 0.01 -0.04 -0.04 2.40 2.36 2a3vA1 GLN 300 HG3 0.03 0.05 -0.16 -0.04 2.39 2.27 2a3vA1 GLN 300 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 2a3vA1 GLN 300 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.60 2a3vA1 ILE 301 H 0.03 0.38 -0.70 -0.55 8.25 7.42 2a3vA1 ILE 301 HA -0.19 0.04 0.54 -0.75 4.18 3.81 2a3vA1 ILE 301 HB 0.02 0.19 0.16 -0.04 1.89 2.23 2a3vA1 ILE 301 HG12 -0.11 -0.05 -0.02 -0.04 1.49 1.28 2a3vA1 ILE 301 HG13 -0.04 0.14 0.05 -0.04 1.21 1.31 2a3vA1 ILE 301 HG23 -0.07 -0.03 0.13 -0.04 0.93 0.92 2a3vA1 ILE 301 HD13 -0.04 -0.03 0.04 -0.04 0.88 0.80 2a3vA1 TYR 302 H 0.15 0.20 -1.01 -0.55 8.29 7.08 2a3vA1 TYR 302 HA 0.10 0.06 0.58 -0.75 4.56 4.54 2a3vA1 TYR 302 HB2 0.07 0.24 -0.03 -0.04 3.06 3.30 2a3vA1 TYR 302 HB3 0.06 -0.04 0.09 -0.04 2.98 3.05 2a3vA1 TYR 302 HD2 0.03 0.05 -0.07 -0.04 7.15 7.12 2a3vA1 TYR 302 HE2 -0.18 -0.05 -0.01 -0.04 6.85 6.56 2a3vA1 THR 303 H 0.15 0.24 0.01 -0.55 8.28 8.12 2a3vA1 THR 303 HA 0.14 0.23 0.82 -0.75 4.39 4.83 2a3vA1 THR 303 HB 0.13 -0.03 -0.04 -0.04 4.32 4.34 2a3vA1 THR 303 HG23 0.21 0.17 0.10 -0.04 1.22 1.65 2a3vA1 HIS 304 H 0.18 0.03 -0.21 -0.55 8.41 7.87 2a3vA1 HIS 304 HA 0.01 0.27 0.75 -0.75 4.63 4.90 2a3vA1 HIS 304 HB2 -0.00 -0.01 0.01 -0.04 3.26 3.22 2a3vA1 HIS 304 HB3 -0.01 0.02 0.05 -0.04 3.20 3.21 2a3vA1 HIS 304 HD2 0.00 -0.02 -0.00 -0.04 6.97 6.91 2a3vA1 HIS 304 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 2a3vA1 SER 311 HA -0.01 -0.06 0.20 -0.75 4.49 3.87 2a3vA1 SER 311 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 2a3vA1 SER 311 HB3 -0.01 -0.08 0.08 -0.04 3.93 3.88 2a3vA1 GLY 312 H -0.00 0.10 0.07 -0.55 8.43 8.05 2a3vA1 GLY 312 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 2a3vA1 GLY 312 HA3 -0.00 0.14 0.45 -0.51 4.01 4.09 2a3vA1 VAL 313 H -0.00 0.07 -0.63 -0.55 8.24 7.12 2a3vA1 VAL 313 HA -0.00 0.17 0.83 -0.75 4.13 4.37 2a3vA1 VAL 313 HB -0.00 -0.05 0.05 -0.04 2.12 2.07 2a3vA1 VAL 313 HG13 -0.00 0.00 -0.19 -0.04 0.97 0.74 2a3vA1 VAL 313 HG23 -0.00 0.07 -0.10 -0.04 0.95 0.88 2a3vA1 LEU 314 H -0.00 0.21 0.09 -0.55 8.37 8.12 2a3vA1 LEU 314 HA -0.00 0.00 0.44 -0.75 4.35 4.03 2a3vA1 LEU 314 HB2 -0.00 0.02 0.05 -0.04 1.64 1.67 2a3vA1 LEU 314 HB3 -0.00 0.01 0.10 -0.04 1.64 1.70 2a3vA1 LEU 314 HG -0.00 0.12 -0.25 -0.04 1.64 1.47 2a3vA1 LEU 314 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 2a3vA1 LEU 314 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 2a3vA1 SER 315 H -0.00 0.09 0.19 -0.55 8.46 8.20 2a3vA1 SER 315 HA -0.00 0.17 0.40 -0.75 4.49 4.30 2a3vA1 SER 315 HB2 -0.00 0.11 0.16 -0.04 3.95 4.18 2a3vA1 SER 315 HB3 -0.00 -0.02 0.18 -0.04 3.93 4.05 2a3vA1 PRO 316 HA -0.00 0.12 0.44 -0.51 4.44 4.49 2a3vA1 PRO 316 HB2 -0.00 -0.00 0.02 -0.04 2.28 2.26 2a3vA1 PRO 316 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 2a3vA1 PRO 316 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 2a3vA1 PRO 316 HG3 -0.00 0.11 0.08 -0.04 2.03 2.17 2a3vA1 PRO 316 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 2a3vA1 PRO 316 HD3 -0.00 0.25 0.20 -0.04 3.65 4.05 2a3vA1 LEU 317 H -0.00 0.09 -0.31 -0.55 8.37 7.60 2a3vA1 LEU 317 HA -0.00 0.11 0.42 -0.75 4.35 4.13 2a3vA1 LEU 317 HB2 -0.00 0.01 0.07 -0.04 1.64 1.68 2a3vA1 LEU 317 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 2a3vA1 LEU 317 HG -0.00 0.03 -0.15 -0.04 1.64 1.47 2a3vA1 LEU 317 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 2a3vA1 LEU 317 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2a3vA1 SER 318 H -0.00 0.21 -0.31 -0.55 8.46 7.81 2a3vA1 SER 318 HA -0.00 0.06 0.38 -0.75 4.49 4.18 2a3vA1 SER 318 HB2 -0.00 0.17 0.02 -0.04 3.95 4.10 2a3vA1 SER 318 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.93 2a3vA1 ARG 319 H -0.00 0.22 -0.44 -0.55 8.46 7.69 2a3vA1 ARG 319 HA -0.00 0.12 0.61 -0.75 4.34 4.32 2a3vA1 ARG 319 HB2 -0.00 0.08 0.03 -0.04 1.90 1.96 2a3vA1 ARG 319 HB3 -0.00 -0.02 0.06 -0.04 1.80 1.80 2a3vA1 ARG 319 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.59 2a3vA1 ARG 319 HG3 -0.00 -0.02 -0.11 -0.04 1.67 1.50 2a3vA1 ARG 319 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 2a3vA1 ARG 319 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2a3vA1 LEU 320 H -0.00 0.28 -0.42 -0.55 8.37 7.68 2a3vA1 LEU 320 HA -0.00 0.01 0.17 -0.75 4.35 3.78 2a3vA1 LEU 320 HB2 -0.00 0.30 0.13 -0.04 1.64 2.02 2a3vA1 LEU 320 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.61 2a3vA1 LEU 320 HG -0.00 0.03 0.04 -0.04 1.64 1.67 2a3vA1 LEU 320 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 2a3vA1 LEU 320 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85