============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 37 1.000 29.003 97.204 128.801 -99.200 -91.000 TYR 52 0.840 26.767 102.226 129.041 -99.200 -91.000 PHE 57 1.000 18.286 104.272 128.966 -99.200 -91.000 PHE 65 1.000 21.326 119.471 128.907 -99.200 -91.000 PHE 72 1.000 19.080 94.531 121.572 -99.200 -91.000 PHE 77 1.000 9.551 94.066 125.968 -99.200 -91.000 HIS 91 0.900 7.801 106.213 131.050 -99.200 -91.000 TYR 130 0.840 9.283 95.564 120.143 -99.200 -91.000 TYR 131 0.840 1.087 102.618 121.420 -99.200 -91.000 PHE 137 1.000 12.204 107.106 119.445 -99.200 -91.000 TRP 140 1.040 14.759 98.972 108.480 -99.200 -91.000 TRP6 140 1.020 13.359 97.094 108.744 -99.200 -91.000 HIS 159 0.900 16.624 100.775 92.263 -99.200 -91.000 TRP 163 1.040 9.479 97.944 98.216 -99.200 -91.000 TRP6 163 1.020 8.064 99.501 97.126 -99.200 -91.000 TYR 168 0.840 11.354 101.424 109.883 -99.200 -91.000 HIS 191 0.900 33.241 108.927 100.790 -99.200 -91.000 PHE 208 1.000 12.669 112.306 102.701 -99.200 -91.000 TYR 232 0.840 35.424 106.671 108.421 -99.200 -91.000 PHE 245 1.000 27.147 125.534 100.532 -99.200 -91.000 PHE 264 1.000 22.152 116.310 110.245 -99.200 -91.000 HIS 287 0.900 19.170 125.035 108.637 -99.200 -91.000 TRP 289 1.040 13.507 119.881 106.426 -99.200 -91.000 TRP6 289 1.020 15.568 120.902 105.915 -99.200 -91.000 PHE 293 1.000 21.526 115.501 120.344 -99.200 -91.000 TYR 295 0.840 25.334 113.308 117.129 -99.200 -91.000 TRP 307 1.040 30.040 102.764 134.953 -99.200 -91.000 TRP6 307 1.020 29.201 100.940 133.703 -99.200 -91.000 TYR 333 0.840 18.522 126.207 121.430 -99.200 -91.000 TYR 336 0.840 30.150 122.387 121.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5cB1 LEU 13 HA -0.04 -0.00 0.23 -0.75 4.35 3.78 1a5cB1 LEU 13 HB2 -0.05 0.04 0.05 -0.04 1.64 1.65 1a5cB1 LEU 13 HB3 -0.04 -0.07 0.02 -0.04 1.64 1.51 1a5cB1 LEU 13 HG -0.05 -0.04 -0.14 -0.04 1.64 1.37 1a5cB1 LEU 13 HD13 -0.06 0.06 -0.01 -0.04 0.93 0.87 1a5cB1 LEU 13 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.75 1a5cB1 PRO 14 HA -0.02 0.02 0.51 -0.51 4.44 4.44 1a5cB1 PRO 14 HB2 -0.03 -0.17 0.18 -0.04 2.28 2.21 1a5cB1 PRO 14 HB3 -0.02 -0.00 0.16 -0.04 2.02 2.12 1a5cB1 PRO 14 HG2 -0.03 0.08 0.15 -0.04 2.03 2.18 1a5cB1 PRO 14 HG3 -0.03 0.05 0.13 -0.04 2.03 2.14 1a5cB1 PRO 14 HD2 -0.05 0.15 0.22 -0.04 3.68 3.97 1a5cB1 PRO 14 HD3 -0.04 0.19 0.21 -0.04 3.65 3.96 1a5cB1 ALA 15 H -0.02 0.15 0.23 -0.55 8.40 8.22 1a5cB1 ALA 15 HA -0.02 0.15 0.40 -0.75 4.34 4.12 1a5cB1 ALA 15 HB3 -0.01 0.02 0.13 -0.04 1.41 1.50 1a5cB1 ASP 16 H -0.02 0.02 -0.28 -0.55 8.40 7.57 1a5cB1 ASP 16 HA -0.01 0.12 0.49 -0.75 4.63 4.47 1a5cB1 ASP 16 HB2 -0.01 0.08 0.00 -0.04 2.71 2.74 1a5cB1 ASP 16 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1a5cB1 VAL 17 H -0.03 0.07 -0.05 -0.55 8.24 7.67 1a5cB1 VAL 17 HA -0.04 0.06 0.41 -0.75 4.13 3.79 1a5cB1 VAL 17 HB -0.07 -0.04 0.15 -0.04 2.12 2.12 1a5cB1 VAL 17 HG13 -0.05 -0.01 0.11 -0.04 0.97 0.98 1a5cB1 VAL 17 HG23 -0.09 0.04 -0.00 -0.04 0.95 0.86 1a5cB1 ALA 18 H -0.03 0.66 -0.24 -0.55 8.40 8.24 1a5cB1 ALA 18 HA -0.04 0.05 0.28 -0.75 4.34 3.88 1a5cB1 ALA 18 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 1a5cB1 GLU 19 H -0.02 0.48 -0.19 -0.55 8.60 8.32 1a5cB1 GLU 19 HA -0.01 -0.01 0.36 -0.75 4.29 3.87 1a5cB1 GLU 19 HB2 -0.01 0.21 0.28 -0.04 2.09 2.53 1a5cB1 GLU 19 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1a5cB1 GLU 19 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 1a5cB1 GLU 19 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1a5cB1 GLU 20 H -0.01 0.50 -0.18 -0.55 8.60 8.36 1a5cB1 GLU 20 HA 0.00 -0.04 0.38 -0.75 4.29 3.88 1a5cB1 GLU 20 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 1a5cB1 GLU 20 HB3 -0.02 0.11 0.20 -0.04 1.99 2.24 1a5cB1 GLU 20 HG2 0.03 0.04 -0.07 -0.04 2.34 2.30 1a5cB1 GLU 20 HG3 0.04 -0.07 0.05 -0.04 2.34 2.32 1a5cB1 LEU 21 H -0.03 0.72 0.00 -0.55 8.37 8.52 1a5cB1 LEU 21 HA -0.01 0.00 0.31 -0.75 4.35 3.90 1a5cB1 LEU 21 HB2 -0.03 0.06 0.18 -0.04 1.64 1.81 1a5cB1 LEU 21 HB3 -0.04 0.08 0.09 -0.04 1.64 1.73 1a5cB1 LEU 21 HG -0.05 0.10 0.05 -0.04 1.64 1.70 1a5cB1 LEU 21 HD13 -0.06 0.04 -0.05 -0.04 0.93 0.81 1a5cB1 LEU 21 HD23 -0.05 0.01 -0.32 -0.04 0.89 0.49 1a5cB1 ALA 22 H -0.02 0.60 -0.17 -0.55 8.40 8.27 1a5cB1 ALA 22 HA -0.02 0.34 0.38 -0.75 4.34 4.29 1a5cB1 ALA 22 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1a5cB1 THR 23 H -0.01 0.60 -0.10 -0.55 8.28 8.23 1a5cB1 THR 23 HA -0.01 -0.03 0.39 -0.75 4.39 3.99 1a5cB1 THR 23 HB 0.00 0.13 0.27 -0.04 4.32 4.69 1a5cB1 THR 23 HG23 -0.00 -0.04 -0.08 -0.04 1.22 1.06 1a5cB1 THR 24 H 0.00 0.68 0.10 -0.55 8.28 8.51 1a5cB1 THR 24 HA -0.01 -0.03 0.38 -0.75 4.39 3.98 1a5cB1 THR 24 HB 0.04 -0.05 -0.08 -0.04 4.32 4.18 1a5cB1 THR 24 HG23 0.05 -0.01 0.02 -0.04 1.22 1.23 1a5cB1 ALA 25 H -0.02 0.65 -0.28 -0.55 8.40 8.21 1a5cB1 ALA 25 HA -0.08 -0.06 0.35 -0.75 4.34 3.80 1a5cB1 ALA 25 HB3 -0.04 0.06 0.05 -0.04 1.41 1.45 1a5cB1 GLN 26 H -0.03 0.56 -0.09 -0.55 8.47 8.36 1a5cB1 GLN 26 HA -0.04 0.05 0.41 -0.75 4.36 4.03 1a5cB1 GLN 26 HB2 -0.02 0.13 0.22 -0.04 2.15 2.44 1a5cB1 GLN 26 HB3 -0.02 -0.11 0.04 -0.04 2.02 1.89 1a5cB1 GLN 26 HG2 -0.01 -0.05 0.06 -0.04 2.40 2.36 1a5cB1 GLN 26 HG3 -0.02 0.04 0.06 -0.04 2.39 2.44 1a5cB1 GLN 26 HE21 -0.01 -0.14 0.03 -0.04 6.97 6.81 1a5cB1 GLN 26 HE22 -0.00 0.10 0.11 -0.04 7.69 7.85 1a5cB1 LYS 27 H -0.04 0.48 -0.13 -0.55 8.42 8.18 1a5cB1 LYS 27 HA -0.03 -0.00 0.40 -0.75 4.32 3.93 1a5cB1 LYS 27 HB2 -0.02 0.07 0.07 -0.04 1.87 1.95 1a5cB1 LYS 27 HB3 -0.03 0.05 0.08 -0.04 1.79 1.85 1a5cB1 LYS 27 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 1a5cB1 LYS 27 HG3 -0.02 -0.05 0.07 -0.04 1.46 1.42 1a5cB1 LYS 27 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1a5cB1 LYS 27 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.56 1a5cB1 LYS 27 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.88 1a5cB1 LYS 27 HE3 0.00 0.04 -0.04 -0.04 2.99 2.96 1a5cB1 LEU 28 H -0.09 0.51 -0.36 -0.55 8.37 7.89 1a5cB1 LEU 28 HA -0.15 -0.03 0.19 -0.75 4.35 3.61 1a5cB1 LEU 28 HB2 -0.18 0.47 0.14 -0.04 1.64 2.03 1a5cB1 LEU 28 HB3 -0.24 0.03 -0.16 -0.04 1.64 1.23 1a5cB1 LEU 28 HG -0.57 -0.12 -0.11 -0.04 1.64 0.80 1a5cB1 LEU 28 HD13 -0.26 -0.02 -0.17 -0.04 0.93 0.44 1a5cB1 LEU 28 HD23 -0.79 -0.02 -0.19 -0.04 0.89 -0.15 1a5cB1 VAL 29 H -0.10 0.30 -0.83 -0.55 8.24 7.06 1a5cB1 VAL 29 HA -0.17 0.17 0.64 -0.75 4.13 4.02 1a5cB1 VAL 29 HB -0.11 -0.10 0.09 -0.04 2.12 1.96 1a5cB1 VAL 29 HG13 -0.18 -0.04 -0.33 -0.04 0.97 0.39 1a5cB1 VAL 29 HG23 -0.07 0.07 -0.14 -0.04 0.95 0.76 1a5cB1 GLN 30 H -0.08 0.32 -0.13 -0.55 8.47 8.04 1a5cB1 GLN 30 HA -0.04 0.05 0.47 -0.75 4.36 4.09 1a5cB1 GLN 30 HB2 -0.01 -0.13 0.14 -0.04 2.15 2.11 1a5cB1 GLN 30 HB3 -0.03 0.07 0.19 -0.04 2.02 2.21 1a5cB1 GLN 30 HG2 -0.03 0.10 0.04 -0.04 2.40 2.46 1a5cB1 GLN 30 HG3 -0.00 0.03 -0.25 -0.04 2.39 2.13 1a5cB1 GLN 30 HE21 -0.01 -0.08 0.03 -0.04 6.97 6.87 1a5cB1 GLN 30 HE22 -0.02 0.13 0.06 -0.04 7.69 7.81 1a5cB1 ALA 31 H -0.02 0.05 0.17 -0.55 8.40 8.05 1a5cB1 ALA 31 HA -0.13 0.02 0.41 -0.75 4.34 3.89 1a5cB1 ALA 31 HB3 0.00 -0.01 0.12 -0.04 1.41 1.49 1a5cB1 GLY 32 H -0.25 0.12 0.16 -0.55 8.43 7.91 1a5cB1 GLY 32 HA2 0.15 0.02 0.42 -0.51 4.01 4.08 1a5cB1 GLY 32 HA3 0.35 0.06 0.51 -0.51 4.01 4.41 1a5cB1 LYS 33 H -0.01 0.60 -0.32 -0.55 8.42 8.13 1a5cB1 LYS 33 HA 0.10 0.22 0.85 -0.75 4.32 4.73 1a5cB1 LYS 33 HB2 -0.05 0.02 -0.14 -0.04 1.87 1.66 1a5cB1 LYS 33 HB3 -0.03 -0.13 -0.28 -0.04 1.79 1.31 1a5cB1 LYS 33 HG2 0.10 0.23 -0.40 -0.04 1.46 1.35 1a5cB1 LYS 33 HG3 0.06 0.05 -0.29 -0.04 1.46 1.24 1a5cB1 LYS 33 HD2 -0.01 -0.07 -0.12 -0.04 1.69 1.46 1a5cB1 LYS 33 HD3 0.00 0.09 -0.34 -0.04 1.68 1.38 1a5cB1 LYS 33 HE2 0.02 0.03 0.02 -0.04 2.99 3.03 1a5cB1 LYS 33 HE3 0.03 -0.10 -0.05 -0.04 2.99 2.83 1a5cB1 GLY 34 H -0.20 0.43 0.23 -0.55 8.43 8.35 1a5cB1 GLY 34 HA2 -0.82 0.22 0.88 -0.51 4.01 3.79 1a5cB1 GLY 34 HA3 -2.90 -0.13 0.38 -0.51 4.01 0.85 1a5cB1 ILE 35 H -0.58 0.66 0.34 -0.55 8.25 8.12 1a5cB1 ILE 35 HA -0.09 0.21 1.15 -0.75 4.18 4.69 1a5cB1 ILE 35 HB -0.11 -0.08 0.17 -0.04 1.89 1.83 1a5cB1 ILE 35 HG12 -0.26 -0.01 -0.08 -0.04 1.49 1.09 1a5cB1 ILE 35 HG13 -0.30 0.07 -0.16 -0.04 1.21 0.79 1a5cB1 ILE 35 HG23 0.06 -0.02 -0.35 -0.04 0.93 0.57 1a5cB1 ILE 35 HD13 -0.39 -0.00 -0.15 -0.04 0.88 0.30 1a5cB1 LEU 36 H 0.07 0.74 0.38 -0.55 8.37 9.02 1a5cB1 LEU 36 HA 0.20 0.14 0.76 -0.75 4.35 4.69 1a5cB1 LEU 36 HB2 0.16 0.04 -0.04 -0.04 1.64 1.76 1a5cB1 LEU 36 HB3 0.09 0.06 0.10 -0.04 1.64 1.86 1a5cB1 LEU 36 HG 0.16 -0.10 -0.56 -0.04 1.64 1.10 1a5cB1 LEU 36 HD13 0.13 -0.01 -0.13 -0.04 0.93 0.88 1a5cB1 LEU 36 HD23 0.21 0.01 -0.18 -0.04 0.89 0.89 1a5cB1 ALA 37 H 0.16 0.73 0.31 -0.55 8.40 9.05 1a5cB1 ALA 37 HA 0.12 0.06 0.77 -0.75 4.34 4.53 1a5cB1 ALA 37 HB3 0.12 -0.03 -0.06 -0.04 1.41 1.40 1a5cB1 ALA 38 H 0.10 0.75 0.13 -0.55 8.40 8.84 1a5cB1 ALA 38 HA 0.06 0.04 0.74 -0.75 4.34 4.43 1a5cB1 ALA 38 HB3 0.20 0.03 -0.01 -0.04 1.41 1.59 1a5cB1 ASP 39 H 0.08 0.08 -0.22 -0.55 8.40 7.78 1a5cB1 ASP 39 HA 0.16 0.07 0.43 -0.75 4.63 4.53 1a5cB1 ASP 39 HB2 0.13 -0.02 -0.15 -0.04 2.71 2.63 1a5cB1 ASP 39 HB3 0.06 0.11 -0.66 -0.04 2.70 2.17 1a5cB1 GLU 40 H -0.01 0.10 -0.46 -0.55 8.60 7.69 1a5cB1 GLU 40 HA -0.10 -0.03 0.30 -0.75 4.29 3.70 1a5cB1 GLU 40 HB2 -0.10 0.06 -0.03 -0.04 2.09 1.98 1a5cB1 GLU 40 HB3 -0.17 -0.05 -0.13 -0.04 1.99 1.60 1a5cB1 GLU 40 HG2 -0.05 -0.00 -0.13 -0.04 2.34 2.12 1a5cB1 GLU 40 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 1a5cB1 SER 41 H -0.25 0.07 0.20 -0.55 8.46 7.93 1a5cB1 SER 41 HA -2.11 0.17 0.55 -0.75 4.49 2.34 1a5cB1 SER 41 HB2 -0.14 0.01 0.15 -0.04 3.95 3.92 1a5cB1 SER 41 HB3 -0.04 0.18 0.17 -0.04 3.93 4.20 1a5cB1 THR 42 H -0.44 0.21 0.17 -0.55 8.28 7.67 1a5cB1 THR 42 HA -0.20 0.10 0.24 -0.75 4.39 3.78 1a5cB1 THR 42 HB -0.04 0.02 0.03 -0.04 4.32 4.29 1a5cB1 THR 42 HG23 -0.02 0.02 0.03 -0.04 1.22 1.21 1a5cB1 GLN 43 H -0.12 0.00 -0.41 -0.55 8.47 7.40 1a5cB1 GLN 43 HA -0.06 0.17 0.50 -0.75 4.36 4.22 1a5cB1 GLN 43 HB2 -0.05 -0.05 0.07 -0.04 2.15 2.07 1a5cB1 GLN 43 HB3 -0.04 0.07 0.03 -0.04 2.02 2.04 1a5cB1 GLN 43 HG2 -0.02 0.09 0.01 -0.04 2.40 2.44 1a5cB1 GLN 43 HG3 -0.02 0.04 -0.03 -0.04 2.39 2.33 1a5cB1 GLN 43 HE21 0.04 0.00 0.05 -0.04 6.97 7.02 1a5cB1 GLN 43 HE22 0.00 0.08 -0.01 -0.04 7.69 7.72 1a5cB1 THR 44 H -0.12 0.04 -0.03 -0.55 8.28 7.62 1a5cB1 THR 44 HA -0.07 0.09 0.39 -0.75 4.39 4.05 1a5cB1 THR 44 HB -0.07 0.03 -0.01 -0.04 4.32 4.23 1a5cB1 THR 44 HG23 -0.05 0.02 0.04 -0.04 1.22 1.19 1a5cB1 ILE 45 H -0.21 0.68 -0.24 -0.55 8.25 7.93 1a5cB1 ILE 45 HA -0.21 0.00 0.30 -0.75 4.18 3.52 1a5cB1 ILE 45 HB -0.28 0.02 -0.15 -0.04 1.89 1.44 1a5cB1 ILE 45 HG12 -0.54 0.03 -0.11 -0.04 1.49 0.83 1a5cB1 ILE 45 HG13 -1.28 -0.01 -0.19 -0.04 1.21 -0.32 1a5cB1 ILE 45 HG23 -0.28 0.03 -0.24 -0.04 0.93 0.39 1a5cB1 ILE 45 HD13 -0.26 -0.01 -0.03 -0.04 0.88 0.54 1a5cB1 LYS 46 H -0.14 0.28 -0.57 -0.55 8.42 7.44 1a5cB1 LYS 46 HA -0.03 -0.01 0.34 -0.75 4.32 3.86 1a5cB1 LYS 46 HB2 -0.04 0.06 0.20 -0.04 1.87 2.05 1a5cB1 LYS 46 HB3 -0.05 0.34 0.27 -0.04 1.79 2.31 1a5cB1 LYS 46 HG2 -0.00 0.00 -0.27 -0.04 1.46 1.15 1a5cB1 LYS 46 HG3 0.02 -0.06 0.04 -0.04 1.46 1.41 1a5cB1 LYS 46 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 1a5cB1 LYS 46 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 1a5cB1 LYS 46 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1a5cB1 LYS 46 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1a5cB1 LYS 47 H -0.05 0.35 -0.22 -0.55 8.42 7.94 1a5cB1 LYS 47 HA -0.00 0.01 0.28 -0.75 4.32 3.85 1a5cB1 LYS 47 HB2 -0.03 0.10 0.15 -0.04 1.87 2.05 1a5cB1 LYS 47 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.73 1a5cB1 LYS 47 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.41 1a5cB1 LYS 47 HG3 -0.04 0.14 0.16 -0.04 1.46 1.67 1a5cB1 LYS 47 HD2 -0.02 0.00 0.00 -0.04 1.69 1.64 1a5cB1 LYS 47 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.54 1a5cB1 LYS 47 HE2 -0.04 -0.14 0.07 -0.04 2.99 2.84 1a5cB1 LYS 47 HE3 -0.02 0.06 0.04 -0.04 2.99 3.02 1a5cB1 ARG 48 H -0.05 0.35 -0.15 -0.55 8.46 8.05 1a5cB1 ARG 48 HA 0.03 -0.01 0.34 -0.75 4.34 3.95 1a5cB1 ARG 48 HB2 -0.08 0.11 0.11 -0.04 1.90 2.00 1a5cB1 ARG 48 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 1a5cB1 ARG 48 HG2 -0.05 0.22 0.03 -0.04 1.67 1.84 1a5cB1 ARG 48 HG3 -0.03 -0.07 -0.05 -0.04 1.67 1.48 1a5cB1 ARG 48 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 1a5cB1 ARG 48 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1a5cB1 PHE 49 H 0.06 0.74 -0.10 -0.55 8.34 8.49 1a5cB1 PHE 49 HA -0.06 -0.02 0.31 -0.75 4.62 4.09 1a5cB1 PHE 49 HB2 -0.02 0.10 0.08 -0.04 3.15 3.27 1a5cB1 PHE 49 HB3 -0.04 0.14 -0.16 -0.04 3.06 2.96 1a5cB1 PHE 49 HD2 -0.05 -0.03 -0.26 -0.04 7.28 6.90 1a5cB1 PHE 49 HE2 -0.27 -0.06 -0.19 -0.04 7.38 6.82 1a5cB1 PHE 49 HZ 0.25 0.02 -0.17 -0.04 7.32 7.38 1a5cB1 ASP 50 H 0.10 0.67 -0.15 -0.55 8.40 8.47 1a5cB1 ASP 50 HA 0.03 -0.01 0.31 -0.75 4.63 4.20 1a5cB1 ASP 50 HB2 0.02 0.17 0.14 -0.04 2.71 3.00 1a5cB1 ASP 50 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 1a5cB1 ASN 51 H 0.04 0.41 -0.35 -0.55 8.53 8.08 1a5cB1 ASN 51 HA -0.00 0.00 0.38 -0.75 4.76 4.39 1a5cB1 ASN 51 HB2 0.03 0.19 0.13 -0.04 2.88 3.19 1a5cB1 ASN 51 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 1a5cB1 ASN 51 HD21 0.01 -0.11 -0.05 -0.04 7.03 6.83 1a5cB1 ASN 51 HD22 0.03 0.00 0.08 -0.04 7.74 7.81 1a5cB1 ILE 52 H -0.00 0.32 -0.20 -0.55 8.25 7.83 1a5cB1 ILE 52 HA -0.05 0.15 0.74 -0.75 4.18 4.26 1a5cB1 ILE 52 HB -0.13 -0.03 0.20 -0.04 1.89 1.89 1a5cB1 ILE 52 HG12 -0.06 0.03 0.04 -0.04 1.49 1.46 1a5cB1 ILE 52 HG13 -0.23 -0.02 -0.25 -0.04 1.21 0.68 1a5cB1 ILE 52 HG23 -0.00 0.07 -0.11 -0.04 0.93 0.85 1a5cB1 ILE 52 HD13 -0.28 -0.03 -0.06 -0.04 0.88 0.47 1a5cB1 LYS 53 H -0.04 0.43 -0.72 -0.55 8.42 7.54 1a5cB1 LYS 53 HA -0.04 0.02 0.30 -0.75 4.32 3.85 1a5cB1 LYS 53 HB2 -0.08 0.06 -0.28 -0.04 1.87 1.53 1a5cB1 LYS 53 HB3 -0.07 -0.10 0.20 -0.04 1.79 1.79 1a5cB1 LYS 53 HG2 -0.04 0.15 0.01 -0.04 1.46 1.54 1a5cB1 LYS 53 HG3 -0.04 -0.07 -0.00 -0.04 1.46 1.31 1a5cB1 LYS 53 HD2 -0.04 -0.08 0.02 -0.04 1.69 1.55 1a5cB1 LYS 53 HD3 -0.03 0.03 0.06 -0.04 1.68 1.70 1a5cB1 LYS 53 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 1a5cB1 LYS 53 HE3 -0.02 -0.08 0.01 -0.04 2.99 2.86 1a5cB1 LEU 54 H -0.10 0.50 -0.28 -0.55 8.37 7.94 1a5cB1 LEU 54 HA -0.23 0.17 0.84 -0.75 4.35 4.37 1a5cB1 LEU 54 HB2 -0.44 0.07 -0.13 -0.04 1.64 1.10 1a5cB1 LEU 54 HB3 -0.67 -0.08 -0.20 -0.04 1.64 0.64 1a5cB1 LEU 54 HG -0.64 0.15 -0.25 -0.04 1.64 0.86 1a5cB1 LEU 54 HD13 -1.02 -0.03 -0.06 -0.04 0.93 -0.22 1a5cB1 LEU 54 HD23 -0.35 0.00 0.10 -0.04 0.89 0.60 1a5cB1 GLU 55 H -0.14 0.14 0.11 -0.55 8.60 8.16 1a5cB1 GLU 55 HA 0.01 0.11 0.45 -0.75 4.29 4.09 1a5cB1 GLU 55 HB2 -0.05 0.10 0.09 -0.04 2.09 2.19 1a5cB1 GLU 55 HB3 -0.03 -0.10 0.10 -0.04 1.99 1.93 1a5cB1 GLU 55 HG2 0.02 -0.06 -0.20 -0.04 2.34 2.06 1a5cB1 GLU 55 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 1a5cB1 ASN 56 H 0.08 0.19 0.09 -0.55 8.53 8.35 1a5cB1 ASN 56 HA 0.37 0.11 0.38 -0.75 4.76 4.86 1a5cB1 ASN 56 HB2 0.10 0.06 0.14 -0.04 2.88 3.13 1a5cB1 ASN 56 HB3 0.06 -0.01 0.18 -0.04 2.79 2.97 1a5cB1 ASN 56 HD21 -0.05 0.21 0.13 -0.04 7.03 7.28 1a5cB1 ASN 56 HD22 -0.00 -0.04 0.09 -0.04 7.74 7.75 1a5cB1 THR 57 H 0.12 0.59 -0.21 -0.55 8.28 8.24 1a5cB1 THR 57 HA 0.06 0.20 0.64 -0.75 4.39 4.54 1a5cB1 THR 57 HB 0.05 -0.03 0.14 -0.04 4.32 4.44 1a5cB1 THR 57 HG23 0.02 0.05 -0.08 -0.04 1.22 1.18 1a5cB1 ILE 58 H 0.06 0.20 0.17 -0.55 8.25 8.14 1a5cB1 ILE 58 HA 0.09 0.12 0.37 -0.75 4.18 4.00 1a5cB1 ILE 58 HB 0.06 -0.00 0.11 -0.04 1.89 2.01 1a5cB1 ILE 58 HG12 0.05 0.07 0.04 -0.04 1.49 1.62 1a5cB1 ILE 58 HG13 0.06 0.02 0.04 -0.04 1.21 1.28 1a5cB1 ILE 58 HG23 0.07 0.02 -0.03 -0.04 0.93 0.95 1a5cB1 ILE 58 HD13 0.04 -0.02 0.11 -0.04 0.88 0.97 1a5cB1 GLU 59 H 0.07 0.06 -0.08 -0.55 8.60 8.10 1a5cB1 GLU 59 HA 0.08 0.14 0.38 -0.75 4.29 4.13 1a5cB1 GLU 59 HB2 0.05 -0.05 0.09 -0.04 2.09 2.14 1a5cB1 GLU 59 HB3 0.06 0.07 -0.01 -0.04 1.99 2.07 1a5cB1 GLU 59 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 1a5cB1 GLU 59 HG3 0.05 0.06 0.02 -0.04 2.34 2.43 1a5cB1 ASN 60 H 0.11 0.03 -0.26 -0.55 8.53 7.87 1a5cB1 ASN 60 HA 0.18 0.08 0.35 -0.75 4.76 4.62 1a5cB1 ASN 60 HB2 0.19 0.04 0.16 -0.04 2.88 3.23 1a5cB1 ASN 60 HB3 -0.02 0.04 -0.06 -0.04 2.79 2.71 1a5cB1 ASN 60 HD21 -0.05 0.05 0.02 -0.04 7.03 7.01 1a5cB1 ASN 60 HD22 0.04 -0.16 -0.05 -0.04 7.74 7.52 1a5cB1 ARG 61 H 0.29 0.45 -0.21 -0.55 8.46 8.44 1a5cB1 ARG 61 HA 0.53 0.04 0.42 -0.75 4.34 4.58 1a5cB1 ARG 61 HB2 0.13 0.10 0.09 -0.04 1.90 2.18 1a5cB1 ARG 61 HB3 0.09 -0.03 -0.03 -0.04 1.80 1.79 1a5cB1 ARG 61 HG2 -0.06 -0.04 -0.07 -0.04 1.67 1.46 1a5cB1 ARG 61 HG3 0.19 0.22 -0.06 -0.04 1.67 1.98 1a5cB1 ARG 61 HD2 -0.08 -0.02 -0.09 -0.04 3.22 2.99 1a5cB1 ARG 61 HD3 -0.09 -0.01 -0.11 -0.04 3.22 2.97 1a5cB1 ALA 62 H 0.14 0.50 -0.21 -0.55 8.40 8.28 1a5cB1 ALA 62 HA 0.04 0.01 0.34 -0.75 4.34 3.98 1a5cB1 ALA 62 HB3 0.07 0.05 0.15 -0.04 1.41 1.64 1a5cB1 SER 63 H 0.17 0.57 -0.16 -0.55 8.46 8.49 1a5cB1 SER 63 HA 0.05 -0.02 0.45 -0.75 4.49 4.22 1a5cB1 SER 63 HB2 0.41 0.12 0.15 -0.04 3.95 4.59 1a5cB1 SER 63 HB3 0.30 -0.02 0.05 -0.04 3.93 4.22 1a5cB1 TYR 64 H 0.26 0.51 -0.18 -0.55 8.29 8.32 1a5cB1 TYR 64 HA -0.86 0.02 0.36 -0.75 4.56 3.33 1a5cB1 TYR 64 HB2 0.21 0.05 0.08 -0.04 3.06 3.36 1a5cB1 TYR 64 HB3 0.16 0.07 0.17 -0.04 2.98 3.33 1a5cB1 TYR 64 HD2 -0.39 -0.00 -0.04 -0.04 7.15 6.68 1a5cB1 TYR 64 HE2 -0.05 -0.03 -0.09 -0.04 6.85 6.63 1a5cB1 ARG 65 H -0.11 0.76 0.02 -0.55 8.46 8.57 1a5cB1 ARG 65 HA -0.87 0.02 0.45 -0.75 4.34 3.18 1a5cB1 ARG 65 HB2 -0.21 0.06 0.08 -0.04 1.90 1.79 1a5cB1 ARG 65 HB3 -0.52 0.02 0.02 -0.04 1.80 1.28 1a5cB1 ARG 65 HG2 -0.07 0.16 0.04 -0.04 1.67 1.76 1a5cB1 ARG 65 HG3 -0.03 -0.08 -0.04 -0.04 1.67 1.48 1a5cB1 ARG 65 HD2 -0.01 0.08 0.05 -0.04 3.22 3.29 1a5cB1 ARG 65 HD3 -0.39 -0.01 0.02 -0.04 3.22 2.80 1a5cB1 ASP 66 H -0.21 0.50 -0.26 -0.55 8.40 7.89 1a5cB1 ASP 66 HA -0.16 0.02 0.19 -0.75 4.63 3.92 1a5cB1 ASP 66 HB2 -0.06 -0.02 0.11 -0.04 2.71 2.70 1a5cB1 ASP 66 HB3 -0.08 0.11 0.23 -0.04 2.70 2.91 1a5cB1 LEU 67 H -0.30 0.49 -0.29 -0.55 8.37 7.72 1a5cB1 LEU 67 HA -0.17 -0.04 0.32 -0.75 4.35 3.71 1a5cB1 LEU 67 HB2 -0.42 0.05 0.10 -0.04 1.64 1.33 1a5cB1 LEU 67 HB3 -0.48 0.17 0.16 -0.04 1.64 1.45 1a5cB1 LEU 67 HG -0.25 -0.05 -0.01 -0.04 1.64 1.28 1a5cB1 LEU 67 HD13 -1.08 -0.02 -0.09 -0.04 0.93 -0.30 1a5cB1 LEU 67 HD23 -0.22 -0.01 -0.29 -0.04 0.89 0.33 1a5cB1 LEU 68 H -0.50 0.46 -0.23 -0.55 8.37 7.55 1a5cB1 LEU 68 HA -0.15 -0.01 0.44 -0.75 4.35 3.88 1a5cB1 LEU 68 HB2 -0.80 0.12 0.21 -0.04 1.64 1.13 1a5cB1 LEU 68 HB3 -0.10 -0.03 -0.03 -0.04 1.64 1.44 1a5cB1 LEU 68 HG -0.73 0.15 0.04 -0.04 1.64 1.07 1a5cB1 LEU 68 HD13 -0.62 -0.04 -0.06 -0.04 0.93 0.17 1a5cB1 LEU 68 HD23 -0.13 -0.03 -0.06 -0.04 0.89 0.64 1a5cB1 PHE 69 H -0.55 0.65 -0.00 -0.55 8.34 7.88 1a5cB1 PHE 69 HA -0.06 0.08 0.24 -0.75 4.62 4.13 1a5cB1 PHE 69 HB2 -0.08 -0.02 -0.13 -0.04 3.15 2.89 1a5cB1 PHE 69 HB3 -0.07 0.01 -0.06 -0.04 3.06 2.89 1a5cB1 PHE 69 HD2 -0.08 -0.01 -0.22 -0.04 7.28 6.93 1a5cB1 PHE 69 HE2 -0.08 -0.06 -0.12 -0.04 7.38 7.08 1a5cB1 PHE 69 HZ -0.08 -0.02 -0.07 -0.04 7.32 7.11 1a5cB1 GLY 70 H -0.04 0.21 -0.77 -0.55 8.43 7.28 1a5cB1 GLY 70 HA2 0.02 0.13 0.78 -0.51 4.01 4.43 1a5cB1 GLY 70 HA3 -0.02 -0.01 0.25 -0.51 4.01 3.73 1a5cB1 THR 71 H -0.01 0.35 -0.10 -0.55 8.28 7.97 1a5cB1 THR 71 HA 0.00 -0.09 0.33 -0.75 4.39 3.88 1a5cB1 THR 71 HB 0.03 0.05 0.18 -0.04 4.32 4.54 1a5cB1 THR 71 HG23 0.04 -0.04 -0.13 -0.04 1.22 1.05 1a5cB1 LYS 72 H 0.00 0.05 0.24 -0.55 8.42 8.15 1a5cB1 LYS 72 HA -0.01 0.06 0.46 -0.75 4.32 4.09 1a5cB1 LYS 72 HB2 0.00 -0.07 0.17 -0.04 1.87 1.93 1a5cB1 LYS 72 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 1a5cB1 LYS 72 HG2 0.00 -0.00 0.14 -0.04 1.46 1.57 1a5cB1 LYS 72 HG3 0.00 -0.06 0.06 -0.04 1.46 1.43 1a5cB1 LYS 72 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.67 1a5cB1 LYS 72 HD3 0.00 0.22 0.04 -0.04 1.68 1.90 1a5cB1 LYS 72 HE2 0.00 -0.07 0.02 -0.04 2.99 2.91 1a5cB1 LYS 72 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1a5cB1 GLY 73 H -0.04 0.17 0.23 -0.55 8.43 8.24 1a5cB1 GLY 73 HA2 -0.10 0.02 0.33 -0.51 4.01 3.76 1a5cB1 GLY 73 HA3 -0.07 0.18 0.73 -0.51 4.01 4.34 1a5cB1 LEU 74 H -0.03 0.62 -0.05 -0.55 8.37 8.37 1a5cB1 LEU 74 HA -0.02 -0.02 0.30 -0.75 4.35 3.85 1a5cB1 LEU 74 HB2 0.03 0.14 0.11 -0.04 1.64 1.88 1a5cB1 LEU 74 HB3 0.01 0.04 0.04 -0.04 1.64 1.70 1a5cB1 LEU 74 HG 0.07 0.01 -0.19 -0.04 1.64 1.49 1a5cB1 LEU 74 HD13 0.13 -0.04 -0.05 -0.04 0.93 0.92 1a5cB1 LEU 74 HD23 0.10 0.03 -0.09 -0.04 0.89 0.89 1a5cB1 GLY 75 H -0.06 0.01 -0.16 -0.55 8.43 7.67 1a5cB1 GLY 75 HA2 -0.03 0.18 0.28 -0.51 4.01 3.94 1a5cB1 GLY 75 HA3 -0.05 0.31 0.34 -0.51 4.01 4.10 1a5cB1 LYS 76 H -0.31 0.28 -0.43 -0.55 8.42 7.41 1a5cB1 LYS 76 HA -0.08 0.14 0.50 -0.75 4.32 4.13 1a5cB1 LYS 76 HB2 -0.23 -0.07 0.05 -0.04 1.87 1.58 1a5cB1 LYS 76 HB3 -0.82 0.05 0.06 -0.04 1.79 1.03 1a5cB1 LYS 76 HG2 -0.05 -0.09 -0.01 -0.04 1.46 1.27 1a5cB1 LYS 76 HG3 0.07 0.02 -0.13 -0.04 1.46 1.38 1a5cB1 LYS 76 HD2 0.02 0.12 0.14 -0.04 1.69 1.92 1a5cB1 LYS 76 HD3 0.01 -0.07 0.02 -0.04 1.68 1.59 1a5cB1 LYS 76 HE2 0.12 -0.09 -0.00 -0.04 2.99 2.98 1a5cB1 LYS 76 HE3 0.23 0.04 0.02 -0.04 2.99 3.23 1a5cB1 PHE 77 H -0.21 0.38 -0.07 -0.55 8.34 7.89 1a5cB1 PHE 77 HA 0.12 0.31 0.88 -0.75 4.62 5.18 1a5cB1 PHE 77 HB2 0.11 -0.06 -0.05 -0.04 3.15 3.10 1a5cB1 PHE 77 HB3 0.15 0.22 0.02 -0.04 3.06 3.41 1a5cB1 PHE 77 HD2 0.08 0.08 -0.25 -0.04 7.28 7.15 1a5cB1 PHE 77 HE2 0.05 -0.03 -0.06 -0.04 7.38 7.30 1a5cB1 PHE 77 HZ 0.04 -0.05 -0.04 -0.04 7.32 7.23 1a5cB1 ILE 78 H 0.07 0.32 -0.18 -0.55 8.25 7.91 1a5cB1 ILE 78 HA 0.08 0.16 1.01 -0.75 4.18 4.67 1a5cB1 ILE 78 HB 0.06 0.05 -0.14 -0.04 1.89 1.82 1a5cB1 ILE 78 HG12 0.22 -0.03 -0.40 -0.04 1.49 1.24 1a5cB1 ILE 78 HG13 0.15 -0.10 -0.18 -0.04 1.21 1.04 1a5cB1 ILE 78 HG23 0.04 -0.03 -0.28 -0.04 0.93 0.62 1a5cB1 ILE 78 HD13 0.28 0.02 -0.21 -0.04 0.88 0.93 1a5cB1 SER 79 H -0.08 0.76 0.31 -0.55 8.46 8.90 1a5cB1 SER 79 HA -0.03 0.20 0.60 -0.75 4.49 4.50 1a5cB1 SER 79 HB2 -0.10 -0.02 -0.04 -0.04 3.95 3.75 1a5cB1 SER 79 HB3 -0.10 -0.02 -0.10 -0.04 3.93 3.67 1a5cB1 GLY 80 H -0.06 0.24 0.25 -0.55 8.43 8.31 1a5cB1 GLY 80 HA2 0.05 0.05 0.68 -0.51 4.01 4.29 1a5cB1 GLY 80 HA3 0.08 0.05 0.29 -0.51 4.01 3.92 1a5cB1 ALA 81 H 0.06 0.80 0.21 -0.55 8.40 8.93 1a5cB1 ALA 81 HA 0.06 0.26 1.03 -0.75 4.34 4.94 1a5cB1 ALA 81 HB3 -0.25 -0.01 -0.09 -0.04 1.41 1.01 1a5cB1 ILE 82 H 0.12 0.51 0.16 -0.55 8.25 8.50 1a5cB1 ILE 82 HA -0.15 0.07 0.40 -0.75 4.18 3.75 1a5cB1 ILE 82 HB 0.09 -0.28 0.06 -0.04 1.89 1.72 1a5cB1 ILE 82 HG12 0.50 0.10 -0.24 -0.04 1.49 1.81 1a5cB1 ILE 82 HG13 0.22 0.09 -0.21 -0.04 1.21 1.27 1a5cB1 ILE 82 HG23 0.03 0.02 -0.31 -0.04 0.93 0.63 1a5cB1 ILE 82 HD13 0.16 -0.01 -0.17 -0.04 0.88 0.82 1a5cB1 LEU 83 H -0.19 0.82 0.17 -0.55 8.37 8.62 1a5cB1 LEU 83 HA 0.05 0.15 0.58 -0.75 4.35 4.37 1a5cB1 LEU 83 HB2 -0.17 0.10 0.03 -0.04 1.64 1.56 1a5cB1 LEU 83 HB3 -0.02 -0.12 0.00 -0.04 1.64 1.46 1a5cB1 LEU 83 HG -0.25 0.12 0.07 -0.04 1.64 1.54 1a5cB1 LEU 83 HD13 -0.20 0.02 -0.15 -0.04 0.93 0.56 1a5cB1 LEU 83 HD23 -0.29 -0.04 -0.25 -0.04 0.89 0.27 1a5cB1 PHE 84 H 0.18 0.17 0.17 -0.55 8.34 8.30 1a5cB1 PHE 84 HA -0.06 0.15 0.71 -0.75 4.62 4.67 1a5cB1 PHE 84 HB2 -0.01 0.05 -0.20 -0.04 3.15 2.95 1a5cB1 PHE 84 HB3 -0.00 -0.14 0.02 -0.04 3.06 2.89 1a5cB1 PHE 84 HD2 -0.01 0.09 0.01 -0.04 7.28 7.33 1a5cB1 PHE 84 HE2 -0.01 0.03 0.07 -0.04 7.38 7.43 1a5cB1 PHE 84 HZ -0.01 0.02 0.10 -0.04 7.32 7.38 1a5cB1 GLU 85 H -0.99 0.18 0.12 -0.55 8.60 7.37 1a5cB1 GLU 85 HA -0.26 0.18 0.30 -0.75 4.29 3.76 1a5cB1 GLU 85 HB2 -0.32 0.11 0.12 -0.04 2.09 1.96 1a5cB1 GLU 85 HB3 -0.49 -0.14 0.14 -0.04 1.99 1.46 1a5cB1 GLU 85 HG2 0.07 -0.01 -0.28 -0.04 2.34 2.07 1a5cB1 GLU 85 HG3 0.34 0.09 -0.04 -0.04 2.34 2.68 1a5cB1 GLU 86 H -0.09 0.03 -0.11 -0.55 8.60 7.89 1a5cB1 GLU 86 HA 0.15 0.10 0.30 -0.75 4.29 4.09 1a5cB1 GLU 86 HB2 0.23 0.00 0.09 -0.04 2.09 2.37 1a5cB1 GLU 86 HB3 0.39 -0.09 0.07 -0.04 1.99 2.32 1a5cB1 GLU 86 HG2 0.14 0.07 -0.34 -0.04 2.34 2.16 1a5cB1 GLU 86 HG3 0.12 0.03 -0.04 -0.04 2.34 2.42 1a5cB1 THR 87 H 0.21 0.02 -0.18 -0.55 8.28 7.78 1a5cB1 THR 87 HA 0.10 -0.01 0.31 -0.75 4.39 4.04 1a5cB1 THR 87 HB 0.14 -0.00 0.09 -0.04 4.32 4.51 1a5cB1 THR 87 HG23 0.24 0.03 -0.05 -0.04 1.22 1.39 1a5cB1 LEU 88 H -0.02 0.42 -0.44 -0.55 8.37 7.78 1a5cB1 LEU 88 HA -0.19 0.03 0.39 -0.75 4.35 3.82 1a5cB1 LEU 88 HB2 -0.31 -0.07 -0.05 -0.04 1.64 1.17 1a5cB1 LEU 88 HB3 -0.41 0.12 0.09 -0.04 1.64 1.40 1a5cB1 LEU 88 HG -0.84 0.05 -0.14 -0.04 1.64 0.67 1a5cB1 LEU 88 HD13 -0.30 0.02 -0.15 -0.04 0.93 0.45 1a5cB1 LEU 88 HD23 -0.59 -0.02 -0.14 -0.04 0.89 0.09 1a5cB1 PHE 89 H 0.16 0.43 -0.10 -0.55 8.34 8.28 1a5cB1 PHE 89 HA -0.00 0.25 1.00 -0.75 4.62 5.11 1a5cB1 PHE 89 HB2 0.01 -0.04 0.06 -0.04 3.15 3.13 1a5cB1 PHE 89 HB3 0.01 -0.07 0.12 -0.04 3.06 3.08 1a5cB1 PHE 89 HD2 -0.01 0.10 -0.03 -0.04 7.28 7.30 1a5cB1 PHE 89 HE2 0.06 -0.04 -0.06 -0.04 7.38 7.30 1a5cB1 PHE 89 HZ 0.32 -0.02 -0.19 -0.04 7.32 7.39 1a5cB1 GLN 90 H 0.10 0.22 -0.05 -0.55 8.47 8.20 1a5cB1 GLN 90 HA 0.09 0.16 0.78 -0.75 4.36 4.64 1a5cB1 GLN 90 HB2 0.07 -0.07 0.14 -0.04 2.15 2.25 1a5cB1 GLN 90 HB3 0.10 -0.02 -0.02 -0.04 2.02 2.04 1a5cB1 GLN 90 HG2 0.08 0.02 0.01 -0.04 2.40 2.46 1a5cB1 GLN 90 HG3 0.06 0.07 -0.28 -0.04 2.39 2.20 1a5cB1 GLN 90 HE21 0.07 -0.09 -0.16 -0.04 6.97 6.74 1a5cB1 GLN 90 HE22 0.06 0.03 -0.07 -0.04 7.69 7.67 1a5cB1 LYS 91 H 0.05 0.14 0.16 -0.55 8.42 8.21 1a5cB1 LYS 91 HA 0.03 0.08 0.84 -0.75 4.32 4.51 1a5cB1 LYS 91 HB2 0.03 -0.01 -0.17 -0.04 1.87 1.69 1a5cB1 LYS 91 HB3 0.03 -0.04 -0.68 -0.04 1.79 1.05 1a5cB1 LYS 91 HG2 0.03 0.04 -0.28 -0.04 1.46 1.21 1a5cB1 LYS 91 HG3 0.05 -0.07 -0.22 -0.04 1.46 1.17 1a5cB1 LYS 91 HD2 0.03 -0.08 -0.07 -0.04 1.69 1.53 1a5cB1 LYS 91 HD3 0.03 0.34 -0.06 -0.04 1.68 1.95 1a5cB1 LYS 91 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1a5cB1 LYS 91 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1a5cB1 ASN 92 H 0.02 0.53 0.09 -0.55 8.53 8.62 1a5cB1 ASN 92 HA 0.02 0.17 0.69 -0.75 4.76 4.89 1a5cB1 ASN 92 HB2 0.01 -0.11 0.11 -0.04 2.88 2.85 1a5cB1 ASN 92 HB3 0.00 0.11 0.03 -0.04 2.79 2.89 1a5cB1 ASN 92 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 1a5cB1 ASN 92 HD22 0.00 0.07 -0.04 -0.04 7.74 7.73 1a5cB1 GLU 93 H 0.03 0.17 0.09 -0.55 8.60 8.34 1a5cB1 GLU 93 HA 0.03 0.08 0.30 -0.75 4.29 3.95 1a5cB1 GLU 93 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 1a5cB1 GLU 93 HB3 0.03 0.06 0.03 -0.04 1.99 2.07 1a5cB1 GLU 93 HG2 0.05 0.02 0.04 -0.04 2.34 2.41 1a5cB1 GLU 93 HG3 0.04 0.00 0.05 -0.04 2.34 2.40 1a5cB1 ALA 94 H 0.02 0.04 -0.30 -0.55 8.40 7.62 1a5cB1 ALA 94 HA 0.02 0.16 0.44 -0.75 4.34 4.21 1a5cB1 ALA 94 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1a5cB1 GLY 95 H 0.02 0.54 -0.60 -0.55 8.43 7.84 1a5cB1 GLY 95 HA2 0.02 0.02 0.23 -0.51 4.01 3.78 1a5cB1 GLY 95 HA3 0.02 0.09 0.38 -0.51 4.01 3.99 1a5cB1 VAL 96 H 0.02 -0.06 -0.51 -0.55 8.24 7.13 1a5cB1 VAL 96 HA 0.01 0.22 0.55 -0.75 4.13 4.15 1a5cB1 VAL 96 HB 0.01 -0.15 0.00 -0.04 2.12 1.95 1a5cB1 VAL 96 HG13 0.01 0.05 -0.16 -0.04 0.97 0.83 1a5cB1 VAL 96 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1a5cB1 PRO 97 HA 0.02 0.15 0.51 -0.51 4.44 4.60 1a5cB1 PRO 97 HB2 -0.02 -0.14 0.11 -0.04 2.28 2.20 1a5cB1 PRO 97 HB3 0.00 0.16 0.07 -0.04 2.02 2.21 1a5cB1 PRO 97 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1a5cB1 PRO 97 HG3 0.02 0.09 0.08 -0.04 2.03 2.19 1a5cB1 PRO 97 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 1a5cB1 PRO 97 HD3 0.02 0.29 0.38 -0.04 3.65 4.29 1a5cB1 MET 98 H 0.02 0.70 0.34 -0.55 8.47 8.99 1a5cB1 MET 98 HA 0.05 -0.03 0.26 -0.75 4.52 4.04 1a5cB1 MET 98 HB2 0.04 0.32 0.15 -0.04 2.15 2.61 1a5cB1 MET 98 HB3 0.20 -0.06 -0.05 -0.04 2.03 2.08 1a5cB1 MET 98 HG2 0.05 -0.01 -0.27 -0.04 2.63 2.36 1a5cB1 MET 98 HG3 0.08 -0.05 -0.07 -0.04 2.56 2.48 1a5cB1 MET 98 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.93 1a5cB1 VAL 99 H -0.10 0.23 -0.16 -0.55 8.24 7.66 1a5cB1 VAL 99 HA -0.29 0.06 0.38 -0.75 4.13 3.52 1a5cB1 VAL 99 HB -0.34 0.04 0.07 -0.04 2.12 1.85 1a5cB1 VAL 99 HG13 -0.18 0.09 0.13 -0.04 0.97 0.97 1a5cB1 VAL 99 HG23 -0.09 -0.00 -0.01 -0.04 0.95 0.81 1a5cB1 ASN 100 H -0.14 0.28 -0.34 -0.55 8.53 7.79 1a5cB1 ASN 100 HA -0.16 0.04 0.41 -0.75 4.76 4.29 1a5cB1 ASN 100 HB2 -0.02 0.22 0.12 -0.04 2.88 3.15 1a5cB1 ASN 100 HB3 0.01 -0.05 0.02 -0.04 2.79 2.72 1a5cB1 ASN 100 HD21 0.04 0.00 0.04 -0.04 7.03 7.06 1a5cB1 ASN 100 HD22 0.02 -0.03 0.05 -0.04 7.74 7.74 1a5cB1 LEU 101 H -0.06 0.32 -0.25 -0.55 8.37 7.84 1a5cB1 LEU 101 HA -0.00 -0.04 0.34 -0.75 4.35 3.89 1a5cB1 LEU 101 HB2 0.09 0.12 0.02 -0.04 1.64 1.83 1a5cB1 LEU 101 HB3 0.07 0.29 -0.15 -0.04 1.64 1.80 1a5cB1 LEU 101 HG 0.02 0.02 -0.15 -0.04 1.64 1.50 1a5cB1 LEU 101 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 1a5cB1 LEU 101 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 1a5cB1 LEU 102 H -0.17 0.30 -0.33 -0.55 8.37 7.62 1a5cB1 LEU 102 HA -0.08 0.00 0.36 -0.75 4.35 3.88 1a5cB1 LEU 102 HB2 -0.34 0.27 0.19 -0.04 1.64 1.72 1a5cB1 LEU 102 HB3 -0.16 0.13 -0.12 -0.04 1.64 1.45 1a5cB1 LEU 102 HG -0.31 0.08 -0.01 -0.04 1.64 1.35 1a5cB1 LEU 102 HD13 -0.36 -0.03 -0.07 -0.04 0.93 0.43 1a5cB1 LEU 102 HD23 -0.64 -0.03 -0.15 -0.04 0.89 0.03 1a5cB1 HIS 103 H -0.39 0.55 0.06 -0.55 8.41 8.09 1a5cB1 HIS 103 HA -0.03 0.08 0.37 -0.75 4.63 4.30 1a5cB1 HIS 103 HB2 -0.02 0.03 0.14 -0.04 3.26 3.36 1a5cB1 HIS 103 HB3 -0.03 -0.06 0.04 -0.04 3.20 3.11 1a5cB1 HIS 103 HD2 -0.03 -0.10 -0.07 -0.04 6.97 6.72 1a5cB1 HIS 103 HE1 -0.08 0.08 0.07 -0.04 7.75 7.78 1a5cB1 ASN 104 H 0.04 0.57 -0.32 -0.55 8.53 8.27 1a5cB1 ASN 104 HA 0.03 -0.06 0.34 -0.75 4.76 4.31 1a5cB1 ASN 104 HB2 0.01 0.38 0.19 -0.04 2.88 3.42 1a5cB1 ASN 104 HB3 0.01 -0.10 0.01 -0.04 2.79 2.66 1a5cB1 ASN 104 HD21 0.01 -0.11 -0.04 -0.04 7.03 6.85 1a5cB1 ASN 104 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1a5cB1 GLU 105 H 0.01 0.43 -0.18 -0.55 8.60 8.31 1a5cB1 GLU 105 HA -0.01 0.04 0.66 -0.75 4.29 4.23 1a5cB1 GLU 105 HB2 -0.00 0.19 0.10 -0.04 2.09 2.33 1a5cB1 GLU 105 HB3 -0.02 -0.21 0.18 -0.04 1.99 1.90 1a5cB1 GLU 105 HG2 -0.00 0.09 -0.07 -0.04 2.34 2.32 1a5cB1 GLU 105 HG3 -0.02 -0.21 0.06 -0.04 2.34 2.13 1a5cB1 ASN 106 H 0.02 0.57 -0.61 -0.55 8.53 7.97 1a5cB1 ASN 106 HA 0.03 0.03 0.30 -0.75 4.76 4.36 1a5cB1 ASN 106 HB2 -0.01 0.09 -0.15 -0.04 2.88 2.76 1a5cB1 ASN 106 HB3 -0.00 -0.03 0.22 -0.04 2.79 2.94 1a5cB1 ASN 106 HD21 -0.00 -0.08 -0.02 -0.04 7.03 6.88 1a5cB1 ASN 106 HD22 -0.01 -0.05 -0.19 -0.04 7.74 7.45 1a5cB1 ILE 107 H 0.00 0.48 -0.30 -0.55 8.25 7.89 1a5cB1 ILE 107 HA -0.00 0.34 0.57 -0.75 4.18 4.33 1a5cB1 ILE 107 HB -0.06 -0.09 -0.07 -0.04 1.89 1.62 1a5cB1 ILE 107 HG12 -0.01 0.29 -0.31 -0.04 1.49 1.43 1a5cB1 ILE 107 HG13 -0.01 0.11 -0.30 -0.04 1.21 0.97 1a5cB1 ILE 107 HG23 -0.07 -0.05 -0.43 -0.04 0.93 0.34 1a5cB1 ILE 107 HD13 0.00 -0.07 -0.26 -0.04 0.88 0.51 1a5cB1 ILE 108 H 0.03 0.65 0.35 -0.55 8.25 8.73 1a5cB1 ILE 108 HA 0.07 0.17 0.68 -0.75 4.18 4.34 1a5cB1 ILE 108 HB 0.14 -0.12 0.12 -0.04 1.89 1.99 1a5cB1 ILE 108 HG12 0.04 -0.03 -0.05 -0.04 1.49 1.41 1a5cB1 ILE 108 HG13 0.02 0.36 0.13 -0.04 1.21 1.68 1a5cB1 ILE 108 HG23 0.20 -0.00 -0.10 -0.04 0.93 0.99 1a5cB1 ILE 108 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.73 1a5cB1 PRO 109 HA -0.19 0.05 0.70 -0.51 4.44 4.49 1a5cB1 PRO 109 HB2 -0.11 0.32 0.34 -0.04 2.28 2.79 1a5cB1 PRO 109 HB3 -0.19 -0.07 0.11 -0.04 2.02 1.84 1a5cB1 PRO 109 HG2 0.09 0.09 0.19 -0.04 2.03 2.36 1a5cB1 PRO 109 HG3 -0.12 -0.02 0.08 -0.04 2.03 1.93 1a5cB1 PRO 109 HD2 0.05 0.09 0.29 -0.04 3.68 4.06 1a5cB1 PRO 109 HD3 0.08 0.32 0.37 -0.04 3.65 4.38 1a5cB1 GLY 110 H -0.37 0.53 0.39 -0.55 8.43 8.44 1a5cB1 GLY 110 HA2 -1.17 0.23 0.98 -0.51 4.01 3.54 1a5cB1 GLY 110 HA3 -2.01 -0.05 0.14 -0.51 4.01 1.58 1a5cB1 ILE 111 H -0.43 0.57 0.27 -0.55 8.25 8.10 1a5cB1 ILE 111 HA -0.25 0.25 0.93 -0.75 4.18 4.35 1a5cB1 ILE 111 HB -0.38 0.09 -0.25 -0.04 1.89 1.31 1a5cB1 ILE 111 HG12 -1.29 -0.00 -0.17 -0.04 1.49 -0.02 1a5cB1 ILE 111 HG13 -0.34 -0.00 -0.47 -0.04 1.21 0.36 1a5cB1 ILE 111 HG23 -0.07 0.03 -0.08 -0.04 0.93 0.77 1a5cB1 ILE 111 HD13 -0.42 -0.01 -0.15 -0.04 0.88 0.26 1a5cB1 LYS 112 H -0.11 0.44 0.20 -0.55 8.42 8.40 1a5cB1 LYS 112 HA 0.02 0.03 0.77 -0.75 4.32 4.39 1a5cB1 LYS 112 HB2 0.04 -0.02 0.05 -0.04 1.87 1.89 1a5cB1 LYS 112 HB3 0.02 -0.02 0.23 -0.04 1.79 1.98 1a5cB1 LYS 112 HG2 -0.05 -0.06 -0.25 -0.04 1.46 1.06 1a5cB1 LYS 112 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1a5cB1 LYS 112 HD2 0.12 -0.04 0.03 -0.04 1.69 1.76 1a5cB1 LYS 112 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 1a5cB1 LYS 112 HE2 0.05 -0.05 -0.06 -0.04 2.99 2.89 1a5cB1 LYS 112 HE3 0.17 0.13 -0.01 -0.04 2.99 3.24 1a5cB1 VAL 113 H 0.09 0.64 0.40 -0.55 8.24 8.82 1a5cB1 VAL 113 HA 0.12 0.18 0.76 -0.75 4.13 4.44 1a5cB1 VAL 113 HB 0.30 -0.04 0.07 -0.04 2.12 2.41 1a5cB1 VAL 113 HG13 0.28 0.05 -0.15 -0.04 0.97 1.10 1a5cB1 VAL 113 HG23 0.48 0.03 -0.08 -0.04 0.95 1.34 1a5cB1 ASP 114 H -0.16 0.09 0.06 -0.55 8.40 7.84 1a5cB1 ASP 114 HA -0.74 0.19 0.75 -0.75 4.63 4.07 1a5cB1 ASP 114 HB2 -1.41 0.16 0.08 -0.04 2.71 1.51 1a5cB1 ASP 114 HB3 -1.13 -0.04 0.22 -0.04 2.70 1.71 1a5cB1 LYS 115 H -0.34 0.35 0.01 -0.55 8.42 7.89 1a5cB1 LYS 115 HA -0.10 0.11 0.51 -0.75 4.32 4.09 1a5cB1 LYS 115 HB2 -0.08 -0.07 -0.11 -0.04 1.87 1.57 1a5cB1 LYS 115 HB3 -0.05 -0.02 0.19 -0.04 1.79 1.86 1a5cB1 LYS 115 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.40 1a5cB1 LYS 115 HG3 -0.03 0.09 -0.03 -0.04 1.46 1.46 1a5cB1 LYS 115 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.65 1a5cB1 LYS 115 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1a5cB1 LYS 115 HE2 0.03 0.14 0.14 -0.04 2.99 3.26 1a5cB1 LYS 115 HE3 0.01 -0.20 0.09 -0.04 2.99 2.85 1a5cB1 GLY 116 H -0.26 0.12 -0.69 -0.55 8.43 7.05 1a5cB1 GLY 116 HA2 -0.12 -0.05 0.36 -0.51 4.01 3.68 1a5cB1 GLY 116 HA3 -0.08 0.20 0.62 -0.51 4.01 4.24 1a5cB1 LEU 117 H -0.07 0.06 0.17 -0.55 8.37 7.99 1a5cB1 LEU 117 HA -0.06 0.20 0.67 -0.75 4.35 4.40 1a5cB1 LEU 117 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 1a5cB1 LEU 117 HB3 -0.02 0.00 0.05 -0.04 1.64 1.63 1a5cB1 LEU 117 HG -0.06 -0.06 0.06 -0.04 1.64 1.54 1a5cB1 LEU 117 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1a5cB1 LEU 117 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 1a5cB1 VAL 118 H -0.01 0.48 0.47 -0.55 8.24 8.63 1a5cB1 VAL 118 HA -0.00 0.11 0.71 -0.75 4.13 4.19 1a5cB1 VAL 118 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 1a5cB1 VAL 118 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 1a5cB1 VAL 118 HG23 0.02 0.08 -0.08 -0.04 0.95 0.93 1a5cB1 ASN 119 H 0.01 0.11 0.12 -0.55 8.53 8.22 1a5cB1 ASN 119 HA 0.01 0.26 0.63 -0.75 4.76 4.91 1a5cB1 ASN 119 HB2 0.01 -0.02 0.08 -0.04 2.88 2.90 1a5cB1 ASN 119 HB3 0.01 0.06 -0.07 -0.04 2.79 2.75 1a5cB1 ASN 119 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 1a5cB1 ASN 119 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 1a5cB1 ILE 120 H 0.02 0.50 0.25 -0.55 8.25 8.47 1a5cB1 ILE 120 HA 0.03 0.16 0.69 -0.75 4.18 4.30 1a5cB1 ILE 120 HB 0.02 -0.16 0.03 -0.04 1.89 1.73 1a5cB1 ILE 120 HG12 0.04 -0.01 -0.21 -0.04 1.49 1.28 1a5cB1 ILE 120 HG13 0.03 0.14 -0.36 -0.04 1.21 0.98 1a5cB1 ILE 120 HG23 0.02 0.04 -0.19 -0.04 0.93 0.76 1a5cB1 ILE 120 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.73 1a5cB1 PRO 121 HA 0.01 -0.03 0.45 -0.51 4.44 4.37 1a5cB1 PRO 121 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1a5cB1 PRO 121 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1a5cB1 PRO 121 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1a5cB1 PRO 121 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 1a5cB1 PRO 121 HD2 0.02 0.09 0.15 -0.04 3.68 3.90 1a5cB1 PRO 121 HD3 0.02 0.22 0.26 -0.04 3.65 4.11 1a5cB1 CYS 122 H 0.01 0.09 0.21 -0.55 8.50 8.26 1a5cB1 CYS 122 HA 0.00 -0.01 0.35 -0.75 4.58 4.17 1a5cB1 CYS 122 HB2 0.01 0.32 -0.06 -0.04 2.97 3.19 1a5cB1 CYS 122 HB3 0.00 -0.03 0.25 -0.04 2.97 3.15 1a5cB1 THR 123 H 0.01 0.34 0.16 -0.55 8.28 8.23 1a5cB1 THR 123 HA 0.00 0.13 0.51 -0.75 4.39 4.27 1a5cB1 THR 123 HB 0.00 -0.07 -0.01 -0.04 4.32 4.20 1a5cB1 THR 123 HG23 0.00 0.03 -0.22 -0.04 1.22 0.99 1a5cB1 ASP 124 H 0.00 0.19 0.03 -0.55 8.40 8.08 1a5cB1 ASP 124 HA 0.00 0.09 0.56 -0.75 4.63 4.54 1a5cB1 ASP 124 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 1a5cB1 ASP 124 HB3 0.00 -0.00 0.18 -0.04 2.70 2.84 1a5cB1 GLU 125 H 0.01 0.46 0.26 -0.55 8.60 8.78 1a5cB1 GLU 125 HA 0.01 0.02 0.34 -0.75 4.29 3.90 1a5cB1 GLU 125 HB2 0.01 0.07 -0.12 -0.04 2.09 2.01 1a5cB1 GLU 125 HB3 0.01 -0.01 0.09 -0.04 1.99 2.03 1a5cB1 GLU 125 HG2 0.01 0.02 0.05 -0.04 2.34 2.37 1a5cB1 GLU 125 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 1a5cB1 GLU 126 H 0.01 0.14 -0.08 -0.55 8.60 8.12 1a5cB1 GLU 126 HA 0.01 0.17 0.84 -0.75 4.29 4.56 1a5cB1 GLU 126 HB2 0.01 -0.03 0.01 -0.04 2.09 2.04 1a5cB1 GLU 126 HB3 0.01 0.03 0.08 -0.04 1.99 2.08 1a5cB1 GLU 126 HG2 0.01 0.16 -0.17 -0.04 2.34 2.30 1a5cB1 GLU 126 HG3 0.00 -0.10 -0.42 -0.04 2.34 1.78 1a5cB1 LYS 127 H 0.02 0.18 0.15 -0.55 8.42 8.21 1a5cB1 LYS 127 HA 0.02 0.38 0.92 -0.75 4.32 4.89 1a5cB1 LYS 127 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 1a5cB1 LYS 127 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 1a5cB1 LYS 127 HG2 -0.00 -0.06 -0.07 -0.04 1.46 1.28 1a5cB1 LYS 127 HG3 0.00 0.07 -0.28 -0.04 1.46 1.21 1a5cB1 LYS 127 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1a5cB1 LYS 127 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.56 1a5cB1 LYS 127 HE2 0.01 -0.09 -0.56 -0.04 2.99 2.31 1a5cB1 LYS 127 HE3 0.01 0.18 -0.17 -0.04 2.99 2.97 1a5cB1 SER 128 H 0.02 0.45 0.38 -0.55 8.46 8.77 1a5cB1 SER 128 HA 0.09 0.09 0.66 -0.75 4.49 4.57 1a5cB1 SER 128 HB2 0.06 0.04 -0.21 -0.04 3.95 3.80 1a5cB1 SER 128 HB3 0.04 0.01 -0.15 -0.04 3.93 3.80 1a5cB1 THR 129 H 0.16 0.18 0.08 -0.55 8.28 8.15 1a5cB1 THR 129 HA -0.10 0.21 0.85 -0.75 4.39 4.59 1a5cB1 THR 129 HB 0.29 -0.02 0.06 -0.04 4.32 4.60 1a5cB1 THR 129 HG23 -0.94 0.01 -0.12 -0.04 1.22 0.13 1a5cB1 GLN 130 H -0.13 0.83 0.24 -0.55 8.47 8.86 1a5cB1 GLN 130 HA 0.06 0.02 0.39 -0.75 4.36 4.08 1a5cB1 GLN 130 HB2 -0.10 0.03 -0.21 -0.04 2.15 1.83 1a5cB1 GLN 130 HB3 -0.02 -0.09 0.08 -0.04 2.02 1.95 1a5cB1 GLN 130 HG2 -0.04 0.14 -0.00 -0.04 2.40 2.47 1a5cB1 GLN 130 HG3 -0.03 0.04 -0.07 -0.04 2.39 2.30 1a5cB1 GLN 130 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.92 1a5cB1 GLN 130 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1a5cB1 GLY 131 H 0.10 0.09 0.12 -0.55 8.43 8.19 1a5cB1 GLY 131 HA2 0.02 0.06 0.46 -0.51 4.01 4.05 1a5cB1 GLY 131 HA3 0.03 0.23 0.81 -0.51 4.01 4.57 1a5cB1 LEU 132 H 0.49 0.20 0.05 -0.55 8.37 8.57 1a5cB1 LEU 132 HA 0.19 0.07 0.19 -0.75 4.35 4.05 1a5cB1 LEU 132 HB2 0.14 -0.03 0.02 -0.04 1.64 1.73 1a5cB1 LEU 132 HB3 0.07 0.05 0.04 -0.04 1.64 1.76 1a5cB1 LEU 132 HG 0.30 -0.04 0.06 -0.04 1.64 1.92 1a5cB1 LEU 132 HD13 0.05 0.02 0.00 -0.04 0.93 0.97 1a5cB1 LEU 132 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.62 1a5cB1 ASP 133 H 0.11 -0.03 -0.42 -0.55 8.40 7.52 1a5cB1 ASP 133 HA 0.05 0.08 0.68 -0.75 4.63 4.69 1a5cB1 ASP 133 HB2 0.05 -0.02 0.15 -0.04 2.71 2.85 1a5cB1 ASP 133 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 1a5cB1 GLY 134 H 0.03 0.20 0.18 -0.55 8.43 8.29 1a5cB1 GLY 134 HA2 0.00 -0.01 0.43 -0.51 4.01 3.92 1a5cB1 GLY 134 HA3 0.01 0.20 0.61 -0.51 4.01 4.32 1a5cB1 LEU 135 H 0.08 0.44 -0.70 -0.55 8.37 7.64 1a5cB1 LEU 135 HA 0.07 0.02 0.18 -0.75 4.35 3.86 1a5cB1 LEU 135 HB2 0.21 0.12 -0.19 -0.04 1.64 1.73 1a5cB1 LEU 135 HB3 0.10 0.03 -0.08 -0.04 1.64 1.65 1a5cB1 LEU 135 HG 0.10 0.04 -0.30 -0.04 1.64 1.44 1a5cB1 LEU 135 HD13 0.27 0.01 -0.04 -0.04 0.93 1.13 1a5cB1 LEU 135 HD23 0.25 0.00 -0.10 -0.04 0.89 0.99 1a5cB1 ALA 136 H 0.01 0.04 -0.37 -0.55 8.40 7.53 1a5cB1 ALA 136 HA -0.02 0.15 0.47 -0.75 4.34 4.18 1a5cB1 ALA 136 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 1a5cB1 GLU 137 H -0.03 0.34 0.17 -0.55 8.60 8.54 1a5cB1 GLU 137 HA -0.04 0.07 0.40 -0.75 4.29 3.97 1a5cB1 GLU 137 HB2 -0.05 -0.01 0.03 -0.04 2.09 2.02 1a5cB1 GLU 137 HB3 -0.03 0.01 0.10 -0.04 1.99 2.03 1a5cB1 GLU 137 HG2 -0.02 0.18 0.29 -0.04 2.34 2.74 1a5cB1 GLU 137 HG3 -0.02 -0.02 0.10 -0.04 2.34 2.37 1a5cB1 ARG 138 H -0.09 0.25 -0.28 -0.55 8.46 7.79 1a5cB1 ARG 138 HA -0.36 -0.01 0.26 -0.75 4.34 3.47 1a5cB1 ARG 138 HB2 -0.12 0.10 -0.13 -0.04 1.90 1.71 1a5cB1 ARG 138 HB3 -0.51 0.01 -0.10 -0.04 1.80 1.17 1a5cB1 ARG 138 HG2 -0.13 -0.04 -0.04 -0.04 1.67 1.42 1a5cB1 ARG 138 HG3 -0.06 -0.05 -0.21 -0.04 1.67 1.31 1a5cB1 ARG 138 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 1a5cB1 ARG 138 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1a5cB1 CYS 139 H -0.09 0.45 -0.52 -0.55 8.50 7.79 1a5cB1 CYS 139 HA 0.05 -0.02 0.38 -0.75 4.58 4.24 1a5cB1 CYS 139 HB2 -0.02 0.17 0.21 -0.04 2.97 3.29 1a5cB1 CYS 139 HB3 0.01 0.09 0.03 -0.04 2.97 3.06 1a5cB1 LYS 140 H -0.04 0.41 -0.10 -0.55 8.42 8.13 1a5cB1 LYS 140 HA 0.08 0.08 0.38 -0.75 4.32 4.10 1a5cB1 LYS 140 HB2 -0.01 0.05 0.21 -0.04 1.87 2.08 1a5cB1 LYS 140 HB3 0.03 -0.06 0.05 -0.04 1.79 1.77 1a5cB1 LYS 140 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 1a5cB1 LYS 140 HG3 -0.02 0.26 0.16 -0.04 1.46 1.81 1a5cB1 LYS 140 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.61 1a5cB1 LYS 140 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1a5cB1 LYS 140 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 1a5cB1 LYS 140 HE3 -0.02 0.01 -0.12 -0.04 2.99 2.82 1a5cB1 GLU 141 H -0.08 0.53 -0.05 -0.55 8.60 8.45 1a5cB1 GLU 141 HA 0.06 -0.03 0.32 -0.75 4.29 3.89 1a5cB1 GLU 141 HB2 -0.08 -0.06 0.05 -0.04 2.09 1.95 1a5cB1 GLU 141 HB3 -0.33 0.18 0.15 -0.04 1.99 1.96 1a5cB1 GLU 141 HG2 0.40 0.05 -0.21 -0.04 2.34 2.53 1a5cB1 GLU 141 HG3 0.07 -0.04 0.00 -0.04 2.34 2.33 1a5cB1 TYR 142 H -0.09 0.61 -0.32 -0.55 8.29 7.93 1a5cB1 TYR 142 HA 0.00 -0.03 0.30 -0.75 4.56 4.08 1a5cB1 TYR 142 HB2 0.05 0.20 0.06 -0.04 3.06 3.32 1a5cB1 TYR 142 HB3 -0.03 -0.06 -0.11 -0.04 2.98 2.74 1a5cB1 TYR 142 HD2 0.15 -0.00 -0.22 -0.04 7.15 7.04 1a5cB1 TYR 142 HE2 0.17 -0.05 -0.12 -0.04 6.85 6.80 1a5cB1 TYR 143 H 0.24 0.59 -0.02 -0.55 8.29 8.54 1a5cB1 TYR 143 HA 0.03 0.37 0.50 -0.75 4.56 4.70 1a5cB1 TYR 143 HB2 0.03 0.12 0.10 -0.04 3.06 3.27 1a5cB1 TYR 143 HB3 0.02 -0.06 0.15 -0.04 2.98 3.05 1a5cB1 TYR 143 HD2 0.01 0.11 0.01 -0.04 7.15 7.25 1a5cB1 TYR 143 HE2 0.00 -0.03 0.00 -0.04 6.85 6.78 1a5cB1 LYS 144 H 0.11 0.56 -0.12 -0.55 8.42 8.42 1a5cB1 LYS 144 HA -0.11 0.01 0.40 -0.75 4.32 3.87 1a5cB1 LYS 144 HB2 0.08 0.17 0.16 -0.04 1.87 2.23 1a5cB1 LYS 144 HB3 0.03 -0.08 0.04 -0.04 1.79 1.74 1a5cB1 LYS 144 HG2 0.04 -0.06 0.03 -0.04 1.46 1.43 1a5cB1 LYS 144 HG3 0.10 0.12 0.05 -0.04 1.46 1.69 1a5cB1 LYS 144 HD2 0.06 0.00 -0.09 -0.04 1.69 1.62 1a5cB1 LYS 144 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 1a5cB1 LYS 144 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.95 1a5cB1 LYS 144 HE3 0.06 0.02 -0.07 -0.04 2.99 2.96 1a5cB1 ALA 145 H 0.05 0.39 -0.16 -0.55 8.40 8.14 1a5cB1 ALA 145 HA -0.04 -0.03 0.33 -0.75 4.34 3.85 1a5cB1 ALA 145 HB3 -0.24 -0.01 0.08 -0.04 1.41 1.20 1a5cB1 GLY 146 H -0.12 0.34 -1.13 -0.55 8.43 6.97 1a5cB1 GLY 146 HA2 -0.13 0.04 0.24 -0.51 4.01 3.65 1a5cB1 GLY 146 HA3 -0.06 -0.02 0.50 -0.51 4.01 3.92 1a5cB1 ALA 147 H -0.05 0.61 0.06 -0.55 8.40 8.48 1a5cB1 ALA 147 HA -0.14 0.08 0.55 -0.75 4.34 4.07 1a5cB1 ALA 147 HB3 -0.06 -0.06 -0.25 -0.04 1.41 1.00 1a5cB1 ARG 148 H -0.06 0.68 0.33 -0.55 8.46 8.86 1a5cB1 ARG 148 HA 0.21 0.23 0.99 -0.75 4.34 5.01 1a5cB1 ARG 148 HB2 0.14 0.05 0.12 -0.04 1.90 2.16 1a5cB1 ARG 148 HB3 0.16 -0.05 0.01 -0.04 1.80 1.88 1a5cB1 ARG 148 HG2 0.04 0.05 -0.22 -0.04 1.67 1.49 1a5cB1 ARG 148 HG3 0.07 -0.05 -0.01 -0.04 1.67 1.64 1a5cB1 ARG 148 HD2 0.18 -0.05 0.05 -0.04 3.22 3.36 1a5cB1 ARG 148 HD3 0.31 0.14 0.13 -0.04 3.22 3.77 1a5cB1 PHE 149 H -0.13 0.20 0.26 -0.55 8.34 8.11 1a5cB1 PHE 149 HA 0.02 0.15 0.80 -0.75 4.62 4.85 1a5cB1 PHE 149 HB2 0.01 0.16 0.05 -0.04 3.15 3.32 1a5cB1 PHE 149 HB3 0.00 0.03 -0.15 -0.04 3.06 2.90 1a5cB1 PHE 149 HD2 0.01 0.11 -0.25 -0.04 7.28 7.11 1a5cB1 PHE 149 HE2 -0.02 0.02 -0.36 -0.04 7.38 6.98 1a5cB1 PHE 149 HZ -0.04 -0.11 -0.53 -0.04 7.32 6.60 1a5cB1 ALA 150 H 0.26 0.81 0.23 -0.55 8.40 9.15 1a5cB1 ALA 150 HA -0.02 0.16 1.01 -0.75 4.34 4.74 1a5cB1 ALA 150 HB3 0.21 -0.02 -0.07 -0.04 1.41 1.49 1a5cB1 LYS 151 H 0.16 0.37 0.44 -0.55 8.42 8.83 1a5cB1 LYS 151 HA 0.26 0.25 0.91 -0.75 4.32 4.99 1a5cB1 LYS 151 HB2 0.18 0.11 -0.23 -0.04 1.87 1.90 1a5cB1 LYS 151 HB3 0.08 -0.12 -0.04 -0.04 1.79 1.68 1a5cB1 LYS 151 HG2 0.06 -0.13 -0.28 -0.04 1.46 1.06 1a5cB1 LYS 151 HG3 0.12 0.14 -0.00 -0.04 1.46 1.68 1a5cB1 LYS 151 HD2 0.12 0.11 -0.12 -0.04 1.69 1.77 1a5cB1 LYS 151 HD3 0.09 -0.07 -0.15 -0.04 1.68 1.51 1a5cB1 LYS 151 HE2 0.07 0.08 -0.11 -0.04 2.99 2.99 1a5cB1 LYS 151 HE3 0.07 -0.06 -0.11 -0.04 2.99 2.85 1a5cB1 TRP 152 H 0.14 0.55 0.24 -0.55 7.97 8.36 1a5cB1 TRP 152 HA -0.26 -0.04 0.74 -0.75 4.62 4.31 1a5cB1 TRP 152 HB2 -1.77 0.04 -0.17 -0.04 3.23 1.29 1a5cB1 TRP 152 HB3 -1.04 0.06 0.10 -0.04 3.23 2.30 1a5cB1 TRP 152 HD1 -0.20 -0.03 -0.42 -0.04 7.22 6.53 1a5cB1 TRP 152 HE1 -0.08 -0.05 -0.15 -0.04 10.20 9.88 1a5cB1 TRP 152 HE3 -0.36 0.01 -0.17 -0.04 7.59 7.03 1a5cB1 TRP 152 HZ2 -0.02 0.21 -0.07 -0.04 7.44 7.52 1a5cB1 TRP 152 HZ3 0.02 0.01 -0.15 -0.04 7.13 6.97 1a5cB1 TRP 152 HH2 0.01 -0.41 -0.15 -0.04 7.19 6.59 1a5cB1 ARG 153 H -0.33 0.11 0.13 -0.55 8.46 7.82 1a5cB1 ARG 153 HA 0.07 0.36 1.29 -0.75 4.34 5.30 1a5cB1 ARG 153 HB2 0.00 0.03 -0.04 -0.04 1.90 1.85 1a5cB1 ARG 153 HB3 -0.08 -0.09 0.08 -0.04 1.80 1.67 1a5cB1 ARG 153 HG2 -0.01 -0.05 -0.46 -0.04 1.67 1.10 1a5cB1 ARG 153 HG3 0.03 0.13 -0.01 -0.04 1.67 1.77 1a5cB1 ARG 153 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 1a5cB1 ARG 153 HD3 -0.01 -0.07 -0.07 -0.04 3.22 3.02 1a5cB1 THR 154 H 0.09 0.70 0.39 -0.55 8.28 8.91 1a5cB1 THR 154 HA 0.05 0.09 0.87 -0.75 4.39 4.65 1a5cB1 THR 154 HB 0.11 -0.02 -0.00 -0.04 4.32 4.37 1a5cB1 THR 154 HG23 0.32 0.01 -0.16 -0.04 1.22 1.34 1a5cB1 VAL 155 H 0.03 0.16 0.09 -0.55 8.24 7.97 1a5cB1 VAL 155 HA 0.03 0.38 1.19 -0.75 4.13 4.98 1a5cB1 VAL 155 HB 0.01 -0.09 0.11 -0.04 2.12 2.11 1a5cB1 VAL 155 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1a5cB1 VAL 155 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 1a5cB1 LEU 156 H 0.02 0.90 0.42 -0.55 8.37 9.16 1a5cB1 LEU 156 HA 0.01 0.08 0.81 -0.75 4.35 4.50 1a5cB1 LEU 156 HB2 0.00 0.05 -0.07 -0.04 1.64 1.59 1a5cB1 LEU 156 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1a5cB1 LEU 156 HG 0.03 -0.02 -0.20 -0.04 1.64 1.41 1a5cB1 LEU 156 HD13 0.04 -0.03 -0.41 -0.04 0.93 0.49 1a5cB1 LEU 156 HD23 0.02 0.02 -0.12 -0.04 0.89 0.76 1a5cB1 VAL 157 H -0.01 0.21 0.20 -0.55 8.24 8.09 1a5cB1 VAL 157 HA -0.01 0.16 0.87 -0.75 4.13 4.39 1a5cB1 VAL 157 HB 0.00 -0.04 -0.02 -0.04 2.12 2.02 1a5cB1 VAL 157 HG13 0.02 0.02 -0.17 -0.04 0.97 0.79 1a5cB1 VAL 157 HG23 0.02 0.00 -0.21 -0.04 0.95 0.72 1a5cB1 ILE 158 H -0.05 0.35 0.11 -0.55 8.25 8.11 1a5cB1 ILE 158 HA -0.08 0.28 0.61 -0.75 4.18 4.23 1a5cB1 ILE 158 HB -0.41 0.14 0.11 -0.04 1.89 1.70 1a5cB1 ILE 158 HG12 -0.17 0.06 -0.07 -0.04 1.49 1.27 1a5cB1 ILE 158 HG13 -0.20 -0.05 -0.22 -0.04 1.21 0.69 1a5cB1 ILE 158 HG23 -0.19 -0.04 -0.14 -0.04 0.93 0.52 1a5cB1 ILE 158 HD13 -0.50 0.01 -0.13 -0.04 0.88 0.22 1a5cB1 ASP 159 H -0.02 0.77 -0.04 -0.55 8.40 8.57 1a5cB1 ASP 159 HA 0.03 0.08 0.59 -0.75 4.63 4.58 1a5cB1 ASP 159 HB2 0.02 0.12 -0.34 -0.04 2.71 2.47 1a5cB1 ASP 159 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 1a5cB1 THR 160 H 0.02 0.17 0.04 -0.55 8.28 7.97 1a5cB1 THR 160 HA 0.00 0.15 0.36 -0.75 4.39 4.14 1a5cB1 THR 160 HB 0.01 0.09 0.01 -0.04 4.32 4.40 1a5cB1 THR 160 HG23 0.02 0.02 0.06 -0.04 1.22 1.27 1a5cB1 ALA 161 H 0.02 0.02 -0.21 -0.55 8.40 7.69 1a5cB1 ALA 161 HA 0.01 0.11 0.35 -0.75 4.34 4.05 1a5cB1 ALA 161 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1a5cB1 LYS 162 H 0.01 0.05 -0.15 -0.55 8.42 7.78 1a5cB1 LYS 162 HA 0.00 0.16 0.60 -0.75 4.32 4.33 1a5cB1 LYS 162 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 1a5cB1 LYS 162 HB3 0.00 -0.00 0.15 -0.04 1.79 1.90 1a5cB1 LYS 162 HG2 0.01 0.05 -0.02 -0.04 1.46 1.46 1a5cB1 LYS 162 HG3 0.01 -0.10 -0.02 -0.04 1.46 1.30 1a5cB1 LYS 162 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1a5cB1 LYS 162 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1a5cB1 LYS 162 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1a5cB1 LYS 162 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1a5cB1 GLY 163 H 0.00 0.33 -0.72 -0.55 8.43 7.50 1a5cB1 GLY 163 HA2 -0.01 0.06 0.24 -0.51 4.01 3.80 1a5cB1 GLY 163 HA3 -0.01 -0.00 0.31 -0.51 4.01 3.80 1a5cB1 LYS 164 H -0.01 0.45 -0.20 -0.55 8.42 8.10 1a5cB1 LYS 164 HA -0.02 0.01 0.76 -0.75 4.32 4.32 1a5cB1 LYS 164 HB2 -0.01 -0.16 -0.12 -0.04 1.87 1.54 1a5cB1 LYS 164 HB3 -0.01 0.11 -0.01 -0.04 1.79 1.84 1a5cB1 LYS 164 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.29 1a5cB1 LYS 164 HG3 -0.00 0.03 -0.24 -0.04 1.46 1.21 1a5cB1 LYS 164 HD2 0.01 -0.05 -0.14 -0.04 1.69 1.47 1a5cB1 LYS 164 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.57 1a5cB1 LYS 164 HE2 0.00 -0.09 0.01 -0.04 2.99 2.87 1a5cB1 LYS 164 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1a5cB1 PRO 165 HA -0.02 -0.06 0.52 -0.51 4.44 4.37 1a5cB1 PRO 165 HB2 -0.02 -0.00 0.06 -0.04 2.28 2.27 1a5cB1 PRO 165 HB3 -0.02 -0.08 0.19 -0.04 2.02 2.07 1a5cB1 PRO 165 HG2 -0.03 0.04 0.11 -0.04 2.03 2.12 1a5cB1 PRO 165 HG3 -0.03 0.03 0.03 -0.04 2.03 2.03 1a5cB1 PRO 165 HD2 -0.04 0.07 0.28 -0.04 3.68 3.95 1a5cB1 PRO 165 HD3 -0.05 0.07 0.16 -0.04 3.65 3.79 1a5cB1 THR 166 H -0.02 0.03 0.24 -0.55 8.28 7.98 1a5cB1 THR 166 HA -0.04 0.31 0.56 -0.75 4.39 4.46 1a5cB1 THR 166 HB -0.04 -0.02 0.20 -0.04 4.32 4.41 1a5cB1 THR 166 HG23 -0.02 0.05 0.13 -0.04 1.22 1.35 1a5cB1 ASP 167 H -0.10 0.23 0.22 -0.55 8.40 8.19 1a5cB1 ASP 167 HA -0.27 0.13 0.34 -0.75 4.63 4.08 1a5cB1 ASP 167 HB2 -0.19 -0.01 0.14 -0.04 2.71 2.60 1a5cB1 ASP 167 HB3 -0.61 0.05 0.04 -0.04 2.70 2.14 1a5cB1 LEU 168 H -0.12 0.07 -0.21 -0.55 8.37 7.57 1a5cB1 LEU 168 HA -0.04 0.11 0.32 -0.75 4.35 3.99 1a5cB1 LEU 168 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.64 1a5cB1 LEU 168 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.51 1a5cB1 LEU 168 HG 0.01 0.01 0.02 -0.04 1.64 1.64 1a5cB1 LEU 168 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 1a5cB1 LEU 168 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 1a5cB1 SER 169 H -0.04 0.07 -0.34 -0.55 8.46 7.60 1a5cB1 SER 169 HA 0.03 0.12 0.44 -0.75 4.49 4.33 1a5cB1 SER 169 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.95 1a5cB1 SER 169 HB3 -0.02 0.11 0.16 -0.04 3.93 4.15 1a5cB1 ILE 170 H -0.04 0.50 -0.06 -0.55 8.25 8.11 1a5cB1 ILE 170 HA 0.04 -0.02 0.18 -0.75 4.18 3.62 1a5cB1 ILE 170 HB -0.07 0.05 0.06 -0.04 1.89 1.89 1a5cB1 ILE 170 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.38 1a5cB1 ILE 170 HG13 -0.03 0.07 -0.09 -0.04 1.21 1.13 1a5cB1 ILE 170 HG23 0.08 0.01 -0.10 -0.04 0.93 0.88 1a5cB1 ILE 170 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.75 1a5cB1 HIS 171 H -0.00 0.59 -0.41 -0.55 8.41 8.04 1a5cB1 HIS 171 HA 0.06 0.04 0.42 -0.75 4.63 4.40 1a5cB1 HIS 171 HB2 0.01 0.01 0.16 -0.04 3.26 3.41 1a5cB1 HIS 171 HB3 -0.00 -0.04 -0.02 -0.04 3.20 3.09 1a5cB1 HIS 171 HD2 0.03 -0.03 -0.12 -0.04 6.97 6.80 1a5cB1 HIS 171 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.62 1a5cB1 GLU 172 H 0.13 0.68 0.08 -0.55 8.60 8.95 1a5cB1 GLU 172 HA 0.17 -0.03 0.37 -0.75 4.29 4.04 1a5cB1 GLU 172 HB2 0.09 -0.03 0.16 -0.04 2.09 2.28 1a5cB1 GLU 172 HB3 0.09 0.15 0.29 -0.04 1.99 2.48 1a5cB1 GLU 172 HG2 0.09 -0.00 0.01 -0.04 2.34 2.40 1a5cB1 GLU 172 HG3 0.12 -0.03 -0.12 -0.04 2.34 2.27 1a5cB1 THR 173 H 0.11 0.77 -0.22 -0.55 8.28 8.40 1a5cB1 THR 173 HA 0.13 -0.08 0.30 -0.75 4.39 3.98 1a5cB1 THR 173 HB 0.08 0.17 0.02 -0.04 4.32 4.55 1a5cB1 THR 173 HG23 0.06 -0.02 -0.20 -0.04 1.22 1.02 1a5cB1 ALA 174 H 0.13 0.60 -0.11 -0.55 8.40 8.47 1a5cB1 ALA 174 HA 0.03 -0.05 0.25 -0.75 4.34 3.82 1a5cB1 ALA 174 HB3 0.13 0.04 0.06 -0.04 1.41 1.59 1a5cB1 TRP 175 H 0.31 0.67 -0.07 -0.55 7.97 8.33 1a5cB1 TRP 175 HA -0.04 0.04 0.38 -0.75 4.62 4.24 1a5cB1 TRP 175 HB2 -0.01 0.04 0.07 -0.04 3.23 3.28 1a5cB1 TRP 175 HB3 0.01 0.00 0.02 -0.04 3.23 3.22 1a5cB1 TRP 175 HD1 -0.01 -0.03 -0.11 -0.04 7.22 7.03 1a5cB1 TRP 175 HE1 -0.02 -0.02 -0.03 -0.04 10.20 10.09 1a5cB1 TRP 175 HE3 -0.04 -0.02 -0.04 -0.04 7.59 7.44 1a5cB1 TRP 175 HZ2 -0.03 -0.00 -0.03 -0.04 7.44 7.33 1a5cB1 TRP 175 HZ3 -0.04 0.02 -0.04 -0.04 7.13 7.03 1a5cB1 TRP 175 HH2 -0.03 0.06 -0.06 -0.04 7.19 7.11 1a5cB1 GLY 176 H 0.17 0.73 -0.10 -0.55 8.43 8.69 1a5cB1 GLY 176 HA2 0.00 -0.04 0.41 -0.51 4.01 3.87 1a5cB1 GLY 176 HA3 0.11 0.02 0.35 -0.51 4.01 3.98 1a5cB1 LEU 177 H -0.06 0.67 -0.02 -0.55 8.37 8.42 1a5cB1 LEU 177 HA -0.43 -0.08 0.28 -0.75 4.35 3.37 1a5cB1 LEU 177 HB2 -0.09 0.16 0.10 -0.04 1.64 1.78 1a5cB1 LEU 177 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.44 1a5cB1 LEU 177 HG 0.04 0.02 -0.02 -0.04 1.64 1.64 1a5cB1 LEU 177 HD13 -0.00 -0.00 -0.25 -0.04 0.93 0.63 1a5cB1 LEU 177 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 1a5cB1 ALA 178 H -0.21 0.61 -0.12 -0.55 8.40 8.14 1a5cB1 ALA 178 HA -0.28 -0.04 0.18 -0.75 4.34 3.44 1a5cB1 ALA 178 HB3 -0.37 0.02 -0.14 -0.04 1.41 0.88 1a5cB1 ARG 179 H -0.47 0.59 -0.31 -0.55 8.46 7.72 1a5cB1 ARG 179 HA -0.42 0.02 0.44 -0.75 4.34 3.63 1a5cB1 ARG 179 HB2 -0.33 0.22 0.26 -0.04 1.90 2.01 1a5cB1 ARG 179 HB3 -0.23 -0.14 -0.00 -0.04 1.80 1.38 1a5cB1 ARG 179 HG2 -0.94 0.09 0.04 -0.04 1.67 0.82 1a5cB1 ARG 179 HG3 -0.16 -0.12 -0.00 -0.04 1.67 1.35 1a5cB1 ARG 179 HD2 -0.32 0.04 0.08 -0.04 3.22 2.98 1a5cB1 ARG 179 HD3 -0.26 -0.00 0.00 -0.04 3.22 2.92 1a5cB1 TYR 180 H -0.45 0.65 0.00 -0.55 8.29 7.93 1a5cB1 TYR 180 HA -0.39 -0.07 0.40 -0.75 4.56 3.75 1a5cB1 TYR 180 HB2 -1.41 -0.13 0.01 -0.04 3.06 1.50 1a5cB1 TYR 180 HB3 -1.53 0.19 0.14 -0.04 2.98 1.74 1a5cB1 TYR 180 HD2 -0.30 0.06 -0.02 -0.04 7.15 6.86 1a5cB1 TYR 180 HE2 0.04 -0.02 -0.24 -0.04 6.85 6.59 1a5cB1 ALA 181 H -0.57 0.79 0.01 -0.55 8.40 8.08 1a5cB1 ALA 181 HA -0.95 -0.05 0.19 -0.75 4.34 2.78 1a5cB1 ALA 181 HB3 -0.37 0.01 -0.05 -0.04 1.41 0.96 1a5cB1 SER 182 H -0.33 0.46 -0.45 -0.55 8.46 7.59 1a5cB1 SER 182 HA -0.19 0.04 0.41 -0.75 4.49 4.00 1a5cB1 SER 182 HB2 -0.16 0.01 -0.02 -0.04 3.95 3.73 1a5cB1 SER 182 HB3 -0.23 0.04 -0.03 -0.04 3.93 3.67 1a5cB1 ILE 183 H -0.22 0.47 -0.04 -0.55 8.25 7.91 1a5cB1 ILE 183 HA -0.10 0.00 0.47 -0.75 4.18 3.79 1a5cB1 ILE 183 HB -0.10 0.09 0.17 -0.04 1.89 2.01 1a5cB1 ILE 183 HG12 -0.08 -0.08 0.04 -0.04 1.49 1.33 1a5cB1 ILE 183 HG13 -0.15 0.36 0.17 -0.04 1.21 1.56 1a5cB1 ILE 183 HG23 -0.03 -0.05 -0.16 -0.04 0.93 0.65 1a5cB1 ILE 183 HD13 -0.05 -0.07 -0.05 -0.04 0.88 0.67 1a5cB1 CYS 184 H -0.22 0.53 -0.10 -0.55 8.50 8.16 1a5cB1 CYS 184 HA -0.06 -0.04 0.27 -0.75 4.58 4.00 1a5cB1 CYS 184 HB2 -0.31 0.08 0.03 -0.04 2.97 2.73 1a5cB1 CYS 184 HB3 -0.09 0.38 -0.11 -0.04 2.97 3.11 1a5cB1 GLN 185 H -0.18 0.44 -0.23 -0.55 8.47 7.96 1a5cB1 GLN 185 HA -0.10 0.04 0.14 -0.75 4.36 3.68 1a5cB1 GLN 185 HB2 -0.13 0.07 0.08 -0.04 2.15 2.13 1a5cB1 GLN 185 HB3 -0.09 -0.09 0.03 -0.04 2.02 1.83 1a5cB1 GLN 185 HG2 -0.11 0.08 0.05 -0.04 2.40 2.37 1a5cB1 GLN 185 HG3 -0.18 0.41 0.19 -0.04 2.39 2.76 1a5cB1 GLN 185 HE21 -0.07 0.28 -0.26 -0.04 6.97 6.88 1a5cB1 GLN 185 HE22 -0.09 0.26 -0.04 -0.04 7.69 7.77 1a5cB1 GLN 186 H -0.11 0.39 -0.51 -0.55 8.47 7.70 1a5cB1 GLN 186 HA -0.08 -0.02 0.51 -0.75 4.36 4.02 1a5cB1 GLN 186 HB2 -0.08 0.28 0.27 -0.04 2.15 2.57 1a5cB1 GLN 186 HB3 -0.07 -0.14 0.04 -0.04 2.02 1.81 1a5cB1 GLN 186 HG2 -0.08 0.12 0.09 -0.04 2.40 2.48 1a5cB1 GLN 186 HG3 -0.07 -0.09 0.06 -0.04 2.39 2.25 1a5cB1 GLN 186 HE21 -0.04 -0.07 0.06 -0.04 6.97 6.87 1a5cB1 GLN 186 HE22 -0.05 -0.02 0.04 -0.04 7.69 7.61 1a5cB1 ASN 187 H -0.10 0.51 -0.21 -0.55 8.53 8.18 1a5cB1 ASN 187 HA -0.14 0.08 0.78 -0.75 4.76 4.73 1a5cB1 ASN 187 HB2 -0.07 0.05 0.16 -0.04 2.88 2.98 1a5cB1 ASN 187 HB3 -0.09 -0.07 0.07 -0.04 2.79 2.66 1a5cB1 ASN 187 HD21 -0.05 -0.18 0.03 -0.04 7.03 6.79 1a5cB1 ASN 187 HD22 -0.05 0.16 -0.05 -0.04 7.74 7.76 1a5cB1 ARG 188 H -0.17 0.28 -0.39 -0.55 8.46 7.63 1a5cB1 ARG 188 HA -0.16 0.02 0.25 -0.75 4.34 3.69 1a5cB1 ARG 188 HB2 -1.05 0.12 -0.01 -0.04 1.90 0.92 1a5cB1 ARG 188 HB3 -0.33 -0.06 0.14 -0.04 1.80 1.51 1a5cB1 ARG 188 HG2 -0.40 -0.11 -0.32 -0.04 1.67 0.80 1a5cB1 ARG 188 HG3 -0.80 -0.02 -0.11 -0.04 1.67 0.71 1a5cB1 ARG 188 HD2 -0.16 0.04 0.07 -0.04 3.22 3.14 1a5cB1 ARG 188 HD3 -0.15 -0.04 0.03 -0.04 3.22 3.02 1a5cB1 LEU 189 H -0.10 0.38 -0.73 -0.55 8.37 7.37 1a5cB1 LEU 189 HA 0.03 0.47 0.99 -0.75 4.35 5.08 1a5cB1 LEU 189 HB2 -0.01 -0.06 -0.04 -0.04 1.64 1.50 1a5cB1 LEU 189 HB3 0.06 -0.15 -0.35 -0.04 1.64 1.16 1a5cB1 LEU 189 HG 0.02 0.24 -0.15 -0.04 1.64 1.72 1a5cB1 LEU 189 HD13 0.13 -0.06 -0.14 -0.04 0.93 0.82 1a5cB1 LEU 189 HD23 0.13 0.07 -0.56 -0.04 0.89 0.49 1a5cB1 VAL 190 H 0.08 0.41 0.21 -0.55 8.24 8.39 1a5cB1 VAL 190 HA -0.02 0.25 0.31 -0.75 4.13 3.92 1a5cB1 VAL 190 HB 0.12 -0.12 0.05 -0.04 2.12 2.13 1a5cB1 VAL 190 HG13 -0.02 -0.00 -0.40 -0.04 0.97 0.50 1a5cB1 VAL 190 HG23 0.01 0.03 -0.07 -0.04 0.95 0.87 1a5cB1 PRO 191 HA 0.08 0.04 0.73 -0.51 4.44 4.78 1a5cB1 PRO 191 HB2 -0.48 -0.10 -0.09 -0.04 2.28 1.57 1a5cB1 PRO 191 HB3 -0.48 0.02 0.02 -0.04 2.02 1.54 1a5cB1 PRO 191 HG2 -0.16 -0.09 0.21 -0.04 2.03 1.95 1a5cB1 PRO 191 HG3 -0.26 0.12 0.14 -0.04 2.03 1.99 1a5cB1 PRO 191 HD2 -0.08 0.33 0.46 -0.04 3.68 4.36 1a5cB1 PRO 191 HD3 -0.12 0.25 0.26 -0.04 3.65 4.01 1a5cB1 ILE 192 H 0.29 0.35 0.12 -0.55 8.25 8.46 1a5cB1 ILE 192 HA 0.04 0.38 0.89 -0.75 4.18 4.74 1a5cB1 ILE 192 HB 0.20 -0.08 0.25 -0.04 1.89 2.21 1a5cB1 ILE 192 HG12 -0.03 0.07 -0.20 -0.04 1.49 1.28 1a5cB1 ILE 192 HG13 0.16 0.10 -0.15 -0.04 1.21 1.29 1a5cB1 ILE 192 HG23 0.05 -0.03 -0.27 -0.04 0.93 0.64 1a5cB1 ILE 192 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.57 1a5cB1 VAL 193 H 0.01 0.79 0.22 -0.55 8.24 8.71 1a5cB1 VAL 193 HA 0.19 -0.05 0.50 -0.75 4.13 4.02 1a5cB1 VAL 193 HB -0.12 0.04 0.19 -0.04 2.12 2.19 1a5cB1 VAL 193 HG13 -0.14 -0.03 -0.15 -0.04 0.97 0.60 1a5cB1 VAL 193 HG23 -0.12 0.04 -0.07 -0.04 0.95 0.76 1a5cB1 GLU 194 H 0.14 0.28 0.29 -0.55 8.60 8.75 1a5cB1 GLU 194 HA 0.04 0.33 1.12 -0.75 4.29 5.02 1a5cB1 GLU 194 HB2 0.09 0.03 0.06 -0.04 2.09 2.22 1a5cB1 GLU 194 HB3 0.09 0.00 0.50 -0.04 1.99 2.55 1a5cB1 GLU 194 HG2 0.06 -0.11 -0.12 -0.04 2.34 2.13 1a5cB1 GLU 194 HG3 0.06 0.28 0.06 -0.04 2.34 2.70 1a5cB1 PRO 195 HA 0.05 0.04 0.62 -0.51 4.44 4.64 1a5cB1 PRO 195 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 1a5cB1 PRO 195 HB3 -0.00 0.02 -0.07 -0.04 2.02 1.92 1a5cB1 PRO 195 HG2 0.01 -0.05 0.08 -0.04 2.03 2.03 1a5cB1 PRO 195 HG3 -0.04 0.08 -0.04 -0.04 2.03 1.99 1a5cB1 PRO 195 HD2 -0.01 0.19 -0.03 -0.04 3.68 3.80 1a5cB1 PRO 195 HD3 -0.03 0.14 -0.34 -0.04 3.65 3.37 1a5cB1 GLU 196 H 0.05 0.48 0.12 -0.55 8.60 8.69 1a5cB1 GLU 196 HA 0.04 0.07 0.68 -0.75 4.29 4.33 1a5cB1 GLU 196 HB2 0.05 0.04 0.02 -0.04 2.09 2.15 1a5cB1 GLU 196 HB3 0.04 0.16 0.22 -0.04 1.99 2.36 1a5cB1 GLU 196 HG2 0.03 -0.07 -0.55 -0.04 2.34 1.72 1a5cB1 GLU 196 HG3 0.04 0.01 -0.11 -0.04 2.34 2.24 1a5cB1 ILE 197 H 0.02 0.21 0.18 -0.55 8.25 8.11 1a5cB1 ILE 197 HA -0.01 0.08 0.71 -0.75 4.18 4.21 1a5cB1 ILE 197 HB -0.02 0.02 0.11 -0.04 1.89 1.96 1a5cB1 ILE 197 HG12 -0.01 -0.06 -0.19 -0.04 1.49 1.18 1a5cB1 ILE 197 HG13 0.00 0.10 -0.21 -0.04 1.21 1.07 1a5cB1 ILE 197 HG23 -0.09 -0.00 -0.29 -0.04 0.93 0.51 1a5cB1 ILE 197 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 1a5cB1 LEU 198 H 0.00 0.65 0.24 -0.55 8.37 8.71 1a5cB1 LEU 198 HA 0.02 -0.01 0.49 -0.75 4.35 4.10 1a5cB1 LEU 198 HB2 0.04 -0.01 0.24 -0.04 1.64 1.87 1a5cB1 LEU 198 HB3 0.08 -0.10 0.10 -0.04 1.64 1.68 1a5cB1 LEU 198 HG 0.03 0.30 0.15 -0.04 1.64 2.08 1a5cB1 LEU 198 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.92 1a5cB1 LEU 198 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1a5cB1 ALA 199 H -0.09 0.10 0.22 -0.55 8.40 8.08 1a5cB1 ALA 199 HA 0.09 0.16 0.35 -0.75 4.34 4.19 1a5cB1 ALA 199 HB3 -0.49 0.04 0.12 -0.04 1.41 1.04 1a5cB1 ASP 200 H 0.02 -0.07 -0.76 -0.55 8.40 7.04 1a5cB1 ASP 200 HA 0.29 -0.03 0.48 -0.75 4.63 4.62 1a5cB1 ASP 200 HB2 0.11 0.04 0.04 -0.04 2.71 2.85 1a5cB1 ASP 200 HB3 0.14 0.01 0.05 -0.04 2.70 2.87 1a5cB1 GLY 201 H 0.12 0.05 0.18 -0.55 8.43 8.24 1a5cB1 GLY 201 HA2 0.06 0.06 0.39 -0.51 4.01 4.01 1a5cB1 GLY 201 HA3 0.13 0.26 0.76 -0.51 4.01 4.65 1a5cB1 PRO 202 HA -0.08 -0.00 0.43 -0.51 4.44 4.27 1a5cB1 PRO 202 HB2 -0.01 0.04 0.05 -0.04 2.28 2.32 1a5cB1 PRO 202 HB3 -0.00 0.08 0.01 -0.04 2.02 2.06 1a5cB1 PRO 202 HG2 0.03 0.01 -0.06 -0.04 2.03 1.96 1a5cB1 PRO 202 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 1a5cB1 PRO 202 HD2 0.05 0.12 0.22 -0.04 3.68 4.03 1a5cB1 PRO 202 HD3 0.03 0.14 0.16 -0.04 3.65 3.93 1a5cB1 HIS 203 H -0.01 0.12 -0.46 -0.55 8.41 7.52 1a5cB1 HIS 203 HA -0.00 -0.02 0.39 -0.75 4.63 4.24 1a5cB1 HIS 203 HB2 -0.01 -0.02 0.02 -0.04 3.26 3.21 1a5cB1 HIS 203 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.13 1a5cB1 HIS 203 HD2 -0.03 0.09 0.01 -0.04 6.97 6.99 1a5cB1 HIS 203 HE1 -0.10 0.10 -0.26 -0.04 7.75 7.44 1a5cB1 SER 204 H 0.08 0.06 0.22 -0.55 8.46 8.27 1a5cB1 SER 204 HA -0.01 0.19 0.65 -0.75 4.49 4.56 1a5cB1 SER 204 HB2 0.02 0.01 0.20 -0.04 3.95 4.14 1a5cB1 SER 204 HB3 0.02 0.13 0.19 -0.04 3.93 4.23 1a5cB1 ILE 205 H 0.02 0.21 0.17 -0.55 8.25 8.10 1a5cB1 ILE 205 HA 0.06 0.36 0.09 -0.75 4.18 3.94 1a5cB1 ILE 205 HB 0.02 -0.02 -0.03 -0.04 1.89 1.81 1a5cB1 ILE 205 HG12 0.03 -0.00 -0.28 -0.04 1.49 1.20 1a5cB1 ILE 205 HG13 0.02 0.00 -0.57 -0.04 1.21 0.62 1a5cB1 ILE 205 HG23 0.04 0.00 -0.07 -0.04 0.93 0.86 1a5cB1 ILE 205 HD13 0.02 0.06 -0.13 -0.04 0.88 0.79 1a5cB1 GLU 206 H 0.04 0.03 -0.22 -0.55 8.60 7.91 1a5cB1 GLU 206 HA 0.04 0.15 0.31 -0.75 4.29 4.03 1a5cB1 GLU 206 HB2 0.03 0.04 -0.06 -0.04 2.09 2.06 1a5cB1 GLU 206 HB3 0.04 0.11 0.05 -0.04 1.99 2.15 1a5cB1 GLU 206 HG2 0.03 -0.16 0.07 -0.04 2.34 2.24 1a5cB1 GLU 206 HG3 0.03 0.10 0.03 -0.04 2.34 2.46 1a5cB1 VAL 207 H 0.05 0.02 -0.28 -0.55 8.24 7.49 1a5cB1 VAL 207 HA 0.02 0.08 0.39 -0.75 4.13 3.87 1a5cB1 VAL 207 HB 0.09 0.11 0.08 -0.04 2.12 2.36 1a5cB1 VAL 207 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.85 1a5cB1 VAL 207 HG23 0.04 -0.01 0.06 -0.04 0.95 0.99 1a5cB1 CYS 208 H 0.08 0.38 -0.32 -0.55 8.50 8.09 1a5cB1 CYS 208 HA -0.10 -0.01 0.31 -0.75 4.58 4.02 1a5cB1 CYS 208 HB2 0.16 0.07 0.08 -0.04 2.97 3.23 1a5cB1 CYS 208 HB3 0.04 0.06 0.08 -0.04 2.97 3.11 1a5cB1 ALA 209 H 0.01 0.45 -0.28 -0.55 8.40 8.04 1a5cB1 ALA 209 HA -0.01 0.05 0.31 -0.75 4.34 3.94 1a5cB1 ALA 209 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1a5cB1 VAL 210 H 0.00 0.44 -0.11 -0.55 8.24 8.02 1a5cB1 VAL 210 HA 0.00 0.06 0.36 -0.75 4.13 3.79 1a5cB1 VAL 210 HB -0.00 0.02 0.18 -0.04 2.12 2.28 1a5cB1 VAL 210 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 1a5cB1 VAL 210 HG23 0.01 0.08 0.04 -0.04 0.95 1.04 1a5cB1 VAL 211 H -0.02 0.67 -0.04 -0.55 8.24 8.29 1a5cB1 VAL 211 HA -0.02 0.00 0.37 -0.75 4.13 3.73 1a5cB1 VAL 211 HB -0.08 0.08 0.08 -0.04 2.12 2.16 1a5cB1 VAL 211 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 1a5cB1 VAL 211 HG23 -0.06 0.03 0.04 -0.04 0.95 0.92 1a5cB1 THR 212 H -0.02 0.66 -0.19 -0.55 8.28 8.17 1a5cB1 THR 212 HA -0.00 -0.05 0.36 -0.75 4.39 3.94 1a5cB1 THR 212 HB -0.00 0.08 0.10 -0.04 4.32 4.46 1a5cB1 THR 212 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.07 1a5cB1 GLN 213 H 0.00 0.68 -0.11 -0.55 8.47 8.50 1a5cB1 GLN 213 HA 0.02 0.09 0.32 -0.75 4.36 4.03 1a5cB1 GLN 213 HB2 0.00 0.08 0.15 -0.04 2.15 2.35 1a5cB1 GLN 213 HB3 0.01 0.06 0.18 -0.04 2.02 2.23 1a5cB1 GLN 213 HG2 0.02 -0.03 -0.11 -0.04 2.40 2.24 1a5cB1 GLN 213 HG3 0.01 0.10 0.02 -0.04 2.39 2.48 1a5cB1 GLN 213 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.84 1a5cB1 GLN 213 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 1a5cB1 LYS 214 H 0.01 0.51 -0.17 -0.55 8.42 8.22 1a5cB1 LYS 214 HA 0.03 0.01 0.35 -0.75 4.32 3.95 1a5cB1 LYS 214 HB2 0.01 0.00 0.10 -0.04 1.87 1.95 1a5cB1 LYS 214 HB3 0.01 0.14 0.21 -0.04 1.79 2.11 1a5cB1 LYS 214 HG2 0.03 -0.02 -0.24 -0.04 1.46 1.18 1a5cB1 LYS 214 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 1a5cB1 LYS 214 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1a5cB1 LYS 214 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1a5cB1 LYS 214 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1a5cB1 LYS 214 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1a5cB1 VAL 215 H 0.02 0.67 -0.01 -0.55 8.24 8.38 1a5cB1 VAL 215 HA 0.04 -0.08 0.33 -0.75 4.13 3.67 1a5cB1 VAL 215 HB 0.02 0.14 0.14 -0.04 2.12 2.38 1a5cB1 VAL 215 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 1a5cB1 VAL 215 HG23 0.00 0.09 0.03 -0.04 0.95 1.02 1a5cB1 LEU 216 H 0.05 0.74 -0.12 -0.55 8.37 8.49 1a5cB1 LEU 216 HA 0.08 -0.05 0.46 -0.75 4.35 4.09 1a5cB1 LEU 216 HB2 0.08 0.16 0.12 -0.04 1.64 1.97 1a5cB1 LEU 216 HB3 0.22 0.00 -0.03 -0.04 1.64 1.79 1a5cB1 LEU 216 HG 0.05 0.07 0.02 -0.04 1.64 1.73 1a5cB1 LEU 216 HD13 0.03 0.01 -0.12 -0.04 0.93 0.80 1a5cB1 LEU 216 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 1a5cB1 SER 217 H 0.08 0.63 -0.05 -0.55 8.46 8.58 1a5cB1 SER 217 HA 0.12 0.06 0.34 -0.75 4.49 4.26 1a5cB1 SER 217 HB2 0.05 0.11 0.16 -0.04 3.95 4.24 1a5cB1 SER 217 HB3 0.06 0.10 0.21 -0.04 3.93 4.26 1a5cB1 CYS 218 H 0.08 0.55 -0.16 -0.55 8.50 8.42 1a5cB1 CYS 218 HA 0.09 -0.00 0.45 -0.75 4.58 4.36 1a5cB1 CYS 218 HB2 0.09 0.07 0.07 -0.04 2.97 3.16 1a5cB1 CYS 218 HB3 0.09 0.07 0.06 -0.04 2.97 3.15 1a5cB1 VAL 219 H 0.05 0.59 -0.09 -0.55 8.24 8.25 1a5cB1 VAL 219 HA -0.01 -0.08 0.39 -0.75 4.13 3.68 1a5cB1 VAL 219 HB -0.15 0.13 0.23 -0.04 2.12 2.28 1a5cB1 VAL 219 HG13 -0.24 -0.02 -0.13 -0.04 0.97 0.53 1a5cB1 VAL 219 HG23 -0.01 0.13 0.03 -0.04 0.95 1.06 1a5cB1 PHE 220 H 0.13 0.72 0.07 -0.55 8.34 8.71 1a5cB1 PHE 220 HA -0.02 -0.03 0.37 -0.75 4.62 4.19 1a5cB1 PHE 220 HB2 0.00 0.15 0.11 -0.04 3.15 3.37 1a5cB1 PHE 220 HB3 0.00 -0.03 0.06 -0.04 3.06 3.05 1a5cB1 PHE 220 HD2 -0.02 0.02 -0.02 -0.04 7.28 7.22 1a5cB1 PHE 220 HE2 -0.07 -0.01 -0.06 -0.04 7.38 7.20 1a5cB1 PHE 220 HZ -0.13 0.01 -0.07 -0.04 7.32 7.10 1a5cB1 LYS 221 H 0.12 0.39 -0.55 -0.55 8.42 7.83 1a5cB1 LYS 221 HA 0.09 0.02 0.46 -0.75 4.32 4.13 1a5cB1 LYS 221 HB2 0.08 0.12 0.14 -0.04 1.87 2.17 1a5cB1 LYS 221 HB3 0.08 0.15 0.20 -0.04 1.79 2.19 1a5cB1 LYS 221 HG2 0.05 -0.04 0.01 -0.04 1.46 1.44 1a5cB1 LYS 221 HG3 0.07 -0.05 -0.13 -0.04 1.46 1.32 1a5cB1 LYS 221 HD2 0.06 -0.01 0.15 -0.04 1.69 1.85 1a5cB1 LYS 221 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 1a5cB1 LYS 221 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 1a5cB1 LYS 221 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.97 1a5cB1 ALA 222 H 0.06 0.55 0.03 -0.55 8.40 8.49 1a5cB1 ALA 222 HA 0.15 -0.02 0.40 -0.75 4.34 4.11 1a5cB1 ALA 222 HB3 0.07 0.02 0.01 -0.04 1.41 1.47 1a5cB1 LEU 223 H -0.06 0.60 -0.14 -0.55 8.37 8.23 1a5cB1 LEU 223 HA -0.16 -0.03 0.37 -0.75 4.35 3.77 1a5cB1 LEU 223 HB2 -0.07 0.11 0.14 -0.04 1.64 1.79 1a5cB1 LEU 223 HB3 -0.05 0.06 -0.05 -0.04 1.64 1.56 1a5cB1 LEU 223 HG -0.18 -0.02 -0.06 -0.04 1.64 1.34 1a5cB1 LEU 223 HD13 -0.22 0.00 -0.12 -0.04 0.93 0.55 1a5cB1 LEU 223 HD23 -0.39 -0.00 -0.10 -0.04 0.89 0.35 1a5cB1 GLN 224 H 0.02 0.52 -0.24 -0.55 8.47 8.23 1a5cB1 GLN 224 HA 0.00 0.00 0.41 -0.75 4.36 4.02 1a5cB1 GLN 224 HB2 0.06 0.20 0.26 -0.04 2.15 2.63 1a5cB1 GLN 224 HB3 0.04 0.01 0.12 -0.04 2.02 2.14 1a5cB1 GLN 224 HG2 0.03 -0.02 0.05 -0.04 2.40 2.43 1a5cB1 GLN 224 HG3 0.04 -0.02 0.04 -0.04 2.39 2.40 1a5cB1 GLN 224 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1a5cB1 GLN 224 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.66 1a5cB1 GLU 225 H 0.03 0.60 -0.01 -0.55 8.60 8.67 1a5cB1 GLU 225 HA 0.04 -0.04 0.29 -0.75 4.29 3.83 1a5cB1 GLU 225 HB2 0.14 0.10 0.14 -0.04 2.09 2.43 1a5cB1 GLU 225 HB3 0.24 -0.09 0.02 -0.04 1.99 2.12 1a5cB1 GLU 225 HG2 0.09 -0.06 0.04 -0.04 2.34 2.37 1a5cB1 GLU 225 HG3 0.11 0.30 0.04 -0.04 2.34 2.75 1a5cB1 ASN 226 H -0.13 0.42 -0.45 -0.55 8.53 7.82 1a5cB1 ASN 226 HA -0.16 0.08 0.80 -0.75 4.76 4.73 1a5cB1 ASN 226 HB2 -0.30 0.04 0.01 -0.04 2.88 2.59 1a5cB1 ASN 226 HB3 -0.31 -0.03 -0.02 -0.04 2.79 2.40 1a5cB1 ASN 226 HD21 -1.81 -0.14 -0.09 -0.04 7.03 4.94 1a5cB1 ASN 226 HD22 -0.48 0.65 -0.02 -0.04 7.74 7.85 1a5cB1 GLY 227 H -0.08 0.43 -0.07 -0.55 8.43 8.16 1a5cB1 GLY 227 HA2 -0.05 0.01 0.27 -0.51 4.01 3.73 1a5cB1 GLY 227 HA3 -0.07 0.07 0.61 -0.51 4.01 4.12 1a5cB1 VAL 228 H -0.10 0.53 0.07 -0.55 8.24 8.19 1a5cB1 VAL 228 HA -0.12 0.10 0.43 -0.75 4.13 3.79 1a5cB1 VAL 228 HB -0.11 -0.06 0.07 -0.04 2.12 1.98 1a5cB1 VAL 228 HG13 -0.13 0.00 -0.34 -0.04 0.97 0.46 1a5cB1 VAL 228 HG23 -0.21 -0.02 -0.17 -0.04 0.95 0.51 1a5cB1 LEU 229 H -0.07 0.24 0.10 -0.55 8.37 8.09 1a5cB1 LEU 229 HA -0.03 -0.00 0.33 -0.75 4.35 3.90 1a5cB1 LEU 229 HB2 -0.04 0.09 0.10 -0.04 1.64 1.74 1a5cB1 LEU 229 HB3 -0.05 0.06 0.13 -0.04 1.64 1.74 1a5cB1 LEU 229 HG -0.02 -0.21 -0.23 -0.04 1.64 1.14 1a5cB1 LEU 229 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1a5cB1 LEU 229 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 1a5cB1 LEU 230 H 0.01 0.16 0.18 -0.55 8.37 8.18 1a5cB1 LEU 230 HA 0.03 0.05 0.18 -0.75 4.35 3.86 1a5cB1 LEU 230 HB2 0.04 -0.09 0.02 -0.04 1.64 1.57 1a5cB1 LEU 230 HB3 0.08 0.06 -0.32 -0.04 1.64 1.42 1a5cB1 LEU 230 HG 0.09 0.04 0.02 -0.04 1.64 1.75 1a5cB1 LEU 230 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.97 1a5cB1 LEU 230 HD23 0.20 0.00 -0.08 -0.04 0.89 0.96 1a5cB1 GLU 231 H 0.00 -0.05 -0.25 -0.55 8.60 7.76 1a5cB1 GLU 231 HA 0.01 0.40 0.47 -0.75 4.29 4.42 1a5cB1 GLU 231 HB2 -0.01 -0.08 -0.03 -0.04 2.09 1.93 1a5cB1 GLU 231 HB3 -0.00 0.01 0.10 -0.04 1.99 2.06 1a5cB1 GLU 231 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 1a5cB1 GLU 231 HG3 0.01 0.21 0.08 -0.04 2.34 2.60 1a5cB1 GLY 232 H -0.02 0.33 -0.68 -0.55 8.43 7.51 1a5cB1 GLY 232 HA2 -0.02 0.25 0.52 -0.51 4.01 4.25 1a5cB1 GLY 232 HA3 -0.03 -0.13 0.17 -0.51 4.01 3.51 1a5cB1 ALA 233 H -0.02 0.50 -0.10 -0.55 8.40 8.23 1a5cB1 ALA 233 HA -0.05 0.05 0.57 -0.75 4.34 4.15 1a5cB1 ALA 233 HB3 -0.07 0.00 -0.04 -0.04 1.41 1.26 1a5cB1 LEU 234 H -0.04 0.65 0.38 -0.55 8.37 8.80 1a5cB1 LEU 234 HA -0.05 0.20 0.78 -0.75 4.35 4.53 1a5cB1 LEU 234 HB2 -0.08 -0.11 -0.12 -0.04 1.64 1.29 1a5cB1 LEU 234 HB3 -0.11 0.01 -0.01 -0.04 1.64 1.49 1a5cB1 LEU 234 HG -0.09 -0.04 -0.50 -0.04 1.64 0.97 1a5cB1 LEU 234 HD13 -0.21 -0.00 -0.20 -0.04 0.93 0.48 1a5cB1 LEU 234 HD23 -0.08 0.08 0.03 -0.04 0.89 0.88 1a5cB1 LEU 235 H -0.10 0.49 0.29 -0.55 8.37 8.51 1a5cB1 LEU 235 HA -0.07 0.17 1.01 -0.75 4.35 4.70 1a5cB1 LEU 235 HB2 -0.05 -0.01 -0.08 -0.04 1.64 1.46 1a5cB1 LEU 235 HB3 -0.09 0.04 0.09 -0.04 1.64 1.64 1a5cB1 LEU 235 HG -0.08 -0.02 -0.26 -0.04 1.64 1.25 1a5cB1 LEU 235 HD13 -0.23 0.03 -0.02 -0.04 0.93 0.66 1a5cB1 LEU 235 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.81 1a5cB1 LYS 236 H -0.03 0.52 -0.01 -0.55 8.42 8.35 1a5cB1 LYS 236 HA -0.07 0.42 0.81 -0.75 4.32 4.73 1a5cB1 LYS 236 HB2 0.01 -0.01 -0.16 -0.04 1.87 1.67 1a5cB1 LYS 236 HB3 0.04 -0.13 0.01 -0.04 1.79 1.67 1a5cB1 LYS 236 HG2 0.08 -0.16 -0.17 -0.04 1.46 1.17 1a5cB1 LYS 236 HG3 0.06 0.42 -0.11 -0.04 1.46 1.79 1a5cB1 LYS 236 HD2 0.08 0.02 -0.09 -0.04 1.69 1.66 1a5cB1 LYS 236 HD3 0.08 -0.13 -0.06 -0.04 1.68 1.53 1a5cB1 LYS 236 HE2 0.11 -0.21 -0.05 -0.04 2.99 2.80 1a5cB1 LYS 236 HE3 0.14 0.18 -0.08 -0.04 2.99 3.20 1a5cB1 PRO 237 HA 0.04 0.11 0.70 -0.51 4.44 4.78 1a5cB1 PRO 237 HB2 0.06 0.06 0.04 -0.04 2.28 2.40 1a5cB1 PRO 237 HB3 0.00 -0.00 -0.02 -0.04 2.02 1.96 1a5cB1 PRO 237 HG2 0.12 0.06 -0.24 -0.04 2.03 1.93 1a5cB1 PRO 237 HG3 -0.09 0.05 -0.10 -0.04 2.03 1.84 1a5cB1 PRO 237 HD2 -0.23 0.11 -0.15 -0.04 3.68 3.37 1a5cB1 PRO 237 HD3 -0.14 0.10 -0.44 -0.04 3.65 3.13 1a5cB1 ASN 238 H 0.07 0.11 0.15 -0.55 8.53 8.31 1a5cB1 ASN 238 HA 0.12 0.03 0.49 -0.75 4.76 4.64 1a5cB1 ASN 238 HB2 0.03 0.05 0.17 -0.04 2.88 3.09 1a5cB1 ASN 238 HB3 0.04 -0.15 0.15 -0.04 2.79 2.79 1a5cB1 ASN 238 HD21 0.00 -0.07 -0.09 -0.04 7.03 6.83 1a5cB1 ASN 238 HD22 0.01 0.29 -0.06 -0.04 7.74 7.93 1a5cB1 MET 239 H 0.03 0.07 0.14 -0.55 8.47 8.16 1a5cB1 MET 239 HA -0.07 0.23 0.64 -0.75 4.52 4.57 1a5cB1 MET 239 HB2 -0.10 -0.09 -0.09 -0.04 2.15 1.83 1a5cB1 MET 239 HB3 -0.25 0.04 0.00 -0.04 2.03 1.78 1a5cB1 MET 239 HG2 -0.66 0.12 -0.08 -0.04 2.63 1.96 1a5cB1 MET 239 HG3 -0.06 0.04 0.02 -0.04 2.56 2.52 1a5cB1 MET 239 HE3 -0.33 0.02 -0.11 -0.04 2.10 1.65 1a5cB1 VAL 240 H -0.06 0.21 0.05 -0.55 8.24 7.90 1a5cB1 VAL 240 HA -0.00 0.11 0.55 -0.75 4.13 4.02 1a5cB1 VAL 240 HB -0.02 0.02 0.13 -0.04 2.12 2.20 1a5cB1 VAL 240 HG13 0.00 -0.05 -0.20 -0.04 0.97 0.68 1a5cB1 VAL 240 HG23 -0.01 0.05 -0.16 -0.04 0.95 0.78 1a5cB1 THR 241 H 0.01 0.32 0.16 -0.55 8.28 8.21 1a5cB1 THR 241 HA -0.01 0.11 0.81 -0.75 4.39 4.55 1a5cB1 THR 241 HB -0.03 -0.02 0.08 -0.04 4.32 4.31 1a5cB1 THR 241 HG23 -0.03 -0.02 -0.30 -0.04 1.22 0.82 1a5cB1 ALA 242 H -0.03 0.09 0.11 -0.55 8.40 8.03 1a5cB1 ALA 242 HA -0.02 0.01 0.34 -0.75 4.34 3.92 1a5cB1 ALA 242 HB3 -0.05 -0.01 0.17 -0.04 1.41 1.47 1a5cB1 GLY 243 H -0.39 0.55 0.23 -0.55 8.43 8.28 1a5cB1 GLY 243 HA2 -0.73 0.31 0.62 -0.51 4.01 3.70 1a5cB1 GLY 243 HA3 -0.87 0.03 0.33 -0.51 4.01 3.00 1a5cB1 TYR 244 H -0.28 0.55 0.31 -0.55 8.29 8.32 1a5cB1 TYR 244 HA -0.05 0.07 0.26 -0.75 4.56 4.08 1a5cB1 TYR 244 HB2 -0.02 -0.17 0.14 -0.04 3.06 2.96 1a5cB1 TYR 244 HB3 -0.02 0.01 0.03 -0.04 2.98 2.96 1a5cB1 TYR 244 HD2 -0.01 -0.03 -0.02 -0.04 7.15 7.06 1a5cB1 TYR 244 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 1a5cB1 GLU 245 H -0.03 0.26 -0.59 -0.55 8.60 7.70 1a5cB1 GLU 245 HA 0.02 0.25 0.85 -0.75 4.29 4.66 1a5cB1 GLU 245 HB2 -0.00 -0.11 -0.22 -0.04 2.09 1.72 1a5cB1 GLU 245 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1a5cB1 GLU 245 HG2 0.03 0.10 -0.12 -0.04 2.34 2.31 1a5cB1 GLU 245 HG3 0.06 -0.13 -0.24 -0.04 2.34 1.99 1a5cB1 CYS 246 H -0.08 0.52 -0.12 -0.55 8.50 8.28 1a5cB1 CYS 246 HA -0.03 -0.01 0.51 -0.75 4.58 4.29 1a5cB1 CYS 246 HB2 -0.12 0.11 -0.02 -0.04 2.97 2.90 1a5cB1 CYS 246 HB3 -0.08 0.09 0.21 -0.04 2.97 3.15 1a5cB1 THR 247 H -0.01 0.19 0.31 -0.55 8.28 8.22 1a5cB1 THR 247 HA -0.00 0.11 0.31 -0.75 4.39 4.06 1a5cB1 THR 247 HB 0.00 -0.02 0.09 -0.04 4.32 4.35 1a5cB1 THR 247 HG23 0.00 0.05 0.08 -0.04 1.22 1.31 1a5cB1 ALA 248 H -0.01 -0.04 -0.51 -0.55 8.40 7.29 1a5cB1 ALA 248 HA 0.00 0.04 0.48 -0.75 4.34 4.10 1a5cB1 ALA 248 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1a5cB1 LYS 249 H 0.00 0.14 0.22 -0.55 8.42 8.23 1a5cB1 LYS 249 HA 0.00 0.09 0.55 -0.75 4.32 4.21 1a5cB1 LYS 249 HB2 0.00 -0.05 0.22 -0.04 1.87 2.00 1a5cB1 LYS 249 HB3 0.01 0.01 0.06 -0.04 1.79 1.82 1a5cB1 LYS 249 HG2 0.00 0.16 0.13 -0.04 1.46 1.71 1a5cB1 LYS 249 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 1a5cB1 LYS 249 HD2 0.00 -0.03 0.03 -0.04 1.69 1.64 1a5cB1 LYS 249 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1a5cB1 LYS 249 HE2 0.00 0.05 -0.01 -0.04 2.99 3.00 1a5cB1 LYS 249 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 1a5cB1 THR 250 H 0.00 0.24 0.28 -0.55 8.28 8.25 1a5cB1 THR 250 HA 0.01 0.11 0.79 -0.75 4.39 4.55 1a5cB1 THR 250 HB 0.01 0.01 0.09 -0.04 4.32 4.38 1a5cB1 THR 250 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 1a5cB1 THR 251 H 0.02 0.09 0.19 -0.55 8.28 8.03 1a5cB1 THR 251 HA 0.01 0.30 0.90 -0.75 4.39 4.84 1a5cB1 THR 251 HB 0.02 0.05 0.17 -0.04 4.32 4.51 1a5cB1 THR 251 HG23 0.01 0.05 -0.01 -0.04 1.22 1.24 1a5cB1 THR 252 H 0.02 0.25 0.18 -0.55 8.28 8.18 1a5cB1 THR 252 HA 0.02 0.08 0.43 -0.75 4.39 4.17 1a5cB1 THR 252 HB 0.02 0.00 0.11 -0.04 4.32 4.42 1a5cB1 THR 252 HG23 0.03 0.03 -0.03 -0.04 1.22 1.20 1a5cB1 GLN 253 H 0.03 0.00 -0.24 -0.55 8.47 7.72 1a5cB1 GLN 253 HA 0.05 0.22 0.39 -0.75 4.36 4.27 1a5cB1 GLN 253 HB2 0.02 -0.14 0.08 -0.04 2.15 2.07 1a5cB1 GLN 253 HB3 0.03 0.09 -0.04 -0.04 2.02 2.05 1a5cB1 GLN 253 HG2 0.01 0.05 0.03 -0.04 2.40 2.44 1a5cB1 GLN 253 HG3 0.03 0.13 0.04 -0.04 2.39 2.55 1a5cB1 GLN 253 HE21 0.02 -0.02 0.01 -0.04 6.97 6.95 1a5cB1 GLN 253 HE22 0.03 0.13 0.00 -0.04 7.69 7.81 1a5cB1 ASP 254 H 0.05 0.01 -0.25 -0.55 8.40 7.66 1a5cB1 ASP 254 HA 0.13 0.06 0.38 -0.75 4.63 4.45 1a5cB1 ASP 254 HB2 0.04 0.18 0.20 -0.04 2.71 3.08 1a5cB1 ASP 254 HB3 0.07 -0.01 0.02 -0.04 2.70 2.74 1a5cB1 VAL 255 H 0.04 0.33 -0.10 -0.55 8.24 7.96 1a5cB1 VAL 255 HA 0.01 0.19 0.41 -0.75 4.13 3.99 1a5cB1 VAL 255 HB 0.00 0.08 0.18 -0.04 2.12 2.34 1a5cB1 VAL 255 HG13 -0.06 0.03 -0.14 -0.04 0.97 0.76 1a5cB1 VAL 255 HG23 -0.00 0.02 0.04 -0.04 0.95 0.96 1a5cB1 GLY 256 H 0.05 0.50 -0.26 -0.55 8.43 8.17 1a5cB1 GLY 256 HA2 0.01 -0.00 0.24 -0.51 4.01 3.74 1a5cB1 GLY 256 HA3 0.07 0.15 0.12 -0.51 4.01 3.84 1a5cB1 PHE 257 H 0.22 0.51 -0.04 -0.55 8.34 8.47 1a5cB1 PHE 257 HA 0.06 0.11 0.46 -0.75 4.62 4.50 1a5cB1 PHE 257 HB2 0.04 0.03 0.13 -0.04 3.15 3.31 1a5cB1 PHE 257 HB3 0.03 -0.09 0.24 -0.04 3.06 3.20 1a5cB1 PHE 257 HD2 0.04 0.00 0.02 -0.04 7.28 7.30 1a5cB1 PHE 257 HE2 0.04 -0.00 -0.02 -0.04 7.38 7.35 1a5cB1 PHE 257 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 1a5cB1 LEU 258 H 0.12 0.45 0.09 -0.55 8.37 8.49 1a5cB1 LEU 258 HA -0.29 -0.04 0.34 -0.75 4.35 3.60 1a5cB1 LEU 258 HB2 0.02 0.20 0.11 -0.04 1.64 1.93 1a5cB1 LEU 258 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.51 1a5cB1 LEU 258 HG 0.02 -0.04 -0.00 -0.04 1.64 1.57 1a5cB1 LEU 258 HD13 0.19 0.01 0.03 -0.04 0.93 1.12 1a5cB1 LEU 258 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.73 1a5cB1 THR 259 H -0.03 0.62 -0.17 -0.55 8.28 8.15 1a5cB1 THR 259 HA -0.03 -0.09 0.36 -0.75 4.39 3.88 1a5cB1 THR 259 HB -0.06 0.20 0.16 -0.04 4.32 4.57 1a5cB1 THR 259 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 1a5cB1 VAL 260 H -0.02 0.60 -0.00 -0.55 8.24 8.27 1a5cB1 VAL 260 HA 0.02 0.02 0.43 -0.75 4.13 3.84 1a5cB1 VAL 260 HB 0.05 0.06 0.28 -0.04 2.12 2.47 1a5cB1 VAL 260 HG13 0.19 -0.01 0.00 -0.04 0.97 1.12 1a5cB1 VAL 260 HG23 0.06 0.06 0.18 -0.04 0.95 1.21 1a5cB1 ARG 261 H -0.21 0.58 -0.16 -0.55 8.46 8.11 1a5cB1 ARG 261 HA -0.08 0.03 0.38 -0.75 4.34 3.92 1a5cB1 ARG 261 HB2 -0.65 0.01 0.05 -0.04 1.90 1.27 1a5cB1 ARG 261 HB3 -0.29 0.06 0.21 -0.04 1.80 1.73 1a5cB1 ARG 261 HG2 -0.09 -0.00 -0.22 -0.04 1.67 1.31 1a5cB1 ARG 261 HG3 -0.14 -0.00 -0.01 -0.04 1.67 1.48 1a5cB1 ARG 261 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.05 1a5cB1 ARG 261 HD3 -0.29 -0.04 -0.03 -0.04 3.22 2.82 1a5cB1 THR 262 H -0.09 0.62 0.11 -0.55 8.28 8.38 1a5cB1 THR 262 HA -0.02 -0.03 0.29 -0.75 4.39 3.88 1a5cB1 THR 262 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 1a5cB1 THR 262 HG23 -0.04 0.00 0.07 -0.04 1.22 1.22 1a5cB1 LEU 263 H -0.02 0.46 -0.51 -0.55 8.37 7.75 1a5cB1 LEU 263 HA -0.10 -0.01 0.55 -0.75 4.35 4.03 1a5cB1 LEU 263 HB2 -0.09 0.20 0.17 -0.04 1.64 1.88 1a5cB1 LEU 263 HB3 -0.60 0.01 -0.01 -0.04 1.64 1.00 1a5cB1 LEU 263 HG -0.05 0.00 -0.02 -0.04 1.64 1.53 1a5cB1 LEU 263 HD13 -0.30 -0.00 -0.07 -0.04 0.93 0.52 1a5cB1 LEU 263 HD23 -0.27 -0.02 -0.04 -0.04 0.89 0.51 1a5cB1 ARG 264 H 0.16 0.63 0.14 -0.55 8.46 8.84 1a5cB1 ARG 264 HA 0.49 0.07 0.43 -0.75 4.34 4.57 1a5cB1 ARG 264 HB2 0.10 0.03 0.18 -0.04 1.90 2.17 1a5cB1 ARG 264 HB3 0.11 -0.09 0.08 -0.04 1.80 1.86 1a5cB1 ARG 264 HG2 0.33 -0.03 0.11 -0.04 1.67 2.03 1a5cB1 ARG 264 HG3 0.27 0.44 0.19 -0.04 1.67 2.54 1a5cB1 ARG 264 HD2 0.17 0.04 0.01 -0.04 3.22 3.41 1a5cB1 ARG 264 HD3 0.09 -0.09 -0.01 -0.04 3.22 3.17 1a5cB1 ARG 265 H 0.05 0.44 -0.35 -0.55 8.46 8.05 1a5cB1 ARG 265 HA 0.03 0.04 0.47 -0.75 4.34 4.12 1a5cB1 ARG 265 HB2 0.01 0.07 -0.01 -0.04 1.90 1.93 1a5cB1 ARG 265 HB3 0.01 -0.10 0.07 -0.04 1.80 1.74 1a5cB1 ARG 265 HG2 0.02 0.01 -0.06 -0.04 1.67 1.60 1a5cB1 ARG 265 HG3 -0.01 -0.05 -0.32 -0.04 1.67 1.24 1a5cB1 ARG 265 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1a5cB1 ARG 265 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 1a5cB1 THR 266 H 0.02 0.36 -0.44 -0.55 8.28 7.66 1a5cB1 THR 266 HA -0.03 0.16 1.02 -0.75 4.39 4.80 1a5cB1 THR 266 HB 0.04 -0.13 -0.08 -0.04 4.32 4.10 1a5cB1 THR 266 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.08 1a5cB1 VAL 267 H -0.06 0.71 0.20 -0.55 8.24 8.54 1a5cB1 VAL 267 HA -0.91 0.13 0.84 -0.75 4.13 3.44 1a5cB1 VAL 267 HB -0.35 0.04 0.07 -0.04 2.12 1.85 1a5cB1 VAL 267 HG13 -0.36 0.03 -0.21 -0.04 0.97 0.40 1a5cB1 VAL 267 HG23 -0.30 -0.03 -0.03 -0.04 0.95 0.54 1a5cB1 PRO 268 HA -0.01 0.12 0.41 -0.51 4.44 4.46 1a5cB1 PRO 268 HB2 -0.03 -0.10 0.02 -0.04 2.28 2.13 1a5cB1 PRO 268 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 1a5cB1 PRO 268 HG2 -0.10 -0.01 0.07 -0.04 2.03 1.95 1a5cB1 PRO 268 HG3 -0.13 0.07 0.04 -0.04 2.03 1.97 1a5cB1 PRO 268 HD2 -0.85 0.02 0.20 -0.04 3.68 3.01 1a5cB1 PRO 268 HD3 -0.83 0.42 0.36 -0.04 3.65 3.57 1a5cB1 PRO 269 HA -0.06 0.20 0.34 -0.51 4.44 4.42 1a5cB1 PRO 269 HB2 -0.07 -0.06 0.02 -0.04 2.28 2.13 1a5cB1 PRO 269 HB3 -0.18 0.09 0.09 -0.04 2.02 1.98 1a5cB1 PRO 269 HG2 -0.11 -0.03 0.08 -0.04 2.03 1.93 1a5cB1 PRO 269 HG3 -0.22 0.10 0.08 -0.04 2.03 1.96 1a5cB1 PRO 269 HD2 -0.03 0.01 0.19 -0.04 3.68 3.81 1a5cB1 PRO 269 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 1a5cB1 ALA 270 H 0.03 -0.01 -0.44 -0.55 8.40 7.43 1a5cB1 ALA 270 HA 0.02 0.08 0.28 -0.75 4.34 3.97 1a5cB1 ALA 270 HB3 0.02 -0.04 -0.02 -0.04 1.41 1.33 1a5cB1 LEU 271 H 0.14 0.35 -0.59 -0.55 8.37 7.72 1a5cB1 LEU 271 HA 0.08 0.22 0.40 -0.75 4.35 4.30 1a5cB1 LEU 271 HB2 0.12 -0.08 -0.02 -0.04 1.64 1.62 1a5cB1 LEU 271 HB3 0.13 0.04 -0.04 -0.04 1.64 1.72 1a5cB1 LEU 271 HG 0.31 -0.10 -0.09 -0.04 1.64 1.72 1a5cB1 LEU 271 HD13 -0.06 -0.08 -0.17 -0.04 0.93 0.59 1a5cB1 LEU 271 HD23 0.10 0.02 -0.13 -0.04 0.89 0.84 1a5cB1 PRO 272 HA 0.05 0.04 0.41 -0.51 4.44 4.44 1a5cB1 PRO 272 HB2 -0.02 -0.03 0.11 -0.04 2.28 2.29 1a5cB1 PRO 272 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.90 1a5cB1 PRO 272 HG2 -0.01 0.04 0.08 -0.04 2.03 2.09 1a5cB1 PRO 272 HG3 0.01 0.01 0.17 -0.04 2.03 2.17 1a5cB1 PRO 272 HD2 0.02 0.28 0.32 -0.04 3.68 4.26 1a5cB1 PRO 272 HD3 0.03 0.24 0.35 -0.04 3.65 4.23 1a5cB1 GLY 273 H -0.02 0.24 0.03 -0.55 8.43 8.13 1a5cB1 GLY 273 HA2 0.04 0.08 0.68 -0.51 4.01 4.30 1a5cB1 GLY 273 HA3 -0.05 0.03 0.30 -0.51 4.01 3.78 1a5cB1 VAL 274 H -0.23 0.99 0.37 -0.55 8.24 8.83 1a5cB1 VAL 274 HA -0.31 0.16 0.84 -0.75 4.13 4.07 1a5cB1 VAL 274 HB -0.66 0.00 0.23 -0.04 2.12 1.65 1a5cB1 VAL 274 HG13 -0.87 -0.03 -0.17 -0.04 0.97 -0.13 1a5cB1 VAL 274 HG23 -0.67 -0.00 -0.12 -0.04 0.95 0.11 1a5cB1 VAL 275 H -0.22 0.56 0.13 -0.55 8.24 8.15 1a5cB1 VAL 275 HA -0.22 0.13 0.42 -0.75 4.13 3.71 1a5cB1 VAL 275 HB -0.13 -0.06 -0.32 -0.04 2.12 1.57 1a5cB1 VAL 275 HG13 -0.21 0.02 -0.26 -0.04 0.97 0.48 1a5cB1 VAL 275 HG23 -0.08 -0.01 -0.16 -0.04 0.95 0.65 1a5cB1 PHE 276 H -0.14 0.71 0.02 -0.55 8.34 8.37 1a5cB1 PHE 276 HA 0.04 0.21 0.33 -0.75 4.62 4.44 1a5cB1 PHE 276 HB2 0.07 0.05 0.05 -0.04 3.15 3.28 1a5cB1 PHE 276 HB3 0.18 -0.12 -0.10 -0.04 3.06 2.97 1a5cB1 PHE 276 HD2 0.01 0.15 -0.15 -0.04 7.28 7.25 1a5cB1 PHE 276 HE2 -0.05 0.04 -0.07 -0.04 7.38 7.26 1a5cB1 PHE 276 HZ -0.12 0.01 -0.09 -0.04 7.32 7.09 1a5cB1 LEU 277 H 0.34 0.39 0.11 -0.55 8.37 8.66 1a5cB1 LEU 277 HA 0.37 0.15 0.80 -0.75 4.35 4.92 1a5cB1 LEU 277 HB2 0.14 -0.19 -0.00 -0.04 1.64 1.55 1a5cB1 LEU 277 HB3 0.15 0.20 -0.15 -0.04 1.64 1.80 1a5cB1 LEU 277 HG 0.14 0.21 -0.31 -0.04 1.64 1.64 1a5cB1 LEU 277 HD13 0.08 -0.05 -0.25 -0.04 0.93 0.66 1a5cB1 LEU 277 HD23 0.08 0.03 -0.21 -0.04 0.89 0.74 1a5cB1 SER 278 H 0.10 0.08 0.10 -0.55 8.46 8.20 1a5cB1 SER 278 HA -0.21 0.17 0.45 -0.75 4.49 4.15 1a5cB1 SER 278 HB2 -0.28 0.10 -0.07 -0.04 3.95 3.66 1a5cB1 SER 278 HB3 -0.99 0.08 0.04 -0.04 3.93 3.02 1a5cB1 GLY 279 H 0.02 0.04 -0.05 -0.55 8.43 7.90 1a5cB1 GLY 279 HA2 0.05 0.04 0.29 -0.51 4.01 3.88 1a5cB1 GLY 279 HA3 0.05 0.10 0.47 -0.51 4.01 4.12 1a5cB1 GLY 280 H 0.13 0.19 0.17 -0.55 8.43 8.38 1a5cB1 GLY 280 HA2 0.05 0.18 0.79 -0.51 4.01 4.51 1a5cB1 GLY 280 HA3 0.21 -0.01 0.33 -0.51 4.01 4.03 1a5cB1 GLN 281 H -0.01 0.33 -0.40 -0.55 8.47 7.84 1a5cB1 GLN 281 HA 0.02 0.09 0.67 -0.75 4.36 4.39 1a5cB1 GLN 281 HB2 -0.12 -0.06 0.00 -0.04 2.15 1.93 1a5cB1 GLN 281 HB3 -0.06 -0.07 -0.05 -0.04 2.02 1.79 1a5cB1 GLN 281 HG2 -0.01 -0.04 -0.02 -0.04 2.40 2.29 1a5cB1 GLN 281 HG3 -0.01 0.17 0.13 -0.04 2.39 2.64 1a5cB1 GLN 281 HE21 -0.04 0.03 0.00 -0.04 6.97 6.91 1a5cB1 GLN 281 HE22 -0.03 0.19 0.13 -0.04 7.69 7.94 1a5cB1 SER 282 H -0.02 0.12 0.14 -0.55 8.46 8.16 1a5cB1 SER 282 HA -0.03 0.13 0.40 -0.75 4.49 4.22 1a5cB1 SER 282 HB2 -0.02 0.02 0.06 -0.04 3.95 3.98 1a5cB1 SER 282 HB3 -0.01 0.14 0.11 -0.04 3.93 4.12 1a5cB1 GLU 283 H -0.04 0.18 0.13 -0.55 8.60 8.31 1a5cB1 GLU 283 HA -0.11 0.03 0.34 -0.75 4.29 3.79 1a5cB1 GLU 283 HB2 -0.03 0.00 0.13 -0.04 2.09 2.16 1a5cB1 GLU 283 HB3 -0.05 0.19 0.07 -0.04 1.99 2.15 1a5cB1 GLU 283 HG2 -0.04 -0.02 0.07 -0.04 2.34 2.32 1a5cB1 GLU 283 HG3 -0.03 -0.08 0.11 -0.04 2.34 2.30 1a5cB1 GLU 284 H -0.02 0.10 -0.24 -0.55 8.60 7.89 1a5cB1 GLU 284 HA -0.03 0.17 0.29 -0.75 4.29 3.97 1a5cB1 GLU 284 HB2 0.02 0.16 -0.05 -0.04 2.09 2.18 1a5cB1 GLU 284 HB3 0.01 -0.11 0.03 -0.04 1.99 1.88 1a5cB1 GLU 284 HG2 0.06 -0.03 -0.06 -0.04 2.34 2.27 1a5cB1 GLU 284 HG3 0.08 -0.04 -0.18 -0.04 2.34 2.15 1a5cB1 GLU 285 H -0.02 0.01 -0.18 -0.55 8.60 7.86 1a5cB1 GLU 285 HA 0.00 0.01 0.33 -0.75 4.29 3.87 1a5cB1 GLU 285 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 1a5cB1 GLU 285 HB3 -0.03 0.01 0.12 -0.04 1.99 2.04 1a5cB1 GLU 285 HG2 -0.02 0.04 -0.15 -0.04 2.34 2.17 1a5cB1 GLU 285 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.34 1a5cB1 ALA 286 H -0.10 0.62 -0.31 -0.55 8.40 8.06 1a5cB1 ALA 286 HA -0.09 -0.00 0.29 -0.75 4.34 3.78 1a5cB1 ALA 286 HB3 -0.45 0.03 -0.05 -0.04 1.41 0.89 1a5cB1 SER 287 H -0.09 0.42 -0.24 -0.55 8.46 8.01 1a5cB1 SER 287 HA -0.09 0.04 0.33 -0.75 4.49 4.02 1a5cB1 SER 287 HB2 -0.24 0.04 0.18 -0.04 3.95 3.89 1a5cB1 SER 287 HB3 -0.75 -0.02 -0.08 -0.04 3.93 3.03 1a5cB1 VAL 288 H 0.01 0.70 0.05 -0.55 8.24 8.45 1a5cB1 VAL 288 HA 0.15 0.05 0.32 -0.75 4.13 3.90 1a5cB1 VAL 288 HB 0.04 0.00 0.17 -0.04 2.12 2.29 1a5cB1 VAL 288 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 1a5cB1 VAL 288 HG23 0.11 0.04 -0.03 -0.04 0.95 1.04 1a5cB1 ASN 289 H 0.01 0.73 -0.03 -0.55 8.53 8.69 1a5cB1 ASN 289 HA 0.01 -0.06 0.40 -0.75 4.76 4.35 1a5cB1 ASN 289 HB2 -0.03 0.12 0.13 -0.04 2.88 3.06 1a5cB1 ASN 289 HB3 -0.08 0.00 -0.03 -0.04 2.79 2.64 1a5cB1 ASN 289 HD21 -0.02 -0.09 -0.05 -0.04 7.03 6.83 1a5cB1 ASN 289 HD22 -0.04 0.01 -0.11 -0.04 7.74 7.56 1a5cB1 LEU 290 H 0.03 0.63 -0.08 -0.55 8.37 8.41 1a5cB1 LEU 290 HA -0.02 -0.02 0.30 -0.75 4.35 3.86 1a5cB1 LEU 290 HB2 0.17 -0.11 0.06 -0.04 1.64 1.72 1a5cB1 LEU 290 HB3 0.09 0.09 0.14 -0.04 1.64 1.92 1a5cB1 LEU 290 HG 0.12 0.04 -0.32 -0.04 1.64 1.44 1a5cB1 LEU 290 HD13 0.25 0.02 0.04 -0.04 0.93 1.19 1a5cB1 LEU 290 HD23 0.12 -0.05 -0.13 -0.04 0.89 0.79 1a5cB1 ASN 291 H 0.07 0.43 -0.46 -0.55 8.53 8.02 1a5cB1 ASN 291 HA 0.12 0.31 0.71 -0.75 4.76 5.14 1a5cB1 ASN 291 HB2 0.17 -0.11 0.11 -0.04 2.88 3.00 1a5cB1 ASN 291 HB3 0.13 0.15 0.26 -0.04 2.79 3.29 1a5cB1 ASN 291 HD21 0.09 0.05 -0.11 -0.04 7.03 7.02 1a5cB1 ASN 291 HD22 0.10 -0.06 -0.15 -0.04 7.74 7.59 1a5cB1 SER 292 H 0.07 0.60 0.21 -0.55 8.46 8.79 1a5cB1 SER 292 HA 0.08 -0.03 0.35 -0.75 4.49 4.14 1a5cB1 SER 292 HB2 0.04 0.08 0.18 -0.04 3.95 4.21 1a5cB1 SER 292 HB3 0.06 -0.09 0.04 -0.04 3.93 3.89 1a5cB1 ILE 293 H 0.05 0.46 -0.36 -0.55 8.25 7.85 1a5cB1 ILE 293 HA 0.09 -0.01 0.50 -0.75 4.18 4.00 1a5cB1 ILE 293 HB 0.05 0.19 0.17 -0.04 1.89 2.27 1a5cB1 ILE 293 HG12 -0.09 -0.05 0.00 -0.04 1.49 1.32 1a5cB1 ILE 293 HG13 -0.09 0.12 -0.09 -0.04 1.21 1.12 1a5cB1 ILE 293 HG23 0.14 0.01 -0.08 -0.04 0.93 0.96 1a5cB1 ILE 293 HD13 -0.61 -0.04 -0.10 -0.04 0.88 0.09 1a5cB1 ASN 294 H 0.15 0.48 0.10 -0.55 8.53 8.71 1a5cB1 ASN 294 HA 0.33 0.03 0.42 -0.75 4.76 4.78 1a5cB1 ASN 294 HB2 0.14 0.10 0.29 -0.04 2.88 3.38 1a5cB1 ASN 294 HB3 0.14 0.04 0.08 -0.04 2.79 3.00 1a5cB1 ASN 294 HD21 0.16 0.18 0.21 -0.04 7.03 7.55 1a5cB1 ASN 294 HD22 0.14 0.30 0.15 -0.04 7.74 8.29 1a5cB1 ALA 295 H 0.14 0.49 -0.39 -0.55 8.40 8.09 1a5cB1 ALA 295 HA 0.09 0.02 0.38 -0.75 4.34 4.08 1a5cB1 ALA 295 HB3 0.09 -0.00 0.08 -0.04 1.41 1.53 1a5cB1 LEU 296 H 0.21 0.54 -0.46 -0.55 8.37 8.11 1a5cB1 LEU 296 HA 0.10 -0.09 0.58 -0.75 4.35 4.18 1a5cB1 LEU 296 HB2 0.35 0.29 0.26 -0.04 1.64 2.50 1a5cB1 LEU 296 HB3 0.26 -0.12 0.21 -0.04 1.64 1.95 1a5cB1 LEU 296 HG 0.16 0.11 0.05 -0.04 1.64 1.92 1a5cB1 LEU 296 HD13 0.22 -0.04 -0.08 -0.04 0.93 0.98 1a5cB1 LEU 296 HD23 0.15 -0.05 0.01 -0.04 0.89 0.96 1a5cB1 GLY 297 H 0.00 0.42 -0.02 -0.55 8.43 8.29 1a5cB1 GLY 297 HA2 -0.06 -0.06 0.34 -0.51 4.01 3.72 1a5cB1 GLY 297 HA3 -0.09 -0.05 0.39 -0.51 4.01 3.75 1a5cB1 PRO 298 HA -0.14 0.08 0.56 -0.51 4.44 4.42 1a5cB1 PRO 298 HB2 -0.10 -0.03 0.04 -0.04 2.28 2.15 1a5cB1 PRO 298 HB3 -0.07 0.04 0.11 -0.04 2.02 2.05 1a5cB1 PRO 298 HG2 -0.05 -0.04 0.09 -0.04 2.03 1.99 1a5cB1 PRO 298 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 1a5cB1 PRO 298 HD2 -0.09 0.05 0.23 -0.04 3.68 3.84 1a5cB1 PRO 298 HD3 -0.06 0.04 0.22 -0.04 3.65 3.81 1a5cB1 HIS 299 H -0.02 0.19 0.26 -0.55 8.41 8.29 1a5cB1 HIS 299 HA -0.17 0.15 0.87 -0.75 4.63 4.73 1a5cB1 HIS 299 HB2 0.16 0.10 0.17 -0.04 3.26 3.65 1a5cB1 HIS 299 HB3 0.14 -0.09 0.14 -0.04 3.20 3.34 1a5cB1 HIS 299 HD2 0.11 -0.11 0.05 -0.04 6.97 6.97 1a5cB1 HIS 299 HE1 0.13 0.11 -0.00 -0.04 7.75 7.95 1a5cB1 PRO 300 HA -0.30 0.04 0.54 -0.51 4.44 4.21 1a5cB1 PRO 300 HB2 -0.76 0.04 0.05 -0.04 2.28 1.57 1a5cB1 PRO 300 HB3 -0.49 -0.06 0.12 -0.04 2.02 1.55 1a5cB1 PRO 300 HG2 -3.51 0.08 0.01 -0.04 2.03 -1.43 1a5cB1 PRO 300 HG3 -1.18 0.02 0.07 -0.04 2.03 0.90 1a5cB1 PRO 300 HD2 -0.95 0.11 0.25 -0.04 3.68 3.06 1a5cB1 PRO 300 HD3 -0.49 0.10 0.17 -0.04 3.65 3.39 1a5cB1 TRP 301 H -0.14 0.06 -0.24 -0.55 7.97 7.10 1a5cB1 TRP 301 HA -0.03 0.33 0.91 -0.75 4.62 5.08 1a5cB1 TRP 301 HB2 -0.06 -0.11 -0.11 -0.04 3.23 2.91 1a5cB1 TRP 301 HB3 -0.05 0.44 -0.06 -0.04 3.23 3.52 1a5cB1 TRP 301 HD1 -0.07 0.23 -0.16 -0.04 7.22 7.18 1a5cB1 TRP 301 HE1 -0.11 0.31 -0.37 -0.04 10.20 9.98 1a5cB1 TRP 301 HE3 -0.03 0.02 -0.12 -0.04 7.59 7.41 1a5cB1 TRP 301 HZ2 -0.07 0.10 -0.18 -0.04 7.44 7.26 1a5cB1 TRP 301 HZ3 -0.19 0.02 0.01 -0.04 7.13 6.93 1a5cB1 TRP 301 HH2 -0.04 -0.01 -0.04 -0.04 7.19 7.06 1a5cB1 ALA 302 H 0.16 0.63 0.47 -0.55 8.40 9.11 1a5cB1 ALA 302 HA 0.09 0.08 0.65 -0.75 4.34 4.40 1a5cB1 ALA 302 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.48 1a5cB1 LEU 303 H 0.10 0.23 0.14 -0.55 8.37 8.30 1a5cB1 LEU 303 HA -0.18 0.15 0.97 -0.75 4.35 4.54 1a5cB1 LEU 303 HB2 0.17 0.07 0.19 -0.04 1.64 2.03 1a5cB1 LEU 303 HB3 0.28 -0.05 0.23 -0.04 1.64 2.06 1a5cB1 LEU 303 HG -0.02 -0.07 0.02 -0.04 1.64 1.53 1a5cB1 LEU 303 HD13 -0.06 0.06 -0.27 -0.04 0.93 0.63 1a5cB1 LEU 303 HD23 -0.13 -0.00 -0.03 -0.04 0.89 0.68 1a5cB1 THR 304 H -0.13 0.27 -0.15 -0.55 8.28 7.71 1a5cB1 THR 304 HA 0.02 0.16 0.71 -0.75 4.39 4.53 1a5cB1 THR 304 HB -0.14 0.03 0.02 -0.04 4.32 4.19 1a5cB1 THR 304 HG23 -0.26 0.03 -0.06 -0.04 1.22 0.89 1a5cB1 PHE 305 H -0.58 0.22 0.22 -0.55 8.34 7.65 1a5cB1 PHE 305 HA -0.22 0.19 0.93 -0.75 4.62 4.77 1a5cB1 PHE 305 HB2 -1.66 -0.17 0.02 -0.04 3.15 1.30 1a5cB1 PHE 305 HB3 -0.61 0.09 -0.10 -0.04 3.06 2.40 1a5cB1 PHE 305 HD2 -0.20 -0.11 -0.15 -0.04 7.28 6.77 1a5cB1 PHE 305 HE2 -0.01 0.09 -0.29 -0.04 7.38 7.13 1a5cB1 PHE 305 HZ 0.03 0.34 0.04 -0.04 7.32 7.69 1a5cB1 SER 306 H -0.02 0.50 -0.08 -0.55 8.46 8.31 1a5cB1 SER 306 HA 0.01 0.22 0.72 -0.75 4.49 4.69 1a5cB1 SER 306 HB2 -0.06 0.07 -0.13 -0.04 3.95 3.79 1a5cB1 SER 306 HB3 0.07 0.16 -0.08 -0.04 3.93 4.03 1a5cB1 TYR 307 H 0.41 0.21 0.02 -0.55 8.29 8.38 1a5cB1 TYR 307 HA 0.12 -0.05 0.71 -0.75 4.56 4.58 1a5cB1 TYR 307 HB2 0.07 0.17 -0.04 -0.04 3.06 3.21 1a5cB1 TYR 307 HB3 0.03 -0.27 -0.07 -0.04 2.98 2.64 1a5cB1 TYR 307 HD2 -0.07 0.05 -0.19 -0.04 7.15 6.90 1a5cB1 TYR 307 HE2 0.01 0.05 -0.52 -0.04 6.85 6.36 1a5cB1 GLY 308 H 0.16 -0.14 0.14 -0.55 8.43 8.04 1a5cB1 GLY 308 HA2 0.14 0.30 0.80 -0.51 4.01 4.74 1a5cB1 GLY 308 HA3 0.11 0.08 0.47 -0.51 4.01 4.16 1a5cB1 ARG 309 H 0.05 0.17 0.23 -0.55 8.46 8.37 1a5cB1 ARG 309 HA 0.05 0.11 0.46 -0.75 4.34 4.21 1a5cB1 ARG 309 HB2 -0.01 0.02 0.18 -0.04 1.90 2.05 1a5cB1 ARG 309 HB3 0.01 0.08 0.08 -0.04 1.80 1.92 1a5cB1 ARG 309 HG2 0.03 0.04 0.05 -0.04 1.67 1.75 1a5cB1 ARG 309 HG3 0.04 -0.08 0.14 -0.04 1.67 1.73 1a5cB1 ARG 309 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 1a5cB1 ARG 309 HD3 0.01 0.09 0.10 -0.04 3.22 3.38 1a5cB1 ALA 310 H -0.06 0.03 0.00 -0.55 8.40 7.82 1a5cB1 ALA 310 HA -0.07 0.05 0.35 -0.75 4.34 3.91 1a5cB1 ALA 310 HB3 -0.34 0.05 0.01 -0.04 1.41 1.10 1a5cB1 LEU 311 H 0.06 0.03 -1.06 -0.55 8.37 6.86 1a5cB1 LEU 311 HA 0.03 0.22 0.83 -0.75 4.35 4.68 1a5cB1 LEU 311 HB2 0.13 0.00 -0.17 -0.04 1.64 1.56 1a5cB1 LEU 311 HB3 0.10 0.06 -0.12 -0.04 1.64 1.63 1a5cB1 LEU 311 HG 0.16 -0.16 -0.29 -0.04 1.64 1.31 1a5cB1 LEU 311 HD13 0.23 0.06 -0.15 -0.04 0.93 1.03 1a5cB1 LEU 311 HD23 -0.04 0.05 -0.09 -0.04 0.89 0.77 1a5cB1 GLN 312 H 0.08 0.33 0.19 -0.55 8.47 8.52 1a5cB1 GLN 312 HA 0.11 0.17 0.63 -0.75 4.36 4.52 1a5cB1 GLN 312 HB2 0.13 -0.01 0.10 -0.04 2.15 2.33 1a5cB1 GLN 312 HB3 0.28 -0.07 -0.00 -0.04 2.02 2.19 1a5cB1 GLN 312 HG2 0.05 0.01 -0.04 -0.04 2.40 2.37 1a5cB1 GLN 312 HG3 0.08 0.02 -0.08 -0.04 2.39 2.36 1a5cB1 GLN 312 HE21 0.08 0.15 0.19 -0.04 6.97 7.34 1a5cB1 GLN 312 HE22 0.09 0.03 0.10 -0.04 7.69 7.87 1a5cB1 ALA 313 H 0.06 0.61 0.15 -0.55 8.40 8.68 1a5cB1 ALA 313 HA 0.07 0.03 0.31 -0.75 4.34 3.99 1a5cB1 ALA 313 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 1a5cB1 SER 314 H 0.04 0.15 -0.16 -0.55 8.46 7.94 1a5cB1 SER 314 HA 0.05 0.04 0.37 -0.75 4.49 4.19 1a5cB1 SER 314 HB2 0.04 0.07 -0.00 -0.04 3.95 4.02 1a5cB1 SER 314 HB3 0.04 0.04 -0.01 -0.04 3.93 3.96 1a5cB1 VAL 315 H 0.08 0.16 -0.31 -0.55 8.24 7.62 1a5cB1 VAL 315 HA 0.09 0.07 0.36 -0.75 4.13 3.89 1a5cB1 VAL 315 HB 0.14 0.03 0.18 -0.04 2.12 2.43 1a5cB1 VAL 315 HG13 0.06 -0.01 -0.22 -0.04 0.97 0.76 1a5cB1 VAL 315 HG23 0.06 0.03 -0.01 -0.04 0.95 0.98 1a5cB1 LEU 316 H 0.18 0.60 -0.00 -0.55 8.37 8.60 1a5cB1 LEU 316 HA 0.22 -0.04 0.23 -0.75 4.35 4.01 1a5cB1 LEU 316 HB2 0.16 -0.03 0.02 -0.04 1.64 1.74 1a5cB1 LEU 316 HB3 0.10 0.10 -0.02 -0.04 1.64 1.78 1a5cB1 LEU 316 HG 0.06 0.04 -0.15 -0.04 1.64 1.55 1a5cB1 LEU 316 HD13 -0.55 -0.02 -0.06 -0.04 0.93 0.27 1a5cB1 LEU 316 HD23 0.12 -0.02 -0.19 -0.04 0.89 0.76 1a5cB1 ASN 317 H 0.10 0.44 -0.43 -0.55 8.53 8.09 1a5cB1 ASN 317 HA 0.04 0.00 0.39 -0.75 4.76 4.43 1a5cB1 ASN 317 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 1a5cB1 ASN 317 HB3 0.05 0.05 0.25 -0.04 2.79 3.11 1a5cB1 ASN 317 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1a5cB1 ASN 317 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1a5cB1 THR 318 H 0.08 0.73 0.16 -0.55 8.28 8.70 1a5cB1 THR 318 HA 0.05 -0.02 0.29 -0.75 4.39 3.95 1a5cB1 THR 318 HB 0.08 -0.06 0.02 -0.04 4.32 4.31 1a5cB1 THR 318 HG23 0.05 -0.01 0.06 -0.04 1.22 1.28 1a5cB1 TRP 319 H 0.26 0.39 -0.66 -0.55 7.97 7.41 1a5cB1 TRP 319 HA -0.01 0.05 0.38 -0.75 4.62 4.28 1a5cB1 TRP 319 HB2 0.02 0.02 -0.11 -0.04 3.23 3.13 1a5cB1 TRP 319 HB3 -0.06 0.10 0.01 -0.04 3.23 3.24 1a5cB1 TRP 319 HD1 -0.01 0.01 -0.33 -0.04 7.22 6.86 1a5cB1 TRP 319 HE1 -0.01 -0.05 -0.31 -0.04 10.20 9.79 1a5cB1 TRP 319 HE3 -0.32 0.10 -0.05 -0.04 7.59 7.29 1a5cB1 TRP 319 HZ2 -0.03 -0.03 -0.08 -0.04 7.44 7.27 1a5cB1 TRP 319 HZ3 -0.65 -0.02 -0.07 -0.04 7.13 6.35 1a5cB1 TRP 319 HH2 -0.11 0.11 0.03 -0.04 7.19 7.18 1a5cB1 GLN 320 H 0.02 0.58 0.05 -0.55 8.47 8.57 1a5cB1 GLN 320 HA -0.24 0.09 0.39 -0.75 4.36 3.85 1a5cB1 GLN 320 HB2 -0.17 0.07 -0.30 -0.04 2.15 1.71 1a5cB1 GLN 320 HB3 -0.20 -0.06 0.23 -0.04 2.02 1.94 1a5cB1 GLN 320 HG2 -0.04 0.33 -0.04 -0.04 2.40 2.60 1a5cB1 GLN 320 HG3 -0.07 -0.10 -0.03 -0.04 2.39 2.15 1a5cB1 GLN 320 HE21 -0.04 -0.05 0.07 -0.04 6.97 6.91 1a5cB1 GLN 320 HE22 -0.03 0.03 0.04 -0.04 7.69 7.69 1a5cB1 GLY 321 H -1.60 0.05 -0.74 -0.55 8.43 5.60 1a5cB1 GLY 321 HA2 -3.29 -0.06 0.24 -0.51 4.01 0.38 1a5cB1 GLY 321 HA3 -1.10 0.08 0.46 -0.51 4.01 2.95 1a5cB1 LYS 322 H -0.57 0.40 -0.78 -0.55 8.42 6.92 1a5cB1 LYS 322 HA -0.23 -0.05 0.43 -0.75 4.32 3.71 1a5cB1 LYS 322 HB2 -0.16 0.13 0.15 -0.04 1.87 1.94 1a5cB1 LYS 322 HB3 -0.11 -0.14 0.07 -0.04 1.79 1.57 1a5cB1 LYS 322 HG2 -0.17 -0.06 0.08 -0.04 1.46 1.27 1a5cB1 LYS 322 HG3 -0.26 0.28 0.10 -0.04 1.46 1.54 1a5cB1 LYS 322 HD2 -0.11 0.04 0.05 -0.04 1.69 1.62 1a5cB1 LYS 322 HD3 -0.10 0.04 0.02 -0.04 1.68 1.59 1a5cB1 LYS 322 HE2 -0.08 -0.03 0.03 -0.04 2.99 2.88 1a5cB1 LYS 322 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 1a5cB1 LYS 323 H -0.04 0.17 0.29 -0.55 8.42 8.29 1a5cB1 LYS 323 HA 0.36 0.09 0.35 -0.75 4.32 4.37 1a5cB1 LYS 323 HB2 0.15 0.00 0.14 -0.04 1.87 2.13 1a5cB1 LYS 323 HB3 0.11 0.05 0.20 -0.04 1.79 2.11 1a5cB1 LYS 323 HG2 0.05 0.02 0.03 -0.04 1.46 1.51 1a5cB1 LYS 323 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 1a5cB1 LYS 323 HD2 0.04 0.02 -0.09 -0.04 1.69 1.62 1a5cB1 LYS 323 HD3 0.06 0.00 -0.59 -0.04 1.68 1.11 1a5cB1 LYS 323 HE2 0.10 -0.01 0.04 -0.04 2.99 3.07 1a5cB1 LYS 323 HE3 0.06 0.01 -0.00 -0.04 2.99 3.01 1a5cB1 GLU 324 H 0.01 0.04 -0.48 -0.55 8.60 7.61 1a5cB1 GLU 324 HA 0.04 0.04 0.32 -0.75 4.29 3.94 1a5cB1 GLU 324 HB2 -0.01 0.05 -0.00 -0.04 2.09 2.09 1a5cB1 GLU 324 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1a5cB1 GLU 324 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1a5cB1 GLU 324 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 1a5cB1 ASN 325 H 0.10 0.69 -0.43 -0.55 8.53 8.34 1a5cB1 ASN 325 HA 0.08 0.10 0.80 -0.75 4.76 4.98 1a5cB1 ASN 325 HB2 0.16 0.21 0.15 -0.04 2.88 3.36 1a5cB1 ASN 325 HB3 0.11 0.01 0.16 -0.04 2.79 3.04 1a5cB1 ASN 325 HD21 -0.05 -0.12 -0.03 -0.04 7.03 6.79 1a5cB1 ASN 325 HD22 -0.06 0.29 -0.04 -0.04 7.74 7.89 1a5cB1 VAL 326 H 0.18 0.63 -0.16 -0.55 8.24 8.34 1a5cB1 VAL 326 HA 0.14 0.04 0.30 -0.75 4.13 3.85 1a5cB1 VAL 326 HB 0.09 0.05 0.19 -0.04 2.12 2.42 1a5cB1 VAL 326 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.80 1a5cB1 VAL 326 HG23 0.19 -0.01 0.10 -0.04 0.95 1.18 1a5cB1 ALA 327 H 0.06 0.19 -0.02 -0.55 8.40 8.08 1a5cB1 ALA 327 HA 0.03 0.06 0.38 -0.75 4.34 4.05 1a5cB1 ALA 327 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1a5cB1 LYS 328 H 0.06 0.11 -0.35 -0.55 8.42 7.69 1a5cB1 LYS 328 HA 0.04 0.02 0.34 -0.75 4.32 3.96 1a5cB1 LYS 328 HB2 0.05 -0.04 0.09 -0.04 1.87 1.94 1a5cB1 LYS 328 HB3 0.08 0.22 0.06 -0.04 1.79 2.10 1a5cB1 LYS 328 HG2 0.05 0.04 -0.03 -0.04 1.46 1.48 1a5cB1 LYS 328 HG3 0.04 -0.05 0.06 -0.04 1.46 1.47 1a5cB1 LYS 328 HD2 0.03 0.03 0.02 -0.04 1.69 1.74 1a5cB1 LYS 328 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1a5cB1 LYS 328 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1a5cB1 LYS 328 HE3 0.04 -0.04 0.02 -0.04 2.99 2.96 1a5cB1 ALA 329 H 0.09 0.60 -0.25 -0.55 8.40 8.30 1a5cB1 ALA 329 HA 0.08 -0.01 0.41 -0.75 4.34 4.06 1a5cB1 ALA 329 HB3 0.10 0.03 0.01 -0.04 1.41 1.50 1a5cB1 ARG 330 H 0.02 0.68 0.08 -0.55 8.46 8.68 1a5cB1 ARG 330 HA 0.00 -0.02 0.34 -0.75 4.34 3.91 1a5cB1 ARG 330 HB2 0.01 0.05 0.17 -0.04 1.90 2.09 1a5cB1 ARG 330 HB3 0.01 -0.02 0.03 -0.04 1.80 1.79 1a5cB1 ARG 330 HG2 -0.05 0.10 0.07 -0.04 1.67 1.75 1a5cB1 ARG 330 HG3 -0.05 0.06 0.00 -0.04 1.67 1.64 1a5cB1 ARG 330 HD2 -0.01 -0.10 -0.11 -0.04 3.22 2.96 1a5cB1 ARG 330 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.13 1a5cB1 GLU 331 H 0.04 0.55 -0.39 -0.55 8.60 8.26 1a5cB1 GLU 331 HA 0.05 0.02 0.34 -0.75 4.29 3.95 1a5cB1 GLU 331 HB2 0.04 0.23 0.11 -0.04 2.09 2.44 1a5cB1 GLU 331 HB3 0.04 -0.07 -0.02 -0.04 1.99 1.90 1a5cB1 GLU 331 HG2 0.04 -0.05 0.00 -0.04 2.34 2.29 1a5cB1 GLU 331 HG3 0.04 0.26 0.03 -0.04 2.34 2.63 1a5cB1 VAL 332 H 0.05 0.42 -0.15 -0.55 8.24 8.01 1a5cB1 VAL 332 HA 0.04 -0.01 0.38 -0.75 4.13 3.79 1a5cB1 VAL 332 HB 0.05 0.05 -0.00 -0.04 2.12 2.18 1a5cB1 VAL 332 HG13 0.04 -0.04 -0.05 -0.04 0.97 0.87 1a5cB1 VAL 332 HG23 0.05 0.06 0.11 -0.04 0.95 1.13 1a5cB1 LEU 333 H 0.05 0.44 -0.25 -0.55 8.37 8.07 1a5cB1 LEU 333 HA 0.05 0.02 0.42 -0.75 4.35 4.09 1a5cB1 LEU 333 HB2 0.03 -0.06 0.10 -0.04 1.64 1.66 1a5cB1 LEU 333 HB3 0.05 0.23 0.24 -0.04 1.64 2.12 1a5cB1 LEU 333 HG 0.10 0.00 -0.16 -0.04 1.64 1.55 1a5cB1 LEU 333 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 1a5cB1 LEU 333 HD23 0.04 -0.00 0.02 -0.04 0.89 0.91 1a5cB1 LEU 334 H 0.09 0.57 -0.02 -0.55 8.37 8.47 1a5cB1 LEU 334 HA 0.26 -0.02 0.16 -0.75 4.35 4.01 1a5cB1 LEU 334 HB2 0.12 0.10 0.09 -0.04 1.64 1.91 1a5cB1 LEU 334 HB3 0.28 -0.02 -0.01 -0.04 1.64 1.85 1a5cB1 LEU 334 HG 0.10 0.06 -0.02 -0.04 1.64 1.73 1a5cB1 LEU 334 HD13 0.10 0.04 -0.06 -0.04 0.93 0.96 1a5cB1 LEU 334 HD23 0.17 -0.01 -0.21 -0.04 0.89 0.79 1a5cB1 GLN 335 H 0.06 0.35 -0.64 -0.55 8.47 7.70 1a5cB1 GLN 335 HA 0.02 -0.01 0.40 -0.75 4.36 4.02 1a5cB1 GLN 335 HB2 0.04 -0.03 0.08 -0.04 2.15 2.19 1a5cB1 GLN 335 HB3 0.04 0.21 0.30 -0.04 2.02 2.53 1a5cB1 GLN 335 HG2 0.02 0.04 -0.26 -0.04 2.40 2.15 1a5cB1 GLN 335 HG3 0.03 -0.09 -0.03 -0.04 2.39 2.27 1a5cB1 GLN 335 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.90 1a5cB1 GLN 335 HE22 0.03 0.05 -0.03 -0.04 7.69 7.71 1a5cB1 ARG 336 H 0.01 0.65 0.10 -0.55 8.46 8.67 1a5cB1 ARG 336 HA -0.08 -0.02 0.45 -0.75 4.34 3.93 1a5cB1 ARG 336 HB2 -0.00 0.15 0.31 -0.04 1.90 2.31 1a5cB1 ARG 336 HB3 -0.06 -0.04 0.09 -0.04 1.80 1.75 1a5cB1 ARG 336 HG2 -0.00 -0.00 0.06 -0.04 1.67 1.68 1a5cB1 ARG 336 HG3 0.00 -0.06 0.03 -0.04 1.67 1.60 1a5cB1 ARG 336 HD2 -0.02 -0.14 -0.03 -0.04 3.22 3.00 1a5cB1 ARG 336 HD3 -0.05 0.17 0.07 -0.04 3.22 3.37 1a5cB1 ALA 337 H 0.01 0.75 0.09 -0.55 8.40 8.71 1a5cB1 ALA 337 HA -0.04 -0.04 0.25 -0.75 4.34 3.76 1a5cB1 ALA 337 HB3 0.26 0.00 -0.07 -0.04 1.41 1.56 1a5cB1 GLU 338 H -0.26 0.44 -0.61 -0.55 8.60 7.62 1a5cB1 GLU 338 HA -1.24 0.10 0.56 -0.75 4.29 2.96 1a5cB1 GLU 338 HB2 -0.98 0.02 0.09 -0.04 2.09 1.18 1a5cB1 GLU 338 HB3 -0.28 0.14 0.17 -0.04 1.99 1.97 1a5cB1 GLU 338 HG2 -0.18 -0.06 -0.19 -0.04 2.34 1.87 1a5cB1 GLU 338 HG3 -0.49 -0.00 0.04 -0.04 2.34 1.85 1a5cB1 ALA 339 H -0.16 0.46 0.08 -0.55 8.40 8.24 1a5cB1 ALA 339 HA 0.12 -0.05 0.40 -0.75 4.34 4.06 1a5cB1 ALA 339 HB3 -0.39 0.01 0.22 -0.04 1.41 1.21 1a5cB1 ASN 340 H -0.29 0.53 -0.15 -0.55 8.53 8.08 1a5cB1 ASN 340 HA -0.21 -0.03 0.32 -0.75 4.76 4.08 1a5cB1 ASN 340 HB2 -0.76 0.15 -0.01 -0.04 2.88 2.22 1a5cB1 ASN 340 HB3 -0.89 -0.01 -0.04 -0.04 2.79 1.81 1a5cB1 ASN 340 HD21 -0.14 -0.04 -0.11 -0.04 7.03 6.70 1a5cB1 ASN 340 HD22 -0.50 0.04 -0.18 -0.04 7.74 7.07 1a5cB1 SER 341 H -0.08 0.31 -0.34 -0.55 8.46 7.80 1a5cB1 SER 341 HA 0.28 0.17 0.43 -0.75 4.49 4.61 1a5cB1 SER 341 HB2 0.13 0.10 0.31 -0.04 3.95 4.45 1a5cB1 SER 341 HB3 -0.12 0.01 0.29 -0.04 3.93 4.08 1a5cB1 LEU 342 H 0.05 0.63 -0.08 -0.55 8.37 8.42 1a5cB1 LEU 342 HA 0.21 0.05 0.41 -0.75 4.35 4.27 1a5cB1 LEU 342 HB2 0.21 0.13 0.05 -0.04 1.64 1.99 1a5cB1 LEU 342 HB3 0.14 -0.10 -0.40 -0.04 1.64 1.23 1a5cB1 LEU 342 HG 0.01 0.11 0.01 -0.04 1.64 1.72 1a5cB1 LEU 342 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1a5cB1 LEU 342 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1a5cB1 ALA 343 H 0.09 0.51 -0.16 -0.55 8.40 8.30 1a5cB1 ALA 343 HA 0.19 -0.17 0.35 -0.75 4.34 3.96 1a5cB1 ALA 343 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 1a5cB1 THR 344 H 0.17 0.52 -0.41 -0.55 8.28 8.01 1a5cB1 THR 344 HA 0.10 0.07 0.35 -0.75 4.39 4.16 1a5cB1 THR 344 HB 0.12 0.50 0.26 -0.04 4.32 5.17 1a5cB1 THR 344 HG23 -0.28 -0.09 -0.09 -0.04 1.22 0.72 1a5cB1 TYR 345 H 0.39 0.28 -0.16 -0.55 8.29 8.25 1a5cB1 TYR 345 HA 0.07 0.11 0.56 -0.75 4.56 4.55 1a5cB1 TYR 345 HB2 0.07 -0.03 0.10 -0.04 3.06 3.16 1a5cB1 TYR 345 HB3 0.05 -0.05 0.14 -0.04 2.98 3.08 1a5cB1 TYR 345 HD2 0.06 0.13 0.11 -0.04 7.15 7.41 1a5cB1 TYR 345 HE2 0.07 0.02 0.00 -0.04 6.85 6.90 1a5cB1 GLY 346 H 0.18 0.46 -0.63 -0.55 8.43 7.90 1a5cB1 GLY 346 HA2 0.14 0.04 0.35 -0.51 4.01 4.02 1a5cB1 GLY 346 HA3 0.12 0.10 0.43 -0.51 4.01 4.15 1a5cB1 LYS 347 H 0.19 0.57 -0.23 -0.55 8.42 8.39 1a5cB1 LYS 347 HA 0.07 0.17 0.64 -0.75 4.32 4.44 1a5cB1 LYS 347 HB2 0.09 0.04 0.01 -0.04 1.87 1.96 1a5cB1 LYS 347 HB3 0.03 -0.09 0.10 -0.04 1.79 1.78 1a5cB1 LYS 347 HG2 0.03 -0.06 -0.06 -0.04 1.46 1.33 1a5cB1 LYS 347 HG3 0.11 0.20 -0.31 -0.04 1.46 1.42 1a5cB1 LYS 347 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 1a5cB1 LYS 347 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.61 1a5cB1 LYS 347 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.84 1a5cB1 LYS 347 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.84 1a5cB1 TYR 348 H 0.20 0.16 -0.46 -0.55 8.29 7.64 1a5cB1 TYR 348 HA 0.01 0.10 0.59 -0.75 4.56 4.51 1a5cB1 TYR 348 HB2 0.03 0.10 -0.07 -0.04 3.06 3.08 1a5cB1 TYR 348 HB3 0.03 -0.01 -0.02 -0.04 2.98 2.94 1a5cB1 TYR 348 HD2 -0.00 0.05 -0.12 -0.04 7.15 7.04 1a5cB1 TYR 348 HE2 -0.02 -0.05 -0.01 -0.04 6.85 6.74 1a5cB1 LYS 349 H -0.38 0.23 0.13 -0.55 8.42 7.85 1a5cB1 LYS 349 HA -0.19 0.11 0.69 -0.75 4.32 4.18 1a5cB1 LYS 349 HB2 -0.20 -0.03 0.09 -0.04 1.87 1.69 1a5cB1 LYS 349 HB3 -0.14 -0.00 -0.00 -0.04 1.79 1.61 1a5cB1 LYS 349 HG2 -0.07 0.03 -0.13 -0.04 1.46 1.26 1a5cB1 LYS 349 HG3 -0.09 0.15 -0.11 -0.04 1.46 1.38 1a5cB1 LYS 349 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 1a5cB1 LYS 349 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.52 1a5cB1 LYS 349 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.89 1a5cB1 LYS 349 HE3 -0.03 0.08 -0.02 -0.04 2.99 2.98 1a5cB1 GLY 350 H -0.18 0.15 0.04 -0.55 8.43 7.90 1a5cB1 GLY 350 HA2 -0.10 -0.04 0.32 -0.51 4.01 3.68 1a5cB1 GLY 350 HA3 -0.04 -0.02 0.30 -0.51 4.01 3.74 1a5cB1 GLY 351 H -0.04 -0.06 0.23 -0.55 8.43 8.01 1a5cB1 GLY 351 HA2 -0.02 0.06 0.55 -0.51 4.01 4.08 1a5cB1 GLY 351 HA3 -0.08 0.08 0.26 -0.51 4.01 3.76 1a5cB1 ALA 352 H 0.20 0.08 0.16 -0.55 8.40 8.29 1a5cB1 ALA 352 HA 0.07 0.06 0.55 -0.75 4.34 4.28 1a5cB1 ALA 352 HB3 0.18 0.01 0.14 -0.04 1.41 1.70 1a5cB1 GLY 353 H 0.05 0.34 0.25 -0.55 8.43 8.52 1a5cB1 GLY 353 HA2 0.03 -0.00 0.30 -0.51 4.01 3.83 1a5cB1 GLY 353 HA3 0.04 0.05 0.37 -0.51 4.01 3.95 1a5cB1 GLY 354 H 0.02 0.10 0.02 -0.55 8.43 8.04 1a5cB1 GLY 354 HA2 0.04 0.29 0.65 -0.51 4.01 4.48 1a5cB1 GLY 354 HA3 0.02 0.09 0.13 -0.51 4.01 3.74