============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. HIS 5 0.900 183.870 27.009 54.400 -99.200 -91.000 TYR 7 0.840 188.404 17.996 57.902 -99.200 -91.000 TRP 9 1.040 185.416 11.739 63.435 -99.200 -91.000 TRP6 9 1.020 187.326 10.341 63.420 -99.200 -91.000 TYR 12 0.840 180.694 10.362 64.309 -99.200 -91.000 PHE 21 1.000 172.301 25.035 60.123 -99.200 -91.000 TYR 31 0.840 179.264 17.138 56.730 -99.200 -91.000 PHE 34 1.000 187.840 14.380 60.711 -99.200 -91.000 PHE 51 1.000 188.259 22.242 57.459 -99.200 -91.000 PHE 60 1.000 193.884 11.555 68.481 -99.200 -91.000 PHE 70 1.000 190.180 22.671 68.907 -99.200 -91.000 TRP 81 1.040 176.459 22.921 77.949 -99.200 -91.000 TRP6 81 1.020 177.909 22.900 76.079 -99.200 -91.000 HIS 95 0.900 190.379 13.038 77.395 -99.200 -91.000 PHE 101 1.000 189.099 25.994 75.300 -99.200 -91.000 TYR 105 0.840 177.981 14.499 66.090 -99.200 -91.000 TRP 107 1.040 178.620 7.450 74.363 -99.200 -91.000 TRP6 107 1.020 179.344 5.412 75.338 -99.200 -91.000 TYR 114 0.840 181.294 -11.298 64.924 -99.200 -91.000 TRP 132 1.040 189.940 -7.088 72.591 -99.200 -91.000 TRP6 132 1.020 189.678 -5.853 70.574 -99.200 -91.000 PHE 151 1.000 194.431 -5.675 63.102 -99.200 -91.000 PHE 159 1.000 201.567 0.551 68.500 -99.200 -91.000 TYR 165 0.840 194.946 -10.497 73.300 -99.200 -91.000 TYR 178 0.840 203.293 2.537 73.877 -99.200 -91.000 TYR 195 0.840 191.064 -3.232 53.765 -99.200 -91.000 PHE 196 1.000 197.728 -2.521 59.128 -99.200 -91.000 HIS 197 0.900 190.619 3.031 54.024 -99.200 -91.000 TYR 201 0.840 185.757 -0.234 59.483 -99.200 -91.000 TRP 216 1.040 186.697 3.870 65.433 -99.200 -91.000 TRP6 216 1.020 187.527 4.937 63.497 -99.200 -91.000 TRP 221 1.040 176.241 -1.664 66.221 -99.200 -91.000 TRP6 221 1.020 175.648 -3.957 66.286 -99.200 -91.000 PHE 238 1.000 181.397 -3.142 68.003 -99.200 -91.000 PHE 248 1.000 185.010 6.115 69.173 -99.200 -91.000 PHE 249 1.000 183.825 9.242 76.173 -99.200 -91.000 PHE 252 1.000 179.999 19.015 65.381 -99.200 -91.000 TYR 265 0.840 178.935 30.300 69.555 -99.200 -91.000 PHE 267 1.000 175.660 21.757 61.877 -99.200 -91.000 TYR 270 0.840 169.418 21.621 62.609 -99.200 -91.000 HIS 279 0.900 166.822 12.137 60.788 -99.200 -91.000 HIS 283 0.900 168.570 8.284 58.806 -99.200 -91.000 PHE 285 1.000 171.987 1.677 62.514 -99.200 -91.000 TYR 286 0.840 179.404 5.808 65.489 -99.200 -91.000 TYR 308 0.840 172.062 5.128 73.242 -99.200 -91.000 PHE 318 1.000 191.275 0.261 76.866 -99.200 -91.000 TRP 335 1.040 199.950 2.597 62.607 -99.200 -91.000 TRP6 335 1.020 198.722 0.716 63.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a99A1 GLN 29 HA 0.01 -0.05 0.25 -0.75 4.36 3.82 1a99A1 GLN 29 HB2 0.01 -0.02 0.05 -0.04 2.15 2.16 1a99A1 GLN 29 HB3 0.02 -0.04 0.07 -0.04 2.02 2.02 1a99A1 GLN 29 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.27 1a99A1 GLN 29 HG3 0.02 0.01 -0.38 -0.04 2.39 2.00 1a99A1 GLN 29 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 1a99A1 GLN 29 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.60 1a99A1 LYS 30 H 0.02 0.15 0.15 -0.55 8.42 8.19 1a99A1 LYS 30 HA 0.04 0.10 0.71 -0.75 4.32 4.41 1a99A1 LYS 30 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 1a99A1 LYS 30 HB3 0.05 -0.04 0.03 -0.04 1.79 1.79 1a99A1 LYS 30 HG2 0.04 -0.01 0.01 -0.04 1.46 1.45 1a99A1 LYS 30 HG3 0.02 0.03 -0.00 -0.04 1.46 1.47 1a99A1 LYS 30 HD2 0.05 -0.07 -0.03 -0.04 1.69 1.60 1a99A1 LYS 30 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1a99A1 LYS 30 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1a99A1 LYS 30 HE3 0.01 -0.00 -0.10 -0.04 2.99 2.86 1a99A1 THR 31 H 0.05 0.14 0.24 -0.55 8.28 8.17 1a99A1 THR 31 HA 0.00 0.43 1.11 -0.75 4.39 5.18 1a99A1 THR 31 HB 0.02 -0.09 -0.11 -0.04 4.32 4.11 1a99A1 THR 31 HG23 -0.14 -0.03 -0.01 -0.04 1.22 1.00 1a99A1 LEU 32 H -0.11 0.53 0.32 -0.55 8.37 8.56 1a99A1 LEU 32 HA 0.04 0.05 0.75 -0.75 4.35 4.44 1a99A1 LEU 32 HB2 0.06 0.03 -0.34 -0.04 1.64 1.35 1a99A1 LEU 32 HB3 -0.06 -0.05 -0.06 -0.04 1.64 1.43 1a99A1 LEU 32 HG 0.06 0.03 -0.35 -0.04 1.64 1.33 1a99A1 LEU 32 HD13 -0.34 -0.01 -0.19 -0.04 0.93 0.35 1a99A1 LEU 32 HD23 0.00 0.00 -0.08 -0.04 0.89 0.78 1a99A1 HIS 33 H 0.15 0.12 0.18 -0.55 8.41 8.31 1a99A1 HIS 33 HA 0.07 0.35 1.11 -0.75 4.63 5.41 1a99A1 HIS 33 HB2 0.13 -0.18 0.30 -0.04 3.26 3.48 1a99A1 HIS 33 HB3 0.28 0.08 0.11 -0.04 3.20 3.62 1a99A1 HIS 33 HD2 0.04 -0.12 -0.09 -0.04 6.97 6.77 1a99A1 HIS 33 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 1a99A1 ILE 34 H 0.03 0.81 0.41 -0.55 8.25 8.95 1a99A1 ILE 34 HA -0.05 0.21 1.17 -0.75 4.18 4.76 1a99A1 ILE 34 HB 0.01 -0.03 0.04 -0.04 1.89 1.86 1a99A1 ILE 34 HG12 -0.22 0.03 -0.15 -0.04 1.49 1.11 1a99A1 ILE 34 HG13 -0.20 -0.11 -0.46 -0.04 1.21 0.39 1a99A1 ILE 34 HG23 -0.04 -0.00 -0.25 -0.04 0.93 0.60 1a99A1 ILE 34 HD13 -0.97 0.00 -0.17 -0.04 0.88 -0.29 1a99A1 TYR 35 H -0.19 0.69 0.32 -0.55 8.29 8.56 1a99A1 TYR 35 HA -0.55 0.31 0.92 -0.75 4.56 4.49 1a99A1 TYR 35 HB2 -1.86 0.01 -0.04 -0.04 3.06 1.12 1a99A1 TYR 35 HB3 -0.56 -0.11 0.20 -0.04 2.98 2.48 1a99A1 TYR 35 HD2 -0.47 0.01 -0.11 -0.04 7.15 6.53 1a99A1 TYR 35 HE2 -0.24 -0.00 -0.20 -0.04 6.85 6.36 1a99A1 ASN 36 H -0.58 0.75 0.32 -0.55 8.53 8.47 1a99A1 ASN 36 HA -0.46 0.06 0.84 -0.75 4.76 4.45 1a99A1 ASN 36 HB2 -0.23 -0.02 -0.32 -0.04 2.88 2.27 1a99A1 ASN 36 HB3 -0.32 0.04 -0.12 -0.04 2.79 2.35 1a99A1 ASN 36 HD21 0.28 0.12 -0.08 -0.04 7.03 7.31 1a99A1 ASN 36 HD22 0.36 -0.06 -0.19 -0.04 7.74 7.81 1a99A1 TRP 37 H -0.24 0.13 0.12 -0.55 7.97 7.43 1a99A1 TRP 37 HA -1.23 0.16 0.55 -0.75 4.62 3.35 1a99A1 TRP 37 HB2 -0.60 0.01 0.00 -0.04 3.23 2.60 1a99A1 TRP 37 HB3 -0.66 0.10 0.06 -0.04 3.23 2.69 1a99A1 TRP 37 HD1 -0.19 -0.01 0.07 -0.04 7.22 7.06 1a99A1 TRP 37 HE1 -0.09 0.17 -0.00 -0.04 10.20 10.23 1a99A1 TRP 37 HE3 -0.44 0.12 0.00 -0.04 7.59 7.24 1a99A1 TRP 37 HZ2 -0.26 -0.12 -0.04 -0.04 7.44 6.98 1a99A1 TRP 37 HZ3 -0.11 0.14 -0.36 -0.04 7.13 6.76 1a99A1 TRP 37 HH2 -0.29 -0.17 -0.07 -0.04 7.19 6.61 1a99A1 SER 38 H -0.10 0.32 0.27 -0.55 8.46 8.40 1a99A1 SER 38 HA 0.03 0.06 0.45 -0.75 4.49 4.28 1a99A1 SER 38 HB2 0.06 0.00 0.04 -0.04 3.95 4.01 1a99A1 SER 38 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.88 1a99A1 ASP 39 H 0.12 0.12 0.10 -0.55 8.40 8.19 1a99A1 ASP 39 HA 0.15 0.04 0.31 -0.75 4.63 4.38 1a99A1 ASP 39 HB2 0.11 0.11 -0.13 -0.04 2.71 2.76 1a99A1 ASP 39 HB3 0.15 0.06 0.19 -0.04 2.70 3.05 1a99A1 TYR 40 H 0.26 0.07 -0.28 -0.55 8.29 7.79 1a99A1 TYR 40 HA 0.07 0.21 0.71 -0.75 4.56 4.79 1a99A1 TYR 40 HB2 0.06 0.11 -0.48 -0.04 3.06 2.70 1a99A1 TYR 40 HB3 0.15 -0.03 -0.04 -0.04 2.98 3.03 1a99A1 TYR 40 HD2 -0.04 0.06 0.02 -0.04 7.15 7.15 1a99A1 TYR 40 HE2 -1.12 -0.02 -0.08 -0.04 6.85 5.58 1a99A1 ILE 41 H 0.18 0.27 -0.04 -0.55 8.25 8.11 1a99A1 ILE 41 HA 0.11 0.12 0.52 -0.75 4.18 4.17 1a99A1 ILE 41 HB 0.24 0.04 -0.40 -0.04 1.89 1.73 1a99A1 ILE 41 HG12 0.03 -0.08 0.07 -0.04 1.49 1.46 1a99A1 ILE 41 HG13 0.18 0.07 0.10 -0.04 1.21 1.51 1a99A1 ILE 41 HG23 -0.06 0.03 -0.31 -0.04 0.93 0.55 1a99A1 ILE 41 HD13 0.09 0.00 -0.11 -0.04 0.88 0.82 1a99A1 ALA 42 H -0.07 0.11 0.12 -0.55 8.40 8.01 1a99A1 ALA 42 HA -0.19 0.24 0.56 -0.75 4.34 4.19 1a99A1 ALA 42 HB3 -0.57 0.01 0.03 -0.04 1.41 0.84 1a99A1 PRO 43 HA -0.01 0.09 0.30 -0.51 4.44 4.32 1a99A1 PRO 43 HB2 0.03 0.03 -0.01 -0.04 2.28 2.29 1a99A1 PRO 43 HB3 0.04 0.06 0.10 -0.04 2.02 2.19 1a99A1 PRO 43 HG2 0.16 0.09 0.08 -0.04 2.03 2.31 1a99A1 PRO 43 HG3 0.10 0.10 0.11 -0.04 2.03 2.29 1a99A1 PRO 43 HD2 -0.44 0.08 0.17 -0.04 3.68 3.46 1a99A1 PRO 43 HD3 -0.08 0.20 0.26 -0.04 3.65 4.00 1a99A1 ASP 44 H -0.04 0.05 -0.40 -0.55 8.40 7.46 1a99A1 ASP 44 HA 0.02 0.23 0.94 -0.75 4.63 5.07 1a99A1 ASP 44 HB2 0.05 -0.02 0.07 -0.04 2.71 2.77 1a99A1 ASP 44 HB3 0.05 0.08 -0.05 -0.04 2.70 2.73 1a99A1 THR 45 H -0.01 0.28 -0.17 -0.55 8.28 7.84 1a99A1 THR 45 HA 0.17 0.08 0.32 -0.75 4.39 4.20 1a99A1 THR 45 HB 0.03 0.05 0.06 -0.04 4.32 4.41 1a99A1 THR 45 HG23 0.17 0.02 -0.13 -0.04 1.22 1.24 1a99A1 VAL 46 H -0.01 0.17 -0.26 -0.55 8.24 7.59 1a99A1 VAL 46 HA 0.15 0.12 0.44 -0.75 4.13 4.09 1a99A1 VAL 46 HB -0.09 0.02 0.01 -0.04 2.12 2.02 1a99A1 VAL 46 HG13 0.03 0.02 -0.19 -0.04 0.97 0.79 1a99A1 VAL 46 HG23 -0.23 0.00 -0.10 -0.04 0.95 0.59 1a99A1 ALA 47 H 0.03 0.10 -0.18 -0.55 8.40 7.80 1a99A1 ALA 47 HA 0.03 0.07 0.41 -0.75 4.34 4.10 1a99A1 ALA 47 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 1a99A1 ASN 48 H 0.07 0.63 -0.14 -0.55 8.53 8.55 1a99A1 ASN 48 HA 0.04 0.02 0.36 -0.75 4.76 4.42 1a99A1 ASN 48 HB2 0.20 0.08 0.08 -0.04 2.88 3.20 1a99A1 ASN 48 HB3 0.17 -0.02 -0.06 -0.04 2.79 2.84 1a99A1 ASN 48 HD21 0.02 -0.03 -0.08 -0.04 7.03 6.89 1a99A1 ASN 48 HD22 0.11 -0.01 -0.09 -0.04 7.74 7.71 1a99A1 PHE 49 H 0.08 0.46 -0.16 -0.55 8.34 8.16 1a99A1 PHE 49 HA -0.52 0.00 0.39 -0.75 4.62 3.74 1a99A1 PHE 49 HB2 -1.15 0.01 0.11 -0.04 3.15 2.07 1a99A1 PHE 49 HB3 -0.18 0.09 0.16 -0.04 3.06 3.08 1a99A1 PHE 49 HD2 -0.67 0.04 -0.13 -0.04 7.28 6.47 1a99A1 PHE 49 HE2 0.02 0.03 -0.29 -0.04 7.38 7.09 1a99A1 PHE 49 HZ 0.10 0.02 -0.12 -0.04 7.32 7.28 1a99A1 GLU 50 H 0.04 0.50 -0.33 -0.55 8.60 8.27 1a99A1 GLU 50 HA -0.18 0.08 0.50 -0.75 4.29 3.94 1a99A1 GLU 50 HB2 0.01 0.13 0.20 -0.04 2.09 2.39 1a99A1 GLU 50 HB3 -0.01 -0.06 -0.04 -0.04 1.99 1.84 1a99A1 GLU 50 HG2 0.09 0.34 0.15 -0.04 2.34 2.88 1a99A1 GLU 50 HG3 0.14 0.13 0.05 -0.04 2.34 2.62 1a99A1 LYS 51 H -0.05 0.51 -0.02 -0.55 8.42 8.30 1a99A1 LYS 51 HA -0.05 0.03 0.45 -0.75 4.32 4.00 1a99A1 LYS 51 HB2 -0.02 0.07 0.21 -0.04 1.87 2.08 1a99A1 LYS 51 HB3 -0.02 -0.03 -0.00 -0.04 1.79 1.70 1a99A1 LYS 51 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1a99A1 LYS 51 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1a99A1 LYS 51 HD2 0.01 -0.03 -0.12 -0.04 1.69 1.51 1a99A1 LYS 51 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1a99A1 LYS 51 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1a99A1 LYS 51 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 1a99A1 GLU 52 H -0.11 0.58 -0.06 -0.55 8.60 8.48 1a99A1 GLU 52 HA -0.06 0.03 0.39 -0.75 4.29 3.89 1a99A1 GLU 52 HB2 -0.13 0.07 0.09 -0.04 2.09 2.07 1a99A1 GLU 52 HB3 -0.04 -0.04 -0.03 -0.04 1.99 1.83 1a99A1 GLU 52 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1a99A1 GLU 52 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 1a99A1 THR 53 H -0.34 0.29 -0.31 -0.55 8.28 7.37 1a99A1 THR 53 HA -0.15 0.22 1.04 -0.75 4.39 4.74 1a99A1 THR 53 HB -0.24 -0.08 0.04 -0.04 4.32 4.01 1a99A1 THR 53 HG23 -0.45 -0.02 -0.09 -0.04 1.22 0.61 1a99A1 GLY 54 H -0.17 0.76 0.10 -0.55 8.43 8.58 1a99A1 GLY 54 HA2 -0.06 0.04 0.34 -0.51 4.01 3.83 1a99A1 GLY 54 HA3 -0.05 0.04 0.52 -0.51 4.01 4.01 1a99A1 ILE 55 H -0.17 0.02 -0.36 -0.55 8.25 7.19 1a99A1 ILE 55 HA 0.01 0.11 0.57 -0.75 4.18 4.12 1a99A1 ILE 55 HB 0.06 -0.03 -0.07 -0.04 1.89 1.80 1a99A1 ILE 55 HG12 0.06 -0.05 -0.12 -0.04 1.49 1.35 1a99A1 ILE 55 HG13 -0.03 0.12 -0.20 -0.04 1.21 1.07 1a99A1 ILE 55 HG23 0.16 -0.02 -0.49 -0.04 0.93 0.54 1a99A1 ILE 55 HD13 0.16 -0.01 -0.07 -0.04 0.88 0.91 1a99A1 LYS 56 H 0.02 0.67 0.28 -0.55 8.42 8.83 1a99A1 LYS 56 HA 0.02 0.04 0.58 -0.75 4.32 4.21 1a99A1 LYS 56 HB2 0.01 0.08 0.13 -0.04 1.87 2.04 1a99A1 LYS 56 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.78 1a99A1 LYS 56 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 1a99A1 LYS 56 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.38 1a99A1 LYS 56 HD2 -0.01 -0.06 -0.26 -0.04 1.69 1.32 1a99A1 LYS 56 HD3 0.01 0.02 -0.16 -0.04 1.68 1.50 1a99A1 LYS 56 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1a99A1 LYS 56 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1a99A1 VAL 57 H 0.04 0.17 0.14 -0.55 8.24 8.04 1a99A1 VAL 57 HA -0.03 0.22 1.05 -0.75 4.13 4.62 1a99A1 VAL 57 HB 0.06 -0.03 0.04 -0.04 2.12 2.14 1a99A1 VAL 57 HG13 -0.05 -0.03 -0.29 -0.04 0.97 0.56 1a99A1 VAL 57 HG23 0.17 0.03 -0.25 -0.04 0.95 0.86 1a99A1 VAL 58 H -0.14 0.91 0.42 -0.55 8.24 8.88 1a99A1 VAL 58 HA 0.03 0.12 0.84 -0.75 4.13 4.37 1a99A1 VAL 58 HB -0.27 -0.04 0.24 -0.04 2.12 2.01 1a99A1 VAL 58 HG13 0.16 0.00 -0.07 -0.04 0.97 1.02 1a99A1 VAL 58 HG23 -0.10 0.01 -0.08 -0.04 0.95 0.74 1a99A1 TYR 59 H 0.17 0.24 0.08 -0.55 8.29 8.22 1a99A1 TYR 59 HA -0.02 0.20 0.99 -0.75 4.56 4.98 1a99A1 TYR 59 HB2 -0.03 -0.03 -0.15 -0.04 3.06 2.81 1a99A1 TYR 59 HB3 0.01 0.01 0.09 -0.04 2.98 3.05 1a99A1 TYR 59 HD2 -0.04 -0.02 -0.17 -0.04 7.15 6.88 1a99A1 TYR 59 HE2 0.03 -0.03 -0.19 -0.04 6.85 6.62 1a99A1 ASP 60 H -0.24 0.82 0.40 -0.55 8.40 8.83 1a99A1 ASP 60 HA 0.00 0.15 0.96 -0.75 4.63 4.98 1a99A1 ASP 60 HB2 0.10 0.03 0.08 -0.04 2.71 2.89 1a99A1 ASP 60 HB3 0.23 0.01 0.02 -0.04 2.70 2.91 1a99A1 VAL 61 H -0.02 0.17 0.17 -0.55 8.24 8.01 1a99A1 VAL 61 HA -0.48 0.48 1.20 -0.75 4.13 4.58 1a99A1 VAL 61 HB -0.20 -0.04 -0.08 -0.04 2.12 1.76 1a99A1 VAL 61 HG13 -0.11 -0.00 -0.30 -0.04 0.97 0.52 1a99A1 VAL 61 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.82 1a99A1 PHE 62 H -0.85 0.45 0.26 -0.55 8.34 7.64 1a99A1 PHE 62 HA -0.18 0.19 0.70 -0.75 4.62 4.57 1a99A1 PHE 62 HB2 -0.39 -0.16 0.10 -0.04 3.15 2.67 1a99A1 PHE 62 HB3 -0.65 0.15 -0.17 -0.04 3.06 2.34 1a99A1 PHE 62 HD2 -1.70 -0.17 -0.32 -0.04 7.28 5.05 1a99A1 PHE 62 HE2 -1.80 0.03 -0.37 -0.04 7.38 5.20 1a99A1 PHE 62 HZ -1.01 0.25 -0.18 -0.04 7.32 6.34 1a99A1 ASP 63 H 0.09 0.15 0.13 -0.55 8.40 8.23 1a99A1 ASP 63 HA 0.25 0.20 0.79 -0.75 4.63 5.12 1a99A1 ASP 63 HB2 0.41 0.16 0.15 -0.04 2.71 3.40 1a99A1 ASP 63 HB3 0.19 0.05 -0.12 -0.04 2.70 2.78 1a99A1 SER 64 H 0.04 0.19 0.03 -0.55 8.46 8.17 1a99A1 SER 64 HA 0.23 0.18 0.82 -0.75 4.49 4.97 1a99A1 SER 64 HB2 0.12 0.23 -0.02 -0.04 3.95 4.23 1a99A1 SER 64 HB3 0.02 0.00 0.08 -0.04 3.93 3.98 1a99A1 ASN 65 H 0.00 0.24 0.15 -0.55 8.53 8.37 1a99A1 ASN 65 HA -0.53 0.13 0.43 -0.75 4.76 4.04 1a99A1 ASN 65 HB2 -0.53 -0.00 0.17 -0.04 2.88 2.47 1a99A1 ASN 65 HB3 -1.95 0.08 -0.04 -0.04 2.79 0.84 1a99A1 ASN 65 HD21 -0.01 -0.03 0.05 -0.04 7.03 6.99 1a99A1 ASN 65 HD22 -0.23 0.04 0.03 -0.04 7.74 7.53 1a99A1 GLU 66 H -0.09 0.07 -0.15 -0.55 8.60 7.87 1a99A1 GLU 66 HA 0.05 0.12 0.44 -0.75 4.29 4.14 1a99A1 GLU 66 HB2 0.03 -0.01 0.09 -0.04 2.09 2.15 1a99A1 GLU 66 HB3 0.05 0.12 -0.01 -0.04 1.99 2.11 1a99A1 GLU 66 HG2 0.10 0.11 0.02 -0.04 2.34 2.53 1a99A1 GLU 66 HG3 0.22 0.03 0.00 -0.04 2.34 2.55 1a99A1 VAL 67 H -0.10 0.04 -0.21 -0.55 8.24 7.42 1a99A1 VAL 67 HA -0.04 0.13 0.38 -0.75 4.13 3.83 1a99A1 VAL 67 HB -0.15 -0.01 0.12 -0.04 2.12 2.04 1a99A1 VAL 67 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.84 1a99A1 VAL 67 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 1a99A1 LEU 68 H -0.43 0.27 -0.28 -0.55 8.37 7.38 1a99A1 LEU 68 HA -0.22 0.08 0.33 -0.75 4.35 3.79 1a99A1 LEU 68 HB2 -1.27 -0.01 0.04 -0.04 1.64 0.36 1a99A1 LEU 68 HB3 -0.46 0.07 0.07 -0.04 1.64 1.27 1a99A1 LEU 68 HG -1.16 -0.02 -0.16 -0.04 1.64 0.26 1a99A1 LEU 68 HD13 -0.14 -0.01 -0.21 -0.04 0.93 0.53 1a99A1 LEU 68 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.72 1a99A1 GLU 69 H -0.15 0.54 -0.06 -0.55 8.60 8.39 1a99A1 GLU 69 HA -0.01 0.01 0.32 -0.75 4.29 3.86 1a99A1 GLU 69 HB2 0.13 -0.03 0.10 -0.04 2.09 2.25 1a99A1 GLU 69 HB3 0.05 0.05 0.13 -0.04 1.99 2.18 1a99A1 GLU 69 HG2 0.04 0.04 -0.18 -0.04 2.34 2.19 1a99A1 GLU 69 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1a99A1 GLY 70 H -0.04 0.50 -0.31 -0.55 8.43 8.04 1a99A1 GLY 70 HA2 -0.02 0.01 0.38 -0.51 4.01 3.86 1a99A1 GLY 70 HA3 -0.03 0.06 0.29 -0.51 4.01 3.82 1a99A1 LYS 71 H -0.06 0.43 -0.10 -0.55 8.42 8.15 1a99A1 LYS 71 HA -0.07 0.07 0.37 -0.75 4.32 3.94 1a99A1 LYS 71 HB2 -0.04 0.04 0.10 -0.04 1.87 1.93 1a99A1 LYS 71 HB3 -0.09 -0.00 -0.01 -0.04 1.79 1.64 1a99A1 LYS 71 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.35 1a99A1 LYS 71 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 1a99A1 LYS 71 HD2 -0.11 -0.02 -0.04 -0.04 1.69 1.47 1a99A1 LYS 71 HD3 -0.11 0.06 -0.01 -0.04 1.68 1.58 1a99A1 LYS 71 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 1a99A1 LYS 71 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1a99A1 LEU 72 H -0.05 0.49 -0.21 -0.55 8.37 8.05 1a99A1 LEU 72 HA -0.07 -0.01 0.39 -0.75 4.35 3.90 1a99A1 LEU 72 HB2 -0.07 0.05 0.08 -0.04 1.64 1.67 1a99A1 LEU 72 HB3 -0.17 -0.01 -0.06 -0.04 1.64 1.36 1a99A1 LEU 72 HG 0.01 0.07 -0.09 -0.04 1.64 1.58 1a99A1 LEU 72 HD13 0.08 -0.03 -0.17 -0.04 0.93 0.76 1a99A1 LEU 72 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1a99A1 MET 73 H -0.06 0.60 -0.06 -0.55 8.47 8.40 1a99A1 MET 73 HA -0.08 0.04 0.48 -0.75 4.52 4.21 1a99A1 MET 73 HB2 -0.04 0.09 0.15 -0.04 2.15 2.30 1a99A1 MET 73 HB3 -0.04 -0.04 0.03 -0.04 2.03 1.93 1a99A1 MET 73 HG2 -0.04 0.18 0.09 -0.04 2.63 2.82 1a99A1 MET 73 HG3 -0.03 -0.10 -0.02 -0.04 2.56 2.37 1a99A1 MET 73 HE3 -0.03 -0.02 -0.08 -0.04 2.10 1.94 1a99A1 ALA 74 H -0.06 0.47 -0.18 -0.55 8.40 8.08 1a99A1 ALA 74 HA -0.05 -0.05 0.37 -0.75 4.34 3.86 1a99A1 ALA 74 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 1a99A1 GLY 75 H -0.08 0.14 -0.80 -0.55 8.43 7.15 1a99A1 GLY 75 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 1a99A1 GLY 75 HA3 -0.07 0.07 0.40 -0.51 4.01 3.90 1a99A1 SER 76 H -0.08 0.09 0.12 -0.55 8.46 8.05 1a99A1 SER 76 HA -0.10 -0.07 0.34 -0.75 4.49 3.90 1a99A1 SER 76 HB2 -0.10 0.17 -0.11 -0.04 3.95 3.87 1a99A1 SER 76 HB3 -0.11 -0.03 0.13 -0.04 3.93 3.89 1a99A1 THR 77 H -0.15 0.03 -0.13 -0.55 8.28 7.48 1a99A1 THR 77 HA -0.35 0.20 0.31 -0.75 4.39 3.79 1a99A1 THR 77 HB -0.56 -0.02 -0.11 -0.04 4.32 3.59 1a99A1 THR 77 HG23 -0.08 0.01 -0.25 -0.04 1.22 0.85 1a99A1 GLY 78 H -0.25 0.04 -0.17 -0.55 8.43 7.51 1a99A1 GLY 78 HA2 -0.25 0.01 0.21 -0.51 4.01 3.47 1a99A1 GLY 78 HA3 -0.43 0.19 0.55 -0.51 4.01 3.81 1a99A1 PHE 79 H -0.18 0.01 -0.12 -0.55 8.34 7.50 1a99A1 PHE 79 HA -0.00 0.18 0.77 -0.75 4.62 4.80 1a99A1 PHE 79 HB2 -0.04 -0.06 -0.13 -0.04 3.15 2.88 1a99A1 PHE 79 HB3 0.01 0.09 -0.11 -0.04 3.06 3.00 1a99A1 PHE 79 HD2 -0.13 -0.01 -0.21 -0.04 7.28 6.89 1a99A1 PHE 79 HE2 -0.57 -0.01 -0.14 -0.04 7.38 6.62 1a99A1 PHE 79 HZ -0.76 -0.01 -0.11 -0.04 7.32 6.39 1a99A1 ASP 80 H 0.22 0.64 0.39 -0.55 8.40 9.10 1a99A1 ASP 80 HA 0.11 0.07 0.77 -0.75 4.63 4.83 1a99A1 ASP 80 HB2 0.09 0.07 0.17 -0.04 2.71 3.00 1a99A1 ASP 80 HB3 0.08 0.05 0.05 -0.04 2.70 2.84 1a99A1 LEU 81 H 0.11 0.29 0.32 -0.55 8.37 8.55 1a99A1 LEU 81 HA 0.09 0.37 0.96 -0.75 4.35 5.02 1a99A1 LEU 81 HB2 0.07 -0.10 0.06 -0.04 1.64 1.63 1a99A1 LEU 81 HB3 0.25 0.03 0.00 -0.04 1.64 1.88 1a99A1 LEU 81 HG 0.06 -0.08 -0.41 -0.04 1.64 1.17 1a99A1 LEU 81 HD13 0.10 0.01 -0.09 -0.04 0.93 0.91 1a99A1 LEU 81 HD23 0.12 0.04 -0.09 -0.04 0.89 0.92 1a99A1 VAL 82 H -0.02 0.63 0.40 -0.55 8.24 8.71 1a99A1 VAL 82 HA -0.12 0.35 0.99 -0.75 4.13 4.59 1a99A1 VAL 82 HB 0.00 -0.08 0.00 -0.04 2.12 2.01 1a99A1 VAL 82 HG13 0.11 -0.02 -0.25 -0.04 0.97 0.77 1a99A1 VAL 82 HG23 0.17 0.02 -0.15 -0.04 0.95 0.95 1a99A1 VAL 83 H -0.11 0.20 0.15 -0.55 8.24 7.93 1a99A1 VAL 83 HA -0.23 0.62 1.25 -0.75 4.13 5.01 1a99A1 VAL 83 HB -0.09 -0.20 0.25 -0.04 2.12 2.04 1a99A1 VAL 83 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.86 1a99A1 VAL 83 HG23 -1.18 0.05 -0.16 -0.04 0.95 -0.38 1a99A1 PRO 84 HA 0.09 -0.00 0.59 -0.51 4.44 4.61 1a99A1 PRO 84 HB2 0.16 0.04 -0.10 -0.04 2.28 2.34 1a99A1 PRO 84 HB3 0.06 -0.00 -0.06 -0.04 2.02 1.98 1a99A1 PRO 84 HG2 0.05 0.02 -0.16 -0.04 2.03 1.90 1a99A1 PRO 84 HG3 0.08 0.05 -0.15 -0.04 2.03 1.97 1a99A1 PRO 84 HD2 -0.07 0.41 0.11 -0.04 3.68 4.09 1a99A1 PRO 84 HD3 -0.03 0.04 -0.33 -0.04 3.65 3.28 1a99A1 SER 85 H 0.18 0.01 0.15 -0.55 8.46 8.24 1a99A1 SER 85 HA 0.25 0.19 0.49 -0.75 4.49 4.66 1a99A1 SER 85 HB2 0.30 -0.11 0.09 -0.04 3.95 4.19 1a99A1 SER 85 HB3 0.24 -0.05 0.07 -0.04 3.93 4.15 1a99A1 ALA 86 H 0.22 0.47 0.27 -0.55 8.40 8.82 1a99A1 ALA 86 HA 0.12 0.11 0.31 -0.75 4.34 4.13 1a99A1 ALA 86 HB3 0.13 0.05 0.12 -0.04 1.41 1.66 1a99A1 SER 87 H -0.01 0.04 -0.15 -0.55 8.46 7.79 1a99A1 SER 87 HA -0.33 0.20 0.44 -0.75 4.49 4.04 1a99A1 SER 87 HB2 -0.03 0.06 -0.16 -0.04 3.95 3.78 1a99A1 SER 87 HB3 -0.05 0.13 0.05 -0.04 3.93 4.02 1a99A1 PHE 88 H 0.48 0.10 -0.29 -0.55 8.34 8.07 1a99A1 PHE 88 HA 0.05 0.10 0.48 -0.75 4.62 4.50 1a99A1 PHE 88 HB2 0.08 0.05 0.04 -0.04 3.15 3.29 1a99A1 PHE 88 HB3 0.05 0.05 0.01 -0.04 3.06 3.12 1a99A1 PHE 88 HD2 0.05 0.01 -0.05 -0.04 7.28 7.25 1a99A1 PHE 88 HE2 0.06 0.02 -0.08 -0.04 7.38 7.33 1a99A1 PHE 88 HZ 0.06 -0.06 -0.04 -0.04 7.32 7.24 1a99A1 LEU 89 H 0.20 0.26 -0.41 -0.55 8.37 7.87 1a99A1 LEU 89 HA 0.30 0.01 0.32 -0.75 4.35 4.22 1a99A1 LEU 89 HB2 0.15 0.03 -0.08 -0.04 1.64 1.69 1a99A1 LEU 89 HB3 0.15 0.24 0.07 -0.04 1.64 2.05 1a99A1 LEU 89 HG 0.06 -0.00 -0.20 -0.04 1.64 1.46 1a99A1 LEU 89 HD13 0.14 0.00 -0.27 -0.04 0.93 0.76 1a99A1 LEU 89 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.64 1a99A1 GLU 90 H 0.14 0.43 -0.16 -0.55 8.60 8.47 1a99A1 GLU 90 HA 0.11 0.19 0.38 -0.75 4.29 4.22 1a99A1 GLU 90 HB2 0.27 0.01 0.21 -0.04 2.09 2.55 1a99A1 GLU 90 HB3 0.14 0.00 0.12 -0.04 1.99 2.22 1a99A1 GLU 90 HG2 0.07 -0.07 -0.09 -0.04 2.34 2.21 1a99A1 GLU 90 HG3 0.10 0.19 0.17 -0.04 2.34 2.76 1a99A1 ARG 91 H 0.06 0.19 -0.36 -0.55 8.46 7.80 1a99A1 ARG 91 HA 0.00 0.07 0.47 -0.75 4.34 4.13 1a99A1 ARG 91 HB2 -0.04 -0.01 0.11 -0.04 1.90 1.92 1a99A1 ARG 91 HB3 0.02 0.08 0.12 -0.04 1.80 1.98 1a99A1 ARG 91 HG2 -0.01 0.02 -0.15 -0.04 1.67 1.49 1a99A1 ARG 91 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 1a99A1 ARG 91 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1a99A1 ARG 91 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.11 1a99A1 GLN 92 H 0.09 0.50 -0.10 -0.55 8.47 8.42 1a99A1 GLN 92 HA -0.06 0.04 0.38 -0.75 4.36 3.97 1a99A1 GLN 92 HB2 0.22 0.10 0.10 -0.04 2.15 2.53 1a99A1 GLN 92 HB3 -0.24 -0.06 -0.01 -0.04 2.02 1.67 1a99A1 GLN 92 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.33 1a99A1 GLN 92 HG3 0.08 -0.02 0.05 -0.04 2.39 2.46 1a99A1 GLN 92 HE21 0.12 -0.12 -0.11 -0.04 6.97 6.83 1a99A1 GLN 92 HE22 0.16 -0.04 -0.01 -0.04 7.69 7.76 1a99A1 LEU 93 H 0.04 0.53 -0.32 -0.55 8.37 8.08 1a99A1 LEU 93 HA -0.16 -0.06 0.61 -0.75 4.35 3.99 1a99A1 LEU 93 HB2 -0.39 -0.00 0.06 -0.04 1.64 1.26 1a99A1 LEU 93 HB3 -0.07 -0.06 -0.01 -0.04 1.64 1.46 1a99A1 LEU 93 HG 0.03 0.14 0.08 -0.04 1.64 1.85 1a99A1 LEU 93 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 1a99A1 LEU 93 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1a99A1 THR 94 H -0.03 0.35 -0.26 -0.55 8.28 7.78 1a99A1 THR 94 HA -0.04 0.05 0.45 -0.75 4.39 4.10 1a99A1 THR 94 HB -0.03 0.18 0.18 -0.04 4.32 4.62 1a99A1 THR 94 HG23 -0.02 -0.03 -0.01 -0.04 1.22 1.12 1a99A1 ALA 95 H -0.07 0.20 -0.37 -0.55 8.40 7.61 1a99A1 ALA 95 HA -0.05 0.10 0.52 -0.75 4.34 4.15 1a99A1 ALA 95 HB3 -0.08 0.01 0.09 -0.04 1.41 1.39 1a99A1 GLY 96 H -0.10 0.41 -0.74 -0.55 8.43 7.46 1a99A1 GLY 96 HA2 -0.08 0.08 0.31 -0.51 4.01 3.80 1a99A1 GLY 96 HA3 -0.05 0.03 0.39 -0.51 4.01 3.87 1a99A1 VAL 97 H -0.27 0.31 -0.08 -0.55 8.24 7.65 1a99A1 VAL 97 HA -0.22 0.13 0.43 -0.75 4.13 3.72 1a99A1 VAL 97 HB -0.93 -0.01 -0.05 -0.04 2.12 1.09 1a99A1 VAL 97 HG13 -0.60 -0.04 -0.13 -0.04 0.97 0.16 1a99A1 VAL 97 HG23 -0.24 0.02 -0.09 -0.04 0.95 0.59 1a99A1 PHE 98 H -0.22 0.10 -0.12 -0.55 8.34 7.55 1a99A1 PHE 98 HA 0.08 0.07 0.99 -0.75 4.62 5.01 1a99A1 PHE 98 HB2 -0.03 -0.03 -0.10 -0.04 3.15 2.94 1a99A1 PHE 98 HB3 0.22 0.17 -0.05 -0.04 3.06 3.36 1a99A1 PHE 98 HD2 -0.01 0.05 -0.43 -0.04 7.28 6.85 1a99A1 PHE 98 HE2 0.03 -0.01 -0.21 -0.04 7.38 7.14 1a99A1 PHE 98 HZ 0.02 -0.06 -0.19 -0.04 7.32 7.04 1a99A1 GLN 99 H 0.33 0.54 0.19 -0.55 8.47 8.99 1a99A1 GLN 99 HA 0.32 0.18 0.87 -0.75 4.36 4.97 1a99A1 GLN 99 HB2 0.13 0.07 0.07 -0.04 2.15 2.38 1a99A1 GLN 99 HB3 0.15 -0.01 0.10 -0.04 2.02 2.22 1a99A1 GLN 99 HG2 0.17 0.02 -0.19 -0.04 2.40 2.36 1a99A1 GLN 99 HG3 0.15 -0.04 -0.05 -0.04 2.39 2.42 1a99A1 GLN 99 HE21 0.09 -0.01 -0.03 -0.04 6.97 6.99 1a99A1 GLN 99 HE22 0.10 0.14 -0.05 -0.04 7.69 7.84 1a99A1 PRO 100 HA -0.65 0.11 0.55 -0.51 4.44 3.94 1a99A1 PRO 100 HB2 -0.37 0.07 0.01 -0.04 2.28 1.96 1a99A1 PRO 100 HB3 -1.02 -0.03 0.04 -0.04 2.02 0.97 1a99A1 PRO 100 HG2 -0.08 -0.02 0.04 -0.04 2.03 1.93 1a99A1 PRO 100 HG3 -0.10 0.01 0.06 -0.04 2.03 1.97 1a99A1 PRO 100 HD2 0.09 0.06 0.21 -0.04 3.68 3.99 1a99A1 PRO 100 HD3 0.22 0.16 0.20 -0.04 3.65 4.19 1a99A1 LEU 101 H -0.19 0.59 0.34 -0.55 8.37 8.56 1a99A1 LEU 101 HA 0.10 0.03 0.54 -0.75 4.35 4.27 1a99A1 LEU 101 HB2 -0.10 0.09 -0.03 -0.04 1.64 1.55 1a99A1 LEU 101 HB3 0.01 -0.06 -0.19 -0.04 1.64 1.36 1a99A1 LEU 101 HG 0.07 0.14 -0.11 -0.04 1.64 1.69 1a99A1 LEU 101 HD13 0.25 -0.01 -0.30 -0.04 0.93 0.83 1a99A1 LEU 101 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 1a99A1 ASP 102 H 0.29 0.18 0.10 -0.55 8.40 8.41 1a99A1 ASP 102 HA -0.09 0.10 0.56 -0.75 4.63 4.46 1a99A1 ASP 102 HB2 -0.03 0.11 0.10 -0.04 2.71 2.86 1a99A1 ASP 102 HB3 -0.23 -0.00 0.21 -0.04 2.70 2.63 1a99A1 LYS 103 H -0.22 0.36 0.13 -0.55 8.42 8.14 1a99A1 LYS 103 HA -0.26 0.09 0.27 -0.75 4.32 3.67 1a99A1 LYS 103 HB2 -0.35 0.00 0.09 -0.04 1.87 1.57 1a99A1 LYS 103 HB3 -0.52 0.01 0.06 -0.04 1.79 1.29 1a99A1 LYS 103 HG2 -1.26 -0.04 -0.06 -0.04 1.46 0.06 1a99A1 LYS 103 HG3 -0.57 0.18 0.01 -0.04 1.46 1.04 1a99A1 LYS 103 HD2 -0.63 -0.04 0.01 -0.04 1.69 0.99 1a99A1 LYS 103 HD3 -2.08 -0.06 0.00 -0.04 1.68 -0.49 1a99A1 LYS 103 HE2 -1.07 -0.03 0.04 -0.04 2.99 1.88 1a99A1 LYS 103 HE3 -0.47 0.04 0.06 -0.04 2.99 2.58 1a99A1 SER 104 H -0.13 0.07 -0.41 -0.55 8.46 7.45 1a99A1 SER 104 HA -0.07 0.11 0.38 -0.75 4.49 4.15 1a99A1 SER 104 HB2 -0.06 0.02 0.07 -0.04 3.95 3.94 1a99A1 SER 104 HB3 -0.08 -0.02 0.04 -0.04 3.93 3.84 1a99A1 LYS 105 H -0.12 0.49 -0.41 -0.55 8.42 7.82 1a99A1 LYS 105 HA -0.07 0.16 0.73 -0.75 4.32 4.38 1a99A1 LYS 105 HB2 -0.46 0.14 0.07 -0.04 1.87 1.58 1a99A1 LYS 105 HB3 -0.30 -0.04 0.15 -0.04 1.79 1.56 1a99A1 LYS 105 HG2 -0.19 0.02 -0.09 -0.04 1.46 1.16 1a99A1 LYS 105 HG3 -0.25 -0.08 -0.07 -0.04 1.46 1.01 1a99A1 LYS 105 HD2 -0.29 -0.01 -0.01 -0.04 1.69 1.33 1a99A1 LYS 105 HD3 -0.90 0.00 0.02 -0.04 1.68 0.76 1a99A1 LYS 105 HE2 -0.43 0.02 0.04 -0.04 2.99 2.57 1a99A1 LYS 105 HE3 -0.19 0.00 0.01 -0.04 2.99 2.77 1a99A1 LEU 106 H 0.02 0.46 -0.58 -0.55 8.37 7.72 1a99A1 LEU 106 HA 0.16 0.14 0.72 -0.75 4.35 4.61 1a99A1 LEU 106 HB2 0.26 0.03 0.12 -0.04 1.64 2.01 1a99A1 LEU 106 HB3 0.39 -0.05 -0.01 -0.04 1.64 1.93 1a99A1 LEU 106 HG 0.25 -0.04 -0.53 -0.04 1.64 1.28 1a99A1 LEU 106 HD13 0.30 -0.01 -0.19 -0.04 0.93 0.98 1a99A1 LEU 106 HD23 0.33 0.03 -0.11 -0.04 0.89 1.10 1a99A1 PRO 107 HA 0.07 0.10 0.36 -0.51 4.44 4.46 1a99A1 PRO 107 HB2 0.05 -0.00 0.02 -0.04 2.28 2.30 1a99A1 PRO 107 HB3 0.04 0.04 0.07 -0.04 2.02 2.12 1a99A1 PRO 107 HG2 0.05 0.04 0.02 -0.04 2.03 2.09 1a99A1 PRO 107 HG3 0.03 0.10 0.00 -0.04 2.03 2.13 1a99A1 PRO 107 HD2 0.09 0.08 0.06 -0.04 3.68 3.87 1a99A1 PRO 107 HD3 0.06 0.24 -0.53 -0.04 3.65 3.38 1a99A1 GLU 108 H 0.10 0.15 -0.22 -0.55 8.60 8.08 1a99A1 GLU 108 HA 0.07 0.14 0.61 -0.75 4.29 4.36 1a99A1 GLU 108 HB2 0.04 0.05 -0.01 -0.04 2.09 2.13 1a99A1 GLU 108 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 1a99A1 GLU 108 HG2 0.03 0.02 -0.10 -0.04 2.34 2.25 1a99A1 GLU 108 HG3 0.05 -0.04 -0.01 -0.04 2.34 2.30 1a99A1 TRP 109 H 0.31 0.54 -0.46 -0.55 7.97 7.81 1a99A1 TRP 109 HA 0.02 0.03 0.36 -0.75 4.62 4.27 1a99A1 TRP 109 HB2 0.02 0.26 0.17 -0.04 3.23 3.64 1a99A1 TRP 109 HB3 0.01 -0.01 0.06 -0.04 3.23 3.25 1a99A1 TRP 109 HD1 0.01 -0.02 -0.14 -0.04 7.22 7.03 1a99A1 TRP 109 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 1a99A1 TRP 109 HE3 0.05 -0.01 -0.03 -0.04 7.59 7.55 1a99A1 TRP 109 HZ2 0.03 0.05 0.06 -0.04 7.44 7.54 1a99A1 TRP 109 HZ3 0.06 -0.04 -0.12 -0.04 7.13 6.98 1a99A1 TRP 109 HH2 0.05 0.09 -0.20 -0.04 7.19 7.08 1a99A1 LYS 110 H 0.17 0.18 -0.34 -0.55 8.42 7.87 1a99A1 LYS 110 HA 0.09 0.06 0.30 -0.75 4.32 4.01 1a99A1 LYS 110 HB2 0.05 -0.00 -0.00 -0.04 1.87 1.88 1a99A1 LYS 110 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 1a99A1 LYS 110 HG2 0.06 -0.02 0.04 -0.04 1.46 1.50 1a99A1 LYS 110 HG3 0.10 -0.01 0.05 -0.04 1.46 1.56 1a99A1 LYS 110 HD2 0.17 -0.12 0.09 -0.04 1.69 1.79 1a99A1 LYS 110 HD3 0.09 0.16 0.18 -0.04 1.68 2.06 1a99A1 LYS 110 HE2 0.05 -0.05 0.05 -0.04 2.99 3.00 1a99A1 LYS 110 HE3 0.08 -0.05 0.03 -0.04 2.99 3.00 1a99A1 ASN 111 H -0.03 0.60 -0.47 -0.55 8.53 8.09 1a99A1 ASN 111 HA -0.04 0.01 0.49 -0.75 4.76 4.47 1a99A1 ASN 111 HB2 -0.08 0.19 0.13 -0.04 2.88 3.07 1a99A1 ASN 111 HB3 -0.06 -0.25 0.09 -0.04 2.79 2.53 1a99A1 ASN 111 HD21 -0.02 -0.14 0.06 -0.04 7.03 6.88 1a99A1 ASN 111 HD22 -0.05 0.59 0.18 -0.04 7.74 8.42 1a99A1 LEU 112 H -0.21 0.52 -0.10 -0.55 8.37 8.03 1a99A1 LEU 112 HA -0.14 0.00 0.59 -0.75 4.35 4.05 1a99A1 LEU 112 HB2 -0.44 0.09 0.11 -0.04 1.64 1.36 1a99A1 LEU 112 HB3 -0.29 -0.01 0.02 -0.04 1.64 1.32 1a99A1 LEU 112 HG -0.42 -0.02 0.09 -0.04 1.64 1.24 1a99A1 LEU 112 HD13 -1.30 -0.00 0.06 -0.04 0.93 -0.36 1a99A1 LEU 112 HD23 -0.23 -0.02 -0.12 -0.04 0.89 0.48 1a99A1 ASP 113 H -0.06 0.76 0.43 -0.55 8.40 8.98 1a99A1 ASP 113 HA -0.03 0.13 0.55 -0.75 4.63 4.52 1a99A1 ASP 113 HB2 0.01 0.10 0.10 -0.04 2.71 2.88 1a99A1 ASP 113 HB3 -0.04 -0.16 0.16 -0.04 2.70 2.62 1a99A1 PRO 114 HA -0.02 0.12 0.50 -0.51 4.44 4.53 1a99A1 PRO 114 HB2 -0.00 0.01 0.02 -0.04 2.28 2.26 1a99A1 PRO 114 HB3 0.01 0.10 0.13 -0.04 2.02 2.22 1a99A1 PRO 114 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.06 1a99A1 PRO 114 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 1a99A1 PRO 114 HD2 -0.02 0.02 0.29 -0.04 3.68 3.94 1a99A1 PRO 114 HD3 -0.02 0.36 0.28 -0.04 3.65 4.24 1a99A1 GLU 115 H -0.04 0.16 -0.13 -0.55 8.60 8.05 1a99A1 GLU 115 HA -0.06 0.12 0.49 -0.75 4.29 4.09 1a99A1 GLU 115 HB2 -0.07 0.00 0.03 -0.04 2.09 2.02 1a99A1 GLU 115 HB3 -0.08 0.05 0.01 -0.04 1.99 1.93 1a99A1 GLU 115 HG2 -0.02 0.05 0.02 -0.04 2.34 2.34 1a99A1 GLU 115 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 1a99A1 LEU 116 H -0.11 0.15 -0.27 -0.55 8.37 7.59 1a99A1 LEU 116 HA -0.34 0.07 0.45 -0.75 4.35 3.77 1a99A1 LEU 116 HB2 -0.12 0.16 0.11 -0.04 1.64 1.74 1a99A1 LEU 116 HB3 -0.19 -0.01 -0.03 -0.04 1.64 1.37 1a99A1 LEU 116 HG -0.18 -0.06 -0.02 -0.04 1.64 1.33 1a99A1 LEU 116 HD13 0.01 0.02 -0.04 -0.04 0.93 0.87 1a99A1 LEU 116 HD23 -0.71 0.00 -0.07 -0.04 0.89 0.08 1a99A1 LEU 117 H -0.10 0.30 -0.36 -0.55 8.37 7.67 1a99A1 LEU 117 HA -0.06 0.06 0.44 -0.75 4.35 4.03 1a99A1 LEU 117 HB2 -0.02 0.11 0.11 -0.04 1.64 1.80 1a99A1 LEU 117 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.59 1a99A1 LEU 117 HG -0.11 0.09 -0.09 -0.04 1.64 1.49 1a99A1 LEU 117 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 1a99A1 LEU 117 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 1a99A1 LYS 118 H -0.08 0.33 -0.32 -0.55 8.42 7.79 1a99A1 LYS 118 HA -0.03 0.04 0.45 -0.75 4.32 4.02 1a99A1 LYS 118 HB2 -0.08 0.18 0.21 -0.04 1.87 2.15 1a99A1 LYS 118 HB3 -0.05 -0.03 -0.01 -0.04 1.79 1.67 1a99A1 LYS 118 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1a99A1 LYS 118 HG3 -0.02 0.13 0.08 -0.04 1.46 1.61 1a99A1 LYS 118 HD2 -0.04 -0.03 0.06 -0.04 1.69 1.64 1a99A1 LYS 118 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1a99A1 LYS 118 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1a99A1 LYS 118 HE3 -0.01 0.05 -0.08 -0.04 2.99 2.91 1a99A1 LEU 119 H -0.20 0.43 -0.11 -0.55 8.37 7.94 1a99A1 LEU 119 HA -0.15 0.05 0.35 -0.75 4.35 3.84 1a99A1 LEU 119 HB2 -0.78 0.07 0.05 -0.04 1.64 0.94 1a99A1 LEU 119 HB3 -0.51 -0.04 0.00 -0.04 1.64 1.06 1a99A1 LEU 119 HG -0.28 0.29 0.10 -0.04 1.64 1.71 1a99A1 LEU 119 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.58 1a99A1 LEU 119 HD23 -0.10 -0.03 -0.03 -0.04 0.89 0.69 1a99A1 VAL 120 H -0.23 0.45 -0.34 -0.55 8.24 7.57 1a99A1 VAL 120 HA 0.04 -0.01 0.48 -0.75 4.13 3.89 1a99A1 VAL 120 HB -0.03 0.15 0.09 -0.04 2.12 2.28 1a99A1 VAL 120 HG13 0.11 -0.03 -0.08 -0.04 0.97 0.93 1a99A1 VAL 120 HG23 -0.16 0.01 -0.01 -0.04 0.95 0.75 1a99A1 ALA 121 H -0.03 0.38 -0.45 -0.55 8.40 7.75 1a99A1 ALA 121 HA 0.07 0.35 0.31 -0.75 4.34 4.32 1a99A1 ALA 121 HB3 0.02 0.03 0.18 -0.04 1.41 1.59 1a99A1 LYS 122 H -0.06 0.33 -0.55 -0.55 8.42 7.60 1a99A1 LYS 122 HA -0.07 0.04 0.39 -0.75 4.32 3.92 1a99A1 LYS 122 HB2 -0.28 0.14 0.06 -0.04 1.87 1.74 1a99A1 LYS 122 HB3 -0.27 -0.05 0.00 -0.04 1.79 1.43 1a99A1 LYS 122 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.32 1a99A1 LYS 122 HG3 -0.07 0.11 0.03 -0.04 1.46 1.48 1a99A1 LYS 122 HD2 -0.04 -0.04 0.00 -0.04 1.69 1.57 1a99A1 LYS 122 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 1a99A1 LYS 122 HE2 -0.03 0.20 0.13 -0.04 2.99 3.25 1a99A1 LYS 122 HE3 -0.17 -0.03 0.01 -0.04 2.99 2.75 1a99A1 HIS 123 H 0.03 0.28 -0.36 -0.55 8.41 7.82 1a99A1 HIS 123 HA 0.07 0.12 0.76 -0.75 4.63 4.82 1a99A1 HIS 123 HB2 0.10 0.07 0.03 -0.04 3.26 3.42 1a99A1 HIS 123 HB3 0.10 -0.03 0.07 -0.04 3.20 3.30 1a99A1 HIS 123 HD2 0.09 0.09 0.02 -0.04 6.97 7.12 1a99A1 HIS 123 HE1 0.13 0.35 0.06 -0.04 7.75 8.24 1a99A1 ASP 124 H 0.13 0.37 -0.09 -0.55 8.40 8.27 1a99A1 ASP 124 HA 0.17 0.18 0.72 -0.75 4.63 4.95 1a99A1 ASP 124 HB2 0.19 0.00 -0.16 -0.04 2.71 2.70 1a99A1 ASP 124 HB3 0.17 0.06 0.07 -0.04 2.70 2.96 1a99A1 PRO 125 HA 0.06 -0.01 0.72 -0.51 4.44 4.70 1a99A1 PRO 125 HB2 0.05 -0.02 0.03 -0.04 2.28 2.31 1a99A1 PRO 125 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 1a99A1 PRO 125 HG2 0.08 -0.01 0.06 -0.04 2.03 2.12 1a99A1 PRO 125 HG3 0.05 0.06 0.02 -0.04 2.03 2.12 1a99A1 PRO 125 HD2 0.13 0.06 0.07 -0.04 3.68 3.90 1a99A1 PRO 125 HD3 0.08 0.21 -0.40 -0.04 3.65 3.50 1a99A1 ASP 126 H 0.05 0.17 0.25 -0.55 8.40 8.33 1a99A1 ASP 126 HA 0.05 0.02 0.33 -0.75 4.63 4.28 1a99A1 ASP 126 HB2 0.04 0.33 -0.01 -0.04 2.71 3.03 1a99A1 ASP 126 HB3 0.01 -0.00 0.18 -0.04 2.70 2.85 1a99A1 ASN 127 H 0.11 0.38 -0.18 -0.55 8.53 8.29 1a99A1 ASN 127 HA 0.17 0.03 0.27 -0.75 4.76 4.48 1a99A1 ASN 127 HB2 0.23 0.08 -0.06 -0.04 2.88 3.10 1a99A1 ASN 127 HB3 0.40 0.05 0.19 -0.04 2.79 3.39 1a99A1 ASN 127 HD21 0.08 0.40 0.14 -0.04 7.03 7.61 1a99A1 ASN 127 HD22 0.15 -0.03 0.03 -0.04 7.74 7.86 1a99A1 LYS 128 H 0.11 0.21 -0.42 -0.55 8.42 7.76 1a99A1 LYS 128 HA -0.15 0.20 0.53 -0.75 4.32 4.14 1a99A1 LYS 128 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.79 1a99A1 LYS 128 HB3 -0.50 -0.05 0.04 -0.04 1.79 1.24 1a99A1 LYS 128 HG2 -0.09 0.01 -0.00 -0.04 1.46 1.33 1a99A1 LYS 128 HG3 0.01 0.15 -0.01 -0.04 1.46 1.56 1a99A1 LYS 128 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1a99A1 LYS 128 HD3 -0.11 -0.04 0.01 -0.04 1.68 1.50 1a99A1 LYS 128 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.92 1a99A1 LYS 128 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.90 1a99A1 PHE 129 H 0.26 -0.02 -0.20 -0.55 8.34 7.83 1a99A1 PHE 129 HA 0.06 0.21 1.26 -0.75 4.62 5.39 1a99A1 PHE 129 HB2 0.09 -0.03 -0.08 -0.04 3.15 3.08 1a99A1 PHE 129 HB3 0.05 -0.02 -0.11 -0.04 3.06 2.93 1a99A1 PHE 129 HD2 0.13 0.01 -0.38 -0.04 7.28 7.00 1a99A1 PHE 129 HE2 0.09 0.09 -0.15 -0.04 7.38 7.37 1a99A1 PHE 129 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 1a99A1 ALA 130 H 0.24 0.05 -0.02 -0.55 8.40 8.12 1a99A1 ALA 130 HA 0.15 0.39 1.14 -0.75 4.34 5.27 1a99A1 ALA 130 HB3 0.11 -0.04 -0.17 -0.04 1.41 1.27 1a99A1 MET 131 H 0.22 0.61 0.25 -0.55 8.47 9.00 1a99A1 MET 131 HA 0.12 0.23 0.85 -0.75 4.52 4.97 1a99A1 MET 131 HB2 0.33 0.00 -0.04 -0.04 2.15 2.41 1a99A1 MET 131 HB3 0.20 -0.11 0.14 -0.04 2.03 2.22 1a99A1 MET 131 HG2 -0.09 0.21 -0.23 -0.04 2.63 2.49 1a99A1 MET 131 HG3 -0.41 0.01 -0.02 -0.04 2.56 2.10 1a99A1 MET 131 HE3 -0.09 -0.01 -0.10 -0.04 2.10 1.86 1a99A1 PRO 132 HA 0.15 0.04 0.37 -0.51 4.44 4.49 1a99A1 PRO 132 HB2 -0.03 -0.01 -0.04 -0.04 2.28 2.16 1a99A1 PRO 132 HB3 0.03 0.02 -0.04 -0.04 2.02 1.99 1a99A1 PRO 132 HG2 -0.10 0.03 -0.03 -0.04 2.03 1.89 1a99A1 PRO 132 HG3 0.00 0.02 -0.02 -0.04 2.03 2.00 1a99A1 PRO 132 HD2 -0.29 0.10 0.18 -0.04 3.68 3.64 1a99A1 PRO 132 HD3 0.04 0.33 0.18 -0.04 3.65 4.16 1a99A1 TYR 133 H 0.28 0.55 0.33 -0.55 8.29 8.89 1a99A1 TYR 133 HA 0.03 0.15 0.86 -0.75 4.56 4.85 1a99A1 TYR 133 HB2 0.39 0.03 -0.07 -0.04 3.06 3.37 1a99A1 TYR 133 HB3 0.15 -0.00 0.05 -0.04 2.98 3.14 1a99A1 TYR 133 HD2 -0.10 -0.02 -0.04 -0.04 7.15 6.94 1a99A1 TYR 133 HE2 -0.50 0.00 -0.04 -0.04 6.85 6.27 1a99A1 MET 134 H 0.18 0.18 0.22 -0.55 8.47 8.51 1a99A1 MET 134 HA -0.15 0.29 0.95 -0.75 4.52 4.85 1a99A1 MET 134 HB2 -0.36 -0.11 -0.02 -0.04 2.15 1.61 1a99A1 MET 134 HB3 -0.29 0.05 0.02 -0.04 2.03 1.76 1a99A1 MET 134 HG2 -1.72 -0.09 -0.34 -0.04 2.63 0.44 1a99A1 MET 134 HG3 -1.22 0.01 -0.14 -0.04 2.56 1.17 1a99A1 MET 134 HE3 -0.70 0.02 -0.09 -0.04 2.10 1.28 1a99A1 TRP 135 H -0.14 0.66 0.31 -0.55 7.97 8.25 1a99A1 TRP 135 HA -0.35 -0.02 0.74 -0.75 4.62 4.23 1a99A1 TRP 135 HB2 -0.27 0.16 0.27 -0.04 3.23 3.35 1a99A1 TRP 135 HB3 0.11 -0.05 -0.21 -0.04 3.23 3.04 1a99A1 TRP 135 HD1 -0.06 -0.00 -0.34 -0.04 7.22 6.78 1a99A1 TRP 135 HE1 -0.11 0.02 -0.09 -0.04 10.20 9.98 1a99A1 TRP 135 HE3 -0.42 0.08 -0.02 -0.04 7.59 7.19 1a99A1 TRP 135 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.35 1a99A1 TRP 135 HZ3 -0.09 -0.01 -0.13 -0.04 7.13 6.86 1a99A1 TRP 135 HH2 0.01 0.02 -0.09 -0.04 7.19 7.09 1a99A1 ALA 136 H -0.85 0.39 0.35 -0.55 8.40 7.74 1a99A1 ALA 136 HA -0.78 0.24 0.56 -0.75 4.34 3.61 1a99A1 ALA 136 HB3 -0.23 -0.02 0.13 -0.04 1.41 1.25 1a99A1 THR 137 H -0.10 0.15 0.31 -0.55 8.28 8.09 1a99A1 THR 137 HA 0.11 0.27 1.21 -0.75 4.39 5.22 1a99A1 THR 137 HB 0.17 0.11 0.05 -0.04 4.32 4.61 1a99A1 THR 137 HG23 0.10 0.01 -0.19 -0.04 1.22 1.09 1a99A1 THR 138 H 0.29 0.62 0.31 -0.55 8.28 8.96 1a99A1 THR 138 HA 0.42 0.12 0.92 -0.75 4.39 5.10 1a99A1 THR 138 HB 0.24 -0.03 0.22 -0.04 4.32 4.71 1a99A1 THR 138 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1a99A1 GLY 139 H 0.34 0.61 0.28 -0.55 8.43 9.12 1a99A1 GLY 139 HA2 -0.11 0.15 0.86 -0.51 4.01 4.40 1a99A1 GLY 139 HA3 -0.42 0.17 0.47 -0.51 4.01 3.71 1a99A1 ILE 140 H -0.82 0.53 0.34 -0.55 8.25 7.76 1a99A1 ILE 140 HA -0.22 0.29 1.18 -0.75 4.18 4.67 1a99A1 ILE 140 HB -0.42 -0.00 0.13 -0.04 1.89 1.56 1a99A1 ILE 140 HG12 -0.40 0.02 -0.09 -0.04 1.49 0.98 1a99A1 ILE 140 HG13 -1.10 -0.05 -0.02 -0.04 1.21 -0.01 1a99A1 ILE 140 HG23 -0.14 0.01 -0.18 -0.04 0.93 0.58 1a99A1 ILE 140 HD13 -0.46 -0.01 -0.10 -0.04 0.88 0.27 1a99A1 GLY 141 H -0.07 0.65 0.34 -0.55 8.43 8.80 1a99A1 GLY 141 HA2 -0.11 0.28 1.06 -0.51 4.01 4.73 1a99A1 GLY 141 HA3 -0.02 -0.08 0.27 -0.51 4.01 3.67 1a99A1 TYR 142 H -0.48 0.61 0.28 -0.55 8.29 8.15 1a99A1 TYR 142 HA -0.08 0.20 0.65 -0.75 4.56 4.59 1a99A1 TYR 142 HB2 -0.09 0.13 0.05 -0.04 3.06 3.11 1a99A1 TYR 142 HB3 -0.12 -0.03 -0.22 -0.04 2.98 2.56 1a99A1 TYR 142 HD2 -0.14 0.03 -0.54 -0.04 7.15 6.45 1a99A1 TYR 142 HE2 -0.14 0.01 -0.20 -0.04 6.85 6.48 1a99A1 ASN 143 H 0.06 0.72 0.30 -0.55 8.53 9.06 1a99A1 ASN 143 HA -0.07 0.15 0.65 -0.75 4.76 4.75 1a99A1 ASN 143 HB2 -0.01 0.19 0.21 -0.04 2.88 3.22 1a99A1 ASN 143 HB3 0.02 -0.01 0.34 -0.04 2.79 3.10 1a99A1 ASN 143 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 1a99A1 ASN 143 HD22 -0.01 0.18 0.06 -0.04 7.74 7.93 1a99A1 VAL 144 H -0.08 0.65 0.44 -0.55 8.24 8.71 1a99A1 VAL 144 HA 0.29 0.03 0.29 -0.75 4.13 3.98 1a99A1 VAL 144 HB 0.00 -0.01 0.14 -0.04 2.12 2.22 1a99A1 VAL 144 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.88 1a99A1 VAL 144 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.86 1a99A1 ASP 145 H 0.02 0.14 -0.03 -0.55 8.40 7.98 1a99A1 ASP 145 HA 0.02 0.11 0.53 -0.75 4.63 4.54 1a99A1 ASP 145 HB2 0.00 -0.00 0.12 -0.04 2.71 2.79 1a99A1 ASP 145 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 1a99A1 LYS 146 H 0.02 0.12 -0.09 -0.55 8.42 7.92 1a99A1 LYS 146 HA 0.00 0.08 0.45 -0.75 4.32 4.10 1a99A1 LYS 146 HB2 0.01 0.03 0.16 -0.04 1.87 2.04 1a99A1 LYS 146 HB3 0.00 0.04 -0.01 -0.04 1.79 1.79 1a99A1 LYS 146 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 1a99A1 LYS 146 HG3 0.00 -0.08 0.04 -0.04 1.46 1.39 1a99A1 LYS 146 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1a99A1 LYS 146 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 1a99A1 LYS 146 HE2 -0.00 -0.09 0.03 -0.04 2.99 2.89 1a99A1 LYS 146 HE3 -0.00 0.34 0.05 -0.04 2.99 3.34 1a99A1 VAL 147 H 0.04 0.51 -0.13 -0.55 8.24 8.12 1a99A1 VAL 147 HA -0.02 0.06 0.39 -0.75 4.13 3.81 1a99A1 VAL 147 HB 0.03 0.09 0.01 -0.04 2.12 2.20 1a99A1 VAL 147 HG13 -0.14 -0.01 -0.19 -0.04 0.97 0.60 1a99A1 VAL 147 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 1a99A1 LYS 148 H 0.01 0.34 -0.29 -0.55 8.42 7.93 1a99A1 LYS 148 HA -0.02 0.23 0.33 -0.75 4.32 4.12 1a99A1 LYS 148 HB2 0.01 0.20 0.19 -0.04 1.87 2.23 1a99A1 LYS 148 HB3 0.00 -0.03 -0.12 -0.04 1.79 1.60 1a99A1 LYS 148 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 1a99A1 LYS 148 HG3 -0.01 0.05 -0.09 -0.04 1.46 1.37 1a99A1 LYS 148 HD2 0.03 0.10 0.04 -0.04 1.69 1.82 1a99A1 LYS 148 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 1a99A1 LYS 148 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.87 1a99A1 LYS 148 HE3 -0.03 -0.08 -0.20 -0.04 2.99 2.64 1a99A1 ALA 149 H -0.00 0.42 -0.22 -0.55 8.40 8.06 1a99A1 ALA 149 HA -0.00 -0.00 0.43 -0.75 4.34 4.01 1a99A1 ALA 149 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1a99A1 VAL 150 H -0.01 0.30 -0.32 -0.55 8.24 7.66 1a99A1 VAL 150 HA -0.01 0.14 0.79 -0.75 4.13 4.30 1a99A1 VAL 150 HB -0.02 0.03 0.11 -0.04 2.12 2.20 1a99A1 VAL 150 HG13 -0.02 0.00 -0.29 -0.04 0.97 0.62 1a99A1 VAL 150 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.87 1a99A1 LEU 151 H -0.02 0.71 0.10 -0.55 8.37 8.61 1a99A1 LEU 151 HA -0.02 0.15 0.80 -0.75 4.35 4.52 1a99A1 LEU 151 HB2 -0.05 0.17 0.11 -0.04 1.64 1.83 1a99A1 LEU 151 HB3 -0.04 -0.12 0.17 -0.04 1.64 1.61 1a99A1 LEU 151 HG -0.04 0.00 -0.02 -0.04 1.64 1.54 1a99A1 LEU 151 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1a99A1 LEU 151 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.84 1a99A1 GLY 152 H -0.02 0.25 -0.40 -0.55 8.43 7.72 1a99A1 GLY 152 HA2 -0.01 0.07 0.35 -0.51 4.01 3.91 1a99A1 GLY 152 HA3 -0.01 0.03 0.49 -0.51 4.01 4.00 1a99A1 GLU 153 H -0.01 0.12 0.15 -0.55 8.60 8.31 1a99A1 GLU 153 HA -0.01 0.07 0.37 -0.75 4.29 3.96 1a99A1 GLU 153 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1a99A1 GLU 153 HB3 -0.01 0.01 0.03 -0.04 1.99 1.99 1a99A1 GLU 153 HG2 -0.01 0.00 0.10 -0.04 2.34 2.39 1a99A1 GLU 153 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.34 1a99A1 ASN 154 H -0.02 0.08 -0.35 -0.55 8.53 7.69 1a99A1 ASN 154 HA -0.02 0.23 0.88 -0.75 4.76 5.09 1a99A1 ASN 154 HB2 -0.02 -0.01 0.13 -0.04 2.88 2.94 1a99A1 ASN 154 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.69 1a99A1 ASN 154 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1a99A1 ASN 154 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1a99A1 ALA 155 H -0.04 0.41 -0.36 -0.55 8.40 7.86 1a99A1 ALA 155 HA -0.06 0.10 0.31 -0.75 4.34 3.94 1a99A1 ALA 155 HB3 -0.09 0.02 -0.08 -0.04 1.41 1.21 1a99A1 PRO 156 HA -0.07 0.10 0.47 -0.51 4.44 4.43 1a99A1 PRO 156 HB2 -0.05 -0.16 0.18 -0.04 2.28 2.21 1a99A1 PRO 156 HB3 -0.03 0.09 0.10 -0.04 2.02 2.14 1a99A1 PRO 156 HG2 -0.07 -0.03 -0.08 -0.04 2.03 1.81 1a99A1 PRO 156 HG3 -0.03 0.05 -0.02 -0.04 2.03 2.00 1a99A1 PRO 156 HD2 -0.07 0.12 0.11 -0.04 3.68 3.80 1a99A1 PRO 156 HD3 -0.04 0.20 0.16 -0.04 3.65 3.93 1a99A1 VAL 157 H -0.16 0.75 -0.16 -0.55 8.24 8.12 1a99A1 VAL 157 HA -0.40 0.06 0.24 -0.75 4.13 3.28 1a99A1 VAL 157 HB -0.20 0.12 0.03 -0.04 2.12 2.04 1a99A1 VAL 157 HG13 -0.20 -0.01 -0.19 -0.04 0.97 0.53 1a99A1 VAL 157 HG23 -0.68 -0.00 -0.12 -0.04 0.95 0.11 1a99A1 ASP 158 H -0.14 0.08 -0.48 -0.55 8.40 7.32 1a99A1 ASP 158 HA -0.18 0.19 0.66 -0.75 4.63 4.54 1a99A1 ASP 158 HB2 -0.07 0.00 0.15 -0.04 2.71 2.75 1a99A1 ASP 158 HB3 -0.07 0.04 -0.00 -0.04 2.70 2.62 1a99A1 SER 159 H -0.19 0.59 -0.16 -0.55 8.46 8.15 1a99A1 SER 159 HA -0.17 0.02 0.86 -0.75 4.49 4.45 1a99A1 SER 159 HB2 0.05 0.03 0.17 -0.04 3.95 4.16 1a99A1 SER 159 HB3 -0.03 0.05 -0.14 -0.04 3.93 3.77 1a99A1 TRP 160 H 0.14 0.20 0.17 -0.55 7.97 7.94 1a99A1 TRP 160 HA -0.20 0.13 0.46 -0.75 4.62 4.25 1a99A1 TRP 160 HB2 -0.14 0.04 0.12 -0.04 3.23 3.22 1a99A1 TRP 160 HB3 -0.61 0.03 0.07 -0.04 3.23 2.67 1a99A1 TRP 160 HD1 0.08 -0.05 0.02 -0.04 7.22 7.23 1a99A1 TRP 160 HE1 0.06 0.78 0.19 -0.04 10.20 11.18 1a99A1 TRP 160 HE3 -0.25 -0.08 0.01 -0.04 7.59 7.23 1a99A1 TRP 160 HZ2 -0.04 0.09 0.21 -0.04 7.44 7.66 1a99A1 TRP 160 HZ3 -0.27 -0.01 -0.08 -0.04 7.13 6.73 1a99A1 TRP 160 HH2 -0.14 -0.02 -0.11 -0.04 7.19 6.88 1a99A1 ASP 161 H 0.10 0.07 -0.39 -0.55 8.40 7.63 1a99A1 ASP 161 HA 0.11 0.07 0.28 -0.75 4.63 4.33 1a99A1 ASP 161 HB2 0.04 0.04 -0.01 -0.04 2.71 2.74 1a99A1 ASP 161 HB3 0.07 0.04 -0.00 -0.04 2.70 2.76 1a99A1 LEU 162 H -0.07 0.40 -0.39 -0.55 8.37 7.77 1a99A1 LEU 162 HA -0.07 0.04 0.30 -0.75 4.35 3.88 1a99A1 LEU 162 HB2 -0.18 0.16 -0.11 -0.04 1.64 1.47 1a99A1 LEU 162 HB3 -0.19 0.01 -0.00 -0.04 1.64 1.42 1a99A1 LEU 162 HG -0.14 0.01 -0.26 -0.04 1.64 1.21 1a99A1 LEU 162 HD13 -0.18 -0.02 -0.18 -0.04 0.93 0.51 1a99A1 LEU 162 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.31 1a99A1 ILE 163 H -0.01 0.20 -0.29 -0.55 8.25 7.60 1a99A1 ILE 163 HA 0.01 0.24 0.85 -0.75 4.18 4.53 1a99A1 ILE 163 HB -0.05 -0.02 -0.19 -0.04 1.89 1.59 1a99A1 ILE 163 HG12 0.17 0.01 -0.03 -0.04 1.49 1.60 1a99A1 ILE 163 HG13 0.07 0.06 -0.03 -0.04 1.21 1.27 1a99A1 ILE 163 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.86 1a99A1 ILE 163 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.54 1a99A1 LEU 164 H -0.03 0.49 0.09 -0.55 8.37 8.37 1a99A1 LEU 164 HA 0.03 0.21 0.81 -0.75 4.35 4.65 1a99A1 LEU 164 HB2 -0.72 0.04 -0.06 -0.04 1.64 0.86 1a99A1 LEU 164 HB3 -0.36 -0.02 0.09 -0.04 1.64 1.31 1a99A1 LEU 164 HG -0.10 -0.03 -0.07 -0.04 1.64 1.40 1a99A1 LEU 164 HD13 -0.69 -0.02 -0.06 -0.04 0.93 0.13 1a99A1 LEU 164 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.69 1a99A1 LYS 165 H 0.03 0.29 -0.21 -0.55 8.42 7.97 1a99A1 LYS 165 HA 0.12 0.21 0.81 -0.75 4.32 4.71 1a99A1 LYS 165 HB2 0.13 -0.05 0.09 -0.04 1.87 2.00 1a99A1 LYS 165 HB3 0.05 0.27 0.24 -0.04 1.79 2.31 1a99A1 LYS 165 HG2 0.04 -0.25 -0.12 -0.04 1.46 1.09 1a99A1 LYS 165 HG3 0.07 0.06 0.04 -0.04 1.46 1.59 1a99A1 LYS 165 HD2 0.05 0.04 0.01 -0.04 1.69 1.74 1a99A1 LYS 165 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 1a99A1 LYS 165 HE2 0.05 -0.00 -0.00 -0.04 2.99 3.00 1a99A1 LYS 165 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1a99A1 PRO 166 HA 0.01 0.10 0.28 -0.51 4.44 4.33 1a99A1 PRO 166 HB2 0.02 -0.02 0.01 -0.04 2.28 2.24 1a99A1 PRO 166 HB3 0.01 0.15 -0.03 -0.04 2.02 2.11 1a99A1 PRO 166 HG2 0.03 0.03 0.04 -0.04 2.03 2.10 1a99A1 PRO 166 HG3 0.03 0.10 -0.03 -0.04 2.03 2.09 1a99A1 PRO 166 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 1a99A1 PRO 166 HD3 0.08 0.38 0.14 -0.04 3.65 4.22 1a99A1 GLU 167 H 0.02 0.10 -0.24 -0.55 8.60 7.94 1a99A1 GLU 167 HA 0.00 0.12 0.39 -0.75 4.29 4.04 1a99A1 GLU 167 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 1a99A1 GLU 167 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1a99A1 GLU 167 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 1a99A1 GLU 167 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 1a99A1 ASN 168 H 0.01 0.36 -0.25 -0.55 8.53 8.11 1a99A1 ASN 168 HA -0.01 0.09 0.62 -0.75 4.76 4.70 1a99A1 ASN 168 HB2 0.00 0.16 0.15 -0.04 2.88 3.15 1a99A1 ASN 168 HB3 -0.02 0.09 0.06 -0.04 2.79 2.88 1a99A1 ASN 168 HD21 0.01 -0.10 -0.06 -0.04 7.03 6.84 1a99A1 ASN 168 HD22 0.01 0.46 0.02 -0.04 7.74 8.19 1a99A1 LEU 169 H 0.01 0.40 -0.05 -0.55 8.37 8.18 1a99A1 LEU 169 HA -0.01 0.03 0.33 -0.75 4.35 3.95 1a99A1 LEU 169 HB2 0.02 0.00 -0.11 -0.04 1.64 1.51 1a99A1 LEU 169 HB3 -0.01 0.07 -0.08 -0.04 1.64 1.59 1a99A1 LEU 169 HG -0.02 0.01 -0.04 -0.04 1.64 1.54 1a99A1 LEU 169 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 1a99A1 LEU 169 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.77 1a99A1 GLU 170 H -0.01 0.33 -0.52 -0.55 8.60 7.85 1a99A1 GLU 170 HA -0.02 0.08 0.42 -0.75 4.29 4.02 1a99A1 GLU 170 HB2 -0.01 0.08 0.08 -0.04 2.09 2.20 1a99A1 GLU 170 HB3 -0.01 -0.04 -0.08 -0.04 1.99 1.82 1a99A1 GLU 170 HG2 -0.02 -0.00 0.01 -0.04 2.34 2.29 1a99A1 GLU 170 HG3 -0.01 0.14 -0.00 -0.04 2.34 2.43 1a99A1 LYS 171 H -0.01 0.30 -0.22 -0.55 8.42 7.94 1a99A1 LYS 171 HA -0.01 0.05 0.55 -0.75 4.32 4.15 1a99A1 LYS 171 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 1a99A1 LYS 171 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.78 1a99A1 LYS 171 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 1a99A1 LYS 171 HG3 -0.01 0.07 0.14 -0.04 1.46 1.62 1a99A1 LYS 171 HD2 -0.01 -0.03 0.11 -0.04 1.69 1.72 1a99A1 LYS 171 HD3 -0.01 0.02 0.05 -0.04 1.68 1.69 1a99A1 LYS 171 HE2 -0.01 0.19 0.05 -0.04 2.99 3.19 1a99A1 LYS 171 HE3 -0.01 -0.09 -0.02 -0.04 2.99 2.83 1a99A1 LEU 172 H -0.02 0.44 -0.16 -0.55 8.37 8.09 1a99A1 LEU 172 HA -0.02 0.02 0.43 -0.75 4.35 4.02 1a99A1 LEU 172 HB2 -0.02 0.09 -0.01 -0.04 1.64 1.66 1a99A1 LEU 172 HB3 -0.03 -0.08 -0.06 -0.04 1.64 1.44 1a99A1 LEU 172 HG -0.03 0.13 -0.02 -0.04 1.64 1.68 1a99A1 LEU 172 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1a99A1 LEU 172 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1a99A1 LYS 173 H -0.03 0.33 -0.44 -0.55 8.42 7.72 1a99A1 LYS 173 HA -0.05 0.09 0.39 -0.75 4.32 4.00 1a99A1 LYS 173 HB2 -0.04 0.05 0.21 -0.04 1.87 2.06 1a99A1 LYS 173 HB3 -0.03 0.10 0.09 -0.04 1.79 1.92 1a99A1 LYS 173 HG2 -0.03 -0.05 -0.18 -0.04 1.46 1.15 1a99A1 LYS 173 HG3 -0.04 0.06 0.10 -0.04 1.46 1.53 1a99A1 LYS 173 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1a99A1 LYS 173 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1a99A1 LYS 173 HE2 -0.03 0.19 -0.04 -0.04 2.99 3.07 1a99A1 LYS 173 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.93 1a99A1 SER 174 H -0.02 0.23 -0.46 -0.55 8.46 7.66 1a99A1 SER 174 HA -0.02 0.02 0.39 -0.75 4.49 4.13 1a99A1 SER 174 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.84 1a99A1 SER 174 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.95 1a99A1 CYS 175 H -0.02 0.20 -0.08 -0.55 8.50 8.05 1a99A1 CYS 175 HA -0.01 0.17 0.67 -0.75 4.58 4.66 1a99A1 CYS 175 HB2 -0.01 -0.03 0.10 -0.04 2.97 2.99 1a99A1 CYS 175 HB3 -0.01 -0.03 0.05 -0.04 2.97 2.94 1a99A1 GLY 176 H -0.04 0.36 -0.46 -0.55 8.43 7.75 1a99A1 GLY 176 HA2 -0.07 0.04 0.44 -0.51 4.01 3.92 1a99A1 GLY 176 HA3 -0.05 0.19 0.85 -0.51 4.01 4.49 1a99A1 VAL 177 H -0.14 0.21 0.30 -0.55 8.24 8.06 1a99A1 VAL 177 HA -0.08 0.25 0.99 -0.75 4.13 4.53 1a99A1 VAL 177 HB -0.12 0.10 0.17 -0.04 2.12 2.23 1a99A1 VAL 177 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.82 1a99A1 VAL 177 HG23 -0.04 0.02 -0.25 -0.04 0.95 0.63 1a99A1 SER 178 H -0.10 0.39 0.28 -0.55 8.46 8.48 1a99A1 SER 178 HA -0.43 0.26 1.00 -0.75 4.49 4.57 1a99A1 SER 178 HB2 -0.55 0.04 -0.14 -0.04 3.95 3.26 1a99A1 SER 178 HB3 -0.16 0.02 0.11 -0.04 3.93 3.86 1a99A1 PHE 179 H -0.15 0.60 0.42 -0.55 8.34 8.66 1a99A1 PHE 179 HA -0.21 0.06 1.07 -0.75 4.62 4.78 1a99A1 PHE 179 HB2 -0.79 0.09 0.06 -0.04 3.15 2.47 1a99A1 PHE 179 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.03 1a99A1 PHE 179 HD2 -0.04 -0.07 -0.35 -0.04 7.28 6.78 1a99A1 PHE 179 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.20 1a99A1 PHE 179 HZ -0.06 0.12 -0.09 -0.04 7.32 7.25 1a99A1 LEU 180 H -0.20 0.13 0.18 -0.55 8.37 7.94 1a99A1 LEU 180 HA -0.20 0.18 0.37 -0.75 4.35 3.95 1a99A1 LEU 180 HB2 -0.26 -0.00 0.10 -0.04 1.64 1.44 1a99A1 LEU 180 HB3 -0.34 -0.10 -0.08 -0.04 1.64 1.08 1a99A1 LEU 180 HG -0.71 0.31 -0.15 -0.04 1.64 1.05 1a99A1 LEU 180 HD13 -1.05 -0.03 -0.12 -0.04 0.93 -0.31 1a99A1 LEU 180 HD23 -1.25 -0.01 0.07 -0.04 0.89 -0.34 1a99A1 ASP 181 H 0.13 0.08 -0.21 -0.55 8.40 7.85 1a99A1 ASP 181 HA 0.71 0.23 0.52 -0.75 4.63 5.33 1a99A1 ASP 181 HB2 0.28 0.12 -0.24 -0.04 2.71 2.83 1a99A1 ASP 181 HB3 0.18 -0.12 0.12 -0.04 2.70 2.84 1a99A1 ALA 182 H 0.03 0.52 -0.76 -0.55 8.40 7.64 1a99A1 ALA 182 HA -0.02 0.16 0.86 -0.75 4.34 4.59 1a99A1 ALA 182 HB3 0.07 -0.00 -0.01 -0.04 1.41 1.43 1a99A1 PRO 183 HA -1.58 0.13 0.38 -0.51 4.44 2.87 1a99A1 PRO 183 HB2 -0.16 0.06 -0.04 -0.04 2.28 2.10 1a99A1 PRO 183 HB3 -0.94 0.14 0.05 -0.04 2.02 1.22 1a99A1 PRO 183 HG2 -0.11 -0.10 0.09 -0.04 2.03 1.86 1a99A1 PRO 183 HG3 -0.19 0.15 0.03 -0.04 2.03 1.98 1a99A1 PRO 183 HD2 -0.14 0.10 0.16 -0.04 3.68 3.76 1a99A1 PRO 183 HD3 -0.60 0.24 -0.15 -0.04 3.65 3.10 1a99A1 GLU 184 H -0.02 0.12 -0.06 -0.55 8.60 8.10 1a99A1 GLU 184 HA 0.12 0.13 0.35 -0.75 4.29 4.13 1a99A1 GLU 184 HB2 0.18 -0.04 -0.04 -0.04 2.09 2.15 1a99A1 GLU 184 HB3 0.06 0.09 0.04 -0.04 1.99 2.13 1a99A1 GLU 184 HG2 0.04 0.03 0.03 -0.04 2.34 2.39 1a99A1 GLU 184 HG3 0.23 -0.08 0.03 -0.04 2.34 2.48 1a99A1 GLU 185 H 0.02 0.05 -0.47 -0.55 8.60 7.65 1a99A1 GLU 185 HA 0.13 0.12 0.51 -0.75 4.29 4.29 1a99A1 GLU 185 HB2 0.04 0.05 0.07 -0.04 2.09 2.21 1a99A1 GLU 185 HB3 0.08 0.05 -0.05 -0.04 1.99 2.03 1a99A1 GLU 185 HG2 0.19 0.05 -0.07 -0.04 2.34 2.47 1a99A1 GLU 185 HG3 0.21 -0.12 -0.07 -0.04 2.34 2.32 1a99A1 VAL 186 H -0.19 0.59 0.09 -0.55 8.24 8.18 1a99A1 VAL 186 HA -0.12 0.06 0.47 -0.75 4.13 3.79 1a99A1 VAL 186 HB -0.40 0.02 0.09 -0.04 2.12 1.79 1a99A1 VAL 186 HG13 0.22 0.02 -0.07 -0.04 0.97 1.10 1a99A1 VAL 186 HG23 0.02 0.06 0.05 -0.04 0.95 1.03 1a99A1 PHE 187 H -0.03 0.60 -0.06 -0.55 8.34 8.29 1a99A1 PHE 187 HA 0.06 0.05 0.35 -0.75 4.62 4.32 1a99A1 PHE 187 HB2 0.06 0.12 0.10 -0.04 3.15 3.39 1a99A1 PHE 187 HB3 0.12 0.00 -0.07 -0.04 3.06 3.07 1a99A1 PHE 187 HD2 0.03 -0.02 -0.05 -0.04 7.28 7.20 1a99A1 PHE 187 HE2 0.31 0.04 -0.08 -0.04 7.38 7.61 1a99A1 PHE 187 HZ 0.30 0.01 -0.24 -0.04 7.32 7.35 1a99A1 ALA 188 H 0.17 0.36 -0.21 -0.55 8.40 8.17 1a99A1 ALA 188 HA 0.03 0.14 0.49 -0.75 4.34 4.25 1a99A1 ALA 188 HB3 0.21 -0.01 0.11 -0.04 1.41 1.69 1a99A1 THR 189 H 0.01 0.38 -0.31 -0.55 8.28 7.82 1a99A1 THR 189 HA 0.10 0.07 0.46 -0.75 4.39 4.27 1a99A1 THR 189 HB -0.57 -0.00 0.10 -0.04 4.32 3.82 1a99A1 THR 189 HG23 -0.04 0.09 0.14 -0.04 1.22 1.37 1a99A1 VAL 190 H -0.11 0.58 -0.05 -0.55 8.24 8.12 1a99A1 VAL 190 HA -0.11 0.03 0.43 -0.75 4.13 3.73 1a99A1 VAL 190 HB 0.01 0.05 0.15 -0.04 2.12 2.29 1a99A1 VAL 190 HG13 0.06 0.00 -0.06 -0.04 0.97 0.94 1a99A1 VAL 190 HG23 -0.06 0.06 0.02 -0.04 0.95 0.93 1a99A1 LEU 191 H -0.03 0.69 -0.10 -0.55 8.37 8.38 1a99A1 LEU 191 HA -0.07 -0.04 0.29 -0.75 4.35 3.78 1a99A1 LEU 191 HB2 -0.11 0.12 0.12 -0.04 1.64 1.72 1a99A1 LEU 191 HB3 -0.14 0.05 -0.35 -0.04 1.64 1.16 1a99A1 LEU 191 HG -0.16 0.06 -0.04 -0.04 1.64 1.46 1a99A1 LEU 191 HD13 -0.50 0.01 -0.11 -0.04 0.93 0.29 1a99A1 LEU 191 HD23 -0.22 -0.04 -0.10 -0.04 0.89 0.49 1a99A1 ASN 192 H -0.13 0.47 -0.29 -0.55 8.53 8.04 1a99A1 ASN 192 HA -0.14 0.22 0.37 -0.75 4.76 4.45 1a99A1 ASN 192 HB2 -0.47 -0.05 0.10 -0.04 2.88 2.42 1a99A1 ASN 192 HB3 -0.05 0.09 0.13 -0.04 2.79 2.92 1a99A1 ASN 192 HD21 0.28 0.37 -0.11 -0.04 7.03 7.52 1a99A1 ASN 192 HD22 0.19 -0.05 -0.23 -0.04 7.74 7.62 1a99A1 TYR 193 H -0.01 0.49 -0.23 -0.55 8.29 8.00 1a99A1 TYR 193 HA -0.03 0.00 0.42 -0.75 4.56 4.20 1a99A1 TYR 193 HB2 -0.33 -0.00 0.12 -0.04 3.06 2.80 1a99A1 TYR 193 HB3 -0.16 0.15 0.17 -0.04 2.98 3.10 1a99A1 TYR 193 HD2 0.04 0.01 -0.00 -0.04 7.15 7.16 1a99A1 TYR 193 HE2 0.08 0.02 -0.07 -0.04 6.85 6.83 1a99A1 LEU 194 H -0.02 0.44 -0.31 -0.55 8.37 7.93 1a99A1 LEU 194 HA -0.23 0.07 0.58 -0.75 4.35 4.03 1a99A1 LEU 194 HB2 -0.05 0.03 0.08 -0.04 1.64 1.66 1a99A1 LEU 194 HB3 -0.06 -0.08 0.14 -0.04 1.64 1.59 1a99A1 LEU 194 HG 0.04 0.19 -0.01 -0.04 1.64 1.82 1a99A1 LEU 194 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 1a99A1 LEU 194 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 1a99A1 GLY 195 H -0.07 0.48 -0.59 -0.55 8.43 7.70 1a99A1 GLY 195 HA2 -0.05 0.06 0.31 -0.51 4.01 3.83 1a99A1 GLY 195 HA3 -0.06 0.02 0.53 -0.51 4.01 3.99 1a99A1 LYS 196 H -0.07 0.42 -0.20 -0.55 8.42 8.01 1a99A1 LYS 196 HA -0.05 0.09 0.68 -0.75 4.32 4.28 1a99A1 LYS 196 HB2 -0.09 0.10 -0.05 -0.04 1.87 1.79 1a99A1 LYS 196 HB3 -0.08 -0.17 0.07 -0.04 1.79 1.57 1a99A1 LYS 196 HG2 -0.06 0.15 -0.17 -0.04 1.46 1.34 1a99A1 LYS 196 HG3 -0.07 -0.08 -0.01 -0.04 1.46 1.27 1a99A1 LYS 196 HD2 -0.04 -0.12 0.04 -0.04 1.69 1.52 1a99A1 LYS 196 HD3 -0.04 0.11 -0.08 -0.04 1.68 1.63 1a99A1 LYS 196 HE2 -0.03 -0.11 0.01 -0.04 2.99 2.82 1a99A1 LYS 196 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1a99A1 ASP 197 H -0.06 0.03 0.10 -0.55 8.40 7.91 1a99A1 ASP 197 HA -0.09 0.21 0.45 -0.75 4.63 4.44 1a99A1 ASP 197 HB2 -0.03 0.07 0.10 -0.04 2.71 2.80 1a99A1 ASP 197 HB3 -0.04 -0.15 0.08 -0.04 2.70 2.55 1a99A1 PRO 198 HA -0.20 0.09 0.41 -0.51 4.44 4.24 1a99A1 PRO 198 HB2 -0.52 -0.03 -0.06 -0.04 2.28 1.64 1a99A1 PRO 198 HB3 -0.83 0.17 0.09 -0.04 2.02 1.41 1a99A1 PRO 198 HG2 -0.94 0.04 0.03 -0.04 2.03 1.12 1a99A1 PRO 198 HG3 -0.65 0.14 0.07 -0.04 2.03 1.54 1a99A1 PRO 198 HD2 -0.19 0.02 0.16 -0.04 3.68 3.62 1a99A1 PRO 198 HD3 -0.20 0.27 0.25 -0.04 3.65 3.93 1a99A1 ASN 199 H -0.06 0.09 -0.44 -0.55 8.53 7.57 1a99A1 ASN 199 HA 0.08 0.20 0.78 -0.75 4.76 5.06 1a99A1 ASN 199 HB2 0.03 0.01 0.03 -0.04 2.88 2.91 1a99A1 ASN 199 HB3 0.06 -0.01 0.13 -0.04 2.79 2.93 1a99A1 ASN 199 HD21 0.17 0.50 0.09 -0.04 7.03 7.74 1a99A1 ASN 199 HD22 0.06 -0.03 -0.01 -0.04 7.74 7.72 1a99A1 SER 200 H -0.02 0.42 -0.45 -0.55 8.46 7.86 1a99A1 SER 200 HA 0.03 -0.04 0.37 -0.75 4.49 4.09 1a99A1 SER 200 HB2 -0.06 0.11 0.13 -0.04 3.95 4.09 1a99A1 SER 200 HB3 -0.11 0.06 0.04 -0.04 3.93 3.87 1a99A1 THR 201 H 0.05 0.13 0.20 -0.55 8.28 8.11 1a99A1 THR 201 HA 0.05 0.18 0.73 -0.75 4.39 4.60 1a99A1 THR 201 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 1a99A1 THR 201 HG23 0.02 0.04 0.04 -0.04 1.22 1.28 1a99A1 LYS 202 H 0.09 0.06 -0.13 -0.55 8.42 7.88 1a99A1 LYS 202 HA 0.04 0.16 0.75 -0.75 4.32 4.52 1a99A1 LYS 202 HB2 0.04 -0.00 0.16 -0.04 1.87 2.03 1a99A1 LYS 202 HB3 0.03 -0.04 0.04 -0.04 1.79 1.79 1a99A1 LYS 202 HG2 0.02 0.07 0.01 -0.04 1.46 1.52 1a99A1 LYS 202 HG3 0.03 -0.09 0.02 -0.04 1.46 1.38 1a99A1 LYS 202 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1a99A1 LYS 202 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1a99A1 LYS 202 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1a99A1 LYS 202 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1a99A1 ALA 203 H 0.03 0.26 0.17 -0.55 8.40 8.31 1a99A1 ALA 203 HA 0.09 0.10 0.30 -0.75 4.34 4.07 1a99A1 ALA 203 HB3 -0.03 0.03 0.06 -0.04 1.41 1.44 1a99A1 ASP 204 H 0.05 0.11 -0.31 -0.55 8.40 7.70 1a99A1 ASP 204 HA 0.05 0.13 0.57 -0.75 4.63 4.63 1a99A1 ASP 204 HB2 0.03 -0.02 0.04 -0.04 2.71 2.72 1a99A1 ASP 204 HB3 0.02 0.08 0.01 -0.04 2.70 2.76 1a99A1 ASP 205 H 0.08 0.35 -0.27 -0.55 8.40 8.02 1a99A1 ASP 205 HA -0.02 0.10 0.44 -0.75 4.63 4.40 1a99A1 ASP 205 HB2 -0.03 0.25 0.13 -0.04 2.71 3.02 1a99A1 ASP 205 HB3 -0.22 0.04 -0.03 -0.04 2.70 2.45 1a99A1 TYR 206 H 0.27 0.15 -0.30 -0.55 8.29 7.86 1a99A1 TYR 206 HA 0.00 0.09 0.41 -0.75 4.56 4.30 1a99A1 TYR 206 HB2 -0.14 0.05 0.08 -0.04 3.06 3.01 1a99A1 TYR 206 HB3 -0.38 0.02 -0.09 -0.04 2.98 2.49 1a99A1 TYR 206 HD2 -0.41 -0.01 -0.05 -0.04 7.15 6.64 1a99A1 TYR 206 HE2 -0.07 0.03 -0.18 -0.04 6.85 6.59 1a99A1 THR 207 H 0.11 0.33 0.00 -0.55 8.28 8.18 1a99A1 THR 207 HA 0.10 0.08 0.45 -0.75 4.39 4.25 1a99A1 THR 207 HB 0.04 0.04 0.02 -0.04 4.32 4.37 1a99A1 THR 207 HG23 0.03 -0.01 0.02 -0.04 1.22 1.21 1a99A1 GLY 208 H 0.06 0.22 -0.48 -0.55 8.43 7.68 1a99A1 GLY 208 HA2 0.04 0.05 0.43 -0.51 4.01 4.01 1a99A1 GLY 208 HA3 0.03 0.16 0.41 -0.51 4.01 4.10 1a99A1 PRO 209 HA 0.03 0.04 0.39 -0.51 4.44 4.39 1a99A1 PRO 209 HB2 -0.00 0.07 0.02 -0.04 2.28 2.33 1a99A1 PRO 209 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1a99A1 PRO 209 HG2 -0.02 0.08 0.21 -0.04 2.03 2.27 1a99A1 PRO 209 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 1a99A1 PRO 209 HD2 0.02 0.28 0.31 -0.04 3.68 4.25 1a99A1 PRO 209 HD3 0.01 0.08 0.17 -0.04 3.65 3.87 1a99A1 ALA 210 H 0.04 0.54 -0.04 -0.55 8.40 8.40 1a99A1 ALA 210 HA 0.09 0.00 0.33 -0.75 4.34 4.01 1a99A1 ALA 210 HB3 0.21 0.03 0.12 -0.04 1.41 1.73 1a99A1 THR 211 H 0.19 0.49 -0.21 -0.55 8.28 8.21 1a99A1 THR 211 HA 0.21 -0.06 0.36 -0.75 4.39 4.15 1a99A1 THR 211 HB 0.12 0.33 0.05 -0.04 4.32 4.78 1a99A1 THR 211 HG23 0.09 -0.03 -0.02 -0.04 1.22 1.22 1a99A1 ASP 212 H 0.07 0.36 -0.44 -0.55 8.40 7.84 1a99A1 ASP 212 HA 0.03 0.04 0.41 -0.75 4.63 4.36 1a99A1 ASP 212 HB2 0.04 0.08 0.16 -0.04 2.71 2.94 1a99A1 ASP 212 HB3 0.03 -0.06 -0.01 -0.04 2.70 2.62 1a99A1 LEU 213 H 0.06 0.61 0.04 -0.55 8.37 8.53 1a99A1 LEU 213 HA 0.04 0.01 0.44 -0.75 4.35 4.10 1a99A1 LEU 213 HB2 0.06 0.09 0.17 -0.04 1.64 1.92 1a99A1 LEU 213 HB3 0.07 0.01 0.11 -0.04 1.64 1.79 1a99A1 LEU 213 HG 0.09 -0.03 0.07 -0.04 1.64 1.73 1a99A1 LEU 213 HD13 0.20 0.01 0.01 -0.04 0.93 1.11 1a99A1 LEU 213 HD23 0.08 0.02 0.02 -0.04 0.89 0.98 1a99A1 LEU 214 H 0.06 0.55 -0.07 -0.55 8.37 8.36 1a99A1 LEU 214 HA 0.01 -0.01 0.34 -0.75 4.35 3.93 1a99A1 LEU 214 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 1a99A1 LEU 214 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.50 1a99A1 LEU 214 HG 0.02 0.05 0.01 -0.04 1.64 1.69 1a99A1 LEU 214 HD13 -0.18 -0.03 -0.12 -0.04 0.93 0.56 1a99A1 LEU 214 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.93 1a99A1 LEU 215 H 0.01 0.58 -0.24 -0.55 8.37 8.18 1a99A1 LEU 215 HA -0.04 0.03 0.46 -0.75 4.35 4.04 1a99A1 LEU 215 HB2 0.01 0.12 0.18 -0.04 1.64 1.91 1a99A1 LEU 215 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.57 1a99A1 LEU 215 HG 0.01 0.05 0.09 -0.04 1.64 1.74 1a99A1 LEU 215 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 1a99A1 LEU 215 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1a99A1 LYS 216 H 0.00 0.41 -0.26 -0.55 8.42 8.02 1a99A1 LYS 216 HA -0.01 -0.00 0.46 -0.75 4.32 4.02 1a99A1 LYS 216 HB2 0.02 0.13 0.29 -0.04 1.87 2.27 1a99A1 LYS 216 HB3 0.01 -0.07 0.00 -0.04 1.79 1.70 1a99A1 LYS 216 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1a99A1 LYS 216 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1a99A1 LYS 216 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 1a99A1 LYS 216 HD3 0.02 -0.07 0.01 -0.04 1.68 1.60 1a99A1 LYS 216 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1a99A1 LYS 216 HE3 0.01 0.02 -0.05 -0.04 2.99 2.94 1a99A1 LEU 217 H -0.02 0.52 -0.03 -0.55 8.37 8.30 1a99A1 LEU 217 HA -0.04 -0.01 0.41 -0.75 4.35 3.96 1a99A1 LEU 217 HB2 -0.09 0.06 0.07 -0.04 1.64 1.64 1a99A1 LEU 217 HB3 -0.09 -0.05 -0.06 -0.04 1.64 1.40 1a99A1 LEU 217 HG 0.03 0.17 -0.01 -0.04 1.64 1.79 1a99A1 LEU 217 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.94 1a99A1 LEU 217 HD23 0.04 0.01 -0.26 -0.04 0.89 0.64 1a99A1 ARG 218 H -0.08 0.64 -0.08 -0.55 8.46 8.39 1a99A1 ARG 218 HA -0.16 -0.12 0.30 -0.75 4.34 3.60 1a99A1 ARG 218 HB2 -0.07 0.13 0.22 -0.04 1.90 2.13 1a99A1 ARG 218 HB3 -0.06 0.11 0.04 -0.04 1.80 1.85 1a99A1 ARG 218 HG2 -0.01 -0.17 0.03 -0.04 1.67 1.47 1a99A1 ARG 218 HG3 -0.11 0.11 0.10 -0.04 1.67 1.73 1a99A1 ARG 218 HD2 -0.04 -0.01 -0.14 -0.04 3.22 2.99 1a99A1 ARG 218 HD3 -0.02 -0.08 -0.09 -0.04 3.22 2.99 1a99A1 PRO 219 HA -0.04 0.11 0.57 -0.51 4.44 4.57 1a99A1 PRO 219 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.18 1a99A1 PRO 219 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.03 1a99A1 PRO 219 HG2 -0.03 0.01 -0.00 -0.04 2.03 1.97 1a99A1 PRO 219 HG3 -0.03 -0.03 0.04 -0.04 2.03 1.98 1a99A1 PRO 219 HD2 -0.05 0.17 -0.79 -0.04 3.68 2.96 1a99A1 PRO 219 HD3 -0.04 0.25 -0.05 -0.04 3.65 3.76 1a99A1 ASN 220 H -0.09 0.71 -0.19 -0.55 8.53 8.41 1a99A1 ASN 220 HA -0.06 0.12 0.71 -0.75 4.76 4.78 1a99A1 ASN 220 HB2 -0.08 0.03 -0.03 -0.04 2.88 2.76 1a99A1 ASN 220 HB3 -0.05 0.05 0.05 -0.04 2.79 2.80 1a99A1 ASN 220 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 1a99A1 ASN 220 HD22 -0.04 0.03 0.03 -0.04 7.74 7.72 1a99A1 ILE 221 H -0.16 0.42 -0.31 -0.55 8.25 7.64 1a99A1 ILE 221 HA -0.24 -0.01 0.65 -0.75 4.18 3.82 1a99A1 ILE 221 HB -0.35 0.21 0.07 -0.04 1.89 1.78 1a99A1 ILE 221 HG12 -0.59 -0.05 -0.23 -0.04 1.49 0.57 1a99A1 ILE 221 HG13 -0.39 0.11 -0.28 -0.04 1.21 0.60 1a99A1 ILE 221 HG23 -0.87 -0.07 -0.24 -0.04 0.93 -0.30 1a99A1 ILE 221 HD13 -1.31 -0.03 -0.15 -0.04 0.88 -0.65 1a99A1 ARG 222 H -0.22 0.31 0.34 -0.55 8.46 8.33 1a99A1 ARG 222 HA -0.04 0.14 0.49 -0.75 4.34 4.17 1a99A1 ARG 222 HB2 -0.09 0.03 0.19 -0.04 1.90 2.00 1a99A1 ARG 222 HB3 -0.27 0.05 0.21 -0.04 1.80 1.74 1a99A1 ARG 222 HG2 0.23 -0.08 -0.17 -0.04 1.67 1.61 1a99A1 ARG 222 HG3 0.06 0.02 0.10 -0.04 1.67 1.81 1a99A1 ARG 222 HD2 0.07 -0.05 -0.04 -0.04 3.22 3.15 1a99A1 ARG 222 HD3 0.11 -0.05 -0.01 -0.04 3.22 3.24 1a99A1 TYR 223 H -0.36 0.26 0.11 -0.55 8.29 7.75 1a99A1 TYR 223 HA 0.05 0.18 0.29 -0.75 4.56 4.33 1a99A1 TYR 223 HB2 0.12 -0.10 0.07 -0.04 3.06 3.11 1a99A1 TYR 223 HB3 0.05 0.32 0.03 -0.04 2.98 3.34 1a99A1 TYR 223 HD2 0.07 0.04 -0.41 -0.04 7.15 6.81 1a99A1 TYR 223 HE2 0.07 -0.04 -0.16 -0.04 6.85 6.68 1a99A1 PHE 224 H 0.45 0.27 0.10 -0.55 8.34 8.60 1a99A1 PHE 224 HA 0.22 0.31 0.87 -0.75 4.62 5.26 1a99A1 PHE 224 HB2 0.06 0.01 0.17 -0.04 3.15 3.35 1a99A1 PHE 224 HB3 0.20 -0.10 -0.06 -0.04 3.06 3.05 1a99A1 PHE 224 HD2 0.10 -0.01 -0.13 -0.04 7.28 7.20 1a99A1 PHE 224 HE2 -0.28 0.09 -0.09 -0.04 7.38 7.05 1a99A1 PHE 224 HZ -0.45 0.08 -0.11 -0.04 7.32 6.80 1a99A1 HIS 225 H 0.33 0.62 0.21 -0.55 8.41 9.03 1a99A1 HIS 225 HA 0.20 0.13 0.77 -0.75 4.63 4.98 1a99A1 HIS 225 HB2 0.05 0.16 -0.30 -0.04 3.26 3.13 1a99A1 HIS 225 HB3 0.24 -0.09 -0.05 -0.04 3.20 3.26 1a99A1 HIS 225 HD2 -0.11 0.15 0.00 -0.04 6.97 6.96 1a99A1 HIS 225 HE1 0.07 0.07 0.01 -0.04 7.75 7.86 1a99A1 SER 226 H 0.17 0.23 0.17 -0.55 8.46 8.49 1a99A1 SER 226 HA 0.06 0.24 0.94 -0.75 4.49 4.98 1a99A1 SER 226 HB2 0.28 0.05 0.19 -0.04 3.95 4.43 1a99A1 SER 226 HB3 0.53 0.10 0.31 -0.04 3.93 4.84 1a99A1 SER 227 H 0.67 -0.07 -0.18 -0.55 8.46 8.33 1a99A1 SER 227 HA 0.21 0.18 0.51 -0.75 4.49 4.64 1a99A1 SER 227 HB2 0.15 0.05 0.04 -0.04 3.95 4.15 1a99A1 SER 227 HB3 0.31 0.13 -0.18 -0.04 3.93 4.15 1a99A1 GLN 228 H -0.31 0.07 0.08 -0.55 8.47 7.77 1a99A1 GLN 228 HA -0.12 0.14 0.38 -0.75 4.36 4.00 1a99A1 GLN 228 HB2 -0.27 0.09 0.10 -0.04 2.15 2.04 1a99A1 GLN 228 HB3 -0.79 -0.02 0.10 -0.04 2.02 1.27 1a99A1 GLN 228 HG2 -0.61 -0.10 -0.10 -0.04 2.40 1.55 1a99A1 GLN 228 HG3 -0.23 0.05 -0.30 -0.04 2.39 1.87 1a99A1 GLN 228 HE21 -0.50 0.08 -0.06 -0.04 6.97 6.45 1a99A1 GLN 228 HE22 -1.66 0.02 -0.12 -0.04 7.69 5.89 1a99A1 TYR 229 H 0.36 -0.01 -0.62 -0.55 8.29 7.47 1a99A1 TYR 229 HA 0.14 0.14 0.29 -0.75 4.56 4.39 1a99A1 TYR 229 HB2 0.04 0.10 -0.08 -0.04 3.06 3.07 1a99A1 TYR 229 HB3 0.18 0.02 -0.08 -0.04 2.98 3.05 1a99A1 TYR 229 HD2 0.03 -0.10 -0.33 -0.04 7.15 6.72 1a99A1 TYR 229 HE2 -0.02 0.04 -0.27 -0.04 6.85 6.55 1a99A1 ILE 230 H -0.43 0.35 -0.34 -0.55 8.25 7.28 1a99A1 ILE 230 HA -0.28 0.11 0.35 -0.75 4.18 3.60 1a99A1 ILE 230 HB -0.18 0.00 0.08 -0.04 1.89 1.75 1a99A1 ILE 230 HG12 -0.47 0.06 -0.09 -0.04 1.49 0.95 1a99A1 ILE 230 HG13 -1.02 -0.14 -0.04 -0.04 1.21 -0.04 1a99A1 ILE 230 HG23 -0.11 0.05 -0.09 -0.04 0.93 0.74 1a99A1 ILE 230 HD13 -0.10 0.01 0.04 -0.04 0.88 0.79 1a99A1 ASN 231 H -0.08 0.16 -0.11 -0.55 8.53 7.95 1a99A1 ASN 231 HA -0.03 0.10 0.35 -0.75 4.76 4.42 1a99A1 ASN 231 HB2 -0.03 0.05 0.07 -0.04 2.88 2.93 1a99A1 ASN 231 HB3 -0.02 0.05 -0.05 -0.04 2.79 2.73 1a99A1 ASN 231 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.96 1a99A1 ASN 231 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.68 1a99A1 ASP 232 H 0.01 0.26 -0.39 -0.55 8.40 7.73 1a99A1 ASP 232 HA 0.03 0.07 0.40 -0.75 4.63 4.38 1a99A1 ASP 232 HB2 0.15 -0.01 0.02 -0.04 2.71 2.83 1a99A1 ASP 232 HB3 0.10 0.01 -0.15 -0.04 2.70 2.63 1a99A1 LEU 233 H 0.01 0.54 -0.23 -0.55 8.37 8.14 1a99A1 LEU 233 HA 0.00 0.19 0.40 -0.75 4.35 4.19 1a99A1 LEU 233 HB2 -0.02 0.12 0.13 -0.04 1.64 1.82 1a99A1 LEU 233 HB3 -0.05 -0.04 -0.17 -0.04 1.64 1.35 1a99A1 LEU 233 HG 0.08 -0.00 -0.20 -0.04 1.64 1.48 1a99A1 LEU 233 HD13 0.04 -0.03 -0.24 -0.04 0.93 0.67 1a99A1 LEU 233 HD23 -0.02 0.05 -0.36 -0.04 0.89 0.52 1a99A1 ALA 234 H -0.04 0.48 -0.17 -0.55 8.40 8.13 1a99A1 ALA 234 HA -0.04 0.05 0.30 -0.75 4.34 3.89 1a99A1 ALA 234 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.39 1a99A1 ASN 235 H -0.01 0.39 -0.27 -0.55 8.53 8.10 1a99A1 ASN 235 HA -0.01 0.17 0.78 -0.75 4.76 4.95 1a99A1 ASN 235 HB2 0.00 0.03 0.09 -0.04 2.88 2.97 1a99A1 ASN 235 HB3 0.00 -0.02 0.14 -0.04 2.79 2.87 1a99A1 ASN 235 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 1a99A1 ASN 235 HD22 -0.01 0.43 0.10 -0.04 7.74 8.22 1a99A1 GLY 236 H -0.01 0.33 -0.44 -0.55 8.43 7.77 1a99A1 GLY 236 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 1a99A1 GLY 236 HA3 -0.00 0.04 0.45 -0.51 4.01 3.99 1a99A1 ASP 237 H 0.01 0.22 -0.13 -0.55 8.40 7.96 1a99A1 ASP 237 HA 0.02 0.10 0.49 -0.75 4.63 4.48 1a99A1 ASP 237 HB2 0.04 -0.09 0.12 -0.04 2.71 2.74 1a99A1 ASP 237 HB3 0.06 -0.04 -0.04 -0.04 2.70 2.63 1a99A1 ILE 238 H 0.02 0.27 -0.14 -0.55 8.25 7.85 1a99A1 ILE 238 HA -0.02 0.44 1.02 -0.75 4.18 4.86 1a99A1 ILE 238 HB -0.07 0.10 -0.16 -0.04 1.89 1.71 1a99A1 ILE 238 HG12 0.05 -0.17 -0.40 -0.04 1.49 0.93 1a99A1 ILE 238 HG13 0.01 0.02 -0.42 -0.04 1.21 0.79 1a99A1 ILE 238 HG23 -0.04 -0.04 -0.29 -0.04 0.93 0.53 1a99A1 ILE 238 HD13 0.05 0.02 -0.18 -0.04 0.88 0.73 1a99A1 CYS 239 H -0.03 0.59 0.15 -0.55 8.50 8.67 1a99A1 CYS 239 HA 0.00 0.12 1.08 -0.75 4.58 5.04 1a99A1 CYS 239 HB2 0.01 -0.16 0.08 -0.04 2.97 2.86 1a99A1 CYS 239 HB3 -0.00 0.07 -0.04 -0.04 2.97 2.96 1a99A1 VAL 240 H -0.03 0.51 0.28 -0.55 8.24 8.45 1a99A1 VAL 240 HA 0.03 0.23 0.93 -0.75 4.13 4.56 1a99A1 VAL 240 HB -0.03 -0.02 -0.00 -0.04 2.12 2.03 1a99A1 VAL 240 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.84 1a99A1 VAL 240 HG23 -0.02 0.02 -0.25 -0.04 0.95 0.66 1a99A1 ALA 241 H -0.05 0.44 0.32 -0.55 8.40 8.56 1a99A1 ALA 241 HA -0.13 0.25 0.69 -0.75 4.34 4.39 1a99A1 ALA 241 HB3 -0.10 0.02 -0.14 -0.04 1.41 1.14 1a99A1 ILE 242 H -0.35 0.47 0.36 -0.55 8.25 8.19 1a99A1 ILE 242 HA -0.17 0.29 0.94 -0.75 4.18 4.48 1a99A1 ILE 242 HB -0.55 -0.21 0.33 -0.04 1.89 1.42 1a99A1 ILE 242 HG12 -0.12 0.07 0.02 -0.04 1.49 1.41 1a99A1 ILE 242 HG13 -0.91 0.06 0.04 -0.04 1.21 0.36 1a99A1 ILE 242 HG23 -0.20 -0.00 -0.06 -0.04 0.93 0.63 1a99A1 ILE 242 HD13 -0.74 -0.00 0.00 -0.04 0.88 0.09 1a99A1 GLY 243 H -0.09 0.79 0.29 -0.55 8.43 8.87 1a99A1 GLY 243 HA2 -0.65 0.05 0.59 -0.51 4.01 3.49 1a99A1 GLY 243 HA3 -0.16 0.05 0.17 -0.51 4.01 3.57 1a99A1 TRP 244 H 0.20 0.13 0.12 -0.55 7.97 7.87 1a99A1 TRP 244 HA 0.18 0.27 0.79 -0.75 4.62 5.10 1a99A1 TRP 244 HB2 0.14 -0.01 0.14 -0.04 3.23 3.46 1a99A1 TRP 244 HB3 0.31 0.02 0.04 -0.04 3.23 3.56 1a99A1 TRP 244 HD1 0.05 0.11 -0.13 -0.04 7.22 7.20 1a99A1 TRP 244 HE1 -0.42 -0.04 -0.09 -0.04 10.20 9.62 1a99A1 TRP 244 HE3 0.06 0.02 0.05 -0.04 7.59 7.69 1a99A1 TRP 244 HZ2 -0.12 -0.10 -0.03 -0.04 7.44 7.15 1a99A1 TRP 244 HZ3 0.15 0.27 0.17 -0.04 7.13 7.67 1a99A1 TRP 244 HH2 0.22 0.08 0.05 -0.04 7.19 7.50 1a99A1 ALA 245 H 0.05 0.57 0.34 -0.55 8.40 8.82 1a99A1 ALA 245 HA -1.98 0.04 0.32 -0.75 4.34 1.96 1a99A1 ALA 245 HB3 -0.48 0.04 0.24 -0.04 1.41 1.18 1a99A1 GLY 246 H -0.83 0.07 0.00 -0.55 8.43 7.13 1a99A1 GLY 246 HA2 -0.29 0.24 0.40 -0.51 4.01 3.84 1a99A1 GLY 246 HA3 -1.87 0.07 0.18 -0.51 4.01 1.88 1a99A1 ASP 247 H -0.02 0.09 -0.36 -0.55 8.40 7.57 1a99A1 ASP 247 HA 0.05 0.11 0.41 -0.75 4.63 4.44 1a99A1 ASP 247 HB2 0.26 0.16 0.12 -0.04 2.71 3.21 1a99A1 ASP 247 HB3 -0.11 -0.06 -0.05 -0.04 2.70 2.43 1a99A1 VAL 248 H -0.25 0.46 -0.17 -0.55 8.24 7.73 1a99A1 VAL 248 HA -0.17 0.01 0.35 -0.75 4.13 3.57 1a99A1 VAL 248 HB -0.82 0.15 0.00 -0.04 2.12 1.41 1a99A1 VAL 248 HG13 -0.33 -0.00 -0.20 -0.04 0.97 0.40 1a99A1 VAL 248 HG23 0.07 0.04 -0.23 -0.04 0.95 0.79 1a99A1 TRP 249 H -0.48 0.54 -0.07 -0.55 7.97 7.41 1a99A1 TRP 249 HA -0.34 0.01 0.38 -0.75 4.62 3.92 1a99A1 TRP 249 HB2 -0.33 0.16 0.13 -0.04 3.23 3.15 1a99A1 TRP 249 HB3 -0.64 -0.02 -0.01 -0.04 3.23 2.52 1a99A1 TRP 249 HD1 -0.41 0.04 -0.26 -0.04 7.22 6.54 1a99A1 TRP 249 HE1 -0.30 0.21 -0.28 -0.04 10.20 9.79 1a99A1 TRP 249 HE3 -0.25 -0.01 0.01 -0.04 7.59 7.31 1a99A1 TRP 249 HZ2 0.09 -0.03 -0.05 -0.04 7.44 7.42 1a99A1 TRP 249 HZ3 -0.11 0.07 0.06 -0.04 7.13 7.11 1a99A1 TRP 249 HH2 -0.01 0.03 0.07 -0.04 7.19 7.24 1a99A1 GLN 250 H -0.08 0.64 -0.22 -0.55 8.47 8.27 1a99A1 GLN 250 HA -0.14 0.04 0.36 -0.75 4.36 3.87 1a99A1 GLN 250 HB2 -0.01 0.11 0.13 -0.04 2.15 2.34 1a99A1 GLN 250 HB3 0.06 -0.10 0.02 -0.04 2.02 1.96 1a99A1 GLN 250 HG2 0.35 -0.00 -0.01 -0.04 2.40 2.69 1a99A1 GLN 250 HG3 0.14 0.49 0.10 -0.04 2.39 3.07 1a99A1 GLN 250 HE21 0.28 0.28 0.11 -0.04 6.97 7.60 1a99A1 GLN 250 HE22 0.37 0.17 -0.01 -0.04 7.69 8.18 1a99A1 ALA 251 H -0.13 0.37 -0.38 -0.55 8.40 7.71 1a99A1 ALA 251 HA -0.07 -0.01 0.41 -0.75 4.34 3.91 1a99A1 ALA 251 HB3 -0.12 0.02 0.09 -0.04 1.41 1.36 1a99A1 SER 252 H -0.13 0.59 -0.11 -0.55 8.46 8.27 1a99A1 SER 252 HA -0.07 -0.05 0.42 -0.75 4.49 4.04 1a99A1 SER 252 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 1a99A1 SER 252 HB3 0.01 0.11 0.16 -0.04 3.93 4.17 1a99A1 ASN 253 H -0.21 0.68 -0.15 -0.55 8.53 8.30 1a99A1 ASN 253 HA -0.08 -0.01 0.47 -0.75 4.76 4.38 1a99A1 ASN 253 HB2 -0.55 0.10 0.11 -0.04 2.88 2.50 1a99A1 ASN 253 HB3 -0.09 0.10 0.12 -0.04 2.79 2.88 1a99A1 ASN 253 HD21 0.11 -0.03 0.02 -0.04 7.03 7.09 1a99A1 ASN 253 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.70 1a99A1 ARG 254 H -0.05 0.67 -0.07 -0.55 8.46 8.46 1a99A1 ARG 254 HA 0.00 -0.03 0.43 -0.75 4.34 3.99 1a99A1 ARG 254 HB2 -0.03 0.11 0.14 -0.04 1.90 2.07 1a99A1 ARG 254 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.72 1a99A1 ARG 254 HG2 0.02 -0.08 0.04 -0.04 1.67 1.61 1a99A1 ARG 254 HG3 0.00 0.28 0.14 -0.04 1.67 2.05 1a99A1 ARG 254 HD2 -0.03 -0.01 -0.12 -0.04 3.22 3.02 1a99A1 ARG 254 HD3 -0.00 -0.07 -0.05 -0.04 3.22 3.05 1a99A1 ALA 255 H -0.04 0.48 -0.33 -0.55 8.40 7.97 1a99A1 ALA 255 HA -0.02 0.04 0.54 -0.75 4.34 4.15 1a99A1 ALA 255 HB3 -0.03 0.04 0.19 -0.04 1.41 1.57 1a99A1 LYS 256 H -0.03 0.46 -0.03 -0.55 8.42 8.27 1a99A1 LYS 256 HA -0.01 -0.02 0.48 -0.75 4.32 4.01 1a99A1 LYS 256 HB2 -0.02 0.13 0.30 -0.04 1.87 2.23 1a99A1 LYS 256 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1a99A1 LYS 256 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.42 1a99A1 LYS 256 HG3 -0.02 0.07 0.10 -0.04 1.46 1.57 1a99A1 LYS 256 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.61 1a99A1 LYS 256 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1a99A1 LYS 256 HE2 -0.04 0.02 -0.17 -0.04 2.99 2.76 1a99A1 LYS 256 HE3 -0.03 0.04 0.06 -0.04 2.99 3.02 1a99A1 GLU 257 H -0.00 0.68 0.01 -0.55 8.60 8.74 1a99A1 GLU 257 HA 0.00 -0.02 0.37 -0.75 4.29 3.89 1a99A1 GLU 257 HB2 0.01 0.11 0.07 -0.04 2.09 2.24 1a99A1 GLU 257 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 1a99A1 GLU 257 HG2 0.01 0.17 0.11 -0.04 2.34 2.60 1a99A1 GLU 257 HG3 0.02 -0.06 -0.04 -0.04 2.34 2.22 1a99A1 ALA 258 H -0.00 0.35 -0.42 -0.55 8.40 7.78 1a99A1 ALA 258 HA 0.00 0.04 0.55 -0.75 4.34 4.18 1a99A1 ALA 258 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 1a99A1 LYS 259 H -0.00 0.39 -0.32 -0.55 8.42 7.93 1a99A1 LYS 259 HA -0.00 -0.03 0.38 -0.75 4.32 3.91 1a99A1 LYS 259 HB2 -0.00 0.08 -0.50 -0.04 1.87 1.41 1a99A1 LYS 259 HB3 -0.00 -0.06 0.30 -0.04 1.79 1.99 1a99A1 LYS 259 HG2 -0.00 -0.08 0.03 -0.04 1.46 1.37 1a99A1 LYS 259 HG3 -0.00 -0.08 0.09 -0.04 1.46 1.43 1a99A1 LYS 259 HD2 -0.00 0.48 0.11 -0.04 1.69 2.23 1a99A1 LYS 259 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1a99A1 LYS 259 HE2 -0.00 -0.09 0.02 -0.04 2.99 2.88 1a99A1 LYS 259 HE3 -0.00 -0.06 0.05 -0.04 2.99 2.93 1a99A1 ASN 260 H -0.01 0.28 -0.08 -0.55 8.53 8.17 1a99A1 ASN 260 HA -0.00 0.24 0.82 -0.75 4.76 5.07 1a99A1 ASN 260 HB2 -0.00 -0.00 0.15 -0.04 2.88 2.98 1a99A1 ASN 260 HB3 -0.00 0.05 -0.01 -0.04 2.79 2.79 1a99A1 ASN 260 HD21 -0.01 0.33 0.11 -0.04 7.03 7.41 1a99A1 ASN 260 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.67 1a99A1 GLY 261 H -0.01 0.11 -0.17 -0.55 8.43 7.81 1a99A1 GLY 261 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 1a99A1 GLY 261 HA3 -0.00 0.17 0.57 -0.51 4.01 4.24 1a99A1 VAL 262 H -0.01 0.07 -0.41 -0.55 8.24 7.35 1a99A1 VAL 262 HA -0.01 0.02 0.47 -0.75 4.13 3.86 1a99A1 VAL 262 HB -0.02 0.03 0.12 -0.04 2.12 2.21 1a99A1 VAL 262 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.69 1a99A1 VAL 262 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1a99A1 ASN 263 H -0.02 0.10 0.19 -0.55 8.53 8.25 1a99A1 ASN 263 HA -0.03 0.22 0.92 -0.75 4.76 5.11 1a99A1 ASN 263 HB2 -0.01 0.11 0.00 -0.04 2.88 2.94 1a99A1 ASN 263 HB3 -0.02 -0.19 0.25 -0.04 2.79 2.79 1a99A1 ASN 263 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.97 1a99A1 ASN 263 HD22 -0.00 -0.06 0.00 -0.04 7.74 7.64 1a99A1 VAL 264 H -0.07 0.27 0.13 -0.55 8.24 8.02 1a99A1 VAL 264 HA -0.19 0.21 1.06 -0.75 4.13 4.46 1a99A1 VAL 264 HB -0.11 -0.04 -0.04 -0.04 2.12 1.88 1a99A1 VAL 264 HG13 -0.23 -0.02 -0.25 -0.04 0.97 0.44 1a99A1 VAL 264 HG23 -0.08 -0.02 -0.34 -0.04 0.95 0.46 1a99A1 SER 265 H -0.58 0.62 0.39 -0.55 8.46 8.34 1a99A1 SER 265 HA -0.25 0.16 0.84 -0.75 4.49 4.49 1a99A1 SER 265 HB2 -0.22 -0.00 -0.11 -0.04 3.95 3.58 1a99A1 SER 265 HB3 -0.95 0.01 0.02 -0.04 3.93 2.97 1a99A1 PHE 266 H -0.35 0.25 0.21 -0.55 8.34 7.90 1a99A1 PHE 266 HA -0.44 0.33 1.08 -0.75 4.62 4.84 1a99A1 PHE 266 HB2 -1.18 -0.04 -0.15 -0.04 3.15 1.74 1a99A1 PHE 266 HB3 -1.61 -0.03 -0.01 -0.04 3.06 1.38 1a99A1 PHE 266 HD2 -0.20 -0.03 -0.29 -0.04 7.28 6.72 1a99A1 PHE 266 HE2 -0.07 0.04 -0.21 -0.04 7.38 7.10 1a99A1 PHE 266 HZ -0.03 -0.05 -0.22 -0.04 7.32 6.98 1a99A1 SER 267 H -1.16 0.50 0.30 -0.55 8.46 7.55 1a99A1 SER 267 HA -0.26 0.12 0.85 -0.75 4.49 4.45 1a99A1 SER 267 HB2 -0.05 0.03 -0.15 -0.04 3.95 3.74 1a99A1 SER 267 HB3 -0.30 -0.00 0.06 -0.04 3.93 3.65 1a99A1 ILE 268 H -0.20 0.24 0.03 -0.55 8.25 7.77 1a99A1 ILE 268 HA -0.31 0.10 0.73 -0.75 4.18 3.94 1a99A1 ILE 268 HB -0.01 -0.01 0.15 -0.04 1.89 1.98 1a99A1 ILE 268 HG12 0.18 -0.02 -0.11 -0.04 1.49 1.50 1a99A1 ILE 268 HG13 0.18 -0.07 -0.15 -0.04 1.21 1.13 1a99A1 ILE 268 HG23 0.04 0.04 -0.12 -0.04 0.93 0.84 1a99A1 ILE 268 HD13 0.16 0.03 -0.07 -0.04 0.88 0.96 1a99A1 PRO 269 HA -0.30 0.20 0.25 -0.51 4.44 4.08 1a99A1 PRO 269 HB2 -0.82 0.13 0.04 -0.04 2.28 1.59 1a99A1 PRO 269 HB3 -0.63 -0.25 -0.01 -0.04 2.02 1.09 1a99A1 PRO 269 HG2 -2.80 0.02 -0.05 -0.04 2.03 -0.84 1a99A1 PRO 269 HG3 -0.98 0.09 -0.23 -0.04 2.03 0.87 1a99A1 PRO 269 HD2 -0.69 0.16 0.17 -0.04 3.68 3.28 1a99A1 PRO 269 HD3 -0.81 0.37 -0.01 -0.04 3.65 3.15 1a99A1 LYS 270 H -0.09 0.65 0.42 -0.55 8.42 8.85 1a99A1 LYS 270 HA 0.02 0.12 0.49 -0.75 4.32 4.20 1a99A1 LYS 270 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 1a99A1 LYS 270 HB3 -0.00 0.01 0.19 -0.04 1.79 1.95 1a99A1 LYS 270 HG2 -0.04 0.46 0.34 -0.04 1.46 2.19 1a99A1 LYS 270 HG3 0.05 -0.10 0.08 -0.04 1.46 1.45 1a99A1 LYS 270 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1a99A1 LYS 270 HD3 -0.00 -0.08 -0.08 -0.04 1.68 1.48 1a99A1 LYS 270 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1a99A1 LYS 270 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1a99A1 GLU 271 H 0.14 -0.07 -0.24 -0.55 8.60 7.88 1a99A1 GLU 271 HA 0.17 0.13 0.59 -0.75 4.29 4.42 1a99A1 GLU 271 HB2 0.59 -0.02 0.05 -0.04 2.09 2.67 1a99A1 GLU 271 HB3 0.30 0.09 0.12 -0.04 1.99 2.47 1a99A1 GLU 271 HG2 0.26 0.08 0.07 -0.04 2.34 2.71 1a99A1 GLU 271 HG3 0.17 0.03 -0.01 -0.04 2.34 2.49 1a99A1 GLY 272 H 0.19 0.34 -0.40 -0.55 8.43 8.01 1a99A1 GLY 272 HA2 0.21 0.18 0.38 -0.51 4.01 4.27 1a99A1 GLY 272 HA3 0.33 0.18 0.91 -0.51 4.01 4.92 1a99A1 ALA 273 H 0.12 0.42 0.35 -0.55 8.40 8.74 1a99A1 ALA 273 HA 0.32 0.08 0.67 -0.75 4.34 4.66 1a99A1 ALA 273 HB3 0.17 0.06 0.06 -0.04 1.41 1.66 1a99A1 MET 274 H -0.09 0.16 0.28 -0.55 8.47 8.27 1a99A1 MET 274 HA -1.00 0.30 0.82 -0.75 4.52 3.89 1a99A1 MET 274 HB2 -0.18 0.03 0.08 -0.04 2.15 2.04 1a99A1 MET 274 HB3 0.05 -0.11 0.14 -0.04 2.03 2.07 1a99A1 MET 274 HG2 0.06 0.16 0.04 -0.04 2.63 2.85 1a99A1 MET 274 HG3 0.20 0.00 -0.08 -0.04 2.56 2.64 1a99A1 MET 274 HE3 0.23 -0.03 -0.21 -0.04 2.10 2.05 1a99A1 ALA 275 H -0.08 0.74 0.45 -0.55 8.40 8.97 1a99A1 ALA 275 HA 0.01 0.22 1.13 -0.75 4.34 4.94 1a99A1 ALA 275 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1a99A1 PHE 276 H -0.46 0.50 0.31 -0.55 8.34 8.13 1a99A1 PHE 276 HA -0.19 0.15 0.98 -0.75 4.62 4.80 1a99A1 PHE 276 HB2 -0.07 -0.13 0.03 -0.04 3.15 2.94 1a99A1 PHE 276 HB3 -0.01 0.01 -0.07 -0.04 3.06 2.94 1a99A1 PHE 276 HD2 -0.12 -0.00 -0.25 -0.04 7.28 6.87 1a99A1 PHE 276 HE2 -0.21 0.08 -0.30 -0.04 7.38 6.91 1a99A1 PHE 276 HZ -0.21 -0.03 -0.09 -0.04 7.32 6.95 1a99A1 PHE 277 H 0.26 0.02 0.15 -0.55 8.34 8.22 1a99A1 PHE 277 HA 0.16 0.29 1.06 -0.75 4.62 5.38 1a99A1 PHE 277 HB2 0.10 -0.13 0.16 -0.04 3.15 3.24 1a99A1 PHE 277 HB3 0.08 0.12 0.01 -0.04 3.06 3.22 1a99A1 PHE 277 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.13 1a99A1 PHE 277 HE2 -0.44 0.04 -0.12 -0.04 7.38 6.82 1a99A1 PHE 277 HZ -0.20 0.06 -0.13 -0.04 7.32 7.01 1a99A1 ASP 278 H 0.26 0.44 0.21 -0.55 8.40 8.76 1a99A1 ASP 278 HA 0.27 0.09 0.66 -0.75 4.63 4.90 1a99A1 ASP 278 HB2 0.34 -0.02 0.09 -0.04 2.71 3.08 1a99A1 ASP 278 HB3 0.37 0.12 -0.07 -0.04 2.70 3.08 1a99A1 VAL 279 H 0.19 0.61 0.20 -0.55 8.24 8.69 1a99A1 VAL 279 HA 0.25 0.16 0.95 -0.75 4.13 4.73 1a99A1 VAL 279 HB 0.15 0.02 -0.27 -0.04 2.12 1.98 1a99A1 VAL 279 HG13 0.18 -0.00 -0.37 -0.04 0.97 0.73 1a99A1 VAL 279 HG23 0.08 0.03 -0.27 -0.04 0.95 0.75 1a99A1 PHE 280 H 0.31 0.62 0.26 -0.55 8.34 8.98 1a99A1 PHE 280 HA -0.01 0.23 0.85 -0.75 4.62 4.94 1a99A1 PHE 280 HB2 0.04 0.07 0.14 -0.04 3.15 3.36 1a99A1 PHE 280 HB3 0.02 0.01 -0.03 -0.04 3.06 3.02 1a99A1 PHE 280 HD2 -0.09 0.00 -0.11 -0.04 7.28 7.04 1a99A1 PHE 280 HE2 -0.90 -0.03 -0.14 -0.04 7.38 6.27 1a99A1 PHE 280 HZ -0.12 -0.03 -0.14 -0.04 7.32 6.99 1a99A1 ALA 281 H -0.06 0.52 0.42 -0.55 8.40 8.73 1a99A1 ALA 281 HA -0.04 0.26 0.72 -0.75 4.34 4.53 1a99A1 ALA 281 HB3 -0.67 -0.01 -0.13 -0.04 1.41 0.56 1a99A1 MET 282 H 0.03 0.32 0.15 -0.55 8.47 8.43 1a99A1 MET 282 HA 0.12 0.29 1.16 -0.75 4.52 5.33 1a99A1 MET 282 HB2 0.01 -0.07 -0.02 -0.04 2.15 2.02 1a99A1 MET 282 HB3 0.09 0.04 0.14 -0.04 2.03 2.26 1a99A1 MET 282 HG2 0.10 0.09 -0.10 -0.04 2.63 2.68 1a99A1 MET 282 HG3 0.05 0.32 0.16 -0.04 2.56 3.04 1a99A1 MET 282 HE3 -0.48 -0.01 -0.08 -0.04 2.10 1.50 1a99A1 PRO 283 HA 0.26 0.21 0.52 -0.51 4.44 4.92 1a99A1 PRO 283 HB2 0.10 -0.04 0.06 -0.04 2.28 2.36 1a99A1 PRO 283 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 1a99A1 PRO 283 HG2 0.18 0.07 -0.17 -0.04 2.03 2.07 1a99A1 PRO 283 HG3 0.25 0.00 -0.09 -0.04 2.03 2.15 1a99A1 PRO 283 HD2 0.15 0.27 -0.09 -0.04 3.68 3.98 1a99A1 PRO 283 HD3 0.21 0.17 0.02 -0.04 3.65 4.01 1a99A1 ALA 284 H 0.08 0.81 0.43 -0.55 8.40 9.17 1a99A1 ALA 284 HA 0.12 0.03 0.35 -0.75 4.34 4.09 1a99A1 ALA 284 HB3 0.06 0.02 -0.10 -0.04 1.41 1.34 1a99A1 ASP 285 H 0.04 -0.01 -0.55 -0.55 8.40 7.33 1a99A1 ASP 285 HA 0.03 0.29 0.94 -0.75 4.63 5.13 1a99A1 ASP 285 HB2 -0.01 0.01 0.15 -0.04 2.71 2.81 1a99A1 ASP 285 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 1a99A1 ALA 286 H 0.07 0.61 -0.15 -0.55 8.40 8.38 1a99A1 ALA 286 HA 0.05 -0.01 0.40 -0.75 4.34 4.02 1a99A1 ALA 286 HB3 0.08 -0.01 0.11 -0.04 1.41 1.55 1a99A1 LYS 287 H 0.05 0.05 0.12 -0.55 8.42 8.09 1a99A1 LYS 287 HA 0.04 0.25 0.76 -0.75 4.32 4.62 1a99A1 LYS 287 HB2 0.04 -0.00 0.01 -0.04 1.87 1.88 1a99A1 LYS 287 HB3 0.02 0.08 0.07 -0.04 1.79 1.92 1a99A1 LYS 287 HG2 0.06 -0.16 0.09 -0.04 1.46 1.42 1a99A1 LYS 287 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1a99A1 LYS 287 HD2 -0.03 0.06 0.02 -0.04 1.69 1.70 1a99A1 LYS 287 HD3 -0.00 -0.00 0.12 -0.04 1.68 1.75 1a99A1 LYS 287 HE2 -0.10 0.04 -0.03 -0.04 2.99 2.85 1a99A1 LYS 287 HE3 -0.13 -0.05 -0.05 -0.04 2.99 2.71 1a99A1 ASN 288 H 0.09 0.07 -0.00 -0.55 8.53 8.13 1a99A1 ASN 288 HA 0.08 0.17 0.77 -0.75 4.76 5.03 1a99A1 ASN 288 HB2 0.10 -0.09 0.28 -0.04 2.88 3.14 1a99A1 ASN 288 HB3 0.09 0.04 0.26 -0.04 2.79 3.14 1a99A1 ASN 288 HD21 0.22 0.06 -0.08 -0.04 7.03 7.19 1a99A1 ASN 288 HD22 0.20 -0.15 0.00 -0.04 7.74 7.76 1a99A1 LYS 289 H 0.10 0.45 -0.26 -0.55 8.42 8.16 1a99A1 LYS 289 HA 0.10 0.10 0.34 -0.75 4.32 4.11 1a99A1 LYS 289 HB2 0.14 0.00 0.08 -0.04 1.87 2.05 1a99A1 LYS 289 HB3 0.27 0.01 -0.06 -0.04 1.79 1.97 1a99A1 LYS 289 HG2 0.11 0.00 -0.05 -0.04 1.46 1.48 1a99A1 LYS 289 HG3 0.10 0.17 -0.12 -0.04 1.46 1.57 1a99A1 LYS 289 HD2 0.11 0.10 -0.01 -0.04 1.69 1.85 1a99A1 LYS 289 HD3 0.11 -0.02 0.01 -0.04 1.68 1.73 1a99A1 LYS 289 HE2 0.32 -0.08 -0.03 -0.04 2.99 3.15 1a99A1 LYS 289 HE3 0.21 0.04 -0.02 -0.04 2.99 3.19 1a99A1 ASP 290 H 0.14 0.16 -0.05 -0.55 8.40 8.10 1a99A1 ASP 290 HA 0.22 0.12 0.46 -0.75 4.63 4.68 1a99A1 ASP 290 HB2 0.10 0.05 0.11 -0.04 2.71 2.93 1a99A1 ASP 290 HB3 0.10 -0.03 0.10 -0.04 2.70 2.83 1a99A1 GLU 291 H 0.13 0.10 -0.21 -0.55 8.60 8.07 1a99A1 GLU 291 HA 0.18 0.08 0.33 -0.75 4.29 4.13 1a99A1 GLU 291 HB2 0.11 0.10 0.09 -0.04 2.09 2.36 1a99A1 GLU 291 HB3 0.15 -0.01 -0.12 -0.04 1.99 1.97 1a99A1 GLU 291 HG2 0.09 0.04 -0.10 -0.04 2.34 2.33 1a99A1 GLU 291 HG3 0.11 0.00 -0.03 -0.04 2.34 2.38 1a99A1 ALA 292 H 0.12 0.34 -0.39 -0.55 8.40 7.92 1a99A1 ALA 292 HA 0.06 -0.00 0.40 -0.75 4.34 4.05 1a99A1 ALA 292 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1a99A1 TYR 293 H 0.22 0.53 -0.12 -0.55 8.29 8.36 1a99A1 TYR 293 HA 0.11 0.01 0.42 -0.75 4.56 4.35 1a99A1 TYR 293 HB2 0.09 0.12 0.22 -0.04 3.06 3.44 1a99A1 TYR 293 HB3 0.08 0.04 0.03 -0.04 2.98 3.09 1a99A1 TYR 293 HD2 0.07 0.09 -0.06 -0.04 7.15 7.21 1a99A1 TYR 293 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.78 1a99A1 GLN 294 H 0.25 0.41 -0.28 -0.55 8.47 8.31 1a99A1 GLN 294 HA 0.22 0.04 0.42 -0.75 4.36 4.29 1a99A1 GLN 294 HB2 0.33 0.16 0.13 -0.04 2.15 2.73 1a99A1 GLN 294 HB3 0.35 -0.02 -0.03 -0.04 2.02 2.28 1a99A1 GLN 294 HG2 0.15 -0.03 0.02 -0.04 2.40 2.50 1a99A1 GLN 294 HG3 0.18 0.15 0.02 -0.04 2.39 2.70 1a99A1 GLN 294 HE21 0.07 0.02 -0.06 -0.04 6.97 6.96 1a99A1 GLN 294 HE22 0.11 -0.03 -0.16 -0.04 7.69 7.56 1a99A1 PHE 295 H 0.25 0.44 -0.22 -0.55 8.34 8.25 1a99A1 PHE 295 HA -0.36 0.02 0.38 -0.75 4.62 3.90 1a99A1 PHE 295 HB2 -0.45 0.06 0.05 -0.04 3.15 2.76 1a99A1 PHE 295 HB3 -0.20 0.12 0.03 -0.04 3.06 2.97 1a99A1 PHE 295 HD2 -1.27 0.04 -0.18 -0.04 7.28 5.84 1a99A1 PHE 295 HE2 -0.37 -0.01 -0.13 -0.04 7.38 6.83 1a99A1 PHE 295 HZ -0.08 -0.05 -0.14 -0.04 7.32 7.01 1a99A1 LEU 296 H 0.12 0.49 -0.26 -0.55 8.37 8.17 1a99A1 LEU 296 HA -0.11 0.02 0.39 -0.75 4.35 3.89 1a99A1 LEU 296 HB2 0.12 0.13 0.12 -0.04 1.64 1.97 1a99A1 LEU 296 HB3 0.11 -0.03 -0.06 -0.04 1.64 1.61 1a99A1 LEU 296 HG 0.03 0.19 -0.04 -0.04 1.64 1.78 1a99A1 LEU 296 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1a99A1 LEU 296 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 1a99A1 ASN 297 H 0.14 0.63 -0.11 -0.55 8.53 8.64 1a99A1 ASN 297 HA 0.08 -0.01 0.42 -0.75 4.76 4.49 1a99A1 ASN 297 HB2 0.15 0.19 0.20 -0.04 2.88 3.38 1a99A1 ASN 297 HB3 0.11 -0.04 -0.01 -0.04 2.79 2.81 1a99A1 ASN 297 HD21 0.13 0.20 0.39 -0.04 7.03 7.71 1a99A1 ASN 297 HD22 0.17 0.08 0.11 -0.04 7.74 8.07 1a99A1 TYR 298 H 0.15 0.56 -0.25 -0.55 8.29 8.20 1a99A1 TYR 298 HA -0.01 -0.02 0.37 -0.75 4.56 4.14 1a99A1 TYR 298 HB2 0.16 0.12 0.12 -0.04 3.06 3.41 1a99A1 TYR 298 HB3 -0.41 0.20 0.14 -0.04 2.98 2.87 1a99A1 TYR 298 HD2 -0.21 0.04 -0.10 -0.04 7.15 6.84 1a99A1 TYR 298 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 1a99A1 LEU 299 H -0.16 0.43 -0.42 -0.55 8.37 7.68 1a99A1 LEU 299 HA -0.22 -0.03 0.45 -0.75 4.35 3.80 1a99A1 LEU 299 HB2 -0.25 0.17 0.09 -0.04 1.64 1.61 1a99A1 LEU 299 HB3 -0.15 -0.07 0.02 -0.04 1.64 1.40 1a99A1 LEU 299 HG -0.83 0.15 -0.02 -0.04 1.64 0.90 1a99A1 LEU 299 HD13 -0.61 -0.03 -0.09 -0.04 0.93 0.16 1a99A1 LEU 299 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.64 1a99A1 LEU 300 H -0.08 0.35 -0.46 -0.55 8.37 7.63 1a99A1 LEU 300 HA -0.09 0.05 0.54 -0.75 4.35 4.09 1a99A1 LEU 300 HB2 0.00 0.14 0.13 -0.04 1.64 1.87 1a99A1 LEU 300 HB3 -0.02 -0.08 -0.03 -0.04 1.64 1.47 1a99A1 LEU 300 HG -0.02 0.19 -0.09 -0.04 1.64 1.67 1a99A1 LEU 300 HD13 0.18 -0.06 -0.24 -0.04 0.93 0.77 1a99A1 LEU 300 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.61 1a99A1 ARG 301 H -0.15 0.32 -0.39 -0.55 8.46 7.70 1a99A1 ARG 301 HA -0.08 0.09 0.47 -0.75 4.34 4.06 1a99A1 ARG 301 HB2 -0.29 0.15 0.21 -0.04 1.90 1.92 1a99A1 ARG 301 HB3 -0.16 -0.15 0.05 -0.04 1.80 1.50 1a99A1 ARG 301 HG2 -0.08 -0.03 0.03 -0.04 1.67 1.55 1a99A1 ARG 301 HG3 -0.11 0.23 0.08 -0.04 1.67 1.83 1a99A1 ARG 301 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.12 1a99A1 ARG 301 HD3 -0.22 0.02 0.09 -0.04 3.22 3.07 1a99A1 PRO 302 HA -0.07 0.02 0.30 -0.51 4.44 4.18 1a99A1 PRO 302 HB2 -0.05 0.04 -0.06 -0.04 2.28 2.17 1a99A1 PRO 302 HB3 -0.05 0.05 -0.27 -0.04 2.02 1.71 1a99A1 PRO 302 HG2 -0.04 0.07 0.03 -0.04 2.03 2.05 1a99A1 PRO 302 HG3 -0.05 0.03 0.03 -0.04 2.03 2.00 1a99A1 PRO 302 HD2 -0.06 0.06 0.19 -0.04 3.68 3.82 1a99A1 PRO 302 HD3 -0.06 0.28 0.31 -0.04 3.65 4.15 1a99A1 ASP 303 H -0.09 0.11 -0.27 -0.55 8.40 7.60 1a99A1 ASP 303 HA -0.06 0.14 0.48 -0.75 4.63 4.44 1a99A1 ASP 303 HB2 -0.08 0.03 -0.03 -0.04 2.71 2.58 1a99A1 ASP 303 HB3 -0.07 0.04 0.04 -0.04 2.70 2.67 1a99A1 VAL 304 H -0.17 0.17 -0.16 -0.55 8.24 7.52 1a99A1 VAL 304 HA -0.09 0.01 0.40 -0.75 4.13 3.69 1a99A1 VAL 304 HB -0.32 0.23 0.21 -0.04 2.12 2.20 1a99A1 VAL 304 HG13 -0.25 -0.02 -0.17 -0.04 0.97 0.49 1a99A1 VAL 304 HG23 -0.76 -0.01 0.06 -0.04 0.95 0.20 1a99A1 VAL 305 H -0.11 0.48 -0.12 -0.55 8.24 7.94 1a99A1 VAL 305 HA -0.09 0.03 0.46 -0.75 4.13 3.78 1a99A1 VAL 305 HB -0.11 -0.09 -0.07 -0.04 2.12 1.81 1a99A1 VAL 305 HG13 -0.11 0.04 0.07 -0.04 0.97 0.93 1a99A1 VAL 305 HG23 -0.08 0.07 -0.06 -0.04 0.95 0.84 1a99A1 ALA 306 H -0.05 0.44 -0.22 -0.55 8.40 8.03 1a99A1 ALA 306 HA -0.04 0.01 0.40 -0.75 4.34 3.96 1a99A1 ALA 306 HB3 -0.03 0.05 -0.03 -0.04 1.41 1.36 1a99A1 HIS 307 H 0.05 0.46 -0.35 -0.55 8.41 8.03 1a99A1 HIS 307 HA -0.02 0.04 0.39 -0.75 4.63 4.29 1a99A1 HIS 307 HB2 -0.06 0.10 0.13 -0.04 3.26 3.38 1a99A1 HIS 307 HB3 -0.08 0.20 0.19 -0.04 3.20 3.47 1a99A1 HIS 307 HD2 -0.08 -0.01 -0.06 -0.04 6.97 6.77 1a99A1 HIS 307 HE1 -0.12 0.02 -0.01 -0.04 7.75 7.60 1a99A1 ILE 308 H -0.08 0.38 -0.20 -0.55 8.25 7.80 1a99A1 ILE 308 HA -0.25 -0.10 0.39 -0.75 4.18 3.46 1a99A1 ILE 308 HB -0.13 0.20 0.22 -0.04 1.89 2.14 1a99A1 ILE 308 HG12 -0.04 -0.33 0.11 -0.04 1.49 1.19 1a99A1 ILE 308 HG13 -0.09 0.06 0.11 -0.04 1.21 1.25 1a99A1 ILE 308 HG23 -0.13 -0.02 -0.22 -0.04 0.93 0.52 1a99A1 ILE 308 HD13 0.04 0.02 -0.04 -0.04 0.88 0.86 1a99A1 SER 309 H -0.11 0.70 -0.05 -0.55 8.46 8.46 1a99A1 SER 309 HA -0.10 -0.09 0.34 -0.75 4.49 3.89 1a99A1 SER 309 HB2 -0.05 0.07 0.10 -0.04 3.95 4.02 1a99A1 SER 309 HB3 -0.04 0.04 0.08 -0.04 3.93 3.96 1a99A1 ASP 310 H -0.08 0.40 -0.57 -0.55 8.40 7.61 1a99A1 ASP 310 HA -0.30 -0.01 0.49 -0.75 4.63 4.05 1a99A1 ASP 310 HB2 0.10 0.20 0.20 -0.04 2.71 3.17 1a99A1 ASP 310 HB3 -0.09 -0.06 0.06 -0.04 2.70 2.57 1a99A1 HIS 311 H -0.00 0.40 -0.09 -0.55 8.41 8.17 1a99A1 HIS 311 HA -0.19 0.15 0.73 -0.75 4.63 4.57 1a99A1 HIS 311 HB2 -0.18 0.03 0.13 -0.04 3.26 3.20 1a99A1 HIS 311 HB3 -0.06 -0.02 0.02 -0.04 3.20 3.10 1a99A1 HIS 311 HD2 -0.22 0.20 0.04 -0.04 6.97 6.95 1a99A1 HIS 311 HE1 0.09 -0.01 0.00 -0.04 7.75 7.79 1a99A1 VAL 312 H -0.06 0.43 -0.03 -0.55 8.24 8.03 1a99A1 VAL 312 HA 0.24 0.15 0.58 -0.75 4.13 4.34 1a99A1 VAL 312 HB 0.04 0.19 -0.12 -0.04 2.12 2.19 1a99A1 VAL 312 HG13 0.35 -0.06 -0.26 -0.04 0.97 0.96 1a99A1 VAL 312 HG23 0.19 0.02 -0.34 -0.04 0.95 0.77 1a99A1 PHE 313 H -0.30 0.34 -0.18 -0.55 8.34 7.65 1a99A1 PHE 313 HA -0.09 0.15 0.26 -0.75 4.62 4.19 1a99A1 PHE 313 HB2 -0.02 0.25 -0.07 -0.04 3.15 3.26 1a99A1 PHE 313 HB3 -0.06 -0.09 0.17 -0.04 3.06 3.03 1a99A1 PHE 313 HD2 -0.10 0.01 -0.30 -0.04 7.28 6.85 1a99A1 PHE 313 HE2 -0.08 -0.02 -0.08 -0.04 7.38 7.16 1a99A1 PHE 313 HZ -0.07 -0.05 -0.02 -0.04 7.32 7.14 1a99A1 TYR 314 H 0.06 0.11 -0.12 -0.55 8.29 7.78 1a99A1 TYR 314 HA -0.18 0.16 0.93 -0.75 4.56 4.72 1a99A1 TYR 314 HB2 -0.14 -0.05 -0.11 -0.04 3.06 2.72 1a99A1 TYR 314 HB3 -0.23 0.07 -0.07 -0.04 2.98 2.71 1a99A1 TYR 314 HD2 -0.03 0.12 -0.17 -0.04 7.15 7.02 1a99A1 TYR 314 HE2 0.08 0.05 -0.09 -0.04 6.85 6.85 1a99A1 ALA 315 H -0.52 0.28 0.24 -0.55 8.40 7.86 1a99A1 ALA 315 HA -0.57 0.04 0.54 -0.75 4.34 3.59 1a99A1 ALA 315 HB3 -1.35 0.07 0.11 -0.04 1.41 0.20 1a99A1 ASN 316 H -0.03 0.10 0.16 -0.55 8.53 8.21 1a99A1 ASN 316 HA -0.14 0.22 0.82 -0.75 4.76 4.90 1a99A1 ASN 316 HB2 -0.11 -0.01 0.17 -0.04 2.88 2.88 1a99A1 ASN 316 HB3 -0.17 0.04 0.06 -0.04 2.79 2.67 1a99A1 ASN 316 HD21 0.04 0.04 -0.13 -0.04 7.03 6.94 1a99A1 ASN 316 HD22 -0.01 0.05 -0.00 -0.04 7.74 7.73 1a99A1 ALA 317 H -0.02 0.45 0.10 -0.55 8.40 8.39 1a99A1 ALA 317 HA 0.12 0.18 0.66 -0.75 4.34 4.53 1a99A1 ALA 317 HB3 0.01 0.03 -0.11 -0.04 1.41 1.30 1a99A1 ASN 318 H -0.01 0.08 -0.31 -0.55 8.53 7.75 1a99A1 ASN 318 HA -0.07 0.15 0.60 -0.75 4.76 4.69 1a99A1 ASN 318 HB2 -0.07 0.09 0.02 -0.04 2.88 2.88 1a99A1 ASN 318 HB3 -0.04 -0.08 0.09 -0.04 2.79 2.72 1a99A1 ASN 318 HD21 -0.08 0.34 -0.04 -0.04 7.03 7.21 1a99A1 ASN 318 HD22 -0.09 0.07 -0.10 -0.04 7.74 7.58 1a99A1 LYS 319 H -0.04 0.46 0.39 -0.55 8.42 8.68 1a99A1 LYS 319 HA 0.02 0.03 0.38 -0.75 4.32 4.00 1a99A1 LYS 319 HB2 -0.01 -0.09 0.07 -0.04 1.87 1.79 1a99A1 LYS 319 HB3 -0.02 0.18 0.09 -0.04 1.79 1.99 1a99A1 LYS 319 HG2 -0.01 0.01 -0.13 -0.04 1.46 1.29 1a99A1 LYS 319 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1a99A1 LYS 319 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 1a99A1 LYS 319 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.68 1a99A1 LYS 319 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 1a99A1 LYS 319 HE3 0.01 -0.03 0.04 -0.04 2.99 2.96 1a99A1 ALA 320 H -0.03 0.32 -0.01 -0.55 8.40 8.14 1a99A1 ALA 320 HA -0.02 0.10 0.48 -0.75 4.34 4.14 1a99A1 ALA 320 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1a99A1 ALA 321 H -0.03 0.14 -0.35 -0.55 8.40 7.61 1a99A1 ALA 321 HA -0.04 0.05 0.48 -0.75 4.34 4.07 1a99A1 ALA 321 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1a99A1 THR 322 H -0.02 0.30 -0.44 -0.55 8.28 7.58 1a99A1 THR 322 HA -0.07 -0.03 0.28 -0.75 4.39 3.82 1a99A1 THR 322 HB -0.05 0.04 0.08 -0.04 4.32 4.35 1a99A1 THR 322 HG23 -0.17 -0.02 -0.02 -0.04 1.22 0.97 1a99A1 PRO 323 HA -0.07 0.05 0.37 -0.51 4.44 4.28 1a99A1 PRO 323 HB2 -0.04 0.01 -0.05 -0.04 2.28 2.16 1a99A1 PRO 323 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.98 1a99A1 PRO 323 HG2 -0.03 0.05 0.06 -0.04 2.03 2.06 1a99A1 PRO 323 HG3 -0.04 -0.01 0.06 -0.04 2.03 2.00 1a99A1 PRO 323 HD2 -0.04 0.37 -0.26 -0.04 3.68 3.72 1a99A1 PRO 323 HD3 -0.04 0.13 0.07 -0.04 3.65 3.77 1a99A1 LEU 324 H -0.05 0.28 -0.41 -0.55 8.37 7.65 1a99A1 LEU 324 HA -0.05 0.06 0.52 -0.75 4.35 4.13 1a99A1 LEU 324 HB2 -0.04 0.18 0.06 -0.04 1.64 1.80 1a99A1 LEU 324 HB3 -0.04 -0.09 0.07 -0.04 1.64 1.54 1a99A1 LEU 324 HG -0.04 0.01 -0.07 -0.04 1.64 1.50 1a99A1 LEU 324 HD13 -0.05 -0.03 -0.19 -0.04 0.93 0.63 1a99A1 LEU 324 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 1a99A1 VAL 325 H -0.08 0.58 -0.29 -0.55 8.24 7.89 1a99A1 VAL 325 HA -0.06 0.02 0.62 -0.75 4.13 3.96 1a99A1 VAL 325 HB -0.15 0.13 0.13 -0.04 2.12 2.19 1a99A1 VAL 325 HG13 -0.06 0.00 -0.10 -0.04 0.97 0.77 1a99A1 VAL 325 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.89 1a99A1 SER 326 H -0.08 0.11 0.16 -0.55 8.46 8.10 1a99A1 SER 326 HA -0.07 0.09 0.34 -0.75 4.49 4.10 1a99A1 SER 326 HB2 -0.07 -0.07 0.13 -0.04 3.95 3.90 1a99A1 SER 326 HB3 -0.07 0.11 0.17 -0.04 3.93 4.09 1a99A1 ALA 327 H -0.07 0.15 0.18 -0.55 8.40 8.12 1a99A1 ALA 327 HA -0.11 0.17 0.42 -0.75 4.34 4.06 1a99A1 ALA 327 HB3 -0.07 0.02 0.07 -0.04 1.41 1.40 1a99A1 GLU 328 H -0.07 0.04 -0.20 -0.55 8.60 7.82 1a99A1 GLU 328 HA -0.08 0.10 0.35 -0.75 4.29 3.91 1a99A1 GLU 328 HB2 -0.04 -0.00 0.07 -0.04 2.09 2.07 1a99A1 GLU 328 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.89 1a99A1 GLU 328 HG2 -0.04 0.04 -0.22 -0.04 2.34 2.08 1a99A1 GLU 328 HG3 -0.05 0.01 0.01 -0.04 2.34 2.26 1a99A1 VAL 329 H -0.10 0.08 -0.40 -0.55 8.24 7.27 1a99A1 VAL 329 HA -0.11 0.10 0.48 -0.75 4.13 3.86 1a99A1 VAL 329 HB -0.12 0.02 0.03 -0.04 2.12 2.01 1a99A1 VAL 329 HG13 -0.02 0.02 -0.31 -0.04 0.97 0.62 1a99A1 VAL 329 HG23 -0.29 0.00 -0.01 -0.04 0.95 0.61 1a99A1 ARG 330 H -0.14 0.58 -0.03 -0.55 8.46 8.32 1a99A1 ARG 330 HA -0.48 -0.00 0.28 -0.75 4.34 3.39 1a99A1 ARG 330 HB2 -0.31 -0.01 0.02 -0.04 1.90 1.56 1a99A1 ARG 330 HB3 -0.20 0.05 -0.02 -0.04 1.80 1.59 1a99A1 ARG 330 HG2 -0.25 -0.03 -0.21 -0.04 1.67 1.14 1a99A1 ARG 330 HG3 -0.59 -0.06 0.04 -0.04 1.67 1.02 1a99A1 ARG 330 HD2 -0.20 -0.12 -0.12 -0.04 3.22 2.74 1a99A1 ARG 330 HD3 -0.29 -0.00 -0.01 -0.04 3.22 2.87 1a99A1 GLU 331 H -0.13 0.37 -0.60 -0.55 8.60 7.70 1a99A1 GLU 331 HA -0.09 0.19 0.86 -0.75 4.29 4.49 1a99A1 GLU 331 HB2 -0.09 0.19 0.04 -0.04 2.09 2.19 1a99A1 GLU 331 HB3 -0.07 -0.09 0.14 -0.04 1.99 1.94 1a99A1 GLU 331 HG2 -0.09 0.01 -0.10 -0.04 2.34 2.12 1a99A1 GLU 331 HG3 -0.11 -0.04 -0.09 -0.04 2.34 2.06 1a99A1 ASN 332 H -0.11 0.52 -0.28 -0.55 8.53 8.11 1a99A1 ASN 332 HA -0.17 0.11 0.66 -0.75 4.76 4.60 1a99A1 ASN 332 HB2 -0.35 0.28 0.21 -0.04 2.88 2.98 1a99A1 ASN 332 HB3 -0.33 -0.03 0.19 -0.04 2.79 2.58 1a99A1 ASN 332 HD21 -2.61 -0.04 -0.01 -0.04 7.03 4.32 1a99A1 ASN 332 HD22 -1.11 0.08 0.01 -0.04 7.74 6.69 1a99A1 PRO 333 HA 0.04 0.32 0.28 -0.51 4.44 4.58 1a99A1 PRO 333 HB2 0.07 -0.01 -0.02 -0.04 2.28 2.28 1a99A1 PRO 333 HB3 0.04 0.00 0.13 -0.04 2.02 2.16 1a99A1 PRO 333 HG2 0.02 0.00 0.09 -0.04 2.03 2.11 1a99A1 PRO 333 HG3 0.00 0.09 0.11 -0.04 2.03 2.20 1a99A1 PRO 333 HD2 -0.03 0.02 0.20 -0.04 3.68 3.83 1a99A1 PRO 333 HD3 -0.06 0.35 0.40 -0.04 3.65 4.30 1a99A1 GLY 334 H 0.03 0.09 -0.50 -0.55 8.43 7.51 1a99A1 GLY 334 HA2 0.28 0.13 0.51 -0.51 4.01 4.42 1a99A1 GLY 334 HA3 0.60 0.00 0.18 -0.51 4.01 4.28 1a99A1 ILE 335 H -0.05 0.39 -0.44 -0.55 8.25 7.60 1a99A1 ILE 335 HA -0.21 0.06 0.85 -0.75 4.18 4.13 1a99A1 ILE 335 HB -0.12 0.21 0.06 -0.04 1.89 1.99 1a99A1 ILE 335 HG12 -0.20 0.16 -0.03 -0.04 1.49 1.37 1a99A1 ILE 335 HG13 -0.57 -0.17 -0.43 -0.04 1.21 -0.00 1a99A1 ILE 335 HG23 -0.24 -0.04 -0.31 -0.04 0.93 0.30 1a99A1 ILE 335 HD13 -0.54 -0.01 -0.02 -0.04 0.88 0.26 1a99A1 TYR 336 H 0.05 0.63 0.01 -0.55 8.29 8.42 1a99A1 TYR 336 HA -0.10 0.10 0.74 -0.75 4.56 4.55 1a99A1 TYR 336 HB2 -0.07 0.15 0.10 -0.04 3.06 3.20 1a99A1 TYR 336 HB3 0.01 -0.03 0.05 -0.04 2.98 2.97 1a99A1 TYR 336 HD2 -0.03 0.04 -0.13 -0.04 7.15 6.99 1a99A1 TYR 336 HE2 -0.03 -0.01 -0.11 -0.04 6.85 6.65 1a99A1 PRO 337 HA 0.10 0.18 0.63 -0.51 4.44 4.84 1a99A1 PRO 337 HB2 0.16 -0.05 -0.07 -0.04 2.28 2.27 1a99A1 PRO 337 HB3 0.10 0.12 0.02 -0.04 2.02 2.23 1a99A1 PRO 337 HG2 0.42 -0.03 -0.06 -0.04 2.03 2.32 1a99A1 PRO 337 HG3 0.19 -0.01 -0.12 -0.04 2.03 2.05 1a99A1 PRO 337 HD2 0.02 0.06 0.04 -0.04 3.68 3.76 1a99A1 PRO 337 HD3 -0.26 0.16 -0.50 -0.04 3.65 3.02 1a99A1 PRO 338 HA 0.09 0.15 0.50 -0.51 4.44 4.66 1a99A1 PRO 338 HB2 0.06 -0.13 0.08 -0.04 2.28 2.25 1a99A1 PRO 338 HB3 0.05 0.12 0.15 -0.04 2.02 2.30 1a99A1 PRO 338 HG2 0.07 -0.13 0.08 -0.04 2.03 2.00 1a99A1 PRO 338 HG3 0.05 0.10 0.10 -0.04 2.03 2.25 1a99A1 PRO 338 HD2 0.09 0.14 0.26 -0.04 3.68 4.13 1a99A1 PRO 338 HD3 0.07 0.22 0.27 -0.04 3.65 4.16 1a99A1 ALA 339 H 0.07 0.18 0.16 -0.55 8.40 8.26 1a99A1 ALA 339 HA 0.08 0.13 0.35 -0.75 4.34 4.15 1a99A1 ALA 339 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1a99A1 ASP 340 H 0.06 0.09 -0.19 -0.55 8.40 7.81 1a99A1 ASP 340 HA 0.06 0.17 0.61 -0.75 4.63 4.71 1a99A1 ASP 340 HB2 0.05 0.07 0.07 -0.04 2.71 2.85 1a99A1 ASP 340 HB3 0.04 0.00 0.06 -0.04 2.70 2.76 1a99A1 VAL 341 H 0.08 0.24 -0.29 -0.55 8.24 7.72 1a99A1 VAL 341 HA 0.08 0.16 0.63 -0.75 4.13 4.24 1a99A1 VAL 341 HB 0.10 0.10 0.06 -0.04 2.12 2.34 1a99A1 VAL 341 HG13 0.09 0.02 -0.11 -0.04 0.97 0.94 1a99A1 VAL 341 HG23 0.06 -0.01 -0.00 -0.04 0.95 0.95 1a99A1 ARG 342 H 0.11 0.40 -0.12 -0.55 8.46 8.30 1a99A1 ARG 342 HA 0.17 0.04 0.30 -0.75 4.34 4.10 1a99A1 ARG 342 HB2 0.11 -0.00 0.03 -0.04 1.90 2.00 1a99A1 ARG 342 HB3 0.09 -0.03 -0.08 -0.04 1.80 1.75 1a99A1 ARG 342 HG2 0.31 -0.04 -0.07 -0.04 1.67 1.83 1a99A1 ARG 342 HG3 0.25 0.15 -0.21 -0.04 1.67 1.81 1a99A1 ARG 342 HD2 0.02 -0.06 -0.08 -0.04 3.22 3.06 1a99A1 ARG 342 HD3 0.26 0.03 -0.09 -0.04 3.22 3.39 1a99A1 ALA 343 H 0.09 0.11 -0.68 -0.55 8.40 7.36 1a99A1 ALA 343 HA 0.08 0.03 0.43 -0.75 4.34 4.13 1a99A1 ALA 343 HB3 0.06 0.05 0.08 -0.04 1.41 1.56 1a99A1 LYS 344 H 0.10 0.26 -0.41 -0.55 8.42 7.82 1a99A1 LYS 344 HA 0.13 0.21 0.90 -0.75 4.32 4.81 1a99A1 LYS 344 HB2 0.14 -0.02 0.15 -0.04 1.87 2.10 1a99A1 LYS 344 HB3 0.10 -0.03 0.03 -0.04 1.79 1.84 1a99A1 LYS 344 HG2 0.09 0.06 0.14 -0.04 1.46 1.71 1a99A1 LYS 344 HG3 0.10 0.03 0.05 -0.04 1.46 1.60 1a99A1 LYS 344 HD2 0.09 0.14 0.04 -0.04 1.69 1.92 1a99A1 LYS 344 HD3 0.07 -0.06 0.06 -0.04 1.68 1.71 1a99A1 LYS 344 HE2 0.06 -0.06 0.04 -0.04 2.99 2.99 1a99A1 LYS 344 HE3 0.06 0.06 0.01 -0.04 2.99 3.08 1a99A1 LEU 345 H 0.13 0.34 -0.49 -0.55 8.37 7.80 1a99A1 LEU 345 HA 0.07 0.14 1.03 -0.75 4.35 4.83 1a99A1 LEU 345 HB2 0.12 0.07 0.03 -0.04 1.64 1.82 1a99A1 LEU 345 HB3 0.05 -0.06 0.03 -0.04 1.64 1.61 1a99A1 LEU 345 HG 0.13 0.21 -0.09 -0.04 1.64 1.84 1a99A1 LEU 345 HD13 0.22 -0.04 -0.13 -0.04 0.93 0.95 1a99A1 LEU 345 HD23 0.09 -0.02 -0.16 -0.04 0.89 0.76 1a99A1 PHE 346 H -0.37 0.47 0.38 -0.55 8.34 8.27 1a99A1 PHE 346 HA 0.12 0.21 0.93 -0.75 4.62 5.13 1a99A1 PHE 346 HB2 0.10 -0.03 0.08 -0.04 3.15 3.26 1a99A1 PHE 346 HB3 0.10 0.10 -0.10 -0.04 3.06 3.12 1a99A1 PHE 346 HD2 0.12 0.06 -0.29 -0.04 7.28 7.12 1a99A1 PHE 346 HE2 0.10 0.01 -0.24 -0.04 7.38 7.21 1a99A1 PHE 346 HZ 0.02 -0.02 -0.22 -0.04 7.32 7.06 1a99A1 THR 347 H 0.33 0.22 0.19 -0.55 8.28 8.46 1a99A1 THR 347 HA 0.23 0.20 1.04 -0.75 4.39 5.11 1a99A1 THR 347 HB 0.37 0.03 0.05 -0.04 4.32 4.73 1a99A1 THR 347 HG23 0.38 0.05 -0.09 -0.04 1.22 1.52 1a99A1 LEU 348 H 0.25 0.07 0.17 -0.55 8.37 8.31 1a99A1 LEU 348 HA 0.22 0.12 0.49 -0.75 4.35 4.43 1a99A1 LEU 348 HB2 0.17 -0.13 0.09 -0.04 1.64 1.74 1a99A1 LEU 348 HB3 0.11 0.08 -0.08 -0.04 1.64 1.71 1a99A1 LEU 348 HG 0.23 -0.01 -0.03 -0.04 1.64 1.78 1a99A1 LEU 348 HD13 0.17 -0.04 -0.17 -0.04 0.93 0.85 1a99A1 LEU 348 HD23 0.20 0.06 -0.03 -0.04 0.89 1.08 1a99A1 LYS 349 H 0.12 0.17 0.17 -0.55 8.42 8.33 1a99A1 LYS 349 HA 0.16 0.16 0.76 -0.75 4.32 4.65 1a99A1 LYS 349 HB2 0.09 -0.03 0.06 -0.04 1.87 1.95 1a99A1 LYS 349 HB3 0.06 0.07 -0.10 -0.04 1.79 1.78 1a99A1 LYS 349 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 1a99A1 LYS 349 HG3 0.07 0.01 0.08 -0.04 1.46 1.57 1a99A1 LYS 349 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.66 1a99A1 LYS 349 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 1a99A1 LYS 349 HE2 0.14 -0.07 -0.37 -0.04 2.99 2.66 1a99A1 LYS 349 HE3 0.11 -0.00 -0.08 -0.04 2.99 2.98 1a99A1 VAL 350 H 0.08 0.18 0.12 -0.55 8.24 8.06 1a99A1 VAL 350 HA -0.04 0.01 0.56 -0.75 4.13 3.91 1a99A1 VAL 350 HB 0.03 0.02 0.11 -0.04 2.12 2.23 1a99A1 VAL 350 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 1a99A1 VAL 350 HG23 0.05 0.00 0.03 -0.04 0.95 1.00 1a99A1 GLN 351 H -0.06 0.08 0.15 -0.55 8.47 8.09 1a99A1 GLN 351 HA -0.02 0.19 0.77 -0.75 4.36 4.54 1a99A1 GLN 351 HB2 -0.09 -0.05 -0.01 -0.04 2.15 1.96 1a99A1 GLN 351 HB3 -0.09 -0.08 0.06 -0.04 2.02 1.87 1a99A1 GLN 351 HG2 -0.01 0.10 -0.15 -0.04 2.40 2.29 1a99A1 GLN 351 HG3 -0.05 -0.02 -0.07 -0.04 2.39 2.20 1a99A1 GLN 351 HE21 0.11 0.25 -0.53 -0.04 6.97 6.76 1a99A1 GLN 351 HE22 0.13 -0.07 -0.14 -0.04 7.69 7.57 1a99A1 ASP 352 H -0.04 0.10 0.17 -0.55 8.40 8.08 1a99A1 ASP 352 HA -0.03 0.24 0.55 -0.75 4.63 4.63 1a99A1 ASP 352 HB2 -0.03 0.11 0.16 -0.04 2.71 2.92 1a99A1 ASP 352 HB3 -0.03 0.06 0.18 -0.04 2.70 2.87 1a99A1 PRO 353 HA -0.05 0.06 0.38 -0.51 4.44 4.31 1a99A1 PRO 353 HB2 -0.03 0.04 0.03 -0.04 2.28 2.27 1a99A1 PRO 353 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1a99A1 PRO 353 HG2 -0.03 0.09 0.09 -0.04 2.03 2.15 1a99A1 PRO 353 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 1a99A1 PRO 353 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 1a99A1 PRO 353 HD3 -0.03 0.20 0.25 -0.04 3.65 4.03 1a99A1 LYS 354 H -0.05 0.12 -0.29 -0.55 8.42 7.65 1a99A1 LYS 354 HA -0.06 0.13 0.48 -0.75 4.32 4.12 1a99A1 LYS 354 HB2 -0.04 0.05 0.10 -0.04 1.87 1.94 1a99A1 LYS 354 HB3 -0.06 -0.02 0.09 -0.04 1.79 1.76 1a99A1 LYS 354 HG2 -0.06 -0.04 -0.10 -0.04 1.46 1.21 1a99A1 LYS 354 HG3 -0.04 0.04 0.05 -0.04 1.46 1.47 1a99A1 LYS 354 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 1a99A1 LYS 354 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.59 1a99A1 LYS 354 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1a99A1 LYS 354 HE3 -0.02 0.05 -0.00 -0.04 2.99 2.97 1a99A1 ILE 355 H -0.11 0.17 -0.06 -0.55 8.25 7.70 1a99A1 ILE 355 HA -0.30 0.01 0.34 -0.75 4.18 3.48 1a99A1 ILE 355 HB -0.17 0.07 0.04 -0.04 1.89 1.79 1a99A1 ILE 355 HG12 -0.11 -0.10 0.11 -0.04 1.49 1.34 1a99A1 ILE 355 HG13 -0.09 0.05 0.08 -0.04 1.21 1.20 1a99A1 ILE 355 HG23 -0.59 0.02 -0.13 -0.04 0.93 0.19 1a99A1 ILE 355 HD13 -0.15 0.11 -0.17 -0.04 0.88 0.63 1a99A1 ASP 356 H -0.12 0.39 -0.38 -0.55 8.40 7.73 1a99A1 ASP 356 HA -0.13 -0.00 0.32 -0.75 4.63 4.07 1a99A1 ASP 356 HB2 -0.07 0.04 0.09 -0.04 2.71 2.73 1a99A1 ASP 356 HB3 -0.06 0.01 -0.09 -0.04 2.70 2.52 1a99A1 ARG 357 H -0.08 0.67 -0.04 -0.55 8.46 8.46 1a99A1 ARG 357 HA -0.03 -0.00 0.40 -0.75 4.34 3.95 1a99A1 ARG 357 HB2 -0.04 0.17 0.21 -0.04 1.90 2.19 1a99A1 ARG 357 HB3 -0.05 0.02 0.14 -0.04 1.80 1.87 1a99A1 ARG 357 HG2 -0.02 -0.03 -0.00 -0.04 1.67 1.57 1a99A1 ARG 357 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.65 1a99A1 ARG 357 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1a99A1 ARG 357 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 1a99A1 VAL 358 H -0.12 0.69 -0.06 -0.55 8.24 8.20 1a99A1 VAL 358 HA -0.06 0.02 0.37 -0.75 4.13 3.71 1a99A1 VAL 358 HB -0.24 0.02 0.17 -0.04 2.12 2.03 1a99A1 VAL 358 HG13 -0.09 0.00 -0.13 -0.04 0.97 0.72 1a99A1 VAL 358 HG23 -0.08 0.04 0.04 -0.04 0.95 0.91 1a99A1 ARG 359 H -0.27 0.66 -0.12 -0.55 8.46 8.17 1a99A1 ARG 359 HA -0.41 -0.02 0.37 -0.75 4.34 3.52 1a99A1 ARG 359 HB2 -0.56 -0.00 0.10 -0.04 1.90 1.40 1a99A1 ARG 359 HB3 -0.22 0.20 0.20 -0.04 1.80 1.93 1a99A1 ARG 359 HG2 -0.05 -0.06 -0.26 -0.04 1.67 1.26 1a99A1 ARG 359 HG3 -0.26 -0.01 -0.07 -0.04 1.67 1.28 1a99A1 ARG 359 HD2 -0.12 0.09 -0.03 -0.04 3.22 3.12 1a99A1 ARG 359 HD3 -0.01 -0.16 -0.13 -0.04 3.22 2.88 1a99A1 THR 360 H -0.04 0.65 -0.11 -0.55 8.28 8.23 1a99A1 THR 360 HA 0.16 -0.05 0.39 -0.75 4.39 4.13 1a99A1 THR 360 HB 0.03 0.10 0.06 -0.04 4.32 4.47 1a99A1 THR 360 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.20 1a99A1 ARG 361 H 0.02 0.63 -0.08 -0.55 8.46 8.49 1a99A1 ARG 361 HA 0.05 0.02 0.49 -0.75 4.34 4.15 1a99A1 ARG 361 HB2 0.01 0.10 0.14 -0.04 1.90 2.11 1a99A1 ARG 361 HB3 0.02 0.04 0.12 -0.04 1.80 1.94 1a99A1 ARG 361 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 1a99A1 ARG 361 HG3 0.02 -0.02 0.05 -0.04 1.67 1.67 1a99A1 ARG 361 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1a99A1 ARG 361 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.17 1a99A1 ALA 362 H 0.06 0.71 -0.02 -0.55 8.40 8.61 1a99A1 ALA 362 HA 0.12 0.02 0.37 -0.75 4.34 4.09 1a99A1 ALA 362 HB3 0.17 0.01 0.03 -0.04 1.41 1.57 1a99A1 TRP 363 H 0.44 0.48 -0.28 -0.55 7.97 8.06 1a99A1 TRP 363 HA 0.15 0.02 0.41 -0.75 4.62 4.45 1a99A1 TRP 363 HB2 0.44 0.03 0.10 -0.04 3.23 3.77 1a99A1 TRP 363 HB3 0.13 0.11 0.12 -0.04 3.23 3.54 1a99A1 TRP 363 HD1 0.03 0.04 -0.10 -0.04 7.22 7.15 1a99A1 TRP 363 HE1 0.01 -0.02 -0.10 -0.04 10.20 10.05 1a99A1 TRP 363 HE3 -0.31 0.04 -0.03 -0.04 7.59 7.25 1a99A1 TRP 363 HZ2 0.24 0.02 -0.00 -0.04 7.44 7.65 1a99A1 TRP 363 HZ3 -0.18 0.03 -0.08 -0.04 7.13 6.87 1a99A1 TRP 363 HH2 0.34 0.06 -0.06 -0.04 7.19 7.49 1a99A1 THR 364 H 0.16 0.47 -0.18 -0.55 8.28 8.18 1a99A1 THR 364 HA -0.14 -0.01 0.42 -0.75 4.39 3.91 1a99A1 THR 364 HB 0.01 0.09 0.10 -0.04 4.32 4.49 1a99A1 THR 364 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.17 1a99A1 LYS 365 H 0.00 0.38 -0.27 -0.55 8.42 7.98 1a99A1 LYS 365 HA -0.06 0.01 0.38 -0.75 4.32 3.89 1a99A1 LYS 365 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1a99A1 LYS 365 HB3 0.02 0.12 0.18 -0.04 1.79 2.07 1a99A1 LYS 365 HG2 -0.02 0.04 -0.15 -0.04 1.46 1.28 1a99A1 LYS 365 HG3 -0.02 -0.04 0.00 -0.04 1.46 1.36 1a99A1 LYS 365 HD2 0.00 0.00 -0.03 -0.04 1.69 1.63 1a99A1 LYS 365 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1a99A1 LYS 365 HE2 0.05 -0.01 0.04 -0.04 2.99 3.03 1a99A1 LYS 365 HE3 0.04 0.05 -0.01 -0.04 2.99 3.03 1a99A1 VAL 366 H -0.09 0.56 -0.01 -0.55 8.24 8.15 1a99A1 VAL 366 HA -0.16 0.02 0.26 -0.75 4.13 3.50 1a99A1 VAL 366 HB -0.49 0.03 0.13 -0.04 2.12 1.75 1a99A1 VAL 366 HG13 -0.38 -0.00 -0.24 -0.04 0.97 0.31 1a99A1 VAL 366 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 1a99A1 LYS 367 H -0.65 0.50 -0.23 -0.55 8.42 7.49 1a99A1 LYS 367 HA -1.04 0.04 0.39 -0.75 4.32 2.96 1a99A1 LYS 367 HB2 -0.62 0.07 0.15 -0.04 1.87 1.43 1a99A1 LYS 367 HB3 -0.50 -0.02 -0.05 -0.04 1.79 1.18 1a99A1 LYS 367 HG2 -1.74 -0.02 -0.00 -0.04 1.46 -0.34 1a99A1 LYS 367 HG3 -2.05 -0.02 -0.01 -0.04 1.46 -0.66 1a99A1 LYS 367 HD2 -0.36 -0.13 -0.04 -0.04 1.69 1.12 1a99A1 LYS 367 HD3 -0.56 0.01 -0.07 -0.04 1.68 1.02 1a99A1 LYS 367 HE2 -0.24 0.08 -0.02 -0.04 2.99 2.77 1a99A1 LYS 367 HE3 -0.16 -0.00 0.01 -0.04 2.99 2.80 1a99A1 SER 368 H -0.24 0.50 -0.04 -0.55 8.46 8.13 1a99A1 SER 368 HA -0.11 -0.05 0.36 -0.75 4.49 3.92 1a99A1 SER 368 HB2 -0.10 0.08 0.15 -0.04 3.95 4.03 1a99A1 SER 368 HB3 -0.07 -0.09 0.04 -0.04 3.93 3.77 1a99A1 GLY 369 H -0.13 0.37 -0.40 -0.55 8.43 7.71 1a99A1 GLY 369 HA2 -0.07 0.13 0.08 -0.51 4.01 3.65 1a99A1 GLY 369 HA3 -0.05 0.06 0.45 -0.51 4.01 3.96