============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 2 0.840 196.905 114.728 56.969 -99.200 -91.000 HIS 8 0.900 200.514 119.141 56.390 -99.200 -91.000 PHE 37 1.000 197.426 124.074 55.572 -99.200 -91.000 TYR 40 0.840 193.395 128.487 61.817 -99.200 -91.000 PHE 42 1.000 202.975 132.071 62.815 -99.200 -91.000 HIS 44 0.900 199.398 134.097 70.047 -99.200 -91.000 HIS 56 0.900 181.049 130.857 51.093 -99.200 -91.000 PHE 57 1.000 171.009 133.180 50.150 -99.200 -91.000 HIS 58 0.900 175.419 140.185 49.247 -99.200 -91.000 TYR 59 0.840 180.378 135.460 44.801 -99.200 -91.000 TYR 71 0.840 181.638 137.169 36.691 -99.200 -91.000 TRP 80 1.040 179.370 126.451 30.972 -99.200 -91.000 TRP6 80 1.020 179.540 124.341 32.050 -99.200 -91.000 TYR 83 0.840 176.062 122.940 37.023 -99.200 -91.000 TRP 84 1.040 179.869 127.121 36.675 -99.200 -91.000 TRP6 84 1.020 180.848 128.846 35.377 -99.200 -91.000 HIS 87 0.900 175.729 121.514 42.111 -99.200 -91.000 PHE 107 1.000 169.855 133.757 30.231 -99.200 -91.000 PHE 118 1.000 168.898 124.606 26.362 -99.200 -91.000 TYR 125 0.840 175.580 130.866 14.823 -99.200 -91.000 HIS 127 0.900 180.503 125.078 22.956 -99.200 -91.000 TYR 132 0.840 177.308 119.205 32.264 -99.200 -91.000 TYR 147 0.840 161.737 117.891 35.190 -99.200 -91.000 TYR 158 0.840 173.810 121.077 19.021 -99.200 -91.000 TYR 160 0.840 171.576 110.456 15.830 -99.200 -91.000 PHE 169 1.000 178.447 112.543 20.438 -99.200 -91.000 HIS 172 0.900 181.440 125.488 17.971 -99.200 -91.000 TYR 183 0.840 180.055 115.124 32.235 -99.200 -91.000 PHE 200 1.000 175.833 109.140 23.700 -99.200 -91.000 TRP 206 1.040 187.640 109.804 20.050 -99.200 -91.000 TRP6 206 1.020 187.570 111.493 21.704 -99.200 -91.000 TRP 213 1.040 202.502 108.883 29.071 -99.200 -91.000 TRP6 213 1.020 203.681 109.721 30.948 -99.200 -91.000 HIS 226 0.900 193.579 119.408 33.375 -99.200 -91.000 TYR 229 0.840 190.491 118.193 28.508 -99.200 -91.000 PHE 231 1.000 183.099 114.514 36.595 -99.200 -91.000 TRP 254 1.040 196.911 110.843 36.324 -99.200 -91.000 TRP6 254 1.020 194.905 112.091 36.380 -99.200 -91.000 PHE 262 1.000 202.620 122.189 53.290 -99.200 -91.000 PHE 266 1.000 192.377 114.993 44.874 -99.200 -91.000 TYR 278 0.840 192.226 121.094 38.504 -99.200 -91.000 PHE 280 1.000 182.407 117.155 40.509 -99.200 -91.000 TRP 281 1.040 186.594 120.041 37.204 -99.200 -91.000 TRP6 281 1.020 184.553 119.530 36.125 -99.200 -91.000 HIS 290 0.900 183.852 102.643 47.073 -99.200 -91.000 HIS 294 0.900 179.524 97.631 45.192 -99.200 -91.000 HIS 305 0.900 186.583 107.021 56.125 -99.200 -91.000 TRP 306 1.040 183.878 109.452 48.767 -99.200 -91.000 TRP6 306 1.020 182.479 107.805 47.809 -99.200 -91.000 PHE 308 1.000 188.531 112.331 48.370 -99.200 -91.000 HIS 309 0.900 193.760 112.653 54.892 -99.200 -91.000 TYR 316 0.840 193.573 123.922 48.785 -99.200 -91.000 PHE 338 1.000 179.065 134.575 40.654 -99.200 -91.000 TYR 339 0.840 185.592 126.411 37.083 -99.200 -91.000 HIS 340 0.900 188.267 128.615 40.417 -99.200 -91.000 TYR 343 0.840 182.574 122.540 38.740 -99.200 -91.000 HIS 353 0.900 177.246 114.431 52.513 -99.200 -91.000 PHE 354 1.000 181.811 104.951 51.370 -99.200 -91.000 HIS 361 0.900 182.184 107.283 58.097 -99.200 -91.000 HIS 376 0.900 174.356 110.735 40.181 -99.200 -91.000 TYR 379 0.840 173.541 112.327 35.204 -99.200 -91.000 HIS 392 0.900 158.948 115.199 33.181 -99.200 -91.000 PHE 393 1.000 163.255 115.428 30.796 -99.200 -91.000 PHE 401 1.000 165.788 112.303 15.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o5mB1 LEU 23 HA -0.08 -0.09 0.22 -0.75 4.35 3.64 1o5mB1 LEU 23 HB2 -0.19 0.04 0.09 -0.04 1.64 1.53 1o5mB1 LEU 23 HB3 -0.22 -0.09 -0.03 -0.04 1.64 1.26 1o5mB1 LEU 23 HG -0.15 0.06 0.04 -0.04 1.64 1.54 1o5mB1 LEU 23 HD13 -0.25 0.01 -0.01 -0.04 0.93 0.64 1o5mB1 LEU 23 HD23 -0.10 -0.01 0.03 -0.04 0.89 0.78 1o5mB1 TYR 24 H 0.03 0.12 0.06 -0.55 8.29 7.94 1o5mB1 TYR 24 HA -0.15 0.08 0.36 -0.75 4.56 4.10 1o5mB1 TYR 24 HB2 -0.06 0.01 0.10 -0.04 3.06 3.07 1o5mB1 TYR 24 HB3 -0.22 -0.05 0.07 -0.04 2.98 2.73 1o5mB1 TYR 24 HD2 -0.20 -0.00 -0.06 -0.04 7.15 6.85 1o5mB1 TYR 24 HE2 -0.07 0.08 -0.01 -0.04 6.85 6.81 1o5mB1 SER 25 H -0.34 0.03 -0.23 -0.55 8.46 7.37 1o5mB1 SER 25 HA -1.53 0.14 0.32 -0.75 4.49 2.67 1o5mB1 SER 25 HB2 -0.97 -0.02 -0.03 -0.04 3.95 2.88 1o5mB1 SER 25 HB3 -2.26 0.07 -0.02 -0.04 3.93 1.68 1o5mB1 LEU 26 H -0.41 0.12 -0.32 -0.55 8.37 7.21 1o5mB1 LEU 26 HA -0.24 0.13 0.59 -0.75 4.35 4.08 1o5mB1 LEU 26 HB2 -0.23 0.06 0.08 -0.04 1.64 1.52 1o5mB1 LEU 26 HB3 -0.15 -0.03 0.08 -0.04 1.64 1.51 1o5mB1 LEU 26 HG -0.07 0.08 0.05 -0.04 1.64 1.67 1o5mB1 LEU 26 HD13 -0.33 -0.01 -0.16 -0.04 0.93 0.40 1o5mB1 LEU 26 HD23 -0.27 -0.02 0.05 -0.04 0.89 0.62 1o5mB1 ARG 27 H -0.30 0.26 -0.34 -0.55 8.46 7.53 1o5mB1 ARG 27 HA -0.09 0.09 0.42 -0.75 4.34 4.00 1o5mB1 ARG 27 HB2 -0.22 0.15 0.12 -0.04 1.90 1.91 1o5mB1 ARG 27 HB3 -0.09 -0.18 0.10 -0.04 1.80 1.59 1o5mB1 ARG 27 HG2 -0.07 -0.01 0.03 -0.04 1.67 1.57 1o5mB1 ARG 27 HG3 -0.13 0.19 -0.03 -0.04 1.67 1.66 1o5mB1 ARG 27 HD2 -0.10 -0.01 0.03 -0.04 3.22 3.10 1o5mB1 ARG 27 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.11 1o5mB1 PRO 28 HA 0.01 0.15 0.54 -0.51 4.44 4.63 1o5mB1 PRO 28 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 1o5mB1 PRO 28 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1o5mB1 PRO 28 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1o5mB1 PRO 28 HG3 -0.02 0.12 0.11 -0.04 2.03 2.20 1o5mB1 PRO 28 HD2 -0.03 0.04 0.24 -0.04 3.68 3.88 1o5mB1 PRO 28 HD3 -0.05 0.21 0.26 -0.04 3.65 4.03 1o5mB1 GLU 29 H -0.02 0.16 -0.06 -0.55 8.60 8.13 1o5mB1 GLU 29 HA -0.00 0.11 0.51 -0.75 4.29 4.15 1o5mB1 GLU 29 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 1o5mB1 GLU 29 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1o5mB1 GLU 29 HG2 -0.06 0.06 -0.12 -0.04 2.34 2.18 1o5mB1 GLU 29 HG3 -0.02 0.03 -0.03 -0.04 2.34 2.28 1o5mB1 HIS 30 H 0.02 0.26 -0.73 -0.55 8.41 7.41 1o5mB1 HIS 30 HA -0.13 0.04 0.37 -0.75 4.63 4.15 1o5mB1 HIS 30 HB2 -0.36 -0.02 0.06 -0.04 3.26 2.90 1o5mB1 HIS 30 HB3 -0.17 0.33 -0.00 -0.04 3.20 3.32 1o5mB1 HIS 30 HD2 -0.53 -0.08 0.04 -0.04 6.97 6.36 1o5mB1 HIS 30 HE1 -0.85 -0.03 0.02 -0.04 7.75 6.84 1o5mB1 ALA 31 H 0.05 0.37 -0.38 -0.55 8.40 7.90 1o5mB1 ALA 31 HA 0.18 0.06 0.42 -0.75 4.34 4.25 1o5mB1 ALA 31 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 1o5mB1 ARG 32 H -0.01 0.35 -0.55 -0.55 8.46 7.70 1o5mB1 ARG 32 HA -0.02 0.05 0.44 -0.75 4.34 4.06 1o5mB1 ARG 32 HB2 -0.01 0.38 0.14 -0.04 1.90 2.37 1o5mB1 ARG 32 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 1o5mB1 ARG 32 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.62 1o5mB1 ARG 32 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.58 1o5mB1 ARG 32 HD2 0.00 -0.05 0.02 -0.04 3.22 3.15 1o5mB1 ARG 32 HD3 -0.00 0.01 0.11 -0.04 3.22 3.30 1o5mB1 GLU 33 H -0.06 0.44 -0.49 -0.55 8.60 7.95 1o5mB1 GLU 33 HA -0.01 0.11 0.54 -0.75 4.29 4.17 1o5mB1 GLU 33 HB2 -0.15 0.18 -0.02 -0.04 2.09 2.05 1o5mB1 GLU 33 HB3 0.02 -0.20 -0.13 -0.04 1.99 1.64 1o5mB1 GLU 33 HG2 -0.09 -0.02 -0.04 -0.04 2.34 2.15 1o5mB1 GLU 33 HG3 -0.08 0.08 -0.02 -0.04 2.34 2.28 1o5mB1 ARG 34 H -0.08 0.30 -0.50 -0.55 8.46 7.64 1o5mB1 ARG 34 HA -0.45 -0.09 0.38 -0.75 4.34 3.42 1o5mB1 ARG 34 HB2 -0.15 0.10 0.06 -0.04 1.90 1.86 1o5mB1 ARG 34 HB3 -0.26 -0.07 0.04 -0.04 1.80 1.47 1o5mB1 ARG 34 HG2 -0.28 0.08 0.05 -0.04 1.67 1.48 1o5mB1 ARG 34 HG3 -0.22 -0.00 0.06 -0.04 1.67 1.47 1o5mB1 ARG 34 HD2 -1.71 -0.09 -0.00 -0.04 3.22 1.38 1o5mB1 ARG 34 HD3 -1.32 0.04 -0.02 -0.04 3.22 1.88 1o5mB1 LEU 35 H -0.19 -0.01 0.13 -0.55 8.37 7.76 1o5mB1 LEU 35 HA -0.05 0.07 0.36 -0.75 4.35 3.97 1o5mB1 LEU 35 HB2 -0.07 -0.01 0.09 -0.04 1.64 1.62 1o5mB1 LEU 35 HB3 -0.09 -0.03 0.08 -0.04 1.64 1.56 1o5mB1 LEU 35 HG -0.04 -0.06 -0.45 -0.04 1.64 1.05 1o5mB1 LEU 35 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1o5mB1 LEU 35 HD23 -0.03 -0.04 0.01 -0.04 0.89 0.79 1o5mB1 GLN 36 H -0.03 0.21 0.10 -0.55 8.47 8.20 1o5mB1 GLN 36 HA -0.03 0.14 0.85 -0.75 4.36 4.56 1o5mB1 GLN 36 HB2 -0.02 0.01 0.22 -0.04 2.15 2.31 1o5mB1 GLN 36 HB3 -0.02 -0.08 0.10 -0.04 2.02 1.99 1o5mB1 GLN 36 HG2 -0.03 -0.01 0.01 -0.04 2.40 2.34 1o5mB1 GLN 36 HG3 -0.03 0.24 -0.22 -0.04 2.39 2.33 1o5mB1 GLN 36 HE21 -0.01 0.00 0.01 -0.04 6.97 6.94 1o5mB1 GLN 36 HE22 -0.01 -0.08 0.02 -0.04 7.69 7.58 1o5mB1 ASP 37 H -0.02 0.21 0.01 -0.55 8.40 8.05 1o5mB1 ASP 37 HA -0.01 0.24 0.73 -0.75 4.63 4.84 1o5mB1 ASP 37 HB2 -0.01 0.11 0.11 -0.04 2.71 2.88 1o5mB1 ASP 37 HB3 -0.02 0.02 0.01 -0.04 2.70 2.67 1o5mB1 ASP 38 H -0.01 0.11 -0.32 -0.55 8.40 7.63 1o5mB1 ASP 38 HA -0.01 0.05 0.23 -0.75 4.63 4.15 1o5mB1 ASP 38 HB2 -0.00 0.15 -0.02 -0.04 2.71 2.79 1o5mB1 ASP 38 HB3 -0.00 0.02 0.13 -0.04 2.70 2.80 1o5mB1 SER 39 H -0.01 -0.06 -0.55 -0.55 8.46 7.29 1o5mB1 SER 39 HA -0.01 -0.04 0.18 -0.75 4.49 3.87 1o5mB1 SER 39 HB2 -0.00 0.24 -0.07 -0.04 3.95 4.07 1o5mB1 SER 39 HB3 -0.01 -0.01 0.23 -0.04 3.93 4.11 1o5mB1 VAL 40 H -0.01 0.51 -0.33 -0.55 8.24 7.87 1o5mB1 VAL 40 HA -0.00 0.14 0.79 -0.75 4.13 4.30 1o5mB1 VAL 40 HB -0.00 0.05 0.14 -0.04 2.12 2.27 1o5mB1 VAL 40 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.83 1o5mB1 VAL 40 HG23 -0.00 0.05 -0.17 -0.04 0.95 0.80 1o5mB1 GLU 41 H -0.00 0.19 -0.01 -0.55 8.60 8.23 1o5mB1 GLU 41 HA -0.00 0.06 0.78 -0.75 4.29 4.37 1o5mB1 GLU 41 HB2 -0.00 0.03 0.04 -0.04 2.09 2.12 1o5mB1 GLU 41 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.95 1o5mB1 GLU 41 HG2 -0.01 -0.03 -0.10 -0.04 2.34 2.17 1o5mB1 GLU 41 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.23 1o5mB1 THR 42 H 0.00 0.10 0.27 -0.55 8.28 8.10 1o5mB1 THR 42 HA 0.00 0.25 0.63 -0.75 4.39 4.52 1o5mB1 THR 42 HB 0.01 -0.05 0.20 -0.04 4.32 4.44 1o5mB1 THR 42 HG23 0.01 0.06 -0.21 -0.04 1.22 1.03 1o5mB1 VAL 43 H 0.01 0.25 0.16 -0.55 8.24 8.11 1o5mB1 VAL 43 HA 0.01 0.10 0.41 -0.75 4.13 3.90 1o5mB1 VAL 43 HB 0.02 0.00 0.14 -0.04 2.12 2.24 1o5mB1 VAL 43 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 1o5mB1 VAL 43 HG23 0.01 0.02 0.08 -0.04 0.95 1.03 1o5mB1 THR 44 H 0.01 0.08 -0.19 -0.55 8.28 7.63 1o5mB1 THR 44 HA 0.02 0.13 0.39 -0.75 4.39 4.17 1o5mB1 THR 44 HB 0.01 -0.06 0.12 -0.04 4.32 4.35 1o5mB1 THR 44 HG23 0.02 0.06 -0.04 -0.04 1.22 1.22 1o5mB1 SER 45 H 0.00 0.07 -0.06 -0.55 8.46 7.93 1o5mB1 SER 45 HA -0.01 0.09 0.43 -0.75 4.49 4.24 1o5mB1 SER 45 HB2 -0.01 0.01 0.11 -0.04 3.95 4.01 1o5mB1 SER 45 HB3 -0.00 0.09 0.16 -0.04 3.93 4.14 1o5mB1 ILE 46 H -0.00 0.47 -0.17 -0.55 8.25 7.99 1o5mB1 ILE 46 HA -0.01 0.05 0.39 -0.75 4.18 3.85 1o5mB1 ILE 46 HB 0.00 0.10 0.13 -0.04 1.89 2.08 1o5mB1 ILE 46 HG12 -0.01 -0.00 -0.01 -0.04 1.49 1.43 1o5mB1 ILE 46 HG13 -0.00 -0.05 0.06 -0.04 1.21 1.18 1o5mB1 ILE 46 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.76 1o5mB1 ILE 46 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.67 1o5mB1 GLU 47 H 0.00 0.51 -0.07 -0.55 8.60 8.50 1o5mB1 GLU 47 HA 0.00 0.08 0.56 -0.75 4.29 4.17 1o5mB1 GLU 47 HB2 0.01 0.10 0.13 -0.04 2.09 2.29 1o5mB1 GLU 47 HB3 0.01 -0.05 0.03 -0.04 1.99 1.95 1o5mB1 GLU 47 HG2 0.01 0.20 0.14 -0.04 2.34 2.64 1o5mB1 GLU 47 HG3 0.02 -0.04 0.03 -0.04 2.34 2.30 1o5mB1 GLN 48 H -0.00 0.46 -0.12 -0.55 8.47 8.26 1o5mB1 GLN 48 HA 0.00 0.03 0.51 -0.75 4.36 4.14 1o5mB1 GLN 48 HB2 -0.00 0.10 0.10 -0.04 2.15 2.31 1o5mB1 GLN 48 HB3 -0.02 0.07 0.18 -0.04 2.02 2.21 1o5mB1 GLN 48 HG2 -0.02 0.02 0.01 -0.04 2.40 2.37 1o5mB1 GLN 48 HG3 -0.03 -0.04 -0.11 -0.04 2.39 2.17 1o5mB1 GLN 48 HE21 0.02 -0.05 0.05 -0.04 6.97 6.95 1o5mB1 GLN 48 HE22 0.01 -0.00 0.02 -0.04 7.69 7.68 1o5mB1 ALA 49 H -0.02 0.53 -0.13 -0.55 8.40 8.23 1o5mB1 ALA 49 HA -0.07 -0.03 0.35 -0.75 4.34 3.83 1o5mB1 ALA 49 HB3 -0.04 0.04 0.11 -0.04 1.41 1.49 1o5mB1 LYS 50 H -0.01 0.35 -0.32 -0.55 8.42 7.89 1o5mB1 LYS 50 HA -0.01 0.04 0.43 -0.75 4.32 4.02 1o5mB1 LYS 50 HB2 -0.00 0.12 0.16 -0.04 1.87 2.11 1o5mB1 LYS 50 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.75 1o5mB1 LYS 50 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 1o5mB1 LYS 50 HG3 -0.01 0.44 0.19 -0.04 1.46 2.04 1o5mB1 LYS 50 HD2 0.00 -0.03 0.03 -0.04 1.69 1.66 1o5mB1 LYS 50 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1o5mB1 LYS 50 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1o5mB1 LYS 50 HE3 -0.00 -0.01 -0.12 -0.04 2.99 2.82 1o5mB1 VAL 51 H -0.00 0.38 -0.29 -0.55 8.24 7.78 1o5mB1 VAL 51 HA 0.02 0.06 0.49 -0.75 4.13 3.95 1o5mB1 VAL 51 HB 0.02 0.14 0.28 -0.04 2.12 2.52 1o5mB1 VAL 51 HG13 0.06 -0.04 -0.07 -0.04 0.97 0.88 1o5mB1 VAL 51 HG23 0.03 0.02 0.07 -0.04 0.95 1.03 1o5mB1 GLU 52 H -0.02 0.64 0.07 -0.55 8.60 8.74 1o5mB1 GLU 52 HA 0.12 -0.02 0.36 -0.75 4.29 4.00 1o5mB1 GLU 52 HB2 -0.16 0.06 0.17 -0.04 2.09 2.12 1o5mB1 GLU 52 HB3 -0.51 0.02 0.06 -0.04 1.99 1.52 1o5mB1 GLU 52 HG2 0.03 -0.06 0.05 -0.04 2.34 2.32 1o5mB1 GLU 52 HG3 -0.04 0.11 0.05 -0.04 2.34 2.43 1o5mB1 GLU 53 H -0.04 0.59 -0.28 -0.55 8.60 8.32 1o5mB1 GLU 53 HA -0.02 -0.00 0.32 -0.75 4.29 3.83 1o5mB1 GLU 53 HB2 -0.03 0.05 0.15 -0.04 2.09 2.21 1o5mB1 GLU 53 HB3 -0.02 0.15 0.21 -0.04 1.99 2.29 1o5mB1 GLU 53 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1o5mB1 GLU 53 HG3 0.00 -0.01 -0.16 -0.04 2.34 2.13 1o5mB1 LYS 54 H -0.00 0.52 -0.07 -0.55 8.42 8.32 1o5mB1 LYS 54 HA -0.01 0.00 0.41 -0.75 4.32 3.97 1o5mB1 LYS 54 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 1o5mB1 LYS 54 HB3 -0.00 0.07 0.19 -0.04 1.79 2.00 1o5mB1 LYS 54 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.31 1o5mB1 LYS 54 HG3 -0.02 -0.06 0.09 -0.04 1.46 1.43 1o5mB1 LYS 54 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1o5mB1 LYS 54 HD3 -0.01 0.10 -0.01 -0.04 1.68 1.71 1o5mB1 LYS 54 HE2 -0.03 -0.07 -0.31 -0.04 2.99 2.54 1o5mB1 LYS 54 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1o5mB1 ILE 55 H 0.02 0.55 -0.20 -0.55 8.25 8.07 1o5mB1 ILE 55 HA -0.20 0.04 0.50 -0.75 4.18 3.77 1o5mB1 ILE 55 HB 0.15 0.07 0.13 -0.04 1.89 2.19 1o5mB1 ILE 55 HG12 0.05 0.36 0.02 -0.04 1.49 1.89 1o5mB1 ILE 55 HG13 0.13 -0.15 -0.03 -0.04 1.21 1.12 1o5mB1 ILE 55 HG23 -0.66 -0.02 -0.02 -0.04 0.93 0.18 1o5mB1 ILE 55 HD13 0.06 -0.01 0.01 -0.04 0.88 0.89 1o5mB1 GLN 56 H 0.09 0.64 -0.05 -0.55 8.47 8.61 1o5mB1 GLN 56 HA 0.22 0.02 0.36 -0.75 4.36 4.20 1o5mB1 GLN 56 HB2 0.26 0.02 0.11 -0.04 2.15 2.51 1o5mB1 GLN 56 HB3 0.10 0.14 0.17 -0.04 2.02 2.39 1o5mB1 GLN 56 HG2 0.14 -0.02 -0.01 -0.04 2.40 2.47 1o5mB1 GLN 56 HG3 0.16 -0.03 -0.14 -0.04 2.39 2.35 1o5mB1 GLN 56 HE21 0.30 0.09 -0.01 -0.04 6.97 7.31 1o5mB1 GLN 56 HE22 0.22 -0.14 0.14 -0.04 7.69 7.88 1o5mB1 GLU 57 H 0.02 0.41 -0.25 -0.55 8.60 8.24 1o5mB1 GLU 57 HA 0.12 0.01 0.34 -0.75 4.29 3.99 1o5mB1 GLU 57 HB2 0.01 0.16 0.11 -0.04 2.09 2.32 1o5mB1 GLU 57 HB3 0.05 -0.04 0.03 -0.04 1.99 1.98 1o5mB1 GLU 57 HG2 0.08 -0.05 0.01 -0.04 2.34 2.34 1o5mB1 GLU 57 HG3 0.04 0.25 0.08 -0.04 2.34 2.67 1o5mB1 VAL 58 H -0.08 0.30 -0.39 -0.55 8.24 7.52 1o5mB1 VAL 58 HA -0.08 0.03 0.44 -0.75 4.13 3.77 1o5mB1 VAL 58 HB -0.25 0.14 0.19 -0.04 2.12 2.16 1o5mB1 VAL 58 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 1o5mB1 VAL 58 HG23 -0.10 0.06 0.11 -0.04 0.95 0.98 1o5mB1 PHE 59 H -0.06 0.56 0.00 -0.55 8.34 8.29 1o5mB1 PHE 59 HA 0.07 -0.02 0.34 -0.75 4.62 4.26 1o5mB1 PHE 59 HB2 0.04 0.07 0.14 -0.04 3.15 3.36 1o5mB1 PHE 59 HB3 -0.02 0.00 -0.06 -0.04 3.06 2.94 1o5mB1 PHE 59 HD2 -0.06 -0.01 -0.09 -0.04 7.28 7.08 1o5mB1 PHE 59 HE2 -0.23 0.05 -0.09 -0.04 7.38 7.07 1o5mB1 PHE 59 HZ -0.02 0.14 0.01 -0.04 7.32 7.41 1o5mB1 SER 60 H 0.07 0.59 -0.22 -0.55 8.46 8.36 1o5mB1 SER 60 HA -0.15 0.04 0.55 -0.75 4.49 4.17 1o5mB1 SER 60 HB2 -0.16 0.11 0.03 -0.04 3.95 3.89 1o5mB1 SER 60 HB3 -1.00 -0.11 0.10 -0.04 3.93 2.89 1o5mB1 SER 61 H -0.13 0.47 -0.45 -0.55 8.46 7.80 1o5mB1 SER 61 HA -0.07 -0.00 0.37 -0.75 4.49 4.04 1o5mB1 SER 61 HB2 -0.23 -0.09 0.04 -0.04 3.95 3.63 1o5mB1 SER 61 HB3 -0.15 0.10 0.19 -0.04 3.93 4.03 1o5mB1 TYR 62 H -0.26 0.25 -0.30 -0.55 8.29 7.43 1o5mB1 TYR 62 HA -0.06 0.04 0.35 -0.75 4.56 4.15 1o5mB1 TYR 62 HB2 -0.09 -0.01 0.13 -0.04 3.06 3.05 1o5mB1 TYR 62 HB3 -0.05 0.12 0.00 -0.04 2.98 3.01 1o5mB1 TYR 62 HD2 -0.04 0.19 -0.00 -0.04 7.15 7.25 1o5mB1 TYR 62 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1o5mB1 LYS 63 H -0.07 0.15 -0.08 -0.55 8.42 7.86 1o5mB1 LYS 63 HA -0.03 0.02 0.38 -0.75 4.32 3.94 1o5mB1 LYS 63 HB2 -0.13 -0.01 0.15 -0.04 1.87 1.84 1o5mB1 LYS 63 HB3 -0.49 0.19 0.23 -0.04 1.79 1.68 1o5mB1 LYS 63 HG2 -0.07 0.03 -0.28 -0.04 1.46 1.10 1o5mB1 LYS 63 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 1o5mB1 LYS 63 HD2 -0.18 0.01 0.04 -0.04 1.69 1.53 1o5mB1 LYS 63 HD3 -0.61 0.02 0.02 -0.04 1.68 1.07 1o5mB1 LYS 63 HE2 0.23 -0.02 -0.01 -0.04 2.99 3.14 1o5mB1 LYS 63 HE3 0.09 -0.02 -0.01 -0.04 2.99 3.01 1o5mB1 PHE 64 H -0.42 0.49 -0.14 -0.55 8.34 7.72 1o5mB1 PHE 64 HA -0.21 0.02 0.41 -0.75 4.62 4.08 1o5mB1 PHE 64 HB2 -0.09 0.10 0.04 -0.04 3.15 3.15 1o5mB1 PHE 64 HB3 -0.09 -0.06 0.06 -0.04 3.06 2.94 1o5mB1 PHE 64 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.13 1o5mB1 PHE 64 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.28 1o5mB1 PHE 64 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.24 1o5mB1 ASN 65 H -0.12 0.41 -0.32 -0.55 8.53 7.95 1o5mB1 ASN 65 HA -0.10 0.13 0.90 -0.75 4.76 4.94 1o5mB1 ASN 65 HB2 -0.04 0.06 0.05 -0.04 2.88 2.90 1o5mB1 ASN 65 HB3 -0.01 -0.08 0.11 -0.04 2.79 2.76 1o5mB1 ASN 65 HD21 -0.03 -0.08 -0.01 -0.04 7.03 6.86 1o5mB1 ASN 65 HD22 -0.06 -0.04 -0.03 -0.04 7.74 7.56 1o5mB1 HIS 66 H -0.35 0.33 -0.18 -0.55 8.41 7.67 1o5mB1 HIS 66 HA 0.05 0.04 0.36 -0.75 4.63 4.32 1o5mB1 HIS 66 HB2 0.04 0.04 0.04 -0.04 3.26 3.34 1o5mB1 HIS 66 HB3 0.03 -0.08 0.11 -0.04 3.20 3.22 1o5mB1 HIS 66 HD2 0.06 -0.03 0.07 -0.04 6.97 7.02 1o5mB1 HIS 66 HE1 0.05 -0.05 -0.00 -0.04 7.75 7.70 1o5mB1 LEU 67 H 0.08 0.35 0.03 -0.55 8.37 8.28 1o5mB1 LEU 67 HA 0.07 0.13 0.76 -0.75 4.35 4.56 1o5mB1 LEU 67 HB2 0.11 -0.03 -0.18 -0.04 1.64 1.50 1o5mB1 LEU 67 HB3 0.06 -0.05 0.06 -0.04 1.64 1.68 1o5mB1 LEU 67 HG 0.05 0.05 -0.41 -0.04 1.64 1.29 1o5mB1 LEU 67 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 1o5mB1 LEU 67 HD23 0.05 0.05 -0.09 -0.04 0.89 0.87 1o5mB1 VAL 68 H 0.04 0.11 0.08 -0.55 8.24 7.91 1o5mB1 VAL 68 HA -0.01 0.16 0.63 -0.75 4.13 4.16 1o5mB1 VAL 68 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 1o5mB1 VAL 68 HG13 -0.05 0.05 -0.03 -0.04 0.97 0.90 1o5mB1 VAL 68 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.90 1o5mB1 PRO 69 HA -0.44 0.03 0.43 -0.51 4.44 3.96 1o5mB1 PRO 69 HB2 -0.39 -0.02 0.11 -0.04 2.28 1.94 1o5mB1 PRO 69 HB3 -1.16 0.03 0.07 -0.04 2.02 0.92 1o5mB1 PRO 69 HG2 -0.35 0.04 0.10 -0.04 2.03 1.78 1o5mB1 PRO 69 HG3 -0.64 0.03 0.10 -0.04 2.03 1.47 1o5mB1 PRO 69 HD2 -0.15 0.06 0.22 -0.04 3.68 3.77 1o5mB1 PRO 69 HD3 -0.08 0.26 0.26 -0.04 3.65 4.04 1o5mB1 ARG 70 H 0.03 0.21 0.09 -0.55 8.46 8.23 1o5mB1 ARG 70 HA -0.05 0.14 0.78 -0.75 4.34 4.46 1o5mB1 ARG 70 HB2 0.03 0.08 0.11 -0.04 1.90 2.09 1o5mB1 ARG 70 HB3 0.02 -0.05 0.12 -0.04 1.80 1.84 1o5mB1 ARG 70 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1o5mB1 ARG 70 HG3 -0.01 0.07 -0.08 -0.04 1.67 1.61 1o5mB1 ARG 70 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.14 1o5mB1 ARG 70 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 1o5mB1 LEU 71 H -0.06 0.17 -0.05 -0.55 8.37 7.89 1o5mB1 LEU 71 HA 0.02 0.15 0.56 -0.75 4.35 4.32 1o5mB1 LEU 71 HB2 -0.05 -0.07 0.14 -0.04 1.64 1.63 1o5mB1 LEU 71 HB3 -0.01 0.06 -0.05 -0.04 1.64 1.60 1o5mB1 LEU 71 HG 0.01 0.05 -0.10 -0.04 1.64 1.56 1o5mB1 LEU 71 HD13 -0.06 0.02 -0.15 -0.04 0.93 0.70 1o5mB1 LEU 71 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.73 1o5mB1 VAL 72 H 0.03 0.35 0.24 -0.55 8.24 8.30 1o5mB1 VAL 72 HA 0.01 0.12 0.99 -0.75 4.13 4.50 1o5mB1 VAL 72 HB 0.01 0.03 0.02 -0.04 2.12 2.14 1o5mB1 VAL 72 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 1o5mB1 VAL 72 HG23 0.00 0.03 -0.28 -0.04 0.95 0.66 1o5mB1 LEU 73 H 0.02 0.20 0.09 -0.55 8.37 8.14 1o5mB1 LEU 73 HA 0.08 0.12 0.61 -0.75 4.35 4.40 1o5mB1 LEU 73 HB2 0.06 0.06 0.05 -0.04 1.64 1.77 1o5mB1 LEU 73 HB3 0.04 0.05 0.18 -0.04 1.64 1.88 1o5mB1 LEU 73 HG 0.15 -0.15 -0.31 -0.04 1.64 1.30 1o5mB1 LEU 73 HD13 0.18 -0.01 -0.07 -0.04 0.93 0.99 1o5mB1 LEU 73 HD23 0.07 0.05 -0.02 -0.04 0.89 0.95 1o5mB1 GLN 74 H -0.02 0.27 0.12 -0.55 8.47 8.29 1o5mB1 GLN 74 HA -0.12 0.09 0.45 -0.75 4.36 4.03 1o5mB1 GLN 74 HB2 -0.52 0.02 0.20 -0.04 2.15 1.80 1o5mB1 GLN 74 HB3 -0.24 -0.08 0.16 -0.04 2.02 1.82 1o5mB1 GLN 74 HG2 -0.05 0.14 0.09 -0.04 2.40 2.54 1o5mB1 GLN 74 HG3 -0.08 0.06 0.04 -0.04 2.39 2.38 1o5mB1 GLN 74 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1o5mB1 GLN 74 HE22 -0.01 0.12 0.01 -0.04 7.69 7.77 1o5mB1 ARG 75 H -0.04 0.72 0.20 -0.55 8.46 8.79 1o5mB1 ARG 75 HA 0.10 0.04 0.21 -0.75 4.34 3.93 1o5mB1 ARG 75 HB2 0.00 -0.06 0.15 -0.04 1.90 1.94 1o5mB1 ARG 75 HB3 0.03 0.05 -0.05 -0.04 1.80 1.79 1o5mB1 ARG 75 HG2 0.07 -0.01 0.03 -0.04 1.67 1.73 1o5mB1 ARG 75 HG3 0.04 0.11 0.08 -0.04 1.67 1.86 1o5mB1 ARG 75 HD2 0.01 -0.09 0.06 -0.04 3.22 3.16 1o5mB1 ARG 75 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1o5mB1 GLU 76 H -0.02 0.14 -0.08 -0.55 8.60 8.10 1o5mB1 GLU 76 HA 0.13 0.12 0.56 -0.75 4.29 4.34 1o5mB1 GLU 76 HB2 0.01 0.01 0.05 -0.04 2.09 2.11 1o5mB1 GLU 76 HB3 0.05 0.03 0.07 -0.04 1.99 2.10 1o5mB1 GLU 76 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 1o5mB1 GLU 76 HG3 -0.01 0.04 0.03 -0.04 2.34 2.35 1o5mB1 LYS 77 H -0.09 0.14 -0.26 -0.55 8.42 7.66 1o5mB1 LYS 77 HA 0.06 0.09 0.41 -0.75 4.32 4.12 1o5mB1 LYS 77 HB2 -0.24 0.06 0.17 -0.04 1.87 1.83 1o5mB1 LYS 77 HB3 -0.08 -0.01 -0.07 -0.04 1.79 1.59 1o5mB1 LYS 77 HG2 -0.05 -0.12 0.01 -0.04 1.46 1.26 1o5mB1 LYS 77 HG3 -0.06 0.26 0.07 -0.04 1.46 1.69 1o5mB1 LYS 77 HD2 0.01 0.11 -0.15 -0.04 1.69 1.63 1o5mB1 LYS 77 HD3 0.03 -0.08 -0.01 -0.04 1.68 1.57 1o5mB1 LYS 77 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1o5mB1 LYS 77 HE3 -0.02 0.08 -0.00 -0.04 2.99 3.01 1o5mB1 HIS 78 H -0.18 0.61 -0.02 -0.55 8.41 8.27 1o5mB1 HIS 78 HA 0.14 -0.18 0.44 -0.75 4.63 4.27 1o5mB1 HIS 78 HB2 0.11 0.18 0.07 -0.04 3.26 3.58 1o5mB1 HIS 78 HB3 0.11 -0.04 0.02 -0.04 3.20 3.24 1o5mB1 HIS 78 HD2 0.03 0.04 -0.29 -0.04 6.97 6.70 1o5mB1 HIS 78 HE1 -0.04 0.16 -0.03 -0.04 7.75 7.80 1o5mB1 PHE 79 H 0.30 0.53 -0.26 -0.55 8.34 8.36 1o5mB1 PHE 79 HA 0.10 0.00 0.38 -0.75 4.62 4.34 1o5mB1 PHE 79 HB2 0.06 0.10 0.12 -0.04 3.15 3.39 1o5mB1 PHE 79 HB3 0.07 0.07 0.19 -0.04 3.06 3.34 1o5mB1 PHE 79 HD2 0.05 0.03 -0.04 -0.04 7.28 7.27 1o5mB1 PHE 79 HE2 0.02 0.02 -0.03 -0.04 7.38 7.36 1o5mB1 PHE 79 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1o5mB1 HIS 80 H 0.26 0.50 -0.09 -0.55 8.41 8.53 1o5mB1 HIS 80 HA -0.16 0.02 0.45 -0.75 4.63 4.18 1o5mB1 HIS 80 HB2 0.08 -0.00 0.11 -0.04 3.26 3.41 1o5mB1 HIS 80 HB3 0.08 0.13 0.13 -0.04 3.20 3.50 1o5mB1 HIS 80 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1o5mB1 HIS 80 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.70 1o5mB1 TYR 81 H 0.21 0.41 -0.18 -0.55 8.29 8.18 1o5mB1 TYR 81 HA -0.15 0.03 0.49 -0.75 4.56 4.17 1o5mB1 TYR 81 HB2 0.05 0.15 0.08 -0.04 3.06 3.30 1o5mB1 TYR 81 HB3 0.06 0.14 0.16 -0.04 2.98 3.30 1o5mB1 TYR 81 HD2 0.01 0.02 -0.03 -0.04 7.15 7.12 1o5mB1 TYR 81 HE2 -0.24 -0.06 -0.11 -0.04 6.85 6.40 1o5mB1 LEU 82 H 0.03 0.56 -0.11 -0.55 8.37 8.30 1o5mB1 LEU 82 HA -0.16 -0.04 0.34 -0.75 4.35 3.74 1o5mB1 LEU 82 HB2 -0.11 0.11 0.19 -0.04 1.64 1.78 1o5mB1 LEU 82 HB3 -0.09 -0.01 -0.01 -0.04 1.64 1.48 1o5mB1 LEU 82 HG 0.18 0.12 0.10 -0.04 1.64 1.99 1o5mB1 LEU 82 HD13 0.09 -0.02 -0.20 -0.04 0.93 0.76 1o5mB1 LEU 82 HD23 0.10 -0.03 0.00 -0.04 0.89 0.92 1o5mB1 LYS 83 H -0.50 0.76 0.09 -0.55 8.42 8.21 1o5mB1 LYS 83 HA -0.27 0.01 0.34 -0.75 4.32 3.64 1o5mB1 LYS 83 HB2 -0.29 -0.05 0.09 -0.04 1.87 1.58 1o5mB1 LYS 83 HB3 -1.02 0.05 0.14 -0.04 1.79 0.92 1o5mB1 LYS 83 HG2 -0.60 -0.05 -0.02 -0.04 1.46 0.76 1o5mB1 LYS 83 HG3 -0.39 0.09 0.13 -0.04 1.46 1.25 1o5mB1 LYS 83 HD2 -0.14 -0.00 -0.44 -0.04 1.69 1.07 1o5mB1 LYS 83 HD3 -0.05 -0.05 -0.06 -0.04 1.68 1.48 1o5mB1 LYS 83 HE2 0.15 -0.04 -0.00 -0.04 2.99 3.06 1o5mB1 LYS 83 HE3 -0.04 0.09 -0.02 -0.04 2.99 2.98 1o5mB1 ARG 84 H -0.30 0.33 -0.59 -0.55 8.46 7.35 1o5mB1 ARG 84 HA -0.17 0.02 0.58 -0.75 4.34 4.02 1o5mB1 ARG 84 HB2 -0.43 0.19 0.17 -0.04 1.90 1.79 1o5mB1 ARG 84 HB3 -0.26 0.08 0.18 -0.04 1.80 1.76 1o5mB1 ARG 84 HG2 -0.10 -0.05 -0.03 -0.04 1.67 1.45 1o5mB1 ARG 84 HG3 -0.10 -0.06 0.07 -0.04 1.67 1.53 1o5mB1 ARG 84 HD2 -0.05 -0.00 0.02 -0.04 3.22 3.14 1o5mB1 ARG 84 HD3 -0.14 0.01 0.00 -0.04 3.22 3.05 1o5mB1 GLY 85 H -0.26 0.64 0.12 -0.55 8.43 8.39 1o5mB1 GLY 85 HA2 -0.27 0.17 0.51 -0.51 4.01 3.90 1o5mB1 GLY 85 HA3 -0.69 -0.06 0.35 -0.51 4.01 3.10 1o5mB1 LEU 86 H -0.31 0.43 -0.40 -0.55 8.37 7.53 1o5mB1 LEU 86 HA -0.30 -0.02 0.31 -0.75 4.35 3.59 1o5mB1 LEU 86 HB2 -0.22 0.00 0.01 -0.04 1.64 1.39 1o5mB1 LEU 86 HB3 -0.19 0.18 -0.01 -0.04 1.64 1.58 1o5mB1 LEU 86 HG -0.13 -0.00 -0.09 -0.04 1.64 1.37 1o5mB1 LEU 86 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.76 1o5mB1 LEU 86 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 1o5mB1 ARG 87 H -0.20 0.36 -0.44 -0.55 8.46 7.63 1o5mB1 ARG 87 HA -0.15 0.13 0.90 -0.75 4.34 4.46 1o5mB1 ARG 87 HB2 -0.11 0.10 0.16 -0.04 1.90 2.01 1o5mB1 ARG 87 HB3 -0.09 -0.08 -0.03 -0.04 1.80 1.56 1o5mB1 ARG 87 HG2 -0.11 0.06 -0.06 -0.04 1.67 1.52 1o5mB1 ARG 87 HG3 -0.07 -0.06 0.01 -0.04 1.67 1.51 1o5mB1 ARG 87 HD2 -0.08 -0.03 0.03 -0.04 3.22 3.09 1o5mB1 ARG 87 HD3 -0.11 0.10 -0.01 -0.04 3.22 3.16 1o5mB1 GLN 88 H -0.15 0.54 0.20 -0.55 8.47 8.51 1o5mB1 GLN 88 HA -0.12 0.13 0.61 -0.75 4.36 4.22 1o5mB1 GLN 88 HB2 -0.05 -0.05 0.08 -0.04 2.15 2.09 1o5mB1 GLN 88 HB3 -0.07 0.08 -0.15 -0.04 2.02 1.84 1o5mB1 GLN 88 HG2 -0.06 0.00 -0.05 -0.04 2.40 2.25 1o5mB1 GLN 88 HG3 -0.04 -0.02 -0.23 -0.04 2.39 2.05 1o5mB1 GLN 88 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.83 1o5mB1 GLN 88 HE22 0.00 -0.03 -0.13 -0.04 7.69 7.49 1o5mB1 LEU 89 H -0.05 0.27 0.18 -0.55 8.37 8.22 1o5mB1 LEU 89 HA -0.02 0.13 0.86 -0.75 4.35 4.57 1o5mB1 LEU 89 HB2 -0.03 0.01 -0.00 -0.04 1.64 1.57 1o5mB1 LEU 89 HB3 -0.10 -0.10 0.09 -0.04 1.64 1.48 1o5mB1 LEU 89 HG -0.26 0.10 -0.56 -0.04 1.64 0.88 1o5mB1 LEU 89 HD13 -0.27 -0.01 -0.07 -0.04 0.93 0.53 1o5mB1 LEU 89 HD23 -0.53 -0.01 0.05 -0.04 0.89 0.36 1o5mB1 THR 90 H 0.16 0.11 0.15 -0.55 8.28 8.15 1o5mB1 THR 90 HA 0.08 0.19 0.53 -0.75 4.39 4.44 1o5mB1 THR 90 HB 0.09 -0.02 0.18 -0.04 4.32 4.53 1o5mB1 THR 90 HG23 0.10 0.05 0.06 -0.04 1.22 1.38 1o5mB1 ASP 91 H 0.07 0.21 0.16 -0.55 8.40 8.30 1o5mB1 ASP 91 HA 0.09 0.16 0.41 -0.75 4.63 4.54 1o5mB1 ASP 91 HB2 0.04 0.03 0.17 -0.04 2.71 2.91 1o5mB1 ASP 91 HB3 0.05 0.08 0.14 -0.04 2.70 2.92 1o5mB1 ALA 92 H 0.12 0.06 -0.60 -0.55 8.40 7.44 1o5mB1 ALA 92 HA -0.01 0.11 0.47 -0.75 4.34 4.16 1o5mB1 ALA 92 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1o5mB1 TYR 93 H 0.24 0.47 -0.35 -0.55 8.29 8.10 1o5mB1 TYR 93 HA 0.11 0.12 0.71 -0.75 4.56 4.74 1o5mB1 TYR 93 HB2 0.09 0.25 0.01 -0.04 3.06 3.38 1o5mB1 TYR 93 HB3 0.12 0.00 0.06 -0.04 2.98 3.12 1o5mB1 TYR 93 HD2 0.19 -0.02 -0.01 -0.04 7.15 7.27 1o5mB1 TYR 93 HE2 0.28 -0.04 0.01 -0.04 6.85 7.05 1o5mB1 GLU 94 H 0.07 0.46 -0.47 -0.55 8.60 8.11 1o5mB1 GLU 94 HA 0.09 0.10 0.38 -0.75 4.29 4.10 1o5mB1 GLU 94 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 1o5mB1 GLU 94 HB3 0.04 -0.00 0.07 -0.04 1.99 2.05 1o5mB1 GLU 94 HG2 0.05 -0.01 0.06 -0.04 2.34 2.41 1o5mB1 GLU 94 HG3 0.06 0.09 0.21 -0.04 2.34 2.66 1o5mB1 CYS 95 H 0.03 0.20 -0.37 -0.55 8.50 7.81 1o5mB1 CYS 95 HA 0.04 0.10 0.36 -0.75 4.58 4.32 1o5mB1 CYS 95 HB2 0.02 -0.00 0.09 -0.04 2.97 3.04 1o5mB1 CYS 95 HB3 0.00 0.02 0.06 -0.04 2.97 3.02 1o5mB1 LEU 96 H 0.14 0.51 -0.65 -0.55 8.37 7.81 1o5mB1 LEU 96 HA 0.15 0.13 0.78 -0.75 4.35 4.66 1o5mB1 LEU 96 HB2 0.38 0.10 0.05 -0.04 1.64 2.13 1o5mB1 LEU 96 HB3 0.31 -0.02 0.13 -0.04 1.64 2.01 1o5mB1 LEU 96 HG 0.18 0.01 -0.27 -0.04 1.64 1.51 1o5mB1 LEU 96 HD13 0.51 -0.01 -0.02 -0.04 0.93 1.37 1o5mB1 LEU 96 HD23 0.32 0.00 0.01 -0.04 0.89 1.19 1o5mB1 ASP 97 H 0.09 0.48 -0.23 -0.55 8.40 8.19 1o5mB1 ASP 97 HA 0.10 0.10 0.45 -0.75 4.63 4.52 1o5mB1 ASP 97 HB2 0.07 0.03 0.19 -0.04 2.71 2.96 1o5mB1 ASP 97 HB3 0.05 0.01 0.05 -0.04 2.70 2.77 1o5mB1 ALA 98 H 0.07 0.07 -0.47 -0.55 8.40 7.53 1o5mB1 ALA 98 HA 0.03 0.23 0.76 -0.75 4.34 4.61 1o5mB1 ALA 98 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 1o5mB1 SER 99 H 0.11 0.46 -0.33 -0.55 8.46 8.16 1o5mB1 SER 99 HA 0.21 0.13 0.79 -0.75 4.49 4.87 1o5mB1 SER 99 HB2 0.19 0.04 0.10 -0.04 3.95 4.24 1o5mB1 SER 99 HB3 0.25 -0.11 0.21 -0.04 3.93 4.24 1o5mB1 ARG 100 H 0.10 0.69 0.06 -0.55 8.46 8.76 1o5mB1 ARG 100 HA 0.07 -0.01 0.54 -0.75 4.34 4.19 1o5mB1 ARG 100 HB2 0.27 0.22 0.13 -0.04 1.90 2.48 1o5mB1 ARG 100 HB3 0.27 -0.04 0.03 -0.04 1.80 2.02 1o5mB1 ARG 100 HG2 0.07 -0.07 0.04 -0.04 1.67 1.67 1o5mB1 ARG 100 HG3 0.12 0.03 0.10 -0.04 1.67 1.88 1o5mB1 ARG 100 HD2 0.08 -0.05 0.06 -0.04 3.22 3.27 1o5mB1 ARG 100 HD3 0.18 0.07 0.12 -0.04 3.22 3.56 1o5mB1 PRO 101 HA -0.05 0.10 0.42 -0.51 4.44 4.40 1o5mB1 PRO 101 HB2 -0.35 -0.06 -0.03 -0.04 2.28 1.80 1o5mB1 PRO 101 HB3 -0.33 0.04 0.03 -0.04 2.02 1.72 1o5mB1 PRO 101 HG2 -0.13 0.32 -0.04 -0.04 2.03 2.13 1o5mB1 PRO 101 HG3 -0.18 0.03 -0.08 -0.04 2.03 1.75 1o5mB1 PRO 101 HD2 -0.04 -0.00 -0.04 -0.04 3.68 3.56 1o5mB1 PRO 101 HD3 0.02 0.23 -0.19 -0.04 3.65 3.67 1o5mB1 TRP 102 H -0.05 0.26 -0.67 -0.55 7.97 6.96 1o5mB1 TRP 102 HA -0.47 0.04 0.39 -0.75 4.62 3.83 1o5mB1 TRP 102 HB2 -0.62 0.39 0.17 -0.04 3.23 3.13 1o5mB1 TRP 102 HB3 -2.23 -0.08 -0.07 -0.04 3.23 0.80 1o5mB1 TRP 102 HD1 -0.09 0.02 0.02 -0.04 7.22 7.12 1o5mB1 TRP 102 HE1 0.06 -0.07 -0.16 -0.04 10.20 9.99 1o5mB1 TRP 102 HE3 -0.17 -0.04 0.01 -0.04 7.59 7.35 1o5mB1 TRP 102 HZ2 0.23 -0.08 -0.02 -0.04 7.44 7.53 1o5mB1 TRP 102 HZ3 0.73 0.06 -0.06 -0.04 7.13 7.82 1o5mB1 TRP 102 HH2 0.47 0.03 -0.05 -0.04 7.19 7.60 1o5mB1 LEU 103 H -0.15 0.39 -0.01 -0.55 8.37 8.06 1o5mB1 LEU 103 HA 0.17 -0.09 0.37 -0.75 4.35 4.05 1o5mB1 LEU 103 HB2 -0.05 0.17 0.17 -0.04 1.64 1.89 1o5mB1 LEU 103 HB3 -0.15 0.05 -0.00 -0.04 1.64 1.49 1o5mB1 LEU 103 HG 0.20 -0.01 0.05 -0.04 1.64 1.83 1o5mB1 LEU 103 HD13 0.13 0.01 -0.03 -0.04 0.93 1.00 1o5mB1 LEU 103 HD23 0.36 -0.03 0.01 -0.04 0.89 1.19 1o5mB1 CYS 104 H -0.08 0.40 -0.38 -0.55 8.50 7.89 1o5mB1 CYS 104 HA -0.10 0.05 0.32 -0.75 4.58 4.10 1o5mB1 CYS 104 HB2 -0.05 0.14 0.11 -0.04 2.97 3.13 1o5mB1 CYS 104 HB3 -0.04 -0.04 -0.01 -0.04 2.97 2.84 1o5mB1 TYR 105 H -0.03 0.48 -0.12 -0.55 8.29 8.07 1o5mB1 TYR 105 HA -0.07 0.01 0.38 -0.75 4.56 4.13 1o5mB1 TYR 105 HB2 -0.24 0.17 0.15 -0.04 3.06 3.10 1o5mB1 TYR 105 HB3 -0.18 -0.00 0.20 -0.04 2.98 2.95 1o5mB1 TYR 105 HD2 0.19 -0.05 -0.09 -0.04 7.15 7.16 1o5mB1 TYR 105 HE2 0.15 0.00 -0.05 -0.04 6.85 6.91 1o5mB1 TRP 106 H -0.02 0.77 -0.05 -0.55 7.97 8.12 1o5mB1 TRP 106 HA -0.34 0.00 0.40 -0.75 4.62 3.93 1o5mB1 TRP 106 HB2 0.11 0.06 0.04 -0.04 3.23 3.40 1o5mB1 TRP 106 HB3 0.09 0.07 -0.06 -0.04 3.23 3.28 1o5mB1 TRP 106 HD1 0.28 0.04 -0.02 -0.04 7.22 7.48 1o5mB1 TRP 106 HE1 0.58 -0.00 -0.03 -0.04 10.20 10.70 1o5mB1 TRP 106 HE3 0.29 0.01 -0.17 -0.04 7.59 7.68 1o5mB1 TRP 106 HZ2 -0.56 0.00 -0.04 -0.04 7.44 6.81 1o5mB1 TRP 106 HZ3 0.27 0.01 -0.05 -0.04 7.13 7.32 1o5mB1 TRP 106 HH2 -0.08 0.02 -0.03 -0.04 7.19 7.05 1o5mB1 ILE 107 H 0.05 0.59 -0.25 -0.55 8.25 8.09 1o5mB1 ILE 107 HA -0.01 -0.03 0.48 -0.75 4.18 3.86 1o5mB1 ILE 107 HB -0.15 0.15 0.15 -0.04 1.89 2.00 1o5mB1 ILE 107 HG12 -0.35 -0.09 -0.00 -0.04 1.49 1.00 1o5mB1 ILE 107 HG13 -0.15 -0.10 0.01 -0.04 1.21 0.94 1o5mB1 ILE 107 HG23 -0.17 -0.02 -0.16 -0.04 0.93 0.53 1o5mB1 ILE 107 HD13 -0.81 -0.00 -0.24 -0.04 0.88 -0.22 1o5mB1 LEU 108 H -0.06 0.72 0.12 -0.55 8.37 8.61 1o5mB1 LEU 108 HA -0.04 0.00 0.32 -0.75 4.35 3.88 1o5mB1 LEU 108 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 1o5mB1 LEU 108 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 1o5mB1 LEU 108 HG -0.05 0.06 0.10 -0.04 1.64 1.71 1o5mB1 LEU 108 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1o5mB1 LEU 108 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.76 1o5mB1 HIS 109 H -0.09 0.64 -0.35 -0.55 8.41 8.07 1o5mB1 HIS 109 HA -0.09 0.00 0.37 -0.75 4.63 4.16 1o5mB1 HIS 109 HB2 -0.43 0.00 0.08 -0.04 3.26 2.88 1o5mB1 HIS 109 HB3 -0.55 0.07 0.09 -0.04 3.20 2.76 1o5mB1 HIS 109 HD2 -0.44 -0.08 -0.09 -0.04 6.97 6.32 1o5mB1 HIS 109 HE1 0.01 -0.11 -0.33 -0.04 7.75 7.28 1o5mB1 SER 110 H -0.10 0.45 -0.17 -0.55 8.46 8.09 1o5mB1 SER 110 HA -0.24 0.03 0.54 -0.75 4.49 4.07 1o5mB1 SER 110 HB2 -0.02 0.11 0.22 -0.04 3.95 4.21 1o5mB1 SER 110 HB3 -0.03 -0.10 -0.00 -0.04 3.93 3.75 1o5mB1 LEU 111 H -0.04 0.69 -0.07 -0.55 8.37 8.41 1o5mB1 LEU 111 HA 0.08 -0.04 0.33 -0.75 4.35 3.97 1o5mB1 LEU 111 HB2 0.00 0.13 0.09 -0.04 1.64 1.83 1o5mB1 LEU 111 HB3 0.08 0.08 -0.05 -0.04 1.64 1.72 1o5mB1 LEU 111 HG -0.02 0.07 -0.05 -0.04 1.64 1.60 1o5mB1 LEU 111 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1o5mB1 LEU 111 HD23 0.12 -0.03 -0.03 -0.04 0.89 0.91 1o5mB1 GLU 112 H -0.05 0.38 -0.35 -0.55 8.60 8.03 1o5mB1 GLU 112 HA -0.00 0.08 0.38 -0.75 4.29 4.00 1o5mB1 GLU 112 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1o5mB1 GLU 112 HB3 -0.03 0.07 0.20 -0.04 1.99 2.19 1o5mB1 GLU 112 HG2 0.00 0.07 -0.33 -0.04 2.34 2.04 1o5mB1 GLU 112 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.29 1o5mB1 LEU 113 H -0.20 0.45 -0.15 -0.55 8.37 7.93 1o5mB1 LEU 113 HA -0.06 0.09 0.51 -0.75 4.35 4.13 1o5mB1 LEU 113 HB2 -0.18 0.05 0.16 -0.04 1.64 1.63 1o5mB1 LEU 113 HB3 -0.09 -0.04 0.01 -0.04 1.64 1.48 1o5mB1 LEU 113 HG -0.69 0.17 0.04 -0.04 1.64 1.12 1o5mB1 LEU 113 HD13 -0.37 -0.05 -0.20 -0.04 0.93 0.27 1o5mB1 LEU 113 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.64 1o5mB1 LEU 114 H -0.02 0.48 -0.22 -0.55 8.37 8.06 1o5mB1 LEU 114 HA 0.03 0.09 0.48 -0.75 4.35 4.19 1o5mB1 LEU 114 HB2 0.08 0.07 0.08 -0.04 1.64 1.83 1o5mB1 LEU 114 HB3 0.08 -0.07 0.10 -0.04 1.64 1.71 1o5mB1 LEU 114 HG 0.03 0.09 0.01 -0.04 1.64 1.73 1o5mB1 LEU 114 HD13 0.17 -0.04 -0.11 -0.04 0.93 0.92 1o5mB1 LEU 114 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 1o5mB1 ASP 115 H 0.00 0.24 -0.78 -0.55 8.40 7.32 1o5mB1 ASP 115 HA 0.00 0.06 0.25 -0.75 4.63 4.19 1o5mB1 ASP 115 HB2 0.01 0.01 -0.31 -0.04 2.71 2.38 1o5mB1 ASP 115 HB3 -0.01 0.08 0.18 -0.04 2.70 2.91 1o5mB1 GLU 116 H 0.03 0.56 -0.10 -0.55 8.60 8.55 1o5mB1 GLU 116 HA -0.04 0.09 0.63 -0.75 4.29 4.21 1o5mB1 GLU 116 HB2 0.19 -0.08 0.06 -0.04 2.09 2.22 1o5mB1 GLU 116 HB3 0.22 -0.02 0.02 -0.04 1.99 2.16 1o5mB1 GLU 116 HG2 0.09 0.05 -0.16 -0.04 2.34 2.28 1o5mB1 GLU 116 HG3 0.47 -0.11 -0.00 -0.04 2.34 2.66 1o5mB1 PRO 117 HA 0.01 0.11 0.45 -0.51 4.44 4.50 1o5mB1 PRO 117 HB2 0.00 -0.05 -0.11 -0.04 2.28 2.09 1o5mB1 PRO 117 HB3 -0.00 0.07 0.04 -0.04 2.02 2.08 1o5mB1 PRO 117 HG2 0.02 -0.03 0.02 -0.04 2.03 1.99 1o5mB1 PRO 117 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 1o5mB1 PRO 117 HD2 -0.04 0.04 0.23 -0.04 3.68 3.86 1o5mB1 PRO 117 HD3 -0.03 0.29 0.26 -0.04 3.65 4.13 1o5mB1 ILE 118 H 0.00 0.19 0.06 -0.55 8.25 7.96 1o5mB1 ILE 118 HA 0.01 0.20 0.77 -0.75 4.18 4.40 1o5mB1 ILE 118 HB -0.02 -0.02 0.15 -0.04 1.89 1.96 1o5mB1 ILE 118 HG12 -0.00 0.03 -0.09 -0.04 1.49 1.38 1o5mB1 ILE 118 HG13 0.00 0.00 -0.02 -0.04 1.21 1.15 1o5mB1 ILE 118 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1o5mB1 ILE 118 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.77 1o5mB1 PRO 119 HA -0.00 0.07 0.43 -0.51 4.44 4.43 1o5mB1 PRO 119 HB2 -0.00 -0.22 0.15 -0.04 2.28 2.16 1o5mB1 PRO 119 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 1o5mB1 PRO 119 HG2 0.02 0.08 0.09 -0.04 2.03 2.18 1o5mB1 PRO 119 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 1o5mB1 PRO 119 HD2 0.01 0.06 0.23 -0.04 3.68 3.93 1o5mB1 PRO 119 HD3 0.04 0.50 0.12 -0.04 3.65 4.27 1o5mB1 GLN 120 H -0.01 0.19 0.23 -0.55 8.47 8.33 1o5mB1 GLN 120 HA -0.03 0.13 0.50 -0.75 4.36 4.20 1o5mB1 GLN 120 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.21 1o5mB1 GLN 120 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 1o5mB1 GLN 120 HG2 -0.03 0.06 0.11 -0.04 2.40 2.50 1o5mB1 GLN 120 HG3 -0.02 -0.01 0.17 -0.04 2.39 2.49 1o5mB1 GLN 120 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 1o5mB1 GLN 120 HE22 -0.02 0.04 0.04 -0.04 7.69 7.71 1o5mB1 ILE 121 H -0.01 0.03 -0.38 -0.55 8.25 7.33 1o5mB1 ILE 121 HA -0.01 0.11 0.41 -0.75 4.18 3.94 1o5mB1 ILE 121 HB -0.01 0.01 0.04 -0.04 1.89 1.89 1o5mB1 ILE 121 HG12 -0.01 0.03 -0.04 -0.04 1.49 1.42 1o5mB1 ILE 121 HG13 -0.02 0.03 -0.25 -0.04 1.21 0.94 1o5mB1 ILE 121 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.86 1o5mB1 ILE 121 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 1o5mB1 VAL 122 H -0.02 0.11 -0.17 -0.55 8.24 7.62 1o5mB1 VAL 122 HA -0.03 0.08 0.42 -0.75 4.13 3.85 1o5mB1 VAL 122 HB -0.02 0.08 0.10 -0.04 2.12 2.23 1o5mB1 VAL 122 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.82 1o5mB1 VAL 122 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.94 1o5mB1 ALA 123 H -0.03 0.63 -0.18 -0.55 8.40 8.27 1o5mB1 ALA 123 HA -0.04 0.03 0.29 -0.75 4.34 3.87 1o5mB1 ALA 123 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 1o5mB1 THR 124 H -0.03 0.49 -0.23 -0.55 8.28 7.96 1o5mB1 THR 124 HA -0.02 -0.00 0.39 -0.75 4.39 4.00 1o5mB1 THR 124 HB -0.02 -0.01 0.11 -0.04 4.32 4.36 1o5mB1 THR 124 HG23 -0.01 0.03 0.09 -0.04 1.22 1.28 1o5mB1 ASP 125 H -0.02 0.44 -0.30 -0.55 8.40 7.98 1o5mB1 ASP 125 HA 0.01 0.01 0.48 -0.75 4.63 4.37 1o5mB1 ASP 125 HB2 -0.03 0.19 0.20 -0.04 2.71 3.02 1o5mB1 ASP 125 HB3 -0.03 -0.03 0.02 -0.04 2.70 2.61 1o5mB1 VAL 126 H -0.01 0.56 -0.06 -0.55 8.24 8.19 1o5mB1 VAL 126 HA 0.05 0.05 0.49 -0.75 4.13 3.96 1o5mB1 VAL 126 HB -0.02 0.13 0.13 -0.04 2.12 2.31 1o5mB1 VAL 126 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1o5mB1 VAL 126 HG23 -0.05 0.06 -0.01 -0.04 0.95 0.92 1o5mB1 CYS 127 H -0.00 0.50 -0.18 -0.55 8.50 8.26 1o5mB1 CYS 127 HA -0.01 0.01 0.33 -0.75 4.58 4.15 1o5mB1 CYS 127 HB2 -0.01 0.13 0.17 -0.04 2.97 3.21 1o5mB1 CYS 127 HB3 -0.00 0.02 -0.10 -0.04 2.97 2.84 1o5mB1 GLN 128 H 0.03 0.56 -0.14 -0.55 8.47 8.37 1o5mB1 GLN 128 HA 0.02 0.03 0.41 -0.75 4.36 4.07 1o5mB1 GLN 128 HB2 0.04 0.10 0.16 -0.04 2.15 2.41 1o5mB1 GLN 128 HB3 0.04 -0.05 0.04 -0.04 2.02 2.01 1o5mB1 GLN 128 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 1o5mB1 GLN 128 HG3 0.01 0.23 0.14 -0.04 2.39 2.73 1o5mB1 GLN 128 HE21 0.00 -0.06 -0.08 -0.04 6.97 6.79 1o5mB1 GLN 128 HE22 -0.00 -0.00 -0.07 -0.04 7.69 7.57 1o5mB1 PHE 129 H 0.16 0.44 -0.35 -0.55 8.34 8.04 1o5mB1 PHE 129 HA -0.01 0.02 0.47 -0.75 4.62 4.34 1o5mB1 PHE 129 HB2 -0.04 0.06 0.14 -0.04 3.15 3.27 1o5mB1 PHE 129 HB3 -0.05 0.13 0.22 -0.04 3.06 3.32 1o5mB1 PHE 129 HD2 -0.05 0.01 -0.01 -0.04 7.28 7.19 1o5mB1 PHE 129 HE2 -0.05 -0.03 -0.13 -0.04 7.38 7.13 1o5mB1 PHE 129 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 1o5mB1 LEU 130 H 0.01 0.66 0.01 -0.55 8.37 8.50 1o5mB1 LEU 130 HA -0.30 -0.04 0.35 -0.75 4.35 3.61 1o5mB1 LEU 130 HB2 -0.06 0.12 0.09 -0.04 1.64 1.75 1o5mB1 LEU 130 HB3 -0.26 -0.06 0.04 -0.04 1.64 1.33 1o5mB1 LEU 130 HG -0.00 0.21 0.09 -0.04 1.64 1.89 1o5mB1 LEU 130 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.67 1o5mB1 LEU 130 HD23 -0.24 -0.03 -0.03 -0.04 0.89 0.55 1o5mB1 GLU 131 H -0.00 0.38 -0.54 -0.55 8.60 7.89 1o5mB1 GLU 131 HA 0.05 0.03 0.38 -0.75 4.29 3.99 1o5mB1 GLU 131 HB2 0.01 0.21 0.15 -0.04 2.09 2.42 1o5mB1 GLU 131 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 1o5mB1 GLU 131 HG2 0.04 -0.04 0.02 -0.04 2.34 2.32 1o5mB1 GLU 131 HG3 0.03 0.49 0.03 -0.04 2.34 2.84 1o5mB1 LEU 132 H -0.09 0.40 -0.18 -0.55 8.37 7.95 1o5mB1 LEU 132 HA -0.05 0.05 0.52 -0.75 4.35 4.12 1o5mB1 LEU 132 HB2 -0.13 0.16 0.19 -0.04 1.64 1.81 1o5mB1 LEU 132 HB3 -0.05 -0.14 0.09 -0.04 1.64 1.51 1o5mB1 LEU 132 HG 0.00 0.22 0.13 -0.04 1.64 1.95 1o5mB1 LEU 132 HD13 0.08 -0.04 0.03 -0.04 0.93 0.96 1o5mB1 LEU 132 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1o5mB1 CYS 133 H -0.22 0.31 -0.27 -0.55 8.50 7.76 1o5mB1 CYS 133 HA -0.13 -0.01 0.35 -0.75 4.58 4.03 1o5mB1 CYS 133 HB2 -0.10 0.09 0.03 -0.04 2.97 2.95 1o5mB1 CYS 133 HB3 -0.07 0.05 -0.03 -0.04 2.97 2.87 1o5mB1 GLN 134 H -0.04 0.33 -0.35 -0.55 8.47 7.87 1o5mB1 GLN 134 HA -0.59 -0.04 0.58 -0.75 4.36 3.55 1o5mB1 GLN 134 HB2 -0.48 -0.00 0.05 -0.04 2.15 1.67 1o5mB1 GLN 134 HB3 -0.22 0.13 0.10 -0.04 2.02 1.99 1o5mB1 GLN 134 HG2 -0.38 0.11 -0.20 -0.04 2.40 1.89 1o5mB1 GLN 134 HG3 -0.99 -0.01 -0.04 -0.04 2.39 1.30 1o5mB1 GLN 134 HE21 -0.06 0.44 0.09 -0.04 6.97 7.40 1o5mB1 GLN 134 HE22 -0.13 0.05 0.01 -0.04 7.69 7.58 1o5mB1 SER 135 H -0.39 0.71 0.27 -0.55 8.46 8.50 1o5mB1 SER 135 HA -0.13 0.20 0.67 -0.75 4.49 4.48 1o5mB1 SER 135 HB2 -0.16 0.06 0.03 -0.04 3.95 3.84 1o5mB1 SER 135 HB3 -0.30 0.28 0.02 -0.04 3.93 3.89 1o5mB1 PRO 136 HA -0.09 0.11 0.51 -0.51 4.44 4.46 1o5mB1 PRO 136 HB2 -0.05 0.00 0.05 -0.04 2.28 2.24 1o5mB1 PRO 136 HB3 -0.05 0.05 0.13 -0.04 2.02 2.11 1o5mB1 PRO 136 HG2 -0.06 0.00 0.02 -0.04 2.03 1.95 1o5mB1 PRO 136 HG3 -0.04 0.04 0.07 -0.04 2.03 2.05 1o5mB1 PRO 136 HD2 -0.07 0.10 0.24 -0.04 3.68 3.91 1o5mB1 PRO 136 HD3 -0.06 0.22 0.19 -0.04 3.65 3.95 1o5mB1 ASP 137 H -0.12 0.07 -0.44 -0.55 8.40 7.36 1o5mB1 ASP 137 HA -0.06 0.16 0.77 -0.75 4.63 4.75 1o5mB1 ASP 137 HB2 -0.11 0.04 0.04 -0.04 2.71 2.64 1o5mB1 ASP 137 HB3 -0.03 0.01 0.14 -0.04 2.70 2.78 1o5mB1 GLY 138 H -0.18 0.42 -0.41 -0.55 8.43 7.73 1o5mB1 GLY 138 HA2 -0.17 -0.04 0.20 -0.51 4.01 3.49 1o5mB1 GLY 138 HA3 -0.06 0.28 0.34 -0.51 4.01 4.06 1o5mB1 GLY 139 H -0.23 0.04 0.05 -0.55 8.43 7.74 1o5mB1 GLY 139 HA2 -0.08 -0.01 0.36 -0.51 4.01 3.77 1o5mB1 GLY 139 HA3 -0.49 0.13 0.43 -0.51 4.01 3.57 1o5mB1 PHE 140 H 0.16 0.10 0.17 -0.55 8.34 8.22 1o5mB1 PHE 140 HA -0.14 0.27 0.95 -0.75 4.62 4.96 1o5mB1 PHE 140 HB2 -0.14 -0.08 -0.18 -0.04 3.15 2.72 1o5mB1 PHE 140 HB3 -0.16 0.13 -0.14 -0.04 3.06 2.85 1o5mB1 PHE 140 HD2 -0.13 -0.01 -0.07 -0.04 7.28 7.02 1o5mB1 PHE 140 HE2 -0.09 0.06 -0.14 -0.04 7.38 7.16 1o5mB1 PHE 140 HZ -0.06 0.01 -0.19 -0.04 7.32 7.03 1o5mB1 GLY 141 H 0.00 0.79 0.21 -0.55 8.43 8.88 1o5mB1 GLY 141 HA2 0.05 0.11 0.73 -0.51 4.01 4.39 1o5mB1 GLY 141 HA3 0.01 0.23 0.13 -0.51 4.01 3.87 1o5mB1 GLY 142 H 0.00 0.18 0.12 -0.55 8.43 8.19 1o5mB1 GLY 142 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.75 1o5mB1 GLY 142 HA3 0.01 0.22 0.20 -0.51 4.01 3.94 1o5mB1 GLY 143 H -0.02 0.28 -0.42 -0.55 8.43 7.73 1o5mB1 GLY 143 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 1o5mB1 GLY 143 HA3 0.06 0.14 0.30 -0.51 4.01 4.00 1o5mB1 PRO 144 HA -0.07 0.26 0.21 -0.51 4.44 4.33 1o5mB1 PRO 144 HB2 0.03 -0.02 0.13 -0.04 2.28 2.38 1o5mB1 PRO 144 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 1o5mB1 PRO 144 HG2 0.20 0.02 0.07 -0.04 2.03 2.28 1o5mB1 PRO 144 HG3 -0.04 0.08 0.01 -0.04 2.03 2.03 1o5mB1 PRO 144 HD2 0.14 0.10 0.15 -0.04 3.68 4.02 1o5mB1 PRO 144 HD3 0.19 0.08 0.15 -0.04 3.65 4.04 1o5mB1 GLY 145 H -0.04 0.39 0.27 -0.55 8.43 8.51 1o5mB1 GLY 145 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 1o5mB1 GLY 145 HA3 -0.01 0.05 0.49 -0.51 4.01 4.03 1o5mB1 GLN 146 H -0.03 0.47 -0.10 -0.55 8.47 8.26 1o5mB1 GLN 146 HA -0.13 0.07 0.69 -0.75 4.36 4.23 1o5mB1 GLN 146 HB2 -0.02 -0.16 0.12 -0.04 2.15 2.05 1o5mB1 GLN 146 HB3 -0.05 -0.01 0.12 -0.04 2.02 2.04 1o5mB1 GLN 146 HG2 -0.07 0.01 -0.08 -0.04 2.40 2.21 1o5mB1 GLN 146 HG3 -0.03 0.13 -0.30 -0.04 2.39 2.16 1o5mB1 GLN 146 HE21 0.03 0.37 -0.06 -0.04 6.97 7.27 1o5mB1 GLN 146 HE22 0.01 0.01 -0.18 -0.04 7.69 7.49 1o5mB1 TYR 147 H -0.15 0.04 0.16 -0.55 8.29 7.80 1o5mB1 TYR 147 HA -0.03 0.10 0.43 -0.75 4.56 4.31 1o5mB1 TYR 147 HB2 0.02 -0.07 0.08 -0.04 3.06 3.05 1o5mB1 TYR 147 HB3 0.05 0.07 0.09 -0.04 2.98 3.15 1o5mB1 TYR 147 HD2 0.02 0.03 -0.01 -0.04 7.15 7.15 1o5mB1 TYR 147 HE2 0.02 0.00 0.02 -0.04 6.85 6.85 1o5mB1 PRO 148 HA -0.01 0.14 -0.01 -0.51 4.44 4.05 1o5mB1 PRO 148 HB2 -0.82 -0.04 -0.15 -0.04 2.28 1.22 1o5mB1 PRO 148 HB3 -0.37 0.11 -0.27 -0.04 2.02 1.45 1o5mB1 PRO 148 HG2 -0.22 -0.07 0.02 -0.04 2.03 1.72 1o5mB1 PRO 148 HG3 -0.44 0.14 0.00 -0.04 2.03 1.69 1o5mB1 PRO 148 HD2 0.00 0.01 0.19 -0.04 3.68 3.85 1o5mB1 PRO 148 HD3 -0.07 0.13 0.16 -0.04 3.65 3.83 1o5mB1 HIS 149 H 0.17 0.71 0.32 -0.55 8.41 9.06 1o5mB1 HIS 149 HA 0.30 0.18 0.83 -0.75 4.63 5.19 1o5mB1 HIS 149 HB2 0.05 0.11 -0.19 -0.04 3.26 3.20 1o5mB1 HIS 149 HB3 0.10 -0.04 0.08 -0.04 3.20 3.29 1o5mB1 HIS 149 HD2 -0.27 0.06 -0.06 -0.04 6.97 6.66 1o5mB1 HIS 149 HE1 0.22 -0.04 0.02 -0.04 7.75 7.90 1o5mB1 LEU 150 H 0.00 0.85 0.35 -0.55 8.37 9.03 1o5mB1 LEU 150 HA 0.22 0.09 0.48 -0.75 4.35 4.39 1o5mB1 LEU 150 HB2 0.05 0.04 0.25 -0.04 1.64 1.93 1o5mB1 LEU 150 HB3 0.08 -0.08 -0.00 -0.04 1.64 1.60 1o5mB1 LEU 150 HG 0.01 0.09 -0.06 -0.04 1.64 1.64 1o5mB1 LEU 150 HD13 -0.11 0.05 0.02 -0.04 0.93 0.84 1o5mB1 LEU 150 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.76 1o5mB1 ALA 151 H 0.77 0.12 -0.07 -0.55 8.40 8.67 1o5mB1 ALA 151 HA 0.38 0.08 0.43 -0.75 4.34 4.47 1o5mB1 ALA 151 HB3 0.68 0.01 0.05 -0.04 1.41 2.12 1o5mB1 PRO 152 HA -0.76 -0.02 0.41 -0.51 4.44 3.56 1o5mB1 PRO 152 HB2 -0.09 0.23 -0.34 -0.04 2.28 2.03 1o5mB1 PRO 152 HB3 -0.12 -0.07 -0.06 -0.04 2.02 1.73 1o5mB1 PRO 152 HG2 0.10 0.34 -0.01 -0.04 2.03 2.41 1o5mB1 PRO 152 HG3 -0.00 0.05 -0.08 -0.04 2.03 1.96 1o5mB1 PRO 152 HD2 0.30 -0.10 -0.07 -0.04 3.68 3.78 1o5mB1 PRO 152 HD3 0.10 0.10 0.03 -0.04 3.65 3.85 1o5mB1 THR 153 H 0.06 0.31 -0.47 -0.55 8.28 7.63 1o5mB1 THR 153 HA 0.14 0.00 0.54 -0.75 4.39 4.32 1o5mB1 THR 153 HB 0.14 0.11 0.19 -0.04 4.32 4.73 1o5mB1 THR 153 HG23 0.20 -0.00 -0.07 -0.04 1.22 1.31 1o5mB1 TYR 154 H 0.00 0.57 -0.05 -0.55 8.29 8.26 1o5mB1 TYR 154 HA -0.20 0.06 0.45 -0.75 4.56 4.12 1o5mB1 TYR 154 HB2 -0.12 -0.01 0.18 -0.04 3.06 3.08 1o5mB1 TYR 154 HB3 -0.21 0.14 0.25 -0.04 2.98 3.12 1o5mB1 TYR 154 HD2 -0.37 0.00 -0.05 -0.04 7.15 6.69 1o5mB1 TYR 154 HE2 0.17 -0.00 -0.08 -0.04 6.85 6.89 1o5mB1 ALA 155 H -0.71 0.40 -0.18 -0.55 8.40 7.37 1o5mB1 ALA 155 HA -0.99 0.06 0.44 -0.75 4.34 3.10 1o5mB1 ALA 155 HB3 -1.36 0.02 -0.12 -0.04 1.41 -0.08 1o5mB1 ALA 156 H -0.55 0.61 -0.24 -0.55 8.40 7.68 1o5mB1 ALA 156 HA -0.47 -0.01 0.41 -0.75 4.34 3.51 1o5mB1 ALA 156 HB3 -1.14 0.02 0.10 -0.04 1.41 0.35 1o5mB1 VAL 157 H -0.44 0.55 -0.22 -0.55 8.24 7.58 1o5mB1 VAL 157 HA -0.23 0.03 0.29 -0.75 4.13 3.47 1o5mB1 VAL 157 HB -0.24 0.08 0.11 -0.04 2.12 2.03 1o5mB1 VAL 157 HG13 -0.16 -0.00 -0.17 -0.04 0.97 0.60 1o5mB1 VAL 157 HG23 -0.05 0.02 0.02 -0.04 0.95 0.90 1o5mB1 ASN 158 H -0.51 0.52 -0.22 -0.55 8.53 7.77 1o5mB1 ASN 158 HA -0.24 0.02 0.33 -0.75 4.76 4.12 1o5mB1 ASN 158 HB2 -0.92 0.13 0.19 -0.04 2.88 2.24 1o5mB1 ASN 158 HB3 -0.49 -0.04 -0.06 -0.04 2.79 2.17 1o5mB1 ASN 158 HD21 -0.21 0.34 0.01 -0.04 7.03 7.12 1o5mB1 ASN 158 HD22 -1.11 -0.10 -0.05 -0.04 7.74 6.44 1o5mB1 ALA 159 H -0.24 0.62 -0.21 -0.55 8.40 8.03 1o5mB1 ALA 159 HA 0.04 -0.01 0.33 -0.75 4.34 3.95 1o5mB1 ALA 159 HB3 -0.09 0.02 0.03 -0.04 1.41 1.33 1o5mB1 LEU 160 H -0.16 0.59 -0.14 -0.55 8.37 8.11 1o5mB1 LEU 160 HA -0.08 -0.06 0.35 -0.75 4.35 3.80 1o5mB1 LEU 160 HB2 -0.05 0.16 0.04 -0.04 1.64 1.75 1o5mB1 LEU 160 HB3 -0.01 -0.07 -0.11 -0.04 1.64 1.42 1o5mB1 LEU 160 HG -0.19 0.14 0.06 -0.04 1.64 1.61 1o5mB1 LEU 160 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.72 1o5mB1 LEU 160 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.78 1o5mB1 CYS 161 H -0.04 0.43 -0.46 -0.55 8.50 7.88 1o5mB1 CYS 161 HA 0.16 0.04 0.53 -0.75 4.58 4.56 1o5mB1 CYS 161 HB2 -0.04 0.10 0.08 -0.04 2.97 3.07 1o5mB1 CYS 161 HB3 0.03 -0.04 -0.06 -0.04 2.97 2.87 1o5mB1 ILE 162 H -0.01 0.47 -0.13 -0.55 8.25 8.03 1o5mB1 ILE 162 HA 0.03 -0.04 0.45 -0.75 4.18 3.87 1o5mB1 ILE 162 HB 0.02 0.15 0.13 -0.04 1.89 2.15 1o5mB1 ILE 162 HG12 0.11 -0.17 0.04 -0.04 1.49 1.42 1o5mB1 ILE 162 HG13 0.07 0.30 0.05 -0.04 1.21 1.59 1o5mB1 ILE 162 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.74 1o5mB1 ILE 162 HD13 0.17 -0.01 -0.09 -0.04 0.88 0.91 1o5mB1 ILE 163 H -0.05 0.35 -0.24 -0.55 8.25 7.76 1o5mB1 ILE 163 HA -0.06 0.03 0.50 -0.75 4.18 3.89 1o5mB1 ILE 163 HB -0.11 0.13 0.16 -0.04 1.89 2.02 1o5mB1 ILE 163 HG12 -0.05 -0.06 0.02 -0.04 1.49 1.36 1o5mB1 ILE 163 HG13 -0.05 0.13 0.01 -0.04 1.21 1.26 1o5mB1 ILE 163 HG23 -0.12 -0.09 -0.05 -0.04 0.93 0.63 1o5mB1 ILE 163 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.73 1o5mB1 GLY 164 H -0.19 0.43 -0.17 -0.55 8.43 7.95 1o5mB1 GLY 164 HA2 -0.52 0.07 0.31 -0.51 4.01 3.35 1o5mB1 GLY 164 HA3 -0.15 0.07 0.24 -0.51 4.01 3.66 1o5mB1 THR 165 H -0.37 -0.01 -0.33 -0.55 8.28 7.03 1o5mB1 THR 165 HA -0.24 0.24 0.70 -0.75 4.39 4.34 1o5mB1 THR 165 HB -0.13 -0.05 0.16 -0.04 4.32 4.25 1o5mB1 THR 165 HG23 -0.12 0.06 -0.03 -0.04 1.22 1.09 1o5mB1 GLU 166 H -0.14 0.19 0.17 -0.55 8.60 8.27 1o5mB1 GLU 166 HA -0.09 0.18 0.40 -0.75 4.29 4.03 1o5mB1 GLU 166 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.03 1o5mB1 GLU 166 HB3 0.01 0.07 0.06 -0.04 1.99 2.09 1o5mB1 GLU 166 HG2 -0.04 -0.05 0.11 -0.04 2.34 2.33 1o5mB1 GLU 166 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1o5mB1 GLU 167 H -0.11 -0.00 -0.23 -0.55 8.60 7.72 1o5mB1 GLU 167 HA -0.02 0.14 0.35 -0.75 4.29 4.01 1o5mB1 GLU 167 HB2 -0.04 0.01 0.04 -0.04 2.09 2.06 1o5mB1 GLU 167 HB3 -0.07 -0.09 0.02 -0.04 1.99 1.80 1o5mB1 GLU 167 HG2 -0.03 0.04 -0.44 -0.04 2.34 1.87 1o5mB1 GLU 167 HG3 -0.02 0.05 -0.06 -0.04 2.34 2.27 1o5mB1 ALA 168 H -0.18 -0.03 -0.27 -0.55 8.40 7.37 1o5mB1 ALA 168 HA -0.05 0.04 0.39 -0.75 4.34 3.97 1o5mB1 ALA 168 HB3 -0.23 0.03 0.10 -0.04 1.41 1.27 1o5mB1 TYR 169 H -0.32 0.54 -0.16 -0.55 8.29 7.80 1o5mB1 TYR 169 HA 0.19 0.02 0.25 -0.75 4.56 4.26 1o5mB1 TYR 169 HB2 -0.35 0.01 0.05 -0.04 3.06 2.73 1o5mB1 TYR 169 HB3 -0.41 0.03 -0.04 -0.04 2.98 2.52 1o5mB1 TYR 169 HD2 -0.43 -0.07 -0.14 -0.04 7.15 6.47 1o5mB1 TYR 169 HE2 -0.16 -0.02 -0.06 -0.04 6.85 6.56 1o5mB1 ASN 170 H 0.08 0.34 -0.44 -0.55 8.53 7.97 1o5mB1 ASN 170 HA 0.17 0.08 0.35 -0.75 4.76 4.59 1o5mB1 ASN 170 HB2 0.05 0.05 0.09 -0.04 2.88 3.03 1o5mB1 ASN 170 HB3 0.06 -0.07 0.02 -0.04 2.79 2.76 1o5mB1 ASN 170 HD21 0.05 -0.08 -0.03 -0.04 7.03 6.93 1o5mB1 ASN 170 HD22 0.03 -0.08 -0.05 -0.04 7.74 7.61 1o5mB1 VAL 171 H 0.09 0.39 -0.44 -0.55 8.24 7.74 1o5mB1 VAL 171 HA 0.06 -0.03 0.37 -0.75 4.13 3.78 1o5mB1 VAL 171 HB 0.11 0.11 0.12 -0.04 2.12 2.42 1o5mB1 VAL 171 HG13 0.16 -0.05 -0.20 -0.04 0.97 0.84 1o5mB1 VAL 171 HG23 0.03 0.02 0.07 -0.04 0.95 1.02 1o5mB1 ILE 172 H 0.19 0.28 -0.21 -0.55 8.25 7.96 1o5mB1 ILE 172 HA 0.16 -0.07 0.25 -0.75 4.18 3.76 1o5mB1 ILE 172 HB 0.17 0.16 0.10 -0.04 1.89 2.29 1o5mB1 ILE 172 HG12 0.25 -0.08 -0.07 -0.04 1.49 1.55 1o5mB1 ILE 172 HG13 0.19 0.05 0.02 -0.04 1.21 1.44 1o5mB1 ILE 172 HG23 0.04 -0.05 -0.24 -0.04 0.93 0.64 1o5mB1 ILE 172 HD13 0.07 0.01 -0.03 -0.04 0.88 0.88 1o5mB1 ASN 173 H -0.05 0.13 0.15 -0.55 8.53 8.22 1o5mB1 ASN 173 HA 0.03 0.18 0.71 -0.75 4.76 4.92 1o5mB1 ASN 173 HB2 -0.04 0.19 0.16 -0.04 2.88 3.14 1o5mB1 ASN 173 HB3 -0.08 -0.06 0.26 -0.04 2.79 2.86 1o5mB1 ASN 173 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 1o5mB1 ASN 173 HD22 -0.04 0.12 0.05 -0.04 7.74 7.83 1o5mB1 ARG 174 H 0.05 0.43 0.11 -0.55 8.46 8.50 1o5mB1 ARG 174 HA 0.01 0.02 0.33 -0.75 4.34 3.95 1o5mB1 ARG 174 HB2 0.05 -0.00 0.11 -0.04 1.90 2.02 1o5mB1 ARG 174 HB3 -0.00 0.08 0.04 -0.04 1.80 1.88 1o5mB1 ARG 174 HG2 -0.09 -0.03 -0.01 -0.04 1.67 1.49 1o5mB1 ARG 174 HG3 0.08 0.11 0.00 -0.04 1.67 1.82 1o5mB1 ARG 174 HD2 0.38 0.02 0.05 -0.04 3.22 3.63 1o5mB1 ARG 174 HD3 0.16 -0.07 0.06 -0.04 3.22 3.33 1o5mB1 GLU 175 H 0.05 0.11 -0.15 -0.55 8.60 8.06 1o5mB1 GLU 175 HA 0.14 0.16 0.52 -0.75 4.29 4.35 1o5mB1 GLU 175 HB2 0.09 0.01 0.05 -0.04 2.09 2.20 1o5mB1 GLU 175 HB3 0.19 0.00 0.04 -0.04 1.99 2.18 1o5mB1 GLU 175 HG2 0.06 0.01 0.04 -0.04 2.34 2.41 1o5mB1 GLU 175 HG3 0.05 0.05 0.01 -0.04 2.34 2.40 1o5mB1 LYS 176 H 0.04 0.11 -0.16 -0.55 8.42 7.86 1o5mB1 LYS 176 HA 0.05 0.13 0.45 -0.75 4.32 4.20 1o5mB1 LYS 176 HB2 -0.04 0.03 0.06 -0.04 1.87 1.89 1o5mB1 LYS 176 HB3 -0.04 0.04 -0.38 -0.04 1.79 1.37 1o5mB1 LYS 176 HG2 0.00 -0.11 -0.00 -0.04 1.46 1.31 1o5mB1 LYS 176 HG3 -0.04 0.17 -0.03 -0.04 1.46 1.51 1o5mB1 LYS 176 HD2 0.01 -0.06 -0.11 -0.04 1.69 1.49 1o5mB1 LYS 176 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1o5mB1 LYS 176 HE2 -0.04 0.42 0.19 -0.04 2.99 3.52 1o5mB1 LYS 176 HE3 -0.02 0.05 -0.11 -0.04 2.99 2.87 1o5mB1 LEU 177 H 0.04 0.46 -0.19 -0.55 8.37 8.14 1o5mB1 LEU 177 HA 0.08 -0.08 0.37 -0.75 4.35 3.97 1o5mB1 LEU 177 HB2 0.00 -0.00 0.04 -0.04 1.64 1.64 1o5mB1 LEU 177 HB3 0.02 0.13 0.09 -0.04 1.64 1.84 1o5mB1 LEU 177 HG 0.03 0.04 -0.29 -0.04 1.64 1.38 1o5mB1 LEU 177 HD13 0.11 -0.04 -0.02 -0.04 0.93 0.95 1o5mB1 LEU 177 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.73 1o5mB1 LEU 178 H 0.12 0.49 -0.16 -0.55 8.37 8.27 1o5mB1 LEU 178 HA 0.06 0.01 0.38 -0.75 4.35 4.04 1o5mB1 LEU 178 HB2 0.04 0.09 0.18 -0.04 1.64 1.91 1o5mB1 LEU 178 HB3 0.31 0.06 0.13 -0.04 1.64 2.10 1o5mB1 LEU 178 HG 0.56 -0.06 -0.17 -0.04 1.64 1.93 1o5mB1 LEU 178 HD13 -0.09 0.01 0.11 -0.04 0.93 0.92 1o5mB1 LEU 178 HD23 -0.40 -0.02 0.00 -0.04 0.89 0.44 1o5mB1 GLN 179 H 0.29 0.34 -0.38 -0.55 8.47 8.17 1o5mB1 GLN 179 HA 0.11 -0.01 0.33 -0.75 4.36 4.03 1o5mB1 GLN 179 HB2 0.05 0.18 0.20 -0.04 2.15 2.54 1o5mB1 GLN 179 HB3 0.04 0.21 0.12 -0.04 2.02 2.35 1o5mB1 GLN 179 HG2 -0.13 -0.03 -0.01 -0.04 2.40 2.20 1o5mB1 GLN 179 HG3 -0.48 -0.04 0.03 -0.04 2.39 1.86 1o5mB1 GLN 179 HE21 -0.08 -0.04 -0.04 -0.04 6.97 6.77 1o5mB1 GLN 179 HE22 -0.16 0.02 -0.04 -0.04 7.69 7.47 1o5mB1 TYR 180 H 0.20 0.55 -0.16 -0.55 8.29 8.33 1o5mB1 TYR 180 HA 0.00 0.01 0.39 -0.75 4.56 4.21 1o5mB1 TYR 180 HB2 -0.02 0.25 0.07 -0.04 3.06 3.33 1o5mB1 TYR 180 HB3 -0.00 0.04 0.09 -0.04 2.98 3.07 1o5mB1 TYR 180 HD2 -0.00 -0.01 -0.12 -0.04 7.15 6.97 1o5mB1 TYR 180 HE2 0.03 -0.09 -0.19 -0.04 6.85 6.55 1o5mB1 LEU 181 H 0.07 0.62 -0.10 -0.55 8.37 8.41 1o5mB1 LEU 181 HA -0.18 -0.05 0.27 -0.75 4.35 3.64 1o5mB1 LEU 181 HB2 -0.11 0.15 0.13 -0.04 1.64 1.76 1o5mB1 LEU 181 HB3 -0.12 -0.05 -0.01 -0.04 1.64 1.42 1o5mB1 LEU 181 HG 0.01 0.20 -0.03 -0.04 1.64 1.79 1o5mB1 LEU 181 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1o5mB1 LEU 181 HD23 -0.13 -0.04 -0.06 -0.04 0.89 0.62 1o5mB1 TYR 182 H 0.11 0.55 -0.26 -0.55 8.29 8.14 1o5mB1 TYR 182 HA -0.05 0.01 0.44 -0.75 4.56 4.20 1o5mB1 TYR 182 HB2 0.00 0.17 0.16 -0.04 3.06 3.35 1o5mB1 TYR 182 HB3 -0.05 -0.04 -0.01 -0.04 2.98 2.83 1o5mB1 TYR 182 HD2 0.12 0.05 -0.04 -0.04 7.15 7.24 1o5mB1 TYR 182 HE2 0.06 0.02 -0.08 -0.04 6.85 6.80 1o5mB1 SER 183 H 0.01 0.45 -0.27 -0.55 8.46 8.11 1o5mB1 SER 183 HA -0.03 0.01 0.41 -0.75 4.49 4.13 1o5mB1 SER 183 HB2 -0.02 -0.13 0.12 -0.04 3.95 3.88 1o5mB1 SER 183 HB3 0.01 0.09 0.14 -0.04 3.93 4.13 1o5mB1 LEU 184 H -0.11 0.36 -0.45 -0.55 8.37 7.63 1o5mB1 LEU 184 HA -0.12 0.05 0.70 -0.75 4.35 4.22 1o5mB1 LEU 184 HB2 0.05 0.15 0.03 -0.04 1.64 1.83 1o5mB1 LEU 184 HB3 -0.06 -0.12 0.02 -0.04 1.64 1.44 1o5mB1 LEU 184 HG -0.57 0.31 -0.14 -0.04 1.64 1.20 1o5mB1 LEU 184 HD13 -0.54 0.01 -0.23 -0.04 0.93 0.12 1o5mB1 LEU 184 HD23 -0.19 -0.03 -0.39 -0.04 0.89 0.23 1o5mB1 LYS 185 H -0.14 0.26 -0.07 -0.55 8.42 7.92 1o5mB1 LYS 185 HA -1.00 0.04 0.49 -0.75 4.32 3.09 1o5mB1 LYS 185 HB2 -0.46 0.02 0.15 -0.04 1.87 1.53 1o5mB1 LYS 185 HB3 -0.17 0.09 0.16 -0.04 1.79 1.82 1o5mB1 LYS 185 HG2 -0.27 -0.01 0.02 -0.04 1.46 1.16 1o5mB1 LYS 185 HG3 -0.32 -0.02 -0.19 -0.04 1.46 0.89 1o5mB1 LYS 185 HD2 -1.27 0.02 0.06 -0.04 1.69 0.45 1o5mB1 LYS 185 HD3 -1.18 0.05 0.05 -0.04 1.68 0.57 1o5mB1 LYS 185 HE2 -0.31 0.13 0.04 -0.04 2.99 2.81 1o5mB1 LYS 185 HE3 -0.35 -0.01 -0.05 -0.04 2.99 2.54 1o5mB1 GLN 186 H -0.53 0.56 0.25 -0.55 8.47 8.21 1o5mB1 GLN 186 HA -0.19 0.26 0.91 -0.75 4.36 4.58 1o5mB1 GLN 186 HB2 -0.32 -0.18 -0.04 -0.04 2.15 1.57 1o5mB1 GLN 186 HB3 -0.18 -0.09 0.06 -0.04 2.02 1.76 1o5mB1 GLN 186 HG2 -0.28 0.17 -0.30 -0.04 2.40 1.95 1o5mB1 GLN 186 HG3 -0.23 -0.13 -0.21 -0.04 2.39 1.77 1o5mB1 GLN 186 HE21 -0.12 -0.06 -0.12 -0.04 6.97 6.63 1o5mB1 GLN 186 HE22 -0.18 0.29 -0.71 -0.04 7.69 7.04 1o5mB1 PRO 187 HA -0.08 0.14 0.42 -0.51 4.44 4.41 1o5mB1 PRO 187 HB2 -0.05 -0.03 0.05 -0.04 2.28 2.21 1o5mB1 PRO 187 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 1o5mB1 PRO 187 HG2 -0.06 0.02 0.08 -0.04 2.03 2.03 1o5mB1 PRO 187 HG3 -0.07 0.09 0.06 -0.04 2.03 2.08 1o5mB1 PRO 187 HD2 -0.09 0.03 0.19 -0.04 3.68 3.77 1o5mB1 PRO 187 HD3 -0.11 0.26 0.22 -0.04 3.65 3.98 1o5mB1 ASP 188 H -0.09 0.07 -0.19 -0.55 8.40 7.64 1o5mB1 ASP 188 HA 0.02 0.17 0.54 -0.75 4.63 4.61 1o5mB1 ASP 188 HB2 0.18 0.03 0.12 -0.04 2.71 3.00 1o5mB1 ASP 188 HB3 0.04 -0.00 0.05 -0.04 2.70 2.75 1o5mB1 GLY 189 H -0.17 0.43 -0.55 -0.55 8.43 7.59 1o5mB1 GLY 189 HA2 -0.11 0.23 0.19 -0.51 4.01 3.82 1o5mB1 GLY 189 HA3 0.03 0.18 0.43 -0.51 4.01 4.14 1o5mB1 SER 190 H -0.55 -0.05 -0.30 -0.55 8.46 7.02 1o5mB1 SER 190 HA -0.58 0.12 0.55 -0.75 4.49 3.83 1o5mB1 SER 190 HB2 -1.21 -0.04 0.06 -0.04 3.95 2.71 1o5mB1 SER 190 HB3 -3.05 0.02 -0.06 -0.04 3.93 0.81 1o5mB1 PHE 191 H -0.24 0.12 0.12 -0.55 8.34 7.78 1o5mB1 PHE 191 HA -0.22 0.37 0.67 -0.75 4.62 4.69 1o5mB1 PHE 191 HB2 -0.13 -0.22 -0.17 -0.04 3.15 2.58 1o5mB1 PHE 191 HB3 -0.15 0.17 -0.11 -0.04 3.06 2.94 1o5mB1 PHE 191 HD2 -0.13 -0.07 -0.19 -0.04 7.28 6.85 1o5mB1 PHE 191 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.24 1o5mB1 PHE 191 HZ -0.69 0.08 -0.12 -0.04 7.32 6.55 1o5mB1 LEU 192 H -0.08 0.48 0.12 -0.55 8.37 8.35 1o5mB1 LEU 192 HA -0.10 0.08 0.53 -0.75 4.35 4.10 1o5mB1 LEU 192 HB2 -0.13 -0.02 -0.05 -0.04 1.64 1.40 1o5mB1 LEU 192 HB3 -0.17 -0.02 0.02 -0.04 1.64 1.42 1o5mB1 LEU 192 HG -0.13 0.20 0.01 -0.04 1.64 1.67 1o5mB1 LEU 192 HD13 -0.12 -0.02 0.06 -0.04 0.93 0.81 1o5mB1 LEU 192 HD23 -0.12 0.03 -0.07 -0.04 0.89 0.70 1o5mB1 MET 193 H -0.10 0.54 0.23 -0.55 8.47 8.59 1o5mB1 MET 193 HA -0.05 0.03 0.55 -0.75 4.52 4.29 1o5mB1 MET 193 HB2 -0.01 -0.01 0.16 -0.04 2.15 2.25 1o5mB1 MET 193 HB3 -0.33 -0.11 0.06 -0.04 2.03 1.61 1o5mB1 MET 193 HG2 0.05 0.17 0.02 -0.04 2.63 2.83 1o5mB1 MET 193 HG3 0.16 -0.04 -0.01 -0.04 2.56 2.62 1o5mB1 MET 193 HE3 0.28 -0.01 -0.02 -0.04 2.10 2.31 1o5mB1 HIS 194 H -0.25 0.21 -0.00 -0.55 8.41 7.82 1o5mB1 HIS 194 HA 0.04 0.17 0.32 -0.75 4.63 4.40 1o5mB1 HIS 194 HB2 0.14 0.27 0.19 -0.04 3.26 3.82 1o5mB1 HIS 194 HB3 -0.17 -0.08 0.04 -0.04 3.20 2.95 1o5mB1 HIS 194 HD2 -0.12 -0.14 -0.12 -0.04 6.97 6.55 1o5mB1 HIS 194 HE1 0.11 0.07 -0.19 -0.04 7.75 7.70 1o5mB1 VAL 195 H 0.19 0.24 0.08 -0.55 8.24 8.19 1o5mB1 VAL 195 HA -0.06 0.08 0.50 -0.75 4.13 3.90 1o5mB1 VAL 195 HB 0.08 -0.01 0.13 -0.04 2.12 2.28 1o5mB1 VAL 195 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1o5mB1 VAL 195 HG23 0.07 0.04 0.03 -0.04 0.95 1.05 1o5mB1 GLY 196 H -0.09 0.18 0.23 -0.55 8.43 8.20 1o5mB1 GLY 196 HA2 -0.05 0.01 0.36 -0.51 4.01 3.82 1o5mB1 GLY 196 HA3 0.00 0.07 0.50 -0.51 4.01 4.08 1o5mB1 GLY 197 H -0.37 0.37 -0.16 -0.55 8.43 7.73 1o5mB1 GLY 197 HA2 -0.19 0.20 0.79 -0.51 4.01 4.29 1o5mB1 GLY 197 HA3 -0.88 -0.09 0.26 -0.51 4.01 2.78 1o5mB1 GLU 198 H -0.02 0.06 0.17 -0.55 8.60 8.27 1o5mB1 GLU 198 HA -0.03 0.23 0.67 -0.75 4.29 4.41 1o5mB1 GLU 198 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 1o5mB1 GLU 198 HB3 0.05 0.04 0.07 -0.04 1.99 2.11 1o5mB1 GLU 198 HG2 0.08 -0.05 -0.21 -0.04 2.34 2.12 1o5mB1 GLU 198 HG3 0.09 0.02 -0.05 -0.04 2.34 2.36 1o5mB1 VAL 199 H 0.00 0.22 0.21 -0.55 8.24 8.12 1o5mB1 VAL 199 HA -0.05 0.24 1.06 -0.75 4.13 4.63 1o5mB1 VAL 199 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 1o5mB1 VAL 199 HG13 -0.29 0.02 -0.12 -0.04 0.97 0.54 1o5mB1 VAL 199 HG23 -0.13 0.05 -0.21 -0.04 0.95 0.62 1o5mB1 ASP 200 H 0.03 0.35 0.28 -0.55 8.40 8.51 1o5mB1 ASP 200 HA 0.27 0.32 0.42 -0.75 4.63 4.88 1o5mB1 ASP 200 HB2 -0.12 -0.04 0.23 -0.04 2.71 2.74 1o5mB1 ASP 200 HB3 0.03 0.17 0.10 -0.04 2.70 2.96 1o5mB1 VAL 201 H 0.13 0.57 0.33 -0.55 8.24 8.71 1o5mB1 VAL 201 HA 0.49 0.08 0.33 -0.75 4.13 4.27 1o5mB1 VAL 201 HB 0.20 -0.05 0.00 -0.04 2.12 2.22 1o5mB1 VAL 201 HG13 0.16 0.00 -0.02 -0.04 0.97 1.06 1o5mB1 VAL 201 HG23 -0.03 0.03 0.09 -0.04 0.95 0.99 1o5mB1 ARG 202 H 0.25 0.06 -0.41 -0.55 8.46 7.80 1o5mB1 ARG 202 HA 0.19 0.10 0.36 -0.75 4.34 4.23 1o5mB1 ARG 202 HB2 0.19 -0.00 -0.00 -0.04 1.90 2.04 1o5mB1 ARG 202 HB3 0.18 0.03 -0.04 -0.04 1.80 1.93 1o5mB1 ARG 202 HG2 0.03 0.06 -0.05 -0.04 1.67 1.67 1o5mB1 ARG 202 HG3 0.33 -0.07 -0.03 -0.04 1.67 1.86 1o5mB1 ARG 202 HD2 0.08 0.03 -0.05 -0.04 3.22 3.24 1o5mB1 ARG 202 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.04 1o5mB1 SER 203 H 0.11 0.36 -0.13 -0.55 8.46 8.26 1o5mB1 SER 203 HA 0.03 0.01 0.35 -0.75 4.49 4.13 1o5mB1 SER 203 HB2 0.01 0.15 -0.19 -0.04 3.95 3.89 1o5mB1 SER 203 HB3 0.03 -0.10 -0.08 -0.04 3.93 3.74 1o5mB1 ALA 204 H 0.10 0.19 -0.25 -0.55 8.40 7.90 1o5mB1 ALA 204 HA -0.01 0.10 0.38 -0.75 4.34 4.06 1o5mB1 ALA 204 HB3 0.19 0.04 0.04 -0.04 1.41 1.64 1o5mB1 TYR 205 H 0.17 0.33 -0.18 -0.55 8.29 8.06 1o5mB1 TYR 205 HA -0.07 0.06 0.49 -0.75 4.56 4.28 1o5mB1 TYR 205 HB2 -0.03 0.20 0.15 -0.04 3.06 3.34 1o5mB1 TYR 205 HB3 -0.01 0.01 0.15 -0.04 2.98 3.10 1o5mB1 TYR 205 HD2 -0.09 -0.04 -0.10 -0.04 7.15 6.87 1o5mB1 TYR 205 HE2 -0.04 0.05 -0.10 -0.04 6.85 6.72 1o5mB1 CYS 206 H 0.00 0.60 -0.03 -0.55 8.50 8.52 1o5mB1 CYS 206 HA -0.28 0.02 0.40 -0.75 4.58 3.97 1o5mB1 CYS 206 HB2 -0.01 0.04 0.09 -0.04 2.97 3.04 1o5mB1 CYS 206 HB3 0.04 0.06 -0.01 -0.04 2.97 3.02 1o5mB1 ALA 207 H -0.17 0.52 -0.30 -0.55 8.40 7.90 1o5mB1 ALA 207 HA -0.12 0.01 0.41 -0.75 4.34 3.88 1o5mB1 ALA 207 HB3 -0.58 0.02 0.05 -0.04 1.41 0.87 1o5mB1 ALA 208 H -0.17 0.62 -0.05 -0.55 8.40 8.25 1o5mB1 ALA 208 HA -0.33 0.00 0.33 -0.75 4.34 3.59 1o5mB1 ALA 208 HB3 -0.38 0.01 0.10 -0.04 1.41 1.10 1o5mB1 SER 209 H -0.17 0.54 -0.38 -0.55 8.46 7.91 1o5mB1 SER 209 HA 0.17 0.03 0.41 -0.75 4.49 4.35 1o5mB1 SER 209 HB2 -0.41 0.07 0.04 -0.04 3.95 3.61 1o5mB1 SER 209 HB3 0.01 0.04 0.13 -0.04 3.93 4.06 1o5mB1 VAL 210 H -0.01 0.51 -0.03 -0.55 8.24 8.16 1o5mB1 VAL 210 HA -0.07 0.04 0.39 -0.75 4.13 3.74 1o5mB1 VAL 210 HB -0.03 -0.05 -0.01 -0.04 2.12 1.99 1o5mB1 VAL 210 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.89 1o5mB1 VAL 210 HG23 0.00 0.04 -0.02 -0.04 0.95 0.94 1o5mB1 ALA 211 H 0.02 0.56 -0.27 -0.55 8.40 8.17 1o5mB1 ALA 211 HA -0.02 0.03 0.34 -0.75 4.34 3.94 1o5mB1 ALA 211 HB3 0.15 0.00 -0.07 -0.04 1.41 1.46 1o5mB1 SER 212 H 0.04 0.48 -0.20 -0.55 8.46 8.24 1o5mB1 SER 212 HA 0.04 0.03 0.50 -0.75 4.49 4.30 1o5mB1 SER 212 HB2 0.10 -0.03 0.03 -0.04 3.95 4.02 1o5mB1 SER 212 HB3 0.05 0.00 0.11 -0.04 3.93 4.05 1o5mB1 LEU 213 H -0.04 0.51 -0.09 -0.55 8.37 8.21 1o5mB1 LEU 213 HA -0.16 -0.00 0.31 -0.75 4.35 3.75 1o5mB1 LEU 213 HB2 -0.18 0.07 0.08 -0.04 1.64 1.57 1o5mB1 LEU 213 HB3 -0.20 -0.02 -0.12 -0.04 1.64 1.26 1o5mB1 LEU 213 HG -0.54 0.03 0.03 -0.04 1.64 1.12 1o5mB1 LEU 213 HD13 -0.27 -0.02 -0.14 -0.04 0.93 0.46 1o5mB1 LEU 213 HD23 -0.53 -0.02 -0.01 -0.04 0.89 0.28 1o5mB1 THR 214 H -0.22 0.38 -0.33 -0.55 8.28 7.56 1o5mB1 THR 214 HA -1.15 0.15 0.65 -0.75 4.39 3.29 1o5mB1 THR 214 HB -0.49 -0.04 0.06 -0.04 4.32 3.81 1o5mB1 THR 214 HG23 -0.59 -0.03 -0.04 -0.04 1.22 0.52 1o5mB1 ASN 215 H -0.08 0.25 -0.49 -0.55 8.53 7.67 1o5mB1 ASN 215 HA -0.01 -0.04 0.35 -0.75 4.76 4.31 1o5mB1 ASN 215 HB2 0.04 -0.03 -0.29 -0.04 2.88 2.56 1o5mB1 ASN 215 HB3 0.04 0.31 0.04 -0.04 2.79 3.14 1o5mB1 ASN 215 HD21 -0.00 -0.17 0.10 -0.04 7.03 6.92 1o5mB1 ASN 215 HD22 0.01 0.47 0.15 -0.04 7.74 8.34 1o5mB1 ILE 216 H -0.03 0.45 0.05 -0.55 8.25 8.17 1o5mB1 ILE 216 HA -0.05 0.25 0.90 -0.75 4.18 4.53 1o5mB1 ILE 216 HB -0.04 -0.08 0.20 -0.04 1.89 1.92 1o5mB1 ILE 216 HG12 -0.05 0.09 -0.03 -0.04 1.49 1.45 1o5mB1 ILE 216 HG13 -0.03 -0.05 -0.18 -0.04 1.21 0.91 1o5mB1 ILE 216 HG23 -0.05 0.04 -0.15 -0.04 0.93 0.73 1o5mB1 ILE 216 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 1o5mB1 ILE 217 H 0.01 0.16 -0.12 -0.55 8.25 7.75 1o5mB1 ILE 217 HA 0.01 0.03 0.55 -0.75 4.18 4.02 1o5mB1 ILE 217 HB 0.08 0.03 0.07 -0.04 1.89 2.03 1o5mB1 ILE 217 HG12 0.29 -0.04 -0.18 -0.04 1.49 1.52 1o5mB1 ILE 217 HG13 0.09 0.09 -0.29 -0.04 1.21 1.06 1o5mB1 ILE 217 HG23 0.20 0.01 -0.16 -0.04 0.93 0.93 1o5mB1 ILE 217 HD13 0.12 0.01 -0.10 -0.04 0.88 0.87 1o5mB1 THR 218 H -0.05 0.10 0.23 -0.55 8.28 8.01 1o5mB1 THR 218 HA 0.00 0.23 0.65 -0.75 4.39 4.52 1o5mB1 THR 218 HB 0.06 0.01 0.12 -0.04 4.32 4.47 1o5mB1 THR 218 HG23 -0.01 0.08 -0.01 -0.04 1.22 1.24 1o5mB1 PRO 219 HA 0.05 0.12 0.32 -0.51 4.44 4.43 1o5mB1 PRO 219 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 1o5mB1 PRO 219 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 1o5mB1 PRO 219 HG2 0.02 0.05 0.08 -0.04 2.03 2.13 1o5mB1 PRO 219 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 1o5mB1 PRO 219 HD2 0.04 0.08 0.17 -0.04 3.68 3.93 1o5mB1 PRO 219 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 1o5mB1 ASP 220 H 0.07 0.08 -0.29 -0.55 8.40 7.71 1o5mB1 ASP 220 HA 0.05 0.20 0.90 -0.75 4.63 5.03 1o5mB1 ASP 220 HB2 0.06 0.03 0.08 -0.04 2.71 2.83 1o5mB1 ASP 220 HB3 0.05 0.00 -0.05 -0.04 2.70 2.66 1o5mB1 LEU 221 H -0.02 0.21 -0.20 -0.55 8.37 7.81 1o5mB1 LEU 221 HA -0.35 0.10 0.38 -0.75 4.35 3.72 1o5mB1 LEU 221 HB2 -0.36 -0.05 0.15 -0.04 1.64 1.34 1o5mB1 LEU 221 HB3 -0.30 0.06 0.11 -0.04 1.64 1.46 1o5mB1 LEU 221 HG -1.58 0.01 -0.29 -0.04 1.64 -0.26 1o5mB1 LEU 221 HD13 -0.70 0.01 -0.03 -0.04 0.93 0.18 1o5mB1 LEU 221 HD23 -0.34 0.01 -0.05 -0.04 0.89 0.48 1o5mB1 PHE 222 H 0.05 0.14 -0.31 -0.55 8.34 7.67 1o5mB1 PHE 222 HA 0.12 0.31 0.81 -0.75 4.62 5.11 1o5mB1 PHE 222 HB2 0.05 0.05 0.01 -0.04 3.15 3.22 1o5mB1 PHE 222 HB3 0.09 -0.11 0.14 -0.04 3.06 3.14 1o5mB1 PHE 222 HD2 0.17 0.03 -0.07 -0.04 7.28 7.37 1o5mB1 PHE 222 HE2 -0.26 -0.02 -0.13 -0.04 7.38 6.93 1o5mB1 PHE 222 HZ -0.18 0.05 -0.51 -0.04 7.32 6.64 1o5mB1 GLU 223 H 0.03 0.47 -0.42 -0.55 8.60 8.13 1o5mB1 GLU 223 HA 0.08 -0.02 0.43 -0.75 4.29 4.02 1o5mB1 GLU 223 HB2 0.03 0.06 0.18 -0.04 2.09 2.32 1o5mB1 GLU 223 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 1o5mB1 GLU 223 HG2 0.03 0.00 0.03 -0.04 2.34 2.36 1o5mB1 GLU 223 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 1o5mB1 GLY 224 H 0.07 0.10 0.22 -0.55 8.43 8.28 1o5mB1 GLY 224 HA2 0.07 -0.05 0.37 -0.51 4.01 3.89 1o5mB1 GLY 224 HA3 0.05 0.24 0.43 -0.51 4.01 4.22 1o5mB1 THR 225 H 0.15 0.53 -0.54 -0.55 8.28 7.88 1o5mB1 THR 225 HA 0.21 0.17 0.34 -0.75 4.39 4.36 1o5mB1 THR 225 HB 0.29 0.02 0.11 -0.04 4.32 4.70 1o5mB1 THR 225 HG23 0.31 -0.03 -0.07 -0.04 1.22 1.39 1o5mB1 ALA 226 H 0.13 0.20 -0.05 -0.55 8.40 8.13 1o5mB1 ALA 226 HA 0.08 0.06 0.33 -0.75 4.34 4.06 1o5mB1 ALA 226 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1o5mB1 GLU 227 H 0.11 0.09 -0.40 -0.55 8.60 7.85 1o5mB1 GLU 227 HA 0.03 0.09 0.44 -0.75 4.29 4.10 1o5mB1 GLU 227 HB2 0.09 0.14 0.10 -0.04 2.09 2.38 1o5mB1 GLU 227 HB3 0.05 0.02 0.02 -0.04 1.99 2.03 1o5mB1 GLU 227 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 1o5mB1 GLU 227 HG3 0.03 0.03 0.00 -0.04 2.34 2.36 1o5mB1 TRP 228 H 0.28 0.48 -0.12 -0.55 7.97 8.06 1o5mB1 TRP 228 HA -0.01 0.04 0.43 -0.75 4.62 4.32 1o5mB1 TRP 228 HB2 0.00 0.32 0.11 -0.04 3.23 3.61 1o5mB1 TRP 228 HB3 0.03 0.09 -0.02 -0.04 3.23 3.28 1o5mB1 TRP 228 HD1 -0.02 0.10 -0.03 -0.04 7.22 7.24 1o5mB1 TRP 228 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.08 1o5mB1 TRP 228 HE3 0.03 0.11 -0.30 -0.04 7.59 7.39 1o5mB1 TRP 228 HZ2 -0.04 -0.00 -0.05 -0.04 7.44 7.31 1o5mB1 TRP 228 HZ3 0.01 -0.08 -0.16 -0.04 7.13 6.86 1o5mB1 TRP 228 HH2 -0.05 -0.03 -0.11 -0.04 7.19 6.96 1o5mB1 ILE 229 H 0.25 0.55 -0.17 -0.55 8.25 8.34 1o5mB1 ILE 229 HA -0.12 -0.02 0.40 -0.75 4.18 3.69 1o5mB1 ILE 229 HB 0.07 0.11 0.07 -0.04 1.89 2.11 1o5mB1 ILE 229 HG12 0.32 -0.11 0.00 -0.04 1.49 1.66 1o5mB1 ILE 229 HG13 0.42 0.17 0.04 -0.04 1.21 1.80 1o5mB1 ILE 229 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1o5mB1 ILE 229 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.84 1o5mB1 ALA 230 H -0.03 0.50 -0.25 -0.55 8.40 8.08 1o5mB1 ALA 230 HA -0.10 -0.04 0.32 -0.75 4.34 3.77 1o5mB1 ALA 230 HB3 -0.04 0.07 0.11 -0.04 1.41 1.50 1o5mB1 ARG 231 H -0.24 0.33 -0.49 -0.55 8.46 7.51 1o5mB1 ARG 231 HA -0.17 0.07 0.49 -0.75 4.34 3.97 1o5mB1 ARG 231 HB2 -0.50 0.23 0.12 -0.04 1.90 1.72 1o5mB1 ARG 231 HB3 -0.28 -0.13 0.08 -0.04 1.80 1.43 1o5mB1 ARG 231 HG2 -0.11 -0.06 0.04 -0.04 1.67 1.50 1o5mB1 ARG 231 HG3 -0.12 0.20 0.07 -0.04 1.67 1.78 1o5mB1 ARG 231 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1o5mB1 ARG 231 HD3 -0.11 0.02 0.01 -0.04 3.22 3.11 1o5mB1 CYS 232 H -0.39 0.50 -0.43 -0.55 8.50 7.63 1o5mB1 CYS 232 HA -0.35 -0.05 0.46 -0.75 4.58 3.89 1o5mB1 CYS 232 HB2 -0.32 0.20 0.06 -0.04 2.97 2.88 1o5mB1 CYS 232 HB3 -0.31 -0.01 -0.02 -0.04 2.97 2.59 1o5mB1 GLN 233 H -0.21 0.40 -0.36 -0.55 8.47 7.76 1o5mB1 GLN 233 HA -0.26 0.10 0.62 -0.75 4.36 4.07 1o5mB1 GLN 233 HB2 -0.16 -0.06 0.03 -0.04 2.15 1.92 1o5mB1 GLN 233 HB3 -0.13 0.13 0.15 -0.04 2.02 2.13 1o5mB1 GLN 233 HG2 -0.16 0.03 -0.16 -0.04 2.40 2.07 1o5mB1 GLN 233 HG3 -0.23 0.12 -0.19 -0.04 2.39 2.06 1o5mB1 GLN 233 HE21 -0.06 0.13 0.08 -0.04 6.97 7.08 1o5mB1 GLN 233 HE22 -0.12 0.48 0.06 -0.04 7.69 8.07 1o5mB1 ASN 234 H -0.32 0.30 0.20 -0.55 8.53 8.17 1o5mB1 ASN 234 HA -0.08 0.30 0.87 -0.75 4.76 5.10 1o5mB1 ASN 234 HB2 -0.02 -0.07 0.12 -0.04 2.88 2.87 1o5mB1 ASN 234 HB3 -0.18 0.17 -0.06 -0.04 2.79 2.68 1o5mB1 ASN 234 HD21 -0.72 -0.18 0.01 -0.04 7.03 6.10 1o5mB1 ASN 234 HD22 -0.22 0.17 -0.12 -0.04 7.74 7.53 1o5mB1 TRP 235 H 0.19 0.18 0.13 -0.55 7.97 7.92 1o5mB1 TRP 235 HA -0.04 0.13 0.32 -0.75 4.62 4.28 1o5mB1 TRP 235 HB2 -0.01 0.04 0.08 -0.04 3.23 3.30 1o5mB1 TRP 235 HB3 -0.03 0.04 0.13 -0.04 3.23 3.33 1o5mB1 TRP 235 HD1 -0.04 0.04 0.08 -0.04 7.22 7.26 1o5mB1 TRP 235 HE1 -0.02 0.05 -0.02 -0.04 10.20 10.16 1o5mB1 TRP 235 HE3 0.02 0.04 -0.21 -0.04 7.59 7.40 1o5mB1 TRP 235 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.41 1o5mB1 TRP 235 HZ3 0.04 0.03 -0.04 -0.04 7.13 7.11 1o5mB1 TRP 235 HH2 0.04 0.00 -0.02 -0.04 7.19 7.18 1o5mB1 GLU 236 H -1.02 -0.01 -0.38 -0.55 8.60 6.64 1o5mB1 GLU 236 HA -0.33 0.17 0.52 -0.75 4.29 3.90 1o5mB1 GLU 236 HB2 -0.77 -0.12 -0.01 -0.04 2.09 1.14 1o5mB1 GLU 236 HB3 -0.21 0.05 0.07 -0.04 1.99 1.86 1o5mB1 GLU 236 HG2 -1.73 0.08 0.01 -0.04 2.34 0.66 1o5mB1 GLU 236 HG3 -2.45 -0.05 0.01 -0.04 2.34 -0.18 1o5mB1 GLY 237 H -0.33 0.48 -0.20 -0.55 8.43 7.84 1o5mB1 GLY 237 HA2 -0.12 0.00 0.19 -0.51 4.01 3.57 1o5mB1 GLY 237 HA3 -0.02 0.31 0.59 -0.51 4.01 4.38 1o5mB1 GLY 238 H -1.06 -0.05 -0.40 -0.55 8.43 6.38 1o5mB1 GLY 238 HA2 -0.85 0.21 0.64 -0.51 4.01 3.50 1o5mB1 GLY 238 HA3 -2.50 -0.03 0.22 -0.51 4.01 1.19 1o5mB1 ILE 239 H -0.70 0.15 0.14 -0.55 8.25 7.29 1o5mB1 ILE 239 HA -0.33 0.34 0.83 -0.75 4.18 4.27 1o5mB1 ILE 239 HB -0.19 -0.14 -0.03 -0.04 1.89 1.49 1o5mB1 ILE 239 HG12 -0.21 0.10 -0.29 -0.04 1.49 1.05 1o5mB1 ILE 239 HG13 -0.26 -0.09 -0.36 -0.04 1.21 0.46 1o5mB1 ILE 239 HG23 -0.15 0.02 -0.27 -0.04 0.93 0.48 1o5mB1 ILE 239 HD13 -0.12 0.02 -0.09 -0.04 0.88 0.64 1o5mB1 GLY 240 H -0.25 0.66 0.15 -0.55 8.43 8.44 1o5mB1 GLY 240 HA2 -0.10 0.12 0.73 -0.51 4.01 4.24 1o5mB1 GLY 240 HA3 -0.19 0.16 0.14 -0.51 4.01 3.62 1o5mB1 GLY 241 H -0.46 0.15 0.13 -0.55 8.43 7.71 1o5mB1 GLY 241 HA2 -1.21 -0.07 0.46 -0.51 4.01 2.68 1o5mB1 GLY 241 HA3 -1.00 0.02 0.36 -0.51 4.01 2.88 1o5mB1 VAL 242 H -0.22 0.19 -0.04 -0.55 8.24 7.62 1o5mB1 VAL 242 HA -0.10 0.17 0.56 -0.75 4.13 4.00 1o5mB1 VAL 242 HB 0.08 0.11 0.08 -0.04 2.12 2.34 1o5mB1 VAL 242 HG13 0.14 -0.05 -0.11 -0.04 0.97 0.90 1o5mB1 VAL 242 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.75 1o5mB1 PRO 243 HA -0.24 0.13 0.47 -0.51 4.44 4.29 1o5mB1 PRO 243 HB2 -0.13 -0.04 0.06 -0.04 2.28 2.12 1o5mB1 PRO 243 HB3 -0.21 0.19 0.04 -0.04 2.02 2.00 1o5mB1 PRO 243 HG2 -0.46 0.04 0.00 -0.04 2.03 1.57 1o5mB1 PRO 243 HG3 -0.68 0.09 -0.28 -0.04 2.03 1.12 1o5mB1 PRO 243 HD2 -0.07 0.07 0.13 -0.04 3.68 3.77 1o5mB1 PRO 243 HD3 -0.68 0.10 0.09 -0.04 3.65 3.12 1o5mB1 GLY 244 H -0.10 0.24 0.16 -0.55 8.43 8.18 1o5mB1 GLY 244 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 1o5mB1 GLY 244 HA3 -0.02 0.18 0.78 -0.51 4.01 4.44 1o5mB1 MET 245 H -0.09 0.43 -0.16 -0.55 8.47 8.10 1o5mB1 MET 245 HA -0.00 0.11 0.62 -0.75 4.52 4.50 1o5mB1 MET 245 HB2 -0.13 0.05 0.14 -0.04 2.15 2.17 1o5mB1 MET 245 HB3 -0.07 -0.02 0.09 -0.04 2.03 1.99 1o5mB1 MET 245 HG2 -0.04 0.11 -0.10 -0.04 2.63 2.55 1o5mB1 MET 245 HG3 -0.07 -0.07 0.03 -0.04 2.56 2.41 1o5mB1 MET 245 HE3 0.01 -0.00 0.04 -0.04 2.10 2.11 1o5mB1 GLU 246 H 0.02 0.09 0.16 -0.55 8.60 8.32 1o5mB1 GLU 246 HA -0.04 0.02 0.38 -0.75 4.29 3.89 1o5mB1 GLU 246 HB2 0.09 0.04 0.13 -0.04 2.09 2.30 1o5mB1 GLU 246 HB3 0.07 -0.05 0.08 -0.04 1.99 2.04 1o5mB1 GLU 246 HG2 0.06 0.20 -0.17 -0.04 2.34 2.39 1o5mB1 GLU 246 HG3 0.05 -0.04 0.06 -0.04 2.34 2.38 1o5mB1 ALA 247 H -0.25 0.05 0.09 -0.55 8.40 7.74 1o5mB1 ALA 247 HA -0.32 0.15 -0.02 -0.75 4.34 3.40 1o5mB1 ALA 247 HB3 -0.88 -0.02 -0.08 -0.04 1.41 0.40 1o5mB1 HIS 248 H -0.05 0.70 0.31 -0.55 8.41 8.81 1o5mB1 HIS 248 HA 0.19 0.36 0.94 -0.75 4.63 5.36 1o5mB1 HIS 248 HB2 0.13 0.11 -0.20 -0.04 3.26 3.27 1o5mB1 HIS 248 HB3 0.21 -0.15 0.07 -0.04 3.20 3.28 1o5mB1 HIS 248 HD2 0.06 0.07 -0.09 -0.04 6.97 6.96 1o5mB1 HIS 248 HE1 0.20 0.02 0.02 -0.04 7.75 7.95 1o5mB1 GLY 249 H -0.46 0.54 0.30 -0.55 8.43 8.26 1o5mB1 GLY 249 HA2 0.32 0.13 0.39 -0.51 4.01 4.34 1o5mB1 GLY 249 HA3 -0.03 0.08 0.29 -0.51 4.01 3.84 1o5mB1 GLY 250 H 0.37 0.09 -0.05 -0.55 8.43 8.29 1o5mB1 GLY 250 HA2 -0.71 0.13 0.47 -0.51 4.01 3.39 1o5mB1 GLY 250 HA3 -0.61 0.04 0.26 -0.51 4.01 3.20 1o5mB1 TYR 251 H -0.08 0.06 -0.26 -0.55 8.29 7.46 1o5mB1 TYR 251 HA -0.08 0.04 0.38 -0.75 4.56 4.15 1o5mB1 TYR 251 HB2 -0.05 0.18 -0.04 -0.04 3.06 3.11 1o5mB1 TYR 251 HB3 -0.06 0.14 -0.34 -0.04 2.98 2.67 1o5mB1 TYR 251 HD2 -0.05 0.02 -0.02 -0.04 7.15 7.06 1o5mB1 TYR 251 HE2 -0.10 0.01 -0.01 -0.04 6.85 6.71 1o5mB1 THR 252 H 0.08 0.48 -0.10 -0.55 8.28 8.20 1o5mB1 THR 252 HA -0.08 0.02 0.45 -0.75 4.39 4.03 1o5mB1 THR 252 HB 0.15 0.10 0.14 -0.04 4.32 4.67 1o5mB1 THR 252 HG23 -0.05 0.01 0.00 -0.04 1.22 1.14 1o5mB1 PHE 253 H 0.18 0.45 -0.19 -0.55 8.34 8.23 1o5mB1 PHE 253 HA -0.03 0.05 0.41 -0.75 4.62 4.29 1o5mB1 PHE 253 HB2 0.13 0.38 0.25 -0.04 3.15 3.87 1o5mB1 PHE 253 HB3 0.15 -0.02 0.19 -0.04 3.06 3.33 1o5mB1 PHE 253 HD2 -0.04 -0.03 -0.14 -0.04 7.28 7.03 1o5mB1 PHE 253 HE2 -0.08 0.13 -0.06 -0.04 7.38 7.33 1o5mB1 PHE 253 HZ 0.38 0.21 -0.09 -0.04 7.32 7.79 1o5mB1 CYS 254 H -0.01 0.33 -0.25 -0.55 8.50 8.03 1o5mB1 CYS 254 HA -0.61 0.05 0.29 -0.75 4.58 3.56 1o5mB1 CYS 254 HB2 0.04 0.05 0.02 -0.04 2.97 3.04 1o5mB1 CYS 254 HB3 0.08 0.02 -0.13 -0.04 2.97 2.90 1o5mB1 GLY 255 H -0.05 0.51 -0.24 -0.55 8.43 8.09 1o5mB1 GLY 255 HA2 0.01 0.01 0.37 -0.51 4.01 3.88 1o5mB1 GLY 255 HA3 -0.05 0.06 0.26 -0.51 4.01 3.77 1o5mB1 LEU 256 H -0.14 0.65 -0.02 -0.55 8.37 8.31 1o5mB1 LEU 256 HA -0.09 -0.00 0.40 -0.75 4.35 3.90 1o5mB1 LEU 256 HB2 -0.08 -0.01 0.09 -0.04 1.64 1.59 1o5mB1 LEU 256 HB3 -0.17 0.12 0.13 -0.04 1.64 1.68 1o5mB1 LEU 256 HG -0.11 -0.01 -0.23 -0.04 1.64 1.26 1o5mB1 LEU 256 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 1o5mB1 LEU 256 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 1o5mB1 ALA 257 H -0.47 0.84 -0.05 -0.55 8.40 8.17 1o5mB1 ALA 257 HA -0.23 -0.02 0.36 -0.75 4.34 3.70 1o5mB1 ALA 257 HB3 -0.74 0.02 0.07 -0.04 1.41 0.72 1o5mB1 ALA 258 H -0.10 0.45 -0.40 -0.55 8.40 7.80 1o5mB1 ALA 258 HA -0.00 0.04 0.42 -0.75 4.34 4.04 1o5mB1 ALA 258 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1o5mB1 LEU 259 H -0.06 0.50 -0.15 -0.55 8.37 8.12 1o5mB1 LEU 259 HA -0.03 0.01 0.33 -0.75 4.35 3.91 1o5mB1 LEU 259 HB2 -0.05 0.14 0.11 -0.04 1.64 1.81 1o5mB1 LEU 259 HB3 -0.02 -0.15 -0.35 -0.04 1.64 1.08 1o5mB1 LEU 259 HG -0.02 0.20 -0.00 -0.04 1.64 1.78 1o5mB1 LEU 259 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.70 1o5mB1 LEU 259 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1o5mB1 VAL 260 H -0.06 0.63 -0.18 -0.55 8.24 8.07 1o5mB1 VAL 260 HA -0.01 -0.08 0.35 -0.75 4.13 3.64 1o5mB1 VAL 260 HB -0.06 0.16 0.12 -0.04 2.12 2.31 1o5mB1 VAL 260 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1o5mB1 VAL 260 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 1o5mB1 ILE 261 H -0.06 0.43 -0.28 -0.55 8.25 7.79 1o5mB1 ILE 261 HA -0.01 0.02 0.41 -0.75 4.18 3.85 1o5mB1 ILE 261 HB -0.11 0.12 0.13 -0.04 1.89 1.99 1o5mB1 ILE 261 HG12 -0.14 -0.08 -0.02 -0.04 1.49 1.21 1o5mB1 ILE 261 HG13 -0.11 0.26 0.08 -0.04 1.21 1.40 1o5mB1 ILE 261 HG23 -0.05 0.02 -0.10 -0.04 0.93 0.75 1o5mB1 ILE 261 HD13 -0.11 -0.00 -0.25 -0.04 0.88 0.47 1o5mB1 LEU 262 H -0.07 0.41 -0.22 -0.55 8.37 7.93 1o5mB1 LEU 262 HA -0.05 0.11 0.52 -0.75 4.35 4.18 1o5mB1 LEU 262 HB2 -0.05 -0.05 0.05 -0.04 1.64 1.55 1o5mB1 LEU 262 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.59 1o5mB1 LEU 262 HG -0.24 0.21 0.01 -0.04 1.64 1.57 1o5mB1 LEU 262 HD13 -0.09 -0.04 -0.10 -0.04 0.93 0.66 1o5mB1 LEU 262 HD23 -0.50 0.00 -0.07 -0.04 0.89 0.29 1o5mB1 LYS 263 H -0.01 0.27 -0.55 -0.55 8.42 7.58 1o5mB1 LYS 263 HA 0.01 -0.02 0.32 -0.75 4.32 3.88 1o5mB1 LYS 263 HB2 0.02 0.18 0.11 -0.04 1.87 2.13 1o5mB1 LYS 263 HB3 0.02 -0.09 0.19 -0.04 1.79 1.87 1o5mB1 LYS 263 HG2 0.03 0.11 -0.02 -0.04 1.46 1.53 1o5mB1 LYS 263 HG3 0.02 0.10 -0.34 -0.04 1.46 1.20 1o5mB1 LYS 263 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.64 1o5mB1 LYS 263 HD3 0.03 -0.06 0.01 -0.04 1.68 1.63 1o5mB1 LYS 263 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.93 1o5mB1 LYS 263 HE3 0.05 0.02 -0.00 -0.04 2.99 3.01 1o5mB1 LYS 264 H -0.00 0.58 -0.08 -0.55 8.42 8.35 1o5mB1 LYS 264 HA 0.01 0.23 0.84 -0.75 4.32 4.65 1o5mB1 LYS 264 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.81 1o5mB1 LYS 264 HB3 0.01 -0.08 0.13 -0.04 1.79 1.81 1o5mB1 LYS 264 HG2 0.02 0.25 -0.35 -0.04 1.46 1.34 1o5mB1 LYS 264 HG3 0.03 -0.13 -0.05 -0.04 1.46 1.27 1o5mB1 LYS 264 HD2 0.02 -0.10 0.01 -0.04 1.69 1.57 1o5mB1 LYS 264 HD3 0.02 0.31 -0.13 -0.04 1.68 1.84 1o5mB1 LYS 264 HE2 0.03 -0.10 -0.01 -0.04 2.99 2.87 1o5mB1 LYS 264 HE3 0.03 0.04 -0.01 -0.04 2.99 3.00 1o5mB1 GLU 265 H 0.00 0.23 -0.18 -0.55 8.60 8.10 1o5mB1 GLU 265 HA -0.02 0.04 0.25 -0.75 4.29 3.80 1o5mB1 GLU 265 HB2 0.01 0.05 -0.06 -0.04 2.09 2.04 1o5mB1 GLU 265 HB3 -0.01 0.00 0.01 -0.04 1.99 1.95 1o5mB1 GLU 265 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.32 1o5mB1 GLU 265 HG3 -0.01 -0.06 -0.25 -0.04 2.34 1.98 1o5mB1 ARG 266 H 0.01 0.11 -0.43 -0.55 8.46 7.59 1o5mB1 ARG 266 HA 0.00 0.08 0.39 -0.75 4.34 4.05 1o5mB1 ARG 266 HB2 0.01 0.01 -0.01 -0.04 1.90 1.87 1o5mB1 ARG 266 HB3 0.01 0.03 0.01 -0.04 1.80 1.80 1o5mB1 ARG 266 HG2 0.01 0.02 0.02 -0.04 1.67 1.67 1o5mB1 ARG 266 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 1o5mB1 ARG 266 HD2 0.01 0.00 -0.04 -0.04 3.22 3.16 1o5mB1 ARG 266 HD3 0.01 0.06 -0.03 -0.04 3.22 3.21 1o5mB1 SER 267 H -0.00 0.66 -0.43 -0.55 8.46 8.14 1o5mB1 SER 267 HA -0.00 0.03 0.42 -0.75 4.49 4.18 1o5mB1 SER 267 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 1o5mB1 SER 267 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1o5mB1 LEU 268 H -0.02 0.41 -0.37 -0.55 8.37 7.85 1o5mB1 LEU 268 HA -0.04 0.17 0.80 -0.75 4.35 4.52 1o5mB1 LEU 268 HB2 -0.03 0.09 -0.05 -0.04 1.64 1.61 1o5mB1 LEU 268 HB3 -0.05 -0.04 -0.13 -0.04 1.64 1.39 1o5mB1 LEU 268 HG -0.04 -0.00 -0.15 -0.04 1.64 1.40 1o5mB1 LEU 268 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.70 1o5mB1 LEU 268 HD23 -0.08 0.02 -0.13 -0.04 0.89 0.66 1o5mB1 ASN 269 H -0.04 0.21 0.05 -0.55 8.53 8.21 1o5mB1 ASN 269 HA -0.00 0.16 0.68 -0.75 4.76 4.84 1o5mB1 ASN 269 HB2 -0.01 0.13 0.11 -0.04 2.88 3.06 1o5mB1 ASN 269 HB3 -0.02 0.03 0.23 -0.04 2.79 2.98 1o5mB1 ASN 269 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1o5mB1 ASN 269 HD22 0.00 0.10 0.03 -0.04 7.74 7.84 1o5mB1 LEU 270 H 0.00 0.40 0.03 -0.55 8.37 8.26 1o5mB1 LEU 270 HA 0.01 0.09 0.41 -0.75 4.35 4.10 1o5mB1 LEU 270 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 1o5mB1 LEU 270 HB3 0.02 0.00 0.03 -0.04 1.64 1.66 1o5mB1 LEU 270 HG 0.00 0.22 -0.04 -0.04 1.64 1.78 1o5mB1 LEU 270 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 1o5mB1 LEU 270 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 1o5mB1 LYS 271 H 0.02 0.12 -0.20 -0.55 8.42 7.81 1o5mB1 LYS 271 HA 0.04 0.12 0.40 -0.75 4.32 4.13 1o5mB1 LYS 271 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 1o5mB1 LYS 271 HB3 0.04 0.05 -0.01 -0.04 1.79 1.82 1o5mB1 LYS 271 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1o5mB1 LYS 271 HG3 0.03 0.06 0.01 -0.04 1.46 1.51 1o5mB1 LYS 271 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 1o5mB1 LYS 271 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 1o5mB1 LYS 271 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 1o5mB1 LYS 271 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.90 1o5mB1 SER 272 H 0.02 0.13 -0.13 -0.55 8.46 7.94 1o5mB1 SER 272 HA 0.06 0.08 0.46 -0.75 4.49 4.33 1o5mB1 SER 272 HB2 0.02 0.05 0.03 -0.04 3.95 4.00 1o5mB1 SER 272 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 1o5mB1 LEU 273 H 0.03 0.30 -0.31 -0.55 8.37 7.84 1o5mB1 LEU 273 HA 0.10 0.14 0.33 -0.75 4.35 4.16 1o5mB1 LEU 273 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 1o5mB1 LEU 273 HB3 0.04 0.06 0.06 -0.04 1.64 1.76 1o5mB1 LEU 273 HG -0.07 0.09 0.09 -0.04 1.64 1.71 1o5mB1 LEU 273 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.80 1o5mB1 LEU 273 HD23 0.16 -0.04 -0.07 -0.04 0.89 0.90 1o5mB1 LEU 274 H 0.08 0.46 -0.15 -0.55 8.37 8.20 1o5mB1 LEU 274 HA 0.11 0.00 0.35 -0.75 4.35 4.05 1o5mB1 LEU 274 HB2 0.07 0.05 0.12 -0.04 1.64 1.84 1o5mB1 LEU 274 HB3 0.07 0.09 0.18 -0.04 1.64 1.95 1o5mB1 LEU 274 HG 0.09 0.00 -0.18 -0.04 1.64 1.51 1o5mB1 LEU 274 HD13 0.12 -0.01 0.03 -0.04 0.93 1.02 1o5mB1 LEU 274 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 1o5mB1 GLN 275 H 0.10 0.46 -0.20 -0.55 8.47 8.28 1o5mB1 GLN 275 HA 0.07 0.02 0.37 -0.75 4.36 4.07 1o5mB1 GLN 275 HB2 0.07 0.02 0.11 -0.04 2.15 2.31 1o5mB1 GLN 275 HB3 0.09 0.12 0.13 -0.04 2.02 2.32 1o5mB1 GLN 275 HG2 0.06 0.01 -0.08 -0.04 2.40 2.35 1o5mB1 GLN 275 HG3 0.05 -0.04 0.06 -0.04 2.39 2.42 1o5mB1 GLN 275 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.93 1o5mB1 GLN 275 HE22 0.06 0.04 0.00 -0.04 7.69 7.75 1o5mB1 TRP 276 H 0.25 0.46 -0.25 -0.55 7.97 7.89 1o5mB1 TRP 276 HA -0.03 0.02 0.37 -0.75 4.62 4.22 1o5mB1 TRP 276 HB2 -0.08 0.32 0.14 -0.04 3.23 3.57 1o5mB1 TRP 276 HB3 -0.06 0.08 -0.02 -0.04 3.23 3.19 1o5mB1 TRP 276 HD1 -0.17 0.13 -0.02 -0.04 7.22 7.12 1o5mB1 TRP 276 HE1 -0.17 -0.08 -0.05 -0.04 10.20 9.85 1o5mB1 TRP 276 HE3 -0.06 0.16 -0.15 -0.04 7.59 7.51 1o5mB1 TRP 276 HZ2 -0.16 0.10 -0.29 -0.04 7.44 7.05 1o5mB1 TRP 276 HZ3 -0.07 0.04 -0.09 -0.04 7.13 6.97 1o5mB1 TRP 276 HH2 -0.14 -0.08 -0.44 -0.04 7.19 6.48 1o5mB1 VAL 277 H 0.26 0.68 -0.08 -0.55 8.24 8.56 1o5mB1 VAL 277 HA -0.59 -0.02 0.31 -0.75 4.13 3.08 1o5mB1 VAL 277 HB 0.27 -0.04 0.04 -0.04 2.12 2.35 1o5mB1 VAL 277 HG13 0.11 0.07 -0.03 -0.04 0.97 1.08 1o5mB1 VAL 277 HG23 -0.08 -0.01 -0.09 -0.04 0.95 0.72 1o5mB1 THR 278 H 0.04 0.54 -0.22 -0.55 8.28 8.09 1o5mB1 THR 278 HA 0.14 0.01 0.43 -0.75 4.39 4.21 1o5mB1 THR 278 HB 0.08 -0.07 0.12 -0.04 4.32 4.41 1o5mB1 THR 278 HG23 0.14 0.07 0.11 -0.04 1.22 1.49 1o5mB1 SER 279 H -0.12 0.44 -0.35 -0.55 8.46 7.87 1o5mB1 SER 279 HA -0.10 0.04 0.40 -0.75 4.49 4.07 1o5mB1 SER 279 HB2 -0.24 0.15 0.11 -0.04 3.95 3.92 1o5mB1 SER 279 HB3 -0.13 -0.14 0.11 -0.04 3.93 3.73 1o5mB1 ARG 280 H -0.25 0.39 -0.66 -0.55 8.46 7.38 1o5mB1 ARG 280 HA -0.30 0.02 0.50 -0.75 4.34 3.81 1o5mB1 ARG 280 HB2 -0.11 0.20 0.03 -0.04 1.90 1.97 1o5mB1 ARG 280 HB3 -0.23 -0.02 0.04 -0.04 1.80 1.55 1o5mB1 ARG 280 HG2 -1.22 0.38 -0.07 -0.04 1.67 0.72 1o5mB1 ARG 280 HG3 -1.52 -0.09 -0.13 -0.04 1.67 -0.11 1o5mB1 ARG 280 HD2 -1.07 -0.09 -0.22 -0.04 3.22 1.79 1o5mB1 ARG 280 HD3 -0.51 -0.02 -0.42 -0.04 3.22 2.23 1o5mB1 GLN 281 H -0.34 0.38 -0.30 -0.55 8.47 7.67 1o5mB1 GLN 281 HA -1.09 0.04 0.55 -0.75 4.36 3.10 1o5mB1 GLN 281 HB2 -1.25 -0.02 0.03 -0.04 2.15 0.87 1o5mB1 GLN 281 HB3 -0.37 0.05 0.04 -0.04 2.02 1.70 1o5mB1 GLN 281 HG2 -0.31 0.01 -0.30 -0.04 2.40 1.76 1o5mB1 GLN 281 HG3 -0.81 0.08 -0.25 -0.04 2.39 1.37 1o5mB1 GLN 281 HE21 0.35 0.03 0.03 -0.04 6.97 7.34 1o5mB1 GLN 281 HE22 -0.01 0.53 0.06 -0.04 7.69 8.22 1o5mB1 MET 282 H -0.31 0.75 0.18 -0.55 8.47 8.54 1o5mB1 MET 282 HA -0.09 0.10 0.56 -0.75 4.52 4.33 1o5mB1 MET 282 HB2 -0.10 -0.16 0.09 -0.04 2.15 1.94 1o5mB1 MET 282 HB3 -0.01 -0.11 0.04 -0.04 2.03 1.90 1o5mB1 MET 282 HG2 -0.16 0.20 -0.12 -0.04 2.63 2.50 1o5mB1 MET 282 HG3 -0.08 -0.13 -0.08 -0.04 2.56 2.23 1o5mB1 MET 282 HE3 -0.03 -0.03 0.01 -0.04 2.10 2.01 1o5mB1 ARG 283 H -0.02 0.21 0.16 -0.55 8.46 8.26 1o5mB1 ARG 283 HA 0.04 0.07 0.23 -0.75 4.34 3.92 1o5mB1 ARG 283 HB2 0.05 0.03 0.06 -0.04 1.90 2.00 1o5mB1 ARG 283 HB3 0.02 0.04 0.12 -0.04 1.80 1.94 1o5mB1 ARG 283 HG2 0.03 -0.14 0.14 -0.04 1.67 1.65 1o5mB1 ARG 283 HG3 0.08 0.14 0.00 -0.04 1.67 1.84 1o5mB1 ARG 283 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 1o5mB1 ARG 283 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1o5mB1 PHE 284 H 0.16 -0.08 -0.29 -0.55 8.34 7.59 1o5mB1 PHE 284 HA -0.06 0.25 0.65 -0.75 4.62 4.71 1o5mB1 PHE 284 HB2 -0.06 0.26 -0.10 -0.04 3.15 3.20 1o5mB1 PHE 284 HB3 0.01 -0.20 0.09 -0.04 3.06 2.92 1o5mB1 PHE 284 HD2 -0.13 -0.04 -0.15 -0.04 7.28 6.92 1o5mB1 PHE 284 HE2 -0.01 0.04 -0.06 -0.04 7.38 7.31 1o5mB1 PHE 284 HZ 0.17 -0.00 -0.05 -0.04 7.32 7.40 1o5mB1 GLU 285 H 0.21 -0.02 -0.01 -0.55 8.60 8.23 1o5mB1 GLU 285 HA 0.15 0.13 0.31 -0.75 4.29 4.12 1o5mB1 GLU 285 HB2 -0.08 -0.06 0.01 -0.04 2.09 1.93 1o5mB1 GLU 285 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1o5mB1 GLU 285 HG2 0.11 0.02 -0.02 -0.04 2.34 2.40 1o5mB1 GLU 285 HG3 0.30 0.06 -0.01 -0.04 2.34 2.65 1o5mB1 GLY 286 H 0.01 0.43 -0.32 -0.55 8.43 8.01 1o5mB1 GLY 286 HA2 -0.02 0.07 0.18 -0.51 4.01 3.74 1o5mB1 GLY 286 HA3 0.09 0.14 0.37 -0.51 4.01 4.10 1o5mB1 GLY 287 H -0.36 0.02 -0.58 -0.55 8.43 6.96 1o5mB1 GLY 287 HA2 -0.02 0.18 0.61 -0.51 4.01 4.26 1o5mB1 GLY 287 HA3 -0.65 0.00 0.22 -0.51 4.01 3.08 1o5mB1 PHE 288 H 0.19 0.14 0.02 -0.55 8.34 8.13 1o5mB1 PHE 288 HA -0.12 0.31 1.00 -0.75 4.62 5.05 1o5mB1 PHE 288 HB2 -0.01 -0.07 -0.14 -0.04 3.15 2.89 1o5mB1 PHE 288 HB3 -0.12 0.13 -0.12 -0.04 3.06 2.90 1o5mB1 PHE 288 HD2 -0.17 -0.02 -0.21 -0.04 7.28 6.84 1o5mB1 PHE 288 HE2 -0.26 0.17 -0.09 -0.04 7.38 7.15 1o5mB1 PHE 288 HZ -0.25 -0.01 -0.10 -0.04 7.32 6.91 1o5mB1 GLN 289 H -0.07 0.70 0.21 -0.55 8.47 8.75 1o5mB1 GLN 289 HA 0.01 0.19 0.59 -0.75 4.36 4.40 1o5mB1 GLN 289 HB2 -0.09 -0.04 -0.22 -0.04 2.15 1.76 1o5mB1 GLN 289 HB3 -0.07 -0.03 -0.20 -0.04 2.02 1.68 1o5mB1 GLN 289 HG2 -0.17 0.36 0.10 -0.04 2.40 2.65 1o5mB1 GLN 289 HG3 -0.22 -0.12 -0.40 -0.04 2.39 1.61 1o5mB1 GLN 289 HE21 -0.05 -0.17 0.07 -0.04 6.97 6.78 1o5mB1 GLN 289 HE22 -0.06 0.22 -0.04 -0.04 7.69 7.77 1o5mB1 GLY 290 H -0.29 0.24 0.10 -0.55 8.43 7.94 1o5mB1 GLY 290 HA2 -1.48 0.02 0.49 -0.51 4.01 2.53 1o5mB1 GLY 290 HA3 -1.08 -0.01 0.32 -0.51 4.01 2.73 1o5mB1 ARG 291 H -0.21 0.22 -0.04 -0.55 8.46 7.88 1o5mB1 ARG 291 HA 0.06 0.16 0.54 -0.75 4.34 4.35 1o5mB1 ARG 291 HB2 0.08 0.07 -0.01 -0.04 1.90 2.00 1o5mB1 ARG 291 HB3 0.08 0.26 0.14 -0.04 1.80 2.23 1o5mB1 ARG 291 HG2 -0.07 -0.19 -0.26 -0.04 1.67 1.10 1o5mB1 ARG 291 HG3 0.03 0.00 -0.09 -0.04 1.67 1.57 1o5mB1 ARG 291 HD2 0.14 0.06 -0.08 -0.04 3.22 3.29 1o5mB1 ARG 291 HD3 0.31 0.03 -0.12 -0.04 3.22 3.41 1o5mB1 CYS 292 H 0.10 0.14 0.07 -0.55 8.50 8.26 1o5mB1 CYS 292 HA -0.07 0.06 0.32 -0.75 4.58 4.14 1o5mB1 CYS 292 HB2 0.02 0.07 0.10 -0.04 2.97 3.11 1o5mB1 CYS 292 HB3 0.08 -0.03 0.10 -0.04 2.97 3.08 1o5mB1 ASN 293 H -0.02 0.16 0.19 -0.55 8.53 8.31 1o5mB1 ASN 293 HA 0.00 0.03 0.36 -0.75 4.76 4.39 1o5mB1 ASN 293 HB2 0.05 0.10 -0.32 -0.04 2.88 2.67 1o5mB1 ASN 293 HB3 0.03 -0.06 0.22 -0.04 2.79 2.94 1o5mB1 ASN 293 HD21 0.04 0.03 -0.01 -0.04 7.03 7.04 1o5mB1 ASN 293 HD22 0.06 0.02 -0.06 -0.04 7.74 7.71 1o5mB1 LYS 294 H -0.02 0.29 -0.14 -0.55 8.42 7.99 1o5mB1 LYS 294 HA 0.03 0.17 0.85 -0.75 4.32 4.62 1o5mB1 LYS 294 HB2 0.00 -0.00 0.06 -0.04 1.87 1.89 1o5mB1 LYS 294 HB3 0.05 -0.13 0.19 -0.04 1.79 1.85 1o5mB1 LYS 294 HG2 0.05 0.12 -0.13 -0.04 1.46 1.45 1o5mB1 LYS 294 HG3 0.05 0.09 -0.22 -0.04 1.46 1.34 1o5mB1 LYS 294 HD2 0.08 0.01 -0.04 -0.04 1.69 1.70 1o5mB1 LYS 294 HD3 0.10 -0.06 -0.01 -0.04 1.68 1.66 1o5mB1 LYS 294 HE2 0.07 -0.06 0.07 -0.04 2.99 3.03 1o5mB1 LYS 294 HE3 0.06 0.03 0.02 -0.04 2.99 3.06 1o5mB1 LEU 295 H 0.05 0.09 0.13 -0.55 8.37 8.10 1o5mB1 LEU 295 HA 0.02 0.15 0.76 -0.75 4.35 4.53 1o5mB1 LEU 295 HB2 0.07 0.01 0.04 -0.04 1.64 1.72 1o5mB1 LEU 295 HB3 0.05 0.05 0.10 -0.04 1.64 1.80 1o5mB1 LEU 295 HG 0.04 -0.08 0.03 -0.04 1.64 1.59 1o5mB1 LEU 295 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1o5mB1 LEU 295 HD23 0.02 0.01 -0.24 -0.04 0.89 0.64 1o5mB1 VAL 296 H 0.02 0.08 0.12 -0.55 8.24 7.91 1o5mB1 VAL 296 HA 0.01 0.11 0.10 -0.75 4.13 3.60 1o5mB1 VAL 296 HB -0.09 -0.03 -0.02 -0.04 2.12 1.94 1o5mB1 VAL 296 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1o5mB1 VAL 296 HG23 -0.45 -0.00 -0.30 -0.04 0.95 0.16 1o5mB1 ASP 297 H 0.14 0.58 0.19 -0.55 8.40 8.76 1o5mB1 ASP 297 HA 0.14 0.18 0.52 -0.75 4.63 4.71 1o5mB1 ASP 297 HB2 0.21 0.18 -0.15 -0.04 2.71 2.90 1o5mB1 ASP 297 HB3 0.30 -0.05 0.04 -0.04 2.70 2.95 1o5mB1 GLY 298 H 0.17 0.76 0.38 -0.55 8.43 9.20 1o5mB1 GLY 298 HA2 0.28 0.03 0.35 -0.51 4.01 4.15 1o5mB1 GLY 298 HA3 0.16 0.34 0.44 -0.51 4.01 4.44 1o5mB1 CYS 299 H 0.07 0.07 -0.22 -0.55 8.50 7.87 1o5mB1 CYS 299 HA -0.16 0.11 0.28 -0.75 4.58 4.05 1o5mB1 CYS 299 HB2 -0.51 0.03 0.03 -0.04 2.97 2.48 1o5mB1 CYS 299 HB3 -0.61 -0.02 -0.01 -0.04 2.97 2.30 1o5mB1 TYR 300 H -0.11 0.50 -0.27 -0.55 8.29 7.86 1o5mB1 TYR 300 HA 0.14 -0.08 0.41 -0.75 4.56 4.27 1o5mB1 TYR 300 HB2 0.09 0.37 0.01 -0.04 3.06 3.49 1o5mB1 TYR 300 HB3 0.03 -0.04 -0.06 -0.04 2.98 2.87 1o5mB1 TYR 300 HD2 0.17 0.09 -0.05 -0.04 7.15 7.32 1o5mB1 TYR 300 HE2 0.12 -0.01 -0.02 -0.04 6.85 6.90 1o5mB1 SER 301 H 0.06 0.56 -0.51 -0.55 8.46 8.02 1o5mB1 SER 301 HA 0.02 -0.00 0.49 -0.75 4.49 4.25 1o5mB1 SER 301 HB2 0.05 0.15 0.09 -0.04 3.95 4.20 1o5mB1 SER 301 HB3 0.09 0.00 0.03 -0.04 3.93 4.02 1o5mB1 PHE 302 H -0.07 0.35 -0.24 -0.55 8.34 7.82 1o5mB1 PHE 302 HA -0.24 0.28 1.03 -0.75 4.62 4.94 1o5mB1 PHE 302 HB2 -0.22 0.05 -0.00 -0.04 3.15 2.94 1o5mB1 PHE 302 HB3 -0.55 -0.01 0.12 -0.04 3.06 2.58 1o5mB1 PHE 302 HD2 -0.94 -0.02 -0.25 -0.04 7.28 6.04 1o5mB1 PHE 302 HE2 -0.75 0.02 -0.16 -0.04 7.38 6.44 1o5mB1 PHE 302 HZ -0.06 0.17 -0.18 -0.04 7.32 7.22 1o5mB1 TRP 303 H -0.30 0.23 0.09 -0.55 7.97 7.45 1o5mB1 TRP 303 HA -0.50 0.14 0.39 -0.75 4.62 3.90 1o5mB1 TRP 303 HB2 0.17 -0.10 -0.08 -0.04 3.23 3.18 1o5mB1 TRP 303 HB3 0.06 0.11 -0.30 -0.04 3.23 3.07 1o5mB1 TRP 303 HD1 -0.14 -0.09 -0.25 -0.04 7.22 6.70 1o5mB1 TRP 303 HE1 -0.35 -0.05 -0.06 -0.04 10.20 9.70 1o5mB1 TRP 303 HE3 -0.50 0.04 0.00 -0.04 7.59 7.10 1o5mB1 TRP 303 HZ2 -0.47 -0.03 -0.04 -0.04 7.44 6.85 1o5mB1 TRP 303 HZ3 0.05 0.09 -0.08 -0.04 7.13 7.15 1o5mB1 TRP 303 HH2 0.27 0.04 -0.06 -0.04 7.19 7.40 1o5mB1 GLN 304 H -0.11 0.26 -0.24 -0.55 8.47 7.84 1o5mB1 GLN 304 HA -0.12 0.14 0.72 -0.75 4.36 4.34 1o5mB1 GLN 304 HB2 -0.74 0.16 0.09 -0.04 2.15 1.62 1o5mB1 GLN 304 HB3 -0.59 0.07 -0.05 -0.04 2.02 1.41 1o5mB1 GLN 304 HG2 -0.00 -0.23 -0.10 -0.04 2.40 2.04 1o5mB1 GLN 304 HG3 -0.14 0.12 -0.08 -0.04 2.39 2.24 1o5mB1 GLN 304 HE21 -0.45 -0.04 -0.12 -0.04 6.97 6.32 1o5mB1 GLN 304 HE22 -0.41 0.33 0.13 -0.04 7.69 7.71 1o5mB1 ALA 305 H -0.86 0.28 -0.13 -0.55 8.40 7.14 1o5mB1 ALA 305 HA -1.03 0.01 0.33 -0.75 4.34 2.90 1o5mB1 ALA 305 HB3 -0.91 0.15 0.10 -0.04 1.41 0.70 1o5mB1 GLY 306 H -0.59 0.34 -0.52 -0.55 8.43 7.12 1o5mB1 GLY 306 HA2 -0.42 0.02 0.35 -0.51 4.01 3.45 1o5mB1 GLY 306 HA3 -0.84 0.19 0.26 -0.51 4.01 3.11 1o5mB1 LEU 307 H -0.24 0.39 -0.67 -0.55 8.37 7.30 1o5mB1 LEU 307 HA -0.05 0.02 0.41 -0.75 4.35 3.98 1o5mB1 LEU 307 HB2 -0.08 0.33 0.09 -0.04 1.64 1.95 1o5mB1 LEU 307 HB3 0.01 -0.10 -0.06 -0.04 1.64 1.45 1o5mB1 LEU 307 HG 0.10 0.22 0.07 -0.04 1.64 1.99 1o5mB1 LEU 307 HD13 0.18 -0.05 -0.00 -0.04 0.93 1.01 1o5mB1 LEU 307 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.69 1o5mB1 LEU 308 H -0.21 0.42 -0.25 -0.55 8.37 7.78 1o5mB1 LEU 308 HA 0.05 0.00 0.43 -0.75 4.35 4.08 1o5mB1 LEU 308 HB2 0.05 0.28 0.09 -0.04 1.64 2.01 1o5mB1 LEU 308 HB3 0.28 -0.19 -0.02 -0.04 1.64 1.67 1o5mB1 LEU 308 HG 0.50 -0.09 -0.34 -0.04 1.64 1.66 1o5mB1 LEU 308 HD13 0.17 -0.00 -0.04 -0.04 0.93 1.02 1o5mB1 LEU 308 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.69 1o5mB1 PRO 309 HA -0.92 0.05 0.49 -0.51 4.44 3.55 1o5mB1 PRO 309 HB2 -0.38 0.04 0.10 -0.04 2.28 2.00 1o5mB1 PRO 309 HB3 -0.83 0.06 0.13 -0.04 2.02 1.34 1o5mB1 PRO 309 HG2 -0.59 0.07 0.11 -0.04 2.03 1.57 1o5mB1 PRO 309 HG3 -2.18 0.07 0.08 -0.04 2.03 -0.04 1o5mB1 PRO 309 HD2 -0.40 0.25 -0.24 -0.04 3.68 3.25 1o5mB1 PRO 309 HD3 -0.60 0.14 0.10 -0.04 3.65 3.25 1o5mB1 LEU 310 H -0.16 0.39 -0.24 -0.55 8.37 7.81 1o5mB1 LEU 310 HA -0.03 0.01 0.32 -0.75 4.35 3.89 1o5mB1 LEU 310 HB2 -0.07 0.14 0.11 -0.04 1.64 1.78 1o5mB1 LEU 310 HB3 -0.06 -0.07 -0.06 -0.04 1.64 1.41 1o5mB1 LEU 310 HG -0.05 0.26 0.03 -0.04 1.64 1.84 1o5mB1 LEU 310 HD13 -0.22 0.00 -0.11 -0.04 0.93 0.56 1o5mB1 LEU 310 HD23 -0.02 -0.03 -0.18 -0.04 0.89 0.62 1o5mB1 LEU 311 H -0.00 0.61 -0.17 -0.55 8.37 8.27 1o5mB1 LEU 311 HA 0.04 -0.02 0.48 -0.75 4.35 4.09 1o5mB1 LEU 311 HB2 0.07 0.12 0.14 -0.04 1.64 1.94 1o5mB1 LEU 311 HB3 0.08 -0.07 -0.00 -0.04 1.64 1.60 1o5mB1 LEU 311 HG 0.02 0.03 -0.01 -0.04 1.64 1.63 1o5mB1 LEU 311 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.78 1o5mB1 LEU 311 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 1o5mB1 HIS 312 H 0.18 0.50 -0.25 -0.55 8.41 8.29 1o5mB1 HIS 312 HA 0.19 -0.03 0.43 -0.75 4.63 4.47 1o5mB1 HIS 312 HB2 0.34 0.11 0.21 -0.04 3.26 3.87 1o5mB1 HIS 312 HB3 0.26 0.11 0.17 -0.04 3.20 3.70 1o5mB1 HIS 312 HD2 0.09 -0.02 -0.15 -0.04 6.97 6.85 1o5mB1 HIS 312 HE1 0.31 -0.02 0.01 -0.04 7.75 8.01 1o5mB1 ARG 313 H 0.17 0.56 -0.05 -0.55 8.46 8.59 1o5mB1 ARG 313 HA 0.16 0.02 0.44 -0.75 4.34 4.21 1o5mB1 ARG 313 HB2 0.08 0.03 0.13 -0.04 1.90 2.09 1o5mB1 ARG 313 HB3 0.06 0.14 0.19 -0.04 1.80 2.15 1o5mB1 ARG 313 HG2 0.07 -0.01 -0.19 -0.04 1.67 1.50 1o5mB1 ARG 313 HG3 0.09 -0.02 0.01 -0.04 1.67 1.70 1o5mB1 ARG 313 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.20 1o5mB1 ARG 313 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 1o5mB1 ALA 314 H 0.07 0.52 -0.11 -0.55 8.40 8.33 1o5mB1 ALA 314 HA 0.06 0.04 0.34 -0.75 4.34 4.02 1o5mB1 ALA 314 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 1o5mB1 LEU 315 H 0.05 0.63 -0.09 -0.55 8.37 8.41 1o5mB1 LEU 315 HA 0.03 0.02 0.47 -0.75 4.35 4.11 1o5mB1 LEU 315 HB2 0.00 0.17 0.15 -0.04 1.64 1.92 1o5mB1 LEU 315 HB3 0.01 -0.08 0.02 -0.04 1.64 1.54 1o5mB1 LEU 315 HG 0.03 0.07 0.07 -0.04 1.64 1.77 1o5mB1 LEU 315 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1o5mB1 LEU 315 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 1o5mB1 HIS 316 H 0.14 0.53 -0.24 -0.55 8.41 8.29 1o5mB1 HIS 316 HA 0.01 0.01 0.49 -0.75 4.63 4.38 1o5mB1 HIS 316 HB2 0.03 0.08 0.15 -0.04 3.26 3.48 1o5mB1 HIS 316 HB3 0.08 0.13 0.21 -0.04 3.20 3.57 1o5mB1 HIS 316 HD2 0.09 0.04 0.00 -0.04 6.97 7.06 1o5mB1 HIS 316 HE1 0.06 -0.04 -0.05 -0.04 7.75 7.68 1o5mB1 ALA 317 H 0.11 0.42 -0.28 -0.55 8.40 8.11 1o5mB1 ALA 317 HA 0.03 0.03 0.44 -0.75 4.34 4.07 1o5mB1 ALA 317 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 1o5mB1 GLN 318 H 0.01 0.26 -0.39 -0.55 8.47 7.81 1o5mB1 GLN 318 HA -0.01 0.06 0.52 -0.75 4.36 4.18 1o5mB1 GLN 318 HB2 0.00 0.08 0.06 -0.04 2.15 2.26 1o5mB1 GLN 318 HB3 0.00 -0.07 0.13 -0.04 2.02 2.05 1o5mB1 GLN 318 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1o5mB1 GLN 318 HG3 0.02 0.40 0.15 -0.04 2.39 2.92 1o5mB1 GLN 318 HE21 0.01 -0.09 0.00 -0.04 6.97 6.86 1o5mB1 GLN 318 HE22 0.01 0.06 0.03 -0.04 7.69 7.74 1o5mB1 GLY 319 H -0.09 0.34 -0.88 -0.55 8.43 7.25 1o5mB1 GLY 319 HA2 -0.15 0.09 0.26 -0.51 4.01 3.71 1o5mB1 GLY 319 HA3 -0.06 -0.02 0.32 -0.51 4.01 3.75 1o5mB1 ASP 320 H -0.03 0.39 -0.00 -0.55 8.40 8.21 1o5mB1 ASP 320 HA -0.00 0.08 0.47 -0.75 4.63 4.42 1o5mB1 ASP 320 HB2 0.00 0.14 0.01 -0.04 2.71 2.82 1o5mB1 ASP 320 HB3 0.01 -0.06 -0.07 -0.04 2.70 2.53 1o5mB1 PRO 321 HA 0.02 0.19 0.68 -0.51 4.44 4.82 1o5mB1 PRO 321 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 1o5mB1 PRO 321 HB3 0.00 0.07 0.10 -0.04 2.02 2.16 1o5mB1 PRO 321 HG2 0.01 -0.04 0.07 -0.04 2.03 2.02 1o5mB1 PRO 321 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1o5mB1 PRO 321 HD2 0.01 -0.02 0.28 -0.04 3.68 3.91 1o5mB1 PRO 321 HD3 -0.00 0.46 0.33 -0.04 3.65 4.39 1o5mB1 ALA 322 H 0.02 0.07 -0.08 -0.55 8.40 7.86 1o5mB1 ALA 322 HA 0.02 0.21 0.62 -0.75 4.34 4.44 1o5mB1 ALA 322 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1o5mB1 LEU 323 H 0.04 0.11 -0.46 -0.55 8.37 7.51 1o5mB1 LEU 323 HA 0.05 -0.02 0.35 -0.75 4.35 3.98 1o5mB1 LEU 323 HB2 0.06 0.10 -0.04 -0.04 1.64 1.72 1o5mB1 LEU 323 HB3 -0.08 0.08 -0.01 -0.04 1.64 1.59 1o5mB1 LEU 323 HG -0.02 -0.11 -0.10 -0.04 1.64 1.37 1o5mB1 LEU 323 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.68 1o5mB1 LEU 323 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.69 1o5mB1 SER 324 H 0.19 0.05 0.14 -0.55 8.46 8.30 1o5mB1 SER 324 HA 0.01 0.10 0.44 -0.75 4.49 4.29 1o5mB1 SER 324 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 1o5mB1 SER 324 HB3 0.06 0.26 0.14 -0.04 3.93 4.36 1o5mB1 MET 325 H -0.16 0.11 0.15 -0.55 8.47 8.02 1o5mB1 MET 325 HA 0.07 0.26 0.80 -0.75 4.52 4.89 1o5mB1 MET 325 HB2 -0.11 -0.02 0.04 -0.04 2.15 2.03 1o5mB1 MET 325 HB3 0.01 0.01 0.14 -0.04 2.03 2.14 1o5mB1 MET 325 HG2 0.05 0.18 -0.32 -0.04 2.63 2.49 1o5mB1 MET 325 HG3 -0.03 -0.04 0.00 -0.04 2.56 2.45 1o5mB1 MET 325 HE3 0.07 0.00 0.00 -0.04 2.10 2.13 1o5mB1 SER 326 H -0.70 -0.15 -0.06 -0.55 8.46 7.00 1o5mB1 SER 326 HA -0.85 0.21 0.62 -0.75 4.49 3.71 1o5mB1 SER 326 HB2 -1.01 0.05 0.03 -0.04 3.95 2.97 1o5mB1 SER 326 HB3 -0.59 0.06 -0.16 -0.04 3.93 3.19 1o5mB1 HIS 327 H -0.76 -0.09 0.05 -0.55 8.41 7.06 1o5mB1 HIS 327 HA -0.65 0.29 0.99 -0.75 4.63 4.51 1o5mB1 HIS 327 HB2 -0.24 -0.07 0.03 -0.04 3.26 2.94 1o5mB1 HIS 327 HB3 -0.23 0.13 0.11 -0.04 3.20 3.17 1o5mB1 HIS 327 HD2 -0.23 0.09 -0.01 -0.04 6.97 6.78 1o5mB1 HIS 327 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.59 1o5mB1 TRP 328 H -0.07 0.17 0.15 -0.55 7.97 7.68 1o5mB1 TRP 328 HA 0.27 0.11 0.52 -0.75 4.62 4.76 1o5mB1 TRP 328 HB2 -0.30 -0.01 0.05 -0.04 3.23 2.92 1o5mB1 TRP 328 HB3 0.34 -0.06 0.01 -0.04 3.23 3.48 1o5mB1 TRP 328 HD1 0.10 -0.01 -0.03 -0.04 7.22 7.24 1o5mB1 TRP 328 HE1 0.15 0.52 0.09 -0.04 10.20 10.91 1o5mB1 TRP 328 HE3 0.15 -0.03 -0.07 -0.04 7.59 7.60 1o5mB1 TRP 328 HZ2 -0.09 0.20 0.19 -0.04 7.44 7.70 1o5mB1 TRP 328 HZ3 -0.49 0.01 0.01 -0.04 7.13 6.62 1o5mB1 TRP 328 HH2 -0.38 0.18 0.13 -0.04 7.19 7.07 1o5mB1 MET 329 H 0.52 0.15 0.05 -0.55 8.47 8.64 1o5mB1 MET 329 HA 0.19 0.20 0.66 -0.75 4.52 4.81 1o5mB1 MET 329 HB2 0.29 -0.01 0.15 -0.04 2.15 2.54 1o5mB1 MET 329 HB3 0.21 0.01 0.23 -0.04 2.03 2.44 1o5mB1 MET 329 HG2 0.13 0.02 0.01 -0.04 2.63 2.75 1o5mB1 MET 329 HG3 0.20 0.01 -0.06 -0.04 2.56 2.68 1o5mB1 MET 329 HE3 0.19 0.00 -0.01 -0.04 2.10 2.24 1o5mB1 PHE 330 H 0.08 0.52 -0.44 -0.55 8.34 7.95 1o5mB1 PHE 330 HA 0.12 0.14 0.48 -0.75 4.62 4.61 1o5mB1 PHE 330 HB2 0.34 -0.01 0.05 -0.04 3.15 3.49 1o5mB1 PHE 330 HB3 0.27 0.07 -0.23 -0.04 3.06 3.13 1o5mB1 PHE 330 HD2 0.24 -0.05 -0.31 -0.04 7.28 7.12 1o5mB1 PHE 330 HE2 0.11 0.05 -0.11 -0.04 7.38 7.38 1o5mB1 PHE 330 HZ 0.21 0.10 -0.15 -0.04 7.32 7.44 1o5mB1 HIS 331 H 0.31 0.21 0.06 -0.55 8.41 8.44 1o5mB1 HIS 331 HA -0.17 0.13 0.68 -0.75 4.63 4.52 1o5mB1 HIS 331 HB2 -0.10 0.10 0.12 -0.04 3.26 3.34 1o5mB1 HIS 331 HB3 -0.07 0.00 0.23 -0.04 3.20 3.32 1o5mB1 HIS 331 HD2 -0.29 0.08 0.01 -0.04 6.97 6.72 1o5mB1 HIS 331 HE1 -0.55 0.02 0.03 -0.04 7.75 7.21 1o5mB1 GLN 332 H -0.39 0.39 0.22 -0.55 8.47 8.14 1o5mB1 GLN 332 HA 0.03 0.05 0.31 -0.75 4.36 3.99 1o5mB1 GLN 332 HB2 -0.21 -0.09 0.17 -0.04 2.15 1.98 1o5mB1 GLN 332 HB3 -0.05 0.33 0.16 -0.04 2.02 2.43 1o5mB1 GLN 332 HG2 -0.24 0.03 0.11 -0.04 2.40 2.26 1o5mB1 GLN 332 HG3 -0.70 -0.02 0.10 -0.04 2.39 1.73 1o5mB1 GLN 332 HE21 -0.10 0.01 -0.08 -0.04 6.97 6.76 1o5mB1 GLN 332 HE22 0.02 0.81 0.09 -0.04 7.69 8.57 1o5mB1 GLN 333 H -0.01 0.05 -0.23 -0.55 8.47 7.73 1o5mB1 GLN 333 HA 0.02 0.14 0.40 -0.75 4.36 4.17 1o5mB1 GLN 333 HB2 -0.06 0.06 0.10 -0.04 2.15 2.20 1o5mB1 GLN 333 HB3 0.16 -0.04 0.09 -0.04 2.02 2.18 1o5mB1 GLN 333 HG2 0.00 -0.05 -0.03 -0.04 2.40 2.28 1o5mB1 GLN 333 HG3 -0.02 0.07 0.02 -0.04 2.39 2.42 1o5mB1 GLN 333 HE21 0.11 0.05 0.02 -0.04 6.97 7.10 1o5mB1 GLN 333 HE22 0.09 0.00 0.03 -0.04 7.69 7.76 1o5mB1 ALA 334 H 0.14 0.11 -0.08 -0.55 8.40 8.02 1o5mB1 ALA 334 HA -0.06 -0.03 0.34 -0.75 4.34 3.84 1o5mB1 ALA 334 HB3 -0.37 0.04 0.10 -0.04 1.41 1.14 1o5mB1 LEU 335 H 0.19 0.44 -0.20 -0.55 8.37 8.25 1o5mB1 LEU 335 HA 0.21 0.07 0.28 -0.75 4.35 4.16 1o5mB1 LEU 335 HB2 0.41 0.04 0.08 -0.04 1.64 2.12 1o5mB1 LEU 335 HB3 0.42 0.10 0.09 -0.04 1.64 2.22 1o5mB1 LEU 335 HG 0.24 -0.00 -0.18 -0.04 1.64 1.66 1o5mB1 LEU 335 HD13 0.29 -0.04 0.07 -0.04 0.93 1.21 1o5mB1 LEU 335 HD23 0.21 0.01 0.02 -0.04 0.89 1.10 1o5mB1 GLN 336 H 0.15 0.52 -0.12 -0.55 8.47 8.48 1o5mB1 GLN 336 HA 0.11 0.01 0.39 -0.75 4.36 4.11 1o5mB1 GLN 336 HB2 0.05 0.12 0.19 -0.04 2.15 2.47 1o5mB1 GLN 336 HB3 0.04 -0.08 0.02 -0.04 2.02 1.96 1o5mB1 GLN 336 HG2 0.08 -0.04 0.07 -0.04 2.40 2.47 1o5mB1 GLN 336 HG3 0.12 0.15 0.12 -0.04 2.39 2.73 1o5mB1 GLN 336 HE21 -0.02 0.38 0.02 -0.04 6.97 7.30 1o5mB1 GLN 336 HE22 0.04 0.05 -0.15 -0.04 7.69 7.59 1o5mB1 GLU 337 H 0.07 0.44 -0.30 -0.55 8.60 8.27 1o5mB1 GLU 337 HA 0.03 0.00 0.48 -0.75 4.29 4.05 1o5mB1 GLU 337 HB2 -0.00 0.13 0.14 -0.04 2.09 2.31 1o5mB1 GLU 337 HB3 -0.08 -0.04 0.01 -0.04 1.99 1.84 1o5mB1 GLU 337 HG2 -0.05 -0.02 -0.00 -0.04 2.34 2.23 1o5mB1 GLU 337 HG3 -0.01 0.21 0.01 -0.04 2.34 2.51 1o5mB1 TYR 338 H 0.23 0.63 -0.02 -0.55 8.29 8.58 1o5mB1 TYR 338 HA 0.19 0.03 0.45 -0.75 4.56 4.48 1o5mB1 TYR 338 HB2 0.12 0.27 0.17 -0.04 3.06 3.57 1o5mB1 TYR 338 HB3 0.10 0.08 0.11 -0.04 2.98 3.23 1o5mB1 TYR 338 HD2 0.08 0.15 -0.02 -0.04 7.15 7.31 1o5mB1 TYR 338 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 1o5mB1 ILE 339 H 0.18 0.65 -0.10 -0.55 8.25 8.43 1o5mB1 ILE 339 HA -0.08 -0.04 0.32 -0.75 4.18 3.62 1o5mB1 ILE 339 HB 0.07 0.09 0.09 -0.04 1.89 2.10 1o5mB1 ILE 339 HG12 0.19 -0.11 0.04 -0.04 1.49 1.57 1o5mB1 ILE 339 HG13 0.23 0.29 0.08 -0.04 1.21 1.77 1o5mB1 ILE 339 HG23 0.02 -0.00 -0.16 -0.04 0.93 0.75 1o5mB1 ILE 339 HD13 0.11 0.02 -0.10 -0.04 0.88 0.88 1o5mB1 LEU 340 H 0.03 0.63 -0.11 -0.55 8.37 8.37 1o5mB1 LEU 340 HA 0.02 0.00 0.35 -0.75 4.35 3.98 1o5mB1 LEU 340 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 1o5mB1 LEU 340 HB3 0.03 -0.10 -0.11 -0.04 1.64 1.42 1o5mB1 LEU 340 HG 0.04 0.02 0.02 -0.04 1.64 1.68 1o5mB1 LEU 340 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1o5mB1 LEU 340 HD23 0.04 -0.03 -0.20 -0.04 0.89 0.66 1o5mB1 MET 341 H 0.03 0.61 -0.10 -0.55 8.47 8.46 1o5mB1 MET 341 HA 0.08 0.09 0.64 -0.75 4.52 4.57 1o5mB1 MET 341 HB2 0.20 0.15 0.13 -0.04 2.15 2.59 1o5mB1 MET 341 HB3 0.21 -0.03 -0.05 -0.04 2.03 2.13 1o5mB1 MET 341 HG2 0.22 -0.03 -0.04 -0.04 2.63 2.74 1o5mB1 MET 341 HG3 0.08 -0.03 0.03 -0.04 2.56 2.60 1o5mB1 MET 341 HE3 -0.18 -0.03 -0.04 -0.04 2.10 1.81 1o5mB1 CYS 342 H -0.17 0.54 0.06 -0.55 8.50 8.38 1o5mB1 CYS 342 HA -0.15 0.21 0.98 -0.75 4.58 4.87 1o5mB1 CYS 342 HB2 -0.94 0.09 0.11 -0.04 2.97 2.19 1o5mB1 CYS 342 HB3 -0.31 -0.12 0.13 -0.04 2.97 2.63 1o5mB1 CYS 343 H -0.21 0.53 -0.01 -0.55 8.50 8.27 1o5mB1 CYS 343 HA -0.15 0.17 0.83 -0.75 4.58 4.68 1o5mB1 CYS 343 HB2 -0.09 0.10 0.16 -0.04 2.97 3.10 1o5mB1 CYS 343 HB3 -0.08 -0.14 0.23 -0.04 2.97 2.94 1o5mB1 GLN 344 H -0.06 0.28 -0.29 -0.55 8.47 7.84 1o5mB1 GLN 344 HA -0.02 0.14 1.13 -0.75 4.36 4.86 1o5mB1 GLN 344 HB2 0.02 0.07 0.02 -0.04 2.15 2.22 1o5mB1 GLN 344 HB3 0.14 -0.01 -0.06 -0.04 2.02 2.05 1o5mB1 GLN 344 HG2 0.06 -0.07 -0.15 -0.04 2.40 2.21 1o5mB1 GLN 344 HG3 0.01 0.17 -0.06 -0.04 2.39 2.47 1o5mB1 GLN 344 HE21 0.05 0.21 0.13 -0.04 6.97 7.32 1o5mB1 GLN 344 HE22 0.04 0.59 0.23 -0.04 7.69 8.50 1o5mB1 CYS 345 H -0.03 0.75 0.18 -0.55 8.50 8.85 1o5mB1 CYS 345 HA -0.06 0.12 0.60 -0.75 4.58 4.48 1o5mB1 CYS 345 HB2 -0.12 -0.08 -0.13 -0.04 2.97 2.60 1o5mB1 CYS 345 HB3 -0.14 0.24 -0.15 -0.04 2.97 2.87 1o5mB1 PRO 346 HA -0.03 0.08 0.38 -0.51 4.44 4.36 1o5mB1 PRO 346 HB2 -0.03 -0.03 0.07 -0.04 2.28 2.24 1o5mB1 PRO 346 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 1o5mB1 PRO 346 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 1o5mB1 PRO 346 HG3 -0.03 0.12 0.10 -0.04 2.03 2.17 1o5mB1 PRO 346 HD2 -0.05 0.02 0.20 -0.04 3.68 3.81 1o5mB1 PRO 346 HD3 -0.05 0.33 0.31 -0.04 3.65 4.20 1o5mB1 ALA 347 H -0.05 0.09 -0.22 -0.55 8.40 7.67 1o5mB1 ALA 347 HA -0.02 0.07 0.37 -0.75 4.34 4.01 1o5mB1 ALA 347 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.39 1o5mB1 GLY 348 H -0.04 0.51 -0.75 -0.55 8.43 7.60 1o5mB1 GLY 348 HA2 0.09 -0.08 0.12 -0.51 4.01 3.63 1o5mB1 GLY 348 HA3 0.02 0.26 0.65 -0.51 4.01 4.43 1o5mB1 GLY 349 H 0.46 0.04 0.03 -0.55 8.43 8.41 1o5mB1 GLY 349 HA2 -0.06 -0.03 0.37 -0.51 4.01 3.78 1o5mB1 GLY 349 HA3 -0.65 0.15 0.68 -0.51 4.01 3.68 1o5mB1 LEU 350 H -0.12 0.06 0.18 -0.55 8.37 7.94 1o5mB1 LEU 350 HA -0.12 0.31 1.08 -0.75 4.35 4.87 1o5mB1 LEU 350 HB2 -0.14 -0.11 0.01 -0.04 1.64 1.36 1o5mB1 LEU 350 HB3 -0.10 0.09 0.12 -0.04 1.64 1.71 1o5mB1 LEU 350 HG -0.23 0.07 -0.10 -0.04 1.64 1.34 1o5mB1 LEU 350 HD13 -0.53 -0.05 -0.09 -0.04 0.93 0.21 1o5mB1 LEU 350 HD23 -0.10 0.01 -0.15 -0.04 0.89 0.61 1o5mB1 LEU 351 H -0.10 0.62 0.21 -0.55 8.37 8.55 1o5mB1 LEU 351 HA -0.19 0.02 0.73 -0.75 4.35 4.16 1o5mB1 LEU 351 HB2 -0.18 -0.12 -0.11 -0.04 1.64 1.19 1o5mB1 LEU 351 HB3 -0.16 0.07 -0.42 -0.04 1.64 1.09 1o5mB1 LEU 351 HG -0.11 0.08 -0.47 -0.04 1.64 1.10 1o5mB1 LEU 351 HD13 -0.10 0.06 -0.34 -0.04 0.93 0.50 1o5mB1 LEU 351 HD23 -0.11 0.07 -0.37 -0.04 0.89 0.44 1o5mB1 ASP 352 H -0.51 0.20 0.09 -0.55 8.40 7.64 1o5mB1 ASP 352 HA -0.13 -0.18 0.55 -0.75 4.63 4.11 1o5mB1 ASP 352 HB2 -0.53 -0.02 0.14 -0.04 2.71 2.26 1o5mB1 ASP 352 HB3 -0.24 0.03 0.21 -0.04 2.70 2.66 1o5mB1 LYS 353 H -0.08 0.22 0.07 -0.55 8.42 8.07 1o5mB1 LYS 353 HA 0.06 0.21 0.45 -0.75 4.32 4.28 1o5mB1 LYS 353 HB2 0.11 0.08 0.07 -0.04 1.87 2.09 1o5mB1 LYS 353 HB3 0.14 0.02 -0.24 -0.04 1.79 1.66 1o5mB1 LYS 353 HG2 0.01 -0.17 -0.12 -0.04 1.46 1.14 1o5mB1 LYS 353 HG3 0.01 0.16 -0.31 -0.04 1.46 1.28 1o5mB1 LYS 353 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.59 1o5mB1 LYS 353 HD3 0.05 0.05 -0.03 -0.04 1.68 1.70 1o5mB1 LYS 353 HE2 0.05 -0.10 -0.01 -0.04 2.99 2.90 1o5mB1 LYS 353 HE3 0.09 0.05 -0.06 -0.04 2.99 3.02 1o5mB1 PRO 354 HA -0.07 0.07 0.48 -0.51 4.44 4.41 1o5mB1 PRO 354 HB2 -0.04 -0.02 0.06 -0.04 2.28 2.24 1o5mB1 PRO 354 HB3 -0.07 0.08 0.11 -0.04 2.02 2.10 1o5mB1 PRO 354 HG2 -0.09 0.03 0.06 -0.04 2.03 1.99 1o5mB1 PRO 354 HG3 -0.12 0.24 0.18 -0.04 2.03 2.28 1o5mB1 PRO 354 HD2 0.02 0.04 0.14 -0.04 3.68 3.84 1o5mB1 PRO 354 HD3 -0.02 0.09 0.16 -0.04 3.65 3.84 1o5mB1 GLY 355 H -0.05 0.19 0.20 -0.55 8.43 8.23 1o5mB1 GLY 355 HA2 -0.04 -0.00 0.35 -0.51 4.01 3.81 1o5mB1 GLY 355 HA3 -0.03 0.16 0.75 -0.51 4.01 4.38 1o5mB1 LYS 356 H -0.06 0.41 -0.08 -0.55 8.42 8.14 1o5mB1 LYS 356 HA -0.05 0.09 0.66 -0.75 4.32 4.27 1o5mB1 LYS 356 HB2 -0.12 0.01 0.09 -0.04 1.87 1.81 1o5mB1 LYS 356 HB3 -0.12 -0.01 0.13 -0.04 1.79 1.74 1o5mB1 LYS 356 HG2 -0.04 0.15 -0.18 -0.04 1.46 1.35 1o5mB1 LYS 356 HG3 -0.07 -0.25 0.06 -0.04 1.46 1.15 1o5mB1 LYS 356 HD2 -0.04 -0.06 0.04 -0.04 1.69 1.58 1o5mB1 LYS 356 HD3 -0.04 0.07 0.02 -0.04 1.68 1.69 1o5mB1 LYS 356 HE2 -0.01 0.07 -0.09 -0.04 2.99 2.92 1o5mB1 LYS 356 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1o5mB1 SER 357 H -0.06 0.08 0.15 -0.55 8.46 8.08 1o5mB1 SER 357 HA -0.07 0.14 0.66 -0.75 4.49 4.47 1o5mB1 SER 357 HB2 -0.05 -0.06 0.10 -0.04 3.95 3.90 1o5mB1 SER 357 HB3 -0.04 0.09 0.08 -0.04 3.93 4.02 1o5mB1 ARG 358 H -0.10 0.13 0.11 -0.55 8.46 8.05 1o5mB1 ARG 358 HA -0.11 0.17 0.48 -0.75 4.34 4.13 1o5mB1 ARG 358 HB2 -0.26 -0.04 0.02 -0.04 1.90 1.58 1o5mB1 ARG 358 HB3 -0.19 0.05 -0.05 -0.04 1.80 1.56 1o5mB1 ARG 358 HG2 -0.14 -0.09 0.08 -0.04 1.67 1.48 1o5mB1 ARG 358 HG3 -0.19 -0.07 -0.23 -0.04 1.67 1.15 1o5mB1 ARG 358 HD2 -0.93 0.13 0.00 -0.04 3.22 2.38 1o5mB1 ARG 358 HD3 -0.31 0.00 -0.01 -0.04 3.22 2.86 1o5mB1 ASP 359 H -0.02 0.44 0.32 -0.55 8.40 8.59 1o5mB1 ASP 359 HA -0.01 0.17 0.41 -0.75 4.63 4.44 1o5mB1 ASP 359 HB2 0.16 -0.06 0.17 -0.04 2.71 2.95 1o5mB1 ASP 359 HB3 0.06 0.25 -0.03 -0.04 2.70 2.94 1o5mB1 PHE 360 H 0.03 0.25 0.14 -0.55 8.34 8.21 1o5mB1 PHE 360 HA 0.08 0.12 0.56 -0.75 4.62 4.62 1o5mB1 PHE 360 HB2 0.35 0.01 0.07 -0.04 3.15 3.54 1o5mB1 PHE 360 HB3 0.19 0.08 0.03 -0.04 3.06 3.32 1o5mB1 PHE 360 HD2 -0.16 -0.02 0.01 -0.04 7.28 7.07 1o5mB1 PHE 360 HE2 -0.97 0.05 -0.09 -0.04 7.38 6.33 1o5mB1 PHE 360 HZ -0.48 0.07 0.04 -0.04 7.32 6.91 1o5mB1 TYR 361 H -0.16 0.08 -0.19 -0.55 8.29 7.47 1o5mB1 TYR 361 HA -1.72 0.17 0.43 -0.75 4.56 2.69 1o5mB1 TYR 361 HB2 -1.89 0.08 0.04 -0.04 3.06 1.25 1o5mB1 TYR 361 HB3 -0.61 -0.06 0.06 -0.04 2.98 2.34 1o5mB1 TYR 361 HD2 -0.75 0.01 -0.05 -0.04 7.15 6.32 1o5mB1 TYR 361 HE2 -0.35 0.02 -0.06 -0.04 6.85 6.41 1o5mB1 HIS 362 H -0.10 0.11 -0.16 -0.55 8.41 7.72 1o5mB1 HIS 362 HA -0.44 0.03 0.41 -0.75 4.63 3.87 1o5mB1 HIS 362 HB2 -0.12 0.12 0.05 -0.04 3.26 3.27 1o5mB1 HIS 362 HB3 -0.14 0.06 -0.33 -0.04 3.20 2.74 1o5mB1 HIS 362 HD2 -0.14 -0.10 -0.13 -0.04 6.97 6.56 1o5mB1 HIS 362 HE1 0.09 0.07 -0.01 -0.04 7.75 7.86 1o5mB1 THR 363 H -0.07 0.28 -0.33 -0.55 8.28 7.61 1o5mB1 THR 363 HA -0.11 0.02 0.47 -0.75 4.39 4.01 1o5mB1 THR 363 HB 0.06 0.10 0.19 -0.04 4.32 4.64 1o5mB1 THR 363 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1o5mB1 CYS 364 H -0.17 0.47 -0.14 -0.55 8.50 8.11 1o5mB1 CYS 364 HA -0.23 0.08 0.30 -0.75 4.58 3.98 1o5mB1 CYS 364 HB2 -0.07 0.12 0.23 -0.04 2.97 3.21 1o5mB1 CYS 364 HB3 -0.44 0.03 0.24 -0.04 2.97 2.76 1o5mB1 TYR 365 H -0.41 0.45 -0.13 -0.55 8.29 7.64 1o5mB1 TYR 365 HA -0.35 0.11 0.52 -0.75 4.56 4.09 1o5mB1 TYR 365 HB2 -0.67 -0.05 0.11 -0.04 3.06 2.40 1o5mB1 TYR 365 HB3 -0.51 0.05 0.18 -0.04 2.98 2.65 1o5mB1 TYR 365 HD2 -1.02 0.09 0.03 -0.04 7.15 6.22 1o5mB1 TYR 365 HE2 -0.32 0.02 -0.05 -0.04 6.85 6.46 1o5mB1 CYS 366 H -0.14 0.56 -0.26 -0.55 8.50 8.12 1o5mB1 CYS 366 HA -0.00 0.08 0.48 -0.75 4.58 4.39 1o5mB1 CYS 366 HB2 -0.09 0.16 0.19 -0.04 2.97 3.20 1o5mB1 CYS 366 HB3 -0.04 -0.02 -0.01 -0.04 2.97 2.86 1o5mB1 LEU 367 H -0.14 0.60 -0.12 -0.55 8.37 8.17 1o5mB1 LEU 367 HA -0.05 0.02 0.33 -0.75 4.35 3.90 1o5mB1 LEU 367 HB2 -0.17 0.14 0.15 -0.04 1.64 1.72 1o5mB1 LEU 367 HB3 -0.12 0.01 0.01 -0.04 1.64 1.50 1o5mB1 LEU 367 HG -0.15 0.01 0.05 -0.04 1.64 1.51 1o5mB1 LEU 367 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 1o5mB1 LEU 367 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1o5mB1 SER 368 H -0.19 0.55 -0.08 -0.55 8.46 8.19 1o5mB1 SER 368 HA -0.04 0.06 0.26 -0.75 4.49 4.02 1o5mB1 SER 368 HB2 -0.33 -0.08 0.11 -0.04 3.95 3.61 1o5mB1 SER 368 HB3 -0.38 -0.03 -0.06 -0.04 3.93 3.41 1o5mB1 GLY 369 H 0.02 0.49 -0.40 -0.55 8.43 7.99 1o5mB1 GLY 369 HA2 0.12 0.06 0.27 -0.51 4.01 3.96 1o5mB1 GLY 369 HA3 0.07 -0.04 -0.06 -0.51 4.01 3.46 1o5mB1 LEU 370 H 0.04 0.47 -0.28 -0.55 8.37 8.06 1o5mB1 LEU 370 HA 0.10 -0.02 0.46 -0.75 4.35 4.14 1o5mB1 LEU 370 HB2 0.04 0.01 0.08 -0.04 1.64 1.73 1o5mB1 LEU 370 HB3 0.03 0.14 0.17 -0.04 1.64 1.93 1o5mB1 LEU 370 HG 0.03 0.02 -0.15 -0.04 1.64 1.50 1o5mB1 LEU 370 HD13 0.05 -0.02 0.04 -0.04 0.93 0.96 1o5mB1 LEU 370 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1o5mB1 SER 371 H 0.07 0.59 -0.09 -0.55 8.46 8.48 1o5mB1 SER 371 HA 0.08 -0.01 0.30 -0.75 4.49 4.10 1o5mB1 SER 371 HB2 0.09 0.03 0.06 -0.04 3.95 4.09 1o5mB1 SER 371 HB3 0.14 0.08 0.08 -0.04 3.93 4.19 1o5mB1 ILE 372 H 0.18 0.39 -0.25 -0.55 8.25 8.02 1o5mB1 ILE 372 HA 0.29 0.06 0.48 -0.75 4.18 4.26 1o5mB1 ILE 372 HB 0.13 0.11 0.10 -0.04 1.89 2.20 1o5mB1 ILE 372 HG12 0.23 0.09 0.05 -0.04 1.49 1.82 1o5mB1 ILE 372 HG13 0.20 -0.08 -0.05 -0.04 1.21 1.24 1o5mB1 ILE 372 HG23 -0.05 -0.03 -0.18 -0.04 0.93 0.63 1o5mB1 ILE 372 HD13 0.09 -0.01 -0.00 -0.04 0.88 0.92 1o5mB1 ALA 373 H 0.24 0.47 -0.24 -0.55 8.40 8.32 1o5mB1 ALA 373 HA 0.52 -0.07 0.44 -0.75 4.34 4.47 1o5mB1 ALA 373 HB3 0.27 0.02 0.18 -0.04 1.41 1.84 1o5mB1 GLN 374 H 0.06 0.38 -0.22 -0.55 8.47 8.14 1o5mB1 GLN 374 HA -0.08 0.27 0.75 -0.75 4.36 4.55 1o5mB1 GLN 374 HB2 -0.51 0.11 0.09 -0.04 2.15 1.79 1o5mB1 GLN 374 HB3 -0.42 -0.16 0.01 -0.04 2.02 1.41 1o5mB1 GLN 374 HG2 -0.07 -0.01 0.10 -0.04 2.40 2.38 1o5mB1 GLN 374 HG3 -0.03 0.23 0.02 -0.04 2.39 2.57 1o5mB1 GLN 374 HE21 -0.01 0.26 -0.43 -0.04 6.97 6.75 1o5mB1 GLN 374 HE22 -0.02 -0.06 -0.12 -0.04 7.69 7.45 1o5mB1 HIS 375 H 0.18 0.39 -0.15 -0.55 8.41 8.29 1o5mB1 HIS 375 HA 0.04 0.16 1.22 -0.75 4.63 5.29 1o5mB1 HIS 375 HB2 0.20 0.04 0.19 -0.04 3.26 3.65 1o5mB1 HIS 375 HB3 0.10 -0.04 -0.03 -0.04 3.20 3.18 1o5mB1 HIS 375 HD2 0.10 -0.01 -0.03 -0.04 6.97 7.00 1o5mB1 HIS 375 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.63 1o5mB1 PHE 376 H 0.02 0.63 0.29 -0.55 8.34 8.73 1o5mB1 PHE 376 HA -1.04 0.15 0.89 -0.75 4.62 3.87 1o5mB1 PHE 376 HB2 -1.08 -0.11 -0.04 -0.04 3.15 1.89 1o5mB1 PHE 376 HB3 -0.47 0.25 0.12 -0.04 3.06 2.92 1o5mB1 PHE 376 HD2 -1.17 -0.07 -0.59 -0.04 7.28 5.40 1o5mB1 PHE 376 HE2 -0.55 0.04 -0.42 -0.04 7.38 6.41 1o5mB1 PHE 376 HZ -0.27 0.15 -0.29 -0.04 7.32 6.87 1o5mB1 GLY 377 H -2.14 0.20 -0.02 -0.55 8.43 5.93 1o5mB1 GLY 377 HA2 -0.40 0.25 0.43 -0.51 4.01 3.78 1o5mB1 GLY 377 HA3 -0.28 0.03 0.21 -0.51 4.01 3.46 1o5mB1 SER 378 H -0.24 0.42 -0.12 -0.55 8.46 7.98 1o5mB1 SER 378 HA -0.21 0.10 0.64 -0.75 4.49 4.27 1o5mB1 SER 378 HB2 -0.36 0.03 -0.20 -0.04 3.95 3.38 1o5mB1 SER 378 HB3 0.10 -0.02 0.07 -0.04 3.93 4.04 1o5mB1 GLY 379 H -0.09 0.18 0.01 -0.55 8.43 7.99 1o5mB1 GLY 379 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 1o5mB1 GLY 379 HA3 0.01 0.05 0.58 -0.51 4.01 4.14 1o5mB1 ALA 380 H 0.03 0.17 0.26 -0.55 8.40 8.32 1o5mB1 ALA 380 HA 0.01 0.15 0.61 -0.75 4.34 4.36 1o5mB1 ALA 380 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 1o5mB1 MET 381 H 0.03 0.25 -0.13 -0.55 8.47 8.06 1o5mB1 MET 381 HA 0.03 0.10 0.61 -0.75 4.52 4.50 1o5mB1 MET 381 HB2 0.20 -0.13 0.02 -0.04 2.15 2.20 1o5mB1 MET 381 HB3 0.11 0.23 0.07 -0.04 2.03 2.40 1o5mB1 MET 381 HG2 0.07 0.01 0.14 -0.04 2.63 2.81 1o5mB1 MET 381 HG3 0.07 0.01 0.11 -0.04 2.56 2.71 1o5mB1 MET 381 HE3 -0.04 0.04 0.05 -0.04 2.10 2.11 1o5mB1 LEU 382 H 0.05 0.32 0.21 -0.55 8.37 8.40 1o5mB1 LEU 382 HA 0.04 0.27 0.71 -0.75 4.35 4.61 1o5mB1 LEU 382 HB2 0.03 -0.04 0.06 -0.04 1.64 1.65 1o5mB1 LEU 382 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.60 1o5mB1 LEU 382 HG 0.01 -0.06 -0.04 -0.04 1.64 1.50 1o5mB1 LEU 382 HD13 -0.02 0.01 0.07 -0.04 0.93 0.95 1o5mB1 LEU 382 HD23 -0.01 0.11 -0.40 -0.04 0.89 0.56 1o5mB1 HIS 383 H 0.13 0.63 0.14 -0.55 8.41 8.76 1o5mB1 HIS 383 HA -0.05 0.02 0.68 -0.75 4.63 4.53 1o5mB1 HIS 383 HB2 -0.18 0.04 -0.06 -0.04 3.26 3.01 1o5mB1 HIS 383 HB3 -0.30 0.12 0.12 -0.04 3.20 3.11 1o5mB1 HIS 383 HD2 -0.09 -0.06 0.20 -0.04 6.97 6.97 1o5mB1 HIS 383 HE1 -0.04 -0.11 -0.01 -0.04 7.75 7.55 1o5mB1 ASP 384 H -0.12 0.07 0.19 -0.55 8.40 7.99 1o5mB1 ASP 384 HA -0.12 0.52 1.10 -0.75 4.63 5.38 1o5mB1 ASP 384 HB2 -0.04 -0.08 0.13 -0.04 2.71 2.69 1o5mB1 ASP 384 HB3 -0.06 -0.03 0.11 -0.04 2.70 2.67 1o5mB1 VAL 385 H -0.16 0.53 0.13 -0.55 8.24 8.19 1o5mB1 VAL 385 HA -0.14 0.03 0.49 -0.75 4.13 3.76 1o5mB1 VAL 385 HB -0.09 0.16 0.21 -0.04 2.12 2.36 1o5mB1 VAL 385 HG13 -0.07 -0.06 -0.07 -0.04 0.97 0.73 1o5mB1 VAL 385 HG23 -0.14 -0.00 -0.19 -0.04 0.95 0.58 1o5mB1 VAL 386 H -0.07 0.18 -0.00 -0.55 8.24 7.80 1o5mB1 VAL 386 HA -0.05 0.17 0.92 -0.75 4.13 4.42 1o5mB1 VAL 386 HB -0.03 -0.02 0.15 -0.04 2.12 2.18 1o5mB1 VAL 386 HG13 -0.02 0.05 -0.15 -0.04 0.97 0.81 1o5mB1 VAL 386 HG23 -0.06 -0.00 -0.04 -0.04 0.95 0.80 1o5mB1 MET 387 H -0.02 0.16 -0.02 -0.55 8.47 8.04 1o5mB1 MET 387 HA -0.03 0.04 0.47 -0.75 4.52 4.25 1o5mB1 MET 387 HB2 -0.00 0.02 -0.05 -0.04 2.15 2.08 1o5mB1 MET 387 HB3 -0.02 -0.05 -0.00 -0.04 2.03 1.91 1o5mB1 MET 387 HG2 -0.01 0.07 -0.05 -0.04 2.63 2.60 1o5mB1 MET 387 HG3 -0.00 0.03 0.03 -0.04 2.56 2.58 1o5mB1 MET 387 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.04 1o5mB1 GLY 388 H -0.03 0.02 0.14 -0.55 8.43 8.02 1o5mB1 GLY 388 HA2 -0.03 -0.11 0.39 -0.51 4.01 3.74 1o5mB1 GLY 388 HA3 -0.02 0.22 0.61 -0.51 4.01 4.32 1o5mB1 VAL 389 H -0.01 0.39 0.26 -0.55 8.24 8.33 1o5mB1 VAL 389 HA -0.01 0.11 0.46 -0.75 4.13 3.93 1o5mB1 VAL 389 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 1o5mB1 VAL 389 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 1o5mB1 VAL 389 HG23 -0.00 -0.03 0.03 -0.04 0.95 0.91 1o5mB1 PRO 390 HA -0.01 0.14 0.48 -0.51 4.44 4.54 1o5mB1 PRO 390 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 1o5mB1 PRO 390 HB3 -0.00 0.06 0.15 -0.04 2.02 2.18 1o5mB1 PRO 390 HG2 -0.00 0.00 0.05 -0.04 2.03 2.03 1o5mB1 PRO 390 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 1o5mB1 PRO 390 HD2 -0.01 0.03 0.25 -0.04 3.68 3.91 1o5mB1 PRO 390 HD3 -0.01 0.21 0.22 -0.04 3.65 4.02 1o5mB1 GLU 391 H -0.00 0.05 -0.41 -0.55 8.60 7.70 1o5mB1 GLU 391 HA 0.01 0.13 0.49 -0.75 4.29 4.16 1o5mB1 GLU 391 HB2 -0.00 -0.04 -0.04 -0.04 2.09 1.97 1o5mB1 GLU 391 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1o5mB1 GLU 391 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1o5mB1 GLU 391 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 1o5mB1 ASN 392 H 0.00 0.37 -0.54 -0.55 8.53 7.82 1o5mB1 ASN 392 HA 0.02 -0.03 0.54 -0.75 4.76 4.54 1o5mB1 ASN 392 HB2 -0.00 0.22 0.02 -0.04 2.88 3.08 1o5mB1 ASN 392 HB3 0.01 -0.08 -0.05 -0.04 2.79 2.62 1o5mB1 ASN 392 HD21 0.00 0.15 0.12 -0.04 7.03 7.27 1o5mB1 ASN 392 HD22 -0.00 0.57 0.16 -0.04 7.74 8.43 1o5mB1 VAL 393 H 0.01 0.22 -0.23 -0.55 8.24 7.68 1o5mB1 VAL 393 HA -0.01 -0.07 0.32 -0.75 4.13 3.62 1o5mB1 VAL 393 HB 0.02 -0.07 0.12 -0.04 2.12 2.15 1o5mB1 VAL 393 HG13 0.04 0.05 0.01 -0.04 0.97 1.03 1o5mB1 VAL 393 HG23 0.13 0.02 -0.07 -0.04 0.95 0.99 1o5mB1 LEU 394 H 0.08 0.03 0.15 -0.55 8.37 8.08 1o5mB1 LEU 394 HA 0.06 0.24 0.85 -0.75 4.35 4.75 1o5mB1 LEU 394 HB2 0.10 -0.08 0.01 -0.04 1.64 1.63 1o5mB1 LEU 394 HB3 0.05 0.08 0.13 -0.04 1.64 1.86 1o5mB1 LEU 394 HG 0.03 0.10 -0.04 -0.04 1.64 1.69 1o5mB1 LEU 394 HD13 0.01 -0.07 -0.02 -0.04 0.93 0.81 1o5mB1 LEU 394 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 1o5mB1 GLN 395 H 0.05 0.60 0.31 -0.55 8.47 8.88 1o5mB1 GLN 395 HA 0.03 0.03 0.52 -0.75 4.36 4.19 1o5mB1 GLN 395 HB2 0.02 -0.01 0.25 -0.04 2.15 2.37 1o5mB1 GLN 395 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 1o5mB1 GLN 395 HG2 0.02 0.07 0.07 -0.04 2.40 2.51 1o5mB1 GLN 395 HG3 0.01 0.03 0.11 -0.04 2.39 2.50 1o5mB1 GLN 395 HE21 0.02 -0.05 -0.08 -0.04 6.97 6.82 1o5mB1 GLN 395 HE22 0.03 0.03 -0.19 -0.04 7.69 7.52 1o5mB1 PRO 396 HA 0.14 0.12 0.48 -0.51 4.44 4.67 1o5mB1 PRO 396 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.20 1o5mB1 PRO 396 HB3 -0.36 0.07 0.08 -0.04 2.02 1.76 1o5mB1 PRO 396 HG2 -0.01 -0.09 0.05 -0.04 2.03 1.94 1o5mB1 PRO 396 HG3 -0.10 0.03 0.05 -0.04 2.03 1.96 1o5mB1 PRO 396 HD2 -0.04 0.04 0.23 -0.04 3.68 3.87 1o5mB1 PRO 396 HD3 -0.22 0.19 0.18 -0.04 3.65 3.76 1o5mB1 THR 397 H 0.18 0.25 0.08 -0.55 8.28 8.24 1o5mB1 THR 397 HA 0.20 0.11 0.64 -0.75 4.39 4.59 1o5mB1 THR 397 HB 0.17 0.08 -0.22 -0.04 4.32 4.32 1o5mB1 THR 397 HG23 0.23 -0.00 -0.15 -0.04 1.22 1.26 1o5mB1 HIS 398 H 0.31 0.62 0.14 -0.55 8.41 8.93 1o5mB1 HIS 398 HA 0.16 0.16 0.62 -0.75 4.63 4.83 1o5mB1 HIS 398 HB2 0.18 0.06 0.03 -0.04 3.26 3.49 1o5mB1 HIS 398 HB3 0.27 -0.21 0.16 -0.04 3.20 3.38 1o5mB1 HIS 398 HD2 0.15 0.01 0.06 -0.04 6.97 7.15 1o5mB1 HIS 398 HE1 0.12 0.07 -0.02 -0.04 7.75 7.88 1o5mB1 PRO 399 HA 0.36 0.09 0.28 -0.51 4.44 4.66 1o5mB1 PRO 399 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 1o5mB1 PRO 399 HB3 -0.04 0.08 0.14 -0.04 2.02 2.16 1o5mB1 PRO 399 HG2 -0.11 -0.03 0.03 -0.04 2.03 1.89 1o5mB1 PRO 399 HG3 -0.12 0.07 0.06 -0.04 2.03 2.00 1o5mB1 PRO 399 HD2 -0.41 0.02 0.26 -0.04 3.68 3.51 1o5mB1 PRO 399 HD3 -0.01 0.35 0.30 -0.04 3.65 4.24 1o5mB1 VAL 400 H 0.52 0.01 -0.36 -0.55 8.24 7.86 1o5mB1 VAL 400 HA 0.16 0.15 0.58 -0.75 4.13 4.26 1o5mB1 VAL 400 HB 0.12 -0.08 0.06 -0.04 2.12 2.18 1o5mB1 VAL 400 HG13 -0.49 0.03 -0.16 -0.04 0.97 0.30 1o5mB1 VAL 400 HG23 0.06 0.00 -0.05 -0.04 0.95 0.92 1o5mB1 TYR 401 H 0.43 -0.00 -0.05 -0.55 8.29 8.12 1o5mB1 TYR 401 HA 0.41 0.19 0.54 -0.75 4.56 4.95 1o5mB1 TYR 401 HB2 0.02 -0.06 -0.02 -0.04 3.06 2.95 1o5mB1 TYR 401 HB3 0.03 0.04 -0.06 -0.04 2.98 2.95 1o5mB1 TYR 401 HD2 -0.31 -0.03 -0.04 -0.04 7.15 6.72 1o5mB1 TYR 401 HE2 -0.10 0.05 0.00 -0.04 6.85 6.76 1o5mB1 ASN 402 H 0.43 0.51 -0.10 -0.55 8.53 8.82 1o5mB1 ASN 402 HA 0.15 0.09 0.21 -0.75 4.76 4.46 1o5mB1 ASN 402 HB2 0.02 0.02 -0.27 -0.04 2.88 2.61 1o5mB1 ASN 402 HB3 0.08 0.09 0.09 -0.04 2.79 3.01 1o5mB1 ASN 402 HD21 -0.85 -0.06 -0.08 -0.04 7.03 6.00 1o5mB1 ASN 402 HD22 -0.35 -0.02 -0.06 -0.04 7.74 7.27 1o5mB1 ILE 403 H 0.22 0.13 -0.06 -0.55 8.25 7.99 1o5mB1 ILE 403 HA 0.03 0.19 0.43 -0.75 4.18 4.07 1o5mB1 ILE 403 HB 0.08 -0.03 0.04 -0.04 1.89 1.95 1o5mB1 ILE 403 HG12 0.09 -0.10 -0.23 -0.04 1.49 1.21 1o5mB1 ILE 403 HG13 0.07 0.04 -0.40 -0.04 1.21 0.88 1o5mB1 ILE 403 HG23 0.05 0.06 -0.18 -0.04 0.93 0.82 1o5mB1 ILE 403 HD13 -0.07 0.02 -0.23 -0.04 0.88 0.56 1o5mB1 GLY 404 H 0.16 0.18 0.07 -0.55 8.43 8.30 1o5mB1 GLY 404 HA2 0.15 0.34 0.46 -0.51 4.01 4.45 1o5mB1 GLY 404 HA3 0.11 0.06 0.35 -0.51 4.01 4.02 1o5mB1 PRO 405 HA 0.29 0.03 0.41 -0.51 4.44 4.66 1o5mB1 PRO 405 HB2 0.10 0.05 -0.01 -0.04 2.28 2.38 1o5mB1 PRO 405 HB3 0.18 0.06 0.04 -0.04 2.02 2.26 1o5mB1 PRO 405 HG2 0.08 0.11 -0.15 -0.04 2.03 2.04 1o5mB1 PRO 405 HG3 0.17 0.02 -0.20 -0.04 2.03 1.98 1o5mB1 PRO 405 HD2 0.09 0.16 0.07 -0.04 3.68 3.96 1o5mB1 PRO 405 HD3 0.15 0.22 -0.07 -0.04 3.65 3.91 1o5mB1 ASP 406 H 0.08 0.16 -0.29 -0.55 8.40 7.80 1o5mB1 ASP 406 HA 0.06 0.09 0.44 -0.75 4.63 4.46 1o5mB1 ASP 406 HB2 0.04 0.05 -0.02 -0.04 2.71 2.74 1o5mB1 ASP 406 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 1o5mB1 LYS 407 H 0.07 0.15 -0.30 -0.55 8.42 7.79 1o5mB1 LYS 407 HA 0.05 0.11 0.40 -0.75 4.32 4.14 1o5mB1 LYS 407 HB2 0.05 0.07 -0.04 -0.04 1.87 1.90 1o5mB1 LYS 407 HB3 0.04 0.15 -0.16 -0.04 1.79 1.78 1o5mB1 LYS 407 HG2 0.06 -0.16 0.06 -0.04 1.46 1.38 1o5mB1 LYS 407 HG3 0.06 -0.07 0.06 -0.04 1.46 1.47 1o5mB1 LYS 407 HD2 0.03 0.31 0.08 -0.04 1.69 2.06 1o5mB1 LYS 407 HD3 0.04 -0.11 -0.07 -0.04 1.68 1.49 1o5mB1 LYS 407 HE2 0.03 -0.13 -0.01 -0.04 2.99 2.84 1o5mB1 LYS 407 HE3 0.03 0.06 0.10 -0.04 2.99 3.14 1o5mB1 VAL 408 H 0.03 0.30 -0.33 -0.55 8.24 7.68 1o5mB1 VAL 408 HA -0.18 0.07 0.41 -0.75 4.13 3.68 1o5mB1 VAL 408 HB -0.00 0.13 0.15 -0.04 2.12 2.36 1o5mB1 VAL 408 HG13 -0.28 -0.00 -0.12 -0.04 0.97 0.52 1o5mB1 VAL 408 HG23 -0.19 0.02 -0.10 -0.04 0.95 0.64 1o5mB1 ILE 409 H 0.04 0.51 -0.02 -0.55 8.25 8.22 1o5mB1 ILE 409 HA 0.02 0.02 0.34 -0.75 4.18 3.80 1o5mB1 ILE 409 HB 0.04 0.07 0.15 -0.04 1.89 2.11 1o5mB1 ILE 409 HG12 0.07 -0.03 0.04 -0.04 1.49 1.53 1o5mB1 ILE 409 HG13 0.08 0.13 0.14 -0.04 1.21 1.52 1o5mB1 ILE 409 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.84 1o5mB1 ILE 409 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.85 1o5mB1 GLN 410 H 0.04 0.56 -0.23 -0.55 8.47 8.29 1o5mB1 GLN 410 HA 0.03 -0.01 0.35 -0.75 4.36 3.98 1o5mB1 GLN 410 HB2 0.05 0.05 0.12 -0.04 2.15 2.33 1o5mB1 GLN 410 HB3 0.09 0.07 0.13 -0.04 2.02 2.27 1o5mB1 GLN 410 HG2 0.16 0.01 -0.08 -0.04 2.40 2.45 1o5mB1 GLN 410 HG3 0.06 -0.07 0.04 -0.04 2.39 2.38 1o5mB1 GLN 410 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 1o5mB1 GLN 410 HE22 0.04 -0.04 -0.03 -0.04 7.69 7.62 1o5mB1 ALA 411 H 0.03 0.51 -0.23 -0.55 8.40 8.16 1o5mB1 ALA 411 HA -0.28 -0.00 0.45 -0.75 4.34 3.75 1o5mB1 ALA 411 HB3 0.11 0.00 0.13 -0.04 1.41 1.61 1o5mB1 THR 412 H -0.02 0.63 0.05 -0.55 8.28 8.40 1o5mB1 THR 412 HA 0.07 0.24 0.43 -0.75 4.39 4.37 1o5mB1 THR 412 HB 0.01 0.00 0.04 -0.04 4.32 4.33 1o5mB1 THR 412 HG23 -0.09 0.05 0.04 -0.04 1.22 1.18 1o5mB1 THR 413 H -0.01 0.52 -0.15 -0.55 8.28 8.10 1o5mB1 THR 413 HA -0.01 -0.02 0.33 -0.75 4.39 3.93 1o5mB1 THR 413 HB -0.00 0.15 0.15 -0.04 4.32 4.58 1o5mB1 THR 413 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.01 1o5mB1 HIS 414 H -0.08 0.43 -0.31 -0.55 8.41 7.90 1o5mB1 HIS 414 HA -0.21 -0.03 0.44 -0.75 4.63 4.07 1o5mB1 HIS 414 HB2 -0.41 -0.03 0.12 -0.04 3.26 2.90 1o5mB1 HIS 414 HB3 -0.89 0.21 0.23 -0.04 3.20 2.71 1o5mB1 HIS 414 HD2 -2.62 0.07 -0.15 -0.04 6.97 4.23 1o5mB1 HIS 414 HE1 -0.10 -0.07 -0.03 -0.04 7.75 7.50 1o5mB1 PHE 415 H -0.09 0.64 0.03 -0.55 8.34 8.37 1o5mB1 PHE 415 HA -0.26 -0.02 0.54 -0.75 4.62 4.13 1o5mB1 PHE 415 HB2 -0.10 0.19 0.09 -0.04 3.15 3.29 1o5mB1 PHE 415 HB3 -0.08 0.18 -0.08 -0.04 3.06 3.05 1o5mB1 PHE 415 HD2 -0.09 0.13 0.02 -0.04 7.28 7.30 1o5mB1 PHE 415 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 1o5mB1 PHE 415 HZ 0.15 -0.05 0.03 -0.04 7.32 7.41 1o5mB1 LEU 416 H -0.04 0.37 -0.47 -0.55 8.37 7.68 1o5mB1 LEU 416 HA -0.00 0.12 0.58 -0.75 4.35 4.29 1o5mB1 LEU 416 HB2 -0.02 0.13 0.09 -0.04 1.64 1.80 1o5mB1 LEU 416 HB3 -0.02 -0.12 0.05 -0.04 1.64 1.52 1o5mB1 LEU 416 HG 0.02 0.16 -0.01 -0.04 1.64 1.77 1o5mB1 LEU 416 HD13 0.01 -0.06 -0.08 -0.04 0.93 0.76 1o5mB1 LEU 416 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1o5mB1 GLN 417 H -0.17 0.39 -0.39 -0.55 8.47 7.75 1o5mB1 GLN 417 HA -0.07 -0.01 0.56 -0.75 4.36 4.08 1o5mB1 GLN 417 HB2 -0.23 0.02 -0.08 -0.04 2.15 1.82 1o5mB1 GLN 417 HB3 -0.11 -0.15 0.10 -0.04 2.02 1.83 1o5mB1 GLN 417 HG2 -0.11 -0.10 0.06 -0.04 2.40 2.22 1o5mB1 GLN 417 HG3 -0.23 0.31 0.24 -0.04 2.39 2.67 1o5mB1 GLN 417 HE21 -0.01 -0.10 0.02 -0.04 6.97 6.83 1o5mB1 GLN 417 HE22 -0.05 -0.01 0.00 -0.04 7.69 7.59 1o5mB1 LYS 418 H -0.09 0.28 -0.44 -0.55 8.42 7.62 1o5mB1 LYS 418 HA -0.04 0.05 0.84 -0.75 4.32 4.41 1o5mB1 LYS 418 HB2 0.03 0.27 0.15 -0.04 1.87 2.28 1o5mB1 LYS 418 HB3 0.01 0.01 0.09 -0.04 1.79 1.85 1o5mB1 LYS 418 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 1o5mB1 LYS 418 HG3 -0.07 -0.05 -0.02 -0.04 1.46 1.28 1o5mB1 LYS 418 HD2 -0.27 -0.02 0.04 -0.04 1.69 1.39 1o5mB1 LYS 418 HD3 -0.17 -0.01 0.03 -0.04 1.68 1.49 1o5mB1 LYS 418 HE2 -0.31 -0.04 -0.10 -0.04 2.99 2.49 1o5mB1 LYS 418 HE3 -1.17 0.02 -0.07 -0.04 2.99 1.73 1o5mB1 PRO 419 HA -0.02 0.11 0.65 -0.51 4.44 4.68 1o5mB1 PRO 419 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.24 1o5mB1 PRO 419 HB3 -0.02 -0.01 0.04 -0.04 2.02 2.00 1o5mB1 PRO 419 HG2 -0.02 -0.02 -0.03 -0.04 2.03 1.92 1o5mB1 PRO 419 HG3 -0.01 -0.04 0.04 -0.04 2.03 1.97 1o5mB1 PRO 419 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 1o5mB1 PRO 419 HD3 -0.02 0.16 0.14 -0.04 3.65 3.88 1o5mB1 VAL 420 H -0.02 0.04 0.11 -0.55 8.24 7.81 1o5mB1 VAL 420 HA -0.04 0.34 0.51 -0.75 4.13 4.18 1o5mB1 VAL 420 HB -0.04 -0.13 0.06 -0.04 2.12 1.97 1o5mB1 VAL 420 HG13 -0.07 0.01 -0.36 -0.04 0.97 0.50 1o5mB1 VAL 420 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.86 1o5mB1 PRO 421 HA -0.11 -0.06 0.44 -0.51 4.44 4.19 1o5mB1 PRO 421 HB2 -0.35 0.02 0.08 -0.04 2.28 1.98 1o5mB1 PRO 421 HB3 -0.12 -0.11 0.06 -0.04 2.02 1.80 1o5mB1 PRO 421 HG2 -0.04 0.08 -0.09 -0.04 2.03 1.94 1o5mB1 PRO 421 HG3 -0.03 0.02 0.00 -0.04 2.03 1.98 1o5mB1 PRO 421 HD2 -0.09 0.03 0.24 -0.04 3.68 3.82 1o5mB1 PRO 421 HD3 -0.05 0.41 0.28 -0.04 3.65 4.26 1o5mB1 GLY 422 H -0.11 0.03 0.18 -0.55 8.43 7.98 1o5mB1 GLY 422 HA2 -0.19 0.22 0.70 -0.51 4.01 4.23 1o5mB1 GLY 422 HA3 -0.08 -0.01 0.30 -0.51 4.01 3.71 1o5mB1 PHE 423 H 0.02 0.02 -0.03 -0.55 8.34 7.80 1o5mB1 PHE 423 HA -0.01 0.03 0.15 -0.75 4.62 4.04 1o5mB1 PHE 423 HB2 -0.04 0.38 0.24 -0.04 3.15 3.69 1o5mB1 PHE 423 HB3 -0.04 -0.03 0.07 -0.04 3.06 3.01 1o5mB1 PHE 423 HD2 -0.05 -0.03 -0.08 -0.04 7.28 7.08 1o5mB1 PHE 423 HE2 0.10 0.07 -0.05 -0.04 7.38 7.46 1o5mB1 PHE 423 HZ 0.14 -0.11 -0.29 -0.04 7.32 7.02