============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TRP 1 1.040 4.769 1.669 67.225 -99.200 -91.000 TRP6 1 1.020 5.664 -0.520 67.209 -99.200 -91.000 HIS 9 0.900 1.687 22.544 68.523 -99.200 -91.000 PHE 14 1.000 15.405 19.694 70.993 -99.200 -91.000 TYR 21 0.840 20.168 24.007 80.916 -99.200 -91.000 TRP 38 1.040 14.706 20.512 65.400 -99.200 -91.000 TRP6 38 1.020 13.180 18.964 66.340 -99.200 -91.000 PHE 41 1.000 15.261 14.767 69.972 -99.200 -91.000 TYR 57 0.840 18.602 9.932 70.196 -99.200 -91.000 PHE 60 1.000 20.459 15.856 72.289 -99.200 -91.000 HIS 66 0.900 25.437 21.716 80.808 -99.200 -91.000 PHE 75 1.000 23.496 9.874 88.853 -99.200 -91.000 TRP 76 1.040 15.598 11.349 88.753 -99.200 -91.000 TRP6 76 1.020 13.716 10.619 87.531 -99.200 -91.000 HIS 80 0.900 10.423 12.840 85.183 -99.200 -91.000 PHE 86 1.000 15.578 18.873 97.318 -99.200 -91.000 PHE 93 1.000 20.942 18.796 95.695 -99.200 -91.000 TYR 101 0.840 23.481 15.727 78.601 -99.200 -91.000 PHE 107 1.000 7.740 14.936 83.396 -99.200 -91.000 TRP 110 1.040 11.939 11.287 70.593 -99.200 -91.000 TRP6 110 1.020 12.196 11.941 72.849 -99.200 -91.000 TYR 121 0.840 2.458 14.504 65.743 -99.200 -91.000 PHE 138 1.000 17.159 12.181 74.559 -99.200 -91.000 TRP 139 1.040 14.629 9.617 78.229 -99.200 -91.000 TRP6 139 1.020 15.351 11.690 79.104 -99.200 -91.000 TYR 146 0.840 23.062 13.602 85.671 -99.200 -91.000 HIS 155 0.900 23.955 15.012 96.974 -99.200 -91.000 TYR 167 0.840 19.218 -0.894 92.570 -99.200 -91.000 PHE 172 1.000 16.281 4.411 80.933 -99.200 -91.000 PHE 173 1.000 21.273 4.797 90.684 -99.200 -91.000 TYR 176 0.840 21.266 1.320 79.657 -99.200 -91.000 TRP 192 1.040 19.148 12.594 99.842 -99.200 -91.000 TRP6 192 1.020 18.997 14.286 98.199 -99.200 -91.000 HIS 195 0.900 9.818 5.738 103.553 -99.200 -91.000 PHE 222 1.000 31.045 4.185 93.366 -99.200 -91.000 TYR 224 0.840 24.675 2.802 100.446 -99.200 -91.000 TYR 230 0.840 18.527 15.730 102.353 -99.200 -91.000 HIS 241 0.900 -0.058 15.313 101.725 -99.200 -91.000 HIS 244 0.900 0.103 12.988 107.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1isfA1 TRP 2 HA -0.00 -0.11 0.10 -0.75 4.62 3.85 1isfA1 TRP 2 HB2 -0.00 -0.03 -0.39 -0.04 3.23 2.76 1isfA1 TRP 2 HB3 -0.01 0.03 -0.86 -0.04 3.23 2.35 1isfA1 TRP 2 HD1 -0.01 0.20 -0.10 -0.04 7.22 7.27 1isfA1 TRP 2 HE1 -0.01 0.02 0.03 -0.04 10.20 10.20 1isfA1 TRP 2 HE3 -0.00 -0.08 0.02 -0.04 7.59 7.48 1isfA1 TRP 2 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 1isfA1 TRP 2 HZ3 -0.00 0.08 0.02 -0.04 7.13 7.18 1isfA1 TRP 2 HH2 -0.00 0.06 -0.04 -0.04 7.19 7.17 1isfA1 ARG 3 H 0.28 -0.02 -0.00 -0.55 8.46 8.17 1isfA1 ARG 3 HA 0.11 0.24 0.81 -0.75 4.34 4.76 1isfA1 ARG 3 HB2 0.10 -0.13 0.20 -0.04 1.90 2.03 1isfA1 ARG 3 HB3 0.07 0.00 0.19 -0.04 1.80 2.02 1isfA1 ARG 3 HG2 0.08 0.06 -0.05 -0.04 1.67 1.72 1isfA1 ARG 3 HG3 0.14 0.01 -0.16 -0.04 1.67 1.61 1isfA1 ARG 3 HD2 0.09 -0.06 0.00 -0.04 3.22 3.21 1isfA1 ARG 3 HD3 0.06 -0.01 0.01 -0.04 3.22 3.24 1isfA1 ALA 4 H 0.11 0.43 -0.17 -0.55 8.40 8.22 1isfA1 ALA 4 HA 0.04 -0.01 0.47 -0.75 4.34 4.09 1isfA1 ALA 4 HB3 -0.02 0.14 -0.08 -0.04 1.41 1.41 1isfA1 GLU 5 H 0.04 0.06 0.10 -0.55 8.60 8.25 1isfA1 GLU 5 HA 0.06 0.03 0.34 -0.75 4.29 3.97 1isfA1 GLU 5 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 1isfA1 GLU 5 HB3 0.07 0.18 -0.01 -0.04 1.99 2.19 1isfA1 GLU 5 HG2 0.06 0.01 0.07 -0.04 2.34 2.44 1isfA1 GLU 5 HG3 0.06 -0.09 0.10 -0.04 2.34 2.37 1isfA1 GLY 6 H 0.08 0.12 0.04 -0.55 8.43 8.12 1isfA1 GLY 6 HA2 0.06 0.01 0.04 -0.51 4.01 3.61 1isfA1 GLY 6 HA3 0.10 0.19 -0.27 -0.51 4.01 3.52 1isfA1 THR 7 H -0.06 0.47 0.09 -0.55 8.28 8.23 1isfA1 THR 7 HA 0.08 0.03 -0.20 -0.75 4.39 3.54 1isfA1 THR 7 HB 0.04 0.02 0.17 -0.04 4.32 4.50 1isfA1 THR 7 HG23 -0.09 0.11 0.11 -0.04 1.22 1.31 1isfA1 SER 8 H 0.22 0.51 0.30 -0.55 8.46 8.94 1isfA1 SER 8 HA 0.17 0.08 0.49 -0.75 4.49 4.48 1isfA1 SER 8 HB2 0.22 -0.04 0.13 -0.04 3.95 4.22 1isfA1 SER 8 HB3 0.18 0.08 0.03 -0.04 3.93 4.18 1isfA1 ALA 9 H 0.17 0.14 0.16 -0.55 8.40 8.32 1isfA1 ALA 9 HA 0.18 0.01 0.46 -0.75 4.34 4.23 1isfA1 ALA 9 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1isfA1 HIS 10 H -0.18 0.12 0.19 -0.55 8.41 8.00 1isfA1 HIS 10 HA 0.05 -0.03 0.36 -0.75 4.63 4.25 1isfA1 HIS 10 HB2 0.03 0.27 0.03 -0.04 3.26 3.55 1isfA1 HIS 10 HB3 0.00 -0.09 0.18 -0.04 3.20 3.25 1isfA1 HIS 10 HD2 0.03 0.07 -0.21 -0.04 6.97 6.80 1isfA1 HIS 10 HE1 -0.01 0.03 0.01 -0.04 7.75 7.73 1isfA1 LEU 11 H 0.15 0.22 -0.13 -0.55 8.37 8.07 1isfA1 LEU 11 HA 0.12 0.12 0.26 -0.75 4.35 4.09 1isfA1 LEU 11 HB2 0.19 0.24 0.12 -0.04 1.64 2.15 1isfA1 LEU 11 HB3 0.18 -0.12 0.11 -0.04 1.64 1.76 1isfA1 LEU 11 HG 0.23 -0.02 -0.28 -0.04 1.64 1.53 1isfA1 LEU 11 HD13 0.15 0.01 0.02 -0.04 0.93 1.07 1isfA1 LEU 11 HD23 0.33 0.01 -0.02 -0.04 0.89 1.16 1isfA1 ARG 12 H -0.11 0.05 -0.16 -0.55 8.46 7.69 1isfA1 ARG 12 HA -1.21 0.11 0.39 -0.75 4.34 2.88 1isfA1 ARG 12 HB2 -0.50 0.03 0.08 -0.04 1.90 1.46 1isfA1 ARG 12 HB3 -0.29 -0.05 0.06 -0.04 1.80 1.48 1isfA1 ARG 12 HG2 -0.58 0.01 -0.18 -0.04 1.67 0.88 1isfA1 ARG 12 HG3 -1.99 0.01 0.01 -0.04 1.67 -0.33 1isfA1 ARG 12 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 1isfA1 ARG 12 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 1isfA1 ASP 13 H -0.09 0.08 -0.15 -0.55 8.40 7.69 1isfA1 ASP 13 HA -0.12 0.04 0.39 -0.75 4.63 4.18 1isfA1 ASP 13 HB2 -0.00 0.09 0.12 -0.04 2.71 2.87 1isfA1 ASP 13 HB3 -0.05 0.03 -0.01 -0.04 2.70 2.64 1isfA1 ILE 14 H -0.00 0.50 -0.12 -0.55 8.25 8.09 1isfA1 ILE 14 HA -0.00 -0.01 0.39 -0.75 4.18 3.80 1isfA1 ILE 14 HB 0.05 0.09 0.11 -0.04 1.89 2.11 1isfA1 ILE 14 HG12 0.03 -0.08 0.02 -0.04 1.49 1.43 1isfA1 ILE 14 HG13 0.07 0.17 0.10 -0.04 1.21 1.51 1isfA1 ILE 14 HG23 0.04 0.01 -0.13 -0.04 0.93 0.81 1isfA1 ILE 14 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.86 1isfA1 PHE 15 H 0.03 0.60 -0.07 -0.55 8.34 8.35 1isfA1 PHE 15 HA -0.12 0.16 0.43 -0.75 4.62 4.34 1isfA1 PHE 15 HB2 -0.22 0.10 0.14 -0.04 3.15 3.13 1isfA1 PHE 15 HB3 -0.40 -0.01 0.22 -0.04 3.06 2.83 1isfA1 PHE 15 HD2 -0.32 0.04 -0.18 -0.04 7.28 6.78 1isfA1 PHE 15 HE2 -0.58 -0.00 -0.16 -0.04 7.38 6.60 1isfA1 PHE 15 HZ 0.24 0.03 -0.22 -0.04 7.32 7.34 1isfA1 LEU 16 H -0.01 0.67 0.01 -0.55 8.37 8.49 1isfA1 LEU 16 HA 0.13 -0.04 0.33 -0.75 4.35 4.01 1isfA1 LEU 16 HB2 -0.09 0.09 0.13 -0.04 1.64 1.73 1isfA1 LEU 16 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.50 1isfA1 LEU 16 HG -0.28 0.08 0.08 -0.04 1.64 1.47 1isfA1 LEU 16 HD13 -0.23 -0.03 -0.07 -0.04 0.93 0.56 1isfA1 LEU 16 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.84 1isfA1 GLY 17 H -0.03 0.77 -0.18 -0.55 8.43 8.45 1isfA1 GLY 17 HA2 -0.01 -0.04 0.46 -0.51 4.01 3.91 1isfA1 GLY 17 HA3 -0.02 0.05 0.35 -0.51 4.01 3.88 1isfA1 ARG 18 H -0.05 0.85 0.07 -0.55 8.46 8.78 1isfA1 ARG 18 HA -0.00 -0.04 0.35 -0.75 4.34 3.89 1isfA1 ARG 18 HB2 -0.16 0.14 0.15 -0.04 1.90 1.99 1isfA1 ARG 18 HB3 -0.07 -0.06 -0.14 -0.04 1.80 1.50 1isfA1 ARG 18 HG2 0.00 -0.11 0.02 -0.04 1.67 1.54 1isfA1 ARG 18 HG3 -0.02 0.15 0.07 -0.04 1.67 1.83 1isfA1 ARG 18 HD2 -0.05 0.06 -0.08 -0.04 3.22 3.11 1isfA1 ARG 18 HD3 0.00 0.14 -0.04 -0.04 3.22 3.28 1isfA1 CYS 19 H -0.11 0.65 -0.21 -0.55 8.50 8.28 1isfA1 CYS 19 HA -0.04 0.01 0.40 -0.75 4.58 4.20 1isfA1 CYS 19 HB2 -0.20 0.05 0.04 -0.04 2.97 2.82 1isfA1 CYS 19 HB3 0.02 0.07 0.12 -0.04 2.97 3.14 1isfA1 ALA 20 H 0.01 0.60 -0.08 -0.55 8.40 8.38 1isfA1 ALA 20 HA 0.03 -0.02 0.47 -0.75 4.34 4.07 1isfA1 ALA 20 HB3 0.01 0.00 0.16 -0.04 1.41 1.54 1isfA1 GLU 21 H 0.02 0.59 -0.02 -0.55 8.60 8.64 1isfA1 GLU 21 HA -0.00 0.00 0.42 -0.75 4.29 3.95 1isfA1 GLU 21 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 1isfA1 GLU 21 HB3 0.01 -0.02 0.02 -0.04 1.99 1.95 1isfA1 GLU 21 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 1isfA1 GLU 21 HG3 0.00 0.12 0.03 -0.04 2.34 2.45 1isfA1 TYR 22 H 0.12 0.50 -0.26 -0.55 8.29 8.11 1isfA1 TYR 22 HA -0.03 0.03 0.37 -0.75 4.56 4.19 1isfA1 TYR 22 HB2 -0.03 0.08 0.08 -0.04 3.06 3.15 1isfA1 TYR 22 HB3 -0.03 0.07 0.06 -0.04 2.98 3.05 1isfA1 TYR 22 HD2 -0.02 0.04 -0.16 -0.04 7.15 6.97 1isfA1 TYR 22 HE2 -0.10 0.04 -0.16 -0.04 6.85 6.59 1isfA1 ARG 23 H 0.07 0.44 -0.17 -0.55 8.46 8.25 1isfA1 ARG 23 HA 0.03 -0.01 0.41 -0.75 4.34 4.03 1isfA1 ARG 23 HB2 0.03 0.17 0.26 -0.04 1.90 2.31 1isfA1 ARG 23 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 1isfA1 ARG 23 HG2 0.04 0.08 0.17 -0.04 1.67 1.92 1isfA1 ARG 23 HG3 0.07 -0.03 0.10 -0.04 1.67 1.77 1isfA1 ARG 23 HD2 0.05 0.08 0.18 -0.04 3.22 3.49 1isfA1 ARG 23 HD3 0.03 -0.09 0.12 -0.04 3.22 3.25 1isfA1 ALA 24 H -0.05 0.29 -0.26 -0.55 8.40 7.83 1isfA1 ALA 24 HA -0.06 -0.02 0.35 -0.75 4.34 3.86 1isfA1 ALA 24 HB3 -0.06 0.01 0.10 -0.04 1.41 1.43 1isfA1 LEU 25 H -0.26 0.28 -0.36 -0.55 8.37 7.49 1isfA1 LEU 25 HA -0.19 -0.01 0.49 -0.75 4.35 3.88 1isfA1 LEU 25 HB2 -0.88 0.14 0.14 -0.04 1.64 1.00 1isfA1 LEU 25 HB3 -0.41 -0.05 0.02 -0.04 1.64 1.17 1isfA1 LEU 25 HG -0.26 0.06 0.06 -0.04 1.64 1.46 1isfA1 LEU 25 HD13 -0.30 -0.02 -0.03 -0.04 0.93 0.53 1isfA1 LEU 25 HD23 -0.13 -0.01 -0.00 -0.04 0.89 0.70 1isfA1 LEU 26 H -0.27 0.29 -0.09 -0.55 8.37 7.76 1isfA1 LEU 26 HA -0.21 -0.05 0.37 -0.75 4.35 3.71 1isfA1 LEU 26 HB2 -0.08 0.21 0.11 -0.04 1.64 1.83 1isfA1 LEU 26 HB3 -0.09 -0.07 -0.13 -0.04 1.64 1.31 1isfA1 LEU 26 HG -0.10 0.02 0.00 -0.04 1.64 1.52 1isfA1 LEU 26 HD13 0.06 0.03 -0.02 -0.04 0.93 0.96 1isfA1 LEU 26 HD23 -0.49 -0.03 -0.01 -0.04 0.89 0.32 1isfA1 SER 27 H -0.08 0.04 0.13 -0.55 8.46 8.00 1isfA1 SER 27 HA -0.05 0.24 0.61 -0.75 4.49 4.53 1isfA1 SER 27 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.92 1isfA1 SER 27 HB3 -0.04 0.10 0.12 -0.04 3.93 4.07 1isfA1 PRO 28 HA -0.02 0.09 0.42 -0.51 4.44 4.42 1isfA1 PRO 28 HB2 -0.01 0.02 0.02 -0.04 2.28 2.26 1isfA1 PRO 28 HB3 -0.01 0.07 0.14 -0.04 2.02 2.17 1isfA1 PRO 28 HG2 -0.01 -0.06 0.12 -0.04 2.03 2.03 1isfA1 PRO 28 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 1isfA1 PRO 28 HD2 -0.03 0.09 0.26 -0.04 3.68 3.96 1isfA1 PRO 28 HD3 -0.03 0.25 0.23 -0.04 3.65 4.05 1isfA1 GLU 29 H -0.01 0.13 -0.23 -0.55 8.60 7.95 1isfA1 GLU 29 HA 0.00 0.07 0.36 -0.75 4.29 3.97 1isfA1 GLU 29 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 1isfA1 GLU 29 HB3 0.00 -0.02 0.09 -0.04 1.99 2.03 1isfA1 GLU 29 HG2 -0.00 0.03 -0.15 -0.04 2.34 2.18 1isfA1 GLU 29 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 1isfA1 GLN 30 H -0.01 0.42 -0.59 -0.55 8.47 7.74 1isfA1 GLN 30 HA 0.02 0.13 0.66 -0.75 4.36 4.42 1isfA1 GLN 30 HB2 0.04 0.04 0.15 -0.04 2.15 2.33 1isfA1 GLN 30 HB3 0.03 0.00 -0.10 -0.04 2.02 1.91 1isfA1 GLN 30 HG2 -0.01 -0.07 -0.06 -0.04 2.40 2.21 1isfA1 GLN 30 HG3 -0.04 0.07 -0.14 -0.04 2.39 2.24 1isfA1 GLN 30 HE21 0.09 -0.13 0.08 -0.04 6.97 6.98 1isfA1 GLN 30 HE22 0.07 0.08 0.04 -0.04 7.69 7.84 1isfA1 ARG 31 H -0.01 0.18 0.00 -0.55 8.46 8.09 1isfA1 ARG 31 HA -0.01 0.11 0.36 -0.75 4.34 4.04 1isfA1 ARG 31 HB2 -0.03 0.08 -0.43 -0.04 1.90 1.49 1isfA1 ARG 31 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.79 1isfA1 ARG 31 HG2 -0.01 -0.11 -0.09 -0.04 1.67 1.42 1isfA1 ARG 31 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.67 1isfA1 ARG 31 HD2 -0.03 -0.12 -0.17 -0.04 3.22 2.86 1isfA1 ARG 31 HD3 -0.05 0.43 -0.13 -0.04 3.22 3.43 1isfA1 ASN 32 H 0.01 0.10 -0.47 -0.55 8.53 7.62 1isfA1 ASN 32 HA 0.02 0.07 0.54 -0.75 4.76 4.63 1isfA1 ASN 32 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 1isfA1 ASN 32 HB3 0.02 0.04 0.11 -0.04 2.79 2.91 1isfA1 ASN 32 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 1isfA1 ASN 32 HD22 0.02 0.03 0.02 -0.04 7.74 7.76 1isfA1 LYS 33 H 0.04 0.48 0.24 -0.55 8.42 8.62 1isfA1 LYS 33 HA 0.05 0.21 0.84 -0.75 4.32 4.67 1isfA1 LYS 33 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 1isfA1 LYS 33 HB3 0.07 -0.08 -0.06 -0.04 1.79 1.67 1isfA1 LYS 33 HG2 0.06 0.13 -0.29 -0.04 1.46 1.31 1isfA1 LYS 33 HG3 0.09 -0.05 -0.04 -0.04 1.46 1.42 1isfA1 LYS 33 HD2 0.06 0.02 0.14 -0.04 1.69 1.87 1isfA1 LYS 33 HD3 0.05 0.02 0.04 -0.04 1.68 1.76 1isfA1 LYS 33 HE2 0.14 -0.03 -0.13 -0.04 2.99 2.93 1isfA1 LYS 33 HE3 0.07 0.05 -0.25 -0.04 2.99 2.82 1isfA1 ASP 34 H 0.06 0.29 0.08 -0.55 8.40 8.29 1isfA1 ASP 34 HA 0.07 0.17 0.83 -0.75 4.63 4.94 1isfA1 ASP 34 HB2 0.05 0.14 0.06 -0.04 2.71 2.92 1isfA1 ASP 34 HB3 0.07 -0.02 0.23 -0.04 2.70 2.94 1isfA1 CYS 35 H 0.09 0.36 0.06 -0.55 8.50 8.46 1isfA1 CYS 35 HA 0.19 0.12 0.30 -0.75 4.58 4.43 1isfA1 CYS 35 HB2 0.10 -0.01 0.10 -0.04 2.97 3.11 1isfA1 CYS 35 HB3 0.15 0.00 -0.00 -0.04 2.97 3.08 1isfA1 THR 36 H 0.12 0.12 -0.18 -0.55 8.28 7.79 1isfA1 THR 36 HA 0.24 0.11 0.45 -0.75 4.39 4.43 1isfA1 THR 36 HB 0.11 -0.01 0.06 -0.04 4.32 4.43 1isfA1 THR 36 HG23 0.15 0.01 -0.11 -0.04 1.22 1.23 1isfA1 ALA 37 H 0.13 0.11 -0.19 -0.55 8.40 7.91 1isfA1 ALA 37 HA 0.10 0.04 0.37 -0.75 4.34 4.10 1isfA1 ALA 37 HB3 0.08 0.05 0.07 -0.04 1.41 1.57 1isfA1 ILE 38 H 0.19 0.57 -0.20 -0.55 8.25 8.26 1isfA1 ILE 38 HA 0.23 0.04 0.36 -0.75 4.18 4.06 1isfA1 ILE 38 HB 0.31 0.03 0.08 -0.04 1.89 2.27 1isfA1 ILE 38 HG12 0.08 -0.00 -0.23 -0.04 1.49 1.30 1isfA1 ILE 38 HG13 0.12 0.07 -0.07 -0.04 1.21 1.29 1isfA1 ILE 38 HG23 0.49 -0.00 -0.21 -0.04 0.93 1.16 1isfA1 ILE 38 HD13 0.08 0.03 -0.20 -0.04 0.88 0.74 1isfA1 TRP 39 H 0.43 0.53 -0.23 -0.55 7.97 8.15 1isfA1 TRP 39 HA -0.45 0.02 0.41 -0.75 4.62 3.84 1isfA1 TRP 39 HB2 -0.21 -0.01 0.07 -0.04 3.23 3.04 1isfA1 TRP 39 HB3 0.00 0.13 0.20 -0.04 3.23 3.53 1isfA1 TRP 39 HD1 -0.03 0.05 -0.07 -0.04 7.22 7.12 1isfA1 TRP 39 HE1 -0.05 -0.01 -0.06 -0.04 10.20 10.04 1isfA1 TRP 39 HE3 -2.00 0.05 -0.00 -0.04 7.59 5.60 1isfA1 TRP 39 HZ2 -0.05 0.00 -0.02 -0.04 7.44 7.33 1isfA1 TRP 39 HZ3 -0.37 0.05 -0.13 -0.04 7.13 6.64 1isfA1 TRP 39 HH2 -0.05 -0.03 -0.07 -0.04 7.19 7.00 1isfA1 GLU 40 H 0.08 0.44 -0.26 -0.55 8.60 8.31 1isfA1 GLU 40 HA -0.51 0.03 0.48 -0.75 4.29 3.54 1isfA1 GLU 40 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 1isfA1 GLU 40 HB3 -0.05 0.01 -0.05 -0.04 1.99 1.86 1isfA1 GLU 40 HG2 -0.05 -0.01 -0.00 -0.04 2.34 2.24 1isfA1 GLU 40 HG3 -0.14 -0.03 0.00 -0.04 2.34 2.14 1isfA1 ALA 41 H 0.05 0.44 -0.27 -0.55 8.40 8.07 1isfA1 ALA 41 HA -0.03 0.06 0.48 -0.75 4.34 4.09 1isfA1 ALA 41 HB3 0.16 -0.00 -0.01 -0.04 1.41 1.52 1isfA1 PHE 42 H 0.13 0.44 -0.15 -0.55 8.34 8.21 1isfA1 PHE 42 HA -0.12 0.01 0.42 -0.75 4.62 4.18 1isfA1 PHE 42 HB2 -0.33 0.04 0.06 -0.04 3.15 2.88 1isfA1 PHE 42 HB3 -0.49 0.09 0.15 -0.04 3.06 2.76 1isfA1 PHE 42 HD2 -0.91 0.03 -0.13 -0.04 7.28 6.23 1isfA1 PHE 42 HE2 -1.19 -0.03 -0.14 -0.04 7.38 5.98 1isfA1 PHE 42 HZ -3.20 -0.02 -0.17 -0.04 7.32 3.88 1isfA1 LYS 43 H -0.58 0.54 -0.24 -0.55 8.42 7.58 1isfA1 LYS 43 HA -0.77 -0.05 0.25 -0.75 4.32 2.99 1isfA1 LYS 43 HB2 -1.44 0.28 0.17 -0.04 1.87 0.84 1isfA1 LYS 43 HB3 -0.56 0.18 0.03 -0.04 1.79 1.40 1isfA1 LYS 43 HG2 -0.36 -0.01 -0.06 -0.04 1.46 0.99 1isfA1 LYS 43 HG3 -0.69 -0.07 0.02 -0.04 1.46 0.68 1isfA1 LYS 43 HD2 -0.66 -0.02 -0.06 -0.04 1.69 0.91 1isfA1 LYS 43 HD3 -0.30 0.03 -0.03 -0.04 1.68 1.33 1isfA1 LYS 43 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 1isfA1 LYS 43 HE3 0.10 -0.05 -0.03 -0.04 2.99 2.98 1isfA1 VAL 44 H -0.34 0.34 -0.77 -0.55 8.24 6.92 1isfA1 VAL 44 HA -0.22 0.03 0.33 -0.75 4.13 3.51 1isfA1 VAL 44 HB -0.19 0.07 0.12 -0.04 2.12 2.09 1isfA1 VAL 44 HG13 -0.34 0.08 0.01 -0.04 0.97 0.68 1isfA1 VAL 44 HG23 -0.16 -0.03 0.00 -0.04 0.95 0.72 1isfA1 ALA 45 H -0.48 0.46 -0.16 -0.55 8.40 7.67 1isfA1 ALA 45 HA -0.26 0.02 0.39 -0.75 4.34 3.74 1isfA1 ALA 45 HB3 -0.38 0.01 0.00 -0.04 1.41 1.00 1isfA1 LEU 46 H -0.28 0.49 -0.55 -0.55 8.37 7.48 1isfA1 LEU 46 HA -0.04 0.02 0.52 -0.75 4.35 4.10 1isfA1 LEU 46 HB2 -0.18 0.22 0.04 -0.04 1.64 1.67 1isfA1 LEU 46 HB3 -0.04 -0.06 0.09 -0.04 1.64 1.58 1isfA1 LEU 46 HG -0.35 0.03 -0.12 -0.04 1.64 1.16 1isfA1 LEU 46 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1isfA1 LEU 46 HD23 0.15 -0.01 -0.23 -0.04 0.89 0.75 1isfA1 ASP 47 H -0.13 0.35 -0.37 -0.55 8.40 7.70 1isfA1 ASP 47 HA -0.05 0.19 0.90 -0.75 4.63 4.92 1isfA1 ASP 47 HB2 -0.11 0.15 0.12 -0.04 2.71 2.83 1isfA1 ASP 47 HB3 -0.06 -0.08 0.08 -0.04 2.70 2.60 1isfA1 LYS 48 H -0.09 0.06 -0.14 -0.55 8.42 7.69 1isfA1 LYS 48 HA -0.04 0.12 0.61 -0.75 4.32 4.26 1isfA1 LYS 48 HB2 -0.08 0.06 -0.01 -0.04 1.87 1.79 1isfA1 LYS 48 HB3 -0.06 -0.08 0.11 -0.04 1.79 1.73 1isfA1 LYS 48 HG2 -0.07 -0.01 -0.00 -0.04 1.46 1.33 1isfA1 LYS 48 HG3 -0.11 0.07 -0.00 -0.04 1.46 1.38 1isfA1 LYS 48 HD2 -0.16 -0.07 -0.01 -0.04 1.69 1.41 1isfA1 LYS 48 HD3 -0.09 0.18 0.06 -0.04 1.68 1.79 1isfA1 LYS 48 HE2 -0.12 0.01 -0.02 -0.04 2.99 2.82 1isfA1 LYS 48 HE3 -0.12 -0.09 0.03 -0.04 2.99 2.77 1isfA1 ASP 49 H -0.02 0.07 0.13 -0.55 8.40 8.04 1isfA1 ASP 49 HA 0.03 0.31 0.53 -0.75 4.63 4.74 1isfA1 ASP 49 HB2 0.02 0.08 0.13 -0.04 2.71 2.90 1isfA1 ASP 49 HB3 0.00 -0.08 0.15 -0.04 2.70 2.73 1isfA1 PRO 50 HA -0.07 0.04 0.43 -0.51 4.44 4.33 1isfA1 PRO 50 HB2 -0.24 -0.04 0.13 -0.04 2.28 2.08 1isfA1 PRO 50 HB3 0.00 0.16 0.21 -0.04 2.02 2.35 1isfA1 PRO 50 HG2 0.25 -0.04 0.00 -0.04 2.03 2.20 1isfA1 PRO 50 HG3 0.38 0.00 -0.01 -0.04 2.03 2.36 1isfA1 PRO 50 HD2 0.11 0.10 0.22 -0.04 3.68 4.06 1isfA1 PRO 50 HD3 0.08 0.38 0.02 -0.04 3.65 4.09 1isfA1 CYS 51 H -0.00 0.01 -0.77 -0.55 8.50 7.19 1isfA1 CYS 51 HA -0.13 0.23 0.70 -0.75 4.58 4.62 1isfA1 CYS 51 HB2 0.04 -0.01 -0.04 -0.04 2.97 2.92 1isfA1 CYS 51 HB3 -0.02 -0.05 0.09 -0.04 2.97 2.96 1isfA1 SER 52 H -0.04 0.71 -0.02 -0.55 8.46 8.57 1isfA1 SER 52 HA -0.02 0.17 0.92 -0.75 4.49 4.81 1isfA1 SER 52 HB2 -0.02 -0.07 0.20 -0.04 3.95 4.01 1isfA1 SER 52 HB3 -0.02 -0.02 0.22 -0.04 3.93 4.07 1isfA1 VAL 53 H -0.04 0.67 -0.10 -0.55 8.24 8.22 1isfA1 VAL 53 HA -0.08 0.09 0.89 -0.75 4.13 4.28 1isfA1 VAL 53 HB -0.01 -0.00 -0.36 -0.04 2.12 1.70 1isfA1 VAL 53 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.65 1isfA1 VAL 53 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.76 1isfA1 LEU 54 H -0.07 0.13 0.12 -0.55 8.37 8.00 1isfA1 LEU 54 HA 0.01 0.26 0.80 -0.75 4.35 4.67 1isfA1 LEU 54 HB2 -0.03 -0.08 0.05 -0.04 1.64 1.54 1isfA1 LEU 54 HB3 0.01 -0.02 0.09 -0.04 1.64 1.68 1isfA1 LEU 54 HG -0.02 0.05 -0.20 -0.04 1.64 1.42 1isfA1 LEU 54 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 1isfA1 LEU 54 HD23 0.00 0.03 -0.07 -0.04 0.89 0.82 1isfA1 PRO 55 HA 0.16 0.26 0.45 -0.51 4.44 4.80 1isfA1 PRO 55 HB2 0.05 0.02 0.05 -0.04 2.28 2.36 1isfA1 PRO 55 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 1isfA1 PRO 55 HG2 0.05 0.07 0.07 -0.04 2.03 2.18 1isfA1 PRO 55 HG3 0.03 0.03 0.14 -0.04 2.03 2.19 1isfA1 PRO 55 HD2 0.04 0.10 0.20 -0.04 3.68 3.98 1isfA1 PRO 55 HD3 0.04 0.19 0.20 -0.04 3.65 4.05 1isfA1 SER 56 H 0.02 0.12 -0.25 -0.55 8.46 7.81 1isfA1 SER 56 HA 0.02 0.13 0.37 -0.75 4.49 4.26 1isfA1 SER 56 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 1isfA1 SER 56 HB3 0.01 0.04 0.05 -0.04 3.93 4.00 1isfA1 ASP 57 H -0.07 0.39 -0.43 -0.55 8.40 7.75 1isfA1 ASP 57 HA -0.12 0.06 0.43 -0.75 4.63 4.24 1isfA1 ASP 57 HB2 -0.41 0.17 0.06 -0.04 2.71 2.48 1isfA1 ASP 57 HB3 -0.36 0.00 0.04 -0.04 2.70 2.33 1isfA1 TYR 58 H 0.05 0.42 -0.41 -0.55 8.29 7.80 1isfA1 TYR 58 HA 0.01 0.16 0.68 -0.75 4.56 4.65 1isfA1 TYR 58 HB2 -0.07 0.20 0.08 -0.04 3.06 3.23 1isfA1 TYR 58 HB3 0.04 -0.07 0.12 -0.04 2.98 3.03 1isfA1 TYR 58 HD2 -0.12 0.05 -0.04 -0.04 7.15 6.99 1isfA1 TYR 58 HE2 -0.38 0.03 -0.12 -0.04 6.85 6.35 1isfA1 ASP 59 H 0.03 0.52 -0.45 -0.55 8.40 7.95 1isfA1 ASP 59 HA 0.02 0.06 0.38 -0.75 4.63 4.34 1isfA1 ASP 59 HB2 0.00 0.07 0.12 -0.04 2.71 2.86 1isfA1 ASP 59 HB3 -0.00 -0.01 -0.02 -0.04 2.70 2.63 1isfA1 LEU 60 H 0.03 0.22 -0.16 -0.55 8.37 7.92 1isfA1 LEU 60 HA 0.02 0.07 0.37 -0.75 4.35 4.05 1isfA1 LEU 60 HB2 0.01 0.04 0.11 -0.04 1.64 1.77 1isfA1 LEU 60 HB3 0.06 0.01 0.02 -0.04 1.64 1.68 1isfA1 LEU 60 HG 0.00 0.01 0.01 -0.04 1.64 1.63 1isfA1 LEU 60 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1isfA1 LEU 60 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1isfA1 PHE 61 H 0.23 0.13 -0.31 -0.55 8.34 7.83 1isfA1 PHE 61 HA 0.10 0.01 0.28 -0.75 4.62 4.25 1isfA1 PHE 61 HB2 0.21 -0.04 -0.16 -0.04 3.15 3.12 1isfA1 PHE 61 HB3 0.15 0.26 0.08 -0.04 3.06 3.51 1isfA1 PHE 61 HD2 0.11 0.07 -0.03 -0.04 7.28 7.39 1isfA1 PHE 61 HE2 0.15 0.01 -0.09 -0.04 7.38 7.41 1isfA1 PHE 61 HZ 0.19 0.08 -0.02 -0.04 7.32 7.53 1isfA1 ILE 62 H 0.06 0.49 -0.26 -0.55 8.25 7.98 1isfA1 ILE 62 HA -0.52 -0.02 0.35 -0.75 4.18 3.23 1isfA1 ILE 62 HB -0.12 0.11 0.12 -0.04 1.89 1.96 1isfA1 ILE 62 HG12 0.03 0.26 0.00 -0.04 1.49 1.75 1isfA1 ILE 62 HG13 -0.16 -0.00 -0.09 -0.04 1.21 0.91 1isfA1 ILE 62 HG23 -0.39 -0.01 -0.09 -0.04 0.93 0.40 1isfA1 ILE 62 HD13 -0.45 -0.03 -0.11 -0.04 0.88 0.24 1isfA1 THR 63 H -0.06 0.57 -0.03 -0.55 8.28 8.20 1isfA1 THR 63 HA -0.06 0.01 0.39 -0.75 4.39 3.97 1isfA1 THR 63 HB -0.02 0.07 0.17 -0.04 4.32 4.51 1isfA1 THR 63 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 1isfA1 LEU 64 H -0.06 0.53 -0.25 -0.55 8.37 8.04 1isfA1 LEU 64 HA -0.00 0.10 0.54 -0.75 4.35 4.23 1isfA1 LEU 64 HB2 0.01 0.08 0.01 -0.04 1.64 1.70 1isfA1 LEU 64 HB3 0.04 -0.12 0.03 -0.04 1.64 1.55 1isfA1 LEU 64 HG 0.02 0.10 -0.05 -0.04 1.64 1.67 1isfA1 LEU 64 HD13 0.07 -0.05 -0.18 -0.04 0.93 0.72 1isfA1 LEU 64 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1isfA1 SER 65 H -0.19 0.28 -0.22 -0.55 8.46 7.79 1isfA1 SER 65 HA 0.00 0.18 0.91 -0.75 4.49 4.82 1isfA1 SER 65 HB2 -0.09 -0.15 -0.05 -0.04 3.95 3.62 1isfA1 SER 65 HB3 -0.21 -0.06 -0.11 -0.04 3.93 3.50 1isfA1 ARG 66 H -0.10 0.59 0.08 -0.55 8.46 8.47 1isfA1 ARG 66 HA 0.09 -0.12 0.42 -0.75 4.34 3.98 1isfA1 ARG 66 HB2 -0.18 0.01 0.09 -0.04 1.90 1.78 1isfA1 ARG 66 HB3 -0.04 0.04 0.09 -0.04 1.80 1.85 1isfA1 ARG 66 HG2 0.02 0.03 -0.27 -0.04 1.67 1.41 1isfA1 ARG 66 HG3 -0.04 -0.03 -0.00 -0.04 1.67 1.56 1isfA1 ARG 66 HD2 -0.07 -0.05 -0.07 -0.04 3.22 2.99 1isfA1 ARG 66 HD3 -0.02 -0.00 -0.08 -0.04 3.22 3.07 1isfA1 HIS 67 H -0.03 0.23 0.25 -0.55 8.41 8.31 1isfA1 HIS 67 HA 0.06 0.10 0.52 -0.75 4.63 4.56 1isfA1 HIS 67 HB2 0.07 -0.07 0.15 -0.04 3.26 3.37 1isfA1 HIS 67 HB3 0.08 0.17 -0.13 -0.04 3.20 3.28 1isfA1 HIS 67 HD2 0.09 0.17 -0.01 -0.04 6.97 7.18 1isfA1 HIS 67 HE1 0.15 0.09 0.02 -0.04 7.75 7.97 1isfA1 SER 68 H 0.20 0.09 0.13 -0.55 8.46 8.33 1isfA1 SER 68 HA 0.08 0.12 0.51 -0.75 4.49 4.44 1isfA1 SER 68 HB2 0.07 0.07 -0.01 -0.04 3.95 4.04 1isfA1 SER 68 HB3 0.07 -0.01 0.08 -0.04 3.93 4.03 1isfA1 ILE 69 H 0.05 0.27 0.20 -0.55 8.25 8.22 1isfA1 ILE 69 HA 0.12 0.18 0.82 -0.75 4.18 4.55 1isfA1 ILE 69 HB -0.04 0.13 0.11 -0.04 1.89 2.05 1isfA1 ILE 69 HG12 0.01 0.00 -0.11 -0.04 1.49 1.35 1isfA1 ILE 69 HG13 -0.02 -0.01 -0.07 -0.04 1.21 1.07 1isfA1 ILE 69 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 1isfA1 ILE 69 HD13 -0.25 -0.02 -0.10 -0.04 0.88 0.47 1isfA1 PRO 70 HA 0.04 -0.04 0.41 -0.51 4.44 4.33 1isfA1 PRO 70 HB2 0.03 0.04 0.00 -0.04 2.28 2.31 1isfA1 PRO 70 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1isfA1 PRO 70 HG2 0.03 0.11 0.06 -0.04 2.03 2.18 1isfA1 PRO 70 HG3 0.04 0.01 0.05 -0.04 2.03 2.08 1isfA1 PRO 70 HD2 0.08 0.10 0.16 -0.04 3.68 3.98 1isfA1 PRO 70 HD3 0.11 0.24 0.23 -0.04 3.65 4.19 1isfA1 ARG 71 H 0.03 0.05 0.19 -0.55 8.46 8.18 1isfA1 ARG 71 HA 0.04 0.11 0.43 -0.75 4.34 4.17 1isfA1 ARG 71 HB2 0.03 0.02 0.15 -0.04 1.90 2.06 1isfA1 ARG 71 HB3 0.04 -0.01 0.09 -0.04 1.80 1.88 1isfA1 ARG 71 HG2 0.04 -0.07 -0.02 -0.04 1.67 1.59 1isfA1 ARG 71 HG3 0.04 -0.01 -0.20 -0.04 1.67 1.47 1isfA1 ARG 71 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 1isfA1 ARG 71 HD3 0.03 -0.01 0.02 -0.04 3.22 3.21 1isfA1 ASP 72 H 0.07 0.55 0.40 -0.55 8.40 8.87 1isfA1 ASP 72 HA 0.13 0.14 0.57 -0.75 4.63 4.71 1isfA1 ASP 72 HB2 0.10 0.24 0.14 -0.04 2.71 3.15 1isfA1 ASP 72 HB3 0.20 -0.02 0.28 -0.04 2.70 3.12 1isfA1 LYS 73 H 0.11 0.31 -0.27 -0.55 8.42 8.01 1isfA1 LYS 73 HA 0.18 0.24 1.01 -0.75 4.32 4.99 1isfA1 LYS 73 HB2 0.07 0.24 -0.03 -0.04 1.87 2.11 1isfA1 LYS 73 HB3 0.08 -0.14 0.07 -0.04 1.79 1.76 1isfA1 LYS 73 HG2 0.01 0.14 -0.30 -0.04 1.46 1.27 1isfA1 LYS 73 HG3 -0.01 -0.05 -0.07 -0.04 1.46 1.30 1isfA1 LYS 73 HD2 -0.18 -0.06 0.00 -0.04 1.69 1.42 1isfA1 LYS 73 HD3 -0.18 0.09 0.01 -0.04 1.68 1.56 1isfA1 LYS 73 HE2 -0.10 -0.08 -0.03 -0.04 2.99 2.74 1isfA1 LYS 73 HE3 -0.11 -0.00 -0.04 -0.04 2.99 2.79 1isfA1 SER 74 H 0.16 0.08 0.05 -0.55 8.46 8.20 1isfA1 SER 74 HA 0.17 0.23 0.50 -0.75 4.49 4.63 1isfA1 SER 74 HB2 0.13 -0.02 0.09 -0.04 3.95 4.11 1isfA1 SER 74 HB3 -0.12 -0.06 -0.05 -0.04 3.93 3.67 1isfA1 LEU 75 H 0.20 0.20 -0.00 -0.55 8.37 8.23 1isfA1 LEU 75 HA 0.06 0.29 0.84 -0.75 4.35 4.79 1isfA1 LEU 75 HB2 0.08 0.12 -0.22 -0.04 1.64 1.58 1isfA1 LEU 75 HB3 0.15 -0.10 0.01 -0.04 1.64 1.65 1isfA1 LEU 75 HG 0.13 -0.06 -0.26 -0.04 1.64 1.41 1isfA1 LEU 75 HD13 -0.23 0.02 -0.20 -0.04 0.93 0.48 1isfA1 LEU 75 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.86 1isfA1 PHE 76 H 0.28 0.77 0.32 -0.55 8.34 9.16 1isfA1 PHE 76 HA -0.02 0.08 0.74 -0.75 4.62 4.67 1isfA1 PHE 76 HB2 -0.33 0.02 0.03 -0.04 3.15 2.83 1isfA1 PHE 76 HB3 -0.38 -0.11 0.11 -0.04 3.06 2.64 1isfA1 PHE 76 HD2 0.12 0.04 -0.06 -0.04 7.28 7.34 1isfA1 PHE 76 HE2 0.19 0.04 -0.11 -0.04 7.38 7.46 1isfA1 PHE 76 HZ 0.04 0.15 -0.11 -0.04 7.32 7.36 1isfA1 TRP 77 H -0.44 0.22 0.22 -0.55 7.97 7.43 1isfA1 TRP 77 HA -0.20 0.14 0.46 -0.75 4.62 4.26 1isfA1 TRP 77 HB2 -0.07 -0.05 0.06 -0.04 3.23 3.12 1isfA1 TRP 77 HB3 -0.08 0.17 -0.01 -0.04 3.23 3.28 1isfA1 TRP 77 HD1 -0.14 0.26 -0.34 -0.04 7.22 6.96 1isfA1 TRP 77 HE1 -0.26 -0.06 0.00 -0.04 10.20 9.84 1isfA1 TRP 77 HE3 -0.10 -0.10 -0.36 -0.04 7.59 7.00 1isfA1 TRP 77 HZ2 -0.70 0.05 -0.01 -0.04 7.44 6.74 1isfA1 TRP 77 HZ3 -0.22 -0.12 0.05 -0.04 7.13 6.80 1isfA1 TRP 77 HH2 -1.26 0.06 0.03 -0.04 7.19 5.98 1isfA1 GLU 78 H 0.25 0.61 0.27 -0.55 8.60 9.19 1isfA1 GLU 78 HA 0.00 0.03 0.74 -0.75 4.29 4.31 1isfA1 GLU 78 HB2 0.07 0.10 0.15 -0.04 2.09 2.37 1isfA1 GLU 78 HB3 0.05 0.01 0.11 -0.04 1.99 2.12 1isfA1 GLU 78 HG2 -0.11 0.09 -0.52 -0.04 2.34 1.77 1isfA1 GLU 78 HG3 0.13 0.03 -0.03 -0.04 2.34 2.43 1isfA1 ASN 79 H 0.26 0.14 0.18 -0.55 8.53 8.56 1isfA1 ASN 79 HA 0.18 0.02 0.39 -0.75 4.76 4.60 1isfA1 ASN 79 HB2 0.10 0.16 0.15 -0.04 2.88 3.24 1isfA1 ASN 79 HB3 0.09 0.01 0.25 -0.04 2.79 3.10 1isfA1 ASN 79 HD21 0.05 0.02 -0.07 -0.04 7.03 6.99 1isfA1 ASN 79 HD22 0.07 0.10 -0.07 -0.04 7.74 7.80 1isfA1 SER 80 H 0.32 -0.01 -0.09 -0.55 8.46 8.13 1isfA1 SER 80 HA 0.01 0.18 0.59 -0.75 4.49 4.52 1isfA1 SER 80 HB2 -0.05 0.00 -0.10 -0.04 3.95 3.76 1isfA1 SER 80 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 1isfA1 HIS 81 H -0.01 0.07 0.07 -0.55 8.41 8.00 1isfA1 HIS 81 HA -1.62 0.08 0.31 -0.75 4.63 2.64 1isfA1 HIS 81 HB2 -0.06 -0.04 0.16 -0.04 3.26 3.28 1isfA1 HIS 81 HB3 -0.02 0.03 0.09 -0.04 3.20 3.26 1isfA1 HIS 81 HD2 -0.60 -0.06 0.04 -0.04 6.97 6.30 1isfA1 HIS 81 HE1 -1.00 -0.02 0.04 -0.04 7.75 6.73 1isfA1 LEU 82 H 0.01 0.11 -0.13 -0.55 8.37 7.82 1isfA1 LEU 82 HA -0.02 0.12 0.46 -0.75 4.35 4.15 1isfA1 LEU 82 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 1isfA1 LEU 82 HB3 -0.03 0.09 -0.01 -0.04 1.64 1.66 1isfA1 LEU 82 HG 0.07 -0.10 0.02 -0.04 1.64 1.59 1isfA1 LEU 82 HD13 -0.04 0.03 -0.01 -0.04 0.93 0.87 1isfA1 LEU 82 HD23 -0.11 0.02 -0.02 -0.04 0.89 0.74 1isfA1 LEU 83 H -0.07 0.11 -0.20 -0.55 8.37 7.66 1isfA1 LEU 83 HA -0.01 0.11 0.41 -0.75 4.35 4.10 1isfA1 LEU 83 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 1isfA1 LEU 83 HB3 -0.06 0.06 0.06 -0.04 1.64 1.66 1isfA1 LEU 83 HG -0.06 0.00 -0.11 -0.04 1.64 1.44 1isfA1 LEU 83 HD13 -0.03 0.02 0.00 -0.04 0.93 0.88 1isfA1 LEU 83 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 1isfA1 VAL 84 H -0.24 0.46 -0.25 -0.55 8.24 7.66 1isfA1 VAL 84 HA 0.00 0.08 0.42 -0.75 4.13 3.88 1isfA1 VAL 84 HB -0.83 0.07 0.04 -0.04 2.12 1.35 1isfA1 VAL 84 HG13 -0.31 0.00 -0.21 -0.04 0.97 0.42 1isfA1 VAL 84 HG23 -0.46 0.01 -0.13 -0.04 0.95 0.33 1isfA1 ASN 85 H -0.14 0.47 -0.01 -0.55 8.53 8.30 1isfA1 ASN 85 HA -0.00 0.02 0.36 -0.75 4.76 4.39 1isfA1 ASN 85 HB2 0.00 0.04 0.14 -0.04 2.88 3.02 1isfA1 ASN 85 HB3 0.03 0.03 -0.02 -0.04 2.79 2.79 1isfA1 ASN 85 HD21 0.05 -0.05 -0.05 -0.04 7.03 6.95 1isfA1 ASN 85 HD22 0.20 0.03 -0.04 -0.04 7.74 7.88 1isfA1 SER 86 H 0.00 0.47 -0.25 -0.55 8.46 8.13 1isfA1 SER 86 HA 0.02 0.05 0.38 -0.75 4.49 4.18 1isfA1 SER 86 HB2 0.01 0.24 0.17 -0.04 3.95 4.33 1isfA1 SER 86 HB3 0.05 0.02 -0.06 -0.04 3.93 3.90 1isfA1 PHE 87 H 0.17 0.46 -0.19 -0.55 8.34 8.22 1isfA1 PHE 87 HA 0.01 0.06 0.42 -0.75 4.62 4.36 1isfA1 PHE 87 HB2 -0.02 -0.02 0.11 -0.04 3.15 3.18 1isfA1 PHE 87 HB3 0.01 0.01 0.14 -0.04 3.06 3.18 1isfA1 PHE 87 HD2 0.02 0.01 -0.09 -0.04 7.28 7.18 1isfA1 PHE 87 HE2 -0.16 0.01 -0.16 -0.04 7.38 7.03 1isfA1 PHE 87 HZ 0.06 -0.00 -0.11 -0.04 7.32 7.23 1isfA1 ALA 88 H 0.09 0.66 -0.08 -0.55 8.40 8.52 1isfA1 ALA 88 HA -0.01 -0.05 0.37 -0.75 4.34 3.90 1isfA1 ALA 88 HB3 0.08 0.04 0.03 -0.04 1.41 1.52 1isfA1 ASP 89 H -0.00 0.32 -0.56 -0.55 8.40 7.60 1isfA1 ASP 89 HA -0.01 0.04 0.33 -0.75 4.63 4.24 1isfA1 ASP 89 HB2 -0.05 0.19 -0.08 -0.04 2.71 2.74 1isfA1 ASP 89 HB3 -0.07 -0.02 -0.10 -0.04 2.70 2.47 1isfA1 ASN 90 H 0.02 0.12 -0.02 -0.55 8.53 8.11 1isfA1 ASN 90 HA 0.04 -0.00 0.29 -0.75 4.76 4.34 1isfA1 ASN 90 HB2 0.01 -0.07 -0.10 -0.04 2.88 2.67 1isfA1 ASN 90 HB3 -0.01 0.13 0.05 -0.04 2.79 2.92 1isfA1 ASN 90 HD21 -0.04 0.01 0.01 -0.04 7.03 6.97 1isfA1 ASN 90 HD22 -0.03 0.01 0.06 -0.04 7.74 7.74 1isfA1 THR 91 H 0.04 0.04 -0.22 -0.55 8.28 7.59 1isfA1 THR 91 HA 0.05 0.30 0.31 -0.75 4.39 4.30 1isfA1 THR 91 HB 0.02 -0.03 0.10 -0.04 4.32 4.36 1isfA1 THR 91 HG23 0.10 -0.05 -0.16 -0.04 1.22 1.07 1isfA1 ARG 92 H -0.03 0.42 -0.47 -0.55 8.46 7.82 1isfA1 ARG 92 HA -0.06 0.01 0.41 -0.75 4.34 3.95 1isfA1 ARG 92 HB2 -0.06 0.25 0.24 -0.04 1.90 2.29 1isfA1 ARG 92 HB3 -0.07 -0.09 -0.03 -0.04 1.80 1.57 1isfA1 ARG 92 HG2 -0.05 -0.05 0.06 -0.04 1.67 1.59 1isfA1 ARG 92 HG3 -0.04 0.08 0.07 -0.04 1.67 1.74 1isfA1 ARG 92 HD2 -0.04 -0.06 0.02 -0.04 3.22 3.10 1isfA1 ARG 92 HD3 -0.04 -0.00 0.04 -0.04 3.22 3.17 1isfA1 ARG 93 H -0.10 0.43 0.05 -0.55 8.46 8.28 1isfA1 ARG 93 HA -0.26 0.09 0.70 -0.75 4.34 4.11 1isfA1 ARG 93 HB2 -0.23 0.04 0.13 -0.04 1.90 1.80 1isfA1 ARG 93 HB3 -0.21 -0.12 -0.02 -0.04 1.80 1.41 1isfA1 ARG 93 HG2 -0.15 -0.05 -0.07 -0.04 1.67 1.36 1isfA1 ARG 93 HG3 -0.17 0.03 -0.03 -0.04 1.67 1.46 1isfA1 ARG 93 HD2 -0.66 0.30 0.05 -0.04 3.22 2.87 1isfA1 ARG 93 HD3 -0.27 -0.13 -0.03 -0.04 3.22 2.75 1isfA1 PHE 94 H 0.06 0.22 0.11 -0.55 8.34 8.18 1isfA1 PHE 94 HA 0.03 0.26 0.67 -0.75 4.62 4.83 1isfA1 PHE 94 HB2 0.05 -0.17 -0.11 -0.04 3.15 2.89 1isfA1 PHE 94 HB3 0.10 0.04 -0.04 -0.04 3.06 3.12 1isfA1 PHE 94 HD2 -0.09 -0.02 -0.31 -0.04 7.28 6.83 1isfA1 PHE 94 HE2 -0.23 -0.02 -0.08 -0.04 7.38 7.01 1isfA1 PHE 94 HZ 0.15 -0.09 -0.05 -0.04 7.32 7.29 1isfA1 MET 95 H 0.27 0.79 0.15 -0.55 8.47 9.13 1isfA1 MET 95 HA 0.15 0.15 1.02 -0.75 4.52 5.08 1isfA1 MET 95 HB2 0.12 0.05 -0.07 -0.04 2.15 2.21 1isfA1 MET 95 HB3 0.16 -0.04 0.10 -0.04 2.03 2.20 1isfA1 MET 95 HG2 0.20 -0.11 -0.18 -0.04 2.63 2.51 1isfA1 MET 95 HG3 0.18 0.23 0.05 -0.04 2.56 2.98 1isfA1 MET 95 HE3 0.08 -0.00 0.02 -0.04 2.10 2.16 1isfA1 PRO 96 HA 0.05 0.13 0.58 -0.51 4.44 4.69 1isfA1 PRO 96 HB2 0.12 -0.16 0.06 -0.04 2.28 2.25 1isfA1 PRO 96 HB3 0.11 0.13 0.07 -0.04 2.02 2.30 1isfA1 PRO 96 HG2 0.06 -0.13 -0.13 -0.04 2.03 1.78 1isfA1 PRO 96 HG3 0.04 0.07 -0.13 -0.04 2.03 1.96 1isfA1 PRO 96 HD2 0.12 0.24 0.02 -0.04 3.68 4.02 1isfA1 PRO 96 HD3 0.18 0.10 -0.28 -0.04 3.65 3.61 1isfA1 LEU 97 H -0.49 0.16 0.12 -0.55 8.37 7.62 1isfA1 LEU 97 HA -0.48 0.16 0.31 -0.75 4.35 3.58 1isfA1 LEU 97 HB2 -0.80 0.05 0.09 -0.04 1.64 0.94 1isfA1 LEU 97 HB3 -0.20 -0.10 0.08 -0.04 1.64 1.38 1isfA1 LEU 97 HG 0.29 -0.02 -0.21 -0.04 1.64 1.66 1isfA1 LEU 97 HD13 0.03 0.02 -0.09 -0.04 0.93 0.84 1isfA1 LEU 97 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.81 1isfA1 SER 98 H 0.05 0.03 -0.26 -0.55 8.46 7.74 1isfA1 SER 98 HA 0.12 0.08 0.10 -0.75 4.49 4.05 1isfA1 SER 98 HB2 0.11 0.07 -0.01 -0.04 3.95 4.08 1isfA1 SER 98 HB3 0.13 -0.07 0.02 -0.04 3.93 3.97 1isfA1 ASP 99 H 0.03 0.41 -0.81 -0.55 8.40 7.48 1isfA1 ASP 99 HA 0.13 0.18 0.82 -0.75 4.63 5.00 1isfA1 ASP 99 HB2 0.11 0.03 0.05 -0.04 2.71 2.86 1isfA1 ASP 99 HB3 0.16 0.07 0.16 -0.04 2.70 3.05 1isfA1 VAL 100 H -0.13 0.39 -0.25 -0.55 8.24 7.71 1isfA1 VAL 100 HA 0.12 0.20 0.66 -0.75 4.13 4.35 1isfA1 VAL 100 HB -0.25 0.04 0.06 -0.04 2.12 1.92 1isfA1 VAL 100 HG13 -1.04 -0.06 -0.14 -0.04 0.97 -0.31 1isfA1 VAL 100 HG23 0.12 0.05 -0.19 -0.04 0.95 0.89 1isfA1 LEU 101 H 0.16 0.28 0.04 -0.55 8.37 8.31 1isfA1 LEU 101 HA -0.97 0.04 0.26 -0.75 4.35 2.93 1isfA1 LEU 101 HB2 0.05 0.07 0.09 -0.04 1.64 1.81 1isfA1 LEU 101 HB3 0.11 0.15 0.12 -0.04 1.64 1.97 1isfA1 LEU 101 HG -0.04 -0.06 -0.27 -0.04 1.64 1.23 1isfA1 LEU 101 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.77 1isfA1 LEU 101 HD23 0.11 0.06 -0.00 -0.04 0.89 1.02 1isfA1 TYR 102 H -0.31 0.18 -0.21 -0.55 8.29 7.39 1isfA1 TYR 102 HA 0.03 0.08 0.31 -0.75 4.56 4.22 1isfA1 TYR 102 HB2 -0.00 -0.02 -0.02 -0.04 3.06 2.97 1isfA1 TYR 102 HB3 -0.43 0.04 -0.07 -0.04 2.98 2.48 1isfA1 TYR 102 HD2 -0.12 0.03 -0.25 -0.04 7.15 6.78 1isfA1 TYR 102 HE2 -0.08 0.07 -0.01 -0.04 6.85 6.79 1isfA1 GLY 103 H -0.28 0.53 -0.36 -0.55 8.43 7.77 1isfA1 GLY 103 HA2 0.31 0.05 0.68 -0.51 4.01 4.54 1isfA1 GLY 103 HA3 0.12 0.16 0.15 -0.51 4.01 3.93 1isfA1 ARG 104 H -0.16 0.59 0.01 -0.55 8.46 8.35 1isfA1 ARG 104 HA 0.04 0.10 0.48 -0.75 4.34 4.20 1isfA1 ARG 104 HB2 -0.14 0.08 -0.01 -0.04 1.90 1.79 1isfA1 ARG 104 HB3 -0.33 0.05 0.01 -0.04 1.80 1.49 1isfA1 ARG 104 HG2 0.08 0.01 -0.10 -0.04 1.67 1.62 1isfA1 ARG 104 HG3 -0.05 -0.04 -0.40 -0.04 1.67 1.14 1isfA1 ARG 104 HD2 0.07 -0.06 -0.03 -0.04 3.22 3.16 1isfA1 ARG 104 HD3 0.06 -0.05 0.09 -0.04 3.22 3.28 1isfA1 VAL 105 H -0.15 0.40 -0.22 -0.55 8.24 7.72 1isfA1 VAL 105 HA -0.30 0.06 0.28 -0.75 4.13 3.42 1isfA1 VAL 105 HB -1.65 -0.08 0.01 -0.04 2.12 0.37 1isfA1 VAL 105 HG13 -0.42 0.05 -0.05 -0.04 0.97 0.51 1isfA1 VAL 105 HG23 -0.13 0.01 -0.21 -0.04 0.95 0.58 1isfA1 ALA 106 H -0.01 0.26 -0.61 -0.55 8.40 7.50 1isfA1 ALA 106 HA -0.12 0.20 0.93 -0.75 4.34 4.59 1isfA1 ALA 106 HB3 -0.60 -0.01 -0.09 -0.04 1.41 0.67 1isfA1 ASP 107 H 0.23 0.36 -0.03 -0.55 8.40 8.41 1isfA1 ASP 107 HA 0.44 -0.11 0.37 -0.75 4.63 4.57 1isfA1 ASP 107 HB2 0.22 0.20 0.19 -0.04 2.71 3.28 1isfA1 ASP 107 HB3 0.23 0.03 0.08 -0.04 2.70 3.00 1isfA1 PHE 108 H 0.12 0.04 0.19 -0.55 8.34 8.14 1isfA1 PHE 108 HA 0.18 -0.08 0.37 -0.75 4.62 4.35 1isfA1 PHE 108 HB2 0.07 0.31 -0.16 -0.04 3.15 3.33 1isfA1 PHE 108 HB3 0.06 -0.03 0.13 -0.04 3.06 3.19 1isfA1 PHE 108 HD2 -0.03 0.07 -0.07 -0.04 7.28 7.22 1isfA1 PHE 108 HE2 -0.27 -0.02 -0.04 -0.04 7.38 7.01 1isfA1 PHE 108 HZ -0.67 -0.13 -0.11 -0.04 7.32 6.36 1isfA1 LEU 109 H 0.43 0.59 -0.50 -0.55 8.37 8.34 1isfA1 LEU 109 HA 0.30 0.08 0.68 -0.75 4.35 4.66 1isfA1 LEU 109 HB2 0.51 0.08 0.01 -0.04 1.64 2.19 1isfA1 LEU 109 HB3 0.40 -0.12 0.11 -0.04 1.64 1.99 1isfA1 LEU 109 HG 0.24 0.24 -0.31 -0.04 1.64 1.76 1isfA1 LEU 109 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 1isfA1 LEU 109 HD23 0.19 -0.03 -0.12 -0.04 0.89 0.89 1isfA1 SER 110 H 0.35 0.16 0.24 -0.55 8.46 8.66 1isfA1 SER 110 HA -0.27 0.13 0.71 -0.75 4.49 4.30 1isfA1 SER 110 HB2 0.08 0.18 -0.20 -0.04 3.95 3.97 1isfA1 SER 110 HB3 -0.07 0.05 -0.14 -0.04 3.93 3.73 1isfA1 TRP 111 H -0.61 0.30 0.11 -0.55 7.97 7.22 1isfA1 TRP 111 HA -0.03 0.01 0.53 -0.75 4.62 4.38 1isfA1 TRP 111 HB2 0.03 -0.00 0.00 -0.04 3.23 3.22 1isfA1 TRP 111 HB3 0.11 0.12 -0.15 -0.04 3.23 3.27 1isfA1 TRP 111 HD1 -0.13 0.03 -0.39 -0.04 7.22 6.69 1isfA1 TRP 111 HE1 -0.11 0.05 -0.28 -0.04 10.20 9.82 1isfA1 TRP 111 HE3 0.08 -0.03 -0.59 -0.04 7.59 7.02 1isfA1 TRP 111 HZ2 -0.80 0.02 -0.10 -0.04 7.44 6.52 1isfA1 TRP 111 HZ3 -0.01 0.17 -0.24 -0.04 7.13 7.00 1isfA1 TRP 111 HH2 -0.95 0.00 -0.09 -0.04 7.19 6.11 1isfA1 CYS 112 H 0.10 0.29 0.21 -0.55 8.50 8.55 1isfA1 CYS 112 HA 0.03 0.08 0.39 -0.75 4.58 4.32 1isfA1 CYS 112 HB2 -0.10 0.05 0.27 -0.04 2.97 3.15 1isfA1 CYS 112 HB3 -0.18 0.16 0.20 -0.04 2.97 3.11 1isfA1 ARG 113 H 0.01 0.21 0.17 -0.55 8.46 8.30 1isfA1 ARG 113 HA 0.02 -0.01 0.80 -0.75 4.34 4.40 1isfA1 ARG 113 HB2 0.00 -0.02 -0.02 -0.04 1.90 1.83 1isfA1 ARG 113 HB3 0.02 0.13 0.00 -0.04 1.80 1.91 1isfA1 ARG 113 HG2 0.04 -0.07 0.04 -0.04 1.67 1.64 1isfA1 ARG 113 HG3 0.02 0.09 -0.05 -0.04 1.67 1.69 1isfA1 ARG 113 HD2 0.01 -0.15 0.04 -0.04 3.22 3.08 1isfA1 ARG 113 HD3 -0.01 -0.03 -0.34 -0.04 3.22 2.81 1isfA1 GLN 114 H 0.05 0.62 0.17 -0.55 8.47 8.76 1isfA1 GLN 114 HA 0.12 -0.01 0.49 -0.75 4.36 4.20 1isfA1 GLN 114 HB2 0.06 0.08 0.02 -0.04 2.15 2.26 1isfA1 GLN 114 HB3 0.06 -0.16 0.10 -0.04 2.02 1.98 1isfA1 GLN 114 HG2 0.08 -0.11 -0.08 -0.04 2.40 2.24 1isfA1 GLN 114 HG3 0.07 0.33 -0.44 -0.04 2.39 2.31 1isfA1 GLN 114 HE21 0.07 -0.04 -0.03 -0.04 6.97 6.93 1isfA1 GLN 114 HE22 0.09 -0.03 -0.33 -0.04 7.69 7.38 1isfA1 LYS 115 H 0.12 0.07 0.20 -0.55 8.42 8.26 1isfA1 LYS 115 HA 0.19 0.09 0.42 -0.75 4.32 4.27 1isfA1 LYS 115 HB2 0.02 -0.01 0.20 -0.04 1.87 2.04 1isfA1 LYS 115 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 1isfA1 LYS 115 HG2 0.11 0.02 0.04 -0.04 1.46 1.59 1isfA1 LYS 115 HG3 0.32 0.01 0.07 -0.04 1.46 1.82 1isfA1 LYS 115 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 1isfA1 LYS 115 HD3 -0.11 0.01 0.01 -0.04 1.68 1.55 1isfA1 LYS 115 HE2 -0.27 -0.05 0.04 -0.04 2.99 2.67 1isfA1 LYS 115 HE3 -0.39 0.00 0.01 -0.04 2.99 2.58 1isfA1 ALA 116 H 0.03 -0.13 -0.09 -0.55 8.40 7.67 1isfA1 ALA 116 HA 0.03 0.30 1.00 -0.75 4.34 4.92 1isfA1 ALA 116 HB3 0.01 -0.02 0.00 -0.04 1.41 1.36 1isfA1 ASP 117 H 0.04 -0.14 -0.06 -0.55 8.40 7.69 1isfA1 ASP 117 HA 0.02 0.19 0.76 -0.75 4.63 4.85 1isfA1 ASP 117 HB2 0.03 -0.01 0.06 -0.04 2.71 2.75 1isfA1 ASP 117 HB3 0.04 0.01 0.04 -0.04 2.70 2.75 1isfA1 SER 118 H 0.03 0.05 0.18 -0.55 8.46 8.16 1isfA1 SER 118 HA 0.02 0.29 0.62 -0.75 4.49 4.67 1isfA1 SER 118 HB2 0.02 0.04 0.10 -0.04 3.95 4.06 1isfA1 SER 118 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1isfA1 GLY 119 H 0.05 -0.09 -0.03 -0.55 8.43 7.81 1isfA1 GLY 119 HA2 0.07 0.11 0.51 -0.51 4.01 4.18 1isfA1 GLY 119 HA3 0.08 -0.01 0.33 -0.51 4.01 3.90 1isfA1 LEU 120 H 0.12 0.06 0.19 -0.55 8.37 8.19 1isfA1 LEU 120 HA -0.01 0.19 0.67 -0.75 4.35 4.45 1isfA1 LEU 120 HB2 -0.04 -0.08 0.14 -0.04 1.64 1.61 1isfA1 LEU 120 HB3 -0.36 0.04 0.01 -0.04 1.64 1.28 1isfA1 LEU 120 HG 0.07 0.02 0.09 -0.04 1.64 1.77 1isfA1 LEU 120 HD13 0.12 -0.01 0.03 -0.04 0.93 1.02 1isfA1 LEU 120 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1isfA1 ASP 121 H -0.03 0.59 0.21 -0.55 8.40 8.62 1isfA1 ASP 121 HA 0.09 0.03 0.68 -0.75 4.63 4.68 1isfA1 ASP 121 HB2 0.10 -0.00 -0.23 -0.04 2.71 2.54 1isfA1 ASP 121 HB3 0.08 0.13 0.05 -0.04 2.70 2.92 1isfA1 TYR 122 H 0.28 0.23 0.17 -0.55 8.29 8.42 1isfA1 TYR 122 HA 0.08 0.11 0.63 -0.75 4.56 4.63 1isfA1 TYR 122 HB2 0.04 -0.01 0.06 -0.04 3.06 3.10 1isfA1 TYR 122 HB3 0.04 0.05 0.08 -0.04 2.98 3.11 1isfA1 TYR 122 HD2 0.04 0.13 -0.07 -0.04 7.15 7.22 1isfA1 TYR 122 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.75 1isfA1 GLN 123 H 0.14 -0.02 -0.17 -0.55 8.47 7.87 1isfA1 GLN 123 HA 0.10 0.10 0.52 -0.75 4.36 4.33 1isfA1 GLN 123 HB2 0.08 -0.06 0.11 -0.04 2.15 2.24 1isfA1 GLN 123 HB3 0.09 -0.03 0.14 -0.04 2.02 2.17 1isfA1 GLN 123 HG2 0.03 -0.02 0.00 -0.04 2.40 2.37 1isfA1 GLN 123 HG3 0.06 0.10 -0.17 -0.04 2.39 2.33 1isfA1 GLN 123 HE21 0.04 -0.02 0.02 -0.04 6.97 6.96 1isfA1 GLN 123 HE22 0.04 0.05 -0.04 -0.04 7.69 7.70 1isfA1 SER 124 H 0.14 0.15 0.01 -0.55 8.46 8.21 1isfA1 SER 124 HA 0.11 0.15 0.27 -0.75 4.49 4.26 1isfA1 SER 124 HB2 0.19 0.04 -0.01 -0.04 3.95 4.13 1isfA1 SER 124 HB3 0.12 0.02 -0.22 -0.04 3.93 3.80 1isfA1 CYS 125 H 0.08 0.69 -0.09 -0.55 8.50 8.64 1isfA1 CYS 125 HA -0.06 0.16 0.82 -0.75 4.58 4.74 1isfA1 CYS 125 HB2 -0.10 0.18 -0.13 -0.04 2.97 2.89 1isfA1 CYS 125 HB3 -0.22 -0.00 -0.08 -0.04 2.97 2.62 1isfA1 PRO 126 HA -0.54 -0.15 0.39 -0.51 4.44 3.63 1isfA1 PRO 126 HB2 -0.75 0.12 -0.08 -0.04 2.28 1.53 1isfA1 PRO 126 HB3 -2.40 0.01 0.01 -0.04 2.02 -0.39 1isfA1 PRO 126 HG2 -0.50 -0.07 0.14 -0.04 2.03 1.56 1isfA1 PRO 126 HG3 -0.71 0.23 0.06 -0.04 2.03 1.56 1isfA1 PRO 126 HD2 -0.45 0.08 0.23 -0.04 3.68 3.50 1isfA1 PRO 126 HD3 -1.38 0.14 0.16 -0.04 3.65 2.53 1isfA1 THR 127 H -0.12 -0.05 0.19 -0.55 8.28 7.75 1isfA1 THR 127 HA -0.09 0.21 0.73 -0.75 4.39 4.48 1isfA1 THR 127 HB -0.01 0.34 0.05 -0.04 4.32 4.67 1isfA1 THR 127 HG23 0.01 -0.07 0.04 -0.04 1.22 1.16 1isfA1 SER 128 H -0.04 0.15 0.17 -0.55 8.46 8.18 1isfA1 SER 128 HA -0.06 0.25 0.33 -0.75 4.49 4.26 1isfA1 SER 128 HB2 -0.04 -0.01 0.16 -0.04 3.95 4.02 1isfA1 SER 128 HB3 -0.04 -0.05 0.08 -0.04 3.93 3.89 1isfA1 GLU 129 H -0.02 -0.02 -0.31 -0.55 8.60 7.71 1isfA1 GLU 129 HA -0.00 0.14 0.44 -0.75 4.29 4.11 1isfA1 GLU 129 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 1isfA1 GLU 129 HB3 0.03 0.06 -0.09 -0.04 1.99 1.95 1isfA1 GLU 129 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1isfA1 GLU 129 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.25 1isfA1 ASP 130 H -0.01 -0.05 -0.14 -0.55 8.40 7.65 1isfA1 ASP 130 HA 0.16 0.05 0.41 -0.75 4.63 4.49 1isfA1 ASP 130 HB2 -0.21 0.02 0.19 -0.04 2.71 2.67 1isfA1 ASP 130 HB3 0.11 0.08 0.05 -0.04 2.70 2.90 1isfA1 CYS 131 H -0.09 0.47 -0.43 -0.55 8.50 7.90 1isfA1 CYS 131 HA -0.02 0.03 0.28 -0.75 4.58 4.11 1isfA1 CYS 131 HB2 -0.04 -0.05 0.08 -0.04 2.97 2.91 1isfA1 CYS 131 HB3 -0.02 0.26 0.14 -0.04 2.97 3.31 1isfA1 GLU 132 H -0.03 0.12 0.12 -0.55 8.60 8.27 1isfA1 GLU 132 HA -0.03 0.08 0.52 -0.75 4.29 4.10 1isfA1 GLU 132 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 1isfA1 GLU 132 HB3 -0.01 -0.02 0.15 -0.04 1.99 2.07 1isfA1 GLU 132 HG2 0.01 0.01 -0.19 -0.04 2.34 2.13 1isfA1 GLU 132 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1isfA1 ASN 133 H -0.03 0.11 -0.09 -0.55 8.53 7.97 1isfA1 ASN 133 HA -0.01 0.14 0.76 -0.75 4.76 4.90 1isfA1 ASN 133 HB2 -0.02 0.17 0.05 -0.04 2.88 3.04 1isfA1 ASN 133 HB3 -0.02 0.23 -0.02 -0.04 2.79 2.94 1isfA1 ASN 133 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 1isfA1 ASN 133 HD22 -0.01 0.08 0.02 -0.04 7.74 7.79 1isfA1 ASN 134 H -0.07 0.25 -0.18 -0.55 8.53 7.98 1isfA1 ASN 134 HA -0.15 0.50 0.74 -0.75 4.76 5.11 1isfA1 ASN 134 HB2 -0.27 0.05 0.17 -0.04 2.88 2.79 1isfA1 ASN 134 HB3 -0.26 0.06 -0.05 -0.04 2.79 2.50 1isfA1 ASN 134 HD21 -0.07 -0.19 -0.07 -0.04 7.03 6.67 1isfA1 ASN 134 HD22 -0.13 0.39 -0.21 -0.04 7.74 7.75 1isfA1 PRO 135 HA 0.17 0.05 0.35 -0.51 4.44 4.49 1isfA1 PRO 135 HB2 -0.22 0.17 0.08 -0.04 2.28 2.26 1isfA1 PRO 135 HB3 0.29 -0.01 -0.05 -0.04 2.02 2.21 1isfA1 PRO 135 HG2 -0.03 -0.04 0.14 -0.04 2.03 2.06 1isfA1 PRO 135 HG3 -0.02 0.09 0.04 -0.04 2.03 2.11 1isfA1 PRO 135 HD2 -0.20 0.11 0.34 -0.04 3.68 3.88 1isfA1 PRO 135 HD3 -0.13 0.38 0.35 -0.04 3.65 4.21 1isfA1 VAL 136 H -0.37 0.22 -0.06 -0.55 8.24 7.48 1isfA1 VAL 136 HA -0.48 0.12 0.43 -0.75 4.13 3.44 1isfA1 VAL 136 HB -0.32 0.03 0.10 -0.04 2.12 1.89 1isfA1 VAL 136 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 1isfA1 VAL 136 HG23 -1.51 0.07 0.08 -0.04 0.95 -0.45 1isfA1 ASP 137 H -0.02 0.18 -0.15 -0.55 8.40 7.87 1isfA1 ASP 137 HA 0.36 0.03 0.51 -0.75 4.63 4.78 1isfA1 ASP 137 HB2 0.04 0.14 0.16 -0.04 2.71 3.00 1isfA1 ASP 137 HB3 0.12 0.01 0.05 -0.04 2.70 2.84 1isfA1 SER 138 H 0.08 0.54 -0.13 -0.55 8.46 8.40 1isfA1 SER 138 HA 0.06 -0.01 0.34 -0.75 4.49 4.13 1isfA1 SER 138 HB2 0.19 0.15 -0.23 -0.04 3.95 4.02 1isfA1 SER 138 HB3 0.16 -0.16 -0.63 -0.04 3.93 3.27 1isfA1 PHE 139 H 0.16 0.32 -0.60 -0.55 8.34 7.66 1isfA1 PHE 139 HA -0.72 0.04 0.42 -0.75 4.62 3.60 1isfA1 PHE 139 HB2 -0.37 0.12 0.09 -0.04 3.15 2.94 1isfA1 PHE 139 HB3 -0.33 0.13 0.18 -0.04 3.06 3.01 1isfA1 PHE 139 HD2 -1.80 -0.01 -0.15 -0.04 7.28 5.28 1isfA1 PHE 139 HE2 -1.32 -0.03 -0.08 -0.04 7.38 5.92 1isfA1 PHE 139 HZ -0.21 0.32 0.01 -0.04 7.32 7.40 1isfA1 TRP 140 H 0.10 0.50 -0.03 -0.55 7.97 8.00 1isfA1 TRP 140 HA -0.14 0.02 0.41 -0.75 4.62 4.15 1isfA1 TRP 140 HB2 -0.40 0.11 0.18 -0.04 3.23 3.07 1isfA1 TRP 140 HB3 -0.92 -0.10 0.05 -0.04 3.23 2.22 1isfA1 TRP 140 HD1 -0.04 0.07 -0.00 -0.04 7.22 7.21 1isfA1 TRP 140 HE1 0.02 0.07 -0.01 -0.04 10.20 10.23 1isfA1 TRP 140 HE3 -0.09 -0.07 -0.01 -0.04 7.59 7.38 1isfA1 TRP 140 HZ2 0.14 0.09 -0.27 -0.04 7.44 7.36 1isfA1 TRP 140 HZ3 0.07 -0.02 -0.10 -0.04 7.13 7.04 1isfA1 TRP 140 HH2 0.13 0.15 -0.07 -0.04 7.19 7.36 1isfA1 LYS 141 H 0.03 0.50 -0.29 -0.55 8.42 8.11 1isfA1 LYS 141 HA -0.17 -0.00 0.41 -0.75 4.32 3.81 1isfA1 LYS 141 HB2 -0.09 0.08 0.14 -0.04 1.87 1.96 1isfA1 LYS 141 HB3 -0.37 0.00 -0.01 -0.04 1.79 1.38 1isfA1 LYS 141 HG2 -1.00 -0.06 -0.01 -0.04 1.46 0.35 1isfA1 LYS 141 HG3 0.09 0.24 0.02 -0.04 1.46 1.77 1isfA1 LYS 141 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.51 1isfA1 LYS 141 HD3 -0.21 0.00 -0.03 -0.04 1.68 1.41 1isfA1 LYS 141 HE2 -0.09 -0.02 -0.05 -0.04 2.99 2.79 1isfA1 LYS 141 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 1isfA1 ARG 142 H -0.11 0.48 -0.13 -0.55 8.46 8.15 1isfA1 ARG 142 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1isfA1 ARG 142 HB2 -0.00 -0.02 0.18 -0.04 1.90 2.01 1isfA1 ARG 142 HB3 -0.22 0.14 0.19 -0.04 1.80 1.86 1isfA1 ARG 142 HG2 0.01 -0.02 -0.14 -0.04 1.67 1.47 1isfA1 ARG 142 HG3 -0.12 -0.03 -0.26 -0.04 1.67 1.22 1isfA1 ARG 142 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1isfA1 ARG 142 HD3 0.02 -0.01 -0.20 -0.04 3.22 2.98 1isfA1 ALA 143 H -0.30 0.55 -0.13 -0.55 8.40 7.97 1isfA1 ALA 143 HA -0.13 0.05 0.45 -0.75 4.34 3.96 1isfA1 ALA 143 HB3 -0.16 -0.00 -0.02 -0.04 1.41 1.19 1isfA1 SER 144 H 0.04 0.76 -0.13 -0.55 8.46 8.59 1isfA1 SER 144 HA 0.17 -0.06 0.40 -0.75 4.49 4.24 1isfA1 SER 144 HB2 0.11 0.15 0.17 -0.04 3.95 4.34 1isfA1 SER 144 HB3 0.21 -0.08 -0.14 -0.04 3.93 3.88 1isfA1 ILE 145 H 0.11 0.48 -0.27 -0.55 8.25 8.02 1isfA1 ILE 145 HA 0.18 0.21 0.46 -0.75 4.18 4.27 1isfA1 ILE 145 HB 0.07 0.05 0.15 -0.04 1.89 2.11 1isfA1 ILE 145 HG12 0.22 0.08 0.09 -0.04 1.49 1.84 1isfA1 ILE 145 HG13 0.22 0.18 0.15 -0.04 1.21 1.71 1isfA1 ILE 145 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.85 1isfA1 ILE 145 HD13 0.18 -0.06 -0.07 -0.04 0.88 0.89 1isfA1 GLN 146 H 0.04 0.41 -0.17 -0.55 8.47 8.20 1isfA1 GLN 146 HA 0.02 0.03 0.35 -0.75 4.36 4.01 1isfA1 GLN 146 HB2 -0.18 0.09 0.14 -0.04 2.15 2.15 1isfA1 GLN 146 HB3 -0.20 0.03 0.05 -0.04 2.02 1.86 1isfA1 GLN 146 HG2 -0.41 -0.04 -0.02 -0.04 2.40 1.89 1isfA1 GLN 146 HG3 -0.09 0.01 -0.08 -0.04 2.39 2.19 1isfA1 GLN 146 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 1isfA1 GLN 146 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1isfA1 TYR 147 H 0.33 0.50 -0.24 -0.55 8.29 8.32 1isfA1 TYR 147 HA 0.16 0.03 0.32 -0.75 4.56 4.32 1isfA1 TYR 147 HB2 0.17 0.02 0.07 -0.04 3.06 3.27 1isfA1 TYR 147 HB3 0.12 0.08 0.10 -0.04 2.98 3.23 1isfA1 TYR 147 HD2 -0.18 0.03 -0.14 -0.04 7.15 6.82 1isfA1 TYR 147 HE2 -0.95 0.09 -0.22 -0.04 6.85 5.73 1isfA1 SER 148 H 0.33 0.49 -0.20 -0.55 8.46 8.54 1isfA1 SER 148 HA 0.43 -0.07 0.37 -0.75 4.49 4.47 1isfA1 SER 148 HB2 0.18 0.14 0.08 -0.04 3.95 4.30 1isfA1 SER 148 HB3 0.16 -0.00 -0.14 -0.04 3.93 3.91 1isfA1 LYS 149 H 0.11 0.50 -0.07 -0.55 8.42 8.41 1isfA1 LYS 149 HA 0.06 0.13 0.44 -0.75 4.32 4.20 1isfA1 LYS 149 HB2 0.04 0.05 0.15 -0.04 1.87 2.08 1isfA1 LYS 149 HB3 0.03 -0.10 0.03 -0.04 1.79 1.70 1isfA1 LYS 149 HG2 0.05 0.07 0.09 -0.04 1.46 1.63 1isfA1 LYS 149 HG3 0.06 0.18 0.09 -0.04 1.46 1.75 1isfA1 LYS 149 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 1isfA1 LYS 149 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 1isfA1 LYS 149 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 1isfA1 LYS 149 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 1isfA1 ASP 150 H 0.02 0.44 -0.30 -0.55 8.40 8.01 1isfA1 ASP 150 HA 0.01 0.12 0.75 -0.75 4.63 4.75 1isfA1 ASP 150 HB2 -0.00 0.06 0.08 -0.04 2.71 2.80 1isfA1 ASP 150 HB3 0.01 -0.13 0.18 -0.04 2.70 2.72 1isfA1 SER 151 H -0.01 0.47 -0.35 -0.55 8.46 8.02 1isfA1 SER 151 HA -0.07 0.05 0.70 -0.75 4.49 4.41 1isfA1 SER 151 HB2 0.11 0.12 0.13 -0.04 3.95 4.26 1isfA1 SER 151 HB3 0.07 -0.13 -0.00 -0.04 3.93 3.83 1isfA1 SER 152 H 0.02 0.18 0.24 -0.55 8.46 8.36 1isfA1 SER 152 HA 0.04 0.28 0.73 -0.75 4.49 4.79 1isfA1 SER 152 HB2 0.03 0.07 0.27 -0.04 3.95 4.28 1isfA1 SER 152 HB3 0.03 0.09 -0.18 -0.04 3.93 3.83 1isfA1 GLY 153 H 0.04 0.56 0.38 -0.55 8.43 8.87 1isfA1 GLY 153 HA2 0.04 0.04 0.43 -0.51 4.01 4.00 1isfA1 GLY 153 HA3 0.04 -0.04 0.71 -0.51 4.01 4.22 1isfA1 VAL 154 H 0.04 0.13 0.29 -0.55 8.24 8.15 1isfA1 VAL 154 HA -0.07 0.11 0.73 -0.75 4.13 4.14 1isfA1 VAL 154 HB 0.05 0.05 0.23 -0.04 2.12 2.41 1isfA1 VAL 154 HG13 -0.43 0.00 -0.22 -0.04 0.97 0.29 1isfA1 VAL 154 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 1isfA1 ILE 155 H -0.14 0.57 0.36 -0.55 8.25 8.49 1isfA1 ILE 155 HA 0.03 0.12 0.60 -0.75 4.18 4.18 1isfA1 ILE 155 HB -0.17 -0.07 0.15 -0.04 1.89 1.76 1isfA1 ILE 155 HG12 -0.03 0.10 -0.10 -0.04 1.49 1.42 1isfA1 ILE 155 HG13 -0.10 -0.01 -0.13 -0.04 1.21 0.93 1isfA1 ILE 155 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 1isfA1 ILE 155 HD13 0.14 0.02 -0.28 -0.04 0.88 0.72 1isfA1 HIS 156 H 0.06 0.53 0.21 -0.55 8.41 8.67 1isfA1 HIS 156 HA -0.51 0.28 1.01 -0.75 4.63 4.65 1isfA1 HIS 156 HB2 -0.43 0.09 0.13 -0.04 3.26 3.01 1isfA1 HIS 156 HB3 -1.59 -0.10 -0.01 -0.04 3.20 1.46 1isfA1 HIS 156 HD2 -0.10 -0.09 -0.10 -0.04 6.97 6.64 1isfA1 HIS 156 HE1 0.29 0.15 0.05 -0.04 7.75 8.19 1isfA1 VAL 157 H -0.70 0.50 0.33 -0.55 8.24 7.83 1isfA1 VAL 157 HA -0.17 0.23 0.89 -0.75 4.13 4.32 1isfA1 VAL 157 HB -0.27 -0.06 0.01 -0.04 2.12 1.76 1isfA1 VAL 157 HG13 -0.49 -0.04 -0.35 -0.04 0.97 0.05 1isfA1 VAL 157 HG23 -0.16 0.02 -0.36 -0.04 0.95 0.41 1isfA1 MET 158 H -0.02 0.67 0.27 -0.55 8.47 8.85 1isfA1 MET 158 HA 0.10 0.22 1.16 -0.75 4.52 5.24 1isfA1 MET 158 HB2 0.29 0.04 -0.00 -0.04 2.15 2.43 1isfA1 MET 158 HB3 0.15 -0.05 0.14 -0.04 2.03 2.24 1isfA1 MET 158 HG2 0.10 0.02 -0.25 -0.04 2.63 2.47 1isfA1 MET 158 HG3 0.22 0.01 0.03 -0.04 2.56 2.78 1isfA1 MET 158 HE3 0.11 0.02 -0.11 -0.04 2.10 2.08 1isfA1 LEU 159 H 0.06 0.69 0.40 -0.55 8.37 8.97 1isfA1 LEU 159 HA 0.08 0.21 1.02 -0.75 4.35 4.90 1isfA1 LEU 159 HB2 0.04 -0.07 -0.02 -0.04 1.64 1.55 1isfA1 LEU 159 HB3 0.07 0.12 0.07 -0.04 1.64 1.86 1isfA1 LEU 159 HG -0.03 -0.03 -0.33 -0.04 1.64 1.20 1isfA1 LEU 159 HD13 0.10 0.01 -0.25 -0.04 0.93 0.75 1isfA1 LEU 159 HD23 -0.00 0.06 -0.12 -0.04 0.89 0.79 1isfA1 ASN 160 H 0.07 0.30 0.25 -0.55 8.53 8.60 1isfA1 ASN 160 HA -0.01 0.18 0.94 -0.75 4.76 5.12 1isfA1 ASN 160 HB2 0.06 0.26 0.20 -0.04 2.88 3.36 1isfA1 ASN 160 HB3 0.06 -0.06 0.29 -0.04 2.79 3.03 1isfA1 ASN 160 HD21 0.04 -0.05 0.03 -0.04 7.03 7.01 1isfA1 ASN 160 HD22 0.05 0.47 0.22 -0.04 7.74 8.44 1isfA1 GLY 161 H -0.15 1.03 0.37 -0.55 8.43 9.14 1isfA1 GLY 161 HA2 0.04 0.01 0.55 -0.51 4.01 4.10 1isfA1 GLY 161 HA3 -0.22 0.13 0.30 -0.51 4.01 3.71 1isfA1 SER 162 H 0.04 0.02 -0.25 -0.55 8.46 7.73 1isfA1 SER 162 HA 0.11 0.22 0.91 -0.75 4.49 4.97 1isfA1 SER 162 HB2 0.05 -0.05 0.05 -0.04 3.95 3.96 1isfA1 SER 162 HB3 0.05 0.02 0.17 -0.04 3.93 4.12 1isfA1 GLU 163 H 0.05 0.12 -0.24 -0.55 8.60 7.99 1isfA1 GLU 163 HA 0.04 0.11 0.49 -0.75 4.29 4.19 1isfA1 GLU 163 HB2 0.05 -0.02 0.12 -0.04 2.09 2.20 1isfA1 GLU 163 HB3 0.05 0.18 0.01 -0.04 1.99 2.20 1isfA1 GLU 163 HG2 0.05 0.05 -0.03 -0.04 2.34 2.36 1isfA1 GLU 163 HG3 0.04 -0.20 -0.24 -0.04 2.34 1.90 1isfA1 PRO 164 HA 0.03 0.11 0.38 -0.51 4.44 4.45 1isfA1 PRO 164 HB2 0.02 -0.00 0.04 -0.04 2.28 2.30 1isfA1 PRO 164 HB3 0.02 0.05 0.11 -0.04 2.02 2.17 1isfA1 PRO 164 HG2 0.03 0.03 0.11 -0.04 2.03 2.15 1isfA1 PRO 164 HG3 0.03 0.11 0.12 -0.04 2.03 2.25 1isfA1 PRO 164 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 1isfA1 PRO 164 HD3 0.04 0.21 0.34 -0.04 3.65 4.20 1isfA1 THR 165 H 0.03 0.08 -0.37 -0.55 8.28 7.47 1isfA1 THR 165 HA 0.02 0.21 0.74 -0.75 4.39 4.61 1isfA1 THR 165 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 1isfA1 THR 165 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 1isfA1 GLY 166 H 0.04 0.43 -0.46 -0.55 8.43 7.90 1isfA1 GLY 166 HA2 0.06 0.05 0.23 -0.51 4.01 3.84 1isfA1 GLY 166 HA3 0.06 0.07 0.64 -0.51 4.01 4.27 1isfA1 ALA 167 H 0.09 0.07 0.04 -0.55 8.40 8.05 1isfA1 ALA 167 HA 0.08 0.25 0.46 -0.75 4.34 4.37 1isfA1 ALA 167 HB3 0.08 -0.02 -0.12 -0.04 1.41 1.32 1isfA1 TYR 168 H 0.17 0.04 -0.32 -0.55 8.29 7.63 1isfA1 TYR 168 HA 0.07 0.25 0.87 -0.75 4.56 5.00 1isfA1 TYR 168 HB2 0.08 0.00 -0.28 -0.04 3.06 2.82 1isfA1 TYR 168 HB3 0.05 -0.08 -0.09 -0.04 2.98 2.83 1isfA1 TYR 168 HD2 0.12 -0.01 -0.10 -0.04 7.15 7.12 1isfA1 TYR 168 HE2 0.00 0.01 -0.20 -0.04 6.85 6.63 1isfA1 PRO 169 HA -0.15 0.16 0.57 -0.51 4.44 4.51 1isfA1 PRO 169 HB2 -0.13 -0.13 0.10 -0.04 2.28 2.08 1isfA1 PRO 169 HB3 -0.07 0.11 0.04 -0.04 2.02 2.06 1isfA1 PRO 169 HG2 -0.03 -0.06 0.09 -0.04 2.03 1.99 1isfA1 PRO 169 HG3 -0.01 0.14 -0.04 -0.04 2.03 2.07 1isfA1 PRO 169 HD2 -0.06 0.00 0.13 -0.04 3.68 3.72 1isfA1 PRO 169 HD3 0.06 0.33 0.09 -0.04 3.65 4.09 1isfA1 ILE 170 H -0.23 0.26 0.18 -0.55 8.25 7.91 1isfA1 ILE 170 HA -0.54 0.07 0.22 -0.75 4.18 3.17 1isfA1 ILE 170 HB -0.09 0.07 0.05 -0.04 1.89 1.87 1isfA1 ILE 170 HG12 -0.05 0.04 0.04 -0.04 1.49 1.48 1isfA1 ILE 170 HG13 -0.11 -0.09 0.16 -0.04 1.21 1.13 1isfA1 ILE 170 HG23 -0.01 0.02 0.03 -0.04 0.93 0.93 1isfA1 ILE 170 HD13 -0.08 0.02 -0.13 -0.04 0.88 0.65 1isfA1 LYS 171 H -0.17 -0.03 -0.62 -0.55 8.42 7.05 1isfA1 LYS 171 HA -0.13 0.31 0.99 -0.75 4.32 4.74 1isfA1 LYS 171 HB2 -0.09 -0.06 0.01 -0.04 1.87 1.68 1isfA1 LYS 171 HB3 -0.10 0.02 0.17 -0.04 1.79 1.84 1isfA1 LYS 171 HG2 -0.08 -0.07 -0.23 -0.04 1.46 1.04 1isfA1 LYS 171 HG3 -0.07 0.01 -0.03 -0.04 1.46 1.33 1isfA1 LYS 171 HD2 -0.09 -0.00 0.05 -0.04 1.69 1.61 1isfA1 LYS 171 HD3 -0.09 0.19 -0.06 -0.04 1.68 1.67 1isfA1 LYS 171 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1isfA1 LYS 171 HE3 -0.07 0.04 -0.02 -0.04 2.99 2.91 1isfA1 GLY 172 H -0.17 0.50 -0.08 -0.55 8.43 8.14 1isfA1 GLY 172 HA2 -0.16 0.18 0.61 -0.51 4.01 4.13 1isfA1 GLY 172 HA3 -0.07 -0.02 0.40 -0.51 4.01 3.81 1isfA1 PHE 173 H 0.06 0.15 0.20 -0.55 8.34 8.19 1isfA1 PHE 173 HA 0.27 0.17 0.42 -0.75 4.62 4.73 1isfA1 PHE 173 HB2 -0.11 -0.05 0.16 -0.04 3.15 3.11 1isfA1 PHE 173 HB3 0.04 0.09 -0.03 -0.04 3.06 3.12 1isfA1 PHE 173 HD2 -0.14 -0.01 0.03 -0.04 7.28 7.11 1isfA1 PHE 173 HE2 -0.15 0.04 0.00 -0.04 7.38 7.23 1isfA1 PHE 173 HZ 0.04 -0.00 0.06 -0.04 7.32 7.38 1isfA1 PHE 174 H 0.24 0.07 -0.06 -0.55 8.34 8.04 1isfA1 PHE 174 HA 0.08 0.10 0.41 -0.75 4.62 4.45 1isfA1 PHE 174 HB2 -0.01 0.05 0.08 -0.04 3.15 3.22 1isfA1 PHE 174 HB3 0.04 -0.03 0.01 -0.04 3.06 3.04 1isfA1 PHE 174 HD2 0.11 -0.01 -0.08 -0.04 7.28 7.26 1isfA1 PHE 174 HE2 -0.38 0.04 -0.15 -0.04 7.38 6.85 1isfA1 PHE 174 HZ -0.24 0.07 -0.16 -0.04 7.32 6.95 1isfA1 ALA 175 H 0.04 0.02 -0.41 -0.55 8.40 7.51 1isfA1 ALA 175 HA -0.18 0.11 0.49 -0.75 4.34 4.00 1isfA1 ALA 175 HB3 -0.14 0.01 -0.06 -0.04 1.41 1.18 1isfA1 ASP 176 H -0.07 0.48 -0.07 -0.55 8.40 8.20 1isfA1 ASP 176 HA -0.23 0.21 0.68 -0.75 4.63 4.53 1isfA1 ASP 176 HB2 -0.26 0.01 -0.02 -0.04 2.71 2.40 1isfA1 ASP 176 HB3 -0.60 -0.01 0.04 -0.04 2.70 2.09 1isfA1 TYR 177 H 0.11 0.41 -0.08 -0.55 8.29 8.18 1isfA1 TYR 177 HA 0.05 0.30 1.06 -0.75 4.56 5.21 1isfA1 TYR 177 HB2 0.25 -0.03 0.05 -0.04 3.06 3.28 1isfA1 TYR 177 HB3 0.15 0.04 0.05 -0.04 2.98 3.18 1isfA1 TYR 177 HD2 0.09 -0.02 -0.03 -0.04 7.15 7.15 1isfA1 TYR 177 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.69 1isfA1 GLU 178 H 0.08 0.12 -0.01 -0.55 8.60 8.25 1isfA1 GLU 178 HA 0.17 0.29 0.94 -0.75 4.29 4.93 1isfA1 GLU 178 HB2 0.21 -0.03 0.17 -0.04 2.09 2.40 1isfA1 GLU 178 HB3 0.33 0.02 -0.01 -0.04 1.99 2.29 1isfA1 GLU 178 HG2 0.35 0.20 -0.27 -0.04 2.34 2.57 1isfA1 GLU 178 HG3 0.32 0.04 -0.29 -0.04 2.34 2.36 1isfA1 ILE 179 H -0.32 0.60 0.19 -0.55 8.25 8.17 1isfA1 ILE 179 HA -0.36 -0.00 0.33 -0.75 4.18 3.39 1isfA1 ILE 179 HB -0.32 0.17 0.19 -0.04 1.89 1.90 1isfA1 ILE 179 HG12 -0.70 -0.02 -0.02 -0.04 1.49 0.70 1isfA1 ILE 179 HG13 -1.52 0.02 0.02 -0.04 1.21 -0.31 1isfA1 ILE 179 HG23 -0.16 -0.01 -0.19 -0.04 0.93 0.53 1isfA1 ILE 179 HD13 -0.50 -0.04 -0.10 -0.04 0.88 0.20 1isfA1 PRO 180 HA -0.03 0.08 0.35 -0.51 4.44 4.33 1isfA1 PRO 180 HB2 -0.05 0.05 -0.21 -0.04 2.28 2.04 1isfA1 PRO 180 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.93 1isfA1 PRO 180 HG2 -0.14 0.14 -0.17 -0.04 2.03 1.83 1isfA1 PRO 180 HG3 -0.10 0.01 -0.02 -0.04 2.03 1.89 1isfA1 PRO 180 HD2 -0.07 -0.02 -0.73 -0.04 3.68 2.82 1isfA1 PRO 180 HD3 -0.16 0.15 -0.07 -0.04 3.65 3.53 1isfA1 ASN 181 H -0.00 0.39 -0.77 -0.55 8.53 7.59 1isfA1 ASN 181 HA 0.03 0.18 0.85 -0.75 4.76 5.07 1isfA1 ASN 181 HB2 0.09 0.11 0.05 -0.04 2.88 3.09 1isfA1 ASN 181 HB3 0.08 -0.05 0.13 -0.04 2.79 2.91 1isfA1 ASN 181 HD21 0.09 -0.11 -0.07 -0.04 7.03 6.89 1isfA1 ASN 181 HD22 0.10 0.45 -0.12 -0.04 7.74 8.13 1isfA1 LEU 182 H 0.02 0.32 -0.19 -0.55 8.37 7.97 1isfA1 LEU 182 HA 0.06 0.15 0.38 -0.75 4.35 4.19 1isfA1 LEU 182 HB2 0.13 0.06 0.06 -0.04 1.64 1.85 1isfA1 LEU 182 HB3 0.09 -0.03 -0.15 -0.04 1.64 1.51 1isfA1 LEU 182 HG -0.18 0.13 -0.03 -0.04 1.64 1.52 1isfA1 LEU 182 HD13 -0.47 -0.03 -0.09 -0.04 0.93 0.30 1isfA1 LEU 182 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.60 1isfA1 GLN 183 H 0.07 0.34 0.09 -0.55 8.47 8.43 1isfA1 GLN 183 HA 0.04 0.09 0.61 -0.75 4.36 4.35 1isfA1 GLN 183 HB2 0.05 0.03 0.25 -0.04 2.15 2.44 1isfA1 GLN 183 HB3 0.03 -0.13 0.12 -0.04 2.02 2.01 1isfA1 GLN 183 HG2 0.05 0.15 0.21 -0.04 2.40 2.76 1isfA1 GLN 183 HG3 0.03 0.10 0.16 -0.04 2.39 2.64 1isfA1 GLN 183 HE21 0.03 -0.10 -0.05 -0.04 6.97 6.81 1isfA1 GLN 183 HE22 0.04 0.37 -0.07 -0.04 7.69 7.99 1isfA1 LYS 184 H 0.04 0.37 0.05 -0.55 8.42 8.34 1isfA1 LYS 184 HA 0.14 0.06 0.24 -0.75 4.32 4.00 1isfA1 LYS 184 HB2 -0.28 0.07 0.07 -0.04 1.87 1.70 1isfA1 LYS 184 HB3 -0.14 -0.07 0.06 -0.04 1.79 1.60 1isfA1 LYS 184 HG2 -0.22 -0.02 -0.06 -0.04 1.46 1.12 1isfA1 LYS 184 HG3 -0.84 -0.00 -0.02 -0.04 1.46 0.56 1isfA1 LYS 184 HD2 -0.48 0.20 0.05 -0.04 1.69 1.41 1isfA1 LYS 184 HD3 -0.22 -0.12 -0.00 -0.04 1.68 1.29 1isfA1 LYS 184 HE2 -0.19 -0.11 0.04 -0.04 2.99 2.68 1isfA1 LYS 184 HE3 -0.38 0.38 0.05 -0.04 2.99 3.00 1isfA1 GLU 185 H -0.00 0.02 -0.37 -0.55 8.60 7.71 1isfA1 GLU 185 HA -0.02 0.07 0.39 -0.75 4.29 3.98 1isfA1 GLU 185 HB2 -0.00 0.00 -0.00 -0.04 2.09 2.05 1isfA1 GLU 185 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.00 1isfA1 GLU 185 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1isfA1 GLU 185 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 1isfA1 LYS 186 H 0.04 0.48 -0.24 -0.55 8.42 8.15 1isfA1 LYS 186 HA 0.03 0.20 1.01 -0.75 4.32 4.80 1isfA1 LYS 186 HB2 0.03 -0.10 0.24 -0.04 1.87 1.99 1isfA1 LYS 186 HB3 0.02 -0.05 -0.01 -0.04 1.79 1.71 1isfA1 LYS 186 HG2 0.04 -0.00 0.12 -0.04 1.46 1.57 1isfA1 LYS 186 HG3 0.04 0.12 0.11 -0.04 1.46 1.69 1isfA1 LYS 186 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 1isfA1 LYS 186 HD3 0.02 -0.09 0.02 -0.04 1.68 1.59 1isfA1 LYS 186 HE2 0.02 -0.10 0.05 -0.04 2.99 2.92 1isfA1 LYS 186 HE3 0.03 -0.00 0.12 -0.04 2.99 3.09 1isfA1 ILE 187 H 0.07 0.52 -0.28 -0.55 8.25 8.01 1isfA1 ILE 187 HA 0.06 0.05 1.02 -0.75 4.18 4.56 1isfA1 ILE 187 HB 0.27 0.04 0.01 -0.04 1.89 2.17 1isfA1 ILE 187 HG12 0.07 0.01 -0.20 -0.04 1.49 1.32 1isfA1 ILE 187 HG13 0.11 0.20 -0.35 -0.04 1.21 1.12 1isfA1 ILE 187 HG23 0.10 -0.00 -0.29 -0.04 0.93 0.69 1isfA1 ILE 187 HD13 0.11 -0.03 -0.27 -0.04 0.88 0.65 1isfA1 THR 188 H 0.04 0.18 0.10 -0.55 8.28 8.06 1isfA1 THR 188 HA 0.04 0.14 0.54 -0.75 4.39 4.36 1isfA1 THR 188 HB 0.03 0.00 -0.02 -0.04 4.32 4.29 1isfA1 THR 188 HG23 0.03 -0.00 0.01 -0.04 1.22 1.21 1isfA1 ARG 189 H 0.01 0.21 0.11 -0.55 8.46 8.23 1isfA1 ARG 189 HA 0.08 0.15 0.66 -0.75 4.34 4.48 1isfA1 ARG 189 HB2 0.00 0.04 -0.11 -0.04 1.90 1.79 1isfA1 ARG 189 HB3 0.03 0.07 -0.23 -0.04 1.80 1.62 1isfA1 ARG 189 HG2 -0.01 -0.10 -0.10 -0.04 1.67 1.42 1isfA1 ARG 189 HG3 -0.07 -0.01 -0.34 -0.04 1.67 1.21 1isfA1 ARG 189 HD2 -0.01 0.02 -0.20 -0.04 3.22 2.99 1isfA1 ARG 189 HD3 0.02 0.02 -0.14 -0.04 3.22 3.07 1isfA1 ILE 190 H -0.02 0.79 0.26 -0.55 8.25 8.73 1isfA1 ILE 190 HA -0.20 0.23 1.07 -0.75 4.18 4.52 1isfA1 ILE 190 HB -0.12 0.00 0.11 -0.04 1.89 1.85 1isfA1 ILE 190 HG12 -0.33 0.02 -0.13 -0.04 1.49 1.01 1isfA1 ILE 190 HG13 -0.27 -0.01 -0.21 -0.04 1.21 0.68 1isfA1 ILE 190 HG23 -0.20 -0.02 -0.21 -0.04 0.93 0.46 1isfA1 ILE 190 HD13 -1.03 -0.00 -0.11 -0.04 0.88 -0.30 1isfA1 GLU 191 H -0.32 0.82 0.30 -0.55 8.60 8.86 1isfA1 GLU 191 HA -0.29 0.16 0.93 -0.75 4.29 4.33 1isfA1 GLU 191 HB2 -0.15 0.00 -0.16 -0.04 2.09 1.75 1isfA1 GLU 191 HB3 -0.30 0.05 0.04 -0.04 1.99 1.74 1isfA1 GLU 191 HG2 -0.12 -0.03 -0.34 -0.04 2.34 1.80 1isfA1 GLU 191 HG3 -0.03 -0.04 -0.14 -0.04 2.34 2.09 1isfA1 ILE 192 H -0.33 0.57 0.31 -0.55 8.25 8.26 1isfA1 ILE 192 HA -0.35 0.23 1.04 -0.75 4.18 4.34 1isfA1 ILE 192 HB -0.14 -0.13 0.15 -0.04 1.89 1.72 1isfA1 ILE 192 HG12 -0.48 0.18 -0.02 -0.04 1.49 1.14 1isfA1 ILE 192 HG13 -0.06 -0.06 -0.08 -0.04 1.21 0.96 1isfA1 ILE 192 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 1isfA1 ILE 192 HD13 -0.10 0.02 -0.25 -0.04 0.88 0.51 1isfA1 TRP 193 H -0.13 0.86 0.43 -0.55 7.97 8.59 1isfA1 TRP 193 HA -0.08 0.26 1.06 -0.75 4.62 5.11 1isfA1 TRP 193 HB2 -0.10 -0.04 0.26 -0.04 3.23 3.31 1isfA1 TRP 193 HB3 -0.05 -0.11 0.06 -0.04 3.23 3.09 1isfA1 TRP 193 HD1 -0.26 0.08 -0.24 -0.04 7.22 6.76 1isfA1 TRP 193 HE1 -0.62 0.04 -0.15 -0.04 10.20 9.43 1isfA1 TRP 193 HE3 -0.15 -0.08 -0.09 -0.04 7.59 7.23 1isfA1 TRP 193 HZ2 -0.50 0.07 -0.09 -0.04 7.44 6.89 1isfA1 TRP 193 HZ3 -0.17 0.01 -0.14 -0.04 7.13 6.79 1isfA1 TRP 193 HH2 -1.22 0.12 -0.12 -0.04 7.19 5.93 1isfA1 VAL 194 H 0.10 0.63 0.23 -0.55 8.24 8.65 1isfA1 VAL 194 HA -0.00 0.19 0.89 -0.75 4.13 4.45 1isfA1 VAL 194 HB 0.02 -0.08 0.16 -0.04 2.12 2.18 1isfA1 VAL 194 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.65 1isfA1 VAL 194 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 1isfA1 MET 195 H -0.05 0.71 0.34 -0.55 8.47 8.92 1isfA1 MET 195 HA -0.15 0.04 0.82 -0.75 4.52 4.48 1isfA1 MET 195 HB2 -0.05 -0.00 0.07 -0.04 2.15 2.13 1isfA1 MET 195 HB3 -0.07 0.08 -0.01 -0.04 2.03 1.99 1isfA1 MET 195 HG2 0.04 0.10 -0.02 -0.04 2.63 2.72 1isfA1 MET 195 HG3 -0.04 0.03 -0.06 -0.04 2.56 2.45 1isfA1 MET 195 HE3 -0.12 0.06 -0.16 -0.04 2.10 1.84 1isfA1 HIS 196 H -0.04 0.24 0.18 -0.55 8.41 8.25 1isfA1 HIS 196 HA -0.00 0.04 0.85 -0.75 4.63 4.77 1isfA1 HIS 196 HB2 -0.02 -0.00 -0.03 -0.04 3.26 3.17 1isfA1 HIS 196 HB3 -0.02 0.22 -0.16 -0.04 3.20 3.20 1isfA1 HIS 196 HD2 0.02 0.18 -0.18 -0.04 6.97 6.94 1isfA1 HIS 196 HE1 0.03 -0.11 0.02 -0.04 7.75 7.64 1isfA1 GLU 197 H 0.06 0.12 0.01 -0.55 8.60 8.24 1isfA1 GLU 197 HA -0.03 0.03 0.38 -0.75 4.29 3.92 1isfA1 GLU 197 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 1isfA1 GLU 197 HB3 -0.04 0.08 0.05 -0.04 1.99 2.04 1isfA1 GLU 197 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 1isfA1 GLU 197 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 1isfA1 ILE 198 H -0.17 0.12 0.13 -0.55 8.25 7.77 1isfA1 ILE 198 HA -0.24 0.09 0.39 -0.75 4.18 3.66 1isfA1 ILE 198 HB -0.88 -0.01 0.10 -0.04 1.89 1.07 1isfA1 ILE 198 HG12 -0.12 -0.07 0.02 -0.04 1.49 1.28 1isfA1 ILE 198 HG13 -0.05 0.08 -0.16 -0.04 1.21 1.05 1isfA1 ILE 198 HG23 -0.75 0.01 -0.11 -0.04 0.93 0.05 1isfA1 ILE 198 HD13 -0.11 0.03 -0.10 -0.04 0.88 0.66 1isfA1 GLY 199 H -0.23 0.15 0.11 -0.55 8.43 7.91 1isfA1 GLY 199 HA2 0.02 -0.02 0.38 -0.51 4.01 3.88 1isfA1 GLY 199 HA3 -0.02 0.05 0.46 -0.51 4.01 3.99 1isfA1 GLY 200 H -0.11 0.49 -1.37 -0.55 8.43 6.89 1isfA1 GLY 200 HA2 -0.02 -0.00 0.21 -0.51 4.01 3.69 1isfA1 GLY 200 HA3 -0.02 -0.13 0.09 -0.51 4.01 3.44 1isfA1 PRO 201 HA -0.01 0.07 0.44 -0.51 4.44 4.43 1isfA1 PRO 201 HB2 0.02 0.01 -0.03 -0.04 2.28 2.25 1isfA1 PRO 201 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1isfA1 PRO 201 HG2 0.04 -0.04 0.20 -0.04 2.03 2.19 1isfA1 PRO 201 HG3 0.02 0.07 0.12 -0.04 2.03 2.20 1isfA1 PRO 201 HD2 0.01 0.00 0.18 -0.04 3.68 3.84 1isfA1 PRO 201 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 1isfA1 ASN 202 H -0.03 0.18 0.06 -0.55 8.53 8.19 1isfA1 ASN 202 HA -0.05 0.18 0.74 -0.75 4.76 4.87 1isfA1 ASN 202 HB2 -0.32 0.06 0.00 -0.04 2.88 2.59 1isfA1 ASN 202 HB3 -0.11 -0.00 0.15 -0.04 2.79 2.79 1isfA1 ASN 202 HD21 -0.10 -0.05 -0.08 -0.04 7.03 6.76 1isfA1 ASN 202 HD22 -0.14 0.03 -0.02 -0.04 7.74 7.57 1isfA1 VAL 203 H 0.09 0.40 -0.07 -0.55 8.24 8.11 1isfA1 VAL 203 HA 0.03 0.04 0.39 -0.75 4.13 3.84 1isfA1 VAL 203 HB 0.07 0.04 -0.17 -0.04 2.12 2.03 1isfA1 VAL 203 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 1isfA1 VAL 203 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.72 1isfA1 GLU 204 H 0.15 0.49 0.00 -0.55 8.60 8.70 1isfA1 GLU 204 HA 0.08 0.15 0.62 -0.75 4.29 4.39 1isfA1 GLU 204 HB2 0.09 -0.09 -0.02 -0.04 2.09 2.03 1isfA1 GLU 204 HB3 0.09 0.01 -0.10 -0.04 1.99 1.94 1isfA1 GLU 204 HG2 0.06 0.09 -0.04 -0.04 2.34 2.41 1isfA1 GLU 204 HG3 0.06 0.11 -0.35 -0.04 2.34 2.12 1isfA1 SER 205 H 0.10 0.21 0.08 -0.55 8.46 8.30 1isfA1 SER 205 HA 0.24 0.16 0.82 -0.75 4.49 4.95 1isfA1 SER 205 HB2 0.07 0.05 -0.02 -0.04 3.95 4.02 1isfA1 SER 205 HB3 0.12 -0.01 0.07 -0.04 3.93 4.07 1isfA1 CYS 206 H 0.11 0.11 0.05 -0.55 8.50 8.23 1isfA1 CYS 206 HA 0.09 -0.05 0.28 -0.75 4.58 4.14 1isfA1 CYS 206 HB2 0.08 0.03 0.03 -0.04 2.97 3.07 1isfA1 CYS 206 HB3 0.09 0.09 -0.10 -0.04 2.97 3.01 1isfA1 GLY 207 H 0.09 0.06 0.06 -0.55 8.43 8.09 1isfA1 GLY 207 HA2 0.05 0.01 0.18 -0.51 4.01 3.74 1isfA1 GLY 207 HA3 0.05 0.13 0.37 -0.51 4.01 4.05 1isfA1 GLU 208 H 0.06 0.34 -0.14 -0.55 8.60 8.32 1isfA1 GLU 208 HA 0.03 0.23 0.95 -0.75 4.29 4.76 1isfA1 GLU 208 HB2 0.06 -0.14 0.08 -0.04 2.09 2.05 1isfA1 GLU 208 HB3 0.04 0.01 0.09 -0.04 1.99 2.09 1isfA1 GLU 208 HG2 0.04 0.06 -0.13 -0.04 2.34 2.26 1isfA1 GLU 208 HG3 0.05 0.20 -0.34 -0.04 2.34 2.21 1isfA1 GLY 209 H 0.03 0.21 0.14 -0.55 8.43 8.27 1isfA1 GLY 209 HA2 0.03 0.13 0.36 -0.51 4.01 4.01 1isfA1 GLY 209 HA3 0.05 0.05 0.39 -0.51 4.01 3.98 1isfA1 SER 210 H 0.07 0.19 0.21 -0.55 8.46 8.38 1isfA1 SER 210 HA 0.10 0.07 0.38 -0.75 4.49 4.29 1isfA1 SER 210 HB2 0.23 0.14 0.16 -0.04 3.95 4.45 1isfA1 SER 210 HB3 0.09 0.13 0.19 -0.04 3.93 4.31 1isfA1 MET 211 H 0.08 0.46 -0.28 -0.55 8.47 8.18 1isfA1 MET 211 HA 0.04 0.02 0.35 -0.75 4.52 4.17 1isfA1 MET 211 HB2 0.06 0.23 0.03 -0.04 2.15 2.44 1isfA1 MET 211 HB3 0.08 -0.17 0.01 -0.04 2.03 1.90 1isfA1 MET 211 HG2 0.09 -0.03 -0.10 -0.04 2.63 2.54 1isfA1 MET 211 HG3 0.08 0.00 -0.29 -0.04 2.56 2.31 1isfA1 MET 211 HE3 0.10 -0.01 -0.09 -0.04 2.10 2.05 1isfA1 LYS 212 H 0.03 0.70 -0.49 -0.55 8.42 8.10 1isfA1 LYS 212 HA -0.03 0.07 0.43 -0.75 4.32 4.03 1isfA1 LYS 212 HB2 0.01 0.14 -0.01 -0.04 1.87 1.97 1isfA1 LYS 212 HB3 -0.01 0.00 -0.09 -0.04 1.79 1.64 1isfA1 LYS 212 HG2 0.00 0.00 -0.08 -0.04 1.46 1.35 1isfA1 LYS 212 HG3 0.02 -0.07 -0.42 -0.04 1.46 0.94 1isfA1 LYS 212 HD2 0.01 0.08 0.04 -0.04 1.69 1.78 1isfA1 LYS 212 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1isfA1 LYS 212 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1isfA1 LYS 212 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 1isfA1 VAL 213 H 0.02 0.19 -0.20 -0.55 8.24 7.70 1isfA1 VAL 213 HA -0.02 0.08 0.36 -0.75 4.13 3.80 1isfA1 VAL 213 HB 0.14 0.12 0.16 -0.04 2.12 2.50 1isfA1 VAL 213 HG13 0.11 0.00 -0.10 -0.04 0.97 0.94 1isfA1 VAL 213 HG23 0.04 0.01 -0.01 -0.04 0.95 0.95 1isfA1 LEU 214 H -0.13 0.48 -0.11 -0.55 8.37 8.06 1isfA1 LEU 214 HA -0.54 0.07 0.36 -0.75 4.35 3.48 1isfA1 LEU 214 HB2 -1.42 -0.03 -0.02 -0.04 1.64 0.13 1isfA1 LEU 214 HB3 -0.28 -0.01 0.05 -0.04 1.64 1.36 1isfA1 LEU 214 HG -0.08 0.05 -0.36 -0.04 1.64 1.21 1isfA1 LEU 214 HD13 -0.41 -0.00 -0.09 -0.04 0.93 0.39 1isfA1 LEU 214 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 1isfA1 GLU 215 H -0.19 0.46 -0.25 -0.55 8.60 8.07 1isfA1 GLU 215 HA -0.91 0.00 0.29 -0.75 4.29 2.92 1isfA1 GLU 215 HB2 -0.39 -0.07 0.08 -0.04 2.09 1.67 1isfA1 GLU 215 HB3 -0.22 0.10 0.18 -0.04 1.99 2.00 1isfA1 GLU 215 HG2 -0.30 0.05 -0.30 -0.04 2.34 1.75 1isfA1 GLU 215 HG3 -0.90 -0.03 -0.06 -0.04 2.34 1.31 1isfA1 LYS 216 H -0.17 0.59 -0.28 -0.55 8.42 8.01 1isfA1 LYS 216 HA -0.13 0.02 0.39 -0.75 4.32 3.84 1isfA1 LYS 216 HB2 -0.08 0.02 0.08 -0.04 1.87 1.86 1isfA1 LYS 216 HB3 -0.07 0.07 0.13 -0.04 1.79 1.88 1isfA1 LYS 216 HG2 -0.05 0.01 -0.21 -0.04 1.46 1.17 1isfA1 LYS 216 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 1isfA1 LYS 216 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 1isfA1 LYS 216 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1isfA1 LYS 216 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1isfA1 LYS 216 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1isfA1 ARG 217 H -0.12 0.52 -0.12 -0.55 8.46 8.18 1isfA1 ARG 217 HA -0.05 0.01 0.39 -0.75 4.34 3.93 1isfA1 ARG 217 HB2 -0.09 0.12 0.18 -0.04 1.90 2.06 1isfA1 ARG 217 HB3 -0.10 0.01 -0.02 -0.04 1.80 1.65 1isfA1 ARG 217 HG2 -0.03 -0.02 0.05 -0.04 1.67 1.62 1isfA1 ARG 217 HG3 -0.02 -0.03 0.00 -0.04 1.67 1.58 1isfA1 ARG 217 HD2 -0.05 0.02 -0.11 -0.04 3.22 3.04 1isfA1 ARG 217 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 1isfA1 LEU 218 H -0.15 0.59 -0.11 -0.55 8.37 8.16 1isfA1 LEU 218 HA 0.11 0.04 0.33 -0.75 4.35 4.08 1isfA1 LEU 218 HB2 -0.14 0.06 0.04 -0.04 1.64 1.57 1isfA1 LEU 218 HB3 0.09 -0.01 -0.08 -0.04 1.64 1.60 1isfA1 LEU 218 HG -0.13 0.11 -0.04 -0.04 1.64 1.54 1isfA1 LEU 218 HD13 0.13 -0.03 -0.14 -0.04 0.93 0.85 1isfA1 LEU 218 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.51 1isfA1 LYS 219 H -0.13 0.53 -0.21 -0.55 8.42 8.05 1isfA1 LYS 219 HA 0.02 0.14 0.54 -0.75 4.32 4.26 1isfA1 LYS 219 HB2 -0.11 0.06 0.15 -0.04 1.87 1.93 1isfA1 LYS 219 HB3 -0.05 -0.05 0.02 -0.04 1.79 1.67 1isfA1 LYS 219 HG2 -0.01 0.06 0.04 -0.04 1.46 1.50 1isfA1 LYS 219 HG3 -0.27 0.06 0.03 -0.04 1.46 1.24 1isfA1 LYS 219 HD2 -0.12 -0.03 -0.06 -0.04 1.69 1.43 1isfA1 LYS 219 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 1isfA1 LYS 219 HE2 0.06 0.01 0.01 -0.04 2.99 3.04 1isfA1 LYS 219 HE3 -0.15 -0.05 -0.05 -0.04 2.99 2.69 1isfA1 ASP 220 H -0.04 0.65 -0.05 -0.55 8.40 8.40 1isfA1 ASP 220 HA -0.04 -0.00 0.44 -0.75 4.63 4.28 1isfA1 ASP 220 HB2 -0.03 0.09 0.17 -0.04 2.71 2.90 1isfA1 ASP 220 HB3 -0.03 -0.06 0.02 -0.04 2.70 2.59 1isfA1 MET 221 H 0.01 0.51 -0.21 -0.55 8.47 8.23 1isfA1 MET 221 HA -0.07 0.01 0.41 -0.75 4.52 4.12 1isfA1 MET 221 HB2 0.20 0.07 0.04 -0.04 2.15 2.41 1isfA1 MET 221 HB3 -0.03 -0.04 0.09 -0.04 2.03 2.01 1isfA1 MET 221 HG2 -0.00 -0.06 -0.01 -0.04 2.63 2.52 1isfA1 MET 221 HG3 0.01 0.16 0.07 -0.04 2.56 2.76 1isfA1 MET 221 HE3 0.03 0.01 -0.10 -0.04 2.10 1.99 1isfA1 GLY 222 H -0.05 0.27 -0.94 -0.55 8.43 7.17 1isfA1 GLY 222 HA2 -0.07 0.04 0.26 -0.51 4.01 3.73 1isfA1 GLY 222 HA3 -0.16 0.02 0.50 -0.51 4.01 3.86 1isfA1 PHE 223 H 0.11 0.44 0.08 -0.55 8.34 8.42 1isfA1 PHE 223 HA -0.01 0.22 0.80 -0.75 4.62 4.88 1isfA1 PHE 223 HB2 0.01 0.03 -0.07 -0.04 3.15 3.08 1isfA1 PHE 223 HB3 0.02 0.02 -0.10 -0.04 3.06 2.96 1isfA1 PHE 223 HD2 -0.03 0.05 -0.06 -0.04 7.28 7.19 1isfA1 PHE 223 HE2 -0.05 -0.00 -0.12 -0.04 7.38 7.17 1isfA1 PHE 223 HZ -0.05 0.02 -0.13 -0.04 7.32 7.11 1isfA1 GLN 224 H 0.19 0.24 0.20 -0.55 8.47 8.56 1isfA1 GLN 224 HA 0.10 0.07 0.63 -0.75 4.36 4.40 1isfA1 GLN 224 HB2 0.06 0.12 0.19 -0.04 2.15 2.48 1isfA1 GLN 224 HB3 0.07 -0.09 0.23 -0.04 2.02 2.19 1isfA1 GLN 224 HG2 0.05 0.00 -0.07 -0.04 2.40 2.34 1isfA1 GLN 224 HG3 0.05 -0.00 0.08 -0.04 2.39 2.48 1isfA1 GLN 224 HE21 0.03 -0.03 -0.06 -0.04 6.97 6.87 1isfA1 GLN 224 HE22 0.03 -0.00 -0.09 -0.04 7.69 7.58 1isfA1 TYR 225 H 0.17 0.18 0.19 -0.55 8.29 8.28 1isfA1 TYR 225 HA -0.02 0.34 1.01 -0.75 4.56 5.14 1isfA1 TYR 225 HB2 0.01 0.07 -0.25 -0.04 3.06 2.85 1isfA1 TYR 225 HB3 0.01 -0.02 0.03 -0.04 2.98 2.96 1isfA1 TYR 225 HD2 -0.04 0.02 -0.20 -0.04 7.15 6.89 1isfA1 TYR 225 HE2 -0.05 -0.07 -0.17 -0.04 6.85 6.53 1isfA1 SER 226 H -0.73 0.49 0.36 -0.55 8.46 8.02 1isfA1 SER 226 HA -0.10 0.10 0.60 -0.75 4.49 4.33 1isfA1 SER 226 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.95 1isfA1 SER 226 HB3 -0.06 0.09 -0.21 -0.04 3.93 3.71 1isfA1 CYS 227 H -0.06 0.31 0.19 -0.55 8.50 8.39 1isfA1 CYS 227 HA -0.14 0.18 0.98 -0.75 4.58 4.84 1isfA1 CYS 227 HB2 -0.06 0.04 -0.18 -0.04 2.97 2.73 1isfA1 CYS 227 HB3 0.06 0.01 0.04 -0.04 2.97 3.04 1isfA1 ILE 228 H 0.08 0.72 0.35 -0.55 8.25 8.85 1isfA1 ILE 228 HA 0.08 0.19 1.00 -0.75 4.18 4.70 1isfA1 ILE 228 HB 0.23 -0.04 0.11 -0.04 1.89 2.16 1isfA1 ILE 228 HG12 0.09 0.08 -0.09 -0.04 1.49 1.53 1isfA1 ILE 228 HG13 0.09 -0.09 -0.40 -0.04 1.21 0.77 1isfA1 ILE 228 HG23 0.14 0.02 -0.15 -0.04 0.93 0.90 1isfA1 ILE 228 HD13 0.15 0.01 -0.08 -0.04 0.88 0.92 1isfA1 ASN 229 H 0.08 0.22 0.15 -0.55 8.53 8.44 1isfA1 ASN 229 HA 0.08 0.10 0.80 -0.75 4.76 4.98 1isfA1 ASN 229 HB2 0.09 0.05 0.16 -0.04 2.88 3.13 1isfA1 ASN 229 HB3 0.17 0.09 0.05 -0.04 2.79 3.05 1isfA1 ASN 229 HD21 0.09 0.03 0.04 -0.04 7.03 7.14 1isfA1 ASN 229 HD22 0.08 0.09 0.05 -0.04 7.74 7.92 1isfA1 ASP 230 H 0.01 0.62 0.21 -0.55 8.40 8.68 1isfA1 ASP 230 HA -0.03 -0.06 0.29 -0.75 4.63 4.07 1isfA1 ASP 230 HB2 0.04 0.13 -0.16 -0.04 2.71 2.68 1isfA1 ASP 230 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 1isfA1 TYR 231 H 0.03 0.03 -0.25 -0.55 8.29 7.54 1isfA1 TYR 231 HA -0.20 0.06 0.30 -0.75 4.56 3.96 1isfA1 TYR 231 HB2 -0.53 0.05 0.02 -0.04 3.06 2.56 1isfA1 TYR 231 HB3 -0.78 -0.08 0.05 -0.04 2.98 2.14 1isfA1 TYR 231 HD2 -1.11 -0.03 -0.03 -0.04 7.15 5.94 1isfA1 TYR 231 HE2 -0.42 0.06 -0.05 -0.04 6.85 6.39 1isfA1 ARG 232 H -0.26 0.14 0.20 -0.55 8.46 7.98 1isfA1 ARG 232 HA -0.22 0.10 0.37 -0.75 4.34 3.84 1isfA1 ARG 232 HB2 -0.17 0.03 0.19 -0.04 1.90 1.91 1isfA1 ARG 232 HB3 -0.31 0.03 0.13 -0.04 1.80 1.60 1isfA1 ARG 232 HG2 -0.11 0.02 0.01 -0.04 1.67 1.56 1isfA1 ARG 232 HG3 -0.16 -0.01 -0.15 -0.04 1.67 1.32 1isfA1 ARG 232 HD2 -0.12 -0.09 0.05 -0.04 3.22 3.03 1isfA1 ARG 232 HD3 -0.10 0.05 0.08 -0.04 3.22 3.20 1isfA1 PRO 233 HA -0.21 0.09 0.41 -0.51 4.44 4.23 1isfA1 PRO 233 HB2 -0.45 0.00 -0.01 -0.04 2.28 1.78 1isfA1 PRO 233 HB3 -0.01 0.11 0.04 -0.04 2.02 2.12 1isfA1 PRO 233 HG2 -0.55 0.09 0.01 -0.04 2.03 1.54 1isfA1 PRO 233 HG3 -0.30 0.07 0.04 -0.04 2.03 1.81 1isfA1 PRO 233 HD2 -2.38 0.03 -0.16 -0.04 3.68 1.13 1isfA1 PRO 233 HD3 -0.77 0.09 0.10 -0.04 3.65 3.02 1isfA1 VAL 234 H -0.78 0.20 -0.28 -0.55 8.24 6.83 1isfA1 VAL 234 HA -0.55 0.09 0.43 -0.75 4.13 3.35 1isfA1 VAL 234 HB -0.45 0.10 -0.01 -0.04 2.12 1.71 1isfA1 VAL 234 HG13 -0.26 -0.01 -0.11 -0.04 0.97 0.54 1isfA1 VAL 234 HG23 -1.38 0.00 -0.05 -0.04 0.95 -0.53 1isfA1 LYS 235 H -0.30 0.47 -0.20 -0.55 8.42 7.83 1isfA1 LYS 235 HA -0.12 -0.04 0.37 -0.75 4.32 3.77 1isfA1 LYS 235 HB2 -0.12 0.01 -0.09 -0.04 1.87 1.63 1isfA1 LYS 235 HB3 -0.15 0.14 0.11 -0.04 1.79 1.85 1isfA1 LYS 235 HG2 -0.06 0.05 -0.03 -0.04 1.46 1.37 1isfA1 LYS 235 HG3 -0.07 0.03 -0.24 -0.04 1.46 1.15 1isfA1 LYS 235 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.55 1isfA1 LYS 235 HD3 -0.07 -0.10 0.06 -0.04 1.68 1.54 1isfA1 LYS 235 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.82 1isfA1 LYS 235 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 1isfA1 LEU 236 H -0.16 0.65 -0.15 -0.55 8.37 8.17 1isfA1 LEU 236 HA -0.05 0.04 0.36 -0.75 4.35 3.95 1isfA1 LEU 236 HB2 -0.08 0.18 0.13 -0.04 1.64 1.82 1isfA1 LEU 236 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.53 1isfA1 LEU 236 HG -0.11 0.08 0.00 -0.04 1.64 1.57 1isfA1 LEU 236 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 1isfA1 LEU 236 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.79 1isfA1 LEU 237 H -0.09 0.31 -0.32 -0.55 8.37 7.72 1isfA1 LEU 237 HA -0.00 0.05 0.43 -0.75 4.35 4.08 1isfA1 LEU 237 HB2 0.06 0.07 0.10 -0.04 1.64 1.82 1isfA1 LEU 237 HB3 -0.05 0.07 0.15 -0.04 1.64 1.78 1isfA1 LEU 237 HG 0.02 -0.06 -0.19 -0.04 1.64 1.37 1isfA1 LEU 237 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 1isfA1 LEU 237 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.85 1isfA1 GLN 238 H -0.07 0.59 -0.06 -0.55 8.47 8.39 1isfA1 GLN 238 HA 0.00 -0.04 0.38 -0.75 4.36 3.96 1isfA1 GLN 238 HB2 -0.04 0.21 0.19 -0.04 2.15 2.46 1isfA1 GLN 238 HB3 0.00 -0.11 -0.00 -0.04 2.02 1.86 1isfA1 GLN 238 HG2 -0.03 -0.10 0.01 -0.04 2.40 2.24 1isfA1 GLN 238 HG3 -0.08 0.17 0.02 -0.04 2.39 2.46 1isfA1 GLN 238 HE21 -0.03 0.10 -0.30 -0.04 6.97 6.69 1isfA1 GLN 238 HE22 -0.03 -0.08 -0.14 -0.04 7.69 7.40 1isfA1 CYS 239 H -0.02 0.66 -0.27 -0.55 8.50 8.33 1isfA1 CYS 239 HA 0.07 -0.07 0.27 -0.75 4.58 4.10 1isfA1 CYS 239 HB2 -0.02 0.14 0.12 -0.04 2.97 3.17 1isfA1 CYS 239 HB3 0.01 -0.00 -0.05 -0.04 2.97 2.88 1isfA1 VAL 240 H -0.01 0.45 -0.50 -0.55 8.24 7.64 1isfA1 VAL 240 HA -0.02 0.01 0.37 -0.75 4.13 3.74 1isfA1 VAL 240 HB -0.02 0.15 0.11 -0.04 2.12 2.32 1isfA1 VAL 240 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.83 1isfA1 VAL 240 HG23 -0.01 0.03 0.10 -0.04 0.95 1.03 1isfA1 ASP 241 H -0.06 0.44 -0.38 -0.55 8.40 7.85 1isfA1 ASP 241 HA -0.16 0.15 0.79 -0.75 4.63 4.66 1isfA1 ASP 241 HB2 -0.22 0.12 0.09 -0.04 2.71 2.65 1isfA1 ASP 241 HB3 -0.39 -0.06 0.18 -0.04 2.70 2.38 1isfA1 HIS 242 H -0.03 0.73 -0.39 -0.55 8.41 8.17 1isfA1 HIS 242 HA 0.03 0.09 0.61 -0.75 4.63 4.60 1isfA1 HIS 242 HB2 -0.04 0.03 0.03 -0.04 3.26 3.25 1isfA1 HIS 242 HB3 0.02 -0.10 0.12 -0.04 3.20 3.20 1isfA1 HIS 242 HD2 -0.05 0.15 -0.15 -0.04 6.97 6.87 1isfA1 HIS 242 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 1isfA1 SER 243 H -0.01 0.20 -0.09 -0.55 8.46 8.02 1isfA1 SER 243 HA 0.03 0.16 0.36 -0.75 4.49 4.28 1isfA1 SER 243 HB2 0.01 -0.01 0.02 -0.04 3.95 3.92 1isfA1 SER 243 HB3 -0.00 0.10 0.12 -0.04 3.93 4.11 1isfA1 THR 244 H 0.06 0.04 -0.41 -0.55 8.28 7.41 1isfA1 THR 244 HA 0.03 0.24 0.76 -0.75 4.39 4.67 1isfA1 THR 244 HB 0.01 0.00 0.14 -0.04 4.32 4.44 1isfA1 THR 244 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 1isfA1 HIS 245 H 0.15 0.52 -0.35 -0.55 8.41 8.18 1isfA1 HIS 245 HA 0.02 0.23 0.91 -0.75 4.63 5.03 1isfA1 HIS 245 HB2 0.07 0.00 -0.02 -0.04 3.26 3.27 1isfA1 HIS 245 HB3 0.04 0.07 0.12 -0.04 3.20 3.38 1isfA1 HIS 245 HD2 -0.03 0.04 -0.05 -0.04 6.97 6.89 1isfA1 HIS 245 HE1 -0.03 0.04 0.00 -0.04 7.75 7.72 1isfA1 PRO 246 HA 0.01 0.09 0.37 -0.51 4.44 4.40 1isfA1 PRO 246 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 1isfA1 PRO 246 HB3 -0.07 0.05 0.12 -0.04 2.02 2.08 1isfA1 PRO 246 HG2 -0.36 -0.02 0.07 -0.04 2.03 1.67 1isfA1 PRO 246 HG3 -0.25 0.07 0.08 -0.04 2.03 1.89 1isfA1 PRO 246 HD2 -0.93 0.09 0.26 -0.04 3.68 3.05 1isfA1 PRO 246 HD3 -0.23 0.19 0.17 -0.04 3.65 3.74 1isfA1 ASP 247 H 0.74 0.03 -0.43 -0.55 8.40 8.20 1isfA1 ASP 247 HA 0.07 0.11 0.50 -0.75 4.63 4.56 1isfA1 ASP 247 HB2 -0.08 -0.02 -0.02 -0.04 2.71 2.55 1isfA1 ASP 247 HB3 -0.02 0.03 0.05 -0.04 2.70 2.72 1isfA1 CYS 248 H 0.14 0.65 -0.12 -0.55 8.50 8.63 1isfA1 CYS 248 HA 0.02 0.14 0.79 -0.75 4.58 4.78 1isfA1 CYS 248 HB2 0.09 0.10 0.10 -0.04 2.97 3.23 1isfA1 CYS 248 HB3 0.04 -0.03 0.08 -0.04 2.97 3.02 1isfA1 ALA 249 H 0.05 0.13 -0.23 -0.55 8.40 7.80 1isfA1 ALA 249 HA 0.02 0.04 0.44 -0.75 4.34 4.09 1isfA1 ALA 249 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1isfA1 LEU 250 H 0.00 0.10 0.19 -0.55 8.37 8.11 1isfA1 LEU 250 HA -0.00 0.17 0.77 -0.75 4.35 4.53 1isfA1 LEU 250 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.66 1isfA1 LEU 250 HB3 -0.01 -0.10 0.05 -0.04 1.64 1.55 1isfA1 LEU 250 HG -0.00 0.12 0.02 -0.04 1.64 1.74 1isfA1 LEU 250 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1isfA1 LEU 250 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1isfA1 LYS 251 H -0.00 0.13 0.05 -0.55 8.42 8.03 1isfA1 LYS 251 HA -0.00 0.15 0.31 -0.75 4.32 4.02 1isfA1 LYS 251 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.92 1isfA1 LYS 251 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 1isfA1 LYS 251 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.42 1isfA1 LYS 251 HG3 -0.00 0.03 0.00 -0.04 1.46 1.45 1isfA1 LYS 251 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1isfA1 LYS 251 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1isfA1 LYS 251 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1isfA1 LYS 251 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97