============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 15 1.040 30.415 38.260 40.987 -99.200 -91.000 TRP6 15 1.020 31.261 38.999 38.902 -99.200 -91.000 PHE 17 1.000 25.622 37.621 36.600 -99.200 -91.000 HIS 44 0.900 35.135 30.455 32.599 -99.200 -91.000 PHE 53 1.000 22.281 34.106 35.737 -99.200 -91.000 PHE 60 1.000 14.874 34.382 35.393 -99.200 -91.000 PHE 64 1.000 14.183 38.797 19.645 -99.200 -91.000 PHE 66 1.000 9.332 38.392 19.776 -99.200 -91.000 TYR 69 0.840 8.114 41.975 14.762 -99.200 -91.000 HIS 103 0.900 9.322 37.882 40.317 -99.200 -91.000 PHE 107 1.000 4.854 34.834 28.306 -99.200 -91.000 PHE 114 1.000 13.415 28.973 36.584 -99.200 -91.000 TRP 119 1.040 21.290 23.395 42.940 -99.200 -91.000 TRP6 119 1.020 21.851 23.628 45.219 -99.200 -91.000 TYR 121 0.840 15.106 26.490 45.117 -99.200 -91.000 PHE 128 1.000 8.391 28.594 34.998 -99.200 -91.000 PHE 135 1.000 8.677 32.923 17.117 -99.200 -91.000 PHE 144 1.000 11.015 22.009 29.182 -99.200 -91.000 PHE 163 1.000 6.703 24.693 31.933 -99.200 -91.000 PHE 173 1.000 11.889 24.499 33.719 -99.200 -91.000 TRP 183 1.040 12.669 33.207 46.040 -99.200 -91.000 TRP6 183 1.020 12.346 34.614 44.157 -99.200 -91.000 HIS 206 0.900 29.523 23.014 38.313 -99.200 -91.000 HIS 213 0.900 22.404 18.744 24.441 -99.200 -91.000 PHE 230 1.000 13.139 34.040 13.112 -99.200 -91.000 TYR 237 0.840 3.846 33.810 19.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3isaA1 SER 5 HA 0.00 -0.02 0.17 -0.75 4.49 3.89 3isaA1 SER 5 HB2 -0.00 -0.11 0.12 -0.04 3.95 3.93 3isaA1 SER 5 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 3isaA1 ALA 6 H -0.00 -0.02 0.13 -0.55 8.40 7.96 3isaA1 ALA 6 HA -0.00 0.28 0.64 -0.75 4.34 4.51 3isaA1 ALA 6 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 3isaA1 SER 7 H -0.00 -0.08 0.03 -0.55 8.46 7.87 3isaA1 SER 7 HA -0.00 0.00 0.59 -0.75 4.49 4.32 3isaA1 SER 7 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 3isaA1 SER 7 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 3isaA1 LEU 8 H 0.00 0.18 -0.02 -0.55 8.37 7.99 3isaA1 LEU 8 HA 0.00 0.25 0.74 -0.75 4.35 4.59 3isaA1 LEU 8 HB2 -0.01 0.09 -0.09 -0.04 1.64 1.59 3isaA1 LEU 8 HB3 -0.00 -0.04 0.15 -0.04 1.64 1.71 3isaA1 LEU 8 HG -0.01 -0.03 -0.31 -0.04 1.64 1.25 3isaA1 LEU 8 HD13 -0.02 0.01 0.07 -0.04 0.93 0.94 3isaA1 LEU 8 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 3isaA1 PRO 9 HA 0.01 0.23 0.48 -0.51 4.44 4.66 3isaA1 PRO 9 HB2 0.01 -0.04 -0.06 -0.04 2.28 2.15 3isaA1 PRO 9 HB3 0.00 -0.03 0.03 -0.04 2.02 1.97 3isaA1 PRO 9 HG2 0.02 0.09 -0.08 -0.04 2.03 2.02 3isaA1 PRO 9 HG3 0.01 -0.02 -0.11 -0.04 2.03 1.86 3isaA1 PRO 9 HD2 0.01 0.30 -0.05 -0.04 3.68 3.90 3isaA1 PRO 9 HD3 0.00 -0.01 -0.28 -0.04 3.65 3.32 3isaA1 LEU 10 H 0.02 0.19 -0.29 -0.55 8.37 7.75 3isaA1 LEU 10 HA 0.05 0.23 0.81 -0.75 4.35 4.68 3isaA1 LEU 10 HB2 0.08 -0.05 -0.13 -0.04 1.64 1.50 3isaA1 LEU 10 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.64 3isaA1 LEU 10 HG 0.12 0.05 -0.51 -0.04 1.64 1.26 3isaA1 LEU 10 HD13 0.22 0.03 -0.22 -0.04 0.93 0.92 3isaA1 LEU 10 HD23 0.28 -0.01 -0.29 -0.04 0.89 0.83 3isaA1 ALA 11 H 0.03 0.59 0.19 -0.55 8.40 8.66 3isaA1 ALA 11 HA -0.04 0.14 0.85 -0.75 4.34 4.53 3isaA1 ALA 11 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 3isaA1 ILE 12 H -0.14 0.22 0.13 -0.55 8.25 7.92 3isaA1 ILE 12 HA -0.32 0.38 1.11 -0.75 4.18 4.60 3isaA1 ILE 12 HB -0.36 -0.02 0.07 -0.04 1.89 1.54 3isaA1 ILE 12 HG12 -0.28 0.03 -0.17 -0.04 1.49 1.02 3isaA1 ILE 12 HG13 -0.09 -0.08 -0.47 -0.04 1.21 0.53 3isaA1 ILE 12 HG23 -0.86 -0.00 -0.24 -0.04 0.93 -0.21 3isaA1 ILE 12 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 3isaA1 GLU 13 H -0.25 0.65 0.28 -0.55 8.60 8.73 3isaA1 GLU 13 HA -0.23 0.13 0.91 -0.75 4.29 4.36 3isaA1 GLU 13 HB2 -0.10 -0.02 0.04 -0.04 2.09 1.97 3isaA1 GLU 13 HB3 -0.11 -0.06 0.16 -0.04 1.99 1.93 3isaA1 GLU 13 HG2 -0.11 0.09 -0.31 -0.04 2.34 1.98 3isaA1 GLU 13 HG3 -0.08 0.01 -0.00 -0.04 2.34 2.22 3isaA1 ARG 14 H -0.30 0.19 0.14 -0.55 8.46 7.94 3isaA1 ARG 14 HA -0.53 0.20 1.06 -0.75 4.34 4.32 3isaA1 ARG 14 HB2 -0.39 -0.03 0.10 -0.04 1.90 1.53 3isaA1 ARG 14 HB3 -0.41 0.08 -0.04 -0.04 1.80 1.39 3isaA1 ARG 14 HG2 -2.96 0.04 -0.15 -0.04 1.67 -1.44 3isaA1 ARG 14 HG3 -0.99 -0.05 -0.31 -0.04 1.67 0.28 3isaA1 ARG 14 HD2 -0.52 -0.02 -0.04 -0.04 3.22 2.61 3isaA1 ARG 14 HD3 -0.62 0.04 -0.07 -0.04 3.22 2.54 3isaA1 ARG 15 H 0.19 0.60 0.32 -0.55 8.46 9.01 3isaA1 ARG 15 HA 0.03 0.14 0.72 -0.75 4.34 4.48 3isaA1 ARG 15 HB2 0.07 0.11 0.11 -0.04 1.90 2.15 3isaA1 ARG 15 HB3 0.04 -0.06 0.12 -0.04 1.80 1.86 3isaA1 ARG 15 HG2 -0.02 -0.06 -0.43 -0.04 1.67 1.13 3isaA1 ARG 15 HG3 0.01 -0.04 -0.08 -0.04 1.67 1.52 3isaA1 ARG 15 HD2 0.00 -0.03 0.06 -0.04 3.22 3.21 3isaA1 ARG 15 HD3 -0.01 0.18 0.19 -0.04 3.22 3.54 3isaA1 PRO 16 HA 0.08 0.13 0.44 -0.51 4.44 4.58 3isaA1 PRO 16 HB2 0.03 0.01 0.08 -0.04 2.28 2.35 3isaA1 PRO 16 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 3isaA1 PRO 16 HG2 0.02 0.03 0.09 -0.04 2.03 2.14 3isaA1 PRO 16 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 3isaA1 PRO 16 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 3isaA1 PRO 16 HD3 0.03 0.13 0.22 -0.04 3.65 3.99 3isaA1 ALA 17 H 0.04 0.02 -0.16 -0.55 8.40 7.76 3isaA1 ALA 17 HA -0.01 0.23 0.66 -0.75 4.34 4.47 3isaA1 ALA 17 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 3isaA1 ALA 18 H 0.10 0.15 -0.24 -0.55 8.40 7.87 3isaA1 ALA 18 HA 0.05 0.37 0.95 -0.75 4.34 4.95 3isaA1 ALA 18 HB3 0.05 -0.01 -0.24 -0.04 1.41 1.16 3isaA1 TRP 19 H 0.18 0.63 0.37 -0.55 7.97 8.61 3isaA1 TRP 19 HA -0.16 0.31 1.08 -0.75 4.62 5.09 3isaA1 TRP 19 HB2 -0.09 0.01 0.16 -0.04 3.23 3.27 3isaA1 TRP 19 HB3 -0.56 -0.03 -0.05 -0.04 3.23 2.54 3isaA1 TRP 19 HD1 -0.08 0.08 -0.33 -0.04 7.22 6.85 3isaA1 TRP 19 HE1 -0.05 0.05 -0.09 -0.04 10.20 10.07 3isaA1 TRP 19 HE3 -0.23 -0.02 -0.08 -0.04 7.59 7.21 3isaA1 TRP 19 HZ2 -0.02 0.02 -0.10 -0.04 7.44 7.30 3isaA1 TRP 19 HZ3 0.06 0.06 0.01 -0.04 7.13 7.22 3isaA1 TRP 19 HH2 0.01 -0.02 -0.18 -0.04 7.19 6.96 3isaA1 THR 20 H -0.13 0.59 0.27 -0.55 8.28 8.46 3isaA1 THR 20 HA -0.00 0.20 1.01 -0.75 4.39 4.85 3isaA1 THR 20 HB -0.05 -0.09 0.11 -0.04 4.32 4.25 3isaA1 THR 20 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.96 3isaA1 PHE 21 H 0.06 0.93 0.35 -0.55 8.34 9.13 3isaA1 PHE 21 HA -0.05 0.19 0.83 -0.75 4.62 4.84 3isaA1 PHE 21 HB2 -0.51 0.05 0.29 -0.04 3.15 2.94 3isaA1 PHE 21 HB3 0.00 -0.07 0.01 -0.04 3.06 2.96 3isaA1 PHE 21 HD2 -0.28 0.08 -0.05 -0.04 7.28 6.98 3isaA1 PHE 21 HE2 0.10 -0.05 -0.10 -0.04 7.38 7.29 3isaA1 PHE 21 HZ 0.31 0.10 -0.29 -0.04 7.32 7.40 3isaA1 THR 22 H 0.04 0.77 0.25 -0.55 8.28 8.79 3isaA1 THR 22 HA 0.12 0.28 0.99 -0.75 4.39 5.02 3isaA1 THR 22 HB 0.04 -0.08 0.09 -0.04 4.32 4.33 3isaA1 THR 22 HG23 0.09 -0.00 -0.27 -0.04 1.22 0.99 3isaA1 LEU 23 H 0.05 0.66 0.37 -0.55 8.37 8.91 3isaA1 LEU 23 HA 0.04 0.07 0.72 -0.75 4.35 4.42 3isaA1 LEU 23 HB2 -0.10 0.11 0.34 -0.04 1.64 1.95 3isaA1 LEU 23 HB3 -0.04 -0.11 0.13 -0.04 1.64 1.57 3isaA1 LEU 23 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 3isaA1 LEU 23 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 3isaA1 LEU 23 HD23 -0.19 0.04 0.02 -0.04 0.89 0.71 3isaA1 SER 24 H 0.02 0.68 0.29 -0.55 8.46 8.91 3isaA1 SER 24 HA 0.03 0.08 0.89 -0.75 4.49 4.74 3isaA1 SER 24 HB2 0.02 0.10 -0.06 -0.04 3.95 3.97 3isaA1 SER 24 HB3 0.02 -0.05 0.14 -0.04 3.93 4.00 3isaA1 ARG 25 H 0.01 0.18 -0.11 -0.55 8.46 7.99 3isaA1 ARG 25 HA 0.01 0.24 0.71 -0.75 4.34 4.55 3isaA1 ARG 25 HB2 0.00 -0.07 0.18 -0.04 1.90 1.97 3isaA1 ARG 25 HB3 0.00 -0.08 0.18 -0.04 1.80 1.87 3isaA1 ARG 25 HG2 0.00 0.10 0.03 -0.04 1.67 1.76 3isaA1 ARG 25 HG3 0.00 0.07 -0.15 -0.04 1.67 1.55 3isaA1 ARG 25 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 3isaA1 ARG 25 HD3 -0.02 0.22 0.04 -0.04 3.22 3.42 3isaA1 PRO 26 HA 0.03 0.11 0.18 -0.51 4.44 4.25 3isaA1 PRO 26 HB2 0.04 0.03 -0.04 -0.04 2.28 2.27 3isaA1 PRO 26 HB3 0.05 0.09 -0.29 -0.04 2.02 1.83 3isaA1 PRO 26 HG2 0.02 0.03 -0.03 -0.04 2.03 2.01 3isaA1 PRO 26 HG3 0.03 0.11 -0.04 -0.04 2.03 2.09 3isaA1 PRO 26 HD2 0.02 0.20 -0.11 -0.04 3.68 3.75 3isaA1 PRO 26 HD3 0.03 0.12 -0.21 -0.04 3.65 3.55 3isaA1 GLU 27 H 0.02 0.14 -0.31 -0.55 8.60 7.89 3isaA1 GLU 27 HA 0.02 0.21 0.74 -0.75 4.29 4.51 3isaA1 GLU 27 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.03 3isaA1 GLU 27 HB3 0.01 0.06 0.11 -0.04 1.99 2.12 3isaA1 GLU 27 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 3isaA1 GLU 27 HG3 0.01 0.06 -0.00 -0.04 2.34 2.36 3isaA1 LYS 28 H 0.01 0.34 -0.21 -0.55 8.42 8.01 3isaA1 LYS 28 HA 0.01 0.00 0.83 -0.75 4.32 4.41 3isaA1 LYS 28 HB2 0.00 0.00 0.13 -0.04 1.87 1.96 3isaA1 LYS 28 HB3 0.00 0.00 0.21 -0.04 1.79 1.96 3isaA1 LYS 28 HG2 0.01 0.00 -0.23 -0.04 1.46 1.20 3isaA1 LYS 28 HG3 -0.00 0.00 -0.01 -0.04 1.46 1.41 3isaA1 LYS 28 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 3isaA1 LYS 28 HD3 0.01 0.09 0.05 -0.04 1.68 1.79 3isaA1 LYS 28 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 3isaA1 LYS 28 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 3isaA1 ARG 29 H 0.02 0.28 -0.36 -0.55 8.46 7.85 3isaA1 ARG 29 HA 0.03 0.08 0.22 -0.75 4.34 3.91 3isaA1 ARG 29 HB2 0.06 0.08 0.01 -0.04 1.90 2.00 3isaA1 ARG 29 HB3 0.08 0.02 0.11 -0.04 1.80 1.97 3isaA1 ARG 29 HG2 0.04 0.04 -0.04 -0.04 1.67 1.67 3isaA1 ARG 29 HG3 0.03 -0.05 -0.29 -0.04 1.67 1.32 3isaA1 ARG 29 HD2 0.09 0.01 -0.03 -0.04 3.22 3.25 3isaA1 ARG 29 HD3 0.03 0.04 -0.05 -0.04 3.22 3.20 3isaA1 ASN 30 H 0.02 0.42 -0.31 -0.55 8.53 8.11 3isaA1 ASN 30 HA 0.00 -0.09 0.21 -0.75 4.76 4.13 3isaA1 ASN 30 HB2 -0.01 0.06 -0.33 -0.04 2.88 2.56 3isaA1 ASN 30 HB3 -0.05 0.03 0.22 -0.04 2.79 2.96 3isaA1 ASN 30 HD21 0.05 0.28 -0.01 -0.04 7.03 7.32 3isaA1 ASN 30 HD22 0.00 0.16 -0.29 -0.04 7.74 7.57 3isaA1 ALA 31 H 0.01 0.32 -0.28 -0.55 8.40 7.90 3isaA1 ALA 31 HA 0.03 0.06 0.35 -0.75 4.34 4.03 3isaA1 ALA 31 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.33 3isaA1 LEU 32 H -0.04 0.75 0.03 -0.55 8.37 8.56 3isaA1 LEU 32 HA -0.05 0.11 0.59 -0.75 4.35 4.25 3isaA1 LEU 32 HB2 -0.04 -0.13 -0.06 -0.04 1.64 1.37 3isaA1 LEU 32 HB3 -0.03 0.05 -0.02 -0.04 1.64 1.60 3isaA1 LEU 32 HG 0.03 -0.03 -0.07 -0.04 1.64 1.53 3isaA1 LEU 32 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.80 3isaA1 LEU 32 HD23 0.00 0.04 -0.14 -0.04 0.89 0.75 3isaA1 SER 33 H -0.09 0.29 0.16 -0.55 8.46 8.28 3isaA1 SER 33 HA -0.23 0.18 0.69 -0.75 4.49 4.38 3isaA1 SER 33 HB2 -0.08 -0.02 0.14 -0.04 3.95 3.95 3isaA1 SER 33 HB3 -0.08 0.12 0.11 -0.04 3.93 4.03 3isaA1 ALA 34 H -0.11 0.22 0.14 -0.55 8.40 8.11 3isaA1 ALA 34 HA -0.04 0.12 0.44 -0.75 4.34 4.11 3isaA1 ALA 34 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 3isaA1 GLU 35 H -0.03 0.07 -0.15 -0.55 8.60 7.95 3isaA1 GLU 35 HA 0.00 0.14 0.40 -0.75 4.29 4.07 3isaA1 GLU 35 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 3isaA1 GLU 35 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 3isaA1 GLU 35 HG2 0.01 0.00 -0.17 -0.04 2.34 2.13 3isaA1 GLU 35 HG3 0.01 0.07 0.00 -0.04 2.34 2.38 3isaA1 LEU 36 H -0.02 0.03 -0.23 -0.55 8.37 7.60 3isaA1 LEU 36 HA 0.02 0.09 0.40 -0.75 4.35 4.11 3isaA1 LEU 36 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.63 3isaA1 LEU 36 HB3 -0.02 -0.02 0.13 -0.04 1.64 1.69 3isaA1 LEU 36 HG 0.02 0.02 -0.20 -0.04 1.64 1.43 3isaA1 LEU 36 HD13 0.04 0.00 -0.12 -0.04 0.93 0.81 3isaA1 LEU 36 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 3isaA1 VAL 37 H -0.01 0.47 -0.22 -0.55 8.24 7.92 3isaA1 VAL 37 HA 0.03 0.03 0.34 -0.75 4.13 3.77 3isaA1 VAL 37 HB 0.01 0.09 0.08 -0.04 2.12 2.26 3isaA1 VAL 37 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 3isaA1 VAL 37 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 3isaA1 GLU 38 H 0.02 0.50 -0.16 -0.55 8.60 8.41 3isaA1 GLU 38 HA 0.03 0.02 0.39 -0.75 4.29 3.97 3isaA1 GLU 38 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 3isaA1 GLU 38 HB3 0.03 -0.00 0.02 -0.04 1.99 1.99 3isaA1 GLU 38 HG2 0.02 0.14 0.04 -0.04 2.34 2.50 3isaA1 GLU 38 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 3isaA1 ALA 39 H 0.04 0.54 -0.15 -0.55 8.40 8.28 3isaA1 ALA 39 HA 0.07 0.03 0.45 -0.75 4.34 4.13 3isaA1 ALA 39 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 3isaA1 LEU 40 H 0.08 0.60 -0.14 -0.55 8.37 8.36 3isaA1 LEU 40 HA 0.17 0.02 0.46 -0.75 4.35 4.25 3isaA1 LEU 40 HB2 0.06 0.09 0.15 -0.04 1.64 1.89 3isaA1 LEU 40 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.61 3isaA1 LEU 40 HG 0.12 -0.00 -0.03 -0.04 1.64 1.68 3isaA1 LEU 40 HD13 0.05 -0.03 -0.14 -0.04 0.93 0.77 3isaA1 LEU 40 HD23 0.21 0.00 -0.05 -0.04 0.89 1.01 3isaA1 ILE 41 H 0.06 0.60 -0.07 -0.55 8.25 8.29 3isaA1 ILE 41 HA 0.05 0.03 0.42 -0.75 4.18 3.92 3isaA1 ILE 41 HB 0.04 0.06 0.15 -0.04 1.89 2.10 3isaA1 ILE 41 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 3isaA1 ILE 41 HG13 0.03 0.08 0.06 -0.04 1.21 1.34 3isaA1 ILE 41 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 3isaA1 ILE 41 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 3isaA1 ASP 42 H 0.08 0.65 -0.08 -0.55 8.40 8.50 3isaA1 ASP 42 HA 0.09 -0.01 0.40 -0.75 4.63 4.36 3isaA1 ASP 42 HB2 0.09 0.12 0.18 -0.04 2.71 3.06 3isaA1 ASP 42 HB3 0.09 -0.03 0.01 -0.04 2.70 2.73 3isaA1 GLY 43 H 0.21 0.52 -0.24 -0.55 8.43 8.37 3isaA1 GLY 43 HA2 0.40 0.01 0.32 -0.51 4.01 4.22 3isaA1 GLY 43 HA3 0.58 0.06 0.27 -0.51 4.01 4.42 3isaA1 VAL 44 H 0.17 0.60 -0.09 -0.55 8.24 8.37 3isaA1 VAL 44 HA 0.15 0.03 0.37 -0.75 4.13 3.93 3isaA1 VAL 44 HB 0.05 0.07 0.13 -0.04 2.12 2.32 3isaA1 VAL 44 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 3isaA1 VAL 44 HG23 -0.13 0.01 -0.02 -0.04 0.95 0.77 3isaA1 ASP 45 H 0.11 0.59 -0.17 -0.55 8.40 8.38 3isaA1 ASP 45 HA 0.05 0.02 0.43 -0.75 4.63 4.37 3isaA1 ASP 45 HB2 0.07 0.11 0.14 -0.04 2.71 3.00 3isaA1 ASP 45 HB3 0.03 -0.06 -0.01 -0.04 2.70 2.62 3isaA1 ALA 46 H 0.18 0.55 -0.15 -0.55 8.40 8.43 3isaA1 ALA 46 HA 0.12 -0.00 0.45 -0.75 4.34 4.16 3isaA1 ALA 46 HB3 0.36 0.03 0.09 -0.04 1.41 1.86 3isaA1 ALA 47 H 0.06 0.61 -0.12 -0.55 8.40 8.41 3isaA1 ALA 47 HA -1.10 0.02 0.38 -0.75 4.34 2.89 3isaA1 ALA 47 HB3 -0.36 0.04 0.06 -0.04 1.41 1.10 3isaA1 HIS 48 H 0.04 0.47 -0.25 -0.55 8.41 8.13 3isaA1 HIS 48 HA -0.10 0.00 0.42 -0.75 4.63 4.20 3isaA1 HIS 48 HB2 -0.03 0.00 0.14 -0.04 3.26 3.33 3isaA1 HIS 48 HB3 -0.03 0.10 0.17 -0.04 3.20 3.41 3isaA1 HIS 48 HD2 -0.02 0.05 0.03 -0.04 6.97 6.98 3isaA1 HIS 48 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.61 3isaA1 ARG 49 H 0.08 0.56 -0.05 -0.55 8.46 8.50 3isaA1 ARG 49 HA 0.11 0.00 0.41 -0.75 4.34 4.11 3isaA1 ARG 49 HB2 0.05 0.13 0.18 -0.04 1.90 2.22 3isaA1 ARG 49 HB3 0.04 -0.05 0.03 -0.04 1.80 1.77 3isaA1 ARG 49 HG2 0.03 -0.05 0.05 -0.04 1.67 1.67 3isaA1 ARG 49 HG3 0.03 0.15 0.07 -0.04 1.67 1.88 3isaA1 ARG 49 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 3isaA1 ARG 49 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 3isaA1 GLU 50 H -0.10 0.34 -0.42 -0.55 8.60 7.87 3isaA1 GLU 50 HA -0.03 0.07 0.48 -0.75 4.29 4.07 3isaA1 GLU 50 HB2 -0.25 0.02 0.05 -0.04 2.09 1.87 3isaA1 GLU 50 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 3isaA1 GLU 50 HG2 0.07 -0.04 -0.06 -0.04 2.34 2.28 3isaA1 GLU 50 HG3 0.06 0.04 -0.05 -0.04 2.34 2.35 3isaA1 GLN 51 H -0.14 0.30 -0.52 -0.55 8.47 7.57 3isaA1 GLN 51 HA -0.19 0.03 0.27 -0.75 4.36 3.72 3isaA1 GLN 51 HB2 -0.09 0.05 -0.05 -0.04 2.15 2.02 3isaA1 GLN 51 HB3 -0.12 -0.07 0.15 -0.04 2.02 1.94 3isaA1 GLN 51 HG2 -0.13 0.05 0.03 -0.04 2.40 2.30 3isaA1 GLN 51 HG3 -0.07 0.11 -0.16 -0.04 2.39 2.23 3isaA1 GLN 51 HE21 -0.05 -0.11 -0.02 -0.04 6.97 6.74 3isaA1 GLN 51 HE22 -0.09 0.05 -0.02 -0.04 7.69 7.59 3isaA1 VAL 52 H -0.35 0.33 -0.17 -0.55 8.24 7.50 3isaA1 VAL 52 HA -0.23 0.18 0.41 -0.75 4.13 3.74 3isaA1 VAL 52 HB -0.55 -0.08 -0.01 -0.04 2.12 1.43 3isaA1 VAL 52 HG13 -0.35 -0.02 -0.20 -0.04 0.97 0.36 3isaA1 VAL 52 HG23 -1.35 0.01 -0.05 -0.04 0.95 -0.48 3isaA1 PRO 53 HA -0.11 0.06 0.48 -0.51 4.44 4.37 3isaA1 PRO 53 HB2 -0.06 0.15 0.18 -0.04 2.28 2.50 3isaA1 PRO 53 HB3 -0.08 0.02 -0.05 -0.04 2.02 1.88 3isaA1 PRO 53 HG2 -0.04 -0.08 0.20 -0.04 2.03 2.07 3isaA1 PRO 53 HG3 -0.07 0.03 0.16 -0.04 2.03 2.11 3isaA1 PRO 53 HD2 -0.07 0.04 0.16 -0.04 3.68 3.77 3isaA1 PRO 53 HD3 -0.10 0.24 0.36 -0.04 3.65 4.11 3isaA1 LEU 54 H -0.07 0.29 0.01 -0.55 8.37 8.05 3isaA1 LEU 54 HA -0.07 0.36 0.99 -0.75 4.35 4.88 3isaA1 LEU 54 HB2 -0.08 0.01 -0.16 -0.04 1.64 1.37 3isaA1 LEU 54 HB3 -0.02 0.04 0.08 -0.04 1.64 1.70 3isaA1 LEU 54 HG 0.00 -0.05 -0.56 -0.04 1.64 0.99 3isaA1 LEU 54 HD13 -0.11 0.05 -0.27 -0.04 0.93 0.56 3isaA1 LEU 54 HD23 -0.00 -0.05 -0.27 -0.04 0.89 0.52 3isaA1 LEU 55 H 0.01 0.77 0.32 -0.55 8.37 8.93 3isaA1 LEU 55 HA 0.13 0.20 1.04 -0.75 4.35 4.96 3isaA1 LEU 55 HB2 0.18 -0.04 0.13 -0.04 1.64 1.87 3isaA1 LEU 55 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 3isaA1 LEU 55 HG 0.03 0.12 -0.12 -0.04 1.64 1.63 3isaA1 LEU 55 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 3isaA1 LEU 55 HD23 0.04 0.00 -0.21 -0.04 0.89 0.68 3isaA1 VAL 56 H 0.06 0.75 0.40 -0.55 8.24 8.90 3isaA1 VAL 56 HA 0.11 0.28 1.02 -0.75 4.13 4.78 3isaA1 VAL 56 HB 0.05 -0.10 0.08 -0.04 2.12 2.11 3isaA1 VAL 56 HG13 0.08 -0.02 -0.18 -0.04 0.97 0.81 3isaA1 VAL 56 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 3isaA1 PHE 57 H 0.34 0.77 0.45 -0.55 8.34 9.34 3isaA1 PHE 57 HA 0.26 0.29 1.14 -0.75 4.62 5.57 3isaA1 PHE 57 HB2 0.32 -0.01 0.17 -0.04 3.15 3.59 3isaA1 PHE 57 HB3 0.34 -0.04 0.03 -0.04 3.06 3.35 3isaA1 PHE 57 HD2 0.06 0.04 -0.08 -0.04 7.28 7.26 3isaA1 PHE 57 HE2 -0.26 0.00 -0.09 -0.04 7.38 6.99 3isaA1 PHE 57 HZ -0.43 0.01 -0.08 -0.04 7.32 6.78 3isaA1 ALA 58 H 0.26 0.65 0.43 -0.55 8.40 9.20 3isaA1 ALA 58 HA 0.51 0.21 0.75 -0.75 4.34 5.05 3isaA1 ALA 58 HB3 0.25 -0.00 -0.04 -0.04 1.41 1.58 3isaA1 GLY 59 H 0.40 0.23 0.24 -0.55 8.43 8.75 3isaA1 GLY 59 HA2 0.04 0.10 1.15 -0.51 4.01 4.79 3isaA1 GLY 59 HA3 0.07 0.23 0.58 -0.51 4.01 4.38 3isaA1 ALA 60 H 0.09 0.74 0.29 -0.55 8.40 8.97 3isaA1 ALA 60 HA 0.13 0.08 0.67 -0.75 4.34 4.46 3isaA1 ALA 60 HB3 0.06 -0.04 0.12 -0.04 1.41 1.51 3isaA1 GLY 61 H 0.10 0.12 0.15 -0.55 8.43 8.26 3isaA1 GLY 61 HA2 0.08 0.03 0.34 -0.51 4.01 3.95 3isaA1 GLY 61 HA3 0.08 -0.02 0.50 -0.51 4.01 4.07 3isaA1 ARG 62 H 0.06 0.12 0.19 -0.55 8.46 8.27 3isaA1 ARG 62 HA 0.16 0.14 0.33 -0.75 4.34 4.22 3isaA1 ARG 62 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 3isaA1 ARG 62 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 3isaA1 ARG 62 HG2 0.05 0.03 -0.03 -0.04 1.67 1.68 3isaA1 ARG 62 HG3 0.04 -0.02 0.04 -0.04 1.67 1.70 3isaA1 ARG 62 HD2 0.02 0.02 0.02 -0.04 3.22 3.25 3isaA1 ARG 62 HD3 0.02 0.00 0.03 -0.04 3.22 3.23 3isaA1 ASN 63 H -0.08 0.24 -0.24 -0.55 8.53 7.91 3isaA1 ASN 63 HA -0.71 0.20 0.38 -0.75 4.76 3.87 3isaA1 ASN 63 HB2 -0.12 0.04 -0.02 -0.04 2.88 2.74 3isaA1 ASN 63 HB3 -0.10 -0.10 -0.30 -0.04 2.79 2.26 3isaA1 ASN 63 HD21 0.09 0.08 -0.17 -0.04 7.03 6.99 3isaA1 ASN 63 HD22 0.06 0.50 -0.05 -0.04 7.74 8.21 3isaA1 PHE 64 H 0.02 0.24 0.08 -0.55 8.34 8.13 3isaA1 PHE 64 HA 0.11 0.12 0.77 -0.75 4.62 4.87 3isaA1 PHE 64 HB2 0.05 -0.12 0.19 -0.04 3.15 3.23 3isaA1 PHE 64 HB3 -0.03 -0.06 0.15 -0.04 3.06 3.09 3isaA1 PHE 64 HD2 0.16 0.04 -0.06 -0.04 7.28 7.38 3isaA1 PHE 64 HE2 0.22 0.07 -0.26 -0.04 7.38 7.37 3isaA1 PHE 64 HZ 0.15 0.06 -0.21 -0.04 7.32 7.28 3isaA1 SER 65 H 0.23 0.16 0.11 -0.55 8.46 8.41 3isaA1 SER 65 HA 0.03 0.23 0.31 -0.75 4.49 4.30 3isaA1 SER 65 HB2 -0.14 0.24 0.12 -0.04 3.95 4.12 3isaA1 SER 65 HB3 0.14 -0.11 0.03 -0.04 3.93 3.94 3isaA1 ALA 66 H 0.10 0.56 0.04 -0.55 8.40 8.55 3isaA1 ALA 66 HA 0.37 -0.00 0.78 -0.75 4.34 4.74 3isaA1 ALA 66 HB3 0.16 0.01 0.09 -0.04 1.41 1.63 3isaA1 GLY 67 H 0.14 0.07 -0.27 -0.55 8.43 7.82 3isaA1 GLY 67 HA2 0.14 -0.03 0.29 -0.51 4.01 3.90 3isaA1 GLY 67 HA3 0.21 0.02 0.49 -0.51 4.01 4.22 3isaA1 PHE 68 H 0.23 -0.03 0.19 -0.55 8.34 8.17 3isaA1 PHE 68 HA -0.12 0.10 0.34 -0.75 4.62 4.19 3isaA1 PHE 68 HB2 -0.11 -0.07 0.14 -0.04 3.15 3.07 3isaA1 PHE 68 HB3 -0.60 0.02 0.07 -0.04 3.06 2.51 3isaA1 PHE 68 HD2 -1.09 -0.06 -0.28 -0.04 7.28 5.81 3isaA1 PHE 68 HE2 -0.14 -0.03 -0.10 -0.04 7.38 7.07 3isaA1 PHE 68 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.22 3isaA1 ASP 69 H -0.62 0.50 0.06 -0.55 8.40 7.79 3isaA1 ASP 69 HA -0.12 0.10 0.62 -0.75 4.63 4.48 3isaA1 ASP 69 HB2 -0.19 -0.07 -0.51 -0.04 2.71 1.90 3isaA1 ASP 69 HB3 -0.31 -0.00 -0.01 -0.04 2.70 2.34 3isaA1 PHE 70 H 0.14 0.24 0.13 -0.55 8.34 8.29 3isaA1 PHE 70 HA 0.21 0.16 0.54 -0.75 4.62 4.78 3isaA1 PHE 70 HB2 -0.01 0.04 0.04 -0.04 3.15 3.19 3isaA1 PHE 70 HB3 -0.11 -0.03 0.09 -0.04 3.06 2.97 3isaA1 PHE 70 HD2 -0.16 0.00 -0.01 -0.04 7.28 7.07 3isaA1 PHE 70 HE2 -0.26 -0.01 -0.03 -0.04 7.38 7.03 3isaA1 PHE 70 HZ -0.10 -0.05 -0.03 -0.04 7.32 7.09 3isaA1 THR 71 H 0.07 0.02 -0.25 -0.55 8.28 7.58 3isaA1 THR 71 HA 0.11 0.04 0.45 -0.75 4.39 4.24 3isaA1 THR 71 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 3isaA1 THR 71 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 3isaA1 ASP 72 H 0.09 0.15 0.22 -0.55 8.40 8.30 3isaA1 ASP 72 HA 0.00 -0.01 0.37 -0.75 4.63 4.23 3isaA1 ASP 72 HB2 0.02 0.18 -0.04 -0.04 2.71 2.83 3isaA1 ASP 72 HB3 0.00 -0.03 0.16 -0.04 2.70 2.79 3isaA1 TYR 73 H 0.34 0.48 -0.20 -0.55 8.29 8.36 3isaA1 TYR 73 HA 0.10 0.09 0.59 -0.75 4.56 4.59 3isaA1 TYR 73 HB2 0.21 -0.03 0.06 -0.04 3.06 3.26 3isaA1 TYR 73 HB3 0.27 0.09 0.07 -0.04 2.98 3.37 3isaA1 TYR 73 HD2 0.06 0.12 0.01 -0.04 7.15 7.30 3isaA1 TYR 73 HE2 -0.06 0.05 -0.02 -0.04 6.85 6.78 3isaA1 GLU 74 H -0.51 0.06 -0.11 -0.55 8.60 7.49 3isaA1 GLU 74 HA -0.49 0.11 0.42 -0.75 4.29 3.58 3isaA1 GLU 74 HB2 -0.24 -0.05 0.04 -0.04 2.09 1.80 3isaA1 GLU 74 HB3 -0.21 0.06 0.00 -0.04 1.99 1.80 3isaA1 GLU 74 HG2 -0.95 -0.05 0.04 -0.04 2.34 1.33 3isaA1 GLU 74 HG3 -0.26 0.04 0.03 -0.04 2.34 2.11 3isaA1 THR 75 H -0.08 0.14 -0.50 -0.55 8.28 7.29 3isaA1 THR 75 HA -0.04 0.19 0.62 -0.75 4.39 4.39 3isaA1 THR 75 HB -0.01 0.00 0.13 -0.04 4.32 4.39 3isaA1 THR 75 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 3isaA1 GLN 76 H 0.00 0.34 -0.44 -0.55 8.47 7.83 3isaA1 GLN 76 HA 0.04 0.00 0.91 -0.75 4.36 4.56 3isaA1 GLN 76 HB2 0.13 0.00 0.11 -0.04 2.15 2.35 3isaA1 GLN 76 HB3 0.09 0.00 0.06 -0.04 2.02 2.14 3isaA1 GLN 76 HG2 0.04 0.00 -0.11 -0.04 2.40 2.28 3isaA1 GLN 76 HG3 0.06 0.29 0.03 -0.04 2.39 2.73 3isaA1 GLN 76 HE21 -0.00 -0.11 -0.02 -0.04 6.97 6.79 3isaA1 GLN 76 HE22 0.02 0.09 -0.04 -0.04 7.69 7.72 3isaA1 SER 77 H 0.05 0.11 0.16 -0.55 8.46 8.24 3isaA1 SER 77 HA 0.05 0.24 0.50 -0.75 4.49 4.52 3isaA1 SER 77 HB2 0.05 -0.01 0.21 -0.04 3.95 4.15 3isaA1 SER 77 HB3 0.04 0.18 0.15 -0.04 3.93 4.25 3isaA1 GLU 78 H 0.07 0.20 0.21 -0.55 8.60 8.54 3isaA1 GLU 78 HA 0.18 0.00 0.58 -0.75 4.29 4.30 3isaA1 GLU 78 HB2 0.09 0.00 0.19 -0.04 2.09 2.32 3isaA1 GLU 78 HB3 0.14 0.14 0.11 -0.04 1.99 2.35 3isaA1 GLU 78 HG2 0.15 -0.01 0.15 -0.04 2.34 2.58 3isaA1 GLU 78 HG3 0.09 0.06 0.16 -0.04 2.34 2.60 3isaA1 GLY 79 H 0.07 0.13 -0.07 -0.55 8.43 8.00 3isaA1 GLY 79 HA2 0.05 0.16 0.48 -0.51 4.01 4.19 3isaA1 GLY 79 HA3 0.05 0.11 0.27 -0.51 4.01 3.94 3isaA1 ASP 80 H 0.08 0.03 -0.26 -0.55 8.40 7.70 3isaA1 ASP 80 HA 0.07 0.09 0.39 -0.75 4.63 4.43 3isaA1 ASP 80 HB2 0.10 0.10 0.08 -0.04 2.71 2.95 3isaA1 ASP 80 HB3 0.08 0.05 0.03 -0.04 2.70 2.81 3isaA1 LEU 81 H 0.16 0.43 -0.26 -0.55 8.37 8.15 3isaA1 LEU 81 HA 0.29 0.02 0.45 -0.75 4.35 4.36 3isaA1 LEU 81 HB2 0.30 0.10 0.13 -0.04 1.64 2.13 3isaA1 LEU 81 HB3 0.25 -0.02 0.01 -0.04 1.64 1.84 3isaA1 LEU 81 HG 0.20 0.16 -0.04 -0.04 1.64 1.92 3isaA1 LEU 81 HD13 0.15 -0.00 -0.04 -0.04 0.93 1.00 3isaA1 LEU 81 HD23 0.35 -0.01 -0.02 -0.04 0.89 1.17 3isaA1 LEU 82 H 0.12 0.44 -0.11 -0.55 8.37 8.28 3isaA1 LEU 82 HA -0.01 0.03 0.41 -0.75 4.35 4.03 3isaA1 LEU 82 HB2 -0.04 0.14 0.05 -0.04 1.64 1.75 3isaA1 LEU 82 HB3 0.03 0.03 0.19 -0.04 1.64 1.84 3isaA1 LEU 82 HG -0.01 -0.05 -0.34 -0.04 1.64 1.20 3isaA1 LEU 82 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 3isaA1 LEU 82 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.80 3isaA1 LEU 83 H 0.07 0.66 -0.07 -0.55 8.37 8.49 3isaA1 LEU 83 HA 0.04 0.02 0.45 -0.75 4.35 4.10 3isaA1 LEU 83 HB2 0.04 0.03 0.12 -0.04 1.64 1.79 3isaA1 LEU 83 HB3 0.07 0.10 0.16 -0.04 1.64 1.93 3isaA1 LEU 83 HG 0.05 -0.03 -0.24 -0.04 1.64 1.38 3isaA1 LEU 83 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 3isaA1 LEU 83 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 3isaA1 ARG 84 H 0.14 0.52 -0.17 -0.55 8.46 8.40 3isaA1 ARG 84 HA 0.10 0.00 0.41 -0.75 4.34 4.10 3isaA1 ARG 84 HB2 0.38 0.14 0.16 -0.04 1.90 2.54 3isaA1 ARG 84 HB3 0.23 -0.06 0.02 -0.04 1.80 1.95 3isaA1 ARG 84 HG2 0.03 -0.10 0.06 -0.04 1.67 1.62 3isaA1 ARG 84 HG3 0.10 0.14 0.09 -0.04 1.67 1.96 3isaA1 ARG 84 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 3isaA1 ARG 84 HD3 0.16 0.05 -0.04 -0.04 3.22 3.35 3isaA1 MET 85 H 0.16 0.54 -0.19 -0.55 8.47 8.43 3isaA1 MET 85 HA 0.15 -0.04 0.49 -0.75 4.52 4.37 3isaA1 MET 85 HB2 0.03 0.17 0.17 -0.04 2.15 2.48 3isaA1 MET 85 HB3 0.03 -0.07 0.01 -0.04 2.03 1.96 3isaA1 MET 85 HG2 0.00 0.09 0.04 -0.04 2.63 2.73 3isaA1 MET 85 HG3 0.10 0.03 -0.01 -0.04 2.56 2.63 3isaA1 MET 85 HE3 -0.41 0.00 -0.02 -0.04 2.10 1.63 3isaA1 VAL 86 H 0.05 0.68 -0.07 -0.55 8.24 8.35 3isaA1 VAL 86 HA 0.02 -0.02 0.44 -0.75 4.13 3.82 3isaA1 VAL 86 HB 0.03 0.11 0.17 -0.04 2.12 2.39 3isaA1 VAL 86 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 3isaA1 VAL 86 HG23 -0.00 0.03 -0.00 -0.04 0.95 0.93 3isaA1 ARG 87 H 0.05 0.64 -0.10 -0.55 8.46 8.51 3isaA1 ARG 87 HA 0.03 0.03 0.44 -0.75 4.34 4.08 3isaA1 ARG 87 HB2 0.05 0.07 0.12 -0.04 1.90 2.10 3isaA1 ARG 87 HB3 0.03 -0.04 -0.00 -0.04 1.80 1.75 3isaA1 ARG 87 HG2 0.04 0.18 0.05 -0.04 1.67 1.89 3isaA1 ARG 87 HG3 0.03 -0.05 -0.02 -0.04 1.67 1.59 3isaA1 ARG 87 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 3isaA1 ARG 87 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 3isaA1 ILE 88 H 0.08 0.48 -0.23 -0.55 8.25 8.02 3isaA1 ILE 88 HA 0.05 0.01 0.43 -0.75 4.18 3.92 3isaA1 ILE 88 HB 0.11 0.14 0.23 -0.04 1.89 2.32 3isaA1 ILE 88 HG12 0.07 -0.06 0.01 -0.04 1.49 1.48 3isaA1 ILE 88 HG13 0.09 0.12 0.05 -0.04 1.21 1.44 3isaA1 ILE 88 HG23 0.08 -0.03 -0.10 -0.04 0.93 0.84 3isaA1 ILE 88 HD13 0.22 -0.03 -0.03 -0.04 0.88 0.99 3isaA1 GLU 89 H 0.05 0.63 -0.04 -0.55 8.60 8.69 3isaA1 GLU 89 HA 0.03 -0.05 0.39 -0.75 4.29 3.91 3isaA1 GLU 89 HB2 0.03 -0.04 0.12 -0.04 2.09 2.15 3isaA1 GLU 89 HB3 0.02 0.15 0.16 -0.04 1.99 2.28 3isaA1 GLU 89 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 3isaA1 GLU 89 HG3 0.02 0.04 -0.18 -0.04 2.34 2.18 3isaA1 MET 90 H 0.02 0.61 -0.15 -0.55 8.47 8.40 3isaA1 MET 90 HA 0.01 -0.01 0.45 -0.75 4.52 4.21 3isaA1 MET 90 HB2 0.02 0.08 0.14 -0.04 2.15 2.35 3isaA1 MET 90 HB3 0.01 -0.01 0.03 -0.04 2.03 2.01 3isaA1 MET 90 HG2 0.01 -0.05 0.01 -0.04 2.63 2.55 3isaA1 MET 90 HG3 0.02 0.18 0.04 -0.04 2.56 2.76 3isaA1 MET 90 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 3isaA1 LEU 91 H 0.02 0.57 -0.15 -0.55 8.37 8.26 3isaA1 LEU 91 HA 0.01 0.02 0.39 -0.75 4.35 4.01 3isaA1 LEU 91 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 3isaA1 LEU 91 HB3 0.02 0.13 0.22 -0.04 1.64 1.97 3isaA1 LEU 91 HG -0.03 0.03 -0.35 -0.04 1.64 1.24 3isaA1 LEU 91 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3isaA1 LEU 91 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 3isaA1 LEU 92 H 0.01 0.60 -0.05 -0.55 8.37 8.39 3isaA1 LEU 92 HA -0.04 0.04 0.36 -0.75 4.35 3.95 3isaA1 LEU 92 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 3isaA1 LEU 92 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.58 3isaA1 LEU 92 HG 0.03 0.24 -0.02 -0.04 1.64 1.85 3isaA1 LEU 92 HD13 0.05 -0.06 -0.13 -0.04 0.93 0.76 3isaA1 LEU 92 HD23 0.02 0.03 -0.21 -0.04 0.89 0.69 3isaA1 GLN 93 H 0.00 0.53 -0.22 -0.55 8.47 8.23 3isaA1 GLN 93 HA -0.01 0.00 0.47 -0.75 4.36 4.07 3isaA1 GLN 93 HB2 0.00 0.12 0.14 -0.04 2.15 2.38 3isaA1 GLN 93 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.94 3isaA1 GLN 93 HG2 0.00 -0.07 0.01 -0.04 2.40 2.31 3isaA1 GLN 93 HG3 0.01 0.14 0.04 -0.04 2.39 2.54 3isaA1 GLN 93 HE21 0.02 0.14 0.11 -0.04 6.97 7.20 3isaA1 GLN 93 HE22 0.03 -0.09 -0.02 -0.04 7.69 7.57 3isaA1 ARG 94 H -0.00 0.46 -0.14 -0.55 8.46 8.23 3isaA1 ARG 94 HA 0.01 0.02 0.37 -0.75 4.34 3.99 3isaA1 ARG 94 HB2 0.00 0.11 0.18 -0.04 1.90 2.16 3isaA1 ARG 94 HB3 0.02 -0.03 -0.07 -0.04 1.80 1.68 3isaA1 ARG 94 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.59 3isaA1 ARG 94 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 3isaA1 ARG 94 HD2 0.01 -0.01 -0.16 -0.04 3.22 3.02 3isaA1 ARG 94 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 3isaA1 VAL 95 H -0.03 0.44 -0.14 -0.55 8.24 7.97 3isaA1 VAL 95 HA -0.00 0.03 0.47 -0.75 4.13 3.87 3isaA1 VAL 95 HB -0.12 0.01 0.10 -0.04 2.12 2.07 3isaA1 VAL 95 HG13 -0.23 0.04 -0.26 -0.04 0.97 0.48 3isaA1 VAL 95 HG23 -0.16 0.01 -0.04 -0.04 0.95 0.71 3isaA1 ALA 96 H -0.04 0.56 0.00 -0.55 8.40 8.38 3isaA1 ALA 96 HA -0.06 0.35 0.46 -0.75 4.34 4.34 3isaA1 ALA 96 HB3 -0.03 -0.07 0.12 -0.04 1.41 1.39 3isaA1 GLY 97 H -0.01 0.48 -0.27 -0.55 8.43 8.09 3isaA1 GLY 97 HA2 -0.01 0.08 0.57 -0.51 4.01 4.14 3isaA1 GLY 97 HA3 -0.00 -0.13 0.29 -0.51 4.01 3.67 3isaA1 SER 98 H 0.00 0.44 -0.46 -0.55 8.46 7.90 3isaA1 SER 98 HA 0.06 -0.03 0.36 -0.75 4.49 4.13 3isaA1 SER 98 HB2 0.03 0.06 0.20 -0.04 3.95 4.20 3isaA1 SER 98 HB3 0.02 0.13 0.12 -0.04 3.93 4.16 3isaA1 PRO 99 HA -0.04 0.08 0.60 -0.51 4.44 4.58 3isaA1 PRO 99 HB2 -0.26 0.05 -0.06 -0.04 2.28 1.97 3isaA1 PRO 99 HB3 -0.20 -0.07 0.14 -0.04 2.02 1.85 3isaA1 PRO 99 HG2 -0.79 -0.02 0.10 -0.04 2.03 1.28 3isaA1 PRO 99 HG3 -0.14 0.02 0.11 -0.04 2.03 1.99 3isaA1 PRO 99 HD2 -0.17 0.01 0.22 -0.04 3.68 3.69 3isaA1 PRO 99 HD3 0.04 0.18 0.24 -0.04 3.65 4.07 3isaA1 SER 100 H -0.05 -0.05 -0.21 -0.55 8.46 7.61 3isaA1 SER 100 HA -0.08 0.18 0.60 -0.75 4.49 4.43 3isaA1 SER 100 HB2 -0.01 -0.14 -0.14 -0.04 3.95 3.61 3isaA1 SER 100 HB3 -0.06 0.05 -0.24 -0.04 3.93 3.64 3isaA1 LEU 101 H -0.02 0.49 0.36 -0.55 8.37 8.65 3isaA1 LEU 101 HA -0.11 0.08 0.75 -0.75 4.35 4.31 3isaA1 LEU 101 HB2 -0.16 0.05 0.18 -0.04 1.64 1.66 3isaA1 LEU 101 HB3 -0.21 -0.01 0.15 -0.04 1.64 1.53 3isaA1 LEU 101 HG -0.54 -0.04 -0.15 -0.04 1.64 0.87 3isaA1 LEU 101 HD13 -0.74 -0.01 0.08 -0.04 0.93 0.22 3isaA1 LEU 101 HD23 -1.02 -0.01 -0.03 -0.04 0.89 -0.21 3isaA1 THR 102 H -0.19 0.15 0.26 -0.55 8.28 7.95 3isaA1 THR 102 HA 0.05 0.27 1.15 -0.75 4.39 5.11 3isaA1 THR 102 HB 0.11 -0.03 0.02 -0.04 4.32 4.38 3isaA1 THR 102 HG23 0.08 0.07 -0.15 -0.04 1.22 1.19 3isaA1 LEU 103 H 0.15 0.76 0.42 -0.55 8.37 9.15 3isaA1 LEU 103 HA 0.10 0.33 1.03 -0.75 4.35 5.05 3isaA1 LEU 103 HB2 0.09 0.01 -0.12 -0.04 1.64 1.57 3isaA1 LEU 103 HB3 0.08 0.01 0.07 -0.04 1.64 1.75 3isaA1 LEU 103 HG 0.09 -0.04 -0.34 -0.04 1.64 1.30 3isaA1 LEU 103 HD13 0.37 0.04 -0.14 -0.04 0.93 1.15 3isaA1 LEU 103 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.74 3isaA1 ALA 104 H -0.03 0.67 0.42 -0.55 8.40 8.91 3isaA1 ALA 104 HA 0.23 0.22 1.13 -0.75 4.34 5.17 3isaA1 ALA 104 HB3 -0.21 0.01 0.07 -0.04 1.41 1.23 3isaA1 LEU 105 H 0.17 0.66 0.31 -0.55 8.37 8.97 3isaA1 LEU 105 HA -0.25 0.21 1.00 -0.75 4.35 4.56 3isaA1 LEU 105 HB2 -0.58 -0.01 0.17 -0.04 1.64 1.17 3isaA1 LEU 105 HB3 -2.57 -0.04 -0.02 -0.04 1.64 -1.03 3isaA1 LEU 105 HG -0.19 -0.01 -0.37 -0.04 1.64 1.03 3isaA1 LEU 105 HD13 -0.23 -0.01 -0.14 -0.04 0.93 0.51 3isaA1 LEU 105 HD23 -0.61 0.02 -0.16 -0.04 0.89 0.11 3isaA1 ALA 106 H 0.14 0.66 0.40 -0.55 8.40 9.05 3isaA1 ALA 106 HA 0.31 0.15 0.95 -0.75 4.34 4.99 3isaA1 ALA 106 HB3 -0.52 0.01 0.02 -0.04 1.41 0.88 3isaA1 HIS 107 H 0.24 0.24 0.17 -0.55 8.41 8.52 3isaA1 HIS 107 HA 0.09 -0.02 0.53 -0.75 4.63 4.48 3isaA1 HIS 107 HB2 0.07 -0.09 0.16 -0.04 3.26 3.36 3isaA1 HIS 107 HB3 0.31 0.05 -0.05 -0.04 3.20 3.47 3isaA1 HIS 107 HD2 0.03 -0.04 -0.12 -0.04 6.97 6.80 3isaA1 HIS 107 HE1 0.22 0.42 -0.18 -0.04 7.75 8.17 3isaA1 GLY 108 H 0.04 0.04 0.11 -0.55 8.43 8.07 3isaA1 GLY 108 HA2 -0.07 0.05 0.39 -0.51 4.01 3.87 3isaA1 GLY 108 HA3 -0.15 0.32 0.52 -0.51 4.01 4.18 3isaA1 ARG 109 H -0.10 0.15 0.17 -0.55 8.46 8.14 3isaA1 ARG 109 HA -0.35 0.00 0.77 -0.75 4.34 4.00 3isaA1 ARG 109 HB2 0.03 0.00 0.13 -0.04 1.90 2.01 3isaA1 ARG 109 HB3 -0.19 0.00 -0.06 -0.04 1.80 1.51 3isaA1 ARG 109 HG2 -0.14 0.03 -0.06 -0.04 1.67 1.45 3isaA1 ARG 109 HG3 -0.07 0.00 -0.05 -0.04 1.67 1.51 3isaA1 ARG 109 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 3isaA1 ARG 109 HD3 0.06 0.00 -0.01 -0.04 3.22 3.23 3isaA1 ASN 110 H -0.59 0.63 0.27 -0.55 8.53 8.29 3isaA1 ASN 110 HA -0.09 0.21 0.95 -0.75 4.76 5.08 3isaA1 ASN 110 HB2 -0.25 0.05 0.13 -0.04 2.88 2.77 3isaA1 ASN 110 HB3 0.05 0.01 0.05 -0.04 2.79 2.86 3isaA1 ASN 110 HD21 -0.31 0.19 -0.19 -0.04 7.03 6.69 3isaA1 ASN 110 HD22 -0.80 0.15 -0.01 -0.04 7.74 7.05 3isaA1 PHE 111 H 0.18 0.46 0.36 -0.55 8.34 8.79 3isaA1 PHE 111 HA 0.05 0.38 1.14 -0.75 4.62 5.44 3isaA1 PHE 111 HB2 0.11 0.08 0.04 -0.04 3.15 3.35 3isaA1 PHE 111 HB3 0.13 -0.01 0.01 -0.04 3.06 3.16 3isaA1 PHE 111 HD2 0.06 -0.01 -0.07 -0.04 7.28 7.22 3isaA1 PHE 111 HE2 0.02 0.01 -0.13 -0.04 7.38 7.24 3isaA1 PHE 111 HZ -0.00 0.01 -0.11 -0.04 7.32 7.18 3isaA1 GLY 112 H 0.19 0.68 0.47 -0.55 8.43 9.22 3isaA1 GLY 112 HA2 0.12 0.04 0.46 -0.51 4.01 4.11 3isaA1 GLY 112 HA3 0.22 0.01 0.30 -0.51 4.01 4.02 3isaA1 ALA 113 H 0.18 0.09 0.26 -0.55 8.40 8.38 3isaA1 ALA 113 HA 0.12 0.09 0.36 -0.75 4.34 4.15 3isaA1 ALA 113 HB3 0.13 0.01 0.12 -0.04 1.41 1.64 3isaA1 GLY 114 H 0.19 0.36 -0.16 -0.55 8.43 8.28 3isaA1 GLY 114 HA2 0.24 0.09 0.46 -0.51 4.01 4.29 3isaA1 GLY 114 HA3 0.24 0.16 0.20 -0.51 4.01 4.10 3isaA1 VAL 115 H 0.19 0.24 -0.48 -0.55 8.24 7.63 3isaA1 VAL 115 HA 0.29 0.08 0.40 -0.75 4.13 4.15 3isaA1 VAL 115 HB 0.10 0.12 -0.10 -0.04 2.12 2.20 3isaA1 VAL 115 HG13 0.13 0.01 -0.19 -0.04 0.97 0.89 3isaA1 VAL 115 HG23 0.11 -0.05 -0.29 -0.04 0.95 0.68 3isaA1 ASP 116 H 0.16 0.28 -0.27 -0.55 8.40 8.02 3isaA1 ASP 116 HA 0.16 0.10 0.34 -0.75 4.63 4.47 3isaA1 ASP 116 HB2 0.10 0.02 0.06 -0.04 2.71 2.84 3isaA1 ASP 116 HB3 0.08 -0.01 -0.07 -0.04 2.70 2.66 3isaA1 LEU 117 H 0.18 0.55 -0.17 -0.55 8.37 8.38 3isaA1 LEU 117 HA 0.00 0.05 0.45 -0.75 4.35 4.10 3isaA1 LEU 117 HB2 0.09 -0.04 0.08 -0.04 1.64 1.73 3isaA1 LEU 117 HB3 0.33 0.07 0.10 -0.04 1.64 2.10 3isaA1 LEU 117 HG 0.06 0.05 -0.28 -0.04 1.64 1.43 3isaA1 LEU 117 HD13 -0.34 -0.00 -0.05 -0.04 0.93 0.50 3isaA1 LEU 117 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 3isaA1 PHE 118 H 0.34 0.37 -0.29 -0.55 8.34 8.21 3isaA1 PHE 118 HA -0.26 0.00 0.38 -0.75 4.62 3.99 3isaA1 PHE 118 HB2 -0.36 -0.02 0.07 -0.04 3.15 2.81 3isaA1 PHE 118 HB3 -0.00 0.17 0.11 -0.04 3.06 3.29 3isaA1 PHE 118 HD2 -0.68 0.00 -0.15 -0.04 7.28 6.41 3isaA1 PHE 118 HE2 -0.46 0.04 -0.24 -0.04 7.38 6.68 3isaA1 PHE 118 HZ -0.09 -0.07 -0.36 -0.04 7.32 6.75 3isaA1 ALA 119 H 0.22 0.38 -0.26 -0.55 8.40 8.19 3isaA1 ALA 119 HA -0.16 0.10 0.22 -0.75 4.34 3.75 3isaA1 ALA 119 HB3 0.39 -0.04 -0.00 -0.04 1.41 1.72 3isaA1 ALA 120 H -0.01 0.29 -0.42 -0.55 8.40 7.71 3isaA1 ALA 120 HA -0.03 -0.02 0.40 -0.75 4.34 3.94 3isaA1 ALA 120 HB3 -0.07 -0.03 0.06 -0.04 1.41 1.33 3isaA1 CYS 121 H -0.19 0.30 -0.44 -0.55 8.50 7.62 3isaA1 CYS 121 HA -0.10 0.06 0.58 -0.75 4.58 4.37 3isaA1 CYS 121 HB2 -0.27 0.13 -0.04 -0.04 2.97 2.75 3isaA1 CYS 121 HB3 -0.06 -0.08 -0.36 -0.04 2.97 2.43 3isaA1 LYS 122 H -0.09 0.09 0.19 -0.55 8.42 8.06 3isaA1 LYS 122 HA -0.06 0.14 0.42 -0.75 4.32 4.07 3isaA1 LYS 122 HB2 -0.16 -0.06 0.28 -0.04 1.87 1.89 3isaA1 LYS 122 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 3isaA1 LYS 122 HG2 -0.15 0.06 0.14 -0.04 1.46 1.47 3isaA1 LYS 122 HG3 -0.29 0.01 0.12 -0.04 1.46 1.26 3isaA1 LYS 122 HD2 -0.12 -0.06 0.04 -0.04 1.69 1.50 3isaA1 LYS 122 HD3 -0.08 0.01 0.00 -0.04 1.68 1.57 3isaA1 LYS 122 HE2 -0.17 0.08 0.09 -0.04 2.99 2.95 3isaA1 LYS 122 HE3 -0.09 -0.14 0.03 -0.04 2.99 2.75 3isaA1 TRP 123 H 0.10 0.59 0.30 -0.55 7.97 8.41 3isaA1 TRP 123 HA -0.23 0.15 0.90 -0.75 4.62 4.68 3isaA1 TRP 123 HB2 -0.03 0.03 0.20 -0.04 3.23 3.39 3isaA1 TRP 123 HB3 -0.02 -0.08 0.01 -0.04 3.23 3.10 3isaA1 TRP 123 HD1 -0.12 0.10 -0.61 -0.04 7.22 6.54 3isaA1 TRP 123 HE1 -0.05 0.03 -0.04 -0.04 10.20 10.09 3isaA1 TRP 123 HE3 0.11 -0.05 -0.05 -0.04 7.59 7.57 3isaA1 TRP 123 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 3isaA1 TRP 123 HZ3 0.06 -0.05 -0.22 -0.04 7.13 6.87 3isaA1 TRP 123 HH2 0.03 0.00 -0.05 -0.04 7.19 7.13 3isaA1 ARG 124 H -0.39 0.19 0.18 -0.55 8.46 7.89 3isaA1 ARG 124 HA -0.37 0.00 1.10 -0.75 4.34 4.31 3isaA1 ARG 124 HB2 -0.59 0.00 0.13 -0.04 1.90 1.39 3isaA1 ARG 124 HB3 -1.34 -0.09 -0.02 -0.04 1.80 0.31 3isaA1 ARG 124 HG2 -0.91 0.00 -0.20 -0.04 1.67 0.51 3isaA1 ARG 124 HG3 -0.45 -0.01 -0.70 -0.04 1.67 0.48 3isaA1 ARG 124 HD2 -1.33 0.00 -0.23 -0.04 3.22 1.61 3isaA1 ARG 124 HD3 -0.57 0.00 -0.05 -0.04 3.22 2.57 3isaA1 TYR 125 H 0.11 0.72 0.43 -0.55 8.29 9.00 3isaA1 TYR 125 HA 0.08 0.17 0.99 -0.75 4.56 5.05 3isaA1 TYR 125 HB2 -0.17 -0.02 0.05 -0.04 3.06 2.89 3isaA1 TYR 125 HB3 0.08 0.02 0.05 -0.04 2.98 3.08 3isaA1 TYR 125 HD2 -0.01 0.04 -0.17 -0.04 7.15 6.97 3isaA1 TYR 125 HE2 0.03 0.04 -0.16 -0.04 6.85 6.71 3isaA1 CYS 126 H 0.33 0.43 0.35 -0.55 8.50 9.07 3isaA1 CYS 126 HA 0.36 0.26 0.84 -0.75 4.58 5.29 3isaA1 CYS 126 HB2 0.16 -0.05 0.05 -0.04 2.97 3.08 3isaA1 CYS 126 HB3 0.32 0.03 -0.18 -0.04 2.97 3.09 3isaA1 THR 127 H 0.37 0.40 0.31 -0.55 8.28 8.81 3isaA1 THR 127 HA 0.22 0.20 0.38 -0.75 4.39 4.44 3isaA1 THR 127 HB 0.07 -0.07 0.12 -0.04 4.32 4.40 3isaA1 THR 127 HG23 0.09 0.03 0.13 -0.04 1.22 1.43 3isaA1 PRO 128 HA 0.10 0.09 0.44 -0.51 4.44 4.56 3isaA1 PRO 128 HB2 0.04 0.03 -0.01 -0.04 2.28 2.29 3isaA1 PRO 128 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 3isaA1 PRO 128 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 3isaA1 PRO 128 HG3 0.08 0.12 -0.03 -0.04 2.03 2.16 3isaA1 PRO 128 HD2 0.05 0.05 0.13 -0.04 3.68 3.86 3isaA1 PRO 128 HD3 0.11 0.11 -0.15 -0.04 3.65 3.69 3isaA1 GLU 129 H 0.05 0.00 -0.42 -0.55 8.60 7.68 3isaA1 GLU 129 HA 0.01 0.20 0.67 -0.75 4.29 4.41 3isaA1 GLU 129 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 3isaA1 GLU 129 HB3 -0.00 0.05 0.12 -0.04 1.99 2.12 3isaA1 GLU 129 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 3isaA1 GLU 129 HG3 0.01 0.05 -0.13 -0.04 2.34 2.23 3isaA1 ALA 130 H 0.02 0.41 -0.28 -0.55 8.40 8.00 3isaA1 ALA 130 HA -0.17 0.10 0.45 -0.75 4.34 3.97 3isaA1 ALA 130 HB3 -0.19 -0.01 -0.03 -0.04 1.41 1.14 3isaA1 GLY 131 H -0.51 0.63 0.31 -0.55 8.43 8.31 3isaA1 GLY 131 HA2 -0.36 0.15 0.84 -0.51 4.01 4.13 3isaA1 GLY 131 HA3 -0.34 -0.01 0.31 -0.51 4.01 3.46 3isaA1 PHE 132 H -0.43 0.59 0.34 -0.55 8.34 8.28 3isaA1 PHE 132 HA -0.48 0.21 0.95 -0.75 4.62 4.56 3isaA1 PHE 132 HB2 -2.01 0.03 0.00 -0.04 3.15 1.14 3isaA1 PHE 132 HB3 -0.62 -0.04 -0.04 -0.04 3.06 2.31 3isaA1 PHE 132 HD2 -0.36 0.04 -0.17 -0.04 7.28 6.76 3isaA1 PHE 132 HE2 -0.51 -0.02 -0.24 -0.04 7.38 6.57 3isaA1 PHE 132 HZ -0.33 -0.01 -0.23 -0.04 7.32 6.71 3isaA1 ARG 133 H -0.23 0.40 0.26 -0.55 8.46 8.34 3isaA1 ARG 133 HA -0.05 0.21 0.40 -0.75 4.34 4.15 3isaA1 ARG 133 HB2 -0.08 0.02 -0.11 -0.04 1.90 1.70 3isaA1 ARG 133 HB3 0.11 -0.06 0.03 -0.04 1.80 1.83 3isaA1 ARG 133 HG2 0.12 -0.08 -0.41 -0.04 1.67 1.26 3isaA1 ARG 133 HG3 0.08 0.09 -0.60 -0.04 1.67 1.20 3isaA1 ARG 133 HD2 0.16 -0.07 -0.04 -0.04 3.22 3.23 3isaA1 ARG 133 HD3 0.32 -0.07 -0.07 -0.04 3.22 3.36 3isaA1 MET 134 H 0.01 0.38 -0.06 -0.55 8.47 8.25 3isaA1 MET 134 HA 0.04 -0.06 0.96 -0.75 4.52 4.71 3isaA1 MET 134 HB2 -0.14 0.09 0.14 -0.04 2.15 2.20 3isaA1 MET 134 HB3 -0.08 -0.04 0.10 -0.04 2.03 1.97 3isaA1 MET 134 HG2 -0.02 -0.00 -0.00 -0.04 2.63 2.56 3isaA1 MET 134 HG3 -0.07 -0.05 -0.28 -0.04 2.56 2.12 3isaA1 MET 134 HE3 -1.03 0.01 -0.12 -0.04 2.10 0.92 3isaA1 PRO 135 HA -0.05 0.31 0.66 -0.51 4.44 4.85 3isaA1 PRO 135 HB2 -0.16 0.06 0.07 -0.04 2.28 2.21 3isaA1 PRO 135 HB3 0.14 0.14 0.03 -0.04 2.02 2.29 3isaA1 PRO 135 HG2 0.02 0.00 -0.05 -0.04 2.03 1.97 3isaA1 PRO 135 HG3 0.27 0.09 -0.01 -0.04 2.03 2.34 3isaA1 PRO 135 HD2 0.12 -0.07 0.22 -0.04 3.68 3.90 3isaA1 PRO 135 HD3 0.22 0.25 -0.15 -0.04 3.65 3.93 3isaA1 GLY 136 H -0.17 0.05 -0.19 -0.55 8.43 7.58 3isaA1 GLY 136 HA2 -1.22 0.06 0.20 -0.51 4.01 2.55 3isaA1 GLY 136 HA3 -0.48 -0.00 0.27 -0.51 4.01 3.29 3isaA1 LEU 137 H -0.25 0.12 -0.30 -0.55 8.37 7.40 3isaA1 LEU 137 HA -0.22 0.08 0.45 -0.75 4.35 3.90 3isaA1 LEU 137 HB2 -0.11 0.08 0.05 -0.04 1.64 1.62 3isaA1 LEU 137 HB3 -0.09 0.05 0.00 -0.04 1.64 1.56 3isaA1 LEU 137 HG -0.12 -0.06 0.04 -0.04 1.64 1.45 3isaA1 LEU 137 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.82 3isaA1 LEU 137 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 3isaA1 LYS 138 H -0.25 0.47 -0.08 -0.55 8.42 8.01 3isaA1 LYS 138 HA -0.04 0.07 0.48 -0.75 4.32 4.07 3isaA1 LYS 138 HB2 -0.27 0.01 0.09 -0.04 1.87 1.65 3isaA1 LYS 138 HB3 0.09 -0.01 0.07 -0.04 1.79 1.89 3isaA1 LYS 138 HG2 -0.07 0.04 0.17 -0.04 1.46 1.55 3isaA1 LYS 138 HG3 0.10 -0.01 0.09 -0.04 1.46 1.60 3isaA1 LYS 138 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 3isaA1 LYS 138 HD3 0.01 0.07 -0.07 -0.04 1.68 1.65 3isaA1 LYS 138 HE2 0.10 0.01 0.04 -0.04 2.99 3.10 3isaA1 LYS 138 HE3 0.08 -0.03 0.04 -0.04 2.99 3.04 3isaA1 PHE 139 H -0.61 0.26 -0.31 -0.55 8.34 7.13 3isaA1 PHE 139 HA -0.02 0.27 0.92 -0.75 4.62 5.03 3isaA1 PHE 139 HB2 -0.10 -0.09 -0.10 -0.04 3.15 2.81 3isaA1 PHE 139 HB3 -0.09 0.13 -0.19 -0.04 3.06 2.87 3isaA1 PHE 139 HD2 -0.37 0.04 -0.07 -0.04 7.28 6.84 3isaA1 PHE 139 HE2 -0.26 -0.04 -0.07 -0.04 7.38 6.98 3isaA1 PHE 139 HZ 0.07 -0.11 -0.01 -0.04 7.32 7.24 3isaA1 GLY 140 H -0.15 0.45 -0.31 -0.55 8.43 7.88 3isaA1 GLY 140 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 3isaA1 GLY 140 HA3 0.06 0.11 0.43 -0.51 4.01 4.10 3isaA1 LEU 141 H -0.37 0.41 -0.26 -0.55 8.37 7.60 3isaA1 LEU 141 HA -0.01 0.08 0.35 -0.75 4.35 4.01 3isaA1 LEU 141 HB2 -0.02 0.09 -0.04 -0.04 1.64 1.62 3isaA1 LEU 141 HB3 -0.42 -0.16 -0.09 -0.04 1.64 0.93 3isaA1 LEU 141 HG -0.03 -0.06 -0.36 -0.04 1.64 1.15 3isaA1 LEU 141 HD13 0.14 0.02 -0.07 -0.04 0.93 0.97 3isaA1 LEU 141 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.84 3isaA1 VAL 142 H -0.05 0.21 0.06 -0.55 8.24 7.91 3isaA1 VAL 142 HA -0.06 0.16 0.84 -0.75 4.13 4.32 3isaA1 VAL 142 HB -0.04 0.08 0.05 -0.04 2.12 2.17 3isaA1 VAL 142 HG13 -0.03 -0.03 -0.09 -0.04 0.97 0.79 3isaA1 VAL 142 HG23 -0.05 0.08 -0.15 -0.04 0.95 0.79 3isaA1 LEU 143 H -0.04 0.32 -0.08 -0.55 8.37 8.03 3isaA1 LEU 143 HA 0.01 0.16 0.90 -0.75 4.35 4.66 3isaA1 LEU 143 HB2 0.01 0.06 -0.19 -0.04 1.64 1.48 3isaA1 LEU 143 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.54 3isaA1 LEU 143 HG 0.04 0.03 -0.32 -0.04 1.64 1.36 3isaA1 LEU 143 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 3isaA1 LEU 143 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.85 3isaA1 GLY 144 H 0.03 0.22 0.08 -0.55 8.43 8.21 3isaA1 GLY 144 HA2 0.07 0.08 0.27 -0.51 4.01 3.91 3isaA1 GLY 144 HA3 0.05 0.16 0.34 -0.51 4.01 4.05 3isaA1 THR 145 H 0.02 0.04 -0.54 -0.55 8.28 7.25 3isaA1 THR 145 HA 0.06 0.13 0.20 -0.75 4.39 4.02 3isaA1 THR 145 HB -0.01 -0.03 -0.02 -0.04 4.32 4.23 3isaA1 THR 145 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.08 3isaA1 ARG 146 H 0.01 0.07 -0.10 -0.55 8.46 7.88 3isaA1 ARG 146 HA -0.07 0.10 0.34 -0.75 4.34 3.95 3isaA1 ARG 146 HB2 -0.12 -0.05 0.02 -0.04 1.90 1.71 3isaA1 ARG 146 HB3 -0.67 0.10 -0.04 -0.04 1.80 1.14 3isaA1 ARG 146 HG2 -0.19 0.05 -0.03 -0.04 1.67 1.46 3isaA1 ARG 146 HG3 -0.11 -0.07 -0.03 -0.04 1.67 1.43 3isaA1 ARG 146 HD2 -0.24 -0.02 -0.05 -0.04 3.22 2.87 3isaA1 ARG 146 HD3 -0.54 0.06 -0.04 -0.04 3.22 2.66 3isaA1 ARG 147 H 0.13 -0.03 -0.34 -0.55 8.46 7.66 3isaA1 ARG 147 HA 0.17 0.12 0.40 -0.75 4.34 4.28 3isaA1 ARG 147 HB2 0.12 -0.07 0.02 -0.04 1.90 1.93 3isaA1 ARG 147 HB3 0.11 0.19 -0.08 -0.04 1.80 1.98 3isaA1 ARG 147 HG2 0.09 0.10 -0.02 -0.04 1.67 1.80 3isaA1 ARG 147 HG3 0.16 -0.19 -0.05 -0.04 1.67 1.55 3isaA1 ARG 147 HD2 0.02 0.19 -0.05 -0.04 3.22 3.35 3isaA1 ARG 147 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 3isaA1 PHE 148 H 0.22 0.47 -0.15 -0.55 8.34 8.32 3isaA1 PHE 148 HA 0.05 0.13 0.44 -0.75 4.62 4.50 3isaA1 PHE 148 HB2 0.00 0.01 0.03 -0.04 3.15 3.16 3isaA1 PHE 148 HB3 -0.04 0.03 0.06 -0.04 3.06 3.07 3isaA1 PHE 148 HD2 -0.10 0.02 -0.07 -0.04 7.28 7.10 3isaA1 PHE 148 HE2 -0.95 0.01 -0.09 -0.04 7.38 6.31 3isaA1 PHE 148 HZ -1.01 -0.00 -0.13 -0.04 7.32 6.13 3isaA1 ARG 149 H 0.07 0.49 -0.10 -0.55 8.46 8.37 3isaA1 ARG 149 HA -0.18 -0.01 0.30 -0.75 4.34 3.70 3isaA1 ARG 149 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.84 3isaA1 ARG 149 HB3 -0.04 0.15 0.13 -0.04 1.80 2.00 3isaA1 ARG 149 HG2 -0.07 0.01 -0.35 -0.04 1.67 1.21 3isaA1 ARG 149 HG3 -0.06 -0.12 -0.12 -0.04 1.67 1.32 3isaA1 ARG 149 HD2 -0.06 -0.04 -0.06 -0.04 3.22 3.02 3isaA1 ARG 149 HD3 -0.06 -0.04 -0.06 -0.04 3.22 3.02 3isaA1 ASP 150 H 0.00 0.52 -0.21 -0.55 8.40 8.16 3isaA1 ASP 150 HA -0.02 -0.06 0.31 -0.75 4.63 4.10 3isaA1 ASP 150 HB2 0.06 0.15 0.13 -0.04 2.71 3.01 3isaA1 ASP 150 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 3isaA1 ILE 151 H -0.07 0.26 -0.39 -0.55 8.25 7.50 3isaA1 ILE 151 HA -0.06 0.10 0.55 -0.75 4.18 4.02 3isaA1 ILE 151 HB -0.07 -0.01 0.18 -0.04 1.89 1.95 3isaA1 ILE 151 HG12 -0.02 0.04 0.03 -0.04 1.49 1.50 3isaA1 ILE 151 HG13 0.03 0.05 0.06 -0.04 1.21 1.31 3isaA1 ILE 151 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 3isaA1 ILE 151 HD13 0.14 0.02 0.01 -0.04 0.88 1.01 3isaA1 VAL 152 H -0.38 0.43 0.07 -0.55 8.24 7.81 3isaA1 VAL 152 HA -0.19 0.38 0.57 -0.75 4.13 4.14 3isaA1 VAL 152 HB -0.36 -0.10 0.08 -0.04 2.12 1.69 3isaA1 VAL 152 HG13 -0.49 0.02 -0.16 -0.04 0.97 0.30 3isaA1 VAL 152 HG23 -0.88 0.05 -0.17 -0.04 0.95 -0.09 3isaA1 GLY 153 H -0.18 0.62 -0.11 -0.55 8.43 8.21 3isaA1 GLY 153 HA2 -0.09 0.08 0.36 -0.51 4.01 3.85 3isaA1 GLY 153 HA3 -0.10 0.09 0.70 -0.51 4.01 4.19 3isaA1 ALA 154 H -0.07 0.22 0.13 -0.55 8.40 8.14 3isaA1 ALA 154 HA -0.07 0.06 0.34 -0.75 4.34 3.93 3isaA1 ALA 154 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 3isaA1 ASP 155 H -0.06 0.13 -0.15 -0.55 8.40 7.77 3isaA1 ASP 155 HA -0.04 0.00 0.42 -0.75 4.63 4.26 3isaA1 ASP 155 HB2 -0.05 0.00 0.11 -0.04 2.71 2.73 3isaA1 ASP 155 HB3 -0.04 0.00 -0.00 -0.04 2.70 2.61 3isaA1 GLN 156 H -0.10 0.28 -0.15 -0.55 8.47 7.95 3isaA1 GLN 156 HA -0.08 0.01 0.41 -0.75 4.36 3.96 3isaA1 GLN 156 HB2 -0.16 0.34 0.08 -0.04 2.15 2.37 3isaA1 GLN 156 HB3 -0.21 -0.00 -0.06 -0.04 2.02 1.71 3isaA1 GLN 156 HG2 -0.08 -0.07 0.01 -0.04 2.40 2.22 3isaA1 GLN 156 HG3 -0.11 0.11 0.04 -0.04 2.39 2.40 3isaA1 GLN 156 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 3isaA1 GLN 156 HE22 -0.05 0.03 -0.04 -0.04 7.69 7.59 3isaA1 ALA 157 H -0.14 0.61 -0.28 -0.55 8.40 8.04 3isaA1 ALA 157 HA 0.07 0.03 0.37 -0.75 4.34 4.06 3isaA1 ALA 157 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.31 3isaA1 LEU 158 H -0.03 0.65 -0.14 -0.55 8.37 8.29 3isaA1 LEU 158 HA -0.00 -0.02 0.48 -0.75 4.35 4.05 3isaA1 LEU 158 HB2 -0.02 0.02 0.12 -0.04 1.64 1.73 3isaA1 LEU 158 HB3 -0.02 0.11 0.17 -0.04 1.64 1.86 3isaA1 LEU 158 HG -0.01 -0.00 -0.21 -0.04 1.64 1.38 3isaA1 LEU 158 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 3isaA1 LEU 158 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 3isaA1 SER 159 H -0.03 0.49 -0.11 -0.55 8.46 8.27 3isaA1 SER 159 HA -0.01 0.00 0.35 -0.75 4.49 4.08 3isaA1 SER 159 HB2 -0.02 0.00 0.08 -0.04 3.95 3.96 3isaA1 SER 159 HB3 -0.04 0.10 0.16 -0.04 3.93 4.10 3isaA1 ILE 160 H 0.00 0.48 -0.28 -0.55 8.25 7.90 3isaA1 ILE 160 HA 0.03 0.12 0.59 -0.75 4.18 4.15 3isaA1 ILE 160 HB 0.08 0.06 0.10 -0.04 1.89 2.10 3isaA1 ILE 160 HG12 -0.05 0.03 -0.12 -0.04 1.49 1.31 3isaA1 ILE 160 HG13 -0.07 -0.06 -0.12 -0.04 1.21 0.92 3isaA1 ILE 160 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.68 3isaA1 ILE 160 HD13 -0.53 -0.01 -0.12 -0.04 0.88 0.18 3isaA1 LEU 161 H 0.04 0.89 0.17 -0.55 8.37 8.91 3isaA1 LEU 161 HA -0.03 0.05 0.48 -0.75 4.35 4.09 3isaA1 LEU 161 HB2 0.02 0.08 0.09 -0.04 1.64 1.79 3isaA1 LEU 161 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.56 3isaA1 LEU 161 HG 0.09 0.07 0.08 -0.04 1.64 1.84 3isaA1 LEU 161 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.91 3isaA1 LEU 161 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.63 3isaA1 GLY 162 H 0.00 0.48 -0.03 -0.55 8.43 8.33 3isaA1 GLY 162 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.77 3isaA1 GLY 162 HA3 -0.00 0.11 0.29 -0.51 4.01 3.89 3isaA1 SER 163 H 0.01 0.21 -0.48 -0.55 8.46 7.65 3isaA1 SER 163 HA 0.01 0.22 0.85 -0.75 4.49 4.81 3isaA1 SER 163 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 3isaA1 SER 163 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 3isaA1 ALA 164 H -0.01 0.47 -0.27 -0.55 8.40 8.05 3isaA1 ALA 164 HA -0.02 0.04 0.44 -0.75 4.34 4.06 3isaA1 ALA 164 HB3 -0.03 -0.04 0.11 -0.04 1.41 1.40 3isaA1 ARG 165 H 0.04 0.46 -0.02 -0.55 8.46 8.39 3isaA1 ARG 165 HA 0.07 0.16 0.69 -0.75 4.34 4.51 3isaA1 ARG 165 HB2 0.07 -0.07 0.12 -0.04 1.90 1.97 3isaA1 ARG 165 HB3 0.05 0.07 -0.06 -0.04 1.80 1.81 3isaA1 ARG 165 HG2 0.05 0.08 0.12 -0.04 1.67 1.87 3isaA1 ARG 165 HG3 0.10 -0.02 -0.16 -0.04 1.67 1.55 3isaA1 ARG 165 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 3isaA1 ARG 165 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 3isaA1 ALA 166 H 0.08 0.10 0.18 -0.55 8.40 8.20 3isaA1 ALA 166 HA 0.02 0.18 0.82 -0.75 4.34 4.61 3isaA1 ALA 166 HB3 0.01 -0.02 0.09 -0.04 1.41 1.46 3isaA1 PHE 167 H -0.20 0.67 0.37 -0.55 8.34 8.63 3isaA1 PHE 167 HA 0.05 0.06 0.43 -0.75 4.62 4.40 3isaA1 PHE 167 HB2 0.07 -0.08 0.04 -0.04 3.15 3.14 3isaA1 PHE 167 HB3 0.03 0.13 -0.01 -0.04 3.06 3.17 3isaA1 PHE 167 HD2 0.04 0.08 -0.23 -0.04 7.28 7.13 3isaA1 PHE 167 HE2 -0.35 -0.02 -0.17 -0.04 7.38 6.79 3isaA1 PHE 167 HZ -1.00 0.03 -0.15 -0.04 7.32 6.16 3isaA1 ASP 168 H 0.18 0.08 0.11 -0.55 8.40 8.23 3isaA1 ASP 168 HA 0.01 0.26 0.84 -0.75 4.63 4.99 3isaA1 ASP 168 HB2 0.04 0.04 0.23 -0.04 2.71 2.98 3isaA1 ASP 168 HB3 0.03 0.07 0.08 -0.04 2.70 2.84 3isaA1 ALA 169 H 0.09 0.35 0.17 -0.55 8.40 8.46 3isaA1 ALA 169 HA 0.33 0.07 0.22 -0.75 4.34 4.21 3isaA1 ALA 169 HB3 0.13 0.07 0.04 -0.04 1.41 1.60 3isaA1 ASP 170 H 0.11 0.12 -0.05 -0.55 8.40 8.03 3isaA1 ASP 170 HA 0.10 0.11 0.44 -0.75 4.63 4.53 3isaA1 ASP 170 HB2 0.08 -0.05 0.09 -0.04 2.71 2.78 3isaA1 ASP 170 HB3 0.07 0.06 -0.03 -0.04 2.70 2.76 3isaA1 GLU 171 H 0.15 0.04 -0.26 -0.55 8.60 7.98 3isaA1 GLU 171 HA 0.08 0.07 0.43 -0.75 4.29 4.12 3isaA1 GLU 171 HB2 0.13 -0.03 0.08 -0.04 2.09 2.23 3isaA1 GLU 171 HB3 0.28 0.06 0.03 -0.04 1.99 2.33 3isaA1 GLU 171 HG2 0.00 0.04 -0.22 -0.04 2.34 2.12 3isaA1 GLU 171 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 3isaA1 ALA 172 H 0.34 0.51 -0.25 -0.55 8.40 8.46 3isaA1 ALA 172 HA 0.28 0.02 0.22 -0.75 4.34 4.11 3isaA1 ALA 172 HB3 0.47 0.04 -0.10 -0.04 1.41 1.78 3isaA1 ARG 173 H 0.16 0.48 -0.28 -0.55 8.46 8.27 3isaA1 ARG 173 HA 0.06 0.18 0.43 -0.75 4.34 4.26 3isaA1 ARG 173 HB2 0.10 -0.05 -0.02 -0.04 1.90 1.90 3isaA1 ARG 173 HB3 0.08 0.04 0.11 -0.04 1.80 1.99 3isaA1 ARG 173 HG2 0.03 0.03 -0.15 -0.04 1.67 1.53 3isaA1 ARG 173 HG3 0.03 0.15 -0.12 -0.04 1.67 1.68 3isaA1 ARG 173 HD2 0.04 0.05 -0.01 -0.04 3.22 3.26 3isaA1 ARG 173 HD3 0.07 -0.24 -0.01 -0.04 3.22 3.00 3isaA1 ARG 174 H 0.07 0.44 -0.07 -0.55 8.46 8.34 3isaA1 ARG 174 HA 0.01 0.00 0.39 -0.75 4.34 3.99 3isaA1 ARG 174 HB2 0.04 0.00 0.23 -0.04 1.90 2.13 3isaA1 ARG 174 HB3 0.01 0.00 0.00 -0.04 1.80 1.77 3isaA1 ARG 174 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 3isaA1 ARG 174 HG3 0.03 -0.01 0.06 -0.04 1.67 1.70 3isaA1 ARG 174 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.16 3isaA1 ARG 174 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.12 3isaA1 ILE 175 H 0.01 0.53 -0.18 -0.55 8.25 8.06 3isaA1 ILE 175 HA -0.06 0.12 0.57 -0.75 4.18 4.06 3isaA1 ILE 175 HB -0.16 0.00 0.13 -0.04 1.89 1.82 3isaA1 ILE 175 HG12 -0.02 0.16 -0.01 -0.04 1.49 1.58 3isaA1 ILE 175 HG13 -0.07 0.01 -0.26 -0.04 1.21 0.85 3isaA1 ILE 175 HG23 -0.08 0.00 -0.02 -0.04 0.93 0.79 3isaA1 ILE 175 HD13 -0.43 -0.04 -0.14 -0.04 0.88 0.22 3isaA1 GLY 176 H 0.00 0.30 -0.50 -0.55 8.43 7.70 3isaA1 GLY 176 HA2 -0.04 0.09 0.27 -0.51 4.01 3.83 3isaA1 GLY 176 HA3 -0.05 0.11 0.44 -0.51 4.01 4.01 3isaA1 PHE 177 H 0.13 0.32 -0.08 -0.55 8.34 8.16 3isaA1 PHE 177 HA -0.08 0.14 0.37 -0.75 4.62 4.29 3isaA1 PHE 177 HB2 -0.06 -0.03 -0.06 -0.04 3.15 2.95 3isaA1 PHE 177 HB3 0.05 -0.10 -0.03 -0.04 3.06 2.94 3isaA1 PHE 177 HD2 -0.07 0.01 -0.13 -0.04 7.28 7.05 3isaA1 PHE 177 HE2 -0.21 -0.04 -0.10 -0.04 7.38 6.99 3isaA1 PHE 177 HZ 0.21 0.02 -0.10 -0.04 7.32 7.41 3isaA1 VAL 178 H 0.06 0.25 -0.24 -0.55 8.24 7.76 3isaA1 VAL 178 HA -0.24 0.25 0.68 -0.75 4.13 4.06 3isaA1 VAL 178 HB 0.01 0.03 0.01 -0.04 2.12 2.13 3isaA1 VAL 178 HG13 0.23 -0.03 -0.39 -0.04 0.97 0.74 3isaA1 VAL 178 HG23 0.13 -0.05 -0.41 -0.04 0.95 0.58 3isaA1 ARG 179 H -0.46 0.62 0.31 -0.55 8.46 8.38 3isaA1 ARG 179 HA -0.26 0.13 0.55 -0.75 4.34 4.00 3isaA1 ARG 179 HB2 -1.25 -0.00 0.14 -0.04 1.90 0.75 3isaA1 ARG 179 HB3 -0.49 -0.04 -0.00 -0.04 1.80 1.23 3isaA1 ARG 179 HG2 -0.50 0.04 0.08 -0.04 1.67 1.24 3isaA1 ARG 179 HG3 -0.49 0.05 0.12 -0.04 1.67 1.31 3isaA1 ARG 179 HD2 -0.90 0.09 0.11 -0.04 3.22 2.48 3isaA1 ARG 179 HD3 -0.89 -0.10 0.03 -0.04 3.22 2.22 3isaA1 ASP 180 H -0.14 0.26 0.07 -0.55 8.40 8.04 3isaA1 ASP 180 HA 0.06 0.10 0.38 -0.75 4.63 4.42 3isaA1 ASP 180 HB2 0.13 0.14 -0.26 -0.04 2.71 2.69 3isaA1 ASP 180 HB3 0.36 -0.08 -0.22 -0.04 2.70 2.72 3isaA1 CYS 181 H 0.12 0.19 0.09 -0.55 8.50 8.36 3isaA1 CYS 181 HA 0.22 0.30 0.84 -0.75 4.58 5.19 3isaA1 CYS 181 HB2 0.11 -0.01 0.14 -0.04 2.97 3.17 3isaA1 CYS 181 HB3 0.14 -0.07 -0.09 -0.04 2.97 2.91 3isaA1 ALA 182 H 0.33 0.73 0.14 -0.55 8.40 9.05 3isaA1 ALA 182 HA 0.16 0.08 0.86 -0.75 4.34 4.69 3isaA1 ALA 182 HB3 0.26 0.01 -0.16 -0.04 1.41 1.48 3isaA1 ALA 183 H 0.06 0.16 0.13 -0.55 8.40 8.20 3isaA1 ALA 183 HA -0.10 0.04 0.55 -0.75 4.34 4.08 3isaA1 ALA 183 HB3 -0.07 0.02 0.14 -0.04 1.41 1.45 3isaA1 GLN 184 H -0.55 0.15 0.17 -0.55 8.47 7.69 3isaA1 GLN 184 HA -2.36 0.14 0.31 -0.75 4.36 1.69 3isaA1 GLN 184 HB2 -0.56 -0.00 0.08 -0.04 2.15 1.62 3isaA1 GLN 184 HB3 -0.82 0.07 0.07 -0.04 2.02 1.30 3isaA1 GLN 184 HG2 -2.70 0.07 -0.00 -0.04 2.40 -0.27 3isaA1 GLN 184 HG3 -0.85 -0.09 0.11 -0.04 2.39 1.52 3isaA1 GLN 184 HE21 -0.55 0.09 -0.01 -0.04 6.97 6.45 3isaA1 GLN 184 HE22 -0.43 -0.09 0.02 -0.04 7.69 7.16 3isaA1 ALA 185 H -0.25 0.02 -0.30 -0.55 8.40 7.32 3isaA1 ALA 185 HA -0.10 0.12 0.46 -0.75 4.34 4.06 3isaA1 ALA 185 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 3isaA1 GLN 186 H -0.06 0.39 -0.31 -0.55 8.47 7.94 3isaA1 GLN 186 HA 0.04 0.10 0.55 -0.75 4.36 4.30 3isaA1 GLN 186 HB2 0.16 0.20 -0.05 -0.04 2.15 2.42 3isaA1 GLN 186 HB3 0.09 -0.02 -0.04 -0.04 2.02 2.00 3isaA1 GLN 186 HG2 0.03 0.03 -0.01 -0.04 2.40 2.42 3isaA1 GLN 186 HG3 0.03 -0.10 -0.00 -0.04 2.39 2.28 3isaA1 GLN 186 HE21 0.06 0.05 -0.05 -0.04 6.97 7.00 3isaA1 GLN 186 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 3isaA1 TRP 187 H 0.14 0.37 -0.44 -0.55 7.97 7.49 3isaA1 TRP 187 HA -0.08 -0.00 0.12 -0.75 4.62 3.91 3isaA1 TRP 187 HB2 -0.00 0.21 0.11 -0.04 3.23 3.50 3isaA1 TRP 187 HB3 0.01 -0.02 -0.07 -0.04 3.23 3.11 3isaA1 TRP 187 HD1 -0.06 -0.10 -0.32 -0.04 7.22 6.71 3isaA1 TRP 187 HE1 0.06 0.36 -0.27 -0.04 10.20 10.31 3isaA1 TRP 187 HE3 0.04 0.03 -0.06 -0.04 7.59 7.55 3isaA1 TRP 187 HZ2 0.12 0.06 -0.15 -0.04 7.44 7.44 3isaA1 TRP 187 HZ3 0.04 0.05 -0.09 -0.04 7.13 7.09 3isaA1 TRP 187 HH2 0.17 -0.05 -0.48 -0.04 7.19 6.78 3isaA1 PRO 188 HA 0.10 0.05 0.47 -0.51 4.44 4.55 3isaA1 PRO 188 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 3isaA1 PRO 188 HB3 0.05 0.03 0.02 -0.04 2.02 2.09 3isaA1 PRO 188 HG2 0.04 0.07 0.02 -0.04 2.03 2.12 3isaA1 PRO 188 HG3 0.08 0.02 0.02 -0.04 2.03 2.11 3isaA1 PRO 188 HD2 0.08 0.23 -0.21 -0.04 3.68 3.73 3isaA1 PRO 188 HD3 0.16 0.16 0.07 -0.04 3.65 4.00 3isaA1 ALA 189 H 0.07 0.26 -0.30 -0.55 8.40 7.88 3isaA1 ALA 189 HA 0.04 0.04 0.39 -0.75 4.34 4.07 3isaA1 ALA 189 HB3 0.03 0.04 0.05 -0.04 1.41 1.50 3isaA1 LEU 190 H 0.03 0.41 -0.16 -0.55 8.37 8.10 3isaA1 LEU 190 HA 0.00 0.04 0.43 -0.75 4.35 4.06 3isaA1 LEU 190 HB2 -0.17 0.09 0.02 -0.04 1.64 1.54 3isaA1 LEU 190 HB3 -0.39 -0.02 -0.06 -0.04 1.64 1.13 3isaA1 LEU 190 HG -0.09 0.20 -0.09 -0.04 1.64 1.62 3isaA1 LEU 190 HD13 -0.79 -0.02 -0.19 -0.04 0.93 -0.11 3isaA1 LEU 190 HD23 -0.20 -0.01 -0.10 -0.04 0.89 0.55 3isaA1 ILE 191 H 0.05 0.58 -0.15 -0.55 8.25 8.18 3isaA1 ILE 191 HA 0.07 0.03 0.37 -0.75 4.18 3.89 3isaA1 ILE 191 HB 0.07 0.09 0.08 -0.04 1.89 2.09 3isaA1 ILE 191 HG12 0.05 -0.02 -0.10 -0.04 1.49 1.37 3isaA1 ILE 191 HG13 0.03 0.04 -0.06 -0.04 1.21 1.18 3isaA1 ILE 191 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.74 3isaA1 ILE 191 HD13 0.11 -0.02 -0.19 -0.04 0.88 0.73 3isaA1 ASP 192 H 0.06 0.53 -0.14 -0.55 8.40 8.30 3isaA1 ASP 192 HA 0.05 0.00 0.41 -0.75 4.63 4.33 3isaA1 ASP 192 HB2 0.05 0.17 0.17 -0.04 2.71 3.06 3isaA1 ASP 192 HB3 0.05 -0.03 -0.04 -0.04 2.70 2.64 3isaA1 ALA 193 H 0.09 0.46 -0.24 -0.55 8.40 8.17 3isaA1 ALA 193 HA 0.12 0.01 0.39 -0.75 4.34 4.10 3isaA1 ALA 193 HB3 0.17 0.03 0.08 -0.04 1.41 1.64 3isaA1 ALA 194 H 0.20 0.53 -0.16 -0.55 8.40 8.42 3isaA1 ALA 194 HA -0.06 0.01 0.38 -0.75 4.34 3.91 3isaA1 ALA 194 HB3 0.10 0.01 0.03 -0.04 1.41 1.50 3isaA1 ALA 195 H 0.03 0.67 -0.16 -0.55 8.40 8.39 3isaA1 ALA 195 HA -0.04 0.06 0.37 -0.75 4.34 3.97 3isaA1 ALA 195 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 3isaA1 GLU 196 H 0.04 0.50 -0.20 -0.55 8.60 8.39 3isaA1 GLU 196 HA 0.01 0.01 0.43 -0.75 4.29 3.99 3isaA1 GLU 196 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 3isaA1 GLU 196 HB3 0.07 0.13 0.16 -0.04 1.99 2.31 3isaA1 GLU 196 HG2 0.04 0.01 -0.18 -0.04 2.34 2.18 3isaA1 GLU 196 HG3 0.03 -0.03 0.01 -0.04 2.34 2.30 3isaA1 ALA 197 H 0.03 0.56 -0.08 -0.55 8.40 8.37 3isaA1 ALA 197 HA 0.04 -0.01 0.43 -0.75 4.34 4.04 3isaA1 ALA 197 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 3isaA1 ALA 198 H -0.14 0.60 -0.11 -0.55 8.40 8.21 3isaA1 ALA 198 HA -0.13 -0.01 0.37 -0.75 4.34 3.81 3isaA1 ALA 198 HB3 -0.13 0.03 0.01 -0.04 1.41 1.28 3isaA1 THR 199 H -0.04 0.42 -0.26 -0.55 8.28 7.85 3isaA1 THR 199 HA -0.05 0.18 0.63 -0.75 4.39 4.39 3isaA1 THR 199 HB -0.02 -0.09 0.17 -0.04 4.32 4.34 3isaA1 THR 199 HG23 -0.03 -0.00 0.06 -0.04 1.22 1.21 3isaA1 ALA 200 H -0.03 0.44 -0.43 -0.55 8.40 7.83 3isaA1 ALA 200 HA -0.01 -0.00 0.49 -0.75 4.34 4.06 3isaA1 ALA 200 HB3 0.01 0.00 0.13 -0.04 1.41 1.50 3isaA1 LEU 201 H -0.04 0.32 -0.19 -0.55 8.37 7.90 3isaA1 LEU 201 HA -0.03 0.11 0.93 -0.75 4.35 4.61 3isaA1 LEU 201 HB2 -0.07 0.10 -0.00 -0.04 1.64 1.62 3isaA1 LEU 201 HB3 -0.05 -0.14 0.03 -0.04 1.64 1.44 3isaA1 LEU 201 HG -0.02 0.03 -0.14 -0.04 1.64 1.47 3isaA1 LEU 201 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3isaA1 LEU 201 HD23 -0.01 0.04 -0.12 -0.04 0.89 0.76 3isaA1 ASP 202 H -0.04 0.03 0.16 -0.55 8.40 8.00 3isaA1 ASP 202 HA -0.05 0.26 0.59 -0.75 4.63 4.68 3isaA1 ASP 202 HB2 -0.04 0.06 0.18 -0.04 2.71 2.88 3isaA1 ASP 202 HB3 -0.03 0.06 0.14 -0.04 2.70 2.83 3isaA1 PRO 203 HA -0.12 0.20 0.39 -0.51 4.44 4.40 3isaA1 PRO 203 HB2 -0.08 -0.07 0.11 -0.04 2.28 2.20 3isaA1 PRO 203 HB3 -0.11 0.14 0.11 -0.04 2.02 2.12 3isaA1 PRO 203 HG2 -0.06 0.03 0.13 -0.04 2.03 2.09 3isaA1 PRO 203 HG3 -0.08 0.21 0.16 -0.04 2.03 2.28 3isaA1 PRO 203 HD2 -0.05 0.01 0.24 -0.04 3.68 3.84 3isaA1 PRO 203 HD3 -0.05 0.21 0.29 -0.04 3.65 4.05 3isaA1 ALA 204 H -0.06 0.10 -0.11 -0.55 8.40 7.78 3isaA1 ALA 204 HA -0.07 0.12 0.42 -0.75 4.34 4.06 3isaA1 ALA 204 HB3 -0.04 0.01 0.08 -0.04 1.41 1.41 3isaA1 THR 205 H -0.06 0.09 -0.18 -0.55 8.28 7.58 3isaA1 THR 205 HA -0.05 0.04 0.48 -0.75 4.39 4.10 3isaA1 THR 205 HB -0.06 0.07 0.12 -0.04 4.32 4.41 3isaA1 THR 205 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 3isaA1 ARG 206 H -0.12 0.65 -0.09 -0.55 8.46 8.34 3isaA1 ARG 206 HA -0.22 -0.02 0.48 -0.75 4.34 3.83 3isaA1 ARG 206 HB2 -0.17 0.01 0.02 -0.04 1.90 1.72 3isaA1 ARG 206 HB3 -0.22 0.07 0.11 -0.04 1.80 1.71 3isaA1 ARG 206 HG2 -0.70 0.26 -0.06 -0.04 1.67 1.12 3isaA1 ARG 206 HG3 -0.37 -0.14 0.08 -0.04 1.67 1.20 3isaA1 ARG 206 HD2 -0.13 -0.14 0.18 -0.04 3.22 3.09 3isaA1 ARG 206 HD3 -0.14 0.21 0.18 -0.04 3.22 3.44 3isaA1 ALA 207 H -0.19 0.49 -0.14 -0.55 8.40 8.02 3isaA1 ALA 207 HA -0.21 0.10 0.45 -0.75 4.34 3.91 3isaA1 ALA 207 HB3 -0.11 0.01 0.16 -0.04 1.41 1.42 3isaA1 THR 208 H -0.09 0.50 -0.09 -0.55 8.28 8.06 3isaA1 THR 208 HA -0.03 -0.03 0.44 -0.75 4.39 4.01 3isaA1 THR 208 HB -0.04 0.08 0.21 -0.04 4.32 4.53 3isaA1 THR 208 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.08 3isaA1 LEU 209 H -0.06 0.69 -0.04 -0.55 8.37 8.42 3isaA1 LEU 209 HA 0.01 -0.05 0.44 -0.75 4.35 4.00 3isaA1 LEU 209 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.69 3isaA1 LEU 209 HB3 -0.02 0.19 0.19 -0.04 1.64 1.96 3isaA1 LEU 209 HG 0.12 0.03 -0.23 -0.04 1.64 1.52 3isaA1 LEU 209 HD13 0.03 -0.03 0.04 -0.04 0.93 0.93 3isaA1 LEU 209 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 3isaA1 HIS 210 H 0.01 0.64 -0.11 -0.55 8.41 8.41 3isaA1 HIS 210 HA -0.03 -0.02 0.41 -0.75 4.63 4.23 3isaA1 HIS 210 HB2 -0.05 0.08 0.16 -0.04 3.26 3.42 3isaA1 HIS 210 HB3 -0.05 0.04 -0.01 -0.04 3.20 3.15 3isaA1 HIS 210 HD2 -0.05 -0.19 -0.05 -0.04 6.97 6.63 3isaA1 HIS 210 HE1 -0.13 -0.11 -0.84 -0.04 7.75 6.64 3isaA1 ARG 211 H 0.04 0.55 -0.10 -0.55 8.46 8.40 3isaA1 ARG 211 HA 0.02 0.00 0.43 -0.75 4.34 4.03 3isaA1 ARG 211 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 3isaA1 ARG 211 HB3 0.00 0.00 0.20 -0.04 1.80 1.96 3isaA1 ARG 211 HG2 0.00 0.02 -0.23 -0.04 1.67 1.41 3isaA1 ARG 211 HG3 0.00 -0.06 0.04 -0.04 1.67 1.60 3isaA1 ARG 211 HD2 -0.00 -0.07 -0.02 -0.04 3.22 3.09 3isaA1 ARG 211 HD3 0.00 0.00 0.00 -0.04 3.22 3.18 3isaA1 VAL 212 H 0.02 0.66 -0.04 -0.55 8.24 8.32 3isaA1 VAL 212 HA 0.00 -0.02 0.42 -0.75 4.13 3.78 3isaA1 VAL 212 HB 0.01 0.12 0.19 -0.04 2.12 2.40 3isaA1 VAL 212 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.87 3isaA1 VAL 212 HG23 -0.00 -0.02 0.04 -0.04 0.95 0.94 3isaA1 LEU 213 H 0.02 0.52 -0.16 -0.55 8.37 8.21 3isaA1 LEU 213 HA 0.00 0.02 0.43 -0.75 4.35 4.04 3isaA1 LEU 213 HB2 0.01 0.11 0.11 -0.04 1.64 1.82 3isaA1 LEU 213 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 3isaA1 LEU 213 HG 0.03 0.14 0.05 -0.04 1.64 1.82 3isaA1 LEU 213 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.86 3isaA1 LEU 213 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 3isaA1 ARG 214 H -0.01 0.40 -0.14 -0.55 8.46 8.15 3isaA1 ARG 214 HA -0.04 0.00 0.40 -0.75 4.34 3.94 3isaA1 ARG 214 HB2 -0.04 0.00 0.11 -0.04 1.90 1.93 3isaA1 ARG 214 HB3 -0.03 0.02 0.09 -0.04 1.80 1.84 3isaA1 ARG 214 HG2 -0.09 -0.18 -0.49 -0.04 1.67 0.86 3isaA1 ARG 214 HG3 -0.08 0.00 -0.06 -0.04 1.67 1.49 3isaA1 ARG 214 HD2 -0.05 0.00 -0.05 -0.04 3.22 3.08 3isaA1 ARG 214 HD3 -0.04 0.00 -0.09 -0.04 3.22 3.04 3isaA1 ASP 215 H -0.05 0.19 0.13 -0.55 8.40 8.12 3isaA1 ASP 215 HA -0.02 0.15 0.71 -0.75 4.63 4.71 3isaA1 ASP 215 HB2 0.02 0.11 0.11 -0.04 2.71 2.91 3isaA1 ASP 215 HB3 0.03 -0.04 0.20 -0.04 2.70 2.85 3isaA1 ASP 216 H -0.06 0.31 0.03 -0.55 8.40 8.14 3isaA1 ASP 216 HA -0.23 0.08 0.55 -0.75 4.63 4.28 3isaA1 ASP 216 HB2 -0.06 0.17 0.03 -0.04 2.71 2.81 3isaA1 ASP 216 HB3 -0.04 0.03 0.19 -0.04 2.70 2.84 3isaA1 HIS 217 H -0.70 0.31 0.10 -0.55 8.41 7.58 3isaA1 HIS 217 HA -0.00 0.20 0.67 -0.75 4.63 4.74 3isaA1 HIS 217 HB2 -0.00 -0.15 0.18 -0.04 3.26 3.25 3isaA1 HIS 217 HB3 -0.00 0.12 0.03 -0.04 3.20 3.31 3isaA1 HIS 217 HD2 -0.01 0.03 -0.24 -0.04 6.97 6.71 3isaA1 HIS 217 HE1 0.01 -0.08 -0.28 -0.04 7.75 7.35 3isaA1 ASP 218 H -0.04 0.26 -0.11 -0.55 8.40 7.96 3isaA1 ASP 218 HA 0.02 0.07 0.31 -0.75 4.63 4.27 3isaA1 ASP 218 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 3isaA1 ASP 218 HB3 -0.00 0.04 -0.04 -0.04 2.70 2.66 3isaA1 ASP 219 H 0.02 0.17 -0.13 -0.55 8.40 7.91 3isaA1 ASP 219 HA 0.01 0.09 0.39 -0.75 4.63 4.37 3isaA1 ASP 219 HB2 0.02 0.01 0.07 -0.04 2.71 2.76 3isaA1 ASP 219 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 3isaA1 ALA 220 H 0.05 0.13 -0.23 -0.55 8.40 7.80 3isaA1 ALA 220 HA 0.01 0.07 0.43 -0.75 4.34 4.10 3isaA1 ALA 220 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 3isaA1 ASP 221 H 0.08 0.53 -0.20 -0.55 8.40 8.25 3isaA1 ASP 221 HA 0.03 -0.02 0.45 -0.75 4.63 4.33 3isaA1 ASP 221 HB2 0.08 0.17 0.16 -0.04 2.71 3.08 3isaA1 ASP 221 HB3 0.06 -0.09 0.00 -0.04 2.70 2.63 3isaA1 LEU 222 H 0.02 0.67 0.01 -0.55 8.37 8.53 3isaA1 LEU 222 HA 0.01 -0.01 0.48 -0.75 4.35 4.07 3isaA1 LEU 222 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 3isaA1 LEU 222 HB3 0.01 0.07 0.12 -0.04 1.64 1.79 3isaA1 LEU 222 HG 0.00 -0.02 -0.13 -0.04 1.64 1.45 3isaA1 LEU 222 HD13 0.01 -0.03 0.06 -0.04 0.93 0.93 3isaA1 LEU 222 HD23 0.00 0.01 -0.04 -0.04 0.89 0.83 3isaA1 ALA 223 H 0.01 0.64 -0.09 -0.55 8.40 8.42 3isaA1 ALA 223 HA -0.01 0.01 0.45 -0.75 4.34 4.03 3isaA1 ALA 223 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 3isaA1 ALA 224 H -0.01 0.57 -0.15 -0.55 8.40 8.27 3isaA1 ALA 224 HA -0.02 0.03 0.36 -0.75 4.34 3.96 3isaA1 ALA 224 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 3isaA1 LEU 225 H -0.01 0.54 -0.08 -0.55 8.37 8.28 3isaA1 LEU 225 HA -0.04 0.00 0.60 -0.75 4.35 4.15 3isaA1 LEU 225 HB2 -0.00 0.03 0.24 -0.04 1.64 1.87 3isaA1 LEU 225 HB3 -0.01 0.00 0.22 -0.04 1.64 1.81 3isaA1 LEU 225 HG 0.01 0.00 0.02 -0.04 1.64 1.63 3isaA1 LEU 225 HD13 -0.01 -0.02 -0.33 -0.04 0.93 0.53 3isaA1 LEU 225 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.72 3isaA1 ALA 226 H -0.03 0.77 -0.00 -0.55 8.40 8.59 3isaA1 ALA 226 HA -0.06 -0.04 0.37 -0.75 4.34 3.86 3isaA1 ALA 226 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 3isaA1 ARG 227 H -0.04 0.68 -0.08 -0.55 8.46 8.46 3isaA1 ARG 227 HA -0.05 0.00 0.30 -0.75 4.34 3.84 3isaA1 ARG 227 HB2 -0.03 0.06 0.14 -0.04 1.90 2.03 3isaA1 ARG 227 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.72 3isaA1 ARG 227 HG2 -0.02 -0.05 0.02 -0.04 1.67 1.57 3isaA1 ARG 227 HG3 -0.02 0.18 0.05 -0.04 1.67 1.83 3isaA1 ARG 227 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.12 3isaA1 ARG 227 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 3isaA1 SER 228 H -0.07 0.44 -0.15 -0.55 8.46 8.13 3isaA1 SER 228 HA -0.06 0.06 0.36 -0.75 4.49 4.09 3isaA1 SER 228 HB2 -0.05 0.47 0.28 -0.04 3.95 4.61 3isaA1 SER 228 HB3 -0.05 0.05 0.25 -0.04 3.93 4.14 3isaA1 ALA 229 H -0.22 0.50 -0.09 -0.55 8.40 8.04 3isaA1 ALA 229 HA -1.36 0.10 0.46 -0.75 4.34 2.78 3isaA1 ALA 229 HB3 -0.48 -0.04 0.06 -0.04 1.41 0.90 3isaA1 ALA 230 H -0.18 0.44 -0.28 -0.55 8.40 7.83 3isaA1 ALA 230 HA -0.11 0.01 0.76 -0.75 4.34 4.25 3isaA1 ALA 230 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.36 3isaA1 GLN 231 H -0.11 0.29 -0.31 -0.55 8.47 7.79 3isaA1 GLN 231 HA -0.00 0.04 0.50 -0.75 4.36 4.14 3isaA1 GLN 231 HB2 0.03 0.05 0.10 -0.04 2.15 2.29 3isaA1 GLN 231 HB3 0.03 0.02 0.01 -0.04 2.02 2.04 3isaA1 GLN 231 HG2 -0.04 0.27 0.14 -0.04 2.40 2.73 3isaA1 GLN 231 HG3 0.00 -0.04 0.06 -0.04 2.39 2.37 3isaA1 GLN 231 HE21 -0.01 -0.08 -0.02 -0.04 6.97 6.82 3isaA1 GLN 231 HE22 -0.02 0.03 -0.11 -0.04 7.69 7.54 3isaA1 PRO 232 HA 0.06 -0.10 0.49 -0.51 4.44 4.38 3isaA1 PRO 232 HB2 0.03 0.04 0.09 -0.04 2.28 2.40 3isaA1 PRO 232 HB3 0.03 -0.03 0.13 -0.04 2.02 2.11 3isaA1 PRO 232 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 3isaA1 PRO 232 HG3 0.02 0.03 0.14 -0.04 2.03 2.19 3isaA1 PRO 232 HD2 0.02 0.08 0.24 -0.04 3.68 3.97 3isaA1 PRO 232 HD3 0.01 0.26 0.31 -0.04 3.65 4.19 3isaA1 GLY 233 H 0.09 0.00 0.23 -0.55 8.43 8.21 3isaA1 GLY 233 HA2 0.07 -0.08 0.35 -0.51 4.01 3.84 3isaA1 GLY 233 HA3 0.07 0.26 0.64 -0.51 4.01 4.47 3isaA1 PHE 234 H 0.23 0.13 0.08 -0.55 8.34 8.23 3isaA1 PHE 234 HA 0.06 0.22 0.36 -0.75 4.62 4.51 3isaA1 PHE 234 HB2 0.04 0.36 0.10 -0.04 3.15 3.61 3isaA1 PHE 234 HB3 0.04 -0.23 0.18 -0.04 3.06 3.02 3isaA1 PHE 234 HD2 0.07 0.03 0.05 -0.04 7.28 7.38 3isaA1 PHE 234 HE2 0.10 -0.02 -0.12 -0.04 7.38 7.30 3isaA1 PHE 234 HZ 0.09 -0.09 -0.06 -0.04 7.32 7.22 3isaA1 LYS 235 H 0.12 0.04 0.03 -0.55 8.42 8.05 3isaA1 LYS 235 HA -0.12 0.09 0.39 -0.75 4.32 3.93 3isaA1 LYS 235 HB2 0.09 -0.08 0.13 -0.04 1.87 1.97 3isaA1 LYS 235 HB3 0.06 0.01 0.04 -0.04 1.79 1.86 3isaA1 LYS 235 HG2 0.11 0.00 -0.06 -0.04 1.46 1.47 3isaA1 LYS 235 HG3 0.20 0.01 0.01 -0.04 1.46 1.64 3isaA1 LYS 235 HD2 0.09 0.06 -0.04 -0.04 1.69 1.75 3isaA1 LYS 235 HD3 0.05 -0.12 0.02 -0.04 1.68 1.59 3isaA1 LYS 235 HE2 -0.08 -0.09 0.01 -0.04 2.99 2.80 3isaA1 LYS 235 HE3 -0.10 0.11 0.05 -0.04 2.99 3.01 3isaA1 ALA 236 H 0.04 0.04 -0.29 -0.55 8.40 7.64 3isaA1 ALA 236 HA 0.02 0.04 0.48 -0.75 4.34 4.13 3isaA1 ALA 236 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 3isaA1 ARG 237 H 0.01 0.48 -0.12 -0.55 8.46 8.28 3isaA1 ARG 237 HA 0.03 0.03 0.51 -0.75 4.34 4.16 3isaA1 ARG 237 HB2 0.09 0.15 0.24 -0.04 1.90 2.33 3isaA1 ARG 237 HB3 0.15 -0.03 0.11 -0.04 1.80 1.99 3isaA1 ARG 237 HG2 0.07 -0.07 0.04 -0.04 1.67 1.68 3isaA1 ARG 237 HG3 0.09 0.13 0.07 -0.04 1.67 1.92 3isaA1 ARG 237 HD2 0.12 -0.02 -0.13 -0.04 3.22 3.14 3isaA1 ARG 237 HD3 0.09 -0.05 -0.06 -0.04 3.22 3.17 3isaA1 ILE 238 H -0.28 0.45 -0.10 -0.55 8.25 7.78 3isaA1 ILE 238 HA -0.77 0.01 0.45 -0.75 4.18 3.12 3isaA1 ILE 238 HB -0.43 0.12 0.19 -0.04 1.89 1.73 3isaA1 ILE 238 HG12 -1.56 -0.06 0.02 -0.04 1.49 -0.15 3isaA1 ILE 238 HG13 -1.00 0.22 0.07 -0.04 1.21 0.46 3isaA1 ILE 238 HG23 -0.99 -0.03 -0.11 -0.04 0.93 -0.24 3isaA1 ILE 238 HD13 -0.85 -0.04 -0.07 -0.04 0.88 -0.12 3isaA1 ARG 239 H -0.08 0.56 -0.07 -0.55 8.46 8.32 3isaA1 ARG 239 HA -0.01 -0.04 0.40 -0.75 4.34 3.94 3isaA1 ARG 239 HB2 0.10 0.03 0.15 -0.04 1.90 2.14 3isaA1 ARG 239 HB3 0.01 0.14 0.18 -0.04 1.80 2.09 3isaA1 ARG 239 HG2 0.01 0.03 -0.11 -0.04 1.67 1.55 3isaA1 ARG 239 HG3 0.08 -0.06 0.04 -0.04 1.67 1.69 3isaA1 ARG 239 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 3isaA1 ARG 239 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 3isaA1 ASP 240 H -0.03 0.59 -0.11 -0.55 8.40 8.30 3isaA1 ASP 240 HA -0.02 -0.01 0.41 -0.75 4.63 4.25 3isaA1 ASP 240 HB2 0.03 0.15 0.19 -0.04 2.71 3.04 3isaA1 ASP 240 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.66 3isaA1 TYR 241 H 0.04 0.50 -0.17 -0.55 8.29 8.11 3isaA1 TYR 241 HA -0.03 0.04 0.40 -0.75 4.56 4.21 3isaA1 TYR 241 HB2 0.11 0.02 -0.04 -0.04 3.06 3.10 3isaA1 TYR 241 HB3 -0.17 0.07 0.16 -0.04 2.98 3.00 3isaA1 TYR 241 HD2 -0.23 0.02 -0.02 -0.04 7.15 6.88 3isaA1 TYR 241 HE2 -0.09 -0.02 -0.04 -0.04 6.85 6.65 3isaA1 LEU 242 H -0.26 0.58 -0.08 -0.55 8.37 8.07 3isaA1 LEU 242 HA -0.63 0.01 0.37 -0.75 4.35 3.34 3isaA1 LEU 242 HB2 -0.26 0.09 0.12 -0.04 1.64 1.55 3isaA1 LEU 242 HB3 -0.26 -0.07 0.02 -0.04 1.64 1.28 3isaA1 LEU 242 HG -0.63 0.11 0.03 -0.04 1.64 1.11 3isaA1 LEU 242 HD13 -0.73 -0.04 -0.07 -0.04 0.93 0.05 3isaA1 LEU 242 HD23 -0.62 -0.02 -0.01 -0.04 0.89 0.19 3isaA1 ALA 243 H -0.15 0.43 -0.26 -0.55 8.40 7.86 3isaA1 ALA 243 HA -0.10 -0.01 0.52 -0.75 4.34 4.00 3isaA1 ALA 243 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 3isaA1 GLN 244 H -0.17 0.38 -0.35 -0.55 8.47 7.78 3isaA1 GLN 244 HA -0.06 0.01 0.16 -0.75 4.36 3.72 3isaA1 GLN 244 HB2 -0.16 0.23 0.15 -0.04 2.15 2.33 3isaA1 GLN 244 HB3 -0.05 -0.08 0.08 -0.04 2.02 1.94 3isaA1 GLN 244 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.30 3isaA1 GLN 244 HG3 -0.03 0.22 0.07 -0.04 2.39 2.60 3isaA1 GLN 244 HE21 0.12 -0.01 -0.05 -0.04 6.97 6.99 3isaA1 GLN 244 HE22 0.05 0.01 -0.19 -0.04 7.69 7.52