============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 5 0.840 35.189 17.301 7.080 -99.200 -91.000 TYR 6 0.840 26.305 16.691 13.841 -99.200 -91.000 HIS 27 0.900 10.546 28.488 -10.277 -99.200 -91.000 HIS 30 0.900 2.424 27.706 -2.356 -99.200 -91.000 HIS 37 0.900 8.264 29.101 13.552 -99.200 -91.000 PHE 55 1.000 20.890 26.363 11.234 -99.200 -91.000 TYR 88 0.840 18.023 31.419 -6.140 -99.200 -91.000 HIS 122 0.900 3.563 46.807 20.165 -99.200 -91.000 PHE 123 1.000 2.613 44.646 14.091 -99.200 -91.000 TYR 138 0.840 19.443 40.285 1.035 -99.200 -91.000 TRP 181 1.040 30.063 26.617 5.225 -99.200 -91.000 TRP6 181 1.020 30.861 27.693 3.367 -99.200 -91.000 HIS 182 0.900 33.016 31.773 5.118 -99.200 -91.000 PHE 193 1.000 41.421 21.950 -1.334 -99.200 -91.000 HIS 208 0.900 19.889 10.493 14.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sdiA1 GLY 1 HA2 0.01 -0.02 0.16 -0.51 4.01 3.64 1sdiA1 GLY 1 HA3 0.00 -0.10 0.22 -0.51 4.01 3.62 1sdiA1 ALA 2 H -0.01 0.02 0.08 -0.55 8.40 7.94 1sdiA1 ALA 2 HA -0.02 0.01 0.43 -0.75 4.34 4.01 1sdiA1 ALA 2 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1sdiA1 LYS 3 H -0.04 0.03 0.17 -0.55 8.42 8.04 1sdiA1 LYS 3 HA -0.05 0.13 0.42 -0.75 4.32 4.06 1sdiA1 LYS 3 HB2 -0.07 0.03 0.15 -0.04 1.87 1.95 1sdiA1 LYS 3 HB3 -0.08 -0.07 0.13 -0.04 1.79 1.73 1sdiA1 LYS 3 HG2 -0.19 -0.10 -0.23 -0.04 1.46 0.90 1sdiA1 LYS 3 HG3 -0.12 0.23 0.09 -0.04 1.46 1.62 1sdiA1 LYS 3 HD2 -0.09 0.03 0.02 -0.04 1.69 1.61 1sdiA1 LYS 3 HD3 -0.09 -0.06 0.00 -0.04 1.68 1.48 1sdiA1 LYS 3 HE2 -0.15 -0.09 -0.04 -0.04 2.99 2.67 1sdiA1 LYS 3 HE3 -0.16 0.03 -0.01 -0.04 2.99 2.81 1sdiA1 ASN 4 H -0.06 0.30 0.29 -0.55 8.53 8.51 1sdiA1 ASN 4 HA -0.14 0.11 0.70 -0.75 4.76 4.68 1sdiA1 ASN 4 HB2 0.04 -0.12 0.13 -0.04 2.88 2.89 1sdiA1 ASN 4 HB3 -0.00 0.29 -0.25 -0.04 2.79 2.78 1sdiA1 ASN 4 HD21 0.07 -0.05 0.01 -0.04 7.03 7.02 1sdiA1 ASN 4 HD22 0.01 0.66 -0.02 -0.04 7.74 8.36 1sdiA1 TYR 5 H 0.03 0.23 0.14 -0.55 8.29 8.14 1sdiA1 TYR 5 HA 0.06 0.13 0.55 -0.75 4.56 4.54 1sdiA1 TYR 5 HB2 0.06 0.02 0.07 -0.04 3.06 3.17 1sdiA1 TYR 5 HB3 0.05 0.03 -0.04 -0.04 2.98 2.98 1sdiA1 TYR 5 HD2 0.05 -0.01 -0.00 -0.04 7.15 7.14 1sdiA1 TYR 5 HE2 0.04 0.05 -0.03 -0.04 6.85 6.86 1sdiA1 TYR 6 H 0.25 0.12 -0.16 -0.55 8.29 7.95 1sdiA1 TYR 6 HA 0.07 0.10 0.52 -0.75 4.56 4.51 1sdiA1 TYR 6 HB2 0.05 0.04 0.08 -0.04 3.06 3.19 1sdiA1 TYR 6 HB3 0.04 0.01 0.08 -0.04 2.98 3.07 1sdiA1 TYR 6 HD2 0.03 0.01 -0.08 -0.04 7.15 7.06 1sdiA1 TYR 6 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.76 1sdiA1 ASP 7 H 0.18 0.18 -0.16 -0.55 8.40 8.05 1sdiA1 ASP 7 HA 0.02 -0.00 0.37 -0.75 4.63 4.27 1sdiA1 ASP 7 HB2 0.08 0.14 0.14 -0.04 2.71 3.02 1sdiA1 ASP 7 HB3 0.08 0.04 0.03 -0.04 2.70 2.81 1sdiA1 ILE 8 H 0.08 0.38 -0.16 -0.55 8.25 8.00 1sdiA1 ILE 8 HA 0.17 0.07 0.32 -0.75 4.18 3.99 1sdiA1 ILE 8 HB 0.15 -0.02 0.09 -0.04 1.89 2.08 1sdiA1 ILE 8 HG12 -0.06 -0.03 -0.24 -0.04 1.49 1.11 1sdiA1 ILE 8 HG13 -0.01 0.09 0.06 -0.04 1.21 1.30 1sdiA1 ILE 8 HG23 0.24 -0.01 -0.14 -0.04 0.93 0.97 1sdiA1 ILE 8 HD13 -0.15 -0.02 -0.20 -0.04 0.88 0.47 1sdiA1 THR 9 H 0.07 0.49 -0.32 -0.55 8.28 7.97 1sdiA1 THR 9 HA 0.05 0.00 0.30 -0.75 4.39 3.99 1sdiA1 THR 9 HB -0.08 0.12 0.13 -0.04 4.32 4.44 1sdiA1 THR 9 HG23 -0.05 -0.03 -0.14 -0.04 1.22 0.96 1sdiA1 LEU 10 H -0.13 0.47 -0.15 -0.55 8.37 8.01 1sdiA1 LEU 10 HA -0.18 0.01 0.47 -0.75 4.35 3.90 1sdiA1 LEU 10 HB2 -0.04 0.11 0.09 -0.04 1.64 1.76 1sdiA1 LEU 10 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.47 1sdiA1 LEU 10 HG -0.62 0.23 -0.00 -0.04 1.64 1.21 1sdiA1 LEU 10 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.68 1sdiA1 LEU 10 HD23 -0.24 -0.02 -0.05 -0.04 0.89 0.54 1sdiA1 ALA 11 H 0.10 0.57 -0.18 -0.55 8.40 8.34 1sdiA1 ALA 11 HA 0.21 0.03 0.28 -0.75 4.34 4.11 1sdiA1 ALA 11 HB3 0.29 0.04 0.01 -0.04 1.41 1.70 1sdiA1 LEU 12 H 0.05 0.61 -0.11 -0.55 8.37 8.38 1sdiA1 LEU 12 HA -0.50 0.01 0.47 -0.75 4.35 3.58 1sdiA1 LEU 12 HB2 -0.21 0.04 0.10 -0.04 1.64 1.53 1sdiA1 LEU 12 HB3 -0.10 0.10 0.13 -0.04 1.64 1.73 1sdiA1 LEU 12 HG -0.21 -0.03 -0.16 -0.04 1.64 1.20 1sdiA1 LEU 12 HD13 -0.70 -0.02 0.01 -0.04 0.93 0.19 1sdiA1 LEU 12 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 1sdiA1 ALA 13 H -0.14 0.66 -0.22 -0.55 8.40 8.15 1sdiA1 ALA 13 HA -0.15 0.03 0.25 -0.75 4.34 3.72 1sdiA1 ALA 13 HB3 -0.19 0.02 0.00 -0.04 1.41 1.20 1sdiA1 GLY 14 H -0.27 0.50 -0.27 -0.55 8.43 7.84 1sdiA1 GLY 14 HA2 -0.30 -0.04 0.46 -0.51 4.01 3.62 1sdiA1 GLY 14 HA3 -0.18 0.12 0.29 -0.51 4.01 3.72 1sdiA1 ILE 15 H -0.13 0.45 -0.16 -0.55 8.25 7.86 1sdiA1 ILE 15 HA -0.04 0.08 0.54 -0.75 4.18 4.00 1sdiA1 ILE 15 HB -0.26 0.09 0.13 -0.04 1.89 1.81 1sdiA1 ILE 15 HG12 -0.05 0.04 -0.11 -0.04 1.49 1.33 1sdiA1 ILE 15 HG13 -0.16 0.21 -0.04 -0.04 1.21 1.18 1sdiA1 ILE 15 HG23 -0.12 -0.01 -0.04 -0.04 0.93 0.72 1sdiA1 ILE 15 HD13 -0.51 -0.02 -0.06 -0.04 0.88 0.25 1sdiA1 CYS 16 H -0.15 0.61 -0.06 -0.55 8.50 8.36 1sdiA1 CYS 16 HA -0.07 0.01 0.35 -0.75 4.58 4.11 1sdiA1 CYS 16 HB2 -0.11 0.15 0.15 -0.04 2.97 3.13 1sdiA1 CYS 16 HB3 -0.07 -0.12 -0.04 -0.04 2.97 2.69 1sdiA1 GLN 17 H -0.10 0.56 -0.26 -0.55 8.47 8.12 1sdiA1 GLN 17 HA -0.05 -0.07 0.20 -0.75 4.36 3.69 1sdiA1 GLN 17 HB2 -0.11 0.01 0.16 -0.04 2.15 2.18 1sdiA1 GLN 17 HB3 -0.07 0.21 0.16 -0.04 2.02 2.28 1sdiA1 GLN 17 HG2 -0.02 0.08 -0.12 -0.04 2.40 2.30 1sdiA1 GLN 17 HG3 -0.03 -0.15 -0.00 -0.04 2.39 2.16 1sdiA1 GLN 17 HE21 -0.01 0.37 0.20 -0.04 6.97 7.49 1sdiA1 GLN 17 HE22 0.02 0.08 0.07 -0.04 7.69 7.82 1sdiA1 SER 18 H -0.03 0.51 -0.18 -0.55 8.46 8.21 1sdiA1 SER 18 HA -0.03 -0.05 0.44 -0.75 4.49 4.10 1sdiA1 SER 18 HB2 -0.01 0.02 0.09 -0.04 3.95 4.00 1sdiA1 SER 18 HB3 -0.03 0.22 0.22 -0.04 3.93 4.29 1sdiA1 ALA 19 H -0.02 0.48 -0.24 -0.55 8.40 8.07 1sdiA1 ALA 19 HA 0.00 0.01 0.26 -0.75 4.34 3.86 1sdiA1 ALA 19 HB3 0.07 0.03 0.08 -0.04 1.41 1.56 1sdiA1 ARG 20 H -0.01 0.58 -0.18 -0.55 8.46 8.30 1sdiA1 ARG 20 HA 0.04 0.00 0.36 -0.75 4.34 3.99 1sdiA1 ARG 20 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 1sdiA1 ARG 20 HB3 -0.02 0.08 0.11 -0.04 1.80 1.94 1sdiA1 ARG 20 HG2 -0.02 -0.00 -0.02 -0.04 1.67 1.59 1sdiA1 ARG 20 HG3 -0.01 -0.05 -0.18 -0.04 1.67 1.38 1sdiA1 ARG 20 HD2 -0.00 -0.06 0.09 -0.04 3.22 3.20 1sdiA1 ARG 20 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1sdiA1 LEU 21 H -0.02 0.65 -0.08 -0.55 8.37 8.37 1sdiA1 LEU 21 HA -0.02 -0.10 0.45 -0.75 4.35 3.92 1sdiA1 LEU 21 HB2 -0.03 0.17 0.12 -0.04 1.64 1.86 1sdiA1 LEU 21 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 1sdiA1 LEU 21 HG -0.01 0.13 0.03 -0.04 1.64 1.75 1sdiA1 LEU 21 HD13 0.00 -0.01 -0.23 -0.04 0.93 0.66 1sdiA1 LEU 21 HD23 0.00 -0.05 0.00 -0.04 0.89 0.81 1sdiA1 VAL 22 H -0.08 0.72 -0.15 -0.55 8.24 8.19 1sdiA1 VAL 22 HA -0.12 -0.01 0.43 -0.75 4.13 3.68 1sdiA1 VAL 22 HB -0.33 0.14 0.09 -0.04 2.12 1.97 1sdiA1 VAL 22 HG13 -0.51 -0.02 -0.17 -0.04 0.97 0.24 1sdiA1 VAL 22 HG23 -0.22 0.04 -0.03 -0.04 0.95 0.71 1sdiA1 GLN 23 H 0.04 0.55 -0.13 -0.55 8.47 8.39 1sdiA1 GLN 23 HA 0.23 0.05 0.49 -0.75 4.36 4.37 1sdiA1 GLN 23 HB2 0.25 0.04 0.09 -0.04 2.15 2.49 1sdiA1 GLN 23 HB3 0.08 0.11 0.16 -0.04 2.02 2.33 1sdiA1 GLN 23 HG2 0.03 -0.02 -0.20 -0.04 2.40 2.17 1sdiA1 GLN 23 HG3 0.21 -0.00 0.06 -0.04 2.39 2.62 1sdiA1 GLN 23 HE21 -0.04 0.17 0.02 -0.04 6.97 7.07 1sdiA1 GLN 23 HE22 0.03 -0.02 0.04 -0.04 7.69 7.70 1sdiA1 GLN 24 H 0.01 0.53 -0.14 -0.55 8.47 8.33 1sdiA1 GLN 24 HA -0.02 -0.01 0.49 -0.75 4.36 4.07 1sdiA1 GLN 24 HB2 -0.02 0.06 0.25 -0.04 2.15 2.40 1sdiA1 GLN 24 HB3 -0.06 0.08 0.19 -0.04 2.02 2.19 1sdiA1 GLN 24 HG2 -0.03 -0.02 0.07 -0.04 2.40 2.37 1sdiA1 GLN 24 HG3 -0.01 0.15 0.08 -0.04 2.39 2.57 1sdiA1 GLN 24 HE21 -0.01 -0.08 0.01 -0.04 6.97 6.85 1sdiA1 GLN 24 HE22 -0.02 0.05 -0.00 -0.04 7.69 7.68 1sdiA1 LEU 25 H -0.03 0.68 -0.11 -0.55 8.37 8.37 1sdiA1 LEU 25 HA -0.05 -0.09 0.19 -0.75 4.35 3.65 1sdiA1 LEU 25 HB2 -0.05 0.16 0.11 -0.04 1.64 1.81 1sdiA1 LEU 25 HB3 -0.04 -0.02 -0.11 -0.04 1.64 1.43 1sdiA1 LEU 25 HG -0.03 0.00 -0.14 -0.04 1.64 1.44 1sdiA1 LEU 25 HD13 -0.05 -0.02 -0.28 -0.04 0.93 0.55 1sdiA1 LEU 25 HD23 -0.01 -0.04 -0.25 -0.04 0.89 0.56 1sdiA1 ALA 26 H -0.00 0.65 -0.21 -0.55 8.40 8.29 1sdiA1 ALA 26 HA -0.06 0.04 0.21 -0.75 4.34 3.78 1sdiA1 ALA 26 HB3 -0.04 0.00 -0.07 -0.04 1.41 1.25 1sdiA1 HIS 27 H 0.11 0.45 -0.18 -0.55 8.41 8.25 1sdiA1 HIS 27 HA -0.02 -0.11 0.71 -0.75 4.63 4.46 1sdiA1 HIS 27 HB2 -0.04 0.14 0.17 -0.04 3.26 3.49 1sdiA1 HIS 27 HB3 -0.03 -0.05 0.02 -0.04 3.20 3.11 1sdiA1 HIS 27 HD2 0.02 0.27 0.15 -0.04 6.97 7.37 1sdiA1 HIS 27 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.63 1sdiA1 GLN 28 H -0.03 0.44 0.05 -0.55 8.47 8.38 1sdiA1 GLN 28 HA -0.04 0.14 0.78 -0.75 4.36 4.49 1sdiA1 GLN 28 HB2 -0.40 0.26 0.17 -0.04 2.15 2.13 1sdiA1 GLN 28 HB3 -0.68 -0.08 0.07 -0.04 2.02 1.29 1sdiA1 GLN 28 HG2 -0.08 -0.02 -0.06 -0.04 2.40 2.21 1sdiA1 GLN 28 HG3 -0.05 -0.04 0.00 -0.04 2.39 2.25 1sdiA1 GLN 28 HE21 -0.04 -0.05 -0.01 -0.04 6.97 6.83 1sdiA1 GLN 28 HE22 -0.05 -0.00 -0.02 -0.04 7.69 7.58 1sdiA1 GLY 29 H -0.06 0.40 0.10 -0.55 8.43 8.32 1sdiA1 GLY 29 HA2 -0.00 0.11 0.36 -0.51 4.01 3.96 1sdiA1 GLY 29 HA3 0.05 0.05 0.60 -0.51 4.01 4.20 1sdiA1 HIS 30 H -0.30 0.28 -0.22 -0.55 8.41 7.62 1sdiA1 HIS 30 HA -0.00 0.09 0.58 -0.75 4.63 4.55 1sdiA1 HIS 30 HB2 0.00 0.00 0.02 -0.04 3.26 3.24 1sdiA1 HIS 30 HB3 -0.00 0.00 -0.06 -0.04 3.20 3.10 1sdiA1 HIS 30 HD2 0.00 0.12 -0.21 -0.04 6.97 6.84 1sdiA1 HIS 30 HE1 0.00 0.00 -0.06 -0.04 7.75 7.65 1sdiA1 CYS 31 H 0.08 0.21 0.07 -0.55 8.50 8.31 1sdiA1 CYS 31 HA -0.01 0.18 0.63 -0.75 4.58 4.63 1sdiA1 CYS 31 HB2 -0.00 -0.12 0.16 -0.04 2.97 2.97 1sdiA1 CYS 31 HB3 -0.02 0.11 -0.08 -0.04 2.97 2.94 1sdiA1 ASP 32 H 0.02 0.16 0.11 -0.55 8.40 8.14 1sdiA1 ASP 32 HA 0.03 0.08 0.52 -0.75 4.63 4.52 1sdiA1 ASP 32 HB2 0.01 0.11 0.16 -0.04 2.71 2.95 1sdiA1 ASP 32 HB3 0.01 -0.03 0.18 -0.04 2.70 2.82 1sdiA1 ALA 33 H 0.03 0.19 0.27 -0.55 8.40 8.35 1sdiA1 ALA 33 HA 0.03 0.11 0.30 -0.75 4.34 4.02 1sdiA1 ALA 33 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1sdiA1 ASP 34 H 0.04 0.07 -0.03 -0.55 8.40 7.93 1sdiA1 ASP 34 HA 0.10 0.16 0.53 -0.75 4.63 4.66 1sdiA1 ASP 34 HB2 0.03 -0.07 0.09 -0.04 2.71 2.72 1sdiA1 ASP 34 HB3 0.05 0.09 -0.04 -0.04 2.70 2.76 1sdiA1 ALA 35 H 0.03 0.02 -0.20 -0.55 8.40 7.71 1sdiA1 ALA 35 HA 0.03 0.18 0.53 -0.75 4.34 4.33 1sdiA1 ALA 35 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1sdiA1 LEU 36 H 0.04 0.42 -0.22 -0.55 8.37 8.07 1sdiA1 LEU 36 HA 0.03 0.03 0.39 -0.75 4.35 4.05 1sdiA1 LEU 36 HB2 0.03 0.01 0.04 -0.04 1.64 1.67 1sdiA1 LEU 36 HB3 0.04 0.08 0.08 -0.04 1.64 1.80 1sdiA1 LEU 36 HG 0.04 -0.00 -0.19 -0.04 1.64 1.45 1sdiA1 LEU 36 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1sdiA1 LEU 36 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1sdiA1 HIS 37 H 0.14 0.46 -0.22 -0.55 8.41 8.25 1sdiA1 HIS 37 HA 0.02 -0.01 0.40 -0.75 4.63 4.29 1sdiA1 HIS 37 HB2 0.02 0.06 0.17 -0.04 3.26 3.48 1sdiA1 HIS 37 HB3 0.02 0.10 0.17 -0.04 3.20 3.45 1sdiA1 HIS 37 HD2 0.02 -0.04 0.05 -0.04 6.97 6.96 1sdiA1 HIS 37 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 1sdiA1 VAL 38 H 0.08 0.47 -0.13 -0.55 8.24 8.11 1sdiA1 VAL 38 HA -0.05 0.03 0.42 -0.75 4.13 3.77 1sdiA1 VAL 38 HB 0.05 0.08 0.24 -0.04 2.12 2.45 1sdiA1 VAL 38 HG13 0.14 0.03 -0.11 -0.04 0.97 0.99 1sdiA1 VAL 38 HG23 0.02 0.02 0.11 -0.04 0.95 1.05 1sdiA1 SER 39 H 0.06 0.45 -0.16 -0.55 8.46 8.26 1sdiA1 SER 39 HA 0.13 0.06 0.36 -0.75 4.49 4.28 1sdiA1 SER 39 HB2 0.04 0.01 0.16 -0.04 3.95 4.12 1sdiA1 SER 39 HB3 0.05 -0.02 0.02 -0.04 3.93 3.93 1sdiA1 LEU 40 H 0.06 0.64 0.01 -0.55 8.37 8.53 1sdiA1 LEU 40 HA 0.03 0.04 0.47 -0.75 4.35 4.14 1sdiA1 LEU 40 HB2 0.10 0.04 0.08 -0.04 1.64 1.82 1sdiA1 LEU 40 HB3 0.06 -0.02 -0.01 -0.04 1.64 1.62 1sdiA1 LEU 40 HG 0.04 0.05 0.05 -0.04 1.64 1.74 1sdiA1 LEU 40 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1sdiA1 LEU 40 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1sdiA1 ASN 41 H 0.02 0.63 -0.17 -0.55 8.53 8.46 1sdiA1 ASN 41 HA 0.00 -0.05 0.45 -0.75 4.76 4.41 1sdiA1 ASN 41 HB2 -0.14 0.03 0.13 -0.04 2.88 2.86 1sdiA1 ASN 41 HB3 -0.09 0.10 0.10 -0.04 2.79 2.86 1sdiA1 ASN 41 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.95 1sdiA1 ASN 41 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1sdiA1 SER 42 H -0.00 0.43 -0.27 -0.55 8.46 8.08 1sdiA1 SER 42 HA -0.12 0.16 0.52 -0.75 4.49 4.30 1sdiA1 SER 42 HB2 -0.30 -0.10 0.06 -0.04 3.95 3.57 1sdiA1 SER 42 HB3 -0.04 0.02 0.15 -0.04 3.93 4.02 1sdiA1 ILE 43 H -0.00 0.38 -0.40 -0.55 8.25 7.68 1sdiA1 ILE 43 HA -0.01 0.01 0.51 -0.75 4.18 3.94 1sdiA1 ILE 43 HB 0.01 0.17 0.16 -0.04 1.89 2.20 1sdiA1 ILE 43 HG12 0.02 -0.04 -0.09 -0.04 1.49 1.35 1sdiA1 ILE 43 HG13 0.02 0.11 0.09 -0.04 1.21 1.38 1sdiA1 ILE 43 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.79 1sdiA1 ILE 43 HD13 0.02 -0.03 0.03 -0.04 0.88 0.86 1sdiA1 ILE 44 H -0.01 0.33 -0.14 -0.55 8.25 7.88 1sdiA1 ILE 44 HA -0.00 0.15 0.59 -0.75 4.18 4.16 1sdiA1 ILE 44 HB 0.01 -0.06 0.11 -0.04 1.89 1.91 1sdiA1 ILE 44 HG12 0.01 0.06 0.07 -0.04 1.49 1.59 1sdiA1 ILE 44 HG13 -0.00 0.13 -0.15 -0.04 1.21 1.14 1sdiA1 ILE 44 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.84 1sdiA1 ILE 44 HD13 0.03 -0.04 -0.03 -0.04 0.88 0.80 1sdiA1 ASP 45 H -0.04 0.34 -0.22 -0.55 8.40 7.94 1sdiA1 ASP 45 HA -0.02 -0.03 0.52 -0.75 4.63 4.34 1sdiA1 ASP 45 HB2 -0.05 0.16 0.05 -0.04 2.71 2.83 1sdiA1 ASP 45 HB3 -0.07 0.03 0.18 -0.04 2.70 2.80 1sdiA1 MET 46 H -0.02 0.15 0.18 -0.55 8.47 8.24 1sdiA1 MET 46 HA -0.02 0.04 0.17 -0.75 4.52 3.95 1sdiA1 MET 46 HB2 -0.01 0.11 0.09 -0.04 2.15 2.29 1sdiA1 MET 46 HB3 -0.01 -0.03 0.06 -0.04 2.03 2.01 1sdiA1 MET 46 HG2 -0.01 -0.00 -0.09 -0.04 2.63 2.48 1sdiA1 MET 46 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 1sdiA1 MET 46 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 1sdiA1 ASN 47 H -0.02 0.09 0.12 -0.55 8.53 8.18 1sdiA1 ASN 47 HA -0.01 0.02 0.32 -0.75 4.76 4.34 1sdiA1 ASN 47 HB2 -0.01 0.07 -0.19 -0.04 2.88 2.71 1sdiA1 ASN 47 HB3 -0.01 -0.01 0.12 -0.04 2.79 2.85 1sdiA1 ASN 47 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1sdiA1 ASN 47 HD22 -0.00 0.00 -0.06 -0.04 7.74 7.64 1sdiA1 PRO 48 HA -0.02 0.04 0.30 -0.51 4.44 4.25 1sdiA1 PRO 48 HB2 -0.04 -0.02 -0.11 -0.04 2.28 2.07 1sdiA1 PRO 48 HB3 -0.06 0.11 -0.17 -0.04 2.02 1.86 1sdiA1 PRO 48 HG2 -0.03 -0.03 0.01 -0.04 2.03 1.95 1sdiA1 PRO 48 HG3 -0.07 0.09 0.03 -0.04 2.03 2.03 1sdiA1 PRO 48 HD2 -0.03 -0.03 0.14 -0.04 3.68 3.72 1sdiA1 PRO 48 HD3 -0.04 0.39 -0.06 -0.04 3.65 3.90 1sdiA1 SER 49 H -0.00 0.07 0.13 -0.55 8.46 8.12 1sdiA1 SER 49 HA 0.00 0.26 0.59 -0.75 4.49 4.59 1sdiA1 SER 49 HB2 0.01 -0.00 0.13 -0.04 3.95 4.04 1sdiA1 SER 49 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 1sdiA1 SER 50 H 0.01 0.19 -0.10 -0.55 8.46 8.01 1sdiA1 SER 50 HA 0.03 0.25 0.40 -0.75 4.49 4.42 1sdiA1 SER 50 HB2 0.07 -0.04 0.13 -0.04 3.95 4.07 1sdiA1 SER 50 HB3 0.04 0.22 -0.08 -0.04 3.93 4.06 1sdiA1 THR 51 H 0.08 0.23 0.10 -0.55 8.28 8.14 1sdiA1 THR 51 HA 0.06 0.19 0.46 -0.75 4.39 4.35 1sdiA1 THR 51 HB 0.12 -0.08 0.10 -0.04 4.32 4.41 1sdiA1 THR 51 HG23 0.17 0.05 -0.08 -0.04 1.22 1.32 1sdiA1 LEU 52 H 0.12 0.10 -0.17 -0.55 8.37 7.87 1sdiA1 LEU 52 HA 0.23 0.13 0.21 -0.75 4.35 4.17 1sdiA1 LEU 52 HB2 0.18 0.02 -0.04 -0.04 1.64 1.76 1sdiA1 LEU 52 HB3 0.13 0.05 -0.06 -0.04 1.64 1.72 1sdiA1 LEU 52 HG 0.12 -0.15 -0.43 -0.04 1.64 1.14 1sdiA1 LEU 52 HD13 0.12 0.00 -0.29 -0.04 0.93 0.72 1sdiA1 LEU 52 HD23 0.15 0.00 -0.23 -0.04 0.89 0.77 1sdiA1 ALA 53 H 0.05 0.05 -0.43 -0.55 8.40 7.53 1sdiA1 ALA 53 HA 0.02 0.01 0.25 -0.75 4.34 3.87 1sdiA1 ALA 53 HB3 0.00 0.06 0.01 -0.04 1.41 1.44 1sdiA1 VAL 54 H -0.09 0.32 -0.36 -0.55 8.24 7.56 1sdiA1 VAL 54 HA -0.22 0.14 0.58 -0.75 4.13 3.88 1sdiA1 VAL 54 HB -0.66 0.12 0.09 -0.04 2.12 1.63 1sdiA1 VAL 54 HG13 -0.74 0.01 -0.05 -0.04 0.97 0.16 1sdiA1 VAL 54 HG23 -0.13 0.01 0.06 -0.04 0.95 0.85 1sdiA1 PHE 55 H -0.05 0.31 -0.41 -0.55 8.34 7.64 1sdiA1 PHE 55 HA -0.01 0.25 0.64 -0.75 4.62 4.73 1sdiA1 PHE 55 HB2 0.00 -0.02 0.03 -0.04 3.15 3.12 1sdiA1 PHE 55 HB3 -0.01 -0.04 0.05 -0.04 3.06 3.01 1sdiA1 PHE 55 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.16 1sdiA1 PHE 55 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.22 1sdiA1 PHE 55 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1sdiA1 GLY 56 H -0.02 0.51 -0.47 -0.55 8.43 7.91 1sdiA1 GLY 56 HA2 -0.01 0.10 0.27 -0.51 4.01 3.86 1sdiA1 GLY 56 HA3 0.01 0.06 0.50 -0.51 4.01 4.07 1sdiA1 GLY 57 H 0.08 0.41 -0.33 -0.55 8.43 8.04 1sdiA1 GLY 57 HA2 0.06 -0.12 -0.09 -0.51 4.01 3.35 1sdiA1 GLY 57 HA3 0.04 0.15 0.15 -0.51 4.01 3.84 1sdiA1 SER 58 H 0.08 0.31 -0.34 -0.55 8.46 7.95 1sdiA1 SER 58 HA 0.07 0.21 0.94 -0.75 4.49 4.96 1sdiA1 SER 58 HB2 0.04 0.03 0.00 -0.04 3.95 3.98 1sdiA1 SER 58 HB3 0.04 -0.13 0.00 -0.04 3.93 3.81 1sdiA1 GLU 59 H 0.10 0.25 0.09 -0.55 8.60 8.49 1sdiA1 GLU 59 HA 0.04 0.09 0.36 -0.75 4.29 4.02 1sdiA1 GLU 59 HB2 0.12 0.04 0.05 -0.04 2.09 2.27 1sdiA1 GLU 59 HB3 0.08 0.03 -0.04 -0.04 1.99 2.02 1sdiA1 GLU 59 HG2 0.11 -0.00 -0.01 -0.04 2.34 2.40 1sdiA1 GLU 59 HG3 0.17 -0.03 0.01 -0.04 2.34 2.45 1sdiA1 ALA 60 H 0.04 0.11 -0.27 -0.55 8.40 7.73 1sdiA1 ALA 60 HA 0.01 0.09 0.35 -0.75 4.34 4.03 1sdiA1 ALA 60 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1sdiA1 ASN 61 H 0.03 0.41 -0.46 -0.55 8.53 7.97 1sdiA1 ASN 61 HA 0.02 0.01 0.44 -0.75 4.76 4.48 1sdiA1 ASN 61 HB2 0.06 0.25 0.13 -0.04 2.88 3.28 1sdiA1 ASN 61 HB3 0.06 0.00 0.12 -0.04 2.79 2.93 1sdiA1 ASN 61 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 1sdiA1 ASN 61 HD22 0.06 0.57 0.26 -0.04 7.74 8.58 1sdiA1 LEU 62 H -0.03 0.52 -0.37 -0.55 8.37 7.94 1sdiA1 LEU 62 HA -0.12 0.13 0.83 -0.75 4.35 4.44 1sdiA1 LEU 62 HB2 -0.12 0.12 0.06 -0.04 1.64 1.66 1sdiA1 LEU 62 HB3 -0.21 -0.11 0.11 -0.04 1.64 1.39 1sdiA1 LEU 62 HG -0.22 0.04 -0.20 -0.04 1.64 1.22 1sdiA1 LEU 62 HD13 -0.46 0.01 -0.05 -0.04 0.93 0.39 1sdiA1 LEU 62 HD23 -0.84 0.00 -0.11 -0.04 0.89 -0.09 1sdiA1 ARG 63 H -0.03 0.47 -0.23 -0.55 8.46 8.12 1sdiA1 ARG 63 HA -0.03 0.06 0.33 -0.75 4.34 3.94 1sdiA1 ARG 63 HB2 -0.01 0.15 0.17 -0.04 1.90 2.16 1sdiA1 ARG 63 HB3 -0.01 -0.07 0.04 -0.04 1.80 1.72 1sdiA1 ARG 63 HG2 -0.02 -0.05 -0.14 -0.04 1.67 1.42 1sdiA1 ARG 63 HG3 -0.01 0.00 0.04 -0.04 1.67 1.66 1sdiA1 ARG 63 HD2 -0.01 0.05 0.02 -0.04 3.22 3.23 1sdiA1 ARG 63 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1sdiA1 VAL 64 H -0.03 0.16 -0.21 -0.55 8.24 7.61 1sdiA1 VAL 64 HA -0.03 0.08 0.48 -0.75 4.13 3.91 1sdiA1 VAL 64 HB -0.03 0.03 0.09 -0.04 2.12 2.16 1sdiA1 VAL 64 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.85 1sdiA1 VAL 64 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.93 1sdiA1 GLY 65 H -0.08 0.12 -0.22 -0.55 8.43 7.71 1sdiA1 GLY 65 HA2 -0.08 -0.03 0.19 -0.51 4.01 3.58 1sdiA1 GLY 65 HA3 -0.13 0.26 0.32 -0.51 4.01 3.95 1sdiA1 LEU 66 H -0.08 0.62 -0.12 -0.55 8.37 8.25 1sdiA1 LEU 66 HA -0.08 0.02 0.44 -0.75 4.35 3.98 1sdiA1 LEU 66 HB2 -0.05 0.06 0.11 -0.04 1.64 1.72 1sdiA1 LEU 66 HB3 -0.04 0.01 0.01 -0.04 1.64 1.57 1sdiA1 LEU 66 HG -0.11 0.05 -0.00 -0.04 1.64 1.54 1sdiA1 LEU 66 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.64 1sdiA1 LEU 66 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 1sdiA1 GLU 67 H -0.04 0.61 -0.07 -0.55 8.60 8.55 1sdiA1 GLU 67 HA -0.03 0.03 0.42 -0.75 4.29 3.96 1sdiA1 GLU 67 HB2 -0.03 0.11 0.17 -0.04 2.09 2.30 1sdiA1 GLU 67 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.86 1sdiA1 GLU 67 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.28 1sdiA1 GLU 67 HG3 -0.02 0.15 0.07 -0.04 2.34 2.50 1sdiA1 THR 68 H -0.04 0.60 -0.12 -0.55 8.28 8.17 1sdiA1 THR 68 HA -0.03 -0.03 0.47 -0.75 4.39 4.04 1sdiA1 THR 68 HB -0.05 0.09 0.02 -0.04 4.32 4.33 1sdiA1 THR 68 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 1sdiA1 LEU 69 H -0.06 0.54 -0.27 -0.55 8.37 8.03 1sdiA1 LEU 69 HA -0.07 -0.03 0.31 -0.75 4.35 3.81 1sdiA1 LEU 69 HB2 -0.09 0.03 0.05 -0.04 1.64 1.59 1sdiA1 LEU 69 HB3 -0.07 0.17 0.18 -0.04 1.64 1.88 1sdiA1 LEU 69 HG -0.08 -0.05 -0.04 -0.04 1.64 1.42 1sdiA1 LEU 69 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.71 1sdiA1 LEU 69 HD23 -0.04 -0.01 -0.31 -0.04 0.89 0.48 1sdiA1 LEU 70 H -0.04 0.38 -0.33 -0.55 8.37 7.83 1sdiA1 LEU 70 HA -0.03 0.00 0.29 -0.75 4.35 3.86 1sdiA1 LEU 70 HB2 -0.03 0.15 0.15 -0.04 1.64 1.87 1sdiA1 LEU 70 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 1sdiA1 LEU 70 HG -0.03 0.27 0.11 -0.04 1.64 1.95 1sdiA1 LEU 70 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.85 1sdiA1 LEU 70 HD23 -0.02 -0.04 0.00 -0.04 0.89 0.79 1sdiA1 GLY 71 H -0.03 0.35 -0.16 -0.55 8.43 8.05 1sdiA1 GLY 71 HA2 -0.03 0.01 0.44 -0.51 4.01 3.93 1sdiA1 GLY 71 HA3 -0.03 0.01 0.33 -0.51 4.01 3.80 1sdiA1 VAL 72 H -0.04 0.55 -0.07 -0.55 8.24 8.14 1sdiA1 VAL 72 HA -0.04 -0.00 0.35 -0.75 4.13 3.69 1sdiA1 VAL 72 HB -0.06 0.05 0.10 -0.04 2.12 2.17 1sdiA1 VAL 72 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.72 1sdiA1 VAL 72 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.74 1sdiA1 LEU 73 H -0.04 0.59 -0.12 -0.55 8.37 8.25 1sdiA1 LEU 73 HA -0.02 0.07 0.51 -0.75 4.35 4.16 1sdiA1 LEU 73 HB2 -0.02 0.07 0.05 -0.04 1.64 1.70 1sdiA1 LEU 73 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.53 1sdiA1 LEU 73 HG -0.04 0.11 0.03 -0.04 1.64 1.70 1sdiA1 LEU 73 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.82 1sdiA1 LEU 73 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 1sdiA1 ASN 74 H -0.02 0.22 -0.23 -0.55 8.53 7.96 1sdiA1 ASN 74 HA -0.01 0.23 0.97 -0.75 4.76 5.20 1sdiA1 ASN 74 HB2 -0.02 0.08 -0.00 -0.04 2.88 2.90 1sdiA1 ASN 74 HB3 -0.01 -0.08 0.06 -0.04 2.79 2.71 1sdiA1 ASN 74 HD21 -0.02 -0.10 -0.05 -0.04 7.03 6.82 1sdiA1 ASN 74 HD22 -0.02 0.32 0.11 -0.04 7.74 8.10 1sdiA1 ALA 75 H -0.02 0.61 0.12 -0.55 8.40 8.55 1sdiA1 ALA 75 HA -0.02 0.01 0.69 -0.75 4.34 4.27 1sdiA1 ALA 75 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 1sdiA1 SER 76 H -0.01 0.13 0.01 -0.55 8.46 8.04 1sdiA1 SER 76 HA -0.02 0.35 0.81 -0.75 4.49 4.88 1sdiA1 SER 76 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 1sdiA1 SER 76 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.86 1sdiA1 SER 77 H -0.02 0.10 -0.05 -0.55 8.46 7.94 1sdiA1 SER 77 HA -0.01 0.17 0.13 -0.75 4.49 4.01 1sdiA1 SER 77 HB2 -0.02 0.16 0.17 -0.04 3.95 4.22 1sdiA1 SER 77 HB3 -0.02 -0.22 0.16 -0.04 3.93 3.81 1sdiA1 ARG 78 H -0.02 0.19 0.00 -0.55 8.46 8.08 1sdiA1 ARG 78 HA -0.02 0.19 0.61 -0.75 4.34 4.36 1sdiA1 ARG 78 HB2 -0.02 0.03 0.15 -0.04 1.90 2.03 1sdiA1 ARG 78 HB3 -0.01 0.05 0.08 -0.04 1.80 1.87 1sdiA1 ARG 78 HG2 -0.01 -0.08 0.02 -0.04 1.67 1.55 1sdiA1 ARG 78 HG3 -0.01 -0.00 -0.22 -0.04 1.67 1.40 1sdiA1 ARG 78 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1sdiA1 ARG 78 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 1sdiA1 GLN 79 H -0.02 -0.01 -0.16 -0.55 8.47 7.74 1sdiA1 GLN 79 HA -0.03 0.24 0.68 -0.75 4.36 4.50 1sdiA1 GLN 79 HB2 -0.01 -0.07 0.13 -0.04 2.15 2.15 1sdiA1 GLN 79 HB3 -0.01 0.12 -0.11 -0.04 2.02 1.97 1sdiA1 GLN 79 HG2 -0.01 -0.09 -0.03 -0.04 2.40 2.23 1sdiA1 GLN 79 HG3 -0.01 -0.01 -0.15 -0.04 2.39 2.18 1sdiA1 GLN 79 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.95 1sdiA1 GLN 79 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1sdiA1 GLY 80 H -0.02 0.18 0.09 -0.55 8.43 8.14 1sdiA1 GLY 80 HA2 -0.02 0.10 0.36 -0.51 4.01 3.94 1sdiA1 GLY 80 HA3 -0.03 0.13 0.67 -0.51 4.01 4.27 1sdiA1 LEU 81 H -0.04 0.21 0.16 -0.55 8.37 8.15 1sdiA1 LEU 81 HA -0.04 0.14 0.36 -0.75 4.35 4.06 1sdiA1 LEU 81 HB2 -0.07 -0.00 0.13 -0.04 1.64 1.66 1sdiA1 LEU 81 HB3 -0.11 0.06 0.06 -0.04 1.64 1.62 1sdiA1 LEU 81 HG -0.05 -0.08 0.08 -0.04 1.64 1.55 1sdiA1 LEU 81 HD13 -0.10 0.02 0.03 -0.04 0.93 0.83 1sdiA1 LEU 81 HD23 -0.18 0.03 0.00 -0.04 0.89 0.70 1sdiA1 ASN 82 H -0.04 0.07 -0.22 -0.55 8.53 7.79 1sdiA1 ASN 82 HA -0.04 0.00 0.26 -0.75 4.76 4.23 1sdiA1 ASN 82 HB2 -0.03 0.07 0.02 -0.04 2.88 2.90 1sdiA1 ASN 82 HB3 -0.03 0.00 0.03 -0.04 2.79 2.75 1sdiA1 ASN 82 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 1sdiA1 ASN 82 HD22 -0.03 0.04 0.02 -0.04 7.74 7.73 1sdiA1 ALA 83 H -0.05 0.27 -0.59 -0.55 8.40 7.48 1sdiA1 ALA 83 HA -0.06 0.13 0.36 -0.75 4.34 4.02 1sdiA1 ALA 83 HB3 -0.05 0.05 -0.33 -0.04 1.41 1.04 1sdiA1 GLU 84 H -0.09 0.33 -0.37 -0.55 8.60 7.92 1sdiA1 GLU 84 HA -0.28 0.07 0.41 -0.75 4.29 3.73 1sdiA1 GLU 84 HB2 -0.09 0.13 0.08 -0.04 2.09 2.17 1sdiA1 GLU 84 HB3 -0.32 -0.00 -0.02 -0.04 1.99 1.60 1sdiA1 GLU 84 HG2 -0.09 0.00 -0.00 -0.04 2.34 2.21 1sdiA1 GLU 84 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 1sdiA1 LEU 85 H -0.10 0.30 -0.25 -0.55 8.37 7.79 1sdiA1 LEU 85 HA 0.01 0.04 0.37 -0.75 4.35 4.02 1sdiA1 LEU 85 HB2 -0.04 0.19 0.14 -0.04 1.64 1.89 1sdiA1 LEU 85 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.57 1sdiA1 LEU 85 HG -0.02 0.03 0.03 -0.04 1.64 1.64 1sdiA1 LEU 85 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 1sdiA1 LEU 85 HD23 0.07 -0.00 -0.14 -0.04 0.89 0.77 1sdiA1 THR 86 H -0.08 0.31 -0.19 -0.55 8.28 7.77 1sdiA1 THR 86 HA -0.05 0.01 0.39 -0.75 4.39 3.98 1sdiA1 THR 86 HB -0.06 0.09 0.15 -0.04 4.32 4.46 1sdiA1 THR 86 HG23 -0.04 0.00 -0.01 -0.04 1.22 1.14 1sdiA1 ARG 87 H -0.14 0.53 -0.14 -0.55 8.46 8.16 1sdiA1 ARG 87 HA -0.05 -0.00 0.45 -0.75 4.34 3.99 1sdiA1 ARG 87 HB2 -0.29 0.10 0.18 -0.04 1.90 1.85 1sdiA1 ARG 87 HB3 -0.10 -0.04 0.05 -0.04 1.80 1.67 1sdiA1 ARG 87 HG2 -0.06 -0.06 0.03 -0.04 1.67 1.54 1sdiA1 ARG 87 HG3 -0.11 0.34 0.09 -0.04 1.67 1.95 1sdiA1 ARG 87 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.11 1sdiA1 ARG 87 HD3 -0.05 0.00 -0.02 -0.04 3.22 3.11 1sdiA1 TYR 88 H -0.23 0.55 -0.16 -0.55 8.29 7.90 1sdiA1 TYR 88 HA -0.01 0.04 0.41 -0.75 4.56 4.24 1sdiA1 TYR 88 HB2 -0.03 0.07 0.13 -0.04 3.06 3.19 1sdiA1 TYR 88 HB3 -0.03 -0.06 -0.01 -0.04 2.98 2.84 1sdiA1 TYR 88 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.02 1sdiA1 TYR 88 HE2 0.01 0.09 -0.06 -0.04 6.85 6.85 1sdiA1 THR 89 H 0.03 0.52 -0.15 -0.55 8.28 8.13 1sdiA1 THR 89 HA -0.02 0.01 0.29 -0.75 4.39 3.91 1sdiA1 THR 89 HB -0.05 0.12 0.19 -0.04 4.32 4.54 1sdiA1 THR 89 HG23 -0.16 -0.02 -0.13 -0.04 1.22 0.87 1sdiA1 LEU 90 H -0.01 0.63 -0.06 -0.55 8.37 8.38 1sdiA1 LEU 90 HA -0.00 -0.02 0.38 -0.75 4.35 3.96 1sdiA1 LEU 90 HB2 0.00 0.11 0.14 -0.04 1.64 1.85 1sdiA1 LEU 90 HB3 0.02 -0.05 0.04 -0.04 1.64 1.60 1sdiA1 LEU 90 HG -0.03 0.09 0.08 -0.04 1.64 1.74 1sdiA1 LEU 90 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1sdiA1 LEU 90 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1sdiA1 SER 91 H 0.05 0.55 -0.21 -0.55 8.46 8.31 1sdiA1 SER 91 HA 0.05 0.01 0.36 -0.75 4.49 4.15 1sdiA1 SER 91 HB2 0.11 0.08 0.16 -0.04 3.95 4.26 1sdiA1 SER 91 HB3 0.09 -0.05 0.03 -0.04 3.93 3.96 1sdiA1 LEU 92 H 0.06 0.60 -0.13 -0.55 8.37 8.35 1sdiA1 LEU 92 HA 0.08 0.01 0.49 -0.75 4.35 4.18 1sdiA1 LEU 92 HB2 0.01 0.15 0.13 -0.04 1.64 1.89 1sdiA1 LEU 92 HB3 0.04 -0.04 -0.09 -0.04 1.64 1.51 1sdiA1 LEU 92 HG 0.04 0.11 0.05 -0.04 1.64 1.80 1sdiA1 LEU 92 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 1sdiA1 LEU 92 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.84 1sdiA1 MET 93 H 0.04 0.43 -0.25 -0.55 8.47 8.14 1sdiA1 MET 93 HA 0.18 -0.00 0.40 -0.75 4.52 4.35 1sdiA1 MET 93 HB2 0.07 0.17 0.20 -0.04 2.15 2.55 1sdiA1 MET 93 HB3 0.23 -0.09 -0.02 -0.04 2.03 2.11 1sdiA1 MET 93 HG2 -0.04 -0.07 -0.01 -0.04 2.63 2.47 1sdiA1 MET 93 HG3 -0.13 0.13 0.02 -0.04 2.56 2.54 1sdiA1 MET 93 HE3 -0.84 -0.02 -0.08 -0.04 2.10 1.12 1sdiA1 VAL 94 H 0.07 0.63 -0.05 -0.55 8.24 8.34 1sdiA1 VAL 94 HA 0.07 -0.02 0.48 -0.75 4.13 3.91 1sdiA1 VAL 94 HB 0.05 0.10 0.15 -0.04 2.12 2.38 1sdiA1 VAL 94 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.86 1sdiA1 VAL 94 HG23 0.05 0.04 0.04 -0.04 0.95 1.03 1sdiA1 LEU 95 H 0.07 0.54 -0.17 -0.55 8.37 8.25 1sdiA1 LEU 95 HA 0.03 0.05 0.45 -0.75 4.35 4.12 1sdiA1 LEU 95 HB2 0.06 0.11 0.10 -0.04 1.64 1.88 1sdiA1 LEU 95 HB3 0.08 0.03 0.11 -0.04 1.64 1.81 1sdiA1 LEU 95 HG 0.00 -0.04 -0.10 -0.04 1.64 1.46 1sdiA1 LEU 95 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.82 1sdiA1 LEU 95 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 1sdiA1 GLU 96 H 0.08 0.62 -0.11 -0.55 8.60 8.64 1sdiA1 GLU 96 HA 0.05 0.01 0.38 -0.75 4.29 3.98 1sdiA1 GLU 96 HB2 0.12 0.05 0.13 -0.04 2.09 2.35 1sdiA1 GLU 96 HB3 0.15 0.07 0.06 -0.04 1.99 2.24 1sdiA1 GLU 96 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 1sdiA1 GLU 96 HG3 0.15 -0.05 -0.25 -0.04 2.34 2.15 1sdiA1 ARG 97 H 0.04 0.44 -0.34 -0.55 8.46 8.05 1sdiA1 ARG 97 HA -0.11 0.00 0.49 -0.75 4.34 3.97 1sdiA1 ARG 97 HB2 0.02 0.17 0.18 -0.04 1.90 2.22 1sdiA1 ARG 97 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 1sdiA1 ARG 97 HG2 0.03 0.10 0.05 -0.04 1.67 1.80 1sdiA1 ARG 97 HG3 0.05 -0.08 0.03 -0.04 1.67 1.63 1sdiA1 ARG 97 HD2 -0.17 -0.10 0.03 -0.04 3.22 2.94 1sdiA1 ARG 97 HD3 -0.14 0.00 0.04 -0.04 3.22 3.08 1sdiA1 LYS 98 H 0.01 0.43 -0.15 -0.55 8.42 8.15 1sdiA1 LYS 98 HA -0.01 -0.00 0.41 -0.75 4.32 3.96 1sdiA1 LYS 98 HB2 -0.00 0.13 0.15 -0.04 1.87 2.11 1sdiA1 LYS 98 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.76 1sdiA1 LYS 98 HG2 0.01 0.12 0.04 -0.04 1.46 1.59 1sdiA1 LYS 98 HG3 0.00 0.15 0.00 -0.04 1.46 1.57 1sdiA1 LYS 98 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1sdiA1 LYS 98 HD3 0.00 -0.09 -0.03 -0.04 1.68 1.53 1sdiA1 LYS 98 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1sdiA1 LYS 98 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 1sdiA1 LEU 99 H -0.00 0.58 -0.07 -0.55 8.37 8.33 1sdiA1 LEU 99 HA -0.02 0.04 0.53 -0.75 4.35 4.16 1sdiA1 LEU 99 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 1sdiA1 LEU 99 HB3 0.01 0.10 0.19 -0.04 1.64 1.89 1sdiA1 LEU 99 HG 0.00 -0.04 -0.31 -0.04 1.64 1.24 1sdiA1 LEU 99 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1sdiA1 LEU 99 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 1sdiA1 SER 100 H -0.03 0.62 -0.12 -0.55 8.46 8.39 1sdiA1 SER 100 HA -0.02 -0.03 0.41 -0.75 4.49 4.09 1sdiA1 SER 100 HB2 -0.09 0.07 0.12 -0.04 3.95 4.01 1sdiA1 SER 100 HB3 -0.05 -0.07 0.11 -0.04 3.93 3.87 1sdiA1 SER 101 H -0.03 0.33 -0.46 -0.55 8.46 7.75 1sdiA1 SER 101 HA -0.02 0.06 0.73 -0.75 4.49 4.50 1sdiA1 SER 101 HB2 -0.02 0.11 0.10 -0.04 3.95 4.10 1sdiA1 SER 101 HB3 -0.02 -0.11 0.03 -0.04 3.93 3.79 1sdiA1 ALA 102 H -0.02 0.37 -0.19 -0.55 8.40 8.02 1sdiA1 ALA 102 HA -0.01 -0.00 0.59 -0.75 4.34 4.16 1sdiA1 ALA 102 HB3 -0.02 0.04 0.16 -0.04 1.41 1.56 1sdiA1 LYS 103 H -0.01 0.14 0.22 -0.55 8.42 8.22 1sdiA1 LYS 103 HA -0.01 0.00 0.40 -0.75 4.32 3.95 1sdiA1 LYS 103 HB2 -0.01 0.05 0.18 -0.04 1.87 2.05 1sdiA1 LYS 103 HB3 -0.01 -0.00 0.18 -0.04 1.79 1.92 1sdiA1 LYS 103 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.41 1sdiA1 LYS 103 HG3 -0.01 0.00 -0.20 -0.04 1.46 1.22 1sdiA1 LYS 103 HD2 -0.01 -0.00 0.08 -0.04 1.69 1.72 1sdiA1 LYS 103 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 1sdiA1 LYS 103 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1sdiA1 LYS 103 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1sdiA1 GLY 104 H -0.01 0.14 0.24 -0.55 8.43 8.25 1sdiA1 GLY 104 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.85 1sdiA1 GLY 104 HA3 -0.01 0.16 0.41 -0.51 4.01 4.06 1sdiA1 ALA 105 H -0.01 0.62 -0.34 -0.55 8.40 8.13 1sdiA1 ALA 105 HA -0.01 0.05 0.35 -0.75 4.34 3.98 1sdiA1 ALA 105 HB3 -0.01 0.09 0.11 -0.04 1.41 1.56 1sdiA1 LEU 106 H -0.01 0.22 -0.03 -0.55 8.37 8.01 1sdiA1 LEU 106 HA 0.00 0.09 0.47 -0.75 4.35 4.16 1sdiA1 LEU 106 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 1sdiA1 LEU 106 HB3 0.00 0.00 -0.00 -0.04 1.64 1.60 1sdiA1 LEU 106 HG -0.00 0.10 -0.10 -0.04 1.64 1.59 1sdiA1 LEU 106 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1sdiA1 LEU 106 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1sdiA1 ASP 107 H -0.00 0.07 -0.33 -0.55 8.40 7.59 1sdiA1 ASP 107 HA -0.00 0.04 0.40 -0.75 4.63 4.32 1sdiA1 ASP 107 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.72 1sdiA1 ASP 107 HB3 -0.00 0.19 0.16 -0.04 2.70 3.00 1sdiA1 THR 108 H -0.00 0.55 -0.04 -0.55 8.28 8.24 1sdiA1 THR 108 HA -0.00 -0.02 0.41 -0.75 4.39 4.03 1sdiA1 THR 108 HB -0.01 0.17 0.18 -0.04 4.32 4.61 1sdiA1 THR 108 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1sdiA1 LEU 109 H -0.00 0.68 -0.09 -0.55 8.37 8.40 1sdiA1 LEU 109 HA 0.00 -0.01 0.46 -0.75 4.35 4.05 1sdiA1 LEU 109 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 1sdiA1 LEU 109 HB3 0.01 0.09 0.18 -0.04 1.64 1.87 1sdiA1 LEU 109 HG 0.02 0.00 -0.19 -0.04 1.64 1.43 1sdiA1 LEU 109 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 1sdiA1 LEU 109 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1sdiA1 GLY 110 H 0.00 0.62 -0.06 -0.55 8.43 8.44 1sdiA1 GLY 110 HA2 0.01 0.02 0.42 -0.51 4.01 3.94 1sdiA1 GLY 110 HA3 0.00 0.04 0.31 -0.51 4.01 3.86 1sdiA1 ASN 111 H 0.00 0.58 -0.14 -0.55 8.53 8.43 1sdiA1 ASN 111 HA 0.00 -0.01 0.50 -0.75 4.76 4.50 1sdiA1 ASN 111 HB2 0.00 0.15 0.20 -0.04 2.88 3.19 1sdiA1 ASN 111 HB3 0.00 -0.05 0.04 -0.04 2.79 2.74 1sdiA1 ASN 111 HD21 0.00 -0.10 -0.01 -0.04 7.03 6.89 1sdiA1 ASN 111 HD22 0.00 0.37 -0.03 -0.04 7.74 8.04 1sdiA1 ARG 112 H 0.00 0.65 -0.06 -0.55 8.46 8.51 1sdiA1 ARG 112 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 1sdiA1 ARG 112 HB2 0.01 0.13 0.20 -0.04 1.90 2.19 1sdiA1 ARG 112 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 1sdiA1 ARG 112 HG2 0.00 0.07 0.05 -0.04 1.67 1.75 1sdiA1 ARG 112 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.60 1sdiA1 ARG 112 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 1sdiA1 ARG 112 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1sdiA1 ILE 113 H 0.01 0.60 -0.09 -0.55 8.25 8.23 1sdiA1 ILE 113 HA 0.02 -0.01 0.41 -0.75 4.18 3.84 1sdiA1 ILE 113 HB 0.01 0.08 0.18 -0.04 1.89 2.11 1sdiA1 ILE 113 HG12 0.02 -0.07 0.02 -0.04 1.49 1.42 1sdiA1 ILE 113 HG13 0.02 0.03 0.06 -0.04 1.21 1.28 1sdiA1 ILE 113 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1sdiA1 ILE 113 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1sdiA1 ASN 114 H 0.01 0.61 -0.06 -0.55 8.53 8.54 1sdiA1 ASN 114 HA 0.01 0.04 0.43 -0.75 4.76 4.48 1sdiA1 ASN 114 HB2 0.00 0.13 0.17 -0.04 2.88 3.14 1sdiA1 ASN 114 HB3 0.00 0.02 0.07 -0.04 2.79 2.84 1sdiA1 ASN 114 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 1sdiA1 ASN 114 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1sdiA1 GLY 115 H 0.01 0.47 -0.38 -0.55 8.43 7.98 1sdiA1 GLY 115 HA2 0.01 -0.03 0.48 -0.51 4.01 3.96 1sdiA1 GLY 115 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 1sdiA1 LEU 116 H 0.01 0.60 -0.41 -0.55 8.37 8.03 1sdiA1 LEU 116 HA 0.02 -0.02 0.57 -0.75 4.35 4.17 1sdiA1 LEU 116 HB2 0.02 0.19 0.09 -0.04 1.64 1.90 1sdiA1 LEU 116 HB3 0.03 -0.14 0.09 -0.04 1.64 1.57 1sdiA1 LEU 116 HG 0.02 0.20 0.13 -0.04 1.64 1.94 1sdiA1 LEU 116 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1sdiA1 LEU 116 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 1sdiA1 GLN 117 H 0.01 0.52 -0.32 -0.55 8.47 8.14 1sdiA1 GLN 117 HA 0.01 -0.03 0.58 -0.75 4.36 4.16 1sdiA1 GLN 117 HB2 0.00 0.12 0.10 -0.04 2.15 2.33 1sdiA1 GLN 117 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.95 1sdiA1 GLN 117 HG2 -0.00 -0.07 0.07 -0.04 2.40 2.36 1sdiA1 GLN 117 HG3 0.01 0.11 0.13 -0.04 2.39 2.59 1sdiA1 GLN 117 HE21 -0.00 -0.09 0.04 -0.04 6.97 6.88 1sdiA1 GLN 117 HE22 0.00 0.46 0.18 -0.04 7.69 8.29 1sdiA1 ARG 118 H 0.02 0.61 -0.25 -0.55 8.46 8.29 1sdiA1 ARG 118 HA 0.03 0.02 0.41 -0.75 4.34 4.05 1sdiA1 ARG 118 HB2 0.04 0.00 0.09 -0.04 1.90 1.99 1sdiA1 ARG 118 HB3 0.05 0.00 0.04 -0.04 1.80 1.85 1sdiA1 ARG 118 HG2 0.03 0.00 0.06 -0.04 1.67 1.72 1sdiA1 ARG 118 HG3 0.02 -0.01 0.14 -0.04 1.67 1.78 1sdiA1 ARG 118 HD2 0.02 0.00 0.04 -0.04 3.22 3.24 1sdiA1 ARG 118 HD3 0.02 0.05 0.13 -0.04 3.22 3.38 1sdiA1 GLN 119 H 0.06 0.29 -0.27 -0.55 8.47 8.00 1sdiA1 GLN 119 HA 0.24 0.14 0.80 -0.75 4.36 4.79 1sdiA1 GLN 119 HB2 0.07 0.11 0.04 -0.04 2.15 2.33 1sdiA1 GLN 119 HB3 0.14 -0.11 -0.03 -0.04 2.02 1.98 1sdiA1 GLN 119 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.26 1sdiA1 GLN 119 HG3 0.09 0.02 -0.12 -0.04 2.39 2.34 1sdiA1 GLN 119 HE21 0.03 0.09 0.02 -0.04 6.97 7.07 1sdiA1 GLN 119 HE22 0.04 0.13 0.14 -0.04 7.69 7.96 1sdiA1 LEU 120 H 0.05 0.51 0.13 -0.55 8.37 8.52 1sdiA1 LEU 120 HA 0.09 0.18 0.32 -0.75 4.35 4.19 1sdiA1 LEU 120 HB2 0.02 -0.01 0.10 -0.04 1.64 1.70 1sdiA1 LEU 120 HB3 0.02 -0.03 0.02 -0.04 1.64 1.62 1sdiA1 LEU 120 HG 0.05 0.07 -0.01 -0.04 1.64 1.70 1sdiA1 LEU 120 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.77 1sdiA1 LEU 120 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 1sdiA1 GLU 121 H -0.05 0.32 -0.40 -0.55 8.60 7.92 1sdiA1 GLU 121 HA -0.13 0.03 0.46 -0.75 4.29 3.89 1sdiA1 GLU 121 HB2 -0.18 0.07 0.08 -0.04 2.09 2.03 1sdiA1 GLU 121 HB3 -0.47 0.05 -0.01 -0.04 1.99 1.53 1sdiA1 GLU 121 HG2 -0.70 -0.01 -0.20 -0.04 2.34 1.40 1sdiA1 GLU 121 HG3 -0.22 -0.04 0.04 -0.04 2.34 2.08 1sdiA1 HIS 122 H -0.03 0.28 -0.31 -0.55 8.41 7.80 1sdiA1 HIS 122 HA -0.18 0.15 0.72 -0.75 4.63 4.56 1sdiA1 HIS 122 HB2 -0.14 0.00 0.04 -0.04 3.26 3.12 1sdiA1 HIS 122 HB3 -0.59 0.00 0.04 -0.04 3.20 2.61 1sdiA1 HIS 122 HD2 0.06 0.00 0.05 -0.04 6.97 7.03 1sdiA1 HIS 122 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.61 1sdiA1 PHE 123 H 0.14 0.42 0.06 -0.55 8.34 8.41 1sdiA1 PHE 123 HA 0.04 0.09 0.89 -0.75 4.62 4.88 1sdiA1 PHE 123 HB2 0.04 0.11 -0.05 -0.04 3.15 3.21 1sdiA1 PHE 123 HB3 0.03 -0.15 -0.02 -0.04 3.06 2.88 1sdiA1 PHE 123 HD2 0.06 0.03 0.02 -0.04 7.28 7.35 1sdiA1 PHE 123 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 1sdiA1 PHE 123 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 1sdiA1 ASP 124 H 0.15 0.04 0.14 -0.55 8.40 8.18 1sdiA1 ASP 124 HA 0.06 0.23 0.42 -0.75 4.63 4.59 1sdiA1 ASP 124 HB2 0.06 -0.07 0.09 -0.04 2.71 2.75 1sdiA1 ASP 124 HB3 0.03 -0.12 0.04 -0.04 2.70 2.61 1sdiA1 LEU 125 H 0.06 0.18 0.16 -0.55 8.37 8.22 1sdiA1 LEU 125 HA 0.06 0.13 0.25 -0.75 4.35 4.04 1sdiA1 LEU 125 HB2 0.08 0.08 0.11 -0.04 1.64 1.86 1sdiA1 LEU 125 HB3 0.09 -0.08 0.10 -0.04 1.64 1.71 1sdiA1 LEU 125 HG 0.09 -0.03 -0.29 -0.04 1.64 1.37 1sdiA1 LEU 125 HD13 0.05 0.03 -0.05 -0.04 0.93 0.91 1sdiA1 LEU 125 HD23 0.16 -0.00 -0.13 -0.04 0.89 0.88 1sdiA1 GLN 126 H 0.01 0.02 -0.21 -0.55 8.47 7.74 1sdiA1 GLN 126 HA 0.01 0.22 0.68 -0.75 4.36 4.52 1sdiA1 GLN 126 HB2 -0.04 -0.02 -0.04 -0.04 2.15 2.00 1sdiA1 GLN 126 HB3 -0.03 0.01 0.11 -0.04 2.02 2.08 1sdiA1 GLN 126 HG2 -0.07 -0.08 -0.04 -0.04 2.40 2.18 1sdiA1 GLN 126 HG3 -0.20 0.01 -0.01 -0.04 2.39 2.15 1sdiA1 GLN 126 HE21 0.02 -0.02 -0.11 -0.04 6.97 6.82 1sdiA1 GLN 126 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 1sdiA1 SER 127 H 0.04 0.35 -0.43 -0.55 8.46 7.88 1sdiA1 SER 127 HA 0.03 0.09 0.50 -0.75 4.49 4.35 1sdiA1 SER 127 HB2 0.09 -0.05 0.12 -0.04 3.95 4.06 1sdiA1 SER 127 HB3 0.12 -0.03 0.12 -0.04 3.93 4.10 1sdiA1 GLU 128 H -0.00 0.17 0.16 -0.55 8.60 8.39 1sdiA1 GLU 128 HA -0.03 0.12 0.50 -0.75 4.29 4.13 1sdiA1 GLU 128 HB2 -0.04 -0.00 0.10 -0.04 2.09 2.11 1sdiA1 GLU 128 HB3 -0.04 0.04 0.03 -0.04 1.99 1.98 1sdiA1 GLU 128 HG2 -0.01 0.03 0.08 -0.04 2.34 2.40 1sdiA1 GLU 128 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.41 1sdiA1 THR 129 H -0.15 0.08 -0.17 -0.55 8.28 7.50 1sdiA1 THR 129 HA -0.21 0.10 0.38 -0.75 4.39 3.91 1sdiA1 THR 129 HB -0.55 -0.04 0.03 -0.04 4.32 3.73 1sdiA1 THR 129 HG23 -0.68 0.03 -0.12 -0.04 1.22 0.42 1sdiA1 LEU 130 H -0.05 0.10 -0.31 -0.55 8.37 7.56 1sdiA1 LEU 130 HA -0.02 0.07 0.44 -0.75 4.35 4.09 1sdiA1 LEU 130 HB2 0.03 0.04 0.02 -0.04 1.64 1.69 1sdiA1 LEU 130 HB3 0.02 0.21 -0.02 -0.04 1.64 1.80 1sdiA1 LEU 130 HG 0.06 -0.03 -0.17 -0.04 1.64 1.46 1sdiA1 LEU 130 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 1sdiA1 LEU 130 HD23 0.09 -0.03 -0.30 -0.04 0.89 0.61 1sdiA1 MET 131 H -0.02 0.50 -0.20 -0.55 8.47 8.20 1sdiA1 MET 131 HA -0.01 0.04 0.36 -0.75 4.52 4.17 1sdiA1 MET 131 HB2 -0.02 0.20 0.08 -0.04 2.15 2.37 1sdiA1 MET 131 HB3 -0.02 0.00 -0.01 -0.04 2.03 1.96 1sdiA1 MET 131 HG2 -0.01 -0.01 -0.07 -0.04 2.63 2.50 1sdiA1 MET 131 HG3 -0.02 -0.05 -0.27 -0.04 2.56 2.18 1sdiA1 MET 131 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 1sdiA1 SER 132 H -0.04 0.51 -0.28 -0.55 8.46 8.10 1sdiA1 SER 132 HA -0.02 0.00 0.32 -0.75 4.49 4.04 1sdiA1 SER 132 HB2 -0.06 0.00 0.16 -0.04 3.95 4.01 1sdiA1 SER 132 HB3 -0.04 0.00 0.00 -0.04 3.93 3.85 1sdiA1 ALA 133 H -0.03 0.44 -0.15 -0.55 8.40 8.11 1sdiA1 ALA 133 HA -0.01 0.03 0.46 -0.75 4.34 4.06 1sdiA1 ALA 133 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1sdiA1 MET 134 H 0.00 0.70 -0.09 -0.55 8.47 8.54 1sdiA1 MET 134 HA 0.03 0.05 0.51 -0.75 4.52 4.35 1sdiA1 MET 134 HB2 0.01 0.08 0.18 -0.04 2.15 2.37 1sdiA1 MET 134 HB3 0.02 -0.05 0.08 -0.04 2.03 2.04 1sdiA1 MET 134 HG2 0.02 -0.02 0.03 -0.04 2.63 2.63 1sdiA1 MET 134 HG3 0.02 0.11 0.06 -0.04 2.56 2.70 1sdiA1 MET 134 HE3 0.02 -0.01 -0.15 -0.04 2.10 1.92 1sdiA1 ALA 135 H 0.01 0.65 -0.07 -0.55 8.40 8.44 1sdiA1 ALA 135 HA 0.05 -0.06 0.30 -0.75 4.34 3.88 1sdiA1 ALA 135 HB3 0.01 0.07 0.16 -0.04 1.41 1.61 1sdiA1 ALA 136 H 0.02 0.49 -0.27 -0.55 8.40 8.10 1sdiA1 ALA 136 HA 0.03 -0.03 0.32 -0.75 4.34 3.91 1sdiA1 ALA 136 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 1sdiA1 ILE 137 H 0.04 0.41 -0.26 -0.55 8.25 7.89 1sdiA1 ILE 137 HA 0.02 0.02 0.42 -0.75 4.18 3.88 1sdiA1 ILE 137 HB 0.05 0.15 0.16 -0.04 1.89 2.20 1sdiA1 ILE 137 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.38 1sdiA1 ILE 137 HG13 0.02 0.24 0.10 -0.04 1.21 1.53 1sdiA1 ILE 137 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 1sdiA1 ILE 137 HD13 0.02 0.00 -0.17 -0.04 0.88 0.69 1sdiA1 TYR 138 H 0.15 0.51 -0.08 -0.55 8.29 8.31 1sdiA1 TYR 138 HA -0.00 -0.02 0.46 -0.75 4.56 4.24 1sdiA1 TYR 138 HB2 -0.01 0.04 0.13 -0.04 3.06 3.18 1sdiA1 TYR 138 HB3 -0.01 0.12 0.17 -0.04 2.98 3.22 1sdiA1 TYR 138 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.03 1sdiA1 TYR 138 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.74 1sdiA1 VAL 139 H 0.12 0.66 -0.04 -0.55 8.24 8.43 1sdiA1 VAL 139 HA -0.06 -0.02 0.44 -0.75 4.13 3.73 1sdiA1 VAL 139 HB 0.04 0.05 0.09 -0.04 2.12 2.25 1sdiA1 VAL 139 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1sdiA1 VAL 139 HG23 0.12 0.01 0.01 -0.04 0.95 1.05 1sdiA1 ASP 140 H -0.02 0.57 -0.15 -0.55 8.40 8.25 1sdiA1 ASP 140 HA -0.03 0.05 0.43 -0.75 4.63 4.33 1sdiA1 ASP 140 HB2 -0.01 0.05 0.10 -0.04 2.71 2.80 1sdiA1 ASP 140 HB3 -0.02 -0.06 -0.03 -0.04 2.70 2.55 1sdiA1 VAL 141 H -0.06 0.44 -0.04 -0.55 8.24 8.03 1sdiA1 VAL 141 HA -0.04 0.15 0.79 -0.75 4.13 4.27 1sdiA1 VAL 141 HB -0.03 0.10 0.12 -0.04 2.12 2.26 1sdiA1 VAL 141 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.81 1sdiA1 VAL 141 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 1sdiA1 ILE 142 H -0.20 0.34 0.13 -0.55 8.25 7.97 1sdiA1 ILE 142 HA -0.11 0.16 0.60 -0.75 4.18 4.07 1sdiA1 ILE 142 HB -0.49 0.05 0.19 -0.04 1.89 1.60 1sdiA1 ILE 142 HG12 -0.03 0.00 -0.10 -0.04 1.49 1.32 1sdiA1 ILE 142 HG13 -0.06 -0.07 -0.16 -0.04 1.21 0.87 1sdiA1 ILE 142 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.58 1sdiA1 ILE 142 HD13 0.07 -0.02 -0.04 -0.04 0.88 0.85 1sdiA1 SER 143 H -0.52 0.55 0.20 -0.55 8.46 8.14 1sdiA1 SER 143 HA -0.24 -0.02 0.30 -0.75 4.49 3.77 1sdiA1 SER 143 HB2 -0.08 0.00 0.06 -0.04 3.95 3.89 1sdiA1 SER 143 HB3 -0.59 0.00 0.06 -0.04 3.93 3.36 1sdiA1 PRO 144 HA -0.04 0.05 0.37 -0.51 4.44 4.31 1sdiA1 PRO 144 HB2 -0.04 0.06 -0.15 -0.04 2.28 2.10 1sdiA1 PRO 144 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.94 1sdiA1 PRO 144 HG2 -0.05 0.15 -0.11 -0.04 2.03 1.98 1sdiA1 PRO 144 HG3 -0.05 -0.02 0.02 -0.04 2.03 1.94 1sdiA1 PRO 144 HD2 -0.12 0.05 -0.74 -0.04 3.68 2.84 1sdiA1 PRO 144 HD3 -0.13 0.17 -0.04 -0.04 3.65 3.61 1sdiA1 LEU 145 H -0.07 0.52 -0.56 -0.55 8.37 7.71 1sdiA1 LEU 145 HA -0.03 0.03 0.31 -0.75 4.35 3.91 1sdiA1 LEU 145 HB2 -0.04 0.06 -0.01 -0.04 1.64 1.60 1sdiA1 LEU 145 HB3 -0.02 -0.11 0.04 -0.04 1.64 1.51 1sdiA1 LEU 145 HG -0.06 0.14 0.05 -0.04 1.64 1.73 1sdiA1 LEU 145 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1sdiA1 LEU 145 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.75 1sdiA1 GLY 146 H -0.03 0.50 -0.21 -0.55 8.43 8.14 1sdiA1 GLY 146 HA2 -0.00 0.04 0.25 -0.51 4.01 3.78 1sdiA1 GLY 146 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 1sdiA1 PRO 147 HA 0.01 0.01 0.58 -0.51 4.44 4.53 1sdiA1 PRO 147 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 1sdiA1 PRO 147 HB3 0.01 -0.02 0.09 -0.04 2.02 2.07 1sdiA1 PRO 147 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1sdiA1 PRO 147 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1sdiA1 PRO 147 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 1sdiA1 PRO 147 HD3 0.01 0.13 0.15 -0.04 3.65 3.89 1sdiA1 ARG 148 H 0.02 0.03 0.11 -0.55 8.46 8.07 1sdiA1 ARG 148 HA 0.05 0.08 0.30 -0.75 4.34 4.01 1sdiA1 ARG 148 HB2 0.03 -0.07 -0.05 -0.04 1.90 1.78 1sdiA1 ARG 148 HB3 0.05 0.06 -0.01 -0.04 1.80 1.86 1sdiA1 ARG 148 HG2 0.02 -0.04 0.11 -0.04 1.67 1.71 1sdiA1 ARG 148 HG3 0.02 -0.03 0.01 -0.04 1.67 1.64 1sdiA1 ARG 148 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 1sdiA1 ARG 148 HD3 0.01 0.15 -0.03 -0.04 3.22 3.31 1sdiA1 ILE 149 H 0.11 0.10 0.12 -0.55 8.25 8.03 1sdiA1 ILE 149 HA 0.08 0.06 0.60 -0.75 4.18 4.17 1sdiA1 ILE 149 HB 0.10 -0.04 0.07 -0.04 1.89 1.98 1sdiA1 ILE 149 HG12 0.10 0.00 -0.02 -0.04 1.49 1.53 1sdiA1 ILE 149 HG13 0.13 0.06 -0.00 -0.04 1.21 1.35 1sdiA1 ILE 149 HG23 0.11 -0.01 -0.25 -0.04 0.93 0.73 1sdiA1 ILE 149 HD13 0.11 0.00 -0.13 -0.04 0.88 0.82 1sdiA1 GLN 150 H 0.09 0.13 0.07 -0.55 8.47 8.22 1sdiA1 GLN 150 HA 0.06 0.10 0.37 -0.75 4.36 4.14 1sdiA1 GLN 150 HB2 0.06 -0.04 0.14 -0.04 2.15 2.26 1sdiA1 GLN 150 HB3 0.04 -0.01 -0.08 -0.04 2.02 1.93 1sdiA1 GLN 150 HG2 0.04 0.14 -0.02 -0.04 2.40 2.52 1sdiA1 GLN 150 HG3 0.03 -0.03 -0.02 -0.04 2.39 2.32 1sdiA1 GLN 150 HE21 0.02 -0.04 -0.10 -0.04 6.97 6.81 1sdiA1 GLN 150 HE22 0.03 0.15 -0.11 -0.04 7.69 7.72 1sdiA1 VAL 151 H 0.05 0.23 0.14 -0.55 8.24 8.11 1sdiA1 VAL 151 HA 0.25 0.10 0.70 -0.75 4.13 4.43 1sdiA1 VAL 151 HB -0.02 0.00 0.08 -0.04 2.12 2.14 1sdiA1 VAL 151 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.65 1sdiA1 VAL 151 HG23 -0.15 0.03 -0.17 -0.04 0.95 0.61 1sdiA1 THR 152 H 0.16 0.20 0.13 -0.55 8.28 8.22 1sdiA1 THR 152 HA -0.03 0.19 0.82 -0.75 4.39 4.62 1sdiA1 THR 152 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 1sdiA1 THR 152 HG23 0.01 0.01 -0.28 -0.04 1.22 0.93 1sdiA1 GLY 153 H -0.14 0.20 -0.03 -0.55 8.43 7.91 1sdiA1 GLY 153 HA2 -1.05 0.01 0.27 -0.51 4.01 2.72 1sdiA1 GLY 153 HA3 -0.55 0.12 0.12 -0.51 4.01 3.20 1sdiA1 SER 154 H -0.19 0.71 0.25 -0.55 8.46 8.68 1sdiA1 SER 154 HA -0.05 0.17 0.92 -0.75 4.49 4.77 1sdiA1 SER 154 HB2 -0.01 0.13 0.22 -0.04 3.95 4.24 1sdiA1 SER 154 HB3 -0.04 0.10 0.25 -0.04 3.93 4.20 1sdiA1 PRO 155 HA -0.03 0.10 0.33 -0.51 4.44 4.33 1sdiA1 PRO 155 HB2 -0.01 0.01 0.04 -0.04 2.28 2.27 1sdiA1 PRO 155 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 1sdiA1 PRO 155 HG2 -0.01 0.05 0.09 -0.04 2.03 2.11 1sdiA1 PRO 155 HG3 -0.02 0.06 0.06 -0.04 2.03 2.08 1sdiA1 PRO 155 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 1sdiA1 PRO 155 HD3 -0.04 0.37 0.26 -0.04 3.65 4.20 1sdiA1 ALA 156 H -0.01 0.11 -0.16 -0.55 8.40 7.80 1sdiA1 ALA 156 HA -0.01 0.12 0.41 -0.75 4.34 4.11 1sdiA1 ALA 156 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1sdiA1 VAL 157 H -0.01 0.08 -0.24 -0.55 8.24 7.51 1sdiA1 VAL 157 HA -0.00 0.02 0.45 -0.75 4.13 3.84 1sdiA1 VAL 157 HB -0.03 0.18 0.12 -0.04 2.12 2.34 1sdiA1 VAL 157 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 1sdiA1 VAL 157 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.83 1sdiA1 LEU 158 H -0.03 0.49 -0.20 -0.55 8.37 8.09 1sdiA1 LEU 158 HA -0.03 0.01 0.25 -0.75 4.35 3.83 1sdiA1 LEU 158 HB2 -0.03 0.07 0.05 -0.04 1.64 1.69 1sdiA1 LEU 158 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.58 1sdiA1 LEU 158 HG -0.05 0.07 -0.03 -0.04 1.64 1.58 1sdiA1 LEU 158 HD13 -0.06 -0.01 -0.26 -0.04 0.93 0.55 1sdiA1 LEU 158 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 1sdiA1 GLN 159 H -0.01 0.27 -0.62 -0.55 8.47 7.56 1sdiA1 GLN 159 HA -0.01 0.05 0.54 -0.75 4.36 4.18 1sdiA1 GLN 159 HB2 -0.01 0.24 0.12 -0.04 2.15 2.46 1sdiA1 GLN 159 HB3 -0.01 -0.09 0.06 -0.04 2.02 1.95 1sdiA1 GLN 159 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 1sdiA1 GLN 159 HG3 -0.01 0.21 0.01 -0.04 2.39 2.56 1sdiA1 GLN 159 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 1sdiA1 GLN 159 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 1sdiA1 SER 160 H -0.01 0.50 -0.22 -0.55 8.46 8.19 1sdiA1 SER 160 HA -0.01 0.11 0.60 -0.75 4.49 4.44 1sdiA1 SER 160 HB2 -0.00 0.08 0.17 -0.04 3.95 4.16 1sdiA1 SER 160 HB3 -0.01 0.17 0.23 -0.04 3.93 4.29 1sdiA1 PRO 161 HA -0.01 0.13 0.53 -0.51 4.44 4.58 1sdiA1 PRO 161 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 1sdiA1 PRO 161 HB3 -0.01 0.09 0.11 -0.04 2.02 2.17 1sdiA1 PRO 161 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.07 1sdiA1 PRO 161 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 1sdiA1 PRO 161 HD2 -0.01 0.02 0.30 -0.04 3.68 3.95 1sdiA1 PRO 161 HD3 -0.01 0.36 0.29 -0.04 3.65 4.25 1sdiA1 GLN 162 H -0.01 0.15 -0.11 -0.55 8.47 7.95 1sdiA1 GLN 162 HA -0.01 0.09 0.47 -0.75 4.36 4.15 1sdiA1 GLN 162 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 1sdiA1 GLN 162 HB3 -0.01 0.03 0.03 -0.04 2.02 2.04 1sdiA1 GLN 162 HG2 -0.01 0.01 0.05 -0.04 2.40 2.41 1sdiA1 GLN 162 HG3 -0.01 0.01 0.02 -0.04 2.39 2.36 1sdiA1 GLN 162 HE21 -0.01 0.04 0.03 -0.04 6.97 6.99 1sdiA1 GLN 162 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1sdiA1 VAL 163 H -0.01 0.12 -0.22 -0.55 8.24 7.58 1sdiA1 VAL 163 HA -0.01 0.03 0.44 -0.75 4.13 3.83 1sdiA1 VAL 163 HB -0.02 0.20 0.08 -0.04 2.12 2.34 1sdiA1 VAL 163 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 1sdiA1 VAL 163 HG23 0.00 0.00 0.08 -0.04 0.95 0.99 1sdiA1 GLN 164 H -0.02 0.53 -0.19 -0.55 8.47 8.25 1sdiA1 GLN 164 HA -0.04 0.01 0.34 -0.75 4.36 3.93 1sdiA1 GLN 164 HB2 -0.01 0.06 0.16 -0.04 2.15 2.31 1sdiA1 GLN 164 HB3 -0.01 -0.05 -0.01 -0.04 2.02 1.90 1sdiA1 GLN 164 HG2 -0.02 0.24 0.00 -0.04 2.40 2.58 1sdiA1 GLN 164 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.26 1sdiA1 GLN 164 HE21 -0.02 -0.10 0.01 -0.04 6.97 6.81 1sdiA1 GLN 164 HE22 -0.02 0.68 0.15 -0.04 7.69 8.46 1sdiA1 ALA 165 H -0.02 0.55 -0.28 -0.55 8.40 8.11 1sdiA1 ALA 165 HA -0.02 0.01 0.40 -0.75 4.34 3.97 1sdiA1 ALA 165 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 1sdiA1 LYS 166 H -0.03 0.54 -0.11 -0.55 8.42 8.27 1sdiA1 LYS 166 HA -0.03 -0.00 0.37 -0.75 4.32 3.90 1sdiA1 LYS 166 HB2 -0.02 0.14 0.13 -0.04 1.87 2.07 1sdiA1 LYS 166 HB3 -0.02 -0.09 -0.04 -0.04 1.79 1.60 1sdiA1 LYS 166 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 1sdiA1 LYS 166 HG3 -0.01 0.11 0.05 -0.04 1.46 1.57 1sdiA1 LYS 166 HD2 0.00 0.05 -0.05 -0.04 1.69 1.65 1sdiA1 LYS 166 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.53 1sdiA1 LYS 166 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1sdiA1 LYS 166 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.89 1sdiA1 VAL 167 H -0.06 0.64 -0.18 -0.55 8.24 8.09 1sdiA1 VAL 167 HA -0.11 -0.04 0.34 -0.75 4.13 3.56 1sdiA1 VAL 167 HB -0.08 0.13 0.11 -0.04 2.12 2.23 1sdiA1 VAL 167 HG13 -0.17 -0.02 -0.16 -0.04 0.97 0.58 1sdiA1 VAL 167 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.78 1sdiA1 ARG 168 H -0.09 0.65 -0.09 -0.55 8.46 8.38 1sdiA1 ARG 168 HA -0.40 -0.01 0.44 -0.75 4.34 3.63 1sdiA1 ARG 168 HB2 -0.04 0.09 0.23 -0.04 1.90 2.15 1sdiA1 ARG 168 HB3 0.01 0.00 0.11 -0.04 1.80 1.87 1sdiA1 ARG 168 HG2 -0.05 0.00 0.10 -0.04 1.67 1.67 1sdiA1 ARG 168 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1sdiA1 ARG 168 HD2 0.31 -0.00 0.01 -0.04 3.22 3.50 1sdiA1 ARG 168 HD3 -0.08 -0.06 0.03 -0.04 3.22 3.07 1sdiA1 ALA 169 H -0.07 0.69 -0.08 -0.55 8.40 8.40 1sdiA1 ALA 169 HA -0.03 0.04 0.39 -0.75 4.34 3.99 1sdiA1 ALA 169 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1sdiA1 THR 170 H -0.10 0.59 -0.19 -0.55 8.28 8.03 1sdiA1 THR 170 HA -0.04 -0.01 0.49 -0.75 4.39 4.08 1sdiA1 THR 170 HB -0.11 0.12 0.12 -0.04 4.32 4.40 1sdiA1 THR 170 HG23 -0.06 -0.05 -0.03 -0.04 1.22 1.03 1sdiA1 LEU 171 H -0.25 0.63 -0.09 -0.55 8.37 8.11 1sdiA1 LEU 171 HA -0.17 -0.03 0.51 -0.75 4.35 3.91 1sdiA1 LEU 171 HB2 -0.87 0.13 0.17 -0.04 1.64 1.03 1sdiA1 LEU 171 HB3 -0.56 -0.05 0.03 -0.04 1.64 1.02 1sdiA1 LEU 171 HG -0.30 0.12 0.02 -0.04 1.64 1.43 1sdiA1 LEU 171 HD13 -0.32 -0.01 -0.07 -0.04 0.93 0.48 1sdiA1 LEU 171 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.55 1sdiA1 LEU 172 H -0.18 0.56 -0.22 -0.55 8.37 7.99 1sdiA1 LEU 172 HA 0.17 -0.02 0.41 -0.75 4.35 4.15 1sdiA1 LEU 172 HB2 0.11 0.03 0.15 -0.04 1.64 1.88 1sdiA1 LEU 172 HB3 0.02 0.22 0.18 -0.04 1.64 2.02 1sdiA1 LEU 172 HG 0.05 -0.00 -0.13 -0.04 1.64 1.52 1sdiA1 LEU 172 HD13 0.11 -0.03 0.00 -0.04 0.93 0.98 1sdiA1 LEU 172 HD23 0.05 0.03 0.05 -0.04 0.89 0.97 1sdiA1 ALA 173 H -0.01 0.44 -0.20 -0.55 8.40 8.09 1sdiA1 ALA 173 HA 0.04 0.05 0.45 -0.75 4.34 4.12 1sdiA1 ALA 173 HB3 0.03 0.04 0.04 -0.04 1.41 1.47 1sdiA1 GLY 174 H -0.01 0.48 -0.17 -0.55 8.43 8.18 1sdiA1 GLY 174 HA2 0.02 0.00 0.47 -0.51 4.01 4.00 1sdiA1 GLY 174 HA3 -0.00 0.04 0.36 -0.51 4.01 3.89 1sdiA1 ILE 175 H 0.07 0.64 -0.05 -0.55 8.25 8.36 1sdiA1 ILE 175 HA 0.10 0.00 0.50 -0.75 4.18 4.03 1sdiA1 ILE 175 HB 0.12 0.15 0.16 -0.04 1.89 2.28 1sdiA1 ILE 175 HG12 0.18 0.15 0.04 -0.04 1.49 1.82 1sdiA1 ILE 175 HG13 0.23 -0.03 -0.04 -0.04 1.21 1.33 1sdiA1 ILE 175 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.82 1sdiA1 ILE 175 HD13 0.12 -0.01 -0.02 -0.04 0.88 0.93 1sdiA1 ARG 176 H 0.07 0.59 -0.16 -0.55 8.46 8.41 1sdiA1 ARG 176 HA 0.06 -0.01 0.44 -0.75 4.34 4.07 1sdiA1 ARG 176 HB2 0.04 0.06 0.13 -0.04 1.90 2.09 1sdiA1 ARG 176 HB3 0.05 0.13 0.13 -0.04 1.80 2.07 1sdiA1 ARG 176 HG2 0.01 -0.09 0.06 -0.04 1.67 1.61 1sdiA1 ARG 176 HG3 -0.00 0.08 -0.01 -0.04 1.67 1.69 1sdiA1 ARG 176 HD2 -0.05 -0.01 -0.23 -0.04 3.22 2.90 1sdiA1 ARG 176 HD3 -0.01 -0.12 -0.48 -0.04 3.22 2.58 1sdiA1 ALA 177 H 0.10 0.60 -0.19 -0.55 8.40 8.36 1sdiA1 ALA 177 HA 0.19 0.02 0.46 -0.75 4.34 4.26 1sdiA1 ALA 177 HB3 0.17 0.05 -0.04 -0.04 1.41 1.55 1sdiA1 ALA 178 H 0.12 0.48 -0.27 -0.55 8.40 8.18 1sdiA1 ALA 178 HA 0.29 -0.07 0.38 -0.75 4.34 4.19 1sdiA1 ALA 178 HB3 0.18 0.03 0.08 -0.04 1.41 1.65 1sdiA1 VAL 179 H 0.15 0.56 -0.16 -0.55 8.24 8.24 1sdiA1 VAL 179 HA 0.15 0.02 0.41 -0.75 4.13 3.96 1sdiA1 VAL 179 HB 0.08 0.18 0.16 -0.04 2.12 2.50 1sdiA1 VAL 179 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 1sdiA1 VAL 179 HG23 0.06 0.04 0.02 -0.04 0.95 1.03 1sdiA1 LEU 180 H 0.14 0.47 -0.18 -0.55 8.37 8.25 1sdiA1 LEU 180 HA 0.09 0.01 0.39 -0.75 4.35 4.09 1sdiA1 LEU 180 HB2 0.07 0.10 0.13 -0.04 1.64 1.90 1sdiA1 LEU 180 HB3 0.18 0.19 0.17 -0.04 1.64 2.14 1sdiA1 LEU 180 HG 0.16 -0.08 -0.19 -0.04 1.64 1.49 1sdiA1 LEU 180 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 1sdiA1 LEU 180 HD23 0.14 -0.01 -0.00 -0.04 0.89 0.98 1sdiA1 TRP 181 H 0.35 0.61 -0.21 -0.55 7.97 8.17 1sdiA1 TRP 181 HA 0.01 -0.07 0.30 -0.75 4.62 4.10 1sdiA1 TRP 181 HB2 0.02 0.09 -0.05 -0.04 3.23 3.26 1sdiA1 TRP 181 HB3 0.01 0.19 0.11 -0.04 3.23 3.50 1sdiA1 TRP 181 HD1 -0.03 0.06 0.05 -0.04 7.22 7.26 1sdiA1 TRP 181 HE1 -0.04 -0.00 -0.03 -0.04 10.20 10.09 1sdiA1 TRP 181 HE3 -0.08 0.17 -0.07 -0.04 7.59 7.57 1sdiA1 TRP 181 HZ2 -0.07 0.02 -0.02 -0.04 7.44 7.33 1sdiA1 TRP 181 HZ3 0.02 0.03 -0.10 -0.04 7.13 7.04 1sdiA1 TRP 181 HH2 -0.07 -0.00 -0.26 -0.04 7.19 6.82 1sdiA1 HIS 182 H 0.26 0.52 -0.24 -0.55 8.41 8.42 1sdiA1 HIS 182 HA -0.36 0.15 0.35 -0.75 4.63 4.01 1sdiA1 HIS 182 HB2 0.02 0.00 0.16 -0.04 3.26 3.39 1sdiA1 HIS 182 HB3 -0.07 0.00 0.02 -0.04 3.20 3.11 1sdiA1 HIS 182 HD2 -0.18 0.00 0.07 -0.04 6.97 6.82 1sdiA1 HIS 182 HE1 0.26 0.00 -0.04 -0.04 7.75 7.93 1sdiA1 GLN 183 H 0.09 0.45 -0.17 -0.55 8.47 8.29 1sdiA1 GLN 183 HA 0.01 0.02 0.41 -0.75 4.36 4.05 1sdiA1 GLN 183 HB2 0.05 0.07 0.15 -0.04 2.15 2.38 1sdiA1 GLN 183 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1sdiA1 GLN 183 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 1sdiA1 GLN 183 HG3 0.06 0.17 0.06 -0.04 2.39 2.64 1sdiA1 GLN 183 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 1sdiA1 GLN 183 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 1sdiA1 VAL 184 H -0.01 0.44 -0.28 -0.55 8.24 7.83 1sdiA1 VAL 184 HA -0.02 0.19 0.76 -0.75 4.13 4.30 1sdiA1 VAL 184 HB 0.02 -0.11 0.08 -0.04 2.12 2.07 1sdiA1 VAL 184 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 1sdiA1 VAL 184 HG23 0.06 0.04 -0.18 -0.04 0.95 0.83 1sdiA1 GLY 185 H -0.16 0.40 -0.27 -0.55 8.43 7.85 1sdiA1 GLY 185 HA2 -0.15 0.04 0.23 -0.51 4.01 3.62 1sdiA1 GLY 185 HA3 -0.14 0.06 0.66 -0.51 4.01 4.08 1sdiA1 GLY 186 H -0.51 0.52 0.09 -0.55 8.43 7.99 1sdiA1 GLY 186 HA2 -0.62 -0.02 0.49 -0.51 4.01 3.36 1sdiA1 GLY 186 HA3 -1.96 0.01 0.22 -0.51 4.01 1.77 1sdiA1 GLY 187 H -0.90 0.21 0.17 -0.55 8.43 7.37 1sdiA1 GLY 187 HA2 -1.05 0.12 0.21 -0.51 4.01 2.78 1sdiA1 GLY 187 HA3 -0.44 0.15 0.56 -0.51 4.01 3.77 1sdiA1 ARG 188 H 0.01 0.25 0.14 -0.55 8.46 8.31 1sdiA1 ARG 188 HA 0.11 0.10 0.38 -0.75 4.34 4.18 1sdiA1 ARG 188 HB2 0.06 0.07 0.15 -0.04 1.90 2.14 1sdiA1 ARG 188 HB3 -0.02 -0.06 0.13 -0.04 1.80 1.81 1sdiA1 ARG 188 HG2 -0.03 -0.00 -0.14 -0.04 1.67 1.46 1sdiA1 ARG 188 HG3 0.04 0.02 0.03 -0.04 1.67 1.72 1sdiA1 ARG 188 HD2 0.02 0.03 -0.01 -0.04 3.22 3.21 1sdiA1 ARG 188 HD3 0.04 0.03 0.01 -0.04 3.22 3.27 1sdiA1 LEU 189 H -0.10 0.14 -0.03 -0.55 8.37 7.83 1sdiA1 LEU 189 HA -0.48 0.10 0.47 -0.75 4.35 3.70 1sdiA1 LEU 189 HB2 -0.11 0.01 0.04 -0.04 1.64 1.54 1sdiA1 LEU 189 HB3 -0.32 0.05 -0.02 -0.04 1.64 1.31 1sdiA1 LEU 189 HG -0.08 -0.06 0.05 -0.04 1.64 1.51 1sdiA1 LEU 189 HD13 0.04 0.02 -0.00 -0.04 0.93 0.95 1sdiA1 LEU 189 HD23 -0.13 0.02 -0.01 -0.04 0.89 0.72 1sdiA1 GLN 190 H -0.13 0.07 -0.34 -0.55 8.47 7.52 1sdiA1 GLN 190 HA 0.05 0.07 0.27 -0.75 4.36 4.00 1sdiA1 GLN 190 HB2 -0.07 0.07 0.02 -0.04 2.15 2.13 1sdiA1 GLN 190 HB3 -0.16 0.00 0.05 -0.04 2.02 1.87 1sdiA1 GLN 190 HG2 0.09 0.00 -0.04 -0.04 2.40 2.41 1sdiA1 GLN 190 HG3 -0.08 0.27 -0.03 -0.04 2.39 2.50 1sdiA1 GLN 190 HE21 0.32 0.00 -0.11 -0.04 6.97 7.14 1sdiA1 GLN 190 HE22 -0.18 -0.28 0.09 -0.04 7.69 7.28 1sdiA1 LEU 191 H 0.03 0.54 -0.19 -0.55 8.37 8.21 1sdiA1 LEU 191 HA 0.14 -0.01 0.43 -0.75 4.35 4.15 1sdiA1 LEU 191 HB2 0.41 0.00 0.09 -0.04 1.64 2.10 1sdiA1 LEU 191 HB3 0.14 0.00 0.13 -0.04 1.64 1.87 1sdiA1 LEU 191 HG 0.06 0.03 -0.15 -0.04 1.64 1.55 1sdiA1 LEU 191 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.95 1sdiA1 LEU 191 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1sdiA1 MET 192 H -0.12 0.47 -0.01 -0.55 8.47 8.28 1sdiA1 MET 192 HA -0.02 0.01 0.48 -0.75 4.52 4.24 1sdiA1 MET 192 HB2 -0.23 0.06 0.18 -0.04 2.15 2.13 1sdiA1 MET 192 HB3 -0.79 0.13 0.13 -0.04 2.03 1.47 1sdiA1 MET 192 HG2 0.02 -0.01 -0.07 -0.04 2.63 2.53 1sdiA1 MET 192 HG3 -0.03 -0.02 0.07 -0.04 2.56 2.54 1sdiA1 MET 192 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.98 1sdiA1 PHE 193 H -0.09 0.43 -0.40 -0.55 8.34 7.73 1sdiA1 PHE 193 HA 0.03 0.15 0.73 -0.75 4.62 4.77 1sdiA1 PHE 193 HB2 0.05 0.06 0.07 -0.04 3.15 3.29 1sdiA1 PHE 193 HB3 0.04 -0.06 0.15 -0.04 3.06 3.15 1sdiA1 PHE 193 HD2 0.03 0.03 -0.20 -0.04 7.28 7.09 1sdiA1 PHE 193 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 1sdiA1 PHE 193 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 1sdiA1 SER 194 H 0.11 0.42 -0.25 -0.55 8.46 8.19 1sdiA1 SER 194 HA 0.03 0.10 0.92 -0.75 4.49 4.79 1sdiA1 SER 194 HB2 -0.05 -0.18 0.14 -0.04 3.95 3.82 1sdiA1 SER 194 HB3 0.23 0.00 -0.19 -0.04 3.93 3.92 1sdiA1 ARG 195 H 0.05 0.30 0.02 -0.55 8.46 8.28 1sdiA1 ARG 195 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1sdiA1 ARG 195 HB2 0.03 0.15 0.15 -0.04 1.90 2.19 1sdiA1 ARG 195 HB3 0.02 -0.04 0.13 -0.04 1.80 1.87 1sdiA1 ARG 195 HG2 -0.00 -0.09 -0.34 -0.04 1.67 1.20 1sdiA1 ARG 195 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 1sdiA1 ARG 195 HD2 0.01 -0.09 -0.02 -0.04 3.22 3.08 1sdiA1 ARG 195 HD3 -0.00 0.19 -0.05 -0.04 3.22 3.32 1sdiA1 ASN 196 H -0.01 0.17 -0.10 -0.55 8.53 8.05 1sdiA1 ASN 196 HA -0.03 0.09 0.62 -0.75 4.76 4.70 1sdiA1 ASN 196 HB2 -0.01 0.06 0.07 -0.04 2.88 2.96 1sdiA1 ASN 196 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 1sdiA1 ASN 196 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.96 1sdiA1 ASN 196 HD22 -0.02 0.02 0.02 -0.04 7.74 7.73 1sdiA1 ARG 197 H -0.12 0.17 -0.20 -0.55 8.46 7.75 1sdiA1 ARG 197 HA -0.17 0.05 0.44 -0.75 4.34 3.91 1sdiA1 ARG 197 HB2 -0.62 0.12 0.15 -0.04 1.90 1.51 1sdiA1 ARG 197 HB3 -0.84 -0.05 0.06 -0.04 1.80 0.93 1sdiA1 ARG 197 HG2 -0.22 -0.00 0.04 -0.04 1.67 1.44 1sdiA1 ARG 197 HG3 -0.19 -0.03 0.06 -0.04 1.67 1.47 1sdiA1 ARG 197 HD2 -0.96 -0.03 0.03 -0.04 3.22 2.21 1sdiA1 ARG 197 HD3 -0.08 0.01 0.03 -0.04 3.22 3.13 1sdiA1 LEU 198 H -0.09 0.56 -0.17 -0.55 8.37 8.12 1sdiA1 LEU 198 HA -0.01 0.00 0.26 -0.75 4.35 3.85 1sdiA1 LEU 198 HB2 0.01 0.15 0.12 -0.04 1.64 1.88 1sdiA1 LEU 198 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.56 1sdiA1 LEU 198 HG 0.04 0.09 0.02 -0.04 1.64 1.75 1sdiA1 LEU 198 HD13 0.14 -0.00 -0.11 -0.04 0.93 0.91 1sdiA1 LEU 198 HD23 0.22 -0.02 -0.11 -0.04 0.89 0.94 1sdiA1 THR 199 H -0.03 0.61 -0.03 -0.55 8.28 8.28 1sdiA1 THR 199 HA -0.02 0.01 0.43 -0.75 4.39 4.06 1sdiA1 THR 199 HB -0.02 0.04 0.19 -0.04 4.32 4.49 1sdiA1 THR 199 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1sdiA1 THR 200 H -0.03 0.68 -0.11 -0.55 8.28 8.27 1sdiA1 THR 200 HA -0.01 0.00 0.43 -0.75 4.39 4.06 1sdiA1 THR 200 HB -0.04 0.08 0.13 -0.04 4.32 4.45 1sdiA1 THR 200 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1sdiA1 GLN 201 H -0.02 0.54 -0.19 -0.55 8.47 8.26 1sdiA1 GLN 201 HA 0.04 -0.00 0.42 -0.75 4.36 4.06 1sdiA1 GLN 201 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 1sdiA1 GLN 201 HB3 0.02 0.11 0.16 -0.04 2.02 2.27 1sdiA1 GLN 201 HG2 0.10 0.02 -0.14 -0.04 2.40 2.34 1sdiA1 GLN 201 HG3 0.02 -0.01 -0.13 -0.04 2.39 2.23 1sdiA1 GLN 201 HE21 0.19 0.02 -0.02 -0.04 6.97 7.12 1sdiA1 GLN 201 HE22 0.21 -0.08 -0.15 -0.04 7.69 7.63 1sdiA1 ALA 202 H -0.01 0.61 -0.16 -0.55 8.40 8.29 1sdiA1 ALA 202 HA -0.02 -0.04 0.33 -0.75 4.34 3.85 1sdiA1 ALA 202 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1sdiA1 LYS 203 H -0.00 0.65 -0.04 -0.55 8.42 8.47 1sdiA1 LYS 203 HA 0.00 -0.01 0.54 -0.75 4.32 4.10 1sdiA1 LYS 203 HB2 0.00 0.12 0.18 -0.04 1.87 2.13 1sdiA1 LYS 203 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 1sdiA1 LYS 203 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.40 1sdiA1 LYS 203 HG3 -0.01 0.14 0.07 -0.04 1.46 1.62 1sdiA1 LYS 203 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.58 1sdiA1 LYS 203 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1sdiA1 LYS 203 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1sdiA1 LYS 203 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1sdiA1 GLN 204 H 0.02 0.58 -0.23 -0.55 8.47 8.29 1sdiA1 GLN 204 HA 0.04 0.02 0.42 -0.75 4.36 4.09 1sdiA1 GLN 204 HB2 0.03 0.08 0.12 -0.04 2.15 2.34 1sdiA1 GLN 204 HB3 0.06 0.13 0.19 -0.04 2.02 2.35 1sdiA1 GLN 204 HG2 0.04 -0.02 0.04 -0.04 2.40 2.42 1sdiA1 GLN 204 HG3 0.04 -0.03 -0.00 -0.04 2.39 2.36 1sdiA1 GLN 204 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 1sdiA1 GLN 204 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1sdiA1 ILE 205 H 0.05 0.51 -0.13 -0.55 8.25 8.13 1sdiA1 ILE 205 HA 0.14 0.00 0.36 -0.75 4.18 3.92 1sdiA1 ILE 205 HB 0.02 0.12 0.14 -0.04 1.89 2.13 1sdiA1 ILE 205 HG12 0.17 -0.07 -0.00 -0.04 1.49 1.55 1sdiA1 ILE 205 HG13 0.10 0.07 0.04 -0.04 1.21 1.38 1sdiA1 ILE 205 HG23 0.06 -0.03 -0.10 -0.04 0.93 0.82 1sdiA1 ILE 205 HD13 -0.15 -0.02 -0.08 -0.04 0.88 0.58 1sdiA1 LEU 206 H 0.03 0.54 -0.18 -0.55 8.37 8.21 1sdiA1 LEU 206 HA 0.02 -0.03 0.29 -0.75 4.35 3.87 1sdiA1 LEU 206 HB2 0.01 0.11 0.16 -0.04 1.64 1.87 1sdiA1 LEU 206 HB3 0.00 -0.04 0.03 -0.04 1.64 1.60 1sdiA1 LEU 206 HG -0.01 0.07 -0.01 -0.04 1.64 1.65 1sdiA1 LEU 206 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1sdiA1 LEU 206 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1sdiA1 ALA 207 H 0.04 0.53 -0.23 -0.55 8.40 8.20 1sdiA1 ALA 207 HA 0.02 0.03 0.40 -0.75 4.34 4.03 1sdiA1 ALA 207 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1sdiA1 HIS 208 H 0.15 0.51 -0.15 -0.55 8.41 8.37 1sdiA1 HIS 208 HA 0.02 0.02 0.40 -0.75 4.63 4.31 1sdiA1 HIS 208 HB2 0.04 0.01 0.10 -0.04 3.26 3.37 1sdiA1 HIS 208 HB3 0.04 0.08 0.14 -0.04 3.20 3.42 1sdiA1 HIS 208 HD2 0.02 0.01 0.04 -0.04 6.97 7.00 1sdiA1 HIS 208 HE1 0.03 -0.06 -0.02 -0.04 7.75 7.66 1sdiA1 LEU 209 H 0.03 0.45 -0.33 -0.55 8.37 7.97 1sdiA1 LEU 209 HA -0.14 0.00 0.51 -0.75 4.35 3.97 1sdiA1 LEU 209 HB2 -0.00 0.16 0.07 -0.04 1.64 1.83 1sdiA1 LEU 209 HB3 -0.02 -0.10 0.11 -0.04 1.64 1.59 1sdiA1 LEU 209 HG 0.06 0.11 -0.06 -0.04 1.64 1.71 1sdiA1 LEU 209 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.67 1sdiA1 LEU 209 HD23 0.01 -0.06 -0.07 -0.04 0.89 0.73 1sdiA1 THR 210 H -0.03 0.51 -0.65 -0.55 8.28 7.56 1sdiA1 THR 210 HA -0.03 0.08 0.88 -0.75 4.39 4.56 1sdiA1 THR 210 HB -0.01 0.01 0.17 -0.04 4.32 4.46 1sdiA1 THR 210 HG23 -0.01 -0.05 -0.00 -0.04 1.22 1.11 1sdiA1 PRO 211 HA -0.01 0.16 0.46 -0.51 4.44 4.54 1sdiA1 PRO 211 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.24 1sdiA1 PRO 211 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1sdiA1 PRO 211 HG2 -0.03 -0.05 0.06 -0.04 2.03 1.97 1sdiA1 PRO 211 HG3 -0.06 0.04 0.05 -0.04 2.03 2.02 1sdiA1 PRO 211 HD2 -0.05 0.12 -0.03 -0.04 3.68 3.67 1sdiA1 PRO 211 HD3 -0.10 0.30 -0.18 -0.04 3.65 3.63 1sdiA1 GLU 212 H -0.02 0.07 -0.22 -0.55 8.60 7.88 1sdiA1 GLU 212 HA -0.01 0.07 0.35 -0.75 4.29 3.95 1sdiA1 GLU 212 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 1sdiA1 GLU 212 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 1sdiA1 GLU 212 HG2 -0.01 0.07 -0.34 -0.04 2.34 2.01 1sdiA1 GLU 212 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.19 1sdiA1 LEU 213 H -0.01 0.32 -0.57 -0.55 8.37 7.57 1sdiA1 LEU 213 HA -0.00 0.18 0.65 -0.75 4.35 4.42 1sdiA1 LEU 213 HB2 -0.00 0.11 0.05 -0.04 1.64 1.76 1sdiA1 LEU 213 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 1sdiA1 LEU 213 HG -0.01 -0.07 -0.24 -0.04 1.64 1.28 1sdiA1 LEU 213 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1sdiA1 LEU 213 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86