============================================================================= 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. TYR 5 0.840 52.801 11.271 108.292 -99.200 -91.000 TYR 6 0.840 59.192 17.186 104.340 -99.200 -91.000 TYR 7 0.840 59.796 15.237 112.677 -99.200 -91.000 HIS 8 0.900 54.480 8.133 111.928 -99.200 -91.000 PHE 11 1.000 59.287 8.919 120.229 -99.200 -91.000 TRP 18 1.040 61.669 13.110 118.693 -99.200 -91.000 TRP6 18 1.020 60.785 15.242 119.166 -99.200 -91.000 TYR 34 0.840 47.067 9.132 120.023 -99.200 -91.000 TRP 49 1.040 64.490 26.421 131.076 -99.200 -91.000 TRP6 49 1.020 66.332 25.218 130.222 -99.200 -91.000 PHE 61 1.000 61.205 19.624 108.747 -99.200 -91.000 TYR 67 0.840 58.608 22.991 105.809 -99.200 -91.000 PHE 69 1.000 57.198 21.348 112.274 -99.200 -91.000 PHE 75 1.000 49.339 16.118 133.624 -99.200 -91.000 PHE 84 1.000 51.575 18.027 127.867 -99.200 -91.000 TYR 89 0.840 63.966 31.469 115.116 -99.200 -91.000 TYR 98 0.840 64.365 30.609 123.228 -99.200 -91.000 TRP 110 1.040 47.695 9.345 125.164 -99.200 -91.000 TRP6 110 1.020 50.011 9.791 125.130 -99.200 -91.000 HIS 112 0.900 46.728 16.161 116.669 -99.200 -91.000 TYR 114 0.840 47.077 19.022 112.825 -99.200 -91.000 TYR 118 0.840 56.139 27.406 113.085 -99.200 -91.000 TYR 127 0.840 68.341 21.656 118.481 -99.200 -91.000 TYR 129 0.840 61.264 24.486 122.698 -99.200 -91.000 PHE 139 1.000 56.776 16.789 128.641 -99.200 -91.000 TYR 140 0.840 54.674 9.036 130.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dyoA1 PRO 5 HA -0.25 0.01 -0.05 -0.51 4.44 3.64 1dyoA1 PRO 5 HB2 -0.04 -0.05 0.08 -0.04 2.28 2.23 1dyoA1 PRO 5 HB3 -0.19 -0.03 0.03 -0.04 2.02 1.79 1dyoA1 PRO 5 HG2 0.09 -0.01 0.02 -0.04 2.03 2.09 1dyoA1 PRO 5 HG3 0.36 0.03 0.02 -0.04 2.03 2.40 1dyoA1 PRO 5 HD2 0.07 -0.02 0.02 -0.04 3.68 3.71 1dyoA1 PRO 5 HD3 0.17 0.01 0.04 -0.04 3.65 3.82 1dyoA1 ASP 6 H -0.13 0.04 0.09 -0.55 8.40 7.85 1dyoA1 ASP 6 HA -0.07 0.12 0.19 -0.75 4.63 4.13 1dyoA1 ASP 6 HB2 -0.06 0.72 -0.41 -0.04 2.71 2.92 1dyoA1 ASP 6 HB3 -0.22 -1.19 0.25 -0.04 2.70 1.50 1dyoA1 ALA 7 H -0.30 0.16 0.16 -0.55 8.40 7.88 1dyoA1 ALA 7 HA -0.19 0.16 0.35 -0.75 4.34 3.91 1dyoA1 ALA 7 HB3 -0.44 0.02 0.12 -0.04 1.41 1.07 1dyoA1 GLY 8 H -0.21 -0.11 0.27 -0.55 8.43 7.84 1dyoA1 GLY 8 HA2 -0.16 -0.01 0.32 -0.51 4.01 3.65 1dyoA1 GLY 8 HA3 -0.09 0.16 0.49 -0.51 4.01 4.06 1dyoA1 TYR 9 H -0.16 -0.17 -0.05 -0.55 8.29 7.36 1dyoA1 TYR 9 HA -0.16 0.18 0.75 -0.75 4.56 4.58 1dyoA1 TYR 9 HB2 -0.03 -0.06 -0.08 -0.04 3.06 2.85 1dyoA1 TYR 9 HB3 -0.03 0.20 -0.17 -0.04 2.98 2.94 1dyoA1 TYR 9 HD2 -0.13 -0.01 -0.32 -0.04 7.15 6.65 1dyoA1 TYR 9 HE2 -0.31 0.03 -0.13 -0.04 6.85 6.40 1dyoA1 TYR 10 H 0.06 0.92 0.56 -0.55 8.29 9.28 1dyoA1 TYR 10 HA 0.05 0.14 0.66 -0.75 4.56 4.65 1dyoA1 TYR 10 HB2 0.08 0.04 0.01 -0.04 3.06 3.15 1dyoA1 TYR 10 HB3 -0.03 -0.04 0.01 -0.04 2.98 2.88 1dyoA1 TYR 10 HD2 -0.12 0.02 -0.10 -0.04 7.15 6.92 1dyoA1 TYR 10 HE2 0.05 0.01 -0.09 -0.04 6.85 6.77 1dyoA1 TYR 11 H 0.05 0.41 0.33 -0.55 8.29 8.52 1dyoA1 TYR 11 HA 0.20 0.17 0.61 -0.75 4.56 4.78 1dyoA1 TYR 11 HB2 0.18 -0.08 0.11 -0.04 3.06 3.23 1dyoA1 TYR 11 HB3 0.21 0.10 -0.04 -0.04 2.98 3.21 1dyoA1 TYR 11 HD2 0.37 0.01 -0.19 -0.04 7.15 7.29 1dyoA1 TYR 11 HE2 0.30 0.02 -0.26 -0.04 6.85 6.87 1dyoA1 HIS 12 H 0.34 0.16 -0.04 -0.55 8.41 8.33 1dyoA1 HIS 12 HA 0.06 0.33 0.61 -0.75 4.63 4.87 1dyoA1 HIS 12 HB2 0.17 0.07 -0.09 -0.04 3.26 3.36 1dyoA1 HIS 12 HB3 0.17 -0.03 0.05 -0.04 3.20 3.34 1dyoA1 HIS 12 HD2 0.00 0.10 -0.39 -0.04 6.97 6.64 1dyoA1 HIS 12 HE1 0.11 -0.00 -0.07 -0.04 7.75 7.73 1dyoA1 ASP 13 H 0.34 0.91 0.20 -0.55 8.40 9.31 1dyoA1 ASP 13 HA -0.19 0.04 0.88 -0.75 4.63 4.61 1dyoA1 ASP 13 HB2 0.18 0.04 0.17 -0.04 2.71 3.06 1dyoA1 ASP 13 HB3 -1.28 -0.00 -0.04 -0.04 2.70 1.33 1dyoA1 THR 14 H -0.32 0.21 0.24 -0.55 8.28 7.86 1dyoA1 THR 14 HA -0.08 0.07 0.63 -0.75 4.39 4.25 1dyoA1 THR 14 HB -0.30 0.12 0.14 -0.04 4.32 4.24 1dyoA1 THR 14 HG23 -0.09 -0.01 -0.10 -0.04 1.22 0.97 1dyoA1 PHE 15 H -0.44 0.10 0.07 -0.55 8.34 7.52 1dyoA1 PHE 15 HA 0.02 0.31 0.26 -0.75 4.62 4.46 1dyoA1 PHE 15 HB2 -0.01 0.24 -0.12 -0.04 3.15 3.22 1dyoA1 PHE 15 HB3 0.01 -0.03 -0.09 -0.04 3.06 2.91 1dyoA1 PHE 15 HD2 -0.02 -0.03 -0.15 -0.04 7.28 7.04 1dyoA1 PHE 15 HE2 -0.13 0.06 -0.03 -0.04 7.38 7.25 1dyoA1 PHE 15 HZ -1.17 0.04 -0.05 -0.04 7.32 6.10 1dyoA1 GLU 16 H -0.02 0.06 -0.25 -0.55 8.60 7.85 1dyoA1 GLU 16 HA 0.05 0.11 0.50 -0.75 4.29 4.19 1dyoA1 GLU 16 HB2 -0.02 -0.00 0.17 -0.04 2.09 2.20 1dyoA1 GLU 16 HB3 0.00 0.05 0.11 -0.04 1.99 2.11 1dyoA1 GLU 16 HG2 -0.02 -0.00 -0.12 -0.04 2.34 2.16 1dyoA1 GLU 16 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 1dyoA1 GLY 17 H 0.07 0.33 0.16 -0.55 8.43 8.44 1dyoA1 GLY 17 HA2 0.05 0.02 0.32 -0.51 4.01 3.88 1dyoA1 GLY 17 HA3 0.03 0.17 0.73 -0.51 4.01 4.43 1dyoA1 SER 18 H 0.08 0.14 -0.36 -0.55 8.46 7.77 1dyoA1 SER 18 HA 0.08 0.05 0.36 -0.75 4.49 4.23 1dyoA1 SER 18 HB2 0.03 0.30 0.08 -0.04 3.95 4.32 1dyoA1 SER 18 HB3 0.01 -0.04 -0.20 -0.04 3.93 3.65 1dyoA1 VAL 19 H 0.14 0.22 0.10 -0.55 8.24 8.16 1dyoA1 VAL 19 HA 0.55 0.06 0.48 -0.75 4.13 4.47 1dyoA1 VAL 19 HB 0.34 0.10 0.04 -0.04 2.12 2.56 1dyoA1 VAL 19 HG13 0.17 -0.01 -0.03 -0.04 0.97 1.06 1dyoA1 VAL 19 HG23 0.14 0.06 -0.04 -0.04 0.95 1.07 1dyoA1 GLY 20 H 0.10 -0.00 -0.18 -0.55 8.43 7.80 1dyoA1 GLY 20 HA2 0.06 0.05 0.26 -0.51 4.01 3.87 1dyoA1 GLY 20 HA3 0.13 0.01 0.18 -0.51 4.01 3.82 1dyoA1 GLN 21 H -0.04 0.10 0.17 -0.55 8.47 8.15 1dyoA1 GLN 21 HA -0.03 0.18 0.67 -0.75 4.36 4.43 1dyoA1 GLN 21 HB2 -0.35 0.01 0.13 -0.04 2.15 1.90 1dyoA1 GLN 21 HB3 -0.19 -0.01 0.22 -0.04 2.02 1.99 1dyoA1 GLN 21 HG2 -0.07 -0.08 -0.01 -0.04 2.40 2.20 1dyoA1 GLN 21 HG3 -0.10 0.03 0.03 -0.04 2.39 2.30 1dyoA1 GLN 21 HE21 0.00 0.02 -0.10 -0.04 6.97 6.85 1dyoA1 GLN 21 HE22 0.00 -0.09 -0.19 -0.04 7.69 7.37 1dyoA1 TRP 22 H 0.35 0.30 -0.27 -0.55 7.97 7.81 1dyoA1 TRP 22 HA 0.09 0.28 0.51 -0.75 4.62 4.75 1dyoA1 TRP 22 HB2 0.29 0.17 0.15 -0.04 3.23 3.80 1dyoA1 TRP 22 HB3 0.14 -0.03 -0.02 -0.04 3.23 3.28 1dyoA1 TRP 22 HD1 0.16 0.02 0.03 -0.04 7.22 7.39 1dyoA1 TRP 22 HE1 0.15 -0.08 -0.06 -0.04 10.20 10.16 1dyoA1 TRP 22 HE3 0.12 0.03 -0.20 -0.04 7.59 7.50 1dyoA1 TRP 22 HZ2 0.28 -0.04 -0.15 -0.04 7.44 7.48 1dyoA1 TRP 22 HZ3 0.15 0.14 -0.37 -0.04 7.13 7.01 1dyoA1 TRP 22 HH2 0.15 0.07 -0.23 -0.04 7.19 7.15 1dyoA1 THR 23 H 0.20 0.78 0.49 -0.55 8.28 9.19 1dyoA1 THR 23 HA 0.12 0.13 0.89 -0.75 4.39 4.77 1dyoA1 THR 23 HB 0.05 -0.07 0.18 -0.04 4.32 4.44 1dyoA1 THR 23 HG23 0.06 0.04 -0.18 -0.04 1.22 1.09 1dyoA1 ALA 24 H 0.04 0.12 0.17 -0.55 8.40 8.18 1dyoA1 ALA 24 HA 0.03 0.20 0.57 -0.75 4.34 4.38 1dyoA1 ALA 24 HB3 -0.02 -0.04 -0.17 -0.04 1.41 1.14 1dyoA1 ARG 25 H 0.01 0.64 0.18 -0.55 8.46 8.74 1dyoA1 ARG 25 HA -0.02 0.09 0.67 -0.75 4.34 4.33 1dyoA1 ARG 25 HB2 0.00 0.02 -0.30 -0.04 1.90 1.58 1dyoA1 ARG 25 HB3 0.05 -0.09 -0.08 -0.04 1.80 1.64 1dyoA1 ARG 25 HG2 0.16 -0.02 -0.23 -0.04 1.67 1.54 1dyoA1 ARG 25 HG3 -0.08 -0.04 -0.09 -0.04 1.67 1.42 1dyoA1 ARG 25 HD2 -0.31 -0.01 -0.23 -0.04 3.22 2.64 1dyoA1 ARG 25 HD3 -0.17 0.21 -0.16 -0.04 3.22 3.06 1dyoA1 GLY 26 H 0.09 0.14 0.10 -0.55 8.43 8.22 1dyoA1 GLY 26 HA2 0.22 0.03 0.32 -0.51 4.01 4.06 1dyoA1 GLY 26 HA3 -0.33 0.07 0.59 -0.51 4.01 3.83 1dyoA1 PRO 27 HA -0.04 0.12 0.31 -0.51 4.44 4.33 1dyoA1 PRO 27 HB2 -0.06 0.05 0.13 -0.04 2.28 2.36 1dyoA1 PRO 27 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 1dyoA1 PRO 27 HG2 -0.18 0.04 -0.00 -0.04 2.03 1.85 1dyoA1 PRO 27 HG3 -0.08 0.01 0.06 -0.04 2.03 1.97 1dyoA1 PRO 27 HD2 -0.46 0.06 0.21 -0.04 3.68 3.46 1dyoA1 PRO 27 HD3 0.01 0.10 0.16 -0.04 3.65 3.87 1dyoA1 ALA 28 H -0.16 0.00 -0.68 -0.55 8.40 7.02 1dyoA1 ALA 28 HA -0.12 0.18 0.42 -0.75 4.34 4.07 1dyoA1 ALA 28 HB3 -0.14 -0.02 -0.03 -0.04 1.41 1.18 1dyoA1 GLU 29 H -0.11 0.63 0.28 -0.55 8.60 8.85 1dyoA1 GLU 29 HA -0.04 0.13 0.82 -0.75 4.29 4.45 1dyoA1 GLU 29 HB2 -0.05 0.09 -0.23 -0.04 2.09 1.86 1dyoA1 GLU 29 HB3 -0.07 -0.11 -0.09 -0.04 1.99 1.68 1dyoA1 GLU 29 HG2 -0.04 0.08 -0.14 -0.04 2.34 2.20 1dyoA1 GLU 29 HG3 -0.02 0.03 0.06 -0.04 2.34 2.36 1dyoA1 VAL 30 H -0.02 0.23 0.20 -0.55 8.24 8.10 1dyoA1 VAL 30 HA -0.11 0.42 1.09 -0.75 4.13 4.77 1dyoA1 VAL 30 HB -0.05 0.01 0.01 -0.04 2.12 2.05 1dyoA1 VAL 30 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 1dyoA1 VAL 30 HG23 0.08 -0.02 -0.17 -0.04 0.95 0.80 1dyoA1 LEU 31 H -0.08 0.64 0.35 -0.55 8.37 8.73 1dyoA1 LEU 31 HA 0.02 0.09 0.55 -0.75 4.35 4.26 1dyoA1 LEU 31 HB2 0.01 0.12 0.01 -0.04 1.64 1.74 1dyoA1 LEU 31 HB3 0.01 0.04 0.20 -0.04 1.64 1.85 1dyoA1 LEU 31 HG -0.02 0.04 -0.24 -0.04 1.64 1.38 1dyoA1 LEU 31 HD13 -0.06 -0.03 -0.25 -0.04 0.93 0.55 1dyoA1 LEU 31 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 1dyoA1 LEU 32 H 0.05 0.09 0.19 -0.55 8.37 8.16 1dyoA1 LEU 32 HA 0.04 0.24 0.64 -0.75 4.35 4.52 1dyoA1 LEU 32 HB2 0.07 -0.03 0.15 -0.04 1.64 1.78 1dyoA1 LEU 32 HB3 0.08 0.04 0.08 -0.04 1.64 1.80 1dyoA1 LEU 32 HG 0.20 0.11 -0.04 -0.04 1.64 1.87 1dyoA1 LEU 32 HD13 0.11 -0.05 -0.01 -0.04 0.93 0.94 1dyoA1 LEU 32 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 1dyoA1 SER 33 H 0.07 0.66 0.52 -0.55 8.46 9.17 1dyoA1 SER 33 HA 0.07 0.16 0.89 -0.75 4.49 4.86 1dyoA1 SER 33 HB2 0.14 0.10 -0.07 -0.04 3.95 4.07 1dyoA1 SER 33 HB3 0.23 0.04 0.01 -0.04 3.93 4.16 1dyoA1 GLY 34 H 0.05 0.15 0.18 -0.55 8.43 8.27 1dyoA1 GLY 34 HA2 0.04 0.41 0.95 -0.51 4.01 4.91 1dyoA1 GLY 34 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 1dyoA1 ARG 35 H 0.04 -0.03 -0.05 -0.55 8.46 7.86 1dyoA1 ARG 35 HA -0.01 0.09 0.46 -0.75 4.34 4.13 1dyoA1 ARG 35 HB2 0.04 -0.04 0.07 -0.04 1.90 1.92 1dyoA1 ARG 35 HB3 -0.03 -0.02 -0.03 -0.04 1.80 1.68 1dyoA1 ARG 35 HG2 -0.11 0.02 -0.24 -0.04 1.67 1.30 1dyoA1 ARG 35 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1dyoA1 ARG 35 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 1dyoA1 ARG 35 HD3 0.12 -0.02 -0.09 -0.04 3.22 3.20 1dyoA1 THR 36 H -0.07 0.19 -0.27 -0.55 8.28 7.59 1dyoA1 THR 36 HA 0.01 0.18 0.35 -0.75 4.39 4.18 1dyoA1 THR 36 HB -0.24 0.12 -0.24 -0.04 4.32 3.92 1dyoA1 THR 36 HG23 -0.83 -0.04 -0.33 -0.04 1.22 -0.03 1dyoA1 ALA 37 H 0.32 0.37 -0.01 -0.55 8.40 8.54 1dyoA1 ALA 37 HA 0.19 0.03 0.26 -0.75 4.34 4.07 1dyoA1 ALA 37 HB3 0.02 0.10 -0.47 -0.04 1.41 1.03 1dyoA1 TYR 38 H -0.41 0.11 0.03 -0.55 8.29 7.46 1dyoA1 TYR 38 HA -0.93 0.15 0.68 -0.75 4.56 3.71 1dyoA1 TYR 38 HB2 -2.69 -0.02 -0.09 -0.04 3.06 0.22 1dyoA1 TYR 38 HB3 -0.88 -0.04 0.00 -0.04 2.98 2.01 1dyoA1 TYR 38 HD2 -0.60 -0.01 -0.10 -0.04 7.15 6.39 1dyoA1 TYR 38 HE2 -0.18 0.00 -0.07 -0.04 6.85 6.56 1dyoA1 LYS 39 H -0.19 0.11 0.11 -0.55 8.42 7.89 1dyoA1 LYS 39 HA -0.27 0.20 0.64 -0.75 4.32 4.13 1dyoA1 LYS 39 HB2 -0.11 -0.06 0.03 -0.04 1.87 1.69 1dyoA1 LYS 39 HB3 -0.11 -0.03 0.10 -0.04 1.79 1.71 1dyoA1 LYS 39 HG2 -0.32 0.03 0.07 -0.04 1.46 1.20 1dyoA1 LYS 39 HG3 -0.70 0.05 -0.28 -0.04 1.46 0.49 1dyoA1 LYS 39 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 1dyoA1 LYS 39 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.52 1dyoA1 LYS 39 HE2 -0.22 0.02 -0.03 -0.04 2.99 2.72 1dyoA1 LYS 39 HE3 -0.20 0.01 -0.08 -0.04 2.99 2.68 1dyoA1 GLY 40 H -0.09 0.09 0.08 -0.55 8.43 7.96 1dyoA1 GLY 40 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 1dyoA1 GLY 40 HA3 -0.03 -0.01 0.20 -0.51 4.01 3.66 1dyoA1 SER 41 H 0.00 0.03 0.16 -0.55 8.46 8.10 1dyoA1 SER 41 HA 0.00 0.30 0.94 -0.75 4.49 4.98 1dyoA1 SER 41 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 1dyoA1 SER 41 HB3 -0.00 -0.04 -0.09 -0.04 3.93 3.77 1dyoA1 GLU 42 H 0.03 0.08 0.07 -0.55 8.60 8.24 1dyoA1 GLU 42 HA 0.06 0.35 1.19 -0.75 4.29 5.14 1dyoA1 GLU 42 HB2 0.11 -0.03 -0.32 -0.04 2.09 1.80 1dyoA1 GLU 42 HB3 0.10 0.01 0.07 -0.04 1.99 2.12 1dyoA1 GLU 42 HG2 0.04 -0.12 -0.30 -0.04 2.34 1.92 1dyoA1 GLU 42 HG3 0.06 -0.16 0.03 -0.04 2.34 2.23 1dyoA1 SER 43 H 0.10 0.51 0.53 -0.55 8.46 9.05 1dyoA1 SER 43 HA 0.09 0.11 0.87 -0.75 4.49 4.81 1dyoA1 SER 43 HB2 0.18 0.10 -0.01 -0.04 3.95 4.17 1dyoA1 SER 43 HB3 0.17 -0.05 -0.26 -0.04 3.93 3.75 1dyoA1 LEU 44 H -0.37 0.76 0.38 -0.55 8.37 8.59 1dyoA1 LEU 44 HA -0.25 0.15 0.99 -0.75 4.35 4.48 1dyoA1 LEU 44 HB2 -2.03 -0.05 0.07 -0.04 1.64 -0.42 1dyoA1 LEU 44 HB3 -0.87 -0.02 0.19 -0.04 1.64 0.90 1dyoA1 LEU 44 HG -0.28 0.13 -0.20 -0.04 1.64 1.25 1dyoA1 LEU 44 HD13 -0.08 -0.00 -0.15 -0.04 0.93 0.66 1dyoA1 LEU 44 HD23 -0.26 -0.00 -0.10 -0.04 0.89 0.49 1dyoA1 LEU 45 H -0.09 0.80 0.36 -0.55 8.37 8.89 1dyoA1 LEU 45 HA -0.38 0.15 0.78 -0.75 4.35 4.15 1dyoA1 LEU 45 HB2 -0.01 -0.09 -0.01 -0.04 1.64 1.49 1dyoA1 LEU 45 HB3 -0.08 0.08 0.05 -0.04 1.64 1.64 1dyoA1 LEU 45 HG -0.22 -0.00 -0.48 -0.04 1.64 0.90 1dyoA1 LEU 45 HD13 -0.50 0.01 -0.09 -0.04 0.93 0.31 1dyoA1 LEU 45 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1dyoA1 VAL 46 H -0.56 0.69 0.40 -0.55 8.24 8.22 1dyoA1 VAL 46 HA -0.31 0.28 0.96 -0.75 4.13 4.31 1dyoA1 VAL 46 HB -1.45 -0.07 0.16 -0.04 2.12 0.72 1dyoA1 VAL 46 HG13 -0.44 0.01 -0.16 -0.04 0.97 0.34 1dyoA1 VAL 46 HG23 -0.49 0.02 -0.23 -0.04 0.95 0.21 1dyoA1 ARG 47 H -0.20 0.74 0.35 -0.55 8.46 8.80 1dyoA1 ARG 47 HA -0.18 0.17 0.86 -0.75 4.34 4.43 1dyoA1 ARG 47 HB2 -0.11 -0.12 0.17 -0.04 1.90 1.81 1dyoA1 ARG 47 HB3 -0.16 0.01 -0.13 -0.04 1.80 1.47 1dyoA1 ARG 47 HG2 -0.12 0.07 -0.16 -0.04 1.67 1.42 1dyoA1 ARG 47 HG3 -0.10 0.03 -0.30 -0.04 1.67 1.26 1dyoA1 ARG 47 HD2 -0.06 -0.03 -0.05 -0.04 3.22 3.05 1dyoA1 ARG 47 HD3 -0.07 -0.02 -0.11 -0.04 3.22 2.98 1dyoA1 ASN 48 H -0.09 0.13 0.16 -0.55 8.53 8.18 1dyoA1 ASN 48 HA -0.08 0.04 0.31 -0.75 4.76 4.28 1dyoA1 ASN 48 HB2 -0.09 0.10 0.00 -0.04 2.88 2.85 1dyoA1 ASN 48 HB3 -0.08 0.11 0.22 -0.04 2.79 3.01 1dyoA1 ASN 48 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 1dyoA1 ASN 48 HD22 -0.05 0.10 -0.05 -0.04 7.74 7.70 1dyoA1 ARG 49 H -0.12 0.06 -0.36 -0.55 8.46 7.49 1dyoA1 ARG 49 HA -0.20 0.03 0.55 -0.75 4.34 3.96 1dyoA1 ARG 49 HB2 -0.10 0.09 -0.03 -0.04 1.90 1.81 1dyoA1 ARG 49 HB3 -0.17 0.08 -0.02 -0.04 1.80 1.64 1dyoA1 ARG 49 HG2 -0.14 -0.03 -0.22 -0.04 1.67 1.24 1dyoA1 ARG 49 HG3 -0.15 -0.13 -0.26 -0.04 1.67 1.09 1dyoA1 ARG 49 HD2 -0.09 -0.08 -0.18 -0.04 3.22 2.83 1dyoA1 ARG 49 HD3 0.02 0.25 -0.22 -0.04 3.22 3.22 1dyoA1 THR 50 H -0.28 0.10 0.17 -0.55 8.28 7.72 1dyoA1 THR 50 HA -0.11 0.22 0.87 -0.75 4.39 4.61 1dyoA1 THR 50 HB -0.08 -0.03 0.15 -0.04 4.32 4.33 1dyoA1 THR 50 HG23 -0.08 0.04 -0.16 -0.04 1.22 0.98 1dyoA1 ALA 51 H -0.34 0.22 0.07 -0.55 8.40 7.81 1dyoA1 ALA 51 HA -0.14 0.12 0.41 -0.75 4.34 3.98 1dyoA1 ALA 51 HB3 -0.36 0.04 0.04 -0.04 1.41 1.09 1dyoA1 ALA 52 H -0.06 0.15 0.05 -0.55 8.40 7.99 1dyoA1 ALA 52 HA -0.08 0.29 0.57 -0.75 4.34 4.37 1dyoA1 ALA 52 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.33 1dyoA1 TRP 53 H -0.02 -0.07 -0.31 -0.55 7.97 7.02 1dyoA1 TRP 53 HA 0.02 0.15 0.37 -0.75 4.62 4.41 1dyoA1 TRP 53 HB2 -0.13 0.03 -0.01 -0.04 3.23 3.08 1dyoA1 TRP 53 HB3 -0.09 -0.01 0.01 -0.04 3.23 3.10 1dyoA1 TRP 53 HD1 -0.06 -0.02 -0.01 -0.04 7.22 7.09 1dyoA1 TRP 53 HE1 -0.06 0.01 -0.03 -0.04 10.20 10.08 1dyoA1 TRP 53 HE3 -0.15 0.06 -0.38 -0.04 7.59 7.08 1dyoA1 TRP 53 HZ2 -0.05 0.00 -0.03 -0.04 7.44 7.31 1dyoA1 TRP 53 HZ3 -0.11 -0.05 -0.17 -0.04 7.13 6.75 1dyoA1 TRP 53 HH2 -0.07 -0.02 -0.01 -0.04 7.19 7.06 1dyoA1 ASN 54 H -0.65 0.18 -0.44 -0.55 8.53 7.08 1dyoA1 ASN 54 HA -0.41 0.10 0.35 -0.75 4.76 4.05 1dyoA1 ASN 54 HB2 -0.33 0.05 0.10 -0.04 2.88 2.65 1dyoA1 ASN 54 HB3 -0.31 0.04 0.11 -0.04 2.79 2.59 1dyoA1 ASN 54 HD21 -2.19 -0.03 -0.01 -0.04 7.03 4.76 1dyoA1 ASN 54 HD22 -2.40 -0.02 -0.18 -0.04 7.74 5.10 1dyoA1 GLY 55 H -0.05 0.40 0.32 -0.55 8.43 8.55 1dyoA1 GLY 55 HA2 0.08 -0.02 0.41 -0.51 4.01 3.96 1dyoA1 GLY 55 HA3 0.26 0.38 0.57 -0.51 4.01 4.71 1dyoA1 ALA 56 H 0.30 0.56 0.33 -0.55 8.40 9.05 1dyoA1 ALA 56 HA 0.19 0.24 1.05 -0.75 4.34 5.05 1dyoA1 ALA 56 HB3 0.17 -0.02 0.02 -0.04 1.41 1.54 1dyoA1 GLN 57 H 0.32 0.83 0.37 -0.55 8.47 9.44 1dyoA1 GLN 57 HA 0.34 0.32 1.00 -0.75 4.36 5.27 1dyoA1 GLN 57 HB2 0.09 0.05 -0.14 -0.04 2.15 2.11 1dyoA1 GLN 57 HB3 0.09 -0.04 -0.38 -0.04 2.02 1.64 1dyoA1 GLN 57 HG2 0.05 0.07 -0.35 -0.04 2.40 2.13 1dyoA1 GLN 57 HG3 0.05 -0.06 -0.44 -0.04 2.39 1.90 1dyoA1 GLN 57 HE21 -0.25 -0.05 -0.07 -0.04 6.97 6.55 1dyoA1 GLN 57 HE22 -0.06 -0.06 -0.15 -0.04 7.69 7.38 1dyoA1 ARG 58 H -0.19 0.69 0.24 -0.55 8.46 8.66 1dyoA1 ARG 58 HA -0.39 0.18 0.74 -0.75 4.34 4.11 1dyoA1 ARG 58 HB2 -2.64 -0.05 -0.25 -0.04 1.90 -1.09 1dyoA1 ARG 58 HB3 -1.13 0.02 0.03 -0.04 1.80 0.68 1dyoA1 ARG 58 HG2 -0.60 0.29 -0.23 -0.04 1.67 1.10 1dyoA1 ARG 58 HG3 -0.81 -0.09 -0.09 -0.04 1.67 0.63 1dyoA1 ARG 58 HD2 -1.23 -0.06 -0.10 -0.04 3.22 1.78 1dyoA1 ARG 58 HD3 -1.20 0.03 -0.10 -0.04 3.22 1.90 1dyoA1 ALA 59 H -0.17 0.14 0.10 -0.55 8.40 7.93 1dyoA1 ALA 59 HA -0.79 0.12 0.40 -0.75 4.34 3.32 1dyoA1 ALA 59 HB3 -0.36 -0.00 0.08 -0.04 1.41 1.08 1dyoA1 LEU 60 H -0.32 0.27 0.24 -0.55 8.37 8.01 1dyoA1 LEU 60 HA -0.14 0.16 1.00 -0.75 4.35 4.62 1dyoA1 LEU 60 HB2 -0.14 0.05 0.02 -0.04 1.64 1.53 1dyoA1 LEU 60 HB3 -0.25 -0.02 -0.04 -0.04 1.64 1.29 1dyoA1 LEU 60 HG -0.23 0.02 0.00 -0.04 1.64 1.39 1dyoA1 LEU 60 HD13 -0.34 0.01 -0.10 -0.04 0.93 0.46 1dyoA1 LEU 60 HD23 -0.42 0.02 -0.07 -0.04 0.89 0.38 1dyoA1 ASN 61 H 0.12 0.15 0.06 -0.55 8.53 8.32 1dyoA1 ASN 61 HA -0.02 0.16 0.47 -0.75 4.76 4.61 1dyoA1 ASN 61 HB2 -0.00 0.07 0.07 -0.04 2.88 2.98 1dyoA1 ASN 61 HB3 0.04 -0.01 0.19 -0.04 2.79 2.97 1dyoA1 ASN 61 HD21 -0.02 0.03 -0.00 -0.04 7.03 7.00 1dyoA1 ASN 61 HD22 -0.01 0.05 0.02 -0.04 7.74 7.76 1dyoA1 PRO 62 HA 0.03 0.39 0.34 -0.51 4.44 4.70 1dyoA1 PRO 62 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 1dyoA1 PRO 62 HB3 0.01 0.11 0.15 -0.04 2.02 2.24 1dyoA1 PRO 62 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.05 1dyoA1 PRO 62 HG3 -0.01 0.01 0.13 -0.04 2.03 2.12 1dyoA1 PRO 62 HD2 -0.02 -0.00 0.25 -0.04 3.68 3.87 1dyoA1 PRO 62 HD3 -0.03 0.32 0.34 -0.04 3.65 4.24 1dyoA1 ARG 63 H -0.02 -0.01 -0.41 -0.55 8.46 7.47 1dyoA1 ARG 63 HA -0.03 0.11 0.37 -0.75 4.34 4.05 1dyoA1 ARG 63 HB2 -0.04 -0.06 0.01 -0.04 1.90 1.77 1dyoA1 ARG 63 HB3 -0.04 0.03 -0.02 -0.04 1.80 1.74 1dyoA1 ARG 63 HG2 -0.02 0.03 0.00 -0.04 1.67 1.65 1dyoA1 ARG 63 HG3 -0.02 -0.04 -0.02 -0.04 1.67 1.55 1dyoA1 ARG 63 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1dyoA1 ARG 63 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1dyoA1 THR 64 H -0.10 0.17 -0.33 -0.55 8.28 7.47 1dyoA1 THR 64 HA -0.34 0.17 0.74 -0.75 4.39 4.21 1dyoA1 THR 64 HB -0.40 -0.00 0.08 -0.04 4.32 3.96 1dyoA1 THR 64 HG23 -1.08 0.00 -0.02 -0.04 1.22 0.08 1dyoA1 PHE 65 H -0.05 0.70 -0.00 -0.55 8.34 8.44 1dyoA1 PHE 65 HA -0.85 0.13 0.71 -0.75 4.62 3.86 1dyoA1 PHE 65 HB2 -0.14 -0.01 -0.07 -0.04 3.15 2.89 1dyoA1 PHE 65 HB3 -0.19 0.04 -0.05 -0.04 3.06 2.82 1dyoA1 PHE 65 HD2 -0.60 0.01 -0.06 -0.04 7.28 6.59 1dyoA1 PHE 65 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.21 1dyoA1 PHE 65 HZ 0.22 -0.09 -0.07 -0.04 7.32 7.35 1dyoA1 VAL 66 H 0.22 0.17 -0.14 -0.55 8.24 7.94 1dyoA1 VAL 66 HA 0.07 0.22 0.53 -0.75 4.13 4.19 1dyoA1 VAL 66 HB 0.14 -0.11 0.05 -0.04 2.12 2.15 1dyoA1 VAL 66 HG13 0.04 0.06 0.00 -0.04 0.97 1.03 1dyoA1 VAL 66 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 1dyoA1 PRO 67 HA 0.05 0.04 0.34 -0.51 4.44 4.35 1dyoA1 PRO 67 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 1dyoA1 PRO 67 HB3 -0.04 0.09 0.08 -0.04 2.02 2.12 1dyoA1 PRO 67 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1dyoA1 PRO 67 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1dyoA1 PRO 67 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 1dyoA1 PRO 67 HD3 0.04 0.19 0.32 -0.04 3.65 4.17 1dyoA1 GLY 68 H -0.02 0.71 -0.27 -0.55 8.43 8.30 1dyoA1 GLY 68 HA2 -0.03 -0.10 0.32 -0.51 4.01 3.69 1dyoA1 GLY 68 HA3 -0.01 0.04 0.53 -0.51 4.01 4.07 1dyoA1 ASN 69 H 0.08 0.48 -0.88 -0.55 8.53 7.67 1dyoA1 ASN 69 HA -0.10 0.07 0.74 -0.75 4.76 4.72 1dyoA1 ASN 69 HB2 0.18 0.31 0.04 -0.04 2.88 3.37 1dyoA1 ASN 69 HB3 -0.43 0.01 -0.02 -0.04 2.79 2.30 1dyoA1 ASN 69 HD21 -0.02 -0.05 -0.08 -0.04 7.03 6.83 1dyoA1 ASN 69 HD22 -0.05 0.07 -0.30 -0.04 7.74 7.42 1dyoA1 THR 70 H -0.26 0.09 0.18 -0.55 8.28 7.74 1dyoA1 THR 70 HA -0.07 0.30 0.68 -0.75 4.39 4.54 1dyoA1 THR 70 HB -0.13 -0.05 0.12 -0.04 4.32 4.22 1dyoA1 THR 70 HG23 -0.04 -0.01 -0.28 -0.04 1.22 0.85 1dyoA1 TYR 71 H 0.19 0.67 0.31 -0.55 8.29 8.91 1dyoA1 TYR 71 HA 0.06 0.03 0.66 -0.75 4.56 4.56 1dyoA1 TYR 71 HB2 0.17 -0.01 -0.04 -0.04 3.06 3.14 1dyoA1 TYR 71 HB3 -0.03 0.13 0.18 -0.04 2.98 3.22 1dyoA1 TYR 71 HD2 0.26 0.03 -0.15 -0.04 7.15 7.25 1dyoA1 TYR 71 HE2 0.05 0.13 -0.07 -0.04 6.85 6.91 1dyoA1 CYS 72 H 0.04 0.85 0.13 -0.55 8.50 8.98 1dyoA1 CYS 72 HA 0.01 0.23 1.11 -0.75 4.58 5.17 1dyoA1 CYS 72 HB2 0.03 -0.01 0.03 -0.04 2.97 2.98 1dyoA1 CYS 72 HB3 0.01 -0.08 -0.16 -0.04 2.97 2.69 1dyoA1 PHE 73 H 0.12 0.62 0.28 -0.55 8.34 8.80 1dyoA1 PHE 73 HA 0.08 0.25 1.06 -0.75 4.62 5.24 1dyoA1 PHE 73 HB2 0.02 -0.04 0.03 -0.04 3.15 3.11 1dyoA1 PHE 73 HB3 0.07 0.04 -0.01 -0.04 3.06 3.12 1dyoA1 PHE 73 HD2 0.13 0.04 -0.04 -0.04 7.28 7.37 1dyoA1 PHE 73 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.30 1dyoA1 PHE 73 HZ -0.34 -0.00 -0.10 -0.04 7.32 6.83 1dyoA1 SER 74 H 0.23 0.65 0.36 -0.55 8.46 9.15 1dyoA1 SER 74 HA 0.23 0.36 0.97 -0.75 4.49 5.30 1dyoA1 SER 74 HB2 0.28 -0.03 -0.27 -0.04 3.95 3.89 1dyoA1 SER 74 HB3 0.07 -0.08 -0.01 -0.04 3.93 3.87 1dyoA1 VAL 75 H 0.18 0.70 0.39 -0.55 8.24 8.97 1dyoA1 VAL 75 HA 0.07 0.28 0.56 -0.75 4.13 4.28 1dyoA1 VAL 75 HB 0.15 0.07 -0.22 -0.04 2.12 2.09 1dyoA1 VAL 75 HG13 0.06 -0.00 -0.23 -0.04 0.97 0.76 1dyoA1 VAL 75 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.86 1dyoA1 VAL 76 H -0.04 0.48 0.32 -0.55 8.24 8.45 1dyoA1 VAL 76 HA -0.03 0.34 1.07 -0.75 4.13 4.76 1dyoA1 VAL 76 HB -0.59 -0.01 -0.07 -0.04 2.12 1.40 1dyoA1 VAL 76 HG13 -0.62 0.05 -0.07 -0.04 0.97 0.29 1dyoA1 VAL 76 HG23 -0.28 0.01 -0.18 -0.04 0.95 0.46 1dyoA1 ALA 77 H 0.05 0.54 0.44 -0.55 8.40 8.88 1dyoA1 ALA 77 HA 0.18 0.30 1.05 -0.75 4.34 5.13 1dyoA1 ALA 77 HB3 -0.80 0.00 -0.03 -0.04 1.41 0.54 1dyoA1 SER 78 H -0.13 0.57 0.38 -0.55 8.46 8.73 1dyoA1 SER 78 HA -0.02 0.25 0.55 -0.75 4.49 4.51 1dyoA1 SER 78 HB2 -0.68 -0.06 -0.05 -0.04 3.95 3.11 1dyoA1 SER 78 HB3 -1.16 0.07 -0.25 -0.04 3.93 2.55 1dyoA1 PHE 79 H -0.11 0.33 0.19 -0.55 8.34 8.20 1dyoA1 PHE 79 HA 0.23 0.12 0.66 -0.75 4.62 4.87 1dyoA1 PHE 79 HB2 0.11 0.16 0.15 -0.04 3.15 3.53 1dyoA1 PHE 79 HB3 0.26 0.04 -0.15 -0.04 3.06 3.18 1dyoA1 PHE 79 HD2 0.06 0.00 -0.29 -0.04 7.28 7.02 1dyoA1 PHE 79 HE2 -0.05 0.18 -0.36 -0.04 7.38 7.10 1dyoA1 PHE 79 HZ -0.06 -0.01 -0.65 -0.04 7.32 6.56 1dyoA1 ILE 80 H 0.27 0.14 0.17 -0.55 8.25 8.28 1dyoA1 ILE 80 HA -0.20 0.08 0.89 -0.75 4.18 4.20 1dyoA1 ILE 80 HB 0.11 -0.00 0.09 -0.04 1.89 2.04 1dyoA1 ILE 80 HG12 -0.16 0.06 -0.10 -0.04 1.49 1.25 1dyoA1 ILE 80 HG13 -0.10 -0.13 -0.49 -0.04 1.21 0.45 1dyoA1 ILE 80 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.83 1dyoA1 ILE 80 HD13 -0.14 0.02 -0.15 -0.04 0.88 0.56 1dyoA1 GLU 81 H 0.25 0.13 0.23 -0.55 8.60 8.66 1dyoA1 GLU 81 HA 0.14 0.27 1.00 -0.75 4.29 4.95 1dyoA1 GLU 81 HB2 0.06 -0.04 0.06 -0.04 2.09 2.12 1dyoA1 GLU 81 HB3 0.05 0.09 -0.23 -0.04 1.99 1.86 1dyoA1 GLU 81 HG2 0.09 -0.01 -0.12 -0.04 2.34 2.26 1dyoA1 GLU 81 HG3 0.05 0.03 -0.08 -0.04 2.34 2.30 1dyoA1 GLY 82 H 0.08 0.19 0.14 -0.55 8.43 8.29 1dyoA1 GLY 82 HA2 0.02 0.02 0.36 -0.51 4.01 3.90 1dyoA1 GLY 82 HA3 0.01 0.14 0.80 -0.51 4.01 4.45 1dyoA1 ALA 83 H 0.16 0.26 -0.15 -0.55 8.40 8.12 1dyoA1 ALA 83 HA -0.03 0.16 0.74 -0.75 4.34 4.46 1dyoA1 ALA 83 HB3 -0.27 0.03 -0.17 -0.04 1.41 0.96 1dyoA1 SER 84 H 0.01 0.14 0.16 -0.55 8.46 8.22 1dyoA1 SER 84 HA 0.10 0.19 0.76 -0.75 4.49 4.79 1dyoA1 SER 84 HB2 0.03 0.03 0.10 -0.04 3.95 4.07 1dyoA1 SER 84 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 1dyoA1 SER 85 H 0.01 0.18 0.07 -0.55 8.46 8.17 1dyoA1 SER 85 HA 0.31 0.15 0.15 -0.75 4.49 4.34 1dyoA1 SER 85 HB2 0.05 0.08 0.03 -0.04 3.95 4.07 1dyoA1 SER 85 HB3 0.06 0.13 0.15 -0.04 3.93 4.23 1dyoA1 THR 86 H -0.01 0.71 0.34 -0.55 8.28 8.77 1dyoA1 THR 86 HA -0.27 0.09 0.45 -0.75 4.39 3.91 1dyoA1 THR 86 HB -0.82 0.02 -0.26 -0.04 4.32 3.22 1dyoA1 THR 86 HG23 -0.90 0.04 -0.31 -0.04 1.22 0.01 1dyoA1 THR 87 H -0.31 0.04 0.08 -0.55 8.28 7.54 1dyoA1 THR 87 HA -0.13 0.34 0.95 -0.75 4.39 4.80 1dyoA1 THR 87 HB -0.11 -0.17 0.13 -0.04 4.32 4.13 1dyoA1 THR 87 HG23 -0.04 0.04 -0.21 -0.04 1.22 0.97 1dyoA1 PHE 88 H -0.06 0.58 0.29 -0.55 8.34 8.60 1dyoA1 PHE 88 HA -0.20 0.13 0.83 -0.75 4.62 4.63 1dyoA1 PHE 88 HB2 -0.05 0.13 0.16 -0.04 3.15 3.35 1dyoA1 PHE 88 HB3 -0.09 -0.01 -0.03 -0.04 3.06 2.89 1dyoA1 PHE 88 HD2 -0.26 0.14 -0.08 -0.04 7.28 7.04 1dyoA1 PHE 88 HE2 -0.52 0.01 -0.21 -0.04 7.38 6.62 1dyoA1 PHE 88 HZ 0.10 -0.03 -0.41 -0.04 7.32 6.94 1dyoA1 CYS 89 H 0.04 0.67 0.28 -0.55 8.50 8.94 1dyoA1 CYS 89 HA 0.01 0.34 0.88 -0.75 4.58 5.05 1dyoA1 CYS 89 HB2 -0.02 -0.02 -0.08 -0.04 2.97 2.81 1dyoA1 CYS 89 HB3 -0.04 -0.02 -0.01 -0.04 2.97 2.85 1dyoA1 LYS 91 HA -0.29 -0.31 0.43 -0.75 4.32 3.39 1dyoA1 LYS 91 HB2 -1.69 -0.01 -0.20 -0.04 1.87 -0.07 1dyoA1 LYS 91 HB3 -0.33 0.05 -0.07 -0.04 1.79 1.40 1dyoA1 LYS 91 HG2 -0.16 -0.16 -0.03 -0.04 1.46 1.06 1dyoA1 LYS 91 HG3 -0.29 0.01 -0.64 -0.04 1.46 0.50 1dyoA1 LYS 91 HD2 -0.03 -0.02 -0.21 -0.04 1.69 1.38 1dyoA1 LYS 91 HD3 -0.12 0.05 -0.25 -0.04 1.68 1.31 1dyoA1 LYS 91 HE2 0.15 0.01 -0.31 -0.04 2.99 2.80 1dyoA1 LYS 91 HE3 0.02 -0.08 -0.38 -0.04 2.99 2.50 1dyoA1 LEU 92 H -0.11 0.61 0.30 -0.55 8.37 8.62 1dyoA1 LEU 92 HA -0.02 0.32 1.27 -0.75 4.35 5.17 1dyoA1 LEU 92 HB2 -0.16 -0.06 -0.02 -0.04 1.64 1.36 1dyoA1 LEU 92 HB3 0.16 -0.16 0.09 -0.04 1.64 1.69 1dyoA1 LEU 92 HG 0.22 0.19 -0.49 -0.04 1.64 1.52 1dyoA1 LEU 92 HD13 -0.07 0.03 -0.16 -0.04 0.93 0.69 1dyoA1 LEU 92 HD23 0.07 -0.05 -0.18 -0.04 0.89 0.70 1dyoA1 GLN 93 H 0.33 1.16 0.39 -0.55 8.47 9.80 1dyoA1 GLN 93 HA 0.25 0.19 1.10 -0.75 4.36 5.14 1dyoA1 GLN 93 HB2 0.25 -0.08 0.02 -0.04 2.15 2.30 1dyoA1 GLN 93 HB3 0.25 0.05 0.18 -0.04 2.02 2.46 1dyoA1 GLN 93 HG2 0.07 0.05 -0.16 -0.04 2.40 2.33 1dyoA1 GLN 93 HG3 0.10 -0.04 0.01 -0.04 2.39 2.43 1dyoA1 GLN 93 HE21 -0.29 -0.08 -0.07 -0.04 6.97 6.48 1dyoA1 GLN 93 HE22 0.10 0.09 -0.07 -0.04 7.69 7.78 1dyoA1 TYR 94 H -0.27 0.48 0.31 -0.55 8.29 8.26 1dyoA1 TYR 94 HA 0.03 0.42 0.49 -0.75 4.56 4.75 1dyoA1 TYR 94 HB2 0.00 0.00 0.04 -0.04 3.06 3.07 1dyoA1 TYR 94 HB3 0.02 0.13 -0.31 -0.04 2.98 2.79 1dyoA1 TYR 94 HD2 0.01 0.16 -0.54 -0.04 7.15 6.73 1dyoA1 TYR 94 HE2 0.01 -0.07 -0.22 -0.04 6.85 6.53 1dyoA1 VAL 95 H 0.15 0.67 0.29 -0.55 8.24 8.81 1dyoA1 VAL 95 HA -0.14 0.09 0.52 -0.75 4.13 3.85 1dyoA1 VAL 95 HB 0.04 -0.02 0.02 -0.04 2.12 2.11 1dyoA1 VAL 95 HG13 -0.01 0.04 -0.26 -0.04 0.97 0.70 1dyoA1 VAL 95 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1dyoA1 ASP 96 H -0.08 0.51 0.12 -0.55 8.40 8.40 1dyoA1 ASP 96 HA 0.22 0.29 0.63 -0.75 4.63 5.01 1dyoA1 ASP 96 HB2 0.13 -0.09 0.14 -0.04 2.71 2.86 1dyoA1 ASP 96 HB3 0.04 0.12 0.05 -0.04 2.70 2.86 1dyoA1 GLY 97 H 0.06 0.12 0.15 -0.55 8.43 8.21 1dyoA1 GLY 97 HA2 0.03 0.19 0.37 -0.51 4.01 4.09 1dyoA1 GLY 97 HA3 0.03 0.03 0.37 -0.51 4.01 3.92 1dyoA1 SER 98 H 0.01 -0.02 -0.40 -0.55 8.46 7.50 1dyoA1 SER 98 HA 0.00 0.20 0.57 -0.75 4.49 4.51 1dyoA1 SER 98 HB2 -0.00 0.05 0.08 -0.04 3.95 4.04 1dyoA1 SER 98 HB3 0.00 -0.03 -0.00 -0.04 3.93 3.86 1dyoA1 GLY 99 H 0.00 0.44 -0.43 -0.55 8.43 7.90 1dyoA1 GLY 99 HA2 -0.01 0.07 0.20 -0.51 4.01 3.77 1dyoA1 GLY 99 HA3 -0.01 0.11 0.45 -0.51 4.01 4.05 1dyoA1 THR 100 H -0.04 -0.09 -0.24 -0.55 8.28 7.37 1dyoA1 THR 100 HA -0.06 0.25 0.99 -0.75 4.39 4.81 1dyoA1 THR 100 HB -0.07 -0.11 -0.02 -0.04 4.32 4.08 1dyoA1 THR 100 HG23 -0.09 0.02 -0.20 -0.04 1.22 0.92 1dyoA1 GLN 101 H -0.11 0.15 0.16 -0.55 8.47 8.12 1dyoA1 GLN 101 HA -0.32 0.27 0.69 -0.75 4.36 4.25 1dyoA1 GLN 101 HB2 -0.10 -0.03 0.10 -0.04 2.15 2.08 1dyoA1 GLN 101 HB3 -0.10 -0.05 0.13 -0.04 2.02 1.96 1dyoA1 GLN 101 HG2 -0.54 0.04 -0.11 -0.04 2.40 1.76 1dyoA1 GLN 101 HG3 -0.21 0.08 -0.06 -0.04 2.39 2.16 1dyoA1 GLN 101 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 1dyoA1 GLN 101 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.61 1dyoA1 ARG 102 H -0.80 0.83 0.47 -0.55 8.46 8.41 1dyoA1 ARG 102 HA -0.63 0.15 0.90 -0.75 4.34 4.00 1dyoA1 ARG 102 HB2 -1.28 0.01 -0.05 -0.04 1.90 0.53 1dyoA1 ARG 102 HB3 -0.32 -0.02 -0.00 -0.04 1.80 1.42 1dyoA1 ARG 102 HG2 -0.38 0.09 -0.35 -0.04 1.67 0.99 1dyoA1 ARG 102 HG3 -0.28 -0.09 -0.06 -0.04 1.67 1.19 1dyoA1 ARG 102 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.07 1dyoA1 ARG 102 HD3 -0.15 0.09 -0.01 -0.04 3.22 3.10 1dyoA1 TYR 103 H -0.11 0.23 0.11 -0.55 8.29 7.96 1dyoA1 TYR 103 HA 0.14 0.32 0.90 -0.75 4.56 5.17 1dyoA1 TYR 103 HB2 0.06 -0.06 0.06 -0.04 3.06 3.08 1dyoA1 TYR 103 HB3 0.21 0.06 -0.05 -0.04 2.98 3.16 1dyoA1 TYR 103 HD2 0.01 0.03 -0.07 -0.04 7.15 7.08 1dyoA1 TYR 103 HE2 -0.13 0.01 -0.10 -0.04 6.85 6.59 1dyoA1 ASP 104 H 0.21 0.79 0.29 -0.55 8.40 9.14 1dyoA1 ASP 104 HA 0.14 0.12 0.91 -0.75 4.63 5.05 1dyoA1 ASP 104 HB2 0.29 -0.04 -0.08 -0.04 2.71 2.84 1dyoA1 ASP 104 HB3 0.27 0.04 0.05 -0.04 2.70 3.02 1dyoA1 THR 105 H 0.09 0.14 0.11 -0.55 8.28 8.07 1dyoA1 THR 105 HA -0.06 0.14 0.81 -0.75 4.39 4.53 1dyoA1 THR 105 HB 0.04 -0.01 0.12 -0.04 4.32 4.43 1dyoA1 THR 105 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 1dyoA1 ILE 106 H -0.18 0.21 0.25 -0.55 8.25 7.98 1dyoA1 ILE 106 HA -0.17 0.13 0.73 -0.75 4.18 4.11 1dyoA1 ILE 106 HB -0.25 0.08 0.08 -0.04 1.89 1.76 1dyoA1 ILE 106 HG12 -1.64 -0.01 -0.14 -0.04 1.49 -0.34 1dyoA1 ILE 106 HG13 -0.49 -0.03 -0.02 -0.04 1.21 0.62 1dyoA1 ILE 106 HG23 -0.16 -0.02 -0.13 -0.04 0.93 0.58 1dyoA1 ILE 106 HD13 -0.74 0.04 -0.19 -0.04 0.88 -0.05 1dyoA1 ASP 107 H -0.07 0.26 0.07 -0.55 8.40 8.11 1dyoA1 ASP 107 HA -0.00 0.17 0.25 -0.75 4.63 4.29 1dyoA1 ASP 107 HB2 -0.01 0.11 -0.31 -0.04 2.71 2.46 1dyoA1 ASP 107 HB3 0.00 -0.06 -0.04 -0.04 2.70 2.56 1dyoA1 LYS 109 HA 0.05 -0.11 0.30 -0.75 4.32 3.81 1dyoA1 LYS 109 HB2 0.13 -0.05 -0.10 -0.04 1.87 1.81 1dyoA1 LYS 109 HB3 0.09 0.03 -0.05 -0.04 1.79 1.82 1dyoA1 LYS 109 HG2 0.05 -0.07 0.04 -0.04 1.46 1.45 1dyoA1 LYS 109 HG3 0.07 0.04 -0.23 -0.04 1.46 1.29 1dyoA1 LYS 109 HD2 0.07 -0.01 0.04 -0.04 1.69 1.74 1dyoA1 LYS 109 HD3 0.05 -0.04 0.08 -0.04 1.68 1.74 1dyoA1 LYS 109 HE2 0.04 -0.04 0.09 -0.04 2.99 3.05 1dyoA1 LYS 109 HE3 0.03 -0.08 0.12 -0.04 2.99 3.03 1dyoA1 THR 110 H 0.04 0.09 0.17 -0.55 8.28 8.04 1dyoA1 THR 110 HA -0.01 0.30 1.12 -0.75 4.39 5.05 1dyoA1 THR 110 HB -0.01 0.01 0.04 -0.04 4.32 4.32 1dyoA1 THR 110 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 1dyoA1 VAL 111 H 0.04 0.55 0.40 -0.55 8.24 8.68 1dyoA1 VAL 111 HA 0.07 0.04 0.55 -0.75 4.13 4.03 1dyoA1 VAL 111 HB 0.16 0.02 -0.37 -0.04 2.12 1.89 1dyoA1 VAL 111 HG13 0.32 0.05 -0.11 -0.04 0.97 1.19 1dyoA1 VAL 111 HG23 0.07 0.03 0.01 -0.04 0.95 1.01 1dyoA1 GLY 112 H 0.04 0.10 0.12 -0.55 8.43 8.14 1dyoA1 GLY 112 HA2 0.13 0.12 0.74 -0.51 4.01 4.50 1dyoA1 GLY 112 HA3 0.00 0.05 0.40 -0.51 4.01 3.96 1dyoA1 PRO 113 HA -1.36 0.09 0.34 -0.51 4.44 3.00 1dyoA1 PRO 113 HB2 -0.24 0.02 -0.01 -0.04 2.28 2.00 1dyoA1 PRO 113 HB3 -0.45 0.08 -0.04 -0.04 2.02 1.57 1dyoA1 PRO 113 HG2 -0.06 -0.01 0.09 -0.04 2.03 2.01 1dyoA1 PRO 113 HG3 0.01 0.08 0.01 -0.04 2.03 2.09 1dyoA1 PRO 113 HD2 -0.08 0.07 0.19 -0.04 3.68 3.81 1dyoA1 PRO 113 HD3 0.01 0.34 0.25 -0.04 3.65 4.22 1dyoA1 ASN 114 H -0.50 0.56 0.38 -0.55 8.53 8.42 1dyoA1 ASN 114 HA -0.32 -0.03 0.31 -0.75 4.76 3.97 1dyoA1 ASN 114 HB2 -0.15 0.16 -0.09 -0.04 2.88 2.77 1dyoA1 ASN 114 HB3 -0.13 -0.03 0.20 -0.04 2.79 2.79 1dyoA1 ASN 114 HD21 -0.10 0.01 0.02 -0.04 7.03 6.92 1dyoA1 ASN 114 HD22 -0.11 0.04 -0.12 -0.04 7.74 7.50 1dyoA1 GLN 115 H -0.32 0.19 -0.16 -0.55 8.47 7.63 1dyoA1 GLN 115 HA -0.07 0.10 0.82 -0.75 4.36 4.45 1dyoA1 GLN 115 HB2 -0.06 0.09 -0.23 -0.04 2.15 1.91 1dyoA1 GLN 115 HB3 -0.05 0.01 -0.06 -0.04 2.02 1.88 1dyoA1 GLN 115 HG2 0.06 0.14 -0.25 -0.04 2.40 2.30 1dyoA1 GLN 115 HG3 0.05 -0.03 0.07 -0.04 2.39 2.43 1dyoA1 GLN 115 HE21 0.04 -0.05 0.02 -0.04 6.97 6.93 1dyoA1 GLN 115 HE22 0.06 0.05 0.01 -0.04 7.69 7.78 1dyoA1 TRP 116 H 0.18 0.12 0.07 -0.55 7.97 7.79 1dyoA1 TRP 116 HA -0.04 0.22 0.67 -0.75 4.62 4.71 1dyoA1 TRP 116 HB2 0.03 -0.01 0.09 -0.04 3.23 3.30 1dyoA1 TRP 116 HB3 -0.24 0.01 -0.10 -0.04 3.23 2.86 1dyoA1 TRP 116 HD1 0.11 0.03 -0.05 -0.04 7.22 7.27 1dyoA1 TRP 116 HE1 0.03 0.11 -0.23 -0.04 10.20 10.07 1dyoA1 TRP 116 HE3 -0.15 0.09 -0.44 -0.04 7.59 7.05 1dyoA1 TRP 116 HZ2 -0.04 -0.05 -0.57 -0.04 7.44 6.73 1dyoA1 TRP 116 HZ3 -0.04 0.16 -0.38 -0.04 7.13 6.83 1dyoA1 TRP 116 HH2 0.03 -0.01 -0.45 -0.04 7.19 6.72 1dyoA1 VAL 117 H 0.14 0.68 0.44 -0.55 8.24 8.95 1dyoA1 VAL 117 HA 0.11 0.19 1.01 -0.75 4.13 4.69 1dyoA1 VAL 117 HB 0.14 0.03 -0.15 -0.04 2.12 2.11 1dyoA1 VAL 117 HG13 0.14 0.03 -0.11 -0.04 0.97 0.99 1dyoA1 VAL 117 HG23 0.11 0.01 -0.07 -0.04 0.95 0.97 1dyoA1 HIS 118 H 0.14 0.15 0.12 -0.55 8.41 8.28 1dyoA1 HIS 118 HA -0.07 0.19 0.93 -0.75 4.63 4.93 1dyoA1 HIS 118 HB2 -0.08 -0.04 0.01 -0.04 3.26 3.11 1dyoA1 HIS 118 HB3 -0.00 -0.02 0.16 -0.04 3.20 3.30 1dyoA1 HIS 118 HD2 -0.07 0.19 -0.13 -0.04 6.97 6.90 1dyoA1 HIS 118 HE1 -0.94 0.15 -0.06 -0.04 7.75 6.86 1dyoA1 LEU 119 H 0.09 0.78 0.39 -0.55 8.37 9.08 1dyoA1 LEU 119 HA 0.01 0.07 0.49 -0.75 4.35 4.16 1dyoA1 LEU 119 HB2 0.04 -0.02 0.08 -0.04 1.64 1.70 1dyoA1 LEU 119 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.56 1dyoA1 LEU 119 HG 0.01 -0.03 -0.17 -0.04 1.64 1.40 1dyoA1 LEU 119 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1dyoA1 LEU 119 HD23 0.07 0.04 -0.36 -0.04 0.89 0.59 1dyoA1 TYR 120 H -0.00 0.20 0.19 -0.55 8.29 8.12 1dyoA1 TYR 120 HA -0.07 0.29 0.85 -0.75 4.56 4.88 1dyoA1 TYR 120 HB2 -1.06 0.02 -0.35 -0.04 3.06 1.63 1dyoA1 TYR 120 HB3 -0.45 0.00 -0.00 -0.04 2.98 2.49 1dyoA1 TYR 120 HD2 -0.05 0.04 -0.05 -0.04 7.15 7.04 1dyoA1 TYR 120 HE2 0.04 0.01 -0.09 -0.04 6.85 6.78 1dyoA1 ASN 121 H -0.04 0.70 0.22 -0.55 8.53 8.86 1dyoA1 ASN 121 HA -0.25 0.16 0.80 -0.75 4.76 4.72 1dyoA1 ASN 121 HB2 -0.00 0.20 -0.12 -0.04 2.88 2.91 1dyoA1 ASN 121 HB3 0.10 -0.08 0.10 -0.04 2.79 2.87 1dyoA1 ASN 121 HD21 0.16 -0.04 0.06 -0.04 7.03 7.16 1dyoA1 ASN 121 HD22 0.13 0.48 0.19 -0.04 7.74 8.50 1dyoA1 PRO 122 HA -0.10 0.07 0.63 -0.51 4.44 4.53 1dyoA1 PRO 122 HB2 -0.06 -0.09 -0.08 -0.04 2.28 2.01 1dyoA1 PRO 122 HB3 -0.14 0.20 -0.06 -0.04 2.02 1.98 1dyoA1 PRO 122 HG2 -0.14 0.01 -0.07 -0.04 2.03 1.80 1dyoA1 PRO 122 HG3 -0.26 0.07 -0.02 -0.04 2.03 1.78 1dyoA1 PRO 122 HD2 -0.28 0.12 0.16 -0.04 3.68 3.64 1dyoA1 PRO 122 HD3 -1.07 0.19 -0.03 -0.04 3.65 2.70 1dyoA1 GLN 123 H -0.04 0.13 -0.35 -0.55 8.47 7.66 1dyoA1 GLN 123 HA 0.01 0.14 0.62 -0.75 4.36 4.37 1dyoA1 GLN 123 HB2 -0.01 0.01 0.20 -0.04 2.15 2.31 1dyoA1 GLN 123 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.10 1dyoA1 GLN 123 HG2 -0.03 -0.07 -0.33 -0.04 2.40 1.93 1dyoA1 GLN 123 HG3 -0.02 -0.00 -0.01 -0.04 2.39 2.31 1dyoA1 GLN 123 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.83 1dyoA1 GLN 123 HE22 -0.01 -0.00 -0.07 -0.04 7.69 7.56 1dyoA1 TYR 124 H 0.22 0.90 0.11 -0.55 8.29 8.96 1dyoA1 TYR 124 HA 0.07 0.18 0.97 -0.75 4.56 5.02 1dyoA1 TYR 124 HB2 0.17 0.02 0.05 -0.04 3.06 3.26 1dyoA1 TYR 124 HB3 0.39 0.03 0.08 -0.04 2.98 3.44 1dyoA1 TYR 124 HD2 0.22 -0.00 -0.11 -0.04 7.15 7.22 1dyoA1 TYR 124 HE2 0.02 -0.00 -0.20 -0.04 6.85 6.63 1dyoA1 ARG 125 H -0.42 0.17 0.06 -0.55 8.46 7.72 1dyoA1 ARG 125 HA -0.16 0.17 0.65 -0.75 4.34 4.24 1dyoA1 ARG 125 HB2 -0.14 -0.04 -0.08 -0.04 1.90 1.59 1dyoA1 ARG 125 HB3 -0.22 -0.05 0.01 -0.04 1.80 1.50 1dyoA1 ARG 125 HG2 -0.12 0.09 -0.50 -0.04 1.67 1.09 1dyoA1 ARG 125 HG3 -0.10 0.09 -0.34 -0.04 1.67 1.28 1dyoA1 ARG 125 HD2 -0.07 -0.04 -0.07 -0.04 3.22 3.00 1dyoA1 ARG 125 HD3 -0.09 -0.07 -0.09 -0.04 3.22 2.94 1dyoA1 ILE 126 H -0.00 0.74 0.12 -0.55 8.25 8.56 1dyoA1 ILE 126 HA -0.10 0.11 0.48 -0.75 4.18 3.92 1dyoA1 ILE 126 HB 0.15 0.09 0.08 -0.04 1.89 2.18 1dyoA1 ILE 126 HG12 0.40 -0.03 -0.15 -0.04 1.49 1.67 1dyoA1 ILE 126 HG13 0.45 0.07 -0.05 -0.04 1.21 1.63 1dyoA1 ILE 126 HG23 -0.02 0.04 -0.13 -0.04 0.93 0.78 1dyoA1 ILE 126 HD13 0.32 0.00 -0.21 -0.04 0.88 0.96 1dyoA1 PRO 127 HA -0.10 0.02 0.52 -0.51 4.44 4.37 1dyoA1 PRO 127 HB2 -0.47 -0.03 -0.01 -0.04 2.28 1.73 1dyoA1 PRO 127 HB3 -0.08 -0.02 0.06 -0.04 2.02 1.94 1dyoA1 PRO 127 HG2 -0.24 0.04 -0.00 -0.04 2.03 1.79 1dyoA1 PRO 127 HG3 -0.06 0.07 0.06 -0.04 2.03 2.06 1dyoA1 PRO 127 HD2 -0.28 0.10 0.13 -0.04 3.68 3.59 1dyoA1 PRO 127 HD3 -0.12 0.34 0.24 -0.04 3.65 4.07 1dyoA1 SER 128 H -0.05 0.14 0.17 -0.55 8.46 8.17 1dyoA1 SER 128 HA -0.03 0.12 0.20 -0.75 4.49 4.03 1dyoA1 SER 128 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 1dyoA1 SER 128 HB3 -0.02 0.06 0.10 -0.04 3.93 4.02 1dyoA1 ASP 129 H -0.03 0.00 -0.28 -0.55 8.40 7.55 1dyoA1 ASP 129 HA 0.01 0.27 0.81 -0.75 4.63 4.97 1dyoA1 ASP 129 HB2 0.04 -0.03 0.17 -0.04 2.71 2.85 1dyoA1 ASP 129 HB3 0.02 0.01 0.03 -0.04 2.70 2.72 1dyoA1 ALA 130 H -0.10 0.31 -0.38 -0.55 8.40 7.69 1dyoA1 ALA 130 HA 0.16 0.17 0.26 -0.75 4.34 4.18 1dyoA1 ALA 130 HB3 -0.37 -0.00 -0.07 -0.04 1.41 0.93 1dyoA1 THR 131 H 0.15 0.45 0.39 -0.55 8.28 8.73 1dyoA1 THR 131 HA 0.03 0.19 0.82 -0.75 4.39 4.67 1dyoA1 THR 131 HB 0.02 -0.12 0.13 -0.04 4.32 4.31 1dyoA1 THR 131 HG23 0.02 0.03 -0.15 -0.04 1.22 1.08 1dyoA1 ASP 132 H 0.00 0.13 0.11 -0.55 8.40 8.09 1dyoA1 ASP 132 HA -0.05 0.04 0.27 -0.75 4.63 4.14 1dyoA1 ASP 132 HB2 0.03 -0.04 -0.12 -0.04 2.71 2.54 1dyoA1 ASP 132 HB3 0.07 0.07 -0.01 -0.04 2.70 2.78 1dyoA1 TYR 134 HA -0.08 -0.09 0.26 -0.75 4.56 3.90 1dyoA1 TYR 134 HB2 0.06 -0.02 0.03 -0.04 3.06 3.09 1dyoA1 TYR 134 HB3 0.02 0.01 -0.29 -0.04 2.98 2.69 1dyoA1 TYR 134 HD2 -0.04 0.06 -0.43 -0.04 7.15 6.69 1dyoA1 TYR 134 HE2 -0.03 0.00 -0.09 -0.04 6.85 6.69 1dyoA1 VAL 135 H -0.08 0.39 0.23 -0.55 8.24 8.24 1dyoA1 VAL 135 HA -0.07 0.30 1.05 -0.75 4.13 4.65 1dyoA1 VAL 135 HB -0.37 -0.06 0.07 -0.04 2.12 1.73 1dyoA1 VAL 135 HG13 -0.02 -0.02 0.01 -0.04 0.97 0.90 1dyoA1 VAL 135 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1dyoA1 TYR 136 H -0.02 0.96 0.39 -0.55 8.29 9.07 1dyoA1 TYR 136 HA 0.31 0.12 1.03 -0.75 4.56 5.26 1dyoA1 TYR 136 HB2 0.18 0.08 0.02 -0.04 3.06 3.31 1dyoA1 TYR 136 HB3 0.13 -0.13 -0.21 -0.04 2.98 2.73 1dyoA1 TYR 136 HD2 0.13 0.05 -0.35 -0.04 7.15 6.95 1dyoA1 TYR 136 HE2 0.16 -0.01 -0.33 -0.04 6.85 6.62 1dyoA1 VAL 137 H 0.44 0.63 0.37 -0.55 8.24 9.14 1dyoA1 VAL 137 HA 0.09 0.47 1.18 -0.75 4.13 5.12 1dyoA1 VAL 137 HB 0.30 -0.15 0.10 -0.04 2.12 2.33 1dyoA1 VAL 137 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.90 1dyoA1 VAL 137 HG23 0.15 -0.01 -0.26 -0.04 0.95 0.79 1dyoA1 GLU 138 H 0.09 0.62 0.30 -0.55 8.60 9.06 1dyoA1 GLU 138 HA 0.29 0.17 0.87 -0.75 4.29 4.86 1dyoA1 GLU 138 HB2 0.15 0.33 0.17 -0.04 2.09 2.69 1dyoA1 GLU 138 HB3 0.34 0.02 -0.21 -0.04 1.99 2.10 1dyoA1 GLU 138 HG2 0.10 0.05 -0.18 -0.04 2.34 2.27 1dyoA1 GLU 138 HG3 0.05 -0.14 -0.55 -0.04 2.34 1.66 1dyoA1 THR 139 H -0.02 0.45 0.28 -0.55 8.28 8.44 1dyoA1 THR 139 HA -0.26 0.29 1.14 -0.75 4.39 4.81 1dyoA1 THR 139 HB -0.40 -0.20 0.05 -0.04 4.32 3.73 1dyoA1 THR 139 HG23 -0.71 0.01 -0.20 -0.04 1.22 0.29 1dyoA1 ALA 140 H -0.16 0.41 0.27 -0.55 8.40 8.38 1dyoA1 ALA 140 HA -0.02 0.14 0.29 -0.75 4.34 4.00 1dyoA1 ALA 140 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.34 1dyoA1 ASP 141 H -0.12 -0.00 -0.05 -0.55 8.40 7.68 1dyoA1 ASP 141 HA -0.04 0.12 0.40 -0.75 4.63 4.35 1dyoA1 ASP 141 HB2 -0.03 0.19 -0.31 -0.04 2.71 2.52 1dyoA1 ASP 141 HB3 -0.06 -0.06 0.03 -0.04 2.70 2.58 1dyoA1 ASP 142 H -0.10 0.44 0.07 -0.55 8.40 8.26 1dyoA1 ASP 142 HA -0.09 0.15 0.53 -0.75 4.63 4.47 1dyoA1 ASP 142 HB2 -0.14 -0.05 0.14 -0.04 2.71 2.63 1dyoA1 ASP 142 HB3 -0.14 0.16 -0.05 -0.04 2.70 2.63 1dyoA1 THR 143 H -0.09 0.17 0.03 -0.55 8.28 7.84 1dyoA1 THR 143 HA -0.07 0.28 0.57 -0.75 4.39 4.41 1dyoA1 THR 143 HB -0.09 0.25 -0.04 -0.04 4.32 4.39 1dyoA1 THR 143 HG23 -0.11 -0.01 -0.63 -0.04 1.22 0.43 1dyoA1 ILE 144 H -0.11 -0.00 -0.24 -0.55 8.25 7.35 1dyoA1 ILE 144 HA -0.05 -0.00 0.23 -0.75 4.18 3.60 1dyoA1 ILE 144 HB -0.06 0.21 0.11 -0.04 1.89 2.11 1dyoA1 ILE 144 HG12 -0.24 -0.13 -0.11 -0.04 1.49 0.97 1dyoA1 ILE 144 HG13 0.02 0.07 -0.35 -0.04 1.21 0.92 1dyoA1 ILE 144 HG23 -0.20 -0.05 -0.12 -0.04 0.93 0.51 1dyoA1 ILE 144 HD13 -0.78 -0.00 -0.20 -0.04 0.88 -0.14 1dyoA1 ASN 145 H -0.01 0.01 0.24 -0.55 8.53 8.22 1dyoA1 ASN 145 HA -0.15 0.31 0.90 -0.75 4.76 5.06 1dyoA1 ASN 145 HB2 -0.04 -0.11 0.15 -0.04 2.88 2.84 1dyoA1 ASN 145 HB3 -0.21 0.05 0.11 -0.04 2.79 2.69 1dyoA1 ASN 145 HD21 -0.04 -0.01 0.07 -0.04 7.03 7.01 1dyoA1 ASN 145 HD22 -0.02 -0.02 0.06 -0.04 7.74 7.72 1dyoA1 PHE 146 H -0.48 0.52 0.44 -0.55 8.34 8.27 1dyoA1 PHE 146 HA 0.02 0.07 0.85 -0.75 4.62 4.81 1dyoA1 PHE 146 HB2 0.31 0.09 0.13 -0.04 3.15 3.64 1dyoA1 PHE 146 HB3 0.18 -0.00 -0.23 -0.04 3.06 2.97 1dyoA1 PHE 146 HD2 -0.00 0.10 -0.26 -0.04 7.28 7.07 1dyoA1 PHE 146 HE2 0.01 0.04 -0.11 -0.04 7.38 7.27 1dyoA1 PHE 146 HZ 0.09 0.20 -0.11 -0.04 7.32 7.46 1dyoA1 TYR 147 H 0.35 0.76 0.40 -0.55 8.29 9.25 1dyoA1 TYR 147 HA -0.03 0.37 1.14 -0.75 4.56 5.29 1dyoA1 TYR 147 HB2 -0.05 -0.06 -0.08 -0.04 3.06 2.82 1dyoA1 TYR 147 HB3 0.19 0.02 -0.16 -0.04 2.98 2.98 1dyoA1 TYR 147 HD2 -0.01 0.06 -0.27 -0.04 7.15 6.89 1dyoA1 TYR 147 HE2 -0.00 -0.08 -0.15 -0.04 6.85 6.58 1dyoA1 ILE 148 H -0.04 0.59 0.39 -0.55 8.25 8.64 1dyoA1 ILE 148 HA 0.19 0.37 1.29 -0.75 4.18 5.27 1dyoA1 ILE 148 HB -0.10 0.06 0.11 -0.04 1.89 1.91 1dyoA1 ILE 148 HG12 -0.38 0.02 0.04 -0.04 1.49 1.13 1dyoA1 ILE 148 HG13 -0.53 -0.09 -0.23 -0.04 1.21 0.32 1dyoA1 ILE 148 HG23 0.10 0.00 -0.17 -0.04 0.93 0.82 1dyoA1 ILE 148 HD13 -0.67 0.01 -0.10 -0.04 0.88 0.08 1dyoA1 ASP 149 H -0.00 0.64 0.36 -0.55 8.40 8.85 1dyoA1 ASP 149 HA 0.13 0.09 0.81 -0.75 4.63 4.92 1dyoA1 ASP 149 HB2 -0.16 -0.01 -0.35 -0.04 2.71 2.15 1dyoA1 ASP 149 HB3 -0.37 0.00 -0.06 -0.04 2.70 2.23 1dyoA1 GLU 150 H 0.17 0.20 0.26 -0.55 8.60 8.69 1dyoA1 GLU 150 HA 0.17 0.07 0.31 -0.75 4.29 4.09 1dyoA1 GLU 150 HB2 0.01 0.08 -0.24 -0.04 2.09 1.90 1dyoA1 GLU 150 HB3 0.08 0.01 0.11 -0.04 1.99 2.14 1dyoA1 GLU 150 HG2 0.07 -0.08 -0.03 -0.04 2.34 2.27 1dyoA1 GLU 150 HG3 0.17 0.01 -0.10 -0.04 2.34 2.38 1dyoA1 ALA 151 H 0.21 0.26 0.05 -0.55 8.40 8.38 1dyoA1 ALA 151 HA 0.22 0.37 0.83 -0.75 4.34 5.00 1dyoA1 ALA 151 HB3 0.31 -0.03 0.03 -0.04 1.41 1.68 1dyoA1 ILE 152 H 0.17 0.88 0.41 -0.55 8.25 9.16 1dyoA1 ILE 152 HA -0.26 0.17 0.81 -0.75 4.18 4.15 1dyoA1 ILE 152 HB -0.19 0.00 0.01 -0.04 1.89 1.68 1dyoA1 ILE 152 HG12 -0.37 -0.04 -0.16 -0.04 1.49 0.88 1dyoA1 ILE 152 HG13 -0.02 -0.03 -0.99 -0.04 1.21 0.13 1dyoA1 ILE 152 HG23 -0.77 0.02 -0.17 -0.04 0.93 -0.03 1dyoA1 ILE 152 HD13 -0.57 -0.01 -0.16 -0.04 0.88 0.10 1dyoA1 GLY 153 H -1.00 0.33 0.27 -0.55 8.43 7.48 1dyoA1 GLY 153 HA2 -0.42 0.30 0.83 -0.51 4.01 4.22 1dyoA1 GLY 153 HA3 -0.41 -0.01 0.42 -0.51 4.01 3.49 1dyoA1 ALA 154 H -0.18 0.90 0.32 -0.55 8.40 8.89 1dyoA1 ALA 154 HA -0.06 0.03 0.95 -0.75 4.34 4.51 1dyoA1 ALA 154 HB3 0.01 -0.00 -0.10 -0.04 1.41 1.27 1dyoA1 VAL 155 H -0.06 0.31 0.27 -0.55 8.24 8.22 1dyoA1 VAL 155 HA 0.20 0.06 0.31 -0.75 4.13 3.96 1dyoA1 VAL 155 HB -0.04 -0.03 0.19 -0.04 2.12 2.19 1dyoA1 VAL 155 HG13 -0.00 0.08 -0.03 -0.04 0.97 0.98 1dyoA1 VAL 155 HG23 -0.16 0.01 0.08 -0.04 0.95 0.83 1dyoA1 ALA 156 H -0.03 0.16 0.19 -0.55 8.40 8.18 1dyoA1 ALA 156 HA 0.00 0.11 0.12 -0.75 4.34 3.82 1dyoA1 ALA 156 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.30 1dyoA1 GLY 157 H -0.00 0.83 0.29 -0.55 8.43 8.99 1dyoA1 GLY 157 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 1dyoA1 GLY 157 HA3 0.01 0.04 0.46 -0.51 4.01 4.01 1dyoA1 THR 158 H 0.04 0.50 -0.36 -0.55 8.28 7.92 1dyoA1 THR 158 HA 0.06 -0.05 0.26 -0.75 4.39 3.91 1dyoA1 THR 158 HB 0.15 0.01 -0.34 -0.04 4.32 4.10 1dyoA1 THR 158 HG23 0.08 -0.00 0.01 -0.04 1.22 1.26 1dyoA1 VAL 159 H 0.08 0.06 0.15 -0.55 8.24 7.98 1dyoA1 VAL 159 HA 0.20 0.12 0.50 -0.75 4.13 4.19 1dyoA1 VAL 159 HB 0.05 -0.05 0.16 -0.04 2.12 2.24 1dyoA1 VAL 159 HG13 0.06 -0.01 -0.04 -0.04 0.97 0.93 1dyoA1 VAL 159 HG23 0.07 0.01 0.05 -0.04 0.95 1.04 1dyoA1 ILE 160 H 0.02 0.32 0.05 -0.55 8.25 8.09 1dyoA1 ILE 160 HA -0.01 0.20 0.49 -0.75 4.18 4.10 1dyoA1 ILE 160 HB -0.23 0.03 -0.06 -0.04 1.89 1.59 1dyoA1 ILE 160 HG12 0.06 0.07 -0.21 -0.04 1.49 1.37 1dyoA1 ILE 160 HG13 0.13 0.07 -0.65 -0.04 1.21 0.72 1dyoA1 ILE 160 HG23 -0.14 -0.00 -0.06 -0.04 0.93 0.69 1dyoA1 ILE 160 HD13 -0.11 -0.01 -0.24 -0.04 0.88 0.47