============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 121.857 345.378 221.463 -99.200 -91.000 PHE 7 1.000 127.769 347.181 226.335 -99.200 -91.000 TRP 11 1.040 128.610 344.967 230.040 -99.200 -91.000 TRP6 11 1.020 129.353 342.806 230.631 -99.200 -91.000 TYR 14 0.840 129.028 340.870 235.538 -99.200 -91.000 PHE 15 1.000 133.351 343.496 234.754 -99.200 -91.000 TRP 23 1.040 131.753 330.686 236.572 -99.200 -91.000 TRP6 23 1.020 129.878 331.799 235.649 -99.200 -91.000 TYR 35 0.840 128.935 342.445 224.227 -99.200 -91.000 PHE 57 1.000 149.866 342.828 239.371 -99.200 -91.000 HIS 74 0.900 141.250 351.601 214.500 -99.200 -91.000 TYR 78 0.840 147.600 349.545 226.686 -99.200 -91.000 TYR 80 0.840 140.916 358.132 225.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyrR1 HIS 5 HA 0.01 -0.02 0.16 -0.75 4.63 4.02 2dyrR1 HIS 5 HB2 -0.01 0.01 0.08 -0.04 3.26 3.29 2dyrR1 HIS 5 HB3 -0.01 -0.30 0.22 -0.04 3.20 3.06 2dyrR1 HIS 5 HD2 0.03 -0.01 -0.03 -0.04 6.97 6.92 2dyrR1 HIS 5 HE1 -0.03 0.02 0.00 -0.04 7.75 7.69 2dyrR1 GLU 6 H 0.08 0.28 0.15 -0.55 8.60 8.56 2dyrR1 GLU 6 HA 0.05 0.09 0.52 -0.75 4.29 4.19 2dyrR1 GLU 6 HB2 0.05 -0.15 0.05 -0.04 2.09 2.00 2dyrR1 GLU 6 HB3 0.06 0.18 -0.13 -0.04 1.99 2.07 2dyrR1 GLU 6 HG2 -0.03 -0.04 -0.20 -0.04 2.34 2.02 2dyrR1 GLU 6 HG3 0.03 0.05 -0.24 -0.04 2.34 2.14 2dyrR1 THR 7 H 0.03 0.11 0.14 -0.55 8.28 8.00 2dyrR1 THR 7 HA 0.00 0.18 0.47 -0.75 4.39 4.29 2dyrR1 THR 7 HB 0.02 0.02 0.18 -0.04 4.32 4.50 2dyrR1 THR 7 HG23 0.02 0.05 0.09 -0.04 1.22 1.34 2dyrR1 ASP 8 H 0.00 0.20 0.21 -0.55 8.40 8.26 2dyrR1 ASP 8 HA -0.01 0.17 0.46 -0.75 4.63 4.50 2dyrR1 ASP 8 HB2 0.01 -0.03 0.17 -0.04 2.71 2.82 2dyrR1 ASP 8 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 2dyrR1 GLU 9 H 0.04 0.10 -0.07 -0.55 8.60 8.12 2dyrR1 GLU 9 HA 0.07 0.09 0.36 -0.75 4.29 4.06 2dyrR1 GLU 9 HB2 0.04 -0.03 0.05 -0.04 2.09 2.11 2dyrR1 GLU 9 HB3 0.04 0.07 -0.04 -0.04 1.99 2.02 2dyrR1 GLU 9 HG2 0.03 0.07 0.03 -0.04 2.34 2.43 2dyrR1 GLU 9 HG3 0.04 0.04 0.04 -0.04 2.34 2.42 2dyrR1 GLU 10 H 0.07 0.08 -0.36 -0.55 8.60 7.84 2dyrR1 GLU 10 HA 0.05 0.10 0.53 -0.75 4.29 4.21 2dyrR1 GLU 10 HB2 0.06 0.03 0.04 -0.04 2.09 2.18 2dyrR1 GLU 10 HB3 0.04 0.09 -0.04 -0.04 1.99 2.04 2dyrR1 GLU 10 HG2 0.03 0.07 0.02 -0.04 2.34 2.41 2dyrR1 GLU 10 HG3 0.03 -0.09 -0.00 -0.04 2.34 2.24 2dyrR1 PHE 11 H 0.21 0.38 -0.24 -0.55 8.34 8.14 2dyrR1 PHE 11 HA 0.06 0.10 0.50 -0.75 4.62 4.52 2dyrR1 PHE 11 HB2 -0.06 0.05 0.04 -0.04 3.15 3.14 2dyrR1 PHE 11 HB3 0.00 0.09 0.19 -0.04 3.06 3.29 2dyrR1 PHE 11 HD2 -0.02 -0.02 -0.09 -0.04 7.28 7.11 2dyrR1 PHE 11 HE2 -0.26 0.01 -0.07 -0.04 7.38 7.01 2dyrR1 PHE 11 HZ -0.32 0.07 -0.05 -0.04 7.32 6.98 2dyrR1 ASP 12 H 0.27 0.54 -0.00 -0.55 8.40 8.67 2dyrR1 ASP 12 HA 0.20 0.02 0.32 -0.75 4.63 4.41 2dyrR1 ASP 12 HB2 0.12 0.08 0.14 -0.04 2.71 3.02 2dyrR1 ASP 12 HB3 0.13 -0.07 -0.00 -0.04 2.70 2.72 2dyrR1 ALA 13 H 0.08 0.52 -0.22 -0.55 8.40 8.24 2dyrR1 ALA 13 HA 0.06 -0.00 0.38 -0.75 4.34 4.03 2dyrR1 ALA 13 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2dyrR1 ARG 14 H -0.02 0.42 -0.35 -0.55 8.46 7.96 2dyrR1 ARG 14 HA -0.13 0.00 0.41 -0.75 4.34 3.87 2dyrR1 ARG 14 HB2 -0.11 0.21 0.21 -0.04 1.90 2.16 2dyrR1 ARG 14 HB3 -0.34 0.13 0.13 -0.04 1.80 1.68 2dyrR1 ARG 14 HG2 -0.29 -0.05 0.08 -0.04 1.67 1.36 2dyrR1 ARG 14 HG3 -0.17 -0.02 0.03 -0.04 1.67 1.47 2dyrR1 ARG 14 HD2 -0.94 0.00 -0.14 -0.04 3.22 2.11 2dyrR1 ARG 14 HD3 -0.39 -0.02 -0.03 -0.04 3.22 2.73 2dyrR1 TRP 15 H 0.04 0.40 -0.25 -0.55 7.97 7.62 2dyrR1 TRP 15 HA -0.17 0.09 0.63 -0.75 4.62 4.41 2dyrR1 TRP 15 HB2 -0.19 0.05 0.10 -0.04 3.23 3.15 2dyrR1 TRP 15 HB3 0.04 -0.04 0.00 -0.04 3.23 3.19 2dyrR1 TRP 15 HD1 -1.54 0.13 -0.06 -0.04 7.22 5.71 2dyrR1 TRP 15 HE1 -0.53 -0.01 -0.05 -0.04 10.20 9.56 2dyrR1 TRP 15 HE3 -0.48 -0.04 0.03 -0.04 7.59 7.06 2dyrR1 TRP 15 HZ2 0.05 0.01 -0.07 -0.04 7.44 7.39 2dyrR1 TRP 15 HZ3 -0.77 -0.09 0.06 -0.04 7.13 6.29 2dyrR1 TRP 15 HH2 -0.31 0.01 0.03 -0.04 7.19 6.88 2dyrR1 VAL 16 H 0.16 0.52 -0.05 -0.55 8.24 8.31 2dyrR1 VAL 16 HA 0.25 0.04 0.44 -0.75 4.13 4.10 2dyrR1 VAL 16 HB 0.09 0.07 0.18 -0.04 2.12 2.42 2dyrR1 VAL 16 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.87 2dyrR1 VAL 16 HG23 0.12 0.05 -0.14 -0.04 0.95 0.94 2dyrR1 THR 17 H 0.04 0.62 -0.10 -0.55 8.28 8.30 2dyrR1 THR 17 HA 0.03 0.01 0.27 -0.75 4.39 3.94 2dyrR1 THR 17 HB -0.05 0.12 0.10 -0.04 4.32 4.45 2dyrR1 THR 17 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 2dyrR1 TYR 18 H -0.01 0.33 -0.34 -0.55 8.29 7.72 2dyrR1 TYR 18 HA -0.20 -0.01 0.39 -0.75 4.56 3.97 2dyrR1 TYR 18 HB2 -0.55 0.07 0.16 -0.04 3.06 2.69 2dyrR1 TYR 18 HB3 -0.51 0.09 0.18 -0.04 2.98 2.70 2dyrR1 TYR 18 HD2 -0.95 0.02 -0.11 -0.04 7.15 6.07 2dyrR1 TYR 18 HE2 -0.19 0.02 -0.00 -0.04 6.85 6.64 2dyrR1 PHE 19 H 0.21 0.46 -0.19 -0.55 8.34 8.26 2dyrR1 PHE 19 HA 0.06 0.05 0.47 -0.75 4.62 4.45 2dyrR1 PHE 19 HB2 0.16 0.06 -0.01 -0.04 3.15 3.32 2dyrR1 PHE 19 HB3 0.11 0.04 -0.33 -0.04 3.06 2.84 2dyrR1 PHE 19 HD2 0.24 0.07 -0.00 -0.04 7.28 7.55 2dyrR1 PHE 19 HE2 0.24 0.00 -0.00 -0.04 7.38 7.59 2dyrR1 PHE 19 HZ 0.15 -0.06 -0.32 -0.04 7.32 7.05 2dyrR1 ASN 20 H 0.11 0.33 -0.40 -0.55 8.53 8.02 2dyrR1 ASN 20 HA 0.08 0.13 0.60 -0.75 4.76 4.82 2dyrR1 ASN 20 HB2 0.06 0.08 0.06 -0.04 2.88 3.04 2dyrR1 ASN 20 HB3 0.04 -0.09 0.04 -0.04 2.79 2.74 2dyrR1 ASN 20 HD21 0.06 -0.08 -0.04 -0.04 7.03 6.93 2dyrR1 ASN 20 HD22 0.05 -0.05 -0.10 -0.04 7.74 7.61 2dyrR1 LYS 21 H -0.04 0.30 -0.36 -0.55 8.42 7.76 2dyrR1 LYS 21 HA -0.03 0.01 0.43 -0.75 4.32 3.97 2dyrR1 LYS 21 HB2 -0.12 0.06 0.10 -0.04 1.87 1.87 2dyrR1 LYS 21 HB3 -0.13 0.05 0.10 -0.04 1.79 1.77 2dyrR1 LYS 21 HG2 -0.05 -0.18 -0.29 -0.04 1.46 0.90 2dyrR1 LYS 21 HG3 -0.06 -0.01 -0.01 -0.04 1.46 1.34 2dyrR1 LYS 21 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.51 2dyrR1 LYS 21 HD3 -0.17 0.05 -0.03 -0.04 1.68 1.49 2dyrR1 LYS 21 HE2 -0.05 -0.02 -0.44 -0.04 2.99 2.44 2dyrR1 LYS 21 HE3 -0.05 -0.01 -0.10 -0.04 2.99 2.78 2dyrR1 PRO 22 HA 0.01 0.12 0.39 -0.51 4.44 4.45 2dyrR1 PRO 22 HB2 -0.00 -0.08 0.11 -0.04 2.28 2.27 2dyrR1 PRO 22 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dyrR1 PRO 22 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.07 2dyrR1 PRO 22 HG3 0.00 0.11 0.16 -0.04 2.03 2.25 2dyrR1 PRO 22 HD2 -0.02 -0.01 0.17 -0.04 3.68 3.78 2dyrR1 PRO 22 HD3 -0.01 0.17 0.30 -0.04 3.65 4.07 2dyrR1 ASP 23 H -0.01 0.05 -0.16 -0.55 8.40 7.73 2dyrR1 ASP 23 HA 0.00 0.25 0.62 -0.75 4.63 4.75 2dyrR1 ASP 23 HB2 -0.00 -0.02 0.14 -0.04 2.71 2.78 2dyrR1 ASP 23 HB3 -0.00 -0.00 0.03 -0.04 2.70 2.68 2dyrR1 ILE 24 H -0.01 0.54 -0.56 -0.55 8.25 7.66 2dyrR1 ILE 24 HA -0.04 -0.10 0.37 -0.75 4.18 3.65 2dyrR1 ILE 24 HB -0.07 0.11 0.07 -0.04 1.89 1.96 2dyrR1 ILE 24 HG12 0.04 0.07 -0.19 -0.04 1.49 1.37 2dyrR1 ILE 24 HG13 -0.13 -0.15 0.02 -0.04 1.21 0.90 2dyrR1 ILE 24 HG23 0.05 0.04 -0.01 -0.04 0.93 0.97 2dyrR1 ILE 24 HD13 -0.05 0.06 -0.13 -0.04 0.88 0.72 2dyrR1 ASP 25 H 0.05 -0.02 0.19 -0.55 8.40 8.07 2dyrR1 ASP 25 HA 0.06 0.38 0.93 -0.75 4.63 5.25 2dyrR1 ASP 25 HB2 0.08 -0.10 0.22 -0.04 2.71 2.87 2dyrR1 ASP 25 HB3 0.05 0.18 0.10 -0.04 2.70 2.99 2dyrR1 ALA 26 H 0.10 0.21 0.17 -0.55 8.40 8.33 2dyrR1 ALA 26 HA 0.09 0.16 0.37 -0.75 4.34 4.21 2dyrR1 ALA 26 HB3 0.09 0.04 0.11 -0.04 1.41 1.61 2dyrR1 TRP 27 H 0.30 0.10 -0.10 -0.55 7.97 7.74 2dyrR1 TRP 27 HA 0.05 0.10 0.42 -0.75 4.62 4.43 2dyrR1 TRP 27 HB2 0.03 0.03 0.11 -0.04 3.23 3.35 2dyrR1 TRP 27 HB3 0.03 -0.02 0.07 -0.04 3.23 3.27 2dyrR1 TRP 27 HD1 0.03 0.01 0.01 -0.04 7.22 7.23 2dyrR1 TRP 27 HE1 0.03 0.03 -0.01 -0.04 10.20 10.20 2dyrR1 TRP 27 HE3 0.05 -0.02 -0.33 -0.04 7.59 7.25 2dyrR1 TRP 27 HZ2 0.03 0.03 -0.03 -0.04 7.44 7.43 2dyrR1 TRP 27 HZ3 0.07 0.03 -0.07 -0.04 7.13 7.11 2dyrR1 TRP 27 HH2 0.04 0.03 -0.04 -0.04 7.19 7.19 2dyrR1 GLU 28 H 0.36 0.08 -0.23 -0.55 8.60 8.26 2dyrR1 GLU 28 HA 0.30 0.04 0.37 -0.75 4.29 4.25 2dyrR1 GLU 28 HB2 0.09 0.09 0.07 -0.04 2.09 2.30 2dyrR1 GLU 28 HB3 -0.02 0.08 0.03 -0.04 1.99 2.04 2dyrR1 GLU 28 HG2 0.39 0.04 0.01 -0.04 2.34 2.74 2dyrR1 GLU 28 HG3 0.37 -0.12 0.05 -0.04 2.34 2.59 2dyrR1 LEU 29 H 0.14 0.37 -0.38 -0.55 8.37 7.95 2dyrR1 LEU 29 HA 0.38 0.08 0.43 -0.75 4.35 4.48 2dyrR1 LEU 29 HB2 0.14 0.10 -0.03 -0.04 1.64 1.81 2dyrR1 LEU 29 HB3 0.10 0.10 0.14 -0.04 1.64 1.94 2dyrR1 LEU 29 HG 0.08 -0.06 -0.33 -0.04 1.64 1.30 2dyrR1 LEU 29 HD13 0.13 0.00 -0.02 -0.04 0.93 1.00 2dyrR1 LEU 29 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 2dyrR1 ARG 30 H 0.00 0.53 -0.03 -0.55 8.46 8.41 2dyrR1 ARG 30 HA -0.02 0.02 0.40 -0.75 4.34 3.98 2dyrR1 ARG 30 HB2 -0.24 0.07 0.15 -0.04 1.90 1.84 2dyrR1 ARG 30 HB3 -0.13 -0.03 0.03 -0.04 1.80 1.62 2dyrR1 ARG 30 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.58 2dyrR1 ARG 30 HG3 -0.01 0.24 0.10 -0.04 1.67 1.95 2dyrR1 ARG 30 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 2dyrR1 ARG 30 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 2dyrR1 LYS 31 H -0.33 0.67 -0.06 -0.55 8.42 8.14 2dyrR1 LYS 31 HA -0.33 0.01 0.35 -0.75 4.32 3.60 2dyrR1 LYS 31 HB2 -1.37 0.00 0.06 -0.04 1.87 0.52 2dyrR1 LYS 31 HB3 -0.22 0.04 0.09 -0.04 1.79 1.66 2dyrR1 LYS 31 HG2 -0.02 -0.02 -0.06 -0.04 1.46 1.31 2dyrR1 LYS 31 HG3 -0.05 0.01 -0.23 -0.04 1.46 1.14 2dyrR1 LYS 31 HD2 -0.31 -0.01 0.04 -0.04 1.69 1.37 2dyrR1 LYS 31 HD3 -0.27 -0.02 -0.02 -0.04 1.68 1.34 2dyrR1 LYS 31 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2dyrR1 LYS 31 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2dyrR1 GLY 32 H 0.20 0.53 -0.30 -0.55 8.43 8.30 2dyrR1 GLY 32 HA2 0.18 -0.01 0.43 -0.51 4.01 4.11 2dyrR1 GLY 32 HA3 0.32 0.11 0.31 -0.51 4.01 4.24 2dyrR1 MET 33 H 0.22 0.55 -0.05 -0.55 8.47 8.64 2dyrR1 MET 33 HA 0.03 0.02 0.47 -0.75 4.52 4.28 2dyrR1 MET 33 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 2dyrR1 MET 33 HB3 -0.04 -0.03 -0.02 -0.04 2.03 1.90 2dyrR1 MET 33 HG2 0.05 0.11 0.04 -0.04 2.63 2.79 2dyrR1 MET 33 HG3 -0.08 -0.02 -0.02 -0.04 2.56 2.39 2dyrR1 MET 33 HE3 -0.10 -0.01 -0.01 -0.04 2.10 1.95 2dyrR1 ASN 34 H -0.04 0.73 -0.06 -0.55 8.53 8.61 2dyrR1 ASN 34 HA -0.08 0.02 0.38 -0.75 4.76 4.32 2dyrR1 ASN 34 HB2 -0.11 0.08 0.09 -0.04 2.88 2.89 2dyrR1 ASN 34 HB3 -0.09 -0.04 0.01 -0.04 2.79 2.63 2dyrR1 ASN 34 HD21 -0.09 -0.08 -0.03 -0.04 7.03 6.79 2dyrR1 ASN 34 HD22 -0.14 -0.03 -0.12 -0.04 7.74 7.40 2dyrR1 THR 35 H -0.07 0.40 -0.39 -0.55 8.28 7.68 2dyrR1 THR 35 HA -0.14 0.04 0.49 -0.75 4.39 4.03 2dyrR1 THR 35 HB 0.11 0.09 0.19 -0.04 4.32 4.67 2dyrR1 THR 35 HG23 0.07 -0.03 -0.10 -0.04 1.22 1.13 2dyrR1 LEU 36 H -0.29 0.63 0.01 -0.55 8.37 8.18 2dyrR1 LEU 36 HA -0.56 -0.04 0.36 -0.75 4.35 3.36 2dyrR1 LEU 36 HB2 -0.86 0.14 0.17 -0.04 1.64 1.05 2dyrR1 LEU 36 HB3 -0.29 0.07 0.15 -0.04 1.64 1.52 2dyrR1 LEU 36 HG -0.25 0.01 -0.10 -0.04 1.64 1.26 2dyrR1 LEU 36 HD13 -1.07 -0.03 -0.00 -0.04 0.93 -0.22 2dyrR1 LEU 36 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 2dyrR1 VAL 37 H -0.19 0.46 -0.26 -0.55 8.24 7.71 2dyrR1 VAL 37 HA -0.10 0.11 0.47 -0.75 4.13 3.84 2dyrR1 VAL 37 HB -0.08 -0.02 0.15 -0.04 2.12 2.13 2dyrR1 VAL 37 HG13 -0.09 0.00 0.01 -0.04 0.97 0.85 2dyrR1 VAL 37 HG23 -0.10 0.04 -0.04 -0.04 0.95 0.80 2dyrR1 GLY 38 H -0.33 0.43 -0.60 -0.55 8.43 7.38 2dyrR1 GLY 38 HA2 -0.11 0.05 0.61 -0.51 4.01 4.05 2dyrR1 GLY 38 HA3 -0.22 -0.02 0.30 -0.51 4.01 3.57 2dyrR1 TYR 39 H -0.27 0.34 -0.13 -0.55 8.29 7.69 2dyrR1 TYR 39 HA -0.02 0.04 0.58 -0.75 4.56 4.41 2dyrR1 TYR 39 HB2 -0.06 0.12 0.00 -0.04 3.06 3.08 2dyrR1 TYR 39 HB3 -0.10 -0.11 -0.01 -0.04 2.98 2.72 2dyrR1 TYR 39 HD2 0.03 0.02 -0.00 -0.04 7.15 7.16 2dyrR1 TYR 39 HE2 0.11 -0.04 -0.06 -0.04 6.85 6.82 2dyrR1 ASP 40 H 0.09 0.08 0.07 -0.55 8.40 8.09 2dyrR1 ASP 40 HA 0.02 0.17 0.54 -0.75 4.63 4.61 2dyrR1 ASP 40 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 2dyrR1 ASP 40 HB3 -0.01 -0.06 0.23 -0.04 2.70 2.83 2dyrR1 LEU 41 H 0.02 0.70 -0.06 -0.55 8.37 8.48 2dyrR1 LEU 41 HA -0.02 0.00 0.33 -0.75 4.35 3.90 2dyrR1 LEU 41 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.51 2dyrR1 LEU 41 HB3 -0.09 0.16 -0.01 -0.04 1.64 1.66 2dyrR1 LEU 41 HG 0.03 -0.06 -0.46 -0.04 1.64 1.11 2dyrR1 LEU 41 HD13 0.07 0.01 -0.41 -0.04 0.93 0.56 2dyrR1 LEU 41 HD23 -0.39 -0.02 -0.14 -0.04 0.89 0.30 2dyrR1 VAL 42 H -0.01 0.14 0.08 -0.55 8.24 7.91 2dyrR1 VAL 42 HA 0.01 0.21 0.67 -0.75 4.13 4.27 2dyrR1 VAL 42 HB 0.02 -0.10 0.09 -0.04 2.12 2.09 2dyrR1 VAL 42 HG13 0.05 0.04 -0.06 -0.04 0.97 0.95 2dyrR1 VAL 42 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.75 2dyrR1 PRO 43 HA 0.05 -0.02 0.46 -0.51 4.44 4.42 2dyrR1 PRO 43 HB2 -0.01 -0.01 -0.06 -0.04 2.28 2.16 2dyrR1 PRO 43 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 2dyrR1 PRO 43 HG2 -0.07 0.04 -0.05 -0.04 2.03 1.91 2dyrR1 PRO 43 HG3 -0.04 0.10 -0.10 -0.04 2.03 1.95 2dyrR1 PRO 43 HD2 -0.01 0.06 0.11 -0.04 3.68 3.80 2dyrR1 PRO 43 HD3 -0.01 0.33 0.10 -0.04 3.65 4.03 2dyrR1 GLU 44 H 0.08 0.06 0.16 -0.55 8.60 8.35 2dyrR1 GLU 44 HA 0.08 0.19 0.45 -0.75 4.29 4.26 2dyrR1 GLU 44 HB2 0.09 -0.08 0.13 -0.04 2.09 2.19 2dyrR1 GLU 44 HB3 0.08 -0.09 0.04 -0.04 1.99 1.98 2dyrR1 GLU 44 HG2 0.08 0.09 0.11 -0.04 2.34 2.57 2dyrR1 GLU 44 HG3 0.10 -0.03 0.06 -0.04 2.34 2.43 2dyrR1 PRO 45 HA -0.01 0.11 0.32 -0.51 4.44 4.36 2dyrR1 PRO 45 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 2dyrR1 PRO 45 HB3 -0.08 0.11 0.05 -0.04 2.02 2.06 2dyrR1 PRO 45 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 2dyrR1 PRO 45 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 2dyrR1 PRO 45 HD2 0.08 0.05 0.19 -0.04 3.68 3.96 2dyrR1 PRO 45 HD3 0.13 0.18 0.25 -0.04 3.65 4.17 2dyrR1 LYS 46 H 0.04 0.10 -0.32 -0.55 8.42 7.69 2dyrR1 LYS 46 HA 0.03 0.11 0.34 -0.75 4.32 4.04 2dyrR1 LYS 46 HB2 0.05 0.06 0.02 -0.04 1.87 1.96 2dyrR1 LYS 46 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 2dyrR1 LYS 46 HG2 0.07 -0.09 -0.04 -0.04 1.46 1.36 2dyrR1 LYS 46 HG3 0.09 0.08 -0.27 -0.04 1.46 1.32 2dyrR1 LYS 46 HD2 0.08 -0.02 -0.14 -0.04 1.69 1.58 2dyrR1 LYS 46 HD3 0.06 0.05 -0.07 -0.04 1.68 1.68 2dyrR1 LYS 46 HE2 0.05 0.03 -0.01 -0.04 2.99 3.02 2dyrR1 LYS 46 HE3 0.07 -0.04 -0.01 -0.04 2.99 2.97 2dyrR1 ILE 47 H 0.07 0.28 -0.31 -0.55 8.25 7.73 2dyrR1 ILE 47 HA 0.17 0.10 0.48 -0.75 4.18 4.17 2dyrR1 ILE 47 HB 0.07 0.08 0.02 -0.04 1.89 2.03 2dyrR1 ILE 47 HG12 0.21 0.08 -0.05 -0.04 1.49 1.70 2dyrR1 ILE 47 HG13 0.13 -0.13 -0.01 -0.04 1.21 1.16 2dyrR1 ILE 47 HG23 0.23 0.02 -0.16 -0.04 0.93 0.98 2dyrR1 ILE 47 HD13 0.13 -0.04 0.02 -0.04 0.88 0.96 2dyrR1 ILE 48 H 0.00 0.39 -0.19 -0.55 8.25 7.91 2dyrR1 ILE 48 HA -0.12 0.04 0.25 -0.75 4.18 3.60 2dyrR1 ILE 48 HB -0.03 0.08 0.03 -0.04 1.89 1.93 2dyrR1 ILE 48 HG12 -0.00 0.18 -0.26 -0.04 1.49 1.37 2dyrR1 ILE 48 HG13 -0.01 0.02 -0.13 -0.04 1.21 1.05 2dyrR1 ILE 48 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 2dyrR1 ILE 48 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.62 2dyrR1 ASP 49 H -0.01 0.56 -0.27 -0.55 8.40 8.13 2dyrR1 ASP 49 HA -0.03 -0.00 0.35 -0.75 4.63 4.20 2dyrR1 ASP 49 HB2 -0.01 0.06 0.08 -0.04 2.71 2.81 2dyrR1 ASP 49 HB3 0.02 0.16 0.17 -0.04 2.70 3.01 2dyrR1 ALA 50 H 0.04 0.43 -0.16 -0.55 8.40 8.17 2dyrR1 ALA 50 HA 0.06 0.01 0.31 -0.75 4.34 3.97 2dyrR1 ALA 50 HB3 0.17 0.03 0.09 -0.04 1.41 1.67 2dyrR1 ALA 51 H -0.17 0.43 -0.31 -0.55 8.40 7.81 2dyrR1 ALA 51 HA -0.34 0.07 0.47 -0.75 4.34 3.79 2dyrR1 ALA 51 HB3 -0.82 0.01 0.04 -0.04 1.41 0.60 2dyrR1 LEU 52 H -0.11 0.65 -0.08 -0.55 8.37 8.29 2dyrR1 LEU 52 HA -0.08 -0.02 0.46 -0.75 4.35 3.96 2dyrR1 LEU 52 HB2 -0.04 0.17 0.18 -0.04 1.64 1.90 2dyrR1 LEU 52 HB3 -0.04 -0.07 -0.00 -0.04 1.64 1.48 2dyrR1 LEU 52 HG -0.09 0.29 0.07 -0.04 1.64 1.87 2dyrR1 LEU 52 HD13 -0.05 -0.04 -0.12 -0.04 0.93 0.68 2dyrR1 LEU 52 HD23 -0.09 -0.03 0.01 -0.04 0.89 0.73 2dyrR1 ARG 53 H -0.02 0.51 -0.18 -0.55 8.46 8.23 2dyrR1 ARG 53 HA 0.01 0.00 0.46 -0.75 4.34 4.06 2dyrR1 ARG 53 HB2 0.03 0.19 0.10 -0.04 1.90 2.18 2dyrR1 ARG 53 HB3 0.03 -0.02 0.00 -0.04 1.80 1.77 2dyrR1 ARG 53 HG2 0.01 -0.05 0.00 -0.04 1.67 1.59 2dyrR1 ARG 53 HG3 0.00 0.13 0.02 -0.04 1.67 1.78 2dyrR1 ARG 53 HD2 0.02 -0.00 -0.13 -0.04 3.22 3.07 2dyrR1 ARG 53 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.16 2dyrR1 ALA 54 H 0.02 0.38 -0.25 -0.55 8.40 8.00 2dyrR1 ALA 54 HA 0.06 0.09 0.47 -0.75 4.34 4.20 2dyrR1 ALA 54 HB3 0.12 0.11 0.16 -0.04 1.41 1.76 2dyrR1 CYS 55 H -0.01 0.38 -0.35 -0.55 8.50 7.96 2dyrR1 CYS 55 HA 0.02 -0.04 0.31 -0.75 4.58 4.12 2dyrR1 CYS 55 HB2 -0.03 0.30 0.17 -0.04 2.97 3.38 2dyrR1 CYS 55 HB3 -0.02 0.12 0.06 -0.04 2.97 3.08 2dyrR1 ARG 56 H 0.02 0.39 -0.27 -0.55 8.46 8.04 2dyrR1 ARG 56 HA 0.04 -0.03 0.40 -0.75 4.34 4.00 2dyrR1 ARG 56 HB2 0.03 -0.01 0.11 -0.04 1.90 2.00 2dyrR1 ARG 56 HB3 0.02 0.22 0.22 -0.04 1.80 2.22 2dyrR1 ARG 56 HG2 0.03 -0.03 -0.00 -0.04 1.67 1.62 2dyrR1 ARG 56 HG3 0.03 0.01 -0.21 -0.04 1.67 1.46 2dyrR1 ARG 56 HD2 0.05 0.03 0.03 -0.04 3.22 3.29 2dyrR1 ARG 56 HD3 0.03 0.01 0.01 -0.04 3.22 3.22 2dyrR1 ARG 57 H 0.03 0.60 -0.06 -0.55 8.46 8.47 2dyrR1 ARG 57 HA 0.03 -0.02 0.41 -0.75 4.34 4.00 2dyrR1 ARG 57 HB2 0.03 0.14 0.17 -0.04 1.90 2.20 2dyrR1 ARG 57 HB3 0.03 -0.00 0.13 -0.04 1.80 1.91 2dyrR1 ARG 57 HG2 0.02 -0.11 0.07 -0.04 1.67 1.61 2dyrR1 ARG 57 HG3 0.03 0.16 0.08 -0.04 1.67 1.90 2dyrR1 ARG 57 HD2 0.02 -0.01 0.10 -0.04 3.22 3.29 2dyrR1 ARG 57 HD3 0.02 -0.11 0.03 -0.04 3.22 3.12 2dyrR1 LEU 58 H 0.04 0.32 -0.55 -0.55 8.37 7.62 2dyrR1 LEU 58 HA 0.04 0.10 0.70 -0.75 4.35 4.43 2dyrR1 LEU 58 HB2 0.04 0.03 0.07 -0.04 1.64 1.75 2dyrR1 LEU 58 HB3 0.04 -0.17 0.10 -0.04 1.64 1.58 2dyrR1 LEU 58 HG 0.05 0.16 -0.11 -0.04 1.64 1.69 2dyrR1 LEU 58 HD13 0.07 -0.04 -0.28 -0.04 0.93 0.64 2dyrR1 LEU 58 HD23 0.05 0.02 -0.00 -0.04 0.89 0.92 2dyrR1 ASN 59 H 0.04 0.52 -0.38 -0.55 8.53 8.16 2dyrR1 ASN 59 HA 0.05 0.04 0.33 -0.75 4.76 4.43 2dyrR1 ASN 59 HB2 0.03 0.08 0.02 -0.04 2.88 2.97 2dyrR1 ASN 59 HB3 0.04 -0.10 0.21 -0.04 2.79 2.89 2dyrR1 ASN 59 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 2dyrR1 ASN 59 HD22 0.03 -0.04 -0.11 -0.04 7.74 7.57 2dyrR1 ASP 60 H 0.05 0.73 -0.14 -0.55 8.40 8.49 2dyrR1 ASP 60 HA 0.06 0.12 0.90 -0.75 4.63 4.97 2dyrR1 ASP 60 HB2 0.04 0.17 -0.11 -0.04 2.71 2.77 2dyrR1 ASP 60 HB3 0.02 0.00 0.15 -0.04 2.70 2.83 2dyrR1 PHE 61 H 0.19 0.26 0.06 -0.55 8.34 8.29 2dyrR1 PHE 61 HA 0.00 0.17 0.48 -0.75 4.62 4.52 2dyrR1 PHE 61 HB2 0.00 0.11 0.04 -0.04 3.15 3.26 2dyrR1 PHE 61 HB3 0.00 -0.02 0.10 -0.04 3.06 3.10 2dyrR1 PHE 61 HD2 0.00 0.02 -0.13 -0.04 7.28 7.13 2dyrR1 PHE 61 HE2 0.00 0.02 0.06 -0.04 7.38 7.42 2dyrR1 PHE 61 HZ 0.00 -0.03 0.08 -0.04 7.32 7.33 2dyrR1 ALA 62 H 0.14 0.14 0.01 -0.55 8.40 8.15 2dyrR1 ALA 62 HA -0.02 0.10 0.40 -0.75 4.34 4.07 2dyrR1 ALA 62 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 2dyrR1 SER 63 H -0.03 0.13 -0.36 -0.55 8.46 7.65 2dyrR1 SER 63 HA -0.06 0.04 0.34 -0.75 4.49 4.06 2dyrR1 SER 63 HB2 -0.03 0.12 -0.01 -0.04 3.95 3.99 2dyrR1 SER 63 HB3 -0.04 0.03 -0.07 -0.04 3.93 3.81 2dyrR1 ALA 64 H -0.18 0.32 -0.35 -0.55 8.40 7.65 2dyrR1 ALA 64 HA -0.14 0.04 0.45 -0.75 4.34 3.93 2dyrR1 ALA 64 HB3 -0.26 0.06 0.11 -0.04 1.41 1.28 2dyrR1 VAL 65 H -0.40 0.42 -0.14 -0.55 8.24 7.56 2dyrR1 VAL 65 HA -0.18 0.06 0.42 -0.75 4.13 3.68 2dyrR1 VAL 65 HB -0.18 0.09 0.12 -0.04 2.12 2.11 2dyrR1 VAL 65 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.76 2dyrR1 VAL 65 HG23 -0.51 0.08 0.01 -0.04 0.95 0.49 2dyrR1 ARG 66 H -0.12 0.49 -0.10 -0.55 8.46 8.18 2dyrR1 ARG 66 HA -0.06 0.01 0.34 -0.75 4.34 3.87 2dyrR1 ARG 66 HB2 -0.06 0.04 0.09 -0.04 1.90 1.93 2dyrR1 ARG 66 HB3 -0.07 0.10 0.08 -0.04 1.80 1.87 2dyrR1 ARG 66 HG2 -0.04 -0.00 -0.04 -0.04 1.67 1.54 2dyrR1 ARG 66 HG3 -0.05 -0.03 -0.10 -0.04 1.67 1.44 2dyrR1 ARG 66 HD2 -0.05 -0.04 0.04 -0.04 3.22 3.13 2dyrR1 ARG 66 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16 2dyrR1 ILE 67 H -0.10 0.55 -0.32 -0.55 8.25 7.84 2dyrR1 ILE 67 HA -0.08 0.01 0.41 -0.75 4.18 3.77 2dyrR1 ILE 67 HB -0.10 0.19 0.12 -0.04 1.89 2.05 2dyrR1 ILE 67 HG12 -0.10 -0.07 -0.01 -0.04 1.49 1.27 2dyrR1 ILE 67 HG13 -0.09 0.22 0.05 -0.04 1.21 1.35 2dyrR1 ILE 67 HG23 -0.11 -0.02 -0.16 -0.04 0.93 0.60 2dyrR1 ILE 67 HD13 -0.15 -0.03 -0.14 -0.04 0.88 0.53 2dyrR1 LEU 68 H -0.06 0.42 -0.24 -0.55 8.37 7.95 2dyrR1 LEU 68 HA 0.05 0.03 0.50 -0.75 4.35 4.18 2dyrR1 LEU 68 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 2dyrR1 LEU 68 HB3 0.19 -0.11 0.07 -0.04 1.64 1.75 2dyrR1 LEU 68 HG -0.04 0.20 0.04 -0.04 1.64 1.80 2dyrR1 LEU 68 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 2dyrR1 LEU 68 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2dyrR1 GLU 69 H -0.06 0.46 -0.19 -0.55 8.60 8.27 2dyrR1 GLU 69 HA -0.16 -0.03 0.40 -0.75 4.29 3.75 2dyrR1 GLU 69 HB2 -0.07 0.17 0.20 -0.04 2.09 2.36 2dyrR1 GLU 69 HB3 -0.08 -0.02 0.00 -0.04 1.99 1.85 2dyrR1 GLU 69 HG2 -0.08 -0.05 -0.00 -0.04 2.34 2.16 2dyrR1 GLU 69 HG3 -0.06 0.06 0.01 -0.04 2.34 2.31 2dyrR1 VAL 70 H -0.06 0.55 -0.11 -0.55 8.24 8.06 2dyrR1 VAL 70 HA -0.06 0.02 0.39 -0.75 4.13 3.73 2dyrR1 VAL 70 HB -0.06 0.05 0.10 -0.04 2.12 2.17 2dyrR1 VAL 70 HG13 -0.06 0.06 -0.08 -0.04 0.97 0.85 2dyrR1 VAL 70 HG23 -0.06 -0.01 0.04 -0.04 0.95 0.89 2dyrR1 VAL 71 H -0.03 0.40 -0.34 -0.55 8.24 7.72 2dyrR1 VAL 71 HA -0.00 0.07 0.50 -0.75 4.13 3.94 2dyrR1 VAL 71 HB 0.09 0.10 0.14 -0.04 2.12 2.41 2dyrR1 VAL 71 HG13 0.10 -0.03 -0.10 -0.04 0.97 0.90 2dyrR1 VAL 71 HG23 -0.01 0.05 0.02 -0.04 0.95 0.97 2dyrR1 LYS 72 H -0.14 0.41 -0.15 -0.55 8.42 7.99 2dyrR1 LYS 72 HA -0.05 -0.05 0.42 -0.75 4.32 3.89 2dyrR1 LYS 72 HB2 -1.11 -0.03 0.12 -0.04 1.87 0.81 2dyrR1 LYS 72 HB3 -0.37 0.14 0.16 -0.04 1.79 1.67 2dyrR1 LYS 72 HG2 -0.19 0.06 -0.10 -0.04 1.46 1.18 2dyrR1 LYS 72 HG3 -0.23 -0.09 0.06 -0.04 1.46 1.16 2dyrR1 LYS 72 HD2 -0.93 -0.07 -0.00 -0.04 1.69 0.65 2dyrR1 LYS 72 HD3 -0.40 0.03 -0.01 -0.04 1.68 1.26 2dyrR1 LYS 72 HE2 -0.11 0.05 -0.03 -0.04 2.99 2.86 2dyrR1 LYS 72 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 2dyrR1 ASP 73 H -0.10 0.46 -0.15 -0.55 8.40 8.07 2dyrR1 ASP 73 HA -0.06 0.00 0.33 -0.75 4.63 4.16 2dyrR1 ASP 73 HB2 -0.07 0.02 0.11 -0.04 2.71 2.73 2dyrR1 ASP 73 HB3 -0.05 0.12 0.16 -0.04 2.70 2.88 2dyrR1 LYS 74 H -0.03 0.55 -0.15 -0.55 8.42 8.24 2dyrR1 LYS 74 HA -0.01 0.04 0.40 -0.75 4.32 4.00 2dyrR1 LYS 74 HB2 -0.01 0.05 0.18 -0.04 1.87 2.05 2dyrR1 LYS 74 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 2dyrR1 LYS 74 HG2 -0.04 0.04 0.13 -0.04 1.46 1.55 2dyrR1 LYS 74 HG3 -0.03 -0.05 0.11 -0.04 1.46 1.44 2dyrR1 LYS 74 HD2 -0.02 -0.09 0.09 -0.04 1.69 1.63 2dyrR1 LYS 74 HD3 -0.04 0.05 0.13 -0.04 1.68 1.78 2dyrR1 LYS 74 HE2 -0.03 -0.01 0.16 -0.04 2.99 3.08 2dyrR1 LYS 74 HE3 -0.01 -0.11 0.10 -0.04 2.99 2.94 2dyrR1 ALA 75 H 0.01 0.37 -0.55 -0.55 8.40 7.69 2dyrR1 ALA 75 HA 0.07 0.04 0.57 -0.75 4.34 4.27 2dyrR1 ALA 75 HB3 0.08 0.03 0.09 -0.04 1.41 1.56 2dyrR1 GLY 76 H 0.00 0.47 -0.26 -0.55 8.43 8.10 2dyrR1 GLY 76 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 2dyrR1 GLY 76 HA3 -0.02 0.04 0.42 -0.51 4.01 3.95 2dyrR1 PRO 77 HA -0.08 0.07 0.42 -0.51 4.44 4.35 2dyrR1 PRO 77 HB2 -0.20 -0.02 0.04 -0.04 2.28 2.06 2dyrR1 PRO 77 HB3 -0.13 0.01 0.12 -0.04 2.02 1.98 2dyrR1 PRO 77 HG2 -0.80 0.03 -0.00 -0.04 2.03 1.21 2dyrR1 PRO 77 HG3 -0.28 0.01 0.07 -0.04 2.03 1.79 2dyrR1 PRO 77 HD2 -0.10 0.35 0.32 -0.04 3.68 4.22 2dyrR1 PRO 77 HD3 -0.09 0.08 0.23 -0.04 3.65 3.82 2dyrR1 HIS 78 H -0.08 0.56 -0.22 -0.55 8.41 8.13 2dyrR1 HIS 78 HA 0.00 0.05 0.67 -0.75 4.63 4.60 2dyrR1 HIS 78 HB2 0.00 0.15 0.25 -0.04 3.26 3.62 2dyrR1 HIS 78 HB3 -0.00 -0.13 0.14 -0.04 3.20 3.16 2dyrR1 HIS 78 HD2 -0.01 0.21 0.11 -0.04 6.97 7.23 2dyrR1 HIS 78 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68 2dyrR1 LYS 79 H 0.04 0.43 0.12 -0.55 8.42 8.45 2dyrR1 LYS 79 HA 0.06 0.10 0.28 -0.75 4.32 4.01 2dyrR1 LYS 79 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 2dyrR1 LYS 79 HB3 0.04 -0.03 0.11 -0.04 1.79 1.88 2dyrR1 LYS 79 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 2dyrR1 LYS 79 HG3 0.00 0.14 -0.02 -0.04 1.46 1.54 2dyrR1 LYS 79 HD2 0.00 -0.01 0.06 -0.04 1.69 1.71 2dyrR1 LYS 79 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 2dyrR1 LYS 79 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2dyrR1 LYS 79 HE3 -0.02 0.06 0.05 -0.04 2.99 3.04 2dyrR1 GLU 80 H 0.08 0.07 -0.55 -0.55 8.60 7.66 2dyrR1 GLU 80 HA 0.06 0.18 0.68 -0.75 4.29 4.46 2dyrR1 GLU 80 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 2dyrR1 GLU 80 HB3 0.03 0.01 0.02 -0.04 1.99 2.01 2dyrR1 GLU 80 HG2 0.02 0.05 -0.13 -0.04 2.34 2.24 2dyrR1 GLU 80 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 2dyrR1 ILE 81 H 0.09 0.48 -0.07 -0.55 8.25 8.20 2dyrR1 ILE 81 HA 0.07 0.11 0.70 -0.75 4.18 4.31 2dyrR1 ILE 81 HB 0.09 0.14 0.16 -0.04 1.89 2.23 2dyrR1 ILE 81 HG12 -0.04 -0.03 0.00 -0.04 1.49 1.38 2dyrR1 ILE 81 HG13 -0.00 -0.08 -0.01 -0.04 1.21 1.08 2dyrR1 ILE 81 HG23 0.09 -0.00 -0.10 -0.04 0.93 0.87 2dyrR1 ILE 81 HD13 -0.04 0.02 0.05 -0.04 0.88 0.86 2dyrR1 TYR 82 H 0.21 0.22 -0.03 -0.55 8.29 8.14 2dyrR1 TYR 82 HA 0.04 0.05 0.34 -0.75 4.56 4.23 2dyrR1 TYR 82 HB2 0.02 0.06 0.10 -0.04 3.06 3.20 2dyrR1 TYR 82 HB3 0.02 0.10 0.10 -0.04 2.98 3.16 2dyrR1 TYR 82 HD2 0.00 0.04 -0.06 -0.04 7.15 7.09 2dyrR1 TYR 82 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 2dyrR1 PRO 83 HA -0.15 0.03 0.32 -0.51 4.44 4.13 2dyrR1 PRO 83 HB2 0.05 0.07 -0.08 -0.04 2.28 2.28 2dyrR1 PRO 83 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2dyrR1 PRO 83 HG2 0.07 0.11 0.11 -0.04 2.03 2.28 2dyrR1 PRO 83 HG3 0.10 0.00 0.08 -0.04 2.03 2.18 2dyrR1 PRO 83 HD2 0.11 0.13 -0.75 -0.04 3.68 3.13 2dyrR1 PRO 83 HD3 0.18 0.09 -0.03 -0.04 3.65 3.85 2dyrR1 TYR 84 H 0.14 0.33 -0.42 -0.55 8.29 7.78 2dyrR1 TYR 84 HA -0.05 0.05 0.60 -0.75 4.56 4.41 2dyrR1 TYR 84 HB2 -0.02 0.01 0.13 -0.04 3.06 3.14 2dyrR1 TYR 84 HB3 -0.01 0.19 0.20 -0.04 2.98 3.31 2dyrR1 TYR 84 HD2 -0.02 0.04 -0.03 -0.04 7.15 7.10 2dyrR1 TYR 84 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.78 2dyrR1 VAL 85 H 0.07 0.60 0.00 -0.55 8.24 8.35 2dyrR1 VAL 85 HA -0.25 0.00 0.57 -0.75 4.13 3.70 2dyrR1 VAL 85 HB 0.01 0.07 0.13 -0.04 2.12 2.29 2dyrR1 VAL 85 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 2dyrR1 VAL 85 HG23 0.17 0.04 0.02 -0.04 0.95 1.13 2dyrR1 ILE 86 H -0.35 0.74 -0.03 -0.55 8.25 8.07 2dyrR1 ILE 86 HA -0.22 -0.00 0.30 -0.75 4.18 3.51 2dyrR1 ILE 86 HB -0.48 0.10 0.08 -0.04 1.89 1.55 2dyrR1 ILE 86 HG12 -1.26 0.07 0.02 -0.04 1.49 0.29 2dyrR1 ILE 86 HG13 -0.91 -0.06 -0.02 -0.04 1.21 0.18 2dyrR1 ILE 86 HG23 -0.17 -0.01 -0.15 -0.04 0.93 0.56 2dyrR1 ILE 86 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.70 2dyrR1 GLN 87 H -0.20 0.27 -0.61 -0.55 8.47 7.39 2dyrR1 GLN 87 HA -0.11 -0.00 0.43 -0.75 4.36 3.92 2dyrR1 GLN 87 HB2 -0.09 -0.04 0.15 -0.04 2.15 2.14 2dyrR1 GLN 87 HB3 -0.19 0.15 0.33 -0.04 2.02 2.27 2dyrR1 GLN 87 HG2 -0.27 0.02 -0.10 -0.04 2.40 2.01 2dyrR1 GLN 87 HG3 -0.12 -0.07 -0.23 -0.04 2.39 1.93 2dyrR1 GLN 87 HE21 0.05 -0.03 0.01 -0.04 6.97 6.96 2dyrR1 GLN 87 HE22 -0.08 -0.00 0.01 -0.04 7.69 7.58 2dyrR1 GLU 88 H -0.36 0.60 0.03 -0.55 8.60 8.32 2dyrR1 GLU 88 HA -0.18 0.02 0.45 -0.75 4.29 3.83 2dyrR1 GLU 88 HB2 -0.28 0.09 0.15 -0.04 2.09 2.01 2dyrR1 GLU 88 HB3 -0.18 -0.10 0.09 -0.04 1.99 1.76 2dyrR1 GLU 88 HG2 -0.98 0.27 0.16 -0.04 2.34 1.75 2dyrR1 GLU 88 HG3 -0.66 -0.09 0.06 -0.04 2.34 1.60 2dyrR1 LEU 89 H -0.15 0.38 -0.45 -0.55 8.37 7.61 2dyrR1 LEU 89 HA -0.07 0.11 0.87 -0.75 4.35 4.51 2dyrR1 LEU 89 HB2 -0.09 0.05 -0.00 -0.04 1.64 1.56 2dyrR1 LEU 89 HB3 -0.06 -0.09 0.08 -0.04 1.64 1.53 2dyrR1 LEU 89 HG -0.10 0.19 -0.07 -0.04 1.64 1.62 2dyrR1 LEU 89 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.67 2dyrR1 LEU 89 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 2dyrR1 ARG 90 H -0.09 0.46 -0.26 -0.55 8.46 8.02 2dyrR1 ARG 90 HA -0.05 -0.02 0.36 -0.75 4.34 3.88 2dyrR1 ARG 90 HB2 -0.07 0.29 0.28 -0.04 1.90 2.36 2dyrR1 ARG 90 HB3 -0.04 -0.02 0.08 -0.04 1.80 1.78 2dyrR1 ARG 90 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.61 2dyrR1 ARG 90 HG3 -0.03 -0.07 0.03 -0.04 1.67 1.56 2dyrR1 ARG 90 HD2 -0.07 0.25 0.07 -0.04 3.22 3.43 2dyrR1 ARG 90 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.09 2dyrR1 PRO 91 HA -0.02 0.06 0.39 -0.51 4.44 4.36 2dyrR1 PRO 91 HB2 -0.02 0.01 0.03 -0.04 2.28 2.25 2dyrR1 PRO 91 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 2dyrR1 PRO 91 HG2 -0.03 0.08 0.04 -0.04 2.03 2.07 2dyrR1 PRO 91 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 2dyrR1 PRO 91 HD2 -0.05 0.16 -0.33 -0.04 3.68 3.42 2dyrR1 PRO 91 HD3 -0.05 0.19 0.05 -0.04 3.65 3.79 2dyrR1 THR 92 H -0.03 0.23 -0.22 -0.55 8.28 7.71 2dyrR1 THR 92 HA -0.01 0.03 0.46 -0.75 4.39 4.12 2dyrR1 THR 92 HB -0.03 0.14 0.13 -0.04 4.32 4.53 2dyrR1 THR 92 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.09 2dyrR1 LEU 93 H -0.02 0.67 -0.05 -0.55 8.37 8.42 2dyrR1 LEU 93 HA 0.01 -0.04 0.38 -0.75 4.35 3.94 2dyrR1 LEU 93 HB2 -0.01 0.06 0.11 -0.04 1.64 1.75 2dyrR1 LEU 93 HB3 0.01 0.17 0.07 -0.04 1.64 1.84 2dyrR1 LEU 93 HG -0.04 0.41 -0.20 -0.04 1.64 1.78 2dyrR1 LEU 93 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.73 2dyrR1 LEU 93 HD23 -0.03 -0.04 -0.11 -0.04 0.89 0.68 2dyrR1 ASN 94 H -0.00 0.54 -0.24 -0.55 8.53 8.28 2dyrR1 ASN 94 HA 0.01 0.01 0.36 -0.75 4.76 4.38 2dyrR1 ASN 94 HB2 -0.00 0.15 0.20 -0.04 2.88 3.19 2dyrR1 ASN 94 HB3 -0.00 -0.05 -0.02 -0.04 2.79 2.67 2dyrR1 ASN 94 HD21 -0.01 -0.09 -0.09 -0.04 7.03 6.80 2dyrR1 ASN 94 HD22 -0.01 -0.06 -0.10 -0.04 7.74 7.53 2dyrR1 GLU 95 H 0.00 0.60 0.02 -0.55 8.60 8.67 2dyrR1 GLU 95 HA 0.01 -0.00 0.43 -0.75 4.29 3.97 2dyrR1 GLU 95 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 2dyrR1 GLU 95 HB3 0.01 0.02 0.23 -0.04 1.99 2.21 2dyrR1 GLU 95 HG2 0.01 0.03 -0.18 -0.04 2.34 2.16 2dyrR1 GLU 95 HG3 0.01 -0.03 0.02 -0.04 2.34 2.29 2dyrR1 LEU 96 H 0.02 0.60 -0.08 -0.55 8.37 8.36 2dyrR1 LEU 96 HA 0.03 0.09 0.47 -0.75 4.35 4.19 2dyrR1 LEU 96 HB2 0.04 -0.02 -0.01 -0.04 1.64 1.62 2dyrR1 LEU 96 HB3 0.05 -0.04 0.06 -0.04 1.64 1.67 2dyrR1 LEU 96 HG 0.01 0.15 0.09 -0.04 1.64 1.85 2dyrR1 LEU 96 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 2dyrR1 LEU 96 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 2dyrR1 GLY 97 H 0.04 0.29 -0.50 -0.55 8.43 7.71 2dyrR1 GLY 97 HA2 0.04 0.03 0.27 -0.51 4.01 3.84 2dyrR1 GLY 97 HA3 0.04 0.02 0.51 -0.51 4.01 4.07 2dyrR1 ILE 98 H 0.08 0.44 0.01 -0.55 8.25 8.23 2dyrR1 ILE 98 HA 0.48 0.07 0.53 -0.75 4.18 4.50 2dyrR1 ILE 98 HB 0.03 -0.08 0.12 -0.04 1.89 1.93 2dyrR1 ILE 98 HG12 0.06 0.02 -0.13 -0.04 1.49 1.40 2dyrR1 ILE 98 HG13 0.07 -0.01 -0.19 -0.04 1.21 1.04 2dyrR1 ILE 98 HG23 -0.09 -0.02 -0.30 -0.04 0.93 0.49 2dyrR1 ILE 98 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 2dyrR1 SER 99 H 0.49 0.18 0.12 -0.55 8.46 8.70 2dyrR1 SER 99 HA 0.09 0.08 0.66 -0.75 4.49 4.57 2dyrR1 SER 99 HB2 0.25 -0.01 0.05 -0.04 3.95 4.20 2dyrR1 SER 99 HB3 0.11 -0.01 -0.07 -0.04 3.93 3.91 2dyrR1 THR 100 H 0.06 0.10 0.12 -0.55 8.28 8.00 2dyrR1 THR 100 HA 0.04 0.20 0.45 -0.75 4.39 4.33 2dyrR1 THR 100 HB 0.13 0.03 0.11 -0.04 4.32 4.55 2dyrR1 THR 100 HG23 0.01 0.05 0.03 -0.04 1.22 1.26 2dyrR1 PRO 101 HA 0.02 0.12 0.31 -0.51 4.44 4.39 2dyrR1 PRO 101 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 2dyrR1 PRO 101 HB3 -0.02 0.11 -0.07 -0.04 2.02 2.00 2dyrR1 PRO 101 HG2 -0.03 0.07 -0.08 -0.04 2.03 1.96 2dyrR1 PRO 101 HG3 -0.02 0.16 0.06 -0.04 2.03 2.19 2dyrR1 PRO 101 HD2 0.17 0.07 0.14 -0.04 3.68 4.02 2dyrR1 PRO 101 HD3 0.06 0.21 0.21 -0.04 3.65 4.09 2dyrR1 GLU 102 H 0.07 0.14 -0.30 -0.55 8.60 7.97 2dyrR1 GLU 102 HA 0.03 0.05 0.40 -0.75 4.29 4.01 2dyrR1 GLU 102 HB2 0.07 -0.07 0.05 -0.04 2.09 2.10 2dyrR1 GLU 102 HB3 0.05 0.09 -0.04 -0.04 1.99 2.04 2dyrR1 GLU 102 HG2 0.10 0.06 -0.01 -0.04 2.34 2.45 2dyrR1 GLU 102 HG3 0.06 0.03 -0.01 -0.04 2.34 2.38 2dyrR1 GLU 103 H 0.05 0.06 -0.19 -0.55 8.60 7.97 2dyrR1 GLU 103 HA 0.03 0.07 0.31 -0.75 4.29 3.95 2dyrR1 GLU 103 HB2 0.06 0.10 0.03 -0.04 2.09 2.23 2dyrR1 GLU 103 HB3 0.04 0.05 0.09 -0.04 1.99 2.12 2dyrR1 GLU 103 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 2dyrR1 GLU 103 HG3 0.04 -0.14 0.06 -0.04 2.34 2.26 2dyrR1 LEU 104 H 0.05 0.13 -0.82 -0.55 8.37 7.19 2dyrR1 LEU 104 HA 0.04 0.17 0.68 -0.75 4.35 4.48 2dyrR1 LEU 104 HB2 0.06 -0.01 -0.01 -0.04 1.64 1.63 2dyrR1 LEU 104 HB3 0.07 -0.01 0.05 -0.04 1.64 1.70 2dyrR1 LEU 104 HG 0.10 0.14 -0.32 -0.04 1.64 1.52 2dyrR1 LEU 104 HD13 0.21 -0.02 -0.14 -0.04 0.93 0.94 2dyrR1 LEU 104 HD23 0.10 0.02 -0.15 -0.04 0.89 0.81 2dyrR1 GLY 105 H 0.03 0.47 -0.12 -0.55 8.43 8.25 2dyrR1 GLY 105 HA2 0.01 -0.01 0.37 -0.51 4.01 3.88 2dyrR1 GLY 105 HA3 0.01 0.09 0.50 -0.51 4.01 4.11 2dyrR1 LEU 106 H 0.02 0.56 -0.04 -0.55 8.37 8.36 2dyrR1 LEU 106 HA 0.00 0.18 0.55 -0.75 4.35 4.32 2dyrR1 LEU 106 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 2dyrR1 LEU 106 HB3 -0.00 -0.02 0.06 -0.04 1.64 1.64 2dyrR1 LEU 106 HG 0.03 0.02 -0.17 -0.04 1.64 1.48 2dyrR1 LEU 106 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 2dyrR1 LEU 106 HD23 0.02 0.02 -0.05 -0.04 0.89 0.83 2dyrR1 ASP 107 H 0.00 0.06 -0.29 -0.55 8.40 7.62 2dyrR1 ASP 107 HA -0.03 0.21 0.70 -0.75 4.63 4.76 2dyrR1 ASP 107 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 2dyrR1 ASP 107 HB3 -0.02 -0.09 -0.14 -0.04 2.70 2.41 2dyrR1 LYS 108 H -0.00 0.25 -0.39 -0.55 8.42 7.72 2dyrR1 LYS 108 HA -0.01 0.09 0.85 -0.75 4.32 4.51 2dyrR1 LYS 108 HB2 -0.00 0.03 0.03 -0.04 1.87 1.89 2dyrR1 LYS 108 HB3 0.00 -0.08 -0.03 -0.04 1.79 1.65 2dyrR1 LYS 108 HG2 0.00 0.26 0.12 -0.04 1.46 1.80 2dyrR1 LYS 108 HG3 0.00 0.05 -0.03 -0.04 1.46 1.44 2dyrR1 LYS 108 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 2dyrR1 LYS 108 HD3 0.01 -0.09 0.03 -0.04 1.68 1.58 2dyrR1 LYS 108 HE2 0.01 0.20 0.15 -0.04 2.99 3.31 2dyrR1 LYS 108 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2dyrR1 VAL 109 H -0.01 0.07 0.01 -0.55 8.24 7.77 2dyrR1 VAL 109 HA -0.01 0.19 0.35 -0.75 4.13 3.91 2dyrR1 VAL 109 HB -0.01 0.02 0.04 -0.04 2.12 2.13 2dyrR1 VAL 109 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 2dyrR1 VAL 109 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94