============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 14 0.900 -5.224 15.000 3.607 -99.200 -91.000 TRP 18 1.040 -2.665 4.136 -2.824 -99.200 -91.000 TRP6 18 1.020 -1.684 4.891 -0.770 -99.200 -91.000 TYR 19 0.840 -5.322 6.510 4.697 -99.200 -91.000 HIS 20 0.900 -10.592 1.151 0.484 -99.200 -91.000 HIS 34 0.900 -10.334 -9.113 -10.630 -99.200 -91.000 PHE 38 1.000 -1.398 -0.504 -4.238 -99.200 -91.000 TYR 49 0.840 -1.387 4.613 8.195 -99.200 -91.000 TRP 55 1.040 2.236 -11.881 -5.480 -99.200 -91.000 TRP6 55 1.020 2.129 -10.368 -7.330 -99.200 -91.000 HIS 61 0.900 -1.685 -10.480 7.567 -99.200 -91.000 PHE 62 1.000 3.653 -8.875 2.455 -99.200 -91.000 TYR 71 0.840 6.438 6.457 6.006 -99.200 -91.000 PHE 78 1.000 11.657 8.391 -2.479 -99.200 -91.000 HIS 87 0.900 10.348 6.718 -6.759 -99.200 -91.000 HIS 104 0.900 0.982 -6.042 -10.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcrA6 GLY 1 HA2 -0.00 -0.10 0.23 -0.51 4.01 3.63 2dcrA6 GLY 1 HA3 -0.00 -0.00 0.16 -0.51 4.01 3.65 2dcrA6 SER 2 H -0.00 0.09 0.10 -0.55 8.46 8.10 2dcrA6 SER 2 HA -0.01 0.10 0.27 -0.75 4.49 4.10 2dcrA6 SER 2 HB2 -0.01 -0.00 -0.01 -0.04 3.95 3.89 2dcrA6 SER 2 HB3 -0.01 0.00 0.06 -0.04 3.93 3.94 2dcrA6 SER 3 H -0.01 0.23 -0.07 -0.55 8.46 8.07 2dcrA6 SER 3 HA -0.02 0.11 0.56 -0.75 4.49 4.39 2dcrA6 SER 3 HB2 -0.02 -0.10 -0.15 -0.04 3.95 3.63 2dcrA6 SER 3 HB3 -0.02 0.13 -0.03 -0.04 3.93 3.97 2dcrA6 GLY 4 H -0.02 0.06 0.09 -0.55 8.43 8.01 2dcrA6 GLY 4 HA2 -0.01 0.20 0.77 -0.51 4.01 4.46 2dcrA6 GLY 4 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.84 2dcrA6 SER 5 H -0.03 0.08 0.10 -0.55 8.46 8.06 2dcrA6 SER 5 HA -0.04 0.02 0.26 -0.75 4.49 3.97 2dcrA6 SER 5 HB2 -0.03 -0.04 -0.03 -0.04 3.95 3.80 2dcrA6 SER 5 HB3 -0.02 0.13 -0.13 -0.04 3.93 3.87 2dcrA6 SER 6 H -0.01 0.14 -0.19 -0.55 8.46 7.86 2dcrA6 SER 6 HA 0.04 0.07 0.40 -0.75 4.49 4.25 2dcrA6 SER 6 HB2 0.02 0.26 -0.09 -0.04 3.95 4.10 2dcrA6 SER 6 HB3 0.01 -0.04 -0.14 -0.04 3.93 3.73 2dcrA6 GLY 7 H 0.07 0.22 0.04 -0.55 8.43 8.21 2dcrA6 GLY 7 HA2 0.06 0.07 0.36 -0.51 4.01 4.00 2dcrA6 GLY 7 HA3 0.03 0.07 0.56 -0.51 4.01 4.17 2dcrA6 GLU 8 H 0.01 0.33 0.23 -0.55 8.60 8.63 2dcrA6 GLU 8 HA -0.02 0.02 0.27 -0.75 4.29 3.81 2dcrA6 GLU 8 HB2 -0.06 0.02 -0.27 -0.04 2.09 1.74 2dcrA6 GLU 8 HB3 -0.10 0.10 0.08 -0.04 1.99 2.03 2dcrA6 GLU 8 HG2 -0.04 0.02 0.05 -0.04 2.34 2.33 2dcrA6 GLU 8 HG3 -0.03 -0.07 -0.29 -0.04 2.34 1.91 2dcrA6 VAL 9 H 0.04 0.04 -0.52 -0.55 8.24 7.24 2dcrA6 VAL 9 HA 0.10 0.12 0.08 -0.75 4.13 3.67 2dcrA6 VAL 9 HB 0.04 -0.04 -0.01 -0.04 2.12 2.07 2dcrA6 VAL 9 HG13 0.07 0.04 -0.11 -0.04 0.97 0.92 2dcrA6 VAL 9 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 2dcrA6 GLN 10 H 0.02 0.02 -0.20 -0.55 8.47 7.77 2dcrA6 GLN 10 HA 0.04 0.09 0.26 -0.75 4.36 4.00 2dcrA6 GLN 10 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.08 2dcrA6 GLN 10 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 2dcrA6 GLN 10 HG2 0.04 -0.11 -0.06 -0.04 2.40 2.23 2dcrA6 GLN 10 HG3 0.03 0.03 -0.02 -0.04 2.39 2.39 2dcrA6 GLN 10 HE21 0.10 -0.03 -0.10 -0.04 6.97 6.89 2dcrA6 GLN 10 HE22 0.13 0.02 -0.04 -0.04 7.69 7.76 2dcrA6 LYS 11 H -0.02 0.06 -0.55 -0.55 8.42 7.35 2dcrA6 LYS 11 HA -0.07 0.03 0.45 -0.75 4.32 3.98 2dcrA6 LYS 11 HB2 -0.11 0.22 -0.05 -0.04 1.87 1.89 2dcrA6 LYS 11 HB3 -0.16 0.05 -0.02 -0.04 1.79 1.62 2dcrA6 LYS 11 HG2 -0.07 -0.01 0.01 -0.04 1.46 1.36 2dcrA6 LYS 11 HG3 -0.05 -0.17 -0.03 -0.04 1.46 1.17 2dcrA6 LYS 11 HD2 -0.10 -0.00 0.03 -0.04 1.69 1.59 2dcrA6 LYS 11 HD3 -0.12 0.08 0.04 -0.04 1.68 1.63 2dcrA6 LYS 11 HE2 -0.05 -0.08 0.02 -0.04 2.99 2.85 2dcrA6 LYS 11 HE3 -0.06 -0.01 0.05 -0.04 2.99 2.93 2dcrA6 PRO 12 HA -0.08 0.10 0.55 -0.51 4.44 4.49 2dcrA6 PRO 12 HB2 -0.31 -0.18 0.02 -0.04 2.28 1.77 2dcrA6 PRO 12 HB3 -0.10 0.09 0.12 -0.04 2.02 2.09 2dcrA6 PRO 12 HG2 -0.71 -0.02 -0.09 -0.04 2.03 1.17 2dcrA6 PRO 12 HG3 -0.45 0.10 0.02 -0.04 2.03 1.65 2dcrA6 PRO 12 HD2 -0.19 0.10 0.17 -0.04 3.68 3.72 2dcrA6 PRO 12 HD3 -0.12 0.16 0.16 -0.04 3.65 3.81 2dcrA6 LEU 13 H -0.10 0.15 0.17 -0.55 8.37 8.04 2dcrA6 LEU 13 HA -0.29 0.10 0.51 -0.75 4.35 3.91 2dcrA6 LEU 13 HB2 -0.13 -0.06 0.19 -0.04 1.64 1.60 2dcrA6 LEU 13 HB3 -0.19 0.03 0.12 -0.04 1.64 1.56 2dcrA6 LEU 13 HG -0.32 -0.02 0.09 -0.04 1.64 1.35 2dcrA6 LEU 13 HD13 -0.27 -0.02 0.02 -0.04 0.93 0.62 2dcrA6 LEU 13 HD23 -1.32 0.03 -0.12 -0.04 0.89 -0.57 2dcrA6 HIS 14 H -0.12 0.03 -0.25 -0.55 8.41 7.53 2dcrA6 HIS 14 HA -0.01 0.18 0.35 -0.75 4.63 4.40 2dcrA6 HIS 14 HB2 0.06 0.09 0.13 -0.04 3.26 3.50 2dcrA6 HIS 14 HB3 -0.01 -0.07 0.05 -0.04 3.20 3.13 2dcrA6 HIS 14 HD2 -0.01 -0.06 0.01 -0.04 6.97 6.87 2dcrA6 HIS 14 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 2dcrA6 GLU 15 H -0.31 0.25 -0.77 -0.55 8.60 7.23 2dcrA6 GLU 15 HA -0.11 0.18 0.63 -0.75 4.29 4.23 2dcrA6 GLU 15 HB2 -0.27 -0.01 0.02 -0.04 2.09 1.79 2dcrA6 GLU 15 HB3 -0.15 -0.04 0.20 -0.04 1.99 1.96 2dcrA6 GLU 15 HG2 -0.05 0.14 0.04 -0.04 2.34 2.43 2dcrA6 GLU 15 HG3 -0.58 -0.09 -0.20 -0.04 2.34 1.42 2dcrA6 GLN 16 H -0.32 0.23 -0.11 -0.55 8.47 7.73 2dcrA6 GLN 16 HA -0.45 0.09 0.56 -0.75 4.36 3.81 2dcrA6 GLN 16 HB2 -0.91 0.16 0.10 -0.04 2.15 1.46 2dcrA6 GLN 16 HB3 -2.03 -0.28 0.13 -0.04 2.02 -0.20 2dcrA6 GLN 16 HG2 -0.55 0.08 0.13 -0.04 2.40 2.02 2dcrA6 GLN 16 HG3 -1.35 -0.11 0.07 -0.04 2.39 0.96 2dcrA6 GLN 16 HE21 -0.22 0.30 -0.35 -0.04 6.97 6.66 2dcrA6 GLN 16 HE22 -0.10 0.56 -0.06 -0.04 7.69 8.05 2dcrA6 LEU 17 H -0.85 -0.02 0.08 -0.55 8.37 7.03 2dcrA6 LEU 17 HA -0.19 0.23 0.75 -0.75 4.35 4.39 2dcrA6 LEU 17 HB2 -0.06 0.06 -0.06 -0.04 1.64 1.54 2dcrA6 LEU 17 HB3 -0.11 -0.00 -0.05 -0.04 1.64 1.44 2dcrA6 LEU 17 HG -0.05 -0.17 0.01 -0.04 1.64 1.39 2dcrA6 LEU 17 HD13 0.06 0.09 -0.17 -0.04 0.93 0.86 2dcrA6 LEU 17 HD23 -0.09 -0.03 -0.23 -0.04 0.89 0.50 2dcrA6 TRP 18 H -0.52 -0.03 0.08 -0.55 7.97 6.95 2dcrA6 TRP 18 HA 0.05 0.40 0.46 -0.75 4.62 4.77 2dcrA6 TRP 18 HB2 0.05 -0.04 0.12 -0.04 3.23 3.32 2dcrA6 TRP 18 HB3 -0.24 0.02 0.13 -0.04 3.23 3.10 2dcrA6 TRP 18 HD1 0.06 0.04 -0.03 -0.04 7.22 7.25 2dcrA6 TRP 18 HE1 0.12 0.07 -0.05 -0.04 10.20 10.31 2dcrA6 TRP 18 HE3 0.17 -0.01 -0.48 -0.04 7.59 7.22 2dcrA6 TRP 18 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2dcrA6 TRP 18 HZ3 -0.16 0.02 -0.04 -0.04 7.13 6.90 2dcrA6 TRP 18 HH2 -0.15 -0.09 -0.08 -0.04 7.19 6.82 2dcrA6 TYR 19 H -0.10 0.07 -0.77 -0.55 8.29 6.94 2dcrA6 TYR 19 HA 0.31 0.06 0.80 -0.75 4.56 4.97 2dcrA6 TYR 19 HB2 -0.27 -0.10 0.05 -0.04 3.06 2.69 2dcrA6 TYR 19 HB3 -0.28 0.10 0.05 -0.04 2.98 2.81 2dcrA6 TYR 19 HD2 -0.00 0.15 0.08 -0.04 7.15 7.34 2dcrA6 TYR 19 HE2 -0.08 0.03 -0.06 -0.04 6.85 6.69 2dcrA6 HIS 20 H 0.22 0.17 0.09 -0.55 8.41 8.35 2dcrA6 HIS 20 HA -0.13 0.23 0.61 -0.75 4.63 4.57 2dcrA6 HIS 20 HB2 -0.00 -0.04 -0.04 -0.04 3.26 3.15 2dcrA6 HIS 20 HB3 -0.04 -0.01 0.00 -0.04 3.20 3.11 2dcrA6 HIS 20 HD2 0.08 0.04 -0.21 -0.04 6.97 6.84 2dcrA6 HIS 20 HE1 -0.00 0.01 -0.14 -0.04 7.75 7.58 2dcrA6 GLY 21 H -0.69 0.09 -0.10 -0.55 8.43 7.18 2dcrA6 GLY 21 HA2 -0.46 0.02 0.23 -0.51 4.01 3.29 2dcrA6 GLY 21 HA3 -0.25 0.07 0.43 -0.51 4.01 3.74 2dcrA6 ALA 22 H -0.01 0.15 0.18 -0.55 8.40 8.18 2dcrA6 ALA 22 HA 0.08 -0.04 0.64 -0.75 4.34 4.27 2dcrA6 ALA 22 HB3 0.04 0.01 0.15 -0.04 1.41 1.58 2dcrA6 ILE 23 H 0.05 0.26 0.29 -0.55 8.25 8.30 2dcrA6 ILE 23 HA 0.01 0.15 0.62 -0.75 4.18 4.20 2dcrA6 ILE 23 HB 0.01 0.04 0.03 -0.04 1.89 1.92 2dcrA6 ILE 23 HG12 -0.00 -0.06 -0.22 -0.04 1.49 1.17 2dcrA6 ILE 23 HG13 -0.02 0.08 -0.16 -0.04 1.21 1.07 2dcrA6 ILE 23 HG23 0.03 0.04 -0.45 -0.04 0.93 0.51 2dcrA6 ILE 23 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.53 2dcrA6 PRO 24 HA -0.01 0.14 0.48 -0.51 4.44 4.55 2dcrA6 PRO 24 HB2 -0.02 -0.17 0.06 -0.04 2.28 2.12 2dcrA6 PRO 24 HB3 -0.01 0.11 0.09 -0.04 2.02 2.17 2dcrA6 PRO 24 HG2 -0.01 -0.27 0.00 -0.04 2.03 1.70 2dcrA6 PRO 24 HG3 -0.01 0.13 0.05 -0.04 2.03 2.16 2dcrA6 PRO 24 HD2 -0.00 0.15 0.19 -0.04 3.68 3.97 2dcrA6 PRO 24 HD3 0.00 0.20 0.13 -0.04 3.65 3.94 2dcrA6 ARG 25 H -0.05 0.16 0.15 -0.55 8.46 8.17 2dcrA6 ARG 25 HA -0.03 0.15 0.48 -0.75 4.34 4.18 2dcrA6 ARG 25 HB2 -0.12 0.09 0.07 -0.04 1.90 1.90 2dcrA6 ARG 25 HB3 -0.15 0.02 0.12 -0.04 1.80 1.75 2dcrA6 ARG 25 HG2 -0.07 -0.10 0.04 -0.04 1.67 1.51 2dcrA6 ARG 25 HG3 -0.05 0.05 -0.29 -0.04 1.67 1.34 2dcrA6 ARG 25 HD2 -0.15 0.06 -0.02 -0.04 3.22 3.07 2dcrA6 ARG 25 HD3 -0.19 -0.00 0.01 -0.04 3.22 3.00 2dcrA6 ALA 26 H -0.03 0.04 -0.16 -0.55 8.40 7.71 2dcrA6 ALA 26 HA -0.02 0.11 0.25 -0.75 4.34 3.93 2dcrA6 ALA 26 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2dcrA6 GLU 27 H -0.02 0.08 -0.37 -0.55 8.60 7.75 2dcrA6 GLU 27 HA -0.02 0.08 0.25 -0.75 4.29 3.85 2dcrA6 GLU 27 HB2 -0.02 0.11 0.03 -0.04 2.09 2.16 2dcrA6 GLU 27 HB3 -0.03 0.05 -0.03 -0.04 1.99 1.93 2dcrA6 GLU 27 HG2 -0.01 -0.12 -0.03 -0.04 2.34 2.14 2dcrA6 GLU 27 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2dcrA6 VAL 28 H -0.02 0.29 -0.39 -0.55 8.24 7.56 2dcrA6 VAL 28 HA -0.06 0.01 0.24 -0.75 4.13 3.57 2dcrA6 VAL 28 HB -0.00 0.16 0.13 -0.04 2.12 2.37 2dcrA6 VAL 28 HG13 0.02 0.00 -0.20 -0.04 0.97 0.75 2dcrA6 VAL 28 HG23 -0.00 0.03 0.01 -0.04 0.95 0.95 2dcrA6 ALA 29 H -0.01 0.28 -0.10 -0.55 8.40 8.02 2dcrA6 ALA 29 HA -0.01 0.07 0.30 -0.75 4.34 3.95 2dcrA6 ALA 29 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2dcrA6 GLU 30 H -0.03 0.25 -0.76 -0.55 8.60 7.52 2dcrA6 GLU 30 HA -0.03 0.10 0.71 -0.75 4.29 4.32 2dcrA6 GLU 30 HB2 -0.02 -0.06 0.06 -0.04 2.09 2.03 2dcrA6 GLU 30 HB3 -0.02 0.08 0.09 -0.04 1.99 2.10 2dcrA6 GLU 30 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 2dcrA6 GLU 30 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2dcrA6 LEU 31 H -0.04 0.46 -0.03 -0.55 8.37 8.21 2dcrA6 LEU 31 HA -0.01 0.09 0.65 -0.75 4.35 4.32 2dcrA6 LEU 31 HB2 -0.11 0.07 0.09 -0.04 1.64 1.64 2dcrA6 LEU 31 HB3 -0.11 -0.07 -0.04 -0.04 1.64 1.37 2dcrA6 LEU 31 HG -0.09 0.18 -0.09 -0.04 1.64 1.59 2dcrA6 LEU 31 HD13 -0.50 -0.03 -0.12 -0.04 0.93 0.24 2dcrA6 LEU 31 HD23 0.01 0.00 -0.12 -0.04 0.89 0.75 2dcrA6 LEU 32 H -0.03 0.59 0.16 -0.55 8.37 8.55 2dcrA6 LEU 32 HA -0.00 -0.01 0.69 -0.75 4.35 4.28 2dcrA6 LEU 32 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.57 2dcrA6 LEU 32 HB3 0.04 -0.01 0.01 -0.04 1.64 1.63 2dcrA6 LEU 32 HG -0.01 0.18 -0.13 -0.04 1.64 1.64 2dcrA6 LEU 32 HD13 0.06 0.03 -0.29 -0.04 0.93 0.69 2dcrA6 LEU 32 HD23 -0.01 -0.03 -0.40 -0.04 0.89 0.41 2dcrA6 VAL 33 H -0.07 0.08 0.13 -0.55 8.24 7.83 2dcrA6 VAL 33 HA -0.19 0.28 0.77 -0.75 4.13 4.24 2dcrA6 VAL 33 HB -0.39 -0.05 -0.01 -0.04 2.12 1.63 2dcrA6 VAL 33 HG13 -0.34 -0.01 0.00 -0.04 0.97 0.59 2dcrA6 VAL 33 HG23 -0.07 0.07 -0.34 -0.04 0.95 0.58 2dcrA6 HIS 34 H -0.07 0.01 0.12 -0.55 8.41 7.92 2dcrA6 HIS 34 HA 0.01 0.19 0.81 -0.75 4.63 4.88 2dcrA6 HIS 34 HB2 0.01 -0.02 -0.03 -0.04 3.26 3.18 2dcrA6 HIS 34 HB3 -0.01 0.03 0.06 -0.04 3.20 3.25 2dcrA6 HIS 34 HD2 0.01 -0.01 -0.07 -0.04 6.97 6.85 2dcrA6 HIS 34 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 2dcrA6 SER 35 H 0.09 0.15 0.12 -0.55 8.46 8.27 2dcrA6 SER 35 HA 0.17 0.21 0.53 -0.75 4.49 4.64 2dcrA6 SER 35 HB2 -0.04 -0.01 0.17 -0.04 3.95 4.03 2dcrA6 SER 35 HB3 -0.08 0.07 0.09 -0.04 3.93 3.97 2dcrA6 GLY 36 H 0.36 0.63 0.41 -0.55 8.43 9.28 2dcrA6 GLY 36 HA2 0.52 0.08 0.38 -0.51 4.01 4.48 2dcrA6 GLY 36 HA3 0.20 0.15 0.78 -0.51 4.01 4.64 2dcrA6 ASP 37 H 0.16 0.33 -0.02 -0.55 8.40 8.33 2dcrA6 ASP 37 HA 0.02 0.17 0.57 -0.75 4.63 4.63 2dcrA6 ASP 37 HB2 0.07 0.04 0.22 -0.04 2.71 3.00 2dcrA6 ASP 37 HB3 0.02 0.06 0.03 -0.04 2.70 2.76 2dcrA6 PHE 38 H -0.38 0.46 0.51 -0.55 8.34 8.38 2dcrA6 PHE 38 HA 0.02 0.27 0.91 -0.75 4.62 5.07 2dcrA6 PHE 38 HB2 -0.08 0.02 0.09 -0.04 3.15 3.13 2dcrA6 PHE 38 HB3 -0.04 -0.02 -0.01 -0.04 3.06 2.95 2dcrA6 PHE 38 HD2 -0.18 0.04 -0.09 -0.04 7.28 7.00 2dcrA6 PHE 38 HE2 -0.77 -0.07 -0.19 -0.04 7.38 6.31 2dcrA6 PHE 38 HZ -0.15 -0.03 -0.16 -0.04 7.32 6.93 2dcrA6 LEU 39 H 0.18 0.68 0.45 -0.55 8.37 9.13 2dcrA6 LEU 39 HA 0.27 0.15 0.71 -0.75 4.35 4.73 2dcrA6 LEU 39 HB2 0.15 0.07 0.18 -0.04 1.64 1.99 2dcrA6 LEU 39 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.54 2dcrA6 LEU 39 HG 0.06 -0.04 0.02 -0.04 1.64 1.64 2dcrA6 LEU 39 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.69 2dcrA6 LEU 39 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.65 2dcrA6 VAL 40 H 0.39 0.47 0.22 -0.55 8.24 8.77 2dcrA6 VAL 40 HA 0.12 0.25 0.99 -0.75 4.13 4.74 2dcrA6 VAL 40 HB 0.58 -0.04 0.13 -0.04 2.12 2.75 2dcrA6 VAL 40 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.74 2dcrA6 VAL 40 HG23 -0.37 -0.01 -0.22 -0.04 0.95 0.32 2dcrA6 ARG 41 H 0.16 0.55 0.27 -0.55 8.46 8.88 2dcrA6 ARG 41 HA 0.17 0.35 0.91 -0.75 4.34 5.02 2dcrA6 ARG 41 HB2 0.09 0.00 0.25 -0.04 1.90 2.20 2dcrA6 ARG 41 HB3 0.08 -0.07 0.03 -0.04 1.80 1.80 2dcrA6 ARG 41 HG2 0.12 0.13 0.07 -0.04 1.67 1.94 2dcrA6 ARG 41 HG3 0.11 0.03 -0.24 -0.04 1.67 1.54 2dcrA6 ARG 41 HD2 0.04 -0.03 -0.15 -0.04 3.22 3.04 2dcrA6 ARG 41 HD3 0.06 -0.06 -0.17 -0.04 3.22 3.01 2dcrA6 GLU 42 H 0.20 0.24 0.19 -0.55 8.60 8.69 2dcrA6 GLU 42 HA 0.34 0.16 0.90 -0.75 4.29 4.94 2dcrA6 GLU 42 HB2 0.37 -0.07 -0.02 -0.04 2.09 2.32 2dcrA6 GLU 42 HB3 0.14 -0.06 0.11 -0.04 1.99 2.13 2dcrA6 GLU 42 HG2 -0.00 0.04 0.33 -0.04 2.34 2.67 2dcrA6 GLU 42 HG3 -0.07 -0.06 0.12 -0.04 2.34 2.29 2dcrA6 SER 43 H 0.03 0.56 0.28 -0.55 8.46 8.79 2dcrA6 SER 43 HA 0.04 0.06 0.49 -0.75 4.49 4.33 2dcrA6 SER 43 HB2 0.02 0.01 -0.05 -0.04 3.95 3.89 2dcrA6 SER 43 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95 2dcrA6 GLN 44 H 0.01 0.16 0.06 -0.55 8.47 8.15 2dcrA6 GLN 44 HA 0.01 0.11 0.71 -0.75 4.36 4.44 2dcrA6 GLN 44 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 2dcrA6 GLN 44 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2dcrA6 GLN 44 HG2 -0.01 -0.01 0.11 -0.04 2.40 2.45 2dcrA6 GLN 44 HG3 -0.00 0.00 0.15 -0.04 2.39 2.50 2dcrA6 GLN 44 HE21 -0.00 0.01 0.04 -0.04 6.97 6.97 2dcrA6 GLN 44 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 2dcrA6 GLY 45 H 0.01 0.33 0.11 -0.55 8.43 8.34 2dcrA6 GLY 45 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 2dcrA6 GLY 45 HA3 0.00 0.11 0.36 -0.51 4.01 3.97 2dcrA6 LYS 46 H -0.00 0.20 -0.25 -0.55 8.42 7.82 2dcrA6 LYS 46 HA -0.01 0.18 0.69 -0.75 4.32 4.42 2dcrA6 LYS 46 HB2 -0.01 -0.08 -0.15 -0.04 1.87 1.59 2dcrA6 LYS 46 HB3 -0.01 0.02 -0.07 -0.04 1.79 1.68 2dcrA6 LYS 46 HG2 0.00 0.03 -0.44 -0.04 1.46 1.01 2dcrA6 LYS 46 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.29 2dcrA6 LYS 46 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 2dcrA6 LYS 46 HD3 -0.00 0.23 -0.02 -0.04 1.68 1.84 2dcrA6 LYS 46 HE2 0.00 0.05 -0.10 -0.04 2.99 2.90 2dcrA6 LYS 46 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.86 2dcrA6 GLN 47 H -0.03 0.20 0.02 -0.55 8.47 8.11 2dcrA6 GLN 47 HA -0.11 0.12 0.61 -0.75 4.36 4.23 2dcrA6 GLN 47 HB2 -0.03 0.01 0.18 -0.04 2.15 2.27 2dcrA6 GLN 47 HB3 -0.05 0.02 0.16 -0.04 2.02 2.11 2dcrA6 GLN 47 HG2 -0.02 -0.04 -0.05 -0.04 2.40 2.25 2dcrA6 GLN 47 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 2dcrA6 GLN 47 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 2dcrA6 GLN 47 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 2dcrA6 GLU 48 H -0.13 0.58 -0.15 -0.55 8.60 8.35 2dcrA6 GLU 48 HA -0.09 0.15 0.58 -0.75 4.29 4.17 2dcrA6 GLU 48 HB2 -0.01 0.07 -0.15 -0.04 2.09 1.96 2dcrA6 GLU 48 HB3 -0.01 -0.08 -0.12 -0.04 1.99 1.73 2dcrA6 GLU 48 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.26 2dcrA6 GLU 48 HG3 0.05 0.08 -0.18 -0.04 2.34 2.26 2dcrA6 TYR 49 H 0.09 0.19 0.15 -0.55 8.29 8.18 2dcrA6 TYR 49 HA 0.10 0.27 0.97 -0.75 4.56 5.15 2dcrA6 TYR 49 HB2 0.07 -0.07 0.01 -0.04 3.06 3.03 2dcrA6 TYR 49 HB3 0.12 0.08 -0.03 -0.04 2.98 3.10 2dcrA6 TYR 49 HD2 0.12 0.07 -0.28 -0.04 7.15 7.03 2dcrA6 TYR 49 HE2 0.18 -0.03 -0.11 -0.04 6.85 6.86 2dcrA6 VAL 50 H 0.26 0.87 0.23 -0.55 8.24 9.05 2dcrA6 VAL 50 HA 0.14 0.04 0.82 -0.75 4.13 4.38 2dcrA6 VAL 50 HB 0.12 0.02 -0.13 -0.04 2.12 2.09 2dcrA6 VAL 50 HG13 0.12 0.01 -0.51 -0.04 0.97 0.55 2dcrA6 VAL 50 HG23 0.10 -0.03 -0.33 -0.04 0.95 0.65 2dcrA6 LEU 51 H 0.12 0.70 0.12 -0.55 8.37 8.75 2dcrA6 LEU 51 HA 0.05 0.15 0.89 -0.75 4.35 4.69 2dcrA6 LEU 51 HB2 -0.01 -0.07 0.02 -0.04 1.64 1.53 2dcrA6 LEU 51 HB3 0.13 0.02 0.08 -0.04 1.64 1.83 2dcrA6 LEU 51 HG -0.00 -0.00 -0.24 -0.04 1.64 1.35 2dcrA6 LEU 51 HD13 -0.23 0.02 -0.06 -0.04 0.93 0.62 2dcrA6 LEU 51 HD23 -0.21 -0.01 -0.11 -0.04 0.89 0.51 2dcrA6 SER 52 H 0.10 0.68 0.34 -0.55 8.46 9.03 2dcrA6 SER 52 HA 0.06 0.37 1.04 -0.75 4.49 5.22 2dcrA6 SER 52 HB2 0.06 -0.09 0.10 -0.04 3.95 3.98 2dcrA6 SER 52 HB3 0.06 0.06 0.04 -0.04 3.93 4.05 2dcrA6 VAL 53 H 0.07 0.51 0.17 -0.55 8.24 8.43 2dcrA6 VAL 53 HA 0.16 0.29 1.02 -0.75 4.13 4.84 2dcrA6 VAL 53 HB 0.13 -0.02 -0.22 -0.04 2.12 1.96 2dcrA6 VAL 53 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.90 2dcrA6 VAL 53 HG23 0.07 0.03 -0.19 -0.04 0.95 0.82 2dcrA6 LEU 54 H 0.17 0.64 0.25 -0.55 8.37 8.89 2dcrA6 LEU 54 HA 0.14 0.10 0.52 -0.75 4.35 4.37 2dcrA6 LEU 54 HB2 0.08 0.03 -0.08 -0.04 1.64 1.63 2dcrA6 LEU 54 HB3 0.12 0.06 0.16 -0.04 1.64 1.95 2dcrA6 LEU 54 HG 0.08 -0.16 -0.50 -0.04 1.64 1.02 2dcrA6 LEU 54 HD13 0.05 -0.00 -0.43 -0.04 0.93 0.51 2dcrA6 LEU 54 HD23 -0.01 0.06 -0.47 -0.04 0.89 0.43 2dcrA6 TRP 55 H 0.28 0.66 0.14 -0.55 7.97 8.50 2dcrA6 TRP 55 HA 0.06 0.07 0.93 -0.75 4.62 4.92 2dcrA6 TRP 55 HB2 0.10 0.01 -0.18 -0.04 3.23 3.12 2dcrA6 TRP 55 HB3 0.07 0.07 0.14 -0.04 3.23 3.46 2dcrA6 TRP 55 HD1 0.07 0.04 -0.03 -0.04 7.22 7.25 2dcrA6 TRP 55 HE1 0.04 0.13 -0.16 -0.04 10.20 10.18 2dcrA6 TRP 55 HE3 0.11 0.05 0.14 -0.04 7.59 7.84 2dcrA6 TRP 55 HZ2 0.06 0.19 -0.00 -0.04 7.44 7.65 2dcrA6 TRP 55 HZ3 0.25 0.02 -0.07 -0.04 7.13 7.29 2dcrA6 TRP 55 HH2 0.33 0.07 -0.03 -0.04 7.19 7.53 2dcrA6 ASP 56 H -0.28 0.18 0.14 -0.55 8.40 7.89 2dcrA6 ASP 56 HA -0.19 0.05 0.32 -0.75 4.63 4.06 2dcrA6 ASP 56 HB2 -0.09 0.10 -0.24 -0.04 2.71 2.45 2dcrA6 ASP 56 HB3 -0.09 0.03 0.20 -0.04 2.70 2.81 2dcrA6 GLY 57 H 0.01 -0.02 -0.50 -0.55 8.43 7.38 2dcrA6 GLY 57 HA2 0.01 0.02 0.15 -0.51 4.01 3.67 2dcrA6 GLY 57 HA3 -0.00 0.15 0.57 -0.51 4.01 4.22 2dcrA6 LEU 58 H 0.08 0.43 -0.32 -0.55 8.37 8.02 2dcrA6 LEU 58 HA 0.04 0.23 0.84 -0.75 4.35 4.70 2dcrA6 LEU 58 HB2 0.04 0.03 -0.11 -0.04 1.64 1.56 2dcrA6 LEU 58 HB3 0.09 0.02 0.15 -0.04 1.64 1.86 2dcrA6 LEU 58 HG 0.02 -0.04 -0.05 -0.04 1.64 1.53 2dcrA6 LEU 58 HD13 -0.02 -0.00 -0.37 -0.04 0.93 0.50 2dcrA6 LEU 58 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2dcrA6 PRO 59 HA 0.07 0.13 0.51 -0.51 4.44 4.63 2dcrA6 PRO 59 HB2 0.04 0.03 0.02 -0.04 2.28 2.32 2dcrA6 PRO 59 HB3 0.04 0.01 -0.05 -0.04 2.02 1.97 2dcrA6 PRO 59 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 2dcrA6 PRO 59 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 2dcrA6 PRO 59 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 2dcrA6 PRO 59 HD3 0.03 0.21 -0.03 -0.04 3.65 3.81 2dcrA6 ARG 60 H 0.02 0.54 0.44 -0.55 8.46 8.91 2dcrA6 ARG 60 HA -0.32 0.03 0.51 -0.75 4.34 3.80 2dcrA6 ARG 60 HB2 -0.17 0.02 0.13 -0.04 1.90 1.84 2dcrA6 ARG 60 HB3 -1.29 -0.09 0.08 -0.04 1.80 0.46 2dcrA6 ARG 60 HG2 0.04 0.23 0.16 -0.04 1.67 2.05 2dcrA6 ARG 60 HG3 0.14 -0.05 0.07 -0.04 1.67 1.79 2dcrA6 ARG 60 HD2 -0.25 -0.07 0.03 -0.04 3.22 2.89 2dcrA6 ARG 60 HD3 -0.24 -0.00 0.01 -0.04 3.22 2.95 2dcrA6 HIS 61 H -0.89 0.11 0.04 -0.55 8.41 7.12 2dcrA6 HIS 61 HA -0.09 0.33 0.81 -0.75 4.63 4.92 2dcrA6 HIS 61 HB2 -0.04 -0.02 0.04 -0.04 3.26 3.20 2dcrA6 HIS 61 HB3 -0.07 0.09 -0.19 -0.04 3.20 2.98 2dcrA6 HIS 61 HD2 -0.09 0.17 -0.02 -0.04 6.97 6.99 2dcrA6 HIS 61 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.66 2dcrA6 PHE 62 H -0.22 0.26 0.05 -0.55 8.34 7.87 2dcrA6 PHE 62 HA -0.03 -0.00 0.62 -0.75 4.62 4.45 2dcrA6 PHE 62 HB2 -0.06 -0.02 0.06 -0.04 3.15 3.09 2dcrA6 PHE 62 HB3 -0.05 0.12 0.05 -0.04 3.06 3.13 2dcrA6 PHE 62 HD2 -0.08 0.05 -0.03 -0.04 7.28 7.18 2dcrA6 PHE 62 HE2 -0.11 -0.00 -0.04 -0.04 7.38 7.19 2dcrA6 PHE 62 HZ -0.09 0.00 -0.02 -0.04 7.32 7.17 2dcrA6 ILE 63 H 0.14 0.08 0.23 -0.55 8.25 8.15 2dcrA6 ILE 63 HA 0.12 0.05 0.74 -0.75 4.18 4.34 2dcrA6 ILE 63 HB 0.09 -0.05 0.19 -0.04 1.89 2.08 2dcrA6 ILE 63 HG12 0.10 0.01 0.08 -0.04 1.49 1.64 2dcrA6 ILE 63 HG13 0.07 -0.03 0.07 -0.04 1.21 1.29 2dcrA6 ILE 63 HG23 0.08 0.05 0.05 -0.04 0.93 1.07 2dcrA6 ILE 63 HD13 0.07 0.04 -0.03 -0.04 0.88 0.92 2dcrA6 ILE 64 H 0.13 0.58 0.22 -0.55 8.25 8.64 2dcrA6 ILE 64 HA 0.06 0.04 0.48 -0.75 4.18 4.00 2dcrA6 ILE 64 HB 0.19 0.00 0.02 -0.04 1.89 2.07 2dcrA6 ILE 64 HG12 0.13 -0.07 -0.47 -0.04 1.49 1.04 2dcrA6 ILE 64 HG13 0.14 -0.03 -0.21 -0.04 1.21 1.07 2dcrA6 ILE 64 HG23 0.10 0.04 0.01 -0.04 0.93 1.05 2dcrA6 ILE 64 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.69 2dcrA6 GLN 65 H 0.09 -0.00 0.07 -0.55 8.47 8.09 2dcrA6 GLN 65 HA 0.06 0.22 0.64 -0.75 4.36 4.53 2dcrA6 GLN 65 HB2 0.19 -0.19 -0.06 -0.04 2.15 2.05 2dcrA6 GLN 65 HB3 0.06 0.07 0.14 -0.04 2.02 2.24 2dcrA6 GLN 65 HG2 0.01 -0.16 -0.65 -0.04 2.40 1.55 2dcrA6 GLN 65 HG3 -0.01 0.16 -0.16 -0.04 2.39 2.33 2dcrA6 GLN 65 HE21 0.03 0.02 -0.27 -0.04 6.97 6.71 2dcrA6 GLN 65 HE22 -0.09 0.00 -0.09 -0.04 7.69 7.47 2dcrA6 SER 66 H 0.04 0.29 0.11 -0.55 8.46 8.35 2dcrA6 SER 66 HA -0.08 0.15 0.48 -0.75 4.49 4.29 2dcrA6 SER 66 HB2 0.11 0.18 -0.00 -0.04 3.95 4.20 2dcrA6 SER 66 HB3 0.04 0.01 -0.14 -0.04 3.93 3.81 2dcrA6 LEU 67 H -0.12 0.13 0.11 -0.55 8.37 7.94 2dcrA6 LEU 67 HA -0.03 0.23 0.69 -0.75 4.35 4.49 2dcrA6 LEU 67 HB2 -0.04 0.05 -0.03 -0.04 1.64 1.58 2dcrA6 LEU 67 HB3 -0.03 0.11 0.00 -0.04 1.64 1.68 2dcrA6 LEU 67 HG -0.09 -0.31 0.03 -0.04 1.64 1.23 2dcrA6 LEU 67 HD13 -0.04 0.03 -0.12 -0.04 0.93 0.75 2dcrA6 LEU 67 HD23 -0.05 0.07 -0.35 -0.04 0.89 0.51 2dcrA6 ASP 68 H -0.11 -0.12 0.15 -0.55 8.40 7.77 2dcrA6 ASP 68 HA -0.05 0.25 0.74 -0.75 4.63 4.81 2dcrA6 ASP 68 HB2 -0.06 -0.10 0.01 -0.04 2.71 2.52 2dcrA6 ASP 68 HB3 -0.05 0.05 -0.06 -0.04 2.70 2.61 2dcrA6 ASN 69 H -0.12 0.03 0.10 -0.55 8.53 7.99 2dcrA6 ASN 69 HA -0.13 0.18 0.55 -0.75 4.76 4.60 2dcrA6 ASN 69 HB2 -0.05 0.09 -0.09 -0.04 2.88 2.79 2dcrA6 ASN 69 HB3 -0.06 -0.03 0.01 -0.04 2.79 2.67 2dcrA6 ASN 69 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.98 2dcrA6 ASN 69 HD22 -0.01 0.01 0.08 -0.04 7.74 7.79 2dcrA6 LEU 70 H -0.28 -0.00 0.15 -0.55 8.37 7.69 2dcrA6 LEU 70 HA -0.25 0.40 0.52 -0.75 4.35 4.27 2dcrA6 LEU 70 HB2 -0.10 -0.08 -0.20 -0.04 1.64 1.22 2dcrA6 LEU 70 HB3 -0.03 -0.06 -0.11 -0.04 1.64 1.40 2dcrA6 LEU 70 HG -0.10 -0.16 -0.60 -0.04 1.64 0.74 2dcrA6 LEU 70 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.67 2dcrA6 LEU 70 HD23 -0.08 0.06 -0.29 -0.04 0.89 0.54 2dcrA6 TYR 71 H 0.07 0.31 0.15 -0.55 8.29 8.27 2dcrA6 TYR 71 HA 0.02 0.09 0.55 -0.75 4.56 4.46 2dcrA6 TYR 71 HB2 0.03 0.02 0.02 -0.04 3.06 3.09 2dcrA6 TYR 71 HB3 0.01 0.00 -0.09 -0.04 2.98 2.86 2dcrA6 TYR 71 HD2 0.06 0.27 -0.31 -0.04 7.15 7.13 2dcrA6 TYR 71 HE2 0.08 0.14 -0.28 -0.04 6.85 6.75 2dcrA6 ARG 72 H 0.05 0.21 0.02 -0.55 8.46 8.18 2dcrA6 ARG 72 HA 0.03 0.25 0.80 -0.75 4.34 4.66 2dcrA6 ARG 72 HB2 0.00 0.09 -0.49 -0.04 1.90 1.46 2dcrA6 ARG 72 HB3 0.02 -0.14 -0.54 -0.04 1.80 1.10 2dcrA6 ARG 72 HG2 -0.01 -0.02 -0.22 -0.04 1.67 1.37 2dcrA6 ARG 72 HG3 -0.00 -0.09 -0.05 -0.04 1.67 1.48 2dcrA6 ARG 72 HD2 -0.01 0.01 -0.17 -0.04 3.22 3.00 2dcrA6 ARG 72 HD3 -0.02 0.04 -0.65 -0.04 3.22 2.56 2dcrA6 LEU 73 H -0.04 0.04 0.09 -0.55 8.37 7.91 2dcrA6 LEU 73 HA -0.06 0.22 0.86 -0.75 4.35 4.62 2dcrA6 LEU 73 HB2 -0.10 -0.09 -0.17 -0.04 1.64 1.24 2dcrA6 LEU 73 HB3 -0.13 0.02 -0.01 -0.04 1.64 1.48 2dcrA6 LEU 73 HG -0.21 0.13 0.04 -0.04 1.64 1.56 2dcrA6 LEU 73 HD13 -0.14 -0.01 0.08 -0.04 0.93 0.82 2dcrA6 LEU 73 HD23 -0.25 -0.03 -0.04 -0.04 0.89 0.53 2dcrA6 GLU 74 H -0.06 -0.15 0.08 -0.55 8.60 7.92 2dcrA6 GLU 74 HA -0.06 0.23 0.72 -0.75 4.29 4.43 2dcrA6 GLU 74 HB2 -0.09 0.19 -0.06 -0.04 2.09 2.09 2dcrA6 GLU 74 HB3 -0.07 -0.11 0.13 -0.04 1.99 1.90 2dcrA6 GLU 74 HG2 -0.04 -0.04 -0.09 -0.04 2.34 2.13 2dcrA6 GLU 74 HG3 -0.04 0.00 -0.13 -0.04 2.34 2.13 2dcrA6 GLY 75 H -0.04 0.06 0.15 -0.55 8.43 8.06 2dcrA6 GLY 75 HA2 -0.01 0.15 0.28 -0.51 4.01 3.92 2dcrA6 GLY 75 HA3 -0.01 0.01 0.33 -0.51 4.01 3.84 2dcrA6 GLU 76 H 0.02 0.09 0.19 -0.55 8.60 8.35 2dcrA6 GLU 76 HA 0.01 0.19 0.70 -0.75 4.29 4.44 2dcrA6 GLU 76 HB2 0.02 0.01 0.13 -0.04 2.09 2.21 2dcrA6 GLU 76 HB3 0.03 -0.00 -0.13 -0.04 1.99 1.85 2dcrA6 GLU 76 HG2 0.12 -0.07 -0.03 -0.04 2.34 2.32 2dcrA6 GLU 76 HG3 0.21 0.14 -0.19 -0.04 2.34 2.47 2dcrA6 GLY 77 H 0.03 0.19 0.13 -0.55 8.43 8.23 2dcrA6 GLY 77 HA2 0.13 0.40 0.83 -0.51 4.01 4.86 2dcrA6 GLY 77 HA3 0.04 -0.08 0.06 -0.51 4.01 3.52 2dcrA6 PHE 78 H 0.25 0.27 0.27 -0.55 8.34 8.57 2dcrA6 PHE 78 HA -0.02 0.22 0.80 -0.75 4.62 4.86 2dcrA6 PHE 78 HB2 -0.00 0.02 -0.06 -0.04 3.15 3.07 2dcrA6 PHE 78 HB3 0.01 -0.08 -0.00 -0.04 3.06 2.95 2dcrA6 PHE 78 HD2 -0.08 -0.11 -0.34 -0.04 7.28 6.71 2dcrA6 PHE 78 HE2 -0.15 -0.04 -0.03 -0.04 7.38 7.12 2dcrA6 PHE 78 HZ -0.26 -0.02 -0.00 -0.04 7.32 6.99 2dcrA6 PRO 79 HA 0.06 0.27 0.46 -0.51 4.44 4.71 2dcrA6 PRO 79 HB2 0.07 0.02 0.05 -0.04 2.28 2.38 2dcrA6 PRO 79 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 2dcrA6 PRO 79 HG2 0.12 0.01 0.04 -0.04 2.03 2.16 2dcrA6 PRO 79 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2dcrA6 PRO 79 HD2 0.18 0.10 0.22 -0.04 3.68 4.14 2dcrA6 PRO 79 HD3 -0.15 0.16 0.20 -0.04 3.65 3.83 2dcrA6 SER 80 H 0.28 0.15 -0.32 -0.55 8.46 8.02 2dcrA6 SER 80 HA 0.22 0.17 0.73 -0.75 4.49 4.87 2dcrA6 SER 80 HB2 0.10 -0.18 -0.04 -0.04 3.95 3.79 2dcrA6 SER 80 HB3 0.07 0.02 0.08 -0.04 3.93 4.06 2dcrA6 ILE 81 H -0.22 0.18 0.12 -0.55 8.25 7.78 2dcrA6 ILE 81 HA -0.28 0.12 0.59 -0.75 4.18 3.86 2dcrA6 ILE 81 HB -0.18 0.03 0.13 -0.04 1.89 1.83 2dcrA6 ILE 81 HG12 -0.71 0.00 -0.02 -0.04 1.49 0.72 2dcrA6 ILE 81 HG13 -1.69 -0.01 -0.05 -0.04 1.21 -0.58 2dcrA6 ILE 81 HG23 -0.20 0.01 -0.11 -0.04 0.93 0.59 2dcrA6 ILE 81 HD13 -0.20 0.02 -0.03 -0.04 0.88 0.63 2dcrA6 PRO 82 HA 0.40 0.04 0.29 -0.51 4.44 4.66 2dcrA6 PRO 82 HB2 0.14 0.28 0.00 -0.04 2.28 2.66 2dcrA6 PRO 82 HB3 0.32 -0.02 0.03 -0.04 2.02 2.31 2dcrA6 PRO 82 HG2 0.04 0.22 0.00 -0.04 2.03 2.25 2dcrA6 PRO 82 HG3 -0.03 0.02 -0.18 -0.04 2.03 1.80 2dcrA6 PRO 82 HD2 0.02 -0.07 0.11 -0.04 3.68 3.70 2dcrA6 PRO 82 HD3 0.08 0.11 0.16 -0.04 3.65 3.96 2dcrA6 LEU 83 H 0.07 0.08 -0.43 -0.55 8.37 7.55 2dcrA6 LEU 83 HA 0.05 0.08 0.30 -0.75 4.35 4.02 2dcrA6 LEU 83 HB2 0.17 -0.06 -0.02 -0.04 1.64 1.69 2dcrA6 LEU 83 HB3 0.24 0.00 0.01 -0.04 1.64 1.85 2dcrA6 LEU 83 HG 0.13 -0.02 -0.06 -0.04 1.64 1.65 2dcrA6 LEU 83 HD13 0.08 0.00 -0.02 -0.04 0.93 0.95 2dcrA6 LEU 83 HD23 0.19 -0.01 -0.01 -0.04 0.89 1.02 2dcrA6 LEU 84 H -0.05 0.32 -0.62 -0.55 8.37 7.47 2dcrA6 LEU 84 HA -0.46 0.12 0.77 -0.75 4.35 4.03 2dcrA6 LEU 84 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 2dcrA6 LEU 84 HB3 -0.12 0.04 0.05 -0.04 1.64 1.57 2dcrA6 LEU 84 HG -0.03 -0.01 -0.02 -0.04 1.64 1.54 2dcrA6 LEU 84 HD13 -0.17 -0.03 -0.04 -0.04 0.93 0.65 2dcrA6 LEU 84 HD23 0.02 0.02 0.08 -0.04 0.89 0.96 2dcrA6 ILE 85 H -0.11 0.42 0.03 -0.55 8.25 8.05 2dcrA6 ILE 85 HA -0.29 0.03 0.29 -0.75 4.18 3.46 2dcrA6 ILE 85 HB 0.03 0.13 0.15 -0.04 1.89 2.16 2dcrA6 ILE 85 HG12 -0.34 0.13 -0.04 -0.04 1.49 1.20 2dcrA6 ILE 85 HG13 -0.95 -0.02 -0.09 -0.04 1.21 0.11 2dcrA6 ILE 85 HG23 -0.24 -0.01 -0.13 -0.04 0.93 0.52 2dcrA6 ILE 85 HD13 -0.73 -0.00 -0.08 -0.04 0.88 0.03 2dcrA6 ASP 86 H -0.00 0.38 -0.30 -0.55 8.40 7.93 2dcrA6 ASP 86 HA -0.02 0.04 0.37 -0.75 4.63 4.26 2dcrA6 ASP 86 HB2 0.02 0.01 0.06 -0.04 2.71 2.77 2dcrA6 ASP 86 HB3 0.05 0.08 0.02 -0.04 2.70 2.80 2dcrA6 HIS 87 H 0.07 0.26 -0.28 -0.55 8.41 7.91 2dcrA6 HIS 87 HA -0.12 0.05 0.40 -0.75 4.63 4.20 2dcrA6 HIS 87 HB2 -0.32 0.13 0.11 -0.04 3.26 3.13 2dcrA6 HIS 87 HB3 -0.18 -0.03 0.14 -0.04 3.20 3.08 2dcrA6 HIS 87 HD2 -0.33 0.03 0.03 -0.04 6.97 6.66 2dcrA6 HIS 87 HE1 0.08 -0.01 0.00 -0.04 7.75 7.77 2dcrA6 LEU 88 H -0.12 0.28 -0.57 -0.55 8.37 7.41 2dcrA6 LEU 88 HA -0.14 0.07 0.77 -0.75 4.35 4.30 2dcrA6 LEU 88 HB2 -0.26 0.12 0.11 -0.04 1.64 1.57 2dcrA6 LEU 88 HB3 -0.27 -0.02 -0.06 -0.04 1.64 1.25 2dcrA6 LEU 88 HG -0.21 -0.01 -0.18 -0.04 1.64 1.20 2dcrA6 LEU 88 HD13 -0.24 0.00 -0.16 -0.04 0.93 0.50 2dcrA6 LEU 88 HD23 -0.13 -0.03 -0.22 -0.04 0.89 0.47 2dcrA6 LEU 89 H -0.14 0.54 0.16 -0.55 8.37 8.38 2dcrA6 LEU 89 HA -0.14 0.18 0.33 -0.75 4.35 3.96 2dcrA6 LEU 89 HB2 -0.08 0.13 0.09 -0.04 1.64 1.74 2dcrA6 LEU 89 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 2dcrA6 LEU 89 HG 0.02 -0.01 -0.30 -0.04 1.64 1.31 2dcrA6 LEU 89 HD13 0.24 -0.03 -0.19 -0.04 0.93 0.91 2dcrA6 LEU 89 HD23 0.11 0.04 -0.10 -0.04 0.89 0.90 2dcrA6 SER 90 H -0.08 0.56 0.08 -0.55 8.46 8.47 2dcrA6 SER 90 HA -0.04 0.16 0.54 -0.75 4.49 4.40 2dcrA6 SER 90 HB2 -0.06 -0.04 0.10 -0.04 3.95 3.91 2dcrA6 SER 90 HB3 -0.09 -0.00 -0.00 -0.04 3.93 3.80 2dcrA6 THR 91 H -0.09 0.04 -0.51 -0.55 8.28 7.18 2dcrA6 THR 91 HA -0.05 0.11 0.50 -0.75 4.39 4.20 2dcrA6 THR 91 HB -0.04 -0.02 0.04 -0.04 4.32 4.25 2dcrA6 THR 91 HG23 -0.05 -0.03 -0.03 -0.04 1.22 1.07 2dcrA6 GLN 92 H -0.11 0.32 -0.10 -0.55 8.47 8.03 2dcrA6 GLN 92 HA -0.18 0.07 0.35 -0.75 4.36 3.85 2dcrA6 GLN 92 HB2 -0.03 0.13 0.23 -0.04 2.15 2.44 2dcrA6 GLN 92 HB3 -0.06 -0.07 0.17 -0.04 2.02 2.02 2dcrA6 GLN 92 HG2 -0.06 0.02 -0.48 -0.04 2.40 1.83 2dcrA6 GLN 92 HG3 -0.01 -0.07 -0.09 -0.04 2.39 2.18 2dcrA6 GLN 92 HE21 -0.16 0.28 0.16 -0.04 6.97 7.21 2dcrA6 GLN 92 HE22 -0.43 0.35 0.25 -0.04 7.69 7.83 2dcrA6 GLN 93 H -0.12 0.06 -0.04 -0.55 8.47 7.83 2dcrA6 GLN 93 HA -0.07 0.10 0.45 -0.75 4.36 4.08 2dcrA6 GLN 93 HB2 -0.11 -0.04 0.16 -0.04 2.15 2.11 2dcrA6 GLN 93 HB3 -0.12 0.07 -0.11 -0.04 2.02 1.83 2dcrA6 GLN 93 HG2 -0.06 0.01 0.05 -0.04 2.40 2.36 2dcrA6 GLN 93 HG3 -0.05 0.02 -0.00 -0.04 2.39 2.31 2dcrA6 GLN 93 HE21 -0.02 0.02 0.04 -0.04 6.97 6.96 2dcrA6 GLN 93 HE22 -0.02 -0.06 0.06 -0.04 7.69 7.63 2dcrA6 PRO 94 HA -0.21 0.47 0.29 -0.51 4.44 4.48 2dcrA6 PRO 94 HB2 -0.13 -0.13 -0.25 -0.04 2.28 1.73 2dcrA6 PRO 94 HB3 -0.08 0.12 -0.03 -0.04 2.02 1.99 2dcrA6 PRO 94 HG2 -0.09 -0.05 -0.11 -0.04 2.03 1.74 2dcrA6 PRO 94 HG3 -0.05 0.06 -0.02 -0.04 2.03 1.97 2dcrA6 PRO 94 HD2 -0.08 0.01 0.16 -0.04 3.68 3.73 2dcrA6 PRO 94 HD3 -0.06 0.21 0.17 -0.04 3.65 3.92 2dcrA6 LEU 95 H -0.34 0.48 0.12 -0.55 8.37 8.08 2dcrA6 LEU 95 HA -0.32 0.09 0.50 -0.75 4.35 3.86 2dcrA6 LEU 95 HB2 -0.73 -0.08 -0.03 -0.04 1.64 0.76 2dcrA6 LEU 95 HB3 -0.71 -0.02 -0.01 -0.04 1.64 0.86 2dcrA6 LEU 95 HG -0.45 0.24 -0.34 -0.04 1.64 1.05 2dcrA6 LEU 95 HD13 -0.30 -0.02 -0.20 -0.04 0.93 0.37 2dcrA6 LEU 95 HD23 -0.34 -0.01 -0.26 -0.04 0.89 0.24 2dcrA6 THR 96 H -0.26 0.19 -0.02 -0.55 8.28 7.64 2dcrA6 THR 96 HA -0.17 0.24 0.34 -0.75 4.39 4.05 2dcrA6 THR 96 HB -0.23 0.26 0.18 -0.04 4.32 4.48 2dcrA6 THR 96 HG23 -0.32 -0.01 -0.08 -0.04 1.22 0.76 2dcrA6 LYS 97 H -0.07 0.27 0.08 -0.55 8.42 8.14 2dcrA6 LYS 97 HA -0.04 0.12 0.34 -0.75 4.32 3.99 2dcrA6 LYS 97 HB2 -0.04 0.04 0.13 -0.04 1.87 1.95 2dcrA6 LYS 97 HB3 -0.02 0.01 0.00 -0.04 1.79 1.74 2dcrA6 LYS 97 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 2dcrA6 LYS 97 HG3 -0.01 0.03 0.08 -0.04 1.46 1.52 2dcrA6 LYS 97 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 2dcrA6 LYS 97 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 2dcrA6 LYS 97 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2dcrA6 LYS 97 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2dcrA6 LYS 98 H -0.03 -0.08 -0.53 -0.55 8.42 7.22 2dcrA6 LYS 98 HA 0.02 0.18 0.74 -0.75 4.32 4.51 2dcrA6 LYS 98 HB2 0.03 -0.16 0.14 -0.04 1.87 1.84 2dcrA6 LYS 98 HB3 0.04 0.07 0.01 -0.04 1.79 1.86 2dcrA6 LYS 98 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 2dcrA6 LYS 98 HG3 0.01 0.05 -0.01 -0.04 1.46 1.48 2dcrA6 LYS 98 HD2 -0.01 -0.14 0.02 -0.04 1.69 1.52 2dcrA6 LYS 98 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 2dcrA6 LYS 98 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2dcrA6 LYS 98 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2dcrA6 SER 99 H 0.02 0.02 0.02 -0.55 8.46 7.97 2dcrA6 SER 99 HA 0.10 0.14 -0.07 -0.75 4.49 3.91 2dcrA6 SER 99 HB2 0.13 -0.05 0.04 -0.04 3.95 4.03 2dcrA6 SER 99 HB3 0.20 0.06 0.10 -0.04 3.93 4.26 2dcrA6 GLY 100 H -0.03 0.42 -0.34 -0.55 8.43 7.94 2dcrA6 GLY 100 HA2 -0.03 0.02 0.24 -0.51 4.01 3.73 2dcrA6 GLY 100 HA3 0.10 0.08 0.17 -0.51 4.01 3.85 2dcrA6 VAL 101 H -0.23 -0.05 -0.60 -0.55 8.24 6.81 2dcrA6 VAL 101 HA -2.24 0.05 0.39 -0.75 4.13 1.58 2dcrA6 VAL 101 HB -0.50 -0.14 -0.04 -0.04 2.12 1.39 2dcrA6 VAL 101 HG13 -0.59 0.02 -0.15 -0.04 0.97 0.21 2dcrA6 VAL 101 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.83 2dcrA6 VAL 102 H -1.96 0.15 0.18 -0.55 8.24 6.06 2dcrA6 VAL 102 HA -0.42 0.25 0.68 -0.75 4.13 3.89 2dcrA6 VAL 102 HB -0.25 0.03 -0.09 -0.04 2.12 1.76 2dcrA6 VAL 102 HG13 -0.04 0.05 -0.35 -0.04 0.97 0.59 2dcrA6 VAL 102 HG23 -0.21 0.01 -0.12 -0.04 0.95 0.58 2dcrA6 LEU 103 H -0.33 0.25 0.07 -0.55 8.37 7.80 2dcrA6 LEU 103 HA -0.07 0.11 0.75 -0.75 4.35 4.39 2dcrA6 LEU 103 HB2 -0.32 -0.01 -0.09 -0.04 1.64 1.18 2dcrA6 LEU 103 HB3 -0.58 -0.00 -0.08 -0.04 1.64 0.94 2dcrA6 LEU 103 HG -0.44 0.03 -0.14 -0.04 1.64 1.05 2dcrA6 LEU 103 HD13 -0.87 -0.00 -0.07 -0.04 0.93 -0.05 2dcrA6 LEU 103 HD23 -0.63 0.01 -0.25 -0.04 0.89 -0.02 2dcrA6 HIS 104 H 0.43 0.32 0.29 -0.55 8.41 8.91 2dcrA6 HIS 104 HA 0.12 0.21 0.88 -0.75 4.63 5.09 2dcrA6 HIS 104 HB2 0.20 -0.07 0.13 -0.04 3.26 3.48 2dcrA6 HIS 104 HB3 0.14 -0.01 -0.06 -0.04 3.20 3.22 2dcrA6 HIS 104 HD2 0.33 0.03 -0.22 -0.04 6.97 7.06 2dcrA6 HIS 104 HE1 0.17 -0.01 -0.04 -0.04 7.75 7.83 2dcrA6 ARG 105 H 0.32 0.63 0.23 -0.55 8.46 9.09 2dcrA6 ARG 105 HA 0.09 0.20 0.93 -0.75 4.34 4.81 2dcrA6 ARG 105 HB2 0.12 0.03 -0.28 -0.04 1.90 1.72 2dcrA6 ARG 105 HB3 0.07 -0.10 -0.20 -0.04 1.80 1.53 2dcrA6 ARG 105 HG2 0.06 -0.02 -0.10 -0.04 1.67 1.57 2dcrA6 ARG 105 HG3 0.02 -0.00 -0.06 -0.04 1.67 1.59 2dcrA6 ARG 105 HD2 0.07 0.06 0.08 -0.04 3.22 3.38 2dcrA6 ARG 105 HD3 0.06 0.00 -0.06 -0.04 3.22 3.18 2dcrA6 ALA 106 H -0.04 0.25 0.10 -0.55 8.40 8.17 2dcrA6 ALA 106 HA -0.65 0.24 0.99 -0.75 4.34 4.17 2dcrA6 ALA 106 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.38 2dcrA6 VAL 107 H -0.09 0.27 0.15 -0.55 8.24 8.02 2dcrA6 VAL 107 HA 0.04 0.10 0.47 -0.75 4.13 3.99 2dcrA6 VAL 107 HB 0.31 0.00 -0.03 -0.04 2.12 2.36 2dcrA6 VAL 107 HG13 0.07 0.02 -0.00 -0.04 0.97 1.01 2dcrA6 VAL 107 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 2dcrA6 PRO 108 HA -0.03 -0.05 0.40 -0.51 4.44 4.25 2dcrA6 PRO 108 HB2 -0.03 -0.02 0.06 -0.04 2.28 2.25 2dcrA6 PRO 108 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 2dcrA6 PRO 108 HG2 0.00 0.03 0.16 -0.04 2.03 2.18 2dcrA6 PRO 108 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 2dcrA6 PRO 108 HD2 0.04 0.07 0.19 -0.04 3.68 3.95 2dcrA6 PRO 108 HD3 0.03 0.22 0.32 -0.04 3.65 4.18 2dcrA6 SER 109 H -0.16 0.62 0.29 -0.55 8.46 8.66 2dcrA6 SER 109 HA -0.25 0.05 0.60 -0.75 4.49 4.14 2dcrA6 SER 109 HB2 -1.05 -0.04 -0.05 -0.04 3.95 2.76 2dcrA6 SER 109 HB3 -0.37 0.27 -0.06 -0.04 3.93 3.72 2dcrA6 GLY 110 H -0.12 -0.08 -0.05 -0.55 8.43 7.63 2dcrA6 GLY 110 HA2 -0.08 -0.06 0.34 -0.51 4.01 3.70 2dcrA6 GLY 110 HA3 -0.08 0.15 0.72 -0.51 4.01 4.29 2dcrA6 PRO 111 HA -0.08 0.23 0.31 -0.51 4.44 4.38 2dcrA6 PRO 111 HB2 0.01 0.08 0.09 -0.04 2.28 2.41 2dcrA6 PRO 111 HB3 -0.06 0.01 0.13 -0.04 2.02 2.06 2dcrA6 PRO 111 HG2 -0.02 -0.02 0.14 -0.04 2.03 2.10 2dcrA6 PRO 111 HG3 -0.03 -0.00 0.12 -0.04 2.03 2.08 2dcrA6 PRO 111 HD2 -0.05 0.12 0.24 -0.04 3.68 3.95 2dcrA6 PRO 111 HD3 -0.06 0.06 0.19 -0.04 3.65 3.80 2dcrA6 SER 112 H -0.03 0.04 -0.04 -0.55 8.46 7.88 2dcrA6 SER 112 HA 0.01 0.05 0.56 -0.75 4.49 4.35 2dcrA6 SER 112 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 2dcrA6 SER 112 HB3 -0.01 -0.00 -0.00 -0.04 3.93 3.87 2dcrA6 SER 113 H -0.01 0.24 0.25 -0.55 8.46 8.39 2dcrA6 SER 113 HA -0.07 0.14 0.49 -0.75 4.49 4.29 2dcrA6 SER 113 HB2 -0.23 -0.06 -0.13 -0.04 3.95 3.48 2dcrA6 SER 113 HB3 -0.20 -0.01 -0.23 -0.04 3.93 3.44 2dcrA6 GLY 114 H -0.05 0.36 0.03 -0.55 8.43 8.23 2dcrA6 GLY 114 HA2 -0.00 0.02 0.23 -0.51 4.01 3.74 2dcrA6 GLY 114 HA3 -0.01 0.16 0.34 -0.51 4.01 3.99