============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 28 1.000 41.889 48.009 -21.878 -99.200 -91.000 HIS 29 0.900 44.927 39.965 -23.319 -99.200 -91.000 HIS 32 0.900 32.967 40.780 -15.271 -99.200 -91.000 PHE 86 1.000 40.854 47.274 -10.173 -99.200 -91.000 PHE 91 1.000 31.927 48.200 -3.595 -99.200 -91.000 HIS 135 0.900 24.954 28.309 -21.215 -99.200 -91.000 TYR 142 0.840 22.643 34.085 -26.291 -99.200 -91.000 HIS 143 0.900 15.802 42.065 -25.736 -99.200 -91.000 PHE 146 1.000 15.550 45.491 -28.167 -99.200 -91.000 TYR 180 0.840 21.843 52.616 -11.965 -99.200 -91.000 HIS 181 0.900 17.691 56.055 -13.476 -99.200 -91.000 PHE 190 1.000 33.786 59.707 -5.169 -99.200 -91.000 TYR 191 0.840 33.805 56.899 -9.564 -99.200 -91.000 TRP 197 1.040 30.570 60.055 -15.945 -99.200 -91.000 TRP6 197 1.020 30.329 61.543 -17.780 -99.200 -91.000 TRP 210 1.040 34.972 46.958 -28.167 -99.200 -91.000 TRP6 210 1.020 35.787 46.959 -25.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvrA1 SER 1 HA 0.02 0.04 0.17 -0.75 4.49 3.96 1dvrA1 SER 1 HB2 0.01 -0.05 0.10 -0.04 3.95 3.98 1dvrA1 SER 1 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 1dvrA1 SER 2 H 0.04 0.14 0.10 -0.55 8.46 8.20 1dvrA1 SER 2 HA 0.07 0.14 0.50 -0.75 4.49 4.44 1dvrA1 SER 2 HB2 0.04 0.17 0.12 -0.04 3.95 4.25 1dvrA1 SER 2 HB3 0.04 -0.04 0.08 -0.04 3.93 3.97 1dvrA1 GLU 3 H 0.10 0.68 0.12 -0.55 8.60 8.94 1dvrA1 GLU 3 HA 0.24 0.16 0.85 -0.75 4.29 4.78 1dvrA1 GLU 3 HB2 0.06 -0.11 -0.03 -0.04 2.09 1.96 1dvrA1 GLU 3 HB3 0.11 -0.01 0.18 -0.04 1.99 2.24 1dvrA1 GLU 3 HG2 0.13 0.00 0.14 -0.04 2.34 2.56 1dvrA1 GLU 3 HG3 -0.08 0.16 0.16 -0.04 2.34 2.54 1dvrA1 SER 4 H 0.19 0.22 -0.38 -0.55 8.46 7.94 1dvrA1 SER 4 HA 0.11 0.22 0.70 -0.75 4.49 4.76 1dvrA1 SER 4 HB2 0.01 -0.10 -0.04 -0.04 3.95 3.78 1dvrA1 SER 4 HB3 0.02 0.21 0.10 -0.04 3.93 4.21 1dvrA1 ILE 5 H -0.13 0.30 0.03 -0.55 8.25 7.90 1dvrA1 ILE 5 HA -0.34 0.17 0.68 -0.75 4.18 3.94 1dvrA1 ILE 5 HB -1.61 0.09 -0.37 -0.04 1.89 -0.04 1dvrA1 ILE 5 HG12 -0.58 -0.08 -0.20 -0.04 1.49 0.59 1dvrA1 ILE 5 HG13 -0.42 -0.06 -0.26 -0.04 1.21 0.43 1dvrA1 ILE 5 HG23 -0.47 -0.02 -0.26 -0.04 0.93 0.14 1dvrA1 ILE 5 HD13 -0.42 0.02 -0.03 -0.04 0.88 0.41 1dvrA1 ARG 6 H -0.32 0.30 0.13 -0.55 8.46 8.02 1dvrA1 ARG 6 HA -0.97 0.03 0.92 -0.75 4.34 3.56 1dvrA1 ARG 6 HB2 -0.27 0.06 0.16 -0.04 1.90 1.81 1dvrA1 ARG 6 HB3 -0.62 -0.02 -0.02 -0.04 1.80 1.10 1dvrA1 ARG 6 HG2 -0.54 -0.06 0.01 -0.04 1.67 1.04 1dvrA1 ARG 6 HG3 -0.24 0.03 -0.26 -0.04 1.67 1.16 1dvrA1 ARG 6 HD2 0.15 0.04 -0.15 -0.04 3.22 3.21 1dvrA1 ARG 6 HD3 0.02 0.05 -0.12 -0.04 3.22 3.13 1dvrA1 MET 7 H -0.47 0.62 0.33 -0.55 8.47 8.40 1dvrA1 MET 7 HA -0.16 0.15 0.83 -0.75 4.52 4.58 1dvrA1 MET 7 HB2 -0.13 0.06 0.07 -0.04 2.15 2.11 1dvrA1 MET 7 HB3 -0.21 0.03 -0.14 -0.04 2.03 1.67 1dvrA1 MET 7 HG2 -0.21 0.03 -0.19 -0.04 2.63 2.22 1dvrA1 MET 7 HG3 -0.08 -0.10 -0.27 -0.04 2.56 2.07 1dvrA1 MET 7 HE3 -0.02 -0.02 -0.18 -0.04 2.10 1.85 1dvrA1 VAL 8 H -0.09 0.50 0.43 -0.55 8.24 8.53 1dvrA1 VAL 8 HA 0.08 0.22 0.95 -0.75 4.13 4.62 1dvrA1 VAL 8 HB -0.12 -0.07 0.21 -0.04 2.12 2.10 1dvrA1 VAL 8 HG13 0.11 0.01 -0.01 -0.04 0.97 1.04 1dvrA1 VAL 8 HG23 0.10 -0.01 -0.06 -0.04 0.95 0.94 1dvrA1 LEU 9 H 0.06 0.72 0.36 -0.55 8.37 8.97 1dvrA1 LEU 9 HA 0.03 0.21 0.96 -0.75 4.35 4.79 1dvrA1 LEU 9 HB2 0.07 0.02 -0.08 -0.04 1.64 1.61 1dvrA1 LEU 9 HB3 0.07 -0.11 0.18 -0.04 1.64 1.75 1dvrA1 LEU 9 HG 0.07 -0.06 -0.13 -0.04 1.64 1.48 1dvrA1 LEU 9 HD13 0.06 0.03 -0.04 -0.04 0.93 0.94 1dvrA1 LEU 9 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.88 1dvrA1 ILE 10 H 0.06 0.67 0.21 -0.55 8.25 8.64 1dvrA1 ILE 10 HA 0.13 0.11 1.06 -0.75 4.18 4.73 1dvrA1 ILE 10 HB 0.23 -0.03 0.04 -0.04 1.89 2.08 1dvrA1 ILE 10 HG12 0.14 0.14 -0.19 -0.04 1.49 1.53 1dvrA1 ILE 10 HG13 0.23 -0.06 -0.20 -0.04 1.21 1.14 1dvrA1 ILE 10 HG23 0.16 -0.00 -0.20 -0.04 0.93 0.84 1dvrA1 ILE 10 HD13 0.30 -0.00 -0.20 -0.04 0.88 0.94 1dvrA1 GLY 11 H 0.16 0.21 0.17 -0.55 8.43 8.43 1dvrA1 GLY 11 HA2 0.12 0.11 0.41 -0.51 4.01 4.14 1dvrA1 GLY 11 HA3 0.03 0.07 0.56 -0.51 4.01 4.15 1dvrA1 PRO 12 HA -1.15 0.07 0.39 -0.51 4.44 3.23 1dvrA1 PRO 12 HB2 -0.18 0.07 -0.04 -0.04 2.28 2.09 1dvrA1 PRO 12 HB3 -0.42 0.02 0.13 -0.04 2.02 1.70 1dvrA1 PRO 12 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 1dvrA1 PRO 12 HG3 -0.18 0.01 0.11 -0.04 2.03 1.92 1dvrA1 PRO 12 HD2 -0.07 0.15 0.19 -0.04 3.68 3.91 1dvrA1 PRO 12 HD3 0.02 0.17 0.30 -0.04 3.65 4.10 1dvrA1 PRO 13 HA -0.05 -0.01 0.57 -0.51 4.44 4.44 1dvrA1 PRO 13 HB2 -0.02 0.08 0.02 -0.04 2.28 2.32 1dvrA1 PRO 13 HB3 -0.03 0.04 0.14 -0.04 2.02 2.14 1dvrA1 PRO 13 HG2 -0.07 0.03 0.08 -0.04 2.03 2.03 1dvrA1 PRO 13 HG3 -0.04 0.06 0.07 -0.04 2.03 2.09 1dvrA1 PRO 13 HD2 -0.33 0.06 0.25 -0.04 3.68 3.61 1dvrA1 PRO 13 HD3 -0.17 0.15 0.18 -0.04 3.65 3.76 1dvrA1 GLY 14 H -0.00 0.09 0.15 -0.55 8.43 8.13 1dvrA1 GLY 14 HA2 0.05 0.06 0.20 -0.51 4.01 3.80 1dvrA1 GLY 14 HA3 0.03 0.17 0.46 -0.51 4.01 4.16 1dvrA1 ALA 15 H -0.03 0.34 -0.34 -0.55 8.40 7.83 1dvrA1 ALA 15 HA -0.01 0.12 0.37 -0.75 4.34 4.06 1dvrA1 ALA 15 HB3 -0.03 -0.02 -0.10 -0.04 1.41 1.22 1dvrA1 GLY 16 H 0.01 -0.10 -0.05 -0.55 8.43 7.75 1dvrA1 GLY 16 HA2 0.02 -0.00 0.16 -0.51 4.01 3.67 1dvrA1 GLY 16 HA3 0.02 0.40 0.94 -0.51 4.01 4.86 1dvrA1 LYS 17 H 0.02 0.05 0.03 -0.55 8.42 7.97 1dvrA1 LYS 17 HA 0.06 0.15 0.27 -0.75 4.32 4.04 1dvrA1 LYS 17 HB2 0.05 -0.07 0.07 -0.04 1.87 1.88 1dvrA1 LYS 17 HB3 0.08 0.08 -0.04 -0.04 1.79 1.87 1dvrA1 LYS 17 HG2 0.05 0.07 -0.20 -0.04 1.46 1.34 1dvrA1 LYS 17 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.29 1dvrA1 LYS 17 HD2 0.07 0.09 -0.01 -0.04 1.69 1.79 1dvrA1 LYS 17 HD3 0.05 0.03 -0.06 -0.04 1.68 1.65 1dvrA1 LYS 17 HE2 0.04 -0.10 -0.01 -0.04 2.99 2.88 1dvrA1 LYS 17 HE3 0.05 -0.03 0.01 -0.04 2.99 2.97 1dvrA1 GLY 18 H 0.03 0.03 -0.12 -0.55 8.43 7.83 1dvrA1 GLY 18 HA2 0.03 0.12 0.40 -0.51 4.01 4.05 1dvrA1 GLY 18 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 1dvrA1 THR 19 H -0.01 0.02 -0.36 -0.55 8.28 7.38 1dvrA1 THR 19 HA -0.08 0.10 0.50 -0.75 4.39 4.16 1dvrA1 THR 19 HB -0.01 0.06 0.06 -0.04 4.32 4.39 1dvrA1 THR 19 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 1dvrA1 GLN 20 H -0.00 0.35 -0.16 -0.55 8.47 8.11 1dvrA1 GLN 20 HA -0.09 0.10 0.69 -0.75 4.36 4.30 1dvrA1 GLN 20 HB2 0.08 0.07 0.01 -0.04 2.15 2.27 1dvrA1 GLN 20 HB3 0.17 -0.05 -0.04 -0.04 2.02 2.06 1dvrA1 GLN 20 HG2 0.05 0.10 -0.04 -0.04 2.40 2.47 1dvrA1 GLN 20 HG3 0.12 -0.01 -0.12 -0.04 2.39 2.34 1dvrA1 GLN 20 HE21 0.08 0.04 -0.03 -0.04 6.97 7.02 1dvrA1 GLN 20 HE22 0.05 0.03 -0.06 -0.04 7.69 7.68 1dvrA1 ALA 21 H -0.01 0.40 -0.11 -0.55 8.40 8.14 1dvrA1 ALA 21 HA 0.07 -0.01 0.31 -0.75 4.34 3.95 1dvrA1 ALA 21 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 1dvrA1 PRO 22 HA -0.14 0.12 0.61 -0.51 4.44 4.52 1dvrA1 PRO 22 HB2 -0.16 0.02 -0.04 -0.04 2.28 2.06 1dvrA1 PRO 22 HB3 -0.14 0.03 0.04 -0.04 2.02 1.91 1dvrA1 PRO 22 HG2 -0.18 0.09 -0.05 -0.04 2.03 1.85 1dvrA1 PRO 22 HG3 -0.14 0.03 0.01 -0.04 2.03 1.89 1dvrA1 PRO 22 HD2 -0.13 0.07 -0.39 -0.04 3.68 3.19 1dvrA1 PRO 22 HD3 -0.19 0.12 -0.04 -0.04 3.65 3.50 1dvrA1 ASN 23 H -0.36 0.46 -0.24 -0.55 8.53 7.84 1dvrA1 ASN 23 HA -0.57 0.06 0.43 -0.75 4.76 3.92 1dvrA1 ASN 23 HB2 -1.52 0.10 0.15 -0.04 2.88 1.57 1dvrA1 ASN 23 HB3 -2.93 -0.02 -0.01 -0.04 2.79 -0.21 1dvrA1 ASN 23 HD21 -0.41 -0.01 0.02 -0.04 7.03 6.59 1dvrA1 ASN 23 HD22 -0.58 -0.02 0.07 -0.04 7.74 7.16 1dvrA1 LEU 24 H -0.21 0.38 -0.10 -0.55 8.37 7.89 1dvrA1 LEU 24 HA 0.51 0.03 0.26 -0.75 4.35 4.40 1dvrA1 LEU 24 HB2 0.15 0.16 -0.02 -0.04 1.64 1.88 1dvrA1 LEU 24 HB3 0.29 0.01 -0.16 -0.04 1.64 1.74 1dvrA1 LEU 24 HG 0.56 -0.01 -0.07 -0.04 1.64 2.08 1dvrA1 LEU 24 HD13 0.18 -0.02 -0.17 -0.04 0.93 0.89 1dvrA1 LEU 24 HD23 0.43 0.00 -0.13 -0.04 0.89 1.16 1dvrA1 GLN 25 H -0.05 0.18 -0.73 -0.55 8.47 7.32 1dvrA1 GLN 25 HA 0.08 0.04 0.39 -0.75 4.36 4.11 1dvrA1 GLN 25 HB2 -0.06 0.13 0.11 -0.04 2.15 2.29 1dvrA1 GLN 25 HB3 0.01 0.01 -0.06 -0.04 2.02 1.94 1dvrA1 GLN 25 HG2 0.08 0.04 -0.14 -0.04 2.40 2.33 1dvrA1 GLN 25 HG3 -0.01 0.34 0.00 -0.04 2.39 2.68 1dvrA1 GLN 25 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.86 1dvrA1 GLN 25 HE22 0.04 0.15 -0.02 -0.04 7.69 7.82 1dvrA1 GLU 26 H -0.15 0.42 -0.12 -0.55 8.60 8.20 1dvrA1 GLU 26 HA -0.12 0.03 0.47 -0.75 4.29 3.92 1dvrA1 GLU 26 HB2 -0.22 0.08 0.29 -0.04 2.09 2.20 1dvrA1 GLU 26 HB3 -0.15 -0.02 -0.02 -0.04 1.99 1.76 1dvrA1 GLU 26 HG2 -0.12 0.04 0.05 -0.04 2.34 2.28 1dvrA1 GLU 26 HG3 -0.11 -0.07 0.02 -0.04 2.34 2.13 1dvrA1 ARG 27 H -0.17 0.66 0.02 -0.55 8.46 8.42 1dvrA1 ARG 27 HA -0.27 0.01 0.30 -0.75 4.34 3.62 1dvrA1 ARG 27 HB2 0.13 -0.08 0.02 -0.04 1.90 1.93 1dvrA1 ARG 27 HB3 -0.16 -0.00 0.01 -0.04 1.80 1.61 1dvrA1 ARG 27 HG2 -0.29 -0.09 -0.10 -0.04 1.67 1.14 1dvrA1 ARG 27 HG3 -1.66 0.09 -0.26 -0.04 1.67 -0.20 1dvrA1 ARG 27 HD2 -0.17 -0.04 0.01 -0.04 3.22 2.98 1dvrA1 ARG 27 HD3 -0.19 -0.08 -0.06 -0.04 3.22 2.86 1dvrA1 PHE 28 H -0.09 0.31 -0.39 -0.55 8.34 7.62 1dvrA1 PHE 28 HA -0.05 0.26 0.70 -0.75 4.62 4.77 1dvrA1 PHE 28 HB2 0.01 0.07 -0.08 -0.04 3.15 3.10 1dvrA1 PHE 28 HB3 0.00 -0.05 -0.19 -0.04 3.06 2.79 1dvrA1 PHE 28 HD2 0.04 0.02 -0.28 -0.04 7.28 7.03 1dvrA1 PHE 28 HE2 0.02 0.05 -0.15 -0.04 7.38 7.25 1dvrA1 PHE 28 HZ -0.05 -0.06 -0.15 -0.04 7.32 7.02 1dvrA1 HIS 29 H -0.17 0.42 -0.20 -0.55 8.41 7.91 1dvrA1 HIS 29 HA 0.05 0.09 0.37 -0.75 4.63 4.39 1dvrA1 HIS 29 HB2 0.07 0.24 -0.01 -0.04 3.26 3.52 1dvrA1 HIS 29 HB3 0.04 -0.13 0.21 -0.04 3.20 3.28 1dvrA1 HIS 29 HD2 0.03 0.05 -0.13 -0.04 6.97 6.88 1dvrA1 HIS 29 HE1 -0.01 -0.15 0.03 -0.04 7.75 7.57 1dvrA1 ALA 30 H 0.16 -0.03 -0.38 -0.55 8.40 7.61 1dvrA1 ALA 30 HA 0.12 0.22 0.67 -0.75 4.34 4.60 1dvrA1 ALA 30 HB3 0.09 -0.00 -0.38 -0.04 1.41 1.08 1dvrA1 ALA 31 H 0.13 0.44 0.14 -0.55 8.40 8.57 1dvrA1 ALA 31 HA 0.12 0.15 0.72 -0.75 4.34 4.57 1dvrA1 ALA 31 HB3 0.10 -0.02 -0.18 -0.04 1.41 1.28 1dvrA1 HIS 32 H 0.18 0.19 0.11 -0.55 8.41 8.34 1dvrA1 HIS 32 HA 0.07 0.19 0.73 -0.75 4.63 4.86 1dvrA1 HIS 32 HB2 0.04 0.07 0.01 -0.04 3.26 3.34 1dvrA1 HIS 32 HB3 0.03 -0.03 0.15 -0.04 3.20 3.31 1dvrA1 HIS 32 HD2 0.04 0.04 -0.06 -0.04 6.97 6.95 1dvrA1 HIS 32 HE1 0.02 -0.06 -0.09 -0.04 7.75 7.57 1dvrA1 LEU 33 H -0.07 0.79 0.22 -0.55 8.37 8.76 1dvrA1 LEU 33 HA -0.05 0.16 0.93 -0.75 4.35 4.63 1dvrA1 LEU 33 HB2 0.00 -0.03 0.11 -0.04 1.64 1.68 1dvrA1 LEU 33 HB3 -0.07 -0.06 -0.06 -0.04 1.64 1.41 1dvrA1 LEU 33 HG 0.09 0.04 -0.32 -0.04 1.64 1.41 1dvrA1 LEU 33 HD13 -0.18 0.01 -0.10 -0.04 0.93 0.61 1dvrA1 LEU 33 HD23 -0.02 0.04 -0.19 -0.04 0.89 0.68 1dvrA1 ALA 34 H -0.07 0.29 0.04 -0.55 8.40 8.11 1dvrA1 ALA 34 HA -0.08 0.39 0.94 -0.75 4.34 4.84 1dvrA1 ALA 34 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 1dvrA1 THR 35 H -0.02 0.41 0.05 -0.55 8.28 8.17 1dvrA1 THR 35 HA -0.11 0.05 0.36 -0.75 4.39 3.94 1dvrA1 THR 35 HB -0.17 -0.05 0.02 -0.04 4.32 4.09 1dvrA1 THR 35 HG23 -0.34 0.02 -0.07 -0.04 1.22 0.79 1dvrA1 GLY 36 H 0.00 0.17 -0.15 -0.55 8.43 7.90 1dvrA1 GLY 36 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 1dvrA1 GLY 36 HA3 0.01 0.09 0.29 -0.51 4.01 3.88 1dvrA1 ASP 37 H -0.00 0.13 -0.23 -0.55 8.40 7.75 1dvrA1 ASP 37 HA -0.00 0.05 0.38 -0.75 4.63 4.31 1dvrA1 ASP 37 HB2 0.01 0.03 0.11 -0.04 2.71 2.81 1dvrA1 ASP 37 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 1dvrA1 MET 38 H -0.04 0.38 -0.22 -0.55 8.47 8.05 1dvrA1 MET 38 HA -0.03 0.07 0.41 -0.75 4.52 4.21 1dvrA1 MET 38 HB2 -0.07 0.07 0.06 -0.04 2.15 2.16 1dvrA1 MET 38 HB3 -0.09 -0.01 0.16 -0.04 2.03 2.06 1dvrA1 MET 38 HG2 -0.08 -0.02 -0.13 -0.04 2.63 2.35 1dvrA1 MET 38 HG3 -0.06 0.04 -0.00 -0.04 2.56 2.49 1dvrA1 MET 38 HE3 -0.08 -0.00 -0.14 -0.04 2.10 1.84 1dvrA1 LEU 39 H -0.05 0.65 0.00 -0.55 8.37 8.43 1dvrA1 LEU 39 HA -0.04 -0.04 0.32 -0.75 4.35 3.83 1dvrA1 LEU 39 HB2 -0.05 0.03 0.10 -0.04 1.64 1.68 1dvrA1 LEU 39 HB3 -0.02 0.16 0.20 -0.04 1.64 1.93 1dvrA1 LEU 39 HG -0.02 -0.01 -0.14 -0.04 1.64 1.42 1dvrA1 LEU 39 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 1dvrA1 LEU 39 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1dvrA1 ARG 40 H -0.02 0.51 -0.04 -0.55 8.46 8.36 1dvrA1 ARG 40 HA -0.01 -0.03 0.34 -0.75 4.34 3.89 1dvrA1 ARG 40 HB2 -0.01 0.09 0.11 -0.04 1.90 2.05 1dvrA1 ARG 40 HB3 -0.01 0.01 -0.00 -0.04 1.80 1.76 1dvrA1 ARG 40 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.64 1dvrA1 ARG 40 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.66 1dvrA1 ARG 40 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1dvrA1 ARG 40 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1dvrA1 SER 41 H -0.02 0.44 -0.53 -0.55 8.46 7.81 1dvrA1 SER 41 HA -0.01 0.04 0.50 -0.75 4.49 4.27 1dvrA1 SER 41 HB2 -0.01 0.04 0.11 -0.04 3.95 4.06 1dvrA1 SER 41 HB3 -0.02 0.13 0.18 -0.04 3.93 4.19 1dvrA1 GLN 42 H -0.02 0.57 0.06 -0.55 8.47 8.53 1dvrA1 GLN 42 HA -0.02 0.04 0.44 -0.75 4.36 4.07 1dvrA1 GLN 42 HB2 -0.03 0.16 0.14 -0.04 2.15 2.38 1dvrA1 GLN 42 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.96 1dvrA1 GLN 42 HG2 -0.03 -0.02 -0.07 -0.04 2.40 2.23 1dvrA1 GLN 42 HG3 -0.02 -0.25 -0.04 -0.04 2.39 2.04 1dvrA1 GLN 42 HE21 -0.02 0.11 -0.02 -0.04 6.97 7.00 1dvrA1 GLN 42 HE22 -0.02 -0.18 0.01 -0.04 7.69 7.46 1dvrA1 ILE 43 H -0.02 0.66 -0.02 -0.55 8.25 8.32 1dvrA1 ILE 43 HA -0.01 -0.17 0.32 -0.75 4.18 3.57 1dvrA1 ILE 43 HB -0.01 0.12 0.12 -0.04 1.89 2.07 1dvrA1 ILE 43 HG12 -0.01 0.12 0.08 -0.04 1.49 1.65 1dvrA1 ILE 43 HG13 -0.01 -0.03 0.06 -0.04 1.21 1.18 1dvrA1 ILE 43 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 1dvrA1 ILE 43 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 1dvrA1 ALA 44 H -0.01 0.46 -0.24 -0.55 8.40 8.06 1dvrA1 ALA 44 HA -0.01 0.02 0.39 -0.75 4.34 3.99 1dvrA1 ALA 44 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1dvrA1 LYS 45 H -0.01 0.40 -0.36 -0.55 8.42 7.90 1dvrA1 LYS 45 HA -0.01 0.12 0.71 -0.75 4.32 4.40 1dvrA1 LYS 45 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 1dvrA1 LYS 45 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.78 1dvrA1 LYS 45 HG2 -0.01 0.23 0.06 -0.04 1.46 1.70 1dvrA1 LYS 45 HG3 -0.01 -0.08 0.01 -0.04 1.46 1.34 1dvrA1 LYS 45 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 1dvrA1 LYS 45 HD3 -0.00 0.06 -0.02 -0.04 1.68 1.67 1dvrA1 LYS 45 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1dvrA1 LYS 45 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1dvrA1 GLY 46 H -0.01 0.35 -0.22 -0.55 8.43 8.01 1dvrA1 GLY 46 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 1dvrA1 GLY 46 HA3 -0.01 0.09 0.46 -0.51 4.01 4.04 1dvrA1 THR 47 H -0.01 0.19 0.02 -0.55 8.28 7.92 1dvrA1 THR 47 HA -0.01 0.26 0.61 -0.75 4.39 4.49 1dvrA1 THR 47 HB -0.01 -0.09 0.13 -0.04 4.32 4.31 1dvrA1 THR 47 HG23 -0.01 0.07 -0.05 -0.04 1.22 1.19 1dvrA1 GLN 48 H -0.01 0.24 0.16 -0.55 8.47 8.31 1dvrA1 GLN 48 HA -0.01 0.16 0.42 -0.75 4.36 4.17 1dvrA1 GLN 48 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.16 1dvrA1 GLN 48 HB3 -0.01 0.02 0.02 -0.04 2.02 2.00 1dvrA1 GLN 48 HG2 -0.01 0.04 0.03 -0.04 2.40 2.42 1dvrA1 GLN 48 HG3 -0.01 0.05 0.04 -0.04 2.39 2.44 1dvrA1 GLN 48 HE21 -0.01 0.05 0.03 -0.04 6.97 7.01 1dvrA1 GLN 48 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1dvrA1 LEU 49 H -0.01 0.12 -0.17 -0.55 8.37 7.76 1dvrA1 LEU 49 HA -0.01 0.08 0.42 -0.75 4.35 4.08 1dvrA1 LEU 49 HB2 -0.02 0.02 0.03 -0.04 1.64 1.62 1dvrA1 LEU 49 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.54 1dvrA1 LEU 49 HG -0.02 -0.01 -0.03 -0.04 1.64 1.54 1dvrA1 LEU 49 HD13 -0.03 0.04 -0.12 -0.04 0.93 0.77 1dvrA1 LEU 49 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1dvrA1 GLY 50 H -0.01 0.05 -0.38 -0.55 8.43 7.54 1dvrA1 GLY 50 HA2 -0.02 0.00 0.20 -0.51 4.01 3.69 1dvrA1 GLY 50 HA3 -0.01 0.20 -0.10 -0.51 4.01 3.59 1dvrA1 LEU 51 H -0.01 0.69 -0.26 -0.55 8.37 8.25 1dvrA1 LEU 51 HA -0.01 0.05 0.24 -0.75 4.35 3.88 1dvrA1 LEU 51 HB2 -0.01 0.11 0.02 -0.04 1.64 1.72 1dvrA1 LEU 51 HB3 -0.01 0.09 0.14 -0.04 1.64 1.82 1dvrA1 LEU 51 HG -0.00 -0.03 -0.19 -0.04 1.64 1.38 1dvrA1 LEU 51 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1dvrA1 LEU 51 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 1dvrA1 GLU 52 H -0.01 0.52 -0.18 -0.55 8.60 8.39 1dvrA1 GLU 52 HA -0.01 0.07 0.38 -0.75 4.29 3.99 1dvrA1 GLU 52 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 1dvrA1 GLU 52 HB3 -0.01 -0.10 -0.04 -0.04 1.99 1.80 1dvrA1 GLU 52 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.28 1dvrA1 GLU 52 HG3 -0.01 0.07 0.03 -0.04 2.34 2.40 1dvrA1 ALA 53 H -0.01 0.66 -0.12 -0.55 8.40 8.38 1dvrA1 ALA 53 HA -0.01 -0.09 0.51 -0.75 4.34 4.01 1dvrA1 ALA 53 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 1dvrA1 LYS 54 H -0.01 0.74 -0.10 -0.55 8.42 8.50 1dvrA1 LYS 54 HA -0.00 -0.05 0.34 -0.75 4.32 3.85 1dvrA1 LYS 54 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 1dvrA1 LYS 54 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1dvrA1 LYS 54 HG2 -0.01 0.14 0.02 -0.04 1.46 1.57 1dvrA1 LYS 54 HG3 -0.00 0.01 -0.27 -0.04 1.46 1.15 1dvrA1 LYS 54 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 1dvrA1 LYS 54 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 1dvrA1 LYS 54 HE2 -0.01 -0.09 -0.14 -0.04 2.99 2.71 1dvrA1 LYS 54 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1dvrA1 LYS 55 H -0.00 0.15 -0.84 -0.55 8.42 7.17 1dvrA1 LYS 55 HA -0.00 0.15 0.74 -0.75 4.32 4.45 1dvrA1 LYS 55 HB2 -0.00 0.06 0.17 -0.04 1.87 2.06 1dvrA1 LYS 55 HB3 -0.00 -0.05 -0.03 -0.04 1.79 1.67 1dvrA1 LYS 55 HG2 -0.00 0.08 -0.09 -0.04 1.46 1.40 1dvrA1 LYS 55 HG3 -0.00 -0.07 -0.07 -0.04 1.46 1.27 1dvrA1 LYS 55 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 1dvrA1 LYS 55 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1dvrA1 LYS 55 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 1dvrA1 LYS 55 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1dvrA1 ILE 56 H -0.00 0.45 0.03 -0.55 8.25 8.18 1dvrA1 ILE 56 HA -0.00 0.07 0.26 -0.75 4.18 3.76 1dvrA1 ILE 56 HB -0.00 -0.06 0.15 -0.04 1.89 1.94 1dvrA1 ILE 56 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.48 1dvrA1 ILE 56 HG13 -0.00 0.53 0.23 -0.04 1.21 1.92 1dvrA1 ILE 56 HG23 0.00 -0.03 -0.32 -0.04 0.93 0.54 1dvrA1 ILE 56 HD13 -0.00 -0.06 0.03 -0.04 0.88 0.80 1dvrA1 MET 57 H -0.00 0.40 -0.01 -0.55 8.47 8.32 1dvrA1 MET 57 HA 0.00 0.03 0.42 -0.75 4.52 4.22 1dvrA1 MET 57 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 1dvrA1 MET 57 HB3 0.00 -0.08 0.04 -0.04 2.03 1.96 1dvrA1 MET 57 HG2 -0.00 0.21 0.06 -0.04 2.63 2.86 1dvrA1 MET 57 HG3 -0.00 -0.06 -0.02 -0.04 2.56 2.44 1dvrA1 MET 57 HE3 0.01 -0.02 0.01 -0.04 2.10 2.05 1dvrA1 ASP 58 H -0.00 0.19 -0.44 -0.55 8.40 7.60 1dvrA1 ASP 58 HA 0.00 -0.00 0.36 -0.75 4.63 4.23 1dvrA1 ASP 58 HB2 -0.00 -0.12 0.10 -0.04 2.71 2.66 1dvrA1 ASP 58 HB3 -0.00 0.53 0.03 -0.04 2.70 3.22 1dvrA1 GLN 59 H 0.00 0.16 -1.28 -0.55 8.47 6.80 1dvrA1 GLN 59 HA 0.00 0.10 0.70 -0.75 4.36 4.41 1dvrA1 GLN 59 HB2 -0.00 0.15 -0.02 -0.04 2.15 2.24 1dvrA1 GLN 59 HB3 0.00 0.05 0.14 -0.04 2.02 2.16 1dvrA1 GLN 59 HG2 0.00 -0.06 0.04 -0.04 2.40 2.34 1dvrA1 GLN 59 HG3 0.00 -0.04 0.09 -0.04 2.39 2.40 1dvrA1 GLN 59 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1dvrA1 GLN 59 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1dvrA1 GLY 60 H 0.00 0.19 -0.16 -0.55 8.43 7.92 1dvrA1 GLY 60 HA2 0.00 -0.01 0.35 -0.51 4.01 3.85 1dvrA1 GLY 60 HA3 0.00 -0.05 0.34 -0.51 4.01 3.79 1dvrA1 GLY 61 H 0.00 0.13 0.02 -0.55 8.43 8.04 1dvrA1 GLY 61 HA2 0.00 0.19 0.89 -0.51 4.01 4.58 1dvrA1 GLY 61 HA3 0.00 0.11 0.09 -0.51 4.01 3.70 1dvrA1 LEU 62 H 0.00 0.20 0.08 -0.55 8.37 8.11 1dvrA1 LEU 62 HA 0.01 0.12 0.80 -0.75 4.35 4.52 1dvrA1 LEU 62 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 1dvrA1 LEU 62 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 1dvrA1 LEU 62 HG 0.01 0.03 -0.16 -0.04 1.64 1.47 1dvrA1 LEU 62 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1dvrA1 LEU 62 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1dvrA1 VAL 63 H 0.01 0.19 0.08 -0.55 8.24 7.97 1dvrA1 VAL 63 HA 0.00 0.02 0.47 -0.75 4.13 3.87 1dvrA1 VAL 63 HB 0.01 0.02 0.15 -0.04 2.12 2.26 1dvrA1 VAL 63 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 1dvrA1 VAL 63 HG23 -0.00 0.03 0.07 -0.04 0.95 1.01 1dvrA1 SER 64 H 0.01 0.20 0.24 -0.55 8.46 8.36 1dvrA1 SER 64 HA 0.01 0.16 0.35 -0.75 4.49 4.26 1dvrA1 SER 64 HB2 0.01 -0.15 0.09 -0.04 3.95 3.86 1dvrA1 SER 64 HB3 0.01 -0.23 0.25 -0.04 3.93 3.92 1dvrA1 ASP 65 H 0.03 -0.24 0.09 -0.55 8.40 7.73 1dvrA1 ASP 65 HA 0.11 0.14 0.45 -0.75 4.63 4.58 1dvrA1 ASP 65 HB2 0.02 -0.04 -0.16 -0.04 2.71 2.49 1dvrA1 ASP 65 HB3 0.04 0.02 -0.05 -0.04 2.70 2.67 1dvrA1 ASP 66 H 0.02 0.22 0.17 -0.55 8.40 8.27 1dvrA1 ASP 66 HA 0.02 0.16 0.42 -0.75 4.63 4.48 1dvrA1 ASP 66 HB2 0.01 -0.00 0.11 -0.04 2.71 2.78 1dvrA1 ASP 66 HB3 0.01 0.12 0.05 -0.04 2.70 2.84 1dvrA1 ILE 67 H 0.00 -0.06 -0.03 -0.55 8.25 7.61 1dvrA1 ILE 67 HA -0.02 0.14 0.27 -0.75 4.18 3.82 1dvrA1 ILE 67 HB -0.01 -0.04 -0.10 -0.04 1.89 1.70 1dvrA1 ILE 67 HG12 -0.01 0.09 -0.01 -0.04 1.49 1.52 1dvrA1 ILE 67 HG13 -0.00 -0.12 0.05 -0.04 1.21 1.09 1dvrA1 ILE 67 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.80 1dvrA1 ILE 67 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 1dvrA1 MET 68 H -0.01 -0.03 -0.68 -0.55 8.47 7.20 1dvrA1 MET 68 HA -0.16 0.08 0.29 -0.75 4.52 3.98 1dvrA1 MET 68 HB2 0.02 0.23 0.18 -0.04 2.15 2.53 1dvrA1 MET 68 HB3 -0.55 0.01 -0.02 -0.04 2.03 1.43 1dvrA1 MET 68 HG2 0.01 -0.12 -0.13 -0.04 2.63 2.34 1dvrA1 MET 68 HG3 0.14 0.04 -0.01 -0.04 2.56 2.69 1dvrA1 MET 68 HE3 0.08 0.03 -0.03 -0.04 2.10 2.14 1dvrA1 VAL 69 H -0.00 0.47 0.10 -0.55 8.24 8.26 1dvrA1 VAL 69 HA -0.08 0.05 0.40 -0.75 4.13 3.74 1dvrA1 VAL 69 HB 0.03 0.01 0.12 -0.04 2.12 2.23 1dvrA1 VAL 69 HG13 0.03 0.04 -0.11 -0.04 0.97 0.89 1dvrA1 VAL 69 HG23 0.19 0.03 0.01 -0.04 0.95 1.14 1dvrA1 ASN 70 H -0.03 0.60 -0.18 -0.55 8.53 8.37 1dvrA1 ASN 70 HA -0.03 0.06 0.37 -0.75 4.76 4.41 1dvrA1 ASN 70 HB2 -0.03 0.07 0.01 -0.04 2.88 2.89 1dvrA1 ASN 70 HB3 -0.03 -0.02 -0.06 -0.04 2.79 2.64 1dvrA1 ASN 70 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.96 1dvrA1 ASN 70 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 1dvrA1 MET 71 H -0.08 0.36 -0.44 -0.55 8.47 7.76 1dvrA1 MET 71 HA -0.06 0.04 0.63 -0.75 4.52 4.38 1dvrA1 MET 71 HB2 -0.08 0.36 0.23 -0.04 2.15 2.62 1dvrA1 MET 71 HB3 -0.12 0.01 0.06 -0.04 2.03 1.93 1dvrA1 MET 71 HG2 -0.07 0.01 -0.03 -0.04 2.63 2.50 1dvrA1 MET 71 HG3 -0.05 -0.07 0.00 -0.04 2.56 2.40 1dvrA1 MET 71 HE3 -0.04 -0.01 -0.13 -0.04 2.10 1.87 1dvrA1 ILE 72 H -0.14 0.45 -0.07 -0.55 8.25 7.94 1dvrA1 ILE 72 HA -0.16 0.02 0.45 -0.75 4.18 3.74 1dvrA1 ILE 72 HB -0.15 0.13 0.21 -0.04 1.89 2.05 1dvrA1 ILE 72 HG12 -0.25 -0.02 -0.05 -0.04 1.49 1.14 1dvrA1 ILE 72 HG13 -0.30 0.01 -0.04 -0.04 1.21 0.84 1dvrA1 ILE 72 HG23 -0.22 0.01 -0.17 -0.04 0.93 0.50 1dvrA1 ILE 72 HD13 -0.51 -0.03 -0.13 -0.04 0.88 0.16 1dvrA1 LYS 73 H -0.09 0.69 0.05 -0.55 8.42 8.52 1dvrA1 LYS 73 HA -0.08 0.06 0.38 -0.75 4.32 3.93 1dvrA1 LYS 73 HB2 -0.04 0.04 0.08 -0.04 1.87 1.90 1dvrA1 LYS 73 HB3 -0.04 0.08 0.06 -0.04 1.79 1.84 1dvrA1 LYS 73 HG2 -0.03 0.00 -0.03 -0.04 1.46 1.37 1dvrA1 LYS 73 HG3 -0.02 0.03 0.01 -0.04 1.46 1.43 1dvrA1 LYS 73 HD2 -0.01 0.05 -0.04 -0.04 1.69 1.66 1dvrA1 LYS 73 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 1dvrA1 LYS 73 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 1dvrA1 LYS 73 HE3 -0.01 0.03 -0.08 -0.04 2.99 2.88 1dvrA1 ASP 74 H -0.06 0.20 -0.66 -0.55 8.40 7.33 1dvrA1 ASP 74 HA -0.03 0.04 0.41 -0.75 4.63 4.29 1dvrA1 ASP 74 HB2 -0.04 0.02 0.12 -0.04 2.71 2.78 1dvrA1 ASP 74 HB3 -0.05 0.17 0.09 -0.04 2.70 2.86 1dvrA1 GLU 75 H -0.08 0.28 -0.27 -0.55 8.60 7.99 1dvrA1 GLU 75 HA -0.04 -0.01 0.38 -0.75 4.29 3.86 1dvrA1 GLU 75 HB2 -0.12 0.23 0.26 -0.04 2.09 2.41 1dvrA1 GLU 75 HB3 -0.08 -0.02 -0.05 -0.04 1.99 1.80 1dvrA1 GLU 75 HG2 -0.08 0.12 0.08 -0.04 2.34 2.42 1dvrA1 GLU 75 HG3 -0.08 -0.10 0.00 -0.04 2.34 2.12 1dvrA1 LEU 76 H -0.12 0.52 -0.06 -0.55 8.37 8.17 1dvrA1 LEU 76 HA -0.04 0.07 0.31 -0.75 4.35 3.94 1dvrA1 LEU 76 HB2 -0.07 -0.03 0.13 -0.04 1.64 1.62 1dvrA1 LEU 76 HB3 -0.04 0.08 -0.01 -0.04 1.64 1.63 1dvrA1 LEU 76 HG -0.26 0.08 -0.07 -0.04 1.64 1.36 1dvrA1 LEU 76 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.60 1dvrA1 LEU 76 HD23 -0.51 -0.02 -0.06 -0.04 0.89 0.25 1dvrA1 THR 77 H -0.03 0.50 -0.05 -0.55 8.28 8.14 1dvrA1 THR 77 HA -0.00 0.03 0.27 -0.75 4.39 3.94 1dvrA1 THR 77 HB -0.01 -0.04 0.10 -0.04 4.32 4.32 1dvrA1 THR 77 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 1dvrA1 ASN 78 H -0.02 0.47 -0.22 -0.55 8.53 8.22 1dvrA1 ASN 78 HA 0.00 0.21 0.93 -0.75 4.76 5.15 1dvrA1 ASN 78 HB2 -0.01 0.07 0.03 -0.04 2.88 2.92 1dvrA1 ASN 78 HB3 -0.00 -0.09 0.13 -0.04 2.79 2.78 1dvrA1 ASN 78 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.89 1dvrA1 ASN 78 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.66 1dvrA1 ASN 79 H -0.01 0.80 -0.00 -0.55 8.53 8.77 1dvrA1 ASN 79 HA 0.01 0.15 1.03 -0.75 4.76 5.20 1dvrA1 ASN 79 HB2 -0.01 -0.06 0.12 -0.04 2.88 2.89 1dvrA1 ASN 79 HB3 0.00 0.05 0.12 -0.04 2.79 2.92 1dvrA1 ASN 79 HD21 0.01 -0.04 0.05 -0.04 7.03 7.01 1dvrA1 ASN 79 HD22 0.00 0.07 0.06 -0.04 7.74 7.83 1dvrA1 PRO 80 HA 0.03 0.16 0.43 -0.51 4.44 4.55 1dvrA1 PRO 80 HB2 0.02 -0.03 0.05 -0.04 2.28 2.28 1dvrA1 PRO 80 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 1dvrA1 PRO 80 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1dvrA1 PRO 80 HG3 0.01 0.10 0.04 -0.04 2.03 2.14 1dvrA1 PRO 80 HD2 0.01 -0.01 0.25 -0.04 3.68 3.90 1dvrA1 PRO 80 HD3 0.01 0.40 0.31 -0.04 3.65 4.33 1dvrA1 ALA 81 H 0.03 0.10 -0.10 -0.55 8.40 7.89 1dvrA1 ALA 81 HA 0.05 0.14 0.36 -0.75 4.34 4.14 1dvrA1 ALA 81 HB3 0.05 -0.01 0.05 -0.04 1.41 1.46 1dvrA1 CYS 82 H 0.05 0.19 -0.72 -0.55 8.50 7.47 1dvrA1 CYS 82 HA 0.13 0.18 0.58 -0.75 4.58 4.72 1dvrA1 CYS 82 HB2 0.03 0.38 0.03 -0.04 2.97 3.37 1dvrA1 CYS 82 HB3 0.08 -0.06 0.09 -0.04 2.97 3.03 1dvrA1 LYS 83 H 0.07 0.44 -0.40 -0.55 8.42 7.98 1dvrA1 LYS 83 HA 0.07 0.18 0.81 -0.75 4.32 4.62 1dvrA1 LYS 83 HB2 0.04 0.09 0.11 -0.04 1.87 2.07 1dvrA1 LYS 83 HB3 0.04 -0.06 0.13 -0.04 1.79 1.87 1dvrA1 LYS 83 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 1dvrA1 LYS 83 HG3 0.04 0.09 -0.08 -0.04 1.46 1.46 1dvrA1 LYS 83 HD2 0.03 -0.06 0.04 -0.04 1.69 1.65 1dvrA1 LYS 83 HD3 0.02 -0.05 0.01 -0.04 1.68 1.63 1dvrA1 LYS 83 HE2 0.02 -0.10 -0.03 -0.04 2.99 2.84 1dvrA1 LYS 83 HE3 0.02 0.10 -0.05 -0.04 2.99 3.02 1dvrA1 ASN 84 H 0.08 0.13 0.03 -0.55 8.53 8.23 1dvrA1 ASN 84 HA 0.07 0.12 0.69 -0.75 4.76 4.89 1dvrA1 ASN 84 HB2 0.11 -0.14 0.03 -0.04 2.88 2.84 1dvrA1 ASN 84 HB3 0.12 0.15 -0.02 -0.04 2.79 3.01 1dvrA1 ASN 84 HD21 0.07 -0.13 0.12 -0.04 7.03 7.05 1dvrA1 ASN 84 HD22 0.09 0.15 0.26 -0.04 7.74 8.19 1dvrA1 GLY 85 H 0.10 0.21 0.16 -0.55 8.43 8.36 1dvrA1 GLY 85 HA2 -0.00 0.03 0.17 -0.51 4.01 3.70 1dvrA1 GLY 85 HA3 -0.10 0.38 0.62 -0.51 4.01 4.40 1dvrA1 PHE 86 H -0.54 0.37 0.42 -0.55 8.34 8.04 1dvrA1 PHE 86 HA 0.03 0.14 0.76 -0.75 4.62 4.80 1dvrA1 PHE 86 HB2 0.01 -0.08 -0.08 -0.04 3.15 2.95 1dvrA1 PHE 86 HB3 0.01 0.10 -0.13 -0.04 3.06 3.00 1dvrA1 PHE 86 HD2 0.01 0.04 -0.21 -0.04 7.28 7.08 1dvrA1 PHE 86 HE2 0.02 0.05 -0.07 -0.04 7.38 7.34 1dvrA1 PHE 86 HZ 0.03 0.07 -0.07 -0.04 7.32 7.30 1dvrA1 ILE 87 H 0.17 0.87 0.23 -0.55 8.25 8.96 1dvrA1 ILE 87 HA 0.02 0.16 0.77 -0.75 4.18 4.38 1dvrA1 ILE 87 HB 0.18 -0.06 0.09 -0.04 1.89 2.06 1dvrA1 ILE 87 HG12 0.08 -0.01 -0.25 -0.04 1.49 1.27 1dvrA1 ILE 87 HG13 0.04 -0.02 -0.58 -0.04 1.21 0.61 1dvrA1 ILE 87 HG23 0.12 -0.02 -0.17 -0.04 0.93 0.83 1dvrA1 ILE 87 HD13 0.16 0.04 -0.46 -0.04 0.88 0.58 1dvrA1 LEU 88 H 0.17 0.83 0.23 -0.55 8.37 9.05 1dvrA1 LEU 88 HA 0.08 0.08 0.82 -0.75 4.35 4.57 1dvrA1 LEU 88 HB2 0.38 0.03 0.07 -0.04 1.64 2.08 1dvrA1 LEU 88 HB3 0.21 0.02 0.27 -0.04 1.64 2.09 1dvrA1 LEU 88 HG 0.21 0.05 -0.17 -0.04 1.64 1.69 1dvrA1 LEU 88 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 1dvrA1 LEU 88 HD23 0.26 -0.02 -0.12 -0.04 0.89 0.97 1dvrA1 VAL 89 H -0.04 0.79 0.41 -0.55 8.24 8.84 1dvrA1 VAL 89 HA 0.06 0.22 1.21 -0.75 4.13 4.86 1dvrA1 VAL 89 HB -0.15 -0.03 0.11 -0.04 2.12 2.00 1dvrA1 VAL 89 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 1dvrA1 VAL 89 HG23 0.00 0.05 -0.26 -0.04 0.95 0.70 1dvrA1 GLY 90 H 0.10 0.34 0.22 -0.55 8.43 8.54 1dvrA1 GLY 90 HA2 0.12 0.05 0.35 -0.51 4.01 4.02 1dvrA1 GLY 90 HA3 0.10 0.01 0.61 -0.51 4.01 4.22 1dvrA1 PHE 91 H 0.18 0.42 -0.07 -0.55 8.34 8.31 1dvrA1 PHE 91 HA 0.04 -0.10 0.18 -0.75 4.62 3.99 1dvrA1 PHE 91 HB2 0.02 0.09 -0.21 -0.04 3.15 3.00 1dvrA1 PHE 91 HB3 0.03 0.03 -0.14 -0.04 3.06 2.94 1dvrA1 PHE 91 HD2 0.02 0.10 -0.04 -0.04 7.28 7.32 1dvrA1 PHE 91 HE2 -0.00 0.03 0.01 -0.04 7.38 7.38 1dvrA1 PHE 91 HZ -0.01 -0.02 0.06 -0.04 7.32 7.31 1dvrA1 PRO 92 HA -1.49 0.03 0.30 -0.51 4.44 2.77 1dvrA1 PRO 92 HB2 -0.43 0.03 0.02 -0.04 2.28 1.86 1dvrA1 PRO 92 HB3 -0.55 0.07 -0.16 -0.04 2.02 1.34 1dvrA1 PRO 92 HG2 -0.04 0.04 -0.10 -0.04 2.03 1.89 1dvrA1 PRO 92 HG3 -0.04 0.06 0.02 -0.04 2.03 2.02 1dvrA1 PRO 92 HD2 0.21 0.15 0.41 -0.04 3.68 4.40 1dvrA1 PRO 92 HD3 0.14 0.12 -0.00 -0.04 3.65 3.87 1dvrA1 ARG 93 H -0.40 -0.12 0.19 -0.55 8.46 7.57 1dvrA1 ARG 93 HA -0.07 0.24 0.75 -0.75 4.34 4.50 1dvrA1 ARG 93 HB2 -0.05 -0.06 0.00 -0.04 1.90 1.76 1dvrA1 ARG 93 HB3 -0.02 0.04 0.04 -0.04 1.80 1.81 1dvrA1 ARG 93 HG2 0.06 0.05 -0.12 -0.04 1.67 1.61 1dvrA1 ARG 93 HG3 0.03 -0.08 -0.66 -0.04 1.67 0.93 1dvrA1 ARG 93 HD2 0.10 -0.04 -0.05 -0.04 3.22 3.20 1dvrA1 ARG 93 HD3 0.06 -0.01 -0.04 -0.04 3.22 3.20 1dvrA1 THR 94 H -0.24 -0.16 0.23 -0.55 8.28 7.55 1dvrA1 THR 94 HA -0.13 0.39 0.86 -0.75 4.39 4.76 1dvrA1 THR 94 HB -0.10 0.03 0.22 -0.04 4.32 4.43 1dvrA1 THR 94 HG23 -0.06 0.04 -0.05 -0.04 1.22 1.10 1dvrA1 ILE 95 H -0.16 0.24 0.17 -0.55 8.25 7.96 1dvrA1 ILE 95 HA -0.41 0.15 0.55 -0.75 4.18 3.72 1dvrA1 ILE 95 HB -0.15 0.04 0.11 -0.04 1.89 1.84 1dvrA1 ILE 95 HG12 -0.14 -0.00 0.00 -0.04 1.49 1.31 1dvrA1 ILE 95 HG13 -0.12 0.07 -0.02 -0.04 1.21 1.11 1dvrA1 ILE 95 HG23 -0.28 0.02 -0.09 -0.04 0.93 0.53 1dvrA1 ILE 95 HD13 -0.23 -0.02 -0.34 -0.04 0.88 0.24 1dvrA1 PRO 96 HA -0.12 0.16 0.52 -0.51 4.44 4.49 1dvrA1 PRO 96 HB2 -0.07 -0.02 0.08 -0.04 2.28 2.23 1dvrA1 PRO 96 HB3 -0.06 0.10 0.09 -0.04 2.02 2.11 1dvrA1 PRO 96 HG2 -0.06 0.11 0.09 -0.04 2.03 2.12 1dvrA1 PRO 96 HG3 -0.08 0.12 0.08 -0.04 2.03 2.11 1dvrA1 PRO 96 HD2 -0.12 0.01 0.14 -0.04 3.68 3.67 1dvrA1 PRO 96 HD3 -0.12 0.12 0.22 -0.04 3.65 3.82 1dvrA1 GLN 97 H -0.16 0.11 -0.26 -0.55 8.47 7.61 1dvrA1 GLN 97 HA -0.05 0.05 0.32 -0.75 4.36 3.92 1dvrA1 GLN 97 HB2 -0.37 0.02 0.14 -0.04 2.15 1.90 1dvrA1 GLN 97 HB3 -0.72 0.03 0.07 -0.04 2.02 1.37 1dvrA1 GLN 97 HG2 0.04 0.03 0.11 -0.04 2.40 2.55 1dvrA1 GLN 97 HG3 -0.09 0.01 0.09 -0.04 2.39 2.36 1dvrA1 GLN 97 HE21 0.21 0.08 0.03 -0.04 6.97 7.24 1dvrA1 GLN 97 HE22 0.25 0.03 0.07 -0.04 7.69 7.99 1dvrA1 ALA 98 H -0.35 0.22 -0.41 -0.55 8.40 7.32 1dvrA1 ALA 98 HA -0.19 0.04 0.47 -0.75 4.34 3.91 1dvrA1 ALA 98 HB3 -0.79 0.05 0.10 -0.04 1.41 0.73 1dvrA1 GLU 99 H -0.33 0.60 -0.02 -0.55 8.60 8.31 1dvrA1 GLU 99 HA 0.01 0.08 0.43 -0.75 4.29 4.06 1dvrA1 GLU 99 HB2 -0.11 0.04 0.24 -0.04 2.09 2.21 1dvrA1 GLU 99 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 1dvrA1 GLU 99 HG2 0.03 0.02 0.04 -0.04 2.34 2.40 1dvrA1 GLU 99 HG3 -0.33 0.02 0.07 -0.04 2.34 2.05 1dvrA1 LYS 100 H -0.06 0.59 -0.11 -0.55 8.42 8.29 1dvrA1 LYS 100 HA 0.02 0.06 0.45 -0.75 4.32 4.10 1dvrA1 LYS 100 HB2 0.03 0.01 0.08 -0.04 1.87 1.94 1dvrA1 LYS 100 HB3 0.04 -0.06 -0.04 -0.04 1.79 1.70 1dvrA1 LYS 100 HG2 0.01 0.02 -0.01 -0.04 1.46 1.43 1dvrA1 LYS 100 HG3 -0.01 0.08 -0.00 -0.04 1.46 1.48 1dvrA1 LYS 100 HD2 0.02 -0.07 -0.19 -0.04 1.69 1.41 1dvrA1 LYS 100 HD3 0.02 -0.06 -0.11 -0.04 1.68 1.49 1dvrA1 LYS 100 HE2 -0.00 0.06 -0.04 -0.04 2.99 2.96 1dvrA1 LYS 100 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 1dvrA1 LEU 101 H 0.05 0.60 -0.08 -0.55 8.37 8.38 1dvrA1 LEU 101 HA 0.13 -0.02 0.47 -0.75 4.35 4.17 1dvrA1 LEU 101 HB2 0.24 -0.02 0.15 -0.04 1.64 1.96 1dvrA1 LEU 101 HB3 0.12 0.11 0.17 -0.04 1.64 2.00 1dvrA1 LEU 101 HG 0.19 0.05 -0.18 -0.04 1.64 1.66 1dvrA1 LEU 101 HD13 0.19 -0.02 0.01 -0.04 0.93 1.07 1dvrA1 LEU 101 HD23 0.29 -0.01 -0.11 -0.04 0.89 1.02 1dvrA1 ASP 102 H 0.11 0.54 -0.20 -0.55 8.40 8.30 1dvrA1 ASP 102 HA 0.16 0.03 0.44 -0.75 4.63 4.50 1dvrA1 ASP 102 HB2 0.19 0.16 0.22 -0.04 2.71 3.24 1dvrA1 ASP 102 HB3 0.15 0.01 -0.05 -0.04 2.70 2.77 1dvrA1 GLN 103 H 0.07 0.50 -0.10 -0.55 8.47 8.40 1dvrA1 GLN 103 HA 0.05 0.05 0.40 -0.75 4.36 4.11 1dvrA1 GLN 103 HB2 0.04 0.07 0.14 -0.04 2.15 2.37 1dvrA1 GLN 103 HB3 0.04 0.02 0.17 -0.04 2.02 2.21 1dvrA1 GLN 103 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 1dvrA1 GLN 103 HG3 0.03 -0.01 -0.15 -0.04 2.39 2.22 1dvrA1 GLN 103 HE21 0.03 0.03 0.01 -0.04 6.97 7.00 1dvrA1 GLN 103 HE22 0.03 -0.04 0.09 -0.04 7.69 7.73 1dvrA1 MET 104 H 0.05 0.49 -0.19 -0.55 8.47 8.28 1dvrA1 MET 104 HA 0.03 0.04 0.47 -0.75 4.52 4.30 1dvrA1 MET 104 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 1dvrA1 MET 104 HB3 0.04 0.07 0.13 -0.04 2.03 2.23 1dvrA1 MET 104 HG2 0.03 -0.10 0.04 -0.04 2.63 2.55 1dvrA1 MET 104 HG3 0.04 0.14 -0.04 -0.04 2.56 2.66 1dvrA1 MET 104 HE3 -0.07 0.02 -0.07 -0.04 2.10 1.94 1dvrA1 LEU 105 H 0.07 0.53 -0.12 -0.55 8.37 8.31 1dvrA1 LEU 105 HA 0.06 0.02 0.33 -0.75 4.35 4.00 1dvrA1 LEU 105 HB2 0.12 0.04 0.14 -0.04 1.64 1.90 1dvrA1 LEU 105 HB3 0.13 0.11 -0.14 -0.04 1.64 1.69 1dvrA1 LEU 105 HG 0.09 0.00 0.08 -0.04 1.64 1.77 1dvrA1 LEU 105 HD13 0.24 -0.04 -0.03 -0.04 0.93 1.06 1dvrA1 LEU 105 HD23 0.10 0.09 0.03 -0.04 0.89 1.06 1dvrA1 LYS 106 H 0.06 0.46 -0.40 -0.55 8.42 7.98 1dvrA1 LYS 106 HA 0.05 0.04 0.33 -0.75 4.32 3.98 1dvrA1 LYS 106 HB2 0.06 0.03 0.06 -0.04 1.87 1.98 1dvrA1 LYS 106 HB3 0.05 0.17 0.16 -0.04 1.79 2.12 1dvrA1 LYS 106 HG2 0.03 0.00 -0.25 -0.04 1.46 1.20 1dvrA1 LYS 106 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.44 1dvrA1 LYS 106 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1dvrA1 LYS 106 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.60 1dvrA1 LYS 106 HE2 0.04 0.03 -0.03 -0.04 2.99 2.98 1dvrA1 LYS 106 HE3 0.06 0.06 -0.10 -0.04 2.99 2.96 1dvrA1 GLU 107 H 0.04 0.39 -0.13 -0.55 8.60 8.35 1dvrA1 GLU 107 HA 0.02 0.03 0.47 -0.75 4.29 4.05 1dvrA1 GLU 107 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 1dvrA1 GLU 107 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.90 1dvrA1 GLU 107 HG2 0.03 0.25 0.09 -0.04 2.34 2.66 1dvrA1 GLU 107 HG3 0.02 -0.11 0.01 -0.04 2.34 2.22 1dvrA1 GLN 108 H 0.03 0.53 -0.16 -0.55 8.47 8.33 1dvrA1 GLN 108 HA 0.02 -0.01 0.43 -0.75 4.36 4.05 1dvrA1 GLN 108 HB2 0.03 0.12 0.08 -0.04 2.15 2.34 1dvrA1 GLN 108 HB3 0.05 -0.04 0.07 -0.04 2.02 2.06 1dvrA1 GLN 108 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.30 1dvrA1 GLN 108 HG3 0.03 0.05 -0.04 -0.04 2.39 2.39 1dvrA1 GLN 108 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 1dvrA1 GLN 108 HE22 0.01 0.06 -0.04 -0.04 7.69 7.68 1dvrA1 GLY 109 H 0.04 0.41 -0.28 -0.55 8.43 8.06 1dvrA1 GLY 109 HA2 0.03 0.03 0.25 -0.51 4.01 3.81 1dvrA1 GLY 109 HA3 0.03 0.12 0.74 -0.51 4.01 4.40 1dvrA1 THR 110 H 0.07 0.12 -0.11 -0.55 8.28 7.80 1dvrA1 THR 110 HA 0.06 0.28 1.00 -0.75 4.39 4.97 1dvrA1 THR 110 HB 0.14 -0.00 0.02 -0.04 4.32 4.43 1dvrA1 THR 110 HG23 0.07 0.02 -0.24 -0.04 1.22 1.03 1dvrA1 PRO 111 HA 0.12 -0.03 0.58 -0.51 4.44 4.60 1dvrA1 PRO 111 HB2 0.06 0.10 -0.04 -0.04 2.28 2.35 1dvrA1 PRO 111 HB3 0.07 -0.04 -0.08 -0.04 2.02 1.92 1dvrA1 PRO 111 HG2 0.03 0.08 -0.03 -0.04 2.03 2.06 1dvrA1 PRO 111 HG3 0.03 0.01 -0.05 -0.04 2.03 1.99 1dvrA1 PRO 111 HD2 0.04 0.24 0.03 -0.04 3.68 3.94 1dvrA1 PRO 111 HD3 0.05 0.09 -0.38 -0.04 3.65 3.36 1dvrA1 LEU 112 H 0.11 -0.00 0.07 -0.55 8.37 8.01 1dvrA1 LEU 112 HA -0.05 0.02 0.31 -0.75 4.35 3.87 1dvrA1 LEU 112 HB2 0.06 -0.01 -0.01 -0.04 1.64 1.63 1dvrA1 LEU 112 HB3 -0.04 0.04 -0.06 -0.04 1.64 1.54 1dvrA1 LEU 112 HG 0.19 -0.03 0.03 -0.04 1.64 1.79 1dvrA1 LEU 112 HD13 0.19 -0.02 -0.07 -0.04 0.93 0.99 1dvrA1 LEU 112 HD23 0.19 -0.01 -0.17 -0.04 0.89 0.86 1dvrA1 GLU 113 H -0.15 0.73 0.45 -0.55 8.60 9.09 1dvrA1 GLU 113 HA -0.06 0.14 0.74 -0.75 4.29 4.36 1dvrA1 GLU 113 HB2 -0.17 -0.03 0.24 -0.04 2.09 2.10 1dvrA1 GLU 113 HB3 -0.10 0.02 0.15 -0.04 1.99 2.02 1dvrA1 GLU 113 HG2 -0.07 0.03 0.05 -0.04 2.34 2.30 1dvrA1 GLU 113 HG3 -0.12 0.04 0.14 -0.04 2.34 2.35 1dvrA1 LYS 114 H -0.14 0.15 0.27 -0.55 8.42 8.15 1dvrA1 LYS 114 HA -0.11 0.33 0.80 -0.75 4.32 4.60 1dvrA1 LYS 114 HB2 -0.14 0.02 -0.32 -0.04 1.87 1.39 1dvrA1 LYS 114 HB3 -0.15 -0.16 -0.11 -0.04 1.79 1.33 1dvrA1 LYS 114 HG2 -0.14 -0.10 -0.16 -0.04 1.46 1.02 1dvrA1 LYS 114 HG3 -0.15 -0.00 -0.07 -0.04 1.46 1.19 1dvrA1 LYS 114 HD2 -0.08 0.22 0.14 -0.04 1.69 1.93 1dvrA1 LYS 114 HD3 -0.10 0.05 -0.05 -0.04 1.68 1.54 1dvrA1 LYS 114 HE2 -0.12 0.03 -0.14 -0.04 2.99 2.73 1dvrA1 LYS 114 HE3 -0.10 -0.03 -0.21 -0.04 2.99 2.61 1dvrA1 ALA 115 H -0.16 0.82 0.25 -0.55 8.40 8.78 1dvrA1 ALA 115 HA -0.21 0.05 0.92 -0.75 4.34 4.34 1dvrA1 ALA 115 HB3 -0.51 -0.03 -0.03 -0.04 1.41 0.81 1dvrA1 ILE 116 H -0.10 0.61 0.25 -0.55 8.25 8.46 1dvrA1 ILE 116 HA -0.26 0.34 1.13 -0.75 4.18 4.62 1dvrA1 ILE 116 HB -0.05 -0.05 0.19 -0.04 1.89 1.93 1dvrA1 ILE 116 HG12 -0.12 -0.01 -0.15 -0.04 1.49 1.16 1dvrA1 ILE 116 HG13 -0.07 -0.04 -0.10 -0.04 1.21 0.96 1dvrA1 ILE 116 HG23 -0.10 -0.01 -0.27 -0.04 0.93 0.51 1dvrA1 ILE 116 HD13 -0.19 0.04 -0.16 -0.04 0.88 0.53 1dvrA1 GLU 117 H -0.33 0.66 0.35 -0.55 8.60 8.73 1dvrA1 GLU 117 HA 0.08 0.33 1.01 -0.75 4.29 4.95 1dvrA1 GLU 117 HB2 0.31 -0.02 -0.07 -0.04 2.09 2.27 1dvrA1 GLU 117 HB3 0.17 -0.07 0.10 -0.04 1.99 2.15 1dvrA1 GLU 117 HG2 0.20 0.09 -0.43 -0.04 2.34 2.15 1dvrA1 GLU 117 HG3 0.27 -0.04 -0.17 -0.04 2.34 2.37 1dvrA1 LEU 118 H 0.07 0.68 0.39 -0.55 8.37 8.96 1dvrA1 LEU 118 HA 0.01 0.16 0.78 -0.75 4.35 4.55 1dvrA1 LEU 118 HB2 0.03 -0.09 0.14 -0.04 1.64 1.67 1dvrA1 LEU 118 HB3 0.02 0.04 -0.07 -0.04 1.64 1.59 1dvrA1 LEU 118 HG 0.03 0.10 -0.14 -0.04 1.64 1.59 1dvrA1 LEU 118 HD13 0.04 -0.01 -0.32 -0.04 0.93 0.59 1dvrA1 LEU 118 HD23 0.01 0.02 -0.22 -0.04 0.89 0.66 1dvrA1 LYS 119 H 0.04 0.74 0.43 -0.55 8.42 9.07 1dvrA1 LYS 119 HA 0.10 0.16 0.97 -0.75 4.32 4.80 1dvrA1 LYS 119 HB2 0.07 -0.02 0.06 -0.04 1.87 1.94 1dvrA1 LYS 119 HB3 0.09 -0.03 -0.00 -0.04 1.79 1.81 1dvrA1 LYS 119 HG2 0.18 0.02 -0.19 -0.04 1.46 1.42 1dvrA1 LYS 119 HG3 0.13 0.04 -0.06 -0.04 1.46 1.53 1dvrA1 LYS 119 HD2 0.13 -0.02 -0.07 -0.04 1.69 1.69 1dvrA1 LYS 119 HD3 0.16 -0.00 -0.06 -0.04 1.68 1.74 1dvrA1 LYS 119 HE2 0.33 0.02 -0.06 -0.04 2.99 3.24 1dvrA1 LYS 119 HE3 0.48 0.01 -0.06 -0.04 2.99 3.37 1dvrA1 VAL 120 H 0.07 0.41 0.23 -0.55 8.24 8.39 1dvrA1 VAL 120 HA 0.01 0.02 0.51 -0.75 4.13 3.92 1dvrA1 VAL 120 HB -0.01 0.09 -0.13 -0.04 2.12 2.02 1dvrA1 VAL 120 HG13 0.01 0.02 -0.31 -0.04 0.97 0.64 1dvrA1 VAL 120 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 1dvrA1 ASP 121 H 0.01 0.15 0.15 -0.55 8.40 8.15 1dvrA1 ASP 121 HA 0.03 0.19 0.79 -0.75 4.63 4.88 1dvrA1 ASP 121 HB2 0.01 0.01 0.16 -0.04 2.71 2.84 1dvrA1 ASP 121 HB3 0.02 -0.10 0.07 -0.04 2.70 2.65 1dvrA1 ASP 122 H 0.05 0.22 0.20 -0.55 8.40 8.33 1dvrA1 ASP 122 HA 0.10 0.11 0.31 -0.75 4.63 4.40 1dvrA1 ASP 122 HB2 0.07 -0.01 0.14 -0.04 2.71 2.86 1dvrA1 ASP 122 HB3 0.09 0.04 0.01 -0.04 2.70 2.79 1dvrA1 GLU 123 H 0.04 0.06 -0.22 -0.55 8.60 7.93 1dvrA1 GLU 123 HA 0.04 0.10 0.43 -0.75 4.29 4.11 1dvrA1 GLU 123 HB2 0.02 -0.02 0.02 -0.04 2.09 2.06 1dvrA1 GLU 123 HB3 0.03 0.07 0.01 -0.04 1.99 2.07 1dvrA1 GLU 123 HG2 0.03 -0.07 0.05 -0.04 2.34 2.30 1dvrA1 GLU 123 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 1dvrA1 LEU 124 H 0.02 0.09 -0.23 -0.55 8.37 7.71 1dvrA1 LEU 124 HA 0.02 0.10 0.49 -0.75 4.35 4.20 1dvrA1 LEU 124 HB2 -0.04 -0.05 0.11 -0.04 1.64 1.62 1dvrA1 LEU 124 HB3 -0.02 0.06 0.14 -0.04 1.64 1.78 1dvrA1 LEU 124 HG -0.11 0.05 -0.16 -0.04 1.64 1.38 1dvrA1 LEU 124 HD13 -0.27 -0.00 0.03 -0.04 0.93 0.65 1dvrA1 LEU 124 HD23 -0.15 0.02 0.04 -0.04 0.89 0.76 1dvrA1 LEU 125 H 0.03 0.57 -0.07 -0.55 8.37 8.35 1dvrA1 LEU 125 HA 0.04 0.08 0.22 -0.75 4.35 3.94 1dvrA1 LEU 125 HB2 0.05 0.02 0.06 -0.04 1.64 1.73 1dvrA1 LEU 125 HB3 0.02 0.05 -0.11 -0.04 1.64 1.56 1dvrA1 LEU 125 HG 0.03 0.02 -0.29 -0.04 1.64 1.36 1dvrA1 LEU 125 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.80 1dvrA1 LEU 125 HD23 -0.01 0.08 -0.27 -0.04 0.89 0.66 1dvrA1 VAL 126 H 0.06 0.49 -0.23 -0.55 8.24 8.01 1dvrA1 VAL 126 HA 0.05 0.03 0.46 -0.75 4.13 3.91 1dvrA1 VAL 126 HB 0.05 -0.03 0.12 -0.04 2.12 2.22 1dvrA1 VAL 126 HG13 0.05 0.12 0.07 -0.04 0.97 1.16 1dvrA1 VAL 126 HG23 0.06 0.05 0.01 -0.04 0.95 1.03 1dvrA1 ALA 127 H 0.10 0.38 -0.31 -0.55 8.40 8.02 1dvrA1 ALA 127 HA 0.15 -0.04 0.38 -0.75 4.34 4.08 1dvrA1 ALA 127 HB3 0.22 0.05 0.15 -0.04 1.41 1.79 1dvrA1 ARG 128 H 0.16 0.40 -0.14 -0.55 8.46 8.34 1dvrA1 ARG 128 HA 0.45 -0.02 0.40 -0.75 4.34 4.41 1dvrA1 ARG 128 HB2 0.10 0.08 0.15 -0.04 1.90 2.18 1dvrA1 ARG 128 HB3 0.14 -0.04 0.03 -0.04 1.80 1.90 1dvrA1 ARG 128 HG2 0.03 -0.06 -0.12 -0.04 1.67 1.49 1dvrA1 ARG 128 HG3 0.01 0.03 -0.10 -0.04 1.67 1.57 1dvrA1 ARG 128 HD2 0.06 0.04 -0.04 -0.04 3.22 3.24 1dvrA1 ARG 128 HD3 0.10 -0.12 -0.04 -0.04 3.22 3.13 1dvrA1 ILE 129 H 0.11 0.50 -0.18 -0.55 8.25 8.13 1dvrA1 ILE 129 HA 0.06 0.00 0.53 -0.75 4.18 4.02 1dvrA1 ILE 129 HB 0.05 0.09 0.17 -0.04 1.89 2.16 1dvrA1 ILE 129 HG12 0.03 -0.12 -0.13 -0.04 1.49 1.22 1dvrA1 ILE 129 HG13 0.05 0.02 -0.08 -0.04 1.21 1.16 1dvrA1 ILE 129 HG23 0.02 -0.04 -0.06 -0.04 0.93 0.82 1dvrA1 ILE 129 HD13 0.01 0.00 -0.13 -0.04 0.88 0.73 1dvrA1 THR 130 H 0.08 0.52 -0.04 -0.55 8.28 8.29 1dvrA1 THR 130 HA 0.01 -0.02 0.35 -0.75 4.39 3.97 1dvrA1 THR 130 HB 0.07 0.07 0.16 -0.04 4.32 4.58 1dvrA1 THR 130 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 1dvrA1 GLY 131 H -0.02 0.47 -0.11 -0.55 8.43 8.22 1dvrA1 GLY 131 HA2 -0.23 0.10 0.53 -0.51 4.01 3.91 1dvrA1 GLY 131 HA3 -0.69 -0.10 0.33 -0.51 4.01 3.04 1dvrA1 ARG 132 H -0.12 0.35 -0.62 -0.55 8.46 7.52 1dvrA1 ARG 132 HA -0.11 0.16 0.76 -0.75 4.34 4.40 1dvrA1 ARG 132 HB2 0.04 0.11 0.15 -0.04 1.90 2.16 1dvrA1 ARG 132 HB3 -0.00 0.06 0.13 -0.04 1.80 1.94 1dvrA1 ARG 132 HG2 0.02 -0.09 -0.36 -0.04 1.67 1.20 1dvrA1 ARG 132 HG3 0.04 0.12 0.11 -0.04 1.67 1.91 1dvrA1 ARG 132 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 1dvrA1 ARG 132 HD3 0.05 -0.05 -0.00 -0.04 3.22 3.17 1dvrA1 LEU 133 H 0.04 0.58 0.39 -0.55 8.37 8.83 1dvrA1 LEU 133 HA 0.01 0.30 0.85 -0.75 4.35 4.76 1dvrA1 LEU 133 HB2 0.12 -0.08 -0.06 -0.04 1.64 1.58 1dvrA1 LEU 133 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.53 1dvrA1 LEU 133 HG -0.03 -0.01 -0.12 -0.04 1.64 1.44 1dvrA1 LEU 133 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.73 1dvrA1 LEU 133 HD23 -0.05 0.03 -0.23 -0.04 0.89 0.60 1dvrA1 ILE 134 H 0.06 0.32 0.40 -0.55 8.25 8.48 1dvrA1 ILE 134 HA 0.16 0.30 0.95 -0.75 4.18 4.83 1dvrA1 ILE 134 HB 0.04 -0.07 -0.04 -0.04 1.89 1.77 1dvrA1 ILE 134 HG12 0.04 0.05 -0.13 -0.04 1.49 1.41 1dvrA1 ILE 134 HG13 0.05 -0.06 -0.86 -0.04 1.21 0.30 1dvrA1 ILE 134 HG23 0.03 -0.00 -0.38 -0.04 0.93 0.54 1dvrA1 ILE 134 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1dvrA1 HIS 135 H 0.22 0.75 0.13 -0.55 8.41 8.96 1dvrA1 HIS 135 HA 0.05 0.27 0.78 -0.75 4.63 4.98 1dvrA1 HIS 135 HB2 0.16 0.02 0.03 -0.04 3.26 3.44 1dvrA1 HIS 135 HB3 0.09 -0.08 0.20 -0.04 3.20 3.37 1dvrA1 HIS 135 HD2 0.02 0.30 -0.07 -0.04 6.97 7.17 1dvrA1 HIS 135 HE1 0.02 0.11 -0.03 -0.04 7.75 7.80 1dvrA1 PRO 136 HA -0.07 0.07 0.26 -0.51 4.44 4.18 1dvrA1 PRO 136 HB2 -0.10 -0.05 0.09 -0.04 2.28 2.19 1dvrA1 PRO 136 HB3 -0.05 0.06 0.01 -0.04 2.02 1.99 1dvrA1 PRO 136 HG2 -0.01 0.08 0.03 -0.04 2.03 2.09 1dvrA1 PRO 136 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.99 1dvrA1 PRO 136 HD2 0.03 0.16 0.19 -0.04 3.68 4.02 1dvrA1 PRO 136 HD3 0.05 0.44 0.23 -0.04 3.65 4.34 1dvrA1 ALA 137 H -0.41 0.12 -0.07 -0.55 8.40 7.49 1dvrA1 ALA 137 HA -0.12 0.09 0.37 -0.75 4.34 3.93 1dvrA1 ALA 137 HB3 -0.18 -0.00 0.06 -0.04 1.41 1.24 1dvrA1 SER 138 H -0.62 0.01 -0.22 -0.55 8.46 7.09 1dvrA1 SER 138 HA -0.03 0.23 0.75 -0.75 4.49 4.70 1dvrA1 SER 138 HB2 0.08 0.06 0.09 -0.04 3.95 4.14 1dvrA1 SER 138 HB3 0.20 -0.03 0.02 -0.04 3.93 4.08 1dvrA1 GLY 139 H -0.11 0.47 -0.06 -0.55 8.43 8.19 1dvrA1 GLY 139 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.69 1dvrA1 GLY 139 HA3 -0.01 0.07 0.39 -0.51 4.01 3.95 1dvrA1 ARG 140 H 0.08 -0.02 -0.34 -0.55 8.46 7.64 1dvrA1 ARG 140 HA -0.06 0.10 0.40 -0.75 4.34 4.03 1dvrA1 ARG 140 HB2 0.16 -0.13 0.08 -0.04 1.90 1.98 1dvrA1 ARG 140 HB3 -0.12 0.05 -0.11 -0.04 1.80 1.58 1dvrA1 ARG 140 HG2 -0.09 0.08 0.02 -0.04 1.67 1.64 1dvrA1 ARG 140 HG3 0.02 0.06 -0.03 -0.04 1.67 1.67 1dvrA1 ARG 140 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.12 1dvrA1 ARG 140 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.22 1dvrA1 SER 141 H -0.15 0.13 0.18 -0.55 8.46 8.07 1dvrA1 SER 141 HA 0.03 0.27 1.12 -0.75 4.49 5.16 1dvrA1 SER 141 HB2 0.02 0.09 0.16 -0.04 3.95 4.18 1dvrA1 SER 141 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.90 1dvrA1 TYR 142 H 0.15 0.63 0.39 -0.55 8.29 8.91 1dvrA1 TYR 142 HA 0.05 0.22 0.67 -0.75 4.56 4.74 1dvrA1 TYR 142 HB2 0.00 -0.12 -0.08 -0.04 3.06 2.83 1dvrA1 TYR 142 HB3 0.02 0.11 -0.00 -0.04 2.98 3.06 1dvrA1 TYR 142 HD2 0.02 0.12 -0.31 -0.04 7.15 6.93 1dvrA1 TYR 142 HE2 0.00 -0.03 -0.09 -0.04 6.85 6.69 1dvrA1 HIS 143 H 0.24 0.69 0.04 -0.55 8.41 8.83 1dvrA1 HIS 143 HA 0.05 0.37 0.79 -0.75 4.63 5.07 1dvrA1 HIS 143 HB2 0.12 0.12 -0.11 -0.04 3.26 3.35 1dvrA1 HIS 143 HB3 0.11 -0.22 0.10 -0.04 3.20 3.15 1dvrA1 HIS 143 HD2 0.16 0.19 0.04 -0.04 6.97 7.32 1dvrA1 HIS 143 HE1 -0.51 0.04 -0.01 -0.04 7.75 7.22 1dvrA1 LYS 144 H -0.23 0.66 0.15 -0.55 8.42 8.45 1dvrA1 LYS 144 HA -0.01 0.03 0.15 -0.75 4.32 3.73 1dvrA1 LYS 144 HB2 -0.06 -0.00 0.14 -0.04 1.87 1.91 1dvrA1 LYS 144 HB3 -0.09 0.02 0.10 -0.04 1.79 1.78 1dvrA1 LYS 144 HG2 -0.21 -0.05 0.06 -0.04 1.46 1.22 1dvrA1 LYS 144 HG3 -0.09 -0.00 -0.15 -0.04 1.46 1.18 1dvrA1 LYS 144 HD2 -0.10 0.05 -0.00 -0.04 1.69 1.59 1dvrA1 LYS 144 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.52 1dvrA1 LYS 144 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.88 1dvrA1 LYS 144 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1dvrA1 ILE 145 H 0.34 -0.15 -0.81 -0.55 8.25 7.08 1dvrA1 ILE 145 HA -0.07 0.30 1.13 -0.75 4.18 4.79 1dvrA1 ILE 145 HB -0.53 -0.07 0.03 -0.04 1.89 1.28 1dvrA1 ILE 145 HG12 -0.09 0.06 -0.05 -0.04 1.49 1.37 1dvrA1 ILE 145 HG13 -0.09 -0.08 -0.46 -0.04 1.21 0.54 1dvrA1 ILE 145 HG23 -0.32 0.01 -0.14 -0.04 0.93 0.44 1dvrA1 ILE 145 HD13 -0.09 -0.00 -0.05 -0.04 0.88 0.69 1dvrA1 PHE 146 H -0.31 -0.04 0.03 -0.55 8.34 7.46 1dvrA1 PHE 146 HA -0.02 0.19 0.63 -0.75 4.62 4.66 1dvrA1 PHE 146 HB2 -0.19 0.01 -0.02 -0.04 3.15 2.90 1dvrA1 PHE 146 HB3 -0.10 0.04 0.08 -0.04 3.06 3.05 1dvrA1 PHE 146 HD2 -0.50 0.05 -0.07 -0.04 7.28 6.72 1dvrA1 PHE 146 HE2 -0.19 0.01 -0.16 -0.04 7.38 7.01 1dvrA1 PHE 146 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.15 1dvrA1 ASN 147 H 0.18 0.29 -0.07 -0.55 8.53 8.39 1dvrA1 ASN 147 HA 0.11 0.17 0.57 -0.75 4.76 4.85 1dvrA1 ASN 147 HB2 0.12 0.08 -0.16 -0.04 2.88 2.87 1dvrA1 ASN 147 HB3 0.16 -0.17 0.13 -0.04 2.79 2.86 1dvrA1 ASN 147 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 1dvrA1 ASN 147 HD22 0.02 -0.06 0.02 -0.04 7.74 7.68 1dvrA1 PRO 148 HA 0.08 -0.04 0.17 -0.51 4.44 4.14 1dvrA1 PRO 148 HB2 0.01 0.15 -0.07 -0.04 2.28 2.33 1dvrA1 PRO 148 HB3 0.01 0.02 0.02 -0.04 2.02 2.02 1dvrA1 PRO 148 HG2 0.03 0.03 -0.06 -0.04 2.03 1.99 1dvrA1 PRO 148 HG3 0.03 0.09 -0.26 -0.04 2.03 1.86 1dvrA1 PRO 148 HD2 0.07 0.09 -0.03 -0.04 3.68 3.76 1dvrA1 PRO 148 HD3 0.08 0.14 -0.30 -0.04 3.65 3.53 1dvrA1 PRO 149 HA -0.08 0.10 0.67 -0.51 4.44 4.62 1dvrA1 PRO 149 HB2 -0.35 0.24 0.10 -0.04 2.28 2.23 1dvrA1 PRO 149 HB3 -1.00 -0.04 0.03 -0.04 2.02 0.97 1dvrA1 PRO 149 HG2 -0.15 0.04 -0.13 -0.04 2.03 1.74 1dvrA1 PRO 149 HG3 -0.26 -0.08 -0.01 -0.04 2.03 1.64 1dvrA1 PRO 149 HD2 -0.06 0.10 0.10 -0.04 3.68 3.78 1dvrA1 PRO 149 HD3 -0.08 0.07 -0.02 -0.04 3.65 3.58 1dvrA1 LYS 150 H -0.06 0.07 0.11 -0.55 8.42 7.98 1dvrA1 LYS 150 HA -0.02 0.13 0.46 -0.75 4.32 4.14 1dvrA1 LYS 150 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.85 1dvrA1 LYS 150 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.69 1dvrA1 LYS 150 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1dvrA1 LYS 150 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 1dvrA1 LYS 150 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 1dvrA1 LYS 150 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1dvrA1 LYS 150 HE2 0.02 0.01 -0.10 -0.04 2.99 2.88 1dvrA1 LYS 150 HE3 0.02 0.01 -0.32 -0.04 2.99 2.65 1dvrA1 GLU 151 H -0.09 0.14 -0.08 -0.55 8.60 8.02 1dvrA1 GLU 151 HA -0.05 0.13 0.73 -0.75 4.29 4.35 1dvrA1 GLU 151 HB2 -0.05 0.01 -0.06 -0.04 2.09 1.94 1dvrA1 GLU 151 HB3 -0.08 -0.02 -0.05 -0.04 1.99 1.80 1dvrA1 GLU 151 HG2 -0.05 0.02 -0.09 -0.04 2.34 2.18 1dvrA1 GLU 151 HG3 -0.05 0.11 -0.18 -0.04 2.34 2.17 1dvrA1 ASP 152 H -0.05 0.14 0.04 -0.55 8.40 7.99 1dvrA1 ASP 152 HA -0.07 0.01 0.28 -0.75 4.63 4.10 1dvrA1 ASP 152 HB2 -0.04 0.01 0.13 -0.04 2.71 2.77 1dvrA1 ASP 152 HB3 -0.04 0.02 0.01 -0.04 2.70 2.65 1dvrA1 MET 153 H -0.09 0.11 0.14 -0.55 8.47 8.08 1dvrA1 MET 153 HA -0.10 -0.03 0.28 -0.75 4.52 3.92 1dvrA1 MET 153 HB2 -0.05 0.12 -0.27 -0.04 2.15 1.92 1dvrA1 MET 153 HB3 -0.04 -0.03 0.23 -0.04 2.03 2.15 1dvrA1 MET 153 HG2 -0.05 -0.04 -0.02 -0.04 2.63 2.48 1dvrA1 MET 153 HG3 -0.03 0.02 -0.04 -0.04 2.56 2.47 1dvrA1 MET 153 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 1dvrA1 LYS 154 H -0.16 0.51 -0.30 -0.55 8.42 7.92 1dvrA1 LYS 154 HA -0.10 0.21 0.80 -0.75 4.32 4.48 1dvrA1 LYS 154 HB2 -0.10 -0.06 -0.22 -0.04 1.87 1.45 1dvrA1 LYS 154 HB3 -0.09 -0.03 -0.20 -0.04 1.79 1.43 1dvrA1 LYS 154 HG2 -0.06 0.05 -0.20 -0.04 1.46 1.21 1dvrA1 LYS 154 HG3 -0.06 0.20 -0.32 -0.04 1.46 1.24 1dvrA1 LYS 154 HD2 -0.04 -0.10 -0.09 -0.04 1.69 1.41 1dvrA1 LYS 154 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.58 1dvrA1 LYS 154 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 1dvrA1 LYS 154 HE3 -0.03 0.14 0.03 -0.04 2.99 3.09 1dvrA1 ASP 155 H -0.15 0.79 -0.02 -0.55 8.40 8.48 1dvrA1 ASP 155 HA -0.24 0.05 0.45 -0.75 4.63 4.14 1dvrA1 ASP 155 HB2 -0.33 0.16 0.02 -0.04 2.71 2.53 1dvrA1 ASP 155 HB3 -0.38 -0.17 0.15 -0.04 2.70 2.26 1dvrA1 ASP 156 H -0.00 0.18 0.20 -0.55 8.40 8.23 1dvrA1 ASP 156 HA -0.04 0.07 0.32 -0.75 4.63 4.22 1dvrA1 ASP 156 HB2 0.14 -0.05 0.15 -0.04 2.71 2.90 1dvrA1 ASP 156 HB3 0.04 0.09 -0.05 -0.04 2.70 2.73 1dvrA1 VAL 157 H -0.01 -0.01 -0.17 -0.55 8.24 7.51 1dvrA1 VAL 157 HA -0.02 0.26 0.74 -0.75 4.13 4.36 1dvrA1 VAL 157 HB -0.01 0.07 0.07 -0.04 2.12 2.21 1dvrA1 VAL 157 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 1dvrA1 VAL 157 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 1dvrA1 THR 158 H -0.13 -0.06 -0.15 -0.55 8.28 7.40 1dvrA1 THR 158 HA -0.04 0.32 0.99 -0.75 4.39 4.90 1dvrA1 THR 158 HB -0.04 0.04 0.07 -0.04 4.32 4.35 1dvrA1 THR 158 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1dvrA1 GLY 159 H -0.11 0.55 0.08 -0.55 8.43 8.40 1dvrA1 GLY 159 HA2 -0.07 0.05 0.23 -0.51 4.01 3.71 1dvrA1 GLY 159 HA3 -0.05 0.14 0.53 -0.51 4.01 4.12 1dvrA1 GLU 160 H -0.10 -0.10 -0.59 -0.55 8.60 7.26 1dvrA1 GLU 160 HA -0.00 0.09 0.46 -0.75 4.29 4.09 1dvrA1 GLU 160 HB2 0.00 -0.12 0.04 -0.04 2.09 1.97 1dvrA1 GLU 160 HB3 0.12 0.06 0.05 -0.04 1.99 2.19 1dvrA1 GLU 160 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 1dvrA1 GLU 160 HG3 0.01 0.08 -0.07 -0.04 2.34 2.33 1dvrA1 ALA 161 H 0.02 0.07 0.21 -0.55 8.40 8.15 1dvrA1 ALA 161 HA -0.02 0.32 0.62 -0.75 4.34 4.50 1dvrA1 ALA 161 HB3 0.01 0.01 0.17 -0.04 1.41 1.55 1dvrA1 LEU 162 H -0.02 0.45 0.20 -0.55 8.37 8.44 1dvrA1 LEU 162 HA 0.09 0.19 0.62 -0.75 4.35 4.49 1dvrA1 LEU 162 HB2 -0.05 -0.03 -0.09 -0.04 1.64 1.43 1dvrA1 LEU 162 HB3 0.02 -0.09 -0.07 -0.04 1.64 1.46 1dvrA1 LEU 162 HG -0.11 0.00 -0.51 -0.04 1.64 0.98 1dvrA1 LEU 162 HD13 -0.39 -0.03 -0.30 -0.04 0.93 0.18 1dvrA1 LEU 162 HD23 0.16 -0.01 -0.41 -0.04 0.89 0.59 1dvrA1 VAL 163 H 0.05 0.26 0.44 -0.55 8.24 8.43 1dvrA1 VAL 163 HA 0.01 0.20 0.96 -0.75 4.13 4.54 1dvrA1 VAL 163 HB 0.02 -0.04 -0.00 -0.04 2.12 2.06 1dvrA1 VAL 163 HG13 0.00 0.00 -0.09 -0.04 0.97 0.85 1dvrA1 VAL 163 HG23 0.02 0.04 -0.17 -0.04 0.95 0.80 1dvrA1 GLN 164 H -0.00 0.22 0.09 -0.55 8.47 8.24 1dvrA1 GLN 164 HA -0.01 0.40 0.95 -0.75 4.36 4.95 1dvrA1 GLN 164 HB2 -0.01 -0.05 0.27 -0.04 2.15 2.32 1dvrA1 GLN 164 HB3 -0.02 0.05 0.14 -0.04 2.02 2.15 1dvrA1 GLN 164 HG2 -0.02 -0.02 -0.23 -0.04 2.40 2.08 1dvrA1 GLN 164 HG3 -0.02 -0.02 0.00 -0.04 2.39 2.31 1dvrA1 GLN 164 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.85 1dvrA1 GLN 164 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.55 1dvrA1 ILE 165 H 0.01 0.32 -0.19 -0.55 8.25 7.84 1dvrA1 ILE 165 HA 0.00 0.10 0.84 -0.75 4.18 4.37 1dvrA1 ILE 165 HB 0.01 0.00 0.08 -0.04 1.89 1.94 1dvrA1 ILE 165 HG12 0.01 0.04 0.11 -0.04 1.49 1.61 1dvrA1 ILE 165 HG13 0.01 0.02 -0.02 -0.04 1.21 1.17 1dvrA1 ILE 165 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 1dvrA1 ILE 165 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 1dvrA1 SER 166 H 0.00 0.09 -0.07 -0.55 8.46 7.94 1dvrA1 SER 166 HA 0.01 0.16 0.63 -0.75 4.49 4.54 1dvrA1 SER 166 HB2 0.00 0.12 -0.05 -0.04 3.95 3.98 1dvrA1 SER 166 HB3 0.02 -0.06 0.14 -0.04 3.93 3.99 1dvrA1 ASP 167 H 0.01 0.05 0.00 -0.55 8.40 7.91 1dvrA1 ASP 167 HA 0.01 0.03 0.29 -0.75 4.63 4.20 1dvrA1 ASP 167 HB2 0.01 0.05 -0.36 -0.04 2.71 2.36 1dvrA1 ASP 167 HB3 0.01 -0.02 0.21 -0.04 2.70 2.86 1dvrA1 ASP 168 H 0.00 0.08 -0.05 -0.55 8.40 7.89 1dvrA1 ASP 168 HA 0.01 0.13 0.44 -0.75 4.63 4.45 1dvrA1 ASP 168 HB2 -0.00 -0.02 0.20 -0.04 2.71 2.84 1dvrA1 ASP 168 HB3 -0.00 0.03 0.07 -0.04 2.70 2.77 1dvrA1 ASN 169 H 0.01 0.42 0.20 -0.55 8.53 8.61 1dvrA1 ASN 169 HA 0.01 0.07 0.59 -0.75 4.76 4.68 1dvrA1 ASN 169 HB2 0.01 -0.15 -0.08 -0.04 2.88 2.62 1dvrA1 ASN 169 HB3 0.01 0.11 -0.00 -0.04 2.79 2.87 1dvrA1 ASN 169 HD21 0.01 -0.01 -0.17 -0.04 7.03 6.83 1dvrA1 ASN 169 HD22 0.01 0.06 -0.24 -0.04 7.74 7.53 1dvrA1 ALA 170 H 0.01 0.19 0.09 -0.55 8.40 8.15 1dvrA1 ALA 170 HA 0.02 0.10 0.32 -0.75 4.34 4.03 1dvrA1 ALA 170 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1dvrA1 ASP 171 H 0.02 0.11 0.06 -0.55 8.40 8.04 1dvrA1 ASP 171 HA 0.02 0.09 0.52 -0.75 4.63 4.51 1dvrA1 ASP 171 HB2 0.01 -0.05 0.16 -0.04 2.71 2.79 1dvrA1 ASP 171 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 1dvrA1 ALA 172 H 0.02 0.10 -0.06 -0.55 8.40 7.91 1dvrA1 ALA 172 HA 0.02 0.01 0.32 -0.75 4.34 3.93 1dvrA1 ALA 172 HB3 0.01 0.05 0.04 -0.04 1.41 1.46 1dvrA1 LEU 173 H 0.02 0.37 -0.47 -0.55 8.37 7.75 1dvrA1 LEU 173 HA 0.02 0.04 0.50 -0.75 4.35 4.15 1dvrA1 LEU 173 HB2 0.03 0.13 0.23 -0.04 1.64 1.99 1dvrA1 LEU 173 HB3 0.03 -0.06 0.10 -0.04 1.64 1.67 1dvrA1 LEU 173 HG 0.02 0.27 0.19 -0.04 1.64 2.07 1dvrA1 LEU 173 HD13 0.03 -0.01 0.07 -0.04 0.93 0.98 1dvrA1 LEU 173 HD23 0.02 0.03 0.05 -0.04 0.89 0.95 1dvrA1 LYS 174 H 0.03 0.38 0.19 -0.55 8.42 8.47 1dvrA1 LYS 174 HA 0.05 -0.02 0.39 -0.75 4.32 3.98 1dvrA1 LYS 174 HB2 0.03 0.10 0.21 -0.04 1.87 2.17 1dvrA1 LYS 174 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 1dvrA1 LYS 174 HG2 0.05 -0.05 0.06 -0.04 1.46 1.47 1dvrA1 LYS 174 HG3 0.04 0.04 0.13 -0.04 1.46 1.63 1dvrA1 LYS 174 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 1dvrA1 LYS 174 HD3 0.03 -0.02 0.02 -0.04 1.68 1.68 1dvrA1 LYS 174 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 1dvrA1 LYS 174 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 1dvrA1 LYS 175 H 0.03 0.46 -0.37 -0.55 8.42 7.98 1dvrA1 LYS 175 HA 0.03 0.05 0.51 -0.75 4.32 4.15 1dvrA1 LYS 175 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.78 1dvrA1 LYS 175 HB3 0.02 0.09 0.01 -0.04 1.79 1.88 1dvrA1 LYS 175 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1dvrA1 LYS 175 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 1dvrA1 LYS 175 HD2 0.02 0.03 -0.44 -0.04 1.69 1.26 1dvrA1 LYS 175 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 1dvrA1 LYS 175 HE2 0.02 -0.06 0.00 -0.04 2.99 2.90 1dvrA1 LYS 175 HE3 0.02 0.15 0.15 -0.04 2.99 3.27 1dvrA1 ARG 176 H 0.02 0.66 0.05 -0.55 8.46 8.64 1dvrA1 ARG 176 HA 0.02 0.01 0.48 -0.75 4.34 4.10 1dvrA1 ARG 176 HB2 0.02 0.13 0.21 -0.04 1.90 2.22 1dvrA1 ARG 176 HB3 0.02 -0.08 0.06 -0.04 1.80 1.76 1dvrA1 ARG 176 HG2 0.02 -0.08 0.07 -0.04 1.67 1.64 1dvrA1 ARG 176 HG3 0.02 0.40 0.21 -0.04 1.67 2.26 1dvrA1 ARG 176 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 1dvrA1 ARG 176 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 1dvrA1 LEU 177 H 0.02 0.65 -0.02 -0.55 8.37 8.48 1dvrA1 LEU 177 HA -0.07 0.02 0.54 -0.75 4.35 4.09 1dvrA1 LEU 177 HB2 0.04 0.10 0.14 -0.04 1.64 1.88 1dvrA1 LEU 177 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 1dvrA1 LEU 177 HG -0.05 -0.03 0.06 -0.04 1.64 1.58 1dvrA1 LEU 177 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.89 1dvrA1 LEU 177 HD23 0.06 -0.04 -0.03 -0.04 0.89 0.83 1dvrA1 ALA 178 H 0.04 0.38 -0.42 -0.55 8.40 7.86 1dvrA1 ALA 178 HA 0.22 -0.02 0.47 -0.75 4.34 4.26 1dvrA1 ALA 178 HB3 0.07 0.08 0.17 -0.04 1.41 1.68 1dvrA1 ALA 179 H 0.02 0.30 -0.25 -0.55 8.40 7.92 1dvrA1 ALA 179 HA 0.01 0.01 0.42 -0.75 4.34 4.04 1dvrA1 ALA 179 HB3 0.02 0.06 0.15 -0.04 1.41 1.60 1dvrA1 TYR 180 H 0.04 0.53 -0.04 -0.55 8.29 8.27 1dvrA1 TYR 180 HA -0.05 0.01 0.39 -0.75 4.56 4.16 1dvrA1 TYR 180 HB2 -0.10 0.01 0.16 -0.04 3.06 3.09 1dvrA1 TYR 180 HB3 -0.32 0.15 0.24 -0.04 2.98 3.00 1dvrA1 TYR 180 HD2 -0.17 0.03 -0.03 -0.04 7.15 6.94 1dvrA1 TYR 180 HE2 0.09 0.01 -0.07 -0.04 6.85 6.84 1dvrA1 HIS 181 H -0.24 0.48 -0.19 -0.55 8.41 7.93 1dvrA1 HIS 181 HA -0.10 -0.04 0.43 -0.75 4.63 4.17 1dvrA1 HIS 181 HB2 0.03 0.12 0.23 -0.04 3.26 3.61 1dvrA1 HIS 181 HB3 0.02 -0.04 0.08 -0.04 3.20 3.22 1dvrA1 HIS 181 HD2 0.08 -0.06 -0.03 -0.04 6.97 6.91 1dvrA1 HIS 181 HE1 0.17 -0.00 0.05 -0.04 7.75 7.92 1dvrA1 ALA 182 H 0.06 0.53 0.04 -0.55 8.40 8.49 1dvrA1 ALA 182 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 1dvrA1 ALA 182 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1dvrA1 GLN 183 H -0.10 0.49 -0.40 -0.55 8.47 7.92 1dvrA1 GLN 183 HA -0.08 -0.03 0.55 -0.75 4.36 4.04 1dvrA1 GLN 183 HB2 -0.06 -0.09 0.11 -0.04 2.15 2.06 1dvrA1 GLN 183 HB3 -0.15 0.12 0.24 -0.04 2.02 2.19 1dvrA1 GLN 183 HG2 -0.14 0.06 -0.14 -0.04 2.40 2.13 1dvrA1 GLN 183 HG3 -0.07 -0.04 0.09 -0.04 2.39 2.32 1dvrA1 GLN 183 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 1dvrA1 GLN 183 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 1dvrA1 THR 184 H -0.35 0.76 0.17 -0.55 8.28 8.31 1dvrA1 THR 184 HA -0.18 0.03 0.54 -0.75 4.39 4.03 1dvrA1 THR 184 HB -0.79 0.06 0.11 -0.04 4.32 3.66 1dvrA1 THR 184 HG23 0.02 -0.04 -0.15 -0.04 1.22 1.01 1dvrA1 GLU 185 H -0.08 0.76 0.14 -0.55 8.60 8.88 1dvrA1 GLU 185 HA -0.01 -0.05 0.37 -0.75 4.29 3.85 1dvrA1 GLU 185 HB2 -0.03 0.11 0.01 -0.04 2.09 2.14 1dvrA1 GLU 185 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.88 1dvrA1 GLU 185 HG2 0.01 -0.07 0.03 -0.04 2.34 2.27 1dvrA1 GLU 185 HG3 0.02 0.20 0.08 -0.04 2.34 2.59 1dvrA1 PRO 186 HA -0.03 0.07 0.62 -0.51 4.44 4.59 1dvrA1 PRO 186 HB2 -0.08 0.03 -0.05 -0.04 2.28 2.13 1dvrA1 PRO 186 HB3 -0.05 -0.01 0.05 -0.04 2.02 1.97 1dvrA1 PRO 186 HG2 -0.06 0.11 0.05 -0.04 2.03 2.09 1dvrA1 PRO 186 HG3 -0.04 -0.01 -0.03 -0.04 2.03 1.91 1dvrA1 PRO 186 HD2 -0.08 0.37 -0.32 -0.04 3.68 3.61 1dvrA1 PRO 186 HD3 -0.05 0.11 -0.08 -0.04 3.65 3.58 1dvrA1 ILE 187 H -0.05 0.49 -0.13 -0.55 8.25 8.01 1dvrA1 ILE 187 HA -0.11 0.02 0.44 -0.75 4.18 3.78 1dvrA1 ILE 187 HB 0.00 0.20 0.11 -0.04 1.89 2.16 1dvrA1 ILE 187 HG12 -0.09 -0.03 -0.38 -0.04 1.49 0.95 1dvrA1 ILE 187 HG13 -0.20 -0.06 -0.26 -0.04 1.21 0.66 1dvrA1 ILE 187 HG23 0.17 0.00 -0.24 -0.04 0.93 0.82 1dvrA1 ILE 187 HD13 -0.12 -0.04 -0.29 -0.04 0.88 0.38 1dvrA1 VAL 188 H 0.06 0.47 -0.13 -0.55 8.24 8.09 1dvrA1 VAL 188 HA 0.32 0.06 0.37 -0.75 4.13 4.12 1dvrA1 VAL 188 HB 0.01 0.11 0.08 -0.04 2.12 2.28 1dvrA1 VAL 188 HG13 -0.32 -0.00 -0.19 -0.04 0.97 0.41 1dvrA1 VAL 188 HG23 0.27 0.01 -0.09 -0.04 0.95 1.11 1dvrA1 ASP 189 H -0.03 0.44 -0.18 -0.55 8.40 8.09 1dvrA1 ASP 189 HA -0.15 0.02 0.40 -0.75 4.63 4.15 1dvrA1 ASP 189 HB2 -0.03 0.03 0.19 -0.04 2.71 2.86 1dvrA1 ASP 189 HB3 -0.06 -0.02 0.07 -0.04 2.70 2.65 1dvrA1 PHE 190 H 0.09 0.44 -0.47 -0.55 8.34 7.84 1dvrA1 PHE 190 HA -0.11 0.01 0.39 -0.75 4.62 4.16 1dvrA1 PHE 190 HB2 -0.16 -0.02 0.13 -0.04 3.15 3.05 1dvrA1 PHE 190 HB3 -0.29 0.10 0.20 -0.04 3.06 3.03 1dvrA1 PHE 190 HD2 -0.64 0.04 -0.06 -0.04 7.28 6.58 1dvrA1 PHE 190 HE2 -0.22 0.01 -0.07 -0.04 7.38 7.07 1dvrA1 PHE 190 HZ -0.07 0.04 -0.13 -0.04 7.32 7.11 1dvrA1 TYR 191 H 0.11 0.37 -0.36 -0.55 8.29 7.86 1dvrA1 TYR 191 HA -0.14 0.07 0.53 -0.75 4.56 4.26 1dvrA1 TYR 191 HB2 0.22 0.06 0.10 -0.04 3.06 3.40 1dvrA1 TYR 191 HB3 0.21 -0.05 -0.11 -0.04 2.98 2.98 1dvrA1 TYR 191 HD2 0.12 -0.01 -0.11 -0.04 7.15 7.11 1dvrA1 TYR 191 HE2 0.18 -0.01 -0.08 -0.04 6.85 6.90 1dvrA1 LYS 192 H -0.03 0.53 -0.04 -0.55 8.42 8.33 1dvrA1 LYS 192 HA 0.10 0.02 0.59 -0.75 4.32 4.27 1dvrA1 LYS 192 HB2 -0.17 0.05 0.13 -0.04 1.87 1.83 1dvrA1 LYS 192 HB3 -0.17 0.01 0.07 -0.04 1.79 1.66 1dvrA1 LYS 192 HG2 -0.71 -0.05 -0.02 -0.04 1.46 0.63 1dvrA1 LYS 192 HG3 -0.49 0.19 -0.05 -0.04 1.46 1.06 1dvrA1 LYS 192 HD2 -0.46 -0.01 -0.03 -0.04 1.69 1.15 1dvrA1 LYS 192 HD3 -0.75 0.02 -0.03 -0.04 1.68 0.89 1dvrA1 LYS 192 HE2 -2.81 -0.02 -0.10 -0.04 2.99 0.02 1dvrA1 LYS 192 HE3 -0.82 -0.05 -0.14 -0.04 2.99 1.95 1dvrA1 LYS 193 H -0.10 0.38 -0.25 -0.55 8.42 7.90 1dvrA1 LYS 193 HA -0.08 -0.01 0.26 -0.75 4.32 3.74 1dvrA1 LYS 193 HB2 -0.25 0.34 0.20 -0.04 1.87 2.12 1dvrA1 LYS 193 HB3 -0.18 -0.03 -0.08 -0.04 1.79 1.46 1dvrA1 LYS 193 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.33 1dvrA1 LYS 193 HG3 -0.08 0.10 0.08 -0.04 1.46 1.52 1dvrA1 LYS 193 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.63 1dvrA1 LYS 193 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 1dvrA1 LYS 193 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.88 1dvrA1 LYS 193 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1dvrA1 THR 194 H -0.24 0.35 -0.06 -0.55 8.28 7.78 1dvrA1 THR 194 HA -0.11 0.04 0.50 -0.75 4.39 4.06 1dvrA1 THR 194 HB -0.03 0.04 0.05 -0.04 4.32 4.34 1dvrA1 THR 194 HG23 -0.41 -0.01 0.03 -0.04 1.22 0.78 1dvrA1 GLY 195 H 0.00 0.30 -0.91 -0.55 8.43 7.28 1dvrA1 GLY 195 HA2 0.05 0.04 0.36 -0.51 4.01 3.96 1dvrA1 GLY 195 HA3 0.02 0.04 0.52 -0.51 4.01 4.07 1dvrA1 ILE 196 H 0.11 0.27 -0.09 -0.55 8.25 8.00 1dvrA1 ILE 196 HA 0.03 0.38 1.10 -0.75 4.18 4.94 1dvrA1 ILE 196 HB -0.04 0.03 0.00 -0.04 1.89 1.84 1dvrA1 ILE 196 HG12 0.13 -0.02 -0.15 -0.04 1.49 1.40 1dvrA1 ILE 196 HG13 -0.09 -0.13 -0.34 -0.04 1.21 0.61 1dvrA1 ILE 196 HG23 0.01 0.07 -0.25 -0.04 0.93 0.72 1dvrA1 ILE 196 HD13 -0.03 -0.01 -0.31 -0.04 0.88 0.48 1dvrA1 TRP 197 H 0.31 0.14 -0.04 -0.55 7.97 7.83 1dvrA1 TRP 197 HA -0.05 0.23 0.76 -0.75 4.62 4.81 1dvrA1 TRP 197 HB2 0.10 -0.09 -0.17 -0.04 3.23 3.04 1dvrA1 TRP 197 HB3 0.04 -0.01 -0.11 -0.04 3.23 3.12 1dvrA1 TRP 197 HD1 0.09 -0.03 -0.09 -0.04 7.22 7.15 1dvrA1 TRP 197 HE1 0.06 -0.06 -0.11 -0.04 10.20 10.04 1dvrA1 TRP 197 HE3 0.01 0.09 -0.26 -0.04 7.59 7.39 1dvrA1 TRP 197 HZ2 0.03 -0.04 -0.05 -0.04 7.44 7.34 1dvrA1 TRP 197 HZ3 0.00 0.06 -0.04 -0.04 7.13 7.11 1dvrA1 TRP 197 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 1dvrA1 ALA 198 H -0.93 0.42 0.26 -0.55 8.40 7.60 1dvrA1 ALA 198 HA -0.99 0.06 0.58 -0.75 4.34 3.23 1dvrA1 ALA 198 HB3 -0.33 0.05 -0.00 -0.04 1.41 1.08 1dvrA1 GLY 199 H -1.62 0.14 0.13 -0.55 8.43 6.53 1dvrA1 GLY 199 HA2 -0.44 0.18 0.95 -0.51 4.01 4.18 1dvrA1 GLY 199 HA3 -0.25 -0.04 0.32 -0.51 4.01 3.53 1dvrA1 VAL 200 H -0.07 0.48 0.33 -0.55 8.24 8.43 1dvrA1 VAL 200 HA -0.09 0.14 0.83 -0.75 4.13 4.26 1dvrA1 VAL 200 HB -0.08 0.05 -0.08 -0.04 2.12 1.97 1dvrA1 VAL 200 HG13 -0.02 -0.03 -0.30 -0.04 0.97 0.58 1dvrA1 VAL 200 HG23 -0.13 0.02 -0.31 -0.04 0.95 0.49 1dvrA1 ASP 201 H -0.03 0.20 0.12 -0.55 8.40 8.14 1dvrA1 ASP 201 HA 0.01 0.14 0.77 -0.75 4.63 4.80 1dvrA1 ASP 201 HB2 0.00 0.04 0.14 -0.04 2.71 2.84 1dvrA1 ASP 201 HB3 -0.01 0.04 0.24 -0.04 2.70 2.92 1dvrA1 ALA 202 H 0.01 0.70 0.31 -0.55 8.40 8.88 1dvrA1 ALA 202 HA -0.00 0.13 0.70 -0.75 4.34 4.42 1dvrA1 ALA 202 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1dvrA1 SER 203 H -0.02 0.01 -0.35 -0.55 8.46 7.55 1dvrA1 SER 203 HA -0.08 0.15 0.63 -0.75 4.49 4.44 1dvrA1 SER 203 HB2 -0.07 -0.03 0.11 -0.04 3.95 3.92 1dvrA1 SER 203 HB3 -0.03 -0.10 0.13 -0.04 3.93 3.88 1dvrA1 GLN 204 H -0.03 0.07 -0.24 -0.55 8.47 7.73 1dvrA1 GLN 204 HA -0.04 0.08 0.45 -0.75 4.36 4.10 1dvrA1 GLN 204 HB2 -0.01 0.05 -0.04 -0.04 2.15 2.11 1dvrA1 GLN 204 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 1dvrA1 GLN 204 HG2 -0.02 -0.11 -0.00 -0.04 2.40 2.22 1dvrA1 GLN 204 HG3 -0.01 0.04 0.00 -0.04 2.39 2.37 1dvrA1 GLN 204 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1dvrA1 GLN 204 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.56 1dvrA1 PRO 205 HA -0.01 0.20 0.51 -0.51 4.44 4.63 1dvrA1 PRO 205 HB2 0.01 -0.09 0.00 -0.04 2.28 2.17 1dvrA1 PRO 205 HB3 0.01 0.12 0.14 -0.04 2.02 2.24 1dvrA1 PRO 205 HG2 0.01 -0.11 0.06 -0.04 2.03 1.95 1dvrA1 PRO 205 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 1dvrA1 PRO 205 HD2 -0.01 0.05 0.21 -0.04 3.68 3.88 1dvrA1 PRO 205 HD3 -0.02 0.18 0.14 -0.04 3.65 3.91 1dvrA1 PRO 206 HA 0.03 0.12 0.32 -0.51 4.44 4.40 1dvrA1 PRO 206 HB2 0.01 -0.04 0.14 -0.04 2.28 2.35 1dvrA1 PRO 206 HB3 0.00 0.07 0.05 -0.04 2.02 2.10 1dvrA1 PRO 206 HG2 0.02 0.08 0.09 -0.04 2.03 2.18 1dvrA1 PRO 206 HG3 0.01 0.08 0.07 -0.04 2.03 2.16 1dvrA1 PRO 206 HD2 0.02 0.08 0.20 -0.04 3.68 3.95 1dvrA1 PRO 206 HD3 0.01 0.20 0.24 -0.04 3.65 4.05 1dvrA1 ALA 207 H 0.04 0.18 -0.04 -0.55 8.40 8.03 1dvrA1 ALA 207 HA 0.14 0.07 0.39 -0.75 4.34 4.19 1dvrA1 ALA 207 HB3 0.06 0.03 0.04 -0.04 1.41 1.49 1dvrA1 THR 208 H 0.04 0.15 -0.43 -0.55 8.28 7.49 1dvrA1 THR 208 HA 0.03 0.07 0.51 -0.75 4.39 4.25 1dvrA1 THR 208 HB 0.01 0.12 -0.01 -0.04 4.32 4.40 1dvrA1 THR 208 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.19 1dvrA1 VAL 209 H 0.06 0.49 -0.23 -0.55 8.24 8.02 1dvrA1 VAL 209 HA 0.02 0.05 0.43 -0.75 4.13 3.88 1dvrA1 VAL 209 HB 0.08 0.13 0.09 -0.04 2.12 2.37 1dvrA1 VAL 209 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 1dvrA1 VAL 209 HG23 0.01 0.11 -0.13 -0.04 0.95 0.89 1dvrA1 TRP 210 H 0.25 0.49 -0.06 -0.55 7.97 8.10 1dvrA1 TRP 210 HA -0.02 0.01 0.38 -0.75 4.62 4.24 1dvrA1 TRP 210 HB2 -0.02 0.01 0.08 -0.04 3.23 3.25 1dvrA1 TRP 210 HB3 -0.03 0.09 0.14 -0.04 3.23 3.39 1dvrA1 TRP 210 HD1 -0.03 0.03 -0.08 -0.04 7.22 7.09 1dvrA1 TRP 210 HE1 -0.07 0.04 -0.08 -0.04 10.20 10.06 1dvrA1 TRP 210 HE3 -0.01 -0.00 0.01 -0.04 7.59 7.55 1dvrA1 TRP 210 HZ2 -0.14 0.08 -0.13 -0.04 7.44 7.21 1dvrA1 TRP 210 HZ3 0.04 0.02 -0.09 -0.04 7.13 7.05 1dvrA1 TRP 210 HH2 -0.01 0.06 -0.25 -0.04 7.19 6.95 1dvrA1 ALA 211 H 0.05 0.43 -0.29 -0.55 8.40 8.05 1dvrA1 ALA 211 HA -0.34 0.02 0.32 -0.75 4.34 3.58 1dvrA1 ALA 211 HB3 -0.05 0.03 0.07 -0.04 1.41 1.43 1dvrA1 ASP 212 H -0.08 0.29 -0.47 -0.55 8.40 7.60 1dvrA1 ASP 212 HA -0.11 0.03 0.45 -0.75 4.63 4.25 1dvrA1 ASP 212 HB2 -0.05 0.08 0.16 -0.04 2.71 2.87 1dvrA1 ASP 212 HB3 -0.06 0.12 0.17 -0.04 2.70 2.88 1dvrA1 ILE 213 H -0.14 0.59 -0.06 -0.55 8.25 8.09 1dvrA1 ILE 213 HA -0.15 0.01 0.31 -0.75 4.18 3.60 1dvrA1 ILE 213 HB -0.23 0.08 0.20 -0.04 1.89 1.90 1dvrA1 ILE 213 HG12 -0.02 -0.04 -0.09 -0.04 1.49 1.31 1dvrA1 ILE 213 HG13 0.01 0.17 -0.03 -0.04 1.21 1.32 1dvrA1 ILE 213 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1dvrA1 ILE 213 HD13 0.22 -0.03 -0.13 -0.04 0.88 0.90 1dvrA1 LEU 214 H -0.81 0.75 0.01 -0.55 8.37 7.77 1dvrA1 LEU 214 HA -0.44 -0.01 0.21 -0.75 4.35 3.36 1dvrA1 LEU 214 HB2 -1.41 0.04 0.05 -0.04 1.64 0.27 1dvrA1 LEU 214 HB3 -0.52 0.05 -0.03 -0.04 1.64 1.10 1dvrA1 LEU 214 HG -0.26 -0.04 -0.03 -0.04 1.64 1.26 1dvrA1 LEU 214 HD13 -0.43 0.00 -0.05 -0.04 0.93 0.41 1dvrA1 LEU 214 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.56 1dvrA1 ASN 215 H -0.25 0.35 -0.56 -0.55 8.53 7.52 1dvrA1 ASN 215 HA -0.13 0.02 0.60 -0.75 4.76 4.50 1dvrA1 ASN 215 HB2 -0.14 0.10 0.15 -0.04 2.88 2.96 1dvrA1 ASN 215 HB3 -0.12 0.07 0.18 -0.04 2.79 2.87 1dvrA1 ASN 215 HD21 -0.06 -0.03 0.03 -0.04 7.03 6.92 1dvrA1 ASN 215 HD22 -0.09 -0.02 0.05 -0.04 7.74 7.65 1dvrA1 LYS 216 H -0.16 0.57 0.06 -0.55 8.42 8.33 1dvrA1 LYS 216 HA -0.12 -0.02 0.37 -0.75 4.32 3.80 1dvrA1 LYS 216 HB2 -0.16 0.12 0.21 -0.04 1.87 2.00 1dvrA1 LYS 216 HB3 -0.18 -0.06 -0.04 -0.04 1.79 1.47 1dvrA1 LYS 216 HG2 -0.13 0.10 0.11 -0.04 1.46 1.50 1dvrA1 LYS 216 HG3 -0.17 -0.08 -0.08 -0.04 1.46 1.08 1dvrA1 LYS 216 HD2 -0.23 -0.08 0.04 -0.04 1.69 1.38 1dvrA1 LYS 216 HD3 -0.13 0.02 0.07 -0.04 1.68 1.60 1dvrA1 LYS 216 HE2 -0.10 -0.06 0.06 -0.04 2.99 2.84 1dvrA1 LYS 216 HE3 -0.09 -0.03 0.04 -0.04 2.99 2.87 1dvrA1 LEU 217 H -0.14 0.51 -0.18 -0.55 8.37 8.01 1dvrA1 LEU 217 HA -0.10 0.02 0.28 -0.75 4.35 3.79 1dvrA1 LEU 217 HB2 -0.04 0.04 -0.06 -0.04 1.64 1.54 1dvrA1 LEU 217 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.50 1dvrA1 LEU 217 HG -0.10 0.07 -0.17 -0.04 1.64 1.39 1dvrA1 LEU 217 HD13 0.12 -0.03 -0.17 -0.04 0.93 0.81 1dvrA1 LEU 217 HD23 -0.12 -0.00 -0.12 -0.04 0.89 0.60 1dvrA1 GLY 218 H -0.08 0.32 -0.66 -0.55 8.43 7.47 1dvrA1 GLY 218 HA2 -0.05 0.02 0.33 -0.51 4.01 3.80 1dvrA1 GLY 218 HA3 -0.04 0.04 0.34 -0.51 4.01 3.84 1dvrA1 LYS 219 H 0.01 0.01 -0.14 -0.55 8.42 7.75 1dvrA1 LYS 219 HA 0.02 0.19 0.91 -0.75 4.32 4.69 1dvrA1 LYS 219 HB2 0.24 -0.09 -0.07 -0.04 1.87 1.91 1dvrA1 LYS 219 HB3 0.19 0.17 0.11 -0.04 1.79 2.22 1dvrA1 LYS 219 HG2 -0.00 0.18 -0.21 -0.04 1.46 1.39 1dvrA1 LYS 219 HG3 -0.01 -0.06 -0.10 -0.04 1.46 1.26 1dvrA1 LYS 219 HD2 0.12 0.01 -0.04 -0.04 1.69 1.74 1dvrA1 LYS 219 HD3 0.03 -0.10 0.13 -0.04 1.68 1.70 1dvrA1 LYS 219 HE2 -0.06 0.01 0.05 -0.04 2.99 2.94 1dvrA1 LYS 219 HE3 -0.16 0.00 0.07 -0.04 2.99 2.87 1dvrA1 ASN 220 H -0.02 0.00 0.01 -0.55 8.53 7.97 1dvrA1 ASN 220 HA -0.02 0.27 0.63 -0.75 4.76 4.88 1dvrA1 ASN 220 HB2 -0.08 0.03 0.02 -0.04 2.88 2.80 1dvrA1 ASN 220 HB3 -0.07 -0.01 0.04 -0.04 2.79 2.70 1dvrA1 ASN 220 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.91 1dvrA1 ASN 220 HD22 -0.06 -0.03 -0.01 -0.04 7.74 7.60