============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 1 0.900 57.002 37.326 52.153 -99.200 -91.000 TRP 20 1.040 36.997 36.549 46.754 -99.200 -91.000 TRP6 20 1.020 38.329 35.531 45.081 -99.200 -91.000 PHE 30 1.000 35.664 28.494 43.330 -99.200 -91.000 PHE 33 1.000 34.272 37.309 41.102 -99.200 -91.000 HIS 34 0.900 25.590 34.696 36.199 -99.200 -91.000 PHE 35 1.000 31.258 39.354 35.744 -99.200 -91.000 PHE 38 1.000 33.203 36.541 25.915 -99.200 -91.000 PHE 42 1.000 38.347 38.814 26.955 -99.200 -91.000 PHE 44 1.000 36.260 39.815 36.723 -99.200 -91.000 HIS 57 0.900 49.616 36.248 43.072 -99.200 -91.000 HIS 58 0.900 50.651 36.313 35.874 -99.200 -91.000 TRP 61 1.040 41.573 33.937 34.399 -99.200 -91.000 TRP6 61 1.020 41.419 36.306 34.587 -99.200 -91.000 PHE 62 1.000 35.513 26.472 32.853 -99.200 -91.000 TYR 65 0.840 27.252 34.546 27.090 -99.200 -91.000 HIS 69 0.900 33.275 28.800 38.106 -99.200 -91.000 HIS 75 0.900 50.940 28.862 41.186 -99.200 -91.000 PHE 90 1.000 42.330 45.559 40.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dcpA1 HIS 6 HA -0.01 0.01 0.09 -0.75 4.63 3.96 1dcpA1 HIS 6 HB2 -0.02 -0.04 0.07 -0.04 3.26 3.23 1dcpA1 HIS 6 HB3 -0.03 -0.14 0.20 -0.04 3.20 3.19 1dcpA1 HIS 6 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.90 1dcpA1 HIS 6 HE1 -0.01 0.04 0.02 -0.04 7.75 7.75 1dcpA1 ARG 7 H 0.00 0.23 0.06 -0.55 8.46 8.20 1dcpA1 ARG 7 HA 0.02 0.14 0.36 -0.75 4.34 4.11 1dcpA1 ARG 7 HB2 0.00 0.17 0.16 -0.04 1.90 2.20 1dcpA1 ARG 7 HB3 -0.00 -0.07 0.20 -0.04 1.80 1.89 1dcpA1 ARG 7 HG2 0.00 0.08 -0.14 -0.04 1.67 1.58 1dcpA1 ARG 7 HG3 0.00 -0.11 -0.04 -0.04 1.67 1.48 1dcpA1 ARG 7 HD2 0.00 0.13 0.03 -0.04 3.22 3.34 1dcpA1 ARG 7 HD3 -0.00 -0.06 0.04 -0.04 3.22 3.16 1dcpA1 LEU 8 H 0.02 0.24 0.55 -0.55 8.37 8.63 1dcpA1 LEU 8 HA 0.02 -0.10 0.37 -0.75 4.35 3.89 1dcpA1 LEU 8 HB2 -0.00 0.02 -0.09 -0.04 1.64 1.52 1dcpA1 LEU 8 HB3 -0.00 -0.02 -0.14 -0.04 1.64 1.44 1dcpA1 LEU 8 HG -0.01 -0.05 -0.23 -0.04 1.64 1.31 1dcpA1 LEU 8 HD13 -0.03 -0.01 -0.27 -0.04 0.93 0.59 1dcpA1 LEU 8 HD23 0.00 0.04 0.13 -0.04 0.89 1.03 1dcpA1 SER 9 H 0.01 0.00 0.15 -0.55 8.46 8.07 1dcpA1 SER 9 HA 0.00 0.27 0.48 -0.75 4.49 4.49 1dcpA1 SER 9 HB2 -0.00 0.06 0.20 -0.04 3.95 4.17 1dcpA1 SER 9 HB3 0.00 0.13 0.16 -0.04 3.93 4.18 1dcpA1 ALA 10 H 0.00 0.21 0.21 -0.55 8.40 8.28 1dcpA1 ALA 10 HA 0.00 0.16 0.51 -0.75 4.34 4.26 1dcpA1 ALA 10 HB3 0.00 0.05 0.12 -0.04 1.41 1.53 1dcpA1 GLU 11 H 0.00 0.02 -0.10 -0.55 8.60 7.98 1dcpA1 GLU 11 HA 0.00 0.17 0.44 -0.75 4.29 4.15 1dcpA1 GLU 11 HB2 0.00 -0.09 0.09 -0.04 2.09 2.05 1dcpA1 GLU 11 HB3 0.00 0.08 -0.08 -0.04 1.99 1.95 1dcpA1 GLU 11 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1dcpA1 GLU 11 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1dcpA1 GLU 12 H 0.00 -0.04 -0.23 -0.55 8.60 7.78 1dcpA1 GLU 12 HA -0.00 0.11 0.36 -0.75 4.29 4.00 1dcpA1 GLU 12 HB2 -0.00 0.08 0.08 -0.04 2.09 2.21 1dcpA1 GLU 12 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 1dcpA1 GLU 12 HG2 -0.00 0.09 0.02 -0.04 2.34 2.41 1dcpA1 GLU 12 HG3 0.00 -0.07 0.04 -0.04 2.34 2.28 1dcpA1 ARG 13 H -0.00 0.48 -0.31 -0.55 8.46 8.08 1dcpA1 ARG 13 HA -0.01 -0.03 0.29 -0.75 4.34 3.84 1dcpA1 ARG 13 HB2 0.01 0.08 0.05 -0.04 1.90 2.00 1dcpA1 ARG 13 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.74 1dcpA1 ARG 13 HG2 -0.00 -0.10 -0.09 -0.04 1.67 1.44 1dcpA1 ARG 13 HG3 0.00 0.21 0.04 -0.04 1.67 1.88 1dcpA1 ARG 13 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.12 1dcpA1 ARG 13 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 1dcpA1 ASP 14 H 0.00 0.30 -0.33 -0.55 8.40 7.83 1dcpA1 ASP 14 HA 0.01 0.01 0.31 -0.75 4.63 4.21 1dcpA1 ASP 14 HB2 0.00 0.16 0.12 -0.04 2.71 2.95 1dcpA1 ASP 14 HB3 0.00 -0.02 0.01 -0.04 2.70 2.66 1dcpA1 GLN 15 H -0.00 0.31 -0.34 -0.55 8.47 7.89 1dcpA1 GLN 15 HA -0.00 0.13 0.72 -0.75 4.36 4.46 1dcpA1 LEU 16 H -0.01 0.32 -0.08 -0.55 8.37 8.06 1dcpA1 LEU 16 HA -0.02 0.13 0.77 -0.75 4.35 4.48 1dcpA1 LEU 16 HB2 -0.02 0.02 0.08 -0.04 1.64 1.67 1dcpA1 LEU 16 HB3 -0.04 -0.05 -0.06 -0.04 1.64 1.45 1dcpA1 LEU 16 HG -0.02 0.01 -0.12 -0.04 1.64 1.47 1dcpA1 LEU 16 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.74 1dcpA1 LEU 16 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 1dcpA1 LEU 17 H -0.01 0.57 0.19 -0.55 8.37 8.58 1dcpA1 LEU 17 HA -0.01 -0.02 0.43 -0.75 4.35 4.00 1dcpA1 LEU 17 HB2 0.02 0.12 0.03 -0.04 1.64 1.77 1dcpA1 LEU 17 HB3 0.03 -0.05 -0.00 -0.04 1.64 1.58 1dcpA1 LEU 17 HG -0.01 0.08 0.17 -0.04 1.64 1.84 1dcpA1 LEU 17 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1dcpA1 LEU 17 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1dcpA1 PRO 18 HA 0.03 0.03 0.36 -0.51 4.44 4.34 1dcpA1 PRO 18 HB2 0.01 -0.01 0.01 -0.04 2.28 2.24 1dcpA1 PRO 18 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 1dcpA1 PRO 18 HG2 0.00 0.12 -0.20 -0.04 2.03 1.91 1dcpA1 PRO 18 HG3 0.01 0.17 0.07 -0.04 2.03 2.24 1dcpA1 PRO 18 HD2 0.00 -0.09 -0.62 -0.04 3.68 2.93 1dcpA1 PRO 18 HD3 0.01 0.09 -0.03 -0.04 3.65 3.68 1dcpA1 ASN 19 H 0.01 0.29 -0.12 -0.55 8.53 8.16 1dcpA1 ASN 19 HA 0.03 0.04 0.36 -0.75 4.76 4.44 1dcpA1 ASN 19 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 1dcpA1 ASN 19 HB3 0.03 0.01 -0.06 -0.04 2.79 2.73 1dcpA1 ASN 19 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 1dcpA1 ASN 19 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 1dcpA1 LEU 20 H 0.03 0.29 -0.49 -0.55 8.37 7.65 1dcpA1 LEU 20 HA 0.15 0.05 0.50 -0.75 4.35 4.30 1dcpA1 LEU 20 HB2 -0.00 0.12 0.17 -0.04 1.64 1.88 1dcpA1 LEU 20 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.47 1dcpA1 LEU 20 HG -0.07 0.04 -0.07 -0.04 1.64 1.50 1dcpA1 LEU 20 HD13 -0.28 -0.01 -0.10 -0.04 0.93 0.50 1dcpA1 LEU 20 HD23 -0.19 0.01 -0.14 -0.04 0.89 0.52 1dcpA1 ARG 21 H 0.08 0.96 0.18 -0.55 8.46 9.12 1dcpA1 ARG 21 HA 0.13 0.30 0.46 -0.75 4.34 4.48 1dcpA1 ARG 21 HB2 0.05 0.07 0.13 -0.04 1.90 2.11 1dcpA1 ARG 21 HB3 0.05 -0.04 0.03 -0.04 1.80 1.81 1dcpA1 ARG 21 HG2 0.08 0.00 0.00 -0.04 1.67 1.71 1dcpA1 ARG 21 HG3 0.06 0.01 -0.15 -0.04 1.67 1.55 1dcpA1 ARG 21 HD2 0.03 0.02 -0.10 -0.04 3.22 3.13 1dcpA1 ARG 21 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 1dcpA1 ALA 22 H 0.06 0.89 -0.14 -0.55 8.40 8.66 1dcpA1 ALA 22 HA 0.03 -0.04 0.30 -0.75 4.34 3.87 1dcpA1 ALA 22 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 1dcpA1 VAL 23 H 0.11 0.31 -0.35 -0.55 8.24 7.76 1dcpA1 VAL 23 HA 0.02 0.15 0.90 -0.75 4.13 4.44 1dcpA1 VAL 23 HB 0.07 -0.06 0.18 -0.04 2.12 2.27 1dcpA1 VAL 23 HG13 0.05 -0.02 0.03 -0.04 0.97 0.99 1dcpA1 VAL 23 HG23 0.24 0.12 0.16 -0.04 0.95 1.43 1dcpA1 GLY 24 H 0.05 0.52 -0.15 -0.55 8.43 8.31 1dcpA1 GLY 24 HA2 -0.06 -0.02 0.30 -0.51 4.01 3.72 1dcpA1 GLY 24 HA3 -0.19 0.14 0.97 -0.51 4.01 4.42 1dcpA1 TRP 25 H 0.26 0.47 0.08 -0.55 7.97 8.23 1dcpA1 TRP 25 HA -0.02 0.24 0.70 -0.75 4.62 4.78 1dcpA1 TRP 25 HB2 0.02 -0.06 -0.15 -0.04 3.23 3.00 1dcpA1 TRP 25 HB3 0.05 -0.08 -0.09 -0.04 3.23 3.06 1dcpA1 TRP 25 HD1 0.02 0.07 -0.04 -0.04 7.22 7.23 1dcpA1 TRP 25 HE1 0.19 0.04 -0.09 -0.04 10.20 10.30 1dcpA1 TRP 25 HE3 0.09 -0.03 -0.32 -0.04 7.59 7.29 1dcpA1 TRP 25 HZ2 0.38 0.00 -0.09 -0.04 7.44 7.69 1dcpA1 TRP 25 HZ3 0.14 0.07 -0.27 -0.04 7.13 7.03 1dcpA1 TRP 25 HH2 0.21 -0.06 -0.17 -0.04 7.19 7.13 1dcpA1 ASN 26 H 0.32 0.53 0.43 -0.55 8.53 9.26 1dcpA1 ASN 26 HA 0.16 0.17 1.01 -0.75 4.76 5.35 1dcpA1 ASN 26 HB2 0.25 -0.00 0.05 -0.04 2.88 3.14 1dcpA1 ASN 26 HB3 0.15 0.05 -0.05 -0.04 2.79 2.91 1dcpA1 ASN 26 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 1dcpA1 ASN 26 HD22 0.07 0.07 -0.05 -0.04 7.74 7.79 1dcpA1 GLU 27 H 0.11 0.18 0.19 -0.55 8.60 8.54 1dcpA1 GLU 27 HA 0.13 0.25 1.04 -0.75 4.29 4.96 1dcpA1 GLU 27 HB2 0.06 -0.01 0.07 -0.04 2.09 2.17 1dcpA1 GLU 27 HB3 0.06 0.03 0.08 -0.04 1.99 2.12 1dcpA1 GLU 27 HG2 0.09 0.00 -0.14 -0.04 2.34 2.24 1dcpA1 GLU 27 HG3 0.09 -0.02 0.01 -0.04 2.34 2.38 1dcpA1 LEU 28 H 0.08 0.57 0.38 -0.55 8.37 8.85 1dcpA1 LEU 28 HA 0.02 0.08 0.77 -0.75 4.35 4.46 1dcpA1 LEU 28 HB2 0.04 0.09 0.15 -0.04 1.64 1.88 1dcpA1 LEU 28 HB3 -0.00 0.02 -0.17 -0.04 1.64 1.45 1dcpA1 LEU 28 HG 0.11 0.08 -0.15 -0.04 1.64 1.64 1dcpA1 LEU 28 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.71 1dcpA1 LEU 28 HD23 -0.12 -0.00 -0.13 -0.04 0.89 0.59 1dcpA1 GLU 29 H -0.00 0.16 0.19 -0.55 8.60 8.40 1dcpA1 GLU 29 HA 0.01 0.06 0.56 -0.75 4.29 4.16 1dcpA1 GLU 29 HB2 -0.01 0.00 0.17 -0.04 2.09 2.21 1dcpA1 GLU 29 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1dcpA1 GLU 29 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1dcpA1 GLU 29 HG3 0.01 0.02 0.09 -0.04 2.34 2.41 1dcpA1 GLY 30 H 0.00 0.16 0.10 -0.55 8.43 8.15 1dcpA1 GLY 30 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 1dcpA1 GLY 30 HA3 -0.01 0.27 1.02 -0.51 4.01 4.78 1dcpA1 ARG 31 H 0.01 0.40 -0.32 -0.55 8.46 7.99 1dcpA1 ARG 31 HA 0.01 0.11 0.59 -0.75 4.34 4.29 1dcpA1 ARG 31 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.85 1dcpA1 ARG 31 HB3 0.01 0.14 -0.25 -0.04 1.80 1.66 1dcpA1 ARG 31 HG2 0.01 -0.02 -0.26 -0.04 1.67 1.36 1dcpA1 ARG 31 HG3 0.03 -0.02 -0.36 -0.04 1.67 1.27 1dcpA1 ARG 31 HD2 0.02 0.01 -0.18 -0.04 3.22 3.04 1dcpA1 ARG 31 HD3 0.02 0.02 -0.18 -0.04 3.22 3.04 1dcpA1 ASP 32 H 0.01 0.23 0.12 -0.55 8.40 8.21 1dcpA1 ASP 32 HA 0.02 0.12 0.66 -0.75 4.63 4.67 1dcpA1 ASP 32 HB2 0.01 0.08 0.23 -0.04 2.71 2.99 1dcpA1 ASP 32 HB3 0.00 0.09 0.45 -0.04 2.70 3.20 1dcpA1 ALA 33 H 0.05 0.49 0.33 -0.55 8.40 8.72 1dcpA1 ALA 33 HA 0.05 0.16 0.87 -0.75 4.34 4.66 1dcpA1 ALA 33 HB3 0.07 0.01 -0.31 -0.04 1.41 1.14 1dcpA1 ILE 34 H 0.14 0.43 0.35 -0.55 8.25 8.61 1dcpA1 ILE 34 HA 0.24 0.37 1.34 -0.75 4.18 5.38 1dcpA1 ILE 34 HB 0.39 0.02 0.03 -0.04 1.89 2.29 1dcpA1 ILE 34 HG12 0.09 -0.02 0.18 -0.04 1.49 1.70 1dcpA1 ILE 34 HG13 0.31 0.04 -0.28 -0.04 1.21 1.23 1dcpA1 ILE 34 HG23 0.08 -0.04 -0.17 -0.04 0.93 0.76 1dcpA1 ILE 34 HD13 -0.32 -0.01 -0.13 -0.04 0.88 0.39 1dcpA1 PHE 35 H 0.50 0.54 0.47 -0.55 8.34 9.30 1dcpA1 PHE 35 HA 0.38 0.37 1.14 -0.75 4.62 5.76 1dcpA1 PHE 35 HB2 0.15 0.01 -0.12 -0.04 3.15 3.16 1dcpA1 PHE 35 HB3 0.12 -0.01 -0.04 -0.04 3.06 3.08 1dcpA1 PHE 35 HD2 0.08 0.04 -0.15 -0.04 7.28 7.21 1dcpA1 PHE 35 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.30 1dcpA1 PHE 35 HZ 0.07 -0.01 -0.09 -0.04 7.32 7.25 1dcpA1 LYS 36 H -0.99 0.40 0.33 -0.55 8.42 7.61 1dcpA1 LYS 36 HA -0.96 0.11 0.50 -0.75 4.32 3.21 1dcpA1 LYS 36 HB2 -1.88 0.13 0.02 -0.04 1.87 0.11 1dcpA1 LYS 36 HB3 -2.15 -0.08 -0.11 -0.04 1.79 -0.58 1dcpA1 LYS 36 HG2 -1.56 -0.04 -0.46 -0.04 1.46 -0.65 1dcpA1 LYS 36 HG3 -0.95 -0.04 0.09 -0.04 1.46 0.52 1dcpA1 LYS 36 HD2 -1.09 0.00 -0.36 -0.04 1.69 0.20 1dcpA1 LYS 36 HD3 -1.60 -0.08 -0.18 -0.04 1.68 -0.23 1dcpA1 LYS 36 HE2 -1.70 -0.05 -0.10 -0.04 2.99 1.10 1dcpA1 LYS 36 HE3 -0.72 0.06 0.04 -0.04 2.99 2.33 1dcpA1 GLN 37 H -0.69 0.27 0.18 -0.55 8.47 7.68 1dcpA1 GLN 37 HA -0.22 0.14 1.01 -0.75 4.36 4.53 1dcpA1 GLN 37 HB2 0.31 -0.02 0.03 -0.04 2.15 2.43 1dcpA1 GLN 37 HB3 -0.13 -0.03 0.10 -0.04 2.02 1.92 1dcpA1 GLN 37 HG2 -0.04 0.00 0.01 -0.04 2.40 2.33 1dcpA1 GLN 37 HG3 -0.18 0.04 -0.24 -0.04 2.39 1.98 1dcpA1 GLN 37 HE21 0.32 -0.02 -0.07 -0.04 6.97 7.15 1dcpA1 GLN 37 HE22 0.15 0.00 -0.05 -0.04 7.69 7.76 1dcpA1 PHE 38 H 0.08 0.85 0.43 -0.55 8.34 9.15 1dcpA1 PHE 38 HA -0.37 0.26 1.19 -0.75 4.62 4.94 1dcpA1 PHE 38 HB2 -0.38 -0.06 0.05 -0.04 3.15 2.72 1dcpA1 PHE 38 HB3 -0.88 0.04 0.06 -0.04 3.06 2.23 1dcpA1 PHE 38 HD2 -0.27 0.08 -0.04 -0.04 7.28 7.01 1dcpA1 PHE 38 HE2 -0.17 0.01 -0.15 -0.04 7.38 7.02 1dcpA1 PHE 38 HZ 0.17 -0.02 -0.16 -0.04 7.32 7.28 1dcpA1 HIS 39 H -0.39 0.29 0.23 -0.55 8.41 7.99 1dcpA1 HIS 39 HA -0.22 0.20 1.06 -0.75 4.63 4.91 1dcpA1 HIS 39 HB2 -0.17 -0.02 -0.17 -0.04 3.26 2.86 1dcpA1 HIS 39 HB3 -0.22 0.02 0.10 -0.04 3.20 3.05 1dcpA1 HIS 39 HD2 -0.02 -0.05 -0.04 -0.04 6.97 6.81 1dcpA1 HIS 39 HE1 -0.00 -0.03 -0.06 -0.04 7.75 7.62 1dcpA1 PHE 40 H -0.51 0.66 0.35 -0.55 8.34 8.28 1dcpA1 PHE 40 HA -0.13 0.26 1.00 -0.75 4.62 4.99 1dcpA1 PHE 40 HB2 -0.26 0.07 0.11 -0.04 3.15 3.04 1dcpA1 PHE 40 HB3 -0.17 -0.20 0.15 -0.04 3.06 2.80 1dcpA1 PHE 40 HD2 -0.20 0.12 -0.07 -0.04 7.28 7.10 1dcpA1 PHE 40 HE2 -0.39 0.06 -0.09 -0.04 7.38 6.91 1dcpA1 PHE 40 HZ -1.63 0.01 -0.10 -0.04 7.32 5.56 1dcpA1 LYS 41 H 0.09 0.19 0.18 -0.55 8.42 8.33 1dcpA1 LYS 41 HA 0.03 0.13 0.51 -0.75 4.32 4.24 1dcpA1 LYS 41 HB2 0.04 0.06 0.14 -0.04 1.87 2.07 1dcpA1 LYS 41 HB3 0.03 0.01 0.17 -0.04 1.79 1.96 1dcpA1 LYS 41 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 1dcpA1 LYS 41 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 1dcpA1 LYS 41 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 1dcpA1 LYS 41 HD3 0.04 0.02 0.06 -0.04 1.68 1.76 1dcpA1 LYS 41 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 1dcpA1 LYS 41 HE3 0.02 0.10 0.03 -0.04 2.99 3.10 1dcpA1 ASP 42 H -0.06 0.11 -0.07 -0.55 8.40 7.83 1dcpA1 ASP 42 HA -0.34 0.20 0.51 -0.75 4.63 4.25 1dcpA1 ASP 42 HB2 -0.02 -0.19 0.17 -0.04 2.71 2.63 1dcpA1 ASP 42 HB3 0.02 0.26 -0.04 -0.04 2.70 2.91 1dcpA1 PHE 43 H -0.29 0.21 0.11 -0.55 8.34 7.81 1dcpA1 PHE 43 HA -0.32 0.34 0.41 -0.75 4.62 4.30 1dcpA1 PHE 43 HB2 -0.32 -0.01 0.02 -0.04 3.15 2.79 1dcpA1 PHE 43 HB3 0.01 -0.01 0.10 -0.04 3.06 3.12 1dcpA1 PHE 43 HD2 -0.04 0.19 0.01 -0.04 7.28 7.40 1dcpA1 PHE 43 HE2 -0.10 0.03 -0.04 -0.04 7.38 7.23 1dcpA1 PHE 43 HZ -0.35 0.04 -0.03 -0.04 7.32 6.94 1dcpA1 ASN 44 H -0.05 0.09 -0.08 -0.55 8.53 7.95 1dcpA1 ASN 44 HA -0.21 0.12 0.39 -0.75 4.76 4.31 1dcpA1 ASN 44 HB2 -0.01 0.03 0.09 -0.04 2.88 2.95 1dcpA1 ASN 44 HB3 -0.06 -0.07 0.05 -0.04 2.79 2.66 1dcpA1 ASN 44 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 1dcpA1 ASN 44 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 1dcpA1 ARG 45 H -0.16 0.04 -0.27 -0.55 8.46 7.51 1dcpA1 ARG 45 HA -0.21 0.11 0.39 -0.75 4.34 3.89 1dcpA1 ARG 45 HB2 -0.15 -0.12 0.09 -0.04 1.90 1.69 1dcpA1 ARG 45 HB3 -0.30 0.13 -0.07 -0.04 1.80 1.51 1dcpA1 ARG 45 HG2 -0.06 0.07 -0.03 -0.04 1.67 1.60 1dcpA1 ARG 45 HG3 -0.08 -0.04 -0.02 -0.04 1.67 1.49 1dcpA1 ARG 45 HD2 -0.02 -0.14 0.01 -0.04 3.22 3.03 1dcpA1 ARG 45 HD3 0.03 0.05 -0.03 -0.04 3.22 3.23 1dcpA1 ALA 46 H -0.37 0.39 -0.18 -0.55 8.40 7.69 1dcpA1 ALA 46 HA -1.03 0.04 0.30 -0.75 4.34 2.89 1dcpA1 ALA 46 HB3 -0.18 0.01 0.09 -0.04 1.41 1.28 1dcpA1 PHE 47 H -0.52 1.04 -0.12 -0.55 8.34 8.19 1dcpA1 PHE 47 HA -0.43 -0.00 0.40 -0.75 4.62 3.84 1dcpA1 PHE 47 HB2 -1.46 0.02 0.07 -0.04 3.15 1.74 1dcpA1 PHE 47 HB3 -0.66 0.00 0.05 -0.04 3.06 2.41 1dcpA1 PHE 47 HD2 -0.21 0.02 -0.10 -0.04 7.28 6.94 1dcpA1 PHE 47 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.22 1dcpA1 PHE 47 HZ -0.06 0.02 -0.03 -0.04 7.32 7.20 1dcpA1 GLY 48 H -0.24 0.72 -0.08 -0.55 8.43 8.29 1dcpA1 GLY 48 HA2 -0.14 -0.03 0.43 -0.51 4.01 3.77 1dcpA1 GLY 48 HA3 -0.13 0.05 0.36 -0.51 4.01 3.77 1dcpA1 PHE 49 H -0.24 0.71 -0.27 -0.55 8.34 7.99 1dcpA1 PHE 49 HA -0.22 0.01 0.31 -0.75 4.62 3.97 1dcpA1 PHE 49 HB2 -0.65 0.01 0.00 -0.04 3.15 2.47 1dcpA1 PHE 49 HB3 -0.61 0.47 0.20 -0.04 3.06 3.08 1dcpA1 PHE 49 HD2 -0.18 0.04 -0.15 -0.04 7.28 6.96 1dcpA1 PHE 49 HE2 -0.06 0.05 -0.09 -0.04 7.38 7.23 1dcpA1 PHE 49 HZ -0.50 -0.02 -0.11 -0.04 7.32 6.65 1dcpA1 MET 50 H -0.42 0.49 -0.04 -0.55 8.47 7.95 1dcpA1 MET 50 HA -0.64 0.01 0.33 -0.75 4.52 3.47 1dcpA1 MET 50 HB2 -1.07 0.08 0.09 -0.04 2.15 1.20 1dcpA1 MET 50 HB3 -1.08 -0.06 -0.06 -0.04 2.03 0.79 1dcpA1 MET 50 HG2 -1.68 -0.04 -0.05 -0.04 2.63 0.82 1dcpA1 MET 50 HG3 -0.40 0.09 -0.01 -0.04 2.56 2.19 1dcpA1 MET 50 HE3 -0.97 -0.01 -0.10 -0.04 2.10 0.99 1dcpA1 THR 51 H -0.55 0.53 -0.40 -0.55 8.28 7.32 1dcpA1 THR 51 HA -0.23 -0.01 0.46 -0.75 4.39 3.86 1dcpA1 THR 51 HB -0.18 0.14 0.16 -0.04 4.32 4.40 1dcpA1 THR 51 HG23 -0.06 -0.03 -0.04 -0.04 1.22 1.06 1dcpA1 ARG 52 H -0.15 0.55 -0.03 -0.55 8.46 8.27 1dcpA1 ARG 52 HA 0.01 -0.01 0.35 -0.75 4.34 3.94 1dcpA1 ARG 52 HB2 -0.03 0.10 0.13 -0.04 1.90 2.06 1dcpA1 ARG 52 HB3 0.12 -0.05 0.04 -0.04 1.80 1.86 1dcpA1 ARG 52 HG2 -0.01 -0.08 0.04 -0.04 1.67 1.58 1dcpA1 ARG 52 HG3 -0.06 0.29 0.12 -0.04 1.67 1.98 1dcpA1 ARG 52 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 1dcpA1 ARG 52 HD3 -0.02 0.06 -0.00 -0.04 3.22 3.22 1dcpA1 VAL 53 H -0.15 0.54 -0.24 -0.55 8.24 7.84 1dcpA1 VAL 53 HA 0.12 -0.01 0.41 -0.75 4.13 3.90 1dcpA1 VAL 53 HB 0.19 0.15 0.11 -0.04 2.12 2.54 1dcpA1 VAL 53 HG13 -0.18 -0.03 -0.15 -0.04 0.97 0.57 1dcpA1 VAL 53 HG23 -0.47 0.05 -0.02 -0.04 0.95 0.47 1dcpA1 ALA 54 H 0.13 0.89 -0.01 -0.55 8.40 8.86 1dcpA1 ALA 54 HA 0.10 -0.05 0.42 -0.75 4.34 4.06 1dcpA1 ALA 54 HB3 0.12 0.02 0.12 -0.04 1.41 1.63 1dcpA1 LEU 55 H -0.02 0.57 -0.29 -0.55 8.37 8.08 1dcpA1 LEU 55 HA -0.03 -0.03 0.33 -0.75 4.35 3.87 1dcpA1 LEU 55 HB2 -0.02 0.16 0.17 -0.04 1.64 1.91 1dcpA1 LEU 55 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 1dcpA1 LEU 55 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 1dcpA1 LEU 55 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1dcpA1 LEU 55 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1dcpA1 GLN 56 H -0.17 0.53 -0.02 -0.55 8.47 8.27 1dcpA1 GLN 56 HA -0.30 -0.00 0.53 -0.75 4.36 3.83 1dcpA1 GLN 56 HB2 -0.62 0.14 0.22 -0.04 2.15 1.85 1dcpA1 GLN 56 HB3 -0.63 -0.05 -0.03 -0.04 2.02 1.27 1dcpA1 GLN 56 HG2 -0.71 0.01 0.03 -0.04 2.40 1.69 1dcpA1 GLN 56 HG3 -3.31 -0.02 0.01 -0.04 2.39 -0.97 1dcpA1 GLN 56 HE21 -0.21 -0.02 -0.01 -0.04 6.97 6.69 1dcpA1 GLN 56 HE22 -0.25 0.02 -0.01 -0.04 7.69 7.40 1dcpA1 ALA 57 H -0.20 0.83 0.00 -0.55 8.40 8.48 1dcpA1 ALA 57 HA -0.29 0.09 0.44 -0.75 4.34 3.82 1dcpA1 ALA 57 HB3 -0.29 0.02 0.12 -0.04 1.41 1.22 1dcpA1 GLU 58 H -0.11 0.61 -0.16 -0.55 8.60 8.40 1dcpA1 GLU 58 HA -0.00 -0.03 0.40 -0.75 4.29 3.91 1dcpA1 GLU 58 HB2 -0.01 0.15 0.13 -0.04 2.09 2.32 1dcpA1 GLU 58 HB3 0.00 -0.02 -0.08 -0.04 1.99 1.85 1dcpA1 GLU 58 HG2 0.13 0.00 0.02 -0.04 2.34 2.45 1dcpA1 GLU 58 HG3 0.06 -0.03 -0.01 -0.04 2.34 2.32 1dcpA1 LYS 59 H -0.11 0.48 -0.09 -0.55 8.42 8.15 1dcpA1 LYS 59 HA -0.06 -0.02 0.43 -0.75 4.32 3.92 1dcpA1 LYS 59 HB2 -0.09 0.02 0.16 -0.04 1.87 1.92 1dcpA1 LYS 59 HB3 -0.14 0.06 0.21 -0.04 1.79 1.88 1dcpA1 LYS 59 HG2 -0.08 -0.00 -0.16 -0.04 1.46 1.17 1dcpA1 LYS 59 HG3 -0.06 -0.03 0.07 -0.04 1.46 1.40 1dcpA1 LYS 59 HD2 -0.10 0.01 0.00 -0.04 1.69 1.56 1dcpA1 LYS 59 HD3 -0.08 -0.04 -0.02 -0.04 1.68 1.50 1dcpA1 LYS 59 HE2 -0.04 0.01 0.01 -0.04 2.99 2.92 1dcpA1 LYS 59 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1dcpA1 LEU 60 H -0.15 0.62 -0.14 -0.55 8.37 8.15 1dcpA1 LEU 60 HA -0.09 0.04 0.50 -0.75 4.35 4.04 1dcpA1 LEU 60 HB2 -0.15 0.11 0.06 -0.04 1.64 1.61 1dcpA1 LEU 60 HB3 -0.11 -0.12 -0.08 -0.04 1.64 1.28 1dcpA1 LEU 60 HG -0.20 0.20 0.01 -0.04 1.64 1.61 1dcpA1 LEU 60 HD13 -0.18 -0.04 -0.08 -0.04 0.93 0.59 1dcpA1 LEU 60 HD23 -0.12 -0.02 -0.08 -0.04 0.89 0.63 1dcpA1 ASP 61 H -0.16 0.52 0.01 -0.55 8.40 8.23 1dcpA1 ASP 61 HA 0.01 -0.01 0.32 -0.75 4.63 4.19 1dcpA1 ASP 61 HB2 0.00 0.07 -0.29 -0.04 2.71 2.45 1dcpA1 ASP 61 HB3 0.03 -0.01 0.39 -0.04 2.70 3.06 1dcpA1 HIS 62 H -0.38 0.67 0.07 -0.55 8.41 8.22 1dcpA1 HIS 62 HA -0.07 0.05 0.74 -0.75 4.63 4.59 1dcpA1 HIS 62 HB2 -0.11 0.09 -0.25 -0.04 3.26 2.95 1dcpA1 HIS 62 HB3 -0.18 -0.02 -0.01 -0.04 3.20 2.94 1dcpA1 HIS 62 HD2 -0.13 0.01 -0.26 -0.04 6.97 6.55 1dcpA1 HIS 62 HE1 -0.04 -0.10 -0.09 -0.04 7.75 7.48 1dcpA1 HIS 63 H -0.09 0.14 0.11 -0.55 8.41 8.03 1dcpA1 HIS 63 HA -0.24 0.25 1.13 -0.75 4.63 5.02 1dcpA1 HIS 63 HB2 -0.13 -0.02 -0.01 -0.04 3.26 3.06 1dcpA1 HIS 63 HB3 -0.17 0.09 0.08 -0.04 3.20 3.16 1dcpA1 HIS 63 HD2 -0.05 0.03 -0.08 -0.04 6.97 6.81 1dcpA1 HIS 63 HE1 -0.03 0.04 -0.16 -0.04 7.75 7.55 1dcpA1 PRO 64 HA -0.19 0.17 0.67 -0.51 4.44 4.59 1dcpA1 PRO 64 HB2 -1.00 0.00 -0.34 -0.04 2.28 0.90 1dcpA1 PRO 64 HB3 -0.42 0.02 -0.06 -0.04 2.02 1.51 1dcpA1 PRO 64 HG2 -1.83 0.02 0.00 -0.04 2.03 0.19 1dcpA1 PRO 64 HG3 -1.11 0.05 -0.05 -0.04 2.03 0.88 1dcpA1 PRO 64 HD2 -0.36 0.10 0.27 -0.04 3.68 3.65 1dcpA1 PRO 64 HD3 -0.38 0.22 0.06 -0.04 3.65 3.51 1dcpA1 GLU 65 H -0.02 0.44 0.23 -0.55 8.60 8.71 1dcpA1 GLU 65 HA 0.10 0.14 0.75 -0.75 4.29 4.53 1dcpA1 GLU 65 HB2 0.12 0.23 0.31 -0.04 2.09 2.71 1dcpA1 GLU 65 HB3 0.19 -0.04 0.15 -0.04 1.99 2.25 1dcpA1 GLU 65 HG2 0.14 0.00 -0.00 -0.04 2.34 2.43 1dcpA1 GLU 65 HG3 0.12 0.02 -0.05 -0.04 2.34 2.38 1dcpA1 TRP 66 H 0.54 0.28 0.11 -0.55 7.97 8.35 1dcpA1 TRP 66 HA 0.27 0.44 1.14 -0.75 4.62 5.72 1dcpA1 TRP 66 HB2 0.20 0.01 -0.00 -0.04 3.23 3.39 1dcpA1 TRP 66 HB3 0.20 -0.03 0.01 -0.04 3.23 3.36 1dcpA1 TRP 66 HD1 0.12 -0.03 0.14 -0.04 7.22 7.42 1dcpA1 TRP 66 HE1 0.05 0.01 -0.01 -0.04 10.20 10.21 1dcpA1 TRP 66 HE3 0.05 0.02 -0.13 -0.04 7.59 7.49 1dcpA1 TRP 66 HZ2 -0.05 -0.01 -0.01 -0.04 7.44 7.33 1dcpA1 TRP 66 HZ3 -0.42 0.00 -0.05 -0.04 7.13 6.63 1dcpA1 TRP 66 HH2 -0.21 0.14 0.07 -0.04 7.19 7.15 1dcpA1 PHE 67 H 0.59 0.37 0.33 -0.55 8.34 9.08 1dcpA1 PHE 67 HA 0.21 0.15 0.84 -0.75 4.62 5.06 1dcpA1 PHE 67 HB2 0.25 0.03 -0.04 -0.04 3.15 3.34 1dcpA1 PHE 67 HB3 0.40 -0.07 0.11 -0.04 3.06 3.46 1dcpA1 PHE 67 HD2 0.31 -0.02 -0.11 -0.04 7.28 7.42 1dcpA1 PHE 67 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.40 1dcpA1 PHE 67 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.30 1dcpA1 ASN 68 H -0.47 0.27 0.19 -0.55 8.53 7.97 1dcpA1 ASN 68 HA -0.06 0.37 1.06 -0.75 4.76 5.37 1dcpA1 ASN 68 HB2 -0.09 0.06 -0.13 -0.04 2.88 2.68 1dcpA1 ASN 68 HB3 -0.13 -0.04 -0.04 -0.04 2.79 2.54 1dcpA1 ASN 68 HD21 0.21 0.27 -0.25 -0.04 7.03 7.22 1dcpA1 ASN 68 HD22 0.04 0.21 -0.25 -0.04 7.74 7.71 1dcpA1 VAL 69 H -0.03 0.55 0.06 -0.55 8.24 8.27 1dcpA1 VAL 69 HA -0.10 0.11 0.66 -0.75 4.13 4.05 1dcpA1 VAL 69 HB -0.12 0.08 0.00 -0.04 2.12 2.05 1dcpA1 VAL 69 HG13 0.24 -0.01 0.02 -0.04 0.97 1.19 1dcpA1 VAL 69 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.96 1dcpA1 TYR 70 H 0.04 0.16 0.03 -0.55 8.29 7.98 1dcpA1 TYR 70 HA -0.03 0.01 0.39 -0.75 4.56 4.17 1dcpA1 TYR 70 HB2 -0.04 0.02 -0.01 -0.04 3.06 2.98 1dcpA1 TYR 70 HB3 0.02 0.04 0.05 -0.04 2.98 3.05 1dcpA1 TYR 70 HD2 -0.05 0.03 0.04 -0.04 7.15 7.13 1dcpA1 TYR 70 HE2 0.05 0.05 0.05 -0.04 6.85 6.96 1dcpA1 ASN 71 H 0.08 0.18 0.25 -0.55 8.53 8.49 1dcpA1 ASN 71 HA -0.16 0.24 0.91 -0.75 4.76 4.99 1dcpA1 ASN 71 HB2 -0.26 0.04 -0.06 -0.04 2.88 2.55 1dcpA1 ASN 71 HB3 -0.66 -0.21 -0.20 -0.04 2.79 1.69 1dcpA1 ASN 71 HD21 0.05 -0.07 0.01 -0.04 7.03 6.99 1dcpA1 ASN 71 HD22 -0.23 0.46 0.08 -0.04 7.74 8.01 1dcpA1 LYS 72 H 0.04 0.36 -0.00 -0.55 8.42 8.26 1dcpA1 LYS 72 HA -0.04 0.29 1.19 -0.75 4.32 5.00 1dcpA1 LYS 72 HB2 -0.08 0.03 0.04 -0.04 1.87 1.83 1dcpA1 LYS 72 HB3 0.09 -0.03 0.09 -0.04 1.79 1.90 1dcpA1 LYS 72 HG2 0.10 0.01 0.22 -0.04 1.46 1.74 1dcpA1 LYS 72 HG3 0.15 -0.02 -0.02 -0.04 1.46 1.53 1dcpA1 LYS 72 HD2 0.16 -0.01 -0.12 -0.04 1.69 1.68 1dcpA1 LYS 72 HD3 0.17 -0.02 0.06 -0.04 1.68 1.85 1dcpA1 LYS 72 HE2 0.28 0.03 -0.03 -0.04 2.99 3.23 1dcpA1 LYS 72 HE3 0.20 -0.03 -0.01 -0.04 2.99 3.11 1dcpA1 VAL 73 H 0.00 0.57 0.30 -0.55 8.24 8.56 1dcpA1 VAL 73 HA 0.09 0.37 1.07 -0.75 4.13 4.91 1dcpA1 VAL 73 HB 0.09 0.05 0.02 -0.04 2.12 2.24 1dcpA1 VAL 73 HG13 0.22 0.01 -0.29 -0.04 0.97 0.87 1dcpA1 VAL 73 HG23 0.41 -0.01 -0.21 -0.04 0.95 1.10 1dcpA1 HIS 74 H 0.34 0.38 0.32 -0.55 8.41 8.91 1dcpA1 HIS 74 HA 0.08 0.14 0.99 -0.75 4.63 5.09 1dcpA1 HIS 74 HB2 0.41 -0.08 0.12 -0.04 3.26 3.67 1dcpA1 HIS 74 HB3 0.49 0.04 -0.01 -0.04 3.20 3.67 1dcpA1 HIS 74 HD2 0.61 -0.01 -0.07 -0.04 6.97 7.46 1dcpA1 HIS 74 HE1 0.16 0.02 -0.08 -0.04 7.75 7.80 1dcpA1 ILE 75 H 0.01 1.05 0.46 -0.55 8.25 9.23 1dcpA1 ILE 75 HA 0.41 0.30 1.29 -0.75 4.18 5.43 1dcpA1 ILE 75 HB 0.42 0.02 0.06 -0.04 1.89 2.35 1dcpA1 ILE 75 HG12 0.62 0.04 -0.28 -0.04 1.49 1.82 1dcpA1 ILE 75 HG13 0.42 0.01 -0.42 -0.04 1.21 1.17 1dcpA1 ILE 75 HG23 0.35 -0.03 -0.19 -0.04 0.93 1.03 1dcpA1 ILE 75 HD13 0.47 -0.00 -0.14 -0.04 0.88 1.16 1dcpA1 THR 76 H 0.27 0.49 0.29 -0.55 8.28 8.78 1dcpA1 THR 76 HA 0.44 0.33 1.23 -0.75 4.39 5.63 1dcpA1 THR 76 HB 0.23 -0.02 0.12 -0.04 4.32 4.62 1dcpA1 THR 76 HG23 0.19 0.00 -0.20 -0.04 1.22 1.17 1dcpA1 LEU 77 H 0.29 0.58 0.27 -0.55 8.37 8.97 1dcpA1 LEU 77 HA 0.06 0.25 1.19 -0.75 4.35 5.08 1dcpA1 LEU 77 HB2 0.01 -0.07 0.01 -0.04 1.64 1.54 1dcpA1 LEU 77 HB3 0.09 -0.04 0.04 -0.04 1.64 1.69 1dcpA1 LEU 77 HG 0.23 -0.03 -0.31 -0.04 1.64 1.49 1dcpA1 LEU 77 HD13 -0.31 0.03 -0.04 -0.04 0.93 0.57 1dcpA1 LEU 77 HD23 0.02 0.02 -0.15 -0.04 0.89 0.73 1dcpA1 SER 78 H -0.02 0.49 0.25 -0.55 8.46 8.63 1dcpA1 SER 78 HA -0.01 0.07 0.46 -0.75 4.49 4.25 1dcpA1 SER 78 HB2 -0.04 -0.04 -0.41 -0.04 3.95 3.43 1dcpA1 SER 78 HB3 -0.23 -0.02 -0.31 -0.04 3.93 3.33 1dcpA1 THR 79 H -0.04 0.68 0.14 -0.55 8.28 8.50 1dcpA1 THR 79 HA 0.05 0.18 1.00 -0.75 4.39 4.86 1dcpA1 THR 79 HB 0.03 0.15 0.11 -0.04 4.32 4.57 1dcpA1 THR 79 HG23 0.10 -0.03 -0.06 -0.04 1.22 1.19 1dcpA1 HIS 80 H -0.05 0.24 0.14 -0.55 8.41 8.20 1dcpA1 HIS 80 HA 0.02 0.09 0.41 -0.75 4.63 4.39 1dcpA1 HIS 80 HB2 0.01 -0.00 0.16 -0.04 3.26 3.40 1dcpA1 HIS 80 HB3 0.01 0.05 0.08 -0.04 3.20 3.30 1dcpA1 HIS 80 HD2 0.01 0.01 -0.03 -0.04 6.97 6.91 1dcpA1 HIS 80 HE1 -0.04 0.08 -0.02 -0.04 7.75 7.73 1dcpA1 GLU 81 H 0.12 0.06 -0.08 -0.55 8.60 8.15 1dcpA1 GLU 81 HA 0.07 0.06 0.29 -0.75 4.29 3.96 1dcpA1 GLU 81 HB2 0.08 -0.07 0.09 -0.04 2.09 2.15 1dcpA1 GLU 81 HB3 0.06 0.06 -0.04 -0.04 1.99 2.03 1dcpA1 GLU 81 HG2 0.05 0.04 0.02 -0.04 2.34 2.40 1dcpA1 GLU 81 HG3 0.06 -0.01 0.07 -0.04 2.34 2.42 1dcpA1 CYS 82 H 0.04 0.03 -0.16 -0.55 8.50 7.86 1dcpA1 CYS 82 HA 0.02 0.22 0.91 -0.75 4.58 4.97 1dcpA1 CYS 82 HB2 0.01 -0.06 0.22 -0.04 2.97 3.10 1dcpA1 CYS 82 HB3 0.03 0.10 0.04 -0.04 2.97 3.10 1dcpA1 ALA 83 H 0.02 0.59 -0.21 -0.55 8.40 8.24 1dcpA1 ALA 83 HA -0.02 0.05 0.33 -0.75 4.34 3.95 1dcpA1 ALA 83 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1dcpA1 GLY 84 H -0.02 0.20 -0.11 -0.55 8.43 7.95 1dcpA1 GLY 84 HA2 -0.01 0.17 0.55 -0.51 4.01 4.21 1dcpA1 GLY 84 HA3 -0.00 0.09 0.42 -0.51 4.01 4.01 1dcpA1 LEU 85 H 0.00 0.12 0.13 -0.55 8.37 8.08 1dcpA1 LEU 85 HA -0.00 -0.00 0.56 -0.75 4.35 4.15 1dcpA1 LEU 85 HB2 0.00 0.03 0.04 -0.04 1.64 1.68 1dcpA1 LEU 85 HB3 -0.01 -0.01 -0.11 -0.04 1.64 1.46 1dcpA1 LEU 85 HG 0.02 0.02 -0.27 -0.04 1.64 1.37 1dcpA1 LEU 85 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 1dcpA1 LEU 85 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1dcpA1 SER 86 H -0.04 0.11 0.18 -0.55 8.46 8.17 1dcpA1 SER 86 HA -0.01 0.21 0.78 -0.75 4.49 4.71 1dcpA1 SER 86 HB2 0.00 0.14 0.14 -0.04 3.95 4.20 1dcpA1 SER 86 HB3 0.00 0.13 -0.29 -0.04 3.93 3.73 1dcpA1 GLU 87 H -0.06 0.30 0.18 -0.55 8.60 8.48 1dcpA1 GLU 87 HA -0.08 0.10 0.38 -0.75 4.29 3.94 1dcpA1 GLU 87 HB2 -0.09 0.05 0.19 -0.04 2.09 2.20 1dcpA1 GLU 87 HB3 -0.13 0.06 0.06 -0.04 1.99 1.94 1dcpA1 GLU 87 HG2 -0.08 0.05 0.03 -0.04 2.34 2.30 1dcpA1 GLU 87 HG3 -0.06 -0.01 0.09 -0.04 2.34 2.31 1dcpA1 ARG 88 H -0.19 0.09 -0.27 -0.55 8.46 7.54 1dcpA1 ARG 88 HA -0.25 0.10 0.32 -0.75 4.34 3.76 1dcpA1 ARG 88 HB2 -0.57 -0.13 0.03 -0.04 1.90 1.20 1dcpA1 ARG 88 HB3 -0.92 0.11 -0.09 -0.04 1.80 0.87 1dcpA1 ARG 88 HG2 -0.25 0.07 0.00 -0.04 1.67 1.45 1dcpA1 ARG 88 HG3 -0.22 -0.08 0.04 -0.04 1.67 1.37 1dcpA1 ARG 88 HD2 -0.22 -0.06 -0.01 -0.04 3.22 2.90 1dcpA1 ARG 88 HD3 -0.25 0.12 -0.05 -0.04 3.22 3.00 1dcpA1 ASP 89 H -0.23 0.07 -0.11 -0.55 8.40 7.59 1dcpA1 ASP 89 HA -0.00 0.08 0.31 -0.75 4.63 4.26 1dcpA1 ASP 89 HB2 -0.07 0.02 0.05 -0.04 2.71 2.67 1dcpA1 ASP 89 HB3 -0.06 0.08 -0.11 -0.04 2.70 2.57 1dcpA1 ILE 90 H -0.14 0.28 -0.72 -0.55 8.25 7.12 1dcpA1 ILE 90 HA -0.20 0.04 0.36 -0.75 4.18 3.63 1dcpA1 ILE 90 HB -0.11 0.45 0.23 -0.04 1.89 2.43 1dcpA1 ILE 90 HG12 -0.10 0.09 -0.07 -0.04 1.49 1.37 1dcpA1 ILE 90 HG13 -0.07 -0.08 -0.14 -0.04 1.21 0.88 1dcpA1 ILE 90 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.61 1dcpA1 ILE 90 HD13 -0.10 -0.01 -0.16 -0.04 0.88 0.57 1dcpA1 ASN 91 H -0.13 0.57 0.20 -0.55 8.53 8.63 1dcpA1 ASN 91 HA -0.06 0.03 0.38 -0.75 4.76 4.35 1dcpA1 ASN 91 HB2 -0.13 0.00 0.15 -0.04 2.88 2.86 1dcpA1 ASN 91 HB3 -0.08 -0.00 -0.05 -0.04 2.79 2.62 1dcpA1 ASN 91 HD21 -0.11 -0.03 -0.09 -0.04 7.03 6.76 1dcpA1 ASN 91 HD22 -0.12 0.03 -0.04 -0.04 7.74 7.56 1dcpA1 LEU 92 H -0.12 0.74 -0.12 -0.55 8.37 8.31 1dcpA1 LEU 92 HA -0.02 0.02 0.36 -0.75 4.35 3.96 1dcpA1 LEU 92 HB2 -0.08 0.01 -0.03 -0.04 1.64 1.50 1dcpA1 LEU 92 HB3 -0.06 0.04 0.01 -0.04 1.64 1.60 1dcpA1 LEU 92 HG -0.00 -0.02 -0.25 -0.04 1.64 1.32 1dcpA1 LEU 92 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.74 1dcpA1 LEU 92 HD23 0.03 -0.00 -0.17 -0.04 0.89 0.71 1dcpA1 ALA 93 H -0.17 0.63 -0.25 -0.55 8.40 8.06 1dcpA1 ALA 93 HA -0.12 -0.04 0.32 -0.75 4.34 3.75 1dcpA1 ALA 93 HB3 -0.77 0.05 0.10 -0.04 1.41 0.75 1dcpA1 SER 94 H -0.06 0.49 -0.47 -0.55 8.46 7.86 1dcpA1 SER 94 HA 0.02 0.01 0.36 -0.75 4.49 4.12 1dcpA1 SER 94 HB2 0.03 0.13 0.16 -0.04 3.95 4.24 1dcpA1 SER 94 HB3 0.02 -0.08 0.04 -0.04 3.93 3.86 1dcpA1 PHE 95 H 0.18 0.56 -0.06 -0.55 8.34 8.46 1dcpA1 PHE 95 HA 0.02 -0.04 0.41 -0.75 4.62 4.26 1dcpA1 PHE 95 HB2 -0.03 0.00 0.12 -0.04 3.15 3.20 1dcpA1 PHE 95 HB3 -0.02 0.20 0.23 -0.04 3.06 3.42 1dcpA1 PHE 95 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.12 1dcpA1 PHE 95 HE2 -0.04 -0.01 -0.16 -0.04 7.38 7.12 1dcpA1 PHE 95 HZ -0.03 0.01 -0.07 -0.04 7.32 7.19 1dcpA1 ILE 96 H 0.26 0.68 -0.14 -0.55 8.25 8.49 1dcpA1 ILE 96 HA 0.19 -0.05 0.26 -0.75 4.18 3.82 1dcpA1 ILE 96 HB 0.49 0.18 0.09 -0.04 1.89 2.60 1dcpA1 ILE 96 HG12 0.21 -0.07 -0.05 -0.04 1.49 1.55 1dcpA1 ILE 96 HG13 0.21 0.19 -0.17 -0.04 1.21 1.41 1dcpA1 ILE 96 HG23 0.38 -0.02 -0.15 -0.04 0.93 1.11 1dcpA1 ILE 96 HD13 0.36 -0.02 -0.13 -0.04 0.88 1.05 1dcpA1 GLU 97 H 0.23 0.51 -0.37 -0.55 8.60 8.42 1dcpA1 GLU 97 HA 0.32 -0.02 0.39 -0.75 4.29 4.23 1dcpA1 GLU 97 HB2 0.15 0.22 0.21 -0.04 2.09 2.63 1dcpA1 GLU 97 HB3 0.15 -0.07 0.02 -0.04 1.99 2.05 1dcpA1 GLU 97 HG2 0.52 0.14 0.04 -0.04 2.34 3.00 1dcpA1 GLU 97 HG3 0.30 -0.04 0.01 -0.04 2.34 2.57 1dcpA1 GLN 98 H -0.04 0.46 -0.00 -0.55 8.47 8.34 1dcpA1 GLN 98 HA -0.02 -0.01 0.41 -0.75 4.36 3.99 1dcpA1 GLN 98 HB2 -0.36 0.02 0.05 -0.04 2.15 1.82 1dcpA1 GLN 98 HB3 -0.12 -0.07 0.02 -0.04 2.02 1.81 1dcpA1 GLN 98 HG2 -0.07 0.25 0.14 -0.04 2.40 2.67 1dcpA1 GLN 98 HG3 -0.15 -0.07 0.04 -0.04 2.39 2.17 1dcpA1 GLN 98 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1dcpA1 GLN 98 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.59 1dcpA1 VAL 99 H -0.30 0.59 -0.12 -0.55 8.24 7.85 1dcpA1 VAL 99 HA -0.09 -0.04 0.40 -0.75 4.13 3.65 1dcpA1 VAL 99 HB 0.08 0.14 0.08 -0.04 2.12 2.38 1dcpA1 VAL 99 HG13 0.06 -0.02 -0.05 -0.04 0.97 0.91 1dcpA1 VAL 99 HG23 -0.55 0.03 -0.06 -0.04 0.95 0.34 1dcpA1 ALA 100 H 0.17 0.61 -0.21 -0.55 8.40 8.43 1dcpA1 ALA 100 HA 0.18 -0.05 0.24 -0.75 4.34 3.95 1dcpA1 ALA 100 HB3 0.18 0.00 0.07 -0.04 1.41 1.62 1dcpA1 VAL 101 H 0.07 0.48 -0.24 -0.55 8.24 8.00 1dcpA1 VAL 101 HA 0.05 0.01 0.43 -0.75 4.13 3.87 1dcpA1 VAL 101 HB 0.02 0.19 0.20 -0.04 2.12 2.49 1dcpA1 VAL 101 HG13 0.02 -0.04 -0.15 -0.04 0.97 0.76 1dcpA1 VAL 101 HG23 0.04 0.03 0.06 -0.04 0.95 1.04 1dcpA1 SER 102 H 0.03 0.46 -0.20 -0.55 8.46 8.20 1dcpA1 SER 102 HA 0.01 -0.02 0.35 -0.75 4.49 4.09 1dcpA1 SER 102 HB2 0.00 -0.08 0.24 -0.04 3.95 4.08 1dcpA1 SER 102 HB3 -0.00 -0.09 0.15 -0.04 3.93 3.94 1dcpA1 MET 103 H 0.06 0.52 -1.05 -0.55 8.47 7.46 1dcpA1 MET 103 HA 0.02 0.06 1.20 -0.75 4.52 5.05 1dcpA1 MET 103 HB2 0.20 0.09 0.07 -0.04 2.15 2.46 1dcpA1 MET 103 HB3 -0.00 -0.21 0.01 -0.04 2.03 1.79 1dcpA1 MET 103 HG2 0.01 0.31 -0.79 -0.04 2.63 2.12 1dcpA1 MET 103 HG3 0.04 0.07 -0.25 -0.04 2.56 2.38 1dcpA1 MET 103 HE3 -0.04 0.01 -0.06 -0.04 2.10 1.97 1dcpA1 THR 104 H 0.02 0.15 -0.07 -0.55 8.28 7.83 1dcpA1 THR 104 HA 0.04 0.15 0.58 -0.75 4.39 4.41 1dcpA1 THR 104 HB 0.02 0.02 -0.01 -0.04 4.32 4.31 1dcpA1 THR 104 HG23 0.02 -0.01 0.06 -0.04 1.22 1.24