============================================================================= 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 22.181 24.727 13.828 -99.200 -91.000 TRP 20 1.040 41.713 21.909 18.047 -99.200 -91.000 TRP6 20 1.020 40.459 23.122 19.642 -99.200 -91.000 PHE 30 1.000 41.227 19.373 26.646 -99.200 -91.000 PHE 33 1.000 45.184 26.052 21.469 -99.200 -91.000 HIS 34 0.900 53.615 25.525 27.728 -99.200 -91.000 PHE 35 1.000 49.337 30.683 23.327 -99.200 -91.000 PHE 38 1.000 47.822 36.961 31.774 -99.200 -91.000 PHE 42 1.000 43.311 38.446 28.905 -99.200 -91.000 PHE 44 1.000 44.957 31.345 21.899 -99.200 -91.000 HIS 57 0.900 29.826 27.998 19.064 -99.200 -91.000 HIS 58 0.900 30.312 33.982 23.643 -99.200 -91.000 TRP 61 1.040 37.840 30.793 27.357 -99.200 -91.000 TRP6 61 1.020 38.865 32.119 25.652 -99.200 -91.000 PHE 62 1.000 42.508 26.493 34.532 -99.200 -91.000 TYR 65 0.840 53.330 32.926 33.154 -99.200 -91.000 HIS 69 0.900 44.407 22.884 29.783 -99.200 -91.000 HIS 75 0.900 26.319 25.124 25.531 -99.200 -91.000 PHE 90 1.000 39.541 33.699 14.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dcoB1 HIS 6 HA -0.03 -0.13 0.19 -0.75 4.63 3.90 1dcoB1 HIS 6 HB2 -0.01 0.06 0.02 -0.04 3.26 3.29 1dcoB1 HIS 6 HB3 -0.02 -0.09 0.17 -0.04 3.20 3.22 1dcoB1 HIS 6 HD2 -0.05 -0.16 0.10 -0.04 6.97 6.81 1dcoB1 HIS 6 HE1 -0.02 0.06 0.04 -0.04 7.75 7.79 1dcoB1 ARG 7 H 0.02 0.28 0.07 -0.55 8.46 8.27 1dcoB1 ARG 7 HA 0.03 0.28 0.90 -0.75 4.34 4.79 1dcoB1 ARG 7 HB2 0.04 -0.01 -0.19 -0.04 1.90 1.70 1dcoB1 ARG 7 HB3 0.02 -0.04 -0.02 -0.04 1.80 1.72 1dcoB1 ARG 7 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1dcoB1 ARG 7 HG3 0.02 0.03 0.03 -0.04 1.67 1.71 1dcoB1 ARG 7 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1dcoB1 ARG 7 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1dcoB1 LEU 8 H 0.01 0.52 0.11 -0.55 8.37 8.46 1dcoB1 LEU 8 HA -0.00 -0.06 0.45 -0.75 4.35 3.98 1dcoB1 LEU 8 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 1dcoB1 LEU 8 HB3 -0.00 -0.03 -0.09 -0.04 1.64 1.48 1dcoB1 LEU 8 HG -0.01 0.00 -0.39 -0.04 1.64 1.21 1dcoB1 LEU 8 HD13 -0.02 -0.00 -0.19 -0.04 0.93 0.68 1dcoB1 LEU 8 HD23 -0.01 -0.02 -0.20 -0.04 0.89 0.61 1dcoB1 SER 9 H -0.01 0.11 0.36 -0.55 8.46 8.38 1dcoB1 SER 9 HA 0.00 0.19 0.70 -0.75 4.49 4.63 1dcoB1 SER 9 HB2 -0.00 0.05 0.15 -0.04 3.95 4.11 1dcoB1 SER 9 HB3 -0.01 0.20 0.22 -0.04 3.93 4.31 1dcoB1 ALA 10 H 0.00 0.26 0.13 -0.55 8.40 8.25 1dcoB1 ALA 10 HA 0.00 0.11 0.32 -0.75 4.34 4.01 1dcoB1 ALA 10 HB3 0.00 0.04 0.06 -0.04 1.41 1.48 1dcoB1 GLU 11 H -0.00 0.08 -0.29 -0.55 8.60 7.84 1dcoB1 GLU 11 HA -0.00 0.11 0.37 -0.75 4.29 4.02 1dcoB1 GLU 11 HB2 -0.00 0.06 0.06 -0.04 2.09 2.17 1dcoB1 GLU 11 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.96 1dcoB1 GLU 11 HG2 -0.01 0.09 -0.96 -0.04 2.34 1.42 1dcoB1 GLU 11 HG3 -0.01 0.05 -0.13 -0.04 2.34 2.21 1dcoB1 GLU 12 H -0.01 0.09 -0.04 -0.55 8.60 8.10 1dcoB1 GLU 12 HA -0.01 0.06 0.40 -0.75 4.29 3.98 1dcoB1 GLU 12 HB2 -0.01 0.08 0.25 -0.04 2.09 2.37 1dcoB1 GLU 12 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 1dcoB1 GLU 12 HG2 -0.02 0.05 0.07 -0.04 2.34 2.41 1dcoB1 GLU 12 HG3 -0.01 -0.06 0.14 -0.04 2.34 2.37 1dcoB1 ARG 13 H -0.00 0.52 -0.28 -0.55 8.46 8.14 1dcoB1 ARG 13 HA -0.00 -0.08 0.30 -0.75 4.34 3.80 1dcoB1 ARG 13 HB2 0.00 0.16 0.04 -0.04 1.90 2.07 1dcoB1 ARG 13 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.72 1dcoB1 ARG 13 HG2 -0.00 -0.12 -0.17 -0.04 1.67 1.34 1dcoB1 ARG 13 HG3 0.00 0.01 -0.76 -0.04 1.67 0.88 1dcoB1 ARG 13 HD2 0.01 0.01 -0.12 -0.04 3.22 3.08 1dcoB1 ARG 13 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 1dcoB1 ASP 14 H 0.00 0.73 0.00 -0.55 8.40 8.59 1dcoB1 ASP 14 HA 0.01 0.02 0.48 -0.75 4.63 4.38 1dcoB1 ASP 14 HB2 0.00 -0.03 0.12 -0.04 2.71 2.76 1dcoB1 ASP 14 HB3 0.00 0.02 0.07 -0.04 2.70 2.76 1dcoB1 GLN 15 H -0.00 0.37 -0.40 -0.55 8.47 7.89 1dcoB1 GLN 15 HA -0.00 0.13 0.82 -0.75 4.36 4.56 1dcoB1 LEU 16 H -0.01 0.53 0.14 -0.55 8.37 8.48 1dcoB1 LEU 16 HA -0.01 0.14 0.66 -0.75 4.35 4.38 1dcoB1 LEU 16 HB2 -0.02 -0.09 0.02 -0.04 1.64 1.51 1dcoB1 LEU 16 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.52 1dcoB1 LEU 16 HG -0.01 0.38 0.17 -0.04 1.64 2.14 1dcoB1 LEU 16 HD13 -0.02 -0.07 -0.09 -0.04 0.93 0.71 1dcoB1 LEU 16 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1dcoB1 LEU 17 H -0.00 0.43 0.20 -0.55 8.37 8.44 1dcoB1 LEU 17 HA -0.01 -0.06 0.38 -0.75 4.35 3.91 1dcoB1 LEU 17 HB2 0.01 0.23 0.13 -0.04 1.64 1.97 1dcoB1 LEU 17 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1dcoB1 LEU 17 HG 0.00 -0.05 0.08 -0.04 1.64 1.63 1dcoB1 LEU 17 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1dcoB1 LEU 17 HD23 -0.02 -0.04 -0.12 -0.04 0.89 0.67 1dcoB1 PRO 18 HA 0.03 0.00 0.34 -0.51 4.44 4.30 1dcoB1 PRO 18 HB2 0.01 0.04 -0.06 -0.04 2.28 2.23 1dcoB1 PRO 18 HB3 0.02 0.01 0.05 -0.04 2.02 2.05 1dcoB1 PRO 18 HG2 0.01 0.17 -0.15 -0.04 2.03 2.02 1dcoB1 PRO 18 HG3 0.01 0.19 0.03 -0.04 2.03 2.21 1dcoB1 PRO 18 HD2 0.00 -0.04 -1.11 -0.04 3.68 2.50 1dcoB1 PRO 18 HD3 0.01 0.14 -0.03 -0.04 3.65 3.73 1dcoB1 ASN 19 H 0.01 0.33 -0.11 -0.55 8.53 8.21 1dcoB1 ASN 19 HA 0.03 0.07 0.42 -0.75 4.76 4.54 1dcoB1 ASN 19 HB2 0.01 0.03 -0.02 -0.04 2.88 2.86 1dcoB1 ASN 19 HB3 0.02 0.00 0.07 -0.04 2.79 2.85 1dcoB1 ASN 19 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1dcoB1 ASN 19 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1dcoB1 LEU 20 H 0.03 0.32 -0.30 -0.55 8.37 7.87 1dcoB1 LEU 20 HA 0.16 0.13 0.70 -0.75 4.35 4.59 1dcoB1 LEU 20 HB2 -0.02 0.06 0.09 -0.04 1.64 1.74 1dcoB1 LEU 20 HB3 -0.18 -0.06 -0.01 -0.04 1.64 1.35 1dcoB1 LEU 20 HG -0.06 0.01 -0.08 -0.04 1.64 1.47 1dcoB1 LEU 20 HD13 -0.23 -0.00 -0.06 -0.04 0.93 0.60 1dcoB1 LEU 20 HD23 -0.20 0.01 -0.15 -0.04 0.89 0.51 1dcoB1 ARG 21 H 0.08 0.72 0.18 -0.55 8.46 8.89 1dcoB1 ARG 21 HA 0.13 0.46 0.52 -0.75 4.34 4.70 1dcoB1 ARG 21 HB2 0.06 0.05 -0.06 -0.04 1.90 1.91 1dcoB1 ARG 21 HB3 0.05 0.05 0.06 -0.04 1.80 1.92 1dcoB1 ARG 21 HG2 0.04 -0.04 -0.01 -0.04 1.67 1.62 1dcoB1 ARG 21 HG3 0.06 0.09 0.11 -0.04 1.67 1.89 1dcoB1 ARG 21 HD2 0.07 -0.07 0.06 -0.04 3.22 3.24 1dcoB1 ARG 21 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.24 1dcoB1 ALA 22 H 0.06 0.69 -0.26 -0.55 8.40 8.35 1dcoB1 ALA 22 HA 0.03 -0.01 0.27 -0.75 4.34 3.87 1dcoB1 ALA 22 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 1dcoB1 VAL 23 H 0.12 0.42 -0.44 -0.55 8.24 7.79 1dcoB1 VAL 23 HA 0.02 0.22 1.13 -0.75 4.13 4.74 1dcoB1 VAL 23 HB 0.07 -0.07 0.11 -0.04 2.12 2.20 1dcoB1 VAL 23 HG13 0.05 -0.01 -0.00 -0.04 0.97 0.96 1dcoB1 VAL 23 HG23 0.19 0.06 0.15 -0.04 0.95 1.31 1dcoB1 GLY 24 H 0.07 0.28 0.15 -0.55 8.43 8.38 1dcoB1 GLY 24 HA2 -0.13 0.03 0.30 -0.51 4.01 3.69 1dcoB1 GLY 24 HA3 -0.30 0.05 0.61 -0.51 4.01 3.85 1dcoB1 TRP 25 H 0.27 0.32 0.11 -0.55 7.97 8.12 1dcoB1 TRP 25 HA -0.05 0.38 0.82 -0.75 4.62 5.02 1dcoB1 TRP 25 HB2 0.02 -0.13 -0.20 -0.04 3.23 2.88 1dcoB1 TRP 25 HB3 0.04 -0.07 -0.07 -0.04 3.23 3.09 1dcoB1 TRP 25 HD1 0.02 0.07 -0.02 -0.04 7.22 7.24 1dcoB1 TRP 25 HE1 0.19 0.05 -0.14 -0.04 10.20 10.26 1dcoB1 TRP 25 HE3 0.11 -0.05 -0.39 -0.04 7.59 7.22 1dcoB1 TRP 25 HZ2 0.43 0.03 -0.13 -0.04 7.44 7.73 1dcoB1 TRP 25 HZ3 0.19 0.05 -0.33 -0.04 7.13 7.00 1dcoB1 TRP 25 HH2 0.28 -0.02 -0.18 -0.04 7.19 7.23 1dcoB1 ASN 26 H 0.24 0.55 0.45 -0.55 8.53 9.23 1dcoB1 ASN 26 HA 0.14 0.09 0.93 -0.75 4.76 5.16 1dcoB1 ASN 26 HB2 0.10 0.04 0.02 -0.04 2.88 3.00 1dcoB1 ASN 26 HB3 0.12 0.08 -0.00 -0.04 2.79 2.95 1dcoB1 ASN 26 HD21 0.05 -0.00 0.05 -0.04 7.03 7.08 1dcoB1 ASN 26 HD22 0.07 -0.16 0.18 -0.04 7.74 7.80 1dcoB1 GLU 27 H 0.10 0.12 0.19 -0.55 8.60 8.48 1dcoB1 GLU 27 HA 0.12 0.18 0.72 -0.75 4.29 4.56 1dcoB1 GLU 27 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 1dcoB1 GLU 27 HB3 0.06 0.07 0.13 -0.04 1.99 2.21 1dcoB1 GLU 27 HG2 0.07 -0.03 -0.02 -0.04 2.34 2.32 1dcoB1 GLU 27 HG3 0.08 -0.03 0.05 -0.04 2.34 2.40 1dcoB1 LEU 28 H 0.08 0.40 0.40 -0.55 8.37 8.70 1dcoB1 LEU 28 HA 0.03 0.15 0.81 -0.75 4.35 4.59 1dcoB1 LEU 28 HB2 0.02 0.11 -0.00 -0.04 1.64 1.73 1dcoB1 LEU 28 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 1dcoB1 LEU 28 HG 0.09 0.05 -0.16 -0.04 1.64 1.58 1dcoB1 LEU 28 HD13 -0.09 -0.01 -0.15 -0.04 0.93 0.65 1dcoB1 LEU 28 HD23 -0.07 0.00 -0.17 -0.04 0.89 0.61 1dcoB1 GLU 29 H -0.00 0.16 0.12 -0.55 8.60 8.34 1dcoB1 GLU 29 HA 0.01 0.05 0.74 -0.75 4.29 4.34 1dcoB1 GLU 29 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 1dcoB1 GLU 29 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 1dcoB1 GLU 29 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 1dcoB1 GLU 29 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 1dcoB1 GLY 30 H 0.01 0.13 0.15 -0.55 8.43 8.16 1dcoB1 GLY 30 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 1dcoB1 GLY 30 HA3 0.00 0.10 0.53 -0.51 4.01 4.13 1dcoB1 ARG 31 H 0.01 0.07 -0.20 -0.55 8.46 7.78 1dcoB1 ARG 31 HA -0.00 0.04 0.34 -0.75 4.34 3.96 1dcoB1 ARG 31 HB2 -0.00 0.37 -0.08 -0.04 1.90 2.15 1dcoB1 ARG 31 HB3 0.00 -0.07 -0.30 -0.04 1.80 1.39 1dcoB1 ARG 31 HG2 -0.00 -0.01 -0.38 -0.04 1.67 1.25 1dcoB1 ARG 31 HG3 -0.01 0.05 -0.03 -0.04 1.67 1.63 1dcoB1 ARG 31 HD2 0.01 0.04 -0.11 -0.04 3.22 3.11 1dcoB1 ARG 31 HD3 0.01 -0.05 -0.21 -0.04 3.22 2.92 1dcoB1 ASP 32 H -0.00 0.27 0.12 -0.55 8.40 8.24 1dcoB1 ASP 32 HA 0.01 0.01 0.50 -0.75 4.63 4.39 1dcoB1 ASP 32 HB2 0.03 0.04 0.41 -0.04 2.71 3.16 1dcoB1 ASP 32 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.66 1dcoB1 ALA 33 H 0.05 0.36 0.38 -0.55 8.40 8.64 1dcoB1 ALA 33 HA 0.06 0.10 0.69 -0.75 4.34 4.43 1dcoB1 ALA 33 HB3 0.06 0.03 -0.40 -0.04 1.41 1.06 1dcoB1 ILE 34 H 0.15 0.55 0.36 -0.55 8.25 8.75 1dcoB1 ILE 34 HA 0.25 0.39 1.20 -0.75 4.18 5.27 1dcoB1 ILE 34 HB 0.49 0.04 -0.05 -0.04 1.89 2.32 1dcoB1 ILE 34 HG12 0.04 -0.06 -0.00 -0.04 1.49 1.42 1dcoB1 ILE 34 HG13 0.13 -0.04 0.16 -0.04 1.21 1.42 1dcoB1 ILE 34 HG23 0.13 -0.02 -0.30 -0.04 0.93 0.70 1dcoB1 ILE 34 HD13 -0.36 0.00 -0.16 -0.04 0.88 0.32 1dcoB1 PHE 35 H 0.48 0.50 0.42 -0.55 8.34 9.19 1dcoB1 PHE 35 HA 0.27 0.39 1.09 -0.75 4.62 5.61 1dcoB1 PHE 35 HB2 0.11 -0.05 -0.16 -0.04 3.15 3.02 1dcoB1 PHE 35 HB3 0.07 0.09 0.07 -0.04 3.06 3.25 1dcoB1 PHE 35 HD2 0.03 0.09 -0.10 -0.04 7.28 7.26 1dcoB1 PHE 35 HE2 -0.02 -0.03 -0.11 -0.04 7.38 7.17 1dcoB1 PHE 35 HZ -0.20 -0.03 -0.10 -0.04 7.32 6.96 1dcoB1 LYS 36 H -0.61 0.57 0.37 -0.55 8.42 8.19 1dcoB1 LYS 36 HA -1.00 0.19 0.58 -0.75 4.32 3.34 1dcoB1 LYS 36 HB2 -1.69 0.12 -0.13 -0.04 1.87 0.13 1dcoB1 LYS 36 HB3 -2.74 -0.09 -0.17 -0.04 1.79 -1.26 1dcoB1 LYS 36 HG2 -1.64 -0.06 -0.57 -0.04 1.46 -0.85 1dcoB1 LYS 36 HG3 -1.10 0.03 0.04 -0.04 1.46 0.38 1dcoB1 LYS 36 HD2 -1.43 -0.05 -0.26 -0.04 1.69 -0.10 1dcoB1 LYS 36 HD3 -1.46 -0.07 -0.21 -0.04 1.68 -0.10 1dcoB1 LYS 36 HE2 -1.46 -0.08 -0.15 -0.04 2.99 1.26 1dcoB1 LYS 36 HE3 -0.97 0.12 -0.07 -0.04 2.99 2.02 1dcoB1 GLN 37 H -0.88 0.27 0.18 -0.55 8.47 7.50 1dcoB1 GLN 37 HA -0.47 0.14 1.14 -0.75 4.36 4.41 1dcoB1 GLN 37 HB2 -0.92 -0.02 0.03 -0.04 2.15 1.19 1dcoB1 GLN 37 HB3 -0.56 0.01 0.13 -0.04 2.02 1.55 1dcoB1 GLN 37 HG2 -0.15 -0.01 -0.11 -0.04 2.40 2.08 1dcoB1 GLN 37 HG3 -0.24 -0.00 -0.73 -0.04 2.39 1.38 1dcoB1 GLN 37 HE21 0.57 -0.06 -0.08 -0.04 6.97 7.36 1dcoB1 GLN 37 HE22 0.28 -0.01 -0.09 -0.04 7.69 7.83 1dcoB1 PHE 38 H 0.15 0.71 0.37 -0.55 8.34 9.01 1dcoB1 PHE 38 HA -0.35 0.17 0.86 -0.75 4.62 4.54 1dcoB1 PHE 38 HB2 -0.22 0.02 0.10 -0.04 3.15 3.02 1dcoB1 PHE 38 HB3 -0.88 -0.04 -0.02 -0.04 3.06 2.08 1dcoB1 PHE 38 HD2 -0.20 0.09 -0.01 -0.04 7.28 7.11 1dcoB1 PHE 38 HE2 -0.11 0.00 -0.13 -0.04 7.38 7.11 1dcoB1 PHE 38 HZ 0.28 -0.01 -0.18 -0.04 7.32 7.37 1dcoB1 HIS 39 H -0.34 0.23 0.10 -0.55 8.41 7.86 1dcoB1 HIS 39 HA -0.09 0.25 1.08 -0.75 4.63 5.12 1dcoB1 HIS 39 HB2 -0.08 -0.02 -0.18 -0.04 3.26 2.94 1dcoB1 HIS 39 HB3 -0.16 -0.01 0.14 -0.04 3.20 3.13 1dcoB1 HIS 39 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.85 1dcoB1 HIS 39 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 1dcoB1 PHE 40 H 0.06 0.47 0.22 -0.55 8.34 8.54 1dcoB1 PHE 40 HA 0.03 0.19 0.81 -0.75 4.62 4.90 1dcoB1 PHE 40 HB2 -0.10 0.05 0.05 -0.04 3.15 3.11 1dcoB1 PHE 40 HB3 -0.05 -0.19 0.18 -0.04 3.06 2.95 1dcoB1 PHE 40 HD2 -0.11 0.03 -0.07 -0.04 7.28 7.09 1dcoB1 PHE 40 HE2 -0.45 0.06 -0.04 -0.04 7.38 6.91 1dcoB1 PHE 40 HZ -2.32 0.03 -0.05 -0.04 7.32 4.94 1dcoB1 LYS 41 H 0.21 0.11 0.19 -0.55 8.42 8.37 1dcoB1 LYS 41 HA 0.14 0.18 0.40 -0.75 4.32 4.29 1dcoB1 LYS 41 HB2 0.09 0.09 0.12 -0.04 1.87 2.13 1dcoB1 LYS 41 HB3 0.07 -0.09 0.04 -0.04 1.79 1.76 1dcoB1 LYS 41 HG2 0.07 -0.07 -0.10 -0.04 1.46 1.31 1dcoB1 LYS 41 HG3 0.09 0.03 0.12 -0.04 1.46 1.66 1dcoB1 LYS 41 HD2 0.06 0.01 0.03 -0.04 1.69 1.75 1dcoB1 LYS 41 HD3 0.06 0.06 0.03 -0.04 1.68 1.79 1dcoB1 LYS 41 HE2 0.05 -0.07 -0.02 -0.04 2.99 2.91 1dcoB1 LYS 41 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1dcoB1 ASP 42 H 0.02 0.09 0.02 -0.55 8.40 7.98 1dcoB1 ASP 42 HA -0.49 0.22 0.50 -0.75 4.63 4.10 1dcoB1 ASP 42 HB2 -0.07 -0.14 0.20 -0.04 2.71 2.67 1dcoB1 ASP 42 HB3 0.01 0.28 -0.12 -0.04 2.70 2.84 1dcoB1 PHE 43 H -0.29 0.23 0.12 -0.55 8.34 7.86 1dcoB1 PHE 43 HA -0.24 0.25 0.31 -0.75 4.62 4.19 1dcoB1 PHE 43 HB2 -0.23 0.00 0.07 -0.04 3.15 2.95 1dcoB1 PHE 43 HB3 -0.07 0.02 0.08 -0.04 3.06 3.05 1dcoB1 PHE 43 HD2 -0.08 0.13 -0.02 -0.04 7.28 7.27 1dcoB1 PHE 43 HE2 -0.18 0.05 -0.03 -0.04 7.38 7.17 1dcoB1 PHE 43 HZ -0.57 0.05 -0.02 -0.04 7.32 6.74 1dcoB1 ASN 44 H -0.01 0.11 -0.03 -0.55 8.53 8.05 1dcoB1 ASN 44 HA -0.13 0.13 0.36 -0.75 4.76 4.37 1dcoB1 ASN 44 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 1dcoB1 ASN 44 HB3 -0.03 0.03 0.03 -0.04 2.79 2.78 1dcoB1 ASN 44 HD21 0.00 0.05 0.01 -0.04 7.03 7.06 1dcoB1 ASN 44 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 1dcoB1 ARG 45 H -0.13 0.02 -0.41 -0.55 8.46 7.38 1dcoB1 ARG 45 HA -0.18 0.15 0.41 -0.75 4.34 3.96 1dcoB1 ARG 45 HB2 -0.11 -0.09 0.09 -0.04 1.90 1.75 1dcoB1 ARG 45 HB3 -0.27 0.06 -0.03 -0.04 1.80 1.51 1dcoB1 ARG 45 HG2 -0.04 0.13 -0.01 -0.04 1.67 1.71 1dcoB1 ARG 45 HG3 -0.05 -0.06 -0.06 -0.04 1.67 1.46 1dcoB1 ARG 45 HD2 0.01 -0.08 -0.00 -0.04 3.22 3.11 1dcoB1 ARG 45 HD3 0.07 -0.14 0.04 -0.04 3.22 3.15 1dcoB1 ALA 46 H -0.28 0.39 -0.07 -0.55 8.40 7.88 1dcoB1 ALA 46 HA -0.91 0.05 0.39 -0.75 4.34 3.12 1dcoB1 ALA 46 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1dcoB1 PHE 47 H -0.41 0.73 -0.14 -0.55 8.34 7.97 1dcoB1 PHE 47 HA -0.35 0.04 0.49 -0.75 4.62 4.05 1dcoB1 PHE 47 HB2 -1.42 0.02 0.08 -0.04 3.15 1.80 1dcoB1 PHE 47 HB3 -0.58 0.03 0.04 -0.04 3.06 2.50 1dcoB1 PHE 47 HD2 -0.24 0.01 -0.06 -0.04 7.28 6.96 1dcoB1 PHE 47 HE2 -0.08 0.02 -0.03 -0.04 7.38 7.24 1dcoB1 PHE 47 HZ -0.03 0.02 -0.03 -0.04 7.32 7.25 1dcoB1 GLY 48 H -0.20 0.49 -0.16 -0.55 8.43 8.01 1dcoB1 GLY 48 HA2 -0.13 -0.01 0.39 -0.51 4.01 3.75 1dcoB1 GLY 48 HA3 -0.13 0.10 0.36 -0.51 4.01 3.83 1dcoB1 PHE 49 H -0.17 0.65 -0.27 -0.55 8.34 8.00 1dcoB1 PHE 49 HA -0.17 0.01 0.38 -0.75 4.62 4.09 1dcoB1 PHE 49 HB2 -0.52 -0.03 0.08 -0.04 3.15 2.64 1dcoB1 PHE 49 HB3 -0.66 0.18 0.21 -0.04 3.06 2.75 1dcoB1 PHE 49 HD2 -0.07 0.10 -0.12 -0.04 7.28 7.15 1dcoB1 PHE 49 HE2 -0.03 0.04 -0.07 -0.04 7.38 7.27 1dcoB1 PHE 49 HZ -0.73 -0.01 -0.09 -0.04 7.32 6.45 1dcoB1 MET 50 H -0.21 0.39 -0.26 -0.55 8.47 7.84 1dcoB1 MET 50 HA -0.15 -0.00 0.30 -0.75 4.52 3.92 1dcoB1 MET 50 HB2 -0.75 0.06 0.20 -0.04 2.15 1.62 1dcoB1 MET 50 HB3 -0.68 -0.06 -0.06 -0.04 2.03 1.20 1dcoB1 MET 50 HG2 -0.73 -0.05 -0.05 -0.04 2.63 1.77 1dcoB1 MET 50 HG3 -0.06 0.21 0.01 -0.04 2.56 2.67 1dcoB1 MET 50 HE3 -1.01 -0.01 -0.09 -0.04 2.10 0.95 1dcoB1 THR 51 H -0.43 0.75 -0.09 -0.55 8.28 7.96 1dcoB1 THR 51 HA -0.22 -0.00 0.44 -0.75 4.39 3.86 1dcoB1 THR 51 HB -0.18 0.13 0.16 -0.04 4.32 4.38 1dcoB1 THR 51 HG23 -0.07 -0.02 -0.18 -0.04 1.22 0.91 1dcoB1 ARG 52 H -0.14 0.58 -0.08 -0.55 8.46 8.26 1dcoB1 ARG 52 HA -0.02 -0.01 0.48 -0.75 4.34 4.03 1dcoB1 ARG 52 HB2 -0.09 0.10 0.10 -0.04 1.90 1.96 1dcoB1 ARG 52 HB3 0.02 -0.05 0.07 -0.04 1.80 1.80 1dcoB1 ARG 52 HG2 -0.05 -0.10 0.06 -0.04 1.67 1.54 1dcoB1 ARG 52 HG3 -0.09 0.41 0.13 -0.04 1.67 2.08 1dcoB1 ARG 52 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.11 1dcoB1 ARG 52 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.11 1dcoB1 VAL 53 H -0.16 0.53 -0.25 -0.55 8.24 7.81 1dcoB1 VAL 53 HA 0.08 -0.02 0.38 -0.75 4.13 3.82 1dcoB1 VAL 53 HB 0.07 0.09 0.14 -0.04 2.12 2.37 1dcoB1 VAL 53 HG13 -0.20 -0.03 -0.10 -0.04 0.97 0.61 1dcoB1 VAL 53 HG23 -0.39 0.05 0.00 -0.04 0.95 0.57 1dcoB1 ALA 54 H 0.08 0.87 0.02 -0.55 8.40 8.82 1dcoB1 ALA 54 HA 0.02 -0.04 0.42 -0.75 4.34 3.99 1dcoB1 ALA 54 HB3 0.10 0.02 0.15 -0.04 1.41 1.63 1dcoB1 LEU 55 H -0.03 0.70 -0.07 -0.55 8.37 8.43 1dcoB1 LEU 55 HA -0.03 -0.03 0.39 -0.75 4.35 3.92 1dcoB1 LEU 55 HB2 -0.02 0.18 0.20 -0.04 1.64 1.96 1dcoB1 LEU 55 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.53 1dcoB1 LEU 55 HG -0.02 0.12 0.06 -0.04 1.64 1.75 1dcoB1 LEU 55 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1dcoB1 LEU 55 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1dcoB1 GLN 56 H -0.14 0.48 -0.08 -0.55 8.47 8.19 1dcoB1 GLN 56 HA -0.25 -0.00 0.47 -0.75 4.36 3.83 1dcoB1 GLN 56 HB2 -0.69 -0.01 0.09 -0.04 2.15 1.50 1dcoB1 GLN 56 HB3 -0.70 0.10 0.12 -0.04 2.02 1.50 1dcoB1 GLN 56 HG2 -1.20 -0.02 -0.06 -0.04 2.40 1.08 1dcoB1 GLN 56 HG3 -0.47 -0.04 -0.17 -0.04 2.39 1.66 1dcoB1 GLN 56 HE21 -0.21 -0.00 -0.02 -0.04 6.97 6.70 1dcoB1 GLN 56 HE22 -0.38 0.02 0.01 -0.04 7.69 7.30 1dcoB1 ALA 57 H -0.23 0.75 0.02 -0.55 8.40 8.39 1dcoB1 ALA 57 HA -0.31 0.01 0.51 -0.75 4.34 3.80 1dcoB1 ALA 57 HB3 -0.40 0.02 0.10 -0.04 1.41 1.09 1dcoB1 GLU 58 H -0.13 0.67 -0.17 -0.55 8.60 8.42 1dcoB1 GLU 58 HA -0.04 -0.01 0.52 -0.75 4.29 4.00 1dcoB1 GLU 58 HB2 0.00 0.09 0.14 -0.04 2.09 2.28 1dcoB1 GLU 58 HB3 -0.03 0.04 0.04 -0.04 1.99 2.01 1dcoB1 GLU 58 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 1dcoB1 GLU 58 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1dcoB1 LYS 59 H -0.12 0.58 -0.01 -0.55 8.42 8.31 1dcoB1 LYS 59 HA -0.07 -0.01 0.37 -0.75 4.32 3.86 1dcoB1 LYS 59 HB2 -0.10 0.04 0.13 -0.04 1.87 1.90 1dcoB1 LYS 59 HB3 -0.16 0.07 0.18 -0.04 1.79 1.85 1dcoB1 LYS 59 HG2 -0.09 -0.01 -0.12 -0.04 1.46 1.20 1dcoB1 LYS 59 HG3 -0.06 -0.03 0.07 -0.04 1.46 1.40 1dcoB1 LYS 59 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.56 1dcoB1 LYS 59 HD3 -0.10 -0.02 -0.02 -0.04 1.68 1.50 1dcoB1 LYS 59 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1dcoB1 LYS 59 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1dcoB1 LEU 60 H -0.17 0.57 -0.15 -0.55 8.37 8.07 1dcoB1 LEU 60 HA -0.09 0.10 0.71 -0.75 4.35 4.32 1dcoB1 LEU 60 HB2 -0.14 -0.02 -0.03 -0.04 1.64 1.42 1dcoB1 LEU 60 HB3 -0.10 -0.10 0.04 -0.04 1.64 1.43 1dcoB1 LEU 60 HG -0.22 0.27 0.03 -0.04 1.64 1.67 1dcoB1 LEU 60 HD13 -0.17 -0.04 -0.06 -0.04 0.93 0.62 1dcoB1 LEU 60 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.61 1dcoB1 ASP 61 H -0.15 0.44 -0.28 -0.55 8.40 7.86 1dcoB1 ASP 61 HA -0.06 0.03 0.37 -0.75 4.63 4.21 1dcoB1 ASP 61 HB2 -0.01 0.05 -0.15 -0.04 2.71 2.56 1dcoB1 ASP 61 HB3 -0.01 0.16 0.06 -0.04 2.70 2.88 1dcoB1 HIS 62 H -0.30 0.43 -0.04 -0.55 8.41 7.96 1dcoB1 HIS 62 HA -0.10 0.06 0.68 -0.75 4.63 4.51 1dcoB1 HIS 62 HB2 -0.13 0.10 -0.17 -0.04 3.26 3.02 1dcoB1 HIS 62 HB3 -0.18 -0.03 0.03 -0.04 3.20 2.98 1dcoB1 HIS 62 HD2 -0.10 0.02 -0.23 -0.04 6.97 6.62 1dcoB1 HIS 62 HE1 -0.01 -0.15 0.03 -0.04 7.75 7.57 1dcoB1 HIS 63 H -0.21 0.14 0.07 -0.55 8.41 7.87 1dcoB1 HIS 63 HA -0.30 0.28 1.14 -0.75 4.63 5.00 1dcoB1 HIS 63 HB2 -0.17 -0.05 0.00 -0.04 3.26 3.01 1dcoB1 HIS 63 HB3 -0.21 0.12 -0.01 -0.04 3.20 3.05 1dcoB1 HIS 63 HD2 -0.11 0.02 -0.07 -0.04 6.97 6.77 1dcoB1 HIS 63 HE1 -0.05 0.02 -0.07 -0.04 7.75 7.61 1dcoB1 PRO 64 HA -0.18 0.14 0.65 -0.51 4.44 4.54 1dcoB1 PRO 64 HB2 -0.54 0.04 -0.31 -0.04 2.28 1.43 1dcoB1 PRO 64 HB3 -0.27 -0.01 -0.05 -0.04 2.02 1.64 1dcoB1 PRO 64 HG2 -2.61 0.02 -0.03 -0.04 2.03 -0.63 1dcoB1 PRO 64 HG3 -0.96 0.04 -0.03 -0.04 2.03 1.04 1dcoB1 PRO 64 HD2 -0.55 0.09 0.19 -0.04 3.68 3.37 1dcoB1 PRO 64 HD3 -0.48 0.22 0.24 -0.04 3.65 3.59 1dcoB1 GLU 65 H 0.04 0.46 0.31 -0.55 8.60 8.86 1dcoB1 GLU 65 HA 0.16 0.08 0.65 -0.75 4.29 4.43 1dcoB1 GLU 65 HB2 0.18 0.05 0.33 -0.04 2.09 2.61 1dcoB1 GLU 65 HB3 0.19 -0.01 0.06 -0.04 1.99 2.19 1dcoB1 GLU 65 HG2 0.11 0.02 0.01 -0.04 2.34 2.44 1dcoB1 GLU 65 HG3 0.11 0.03 0.07 -0.04 2.34 2.50 1dcoB1 TRP 66 H 0.73 0.28 0.21 -0.55 7.97 8.65 1dcoB1 TRP 66 HA 0.28 0.28 0.85 -0.75 4.62 5.27 1dcoB1 TRP 66 HB2 0.25 0.03 0.03 -0.04 3.23 3.50 1dcoB1 TRP 66 HB3 0.23 -0.05 -0.18 -0.04 3.23 3.20 1dcoB1 TRP 66 HD1 0.13 -0.07 0.18 -0.04 7.22 7.42 1dcoB1 TRP 66 HE1 0.08 -0.02 0.00 -0.04 10.20 10.22 1dcoB1 TRP 66 HE3 0.16 -0.00 -0.15 -0.04 7.59 7.55 1dcoB1 TRP 66 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 1dcoB1 TRP 66 HZ3 -0.16 -0.01 -0.05 -0.04 7.13 6.88 1dcoB1 TRP 66 HH2 -0.14 0.19 0.07 -0.04 7.19 7.27 1dcoB1 PHE 67 H 0.47 0.57 0.35 -0.55 8.34 9.18 1dcoB1 PHE 67 HA 0.05 0.14 0.88 -0.75 4.62 4.93 1dcoB1 PHE 67 HB2 0.11 0.05 -0.06 -0.04 3.15 3.20 1dcoB1 PHE 67 HB3 0.13 -0.02 0.06 -0.04 3.06 3.19 1dcoB1 PHE 67 HD2 -0.08 -0.04 -0.20 -0.04 7.28 6.91 1dcoB1 PHE 67 HE2 -0.07 -0.02 -0.12 -0.04 7.38 7.13 1dcoB1 PHE 67 HZ -0.03 -0.02 -0.09 -0.04 7.32 7.13 1dcoB1 ASN 68 H -0.71 0.26 0.21 -0.55 8.53 7.75 1dcoB1 ASN 68 HA -0.16 0.26 0.97 -0.75 4.76 5.08 1dcoB1 ASN 68 HB2 -0.10 0.06 -0.02 -0.04 2.88 2.78 1dcoB1 ASN 68 HB3 -0.23 -0.06 -0.06 -0.04 2.79 2.40 1dcoB1 ASN 68 HD21 0.22 0.26 -0.08 -0.04 7.03 7.39 1dcoB1 ASN 68 HD22 0.05 0.14 -0.11 -0.04 7.74 7.78 1dcoB1 VAL 69 H -0.09 0.53 0.09 -0.55 8.24 8.22 1dcoB1 VAL 69 HA -0.17 0.14 0.72 -0.75 4.13 4.06 1dcoB1 VAL 69 HB 0.05 -0.05 0.09 -0.04 2.12 2.17 1dcoB1 VAL 69 HG13 -0.00 0.01 -0.00 -0.04 0.97 0.93 1dcoB1 VAL 69 HG23 0.07 0.03 -0.18 -0.04 0.95 0.82 1dcoB1 TYR 70 H -0.01 0.16 0.07 -0.55 8.29 7.95 1dcoB1 TYR 70 HA -0.03 -0.00 0.38 -0.75 4.56 4.15 1dcoB1 TYR 70 HB2 -0.07 0.03 -0.02 -0.04 3.06 2.95 1dcoB1 TYR 70 HB3 -0.03 0.10 0.08 -0.04 2.98 3.09 1dcoB1 TYR 70 HD2 -0.07 0.03 0.07 -0.04 7.15 7.14 1dcoB1 TYR 70 HE2 0.02 0.07 0.07 -0.04 6.85 6.97 1dcoB1 ASN 71 H 0.05 0.17 0.19 -0.55 8.53 8.39 1dcoB1 ASN 71 HA -0.08 0.10 0.40 -0.75 4.76 4.43 1dcoB1 ASN 71 HB2 -0.07 0.01 -0.35 -0.04 2.88 2.43 1dcoB1 ASN 71 HB3 -0.52 -0.25 -0.29 -0.04 2.79 1.69 1dcoB1 ASN 71 HD21 -0.03 -0.08 -0.00 -0.04 7.03 6.88 1dcoB1 ASN 71 HD22 0.02 0.10 0.02 -0.04 7.74 7.84 1dcoB1 LYS 72 H 0.03 0.44 -0.21 -0.55 8.42 8.13 1dcoB1 LYS 72 HA 0.02 0.30 1.18 -0.75 4.32 5.07 1dcoB1 LYS 72 HB2 0.05 -0.04 0.10 -0.04 1.87 1.94 1dcoB1 LYS 72 HB3 0.14 0.02 0.04 -0.04 1.79 1.95 1dcoB1 LYS 72 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 1dcoB1 LYS 72 HG3 -0.26 -0.05 -0.28 -0.04 1.46 0.83 1dcoB1 LYS 72 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 1dcoB1 LYS 72 HD3 0.08 0.02 -0.04 -0.04 1.68 1.70 1dcoB1 LYS 72 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 1dcoB1 LYS 72 HE3 -0.13 0.01 -0.07 -0.04 2.99 2.76 1dcoB1 VAL 73 H 0.25 0.76 0.29 -0.55 8.24 8.99 1dcoB1 VAL 73 HA 0.20 0.26 0.96 -0.75 4.13 4.79 1dcoB1 VAL 73 HB 0.30 -0.07 0.07 -0.04 2.12 2.38 1dcoB1 VAL 73 HG13 0.35 -0.01 -0.24 -0.04 0.97 1.03 1dcoB1 VAL 73 HG23 0.16 -0.01 -0.32 -0.04 0.95 0.74 1dcoB1 HIS 74 H 0.46 0.66 0.33 -0.55 8.41 9.31 1dcoB1 HIS 74 HA 0.19 0.17 1.08 -0.75 4.63 5.31 1dcoB1 HIS 74 HB2 0.40 -0.05 0.19 -0.04 3.26 3.77 1dcoB1 HIS 74 HB3 0.51 0.05 -0.02 -0.04 3.20 3.69 1dcoB1 HIS 74 HD2 0.16 -0.12 -0.56 -0.04 6.97 6.40 1dcoB1 HIS 74 HE1 0.12 0.01 -0.06 -0.04 7.75 7.77 1dcoB1 ILE 75 H 0.24 0.63 0.41 -0.55 8.25 8.99 1dcoB1 ILE 75 HA 0.56 0.25 1.07 -0.75 4.18 5.30 1dcoB1 ILE 75 HB 0.54 -0.00 0.06 -0.04 1.89 2.44 1dcoB1 ILE 75 HG12 0.82 0.03 -0.19 -0.04 1.49 2.10 1dcoB1 ILE 75 HG13 0.59 -0.06 -0.42 -0.04 1.21 1.29 1dcoB1 ILE 75 HG23 0.45 -0.01 -0.19 -0.04 0.93 1.14 1dcoB1 ILE 75 HD13 0.45 -0.00 -0.13 -0.04 0.88 1.16 1dcoB1 THR 76 H 0.38 0.59 0.34 -0.55 8.28 9.04 1dcoB1 THR 76 HA 0.48 0.30 1.15 -0.75 4.39 5.57 1dcoB1 THR 76 HB 0.24 0.01 0.13 -0.04 4.32 4.67 1dcoB1 THR 76 HG23 0.15 -0.02 -0.23 -0.04 1.22 1.08 1dcoB1 LEU 77 H 0.33 1.03 0.36 -0.55 8.37 9.55 1dcoB1 LEU 77 HA 0.10 0.22 1.20 -0.75 4.35 5.11 1dcoB1 LEU 77 HB2 0.04 -0.10 0.05 -0.04 1.64 1.59 1dcoB1 LEU 77 HB3 0.07 -0.06 -0.09 -0.04 1.64 1.52 1dcoB1 LEU 77 HG 0.30 0.03 -0.28 -0.04 1.64 1.65 1dcoB1 LEU 77 HD13 -0.30 -0.01 -0.11 -0.04 0.93 0.48 1dcoB1 LEU 77 HD23 0.05 0.03 -0.19 -0.04 0.89 0.74 1dcoB1 SER 78 H 0.04 0.36 0.15 -0.55 8.46 8.46 1dcoB1 SER 78 HA 0.03 0.02 0.67 -0.75 4.49 4.46 1dcoB1 SER 78 HB2 0.01 -0.00 -0.25 -0.04 3.95 3.67 1dcoB1 SER 78 HB3 -0.08 -0.02 -0.14 -0.04 3.93 3.65 1dcoB1 THR 79 H 0.02 0.39 0.22 -0.55 8.28 8.37 1dcoB1 THR 79 HA 0.26 0.13 0.76 -0.75 4.39 4.79 1dcoB1 THR 79 HB -0.01 0.16 0.16 -0.04 4.32 4.59 1dcoB1 THR 79 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 1dcoB1 HIS 80 H 0.19 0.16 0.22 -0.55 8.41 8.43 1dcoB1 HIS 80 HA 0.01 0.15 0.30 -0.75 4.63 4.34 1dcoB1 HIS 80 HB2 0.00 -0.01 0.14 -0.04 3.26 3.36 1dcoB1 HIS 80 HB3 -0.00 0.05 -0.03 -0.04 3.20 3.18 1dcoB1 HIS 80 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 1dcoB1 HIS 80 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.72 1dcoB1 GLU 81 H 0.02 0.03 -0.00 -0.55 8.60 8.10 1dcoB1 GLU 81 HA 0.02 0.17 0.62 -0.75 4.29 4.34 1dcoB1 GLU 81 HB2 -0.10 -0.12 0.18 -0.04 2.09 2.01 1dcoB1 GLU 81 HB3 -0.02 0.07 0.08 -0.04 1.99 2.08 1dcoB1 GLU 81 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 1dcoB1 GLU 81 HG3 -0.04 -0.09 0.14 -0.04 2.34 2.31 1dcoB1 CYS 82 H -0.05 0.05 0.00 -0.55 8.50 7.95 1dcoB1 CYS 82 HA 0.01 0.04 0.27 -0.75 4.58 4.15 1dcoB1 CYS 82 HB2 0.01 -0.04 -0.03 -0.04 2.97 2.87 1dcoB1 CYS 82 HB3 0.04 0.06 0.03 -0.04 2.97 3.06 1dcoB1 ALA 83 H -0.05 0.02 -0.94 -0.55 8.40 6.89 1dcoB1 ALA 83 HA -0.11 0.04 0.24 -0.75 4.34 3.75 1dcoB1 ALA 83 HB3 -0.02 0.06 0.06 -0.04 1.41 1.47 1dcoB1 GLY 84 H -0.04 0.30 -0.05 -0.55 8.43 8.10 1dcoB1 GLY 84 HA2 -0.02 0.29 0.58 -0.51 4.01 4.34 1dcoB1 GLY 84 HA3 -0.01 -0.00 0.36 -0.51 4.01 3.85 1dcoB1 LEU 85 H 0.00 0.11 0.14 -0.55 8.37 8.07 1dcoB1 LEU 85 HA 0.01 -0.01 0.62 -0.75 4.35 4.22 1dcoB1 LEU 85 HB2 0.00 -0.03 0.03 -0.04 1.64 1.59 1dcoB1 LEU 85 HB3 -0.01 0.00 0.01 -0.04 1.64 1.60 1dcoB1 LEU 85 HG 0.02 0.00 -0.16 -0.04 1.64 1.46 1dcoB1 LEU 85 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1dcoB1 LEU 85 HD23 0.03 -0.04 0.01 -0.04 0.89 0.85 1dcoB1 SER 86 H -0.02 0.05 0.26 -0.55 8.46 8.20 1dcoB1 SER 86 HA 0.01 0.25 0.63 -0.75 4.49 4.62 1dcoB1 SER 86 HB2 0.06 0.10 0.17 -0.04 3.95 4.24 1dcoB1 SER 86 HB3 -0.03 0.13 0.03 -0.04 3.93 4.02 1dcoB1 GLU 87 H 0.00 0.29 0.12 -0.55 8.60 8.47 1dcoB1 GLU 87 HA -0.05 0.10 0.40 -0.75 4.29 3.99 1dcoB1 GLU 87 HB2 -0.04 0.05 0.01 -0.04 2.09 2.07 1dcoB1 GLU 87 HB3 -0.05 0.06 0.06 -0.04 1.99 2.02 1dcoB1 GLU 87 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1dcoB1 GLU 87 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 1dcoB1 ARG 88 H -0.11 0.02 -0.31 -0.55 8.46 7.51 1dcoB1 ARG 88 HA -0.21 0.15 0.36 -0.75 4.34 3.89 1dcoB1 ARG 88 HB2 -0.34 -0.08 0.09 -0.04 1.90 1.52 1dcoB1 ARG 88 HB3 -1.13 0.07 -0.02 -0.04 1.80 0.68 1dcoB1 ARG 88 HG2 -0.26 0.06 0.03 -0.04 1.67 1.45 1dcoB1 ARG 88 HG3 -0.16 -0.04 0.01 -0.04 1.67 1.44 1dcoB1 ARG 88 HD2 -0.38 0.04 0.01 -0.04 3.22 2.85 1dcoB1 ARG 88 HD3 -0.13 0.16 0.02 -0.04 3.22 3.22 1dcoB1 ASP 89 H -0.11 0.20 -0.30 -0.55 8.40 7.64 1dcoB1 ASP 89 HA 0.01 0.14 0.38 -0.75 4.63 4.40 1dcoB1 ASP 89 HB2 -0.04 0.05 0.06 -0.04 2.71 2.74 1dcoB1 ASP 89 HB3 -0.03 0.06 -0.06 -0.04 2.70 2.63 1dcoB1 ILE 90 H -0.09 0.25 -0.17 -0.55 8.25 7.68 1dcoB1 ILE 90 HA -0.16 0.05 0.30 -0.75 4.18 3.61 1dcoB1 ILE 90 HB -0.07 0.17 0.11 -0.04 1.89 2.06 1dcoB1 ILE 90 HG12 -0.07 0.09 0.06 -0.04 1.49 1.53 1dcoB1 ILE 90 HG13 -0.05 -0.02 -0.05 -0.04 1.21 1.05 1dcoB1 ILE 90 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 1dcoB1 ILE 90 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.62 1dcoB1 ASN 91 H -0.09 0.33 -0.33 -0.55 8.53 7.90 1dcoB1 ASN 91 HA -0.02 0.13 0.69 -0.75 4.76 4.81 1dcoB1 ASN 91 HB2 -0.04 0.04 -0.10 -0.04 2.88 2.74 1dcoB1 ASN 91 HB3 -0.03 0.02 0.02 -0.04 2.79 2.75 1dcoB1 ASN 91 HD21 -0.08 -0.10 -0.30 -0.04 7.03 6.50 1dcoB1 ASN 91 HD22 -0.05 -0.02 -0.06 -0.04 7.74 7.56 1dcoB1 LEU 92 H -0.07 0.40 -0.07 -0.55 8.37 8.09 1dcoB1 LEU 92 HA 0.00 0.07 0.40 -0.75 4.35 4.07 1dcoB1 LEU 92 HB2 -0.00 0.11 0.11 -0.04 1.64 1.83 1dcoB1 LEU 92 HB3 -0.00 0.00 0.05 -0.04 1.64 1.65 1dcoB1 LEU 92 HG -0.03 -0.04 -0.09 -0.04 1.64 1.45 1dcoB1 LEU 92 HD13 -0.15 -0.01 0.01 -0.04 0.93 0.74 1dcoB1 LEU 92 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.66 1dcoB1 ALA 93 H -0.16 0.56 -0.36 -0.55 8.40 7.90 1dcoB1 ALA 93 HA -0.21 0.03 0.24 -0.75 4.34 3.64 1dcoB1 ALA 93 HB3 -0.75 0.03 -0.02 -0.04 1.41 0.62 1dcoB1 SER 94 H -0.08 0.38 -0.30 -0.55 8.46 7.90 1dcoB1 SER 94 HA 0.01 0.02 0.28 -0.75 4.49 4.04 1dcoB1 SER 94 HB2 -0.03 0.31 0.30 -0.04 3.95 4.49 1dcoB1 SER 94 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 1dcoB1 PHE 95 H 0.18 0.83 -0.35 -0.55 8.34 8.45 1dcoB1 PHE 95 HA 0.00 -0.02 0.44 -0.75 4.62 4.29 1dcoB1 PHE 95 HB2 -0.04 0.03 0.06 -0.04 3.15 3.16 1dcoB1 PHE 95 HB3 -0.04 0.17 0.22 -0.04 3.06 3.36 1dcoB1 PHE 95 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.10 1dcoB1 PHE 95 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.15 1dcoB1 PHE 95 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 1dcoB1 ILE 96 H 0.22 1.03 0.04 -0.55 8.25 8.99 1dcoB1 ILE 96 HA 0.07 -0.05 0.29 -0.75 4.18 3.73 1dcoB1 ILE 96 HB 0.33 0.11 0.19 -0.04 1.89 2.47 1dcoB1 ILE 96 HG12 0.12 -0.06 -0.03 -0.04 1.49 1.48 1dcoB1 ILE 96 HG13 0.17 -0.02 0.02 -0.04 1.21 1.34 1dcoB1 ILE 96 HG23 0.48 -0.03 -0.20 -0.04 0.93 1.14 1dcoB1 ILE 96 HD13 0.23 -0.01 -0.26 -0.04 0.88 0.80 1dcoB1 GLU 97 H 0.17 0.58 -0.60 -0.55 8.60 8.20 1dcoB1 GLU 97 HA 0.30 -0.03 0.49 -0.75 4.29 4.30 1dcoB1 GLU 97 HB2 0.14 0.15 0.09 -0.04 2.09 2.42 1dcoB1 GLU 97 HB3 0.20 -0.05 0.03 -0.04 1.99 2.12 1dcoB1 GLU 97 HG2 0.51 0.14 -0.06 -0.04 2.34 2.89 1dcoB1 GLU 97 HG3 0.33 -0.06 -0.11 -0.04 2.34 2.46 1dcoB1 GLN 98 H -0.09 0.43 -0.02 -0.55 8.47 8.25 1dcoB1 GLN 98 HA -0.02 0.01 0.38 -0.75 4.36 3.97 1dcoB1 GLN 98 HB2 -0.36 -0.00 0.04 -0.04 2.15 1.78 1dcoB1 GLN 98 HB3 -0.12 -0.06 0.06 -0.04 2.02 1.87 1dcoB1 GLN 98 HG2 -0.11 0.36 0.34 -0.04 2.40 2.94 1dcoB1 GLN 98 HG3 -0.22 -0.10 0.09 -0.04 2.39 2.12 1dcoB1 GLN 98 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1dcoB1 GLN 98 HE22 -0.05 -0.02 -0.00 -0.04 7.69 7.58 1dcoB1 VAL 99 H -0.26 0.54 -0.23 -0.55 8.24 7.74 1dcoB1 VAL 99 HA -0.08 0.02 0.39 -0.75 4.13 3.71 1dcoB1 VAL 99 HB -0.11 0.14 0.08 -0.04 2.12 2.18 1dcoB1 VAL 99 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 1dcoB1 VAL 99 HG23 -0.57 0.04 -0.06 -0.04 0.95 0.32 1dcoB1 ALA 100 H 0.23 0.60 -0.09 -0.55 8.40 8.59 1dcoB1 ALA 100 HA 0.45 -0.06 0.48 -0.75 4.34 4.45 1dcoB1 ALA 100 HB3 0.32 0.02 0.09 -0.04 1.41 1.80 1dcoB1 VAL 101 H 0.14 0.48 -0.04 -0.55 8.24 8.28 1dcoB1 VAL 101 HA 0.08 -0.05 0.27 -0.75 4.13 3.67 1dcoB1 VAL 101 HB 0.05 -0.04 0.07 -0.04 2.12 2.16 1dcoB1 VAL 101 HG13 0.09 0.02 0.07 -0.04 0.97 1.11 1dcoB1 VAL 101 HG23 0.04 0.05 -0.07 -0.04 0.95 0.93 1dcoB1 SER 102 H 0.09 0.21 -1.02 -0.55 8.46 7.19 1dcoB1 SER 102 HA 0.04 0.02 0.51 -0.75 4.49 4.30 1dcoB1 SER 102 HB2 0.01 -0.10 0.08 -0.04 3.95 3.90 1dcoB1 SER 102 HB3 0.02 0.15 0.15 -0.04 3.93 4.21 1dcoB1 MET 103 H 0.13 0.33 0.07 -0.55 8.47 8.45 1dcoB1 MET 103 HA 0.05 -0.02 0.36 -0.75 4.52 4.17 1dcoB1 MET 103 HB2 0.36 -0.29 0.23 -0.04 2.15 2.42 1dcoB1 MET 103 HB3 0.06 -0.15 0.05 -0.04 2.03 1.95 1dcoB1 MET 103 HG2 0.16 0.27 0.25 -0.04 2.63 3.27 1dcoB1 MET 103 HG3 -0.10 -0.07 0.08 -0.04 2.56 2.42 1dcoB1 MET 103 HE3 0.01 -0.03 -0.17 -0.04 2.10 1.87 1dcoB1 THR 104 H 0.26 0.19 0.01 -0.55 8.28 8.18 1dcoB1 THR 104 HA 0.11 -0.07 0.17 -0.75 4.39 3.84 1dcoB1 THR 104 HB 0.06 0.09 -0.08 -0.04 4.32 4.35 1dcoB1 THR 104 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.20