============================================================================= 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 64.446 60.217 33.492 -99.200 -91.000 TRP 20 1.040 59.424 52.181 15.511 -99.200 -91.000 TRP6 20 1.020 57.773 53.080 16.973 -99.200 -91.000 PHE 30 1.000 55.739 59.469 12.964 -99.200 -91.000 PHE 33 1.000 53.662 49.484 14.509 -99.200 -91.000 HIS 34 0.900 49.137 51.322 7.459 -99.200 -91.000 PHE 35 1.000 48.660 45.433 13.395 -99.200 -91.000 PHE 38 1.000 38.695 46.917 16.587 -99.200 -91.000 PHE 42 1.000 41.018 46.352 21.716 -99.200 -91.000 PHE 44 1.000 50.461 46.498 17.555 -99.200 -91.000 HIS 57 0.900 57.447 55.268 28.486 -99.200 -91.000 HIS 58 0.900 50.653 53.648 30.881 -99.200 -91.000 TRP 61 1.040 47.337 53.258 22.097 -99.200 -91.000 TRP6 61 1.020 48.013 51.028 22.537 -99.200 -91.000 PHE 62 1.000 43.302 58.035 15.044 -99.200 -91.000 TYR 65 0.840 38.224 47.224 9.933 -99.200 -91.000 HIS 69 0.900 50.688 57.945 14.399 -99.200 -91.000 HIS 75 0.900 53.467 62.249 28.327 -99.200 -91.000 PHE 90 1.000 55.874 43.784 24.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dcpD1 HIS 6 HA -0.03 -0.18 0.21 -0.75 4.63 3.87 1dcpD1 HIS 6 HB2 -0.01 0.07 -0.06 -0.04 3.26 3.21 1dcpD1 HIS 6 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.13 1dcpD1 HIS 6 HD2 -0.02 0.03 0.00 -0.04 6.97 6.95 1dcpD1 HIS 6 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 1dcpD1 ARG 7 H 0.12 0.05 -0.02 -0.55 8.46 8.05 1dcpD1 ARG 7 HA 0.03 0.18 0.34 -0.75 4.34 4.13 1dcpD1 ARG 7 HB2 0.04 -0.01 0.07 -0.04 1.90 1.95 1dcpD1 ARG 7 HB3 0.03 -0.01 0.10 -0.04 1.80 1.88 1dcpD1 ARG 7 HG2 0.02 0.08 0.01 -0.04 1.67 1.74 1dcpD1 ARG 7 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 1dcpD1 ARG 7 HD2 0.02 0.11 0.01 -0.04 3.22 3.32 1dcpD1 ARG 7 HD3 0.02 -0.01 0.04 -0.04 3.22 3.22 1dcpD1 LEU 8 H 0.00 0.08 -0.06 -0.55 8.37 7.84 1dcpD1 LEU 8 HA -0.01 -0.08 0.35 -0.75 4.35 3.86 1dcpD1 LEU 8 HB2 -0.00 0.05 0.02 -0.04 1.64 1.67 1dcpD1 LEU 8 HB3 -0.01 -0.12 -0.03 -0.04 1.64 1.44 1dcpD1 LEU 8 HG -0.02 0.06 -0.29 -0.04 1.64 1.35 1dcpD1 LEU 8 HD13 -0.03 -0.02 -0.19 -0.04 0.93 0.64 1dcpD1 LEU 8 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 1dcpD1 SER 9 H -0.00 -0.05 0.15 -0.55 8.46 8.02 1dcpD1 SER 9 HA 0.01 0.25 0.60 -0.75 4.49 4.59 1dcpD1 SER 9 HB2 0.00 0.04 0.17 -0.04 3.95 4.13 1dcpD1 SER 9 HB3 0.00 0.11 0.17 -0.04 3.93 4.18 1dcpD1 ALA 10 H 0.00 0.05 0.02 -0.55 8.40 7.93 1dcpD1 ALA 10 HA 0.00 0.27 0.79 -0.75 4.34 4.65 1dcpD1 ALA 10 HB3 0.00 0.04 0.16 -0.04 1.41 1.57 1dcpD1 GLU 11 H 0.00 0.20 0.11 -0.55 8.60 8.36 1dcpD1 GLU 11 HA -0.00 0.14 0.24 -0.75 4.29 3.91 1dcpD1 GLU 11 HB2 -0.00 0.04 0.11 -0.04 2.09 2.19 1dcpD1 GLU 11 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.89 1dcpD1 GLU 11 HG2 -0.01 0.03 -0.50 -0.04 2.34 1.83 1dcpD1 GLU 11 HG3 -0.00 0.08 -0.03 -0.04 2.34 2.35 1dcpD1 GLU 12 H -0.01 -0.00 -0.19 -0.55 8.60 7.85 1dcpD1 GLU 12 HA -0.01 0.08 0.37 -0.75 4.29 3.97 1dcpD1 GLU 12 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 1dcpD1 GLU 12 HB3 -0.02 0.03 0.04 -0.04 1.99 2.01 1dcpD1 GLU 12 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 1dcpD1 GLU 12 HG3 -0.01 -0.10 0.03 -0.04 2.34 2.23 1dcpD1 ARG 13 H -0.01 0.29 -0.12 -0.55 8.46 8.07 1dcpD1 ARG 13 HA -0.01 -0.06 0.34 -0.75 4.34 3.85 1dcpD1 ARG 13 HB2 0.00 -0.09 -0.08 -0.04 1.90 1.69 1dcpD1 ARG 13 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.69 1dcpD1 ARG 13 HG2 -0.00 -0.21 -0.10 -0.04 1.67 1.31 1dcpD1 ARG 13 HG3 0.00 0.30 -0.43 -0.04 1.67 1.50 1dcpD1 ARG 13 HD2 0.01 0.12 0.09 -0.04 3.22 3.41 1dcpD1 ARG 13 HD3 0.01 -0.14 -0.00 -0.04 3.22 3.05 1dcpD1 ASP 14 H 0.00 0.11 -0.72 -0.55 8.40 7.24 1dcpD1 ASP 14 HA 0.00 0.02 0.43 -0.75 4.63 4.33 1dcpD1 GLN 15 H -0.01 0.31 -0.48 -0.55 8.47 7.75 1dcpD1 GLN 15 HA -0.01 0.02 0.58 -0.75 4.36 4.20 1dcpD1 GLN 15 HB2 -0.01 0.22 -0.23 -0.04 2.15 2.09 1dcpD1 GLN 15 HB3 -0.01 -0.11 0.18 -0.04 2.02 2.04 1dcpD1 GLN 15 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.26 1dcpD1 GLN 15 HG3 -0.01 0.00 0.05 -0.04 2.39 2.40 1dcpD1 GLN 15 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1dcpD1 GLN 15 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.62 1dcpD1 LEU 16 H -0.01 0.96 0.33 -0.55 8.37 9.10 1dcpD1 LEU 16 HA -0.03 0.12 0.71 -0.75 4.35 4.40 1dcpD1 LEU 16 HB2 -0.03 -0.04 0.02 -0.04 1.64 1.55 1dcpD1 LEU 16 HB3 -0.05 -0.05 -0.01 -0.04 1.64 1.50 1dcpD1 LEU 16 HG -0.02 0.11 0.06 -0.04 1.64 1.75 1dcpD1 LEU 16 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.70 1dcpD1 LEU 16 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.74 1dcpD1 LEU 17 H -0.02 0.52 0.33 -0.55 8.37 8.65 1dcpD1 LEU 17 HA -0.03 0.02 0.46 -0.75 4.35 4.03 1dcpD1 LEU 17 HB2 0.01 0.13 0.07 -0.04 1.64 1.80 1dcpD1 LEU 17 HB3 0.02 -0.03 -0.09 -0.04 1.64 1.50 1dcpD1 LEU 17 HG -0.01 -0.06 0.06 -0.04 1.64 1.58 1dcpD1 LEU 17 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 1dcpD1 LEU 17 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 1dcpD1 PRO 18 HA 0.02 0.03 0.34 -0.51 4.44 4.32 1dcpD1 PRO 18 HB2 0.01 0.08 -0.13 -0.04 2.28 2.19 1dcpD1 PRO 18 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1dcpD1 PRO 18 HG2 -0.00 0.20 -0.23 -0.04 2.03 1.96 1dcpD1 PRO 18 HG3 0.00 0.03 -0.17 -0.04 2.03 1.85 1dcpD1 PRO 18 HD2 -0.01 0.02 -0.99 -0.04 3.68 2.66 1dcpD1 PRO 18 HD3 -0.00 0.24 0.12 -0.04 3.65 3.97 1dcpD1 ASN 19 H -0.00 0.31 -0.53 -0.55 8.53 7.76 1dcpD1 ASN 19 HA 0.01 0.07 0.44 -0.75 4.76 4.54 1dcpD1 ASN 19 HB2 -0.01 0.02 0.00 -0.04 2.88 2.85 1dcpD1 ASN 19 HB3 0.00 -0.02 0.07 -0.04 2.79 2.81 1dcpD1 ASN 19 HD21 -0.00 0.15 0.04 -0.04 7.03 7.18 1dcpD1 ASN 19 HD22 0.00 -0.05 -0.03 -0.04 7.74 7.62 1dcpD1 LEU 20 H -0.01 0.30 -0.10 -0.55 8.37 8.01 1dcpD1 LEU 20 HA 0.06 0.05 0.44 -0.75 4.35 4.15 1dcpD1 LEU 20 HB2 -0.03 0.07 0.15 -0.04 1.64 1.79 1dcpD1 LEU 20 HB3 -0.14 -0.05 -0.02 -0.04 1.64 1.38 1dcpD1 LEU 20 HG -0.12 0.08 0.04 -0.04 1.64 1.61 1dcpD1 LEU 20 HD13 -0.33 -0.03 -0.06 -0.04 0.93 0.48 1dcpD1 LEU 20 HD23 -0.33 0.00 -0.09 -0.04 0.89 0.43 1dcpD1 ARG 21 H 0.05 0.58 -0.01 -0.55 8.46 8.53 1dcpD1 ARG 21 HA 0.10 0.31 0.54 -0.75 4.34 4.53 1dcpD1 ARG 21 HB2 0.05 -0.05 0.06 -0.04 1.90 1.91 1dcpD1 ARG 21 HB3 0.03 -0.01 0.03 -0.04 1.80 1.81 1dcpD1 ARG 21 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1dcpD1 ARG 21 HG3 0.02 0.24 0.09 -0.04 1.67 1.97 1dcpD1 ARG 21 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 1dcpD1 ARG 21 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1dcpD1 ALA 22 H 0.04 0.55 -0.25 -0.55 8.40 8.19 1dcpD1 ALA 22 HA 0.01 -0.03 0.30 -0.75 4.34 3.87 1dcpD1 ALA 22 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1dcpD1 VAL 23 H 0.10 0.28 -0.59 -0.55 8.24 7.48 1dcpD1 VAL 23 HA 0.03 0.11 0.68 -0.75 4.13 4.20 1dcpD1 VAL 23 HB 0.23 0.01 0.12 -0.04 2.12 2.44 1dcpD1 VAL 23 HG13 0.10 -0.02 0.11 -0.04 0.97 1.12 1dcpD1 VAL 23 HG23 0.07 0.02 -0.04 -0.04 0.95 0.95 1dcpD1 GLY 24 H 0.02 0.73 -0.18 -0.55 8.43 8.45 1dcpD1 GLY 24 HA2 -0.13 -0.02 0.30 -0.51 4.01 3.65 1dcpD1 GLY 24 HA3 -0.23 0.11 0.81 -0.51 4.01 4.19 1dcpD1 TRP 25 H 0.19 0.46 0.06 -0.55 7.97 8.12 1dcpD1 TRP 25 HA -0.26 0.14 0.65 -0.75 4.62 4.40 1dcpD1 TRP 25 HB2 -0.06 -0.02 -0.30 -0.04 3.23 2.81 1dcpD1 TRP 25 HB3 -0.07 -0.06 -0.17 -0.04 3.23 2.89 1dcpD1 TRP 25 HD1 -0.02 0.12 -0.11 -0.04 7.22 7.17 1dcpD1 TRP 25 HE1 0.16 0.02 -0.12 -0.04 10.20 10.22 1dcpD1 TRP 25 HE3 -0.02 -0.02 -0.25 -0.04 7.59 7.26 1dcpD1 TRP 25 HZ2 0.38 0.03 -0.10 -0.04 7.44 7.70 1dcpD1 TRP 25 HZ3 0.12 0.07 -0.23 -0.04 7.13 7.06 1dcpD1 TRP 25 HH2 0.22 -0.02 -0.16 -0.04 7.19 7.18 1dcpD1 ASN 26 H -0.56 0.66 0.42 -0.55 8.53 8.51 1dcpD1 ASN 26 HA -0.03 0.27 1.25 -0.75 4.76 5.50 1dcpD1 ASN 26 HB2 -0.77 0.05 0.08 -0.04 2.88 2.20 1dcpD1 ASN 26 HB3 0.05 0.05 0.02 -0.04 2.79 2.87 1dcpD1 ASN 26 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 1dcpD1 ASN 26 HD22 0.02 -0.14 0.15 -0.04 7.74 7.73 1dcpD1 GLU 27 H 0.12 0.16 0.18 -0.55 8.60 8.52 1dcpD1 GLU 27 HA 0.22 0.21 1.10 -0.75 4.29 5.07 1dcpD1 GLU 27 HB2 0.10 -0.05 0.15 -0.04 2.09 2.25 1dcpD1 GLU 27 HB3 0.12 0.11 0.06 -0.04 1.99 2.24 1dcpD1 GLU 27 HG2 0.11 0.11 0.10 -0.04 2.34 2.61 1dcpD1 GLU 27 HG3 0.09 -0.05 -0.06 -0.04 2.34 2.27 1dcpD1 LEU 28 H 0.25 0.49 0.18 -0.55 8.37 8.75 1dcpD1 LEU 28 HA 0.10 0.03 0.48 -0.75 4.35 4.20 1dcpD1 LEU 28 HB2 0.21 -0.03 -0.24 -0.04 1.64 1.54 1dcpD1 LEU 28 HB3 0.11 -0.00 -0.11 -0.04 1.64 1.60 1dcpD1 LEU 28 HG -0.04 0.11 -0.22 -0.04 1.64 1.45 1dcpD1 LEU 28 HD13 -0.28 -0.00 -0.13 -0.04 0.93 0.48 1dcpD1 LEU 28 HD23 0.03 -0.02 -0.25 -0.04 0.89 0.60 1dcpD1 GLU 29 H -0.00 0.14 0.13 -0.55 8.60 8.32 1dcpD1 GLU 29 HA 0.04 0.12 0.90 -0.75 4.29 4.59 1dcpD1 GLU 29 HB2 0.05 0.06 0.06 -0.04 2.09 2.22 1dcpD1 GLU 29 HB3 0.01 -0.01 0.16 -0.04 1.99 2.10 1dcpD1 GLU 29 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 1dcpD1 GLU 29 HG3 0.02 -0.00 0.01 -0.04 2.34 2.33 1dcpD1 GLY 30 H 0.03 0.19 0.18 -0.55 8.43 8.27 1dcpD1 GLY 30 HA2 0.01 -0.00 0.29 -0.51 4.01 3.80 1dcpD1 GLY 30 HA3 0.01 0.15 0.57 -0.51 4.01 4.23 1dcpD1 ARG 31 H 0.03 0.37 -0.09 -0.55 8.46 8.22 1dcpD1 ARG 31 HA 0.02 0.12 0.39 -0.75 4.34 4.12 1dcpD1 ARG 31 HB2 0.03 -0.08 -0.32 -0.04 1.90 1.49 1dcpD1 ARG 31 HB3 0.02 -0.02 -0.11 -0.04 1.80 1.65 1dcpD1 ARG 31 HG2 0.01 0.39 0.04 -0.04 1.67 2.06 1dcpD1 ARG 31 HG3 0.01 -0.02 -0.42 -0.04 1.67 1.19 1dcpD1 ARG 31 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 1dcpD1 ARG 31 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.09 1dcpD1 ASP 32 H 0.02 0.24 0.02 -0.55 8.40 8.13 1dcpD1 ASP 32 HA 0.04 0.16 0.81 -0.75 4.63 4.89 1dcpD1 ASP 32 HB2 0.02 0.07 0.17 -0.04 2.71 2.93 1dcpD1 ASP 32 HB3 0.02 0.11 0.34 -0.04 2.70 3.12 1dcpD1 ALA 33 H 0.08 0.51 0.20 -0.55 8.40 8.64 1dcpD1 ALA 33 HA 0.08 0.13 0.62 -0.75 4.34 4.41 1dcpD1 ALA 33 HB3 0.10 0.00 -0.17 -0.04 1.41 1.31 1dcpD1 ILE 34 H 0.20 0.53 0.40 -0.55 8.25 8.83 1dcpD1 ILE 34 HA 0.32 0.24 1.13 -0.75 4.18 5.12 1dcpD1 ILE 34 HB 0.43 0.06 0.05 -0.04 1.89 2.39 1dcpD1 ILE 34 HG12 0.04 -0.08 -0.05 -0.04 1.49 1.36 1dcpD1 ILE 34 HG13 0.17 -0.05 0.06 -0.04 1.21 1.34 1dcpD1 ILE 34 HG23 0.12 -0.02 -0.18 -0.04 0.93 0.82 1dcpD1 ILE 34 HD13 -0.34 0.00 -0.14 -0.04 0.88 0.37 1dcpD1 PHE 35 H 0.24 0.68 0.39 -0.55 8.34 9.09 1dcpD1 PHE 35 HA 0.38 0.34 1.06 -0.75 4.62 5.64 1dcpD1 PHE 35 HB2 0.08 0.04 -0.08 -0.04 3.15 3.14 1dcpD1 PHE 35 HB3 0.19 -0.09 -0.45 -0.04 3.06 2.66 1dcpD1 PHE 35 HD2 -0.12 -0.03 -0.34 -0.04 7.28 6.75 1dcpD1 PHE 35 HE2 0.05 0.08 -0.28 -0.04 7.38 7.18 1dcpD1 PHE 35 HZ 0.03 0.02 -0.09 -0.04 7.32 7.24 1dcpD1 LYS 36 H -0.28 0.61 0.41 -0.55 8.42 8.60 1dcpD1 LYS 36 HA -0.92 0.12 0.75 -0.75 4.32 3.52 1dcpD1 LYS 36 HB2 -1.52 0.15 0.03 -0.04 1.87 0.49 1dcpD1 LYS 36 HB3 -2.94 -0.09 -0.20 -0.04 1.79 -1.48 1dcpD1 LYS 36 HG2 -2.00 -0.09 -0.27 -0.04 1.46 -0.94 1dcpD1 LYS 36 HG3 -1.19 0.10 -0.14 -0.04 1.46 0.18 1dcpD1 LYS 36 HD2 -0.85 0.11 -0.02 -0.04 1.69 0.89 1dcpD1 LYS 36 HD3 -1.36 -0.07 -0.30 -0.04 1.68 -0.09 1dcpD1 LYS 36 HE2 -2.11 -0.10 -0.13 -0.04 2.99 0.61 1dcpD1 LYS 36 HE3 -0.78 0.03 0.04 -0.04 2.99 2.24 1dcpD1 GLN 37 H -0.53 0.25 0.23 -0.55 8.47 7.87 1dcpD1 GLN 37 HA -0.16 0.26 1.55 -0.75 4.36 5.26 1dcpD1 GLN 37 HB2 -0.00 -0.06 0.00 -0.04 2.15 2.05 1dcpD1 GLN 37 HB3 -0.07 -0.00 0.10 -0.04 2.02 2.00 1dcpD1 GLN 37 HG2 -0.56 -0.03 -0.35 -0.04 2.40 1.42 1dcpD1 GLN 37 HG3 -0.22 0.14 -0.01 -0.04 2.39 2.26 1dcpD1 GLN 37 HE21 0.17 -0.02 -0.08 -0.04 6.97 7.00 1dcpD1 GLN 37 HE22 0.15 0.01 -0.07 -0.04 7.69 7.73 1dcpD1 PHE 38 H 0.07 0.87 0.45 -0.55 8.34 9.17 1dcpD1 PHE 38 HA -0.34 0.15 0.93 -0.75 4.62 4.60 1dcpD1 PHE 38 HB2 -0.33 -0.03 0.10 -0.04 3.15 2.86 1dcpD1 PHE 38 HB3 -0.95 0.03 0.00 -0.04 3.06 2.10 1dcpD1 PHE 38 HD2 -0.19 0.06 -0.03 -0.04 7.28 7.08 1dcpD1 PHE 38 HE2 -0.08 -0.00 -0.10 -0.04 7.38 7.16 1dcpD1 PHE 38 HZ 0.22 -0.02 -0.16 -0.04 7.32 7.31 1dcpD1 HIS 39 H -0.27 0.29 0.20 -0.55 8.41 8.08 1dcpD1 HIS 39 HA -0.12 0.16 1.01 -0.75 4.63 4.93 1dcpD1 HIS 39 HB2 -0.17 -0.00 0.15 -0.04 3.26 3.19 1dcpD1 HIS 39 HB3 -0.08 0.06 0.01 -0.04 3.20 3.14 1dcpD1 HIS 39 HD2 -0.20 0.07 -0.07 -0.04 6.97 6.72 1dcpD1 HIS 39 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.62 1dcpD1 PHE 40 H 0.06 0.72 0.34 -0.55 8.34 8.91 1dcpD1 PHE 40 HA -0.03 0.18 0.81 -0.75 4.62 4.83 1dcpD1 PHE 40 HB2 -0.08 0.11 0.07 -0.04 3.15 3.21 1dcpD1 PHE 40 HB3 -0.08 -0.18 0.10 -0.04 3.06 2.87 1dcpD1 PHE 40 HD2 -0.12 0.07 -0.18 -0.04 7.28 7.01 1dcpD1 PHE 40 HE2 -0.44 0.05 -0.10 -0.04 7.38 6.85 1dcpD1 PHE 40 HZ -2.35 0.01 -0.09 -0.04 7.32 4.85 1dcpD1 LYS 41 H 0.15 0.17 0.18 -0.55 8.42 8.36 1dcpD1 LYS 41 HA 0.07 0.13 0.58 -0.75 4.32 4.34 1dcpD1 LYS 41 HB2 0.06 0.08 0.16 -0.04 1.87 2.12 1dcpD1 LYS 41 HB3 0.05 -0.05 0.14 -0.04 1.79 1.89 1dcpD1 LYS 41 HG2 0.06 -0.00 0.13 -0.04 1.46 1.60 1dcpD1 LYS 41 HG3 0.04 0.04 0.07 -0.04 1.46 1.57 1dcpD1 LYS 41 HD2 0.04 0.03 0.02 -0.04 1.69 1.73 1dcpD1 LYS 41 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1dcpD1 LYS 41 HE2 0.05 -0.06 -0.24 -0.04 2.99 2.70 1dcpD1 LYS 41 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1dcpD1 ASP 42 H 0.01 0.07 0.04 -0.55 8.40 7.98 1dcpD1 ASP 42 HA -0.25 0.26 0.61 -0.75 4.63 4.49 1dcpD1 ASP 42 HB2 -0.06 -0.24 0.24 -0.04 2.71 2.60 1dcpD1 ASP 42 HB3 0.03 0.23 0.02 -0.04 2.70 2.95 1dcpD1 PHE 43 H -0.34 0.21 0.12 -0.55 8.34 7.78 1dcpD1 PHE 43 HA -0.26 0.32 0.45 -0.75 4.62 4.38 1dcpD1 PHE 43 HB2 -0.43 -0.02 0.03 -0.04 3.15 2.70 1dcpD1 PHE 43 HB3 -0.13 -0.01 0.11 -0.04 3.06 2.99 1dcpD1 PHE 43 HD2 -0.07 0.19 -0.01 -0.04 7.28 7.35 1dcpD1 PHE 43 HE2 -0.16 0.04 -0.05 -0.04 7.38 7.17 1dcpD1 PHE 43 HZ -0.41 0.04 -0.03 -0.04 7.32 6.88 1dcpD1 ASN 44 H -0.01 0.09 -0.03 -0.55 8.53 8.03 1dcpD1 ASN 44 HA -0.13 0.09 0.33 -0.75 4.76 4.30 1dcpD1 ASN 44 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 1dcpD1 ASN 44 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.77 1dcpD1 ASN 44 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 1dcpD1 ASN 44 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1dcpD1 ARG 45 H -0.13 -0.00 -0.44 -0.55 8.46 7.34 1dcpD1 ARG 45 HA -0.20 0.14 0.48 -0.75 4.34 4.00 1dcpD1 ARG 45 HB2 -0.07 -0.20 0.10 -0.04 1.90 1.68 1dcpD1 ARG 45 HB3 -0.26 0.09 -0.09 -0.04 1.80 1.49 1dcpD1 ARG 45 HG2 -0.13 0.07 0.05 -0.04 1.67 1.63 1dcpD1 ARG 45 HG3 -0.08 -0.02 0.02 -0.04 1.67 1.55 1dcpD1 ARG 45 HD2 0.10 -0.16 0.12 -0.04 3.22 3.24 1dcpD1 ARG 45 HD3 0.03 0.35 0.15 -0.04 3.22 3.71 1dcpD1 ALA 46 H -0.25 0.23 -0.19 -0.55 8.40 7.63 1dcpD1 ALA 46 HA -0.72 0.07 0.36 -0.75 4.34 3.29 1dcpD1 ALA 46 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1dcpD1 PHE 47 H -0.45 0.76 -0.04 -0.55 8.34 8.07 1dcpD1 PHE 47 HA -0.43 0.05 0.45 -0.75 4.62 3.94 1dcpD1 PHE 47 HB2 -1.39 0.02 0.04 -0.04 3.15 1.77 1dcpD1 PHE 47 HB3 -0.55 0.03 -0.03 -0.04 3.06 2.47 1dcpD1 PHE 47 HD2 -0.27 0.02 -0.09 -0.04 7.28 6.89 1dcpD1 PHE 47 HE2 -0.10 0.02 -0.04 -0.04 7.38 7.22 1dcpD1 PHE 47 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 1dcpD1 GLY 48 H -0.22 0.44 -0.16 -0.55 8.43 7.95 1dcpD1 GLY 48 HA2 -0.16 -0.01 0.44 -0.51 4.01 3.78 1dcpD1 GLY 48 HA3 -0.14 0.13 0.33 -0.51 4.01 3.82 1dcpD1 PHE 49 H -0.23 0.51 -0.35 -0.55 8.34 7.72 1dcpD1 PHE 49 HA -0.22 0.02 0.34 -0.75 4.62 4.01 1dcpD1 PHE 49 HB2 -0.68 0.03 0.05 -0.04 3.15 2.51 1dcpD1 PHE 49 HB3 -0.67 0.23 0.14 -0.04 3.06 2.72 1dcpD1 PHE 49 HD2 -0.12 0.07 -0.11 -0.04 7.28 7.08 1dcpD1 PHE 49 HE2 -0.08 0.03 -0.09 -0.04 7.38 7.20 1dcpD1 PHE 49 HZ -0.75 -0.01 -0.10 -0.04 7.32 6.42 1dcpD1 MET 50 H -0.38 0.26 -0.31 -0.55 8.47 7.50 1dcpD1 MET 50 HA -0.43 0.01 0.37 -0.75 4.52 3.71 1dcpD1 MET 50 HB2 -0.99 0.15 0.17 -0.04 2.15 1.44 1dcpD1 MET 50 HB3 -1.03 -0.06 -0.03 -0.04 2.03 0.87 1dcpD1 MET 50 HG2 -0.67 -0.05 -0.04 -0.04 2.63 1.83 1dcpD1 MET 50 HG3 -0.34 0.51 0.13 -0.04 2.56 2.82 1dcpD1 MET 50 HE3 -1.48 -0.01 -0.12 -0.04 2.10 0.45 1dcpD1 THR 51 H -0.54 0.74 -0.04 -0.55 8.28 7.90 1dcpD1 THR 51 HA -0.24 0.02 0.50 -0.75 4.39 3.92 1dcpD1 THR 51 HB -0.19 0.12 0.17 -0.04 4.32 4.37 1dcpD1 THR 51 HG23 -0.07 -0.02 -0.13 -0.04 1.22 0.97 1dcpD1 ARG 52 H -0.14 0.55 -0.13 -0.55 8.46 8.19 1dcpD1 ARG 52 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 1dcpD1 ARG 52 HB2 -0.06 0.17 0.09 -0.04 1.90 2.06 1dcpD1 ARG 52 HB3 0.08 -0.04 0.03 -0.04 1.80 1.83 1dcpD1 ARG 52 HG2 -0.01 -0.07 0.04 -0.04 1.67 1.58 1dcpD1 ARG 52 HG3 -0.06 0.21 0.08 -0.04 1.67 1.86 1dcpD1 ARG 52 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1dcpD1 ARG 52 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 1dcpD1 VAL 53 H -0.09 0.36 -0.37 -0.55 8.24 7.59 1dcpD1 VAL 53 HA 0.24 0.05 0.54 -0.75 4.13 4.21 1dcpD1 VAL 53 HB 0.04 0.10 0.15 -0.04 2.12 2.36 1dcpD1 VAL 53 HG13 -0.13 -0.02 -0.13 -0.04 0.97 0.65 1dcpD1 VAL 53 HG23 -0.22 0.01 -0.01 -0.04 0.95 0.68 1dcpD1 ALA 54 H 0.08 0.52 -0.19 -0.55 8.40 8.26 1dcpD1 ALA 54 HA 0.06 -0.02 0.50 -0.75 4.34 4.12 1dcpD1 ALA 54 HB3 0.10 0.04 0.18 -0.04 1.41 1.69 1dcpD1 LEU 55 H -0.01 0.59 -0.04 -0.55 8.37 8.36 1dcpD1 LEU 55 HA -0.03 0.00 0.36 -0.75 4.35 3.93 1dcpD1 LEU 55 HB2 -0.02 0.07 0.07 -0.04 1.64 1.72 1dcpD1 LEU 55 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 1dcpD1 LEU 55 HG -0.02 0.17 0.09 -0.04 1.64 1.85 1dcpD1 LEU 55 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1dcpD1 LEU 55 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 1dcpD1 GLN 56 H -0.11 0.37 -0.34 -0.55 8.47 7.85 1dcpD1 GLN 56 HA -0.28 0.03 0.45 -0.75 4.36 3.81 1dcpD1 GLN 56 HB2 -0.75 0.11 0.14 -0.04 2.15 1.60 1dcpD1 GLN 56 HB3 -0.45 0.10 0.05 -0.04 2.02 1.68 1dcpD1 GLN 56 HG2 -1.52 -0.02 -0.02 -0.04 2.40 0.79 1dcpD1 GLN 56 HG3 -0.51 -0.05 -0.06 -0.04 2.39 1.73 1dcpD1 GLN 56 HE21 -0.26 -0.00 -0.02 -0.04 6.97 6.64 1dcpD1 GLN 56 HE22 -0.44 -0.02 -0.03 -0.04 7.69 7.16 1dcpD1 ALA 57 H -0.18 0.64 -0.09 -0.55 8.40 8.22 1dcpD1 ALA 57 HA -0.29 0.05 0.59 -0.75 4.34 3.93 1dcpD1 ALA 57 HB3 -0.40 0.00 0.22 -0.04 1.41 1.19 1dcpD1 GLU 58 H -0.12 0.54 -0.09 -0.55 8.60 8.39 1dcpD1 GLU 58 HA 0.00 -0.03 0.30 -0.75 4.29 3.81 1dcpD1 GLU 58 HB2 -0.02 0.14 0.11 -0.04 2.09 2.28 1dcpD1 GLU 58 HB3 -0.00 -0.01 -0.11 -0.04 1.99 1.82 1dcpD1 GLU 58 HG2 0.10 0.01 0.04 -0.04 2.34 2.45 1dcpD1 GLU 58 HG3 0.05 -0.03 0.01 -0.04 2.34 2.33 1dcpD1 LYS 59 H -0.12 0.35 -0.47 -0.55 8.42 7.61 1dcpD1 LYS 59 HA -0.06 0.03 0.58 -0.75 4.32 4.12 1dcpD1 LYS 59 HB2 -0.09 0.03 0.13 -0.04 1.87 1.89 1dcpD1 LYS 59 HB3 -0.16 0.14 0.23 -0.04 1.79 1.96 1dcpD1 LYS 59 HG2 -0.11 -0.01 -0.17 -0.04 1.46 1.13 1dcpD1 LYS 59 HG3 -0.07 -0.05 0.07 -0.04 1.46 1.37 1dcpD1 LYS 59 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.54 1dcpD1 LYS 59 HD3 -0.14 -0.02 -0.02 -0.04 1.68 1.46 1dcpD1 LYS 59 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1dcpD1 LYS 59 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1dcpD1 LEU 60 H -0.16 0.49 -0.05 -0.55 8.37 8.11 1dcpD1 LEU 60 HA -0.09 0.10 0.72 -0.75 4.35 4.33 1dcpD1 LEU 60 HB2 -0.13 0.03 0.08 -0.04 1.64 1.57 1dcpD1 LEU 60 HB3 -0.11 -0.11 0.03 -0.04 1.64 1.40 1dcpD1 LEU 60 HG -0.21 0.25 0.05 -0.04 1.64 1.69 1dcpD1 LEU 60 HD13 -0.15 -0.04 -0.05 -0.04 0.93 0.65 1dcpD1 LEU 60 HD23 -0.13 -0.01 -0.17 -0.04 0.89 0.53 1dcpD1 ASP 61 H -0.13 0.46 -0.08 -0.55 8.40 8.11 1dcpD1 ASP 61 HA 0.00 0.01 0.27 -0.75 4.63 4.16 1dcpD1 ASP 61 HB2 0.00 0.05 -0.27 -0.04 2.71 2.45 1dcpD1 ASP 61 HB3 0.03 0.00 0.28 -0.04 2.70 2.97 1dcpD1 HIS 62 H -0.25 0.47 0.01 -0.55 8.41 8.10 1dcpD1 HIS 62 HA -0.04 0.05 0.70 -0.75 4.63 4.58 1dcpD1 HIS 62 HB2 -0.11 0.07 -0.19 -0.04 3.26 2.99 1dcpD1 HIS 62 HB3 -0.17 0.01 -0.00 -0.04 3.20 2.99 1dcpD1 HIS 62 HD2 -0.10 0.09 -0.36 -0.04 6.97 6.55 1dcpD1 HIS 62 HE1 -0.01 -0.14 0.02 -0.04 7.75 7.58 1dcpD1 HIS 63 H -0.08 0.15 0.10 -0.55 8.41 8.04 1dcpD1 HIS 63 HA -0.27 0.22 0.96 -0.75 4.63 4.79 1dcpD1 HIS 63 HB2 -0.13 -0.05 0.06 -0.04 3.26 3.11 1dcpD1 HIS 63 HB3 -0.18 0.12 0.02 -0.04 3.20 3.11 1dcpD1 HIS 63 HD2 -0.07 0.03 -0.05 -0.04 6.97 6.83 1dcpD1 HIS 63 HE1 -0.02 0.04 -0.17 -0.04 7.75 7.56 1dcpD1 PRO 64 HA -0.20 0.15 0.67 -0.51 4.44 4.55 1dcpD1 PRO 64 HB2 -0.30 0.03 -0.17 -0.04 2.28 1.81 1dcpD1 PRO 64 HB3 -0.23 0.01 -0.01 -0.04 2.02 1.74 1dcpD1 PRO 64 HG2 -2.19 -0.01 -0.13 -0.04 2.03 -0.34 1dcpD1 PRO 64 HG3 -1.19 0.05 -0.05 -0.04 2.03 0.79 1dcpD1 PRO 64 HD2 -0.70 0.07 0.19 -0.04 3.68 3.20 1dcpD1 PRO 64 HD3 -0.53 0.17 0.15 -0.04 3.65 3.40 1dcpD1 GLU 65 H 0.00 0.54 0.30 -0.55 8.60 8.89 1dcpD1 GLU 65 HA 0.08 0.15 0.81 -0.75 4.29 4.57 1dcpD1 GLU 65 HB2 0.16 -0.08 0.32 -0.04 2.09 2.44 1dcpD1 GLU 65 HB3 0.16 0.02 0.07 -0.04 1.99 2.20 1dcpD1 GLU 65 HG2 0.13 0.05 -0.02 -0.04 2.34 2.45 1dcpD1 GLU 65 HG3 0.10 0.02 -0.02 -0.04 2.34 2.40 1dcpD1 TRP 66 H 0.54 0.25 0.09 -0.55 7.97 8.30 1dcpD1 TRP 66 HA 0.27 0.45 1.32 -0.75 4.62 5.91 1dcpD1 TRP 66 HB2 0.19 -0.01 -0.03 -0.04 3.23 3.35 1dcpD1 TRP 66 HB3 0.19 -0.04 -0.12 -0.04 3.23 3.22 1dcpD1 TRP 66 HD1 0.12 -0.04 0.16 -0.04 7.22 7.42 1dcpD1 TRP 66 HE1 0.06 -0.00 -0.01 -0.04 10.20 10.21 1dcpD1 TRP 66 HE3 0.01 0.01 -0.13 -0.04 7.59 7.43 1dcpD1 TRP 66 HZ2 -0.03 -0.01 -0.03 -0.04 7.44 7.32 1dcpD1 TRP 66 HZ3 -0.32 0.01 -0.03 -0.04 7.13 6.74 1dcpD1 TRP 66 HH2 -0.18 0.21 0.03 -0.04 7.19 7.21 1dcpD1 PHE 67 H 0.53 0.57 0.37 -0.55 8.34 9.26 1dcpD1 PHE 67 HA 0.14 0.14 0.87 -0.75 4.62 5.02 1dcpD1 PHE 67 HB2 0.09 0.03 -0.05 -0.04 3.15 3.18 1dcpD1 PHE 67 HB3 0.13 -0.03 0.14 -0.04 3.06 3.26 1dcpD1 PHE 67 HD2 0.07 -0.01 -0.05 -0.04 7.28 7.26 1dcpD1 PHE 67 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.30 1dcpD1 PHE 67 HZ 0.03 -0.01 -0.08 -0.04 7.32 7.21 1dcpD1 ASN 68 H -0.69 0.23 0.18 -0.55 8.53 7.70 1dcpD1 ASN 68 HA -0.27 0.33 1.15 -0.75 4.76 5.22 1dcpD1 ASN 68 HB2 -0.16 0.03 -0.10 -0.04 2.88 2.61 1dcpD1 ASN 68 HB3 -0.18 -0.05 -0.03 -0.04 2.79 2.48 1dcpD1 ASN 68 HD21 0.21 0.29 -0.21 -0.04 7.03 7.28 1dcpD1 ASN 68 HD22 0.04 0.23 -0.16 -0.04 7.74 7.82 1dcpD1 VAL 69 H -0.09 0.66 0.15 -0.55 8.24 8.40 1dcpD1 VAL 69 HA -0.08 0.13 0.91 -0.75 4.13 4.34 1dcpD1 VAL 69 HB 0.07 -0.03 0.09 -0.04 2.12 2.21 1dcpD1 VAL 69 HG13 0.07 0.00 -0.03 -0.04 0.97 0.97 1dcpD1 VAL 69 HG23 -0.13 0.03 -0.33 -0.04 0.95 0.48 1dcpD1 TYR 70 H 0.06 0.16 0.10 -0.55 8.29 8.07 1dcpD1 TYR 70 HA -0.01 0.01 0.38 -0.75 4.56 4.18 1dcpD1 TYR 70 HB2 -0.02 0.03 0.00 -0.04 3.06 3.04 1dcpD1 TYR 70 HB3 0.05 -0.00 0.09 -0.04 2.98 3.08 1dcpD1 TYR 70 HD2 -0.04 0.03 0.07 -0.04 7.15 7.17 1dcpD1 TYR 70 HE2 0.03 0.07 0.07 -0.04 6.85 6.98 1dcpD1 ASN 71 H 0.17 0.13 0.20 -0.55 8.53 8.49 1dcpD1 ASN 71 HA -0.03 0.16 0.53 -0.75 4.76 4.67 1dcpD1 ASN 71 HB2 0.04 0.01 -0.21 -0.04 2.88 2.68 1dcpD1 ASN 71 HB3 -0.30 -0.23 -0.28 -0.04 2.79 1.95 1dcpD1 ASN 71 HD21 0.14 -0.12 0.01 -0.04 7.03 7.03 1dcpD1 ASN 71 HD22 0.10 1.24 0.28 -0.04 7.74 9.32 1dcpD1 LYS 72 H 0.10 0.65 -0.10 -0.55 8.42 8.52 1dcpD1 LYS 72 HA -0.04 0.27 1.06 -0.75 4.32 4.85 1dcpD1 LYS 72 HB2 0.07 -0.05 0.12 -0.04 1.87 1.96 1dcpD1 LYS 72 HB3 -0.03 0.02 -0.06 -0.04 1.79 1.68 1dcpD1 LYS 72 HG2 0.11 -0.02 -0.03 -0.04 1.46 1.48 1dcpD1 LYS 72 HG3 0.06 0.04 -0.03 -0.04 1.46 1.49 1dcpD1 LYS 72 HD2 0.17 0.01 -0.09 -0.04 1.69 1.74 1dcpD1 LYS 72 HD3 0.14 0.10 0.07 -0.04 1.68 1.96 1dcpD1 LYS 72 HE2 0.14 -0.00 -0.03 -0.04 2.99 3.06 1dcpD1 LYS 72 HE3 0.16 0.03 -0.03 -0.04 2.99 3.10 1dcpD1 VAL 73 H 0.02 0.88 0.38 -0.55 8.24 8.97 1dcpD1 VAL 73 HA 0.12 0.27 1.11 -0.75 4.13 4.88 1dcpD1 VAL 73 HB 0.40 -0.03 0.07 -0.04 2.12 2.52 1dcpD1 VAL 73 HG13 0.30 -0.01 -0.19 -0.04 0.97 1.04 1dcpD1 VAL 73 HG23 0.19 0.01 -0.25 -0.04 0.95 0.87 1dcpD1 HIS 74 H 0.36 0.66 0.37 -0.55 8.41 9.26 1dcpD1 HIS 74 HA 0.23 0.19 1.12 -0.75 4.63 5.42 1dcpD1 HIS 74 HB2 0.22 -0.01 -0.02 -0.04 3.26 3.41 1dcpD1 HIS 74 HB3 0.37 -0.04 0.16 -0.04 3.20 3.65 1dcpD1 HIS 74 HD2 0.16 -0.00 -0.10 -0.04 6.97 6.98 1dcpD1 HIS 74 HE1 0.11 -0.02 -0.26 -0.04 7.75 7.54 1dcpD1 ILE 75 H 0.01 0.75 0.40 -0.55 8.25 8.86 1dcpD1 ILE 75 HA 0.47 0.32 1.37 -0.75 4.18 5.58 1dcpD1 ILE 75 HB 0.46 0.01 0.05 -0.04 1.89 2.37 1dcpD1 ILE 75 HG12 0.67 0.02 -0.30 -0.04 1.49 1.83 1dcpD1 ILE 75 HG13 0.51 -0.06 -0.41 -0.04 1.21 1.21 1dcpD1 ILE 75 HG23 0.34 -0.01 -0.27 -0.04 0.93 0.95 1dcpD1 ILE 75 HD13 0.43 0.01 -0.14 -0.04 0.88 1.13 1dcpD1 THR 76 H 0.34 0.65 0.41 -0.55 8.28 9.12 1dcpD1 THR 76 HA 0.40 0.32 1.11 -0.75 4.39 5.46 1dcpD1 THR 76 HB 0.20 -0.03 0.13 -0.04 4.32 4.58 1dcpD1 THR 76 HG23 0.18 -0.00 -0.10 -0.04 1.22 1.26 1dcpD1 LEU 77 H 0.28 0.73 0.41 -0.55 8.37 9.24 1dcpD1 LEU 77 HA 0.03 0.21 1.08 -0.75 4.35 4.92 1dcpD1 LEU 77 HB2 0.07 -0.01 0.09 -0.04 1.64 1.75 1dcpD1 LEU 77 HB3 0.02 -0.09 -0.04 -0.04 1.64 1.49 1dcpD1 LEU 77 HG 0.29 0.02 -0.33 -0.04 1.64 1.58 1dcpD1 LEU 77 HD13 -0.16 -0.00 -0.09 -0.04 0.93 0.64 1dcpD1 LEU 77 HD23 -0.02 0.08 -0.04 -0.04 0.89 0.87 1dcpD1 SER 78 H -0.05 0.42 0.17 -0.55 8.46 8.46 1dcpD1 SER 78 HA 0.02 0.01 0.41 -0.75 4.49 4.18 1dcpD1 SER 78 HB2 -0.00 0.02 -0.14 -0.04 3.95 3.78 1dcpD1 SER 78 HB3 -0.16 -0.01 -0.15 -0.04 3.93 3.57 1dcpD1 THR 79 H 0.02 0.64 0.11 -0.55 8.28 8.50 1dcpD1 THR 79 HA 0.22 0.21 1.06 -0.75 4.39 5.13 1dcpD1 THR 79 HB 0.08 0.12 0.23 -0.04 4.32 4.70 1dcpD1 THR 79 HG23 0.16 -0.03 0.06 -0.04 1.22 1.37 1dcpD1 HIS 80 H 0.17 0.25 0.21 -0.55 8.41 8.50 1dcpD1 HIS 80 HA 0.05 0.11 0.46 -0.75 4.63 4.49 1dcpD1 HIS 80 HB2 0.04 0.01 0.14 -0.04 3.26 3.42 1dcpD1 HIS 80 HB3 0.03 0.06 0.04 -0.04 3.20 3.29 1dcpD1 HIS 80 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 1dcpD1 HIS 80 HE1 -0.01 0.05 -0.03 -0.04 7.75 7.72 1dcpD1 GLU 81 H 0.15 0.05 -0.05 -0.55 8.60 8.21 1dcpD1 GLU 81 HA 0.07 0.12 0.38 -0.75 4.29 4.11 1dcpD1 GLU 81 HB2 0.16 -0.16 0.10 -0.04 2.09 2.15 1dcpD1 GLU 81 HB3 0.04 0.08 -0.06 -0.04 1.99 2.01 1dcpD1 GLU 81 HG2 0.09 0.04 0.08 -0.04 2.34 2.51 1dcpD1 GLU 81 HG3 0.13 -0.04 0.10 -0.04 2.34 2.50 1dcpD1 CYS 82 H 0.11 -0.01 -0.20 -0.55 8.50 7.85 1dcpD1 CYS 82 HA -0.01 0.21 0.65 -0.75 4.58 4.68 1dcpD1 CYS 82 HB2 0.06 0.03 0.03 -0.04 2.97 3.04 1dcpD1 CYS 82 HB3 0.02 0.04 0.04 -0.04 2.97 3.03 1dcpD1 ALA 83 H 0.04 0.19 -0.61 -0.55 8.40 7.47 1dcpD1 ALA 83 HA -0.02 -0.03 0.35 -0.75 4.34 3.89 1dcpD1 ALA 83 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 1dcpD1 GLY 84 H -0.01 0.44 0.04 -0.55 8.43 8.35 1dcpD1 GLY 84 HA2 -0.00 0.30 0.43 -0.51 4.01 4.23 1dcpD1 GLY 84 HA3 0.01 0.18 0.65 -0.51 4.01 4.34 1dcpD1 LEU 85 H 0.02 0.21 0.14 -0.55 8.37 8.19 1dcpD1 LEU 85 HA 0.02 -0.06 0.50 -0.75 4.35 4.06 1dcpD1 LEU 85 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 1dcpD1 LEU 85 HB3 -0.00 -0.00 -0.14 -0.04 1.64 1.45 1dcpD1 LEU 85 HG 0.03 0.00 -0.13 -0.04 1.64 1.50 1dcpD1 LEU 85 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 1dcpD1 LEU 85 HD23 0.04 -0.05 -0.06 -0.04 0.89 0.78 1dcpD1 SER 86 H -0.01 0.12 0.31 -0.55 8.46 8.33 1dcpD1 SER 86 HA -0.04 0.16 0.72 -0.75 4.49 4.59 1dcpD1 SER 86 HB2 -0.15 0.19 0.15 -0.04 3.95 4.10 1dcpD1 SER 86 HB3 -0.02 0.09 0.05 -0.04 3.93 4.01 1dcpD1 GLU 87 H -0.12 0.35 0.13 -0.55 8.60 8.42 1dcpD1 GLU 87 HA -0.09 0.07 0.34 -0.75 4.29 3.86 1dcpD1 GLU 87 HB2 -0.09 0.03 0.10 -0.04 2.09 2.10 1dcpD1 GLU 87 HB3 -0.09 0.06 0.12 -0.04 1.99 2.04 1dcpD1 GLU 87 HG2 -0.15 0.07 0.07 -0.04 2.34 2.29 1dcpD1 GLU 87 HG3 -0.16 0.01 -0.18 -0.04 2.34 1.96 1dcpD1 ARG 88 H -0.22 0.05 -0.38 -0.55 8.46 7.36 1dcpD1 ARG 88 HA -0.29 0.14 0.33 -0.75 4.34 3.77 1dcpD1 ARG 88 HB2 -0.57 -0.18 0.05 -0.04 1.90 1.17 1dcpD1 ARG 88 HB3 -1.37 0.13 -0.02 -0.04 1.80 0.49 1dcpD1 ARG 88 HG2 -0.30 0.07 0.03 -0.04 1.67 1.43 1dcpD1 ARG 88 HG3 -0.30 -0.09 0.05 -0.04 1.67 1.29 1dcpD1 ARG 88 HD2 -0.22 -0.10 0.05 -0.04 3.22 2.91 1dcpD1 ARG 88 HD3 -0.42 0.11 0.01 -0.04 3.22 2.88 1dcpD1 ASP 89 H -0.11 0.06 -0.19 -0.55 8.40 7.61 1dcpD1 ASP 89 HA 0.15 0.06 0.27 -0.75 4.63 4.36 1dcpD1 ASP 89 HB2 -0.03 0.18 0.08 -0.04 2.71 2.90 1dcpD1 ASP 89 HB3 -0.01 0.06 -0.15 -0.04 2.70 2.57 1dcpD1 ILE 90 H -0.10 0.16 -0.38 -0.55 8.25 7.39 1dcpD1 ILE 90 HA -0.17 0.01 0.29 -0.75 4.18 3.56 1dcpD1 ILE 90 HB -0.10 0.24 0.26 -0.04 1.89 2.25 1dcpD1 ILE 90 HG12 -0.08 0.02 -0.08 -0.04 1.49 1.31 1dcpD1 ILE 90 HG13 -0.07 -0.02 -0.06 -0.04 1.21 1.02 1dcpD1 ILE 90 HG23 -0.09 0.01 -0.19 -0.04 0.93 0.62 1dcpD1 ILE 90 HD13 -0.11 -0.00 -0.13 -0.04 0.88 0.60 1dcpD1 ASN 91 H -0.10 0.56 0.05 -0.55 8.53 8.50 1dcpD1 ASN 91 HA -0.05 -0.01 0.39 -0.75 4.76 4.34 1dcpD1 ASN 91 HB2 -0.08 0.06 0.03 -0.04 2.88 2.85 1dcpD1 ASN 91 HB3 -0.05 -0.01 0.06 -0.04 2.79 2.75 1dcpD1 ASN 91 HD21 -0.08 -0.06 0.03 -0.04 7.03 6.88 1dcpD1 ASN 91 HD22 -0.06 -0.03 0.01 -0.04 7.74 7.61 1dcpD1 LEU 92 H -0.05 0.62 -0.22 -0.55 8.37 8.17 1dcpD1 LEU 92 HA 0.01 -0.00 0.31 -0.75 4.35 3.91 1dcpD1 LEU 92 HB2 0.06 0.03 0.03 -0.04 1.64 1.71 1dcpD1 LEU 92 HB3 0.03 0.02 0.04 -0.04 1.64 1.68 1dcpD1 LEU 92 HG 0.00 -0.04 -0.13 -0.04 1.64 1.43 1dcpD1 LEU 92 HD13 -0.08 -0.00 -0.01 -0.04 0.93 0.80 1dcpD1 LEU 92 HD23 -0.12 -0.00 -0.15 -0.04 0.89 0.58 1dcpD1 ALA 93 H -0.16 0.68 -0.15 -0.55 8.40 8.23 1dcpD1 ALA 93 HA -0.16 -0.02 0.32 -0.75 4.34 3.73 1dcpD1 ALA 93 HB3 -0.87 0.01 0.06 -0.04 1.41 0.57 1dcpD1 SER 94 H -0.09 0.52 -0.05 -0.55 8.46 8.29 1dcpD1 SER 94 HA 0.01 -0.00 0.31 -0.75 4.49 4.05 1dcpD1 SER 94 HB2 0.03 0.01 -0.06 -0.04 3.95 3.89 1dcpD1 SER 94 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.91 1dcpD1 PHE 95 H 0.16 0.64 -0.21 -0.55 8.34 8.38 1dcpD1 PHE 95 HA 0.01 0.00 0.49 -0.75 4.62 4.38 1dcpD1 PHE 95 HB2 -0.03 -0.03 0.06 -0.04 3.15 3.11 1dcpD1 PHE 95 HB3 -0.03 0.16 0.15 -0.04 3.06 3.30 1dcpD1 PHE 95 HD2 -0.03 0.02 -0.10 -0.04 7.28 7.13 1dcpD1 PHE 95 HE2 -0.05 -0.01 -0.11 -0.04 7.38 7.17 1dcpD1 PHE 95 HZ -0.04 0.03 -0.04 -0.04 7.32 7.22 1dcpD1 ILE 96 H 0.21 0.82 -0.04 -0.55 8.25 8.69 1dcpD1 ILE 96 HA 0.04 -0.04 0.40 -0.75 4.18 3.82 1dcpD1 ILE 96 HB 0.31 0.21 0.22 -0.04 1.89 2.59 1dcpD1 ILE 96 HG12 0.11 -0.08 -0.01 -0.04 1.49 1.47 1dcpD1 ILE 96 HG13 0.22 0.14 0.06 -0.04 1.21 1.58 1dcpD1 ILE 96 HG23 0.35 -0.03 -0.20 -0.04 0.93 1.01 1dcpD1 ILE 96 HD13 0.21 -0.05 -0.23 -0.04 0.88 0.77 1dcpD1 GLU 97 H 0.19 0.64 -0.19 -0.55 8.60 8.70 1dcpD1 GLU 97 HA 0.36 0.00 0.41 -0.75 4.29 4.31 1dcpD1 GLU 97 HB2 0.16 0.06 0.16 -0.04 2.09 2.43 1dcpD1 GLU 97 HB3 0.13 -0.01 -0.04 -0.04 1.99 2.03 1dcpD1 GLU 97 HG2 0.37 -0.03 -0.05 -0.04 2.34 2.60 1dcpD1 GLU 97 HG3 0.21 -0.01 -0.01 -0.04 2.34 2.50 1dcpD1 GLN 98 H -0.00 0.56 -0.08 -0.55 8.47 8.40 1dcpD1 GLN 98 HA -0.00 -0.02 0.42 -0.75 4.36 4.00 1dcpD1 GLN 98 HB2 -0.04 0.03 0.16 -0.04 2.15 2.27 1dcpD1 GLN 98 HB3 -0.25 0.13 0.17 -0.04 2.02 2.03 1dcpD1 GLN 98 HG2 -0.09 -0.02 -0.12 -0.04 2.40 2.14 1dcpD1 GLN 98 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.33 1dcpD1 GLN 98 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.91 1dcpD1 GLN 98 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1dcpD1 VAL 99 H -0.27 0.66 -0.16 -0.55 8.24 7.91 1dcpD1 VAL 99 HA -0.13 -0.01 0.48 -0.75 4.13 3.72 1dcpD1 VAL 99 HB -0.02 0.09 0.09 -0.04 2.12 2.25 1dcpD1 VAL 99 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.91 1dcpD1 VAL 99 HG23 -0.82 0.06 -0.05 -0.04 0.95 0.11 1dcpD1 ALA 100 H 0.17 0.72 -0.12 -0.55 8.40 8.62 1dcpD1 ALA 100 HA 0.06 -0.08 0.31 -0.75 4.34 3.88 1dcpD1 ALA 100 HB3 0.22 0.07 0.15 -0.04 1.41 1.81 1dcpD1 VAL 101 H 0.08 0.53 -0.14 -0.55 8.24 8.16 1dcpD1 VAL 101 HA 0.05 -0.07 0.40 -0.75 4.13 3.75 1dcpD1 VAL 101 HB 0.03 0.13 0.12 -0.04 2.12 2.36 1dcpD1 VAL 101 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1dcpD1 VAL 101 HG23 0.06 0.04 0.06 -0.04 0.95 1.06 1dcpD1 SER 102 H 0.02 0.41 -0.12 -0.55 8.46 8.23 1dcpD1 SER 102 HA 0.02 -0.02 0.46 -0.75 4.49 4.19 1dcpD1 SER 102 HB2 0.01 0.14 0.18 -0.04 3.95 4.23 1dcpD1 SER 102 HB3 0.00 -0.07 -0.01 -0.04 3.93 3.81 1dcpD1 MET 103 H 0.07 0.38 -0.19 -0.55 8.47 8.19 1dcpD1 MET 103 HA 0.03 0.14 0.87 -0.75 4.52 4.81 1dcpD1 MET 103 HB2 0.03 0.09 0.03 -0.04 2.15 2.27 1dcpD1 MET 103 HB3 0.02 -0.16 -0.00 -0.04 2.03 1.84 1dcpD1 MET 103 HG2 -0.11 -0.14 0.03 -0.04 2.63 2.37 1dcpD1 MET 103 HG3 -0.03 0.03 -0.13 -0.04 2.56 2.39 1dcpD1 MET 103 HE3 -0.05 -0.01 -0.14 -0.04 2.10 1.85 1dcpD1 THR 104 H 0.10 0.42 0.00 -0.55 8.28 8.26 1dcpD1 THR 104 HA 0.07 0.05 0.52 -0.75 4.39 4.27 1dcpD1 THR 104 HB 0.04 0.09 0.00 -0.04 4.32 4.41 1dcpD1 THR 104 HG23 -0.02 -0.01 0.05 -0.04 1.22 1.19