============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 23.826 14.083 28.880 -99.200 -91.000 HIS 12 0.900 20.144 15.756 25.830 -99.200 -91.000 TYR 25 0.840 22.984 24.543 17.300 -99.200 -91.000 PHE 46 1.000 21.652 19.333 19.950 -99.200 -91.000 HIS 48 0.900 26.019 25.464 21.925 -99.200 -91.000 TYR 73 0.840 24.312 14.355 41.336 -99.200 -91.000 TYR 76 0.840 28.557 22.973 42.722 -99.200 -91.000 TYR 92 0.840 9.682 11.130 9.415 -99.200 -91.000 TYR 97 0.840 13.453 19.990 15.520 -99.200 -91.000 HIS 105 0.900 22.533 27.928 37.495 -99.200 -91.000 TYR 115 0.840 26.448 9.172 39.907 -99.200 -91.000 HIS 119 0.900 17.598 9.247 31.119 -99.200 -91.000 PHE 120 1.000 19.469 19.431 29.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dicA1 LYS 1 HA 0.01 -0.07 0.20 -0.75 4.32 3.70 3dicA1 LYS 1 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 3dicA1 LYS 1 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.67 3dicA1 LYS 1 HG2 0.01 0.19 -0.12 -0.04 1.46 1.50 3dicA1 LYS 1 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 3dicA1 LYS 1 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3dicA1 LYS 1 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 3dicA1 LYS 1 HE2 0.02 0.07 -0.02 -0.04 2.99 3.01 3dicA1 LYS 1 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 3dicA1 GLU 2 H 0.01 0.07 0.08 -0.55 8.60 8.21 3dicA1 GLU 2 HA 0.01 0.04 0.51 -0.75 4.29 4.09 3dicA1 GLU 2 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 3dicA1 GLU 2 HB3 0.01 -0.00 0.08 -0.04 1.99 2.03 3dicA1 GLU 2 HG2 0.01 0.05 -0.09 -0.04 2.34 2.27 3dicA1 GLU 2 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 3dicA1 THR 3 H 0.01 0.07 0.19 -0.55 8.28 8.00 3dicA1 THR 3 HA 0.01 0.19 0.52 -0.75 4.39 4.35 3dicA1 THR 3 HB 0.00 -0.04 0.17 -0.04 4.32 4.41 3dicA1 THR 3 HG23 0.01 0.05 0.10 -0.04 1.22 1.34 3dicA1 ALA 4 H -0.01 0.18 0.18 -0.55 8.40 8.20 3dicA1 ALA 4 HA -0.00 0.15 0.44 -0.75 4.34 4.17 3dicA1 ALA 4 HB3 -0.06 0.03 0.13 -0.04 1.41 1.46 3dicA1 ALA 5 H -0.01 0.05 -0.10 -0.55 8.40 7.79 3dicA1 ALA 5 HA -0.00 0.35 0.46 -0.75 4.34 4.39 3dicA1 ALA 5 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 3dicA1 ALA 6 H 0.02 0.03 -0.25 -0.55 8.40 7.66 3dicA1 ALA 6 HA 0.05 0.07 0.52 -0.75 4.34 4.22 3dicA1 ALA 6 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 3dicA1 LYS 7 H 0.04 0.48 -0.26 -0.55 8.42 8.12 3dicA1 LYS 7 HA 0.00 0.04 0.44 -0.75 4.32 4.05 3dicA1 LYS 7 HB2 0.02 0.02 0.04 -0.04 1.87 1.91 3dicA1 LYS 7 HB3 0.04 0.12 0.12 -0.04 1.79 2.03 3dicA1 LYS 7 HG2 0.02 0.00 -0.16 -0.04 1.46 1.29 3dicA1 LYS 7 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.44 3dicA1 LYS 7 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3dicA1 LYS 7 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 3dicA1 LYS 7 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3dicA1 LYS 7 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 3dicA1 PHE 8 H 0.18 0.49 -0.18 -0.55 8.34 8.28 3dicA1 PHE 8 HA 0.13 0.01 0.40 -0.75 4.62 4.41 3dicA1 PHE 8 HB2 0.01 0.02 -0.09 -0.04 3.15 3.04 3dicA1 PHE 8 HB3 0.01 0.20 0.11 -0.04 3.06 3.34 3dicA1 PHE 8 HD2 0.08 -0.01 -0.47 -0.04 7.28 6.84 3dicA1 PHE 8 HE2 0.06 -0.03 -0.28 -0.04 7.38 7.09 3dicA1 PHE 8 HZ 0.14 -0.01 -0.13 -0.04 7.32 7.27 3dicA1 GLU 9 H 0.19 0.46 -0.20 -0.55 8.60 8.51 3dicA1 GLU 9 HA 0.14 -0.04 0.40 -0.75 4.29 4.04 3dicA1 GLU 9 HB2 0.07 0.11 0.22 -0.04 2.09 2.45 3dicA1 GLU 9 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 3dicA1 GLU 9 HG2 0.14 -0.10 0.03 -0.04 2.34 2.37 3dicA1 GLU 9 HG3 0.19 0.20 0.09 -0.04 2.34 2.78 3dicA1 ARG 10 H -0.00 0.56 -0.06 -0.55 8.46 8.41 3dicA1 ARG 10 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 3dicA1 ARG 10 HB2 -0.01 -0.06 0.14 -0.04 1.90 1.93 3dicA1 ARG 10 HB3 -0.04 0.05 0.18 -0.04 1.80 1.95 3dicA1 ARG 10 HG2 -0.04 0.09 -0.16 -0.04 1.67 1.52 3dicA1 ARG 10 HG3 -0.02 -0.07 0.09 -0.04 1.67 1.63 3dicA1 ARG 10 HD2 -0.02 0.12 -0.01 -0.04 3.22 3.27 3dicA1 ARG 10 HD3 -0.01 -0.10 0.01 -0.04 3.22 3.08 3dicA1 GLN 11 H -0.22 0.51 -0.20 -0.55 8.47 8.02 3dicA1 GLN 11 HA -0.29 0.10 0.50 -0.75 4.36 3.91 3dicA1 GLN 11 HB2 -0.81 0.02 0.12 -0.04 2.15 1.44 3dicA1 GLN 11 HB3 -0.94 -0.09 0.04 -0.04 2.02 1.00 3dicA1 GLN 11 HG2 -0.21 -0.01 -0.00 -0.04 2.40 2.14 3dicA1 GLN 11 HG3 -0.17 0.22 0.10 -0.04 2.39 2.49 3dicA1 GLN 11 HE21 0.04 -0.06 0.00 -0.04 6.97 6.91 3dicA1 GLN 11 HE22 -0.09 0.03 -0.04 -0.04 7.69 7.54 3dicA1 HIS 12 H -0.41 0.51 -0.08 -0.55 8.41 7.88 3dicA1 HIS 12 HA -0.55 0.32 1.11 -0.75 4.63 4.75 3dicA1 HIS 12 HB2 -1.26 0.08 0.03 -0.04 3.26 2.08 3dicA1 HIS 12 HB3 -0.56 -0.13 0.11 -0.04 3.20 2.57 3dicA1 HIS 12 HD2 -0.74 -0.01 -0.01 -0.04 6.97 6.16 3dicA1 HIS 12 HE1 -0.26 -0.07 0.07 -0.04 7.75 7.45 3dicA1 MET 13 H -0.03 0.62 0.12 -0.55 8.47 8.63 3dicA1 MET 13 HA 0.05 0.17 1.24 -0.75 4.52 5.22 3dicA1 MET 13 HB2 0.05 0.18 0.22 -0.04 2.15 2.56 3dicA1 MET 13 HB3 0.06 -0.13 0.05 -0.04 2.03 1.97 3dicA1 MET 13 HG2 0.12 0.06 -0.02 -0.04 2.63 2.74 3dicA1 MET 13 HG3 0.14 -0.09 0.04 -0.04 2.56 2.60 3dicA1 MET 13 HE3 0.08 -0.00 -0.14 -0.04 2.10 2.00 3dicA1 ASP 14 H -0.00 0.73 0.16 -0.55 8.40 8.74 3dicA1 ASP 14 HA -0.01 0.14 0.60 -0.75 4.63 4.61 3dicA1 ASP 14 HB2 -0.14 0.13 -0.11 -0.04 2.71 2.55 3dicA1 ASP 14 HB3 -0.24 -0.01 -0.05 -0.04 2.70 2.36 3dicA1 SER 15 H 0.03 0.18 -0.01 -0.55 8.46 8.11 3dicA1 SER 15 HA 0.07 0.17 0.40 -0.75 4.49 4.37 3dicA1 SER 15 HB2 0.03 0.00 -0.00 -0.04 3.95 3.94 3dicA1 SER 15 HB3 0.04 -0.07 0.03 -0.04 3.93 3.89 3dicA1 SER 16 H 0.05 0.04 -0.47 -0.55 8.46 7.53 3dicA1 SER 16 HA 0.03 0.15 0.53 -0.75 4.49 4.45 3dicA1 SER 16 HB2 0.02 0.02 0.06 -0.04 3.95 4.00 3dicA1 SER 16 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.87 3dicA1 THR 17 H 0.14 0.30 -0.21 -0.55 8.28 7.96 3dicA1 THR 17 HA 0.02 0.18 0.81 -0.75 4.39 4.65 3dicA1 THR 17 HB -0.02 0.02 0.06 -0.04 4.32 4.34 3dicA1 THR 17 HG23 0.07 -0.02 -0.22 -0.04 1.22 1.01 3dicA1 SER 18 H -0.05 0.14 0.11 -0.55 8.46 8.12 3dicA1 SER 18 HA -0.01 0.21 0.62 -0.75 4.49 4.56 3dicA1 SER 18 HB2 -0.05 0.01 0.10 -0.04 3.95 3.97 3dicA1 SER 18 HB3 -0.03 0.00 0.06 -0.04 3.93 3.93 3dicA1 ALA 19 H -0.30 0.16 -0.13 -0.55 8.40 7.58 3dicA1 ALA 19 HA -1.02 0.09 0.33 -0.75 4.34 2.97 3dicA1 ALA 19 HB3 -0.22 0.05 -0.13 -0.04 1.41 1.07 3dicA1 ALA 20 H -0.47 0.15 0.03 -0.55 8.40 7.57 3dicA1 ALA 20 HA -0.66 0.00 0.41 -0.75 4.34 3.35 3dicA1 ALA 20 HB3 -0.35 0.02 0.04 -0.04 1.41 1.08 3dicA1 SER 21 H -0.02 0.07 0.21 -0.55 8.46 8.17 3dicA1 SER 21 HA -0.05 0.19 0.56 -0.75 4.49 4.43 3dicA1 SER 21 HB2 -0.01 0.06 0.10 -0.04 3.95 4.06 3dicA1 SER 21 HB3 0.03 -0.06 0.09 -0.04 3.93 3.96 3dicA1 SER 22 H 0.05 0.08 0.03 -0.55 8.46 8.08 3dicA1 SER 22 HA 0.01 0.26 0.60 -0.75 4.49 4.62 3dicA1 SER 22 HB2 0.02 0.01 0.17 -0.04 3.95 4.11 3dicA1 SER 22 HB3 0.02 0.17 -0.26 -0.04 3.93 3.83 3dicA1 SER 23 H 0.03 0.25 0.17 -0.55 8.46 8.37 3dicA1 SER 23 HA 0.06 0.13 0.48 -0.75 4.49 4.40 3dicA1 SER 23 HB2 0.04 0.04 0.18 -0.04 3.95 4.17 3dicA1 SER 23 HB3 0.03 0.07 0.18 -0.04 3.93 4.16 3dicA1 ASN 24 H 0.05 0.05 -0.39 -0.55 8.53 7.70 3dicA1 ASN 24 HA 0.05 0.21 0.64 -0.75 4.76 4.91 3dicA1 ASN 24 HB2 0.03 0.01 -0.01 -0.04 2.88 2.86 3dicA1 ASN 24 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 3dicA1 ASN 24 HD21 0.02 0.05 -0.04 -0.04 7.03 7.02 3dicA1 ASN 24 HD22 0.03 0.01 -0.01 -0.04 7.74 7.74 3dicA1 TYR 25 H 0.16 0.44 -0.36 -0.55 8.29 7.98 3dicA1 TYR 25 HA -0.04 0.05 0.31 -0.75 4.56 4.13 3dicA1 TYR 25 HB2 -0.01 -0.16 0.15 -0.04 3.06 3.00 3dicA1 TYR 25 HB3 0.01 0.08 0.10 -0.04 2.98 3.13 3dicA1 TYR 25 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.96 3dicA1 TYR 25 HE2 -0.01 0.06 -0.14 -0.04 6.85 6.73 3dicA1 CYS 26 H 0.17 0.19 -0.25 -0.55 8.50 8.07 3dicA1 CYS 26 HA -0.14 0.08 0.25 -0.75 4.58 4.02 3dicA1 CYS 26 HB2 0.14 0.05 -0.20 -0.04 2.97 2.92 3dicA1 CYS 26 HB3 -0.03 0.04 -0.18 -0.04 2.97 2.75 3dicA1 ASN 27 H 0.05 0.15 -0.24 -0.55 8.53 7.94 3dicA1 ASN 27 HA 0.14 0.05 0.30 -0.75 4.76 4.49 3dicA1 ASN 27 HB2 0.03 0.06 0.10 -0.04 2.88 3.03 3dicA1 ASN 27 HB3 0.05 0.06 -0.04 -0.04 2.79 2.82 3dicA1 ASN 27 HD21 0.06 -0.01 0.07 -0.04 7.03 7.11 3dicA1 ASN 27 HD22 0.04 0.00 0.04 -0.04 7.74 7.79 3dicA1 GLN 28 H -0.10 0.41 -0.27 -0.55 8.47 7.96 3dicA1 GLN 28 HA -0.09 0.07 0.44 -0.75 4.36 4.03 3dicA1 GLN 28 HB2 -0.20 0.06 0.11 -0.04 2.15 2.09 3dicA1 GLN 28 HB3 -0.13 -0.02 -0.01 -0.04 2.02 1.81 3dicA1 GLN 28 HG2 -0.05 0.00 -0.02 -0.04 2.40 2.29 3dicA1 GLN 28 HG3 -0.05 0.12 0.03 -0.04 2.39 2.46 3dicA1 GLN 28 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 3dicA1 GLN 28 HE22 -0.01 -0.02 -0.08 -0.04 7.69 7.55 3dicA1 MET 29 H -0.43 0.64 0.03 -0.55 8.47 8.16 3dicA1 MET 29 HA -0.39 0.03 0.45 -0.75 4.52 3.85 3dicA1 MET 29 HB2 -0.85 0.02 0.03 -0.04 2.15 1.31 3dicA1 MET 29 HB3 -1.21 0.07 -0.09 -0.04 2.03 0.75 3dicA1 MET 29 HG2 -1.09 -0.01 0.02 -0.04 2.63 1.51 3dicA1 MET 29 HG3 -1.90 -0.05 -0.08 -0.04 2.56 0.48 3dicA1 MET 29 HE3 -0.73 0.01 -0.06 -0.04 2.10 1.28 3dicA1 MET 30 H -0.23 0.72 -0.12 -0.55 8.47 8.29 3dicA1 MET 30 HA -0.04 0.08 0.33 -0.75 4.52 4.14 3dicA1 MET 30 HB2 -0.32 0.07 -0.05 -0.04 2.15 1.82 3dicA1 MET 30 HB3 -0.26 -0.03 -0.15 -0.04 2.03 1.54 3dicA1 MET 30 HG2 -0.42 0.05 -0.02 -0.04 2.63 2.20 3dicA1 MET 30 HG3 -1.77 -0.05 -0.19 -0.04 2.56 0.51 3dicA1 MET 30 HE3 -0.16 0.02 -0.14 -0.04 2.10 1.77 3dicA1 LYS 31 H -0.09 0.36 -0.45 -0.55 8.42 7.69 3dicA1 LYS 31 HA 0.00 -0.03 0.47 -0.75 4.32 4.00 3dicA1 LYS 31 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 3dicA1 LYS 31 HB3 -0.04 0.12 0.16 -0.04 1.79 1.99 3dicA1 LYS 31 HG2 -0.02 0.00 -0.27 -0.04 1.46 1.14 3dicA1 LYS 31 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 3dicA1 LYS 31 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 3dicA1 LYS 31 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 3dicA1 LYS 31 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 3dicA1 LYS 31 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3dicA1 SER 32 H -0.10 0.63 0.03 -0.55 8.46 8.47 3dicA1 SER 32 HA -0.06 -0.01 0.38 -0.75 4.49 4.06 3dicA1 SER 32 HB2 -0.17 0.03 0.20 -0.04 3.95 3.97 3dicA1 SER 32 HB3 -0.11 -0.03 -0.02 -0.04 3.93 3.73 3dicA1 ARG 33 H -0.07 0.57 -0.25 -0.55 8.46 8.16 3dicA1 ARG 33 HA -0.03 0.10 0.58 -0.75 4.34 4.23 3dicA1 ARG 33 HB2 0.06 0.02 0.05 -0.04 1.90 1.99 3dicA1 ARG 33 HB3 0.02 0.06 0.12 -0.04 1.80 1.95 3dicA1 ARG 33 HG2 -0.12 -0.08 0.02 -0.04 1.67 1.45 3dicA1 ARG 33 HG3 0.16 0.10 0.04 -0.04 1.67 1.92 3dicA1 ARG 33 HD2 -0.00 0.07 0.11 -0.04 3.22 3.36 3dicA1 ARG 33 HD3 -0.04 -0.02 -0.11 -0.04 3.22 3.00 3dicA1 ASN 34 H -0.02 0.42 -0.70 -0.55 8.53 7.68 3dicA1 ASN 34 HA 0.00 0.02 0.34 -0.75 4.76 4.37 3dicA1 ASN 34 HB2 -0.01 0.17 -0.06 -0.04 2.88 2.94 3dicA1 ASN 34 HB3 0.00 -0.12 0.23 -0.04 2.79 2.86 3dicA1 ASN 34 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 3dicA1 ASN 34 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 3dicA1 LEU 35 H -0.01 0.63 -0.08 -0.55 8.37 8.37 3dicA1 LEU 35 HA -0.01 0.15 0.81 -0.75 4.35 4.55 3dicA1 LEU 35 HB2 -0.04 0.02 0.07 -0.04 1.64 1.65 3dicA1 LEU 35 HB3 -0.04 -0.09 0.17 -0.04 1.64 1.64 3dicA1 LEU 35 HG -0.02 0.04 -0.24 -0.04 1.64 1.38 3dicA1 LEU 35 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.73 3dicA1 LEU 35 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.66 3dicA1 THR 36 H 0.05 0.08 -0.24 -0.55 8.28 7.61 3dicA1 THR 36 HA 0.14 0.38 0.85 -0.75 4.39 5.00 3dicA1 THR 36 HB 0.18 -0.06 0.03 -0.04 4.32 4.42 3dicA1 THR 36 HG23 0.20 0.00 -0.34 -0.04 1.22 1.03 3dicA1 LYS 37 H 0.06 0.16 -0.14 -0.55 8.42 7.94 3dicA1 LYS 37 HA 0.10 0.09 0.39 -0.75 4.32 4.15 3dicA1 LYS 37 HB2 0.03 0.04 0.13 -0.04 1.87 2.03 3dicA1 LYS 37 HB3 0.03 -0.05 0.15 -0.04 1.79 1.87 3dicA1 LYS 37 HG2 0.05 0.02 -0.20 -0.04 1.46 1.29 3dicA1 LYS 37 HG3 0.04 -0.00 0.03 -0.04 1.46 1.49 3dicA1 LYS 37 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 3dicA1 LYS 37 HD3 0.01 -0.00 0.01 -0.04 1.68 1.67 3dicA1 LYS 37 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 3dicA1 LYS 37 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3dicA1 ASP 38 H -0.00 0.06 -0.01 -0.55 8.40 7.90 3dicA1 ASP 38 HA -0.05 0.23 0.86 -0.75 4.63 4.91 3dicA1 ASP 38 HB2 -0.08 -0.01 0.01 -0.04 2.71 2.59 3dicA1 ASP 38 HB3 -0.12 0.00 0.03 -0.04 2.70 2.58 3dicA1 ARG 39 H -0.10 0.17 -0.12 -0.55 8.46 7.86 3dicA1 ARG 39 HA -0.63 0.11 0.44 -0.75 4.34 3.51 3dicA1 ARG 39 HB2 -0.15 -0.01 0.06 -0.04 1.90 1.76 3dicA1 ARG 39 HB3 -0.21 0.05 -0.29 -0.04 1.80 1.30 3dicA1 ARG 39 HG2 -0.06 -0.09 -0.21 -0.04 1.67 1.26 3dicA1 ARG 39 HG3 -0.03 0.08 -0.71 -0.04 1.67 0.97 3dicA1 ARG 39 HD2 -0.06 0.01 -0.08 -0.04 3.22 3.05 3dicA1 ARG 39 HD3 -0.05 -0.03 -0.11 -0.04 3.22 2.99 3dicA1 CYS 40 H 0.03 0.12 0.05 -0.55 8.50 8.15 3dicA1 CYS 40 HA 0.17 0.18 0.81 -0.75 4.58 4.99 3dicA1 CYS 40 HB2 0.03 0.00 0.04 -0.04 2.97 3.00 3dicA1 CYS 40 HB3 0.06 0.08 -0.08 -0.04 2.97 2.98 3dicA1 LYS 41 H 0.14 0.58 0.24 -0.55 8.42 8.83 3dicA1 LYS 41 HA 0.05 0.03 0.49 -0.75 4.32 4.13 3dicA1 LYS 41 HB2 0.02 0.07 0.18 -0.04 1.87 2.09 3dicA1 LYS 41 HB3 0.05 -0.04 0.09 -0.04 1.79 1.85 3dicA1 LYS 41 HG2 0.02 0.01 -0.16 -0.04 1.46 1.28 3dicA1 LYS 41 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 3dicA1 LYS 41 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.64 3dicA1 LYS 41 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.51 3dicA1 LYS 41 HE2 -0.01 -0.04 0.07 -0.04 2.99 2.97 3dicA1 LYS 41 HE3 -0.05 -0.03 0.04 -0.04 2.99 2.91 3dicA1 PRO 42 HA 0.07 0.02 0.40 -0.51 4.44 4.42 3dicA1 PRO 42 HB2 0.04 0.00 0.02 -0.04 2.28 2.30 3dicA1 PRO 42 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 3dicA1 PRO 42 HG2 0.03 -0.01 0.17 -0.04 2.03 2.19 3dicA1 PRO 42 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 3dicA1 PRO 42 HD2 0.03 0.06 0.27 -0.04 3.68 4.00 3dicA1 PRO 42 HD3 0.03 0.23 0.28 -0.04 3.65 4.15 3dicA1 VAL 43 H 0.06 0.21 0.01 -0.55 8.24 7.96 3dicA1 VAL 43 HA 0.09 0.34 1.04 -0.75 4.13 4.85 3dicA1 VAL 43 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 3dicA1 VAL 43 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 3dicA1 VAL 43 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 3dicA1 ASN 44 H -0.02 0.55 0.30 -0.55 8.53 8.81 3dicA1 ASN 44 HA -0.11 0.06 0.63 -0.75 4.76 4.58 3dicA1 ASN 44 HB2 -0.16 0.06 -0.30 -0.04 2.88 2.44 3dicA1 ASN 44 HB3 -0.27 -0.07 -0.05 -0.04 2.79 2.36 3dicA1 ASN 44 HD21 -1.33 0.73 0.03 -0.04 7.03 6.42 3dicA1 ASN 44 HD22 -1.26 -0.21 -0.25 -0.04 7.74 5.99 3dicA1 THR 45 H -0.30 0.20 0.15 -0.55 8.28 7.78 3dicA1 THR 45 HA -0.23 0.23 1.12 -0.75 4.39 4.76 3dicA1 THR 45 HB -1.37 -0.01 0.05 -0.04 4.32 2.94 3dicA1 THR 45 HG23 -0.32 0.00 -0.24 -0.04 1.22 0.63 3dicA1 PHE 46 H -0.03 0.58 0.35 -0.55 8.34 8.68 3dicA1 PHE 46 HA -0.17 0.27 0.77 -0.75 4.62 4.73 3dicA1 PHE 46 HB2 -0.04 -0.11 0.06 -0.04 3.15 3.02 3dicA1 PHE 46 HB3 -0.19 -0.02 -0.18 -0.04 3.06 2.63 3dicA1 PHE 46 HD2 -0.04 -0.05 -0.28 -0.04 7.28 6.87 3dicA1 PHE 46 HE2 -0.19 0.04 -0.17 -0.04 7.38 7.02 3dicA1 PHE 46 HZ -0.21 0.01 -0.23 -0.04 7.32 6.85 3dicA1 VAL 47 H -0.01 0.73 0.28 -0.55 8.24 8.68 3dicA1 VAL 47 HA 0.00 0.17 1.00 -0.75 4.13 4.55 3dicA1 VAL 47 HB 0.08 -0.00 0.18 -0.04 2.12 2.33 3dicA1 VAL 47 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.85 3dicA1 VAL 47 HG23 0.12 0.02 -0.12 -0.04 0.95 0.92 3dicA1 HIS 48 H 0.11 0.75 0.16 -0.55 8.41 8.89 3dicA1 HIS 48 HA 0.04 0.36 0.67 -0.75 4.63 4.95 3dicA1 HIS 48 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.31 3dicA1 HIS 48 HB3 -0.01 0.20 0.12 -0.04 3.20 3.47 3dicA1 HIS 48 HD2 -0.04 0.01 -0.52 -0.04 6.97 6.38 3dicA1 HIS 48 HE1 -0.35 -0.06 -0.30 -0.04 7.75 6.99 3dicA1 GLU 49 H 0.07 0.39 -0.22 -0.55 8.60 8.29 3dicA1 GLU 49 HA 0.07 0.15 0.62 -0.75 4.29 4.38 3dicA1 GLU 49 HB2 0.08 0.02 -0.11 -0.04 2.09 2.03 3dicA1 GLU 49 HB3 0.06 -0.10 0.10 -0.04 1.99 2.01 3dicA1 GLU 49 HG2 0.09 -0.00 -0.41 -0.04 2.34 1.97 3dicA1 GLU 49 HG3 0.07 0.00 -0.07 -0.04 2.34 2.29 3dicA1 SER 50 H 0.05 0.11 0.14 -0.55 8.46 8.21 3dicA1 SER 50 HA 0.04 0.15 0.49 -0.75 4.49 4.43 3dicA1 SER 50 HB2 0.03 -0.03 0.15 -0.04 3.95 4.06 3dicA1 SER 50 HB3 0.03 0.15 0.15 -0.04 3.93 4.22 3dicA1 LEU 51 H 0.04 0.19 0.20 -0.55 8.37 8.26 3dicA1 LEU 51 HA 0.08 0.15 0.45 -0.75 4.35 4.27 3dicA1 LEU 51 HB2 0.05 0.07 0.15 -0.04 1.64 1.87 3dicA1 LEU 51 HB3 0.04 -0.03 0.15 -0.04 1.64 1.75 3dicA1 LEU 51 HG 0.03 -0.02 -0.19 -0.04 1.64 1.43 3dicA1 LEU 51 HD13 0.09 0.01 0.04 -0.04 0.93 1.04 3dicA1 LEU 51 HD23 0.04 0.02 -0.01 -0.04 0.89 0.89 3dicA1 ALA 52 H 0.03 0.08 -0.12 -0.55 8.40 7.84 3dicA1 ALA 52 HA 0.01 0.12 0.37 -0.75 4.34 4.08 3dicA1 ALA 52 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3dicA1 ASP 53 H 0.03 0.04 -0.34 -0.55 8.40 7.59 3dicA1 ASP 53 HA 0.02 0.09 0.38 -0.75 4.63 4.37 3dicA1 ASP 53 HB2 0.04 0.02 0.08 -0.04 2.71 2.81 3dicA1 ASP 53 HB3 0.04 0.05 -0.07 -0.04 2.70 2.68 3dicA1 VAL 54 H 0.05 0.40 -0.27 -0.55 8.24 7.87 3dicA1 VAL 54 HA 0.05 0.05 0.49 -0.75 4.13 3.97 3dicA1 VAL 54 HB 0.12 0.05 0.10 -0.04 2.12 2.35 3dicA1 VAL 54 HG13 0.24 0.00 -0.12 -0.04 0.97 1.05 3dicA1 VAL 54 HG23 0.13 0.02 -0.10 -0.04 0.95 0.95 3dicA1 GLN 55 H 0.01 0.67 -0.02 -0.55 8.47 8.57 3dicA1 GLN 55 HA -0.11 0.03 0.43 -0.75 4.36 3.95 3dicA1 GLN 55 HB2 -0.02 0.03 0.09 -0.04 2.15 2.21 3dicA1 GLN 55 HB3 -0.06 0.00 0.01 -0.04 2.02 1.93 3dicA1 GLN 55 HG2 -0.06 -0.02 0.03 -0.04 2.40 2.32 3dicA1 GLN 55 HG3 -0.00 0.10 0.07 -0.04 2.39 2.52 3dicA1 GLN 55 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 3dicA1 GLN 55 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 3dicA1 ALA 56 H -0.03 0.41 -0.43 -0.55 8.40 7.81 3dicA1 ALA 56 HA -0.06 0.05 0.41 -0.75 4.34 3.99 3dicA1 ALA 56 HB3 -0.02 0.03 0.05 -0.04 1.41 1.44 3dicA1 VAL 57 H -0.07 0.43 -0.49 -0.55 8.24 7.57 3dicA1 VAL 57 HA -0.13 -0.04 0.39 -0.75 4.13 3.59 3dicA1 VAL 57 HB -0.07 0.21 0.06 -0.04 2.12 2.28 3dicA1 VAL 57 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.61 3dicA1 VAL 57 HG23 -0.01 0.00 0.09 -0.04 0.95 0.98 3dicA1 CYS 58 H -0.19 0.43 -0.44 -0.55 8.50 7.75 3dicA1 CYS 58 HA -0.66 0.03 0.24 -0.75 4.58 3.43 3dicA1 CYS 58 HB2 -0.22 0.21 0.01 -0.04 2.97 2.93 3dicA1 CYS 58 HB3 -0.39 -0.06 -0.07 -0.04 2.97 2.41 3dicA1 SER 59 H -0.19 0.44 -0.55 -0.55 8.46 7.62 3dicA1 SER 59 HA -0.17 0.21 0.82 -0.75 4.49 4.60 3dicA1 SER 59 HB2 -0.03 -0.05 0.18 -0.04 3.95 4.01 3dicA1 SER 59 HB3 -0.07 -0.03 -0.02 -0.04 3.93 3.77 3dicA1 GLN 60 H -0.16 0.47 -0.28 -0.55 8.47 7.95 3dicA1 GLN 60 HA -0.31 0.13 0.79 -0.75 4.36 4.22 3dicA1 GLN 60 HB2 -0.33 0.16 0.15 -0.04 2.15 2.09 3dicA1 GLN 60 HB3 -1.30 -0.09 0.26 -0.04 2.02 0.85 3dicA1 GLN 60 HG2 -0.56 0.00 -0.03 -0.04 2.40 1.77 3dicA1 GLN 60 HG3 -0.24 0.16 -0.17 -0.04 2.39 2.11 3dicA1 GLN 60 HE21 -0.02 -0.03 -0.10 -0.04 6.97 6.78 3dicA1 GLN 60 HE22 -0.05 0.08 -0.18 -0.04 7.69 7.50 3dicA1 LYS 61 H -0.29 0.32 0.17 -0.55 8.42 8.06 3dicA1 LYS 61 HA 0.14 0.07 0.46 -0.75 4.32 4.25 3dicA1 LYS 61 HB2 0.27 -0.03 0.11 -0.04 1.87 2.18 3dicA1 LYS 61 HB3 0.04 -0.01 0.20 -0.04 1.79 1.98 3dicA1 LYS 61 HG2 0.06 -0.04 -0.06 -0.04 1.46 1.38 3dicA1 LYS 61 HG3 0.02 0.10 -0.29 -0.04 1.46 1.25 3dicA1 LYS 61 HD2 0.11 0.02 0.03 -0.04 1.69 1.81 3dicA1 LYS 61 HD3 0.18 -0.04 -0.00 -0.04 1.68 1.78 3dicA1 LYS 61 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 3dicA1 LYS 61 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 3dicA1 ASN 62 H 0.04 0.14 0.22 -0.55 8.53 8.38 3dicA1 ASN 62 HA -0.72 0.26 0.63 -0.75 4.76 4.18 3dicA1 ASN 62 HB2 -0.08 0.04 0.11 -0.04 2.88 2.90 3dicA1 ASN 62 HB3 -0.08 -0.09 0.17 -0.04 2.79 2.76 3dicA1 ASN 62 HD21 -0.30 0.34 0.08 -0.04 7.03 7.11 3dicA1 ASN 62 HD22 -1.06 0.21 0.07 -0.04 7.74 6.92 3dicA1 VAL 63 H -0.32 0.71 0.24 -0.55 8.24 8.32 3dicA1 VAL 63 HA -0.10 0.11 0.74 -0.75 4.13 4.13 3dicA1 VAL 63 HB -0.07 -0.03 -0.00 -0.04 2.12 1.97 3dicA1 VAL 63 HG13 -0.06 0.02 -0.30 -0.04 0.97 0.59 3dicA1 VAL 63 HG23 -0.11 0.01 -0.37 -0.04 0.95 0.44 3dicA1 ALA 64 H -0.07 0.08 0.07 -0.55 8.40 7.94 3dicA1 ALA 64 HA -0.07 0.13 0.54 -0.75 4.34 4.19 3dicA1 ALA 64 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 3dicA1 CYS 65 H -0.05 0.60 0.17 -0.55 8.50 8.68 3dicA1 CYS 65 HA -0.06 0.15 0.54 -0.75 4.58 4.45 3dicA1 CYS 65 HB2 -0.03 -0.16 -0.02 -0.04 2.97 2.72 3dicA1 CYS 65 HB3 -0.03 -0.05 0.03 -0.04 2.97 2.88 3dicA1 LYS 66 H -0.04 0.17 0.08 -0.55 8.42 8.08 3dicA1 LYS 66 HA -0.02 0.13 0.29 -0.75 4.32 3.96 3dicA1 LYS 66 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.89 3dicA1 LYS 66 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.77 3dicA1 LYS 66 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 3dicA1 LYS 66 HG3 -0.03 -0.02 0.00 -0.04 1.46 1.37 3dicA1 LYS 66 HD2 -0.01 0.08 0.04 -0.04 1.69 1.77 3dicA1 LYS 66 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 3dicA1 LYS 66 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3dicA1 LYS 66 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3dicA1 ASN 67 H -0.03 0.00 -0.24 -0.55 8.53 7.72 3dicA1 ASN 67 HA -0.02 0.17 0.44 -0.75 4.76 4.60 3dicA1 ASN 67 HB2 -0.02 0.06 0.12 -0.04 2.88 3.00 3dicA1 ASN 67 HB3 -0.03 0.02 0.06 -0.04 2.79 2.79 3dicA1 ASN 67 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 3dicA1 ASN 67 HD22 -0.04 0.07 -0.02 -0.04 7.74 7.71 3dicA1 GLY 68 H -0.02 0.57 -0.62 -0.55 8.43 7.80 3dicA1 GLY 68 HA2 -0.02 0.06 0.28 -0.51 4.01 3.82 3dicA1 GLY 68 HA3 -0.01 0.14 0.60 -0.51 4.01 4.23 3dicA1 GLN 69 H -0.02 -0.04 -0.39 -0.55 8.47 7.48 3dicA1 GLN 69 HA -0.01 0.13 0.42 -0.75 4.36 4.15 3dicA1 GLN 69 HB2 -0.01 -0.09 -0.01 -0.04 2.15 2.00 3dicA1 GLN 69 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 3dicA1 GLN 69 HG2 -0.01 0.05 -0.08 -0.04 2.40 2.32 3dicA1 GLN 69 HG3 0.01 0.01 -0.03 -0.04 2.39 2.34 3dicA1 GLN 69 HE21 0.02 0.03 -0.00 -0.04 6.97 6.98 3dicA1 GLN 69 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 3dicA1 THR 70 H -0.00 0.15 0.14 -0.55 8.28 8.01 3dicA1 THR 70 HA -0.06 0.24 0.91 -0.75 4.39 4.73 3dicA1 THR 70 HB -0.04 0.05 0.15 -0.04 4.32 4.43 3dicA1 THR 70 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 3dicA1 ASN 71 H 0.00 -0.01 -0.16 -0.55 8.53 7.82 3dicA1 ASN 71 HA 0.08 0.31 0.89 -0.75 4.76 5.28 3dicA1 ASN 71 HB2 0.19 0.22 0.30 -0.04 2.88 3.54 3dicA1 ASN 71 HB3 0.12 -0.03 0.07 -0.04 2.79 2.91 3dicA1 ASN 71 HD21 0.06 -0.09 -0.08 -0.04 7.03 6.88 3dicA1 ASN 71 HD22 0.04 0.58 0.09 -0.04 7.74 8.41 3dicA1 CYS 72 H -0.16 0.24 -0.29 -0.55 8.50 7.74 3dicA1 CYS 72 HA -0.01 0.27 0.91 -0.75 4.58 4.99 3dicA1 CYS 72 HB2 -0.11 0.19 -0.27 -0.04 2.97 2.74 3dicA1 CYS 72 HB3 -0.10 0.01 -0.29 -0.04 2.97 2.55 3dicA1 TYR 73 H 0.05 0.51 0.27 -0.55 8.29 8.58 3dicA1 TYR 73 HA -0.06 0.36 0.84 -0.75 4.56 4.95 3dicA1 TYR 73 HB2 -0.11 -0.12 -0.15 -0.04 3.06 2.64 3dicA1 TYR 73 HB3 -0.10 0.10 -0.19 -0.04 2.98 2.75 3dicA1 TYR 73 HD2 -0.06 0.00 -0.51 -0.04 7.15 6.54 3dicA1 TYR 73 HE2 0.09 -0.04 -0.15 -0.04 6.85 6.71 3dicA1 GLN 74 H -0.02 0.70 0.24 -0.55 8.47 8.85 3dicA1 GLN 74 HA -0.02 0.27 1.02 -0.75 4.36 4.87 3dicA1 GLN 74 HB2 -0.05 -0.05 -0.06 -0.04 2.15 1.95 3dicA1 GLN 74 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.03 3dicA1 GLN 74 HG2 -0.04 0.17 -0.19 -0.04 2.40 2.29 3dicA1 GLN 74 HG3 -0.00 -0.01 -0.12 -0.04 2.39 2.22 3dicA1 GLN 74 HE21 -0.16 -0.04 -0.07 -0.04 6.97 6.65 3dicA1 GLN 74 HE22 -0.40 0.07 -0.07 -0.04 7.69 7.25 3dicA1 SER 75 H 0.03 0.57 0.33 -0.55 8.46 8.84 3dicA1 SER 75 HA -0.08 -0.02 0.55 -0.75 4.49 4.18 3dicA1 SER 75 HB2 0.05 -0.04 0.13 -0.04 3.95 4.05 3dicA1 SER 75 HB3 0.03 0.01 0.21 -0.04 3.93 4.14 3dicA1 TYR 76 H -0.07 0.08 0.24 -0.55 8.29 7.99 3dicA1 TYR 76 HA 0.08 0.12 0.48 -0.75 4.56 4.48 3dicA1 TYR 76 HB2 0.06 -0.05 0.10 -0.04 3.06 3.13 3dicA1 TYR 76 HB3 0.06 0.00 0.06 -0.04 2.98 3.06 3dicA1 TYR 76 HD2 0.03 0.02 0.04 -0.04 7.15 7.20 3dicA1 TYR 76 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 3dicA1 SER 77 H 0.18 0.00 -0.11 -0.55 8.46 7.98 3dicA1 SER 77 HA 0.13 0.24 0.96 -0.75 4.49 5.07 3dicA1 SER 77 HB2 0.04 -0.00 0.11 -0.04 3.95 4.05 3dicA1 SER 77 HB3 0.10 -0.05 -0.01 -0.04 3.93 3.93 3dicA1 THR 78 H -0.12 0.09 0.07 -0.55 8.28 7.77 3dicA1 THR 78 HA -0.38 0.12 0.23 -0.75 4.39 3.60 3dicA1 THR 78 HB -0.14 -0.03 -0.37 -0.04 4.32 3.75 3dicA1 THR 78 HG23 -0.38 0.01 -0.08 -0.04 1.22 0.72 3dicA1 MET 79 H -0.03 0.78 0.23 -0.55 8.47 8.90 3dicA1 MET 79 HA 0.02 0.14 0.85 -0.75 4.52 4.78 3dicA1 MET 79 HB2 0.07 0.03 -0.01 -0.04 2.15 2.20 3dicA1 MET 79 HB3 0.07 0.02 -0.07 -0.04 2.03 2.02 3dicA1 MET 79 HG2 0.04 0.02 -0.15 -0.04 2.63 2.50 3dicA1 MET 79 HG3 0.04 0.05 -0.40 -0.04 2.56 2.20 3dicA1 MET 79 HE3 0.04 0.00 -0.15 -0.04 2.10 1.95 3dicA1 SER 80 H 0.05 0.18 0.16 -0.55 8.46 8.30 3dicA1 SER 80 HA 0.03 0.13 0.75 -0.75 4.49 4.66 3dicA1 SER 80 HB2 0.00 -0.04 0.23 -0.04 3.95 4.10 3dicA1 SER 80 HB3 0.09 0.11 0.29 -0.04 3.93 4.39 3dicA1 ILE 81 H 0.08 0.76 0.54 -0.55 8.25 9.09 3dicA1 ILE 81 HA 0.15 0.18 1.07 -0.75 4.18 4.82 3dicA1 ILE 81 HB 0.04 0.05 0.04 -0.04 1.89 1.98 3dicA1 ILE 81 HG12 0.07 0.05 -0.08 -0.04 1.49 1.49 3dicA1 ILE 81 HG13 0.06 -0.06 -0.23 -0.04 1.21 0.94 3dicA1 ILE 81 HG23 0.12 0.01 -0.30 -0.04 0.93 0.72 3dicA1 ILE 81 HD13 0.11 -0.01 -0.18 -0.04 0.88 0.76 3dicA1 THR 82 H 0.06 0.69 0.31 -0.55 8.28 8.80 3dicA1 THR 82 HA 0.06 0.22 0.86 -0.75 4.39 4.79 3dicA1 THR 82 HB 0.22 -0.01 0.07 -0.04 4.32 4.57 3dicA1 THR 82 HG23 0.08 -0.01 -0.23 -0.04 1.22 1.03 3dicA1 ASP 83 H 0.06 0.70 0.28 -0.55 8.40 8.89 3dicA1 ASP 83 HA -0.01 0.15 0.94 -0.75 4.63 4.96 3dicA1 ASP 83 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 3dicA1 ASP 83 HB3 0.05 -0.03 0.08 -0.04 2.70 2.76 3dicA1 CYS 84 H 0.01 0.65 0.31 -0.55 8.50 8.92 3dicA1 CYS 84 HA 0.14 0.30 0.98 -0.75 4.58 5.24 3dicA1 CYS 84 HB2 -0.05 0.13 0.18 -0.04 2.97 3.19 3dicA1 CYS 84 HB3 -0.11 -0.05 -0.07 -0.04 2.97 2.71 3dicA1 ARG 85 H 0.21 0.41 0.27 -0.55 8.46 8.80 3dicA1 ARG 85 HA 0.20 0.42 1.09 -0.75 4.34 5.30 3dicA1 ARG 85 HB2 0.08 -0.08 0.04 -0.04 1.90 1.90 3dicA1 ARG 85 HB3 0.07 0.09 0.10 -0.04 1.80 2.02 3dicA1 ARG 85 HG2 0.07 0.06 -0.05 -0.04 1.67 1.70 3dicA1 ARG 85 HG3 0.08 -0.16 -0.64 -0.04 1.67 0.91 3dicA1 ARG 85 HD2 0.05 -0.04 -0.11 -0.04 3.22 3.07 3dicA1 ARG 85 HD3 0.05 -0.02 -0.08 -0.04 3.22 3.13 3dicA1 GLU 86 H 0.05 0.58 0.34 -0.55 8.60 9.02 3dicA1 GLU 86 HA -0.40 0.16 0.66 -0.75 4.29 3.95 3dicA1 GLU 86 HB2 -0.07 -0.03 0.21 -0.04 2.09 2.15 3dicA1 GLU 86 HB3 -0.15 0.12 0.06 -0.04 1.99 1.97 3dicA1 GLU 86 HG2 -0.63 -0.09 0.02 -0.04 2.34 1.60 3dicA1 GLU 86 HG3 -0.18 0.15 0.02 -0.04 2.34 2.29 3dicA1 THR 87 H -0.14 0.34 0.27 -0.55 8.28 8.20 3dicA1 THR 87 HA -0.02 0.16 0.65 -0.75 4.39 4.44 3dicA1 THR 87 HB -0.01 -0.08 0.13 -0.04 4.32 4.31 3dicA1 THR 87 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 3dicA1 GLY 88 H -0.01 0.12 0.15 -0.55 8.43 8.14 3dicA1 GLY 88 HA2 -0.02 0.15 0.41 -0.51 4.01 4.04 3dicA1 GLY 88 HA3 -0.01 0.02 0.34 -0.51 4.01 3.86 3dicA1 SER 89 H -0.02 -0.01 -0.19 -0.55 8.46 7.69 3dicA1 SER 89 HA -0.02 0.19 0.55 -0.75 4.49 4.46 3dicA1 SER 89 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 3dicA1 SER 89 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.86 3dicA1 SER 90 H -0.06 0.30 -0.59 -0.55 8.46 7.57 3dicA1 SER 90 HA -0.07 0.15 0.55 -0.75 4.49 4.37 3dicA1 SER 90 HB2 -0.17 -0.04 0.24 -0.04 3.95 3.95 3dicA1 SER 90 HB3 -0.12 0.14 0.12 -0.04 3.93 4.03 3dicA1 LYS 91 H -0.03 0.58 0.02 -0.55 8.42 8.43 3dicA1 LYS 91 HA 0.02 0.02 0.57 -0.75 4.32 4.17 3dicA1 LYS 91 HB2 -0.01 0.12 -0.36 -0.04 1.87 1.59 3dicA1 LYS 91 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 3dicA1 LYS 91 HG2 0.02 0.15 -0.16 -0.04 1.46 1.44 3dicA1 LYS 91 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 3dicA1 LYS 91 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 3dicA1 LYS 91 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 3dicA1 LYS 91 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 3dicA1 LYS 91 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 3dicA1 TYR 92 H 0.14 0.12 0.03 -0.55 8.29 8.03 3dicA1 TYR 92 HA -0.01 -0.06 0.25 -0.75 4.56 3.99 3dicA1 TYR 92 HB2 -0.00 -0.11 0.06 -0.04 3.06 2.96 3dicA1 TYR 92 HB3 -0.01 0.04 0.05 -0.04 2.98 3.02 3dicA1 TYR 92 HD2 0.01 -0.07 -0.27 -0.04 7.15 6.77 3dicA1 TYR 92 HE2 0.01 0.14 -0.22 -0.04 6.85 6.74 3dicA1 PRO 93 HA -1.24 0.03 0.26 -0.51 4.44 2.98 3dicA1 PRO 93 HB2 -0.45 0.03 0.17 -0.04 2.28 1.98 3dicA1 PRO 93 HB3 -1.07 0.06 0.09 -0.04 2.02 1.06 3dicA1 PRO 93 HG2 -0.21 0.03 -0.05 -0.04 2.03 1.76 3dicA1 PRO 93 HG3 -0.21 0.01 0.06 -0.04 2.03 1.85 3dicA1 PRO 93 HD2 -0.12 0.12 0.35 -0.04 3.68 3.98 3dicA1 PRO 93 HD3 -0.18 0.07 0.10 -0.04 3.65 3.60 3dicA1 ASN 94 H -0.11 0.75 0.14 -0.55 8.53 8.77 3dicA1 ASN 94 HA -0.07 0.17 0.90 -0.75 4.76 5.01 3dicA1 ASN 94 HB2 -0.05 0.14 0.21 -0.04 2.88 3.15 3dicA1 ASN 94 HB3 -0.04 -0.04 0.12 -0.04 2.79 2.79 3dicA1 ASN 94 HD21 -0.06 -0.04 -0.06 -0.04 7.03 6.83 3dicA1 ASN 94 HD22 -0.05 0.10 -0.04 -0.04 7.74 7.70 3dicA1 CYS 95 H -0.01 0.21 -0.29 -0.55 8.50 7.87 3dicA1 CYS 95 HA -0.07 -0.03 0.33 -0.75 4.58 4.05 3dicA1 CYS 95 HB2 0.16 0.03 -0.09 -0.04 2.97 3.03 3dicA1 CYS 95 HB3 -0.03 0.02 -0.09 -0.04 2.97 2.83 3dicA1 ALA 96 H -0.31 0.24 0.14 -0.55 8.40 7.92 3dicA1 ALA 96 HA 0.01 0.12 0.69 -0.75 4.34 4.41 3dicA1 ALA 96 HB3 -0.05 0.02 -0.13 -0.04 1.41 1.21 3dicA1 TYR 97 H 0.16 0.19 0.09 -0.55 8.29 8.18 3dicA1 TYR 97 HA 0.03 0.29 1.06 -0.75 4.56 5.19 3dicA1 TYR 97 HB2 0.04 -0.16 -0.23 -0.04 3.06 2.66 3dicA1 TYR 97 HB3 0.05 0.07 -0.21 -0.04 2.98 2.86 3dicA1 TYR 97 HD2 0.03 -0.07 -0.48 -0.04 7.15 6.59 3dicA1 TYR 97 HE2 0.02 0.15 -0.23 -0.04 6.85 6.75 3dicA1 LYS 98 H 0.14 0.81 0.31 -0.55 8.42 9.12 3dicA1 LYS 98 HA 0.08 0.07 0.74 -0.75 4.32 4.46 3dicA1 LYS 98 HB2 0.05 -0.03 0.08 -0.04 1.87 1.93 3dicA1 LYS 98 HB3 0.08 0.07 0.16 -0.04 1.79 2.06 3dicA1 LYS 98 HG2 0.06 0.00 -0.37 -0.04 1.46 1.12 3dicA1 LYS 98 HG3 0.05 -0.02 0.02 -0.04 1.46 1.47 3dicA1 LYS 98 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3dicA1 LYS 98 HD3 0.04 0.03 -0.04 -0.04 1.68 1.66 3dicA1 LYS 98 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 3dicA1 LYS 98 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.87 3dicA1 THR 99 H 0.09 0.18 0.23 -0.55 8.28 8.23 3dicA1 THR 99 HA 0.13 0.25 0.88 -0.75 4.39 4.90 3dicA1 THR 99 HB 0.09 -0.01 0.24 -0.04 4.32 4.60 3dicA1 THR 99 HG23 0.10 0.01 -0.13 -0.04 1.22 1.16 3dicA1 THR 100 H 0.08 0.70 0.27 -0.55 8.28 8.78 3dicA1 THR 100 HA 0.03 0.19 1.07 -0.75 4.39 4.92 3dicA1 THR 100 HB 0.05 -0.05 0.16 -0.04 4.32 4.43 3dicA1 THR 100 HG23 0.03 0.02 -0.13 -0.04 1.22 1.09 3dicA1 GLN 101 H 0.00 0.17 0.13 -0.55 8.47 8.22 3dicA1 GLN 101 HA -0.00 0.22 0.83 -0.75 4.36 4.66 3dicA1 GLN 101 HB2 -0.08 -0.09 0.12 -0.04 2.15 2.06 3dicA1 GLN 101 HB3 -0.04 -0.00 0.16 -0.04 2.02 2.10 3dicA1 GLN 101 HG2 -0.10 0.01 0.00 -0.04 2.40 2.28 3dicA1 GLN 101 HG3 -0.05 0.03 -0.20 -0.04 2.39 2.13 3dicA1 GLN 101 HE21 -0.09 -0.03 0.11 -0.04 6.97 6.92 3dicA1 GLN 101 HE22 -0.06 -0.01 0.03 -0.04 7.69 7.61 3dicA1 ALA 102 H 0.02 0.67 0.47 -0.55 8.40 9.02 3dicA1 ALA 102 HA 0.01 0.12 0.62 -0.75 4.34 4.34 3dicA1 ALA 102 HB3 0.03 0.01 -0.11 -0.04 1.41 1.30 3dicA1 ASN 103 H 0.01 0.24 0.11 -0.55 8.53 8.34 3dicA1 ASN 103 HA 0.01 0.33 0.83 -0.75 4.76 5.18 3dicA1 ASN 103 HB2 -0.01 -0.02 0.16 -0.04 2.88 2.96 3dicA1 ASN 103 HB3 -0.02 0.00 -0.06 -0.04 2.79 2.67 3dicA1 ASN 103 HD21 -0.02 0.03 -0.10 -0.04 7.03 6.90 3dicA1 ASN 103 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 3dicA1 LYS 104 H 0.01 0.61 0.23 -0.55 8.42 8.73 3dicA1 LYS 104 HA -0.06 0.18 0.77 -0.75 4.32 4.45 3dicA1 LYS 104 HB2 0.08 0.03 -0.13 -0.04 1.87 1.80 3dicA1 LYS 104 HB3 0.08 -0.13 0.10 -0.04 1.79 1.79 3dicA1 LYS 104 HG2 0.03 0.32 -0.42 -0.04 1.46 1.34 3dicA1 LYS 104 HG3 0.04 -0.11 -0.52 -0.04 1.46 0.84 3dicA1 LYS 104 HD2 0.06 -0.11 -0.10 -0.04 1.69 1.50 3dicA1 LYS 104 HD3 0.05 0.03 -0.12 -0.04 1.68 1.59 3dicA1 LYS 104 HE2 0.07 0.01 -0.16 -0.04 2.99 2.86 3dicA1 LYS 104 HE3 0.09 0.00 -0.19 -0.04 2.99 2.85 3dicA1 HIS 105 H 0.10 0.62 0.18 -0.55 8.41 8.77 3dicA1 HIS 105 HA 0.05 0.21 0.64 -0.75 4.63 4.77 3dicA1 HIS 105 HB2 0.02 -0.08 0.07 -0.04 3.26 3.23 3dicA1 HIS 105 HB3 0.02 0.10 0.03 -0.04 3.20 3.31 3dicA1 HIS 105 HD2 0.07 0.36 -0.46 -0.04 6.97 6.89 3dicA1 HIS 105 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.66 3dicA1 ILE 106 H 0.10 0.16 0.28 -0.55 8.25 8.24 3dicA1 ILE 106 HA -0.00 0.22 1.13 -0.75 4.18 4.77 3dicA1 ILE 106 HB -0.03 0.04 0.04 -0.04 1.89 1.90 3dicA1 ILE 106 HG12 0.08 -0.02 0.11 -0.04 1.49 1.61 3dicA1 ILE 106 HG13 0.01 -0.01 -0.13 -0.04 1.21 1.04 3dicA1 ILE 106 HG23 0.25 0.01 -0.12 -0.04 0.93 1.04 3dicA1 ILE 106 HD13 0.17 0.01 -0.06 -0.04 0.88 0.96 3dicA1 ILE 107 H -0.42 0.66 0.35 -0.55 8.25 8.29 3dicA1 ILE 107 HA -0.10 0.45 1.09 -0.75 4.18 4.86 3dicA1 ILE 107 HB -0.20 -0.12 0.08 -0.04 1.89 1.61 3dicA1 ILE 107 HG12 -0.07 0.02 -0.23 -0.04 1.49 1.16 3dicA1 ILE 107 HG13 -0.06 0.07 -0.21 -0.04 1.21 0.97 3dicA1 ILE 107 HG23 -0.10 -0.00 -0.30 -0.04 0.93 0.48 3dicA1 ILE 107 HD13 -0.05 -0.08 -0.57 -0.04 0.88 0.15 3dicA1 ALA 108 H -0.07 0.66 0.28 -0.55 8.40 8.72 3dicA1 ALA 108 HA -0.12 0.12 1.20 -0.75 4.34 4.79 3dicA1 ALA 108 HB3 -0.12 0.01 0.00 -0.04 1.41 1.25 3dicA1 ALA 109 H -0.00 0.48 0.32 -0.55 8.40 8.64 3dicA1 ALA 109 HA 0.01 0.24 0.69 -0.75 4.34 4.52 3dicA1 ALA 109 HB3 0.09 -0.03 0.02 -0.04 1.41 1.45 3dicA1 CYS 110 H -0.02 0.82 0.34 -0.55 8.50 9.10 3dicA1 CYS 110 HA -0.34 0.17 1.09 -0.75 4.58 4.75 3dicA1 CYS 110 HB2 -0.76 0.06 -0.03 -0.04 2.97 2.20 3dicA1 CYS 110 HB3 -1.10 0.00 -0.23 -0.04 2.97 1.60 3dicA1 GLU 111 H -0.36 0.65 0.30 -0.55 8.60 8.65 3dicA1 GLU 111 HA 0.05 0.11 0.52 -0.75 4.29 4.21 3dicA1 GLU 111 HB2 0.04 -0.07 0.15 -0.04 2.09 2.17 3dicA1 GLU 111 HB3 -0.01 0.10 -0.17 -0.04 1.99 1.87 3dicA1 GLU 111 HG2 -0.11 -0.02 -0.13 -0.04 2.34 2.05 3dicA1 GLU 111 HG3 -0.04 -0.00 -0.26 -0.04 2.34 2.00 3dicA1 GLY 112 H 0.15 0.10 0.13 -0.55 8.43 8.27 3dicA1 GLY 112 HA2 0.05 -0.01 0.29 -0.51 4.01 3.83 3dicA1 GLY 112 HA3 0.02 0.16 0.56 -0.51 4.01 4.25 3dicA1 ASN 113 H 0.03 0.21 0.05 -0.55 8.53 8.27 3dicA1 ASN 113 HA 0.05 0.03 0.50 -0.75 4.76 4.58 3dicA1 ASN 113 HB2 0.02 0.03 -0.08 -0.04 2.88 2.81 3dicA1 ASN 113 HB3 0.01 -0.02 0.12 -0.04 2.79 2.86 3dicA1 ASN 113 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.95 3dicA1 ASN 113 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 3dicA1 PRO 114 HA 0.03 0.05 0.29 -0.51 4.44 4.29 3dicA1 PRO 114 HB2 -0.00 0.09 -0.13 -0.04 2.28 2.19 3dicA1 PRO 114 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 3dicA1 PRO 114 HG2 -0.01 0.01 -0.06 -0.04 2.03 1.92 3dicA1 PRO 114 HG3 -0.00 0.02 0.02 -0.04 2.03 2.03 3dicA1 PRO 114 HD2 0.00 0.10 0.24 -0.04 3.68 3.98 3dicA1 PRO 114 HD3 0.00 0.08 0.28 -0.04 3.65 3.97 3dicA1 TYR 115 H 0.11 0.12 0.01 -0.55 8.29 7.98 3dicA1 TYR 115 HA -0.07 0.14 0.21 -0.75 4.56 4.09 3dicA1 TYR 115 HB2 -0.06 0.01 0.08 -0.04 3.06 3.05 3dicA1 TYR 115 HB3 -0.10 -0.03 0.13 -0.04 2.98 2.94 3dicA1 TYR 115 HD2 -0.14 0.05 -0.10 -0.04 7.15 6.91 3dicA1 TYR 115 HE2 -0.20 0.06 -0.04 -0.04 6.85 6.63 3dicA1 VAL 116 H -0.19 0.50 0.20 -0.55 8.24 8.20 3dicA1 VAL 116 HA -0.23 0.23 0.88 -0.75 4.13 4.26 3dicA1 VAL 116 HB -0.15 0.02 0.05 -0.04 2.12 1.99 3dicA1 VAL 116 HG13 -0.06 -0.03 -0.42 -0.04 0.97 0.43 3dicA1 VAL 116 HG23 -0.11 0.04 -0.09 -0.04 0.95 0.75 3dicA1 PRO 117 HA -0.47 0.19 0.50 -0.51 4.44 4.15 3dicA1 PRO 117 HB2 -1.95 -0.01 -0.01 -0.04 2.28 0.27 3dicA1 PRO 117 HB3 -1.14 0.02 -0.00 -0.04 2.02 0.86 3dicA1 PRO 117 HG2 -0.36 0.01 -0.15 -0.04 2.03 1.49 3dicA1 PRO 117 HG3 -0.36 0.08 -0.03 -0.04 2.03 1.68 3dicA1 PRO 117 HD2 -0.28 0.06 0.15 -0.04 3.68 3.56 3dicA1 PRO 117 HD3 -0.25 0.18 0.25 -0.04 3.65 3.79 3dicA1 VAL 118 H -0.30 0.70 0.45 -0.55 8.24 8.54 3dicA1 VAL 118 HA -0.14 0.23 0.86 -0.75 4.13 4.32 3dicA1 VAL 118 HB -0.36 -0.06 0.06 -0.04 2.12 1.72 3dicA1 VAL 118 HG13 -0.15 0.00 -0.25 -0.04 0.97 0.53 3dicA1 VAL 118 HG23 -0.20 0.00 -0.18 -0.04 0.95 0.52 3dicA1 HIS 119 H -0.04 0.30 0.30 -0.55 8.41 8.42 3dicA1 HIS 119 HA 0.28 0.21 0.71 -0.75 4.63 5.07 3dicA1 HIS 119 HB2 0.03 -0.14 0.01 -0.04 3.26 3.12 3dicA1 HIS 119 HB3 0.08 0.07 -0.04 -0.04 3.20 3.26 3dicA1 HIS 119 HD2 0.02 -0.07 -0.15 -0.04 6.97 6.72 3dicA1 HIS 119 HE1 0.05 -0.01 0.02 -0.04 7.75 7.76 3dicA1 PHE 120 H 0.27 0.25 0.12 -0.55 8.34 8.42 3dicA1 PHE 120 HA 0.07 0.13 0.89 -0.75 4.62 4.96 3dicA1 PHE 120 HB2 -1.12 0.04 0.07 -0.04 3.15 2.10 3dicA1 PHE 120 HB3 -0.51 0.01 0.18 -0.04 3.06 2.70 3dicA1 PHE 120 HD2 -0.12 0.01 -0.17 -0.04 7.28 6.95 3dicA1 PHE 120 HE2 -0.02 -0.05 -0.19 -0.04 7.38 7.08 3dicA1 PHE 120 HZ -0.01 -0.03 -0.18 -0.04 7.32 7.06 3dicA1 ASP 121 H -0.30 0.58 0.33 -0.55 8.40 8.47 3dicA1 ASP 121 HA -0.03 0.09 0.60 -0.75 4.63 4.54 3dicA1 ASP 121 HB2 -0.09 -0.06 -0.07 -0.04 2.71 2.46 3dicA1 ASP 121 HB3 -0.15 0.06 -0.02 -0.04 2.70 2.56 3dicA1 ALA 122 H -0.54 0.39 0.26 -0.55 8.40 7.96 3dicA1 ALA 122 HA 0.08 0.08 0.35 -0.75 4.34 4.10 3dicA1 ALA 122 HB3 -0.02 0.06 -0.05 -0.04 1.41 1.36 3dicA1 SER 123 H 0.09 0.27 0.18 -0.55 8.46 8.45 3dicA1 SER 123 HA 0.03 0.26 0.96 -0.75 4.49 4.98 3dicA1 SER 123 HB2 0.16 0.11 -0.01 -0.04 3.95 4.17 3dicA1 SER 123 HB3 0.34 -0.05 -0.13 -0.04 3.93 4.06 3dicA1 VAL 124 H 0.11 0.72 0.12 -0.55 8.24 8.64 3dicA1 VAL 124 HA 0.06 0.23 0.60 -0.75 4.13 4.28 3dicA1 VAL 124 HB 0.07 0.00 -0.02 -0.04 2.12 2.13 3dicA1 VAL 124 HG13 0.04 0.01 0.02 -0.04 0.97 1.00 3dicA1 VAL 124 HG23 0.01 0.01 -0.31 -0.04 0.95 0.61