============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 3 1.000 -4.975 -27.415 26.589 -99.200 -91.000 HIS 6 0.900 -1.749 -17.798 22.942 -99.200 -91.000 PHE 9 1.000 -3.436 -12.826 37.837 -99.200 -91.000 PHE 13 1.000 2.072 -5.107 29.424 -99.200 -91.000 TYR 35 0.840 6.915 -18.439 38.171 -99.200 -91.000 HIS 36 0.900 5.383 -17.331 33.602 -99.200 -91.000 HIS 54 0.900 -10.031 -12.428 26.102 -99.200 -91.000 PHE 60 1.000 -13.564 -23.050 31.572 -99.200 -91.000 PHE 81 1.000 -7.214 -12.547 42.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dhgC1 SER 2 HA 0.05 0.06 0.15 -0.75 4.49 4.00 3dhgC1 SER 2 HB2 0.03 -0.27 0.20 -0.04 3.95 3.87 3dhgC1 SER 2 HB3 0.02 0.07 0.08 -0.04 3.93 4.05 3dhgC1 ALA 3 H 0.02 0.18 0.10 -0.55 8.40 8.15 3dhgC1 ALA 3 HA 0.05 0.15 0.73 -0.75 4.34 4.51 3dhgC1 ALA 3 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 3dhgC1 PHE 4 H 0.13 0.55 0.13 -0.55 8.34 8.59 3dhgC1 PHE 4 HA -0.03 0.17 0.74 -0.75 4.62 4.74 3dhgC1 PHE 4 HB2 -0.03 0.01 -0.45 -0.04 3.15 2.64 3dhgC1 PHE 4 HB3 -0.04 -0.10 -0.29 -0.04 3.06 2.59 3dhgC1 PHE 4 HD2 -0.04 -0.04 -0.33 -0.04 7.28 6.83 3dhgC1 PHE 4 HE2 -0.03 0.05 -0.24 -0.04 7.38 7.11 3dhgC1 PHE 4 HZ -0.03 0.02 -0.82 -0.04 7.32 6.45 3dhgC1 PRO 5 HA -0.04 0.14 0.78 -0.51 4.44 4.81 3dhgC1 PRO 5 HB2 -0.19 0.01 -0.02 -0.04 2.28 2.03 3dhgC1 PRO 5 HB3 -0.12 0.04 0.05 -0.04 2.02 1.95 3dhgC1 PRO 5 HG2 -0.17 0.04 0.06 -0.04 2.03 1.92 3dhgC1 PRO 5 HG3 -0.10 0.06 0.01 -0.04 2.03 1.96 3dhgC1 PRO 5 HD2 -0.41 0.04 0.23 -0.04 3.68 3.50 3dhgC1 PRO 5 HD3 -0.15 0.24 0.01 -0.04 3.65 3.71 3dhgC1 VAL 6 H -0.04 0.76 0.46 -0.55 8.24 8.87 3dhgC1 VAL 6 HA -0.05 0.12 0.73 -0.75 4.13 4.17 3dhgC1 VAL 6 HB 0.08 0.09 0.02 -0.04 2.12 2.27 3dhgC1 VAL 6 HG13 0.30 -0.01 -0.24 -0.04 0.97 0.98 3dhgC1 VAL 6 HG23 0.05 -0.00 -0.12 -0.04 0.95 0.84 3dhgC1 HIS 7 H 0.04 0.58 0.14 -0.55 8.41 8.63 3dhgC1 HIS 7 HA -0.01 0.29 0.90 -0.75 4.63 5.05 3dhgC1 HIS 7 HB2 -0.03 0.02 0.00 -0.04 3.26 3.21 3dhgC1 HIS 7 HB3 -0.05 -0.03 -0.08 -0.04 3.20 2.99 3dhgC1 HIS 7 HD2 -0.04 -0.04 -0.25 -0.04 6.97 6.59 3dhgC1 HIS 7 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.64 3dhgC1 ALA 8 H 0.07 0.65 0.28 -0.55 8.40 8.84 3dhgC1 ALA 8 HA 0.06 0.34 0.98 -0.75 4.34 4.97 3dhgC1 ALA 8 HB3 0.08 -0.00 -0.14 -0.04 1.41 1.31 3dhgC1 ALA 9 H 0.06 0.66 0.39 -0.55 8.40 8.96 3dhgC1 ALA 9 HA 0.05 0.27 0.95 -0.75 4.34 4.85 3dhgC1 ALA 9 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 3dhgC1 PHE 10 H 0.20 0.25 0.11 -0.55 8.34 8.35 3dhgC1 PHE 10 HA 0.02 0.11 0.80 -0.75 4.62 4.80 3dhgC1 PHE 10 HB2 0.03 0.00 -0.04 -0.04 3.15 3.10 3dhgC1 PHE 10 HB3 0.04 -0.02 0.00 -0.04 3.06 3.04 3dhgC1 PHE 10 HD2 0.05 0.06 -0.21 -0.04 7.28 7.13 3dhgC1 PHE 10 HE2 0.08 0.02 -0.06 -0.04 7.38 7.38 3dhgC1 PHE 10 HZ 0.07 -0.02 -0.06 -0.04 7.32 7.26 3dhgC1 GLU 11 H -0.51 0.72 0.37 -0.55 8.60 8.63 3dhgC1 GLU 11 HA 0.01 -0.02 0.41 -0.75 4.29 3.92 3dhgC1 GLU 11 HB2 -0.19 0.06 0.32 -0.04 2.09 2.24 3dhgC1 GLU 11 HB3 -0.06 -0.02 0.17 -0.04 1.99 2.03 3dhgC1 GLU 11 HG2 0.05 0.05 -0.03 -0.04 2.34 2.37 3dhgC1 GLU 11 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 3dhgC1 LYS 12 H 0.09 0.12 0.20 -0.55 8.42 8.27 3dhgC1 LYS 12 HA 0.10 -0.00 0.37 -0.75 4.32 4.03 3dhgC1 LYS 12 HB2 0.19 0.26 0.19 -0.04 1.87 2.47 3dhgC1 LYS 12 HB3 0.12 -0.02 0.20 -0.04 1.79 2.04 3dhgC1 LYS 12 HG2 0.07 -0.00 0.02 -0.04 1.46 1.51 3dhgC1 LYS 12 HG3 0.10 -0.09 -0.29 -0.04 1.46 1.14 3dhgC1 LYS 12 HD2 0.08 0.03 -0.04 -0.04 1.69 1.72 3dhgC1 LYS 12 HD3 0.06 -0.00 0.02 -0.04 1.68 1.72 3dhgC1 LYS 12 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 3dhgC1 LYS 12 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 3dhgC1 ASP 13 H 0.18 0.44 -0.18 -0.55 8.40 8.29 3dhgC1 ASP 13 HA 0.18 0.15 0.53 -0.75 4.63 4.74 3dhgC1 ASP 13 HB2 0.21 0.02 -0.04 -0.04 2.71 2.86 3dhgC1 ASP 13 HB3 0.10 0.06 0.06 -0.04 2.70 2.88 3dhgC1 PHE 14 H 0.23 0.10 0.17 -0.55 8.34 8.29 3dhgC1 PHE 14 HA 0.04 0.21 0.69 -0.75 4.62 4.81 3dhgC1 PHE 14 HB2 0.03 -0.01 0.13 -0.04 3.15 3.26 3dhgC1 PHE 14 HB3 0.03 0.03 0.06 -0.04 3.06 3.14 3dhgC1 PHE 14 HD2 0.02 -0.01 0.02 -0.04 7.28 7.27 3dhgC1 PHE 14 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 3dhgC1 PHE 14 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 3dhgC1 LEU 15 H -0.37 0.06 -0.01 -0.55 8.37 7.50 3dhgC1 LEU 15 HA -0.25 0.19 0.85 -0.75 4.35 4.39 3dhgC1 LEU 15 HB2 -0.39 0.02 0.12 -0.04 1.64 1.35 3dhgC1 LEU 15 HB3 -1.57 -0.04 -0.22 -0.04 1.64 -0.23 3dhgC1 LEU 15 HG -0.26 0.08 -0.55 -0.04 1.64 0.87 3dhgC1 LEU 15 HD13 -0.23 0.00 -0.03 -0.04 0.93 0.63 3dhgC1 LEU 15 HD23 -0.46 -0.02 -0.05 -0.04 0.89 0.31 3dhgC1 VAL 16 H -0.14 0.16 0.15 -0.55 8.24 7.86 3dhgC1 VAL 16 HA -0.04 0.25 0.72 -0.75 4.13 4.30 3dhgC1 VAL 16 HB -0.09 -0.01 0.00 -0.04 2.12 1.98 3dhgC1 VAL 16 HG13 -0.03 -0.01 -0.29 -0.04 0.97 0.60 3dhgC1 VAL 16 HG23 -0.11 0.00 -0.11 -0.04 0.95 0.69 3dhgC1 GLN 17 H 0.01 0.52 0.24 -0.55 8.47 8.69 3dhgC1 GLN 17 HA -0.01 0.16 0.95 -0.75 4.36 4.71 3dhgC1 GLN 17 HB2 -0.01 0.00 -0.02 -0.04 2.15 2.09 3dhgC1 GLN 17 HB3 -0.06 0.09 0.03 -0.04 2.02 2.05 3dhgC1 GLN 17 HG2 -0.07 0.02 -0.09 -0.04 2.40 2.22 3dhgC1 GLN 17 HG3 -0.07 -0.07 -0.40 -0.04 2.39 1.80 3dhgC1 GLN 17 HE21 0.03 0.14 0.05 -0.04 6.97 7.14 3dhgC1 GLN 17 HE22 -0.02 -0.05 0.01 -0.04 7.69 7.58 3dhgC1 LEU 18 H 0.02 0.13 0.15 -0.55 8.37 8.13 3dhgC1 LEU 18 HA -0.08 0.19 0.79 -0.75 4.35 4.49 3dhgC1 LEU 18 HB2 0.03 -0.01 0.11 -0.04 1.64 1.74 3dhgC1 LEU 18 HB3 -0.03 -0.02 0.17 -0.04 1.64 1.72 3dhgC1 LEU 18 HG -0.08 -0.03 -0.27 -0.04 1.64 1.21 3dhgC1 LEU 18 HD13 -0.20 0.04 -0.03 -0.04 0.93 0.70 3dhgC1 LEU 18 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 3dhgC1 VAL 19 H -0.08 0.76 0.40 -0.55 8.24 8.77 3dhgC1 VAL 19 HA -0.04 0.16 0.60 -0.75 4.13 4.09 3dhgC1 VAL 19 HB 0.04 -0.07 -0.01 -0.04 2.12 2.04 3dhgC1 VAL 19 HG13 0.11 -0.00 -0.28 -0.04 0.97 0.76 3dhgC1 VAL 19 HG23 0.06 0.02 -0.19 -0.04 0.95 0.79 3dhgC1 VAL 20 H 0.01 0.21 0.06 -0.55 8.24 7.97 3dhgC1 VAL 20 HA 0.01 0.12 0.94 -0.75 4.13 4.45 3dhgC1 VAL 20 HB 0.00 0.00 0.12 -0.04 2.12 2.21 3dhgC1 VAL 20 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 3dhgC1 VAL 20 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 3dhgC1 VAL 21 H 0.10 0.76 0.31 -0.55 8.24 8.87 3dhgC1 VAL 21 HA 0.02 0.18 0.89 -0.75 4.13 4.47 3dhgC1 VAL 21 HB -0.03 -0.13 0.14 -0.04 2.12 2.05 3dhgC1 VAL 21 HG13 0.02 0.00 -0.18 -0.04 0.97 0.78 3dhgC1 VAL 21 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.82 3dhgC1 ASP 22 H -0.02 0.08 0.15 -0.55 8.40 8.05 3dhgC1 ASP 22 HA 0.03 0.43 0.96 -0.75 4.63 5.29 3dhgC1 ASP 22 HB2 -0.01 0.07 0.03 -0.04 2.71 2.76 3dhgC1 ASP 22 HB3 -0.03 -0.14 0.07 -0.04 2.70 2.56 3dhgC1 LEU 23 H 0.04 0.83 0.25 -0.55 8.37 8.94 3dhgC1 LEU 23 HA -0.19 0.05 0.32 -0.75 4.35 3.78 3dhgC1 LEU 23 HB2 0.14 0.14 0.07 -0.04 1.64 1.95 3dhgC1 LEU 23 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 3dhgC1 LEU 23 HG -0.01 -0.09 -0.08 -0.04 1.64 1.42 3dhgC1 LEU 23 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 3dhgC1 LEU 23 HD23 0.05 0.02 0.00 -0.04 0.89 0.92 3dhgC1 ASN 24 H -0.05 0.09 -0.34 -0.55 8.53 7.68 3dhgC1 ASN 24 HA -0.08 0.13 0.93 -0.75 4.76 4.99 3dhgC1 ASN 24 HB2 -0.03 0.02 0.02 -0.04 2.88 2.85 3dhgC1 ASN 24 HB3 -0.04 0.01 0.14 -0.04 2.79 2.86 3dhgC1 ASN 24 HD21 -0.01 0.06 -0.03 -0.04 7.03 7.01 3dhgC1 ASN 24 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 3dhgC1 ASP 25 H -0.10 0.44 -0.20 -0.55 8.40 7.99 3dhgC1 ASP 25 HA -0.05 0.04 0.59 -0.75 4.63 4.45 3dhgC1 ASP 25 HB2 -0.10 0.09 0.11 -0.04 2.71 2.77 3dhgC1 ASP 25 HB3 -0.06 0.08 -0.05 -0.04 2.70 2.63 3dhgC1 SER 26 H -0.05 0.08 0.22 -0.55 8.46 8.16 3dhgC1 SER 26 HA -0.07 0.34 0.53 -0.75 4.49 4.53 3dhgC1 SER 26 HB2 -0.03 0.10 0.18 -0.04 3.95 4.16 3dhgC1 SER 26 HB3 -0.04 0.09 0.13 -0.04 3.93 4.08 3dhgC1 MET 27 H -0.06 0.55 0.13 -0.55 8.47 8.55 3dhgC1 MET 27 HA -0.05 0.02 0.43 -0.75 4.52 4.16 3dhgC1 MET 27 HB2 0.01 0.07 0.11 -0.04 2.15 2.30 3dhgC1 MET 27 HB3 0.03 -0.08 0.02 -0.04 2.03 1.96 3dhgC1 MET 27 HG2 -0.08 0.19 -0.03 -0.04 2.63 2.66 3dhgC1 MET 27 HG3 0.08 0.06 -0.11 -0.04 2.56 2.54 3dhgC1 MET 27 HE3 -0.68 -0.00 -0.28 -0.04 2.10 1.10 3dhgC1 ASP 28 H -0.02 0.41 -0.01 -0.55 8.40 8.24 3dhgC1 ASP 28 HA -0.01 0.12 0.46 -0.75 4.63 4.45 3dhgC1 ASP 28 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 3dhgC1 ASP 28 HB3 -0.00 0.02 -0.03 -0.04 2.70 2.65 3dhgC1 GLN 29 H -0.02 0.09 -0.30 -0.55 8.47 7.70 3dhgC1 GLN 29 HA -0.01 0.09 0.47 -0.75 4.36 4.16 3dhgC1 GLN 29 HB2 -0.03 0.01 0.15 -0.04 2.15 2.24 3dhgC1 GLN 29 HB3 -0.02 0.02 0.02 -0.04 2.02 2.00 3dhgC1 GLN 29 HG2 -0.02 0.06 0.03 -0.04 2.40 2.44 3dhgC1 GLN 29 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.30 3dhgC1 GLN 29 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 3dhgC1 GLN 29 HE22 -0.02 0.03 0.02 -0.04 7.69 7.68 3dhgC1 VAL 30 H -0.03 0.55 -0.16 -0.55 8.24 8.05 3dhgC1 VAL 30 HA -0.01 0.01 0.45 -0.75 4.13 3.83 3dhgC1 VAL 30 HB -0.02 0.10 0.11 -0.04 2.12 2.26 3dhgC1 VAL 30 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.70 3dhgC1 VAL 30 HG23 -0.09 0.03 -0.11 -0.04 0.95 0.74 3dhgC1 ALA 31 H 0.01 0.67 -0.16 -0.55 8.40 8.36 3dhgC1 ALA 31 HA 0.06 -0.00 0.24 -0.75 4.34 3.89 3dhgC1 ALA 31 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.36 3dhgC1 GLU 32 H 0.03 0.33 -0.40 -0.55 8.60 8.01 3dhgC1 GLU 32 HA 0.06 0.02 0.43 -0.75 4.29 4.04 3dhgC1 GLU 32 HB2 0.02 0.13 0.17 -0.04 2.09 2.37 3dhgC1 GLU 32 HB3 0.01 0.05 0.07 -0.04 1.99 2.09 3dhgC1 GLU 32 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3dhgC1 GLU 32 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 3dhgC1 LYS 33 H 0.02 0.50 -0.06 -0.55 8.42 8.33 3dhgC1 LYS 33 HA 0.00 0.04 0.50 -0.75 4.32 4.11 3dhgC1 LYS 33 HB2 0.03 0.07 0.13 -0.04 1.87 2.06 3dhgC1 LYS 33 HB3 0.04 0.00 -0.01 -0.04 1.79 1.79 3dhgC1 LYS 33 HG2 -0.04 -0.01 0.05 -0.04 1.46 1.42 3dhgC1 LYS 33 HG3 -0.01 0.09 0.09 -0.04 1.46 1.58 3dhgC1 LYS 33 HD2 -0.01 -0.08 -0.00 -0.04 1.69 1.55 3dhgC1 LYS 33 HD3 0.00 0.14 0.07 -0.04 1.68 1.85 3dhgC1 LYS 33 HE2 -0.03 0.04 0.01 -0.04 2.99 2.96 3dhgC1 LYS 33 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3dhgC1 VAL 34 H 0.09 0.49 -0.24 -0.55 8.24 8.04 3dhgC1 VAL 34 HA 0.18 0.07 0.48 -0.75 4.13 4.10 3dhgC1 VAL 34 HB 0.19 0.06 0.04 -0.04 2.12 2.36 3dhgC1 VAL 34 HG13 0.23 -0.02 -0.24 -0.04 0.97 0.91 3dhgC1 VAL 34 HG23 0.10 0.03 -0.12 -0.04 0.95 0.92 3dhgC1 ALA 35 H 0.12 0.66 -0.05 -0.55 8.40 8.58 3dhgC1 ALA 35 HA -0.50 -0.06 0.30 -0.75 4.34 3.33 3dhgC1 ALA 35 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 3dhgC1 TYR 36 H 0.08 0.35 -0.51 -0.55 8.29 7.65 3dhgC1 TYR 36 HA -0.14 0.03 0.40 -0.75 4.56 4.09 3dhgC1 TYR 36 HB2 -0.13 -0.01 0.10 -0.04 3.06 2.98 3dhgC1 TYR 36 HB3 -0.26 0.20 0.09 -0.04 2.98 2.97 3dhgC1 TYR 36 HD2 -0.74 0.01 -0.10 -0.04 7.15 6.28 3dhgC1 TYR 36 HE2 -0.13 -0.03 -0.02 -0.04 6.85 6.63 3dhgC1 HIS 37 H 0.02 0.48 -0.29 -0.55 8.41 8.08 3dhgC1 HIS 37 HA -0.12 0.13 0.66 -0.75 4.63 4.56 3dhgC1 HIS 37 HB2 0.02 0.08 0.12 -0.04 3.26 3.44 3dhgC1 HIS 37 HB3 0.01 -0.06 0.16 -0.04 3.20 3.26 3dhgC1 HIS 37 HD2 0.11 0.10 0.08 -0.04 6.97 7.22 3dhgC1 HIS 37 HE1 0.21 -0.04 -0.01 -0.04 7.75 7.87 3dhgC1 CYS 38 H -0.21 0.40 -0.44 -0.55 8.50 7.69 3dhgC1 CYS 38 HA -0.09 0.14 0.92 -0.75 4.58 4.79 3dhgC1 CYS 38 HB2 -0.82 -0.00 0.01 -0.04 2.97 2.11 3dhgC1 CYS 38 HB3 -0.28 -0.06 -0.10 -0.04 2.97 2.49 3dhgC1 VAL 39 H -0.37 0.60 0.26 -0.55 8.24 8.18 3dhgC1 VAL 39 HA -0.13 0.13 0.52 -0.75 4.13 3.90 3dhgC1 VAL 39 HB -0.13 0.09 0.12 -0.04 2.12 2.16 3dhgC1 VAL 39 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 3dhgC1 VAL 39 HG23 -0.21 -0.01 0.03 -0.04 0.95 0.72 3dhgC1 ASN 40 H -0.03 0.63 0.32 -0.55 8.53 8.89 3dhgC1 ASN 40 HA -0.03 -0.01 0.29 -0.75 4.76 4.26 3dhgC1 ASN 40 HB2 -0.07 0.24 0.06 -0.04 2.88 3.07 3dhgC1 ASN 40 HB3 -0.05 -0.02 0.23 -0.04 2.79 2.91 3dhgC1 ASN 40 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 3dhgC1 ASN 40 HD22 -0.03 0.06 -0.12 -0.04 7.74 7.61 3dhgC1 ARG 41 H -0.06 0.23 -0.27 -0.55 8.46 7.80 3dhgC1 ARG 41 HA -0.04 0.16 0.82 -0.75 4.34 4.53 3dhgC1 ARG 41 HB2 -0.07 0.01 -0.13 -0.04 1.90 1.66 3dhgC1 ARG 41 HB3 -0.02 -0.03 -0.05 -0.04 1.80 1.66 3dhgC1 ARG 41 HG2 -0.07 -0.06 -0.04 -0.04 1.67 1.46 3dhgC1 ARG 41 HG3 -0.14 0.07 -0.39 -0.04 1.67 1.17 3dhgC1 ARG 41 HD2 -0.14 -0.04 -0.57 -0.04 3.22 2.43 3dhgC1 ARG 41 HD3 -0.04 -0.04 -0.09 -0.04 3.22 3.00 3dhgC1 ARG 42 H -0.01 0.49 0.31 -0.55 8.46 8.69 3dhgC1 ARG 42 HA 0.03 0.10 0.26 -0.75 4.34 3.97 3dhgC1 ARG 42 HB2 0.07 -0.03 0.24 -0.04 1.90 2.14 3dhgC1 ARG 42 HB3 0.06 0.15 -0.17 -0.04 1.80 1.80 3dhgC1 ARG 42 HG2 0.13 0.02 0.03 -0.04 1.67 1.80 3dhgC1 ARG 42 HG3 0.23 -0.06 0.09 -0.04 1.67 1.89 3dhgC1 ARG 42 HD2 0.44 -0.04 0.02 -0.04 3.22 3.60 3dhgC1 ARG 42 HD3 0.17 0.06 -0.07 -0.04 3.22 3.33 3dhgC1 VAL 43 H -0.01 0.23 0.26 -0.55 8.24 8.18 3dhgC1 VAL 43 HA 0.08 0.21 0.83 -0.75 4.13 4.50 3dhgC1 VAL 43 HB 0.01 -0.11 -0.11 -0.04 2.12 1.86 3dhgC1 VAL 43 HG13 0.28 0.09 -0.05 -0.04 0.97 1.25 3dhgC1 VAL 43 HG23 0.16 0.03 -0.33 -0.04 0.95 0.76 3dhgC1 ALA 44 H 0.06 0.16 0.08 -0.55 8.40 8.14 3dhgC1 ALA 44 HA 0.02 0.06 0.53 -0.75 4.34 4.20 3dhgC1 ALA 44 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3dhgC1 PRO 45 HA 0.09 0.04 0.40 -0.51 4.44 4.46 3dhgC1 PRO 45 HB2 0.03 0.02 -0.05 -0.04 2.28 2.23 3dhgC1 PRO 45 HB3 0.03 0.03 0.07 -0.04 2.02 2.12 3dhgC1 PRO 45 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 3dhgC1 PRO 45 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 3dhgC1 PRO 45 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 3dhgC1 PRO 45 HD3 0.01 0.12 0.26 -0.04 3.65 4.00 3dhgC1 ARG 46 H 0.09 0.20 0.16 -0.55 8.46 8.35 3dhgC1 ARG 46 HA -0.12 0.13 0.75 -0.75 4.34 4.36 3dhgC1 ARG 46 HB2 -0.63 -0.02 -0.01 -0.04 1.90 1.19 3dhgC1 ARG 46 HB3 -0.84 0.07 -0.18 -0.04 1.80 0.81 3dhgC1 ARG 46 HG2 -0.22 -0.01 0.08 -0.04 1.67 1.48 3dhgC1 ARG 46 HG3 -0.20 0.08 -0.14 -0.04 1.67 1.37 3dhgC1 ARG 46 HD2 -0.65 0.00 -0.05 -0.04 3.22 2.49 3dhgC1 ARG 46 HD3 -0.24 -0.02 -0.02 -0.04 3.22 2.91 3dhgC1 GLU 47 H -0.07 0.12 0.11 -0.55 8.60 8.20 3dhgC1 GLU 47 HA 0.05 0.15 0.82 -0.75 4.29 4.56 3dhgC1 GLU 47 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.13 3dhgC1 GLU 47 HB3 0.02 -0.02 0.06 -0.04 1.99 2.00 3dhgC1 GLU 47 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.25 3dhgC1 GLU 47 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 3dhgC1 GLY 48 H 0.10 0.15 0.16 -0.55 8.43 8.30 3dhgC1 GLY 48 HA2 0.09 -0.02 0.34 -0.51 4.01 3.92 3dhgC1 GLY 48 HA3 0.15 0.19 0.74 -0.51 4.01 4.58 3dhgC1 VAL 49 H 0.15 0.09 0.17 -0.55 8.24 8.11 3dhgC1 VAL 49 HA 0.08 0.19 0.83 -0.75 4.13 4.48 3dhgC1 VAL 49 HB 0.03 0.04 0.10 -0.04 2.12 2.25 3dhgC1 VAL 49 HG13 0.05 0.00 -0.01 -0.04 0.97 0.97 3dhgC1 VAL 49 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85 3dhgC1 MET 50 H -0.05 0.13 0.18 -0.55 8.47 8.19 3dhgC1 MET 50 HA -0.48 0.23 0.80 -0.75 4.52 4.32 3dhgC1 MET 50 HB2 -0.11 -0.06 0.09 -0.04 2.15 2.02 3dhgC1 MET 50 HB3 -0.27 0.03 -0.03 -0.04 2.03 1.72 3dhgC1 MET 50 HG2 -1.18 0.03 -0.16 -0.04 2.63 1.28 3dhgC1 MET 50 HG3 -0.21 0.01 -0.09 -0.04 2.56 2.24 3dhgC1 MET 50 HE3 0.06 -0.02 -0.14 -0.04 2.10 1.97 3dhgC1 ARG 51 H -0.22 0.86 0.38 -0.55 8.46 8.94 3dhgC1 ARG 51 HA -0.04 0.14 0.91 -0.75 4.34 4.60 3dhgC1 ARG 51 HB2 -0.06 0.04 -0.10 -0.04 1.90 1.74 3dhgC1 ARG 51 HB3 -0.03 0.03 -0.00 -0.04 1.80 1.75 3dhgC1 ARG 51 HG2 -0.04 -0.01 -0.45 -0.04 1.67 1.13 3dhgC1 ARG 51 HG3 -0.02 0.00 -0.16 -0.04 1.67 1.45 3dhgC1 ARG 51 HD2 -0.01 0.16 -0.16 -0.04 3.22 3.16 3dhgC1 ARG 51 HD3 0.00 -0.07 -0.13 -0.04 3.22 2.98 3dhgC1 VAL 52 H 0.04 0.24 0.17 -0.55 8.24 8.14 3dhgC1 VAL 52 HA 0.02 0.39 1.07 -0.75 4.13 4.86 3dhgC1 VAL 52 HB 0.16 -0.06 0.07 -0.04 2.12 2.25 3dhgC1 VAL 52 HG13 0.20 0.01 -0.13 -0.04 0.97 1.01 3dhgC1 VAL 52 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 3dhgC1 ARG 53 H 0.03 0.58 0.33 -0.55 8.46 8.85 3dhgC1 ARG 53 HA -0.41 0.04 0.70 -0.75 4.34 3.91 3dhgC1 ARG 53 HB2 -0.21 0.18 0.07 -0.04 1.90 1.90 3dhgC1 ARG 53 HB3 -0.14 -0.05 -0.18 -0.04 1.80 1.39 3dhgC1 ARG 53 HG2 -0.04 -0.08 -0.10 -0.04 1.67 1.40 3dhgC1 ARG 53 HG3 -0.04 0.08 -0.36 -0.04 1.67 1.30 3dhgC1 ARG 53 HD2 -0.09 0.44 -0.17 -0.04 3.22 3.36 3dhgC1 ARG 53 HD3 -0.07 -0.06 -0.23 -0.04 3.22 2.82 3dhgC1 LYS 54 H -0.37 0.17 0.14 -0.55 8.42 7.81 3dhgC1 LYS 54 HA 0.14 0.13 0.71 -0.75 4.32 4.54 3dhgC1 LYS 54 HB2 -0.04 -0.01 0.16 -0.04 1.87 1.94 3dhgC1 LYS 54 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 3dhgC1 LYS 54 HG2 0.07 0.07 0.06 -0.04 1.46 1.61 3dhgC1 LYS 54 HG3 0.13 0.05 0.16 -0.04 1.46 1.77 3dhgC1 LYS 54 HD2 0.17 -0.00 0.01 -0.04 1.69 1.83 3dhgC1 LYS 54 HD3 0.05 -0.02 0.02 -0.04 1.68 1.70 3dhgC1 LYS 54 HE2 0.08 0.02 0.01 -0.04 2.99 3.06 3dhgC1 LYS 54 HE3 0.07 0.01 0.04 -0.04 2.99 3.06 3dhgC1 HIS 55 H 0.18 0.64 0.26 -0.55 8.41 8.94 3dhgC1 HIS 55 HA 0.00 -0.03 0.27 -0.75 4.63 4.12 3dhgC1 HIS 55 HB2 0.04 -0.00 -0.19 -0.04 3.26 3.07 3dhgC1 HIS 55 HB3 0.02 -0.00 0.07 -0.04 3.20 3.24 3dhgC1 HIS 55 HD2 0.01 -0.01 -0.09 -0.04 6.97 6.83 3dhgC1 HIS 55 HE1 0.00 0.02 -0.08 -0.04 7.75 7.65 3dhgC1 ARG 56 H -0.22 0.11 0.11 -0.55 8.46 7.91 3dhgC1 ARG 56 HA -0.22 0.00 0.30 -0.75 4.34 3.67 3dhgC1 ARG 56 HB2 -0.18 0.28 -0.07 -0.04 1.90 1.89 3dhgC1 ARG 56 HB3 -0.14 -0.03 0.07 -0.04 1.80 1.65 3dhgC1 ARG 56 HG2 -0.87 -0.07 -0.14 -0.04 1.67 0.55 3dhgC1 ARG 56 HG3 -0.31 0.01 -0.15 -0.04 1.67 1.19 3dhgC1 ARG 56 HD2 -0.11 -0.01 -0.03 -0.04 3.22 3.03 3dhgC1 ARG 56 HD3 -0.14 0.01 0.02 -0.04 3.22 3.07 3dhgC1 SER 57 H -0.08 0.48 -0.68 -0.55 8.46 7.63 3dhgC1 SER 57 HA -0.07 0.00 0.41 -0.75 4.49 4.08 3dhgC1 SER 57 HB2 -0.08 -0.01 0.01 -0.04 3.95 3.84 3dhgC1 SER 57 HB3 -0.13 0.10 0.06 -0.04 3.93 3.92 3dhgC1 THR 58 H -0.07 0.06 0.18 -0.55 8.28 7.90 3dhgC1 THR 58 HA -0.06 0.17 0.66 -0.75 4.39 4.42 3dhgC1 THR 58 HB -0.04 -0.01 -0.01 -0.04 4.32 4.21 3dhgC1 THR 58 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 3dhgC1 GLU 59 H -0.10 -0.01 0.03 -0.55 8.60 7.98 3dhgC1 GLU 59 HA -0.08 0.10 0.52 -0.75 4.29 4.07 3dhgC1 GLU 59 HB2 -0.15 -0.01 -0.02 -0.04 2.09 1.87 3dhgC1 GLU 59 HB3 -0.09 0.07 0.02 -0.04 1.99 1.95 3dhgC1 GLU 59 HG2 -0.05 0.04 0.02 -0.04 2.34 2.31 3dhgC1 GLU 59 HG3 -0.06 -0.00 -0.01 -0.04 2.34 2.23 3dhgC1 LEU 60 H -0.09 0.12 0.14 -0.55 8.37 8.00 3dhgC1 LEU 60 HA -0.19 0.14 0.76 -0.75 4.35 4.31 3dhgC1 LEU 60 HB2 -0.04 -0.07 0.01 -0.04 1.64 1.49 3dhgC1 LEU 60 HB3 -0.04 0.06 -0.04 -0.04 1.64 1.59 3dhgC1 LEU 60 HG -0.06 0.05 -0.06 -0.04 1.64 1.53 3dhgC1 LEU 60 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 3dhgC1 LEU 60 HD23 -0.07 0.00 -0.29 -0.04 0.89 0.50 3dhgC1 PHE 61 H -0.15 0.58 0.35 -0.55 8.34 8.56 3dhgC1 PHE 61 HA -0.02 0.10 0.61 -0.75 4.62 4.56 3dhgC1 PHE 61 HB2 -0.03 -0.01 0.10 -0.04 3.15 3.18 3dhgC1 PHE 61 HB3 -0.03 0.02 0.00 -0.04 3.06 3.01 3dhgC1 PHE 61 HD2 -0.02 0.00 -0.14 -0.04 7.28 7.09 3dhgC1 PHE 61 HE2 0.00 0.08 -0.12 -0.04 7.38 7.30 3dhgC1 PHE 61 HZ 0.01 0.02 -0.06 -0.04 7.32 7.25 3dhgC1 PRO 62 HA 0.04 0.07 0.52 -0.51 4.44 4.57 3dhgC1 PRO 62 HB2 0.03 -0.17 0.09 -0.04 2.28 2.19 3dhgC1 PRO 62 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 3dhgC1 PRO 62 HG2 0.05 0.06 0.10 -0.04 2.03 2.20 3dhgC1 PRO 62 HG3 0.04 0.10 0.12 -0.04 2.03 2.25 3dhgC1 PRO 62 HD2 0.17 0.07 0.22 -0.04 3.68 4.10 3dhgC1 PRO 62 HD3 0.12 0.27 0.26 -0.04 3.65 4.26 3dhgC1 ARG 63 H 0.02 0.19 0.20 -0.55 8.46 8.32 3dhgC1 ARG 63 HA 0.02 0.13 0.39 -0.75 4.34 4.13 3dhgC1 ARG 63 HB2 0.01 -0.03 0.12 -0.04 1.90 1.96 3dhgC1 ARG 63 HB3 0.00 -0.02 0.04 -0.04 1.80 1.79 3dhgC1 ARG 63 HG2 0.01 0.08 0.10 -0.04 1.67 1.82 3dhgC1 ARG 63 HG3 0.01 0.01 0.09 -0.04 1.67 1.74 3dhgC1 ARG 63 HD2 0.00 -0.05 0.06 -0.04 3.22 3.19 3dhgC1 ARG 63 HD3 0.00 0.08 0.01 -0.04 3.22 3.28 3dhgC1 ASP 64 H 0.01 0.05 -0.29 -0.55 8.40 7.62 3dhgC1 ASP 64 HA -0.01 0.00 0.70 -0.75 4.63 4.56 3dhgC1 ASP 64 HB2 -0.00 0.00 0.05 -0.04 2.71 2.72 3dhgC1 ASP 64 HB3 -0.01 0.00 0.05 -0.04 2.70 2.70 3dhgC1 MET 65 H -0.01 0.24 -0.26 -0.55 8.47 7.89 3dhgC1 MET 65 HA -0.04 0.03 0.47 -0.75 4.52 4.23 3dhgC1 MET 65 HB2 0.00 -0.05 0.10 -0.04 2.15 2.16 3dhgC1 MET 65 HB3 -0.03 0.13 0.07 -0.04 2.03 2.15 3dhgC1 MET 65 HG2 -0.17 0.20 -0.16 -0.04 2.63 2.45 3dhgC1 MET 65 HG3 -0.06 -0.05 -0.03 -0.04 2.56 2.38 3dhgC1 MET 65 HE3 0.05 -0.00 -0.00 -0.04 2.10 2.11 3dhgC1 THR 66 H -0.08 0.08 0.17 -0.55 8.28 7.90 3dhgC1 THR 66 HA -0.12 0.34 0.83 -0.75 4.39 4.69 3dhgC1 THR 66 HB -0.11 0.02 -0.06 -0.04 4.32 4.14 3dhgC1 THR 66 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.08 3dhgC1 ILE 67 H -0.22 0.48 0.09 -0.55 8.25 8.05 3dhgC1 ILE 67 HA -0.37 0.03 0.45 -0.75 4.18 3.54 3dhgC1 ILE 67 HB -0.73 0.00 -0.04 -0.04 1.89 1.09 3dhgC1 ILE 67 HG12 -0.44 0.03 -0.04 -0.04 1.49 1.00 3dhgC1 ILE 67 HG13 -0.35 0.05 0.08 -0.04 1.21 0.96 3dhgC1 ILE 67 HG23 -0.31 0.01 -0.12 -0.04 0.93 0.47 3dhgC1 ILE 67 HD13 -1.33 -0.03 -0.22 -0.04 0.88 -0.75 3dhgC1 ALA 68 H -0.19 0.45 0.03 -0.55 8.40 8.15 3dhgC1 ALA 68 HA -0.08 0.11 0.42 -0.75 4.34 4.04 3dhgC1 ALA 68 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 3dhgC1 GLU 69 H -0.11 0.01 -0.30 -0.55 8.60 7.65 3dhgC1 GLU 69 HA -0.05 0.11 0.38 -0.75 4.29 3.98 3dhgC1 GLU 69 HB2 -0.08 -0.02 0.10 -0.04 2.09 2.05 3dhgC1 GLU 69 HB3 -0.04 0.03 0.08 -0.04 1.99 2.02 3dhgC1 GLU 69 HG2 -0.03 0.07 0.02 -0.04 2.34 2.35 3dhgC1 GLU 69 HG3 -0.06 -0.07 0.04 -0.04 2.34 2.21 3dhgC1 SER 70 H -0.19 0.29 -0.44 -0.55 8.46 7.57 3dhgC1 SER 70 HA -0.17 0.01 0.23 -0.75 4.49 3.82 3dhgC1 SER 70 HB2 -0.97 -0.05 0.03 -0.04 3.95 2.92 3dhgC1 SER 70 HB3 -0.58 0.03 0.02 -0.04 3.93 3.36 3dhgC1 GLY 71 H -0.05 0.31 -0.34 -0.55 8.43 7.79 3dhgC1 GLY 71 HA2 0.02 0.04 0.28 -0.51 4.01 3.84 3dhgC1 GLY 71 HA3 0.04 0.07 0.61 -0.51 4.01 4.23 3dhgC1 LEU 72 H -0.06 -0.01 -0.43 -0.55 8.37 7.32 3dhgC1 LEU 72 HA 0.12 0.03 0.50 -0.75 4.35 4.25 3dhgC1 LEU 72 HB2 -0.08 -0.01 -0.05 -0.04 1.64 1.46 3dhgC1 LEU 72 HB3 0.19 0.07 -0.14 -0.04 1.64 1.72 3dhgC1 LEU 72 HG -0.03 0.02 -0.10 -0.04 1.64 1.49 3dhgC1 LEU 72 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.57 3dhgC1 LEU 72 HD23 0.22 0.00 -0.08 -0.04 0.89 0.99 3dhgC1 ASN 73 H 0.14 0.11 0.15 -0.55 8.53 8.39 3dhgC1 ASN 73 HA 0.14 0.21 0.84 -0.75 4.76 5.20 3dhgC1 ASN 73 HB2 0.03 -0.04 0.06 -0.04 2.88 2.89 3dhgC1 ASN 73 HB3 -0.01 0.05 0.09 -0.04 2.79 2.88 3dhgC1 ASN 73 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 3dhgC1 ASN 73 HD22 0.05 -0.06 0.02 -0.04 7.74 7.71 3dhgC1 PRO 74 HA -0.89 0.15 0.49 -0.51 4.44 3.69 3dhgC1 PRO 74 HB2 -0.26 -0.00 0.07 -0.04 2.28 2.05 3dhgC1 PRO 74 HB3 -0.46 0.04 0.14 -0.04 2.02 1.69 3dhgC1 PRO 74 HG2 -0.30 0.04 0.09 -0.04 2.03 1.82 3dhgC1 PRO 74 HG3 -1.03 0.04 0.09 -0.04 2.03 1.08 3dhgC1 PRO 74 HD2 -0.15 0.09 0.20 -0.04 3.68 3.78 3dhgC1 PRO 74 HD3 -0.16 0.18 0.17 -0.04 3.65 3.80 3dhgC1 THR 75 H -0.21 0.82 0.32 -0.55 8.28 8.67 3dhgC1 THR 75 HA -0.12 -0.05 0.20 -0.75 4.39 3.66 3dhgC1 THR 75 HB 0.13 -0.06 0.12 -0.04 4.32 4.47 3dhgC1 THR 75 HG23 -0.08 -0.03 -0.17 -0.04 1.22 0.90 3dhgC1 GLU 76 H 0.05 0.39 -0.22 -0.55 8.60 8.27 3dhgC1 GLU 76 HA 0.08 0.11 0.72 -0.75 4.29 4.45 3dhgC1 GLU 76 HB2 0.12 0.03 0.11 -0.04 2.09 2.31 3dhgC1 GLU 76 HB3 0.10 -0.04 0.14 -0.04 1.99 2.15 3dhgC1 GLU 76 HG2 0.06 -0.01 0.03 -0.04 2.34 2.38 3dhgC1 GLU 76 HG3 0.05 0.16 -0.11 -0.04 2.34 2.40 3dhgC1 VAL 77 H 0.09 0.13 0.21 -0.55 8.24 8.11 3dhgC1 VAL 77 HA 0.08 0.35 0.94 -0.75 4.13 4.75 3dhgC1 VAL 77 HB 0.01 -0.07 0.17 -0.04 2.12 2.18 3dhgC1 VAL 77 HG13 -0.31 0.00 -0.07 -0.04 0.97 0.55 3dhgC1 VAL 77 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.87 3dhgC1 ILE 78 H 0.08 0.72 0.45 -0.55 8.25 8.95 3dhgC1 ILE 78 HA 0.14 0.07 1.00 -0.75 4.18 4.64 3dhgC1 ILE 78 HB 0.14 0.10 0.07 -0.04 1.89 2.16 3dhgC1 ILE 78 HG12 0.09 0.05 -0.09 -0.04 1.49 1.49 3dhgC1 ILE 78 HG13 0.08 -0.08 -0.25 -0.04 1.21 0.92 3dhgC1 ILE 78 HG23 0.16 -0.02 -0.23 -0.04 0.93 0.81 3dhgC1 ILE 78 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.71 3dhgC1 ASP 79 H 0.08 0.66 0.22 -0.55 8.40 8.81 3dhgC1 ASP 79 HA 0.07 0.24 1.01 -0.75 4.63 5.19 3dhgC1 ASP 79 HB2 0.01 -0.02 -0.02 -0.04 2.71 2.64 3dhgC1 ASP 79 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 3dhgC1 VAL 80 H -0.05 0.64 0.29 -0.55 8.24 8.57 3dhgC1 VAL 80 HA -0.12 0.36 1.03 -0.75 4.13 4.65 3dhgC1 VAL 80 HB -0.10 -0.07 0.08 -0.04 2.12 1.99 3dhgC1 VAL 80 HG13 -0.18 0.01 -0.10 -0.04 0.97 0.66 3dhgC1 VAL 80 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.71 3dhgC1 VAL 81 H -0.24 0.65 0.33 -0.55 8.24 8.42 3dhgC1 VAL 81 HA -0.29 0.08 0.88 -0.75 4.13 4.04 3dhgC1 VAL 81 HB -0.06 0.08 0.06 -0.04 2.12 2.15 3dhgC1 VAL 81 HG13 -0.09 -0.02 -0.26 -0.04 0.97 0.56 3dhgC1 VAL 81 HG23 -0.08 0.02 -0.21 -0.04 0.95 0.64 3dhgC1 PHE 82 H 0.10 0.14 0.17 -0.55 8.34 8.20 3dhgC1 PHE 82 HA -0.04 0.27 0.93 -0.75 4.62 5.02 3dhgC1 PHE 82 HB2 -0.04 0.00 0.07 -0.04 3.15 3.15 3dhgC1 PHE 82 HB3 -0.02 -0.04 -0.00 -0.04 3.06 2.96 3dhgC1 PHE 82 HD2 -0.03 -0.04 -0.19 -0.04 7.28 6.98 3dhgC1 PHE 82 HE2 0.11 0.10 -0.26 -0.04 7.38 7.29 3dhgC1 PHE 82 HZ 0.16 0.00 -0.07 -0.04 7.32 7.37 3dhgC1 GLU 83 H 0.17 0.24 0.11 -0.55 8.60 8.58 3dhgC1 GLU 83 HA 0.04 0.18 0.45 -0.75 4.29 4.21 3dhgC1 GLU 83 HB2 0.07 -0.03 0.12 -0.04 2.09 2.21 3dhgC1 GLU 83 HB3 0.03 0.02 0.07 -0.04 1.99 2.08 3dhgC1 GLU 83 HG2 0.02 0.03 -0.11 -0.04 2.34 2.24 3dhgC1 GLU 83 HG3 0.05 0.13 0.03 -0.04 2.34 2.51