============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 52 1.000 7.818 -0.107 -6.153 -99.200 -91.000 TYR 66 0.840 1.296 -3.023 -10.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dziA17 GLY 1 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.60 2dziA17 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.60 2dziA17 SER 2 H -0.00 0.06 0.07 -0.55 8.46 8.04 2dziA17 SER 2 HA 0.00 0.03 0.40 -0.75 4.49 4.16 2dziA17 SER 2 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 2dziA17 SER 2 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.88 2dziA17 SER 3 H 0.00 0.24 0.20 -0.55 8.46 8.35 2dziA17 SER 3 HA -0.00 -0.11 0.50 -0.75 4.49 4.12 2dziA17 SER 3 HB2 -0.00 0.26 -0.25 -0.04 3.95 3.93 2dziA17 SER 3 HB3 -0.00 -0.09 -0.23 -0.04 3.93 3.58 2dziA17 GLY 4 H 0.00 -0.11 0.04 -0.55 8.43 7.81 2dziA17 GLY 4 HA2 0.00 0.25 0.70 -0.51 4.01 4.44 2dziA17 GLY 4 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 2dziA17 SER 5 H 0.00 -0.00 0.17 -0.55 8.46 8.08 2dziA17 SER 5 HA 0.00 0.28 0.82 -0.75 4.49 4.84 2dziA17 SER 5 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 2dziA17 SER 5 HB3 0.00 0.07 0.04 -0.04 3.93 4.01 2dziA17 SER 6 H 0.00 -0.15 0.13 -0.55 8.46 7.89 2dziA17 SER 6 HA -0.00 0.15 0.51 -0.75 4.49 4.39 2dziA17 SER 6 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 2dziA17 SER 6 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.93 2dziA17 GLY 7 H -0.00 -0.21 -0.14 -0.55 8.43 7.53 2dziA17 GLY 7 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 2dziA17 GLY 7 HA3 -0.00 0.00 0.09 -0.51 4.01 3.59 2dziA17 MET 8 H -0.00 0.43 -0.13 -0.55 8.47 8.23 2dziA17 MET 8 HA 0.00 0.13 0.66 -0.75 4.52 4.56 2dziA17 MET 8 HB2 0.00 -0.13 0.09 -0.04 2.15 2.07 2dziA17 MET 8 HB3 -0.00 -0.01 -0.26 -0.04 2.03 1.72 2dziA17 MET 8 HG2 -0.01 -0.10 -0.26 -0.04 2.63 2.21 2dziA17 MET 8 HG3 -0.00 0.01 -0.31 -0.04 2.56 2.21 2dziA17 MET 8 HE3 -0.03 0.04 -0.13 -0.04 2.10 1.95 2dziA17 GLN 9 H 0.00 0.08 0.20 -0.55 8.47 8.21 2dziA17 GLN 9 HA 0.00 0.24 0.94 -0.75 4.36 4.79 2dziA17 GLN 9 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 2dziA17 GLN 9 HB3 0.01 -0.07 0.13 -0.04 2.02 2.05 2dziA17 GLN 9 HG2 0.01 0.01 -0.16 -0.04 2.40 2.21 2dziA17 GLN 9 HG3 0.00 0.03 -0.04 -0.04 2.39 2.34 2dziA17 GLN 9 HE21 0.00 0.02 -0.06 -0.04 6.97 6.90 2dziA17 GLN 9 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2dziA17 LEU 10 H 0.00 0.74 0.42 -0.55 8.37 8.98 2dziA17 LEU 10 HA 0.01 0.19 0.99 -0.75 4.35 4.79 2dziA17 LEU 10 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 2dziA17 LEU 10 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.55 2dziA17 LEU 10 HG -0.00 0.00 -0.44 -0.04 1.64 1.16 2dziA17 LEU 10 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 2dziA17 LEU 10 HD23 -0.00 0.04 0.03 -0.04 0.89 0.91 2dziA17 THR 11 H 0.02 0.31 0.12 -0.55 8.28 8.18 2dziA17 THR 11 HA 0.01 0.24 1.08 -0.75 4.39 4.97 2dziA17 THR 11 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 2dziA17 THR 11 HG23 0.01 0.02 -0.24 -0.04 1.22 0.96 2dziA17 VAL 12 H 0.01 0.57 0.28 -0.55 8.24 8.55 2dziA17 VAL 12 HA 0.02 0.14 0.71 -0.75 4.13 4.24 2dziA17 VAL 12 HB 0.00 -0.02 0.14 -0.04 2.12 2.21 2dziA17 VAL 12 HG13 0.01 0.00 -0.27 -0.04 0.97 0.67 2dziA17 VAL 12 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 2dziA17 LYS 13 H 0.01 0.79 0.43 -0.55 8.42 9.09 2dziA17 LYS 13 HA 0.00 0.16 1.10 -0.75 4.32 4.83 2dziA17 LYS 13 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.80 2dziA17 LYS 13 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 2dziA17 LYS 13 HG2 -0.00 0.12 0.00 -0.04 1.46 1.54 2dziA17 LYS 13 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 2dziA17 LYS 13 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 2dziA17 LYS 13 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.57 2dziA17 LYS 13 HE2 -0.01 -0.03 -0.13 -0.04 2.99 2.78 2dziA17 LYS 13 HE3 -0.00 0.11 -0.04 -0.04 2.99 3.02 2dziA17 ALA 14 H 0.00 0.72 0.32 -0.55 8.40 8.89 2dziA17 ALA 14 HA -0.00 0.15 0.93 -0.75 4.34 4.66 2dziA17 ALA 14 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 2dziA17 LEU 15 H -0.00 0.29 0.20 -0.55 8.37 8.31 2dziA17 LEU 15 HA -0.01 0.00 0.37 -0.75 4.35 3.96 2dziA17 LEU 15 HB2 -0.00 -0.01 0.21 -0.04 1.64 1.79 2dziA17 LEU 15 HB3 -0.00 0.04 0.05 -0.04 1.64 1.68 2dziA17 LEU 15 HG -0.01 0.02 0.10 -0.04 1.64 1.72 2dziA17 LEU 15 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 2dziA17 LEU 15 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2dziA17 GLN 16 H -0.01 0.11 0.27 -0.55 8.47 8.30 2dziA17 GLN 16 HA -0.00 0.01 0.35 -0.75 4.36 3.96 2dziA17 GLN 16 HB2 -0.00 -0.00 0.20 -0.04 2.15 2.30 2dziA17 GLN 16 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.97 2dziA17 GLN 16 HG2 -0.00 -0.11 -0.39 -0.04 2.40 1.86 2dziA17 GLN 16 HG3 -0.00 0.24 -0.10 -0.04 2.39 2.49 2dziA17 GLN 16 HE21 -0.00 0.05 0.08 -0.04 6.97 7.06 2dziA17 GLN 16 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.63 2dziA17 GLY 17 H -0.00 0.30 -0.88 -0.55 8.43 7.30 2dziA17 GLY 17 HA2 -0.00 0.19 0.90 -0.51 4.01 4.59 2dziA17 GLY 17 HA3 -0.00 -0.10 0.24 -0.51 4.01 3.64 2dziA17 ARG 18 H -0.00 0.06 0.10 -0.55 8.46 8.07 2dziA17 ARG 18 HA -0.00 0.23 0.84 -0.75 4.34 4.66 2dziA17 ARG 18 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 2dziA17 ARG 18 HB3 0.00 0.04 0.15 -0.04 1.80 1.95 2dziA17 ARG 18 HG2 -0.00 0.04 0.02 -0.04 1.67 1.69 2dziA17 ARG 18 HG3 -0.00 -0.05 -0.16 -0.04 1.67 1.42 2dziA17 ARG 18 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2dziA17 ARG 18 HD3 -0.00 0.05 0.01 -0.04 3.22 3.24 2dziA17 GLU 19 H 0.00 0.27 0.24 -0.55 8.60 8.56 2dziA17 GLU 19 HA 0.00 0.26 0.73 -0.75 4.29 4.52 2dziA17 GLU 19 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 2dziA17 GLU 19 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 2dziA17 GLU 19 HG2 0.00 -0.00 -0.22 -0.04 2.34 2.08 2dziA17 GLU 19 HG3 0.00 -0.00 -0.11 -0.04 2.34 2.19 2dziA17 CYS 20 H 0.00 0.54 0.25 -0.55 8.50 8.74 2dziA17 CYS 20 HA 0.00 0.04 0.55 -0.75 4.58 4.42 2dziA17 CYS 20 HB2 0.00 0.06 -0.36 -0.04 2.97 2.63 2dziA17 CYS 20 HB3 0.00 -0.04 -0.04 -0.04 2.97 2.85 2dziA17 SER 21 H 0.00 0.15 0.20 -0.55 8.46 8.27 2dziA17 SER 21 HA 0.01 0.24 1.09 -0.75 4.49 5.08 2dziA17 SER 21 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 2dziA17 SER 21 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 2dziA17 LEU 22 H 0.00 0.53 0.39 -0.55 8.37 8.74 2dziA17 LEU 22 HA 0.00 0.12 0.70 -0.75 4.35 4.41 2dziA17 LEU 22 HB2 0.00 0.01 -0.05 -0.04 1.64 1.56 2dziA17 LEU 22 HB3 0.00 0.05 -0.05 -0.04 1.64 1.60 2dziA17 LEU 22 HG 0.00 0.27 -0.11 -0.04 1.64 1.76 2dziA17 LEU 22 HD13 0.00 -0.03 -0.21 -0.04 0.93 0.65 2dziA17 LEU 22 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 2dziA17 GLN 23 H 0.00 0.21 0.17 -0.55 8.47 8.31 2dziA17 GLN 23 HA 0.00 0.15 0.98 -0.75 4.36 4.73 2dziA17 GLN 23 HB2 0.00 0.08 0.17 -0.04 2.15 2.36 2dziA17 GLN 23 HB3 0.00 -0.03 -0.06 -0.04 2.02 1.90 2dziA17 GLN 23 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.25 2dziA17 GLN 23 HG3 0.00 -0.11 -0.16 -0.04 2.39 2.09 2dziA17 GLN 23 HE21 0.00 -0.02 0.04 -0.04 6.97 6.95 2dziA17 GLN 23 HE22 0.00 -0.04 0.03 -0.04 7.69 7.65 2dziA17 VAL 24 H -0.00 0.87 0.39 -0.55 8.24 8.95 2dziA17 VAL 24 HA -0.00 0.10 0.55 -0.75 4.13 4.03 2dziA17 VAL 24 HB -0.00 -0.02 -0.02 -0.04 2.12 2.03 2dziA17 VAL 24 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2dziA17 VAL 24 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.75 2dziA17 PRO 25 HA -0.00 0.05 0.44 -0.51 4.44 4.42 2dziA17 PRO 25 HB2 -0.00 -0.17 0.05 -0.04 2.28 2.12 2dziA17 PRO 25 HB3 -0.00 0.08 0.07 -0.04 2.02 2.12 2dziA17 PRO 25 HG2 -0.00 -0.05 -0.11 -0.04 2.03 1.82 2dziA17 PRO 25 HG3 -0.00 0.10 -0.01 -0.04 2.03 2.08 2dziA17 PRO 25 HD2 -0.00 0.13 0.16 -0.04 3.68 3.93 2dziA17 PRO 25 HD3 -0.00 0.20 0.12 -0.04 3.65 3.92 2dziA17 GLU 26 H -0.01 0.15 0.14 -0.55 8.60 8.33 2dziA17 GLU 26 HA -0.02 0.30 0.66 -0.75 4.29 4.48 2dziA17 GLU 26 HB2 -0.01 -0.04 0.00 -0.04 2.09 2.01 2dziA17 GLU 26 HB3 -0.02 0.16 0.02 -0.04 1.99 2.11 2dziA17 GLU 26 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.33 2dziA17 GLU 26 HG3 -0.01 0.01 -0.13 -0.04 2.34 2.17 2dziA17 ASP 27 H -0.01 0.07 0.03 -0.55 8.40 7.94 2dziA17 ASP 27 HA -0.01 0.05 0.55 -0.75 4.63 4.47 2dziA17 ASP 27 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 2dziA17 ASP 27 HB3 -0.01 0.04 0.14 -0.04 2.70 2.82 2dziA17 GLU 28 H -0.00 0.13 -1.17 -0.55 8.60 7.01 2dziA17 GLU 28 HA -0.00 0.08 0.42 -0.75 4.29 4.03 2dziA17 GLU 28 HB2 -0.00 0.05 -0.16 -0.04 2.09 1.94 2dziA17 GLU 28 HB3 -0.00 0.03 -0.18 -0.04 1.99 1.80 2dziA17 GLU 28 HG2 -0.00 0.09 -0.08 -0.04 2.34 2.30 2dziA17 GLU 28 HG3 -0.00 -0.04 -0.05 -0.04 2.34 2.21 2dziA17 LEU 29 H 0.00 0.11 0.16 -0.55 8.37 8.10 2dziA17 LEU 29 HA 0.02 0.48 0.76 -0.75 4.35 4.85 2dziA17 LEU 29 HB2 0.01 -0.22 0.21 -0.04 1.64 1.59 2dziA17 LEU 29 HB3 0.01 0.13 0.19 -0.04 1.64 1.93 2dziA17 LEU 29 HG 0.00 -0.05 0.13 -0.04 1.64 1.69 2dziA17 LEU 29 HD13 0.00 0.00 0.07 -0.04 0.93 0.96 2dziA17 LEU 29 HD23 0.00 0.11 -0.03 -0.04 0.89 0.93 2dziA17 VAL 30 H 0.04 0.90 0.17 -0.55 8.24 8.79 2dziA17 VAL 30 HA 0.00 0.09 0.25 -0.75 4.13 3.72 2dziA17 VAL 30 HB 0.04 -0.18 0.02 -0.04 2.12 1.96 2dziA17 VAL 30 HG13 -0.02 0.00 -0.21 -0.04 0.97 0.70 2dziA17 VAL 30 HG23 0.07 0.08 -0.18 -0.04 0.95 0.88 2dziA17 SER 31 H 0.01 0.07 -0.39 -0.55 8.46 7.61 2dziA17 SER 31 HA 0.01 0.13 0.42 -0.75 4.49 4.29 2dziA17 SER 31 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 2dziA17 SER 31 HB3 0.01 0.04 0.04 -0.04 3.93 3.97 2dziA17 THR 32 H 0.00 0.23 -0.11 -0.55 8.28 7.86 2dziA17 THR 32 HA 0.00 0.11 0.60 -0.75 4.39 4.35 2dziA17 THR 32 HB 0.00 0.02 0.11 -0.04 4.32 4.42 2dziA17 THR 32 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 2dziA17 LEU 33 H 0.00 0.52 -0.13 -0.55 8.37 8.22 2dziA17 LEU 33 HA -0.00 0.09 0.33 -0.75 4.35 4.01 2dziA17 LEU 33 HB2 -0.01 -0.01 -0.03 -0.04 1.64 1.55 2dziA17 LEU 33 HB3 -0.01 0.03 -0.10 -0.04 1.64 1.52 2dziA17 LEU 33 HG -0.00 -0.06 -0.23 -0.04 1.64 1.30 2dziA17 LEU 33 HD13 -0.01 -0.00 -0.44 -0.04 0.93 0.44 2dziA17 LEU 33 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 2dziA17 LYS 34 H -0.00 0.28 -0.49 -0.55 8.42 7.66 2dziA17 LYS 34 HA -0.01 0.12 0.56 -0.75 4.32 4.23 2dziA17 LYS 34 HB2 -0.00 0.04 0.12 -0.04 1.87 1.99 2dziA17 LYS 34 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.74 2dziA17 LYS 34 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 2dziA17 LYS 34 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 2dziA17 LYS 34 HD2 -0.00 -0.03 -0.15 -0.04 1.69 1.47 2dziA17 LYS 34 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.66 2dziA17 LYS 34 HE2 -0.03 -0.06 -0.08 -0.04 2.99 2.79 2dziA17 LYS 34 HE3 -0.01 -0.07 -0.12 -0.04 2.99 2.75 2dziA17 GLN 35 H -0.00 0.37 -0.04 -0.55 8.47 8.25 2dziA17 GLN 35 HA -0.00 -0.01 0.37 -0.75 4.36 3.97 2dziA17 GLN 35 HB2 0.00 0.06 0.18 -0.04 2.15 2.35 2dziA17 GLN 35 HB3 0.00 -0.00 0.05 -0.04 2.02 2.03 2dziA17 GLN 35 HG2 0.00 -0.07 0.09 -0.04 2.40 2.38 2dziA17 GLN 35 HG3 0.00 0.17 0.20 -0.04 2.39 2.72 2dziA17 GLN 35 HE21 0.00 0.40 -0.36 -0.04 6.97 6.97 2dziA17 GLN 35 HE22 0.00 -0.07 -0.11 -0.04 7.69 7.47 2dziA17 LEU 36 H -0.00 0.30 -0.65 -0.55 8.37 7.47 2dziA17 LEU 36 HA -0.00 0.06 0.43 -0.75 4.35 4.08 2dziA17 LEU 36 HB2 -0.00 0.11 0.02 -0.04 1.64 1.73 2dziA17 LEU 36 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 2dziA17 LEU 36 HG -0.00 0.12 0.05 -0.04 1.64 1.77 2dziA17 LEU 36 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2dziA17 LEU 36 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 2dziA17 VAL 37 H -0.00 0.32 -0.18 -0.55 8.24 7.83 2dziA17 VAL 37 HA -0.00 0.04 0.44 -0.75 4.13 3.86 2dziA17 VAL 37 HB -0.00 0.10 0.02 -0.04 2.12 2.20 2dziA17 VAL 37 HG13 0.00 -0.03 -0.05 -0.04 0.97 0.85 2dziA17 VAL 37 HG23 -0.00 0.04 0.03 -0.04 0.95 0.98 2dziA17 SER 38 H -0.00 0.41 -0.42 -0.55 8.46 7.91 2dziA17 SER 38 HA -0.00 0.10 0.39 -0.75 4.49 4.22 2dziA17 SER 38 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.96 2dziA17 SER 38 HB3 -0.00 0.17 0.15 -0.04 3.93 4.21 2dziA17 GLU 39 H -0.00 0.36 -0.37 -0.55 8.60 8.05 2dziA17 GLU 39 HA 0.00 0.07 0.48 -0.75 4.29 4.08 2dziA17 GLU 39 HB2 0.00 0.18 0.15 -0.04 2.09 2.37 2dziA17 GLU 39 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 2dziA17 GLU 39 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 2dziA17 GLU 39 HG3 0.00 0.03 0.02 -0.04 2.34 2.34 2dziA17 LYS 40 H 0.00 0.20 -0.24 -0.55 8.42 7.82 2dziA17 LYS 40 HA 0.00 0.06 0.47 -0.75 4.32 4.10 2dziA17 LYS 40 HB2 0.00 0.04 0.24 -0.04 1.87 2.10 2dziA17 LYS 40 HB3 0.00 -0.01 0.00 -0.04 1.79 1.75 2dziA17 LYS 40 HG2 0.00 0.01 0.01 -0.04 1.46 1.43 2dziA17 LYS 40 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 2dziA17 LYS 40 HD2 0.00 -0.13 -0.08 -0.04 1.69 1.44 2dziA17 LYS 40 HD3 0.00 0.20 0.04 -0.04 1.68 1.88 2dziA17 LYS 40 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2dziA17 LYS 40 HE3 0.00 0.02 0.04 -0.04 2.99 3.00 2dziA17 LEU 41 H 0.00 0.56 0.05 -0.55 8.37 8.43 2dziA17 LEU 41 HA 0.00 0.12 0.53 -0.75 4.35 4.25 2dziA17 LEU 41 HB2 -0.00 0.02 -0.03 -0.04 1.64 1.58 2dziA17 LEU 41 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 2dziA17 LEU 41 HG 0.00 -0.00 -0.06 -0.04 1.64 1.53 2dziA17 LEU 41 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 2dziA17 LEU 41 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.73 2dziA17 ASN 42 H 0.00 0.04 -0.95 -0.55 8.53 7.07 2dziA17 ASN 42 HA 0.00 0.11 0.32 -0.75 4.76 4.44 2dziA17 ASN 42 HB2 0.00 0.03 -0.27 -0.04 2.88 2.60 2dziA17 ASN 42 HB3 0.00 0.05 0.15 -0.04 2.79 2.95 2dziA17 ASN 42 HD21 0.00 0.00 0.11 -0.04 7.03 7.11 2dziA17 ASN 42 HD22 0.00 -0.07 0.04 -0.04 7.74 7.67 2dziA17 VAL 43 H -0.00 0.16 -0.16 -0.55 8.24 7.70 2dziA17 VAL 43 HA -0.00 0.22 0.92 -0.75 4.13 4.52 2dziA17 VAL 43 HB -0.00 -0.08 -0.11 -0.04 2.12 1.89 2dziA17 VAL 43 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 2dziA17 VAL 43 HG23 -0.00 0.05 -0.32 -0.04 0.95 0.64 2dziA17 PRO 44 HA 0.00 0.07 0.45 -0.51 4.44 4.45 2dziA17 PRO 44 HB2 0.00 -0.12 0.02 -0.04 2.28 2.15 2dziA17 PRO 44 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 2dziA17 PRO 44 HG2 -0.00 -0.08 0.14 -0.04 2.03 2.05 2dziA17 PRO 44 HG3 0.00 0.10 0.08 -0.04 2.03 2.18 2dziA17 PRO 44 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 2dziA17 PRO 44 HD3 -0.00 0.27 0.18 -0.04 3.65 4.06 2dziA17 VAL 45 H -0.00 0.16 0.16 -0.55 8.24 8.01 2dziA17 VAL 45 HA -0.00 0.14 0.26 -0.75 4.13 3.77 2dziA17 VAL 45 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 2dziA17 VAL 45 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.93 2dziA17 VAL 45 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.90 2dziA17 ARG 46 H 0.00 -0.05 -0.43 -0.55 8.46 7.42 2dziA17 ARG 46 HA 0.00 0.05 0.33 -0.75 4.34 3.97 2dziA17 ARG 46 HB2 0.00 -0.05 -0.01 -0.04 1.90 1.79 2dziA17 ARG 46 HB3 0.00 0.05 -0.03 -0.04 1.80 1.78 2dziA17 ARG 46 HG2 0.00 -0.09 0.00 -0.04 1.67 1.54 2dziA17 ARG 46 HG3 0.00 0.01 -0.00 -0.04 1.67 1.64 2dziA17 ARG 46 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 2dziA17 ARG 46 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 2dziA17 GLN 47 H -0.00 0.24 -0.36 -0.55 8.47 7.79 2dziA17 GLN 47 HA -0.00 0.11 0.64 -0.75 4.36 4.35 2dziA17 GLN 47 HB2 -0.00 0.03 0.18 -0.04 2.15 2.33 2dziA17 GLN 47 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 2dziA17 GLN 47 HG2 0.00 0.05 -0.10 -0.04 2.40 2.31 2dziA17 GLN 47 HG3 0.00 -0.09 -0.03 -0.04 2.39 2.24 2dziA17 GLN 47 HE21 -0.00 0.29 -0.05 -0.04 6.97 7.17 2dziA17 GLN 47 HE22 -0.00 -0.07 -0.03 -0.04 7.69 7.55 2dziA17 GLN 48 H -0.00 0.17 0.02 -0.55 8.47 8.11 2dziA17 GLN 48 HA -0.00 0.19 0.44 -0.75 4.36 4.23 2dziA17 GLN 48 HB2 -0.00 -0.05 -0.09 -0.04 2.15 1.97 2dziA17 GLN 48 HB3 -0.00 -0.04 -0.06 -0.04 2.02 1.88 2dziA17 GLN 48 HG2 -0.00 0.03 -0.29 -0.04 2.40 2.10 2dziA17 GLN 48 HG3 -0.00 -0.01 -0.33 -0.04 2.39 2.01 2dziA17 GLN 48 HE21 -0.00 -0.14 -0.22 -0.04 6.97 6.57 2dziA17 GLN 48 HE22 -0.00 -0.01 -0.19 -0.04 7.69 7.45 2dziA17 ARG 49 H -0.00 0.37 0.42 -0.55 8.46 8.69 2dziA17 ARG 49 HA -0.01 0.19 0.96 -0.75 4.34 4.73 2dziA17 ARG 49 HB2 -0.00 0.16 -0.02 -0.04 1.90 2.00 2dziA17 ARG 49 HB3 -0.00 -0.10 0.09 -0.04 1.80 1.74 2dziA17 ARG 49 HG2 -0.01 0.01 -0.27 -0.04 1.67 1.36 2dziA17 ARG 49 HG3 -0.01 -0.04 0.12 -0.04 1.67 1.70 2dziA17 ARG 49 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 2dziA17 ARG 49 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.22 2dziA17 LEU 50 H -0.02 0.16 0.17 -0.55 8.37 8.13 2dziA17 LEU 50 HA -0.01 0.36 0.91 -0.75 4.35 4.86 2dziA17 LEU 50 HB2 -0.05 -0.05 0.06 -0.04 1.64 1.55 2dziA17 LEU 50 HB3 -0.03 -0.00 -0.02 -0.04 1.64 1.55 2dziA17 LEU 50 HG -0.02 0.01 -0.11 -0.04 1.64 1.47 2dziA17 LEU 50 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 2dziA17 LEU 50 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.62 2dziA17 LEU 51 H 0.01 0.40 0.36 -0.55 8.37 8.59 2dziA17 LEU 51 HA -0.01 0.30 0.88 -0.75 4.35 4.77 2dziA17 LEU 51 HB2 -0.00 0.04 -0.03 -0.04 1.64 1.61 2dziA17 LEU 51 HB3 -0.00 -0.15 -0.10 -0.04 1.64 1.35 2dziA17 LEU 51 HG -0.01 0.09 -0.49 -0.04 1.64 1.18 2dziA17 LEU 51 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 2dziA17 LEU 51 HD23 -0.01 0.04 -0.29 -0.04 0.89 0.59 2dziA17 PHE 52 H 0.07 0.63 0.23 -0.55 8.34 8.72 2dziA17 PHE 52 HA -0.04 0.17 1.02 -0.75 4.62 5.02 2dziA17 PHE 52 HB2 -0.10 -0.02 -0.13 -0.04 3.15 2.86 2dziA17 PHE 52 HB3 -0.08 0.03 0.11 -0.04 3.06 3.08 2dziA17 PHE 52 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 2dziA17 PHE 52 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 2dziA17 PHE 52 HZ 0.01 0.01 0.00 -0.04 7.32 7.31 2dziA17 LYS 53 H -0.34 0.24 0.13 -0.55 8.42 7.90 2dziA17 LYS 53 HA -0.22 0.05 0.33 -0.75 4.32 3.73 2dziA17 LYS 53 HB2 -0.23 0.18 -0.17 -0.04 1.87 1.61 2dziA17 LYS 53 HB3 -0.15 0.01 0.22 -0.04 1.79 1.83 2dziA17 LYS 53 HG2 -0.32 0.00 0.06 -0.04 1.46 1.16 2dziA17 LYS 53 HG3 -1.02 -0.04 -0.03 -0.04 1.46 0.33 2dziA17 LYS 53 HD2 -0.23 0.06 -0.06 -0.04 1.69 1.42 2dziA17 LYS 53 HD3 -0.13 -0.01 0.01 -0.04 1.68 1.51 2dziA17 LYS 53 HE2 -0.46 -0.01 0.01 -0.04 2.99 2.49 2dziA17 LYS 53 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 2dziA17 GLY 54 H -0.06 -0.01 -0.46 -0.55 8.43 7.35 2dziA17 GLY 54 HA2 -0.02 -0.01 0.18 -0.51 4.01 3.64 2dziA17 GLY 54 HA3 -0.02 0.16 0.55 -0.51 4.01 4.19 2dziA17 LYS 55 H 0.01 0.17 -0.35 -0.55 8.42 7.71 2dziA17 LYS 55 HA 0.03 0.16 0.89 -0.75 4.32 4.64 2dziA17 LYS 55 HB2 0.09 0.14 -0.00 -0.04 1.87 2.05 2dziA17 LYS 55 HB3 0.10 -0.09 0.04 -0.04 1.79 1.80 2dziA17 LYS 55 HG2 0.13 0.02 -0.10 -0.04 1.46 1.46 2dziA17 LYS 55 HG3 0.08 -0.02 0.06 -0.04 1.46 1.53 2dziA17 LYS 55 HD2 0.12 -0.03 -0.02 -0.04 1.69 1.72 2dziA17 LYS 55 HD3 0.12 0.04 -0.03 -0.04 1.68 1.77 2dziA17 LYS 55 HE2 0.27 0.06 -0.02 -0.04 2.99 3.25 2dziA17 LYS 55 HE3 0.35 -0.05 -0.06 -0.04 2.99 3.19 2dziA17 ALA 56 H 0.03 0.18 0.12 -0.55 8.40 8.18 2dziA17 ALA 56 HA -0.02 0.13 0.64 -0.75 4.34 4.34 2dziA17 ALA 56 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 2dziA17 LEU 57 H -0.08 0.35 0.23 -0.55 8.37 8.32 2dziA17 LEU 57 HA -0.34 0.09 0.61 -0.75 4.35 3.96 2dziA17 LEU 57 HB2 -0.15 -0.02 -0.05 -0.04 1.64 1.37 2dziA17 LEU 57 HB3 -0.47 -0.04 -0.07 -0.04 1.64 1.02 2dziA17 LEU 57 HG -0.15 0.16 -0.16 -0.04 1.64 1.45 2dziA17 LEU 57 HD13 -0.18 -0.02 -0.21 -0.04 0.93 0.48 2dziA17 LEU 57 HD23 -0.60 0.05 -0.20 -0.04 0.89 0.10 2dziA17 ALA 58 H 0.22 0.14 0.10 -0.55 8.40 8.31 2dziA17 ALA 58 HA 0.04 0.18 0.80 -0.75 4.34 4.61 2dziA17 ALA 58 HB3 0.11 0.03 0.03 -0.04 1.41 1.54 2dziA17 ASP 59 H 0.03 0.22 0.12 -0.55 8.40 8.22 2dziA17 ASP 59 HA 0.02 -0.06 0.25 -0.75 4.63 4.09 2dziA17 ASP 59 HB2 0.02 0.03 0.04 -0.04 2.71 2.75 2dziA17 ASP 59 HB3 0.01 -0.03 -0.00 -0.04 2.70 2.64 2dziA17 GLY 60 H 0.03 -0.10 0.13 -0.55 8.43 7.94 2dziA17 GLY 60 HA2 0.02 -0.06 0.43 -0.51 4.01 3.89 2dziA17 GLY 60 HA3 0.02 0.28 0.89 -0.51 4.01 4.69 2dziA17 LYS 61 H 0.06 0.35 -0.30 -0.55 8.42 7.98 2dziA17 LYS 61 HA 0.01 0.09 0.36 -0.75 4.32 4.02 2dziA17 LYS 61 HB2 0.23 0.10 0.05 -0.04 1.87 2.22 2dziA17 LYS 61 HB3 -0.03 -0.06 0.13 -0.04 1.79 1.79 2dziA17 LYS 61 HG2 -0.02 0.00 0.03 -0.04 1.46 1.44 2dziA17 LYS 61 HG3 0.06 0.06 -0.00 -0.04 1.46 1.53 2dziA17 LYS 61 HD2 -0.12 -0.01 0.02 -0.04 1.69 1.53 2dziA17 LYS 61 HD3 -0.20 0.00 0.02 -0.04 1.68 1.46 2dziA17 LYS 61 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2dziA17 LYS 61 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2dziA17 ARG 62 H -0.02 0.16 0.18 -0.55 8.46 8.22 2dziA17 ARG 62 HA 0.04 0.44 1.05 -0.75 4.34 5.11 2dziA17 ARG 62 HB2 -0.02 -0.10 0.13 -0.04 1.90 1.87 2dziA17 ARG 62 HB3 -0.00 0.00 -0.00 -0.04 1.80 1.76 2dziA17 ARG 62 HG2 0.00 0.12 -0.30 -0.04 1.67 1.46 2dziA17 ARG 62 HG3 -0.01 -0.08 -0.12 -0.04 1.67 1.42 2dziA17 ARG 62 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 2dziA17 ARG 62 HD3 -0.01 0.03 0.04 -0.04 3.22 3.24 2dziA17 LEU 63 H 0.04 0.47 0.17 -0.55 8.37 8.50 2dziA17 LEU 63 HA 0.16 0.00 0.32 -0.75 4.35 4.08 2dziA17 LEU 63 HB2 -0.02 0.15 0.16 -0.04 1.64 1.89 2dziA17 LEU 63 HB3 -0.07 0.12 0.04 -0.04 1.64 1.70 2dziA17 LEU 63 HG -0.02 -0.07 -0.04 -0.04 1.64 1.46 2dziA17 LEU 63 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.79 2dziA17 LEU 63 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.63 2dziA17 SER 64 H 0.00 0.16 -0.40 -0.55 8.46 7.67 2dziA17 SER 64 HA -0.02 0.11 0.31 -0.75 4.49 4.13 2dziA17 SER 64 HB2 -0.02 0.01 -0.06 -0.04 3.95 3.85 2dziA17 SER 64 HB3 -0.01 0.02 -0.27 -0.04 3.93 3.63 2dziA17 ASP 65 H -0.05 0.41 -0.19 -0.55 8.40 8.02 2dziA17 ASP 65 HA -0.09 0.09 0.49 -0.75 4.63 4.37 2dziA17 ASP 65 HB2 -0.13 -0.09 0.17 -0.04 2.71 2.62 2dziA17 ASP 65 HB3 -0.38 0.03 0.04 -0.04 2.70 2.35 2dziA17 TYR 66 H -0.00 0.23 -0.31 -0.55 8.29 7.66 2dziA17 TYR 66 HA -0.03 0.10 0.45 -0.75 4.56 4.33 2dziA17 TYR 66 HB2 -0.16 0.08 0.06 -0.04 3.06 2.99 2dziA17 TYR 66 HB3 -0.13 0.01 0.07 -0.04 2.98 2.90 2dziA17 TYR 66 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.98 2dziA17 TYR 66 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.73 2dziA17 SER 67 H -0.01 0.17 -1.06 -0.55 8.46 7.01 2dziA17 SER 67 HA -0.00 0.05 0.23 -0.75 4.49 4.01 2dziA17 SER 67 HB2 0.03 0.00 -0.13 -0.04 3.95 3.81 2dziA17 SER 67 HB3 0.09 0.15 0.07 -0.04 3.93 4.20 2dziA17 ILE 68 H -0.07 0.32 -0.22 -0.55 8.25 7.73 2dziA17 ILE 68 HA -0.17 0.15 0.88 -0.75 4.18 4.29 2dziA17 ILE 68 HB -0.25 -0.02 0.07 -0.04 1.89 1.64 2dziA17 ILE 68 HG12 -2.56 0.00 -0.13 -0.04 1.49 -1.23 2dziA17 ILE 68 HG13 -0.59 0.19 -0.48 -0.04 1.21 0.28 2dziA17 ILE 68 HG23 -0.31 0.01 -0.16 -0.04 0.93 0.44 2dziA17 ILE 68 HD13 -0.79 -0.05 -0.09 -0.04 0.88 -0.09 2dziA17 GLY 69 H 0.01 0.17 -0.04 -0.55 8.43 8.02 2dziA17 GLY 69 HA2 -0.01 0.04 0.48 -0.51 4.01 4.01 2dziA17 GLY 69 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 2dziA17 PRO 70 HA 0.01 0.08 0.42 -0.51 4.44 4.43 2dziA17 PRO 70 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2dziA17 PRO 70 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 2dziA17 PRO 70 HG2 0.01 0.04 0.02 -0.04 2.03 2.07 2dziA17 PRO 70 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2dziA17 PRO 70 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2dziA17 PRO 70 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 2dziA17 ASN 71 H 0.02 0.14 0.23 -0.55 8.53 8.36 2dziA17 ASN 71 HA 0.02 0.01 0.35 -0.75 4.76 4.39 2dziA17 ASN 71 HB2 0.02 -0.07 -0.14 -0.04 2.88 2.65 2dziA17 ASN 71 HB3 0.03 0.14 0.18 -0.04 2.79 3.09 2dziA17 ASN 71 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 2dziA17 ASN 71 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2dziA17 SER 72 H 0.04 0.20 -0.04 -0.55 8.46 8.10 2dziA17 SER 72 HA 0.12 0.16 0.93 -0.75 4.49 4.94 2dziA17 SER 72 HB2 0.04 0.12 -0.05 -0.04 3.95 4.02 2dziA17 SER 72 HB3 0.19 -0.06 -0.15 -0.04 3.93 3.87 2dziA17 LYS 73 H 0.09 0.19 0.13 -0.55 8.42 8.27 2dziA17 LYS 73 HA 0.05 0.14 0.85 -0.75 4.32 4.60 2dziA17 LYS 73 HB2 0.03 -0.04 0.18 -0.04 1.87 2.00 2dziA17 LYS 73 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 2dziA17 LYS 73 HG2 0.02 0.07 0.08 -0.04 1.46 1.60 2dziA17 LYS 73 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.37 2dziA17 LYS 73 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2dziA17 LYS 73 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 2dziA17 LYS 73 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2dziA17 LYS 73 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2dziA17 LEU 74 H 0.05 0.24 0.15 -0.55 8.37 8.27 2dziA17 LEU 74 HA 0.14 0.19 0.85 -0.75 4.35 4.78 2dziA17 LEU 74 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 2dziA17 LEU 74 HB3 0.03 0.01 -0.03 -0.04 1.64 1.61 2dziA17 LEU 74 HG 0.08 0.03 -0.21 -0.04 1.64 1.50 2dziA17 LEU 74 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2dziA17 LEU 74 HD23 0.05 0.02 -0.11 -0.04 0.89 0.80 2dziA17 ASN 75 H 0.05 0.56 0.41 -0.55 8.53 9.00 2dziA17 ASN 75 HA 0.01 0.43 1.01 -0.75 4.76 5.46 2dziA17 ASN 75 HB2 0.00 -0.01 0.17 -0.04 2.88 2.99 2dziA17 ASN 75 HB3 -0.00 0.00 -0.05 -0.04 2.79 2.70 2dziA17 ASN 75 HD21 -0.04 -0.11 -0.02 -0.04 7.03 6.82 2dziA17 ASN 75 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 2dziA17 LEU 76 H 0.00 0.52 0.25 -0.55 8.37 8.59 2dziA17 LEU 76 HA -0.00 0.44 1.00 -0.75 4.35 5.03 2dziA17 LEU 76 HB2 0.00 -0.02 -0.22 -0.04 1.64 1.36 2dziA17 LEU 76 HB3 0.00 -0.08 -0.08 -0.04 1.64 1.44 2dziA17 LEU 76 HG -0.00 -0.00 -0.20 -0.04 1.64 1.39 2dziA17 LEU 76 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.67 2dziA17 LEU 76 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.66 2dziA17 VAL 77 H -0.00 0.59 0.36 -0.55 8.24 8.64 2dziA17 VAL 77 HA -0.00 0.12 0.96 -0.75 4.13 4.46 2dziA17 VAL 77 HB -0.00 0.01 -0.00 -0.04 2.12 2.09 2dziA17 VAL 77 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.80 2dziA17 VAL 77 HG23 -0.00 -0.02 -0.32 -0.04 0.95 0.56 2dziA17 VAL 78 H -0.00 0.16 0.08 -0.55 8.24 7.93 2dziA17 VAL 78 HA -0.00 0.13 0.72 -0.75 4.13 4.22 2dziA17 VAL 78 HB -0.00 -0.02 -0.04 -0.04 2.12 2.02 2dziA17 VAL 78 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.01 2dziA17 VAL 78 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.74 2dziA17 LYS 79 H -0.00 0.30 -0.05 -0.55 8.42 8.11 2dziA17 LYS 79 HA -0.00 0.05 0.44 -0.75 4.32 4.06 2dziA17 LYS 79 HB2 0.00 -0.01 0.08 -0.04 1.87 1.91 2dziA17 LYS 79 HB3 -0.00 0.11 0.11 -0.04 1.79 1.97 2dziA17 LYS 79 HG2 0.00 0.22 0.14 -0.04 1.46 1.78 2dziA17 LYS 79 HG3 -0.00 -0.22 0.06 -0.04 1.46 1.27 2dziA17 LYS 79 HD2 0.00 -0.17 -0.97 -0.04 1.69 0.51 2dziA17 LYS 79 HD3 0.00 0.07 -0.17 -0.04 1.68 1.55 2dziA17 LYS 79 HE2 0.00 -0.08 -0.19 -0.04 2.99 2.67 2dziA17 LYS 79 HE3 0.00 -0.11 -0.14 -0.04 2.99 2.70 2dziA17 PRO 80 HA -0.00 0.01 0.42 -0.51 4.44 4.36 2dziA17 PRO 80 HB2 0.00 0.10 -0.03 -0.04 2.28 2.31 2dziA17 PRO 80 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 2dziA17 PRO 80 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 2dziA17 PRO 80 HG3 -0.00 0.01 0.08 -0.04 2.03 2.09 2dziA17 PRO 80 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 2dziA17 PRO 80 HD3 -0.00 0.15 0.21 -0.04 3.65 3.97 2dziA17 LEU 81 H -0.00 0.08 0.08 -0.55 8.37 7.98 2dziA17 LEU 81 HA 0.00 0.16 0.25 -0.75 4.35 4.01 2dziA17 LEU 81 HB2 0.00 -0.02 0.10 -0.04 1.64 1.69 2dziA17 LEU 81 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 2dziA17 LEU 81 HG -0.00 0.05 0.01 -0.04 1.64 1.66 2dziA17 LEU 81 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 2dziA17 LEU 81 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84