============================================================================= 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 7.897 -0.429 -6.337 -99.200 -91.000 TYR 66 0.840 1.841 -2.737 -10.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dziA12 GLY 1 HA2 0.00 0.01 0.15 -0.51 4.01 3.66 2dziA12 GLY 1 HA3 0.00 -0.11 0.22 -0.51 4.01 3.61 2dziA12 SER 2 H 0.00 0.11 0.01 -0.55 8.46 8.03 2dziA12 SER 2 HA 0.00 0.26 0.81 -0.75 4.49 4.81 2dziA12 SER 2 HB2 0.00 0.03 -0.10 -0.04 3.95 3.84 2dziA12 SER 2 HB3 0.00 -0.03 0.09 -0.04 3.93 3.96 2dziA12 SER 3 H 0.00 0.22 -0.17 -0.55 8.46 7.96 2dziA12 SER 3 HA 0.00 0.09 0.73 -0.75 4.49 4.56 2dziA12 SER 3 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 2dziA12 SER 3 HB3 -0.00 0.03 0.10 -0.04 3.93 4.02 2dziA12 GLY 4 H 0.00 0.26 0.20 -0.55 8.43 8.35 2dziA12 GLY 4 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 2dziA12 GLY 4 HA3 -0.00 0.08 0.30 -0.51 4.01 3.89 2dziA12 SER 5 H -0.00 0.20 0.08 -0.55 8.46 8.20 2dziA12 SER 5 HA -0.00 0.10 0.84 -0.75 4.49 4.67 2dziA12 SER 5 HB2 -0.00 0.02 0.09 -0.04 3.95 4.01 2dziA12 SER 5 HB3 -0.00 0.06 0.15 -0.04 3.93 4.09 2dziA12 SER 6 H 0.00 0.19 0.17 -0.55 8.46 8.28 2dziA12 SER 6 HA 0.00 0.15 0.56 -0.75 4.49 4.45 2dziA12 SER 6 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 2dziA12 SER 6 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 2dziA12 GLY 7 H 0.00 0.01 0.09 -0.55 8.43 7.99 2dziA12 GLY 7 HA2 0.00 -0.14 0.19 -0.51 4.01 3.55 2dziA12 GLY 7 HA3 0.00 0.29 0.72 -0.51 4.01 4.51 2dziA12 MET 8 H 0.00 0.51 -0.01 -0.55 8.47 8.42 2dziA12 MET 8 HA 0.01 0.12 0.85 -0.75 4.52 4.75 2dziA12 MET 8 HB2 0.01 -0.13 0.12 -0.04 2.15 2.10 2dziA12 MET 8 HB3 0.00 -0.03 -0.11 -0.04 2.03 1.86 2dziA12 MET 8 HG2 -0.00 -0.22 -0.11 -0.04 2.63 2.25 2dziA12 MET 8 HG3 0.00 0.07 -0.12 -0.04 2.56 2.47 2dziA12 MET 8 HE3 -0.01 0.02 -0.18 -0.04 2.10 1.89 2dziA12 GLN 9 H 0.01 0.07 0.22 -0.55 8.47 8.22 2dziA12 GLN 9 HA 0.01 0.26 0.98 -0.75 4.36 4.86 2dziA12 GLN 9 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 2dziA12 GLN 9 HB3 0.01 -0.05 0.16 -0.04 2.02 2.10 2dziA12 GLN 9 HG2 0.01 0.10 -0.04 -0.04 2.40 2.43 2dziA12 GLN 9 HG3 0.01 -0.00 -0.07 -0.04 2.39 2.28 2dziA12 GLN 9 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.87 2dziA12 GLN 9 HE22 0.01 0.01 -0.15 -0.04 7.69 7.52 2dziA12 LEU 10 H 0.01 0.69 0.43 -0.55 8.37 8.96 2dziA12 LEU 10 HA 0.02 0.29 1.05 -0.75 4.35 4.96 2dziA12 LEU 10 HB2 0.01 -0.02 0.15 -0.04 1.64 1.74 2dziA12 LEU 10 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.57 2dziA12 LEU 10 HG 0.01 0.00 -0.26 -0.04 1.64 1.35 2dziA12 LEU 10 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.78 2dziA12 LEU 10 HD23 0.03 0.05 -0.05 -0.04 0.89 0.88 2dziA12 THR 11 H 0.02 0.50 0.20 -0.55 8.28 8.46 2dziA12 THR 11 HA 0.01 0.17 1.01 -0.75 4.39 4.83 2dziA12 THR 11 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 2dziA12 THR 11 HG23 0.01 0.00 -0.14 -0.04 1.22 1.04 2dziA12 VAL 12 H 0.01 0.60 0.31 -0.55 8.24 8.62 2dziA12 VAL 12 HA 0.01 0.13 0.70 -0.75 4.13 4.22 2dziA12 VAL 12 HB 0.01 0.06 0.18 -0.04 2.12 2.33 2dziA12 VAL 12 HG13 0.00 0.00 -0.29 -0.04 0.97 0.65 2dziA12 VAL 12 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.79 2dziA12 LYS 13 H 0.00 0.76 0.42 -0.55 8.42 9.05 2dziA12 LYS 13 HA -0.00 0.08 0.90 -0.75 4.32 4.54 2dziA12 LYS 13 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.86 2dziA12 LYS 13 HB3 -0.01 -0.02 0.16 -0.04 1.79 1.89 2dziA12 LYS 13 HG2 -0.01 -0.01 -0.20 -0.04 1.46 1.20 2dziA12 LYS 13 HG3 -0.00 0.07 -0.01 -0.04 1.46 1.47 2dziA12 LYS 13 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2dziA12 LYS 13 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 2dziA12 LYS 13 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2dziA12 LYS 13 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.97 2dziA12 ALA 14 H -0.00 0.54 0.32 -0.55 8.40 8.71 2dziA12 ALA 14 HA -0.00 0.08 0.82 -0.75 4.34 4.48 2dziA12 ALA 14 HB3 -0.00 -0.06 0.02 -0.04 1.41 1.32 2dziA12 LEU 15 H -0.01 0.29 0.23 -0.55 8.37 8.34 2dziA12 LEU 15 HA -0.01 0.13 0.43 -0.75 4.35 4.15 2dziA12 LEU 15 HB2 -0.01 -0.03 0.22 -0.04 1.64 1.79 2dziA12 LEU 15 HB3 -0.01 0.03 -0.00 -0.04 1.64 1.62 2dziA12 LEU 15 HG -0.01 -0.01 0.06 -0.04 1.64 1.65 2dziA12 LEU 15 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2dziA12 LEU 15 HD23 -0.01 -0.01 0.08 -0.04 0.89 0.91 2dziA12 GLN 16 H -0.00 0.07 -0.05 -0.55 8.47 7.93 2dziA12 GLN 16 HA -0.00 0.08 0.34 -0.75 4.36 4.02 2dziA12 GLN 16 HB2 -0.00 -0.06 0.02 -0.04 2.15 2.07 2dziA12 GLN 16 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2dziA12 GLN 16 HG2 -0.00 -0.06 0.06 -0.04 2.40 2.36 2dziA12 GLN 16 HG3 -0.00 0.03 0.01 -0.04 2.39 2.40 2dziA12 GLN 16 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 2dziA12 GLN 16 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 2dziA12 GLY 17 H -0.00 0.15 -1.06 -0.55 8.43 6.97 2dziA12 GLY 17 HA2 -0.00 0.07 0.28 -0.51 4.01 3.84 2dziA12 GLY 17 HA3 -0.00 0.16 0.86 -0.51 4.01 4.52 2dziA12 ARG 18 H -0.00 -0.01 -0.25 -0.55 8.46 7.65 2dziA12 ARG 18 HA -0.00 0.09 0.45 -0.75 4.34 4.13 2dziA12 ARG 18 HB2 -0.00 -0.09 0.03 -0.04 1.90 1.79 2dziA12 ARG 18 HB3 -0.00 0.08 -0.00 -0.04 1.80 1.84 2dziA12 ARG 18 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.56 2dziA12 ARG 18 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.63 2dziA12 ARG 18 HD2 -0.00 0.04 0.04 -0.04 3.22 3.26 2dziA12 ARG 18 HD3 -0.00 0.00 0.01 -0.04 3.22 3.20 2dziA12 GLU 19 H -0.00 0.21 0.25 -0.55 8.60 8.52 2dziA12 GLU 19 HA 0.00 0.18 0.89 -0.75 4.29 4.61 2dziA12 GLU 19 HB2 0.00 -0.04 -0.01 -0.04 2.09 2.00 2dziA12 GLU 19 HB3 0.00 0.03 0.07 -0.04 1.99 2.04 2dziA12 GLU 19 HG2 -0.00 -0.10 0.01 -0.04 2.34 2.21 2dziA12 GLU 19 HG3 -0.00 0.09 -0.77 -0.04 2.34 1.61 2dziA12 CYS 20 H 0.00 0.63 0.28 -0.55 8.50 8.87 2dziA12 CYS 20 HA 0.00 0.07 0.63 -0.75 4.58 4.53 2dziA12 CYS 20 HB2 0.00 0.02 0.02 -0.04 2.97 2.98 2dziA12 CYS 20 HB3 0.00 0.13 -0.08 -0.04 2.97 2.98 2dziA12 SER 21 H 0.00 0.20 0.21 -0.55 8.46 8.33 2dziA12 SER 21 HA 0.01 0.34 1.25 -0.75 4.49 5.33 2dziA12 SER 21 HB2 0.01 0.02 -0.00 -0.04 3.95 3.94 2dziA12 SER 21 HB3 0.01 -0.04 -0.05 -0.04 3.93 3.81 2dziA12 LEU 22 H 0.01 0.61 0.41 -0.55 8.37 8.85 2dziA12 LEU 22 HA 0.00 0.17 0.81 -0.75 4.35 4.58 2dziA12 LEU 22 HB2 0.01 0.00 -0.01 -0.04 1.64 1.60 2dziA12 LEU 22 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 2dziA12 LEU 22 HG 0.00 0.12 0.02 -0.04 1.64 1.75 2dziA12 LEU 22 HD13 0.00 0.01 -0.32 -0.04 0.93 0.58 2dziA12 LEU 22 HD23 0.00 0.00 -0.14 -0.04 0.89 0.72 2dziA12 GLN 23 H 0.00 0.20 0.13 -0.55 8.47 8.26 2dziA12 GLN 23 HA 0.00 0.20 1.01 -0.75 4.36 4.82 2dziA12 GLN 23 HB2 0.00 0.04 -0.02 -0.04 2.15 2.14 2dziA12 GLN 23 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.96 2dziA12 GLN 23 HG2 0.00 -0.05 0.23 -0.04 2.40 2.53 2dziA12 GLN 23 HG3 0.00 0.03 0.11 -0.04 2.39 2.49 2dziA12 GLN 23 HE21 0.00 0.03 -0.02 -0.04 6.97 6.95 2dziA12 GLN 23 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 2dziA12 VAL 24 H 0.00 0.68 0.36 -0.55 8.24 8.74 2dziA12 VAL 24 HA 0.00 0.17 0.84 -0.75 4.13 4.39 2dziA12 VAL 24 HB 0.00 -0.00 0.05 -0.04 2.12 2.13 2dziA12 VAL 24 HG13 0.00 0.06 -0.24 -0.04 0.97 0.75 2dziA12 VAL 24 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 2dziA12 PRO 25 HA -0.00 -0.02 0.46 -0.51 4.44 4.36 2dziA12 PRO 25 HB2 -0.00 -0.14 -0.03 -0.04 2.28 2.07 2dziA12 PRO 25 HB3 -0.00 0.11 0.04 -0.04 2.02 2.13 2dziA12 PRO 25 HG2 -0.00 -0.05 -0.08 -0.04 2.03 1.86 2dziA12 PRO 25 HG3 -0.00 0.13 0.01 -0.04 2.03 2.12 2dziA12 PRO 25 HD2 -0.00 0.09 0.21 -0.04 3.68 3.95 2dziA12 PRO 25 HD3 0.00 0.24 0.16 -0.04 3.65 4.01 2dziA12 GLU 26 H -0.00 0.12 0.12 -0.55 8.60 8.30 2dziA12 GLU 26 HA -0.01 0.24 0.45 -0.75 4.29 4.21 2dziA12 GLU 26 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 2dziA12 GLU 26 HB3 -0.02 0.17 0.03 -0.04 1.99 2.13 2dziA12 GLU 26 HG2 -0.01 0.06 -0.07 -0.04 2.34 2.28 2dziA12 GLU 26 HG3 -0.00 -0.11 0.06 -0.04 2.34 2.25 2dziA12 ASP 27 H -0.01 0.04 -0.13 -0.55 8.40 7.76 2dziA12 ASP 27 HA -0.01 0.09 0.59 -0.75 4.63 4.54 2dziA12 ASP 27 HB2 -0.01 0.00 0.04 -0.04 2.71 2.71 2dziA12 ASP 27 HB3 -0.01 0.05 0.14 -0.04 2.70 2.84 2dziA12 GLU 28 H -0.00 0.23 -1.03 -0.55 8.60 7.25 2dziA12 GLU 28 HA -0.00 0.06 0.49 -0.75 4.29 4.09 2dziA12 GLU 28 HB2 -0.00 0.09 -0.02 -0.04 2.09 2.12 2dziA12 GLU 28 HB3 -0.00 0.02 -0.07 -0.04 1.99 1.90 2dziA12 GLU 28 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 2dziA12 GLU 28 HG3 0.00 0.05 -0.02 -0.04 2.34 2.33 2dziA12 LEU 29 H 0.00 0.10 0.20 -0.55 8.37 8.13 2dziA12 LEU 29 HA 0.01 0.23 0.67 -0.75 4.35 4.52 2dziA12 LEU 29 HB2 0.01 -0.20 0.17 -0.04 1.64 1.57 2dziA12 LEU 29 HB3 0.01 0.20 0.20 -0.04 1.64 2.02 2dziA12 LEU 29 HG 0.00 -0.05 0.16 -0.04 1.64 1.71 2dziA12 LEU 29 HD13 0.00 0.00 0.07 -0.04 0.93 0.97 2dziA12 LEU 29 HD23 0.00 0.05 -0.02 -0.04 0.89 0.88 2dziA12 VAL 30 H 0.03 0.72 0.20 -0.55 8.24 8.64 2dziA12 VAL 30 HA 0.01 0.02 0.29 -0.75 4.13 3.70 2dziA12 VAL 30 HB 0.03 0.15 -0.35 -0.04 2.12 1.92 2dziA12 VAL 30 HG13 0.01 -0.04 -0.35 -0.04 0.97 0.54 2dziA12 VAL 30 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.66 2dziA12 SER 31 H 0.01 0.41 -0.09 -0.55 8.46 8.25 2dziA12 SER 31 HA 0.01 0.03 0.42 -0.75 4.49 4.20 2dziA12 SER 31 HB2 0.01 -0.01 0.00 -0.04 3.95 3.91 2dziA12 SER 31 HB3 0.01 0.07 0.08 -0.04 3.93 4.05 2dziA12 THR 32 H 0.01 0.18 -0.25 -0.55 8.28 7.67 2dziA12 THR 32 HA 0.00 0.11 0.62 -0.75 4.39 4.37 2dziA12 THR 32 HB 0.00 0.06 0.12 -0.04 4.32 4.46 2dziA12 THR 32 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.14 2dziA12 LEU 33 H 0.00 0.54 -0.04 -0.55 8.37 8.32 2dziA12 LEU 33 HA 0.00 0.02 0.28 -0.75 4.35 3.89 2dziA12 LEU 33 HB2 0.00 0.04 0.02 -0.04 1.64 1.66 2dziA12 LEU 33 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 2dziA12 LEU 33 HG 0.00 -0.01 -0.10 -0.04 1.64 1.49 2dziA12 LEU 33 HD13 0.00 -0.01 -0.44 -0.04 0.93 0.45 2dziA12 LEU 33 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.77 2dziA12 LYS 34 H 0.00 0.21 -0.88 -0.55 8.42 7.20 2dziA12 LYS 34 HA 0.00 0.10 0.61 -0.75 4.32 4.28 2dziA12 LYS 34 HB2 0.00 0.13 0.08 -0.04 1.87 2.04 2dziA12 LYS 34 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 2dziA12 LYS 34 HG2 0.00 0.01 -0.07 -0.04 1.46 1.37 2dziA12 LYS 34 HG3 0.00 -0.07 -0.16 -0.04 1.46 1.19 2dziA12 LYS 34 HD2 0.01 0.13 -0.16 -0.04 1.69 1.62 2dziA12 LYS 34 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.59 2dziA12 LYS 34 HE2 -0.00 0.08 0.01 -0.04 2.99 3.03 2dziA12 LYS 34 HE3 -0.00 -0.07 -0.10 -0.04 2.99 2.77 2dziA12 GLN 35 H 0.00 0.28 -0.01 -0.55 8.47 8.20 2dziA12 GLN 35 HA 0.00 0.00 0.42 -0.75 4.36 4.03 2dziA12 GLN 35 HB2 0.00 0.03 0.26 -0.04 2.15 2.40 2dziA12 GLN 35 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 2dziA12 GLN 35 HG2 0.00 -0.07 0.10 -0.04 2.40 2.39 2dziA12 GLN 35 HG3 0.00 0.30 0.22 -0.04 2.39 2.87 2dziA12 GLN 35 HE21 0.00 0.10 -0.27 -0.04 6.97 6.77 2dziA12 GLN 35 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.56 2dziA12 LEU 36 H 0.00 0.59 -0.21 -0.55 8.37 8.21 2dziA12 LEU 36 HA 0.00 0.05 0.37 -0.75 4.35 4.01 2dziA12 LEU 36 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 2dziA12 LEU 36 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 2dziA12 LEU 36 HG 0.00 0.19 -0.00 -0.04 1.64 1.79 2dziA12 LEU 36 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 2dziA12 LEU 36 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 2dziA12 VAL 37 H 0.00 0.28 -0.24 -0.55 8.24 7.73 2dziA12 VAL 37 HA 0.00 0.00 0.33 -0.75 4.13 3.71 2dziA12 VAL 37 HB 0.00 0.12 0.05 -0.04 2.12 2.26 2dziA12 VAL 37 HG13 0.00 -0.04 -0.11 -0.04 0.97 0.78 2dziA12 VAL 37 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 2dziA12 SER 38 H 0.00 0.55 -0.33 -0.55 8.46 8.14 2dziA12 SER 38 HA 0.00 0.00 0.36 -0.75 4.49 4.10 2dziA12 SER 38 HB2 0.00 -0.06 0.16 -0.04 3.95 4.01 2dziA12 SER 38 HB3 0.00 0.15 0.20 -0.04 3.93 4.24 2dziA12 GLU 39 H 0.00 0.44 -0.28 -0.55 8.60 8.21 2dziA12 GLU 39 HA 0.00 0.01 0.40 -0.75 4.29 3.95 2dziA12 GLU 39 HB2 0.00 0.20 0.19 -0.04 2.09 2.44 2dziA12 GLU 39 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 2dziA12 GLU 39 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2dziA12 GLU 39 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 2dziA12 LYS 40 H 0.00 0.30 -0.19 -0.55 8.42 7.98 2dziA12 LYS 40 HA 0.00 0.03 0.43 -0.75 4.32 4.03 2dziA12 LYS 40 HB2 0.00 0.10 0.26 -0.04 1.87 2.19 2dziA12 LYS 40 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 2dziA12 LYS 40 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.38 2dziA12 LYS 40 HG3 0.00 -0.01 0.04 -0.04 1.46 1.46 2dziA12 LYS 40 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 2dziA12 LYS 40 HD3 0.00 -0.05 -0.20 -0.04 1.68 1.40 2dziA12 LYS 40 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2dziA12 LYS 40 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94 2dziA12 LEU 41 H 0.00 0.43 0.05 -0.55 8.37 8.30 2dziA12 LEU 41 HA 0.00 0.08 0.43 -0.75 4.35 4.10 2dziA12 LEU 41 HB2 0.00 0.01 -0.04 -0.04 1.64 1.56 2dziA12 LEU 41 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2dziA12 LEU 41 HG 0.00 -0.02 -0.08 -0.04 1.64 1.50 2dziA12 LEU 41 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.72 2dziA12 LEU 41 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 2dziA12 ASN 42 H 0.00 0.10 -0.99 -0.55 8.53 7.09 2dziA12 ASN 42 HA 0.00 0.06 0.30 -0.75 4.76 4.37 2dziA12 ASN 42 HB2 0.00 0.14 0.09 -0.04 2.88 3.07 2dziA12 ASN 42 HB3 0.00 -0.13 0.18 -0.04 2.79 2.80 2dziA12 ASN 42 HD21 0.00 -0.06 -0.06 -0.04 7.03 6.86 2dziA12 ASN 42 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.65 2dziA12 VAL 43 H 0.00 0.25 -0.08 -0.55 8.24 7.86 2dziA12 VAL 43 HA 0.00 0.23 0.90 -0.75 4.13 4.51 2dziA12 VAL 43 HB 0.00 -0.08 -0.09 -0.04 2.12 1.91 2dziA12 VAL 43 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2dziA12 VAL 43 HG23 0.00 0.04 -0.32 -0.04 0.95 0.64 2dziA12 PRO 44 HA 0.00 0.07 0.44 -0.51 4.44 4.44 2dziA12 PRO 44 HB2 0.00 -0.10 0.03 -0.04 2.28 2.17 2dziA12 PRO 44 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 2dziA12 PRO 44 HG2 0.00 -0.09 0.16 -0.04 2.03 2.07 2dziA12 PRO 44 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 2dziA12 PRO 44 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 2dziA12 PRO 44 HD3 0.00 0.27 0.18 -0.04 3.65 4.07 2dziA12 VAL 45 H 0.00 0.16 0.16 -0.55 8.24 8.02 2dziA12 VAL 45 HA 0.00 0.11 0.24 -0.75 4.13 3.72 2dziA12 VAL 45 HB 0.00 -0.03 0.01 -0.04 2.12 2.05 2dziA12 VAL 45 HG13 0.00 0.01 -0.04 -0.04 0.97 0.91 2dziA12 VAL 45 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 2dziA12 ARG 46 H 0.00 -0.06 -0.44 -0.55 8.46 7.41 2dziA12 ARG 46 HA 0.00 0.03 0.32 -0.75 4.34 3.93 2dziA12 ARG 46 HB2 0.00 -0.06 0.01 -0.04 1.90 1.80 2dziA12 ARG 46 HB3 0.00 0.06 -0.03 -0.04 1.80 1.78 2dziA12 ARG 46 HG2 0.00 0.01 0.00 -0.04 1.67 1.65 2dziA12 ARG 46 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 2dziA12 ARG 46 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 2dziA12 ARG 46 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2dziA12 GLN 47 H 0.00 0.19 -0.23 -0.55 8.47 7.89 2dziA12 GLN 47 HA 0.00 0.09 0.56 -0.75 4.36 4.26 2dziA12 GLN 47 HB2 0.00 -0.01 0.21 -0.04 2.15 2.31 2dziA12 GLN 47 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 2dziA12 GLN 47 HG2 0.00 -0.11 -0.01 -0.04 2.40 2.23 2dziA12 GLN 47 HG3 0.00 -0.03 0.05 -0.04 2.39 2.37 2dziA12 GLN 47 HE21 0.00 -0.14 0.01 -0.04 6.97 6.80 2dziA12 GLN 47 HE22 0.00 0.13 0.05 -0.04 7.69 7.83 2dziA12 GLN 48 H 0.00 0.13 -0.03 -0.55 8.47 8.02 2dziA12 GLN 48 HA -0.00 0.15 0.43 -0.75 4.36 4.18 2dziA12 GLN 48 HB2 -0.00 -0.07 -0.06 -0.04 2.15 1.98 2dziA12 GLN 48 HB3 0.00 -0.05 -0.08 -0.04 2.02 1.85 2dziA12 GLN 48 HG2 0.00 -0.00 -0.31 -0.04 2.40 2.05 2dziA12 GLN 48 HG3 0.00 0.01 -0.37 -0.04 2.39 2.00 2dziA12 GLN 48 HE21 0.00 -0.13 -0.08 -0.04 6.97 6.72 2dziA12 GLN 48 HE22 0.00 0.16 0.09 -0.04 7.69 7.90 2dziA12 ARG 49 H -0.00 0.25 0.35 -0.55 8.46 8.50 2dziA12 ARG 49 HA -0.00 0.15 0.89 -0.75 4.34 4.63 2dziA12 ARG 49 HB2 -0.00 0.16 -0.04 -0.04 1.90 1.98 2dziA12 ARG 49 HB3 -0.00 -0.07 0.01 -0.04 1.80 1.69 2dziA12 ARG 49 HG2 -0.00 -0.05 -0.11 -0.04 1.67 1.47 2dziA12 ARG 49 HG3 -0.01 -0.06 -0.48 -0.04 1.67 1.09 2dziA12 ARG 49 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2dziA12 ARG 49 HD3 -0.01 -0.11 0.11 -0.04 3.22 3.17 2dziA12 LEU 50 H -0.01 0.15 0.12 -0.55 8.37 8.09 2dziA12 LEU 50 HA -0.00 0.32 0.78 -0.75 4.35 4.69 2dziA12 LEU 50 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.60 2dziA12 LEU 50 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 2dziA12 LEU 50 HG -0.00 -0.01 -0.15 -0.04 1.64 1.44 2dziA12 LEU 50 HD13 -0.00 0.01 -0.20 -0.04 0.93 0.70 2dziA12 LEU 50 HD23 0.00 0.00 -0.16 -0.04 0.89 0.69 2dziA12 LEU 51 H 0.00 0.40 0.38 -0.55 8.37 8.61 2dziA12 LEU 51 HA -0.02 0.31 0.94 -0.75 4.35 4.83 2dziA12 LEU 51 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2dziA12 LEU 51 HB3 -0.02 -0.12 -0.07 -0.04 1.64 1.40 2dziA12 LEU 51 HG -0.01 0.05 -0.61 -0.04 1.64 1.03 2dziA12 LEU 51 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 2dziA12 LEU 51 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.70 2dziA12 PHE 52 H 0.04 0.64 0.27 -0.55 8.34 8.73 2dziA12 PHE 52 HA -0.05 0.20 1.05 -0.75 4.62 5.06 2dziA12 PHE 52 HB2 -0.09 -0.00 -0.10 -0.04 3.15 2.91 2dziA12 PHE 52 HB3 -0.16 0.02 0.06 -0.04 3.06 2.94 2dziA12 PHE 52 HD2 -0.03 -0.01 -0.16 -0.04 7.28 7.03 2dziA12 PHE 52 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 2dziA12 PHE 52 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 2dziA12 LYS 53 H -0.52 0.25 0.16 -0.55 8.42 7.76 2dziA12 LYS 53 HA -0.28 0.05 0.33 -0.75 4.32 3.67 2dziA12 LYS 53 HB2 -0.98 -0.02 -0.07 -0.04 1.87 0.76 2dziA12 LYS 53 HB3 -0.12 0.12 0.05 -0.04 1.79 1.80 2dziA12 LYS 53 HG2 -0.13 -0.00 0.13 -0.04 1.46 1.41 2dziA12 LYS 53 HG3 -0.24 -0.01 0.08 -0.04 1.46 1.25 2dziA12 LYS 53 HD2 0.02 0.03 0.05 -0.04 1.69 1.75 2dziA12 LYS 53 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.64 2dziA12 LYS 53 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2dziA12 LYS 53 HE3 0.09 0.02 0.02 -0.04 2.99 3.07 2dziA12 GLY 54 H -0.09 -0.04 -0.59 -0.55 8.43 7.17 2dziA12 GLY 54 HA2 -0.03 -0.02 0.18 -0.51 4.01 3.63 2dziA12 GLY 54 HA3 -0.02 0.12 0.51 -0.51 4.01 4.11 2dziA12 LYS 55 H 0.01 0.15 -0.13 -0.55 8.42 7.89 2dziA12 LYS 55 HA 0.03 0.17 0.95 -0.75 4.32 4.71 2dziA12 LYS 55 HB2 0.13 0.15 -0.06 -0.04 1.87 2.05 2dziA12 LYS 55 HB3 -0.03 -0.13 0.02 -0.04 1.79 1.60 2dziA12 LYS 55 HG2 0.25 -0.02 -0.06 -0.04 1.46 1.58 2dziA12 LYS 55 HG3 0.11 -0.03 0.00 -0.04 1.46 1.51 2dziA12 LYS 55 HD2 0.14 0.06 -0.06 -0.04 1.69 1.79 2dziA12 LYS 55 HD3 0.19 -0.03 -0.00 -0.04 1.68 1.80 2dziA12 LYS 55 HE2 0.09 -0.10 0.12 -0.04 2.99 3.06 2dziA12 LYS 55 HE3 0.06 0.21 0.08 -0.04 2.99 3.31 2dziA12 ALA 56 H 0.01 0.18 0.12 -0.55 8.40 8.16 2dziA12 ALA 56 HA -0.04 0.16 0.71 -0.75 4.34 4.41 2dziA12 ALA 56 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 2dziA12 LEU 57 H -0.09 0.35 0.22 -0.55 8.37 8.30 2dziA12 LEU 57 HA -0.21 0.08 0.57 -0.75 4.35 4.04 2dziA12 LEU 57 HB2 -0.06 0.00 -0.07 -0.04 1.64 1.47 2dziA12 LEU 57 HB3 -0.10 -0.05 -0.11 -0.04 1.64 1.33 2dziA12 LEU 57 HG -0.13 0.20 -0.10 -0.04 1.64 1.57 2dziA12 LEU 57 HD13 -0.07 -0.02 -0.20 -0.04 0.93 0.60 2dziA12 LEU 57 HD23 -0.58 0.03 -0.23 -0.04 0.89 0.06 2dziA12 ALA 58 H 0.19 0.14 0.09 -0.55 8.40 8.27 2dziA12 ALA 58 HA 0.04 0.26 0.89 -0.75 4.34 4.78 2dziA12 ALA 58 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 2dziA12 ASP 59 H 0.03 0.30 0.08 -0.55 8.40 8.26 2dziA12 ASP 59 HA 0.02 -0.00 -0.03 -0.75 4.63 3.86 2dziA12 ASP 59 HB2 0.01 0.02 -0.02 -0.04 2.71 2.68 2dziA12 ASP 59 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 2dziA12 GLY 60 H 0.03 -0.05 -0.66 -0.55 8.43 7.20 2dziA12 GLY 60 HA2 0.01 0.08 0.61 -0.51 4.01 4.20 2dziA12 GLY 60 HA3 0.02 -0.00 0.26 -0.51 4.01 3.77 2dziA12 LYS 61 H 0.05 -0.04 0.02 -0.55 8.42 7.89 2dziA12 LYS 61 HA -0.00 0.06 0.38 -0.75 4.32 4.01 2dziA12 LYS 61 HB2 0.20 -0.10 0.18 -0.04 1.87 2.11 2dziA12 LYS 61 HB3 0.12 -0.01 0.10 -0.04 1.79 1.96 2dziA12 LYS 61 HG2 0.01 -0.04 0.08 -0.04 1.46 1.47 2dziA12 LYS 61 HG3 0.10 0.03 0.08 -0.04 1.46 1.63 2dziA12 LYS 61 HD2 -0.41 0.06 0.01 -0.04 1.69 1.31 2dziA12 LYS 61 HD3 -0.14 -0.03 0.08 -0.04 1.68 1.55 2dziA12 LYS 61 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 2dziA12 LYS 61 HE3 -0.14 0.05 0.01 -0.04 2.99 2.86 2dziA12 ARG 62 H -0.01 0.17 0.19 -0.55 8.46 8.26 2dziA12 ARG 62 HA 0.04 0.20 0.96 -0.75 4.34 4.79 2dziA12 ARG 62 HB2 -0.02 -0.12 0.08 -0.04 1.90 1.81 2dziA12 ARG 62 HB3 0.00 0.10 -0.06 -0.04 1.80 1.80 2dziA12 ARG 62 HG2 0.00 0.07 -0.17 -0.04 1.67 1.53 2dziA12 ARG 62 HG3 -0.01 -0.04 -0.26 -0.04 1.67 1.32 2dziA12 ARG 62 HD2 -0.01 0.06 -0.07 -0.04 3.22 3.16 2dziA12 ARG 62 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 2dziA12 LEU 63 H 0.03 0.46 0.14 -0.55 8.37 8.45 2dziA12 LEU 63 HA 0.06 0.03 0.32 -0.75 4.35 4.00 2dziA12 LEU 63 HB2 -0.02 0.15 0.14 -0.04 1.64 1.87 2dziA12 LEU 63 HB3 -0.07 0.08 0.04 -0.04 1.64 1.65 2dziA12 LEU 63 HG -0.01 -0.03 -0.05 -0.04 1.64 1.51 2dziA12 LEU 63 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.80 2dziA12 LEU 63 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.67 2dziA12 SER 64 H -0.00 0.10 -0.34 -0.55 8.46 7.66 2dziA12 SER 64 HA -0.03 0.12 0.43 -0.75 4.49 4.25 2dziA12 SER 64 HB2 -0.02 0.11 -0.24 -0.04 3.95 3.76 2dziA12 SER 64 HB3 -0.02 -0.04 -0.04 -0.04 3.93 3.79 2dziA12 ASP 65 H -0.03 0.35 -0.22 -0.55 8.40 7.95 2dziA12 ASP 65 HA -0.09 0.10 0.51 -0.75 4.63 4.40 2dziA12 ASP 65 HB2 -0.16 0.04 0.24 -0.04 2.71 2.79 2dziA12 ASP 65 HB3 -0.27 0.02 0.06 -0.04 2.70 2.46 2dziA12 TYR 66 H 0.02 0.25 -0.39 -0.55 8.29 7.63 2dziA12 TYR 66 HA -0.05 0.14 0.58 -0.75 4.56 4.48 2dziA12 TYR 66 HB2 -0.20 0.05 0.02 -0.04 3.06 2.89 2dziA12 TYR 66 HB3 -0.20 0.02 0.05 -0.04 2.98 2.81 2dziA12 TYR 66 HD2 -0.03 0.04 -0.14 -0.04 7.15 6.98 2dziA12 TYR 66 HE2 -0.00 -0.09 -0.06 -0.04 6.85 6.66 2dziA12 SER 67 H -0.03 0.19 -0.76 -0.55 8.46 7.31 2dziA12 SER 67 HA -0.03 0.04 0.23 -0.75 4.49 3.99 2dziA12 SER 67 HB2 0.03 0.18 -0.21 -0.04 3.95 3.91 2dziA12 SER 67 HB3 0.02 -0.06 0.20 -0.04 3.93 4.04 2dziA12 ILE 68 H -0.11 0.29 -0.10 -0.55 8.25 7.79 2dziA12 ILE 68 HA -0.19 0.14 0.87 -0.75 4.18 4.24 2dziA12 ILE 68 HB -0.26 0.01 0.10 -0.04 1.89 1.70 2dziA12 ILE 68 HG12 -2.93 -0.01 -0.12 -0.04 1.49 -1.62 2dziA12 ILE 68 HG13 -0.69 0.11 -0.49 -0.04 1.21 0.11 2dziA12 ILE 68 HG23 -0.20 -0.01 -0.12 -0.04 0.93 0.55 2dziA12 ILE 68 HD13 -0.59 -0.03 -0.06 -0.04 0.88 0.16 2dziA12 GLY 69 H 0.02 0.16 0.05 -0.55 8.43 8.12 2dziA12 GLY 69 HA2 -0.00 0.02 0.42 -0.51 4.01 3.94 2dziA12 GLY 69 HA3 0.02 0.04 0.33 -0.51 4.01 3.88 2dziA12 PRO 70 HA 0.01 0.06 0.39 -0.51 4.44 4.39 2dziA12 PRO 70 HB2 0.01 0.01 0.13 -0.04 2.28 2.39 2dziA12 PRO 70 HB3 0.01 0.01 0.16 -0.04 2.02 2.15 2dziA12 PRO 70 HG2 0.02 0.07 -0.01 -0.04 2.03 2.07 2dziA12 PRO 70 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2dziA12 PRO 70 HD2 0.02 0.11 0.18 -0.04 3.68 3.94 2dziA12 PRO 70 HD3 0.01 0.10 0.16 -0.04 3.65 3.87 2dziA12 ASN 71 H 0.02 0.02 0.23 -0.55 8.53 8.25 2dziA12 ASN 71 HA 0.02 0.11 0.41 -0.75 4.76 4.55 2dziA12 ASN 71 HB2 0.02 -0.08 0.00 -0.04 2.88 2.78 2dziA12 ASN 71 HB3 0.02 0.11 0.03 -0.04 2.79 2.91 2dziA12 ASN 71 HD21 0.01 -0.04 0.06 -0.04 7.03 7.02 2dziA12 ASN 71 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 2dziA12 SER 72 H 0.04 0.08 -0.25 -0.55 8.46 7.79 2dziA12 SER 72 HA 0.10 0.15 0.81 -0.75 4.49 4.80 2dziA12 SER 72 HB2 0.07 0.00 -0.03 -0.04 3.95 3.95 2dziA12 SER 72 HB3 0.23 -0.06 -0.14 -0.04 3.93 3.92 2dziA12 LYS 73 H 0.07 0.18 0.17 -0.55 8.42 8.29 2dziA12 LYS 73 HA 0.03 0.17 0.97 -0.75 4.32 4.74 2dziA12 LYS 73 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 2dziA12 LYS 73 HB3 -0.01 -0.05 0.17 -0.04 1.79 1.85 2dziA12 LYS 73 HG2 -0.00 0.05 0.05 -0.04 1.46 1.52 2dziA12 LYS 73 HG3 0.01 0.06 0.14 -0.04 1.46 1.63 2dziA12 LYS 73 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2dziA12 LYS 73 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 2dziA12 LYS 73 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2dziA12 LYS 73 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2dziA12 LEU 74 H 0.04 0.26 0.07 -0.55 8.37 8.20 2dziA12 LEU 74 HA 0.08 0.21 0.86 -0.75 4.35 4.74 2dziA12 LEU 74 HB2 0.03 -0.04 -0.04 -0.04 1.64 1.55 2dziA12 LEU 74 HB3 0.03 -0.00 -0.04 -0.04 1.64 1.59 2dziA12 LEU 74 HG 0.10 0.00 -0.26 -0.04 1.64 1.44 2dziA12 LEU 74 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.76 2dziA12 LEU 74 HD23 0.10 -0.01 -0.17 -0.04 0.89 0.76 2dziA12 ASN 75 H 0.01 0.63 0.43 -0.55 8.53 9.06 2dziA12 ASN 75 HA -0.01 0.29 1.04 -0.75 4.76 5.33 2dziA12 ASN 75 HB2 -0.02 0.00 0.19 -0.04 2.88 3.01 2dziA12 ASN 75 HB3 -0.02 0.03 -0.03 -0.04 2.79 2.74 2dziA12 ASN 75 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 2dziA12 ASN 75 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.63 2dziA12 LEU 76 H -0.00 0.61 0.28 -0.55 8.37 8.70 2dziA12 LEU 76 HA -0.00 0.25 0.85 -0.75 4.35 4.69 2dziA12 LEU 76 HB2 -0.00 -0.01 -0.20 -0.04 1.64 1.39 2dziA12 LEU 76 HB3 -0.00 -0.12 0.03 -0.04 1.64 1.51 2dziA12 LEU 76 HG -0.00 0.03 -0.20 -0.04 1.64 1.42 2dziA12 LEU 76 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.73 2dziA12 LEU 76 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 2dziA12 VAL 77 H -0.00 0.49 0.39 -0.55 8.24 8.56 2dziA12 VAL 77 HA -0.00 0.11 0.96 -0.75 4.13 4.44 2dziA12 VAL 77 HB -0.00 0.05 0.03 -0.04 2.12 2.16 2dziA12 VAL 77 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 2dziA12 VAL 77 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.73 2dziA12 VAL 78 H -0.00 0.15 0.12 -0.55 8.24 7.96 2dziA12 VAL 78 HA -0.00 0.16 0.78 -0.75 4.13 4.31 2dziA12 VAL 78 HB -0.00 -0.02 0.09 -0.04 2.12 2.14 2dziA12 VAL 78 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 2dziA12 VAL 78 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.75 2dziA12 LYS 79 H -0.00 0.24 0.03 -0.55 8.42 8.14 2dziA12 LYS 79 HA -0.00 0.11 0.78 -0.75 4.32 4.46 2dziA12 LYS 79 HB2 0.00 0.03 0.19 -0.04 1.87 2.05 2dziA12 LYS 79 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 2dziA12 LYS 79 HG2 -0.00 -0.12 -0.17 -0.04 1.46 1.13 2dziA12 LYS 79 HG3 0.00 0.22 0.07 -0.04 1.46 1.71 2dziA12 LYS 79 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 2dziA12 LYS 79 HD3 0.00 -0.02 0.02 -0.04 1.68 1.63 2dziA12 LYS 79 HE2 -0.00 0.06 -0.29 -0.04 2.99 2.72 2dziA12 LYS 79 HE3 -0.00 -0.07 -0.17 -0.04 2.99 2.71 2dziA12 PRO 80 HA 0.00 0.03 0.38 -0.51 4.44 4.34 2dziA12 PRO 80 HB2 0.00 0.11 0.00 -0.04 2.28 2.35 2dziA12 PRO 80 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 2dziA12 PRO 80 HG2 0.00 0.04 0.02 -0.04 2.03 2.04 2dziA12 PRO 80 HG3 0.00 0.02 0.07 -0.04 2.03 2.07 2dziA12 PRO 80 HD2 0.00 0.09 0.22 -0.04 3.68 3.96 2dziA12 PRO 80 HD3 -0.00 0.17 0.22 -0.04 3.65 4.00 2dziA12 LEU 81 H 0.00 0.08 0.06 -0.55 8.37 7.96 2dziA12 LEU 81 HA 0.00 0.21 0.40 -0.75 4.35 4.21 2dziA12 LEU 81 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2dziA12 LEU 81 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 2dziA12 LEU 81 HG 0.00 0.01 0.04 -0.04 1.64 1.65 2dziA12 LEU 81 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2dziA12 LEU 81 HD23 0.00 0.00 0.05 -0.04 0.89 0.90