============================================================================= 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 7.803 -0.095 -5.907 -99.200 -91.000 TYR 66 0.840 1.802 -2.669 -10.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dziA19 GLY 1 HA2 0.00 -0.00 0.16 -0.51 4.01 3.66 2dziA19 GLY 1 HA3 0.00 -0.09 0.19 -0.51 4.01 3.60 2dziA19 SER 2 H 0.00 0.11 0.05 -0.55 8.46 8.07 2dziA19 SER 2 HA 0.00 -0.04 0.26 -0.75 4.49 3.96 2dziA19 SER 2 HB2 0.00 -0.00 -0.03 -0.04 3.95 3.88 2dziA19 SER 2 HB3 0.00 0.10 0.05 -0.04 3.93 4.04 2dziA19 SER 3 H 0.00 0.03 -0.40 -0.55 8.46 7.54 2dziA19 SER 3 HA 0.00 0.20 0.94 -0.75 4.49 4.88 2dziA19 SER 3 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 2dziA19 SER 3 HB3 0.00 0.20 -0.08 -0.04 3.93 4.01 2dziA19 GLY 4 H 0.00 0.32 -0.05 -0.55 8.43 8.15 2dziA19 GLY 4 HA2 -0.00 0.03 0.27 -0.51 4.01 3.80 2dziA19 GLY 4 HA3 -0.00 0.12 0.86 -0.51 4.01 4.48 2dziA19 SER 5 H -0.00 0.16 0.03 -0.55 8.46 8.11 2dziA19 SER 5 HA -0.00 0.04 0.29 -0.75 4.49 4.07 2dziA19 SER 5 HB2 0.00 0.13 -0.21 -0.04 3.95 3.83 2dziA19 SER 5 HB3 0.00 0.02 0.15 -0.04 3.93 4.05 2dziA19 SER 6 H -0.00 -0.04 -0.27 -0.55 8.46 7.61 2dziA19 SER 6 HA 0.00 0.23 0.70 -0.75 4.49 4.67 2dziA19 SER 6 HB2 -0.00 -0.07 -0.04 -0.04 3.95 3.81 2dziA19 SER 6 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2dziA19 GLY 7 H 0.00 0.23 0.06 -0.55 8.43 8.17 2dziA19 GLY 7 HA2 -0.00 -0.08 0.29 -0.51 4.01 3.71 2dziA19 GLY 7 HA3 -0.00 0.11 0.48 -0.51 4.01 4.08 2dziA19 MET 8 H -0.00 0.63 0.05 -0.55 8.47 8.61 2dziA19 MET 8 HA 0.00 0.11 0.76 -0.75 4.52 4.64 2dziA19 MET 8 HB2 0.00 -0.17 0.17 -0.04 2.15 2.11 2dziA19 MET 8 HB3 -0.00 0.01 -0.11 -0.04 2.03 1.89 2dziA19 MET 8 HG2 -0.01 -0.14 -0.23 -0.04 2.63 2.22 2dziA19 MET 8 HG3 -0.00 0.04 -0.27 -0.04 2.56 2.29 2dziA19 MET 8 HE3 -0.03 0.01 -0.14 -0.04 2.10 1.90 2dziA19 GLN 9 H 0.01 0.04 0.25 -0.55 8.47 8.22 2dziA19 GLN 9 HA 0.00 0.27 1.07 -0.75 4.36 4.95 2dziA19 GLN 9 HB2 0.01 0.01 0.03 -0.04 2.15 2.15 2dziA19 GLN 9 HB3 0.01 -0.06 0.15 -0.04 2.02 2.08 2dziA19 GLN 9 HG2 0.01 0.00 -0.26 -0.04 2.40 2.11 2dziA19 GLN 9 HG3 0.01 0.05 -0.03 -0.04 2.39 2.38 2dziA19 GLN 9 HE21 0.01 -0.01 -0.10 -0.04 6.97 6.82 2dziA19 GLN 9 HE22 0.01 0.01 -0.06 -0.04 7.69 7.60 2dziA19 LEU 10 H 0.01 0.66 0.41 -0.55 8.37 8.90 2dziA19 LEU 10 HA 0.02 0.24 1.01 -0.75 4.35 4.86 2dziA19 LEU 10 HB2 0.01 -0.01 0.09 -0.04 1.64 1.68 2dziA19 LEU 10 HB3 0.01 0.01 0.00 -0.04 1.64 1.63 2dziA19 LEU 10 HG -0.00 -0.06 -0.36 -0.04 1.64 1.18 2dziA19 LEU 10 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2dziA19 LEU 10 HD23 0.01 0.03 0.01 -0.04 0.89 0.89 2dziA19 THR 11 H 0.03 0.37 0.15 -0.55 8.28 8.28 2dziA19 THR 11 HA 0.01 0.24 1.06 -0.75 4.39 4.94 2dziA19 THR 11 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 2dziA19 THR 11 HG23 0.01 0.01 -0.22 -0.04 1.22 0.98 2dziA19 VAL 12 H 0.01 0.66 0.29 -0.55 8.24 8.65 2dziA19 VAL 12 HA 0.02 0.20 0.82 -0.75 4.13 4.41 2dziA19 VAL 12 HB 0.01 0.02 0.17 -0.04 2.12 2.28 2dziA19 VAL 12 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 2dziA19 VAL 12 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 2dziA19 LYS 13 H 0.01 0.63 0.34 -0.55 8.42 8.84 2dziA19 LYS 13 HA 0.00 0.19 1.04 -0.75 4.32 4.80 2dziA19 LYS 13 HB2 0.00 -0.01 -0.06 -0.04 1.87 1.76 2dziA19 LYS 13 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 2dziA19 LYS 13 HG2 -0.00 0.04 -0.07 -0.04 1.46 1.39 2dziA19 LYS 13 HG3 -0.00 -0.03 -0.08 -0.04 1.46 1.30 2dziA19 LYS 13 HD2 -0.01 -0.09 -0.21 -0.04 1.69 1.34 2dziA19 LYS 13 HD3 -0.00 0.24 -0.28 -0.04 1.68 1.60 2dziA19 LYS 13 HE2 -0.00 0.10 -0.06 -0.04 2.99 2.99 2dziA19 LYS 13 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2dziA19 ALA 14 H -0.00 0.80 0.27 -0.55 8.40 8.93 2dziA19 ALA 14 HA -0.00 0.15 0.79 -0.75 4.34 4.52 2dziA19 ALA 14 HB3 -0.00 0.07 0.04 -0.04 1.41 1.47 2dziA19 LEU 15 H -0.00 0.47 0.26 -0.55 8.37 8.56 2dziA19 LEU 15 HA -0.01 -0.04 0.35 -0.75 4.35 3.90 2dziA19 LEU 15 HB2 -0.01 0.07 0.21 -0.04 1.64 1.88 2dziA19 LEU 15 HB3 -0.01 0.01 0.18 -0.04 1.64 1.79 2dziA19 LEU 15 HG -0.01 -0.03 0.03 -0.04 1.64 1.60 2dziA19 LEU 15 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 2dziA19 LEU 15 HD23 -0.01 0.02 -0.17 -0.04 0.89 0.69 2dziA19 GLN 16 H -0.01 0.07 0.25 -0.55 8.47 8.24 2dziA19 GLN 16 HA -0.01 -0.01 0.38 -0.75 4.36 3.96 2dziA19 GLN 16 HB2 -0.00 0.17 -0.09 -0.04 2.15 2.18 2dziA19 GLN 16 HB3 -0.00 -0.01 0.23 -0.04 2.02 2.19 2dziA19 GLN 16 HG2 -0.01 -0.00 0.06 -0.04 2.40 2.41 2dziA19 GLN 16 HG3 -0.01 -0.05 -0.13 -0.04 2.39 2.17 2dziA19 GLN 16 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.90 2dziA19 GLN 16 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.64 2dziA19 GLY 17 H -0.00 0.53 -0.13 -0.55 8.43 8.27 2dziA19 GLY 17 HA2 -0.00 0.17 0.77 -0.51 4.01 4.43 2dziA19 GLY 17 HA3 -0.00 -0.08 0.23 -0.51 4.01 3.64 2dziA19 ARG 18 H -0.00 0.09 0.13 -0.55 8.46 8.13 2dziA19 ARG 18 HA -0.00 0.22 0.87 -0.75 4.34 4.68 2dziA19 ARG 18 HB2 -0.00 -0.00 0.07 -0.04 1.90 1.93 2dziA19 ARG 18 HB3 0.00 0.03 0.18 -0.04 1.80 1.97 2dziA19 ARG 18 HG2 -0.00 0.03 0.01 -0.04 1.67 1.67 2dziA19 ARG 18 HG3 -0.00 -0.05 -0.11 -0.04 1.67 1.47 2dziA19 ARG 18 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 2dziA19 ARG 18 HD3 -0.00 0.03 0.02 -0.04 3.22 3.24 2dziA19 GLU 19 H 0.00 0.24 0.25 -0.55 8.60 8.54 2dziA19 GLU 19 HA 0.00 0.27 0.84 -0.75 4.29 4.65 2dziA19 GLU 19 HB2 0.00 0.01 0.02 -0.04 2.09 2.08 2dziA19 GLU 19 HB3 0.00 -0.05 -0.06 -0.04 1.99 1.84 2dziA19 GLU 19 HG2 0.00 -0.05 -0.04 -0.04 2.34 2.21 2dziA19 GLU 19 HG3 0.00 -0.01 -0.19 -0.04 2.34 2.10 2dziA19 CYS 20 H 0.00 0.51 0.30 -0.55 8.50 8.76 2dziA19 CYS 20 HA 0.00 0.07 0.63 -0.75 4.58 4.53 2dziA19 CYS 20 HB2 0.00 0.04 -0.34 -0.04 2.97 2.63 2dziA19 CYS 20 HB3 0.00 -0.04 -0.05 -0.04 2.97 2.84 2dziA19 SER 21 H 0.00 0.16 0.19 -0.55 8.46 8.27 2dziA19 SER 21 HA 0.01 0.28 1.07 -0.75 4.49 5.10 2dziA19 SER 21 HB2 0.01 0.02 0.02 -0.04 3.95 3.95 2dziA19 SER 21 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 2dziA19 LEU 22 H 0.01 0.60 0.40 -0.55 8.37 8.84 2dziA19 LEU 22 HA 0.00 0.13 0.76 -0.75 4.35 4.49 2dziA19 LEU 22 HB2 0.00 0.01 -0.05 -0.04 1.64 1.55 2dziA19 LEU 22 HB3 0.00 0.02 -0.10 -0.04 1.64 1.52 2dziA19 LEU 22 HG 0.00 0.21 -0.20 -0.04 1.64 1.62 2dziA19 LEU 22 HD13 0.00 -0.02 -0.25 -0.04 0.93 0.62 2dziA19 LEU 22 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2dziA19 GLN 23 H 0.00 0.18 0.14 -0.55 8.47 8.25 2dziA19 GLN 23 HA 0.00 0.18 0.98 -0.75 4.36 4.77 2dziA19 GLN 23 HB2 0.00 0.05 -0.05 -0.04 2.15 2.12 2dziA19 GLN 23 HB3 0.00 -0.02 0.01 -0.04 2.02 1.97 2dziA19 GLN 23 HG2 0.00 -0.06 0.19 -0.04 2.40 2.50 2dziA19 GLN 23 HG3 0.00 0.01 0.06 -0.04 2.39 2.42 2dziA19 GLN 23 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 2dziA19 GLN 23 HE22 0.00 0.02 0.01 -0.04 7.69 7.67 2dziA19 VAL 24 H -0.00 0.73 0.38 -0.55 8.24 8.81 2dziA19 VAL 24 HA -0.00 0.14 0.72 -0.75 4.13 4.24 2dziA19 VAL 24 HB -0.00 -0.01 0.02 -0.04 2.12 2.09 2dziA19 VAL 24 HG13 -0.00 -0.00 -0.32 -0.04 0.97 0.61 2dziA19 VAL 24 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.80 2dziA19 PRO 25 HA -0.00 -0.03 0.54 -0.51 4.44 4.44 2dziA19 PRO 25 HB2 -0.00 -0.17 0.01 -0.04 2.28 2.08 2dziA19 PRO 25 HB3 -0.00 0.17 0.14 -0.04 2.02 2.30 2dziA19 PRO 25 HG2 -0.00 -0.06 -0.08 -0.04 2.03 1.85 2dziA19 PRO 25 HG3 -0.00 0.10 0.03 -0.04 2.03 2.12 2dziA19 PRO 25 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 2dziA19 PRO 25 HD3 -0.00 0.23 0.17 -0.04 3.65 4.01 2dziA19 GLU 26 H -0.01 0.15 0.13 -0.55 8.60 8.32 2dziA19 GLU 26 HA -0.02 0.24 0.48 -0.75 4.29 4.24 2dziA19 GLU 26 HB2 -0.01 0.10 0.03 -0.04 2.09 2.16 2dziA19 GLU 26 HB3 -0.01 0.03 0.03 -0.04 1.99 2.01 2dziA19 GLU 26 HG2 -0.01 -0.07 0.10 -0.04 2.34 2.32 2dziA19 GLU 26 HG3 -0.01 0.01 -0.10 -0.04 2.34 2.20 2dziA19 ASP 27 H -0.01 0.05 -0.12 -0.55 8.40 7.78 2dziA19 ASP 27 HA -0.01 0.11 0.67 -0.75 4.63 4.64 2dziA19 ASP 27 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.73 2dziA19 ASP 27 HB3 -0.01 0.04 0.16 -0.04 2.70 2.85 2dziA19 GLU 28 H -0.01 0.24 -0.91 -0.55 8.60 7.38 2dziA19 GLU 28 HA -0.00 0.05 0.48 -0.75 4.29 4.07 2dziA19 GLU 28 HB2 -0.01 0.09 -0.03 -0.04 2.09 2.10 2dziA19 GLU 28 HB3 -0.01 0.02 -0.09 -0.04 1.99 1.88 2dziA19 GLU 28 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.25 2dziA19 GLU 28 HG3 -0.00 0.03 -0.09 -0.04 2.34 2.24 2dziA19 LEU 29 H 0.00 0.10 0.19 -0.55 8.37 8.11 2dziA19 LEU 29 HA 0.01 0.21 0.59 -0.75 4.35 4.41 2dziA19 LEU 29 HB2 0.00 -0.24 0.19 -0.04 1.64 1.55 2dziA19 LEU 29 HB3 0.01 0.21 0.20 -0.04 1.64 2.02 2dziA19 LEU 29 HG 0.00 -0.04 0.18 -0.04 1.64 1.73 2dziA19 LEU 29 HD13 0.00 -0.00 0.07 -0.04 0.93 0.96 2dziA19 LEU 29 HD23 0.00 0.05 0.03 -0.04 0.89 0.93 2dziA19 VAL 30 H 0.02 0.81 0.34 -0.55 8.24 8.87 2dziA19 VAL 30 HA 0.00 -0.00 0.28 -0.75 4.13 3.66 2dziA19 VAL 30 HB 0.03 0.25 -0.14 -0.04 2.12 2.22 2dziA19 VAL 30 HG13 -0.00 -0.06 -0.44 -0.04 0.97 0.42 2dziA19 VAL 30 HG23 0.06 -0.07 -0.39 -0.04 0.95 0.51 2dziA19 SER 31 H 0.01 0.40 -0.17 -0.55 8.46 8.16 2dziA19 SER 31 HA 0.01 0.05 0.49 -0.75 4.49 4.29 2dziA19 SER 31 HB2 0.01 -0.00 0.01 -0.04 3.95 3.92 2dziA19 SER 31 HB3 0.01 0.06 -0.05 -0.04 3.93 3.90 2dziA19 THR 32 H 0.00 0.18 -0.17 -0.55 8.28 7.74 2dziA19 THR 32 HA 0.00 0.09 0.55 -0.75 4.39 4.27 2dziA19 THR 32 HB 0.00 0.05 0.08 -0.04 4.32 4.41 2dziA19 THR 32 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 2dziA19 LEU 33 H -0.00 0.48 -0.25 -0.55 8.37 8.06 2dziA19 LEU 33 HA -0.00 0.06 0.35 -0.75 4.35 4.01 2dziA19 LEU 33 HB2 -0.01 0.06 -0.01 -0.04 1.64 1.63 2dziA19 LEU 33 HB3 -0.01 -0.01 -0.09 -0.04 1.64 1.49 2dziA19 LEU 33 HG -0.00 -0.01 -0.23 -0.04 1.64 1.35 2dziA19 LEU 33 HD13 -0.01 -0.02 -0.44 -0.04 0.93 0.42 2dziA19 LEU 33 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2dziA19 LYS 34 H -0.00 0.24 -0.49 -0.55 8.42 7.62 2dziA19 LYS 34 HA -0.00 0.11 0.52 -0.75 4.32 4.19 2dziA19 LYS 34 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 2dziA19 LYS 34 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.74 2dziA19 LYS 34 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.35 2dziA19 LYS 34 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 2dziA19 LYS 34 HD2 0.00 0.10 -0.08 -0.04 1.69 1.67 2dziA19 LYS 34 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2dziA19 LYS 34 HE2 -0.01 -0.09 0.03 -0.04 2.99 2.88 2dziA19 LYS 34 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.78 2dziA19 GLN 35 H 0.00 0.42 -0.01 -0.55 8.47 8.33 2dziA19 GLN 35 HA 0.00 -0.00 0.36 -0.75 4.36 3.96 2dziA19 GLN 35 HB2 0.00 0.04 0.16 -0.04 2.15 2.31 2dziA19 GLN 35 HB3 0.00 0.00 0.01 -0.04 2.02 1.99 2dziA19 GLN 35 HG2 0.00 -0.06 0.08 -0.04 2.40 2.38 2dziA19 GLN 35 HG3 0.00 0.27 0.19 -0.04 2.39 2.81 2dziA19 GLN 35 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2dziA19 GLN 35 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2dziA19 LEU 36 H 0.00 0.38 -0.40 -0.55 8.37 7.80 2dziA19 LEU 36 HA 0.00 0.01 0.32 -0.75 4.35 3.92 2dziA19 LEU 36 HB2 -0.00 0.10 -0.02 -0.04 1.64 1.68 2dziA19 LEU 36 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.53 2dziA19 LEU 36 HG 0.00 0.12 0.10 -0.04 1.64 1.82 2dziA19 LEU 36 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 2dziA19 LEU 36 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2dziA19 VAL 37 H 0.00 0.31 -0.33 -0.55 8.24 7.66 2dziA19 VAL 37 HA 0.00 0.01 0.41 -0.75 4.13 3.79 2dziA19 VAL 37 HB 0.00 0.13 0.07 -0.04 2.12 2.29 2dziA19 VAL 37 HG13 0.00 -0.04 -0.14 -0.04 0.97 0.75 2dziA19 VAL 37 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 2dziA19 SER 38 H 0.00 0.57 -0.12 -0.55 8.46 8.37 2dziA19 SER 38 HA 0.00 0.06 0.31 -0.75 4.49 4.11 2dziA19 SER 38 HB2 0.00 -0.14 0.08 -0.04 3.95 3.85 2dziA19 SER 38 HB3 0.00 0.12 0.20 -0.04 3.93 4.21 2dziA19 GLU 39 H 0.00 0.45 -0.39 -0.55 8.60 8.12 2dziA19 GLU 39 HA 0.00 0.03 0.48 -0.75 4.29 4.05 2dziA19 GLU 39 HB2 0.00 0.16 0.12 -0.04 2.09 2.32 2dziA19 GLU 39 HB3 0.00 -0.03 0.01 -0.04 1.99 1.92 2dziA19 GLU 39 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.27 2dziA19 GLU 39 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.25 2dziA19 LYS 40 H 0.00 0.35 -0.05 -0.55 8.42 8.16 2dziA19 LYS 40 HA 0.00 -0.00 0.41 -0.75 4.32 3.98 2dziA19 LYS 40 HB2 0.00 0.09 0.26 -0.04 1.87 2.18 2dziA19 LYS 40 HB3 0.00 -0.04 -0.00 -0.04 1.79 1.71 2dziA19 LYS 40 HG2 0.00 0.12 0.09 -0.04 1.46 1.63 2dziA19 LYS 40 HG3 0.00 -0.05 -0.05 -0.04 1.46 1.32 2dziA19 LYS 40 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2dziA19 LYS 40 HD3 0.00 0.00 0.08 -0.04 1.68 1.73 2dziA19 LYS 40 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 2dziA19 LYS 40 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 2dziA19 LEU 41 H 0.00 0.57 -0.12 -0.55 8.37 8.27 2dziA19 LEU 41 HA 0.00 0.15 0.67 -0.75 4.35 4.42 2dziA19 LEU 41 HB2 0.00 0.01 -0.04 -0.04 1.64 1.57 2dziA19 LEU 41 HB3 0.00 -0.02 0.09 -0.04 1.64 1.66 2dziA19 LEU 41 HG 0.00 -0.03 -0.16 -0.04 1.64 1.41 2dziA19 LEU 41 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.71 2dziA19 LEU 41 HD23 0.00 0.02 -0.09 -0.04 0.89 0.77 2dziA19 ASN 42 H 0.00 0.32 -0.89 -0.55 8.53 7.41 2dziA19 ASN 42 HA 0.00 0.01 0.35 -0.75 4.76 4.37 2dziA19 ASN 42 HB2 0.00 0.05 -0.21 -0.04 2.88 2.68 2dziA19 ASN 42 HB3 0.00 -0.10 0.20 -0.04 2.79 2.85 2dziA19 ASN 42 HD21 0.00 -0.06 0.06 -0.04 7.03 6.99 2dziA19 ASN 42 HD22 0.00 -0.05 0.04 -0.04 7.74 7.70 2dziA19 VAL 43 H 0.00 0.31 -0.35 -0.55 8.24 7.65 2dziA19 VAL 43 HA 0.00 0.19 0.91 -0.75 4.13 4.48 2dziA19 VAL 43 HB 0.00 -0.11 -0.09 -0.04 2.12 1.88 2dziA19 VAL 43 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 2dziA19 VAL 43 HG23 0.00 0.00 -0.14 -0.04 0.95 0.77 2dziA19 PRO 44 HA 0.00 0.04 0.43 -0.51 4.44 4.41 2dziA19 PRO 44 HB2 0.00 -0.09 -0.01 -0.04 2.28 2.14 2dziA19 PRO 44 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 2dziA19 PRO 44 HG2 0.00 -0.03 0.12 -0.04 2.03 2.07 2dziA19 PRO 44 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2dziA19 PRO 44 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 2dziA19 PRO 44 HD3 0.00 0.26 0.20 -0.04 3.65 4.06 2dziA19 VAL 45 H 0.00 0.16 0.18 -0.55 8.24 8.02 2dziA19 VAL 45 HA 0.00 0.15 0.32 -0.75 4.13 3.85 2dziA19 VAL 45 HB 0.00 -0.07 0.09 -0.04 2.12 2.10 2dziA19 VAL 45 HG13 0.00 0.03 -0.06 -0.04 0.97 0.90 2dziA19 VAL 45 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 2dziA19 ARG 46 H 0.00 0.00 -0.20 -0.55 8.46 7.72 2dziA19 ARG 46 HA 0.00 0.02 0.26 -0.75 4.34 3.87 2dziA19 ARG 46 HB2 0.00 0.04 0.03 -0.04 1.90 1.93 2dziA19 ARG 46 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 2dziA19 ARG 46 HG2 0.00 -0.10 -0.07 -0.04 1.67 1.46 2dziA19 ARG 46 HG3 0.00 0.13 -0.26 -0.04 1.67 1.50 2dziA19 ARG 46 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 2dziA19 ARG 46 HD3 0.00 0.03 -0.08 -0.04 3.22 3.12 2dziA19 GLN 47 H 0.00 0.21 -0.86 -0.55 8.47 7.28 2dziA19 GLN 47 HA 0.00 0.12 0.75 -0.75 4.36 4.47 2dziA19 GLN 47 HB2 0.00 0.10 0.17 -0.04 2.15 2.38 2dziA19 GLN 47 HB3 0.00 -0.06 0.05 -0.04 2.02 1.97 2dziA19 GLN 47 HG2 0.00 0.14 -0.09 -0.04 2.40 2.42 2dziA19 GLN 47 HG3 0.00 -0.14 -0.12 -0.04 2.39 2.09 2dziA19 GLN 47 HE21 -0.00 0.23 0.01 -0.04 6.97 7.17 2dziA19 GLN 47 HE22 0.00 -0.07 -0.02 -0.04 7.69 7.56 2dziA19 GLN 48 H 0.00 0.25 0.08 -0.55 8.47 8.26 2dziA19 GLN 48 HA -0.00 0.25 0.50 -0.75 4.36 4.35 2dziA19 GLN 48 HB2 -0.00 -0.07 -0.10 -0.04 2.15 1.94 2dziA19 GLN 48 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.92 2dziA19 GLN 48 HG2 0.00 0.11 -0.27 -0.04 2.40 2.20 2dziA19 GLN 48 HG3 -0.00 -0.03 -0.08 -0.04 2.39 2.24 2dziA19 GLN 48 HE21 0.00 -0.02 -0.41 -0.04 6.97 6.50 2dziA19 GLN 48 HE22 0.00 0.01 -0.21 -0.04 7.69 7.46 2dziA19 ARG 49 H -0.00 0.29 0.40 -0.55 8.46 8.60 2dziA19 ARG 49 HA -0.00 0.14 0.95 -0.75 4.34 4.68 2dziA19 ARG 49 HB2 -0.00 0.20 -0.06 -0.04 1.90 1.99 2dziA19 ARG 49 HB3 -0.00 -0.11 0.09 -0.04 1.80 1.74 2dziA19 ARG 49 HG2 -0.01 0.11 -0.13 -0.04 1.67 1.60 2dziA19 ARG 49 HG3 -0.00 -0.03 0.08 -0.04 1.67 1.68 2dziA19 ARG 49 HD2 0.00 0.05 -0.03 -0.04 3.22 3.21 2dziA19 ARG 49 HD3 -0.00 -0.06 -0.06 -0.04 3.22 3.06 2dziA19 LEU 50 H -0.01 0.13 0.14 -0.55 8.37 8.08 2dziA19 LEU 50 HA -0.00 0.37 0.80 -0.75 4.35 4.76 2dziA19 LEU 50 HB2 -0.03 -0.05 0.03 -0.04 1.64 1.55 2dziA19 LEU 50 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2dziA19 LEU 50 HG -0.01 -0.01 -0.09 -0.04 1.64 1.50 2dziA19 LEU 50 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.70 2dziA19 LEU 50 HD23 0.00 0.02 -0.22 -0.04 0.89 0.65 2dziA19 LEU 51 H 0.01 0.34 0.40 -0.55 8.37 8.57 2dziA19 LEU 51 HA -0.01 0.28 0.90 -0.75 4.35 4.76 2dziA19 LEU 51 HB2 -0.01 0.01 0.03 -0.04 1.64 1.63 2dziA19 LEU 51 HB3 -0.01 -0.15 -0.06 -0.04 1.64 1.38 2dziA19 LEU 51 HG -0.01 0.09 -0.57 -0.04 1.64 1.11 2dziA19 LEU 51 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2dziA19 LEU 51 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.69 2dziA19 PHE 52 H 0.05 0.56 0.25 -0.55 8.34 8.64 2dziA19 PHE 52 HA -0.05 0.18 1.02 -0.75 4.62 5.02 2dziA19 PHE 52 HB2 -0.12 -0.02 -0.13 -0.04 3.15 2.84 2dziA19 PHE 52 HB3 -0.12 0.04 0.10 -0.04 3.06 3.04 2dziA19 PHE 52 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.13 2dziA19 PHE 52 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 2dziA19 PHE 52 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 2dziA19 LYS 53 H -0.40 0.23 0.13 -0.55 8.42 7.84 2dziA19 LYS 53 HA -0.20 0.04 0.33 -0.75 4.32 3.74 2dziA19 LYS 53 HB2 -0.15 0.11 -0.27 -0.04 1.87 1.52 2dziA19 LYS 53 HB3 -0.10 0.03 0.22 -0.04 1.79 1.90 2dziA19 LYS 53 HG2 -0.32 -0.01 0.09 -0.04 1.46 1.19 2dziA19 LYS 53 HG3 -0.79 0.00 -0.02 -0.04 1.46 0.61 2dziA19 LYS 53 HD2 -0.06 0.03 0.01 -0.04 1.69 1.63 2dziA19 LYS 53 HD3 -0.10 -0.01 0.04 -0.04 1.68 1.57 2dziA19 LYS 53 HE2 -0.13 0.03 0.01 -0.04 2.99 2.86 2dziA19 LYS 53 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 2dziA19 GLY 54 H -0.06 -0.03 -0.44 -0.55 8.43 7.36 2dziA19 GLY 54 HA2 -0.02 -0.02 0.19 -0.51 4.01 3.65 2dziA19 GLY 54 HA3 -0.02 0.13 0.49 -0.51 4.01 4.10 2dziA19 LYS 55 H 0.01 -0.01 -0.22 -0.55 8.42 7.65 2dziA19 LYS 55 HA 0.04 0.17 0.95 -0.75 4.32 4.72 2dziA19 LYS 55 HB2 0.10 0.19 -0.06 -0.04 1.87 2.06 2dziA19 LYS 55 HB3 0.02 -0.13 0.06 -0.04 1.79 1.70 2dziA19 LYS 55 HG2 0.17 -0.02 -0.14 -0.04 1.46 1.43 2dziA19 LYS 55 HG3 0.12 0.01 0.04 -0.04 1.46 1.59 2dziA19 LYS 55 HD2 0.26 0.03 -0.04 -0.04 1.69 1.90 2dziA19 LYS 55 HD3 0.35 -0.04 -0.04 -0.04 1.68 1.92 2dziA19 LYS 55 HE2 0.14 -0.02 -0.02 -0.04 2.99 3.04 2dziA19 LYS 55 HE3 0.11 -0.02 -0.02 -0.04 2.99 3.03 2dziA19 ALA 56 H 0.03 0.20 0.09 -0.55 8.40 8.17 2dziA19 ALA 56 HA -0.03 0.13 0.65 -0.75 4.34 4.34 2dziA19 ALA 56 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2dziA19 LEU 57 H -0.10 0.30 0.23 -0.55 8.37 8.25 2dziA19 LEU 57 HA -0.27 0.08 0.48 -0.75 4.35 3.89 2dziA19 LEU 57 HB2 -0.11 0.00 -0.09 -0.04 1.64 1.41 2dziA19 LEU 57 HB3 -0.21 -0.04 -0.11 -0.04 1.64 1.24 2dziA19 LEU 57 HG -0.18 0.10 -0.08 -0.04 1.64 1.44 2dziA19 LEU 57 HD13 -0.17 -0.01 -0.18 -0.04 0.93 0.53 2dziA19 LEU 57 HD23 -0.97 0.03 -0.20 -0.04 0.89 -0.28 2dziA19 ALA 58 H 0.21 0.15 0.06 -0.55 8.40 8.26 2dziA19 ALA 58 HA 0.05 0.23 0.89 -0.75 4.34 4.75 2dziA19 ALA 58 HB3 0.09 -0.01 0.08 -0.04 1.41 1.52 2dziA19 ASP 59 H 0.02 0.29 0.06 -0.55 8.40 8.22 2dziA19 ASP 59 HA 0.02 0.02 -0.06 -0.75 4.63 3.85 2dziA19 ASP 59 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 2dziA19 ASP 59 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 2dziA19 GLY 60 H 0.03 0.01 -0.42 -0.55 8.43 7.50 2dziA19 GLY 60 HA2 0.01 0.02 0.46 -0.51 4.01 3.99 2dziA19 GLY 60 HA3 0.02 -0.00 0.28 -0.51 4.01 3.79 2dziA19 LYS 61 H 0.05 -0.01 -0.07 -0.55 8.42 7.84 2dziA19 LYS 61 HA 0.01 0.04 0.39 -0.75 4.32 4.01 2dziA19 LYS 61 HB2 0.20 -0.02 0.13 -0.04 1.87 2.14 2dziA19 LYS 61 HB3 0.05 -0.04 0.18 -0.04 1.79 1.94 2dziA19 LYS 61 HG2 -0.01 0.02 0.06 -0.04 1.46 1.48 2dziA19 LYS 61 HG3 0.06 -0.06 0.10 -0.04 1.46 1.51 2dziA19 LYS 61 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 2dziA19 LYS 61 HD3 -0.24 0.02 0.03 -0.04 1.68 1.45 2dziA19 LYS 61 HE2 -0.11 0.05 0.00 -0.04 2.99 2.89 2dziA19 LYS 61 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 2dziA19 ARG 62 H 0.03 0.15 0.20 -0.55 8.46 8.28 2dziA19 ARG 62 HA 0.04 0.18 0.95 -0.75 4.34 4.76 2dziA19 ARG 62 HB2 0.00 -0.11 0.03 -0.04 1.90 1.79 2dziA19 ARG 62 HB3 0.01 0.06 -0.02 -0.04 1.80 1.81 2dziA19 ARG 62 HG2 0.01 0.02 -0.24 -0.04 1.67 1.42 2dziA19 ARG 62 HG3 0.01 0.03 -0.42 -0.04 1.67 1.24 2dziA19 ARG 62 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 2dziA19 ARG 62 HD3 -0.00 0.11 -0.09 -0.04 3.22 3.20 2dziA19 LEU 63 H 0.02 0.44 0.14 -0.55 8.37 8.42 2dziA19 LEU 63 HA 0.04 0.05 0.39 -0.75 4.35 4.07 2dziA19 LEU 63 HB2 -0.03 0.12 0.17 -0.04 1.64 1.85 2dziA19 LEU 63 HB3 -0.10 0.12 0.02 -0.04 1.64 1.64 2dziA19 LEU 63 HG -0.03 -0.04 -0.04 -0.04 1.64 1.49 2dziA19 LEU 63 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.78 2dziA19 LEU 63 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.62 2dziA19 SER 64 H -0.00 0.19 -0.01 -0.55 8.46 8.09 2dziA19 SER 64 HA -0.02 0.15 0.32 -0.75 4.49 4.18 2dziA19 SER 64 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.87 2dziA19 SER 64 HB3 -0.02 0.01 -0.11 -0.04 3.93 3.77 2dziA19 ASP 65 H -0.01 0.06 -0.44 -0.55 8.40 7.47 2dziA19 ASP 65 HA -0.07 0.07 0.39 -0.75 4.63 4.26 2dziA19 ASP 65 HB2 -0.08 -0.07 0.11 -0.04 2.71 2.63 2dziA19 ASP 65 HB3 -0.16 0.15 0.14 -0.04 2.70 2.78 2dziA19 TYR 66 H 0.07 0.30 -0.33 -0.55 8.29 7.78 2dziA19 TYR 66 HA -0.03 0.09 0.49 -0.75 4.56 4.36 2dziA19 TYR 66 HB2 -0.15 0.09 0.11 -0.04 3.06 3.07 2dziA19 TYR 66 HB3 -0.11 -0.00 0.11 -0.04 2.98 2.94 2dziA19 TYR 66 HD2 -0.02 0.12 -0.04 -0.04 7.15 7.17 2dziA19 TYR 66 HE2 0.00 -0.06 -0.07 -0.04 6.85 6.68 2dziA19 SER 67 H -0.01 0.31 -0.96 -0.55 8.46 7.25 2dziA19 SER 67 HA -0.01 0.04 0.25 -0.75 4.49 4.03 2dziA19 SER 67 HB2 0.05 0.18 -0.07 -0.04 3.95 4.07 2dziA19 SER 67 HB3 0.03 -0.08 0.19 -0.04 3.93 4.02 2dziA19 ILE 68 H -0.06 0.32 -0.29 -0.55 8.25 7.67 2dziA19 ILE 68 HA -0.14 0.13 0.82 -0.75 4.18 4.24 2dziA19 ILE 68 HB -0.26 -0.07 0.02 -0.04 1.89 1.54 2dziA19 ILE 68 HG12 -1.71 0.00 -0.12 -0.04 1.49 -0.38 2dziA19 ILE 68 HG13 -0.35 0.17 -0.39 -0.04 1.21 0.60 2dziA19 ILE 68 HG23 -0.44 0.05 -0.17 -0.04 0.93 0.32 2dziA19 ILE 68 HD13 -0.90 -0.05 -0.06 -0.04 0.88 -0.18 2dziA19 GLY 69 H -0.01 0.17 0.04 -0.55 8.43 8.08 2dziA19 GLY 69 HA2 -0.02 0.04 0.49 -0.51 4.01 4.02 2dziA19 GLY 69 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 2dziA19 PRO 70 HA 0.00 0.07 0.39 -0.51 4.44 4.39 2dziA19 PRO 70 HB2 0.01 0.00 0.14 -0.04 2.28 2.39 2dziA19 PRO 70 HB3 0.00 0.02 0.17 -0.04 2.02 2.17 2dziA19 PRO 70 HG2 0.01 0.07 -0.01 -0.04 2.03 2.06 2dziA19 PRO 70 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2dziA19 PRO 70 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 2dziA19 PRO 70 HD3 0.00 0.09 0.15 -0.04 3.65 3.86 2dziA19 ASN 71 H 0.01 0.02 0.25 -0.55 8.53 8.26 2dziA19 ASN 71 HA 0.02 0.09 0.40 -0.75 4.76 4.52 2dziA19 ASN 71 HB2 0.03 0.10 -0.14 -0.04 2.88 2.83 2dziA19 ASN 71 HB3 0.02 -0.01 0.20 -0.04 2.79 2.96 2dziA19 ASN 71 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2dziA19 ASN 71 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2dziA19 SER 72 H 0.04 0.13 -0.23 -0.55 8.46 7.85 2dziA19 SER 72 HA 0.13 0.15 0.91 -0.75 4.49 4.92 2dziA19 SER 72 HB2 0.02 0.05 -0.02 -0.04 3.95 3.95 2dziA19 SER 72 HB3 0.15 -0.07 -0.14 -0.04 3.93 3.83 2dziA19 LYS 73 H 0.12 0.20 0.16 -0.55 8.42 8.35 2dziA19 LYS 73 HA 0.06 0.10 0.98 -0.75 4.32 4.70 2dziA19 LYS 73 HB2 0.02 -0.04 0.19 -0.04 1.87 1.99 2dziA19 LYS 73 HB3 0.02 0.09 0.08 -0.04 1.79 1.94 2dziA19 LYS 73 HG2 0.03 -0.07 -0.09 -0.04 1.46 1.30 2dziA19 LYS 73 HG3 0.03 0.03 -0.03 -0.04 1.46 1.45 2dziA19 LYS 73 HD2 0.01 0.04 -0.03 -0.04 1.69 1.66 2dziA19 LYS 73 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2dziA19 LYS 73 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 2dziA19 LYS 73 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2dziA19 LEU 74 H 0.06 0.26 0.21 -0.55 8.37 8.35 2dziA19 LEU 74 HA 0.15 0.22 0.92 -0.75 4.35 4.88 2dziA19 LEU 74 HB2 0.04 -0.03 0.01 -0.04 1.64 1.63 2dziA19 LEU 74 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 2dziA19 LEU 74 HG 0.10 0.01 -0.24 -0.04 1.64 1.47 2dziA19 LEU 74 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2dziA19 LEU 74 HD23 0.13 0.05 -0.17 -0.04 0.89 0.86 2dziA19 ASN 75 H 0.04 0.68 0.46 -0.55 8.53 9.15 2dziA19 ASN 75 HA -0.00 0.29 1.00 -0.75 4.76 5.30 2dziA19 ASN 75 HB2 -0.01 -0.04 0.17 -0.04 2.88 2.96 2dziA19 ASN 75 HB3 -0.01 0.02 -0.03 -0.04 2.79 2.73 2dziA19 ASN 75 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 2dziA19 ASN 75 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 2dziA19 LEU 76 H -0.00 0.67 0.32 -0.55 8.37 8.81 2dziA19 LEU 76 HA -0.00 0.40 0.94 -0.75 4.35 4.94 2dziA19 LEU 76 HB2 0.00 -0.04 -0.23 -0.04 1.64 1.33 2dziA19 LEU 76 HB3 -0.00 -0.09 -0.08 -0.04 1.64 1.44 2dziA19 LEU 76 HG -0.00 0.04 -0.17 -0.04 1.64 1.47 2dziA19 LEU 76 HD13 0.00 -0.01 -0.28 -0.04 0.93 0.60 2dziA19 LEU 76 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.65 2dziA19 VAL 77 H -0.00 0.58 0.37 -0.55 8.24 8.64 2dziA19 VAL 77 HA -0.00 0.11 0.96 -0.75 4.13 4.45 2dziA19 VAL 77 HB -0.00 0.02 0.07 -0.04 2.12 2.17 2dziA19 VAL 77 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 2dziA19 VAL 77 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 2dziA19 VAL 78 H -0.00 0.16 0.11 -0.55 8.24 7.97 2dziA19 VAL 78 HA -0.00 0.13 0.74 -0.75 4.13 4.24 2dziA19 VAL 78 HB -0.00 -0.02 -0.04 -0.04 2.12 2.02 2dziA19 VAL 78 HG13 -0.00 -0.00 0.08 -0.04 0.97 1.01 2dziA19 VAL 78 HG23 -0.00 0.03 -0.16 -0.04 0.95 0.78 2dziA19 LYS 79 H -0.00 0.22 0.02 -0.55 8.42 8.10 2dziA19 LYS 79 HA -0.00 0.12 0.77 -0.75 4.32 4.46 2dziA19 LYS 79 HB2 0.00 0.08 0.21 -0.04 1.87 2.12 2dziA19 LYS 79 HB3 0.00 0.08 0.05 -0.04 1.79 1.88 2dziA19 LYS 79 HG2 -0.00 -0.09 -0.17 -0.04 1.46 1.16 2dziA19 LYS 79 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 2dziA19 LYS 79 HD2 0.00 0.03 0.05 -0.04 1.69 1.74 2dziA19 LYS 79 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.53 2dziA19 LYS 79 HE2 0.00 0.09 0.03 -0.04 2.99 3.07 2dziA19 LYS 79 HE3 0.00 -0.06 0.01 -0.04 2.99 2.91 2dziA19 PRO 80 HA -0.00 0.02 0.38 -0.51 4.44 4.33 2dziA19 PRO 80 HB2 0.00 0.09 -0.01 -0.04 2.28 2.32 2dziA19 PRO 80 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 2dziA19 PRO 80 HG2 0.00 0.07 0.03 -0.04 2.03 2.09 2dziA19 PRO 80 HG3 0.00 0.01 0.07 -0.04 2.03 2.06 2dziA19 PRO 80 HD2 0.00 0.08 0.23 -0.04 3.68 3.94 2dziA19 PRO 80 HD3 -0.00 0.18 0.22 -0.04 3.65 4.01 2dziA19 LEU 81 H 0.00 0.05 0.06 -0.55 8.37 7.93 2dziA19 LEU 81 HA 0.00 0.13 0.17 -0.75 4.35 3.89 2dziA19 LEU 81 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2dziA19 LEU 81 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 2dziA19 LEU 81 HG 0.00 0.01 0.01 -0.04 1.64 1.62 2dziA19 LEU 81 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2dziA19 LEU 81 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89