============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 19 0.900 137.088 -54.083-122.386 -99.200 -91.000 HIS 33 0.900 133.836 -65.305-135.817 -99.200 -91.000 PHE 52 1.000 138.522 -58.821-120.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df2Y1 ALA 1 HA -0.00 -0.03 0.15 -0.75 4.34 3.71 3df2Y1 ALA 1 HB3 -0.00 -0.05 0.03 -0.04 1.41 1.35 3df2Y1 LYS 2 H -0.00 0.02 -0.02 -0.55 8.42 7.86 3df2Y1 LYS 2 HA -0.00 0.11 0.47 -0.75 4.32 4.14 3df2Y1 LYS 2 HB2 -0.00 -0.11 0.21 -0.04 1.87 1.93 3df2Y1 LYS 2 HB3 -0.00 0.04 0.11 -0.04 1.79 1.90 3df2Y1 LYS 2 HG2 -0.00 0.13 0.06 -0.04 1.46 1.61 3df2Y1 LYS 2 HG3 -0.00 -0.13 0.11 -0.04 1.46 1.40 3df2Y1 LYS 2 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 3df2Y1 LYS 2 HD3 -0.00 -0.04 0.08 -0.04 1.68 1.69 3df2Y1 LYS 2 HE2 -0.00 0.07 0.00 -0.04 2.99 3.02 3df2Y1 LYS 2 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.93 3df2Y1 THR 3 H -0.00 -0.22 0.15 -0.55 8.28 7.65 3df2Y1 THR 3 HA -0.01 0.27 0.74 -0.75 4.39 4.64 3df2Y1 THR 3 HB -0.01 0.05 -0.09 -0.04 4.32 4.24 3df2Y1 THR 3 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.12 3df2Y1 ILE 4 H -0.01 -0.22 0.15 -0.55 8.25 7.63 3df2Y1 ILE 4 HA -0.01 -0.08 0.60 -0.75 4.18 3.94 3df2Y1 ILE 4 HB -0.01 0.19 0.16 -0.04 1.89 2.19 3df2Y1 ILE 4 HG12 -0.01 -0.06 -0.53 -0.04 1.49 0.85 3df2Y1 ILE 4 HG13 -0.01 0.02 -0.11 -0.04 1.21 1.07 3df2Y1 ILE 4 HG23 -0.01 -0.03 -0.18 -0.04 0.93 0.66 3df2Y1 ILE 4 HD13 -0.01 -0.06 0.02 -0.04 0.88 0.79 3df2Y1 LYS 5 H -0.01 0.28 0.05 -0.55 8.42 8.18 3df2Y1 LYS 5 HA -0.01 0.18 1.07 -0.75 4.32 4.81 3df2Y1 LYS 5 HB2 -0.01 0.11 -0.01 -0.04 1.87 1.92 3df2Y1 LYS 5 HB3 -0.00 -0.03 -0.03 -0.04 1.79 1.68 3df2Y1 LYS 5 HG2 -0.01 0.04 -0.04 -0.04 1.46 1.42 3df2Y1 LYS 5 HG3 -0.01 -0.14 0.13 -0.04 1.46 1.40 3df2Y1 LYS 5 HD2 -0.00 0.05 -0.03 -0.04 1.69 1.67 3df2Y1 LYS 5 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 3df2Y1 LYS 5 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 3df2Y1 LYS 5 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3df2Y1 ILE 6 H -0.03 0.26 0.25 -0.55 8.25 8.18 3df2Y1 ILE 6 HA -0.04 -0.06 0.43 -0.75 4.18 3.75 3df2Y1 ILE 6 HB -0.08 -0.17 -0.02 -0.04 1.89 1.59 3df2Y1 ILE 6 HG12 -0.04 0.08 -0.05 -0.04 1.49 1.43 3df2Y1 ILE 6 HG13 -0.06 0.02 -0.06 -0.04 1.21 1.07 3df2Y1 ILE 6 HG23 -0.07 0.02 0.05 -0.04 0.93 0.89 3df2Y1 ILE 6 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.71 3df2Y1 THR 7 H -0.05 0.21 0.30 -0.55 8.28 8.19 3df2Y1 THR 7 HA -0.02 0.13 0.84 -0.75 4.39 4.59 3df2Y1 THR 7 HB -0.03 -0.68 0.09 -0.04 4.32 3.65 3df2Y1 THR 7 HG23 -0.01 0.01 0.01 -0.04 1.22 1.18 3df2Y1 GLN 8 H -0.01 0.12 0.14 -0.55 8.47 8.17 3df2Y1 GLN 8 HA -0.07 0.25 0.74 -0.75 4.36 4.53 3df2Y1 GLN 8 HB2 -0.00 -0.09 0.02 -0.04 2.15 2.04 3df2Y1 GLN 8 HB3 0.00 0.20 0.11 -0.04 2.02 2.29 3df2Y1 GLN 8 HG2 -0.01 -0.21 -0.22 -0.04 2.40 1.92 3df2Y1 GLN 8 HG3 -0.04 0.21 -0.15 -0.04 2.39 2.36 3df2Y1 GLN 8 HE21 0.01 0.48 -0.16 -0.04 6.97 7.27 3df2Y1 GLN 8 HE22 0.01 -0.31 -0.51 -0.04 7.69 6.84 3df2Y1 THR 9 H -0.02 -0.00 0.02 -0.55 8.28 7.73 3df2Y1 THR 9 HA -0.02 -0.03 0.27 -0.75 4.39 3.85 3df2Y1 THR 9 HB -0.06 -0.10 0.23 -0.04 4.32 4.36 3df2Y1 THR 9 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 3df2Y1 ARG 10 H -0.04 0.20 0.26 -0.55 8.46 8.33 3df2Y1 ARG 10 HA -0.00 0.06 0.73 -0.75 4.34 4.37 3df2Y1 ARG 10 HB2 -0.00 0.10 0.14 -0.04 1.90 2.09 3df2Y1 ARG 10 HB3 0.02 -0.05 0.14 -0.04 1.80 1.87 3df2Y1 ARG 10 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.61 3df2Y1 ARG 10 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 3df2Y1 ARG 10 HD2 0.06 0.07 0.06 -0.04 3.22 3.37 3df2Y1 ARG 10 HD3 0.04 -0.05 0.05 -0.04 3.22 3.21 3df2Y1 SER 11 H 0.01 0.04 0.14 -0.55 8.46 8.10 3df2Y1 SER 11 HA -0.00 0.15 0.43 -0.75 4.49 4.31 3df2Y1 SER 11 HB2 0.01 0.02 0.05 -0.04 3.95 3.98 3df2Y1 SER 11 HB3 0.01 -0.00 0.12 -0.04 3.93 4.01 3df2Y1 ALA 12 H 0.00 0.23 0.06 -0.55 8.40 8.15 3df2Y1 ALA 12 HA 0.03 0.11 0.85 -0.75 4.34 4.58 3df2Y1 ALA 12 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 3df2Y1 ILE 13 H 0.04 0.11 -0.02 -0.55 8.25 7.83 3df2Y1 ILE 13 HA 0.03 0.27 0.99 -0.75 4.18 4.72 3df2Y1 ILE 13 HB 0.03 -0.03 0.04 -0.04 1.89 1.89 3df2Y1 ILE 13 HG12 0.02 0.09 -0.16 -0.04 1.49 1.40 3df2Y1 ILE 13 HG13 0.02 -0.11 -0.31 -0.04 1.21 0.76 3df2Y1 ILE 13 HG23 0.02 0.01 -0.07 -0.04 0.93 0.86 3df2Y1 ILE 13 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 3df2Y1 GLY 14 H 0.05 0.06 0.08 -0.55 8.43 8.08 3df2Y1 GLY 14 HA2 0.04 0.25 0.79 -0.51 4.01 4.58 3df2Y1 GLY 14 HA3 0.04 0.01 0.36 -0.51 4.01 3.92 3df2Y1 ARG 15 H 0.09 0.11 -0.45 -0.55 8.46 7.66 3df2Y1 ARG 15 HA 0.18 0.17 0.76 -0.75 4.34 4.69 3df2Y1 ARG 15 HB2 0.16 0.00 -0.05 -0.04 1.90 1.97 3df2Y1 ARG 15 HB3 0.41 -0.03 0.04 -0.04 1.80 2.17 3df2Y1 ARG 15 HG2 0.20 0.08 -0.03 -0.04 1.67 1.88 3df2Y1 ARG 15 HG3 0.39 0.05 -0.02 -0.04 1.67 2.05 3df2Y1 ARG 15 HD2 0.12 -0.30 -0.24 -0.04 3.22 2.76 3df2Y1 ARG 15 HD3 0.09 -0.08 0.08 -0.04 3.22 3.27 3df2Y1 LEU 16 H 0.11 0.12 0.13 -0.55 8.37 8.18 3df2Y1 LEU 16 HA -0.03 0.19 0.38 -0.75 4.35 4.13 3df2Y1 LEU 16 HB2 -0.58 -0.06 0.07 -0.04 1.64 1.02 3df2Y1 LEU 16 HB3 -0.18 -0.02 0.10 -0.04 1.64 1.50 3df2Y1 LEU 16 HG -0.19 0.04 0.05 -0.04 1.64 1.49 3df2Y1 LEU 16 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 3df2Y1 LEU 16 HD23 -0.14 -0.00 0.10 -0.04 0.89 0.80 3df2Y1 PRO 17 HA 0.01 0.12 0.44 -0.51 4.44 4.51 3df2Y1 PRO 17 HB2 -0.01 0.02 0.03 -0.04 2.28 2.27 3df2Y1 PRO 17 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 3df2Y1 PRO 17 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 3df2Y1 PRO 17 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 3df2Y1 PRO 17 HD2 -0.05 0.08 0.21 -0.04 3.68 3.89 3df2Y1 PRO 17 HD3 -0.02 0.19 0.22 -0.04 3.65 4.00 3df2Y1 LYS 18 H -0.08 0.10 -0.40 -0.55 8.42 7.49 3df2Y1 LYS 18 HA 0.01 0.16 0.58 -0.75 4.32 4.32 3df2Y1 LYS 18 HB2 -0.05 -0.00 0.03 -0.04 1.87 1.81 3df2Y1 LYS 18 HB3 -0.09 0.03 -0.04 -0.04 1.79 1.65 3df2Y1 LYS 18 HG2 0.02 0.01 0.11 -0.04 1.46 1.55 3df2Y1 LYS 18 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 3df2Y1 LYS 18 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 3df2Y1 LYS 18 HD3 -0.01 0.02 0.00 -0.04 1.68 1.64 3df2Y1 LYS 18 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3df2Y1 LYS 18 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 3df2Y1 HIS 19 H 0.06 0.57 -0.44 -0.55 8.41 8.05 3df2Y1 HIS 19 HA 0.05 0.18 0.74 -0.75 4.63 4.85 3df2Y1 HIS 19 HB2 0.08 0.22 0.08 -0.04 3.26 3.60 3df2Y1 HIS 19 HB3 0.07 0.05 -0.07 -0.04 3.20 3.21 3df2Y1 HIS 19 HD2 0.23 -0.12 0.08 -0.04 6.97 7.12 3df2Y1 HIS 19 HE1 0.13 0.06 -0.05 -0.04 7.75 7.85 3df2Y1 LYS 20 H 0.13 0.37 0.02 -0.55 8.42 8.38 3df2Y1 LYS 20 HA 0.04 0.10 0.33 -0.75 4.32 4.03 3df2Y1 LYS 20 HB2 0.04 0.05 -0.04 -0.04 1.87 1.87 3df2Y1 LYS 20 HB3 0.03 0.06 0.06 -0.04 1.79 1.90 3df2Y1 LYS 20 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.44 3df2Y1 LYS 20 HG3 0.08 0.07 -0.00 -0.04 1.46 1.57 3df2Y1 LYS 20 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 3df2Y1 LYS 20 HD3 0.03 0.03 -0.01 -0.04 1.68 1.70 3df2Y1 LYS 20 HE2 0.05 -0.04 -0.11 -0.04 2.99 2.85 3df2Y1 LYS 20 HE3 0.04 0.12 -0.21 -0.04 2.99 2.91 3df2Y1 ALA 21 H 0.05 0.12 -0.76 -0.55 8.40 7.26 3df2Y1 ALA 21 HA 0.02 0.07 0.37 -0.75 4.34 4.05 3df2Y1 ALA 21 HB3 0.03 0.06 0.00 -0.04 1.41 1.46 3df2Y1 THR 22 H 0.06 0.30 -0.20 -0.55 8.28 7.89 3df2Y1 THR 22 HA 0.01 -0.01 0.42 -0.75 4.39 4.05 3df2Y1 THR 22 HB 0.02 -0.06 0.11 -0.04 4.32 4.34 3df2Y1 THR 22 HG23 0.09 0.02 0.17 -0.04 1.22 1.46 3df2Y1 LEU 23 H 0.02 0.49 -0.35 -0.55 8.37 7.98 3df2Y1 LEU 23 HA -0.05 0.01 0.32 -0.75 4.35 3.88 3df2Y1 LEU 23 HB2 0.00 -0.12 0.11 -0.04 1.64 1.59 3df2Y1 LEU 23 HB3 -0.01 0.10 -0.01 -0.04 1.64 1.69 3df2Y1 LEU 23 HG -0.03 -0.08 -0.00 -0.04 1.64 1.49 3df2Y1 LEU 23 HD13 -0.04 0.00 0.07 -0.04 0.93 0.92 3df2Y1 LEU 23 HD23 -0.11 -0.00 -0.04 -0.04 0.89 0.70 3df2Y1 LEU 24 H 0.00 0.38 -0.42 -0.55 8.37 7.78 3df2Y1 LEU 24 HA -0.00 0.03 0.37 -0.75 4.35 3.99 3df2Y1 LEU 24 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 3df2Y1 LEU 24 HB3 0.00 0.20 0.22 -0.04 1.64 2.02 3df2Y1 LEU 24 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 3df2Y1 LEU 24 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 3df2Y1 LEU 24 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3df2Y1 GLY 25 H -0.01 0.33 -0.05 -0.55 8.43 8.15 3df2Y1 GLY 25 HA2 -0.01 0.01 0.37 -0.51 4.01 3.86 3df2Y1 GLY 25 HA3 -0.01 0.00 0.30 -0.51 4.01 3.80 3df2Y1 LEU 26 H -0.03 0.36 -0.51 -0.55 8.37 7.64 3df2Y1 LEU 26 HA -0.05 0.05 0.49 -0.75 4.35 4.07 3df2Y1 LEU 26 HB2 -0.07 0.09 0.02 -0.04 1.64 1.64 3df2Y1 LEU 26 HB3 -0.08 -0.08 0.08 -0.04 1.64 1.52 3df2Y1 LEU 26 HG -0.04 0.22 -0.03 -0.04 1.64 1.76 3df2Y1 LEU 26 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.62 3df2Y1 LEU 26 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.68 3df2Y1 GLY 27 H -0.04 0.68 -0.62 -0.55 8.43 7.90 3df2Y1 GLY 27 HA2 -0.03 0.04 0.28 -0.51 4.01 3.80 3df2Y1 GLY 27 HA3 -0.06 -0.06 0.27 -0.51 4.01 3.65 3df2Y1 LEU 28 H -0.09 0.30 -0.57 -0.55 8.37 7.46 3df2Y1 LEU 28 HA -0.31 -0.04 0.55 -0.75 4.35 3.79 3df2Y1 LEU 28 HB2 -0.07 0.01 0.13 -0.04 1.64 1.67 3df2Y1 LEU 28 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.45 3df2Y1 LEU 28 HG -0.11 0.02 -0.10 -0.04 1.64 1.41 3df2Y1 LEU 28 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.72 3df2Y1 LEU 28 HD23 -0.20 -0.04 -0.16 -0.04 0.89 0.45 3df2Y1 ARG 29 H 0.42 0.13 0.13 -0.55 8.46 8.58 3df2Y1 ARG 29 HA 0.06 0.16 0.66 -0.75 4.34 4.47 3df2Y1 ARG 29 HB2 0.16 -0.16 0.23 -0.04 1.90 2.08 3df2Y1 ARG 29 HB3 0.06 -0.02 0.06 -0.04 1.80 1.86 3df2Y1 ARG 29 HG2 0.08 0.03 -0.18 -0.04 1.67 1.55 3df2Y1 ARG 29 HG3 0.23 0.17 -0.00 -0.04 1.67 2.03 3df2Y1 ARG 29 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 3df2Y1 ARG 29 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.17 3df2Y1 ARG 30 H 0.07 0.07 0.11 -0.55 8.46 8.15 3df2Y1 ARG 30 HA 0.02 0.14 0.43 -0.75 4.34 4.18 3df2Y1 ARG 30 HB2 -0.01 -0.01 -0.02 -0.04 1.90 1.83 3df2Y1 ARG 30 HB3 0.00 -0.08 0.13 -0.04 1.80 1.82 3df2Y1 ARG 30 HG2 -0.02 0.04 0.03 -0.04 1.67 1.68 3df2Y1 ARG 30 HG3 -0.00 0.03 0.02 -0.04 1.67 1.68 3df2Y1 ARG 30 HD2 -0.05 0.05 0.02 -0.04 3.22 3.20 3df2Y1 ARG 30 HD3 -0.05 -0.07 0.09 -0.04 3.22 3.16 3df2Y1 ILE 31 H 0.01 0.14 0.11 -0.55 8.25 7.97 3df2Y1 ILE 31 HA 0.01 0.22 0.34 -0.75 4.18 3.99 3df2Y1 ILE 31 HB 0.00 0.23 -0.09 -0.04 1.89 1.98 3df2Y1 ILE 31 HG12 0.00 -0.09 0.00 -0.04 1.49 1.36 3df2Y1 ILE 31 HG13 0.01 0.05 -0.49 -0.04 1.21 0.74 3df2Y1 ILE 31 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.86 3df2Y1 ILE 31 HD13 0.00 0.02 -0.03 -0.04 0.88 0.84 3df2Y1 GLY 32 H 0.02 0.01 -0.28 -0.55 8.43 7.63 3df2Y1 GLY 32 HA2 0.02 0.21 0.73 -0.51 4.01 4.45 3df2Y1 GLY 32 HA3 0.01 0.02 0.27 -0.51 4.01 3.80 3df2Y1 HIS 33 H 0.11 0.23 -0.62 -0.55 8.41 7.59 3df2Y1 HIS 33 HA -0.01 0.08 0.40 -0.75 4.63 4.35 3df2Y1 HIS 33 HB2 -0.01 0.02 0.02 -0.04 3.26 3.25 3df2Y1 HIS 33 HB3 -0.02 -0.13 0.06 -0.04 3.20 3.06 3df2Y1 HIS 33 HD2 -0.01 0.18 -0.63 -0.04 6.97 6.47 3df2Y1 HIS 33 HE1 -0.01 0.03 0.08 -0.04 7.75 7.81 3df2Y1 THR 34 H 0.07 -0.03 -0.08 -0.55 8.28 7.70 3df2Y1 THR 34 HA -0.01 -0.02 0.31 -0.75 4.39 3.92 3df2Y1 THR 34 HB 0.05 0.25 -0.01 -0.04 4.32 4.57 3df2Y1 THR 34 HG23 0.01 0.07 -0.06 -0.04 1.22 1.20 3df2Y1 VAL 35 H -0.09 -0.03 -0.09 -0.55 8.24 7.48 3df2Y1 VAL 35 HA 0.02 0.25 0.84 -0.75 4.13 4.48 3df2Y1 VAL 35 HB -0.37 -0.00 -0.11 -0.04 2.12 1.59 3df2Y1 VAL 35 HG13 -0.12 0.01 -0.20 -0.04 0.97 0.63 3df2Y1 VAL 35 HG23 -0.03 -0.08 0.06 -0.04 0.95 0.86 3df2Y1 GLU 36 H -0.02 0.24 0.15 -0.55 8.60 8.43 3df2Y1 GLU 36 HA -0.02 0.20 1.03 -0.75 4.29 4.75 3df2Y1 GLU 36 HB2 -0.00 -0.02 -0.12 -0.04 2.09 1.90 3df2Y1 GLU 36 HB3 -0.00 -0.06 0.10 -0.04 1.99 1.99 3df2Y1 GLU 36 HG2 -0.01 0.17 -0.26 -0.04 2.34 2.20 3df2Y1 GLU 36 HG3 -0.01 0.02 -0.33 -0.04 2.34 1.98 3df2Y1 ARG 37 H -0.02 0.47 0.24 -0.55 8.46 8.59 3df2Y1 ARG 37 HA -0.02 0.14 0.93 -0.75 4.34 4.64 3df2Y1 ARG 37 HB2 -0.03 -0.02 0.03 -0.04 1.90 1.84 3df2Y1 ARG 37 HB3 -0.02 -0.06 0.14 -0.04 1.80 1.83 3df2Y1 ARG 37 HG2 -0.02 -0.09 0.06 -0.04 1.67 1.57 3df2Y1 ARG 37 HG3 -0.02 0.01 0.13 -0.04 1.67 1.75 3df2Y1 ARG 37 HD2 -0.04 -0.01 -0.06 -0.04 3.22 3.07 3df2Y1 ARG 37 HD3 -0.03 0.08 0.02 -0.04 3.22 3.25 3df2Y1 GLU 38 H -0.01 -0.05 0.09 -0.55 8.60 8.08 3df2Y1 GLU 38 HA -0.01 0.30 0.73 -0.75 4.29 4.56 3df2Y1 GLU 38 HB2 -0.01 -0.29 0.27 -0.04 2.09 2.02 3df2Y1 GLU 38 HB3 -0.01 0.09 0.17 -0.04 1.99 2.20 3df2Y1 GLU 38 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 3df2Y1 GLU 38 HG3 -0.01 0.13 -0.03 -0.04 2.34 2.40 3df2Y1 ASP 39 H -0.01 -0.13 0.16 -0.55 8.40 7.87 3df2Y1 ASP 39 HA -0.01 0.12 0.30 -0.75 4.63 4.29 3df2Y1 ASP 39 HB2 -0.01 0.08 -0.56 -0.04 2.71 2.18 3df2Y1 ASP 39 HB3 -0.00 0.13 -0.12 -0.04 2.70 2.66 3df2Y1 THR 40 H -0.01 -0.09 0.16 -0.55 8.28 7.80 3df2Y1 THR 40 HA -0.00 0.21 0.42 -0.75 4.39 4.26 3df2Y1 THR 40 HB -0.00 -0.19 0.17 -0.04 4.32 4.25 3df2Y1 THR 40 HG23 -0.00 -0.07 0.06 -0.04 1.22 1.16 3df2Y1 PRO 41 HA -0.00 0.14 0.39 -0.51 4.44 4.46 3df2Y1 PRO 41 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 3df2Y1 PRO 41 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 3df2Y1 PRO 41 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 3df2Y1 PRO 41 HG3 -0.00 0.11 0.12 -0.04 2.03 2.22 3df2Y1 PRO 41 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 3df2Y1 PRO 41 HD3 -0.00 0.20 0.24 -0.04 3.65 4.04 3df2Y1 ALA 42 H -0.00 0.02 -0.54 -0.55 8.40 7.34 3df2Y1 ALA 42 HA 0.00 0.16 0.63 -0.75 4.34 4.38 3df2Y1 ALA 42 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 3df2Y1 ILE 43 H -0.00 0.06 -0.05 -0.55 8.25 7.70 3df2Y1 ILE 43 HA -0.01 0.06 0.31 -0.75 4.18 3.78 3df2Y1 ILE 43 HB -0.01 -0.12 0.11 -0.04 1.89 1.84 3df2Y1 ILE 43 HG12 -0.02 -0.10 -0.03 -0.04 1.49 1.30 3df2Y1 ILE 43 HG13 -0.02 0.06 0.02 -0.04 1.21 1.24 3df2Y1 ILE 43 HG23 -0.01 0.12 -0.44 -0.04 0.93 0.56 3df2Y1 ILE 43 HD13 -0.02 0.02 0.00 -0.04 0.88 0.85 3df2Y1 ARG 44 H -0.00 0.24 -0.89 -0.55 8.46 7.26 3df2Y1 ARG 44 HA -0.01 0.11 0.49 -0.75 4.34 4.17 3df2Y1 ARG 44 HB2 -0.01 0.07 -0.15 -0.04 1.90 1.77 3df2Y1 ARG 44 HB3 -0.00 0.14 -0.07 -0.04 1.80 1.83 3df2Y1 ARG 44 HG2 -0.00 0.00 -0.07 -0.04 1.67 1.56 3df2Y1 ARG 44 HG3 -0.00 -0.04 -0.12 -0.04 1.67 1.46 3df2Y1 ARG 44 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 3df2Y1 ARG 44 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 3df2Y1 GLY 45 H -0.00 0.23 -0.16 -0.55 8.43 7.96 3df2Y1 GLY 45 HA2 0.01 0.04 0.47 -0.51 4.01 4.01 3df2Y1 GLY 45 HA3 0.01 0.04 0.36 -0.51 4.01 3.90 3df2Y1 MET 46 H -0.00 0.48 -0.16 -0.55 8.47 8.24 3df2Y1 MET 46 HA 0.01 0.00 0.34 -0.75 4.52 4.11 3df2Y1 MET 46 HB2 -0.02 0.12 -0.00 -0.04 2.15 2.21 3df2Y1 MET 46 HB3 -0.02 0.04 -0.07 -0.04 2.03 1.93 3df2Y1 MET 46 HG2 0.00 -0.03 0.01 -0.04 2.63 2.57 3df2Y1 MET 46 HG3 -0.00 0.03 -0.04 -0.04 2.56 2.51 3df2Y1 MET 46 HE3 -0.02 0.00 -0.07 -0.04 2.10 1.97 3df2Y1 ILE 47 H -0.02 0.22 -0.54 -0.55 8.25 7.36 3df2Y1 ILE 47 HA -0.05 0.04 0.22 -0.75 4.18 3.63 3df2Y1 ILE 47 HB -0.02 0.09 0.03 -0.04 1.89 1.95 3df2Y1 ILE 47 HG12 -0.02 0.08 0.13 -0.04 1.49 1.64 3df2Y1 ILE 47 HG13 -0.02 -0.04 0.02 -0.04 1.21 1.13 3df2Y1 ILE 47 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.71 3df2Y1 ILE 47 HD13 -0.04 -0.04 -0.05 -0.04 0.88 0.71 3df2Y1 ASN 48 H -0.00 0.42 -0.13 -0.55 8.53 8.28 3df2Y1 ASN 48 HA 0.02 -0.01 0.28 -0.75 4.76 4.29 3df2Y1 ASN 48 HB2 0.01 0.04 0.14 -0.04 2.88 3.03 3df2Y1 ASN 48 HB3 0.02 0.11 0.08 -0.04 2.79 2.97 3df2Y1 ASN 48 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.96 3df2Y1 ASN 48 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 3df2Y1 ALA 49 H 0.02 0.37 -0.56 -0.55 8.40 7.68 3df2Y1 ALA 49 HA 0.10 -0.02 0.41 -0.75 4.34 4.07 3df2Y1 ALA 49 HB3 0.07 0.03 0.12 -0.04 1.41 1.60 3df2Y1 VAL 50 H -0.08 0.40 0.01 -0.55 8.24 8.02 3df2Y1 VAL 50 HA -0.59 0.04 0.61 -0.75 4.13 3.44 3df2Y1 VAL 50 HB -0.57 -0.01 0.15 -0.04 2.12 1.65 3df2Y1 VAL 50 HG13 -0.30 -0.02 -0.03 -0.04 0.97 0.58 3df2Y1 VAL 50 HG23 -0.16 0.06 -0.05 -0.04 0.95 0.76 3df2Y1 SER 51 H 0.05 0.47 -0.96 -0.55 8.46 7.47 3df2Y1 SER 51 HA -0.05 0.04 0.26 -0.75 4.49 3.98 3df2Y1 SER 51 HB2 0.04 -0.08 0.02 -0.04 3.95 3.89 3df2Y1 SER 51 HB3 0.03 -0.03 0.04 -0.04 3.93 3.92 3df2Y1 PHE 52 H 0.20 0.11 -0.47 -0.55 8.34 7.63 3df2Y1 PHE 52 HA -0.02 0.12 0.56 -0.75 4.62 4.51 3df2Y1 PHE 52 HB2 -0.02 -0.03 0.13 -0.04 3.15 3.19 3df2Y1 PHE 52 HB3 -0.02 -0.00 0.07 -0.04 3.06 3.06 3df2Y1 PHE 52 HD2 -0.05 0.02 0.00 -0.04 7.28 7.21 3df2Y1 PHE 52 HE2 -0.20 0.08 0.01 -0.04 7.38 7.24 3df2Y1 PHE 52 HZ -0.66 -0.11 -0.01 -0.04 7.32 6.50 3df2Y1 MET 53 H -0.45 0.78 -0.43 -0.55 8.47 7.83 3df2Y1 MET 53 HA -0.18 0.01 0.84 -0.75 4.52 4.44 3df2Y1 MET 53 HB2 -0.68 -0.03 0.11 -0.04 2.15 1.51 3df2Y1 MET 53 HB3 -0.28 0.13 0.28 -0.04 2.03 2.12 3df2Y1 MET 53 HG2 -0.18 0.05 -0.03 -0.04 2.63 2.43 3df2Y1 MET 53 HG3 -0.60 -0.05 -0.40 -0.04 2.56 1.46 3df2Y1 MET 53 HE3 -0.19 0.02 -0.03 -0.04 2.10 1.86 3df2Y1 VAL 54 H -0.11 0.31 -0.17 -0.55 8.24 7.72 3df2Y1 VAL 54 HA -0.08 0.23 0.57 -0.75 4.13 4.10 3df2Y1 VAL 54 HB -0.06 -0.24 0.02 -0.04 2.12 1.80 3df2Y1 VAL 54 HG13 -0.12 0.09 -0.09 -0.04 0.97 0.81 3df2Y1 VAL 54 HG23 -0.09 0.06 -0.07 -0.04 0.95 0.80 3df2Y1 LYS 55 H -0.04 0.07 0.04 -0.55 8.42 7.93 3df2Y1 LYS 55 HA -0.02 0.24 0.78 -0.75 4.32 4.56 3df2Y1 LYS 55 HB2 -0.02 -0.10 -0.01 -0.04 1.87 1.70 3df2Y1 LYS 55 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 3df2Y1 LYS 55 HG2 -0.01 0.06 0.01 -0.04 1.46 1.48 3df2Y1 LYS 55 HG3 -0.02 -0.02 -0.16 -0.04 1.46 1.22 3df2Y1 LYS 55 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 3df2Y1 LYS 55 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 3df2Y1 LYS 55 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3df2Y1 LYS 55 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 3df2Y1 VAL 56 H -0.04 -0.09 -0.05 -0.55 8.24 7.52 3df2Y1 VAL 56 HA -0.02 0.21 0.39 -0.75 4.13 3.95 3df2Y1 VAL 56 HB -0.03 0.01 -0.11 -0.04 2.12 1.96 3df2Y1 VAL 56 HG13 -0.02 0.03 -0.45 -0.04 0.97 0.49 3df2Y1 VAL 56 HG23 -0.05 -0.09 0.10 -0.04 0.95 0.87 3df2Y1 GLU 57 H -0.01 0.71 0.26 -0.55 8.60 9.01 3df2Y1 GLU 57 HA -0.01 0.18 0.87 -0.75 4.29 4.57 3df2Y1 GLU 57 HB2 -0.01 0.06 0.14 -0.04 2.09 2.25 3df2Y1 GLU 57 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 3df2Y1 GLU 57 HG2 -0.01 0.16 -0.05 -0.04 2.34 2.41 3df2Y1 GLU 57 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.28 3df2Y1 GLU 58 H -0.01 0.13 0.09 -0.55 8.60 8.27 3df2Y1 GLU 58 HA -0.01 0.19 0.57 -0.75 4.29 4.29 3df2Y1 GLU 58 HB2 -0.00 0.03 0.13 -0.04 2.09 2.21 3df2Y1 GLU 58 HB3 -0.00 0.00 0.11 -0.04 1.99 2.05 3df2Y1 GLU 58 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 3df2Y1 GLU 58 HG3 -0.01 0.01 0.00 -0.04 2.34 2.31