============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 18 1.040 -9.534 4.972 -6.277 -99.200 -91.000 TRP6 18 1.020 -9.880 2.695 -5.767 -99.200 -91.000 PHE 19 1.000 -5.175 -1.309 -5.409 -99.200 -91.000 PHE 20 1.000 -1.421 6.055 -4.250 -99.200 -91.000 TYR 34 0.840 2.835 16.217 -3.705 -99.200 -91.000 PHE 42 1.000 -10.811 8.937 -2.476 -99.200 -91.000 PHE 54 1.000 -7.156 -4.479 -0.786 -99.200 -91.000 HIS 66 0.900 -2.918 5.745 8.970 -99.200 -91.000 TYR 67 0.840 -11.197 6.544 8.606 -99.200 -91.000 PHE 77 1.000 -12.405 -5.860 -1.044 -99.200 -91.000 PHE 78 1.000 -17.095 -4.881 7.360 -99.200 -91.000 PHE 85 1.000 -19.278 0.602 -0.150 -99.200 -91.000 PHE 91 1.000 -14.126 1.707 0.825 -99.200 -91.000 TYR 94 0.840 -23.166 4.523 -0.389 -99.200 -91.000 TYR 95 0.840 -17.856 4.725 2.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlyA20 GLY 1 HA2 -0.00 -0.10 0.22 -0.51 4.01 3.62 2dlyA20 GLY 1 HA3 -0.00 0.01 0.15 -0.51 4.01 3.67 2dlyA20 SER 2 H -0.00 0.11 0.02 -0.55 8.46 8.04 2dlyA20 SER 2 HA -0.01 0.25 0.88 -0.75 4.49 4.85 2dlyA20 SER 2 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 2dlyA20 SER 2 HB3 -0.01 -0.02 0.21 -0.04 3.93 4.08 2dlyA20 SER 3 H -0.00 0.28 -0.29 -0.55 8.46 7.90 2dlyA20 SER 3 HA -0.01 0.03 0.55 -0.75 4.49 4.31 2dlyA20 SER 3 HB2 -0.00 0.10 -0.21 -0.04 3.95 3.80 2dlyA20 SER 3 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 2dlyA20 GLY 4 H -0.01 0.08 0.04 -0.55 8.43 8.00 2dlyA20 GLY 4 HA2 -0.01 -0.04 0.40 -0.51 4.01 3.85 2dlyA20 GLY 4 HA3 -0.00 0.15 0.52 -0.51 4.01 4.16 2dlyA20 SER 5 H -0.01 0.15 0.16 -0.55 8.46 8.22 2dlyA20 SER 5 HA -0.01 0.26 0.84 -0.75 4.49 4.83 2dlyA20 SER 5 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.85 2dlyA20 SER 5 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 2dlyA20 SER 6 H -0.01 0.22 0.01 -0.55 8.46 8.13 2dlyA20 SER 6 HA -0.01 0.03 0.50 -0.75 4.49 4.27 2dlyA20 SER 6 HB2 -0.00 0.16 -0.21 -0.04 3.95 3.86 2dlyA20 SER 6 HB3 -0.00 -0.01 -0.08 -0.04 3.93 3.79 2dlyA20 GLY 7 H -0.01 0.15 0.06 -0.55 8.43 8.09 2dlyA20 GLY 7 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.81 2dlyA20 GLY 7 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 2dlyA20 ALA 8 H -0.01 0.22 0.29 -0.55 8.40 8.35 2dlyA20 ALA 8 HA 0.00 0.04 0.51 -0.75 4.34 4.14 2dlyA20 ALA 8 HB3 0.00 0.04 -0.06 -0.04 1.41 1.36 2dlyA20 GLU 9 H 0.01 0.21 0.16 -0.55 8.60 8.43 2dlyA20 GLU 9 HA 0.02 0.07 0.35 -0.75 4.29 3.97 2dlyA20 GLU 9 HB2 0.01 0.02 -0.05 -0.04 2.09 2.02 2dlyA20 GLU 9 HB3 0.01 0.12 0.09 -0.04 1.99 2.17 2dlyA20 GLU 9 HG2 0.02 -0.01 0.10 -0.04 2.34 2.41 2dlyA20 GLU 9 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 2dlyA20 ASP 10 H 0.01 0.06 -0.24 -0.55 8.40 7.68 2dlyA20 ASP 10 HA -0.00 -0.06 0.26 -0.75 4.63 4.08 2dlyA20 ASP 10 HB2 0.04 0.14 0.07 -0.04 2.71 2.91 2dlyA20 ASP 10 HB3 0.03 -0.03 0.15 -0.04 2.70 2.81 2dlyA20 ARG 11 H -0.01 0.41 -0.63 -0.55 8.46 7.68 2dlyA20 ARG 11 HA -0.01 0.15 0.89 -0.75 4.34 4.63 2dlyA20 ARG 11 HB2 -0.00 0.19 0.14 -0.04 1.90 2.19 2dlyA20 ARG 11 HB3 -0.01 -0.05 0.23 -0.04 1.80 1.92 2dlyA20 ARG 11 HG2 0.02 -0.07 0.09 -0.04 1.67 1.66 2dlyA20 ARG 11 HG3 0.01 0.27 0.06 -0.04 1.67 1.97 2dlyA20 ARG 11 HD2 0.00 0.00 0.04 -0.04 3.22 3.23 2dlyA20 ARG 11 HD3 0.00 -0.03 0.05 -0.04 3.22 3.21 2dlyA20 SER 12 H -0.05 0.06 -0.36 -0.55 8.46 7.57 2dlyA20 SER 12 HA -0.05 0.26 0.71 -0.75 4.49 4.65 2dlyA20 SER 12 HB2 -0.05 -0.02 -0.01 -0.04 3.95 3.82 2dlyA20 SER 12 HB3 -0.05 0.07 0.04 -0.04 3.93 3.95 2dlyA20 LEU 13 H -0.15 0.12 -0.08 -0.55 8.37 7.71 2dlyA20 LEU 13 HA -0.38 0.05 0.43 -0.75 4.35 3.70 2dlyA20 LEU 13 HB2 -0.42 0.09 0.10 -0.04 1.64 1.36 2dlyA20 LEU 13 HB3 -1.35 0.08 -0.04 -0.04 1.64 0.28 2dlyA20 LEU 13 HG -0.30 -0.07 0.03 -0.04 1.64 1.26 2dlyA20 LEU 13 HD13 -0.46 0.01 0.03 -0.04 0.93 0.47 2dlyA20 LEU 13 HD23 -0.68 -0.02 0.01 -0.04 0.89 0.16 2dlyA20 GLN 14 H -0.08 0.06 -0.47 -0.55 8.47 7.44 2dlyA20 GLN 14 HA 0.09 0.06 0.25 -0.75 4.36 4.01 2dlyA20 GLN 14 HB2 -0.02 0.05 0.03 -0.04 2.15 2.17 2dlyA20 GLN 14 HB3 0.02 -0.06 0.03 -0.04 2.02 1.97 2dlyA20 GLN 14 HG2 -0.02 0.04 -0.00 -0.04 2.40 2.37 2dlyA20 GLN 14 HG3 -0.05 -0.09 -0.21 -0.04 2.39 2.00 2dlyA20 GLN 14 HE21 -0.05 0.03 -0.04 -0.04 6.97 6.87 2dlyA20 GLN 14 HE22 -0.05 -0.02 -0.12 -0.04 7.69 7.46 2dlyA20 ALA 15 H -0.13 0.14 -0.92 -0.55 8.40 6.94 2dlyA20 ALA 15 HA -0.12 0.13 0.57 -0.75 4.34 4.16 2dlyA20 ALA 15 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 2dlyA20 GLU 16 H -0.31 0.16 -0.03 -0.55 8.60 7.87 2dlyA20 GLU 16 HA -0.39 0.03 0.42 -0.75 4.29 3.60 2dlyA20 GLU 16 HB2 -0.98 0.18 0.21 -0.04 2.09 1.46 2dlyA20 GLU 16 HB3 -2.26 -0.15 0.04 -0.04 1.99 -0.43 2dlyA20 GLU 16 HG2 -0.38 0.01 0.12 -0.04 2.34 2.05 2dlyA20 GLU 16 HG3 -0.69 -0.13 0.03 -0.04 2.34 1.51 2dlyA20 PRO 17 HA -0.31 0.18 0.42 -0.51 4.44 4.22 2dlyA20 PRO 17 HB2 -0.03 0.20 -0.03 -0.04 2.28 2.37 2dlyA20 PRO 17 HB3 -0.09 0.03 0.12 -0.04 2.02 2.04 2dlyA20 PRO 17 HG2 0.18 -0.09 0.16 -0.04 2.03 2.23 2dlyA20 PRO 17 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 2dlyA20 PRO 17 HD2 -0.30 -0.05 0.26 -0.04 3.68 3.55 2dlyA20 PRO 17 HD3 -0.14 0.22 0.24 -0.04 3.65 3.93 2dlyA20 TRP 18 H -0.43 0.06 -0.02 -0.55 7.97 7.03 2dlyA20 TRP 18 HA 0.13 0.20 0.50 -0.75 4.62 4.70 2dlyA20 TRP 18 HB2 0.10 -0.17 0.02 -0.04 3.23 3.13 2dlyA20 TRP 18 HB3 -0.36 0.07 0.09 -0.04 3.23 2.99 2dlyA20 TRP 18 HD1 0.01 0.09 0.07 -0.04 7.22 7.35 2dlyA20 TRP 18 HE1 0.06 0.03 0.02 -0.04 10.20 10.26 2dlyA20 TRP 18 HE3 0.16 -0.07 -0.28 -0.04 7.59 7.36 2dlyA20 TRP 18 HZ2 -0.04 -0.04 -0.08 -0.04 7.44 7.24 2dlyA20 TRP 18 HZ3 -0.17 -0.04 -0.10 -0.04 7.13 6.78 2dlyA20 TRP 18 HH2 -0.22 -0.22 -0.20 -0.04 7.19 6.51 2dlyA20 PHE 19 H -0.63 0.06 -0.75 -0.55 8.34 6.47 2dlyA20 PHE 19 HA 0.06 0.15 0.70 -0.75 4.62 4.78 2dlyA20 PHE 19 HB2 -1.13 -0.18 0.01 -0.04 3.15 1.81 2dlyA20 PHE 19 HB3 -0.55 0.34 0.05 -0.04 3.06 2.85 2dlyA20 PHE 19 HD2 -0.10 0.09 -0.21 -0.04 7.28 7.02 2dlyA20 PHE 19 HE2 0.02 0.00 -0.12 -0.04 7.38 7.25 2dlyA20 PHE 19 HZ 0.26 0.02 -0.05 -0.04 7.32 7.50 2dlyA20 PHE 20 H -0.09 0.49 0.21 -0.55 8.34 8.40 2dlyA20 PHE 20 HA -0.22 0.27 0.80 -0.75 4.62 4.71 2dlyA20 PHE 20 HB2 -0.12 -0.00 -0.04 -0.04 3.15 2.94 2dlyA20 PHE 20 HB3 -0.12 -0.10 0.05 -0.04 3.06 2.85 2dlyA20 PHE 20 HD2 -0.06 -0.01 -0.31 -0.04 7.28 6.86 2dlyA20 PHE 20 HE2 -0.06 -0.07 -0.03 -0.04 7.38 7.17 2dlyA20 PHE 20 HZ -0.08 0.09 -0.36 -0.04 7.32 6.92 2dlyA20 GLY 21 H -1.14 0.11 -0.24 -0.55 8.43 6.61 2dlyA20 GLY 21 HA2 -0.56 -0.01 0.28 -0.51 4.01 3.21 2dlyA20 GLY 21 HA3 -0.22 0.05 0.32 -0.51 4.01 3.65 2dlyA20 ALA 22 H -0.08 0.15 0.17 -0.55 8.40 8.10 2dlyA20 ALA 22 HA -0.05 0.06 0.96 -0.75 4.34 4.55 2dlyA20 ALA 22 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 2dlyA20 ILE 23 H -0.03 0.23 0.19 -0.55 8.25 8.09 2dlyA20 ILE 23 HA -0.02 0.16 0.90 -0.75 4.18 4.47 2dlyA20 ILE 23 HB -0.01 -0.13 0.10 -0.04 1.89 1.81 2dlyA20 ILE 23 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.33 2dlyA20 ILE 23 HG13 -0.03 -0.00 -0.48 -0.04 1.21 0.65 2dlyA20 ILE 23 HG23 0.03 -0.03 -0.34 -0.04 0.93 0.55 2dlyA20 ILE 23 HD13 -0.12 -0.00 -0.22 -0.04 0.88 0.50 2dlyA20 LYS 24 H -0.02 0.13 0.18 -0.55 8.42 8.15 2dlyA20 LYS 24 HA -0.02 0.24 0.76 -0.75 4.32 4.55 2dlyA20 LYS 24 HB2 -0.02 -0.17 0.08 -0.04 1.87 1.72 2dlyA20 LYS 24 HB3 -0.02 0.06 0.16 -0.04 1.79 1.95 2dlyA20 LYS 24 HG2 -0.02 0.06 -0.05 -0.04 1.46 1.42 2dlyA20 LYS 24 HG3 -0.01 0.02 0.12 -0.04 1.46 1.54 2dlyA20 LYS 24 HD2 -0.02 0.00 0.04 -0.04 1.69 1.67 2dlyA20 LYS 24 HD3 -0.01 0.07 0.01 -0.04 1.68 1.71 2dlyA20 LYS 24 HE2 -0.01 0.07 0.02 -0.04 2.99 3.02 2dlyA20 LYS 24 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 2dlyA20 ARG 25 H -0.03 0.23 0.17 -0.55 8.46 8.28 2dlyA20 ARG 25 HA 0.04 0.13 0.33 -0.75 4.34 4.09 2dlyA20 ARG 25 HB2 0.00 0.07 0.07 -0.04 1.90 2.01 2dlyA20 ARG 25 HB3 -0.09 0.05 0.13 -0.04 1.80 1.85 2dlyA20 ARG 25 HG2 -0.02 -0.01 -0.17 -0.04 1.67 1.43 2dlyA20 ARG 25 HG3 -0.05 0.08 -0.06 -0.04 1.67 1.61 2dlyA20 ARG 25 HD2 -0.08 0.08 0.04 -0.04 3.22 3.21 2dlyA20 ARG 25 HD3 -0.05 -0.11 0.12 -0.04 3.22 3.14 2dlyA20 ALA 26 H -0.01 0.03 -0.40 -0.55 8.40 7.47 2dlyA20 ALA 26 HA 0.00 0.13 0.43 -0.75 4.34 4.14 2dlyA20 ALA 26 HB3 -0.01 0.02 0.03 -0.04 1.41 1.42 2dlyA20 ASP 27 H -0.02 0.08 -0.15 -0.55 8.40 7.76 2dlyA20 ASP 27 HA -0.02 0.11 0.44 -0.75 4.63 4.40 2dlyA20 ASP 27 HB2 -0.01 -0.11 0.13 -0.04 2.71 2.68 2dlyA20 ASP 27 HB3 -0.03 0.06 0.03 -0.04 2.70 2.72 2dlyA20 ALA 28 H -0.05 0.41 -0.22 -0.55 8.40 8.00 2dlyA20 ALA 28 HA -0.25 0.15 0.38 -0.75 4.34 3.86 2dlyA20 ALA 28 HB3 -0.07 0.03 -0.10 -0.04 1.41 1.24 2dlyA20 GLU 29 H -0.01 0.59 -0.13 -0.55 8.60 8.51 2dlyA20 GLU 29 HA -0.03 0.04 0.35 -0.75 4.29 3.89 2dlyA20 GLU 29 HB2 0.02 0.08 0.23 -0.04 2.09 2.38 2dlyA20 GLU 29 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.91 2dlyA20 GLU 29 HG2 0.03 -0.05 0.00 -0.04 2.34 2.29 2dlyA20 GLU 29 HG3 0.13 0.08 0.07 -0.04 2.34 2.58 2dlyA20 LYS 30 H -0.01 0.49 -0.11 -0.55 8.42 8.24 2dlyA20 LYS 30 HA 0.03 0.01 0.30 -0.75 4.32 3.90 2dlyA20 LYS 30 HB2 0.03 -0.05 0.03 -0.04 1.87 1.85 2dlyA20 LYS 30 HB3 0.01 0.10 0.15 -0.04 1.79 2.00 2dlyA20 LYS 30 HG2 -0.03 0.13 0.03 -0.04 1.46 1.56 2dlyA20 LYS 30 HG3 0.01 -0.03 -0.25 -0.04 1.46 1.15 2dlyA20 LYS 30 HD2 -0.00 0.03 -0.10 -0.04 1.69 1.58 2dlyA20 LYS 30 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 2dlyA20 LYS 30 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 2dlyA20 LYS 30 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 2dlyA20 GLN 31 H -0.06 0.26 -0.65 -0.55 8.47 7.47 2dlyA20 GLN 31 HA -0.05 -0.02 0.37 -0.75 4.36 3.89 2dlyA20 GLN 31 HB2 -0.27 0.12 0.10 -0.04 2.15 2.05 2dlyA20 GLN 31 HB3 -0.23 0.05 0.01 -0.04 2.02 1.80 2dlyA20 GLN 31 HG2 -0.08 -0.07 0.07 -0.04 2.40 2.28 2dlyA20 GLN 31 HG3 -0.23 -0.04 0.02 -0.04 2.39 2.10 2dlyA20 GLN 31 HE21 0.15 0.00 -0.01 -0.04 6.97 7.08 2dlyA20 GLN 31 HE22 0.15 -0.17 0.10 -0.04 7.69 7.72 2dlyA20 LEU 32 H -0.06 0.38 -0.29 -0.55 8.37 7.85 2dlyA20 LEU 32 HA -0.01 0.02 0.46 -0.75 4.35 4.07 2dlyA20 LEU 32 HB2 -0.04 0.04 0.12 -0.04 1.64 1.72 2dlyA20 LEU 32 HB3 -0.01 -0.08 -0.17 -0.04 1.64 1.34 2dlyA20 LEU 32 HG -0.11 0.18 -0.09 -0.04 1.64 1.58 2dlyA20 LEU 32 HD13 -0.06 0.00 -0.48 -0.04 0.93 0.35 2dlyA20 LEU 32 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 2dlyA20 LEU 33 H 0.01 0.70 0.03 -0.55 8.37 8.56 2dlyA20 LEU 33 HA 0.02 -0.03 0.25 -0.75 4.35 3.83 2dlyA20 LEU 33 HB2 0.03 0.00 -0.06 -0.04 1.64 1.57 2dlyA20 LEU 33 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2dlyA20 LEU 33 HG 0.00 0.18 -0.04 -0.04 1.64 1.74 2dlyA20 LEU 33 HD13 0.01 -0.05 -0.12 -0.04 0.93 0.72 2dlyA20 LEU 33 HD23 -0.00 -0.08 -0.02 -0.04 0.89 0.75 2dlyA20 TYR 34 H 0.15 0.09 -1.13 -0.55 8.29 6.84 2dlyA20 TYR 34 HA -0.00 -0.10 0.26 -0.75 4.56 3.95 2dlyA20 TYR 34 HB2 -0.01 0.24 0.02 -0.04 3.06 3.27 2dlyA20 TYR 34 HB3 -0.00 -0.06 -0.10 -0.04 2.98 2.78 2dlyA20 TYR 34 HD2 0.00 0.02 -0.06 -0.04 7.15 7.07 2dlyA20 TYR 34 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 2dlyA20 SER 35 H -0.65 0.01 0.16 -0.55 8.46 7.42 2dlyA20 SER 35 HA -0.09 0.19 0.50 -0.75 4.49 4.34 2dlyA20 SER 35 HB2 -0.39 -0.11 0.22 -0.04 3.95 3.63 2dlyA20 SER 35 HB3 -0.13 0.03 0.03 -0.04 3.93 3.81 2dlyA20 GLU 36 H -0.15 0.01 0.04 -0.55 8.60 7.95 2dlyA20 GLU 36 HA 0.05 0.00 0.29 -0.75 4.29 3.89 2dlyA20 GLU 36 HB2 0.39 -0.00 -0.04 -0.04 2.09 2.40 2dlyA20 GLU 36 HB3 0.14 0.02 0.04 -0.04 1.99 2.15 2dlyA20 GLU 36 HG2 0.15 -0.08 0.10 -0.04 2.34 2.47 2dlyA20 GLU 36 HG3 0.28 0.01 0.03 -0.04 2.34 2.63 2dlyA20 ASN 37 H 0.19 -0.07 -1.20 -0.55 8.53 6.90 2dlyA20 ASN 37 HA 0.08 0.01 0.63 -0.75 4.76 4.72 2dlyA20 ASN 37 HB2 0.13 0.38 -0.03 -0.04 2.88 3.32 2dlyA20 ASN 37 HB3 0.07 -0.11 0.09 -0.04 2.79 2.80 2dlyA20 ASN 37 HD21 0.12 0.38 0.19 -0.04 7.03 7.68 2dlyA20 ASN 37 HD22 -0.01 -0.30 0.09 -0.04 7.74 7.48 2dlyA20 GLN 38 H 0.06 0.12 0.18 -0.55 8.47 8.29 2dlyA20 GLN 38 HA 0.03 0.17 0.62 -0.75 4.36 4.43 2dlyA20 GLN 38 HB2 0.03 -0.13 0.15 -0.04 2.15 2.16 2dlyA20 GLN 38 HB3 0.03 0.18 -0.27 -0.04 2.02 1.92 2dlyA20 GLN 38 HG2 0.04 -0.02 -0.07 -0.04 2.40 2.32 2dlyA20 GLN 38 HG3 0.04 0.13 -0.29 -0.04 2.39 2.23 2dlyA20 GLN 38 HE21 0.04 0.00 -0.03 -0.04 6.97 6.94 2dlyA20 GLN 38 HE22 0.03 -0.04 -0.02 -0.04 7.69 7.62 2dlyA20 THR 39 H 0.03 0.13 0.13 -0.55 8.28 8.02 2dlyA20 THR 39 HA 0.04 -0.05 0.27 -0.75 4.39 3.89 2dlyA20 THR 39 HB 0.03 0.06 0.17 -0.04 4.32 4.54 2dlyA20 THR 39 HG23 0.03 0.06 0.05 -0.04 1.22 1.32 2dlyA20 GLY 40 H 0.07 0.43 0.32 -0.55 8.43 8.69 2dlyA20 GLY 40 HA2 0.09 0.07 0.42 -0.51 4.01 4.09 2dlyA20 GLY 40 HA3 0.10 0.16 1.02 -0.51 4.01 4.78 2dlyA20 ALA 41 H 0.09 0.61 0.13 -0.55 8.40 8.68 2dlyA20 ALA 41 HA 0.08 0.35 0.48 -0.75 4.34 4.50 2dlyA20 ALA 41 HB3 0.04 -0.03 0.13 -0.04 1.41 1.51 2dlyA20 PHE 42 H -0.08 0.34 0.41 -0.55 8.34 8.46 2dlyA20 PHE 42 HA 0.05 0.39 1.16 -0.75 4.62 5.47 2dlyA20 PHE 42 HB2 0.07 -0.12 -0.02 -0.04 3.15 3.04 2dlyA20 PHE 42 HB3 0.04 0.06 -0.03 -0.04 3.06 3.09 2dlyA20 PHE 42 HD2 0.03 0.12 -0.12 -0.04 7.28 7.27 2dlyA20 PHE 42 HE2 -0.25 -0.03 -0.49 -0.04 7.38 6.58 2dlyA20 PHE 42 HZ -0.06 0.04 -0.19 -0.04 7.32 7.07 2dlyA20 LEU 43 H 0.23 0.26 0.19 -0.55 8.37 8.51 2dlyA20 LEU 43 HA 0.32 -0.01 0.65 -0.75 4.35 4.56 2dlyA20 LEU 43 HB2 0.06 0.21 0.13 -0.04 1.64 2.00 2dlyA20 LEU 43 HB3 -0.07 0.04 -0.29 -0.04 1.64 1.28 2dlyA20 LEU 43 HG -0.06 -0.08 0.11 -0.04 1.64 1.57 2dlyA20 LEU 43 HD13 -0.18 -0.02 -0.33 -0.04 0.93 0.36 2dlyA20 LEU 43 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.29 2dlyA20 ILE 44 H 0.52 0.32 0.17 -0.55 8.25 8.71 2dlyA20 ILE 44 HA 0.18 0.35 1.03 -0.75 4.18 4.99 2dlyA20 ILE 44 HB 0.50 -0.05 0.02 -0.04 1.89 2.32 2dlyA20 ILE 44 HG12 -0.33 -0.03 -0.12 -0.04 1.49 0.97 2dlyA20 ILE 44 HG13 0.08 -0.00 -0.17 -0.04 1.21 1.08 2dlyA20 ILE 44 HG23 0.08 -0.00 -0.18 -0.04 0.93 0.78 2dlyA20 ILE 44 HD13 0.15 -0.01 -0.11 -0.04 0.88 0.86 2dlyA20 ARG 45 H 0.18 0.53 0.40 -0.55 8.46 9.01 2dlyA20 ARG 45 HA 0.02 0.22 0.85 -0.75 4.34 4.67 2dlyA20 ARG 45 HB2 0.00 -0.06 0.13 -0.04 1.90 1.92 2dlyA20 ARG 45 HB3 0.02 0.04 -0.19 -0.04 1.80 1.64 2dlyA20 ARG 45 HG2 0.08 0.09 0.09 -0.04 1.67 1.89 2dlyA20 ARG 45 HG3 0.04 0.03 -0.18 -0.04 1.67 1.52 2dlyA20 ARG 45 HD2 -0.01 -0.02 -0.24 -0.04 3.22 2.90 2dlyA20 ARG 45 HD3 -0.01 0.07 -0.17 -0.04 3.22 3.07 2dlyA20 GLU 46 H -0.01 0.70 0.27 -0.55 8.60 9.02 2dlyA20 GLU 46 HA -0.30 0.18 0.62 -0.75 4.29 4.03 2dlyA20 GLU 46 HB2 -0.07 -0.09 -0.03 -0.04 2.09 1.86 2dlyA20 GLU 46 HB3 -0.15 0.12 -0.08 -0.04 1.99 1.83 2dlyA20 GLU 46 HG2 -0.53 0.08 0.02 -0.04 2.34 1.86 2dlyA20 GLU 46 HG3 0.07 -0.04 -0.09 -0.04 2.34 2.24 2dlyA20 SER 47 H -0.18 0.30 -0.15 -0.55 8.46 7.89 2dlyA20 SER 47 HA -0.02 -0.04 0.30 -0.75 4.49 3.98 2dlyA20 SER 47 HB2 -0.06 -0.04 0.01 -0.04 3.95 3.82 2dlyA20 SER 47 HB3 -0.02 0.06 -0.05 -0.04 3.93 3.87 2dlyA20 GLU 48 H -0.03 0.11 0.23 -0.55 8.60 8.36 2dlyA20 GLU 48 HA -0.03 0.00 0.27 -0.75 4.29 3.77 2dlyA20 GLU 48 HB2 -0.03 -0.05 0.05 -0.04 2.09 2.03 2dlyA20 GLU 48 HB3 -0.03 0.06 0.09 -0.04 1.99 2.07 2dlyA20 GLU 48 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.24 2dlyA20 GLU 48 HG3 -0.03 0.05 -0.24 -0.04 2.34 2.09 2dlyA20 SER 49 H -0.03 0.08 0.12 -0.55 8.46 8.09 2dlyA20 SER 49 HA -0.02 -0.02 0.32 -0.75 4.49 4.02 2dlyA20 SER 49 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 2dlyA20 SER 49 HB3 -0.02 -0.08 -0.05 -0.04 3.93 3.74 2dlyA20 GLN 50 H -0.04 0.06 -0.39 -0.55 8.47 7.57 2dlyA20 GLN 50 HA -0.02 -0.04 0.46 -0.75 4.36 4.00 2dlyA20 GLN 50 HB2 -0.02 0.17 -0.16 -0.04 2.15 2.10 2dlyA20 GLN 50 HB3 -0.04 0.16 -0.06 -0.04 2.02 2.04 2dlyA20 GLN 50 HG2 -0.04 -0.19 -0.21 -0.04 2.40 1.92 2dlyA20 GLN 50 HG3 -0.02 -0.03 0.06 -0.04 2.39 2.37 2dlyA20 GLN 50 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 2dlyA20 GLN 50 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 2dlyA20 LYS 51 H -0.03 0.19 0.12 -0.55 8.42 8.15 2dlyA20 LYS 51 HA -0.08 0.16 0.93 -0.75 4.32 4.58 2dlyA20 LYS 51 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.79 2dlyA20 LYS 51 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 2dlyA20 LYS 51 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 2dlyA20 LYS 51 HG3 0.00 0.04 -0.21 -0.04 1.46 1.25 2dlyA20 LYS 51 HD2 -0.04 0.00 0.06 -0.04 1.69 1.68 2dlyA20 LYS 51 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2dlyA20 LYS 51 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2dlyA20 LYS 51 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 2dlyA20 GLY 52 H -0.17 0.22 0.09 -0.55 8.43 8.02 2dlyA20 GLY 52 HA2 0.04 -0.00 0.36 -0.51 4.01 3.91 2dlyA20 GLY 52 HA3 0.02 0.22 0.91 -0.51 4.01 4.65 2dlyA20 ASP 53 H -0.10 0.09 -0.30 -0.55 8.40 7.55 2dlyA20 ASP 53 HA 0.13 0.18 0.57 -0.75 4.63 4.76 2dlyA20 ASP 53 HB2 -0.04 0.01 0.01 -0.04 2.71 2.65 2dlyA20 ASP 53 HB3 0.03 0.04 0.15 -0.04 2.70 2.88 2dlyA20 PHE 54 H 0.19 0.37 0.31 -0.55 8.34 8.65 2dlyA20 PHE 54 HA 0.06 0.15 0.87 -0.75 4.62 4.95 2dlyA20 PHE 54 HB2 0.01 -0.01 -0.03 -0.04 3.15 3.08 2dlyA20 PHE 54 HB3 0.01 -0.07 0.02 -0.04 3.06 2.99 2dlyA20 PHE 54 HD2 0.20 -0.00 -0.32 -0.04 7.28 7.11 2dlyA20 PHE 54 HE2 0.42 0.01 -0.09 -0.04 7.38 7.68 2dlyA20 PHE 54 HZ 0.18 -0.04 -0.06 -0.04 7.32 7.36 2dlyA20 SER 55 H 0.25 0.50 0.32 -0.55 8.46 8.98 2dlyA20 SER 55 HA 0.13 0.13 0.88 -0.75 4.49 4.87 2dlyA20 SER 55 HB2 0.11 0.01 -0.13 -0.04 3.95 3.90 2dlyA20 SER 55 HB3 0.08 0.02 -0.15 -0.04 3.93 3.83 2dlyA20 LEU 56 H 0.15 0.70 0.25 -0.55 8.37 8.94 2dlyA20 LEU 56 HA 0.14 0.13 0.78 -0.75 4.35 4.64 2dlyA20 LEU 56 HB2 0.10 -0.06 -0.01 -0.04 1.64 1.64 2dlyA20 LEU 56 HB3 0.25 0.07 0.20 -0.04 1.64 2.13 2dlyA20 LEU 56 HG 0.25 0.03 -0.39 -0.04 1.64 1.49 2dlyA20 LEU 56 HD13 0.24 -0.01 -0.16 -0.04 0.93 0.96 2dlyA20 LEU 56 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.89 2dlyA20 SER 57 H 0.13 0.77 0.31 -0.55 8.46 9.12 2dlyA20 SER 57 HA -0.04 0.20 0.91 -0.75 4.49 4.80 2dlyA20 SER 57 HB2 0.00 0.17 0.14 -0.04 3.95 4.22 2dlyA20 SER 57 HB3 -0.07 0.03 -0.13 -0.04 3.93 3.72 2dlyA20 VAL 58 H 0.02 0.40 0.19 -0.55 8.24 8.29 2dlyA20 VAL 58 HA 0.14 0.42 1.05 -0.75 4.13 4.97 2dlyA20 VAL 58 HB 0.23 -0.03 -0.00 -0.04 2.12 2.28 2dlyA20 VAL 58 HG13 0.10 -0.01 -0.33 -0.04 0.97 0.68 2dlyA20 VAL 58 HG23 0.17 -0.00 -0.21 -0.04 0.95 0.87 2dlyA20 LEU 59 H 0.08 0.39 0.01 -0.55 8.37 8.31 2dlyA20 LEU 59 HA -0.00 0.44 0.90 -0.75 4.35 4.93 2dlyA20 LEU 59 HB2 0.02 0.12 -0.08 -0.04 1.64 1.66 2dlyA20 LEU 59 HB3 0.05 -0.12 0.05 -0.04 1.64 1.58 2dlyA20 LEU 59 HG 0.02 -0.34 -0.32 -0.04 1.64 0.96 2dlyA20 LEU 59 HD13 0.00 0.02 -0.37 -0.04 0.93 0.55 2dlyA20 LEU 59 HD23 0.03 0.03 -0.36 -0.04 0.89 0.55 2dlyA20 ASP 60 H 0.00 0.72 0.06 -0.55 8.40 8.64 2dlyA20 ASP 60 HA 0.03 0.13 0.85 -0.75 4.63 4.88 2dlyA20 ASP 60 HB2 0.04 0.06 -0.15 -0.04 2.71 2.61 2dlyA20 ASP 60 HB3 0.01 -0.02 -0.06 -0.04 2.70 2.60 2dlyA20 GLU 61 H 0.02 0.14 0.04 -0.55 8.60 8.25 2dlyA20 GLU 61 HA 0.01 0.06 0.35 -0.75 4.29 3.95 2dlyA20 GLU 61 HB2 0.01 0.22 0.29 -0.04 2.09 2.57 2dlyA20 GLU 61 HB3 0.01 0.02 0.21 -0.04 1.99 2.19 2dlyA20 GLU 61 HG2 0.01 0.02 -0.00 -0.04 2.34 2.33 2dlyA20 GLU 61 HG3 0.01 -0.13 -0.46 -0.04 2.34 1.73 2dlyA20 GLY 62 H 0.01 0.03 -0.15 -0.55 8.43 7.78 2dlyA20 GLY 62 HA2 0.00 0.11 0.25 -0.51 4.01 3.86 2dlyA20 GLY 62 HA3 0.00 0.18 0.61 -0.51 4.01 4.30 2dlyA20 VAL 63 H -0.00 0.15 -0.87 -0.55 8.24 6.96 2dlyA20 VAL 63 HA -0.01 0.15 0.60 -0.75 4.13 4.11 2dlyA20 VAL 63 HB -0.01 0.10 -0.01 -0.04 2.12 2.16 2dlyA20 VAL 63 HG13 -0.01 -0.11 -0.06 -0.04 0.97 0.75 2dlyA20 VAL 63 HG23 -0.02 0.00 -0.03 -0.04 0.95 0.87 2dlyA20 VAL 64 H -0.05 0.17 0.08 -0.55 8.24 7.89 2dlyA20 VAL 64 HA -0.12 0.43 0.99 -0.75 4.13 4.68 2dlyA20 VAL 64 HB -0.15 -0.06 0.13 -0.04 2.12 2.00 2dlyA20 VAL 64 HG13 -0.45 0.01 -0.21 -0.04 0.97 0.27 2dlyA20 VAL 64 HG23 -0.05 0.03 -0.23 -0.04 0.95 0.66 2dlyA20 LYS 65 H -0.15 0.59 0.13 -0.55 8.42 8.44 2dlyA20 LYS 65 HA -0.28 0.09 0.73 -0.75 4.32 4.11 2dlyA20 LYS 65 HB2 -0.04 0.03 0.08 -0.04 1.87 1.89 2dlyA20 LYS 65 HB3 -0.84 0.00 -0.03 -0.04 1.79 0.88 2dlyA20 LYS 65 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 2dlyA20 LYS 65 HG3 -0.14 0.03 -0.03 -0.04 1.46 1.29 2dlyA20 LYS 65 HD2 -0.04 -0.06 -0.25 -0.04 1.69 1.30 2dlyA20 LYS 65 HD3 0.04 0.00 -0.12 -0.04 1.68 1.56 2dlyA20 LYS 65 HE2 -0.03 -0.02 -0.14 -0.04 2.99 2.76 2dlyA20 LYS 65 HE3 0.00 0.05 -0.07 -0.04 2.99 2.93 2dlyA20 HIS 66 H -0.22 0.20 0.18 -0.55 8.41 8.03 2dlyA20 HIS 66 HA -0.12 0.18 0.64 -0.75 4.63 4.58 2dlyA20 HIS 66 HB2 -0.11 -0.02 0.16 -0.04 3.26 3.26 2dlyA20 HIS 66 HB3 -0.06 -0.02 -0.04 -0.04 3.20 3.04 2dlyA20 HIS 66 HD2 -0.08 0.02 0.12 -0.04 6.97 6.99 2dlyA20 HIS 66 HE1 -0.04 -0.04 -0.03 -0.04 7.75 7.59 2dlyA20 TYR 67 H 0.07 0.77 0.34 -0.55 8.29 8.92 2dlyA20 TYR 67 HA 0.05 0.13 0.98 -0.75 4.56 4.97 2dlyA20 TYR 67 HB2 0.05 -0.03 0.21 -0.04 3.06 3.25 2dlyA20 TYR 67 HB3 0.03 0.05 0.04 -0.04 2.98 3.06 2dlyA20 TYR 67 HD2 0.00 0.06 0.00 -0.04 7.15 7.18 2dlyA20 TYR 67 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.76 2dlyA20 ARG 68 H 0.12 0.18 0.16 -0.55 8.46 8.37 2dlyA20 ARG 68 HA 0.08 0.05 0.54 -0.75 4.34 4.26 2dlyA20 ARG 68 HB2 0.05 0.01 0.20 -0.04 1.90 2.11 2dlyA20 ARG 68 HB3 0.03 0.01 -0.02 -0.04 1.80 1.78 2dlyA20 ARG 68 HG2 0.04 -0.03 0.01 -0.04 1.67 1.65 2dlyA20 ARG 68 HG3 0.03 0.01 0.04 -0.04 1.67 1.71 2dlyA20 ARG 68 HD2 0.04 0.06 0.07 -0.04 3.22 3.35 2dlyA20 ARG 68 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2dlyA20 ILE 69 H 0.10 0.46 0.29 -0.55 8.25 8.54 2dlyA20 ILE 69 HA 0.04 0.20 0.86 -0.75 4.18 4.53 2dlyA20 ILE 69 HB 0.19 -0.07 0.06 -0.04 1.89 2.03 2dlyA20 ILE 69 HG12 0.08 0.03 -0.17 -0.04 1.49 1.39 2dlyA20 ILE 69 HG13 0.11 0.05 -0.12 -0.04 1.21 1.21 2dlyA20 ILE 69 HG23 0.12 0.02 -0.19 -0.04 0.93 0.85 2dlyA20 ILE 69 HD13 -0.18 -0.03 -0.25 -0.04 0.88 0.38 2dlyA20 ARG 70 H -0.30 0.35 0.16 -0.55 8.46 8.13 2dlyA20 ARG 70 HA 0.01 0.06 0.60 -0.75 4.34 4.25 2dlyA20 ARG 70 HB2 -0.99 0.08 0.07 -0.04 1.90 1.01 2dlyA20 ARG 70 HB3 0.05 0.02 0.04 -0.04 1.80 1.87 2dlyA20 ARG 70 HG2 0.02 -0.00 -0.00 -0.04 1.67 1.64 2dlyA20 ARG 70 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.54 2dlyA20 ARG 70 HD2 -0.09 -0.08 -0.23 -0.04 3.22 2.79 2dlyA20 ARG 70 HD3 -0.37 0.10 0.04 -0.04 3.22 2.95 2dlyA20 ARG 71 H 0.12 0.16 0.21 -0.55 8.46 8.40 2dlyA20 ARG 71 HA 0.16 0.18 1.14 -0.75 4.34 5.07 2dlyA20 ARG 71 HB2 0.04 -0.06 0.08 -0.04 1.90 1.92 2dlyA20 ARG 71 HB3 -0.14 0.17 0.11 -0.04 1.80 1.89 2dlyA20 ARG 71 HG2 -0.02 -0.03 -0.12 -0.04 1.67 1.45 2dlyA20 ARG 71 HG3 0.26 -0.08 -0.31 -0.04 1.67 1.49 2dlyA20 ARG 71 HD2 0.38 0.10 -0.05 -0.04 3.22 3.62 2dlyA20 ARG 71 HD3 0.12 -0.09 -0.12 -0.04 3.22 3.09 2dlyA20 LEU 72 H 0.08 0.40 0.11 -0.55 8.37 8.42 2dlyA20 LEU 72 HA 0.07 0.19 0.65 -0.75 4.35 4.51 2dlyA20 LEU 72 HB2 -0.01 -0.09 -0.01 -0.04 1.64 1.50 2dlyA20 LEU 72 HB3 -0.03 -0.22 0.18 -0.04 1.64 1.52 2dlyA20 LEU 72 HG -0.19 0.02 -0.04 -0.04 1.64 1.39 2dlyA20 LEU 72 HD13 -0.18 0.02 -0.29 -0.04 0.93 0.44 2dlyA20 LEU 72 HD23 0.07 0.01 -0.19 -0.04 0.89 0.75 2dlyA20 ASP 73 H -0.01 0.05 0.15 -0.55 8.40 8.05 2dlyA20 ASP 73 HA -0.01 0.29 0.83 -0.75 4.63 4.99 2dlyA20 ASP 73 HB2 0.00 0.05 0.00 -0.04 2.71 2.72 2dlyA20 ASP 73 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.67 2dlyA20 GLU 74 H -0.03 -0.19 0.07 -0.55 8.60 7.90 2dlyA20 GLU 74 HA -0.02 0.27 0.91 -0.75 4.29 4.70 2dlyA20 GLU 74 HB2 -0.02 0.05 0.02 -0.04 2.09 2.09 2dlyA20 GLU 74 HB3 -0.02 0.03 -0.00 -0.04 1.99 1.95 2dlyA20 GLU 74 HG2 -0.04 -0.06 0.06 -0.04 2.34 2.25 2dlyA20 GLU 74 HG3 -0.04 -0.08 0.02 -0.04 2.34 2.19 2dlyA20 GLY 75 H -0.03 -0.20 -0.06 -0.55 8.43 7.59 2dlyA20 GLY 75 HA2 -0.01 0.22 0.73 -0.51 4.01 4.44 2dlyA20 GLY 75 HA3 -0.02 -0.07 0.31 -0.51 4.01 3.72 2dlyA20 GLY 76 H 0.02 0.11 0.02 -0.55 8.43 8.03 2dlyA20 GLY 76 HA2 -0.23 0.21 0.75 -0.51 4.01 4.23 2dlyA20 GLY 76 HA3 -0.06 0.08 0.50 -0.51 4.01 4.02 2dlyA20 PHE 77 H 0.31 0.29 0.08 -0.55 8.34 8.46 2dlyA20 PHE 77 HA 0.22 0.33 1.04 -0.75 4.62 5.46 2dlyA20 PHE 77 HB2 0.23 -0.12 -0.18 -0.04 3.15 3.04 2dlyA20 PHE 77 HB3 0.14 0.06 -0.08 -0.04 3.06 3.14 2dlyA20 PHE 77 HD2 0.16 0.01 -0.28 -0.04 7.28 7.12 2dlyA20 PHE 77 HE2 0.28 0.11 0.00 -0.04 7.38 7.73 2dlyA20 PHE 77 HZ 0.16 0.01 -0.02 -0.04 7.32 7.43 2dlyA20 PHE 78 H 0.28 0.73 0.22 -0.55 8.34 9.01 2dlyA20 PHE 78 HA 0.28 -0.04 0.63 -0.75 4.62 4.74 2dlyA20 PHE 78 HB2 -0.01 0.46 0.31 -0.04 3.15 3.88 2dlyA20 PHE 78 HB3 0.05 -0.10 -0.28 -0.04 3.06 2.69 2dlyA20 PHE 78 HD2 0.05 0.04 -0.41 -0.04 7.28 6.92 2dlyA20 PHE 78 HE2 0.04 -0.03 -0.33 -0.04 7.38 7.02 2dlyA20 PHE 78 HZ 0.04 0.01 -0.13 -0.04 7.32 7.20 2dlyA20 LEU 79 H 0.36 0.14 0.14 -0.55 8.37 8.46 2dlyA20 LEU 79 HA 0.02 0.22 0.81 -0.75 4.35 4.64 2dlyA20 LEU 79 HB2 0.44 -0.05 0.05 -0.04 1.64 2.04 2dlyA20 LEU 79 HB3 0.09 0.02 0.03 -0.04 1.64 1.73 2dlyA20 LEU 79 HG 0.04 0.02 0.06 -0.04 1.64 1.72 2dlyA20 LEU 79 HD13 0.26 0.06 -0.16 -0.04 0.93 1.05 2dlyA20 LEU 79 HD23 -0.35 -0.00 -0.03 -0.04 0.89 0.47 2dlyA20 THR 80 H 0.29 0.18 0.14 -0.55 8.28 8.34 2dlyA20 THR 80 HA 0.22 0.21 0.76 -0.75 4.39 4.83 2dlyA20 THR 80 HB 0.06 0.13 -0.15 -0.04 4.32 4.32 2dlyA20 THR 80 HG23 0.09 -0.00 -0.07 -0.04 1.22 1.19 2dlyA20 ARG 81 H 0.17 0.22 0.13 -0.55 8.46 8.42 2dlyA20 ARG 81 HA -0.12 0.12 0.37 -0.75 4.34 3.96 2dlyA20 ARG 81 HB2 0.02 0.01 0.05 -0.04 1.90 1.94 2dlyA20 ARG 81 HB3 -0.05 0.04 0.10 -0.04 1.80 1.85 2dlyA20 ARG 81 HG2 0.15 -0.02 0.06 -0.04 1.67 1.82 2dlyA20 ARG 81 HG3 0.03 0.03 0.03 -0.04 1.67 1.72 2dlyA20 ARG 81 HD2 -0.20 0.01 0.01 -0.04 3.22 2.99 2dlyA20 ARG 81 HD3 -0.11 -0.00 -0.12 -0.04 3.22 2.95 2dlyA20 ARG 82 H 0.04 -0.04 -0.69 -0.55 8.46 7.21 2dlyA20 ARG 82 HA -0.05 0.20 0.70 -0.75 4.34 4.43 2dlyA20 ARG 82 HB2 0.00 0.03 -0.07 -0.04 1.90 1.82 2dlyA20 ARG 82 HB3 -0.02 0.03 0.09 -0.04 1.80 1.86 2dlyA20 ARG 82 HG2 0.02 -0.15 -0.08 -0.04 1.67 1.41 2dlyA20 ARG 82 HG3 0.01 0.04 -0.05 -0.04 1.67 1.63 2dlyA20 ARG 82 HD2 -0.02 0.08 -0.19 -0.04 3.22 3.05 2dlyA20 ARG 82 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.08 2dlyA20 LYS 83 H -0.04 0.54 -0.26 -0.55 8.42 8.10 2dlyA20 LYS 83 HA -0.37 0.12 0.62 -0.75 4.32 3.93 2dlyA20 LYS 83 HB2 -0.03 -0.10 -0.08 -0.04 1.87 1.62 2dlyA20 LYS 83 HB3 -0.52 -0.04 -0.04 -0.04 1.79 1.15 2dlyA20 LYS 83 HG2 -0.27 0.35 0.12 -0.04 1.46 1.61 2dlyA20 LYS 83 HG3 -0.14 -0.01 -0.07 -0.04 1.46 1.20 2dlyA20 LYS 83 HD2 -1.20 -0.01 0.01 -0.04 1.69 0.44 2dlyA20 LYS 83 HD3 -1.12 -0.05 0.01 -0.04 1.68 0.48 2dlyA20 LYS 83 HE2 -0.58 0.02 0.18 -0.04 2.99 2.57 2dlyA20 LYS 83 HE3 -0.66 0.01 0.06 -0.04 2.99 2.36 2dlyA20 VAL 84 H -0.72 0.27 0.16 -0.55 8.24 7.41 2dlyA20 VAL 84 HA -0.18 0.11 0.85 -0.75 4.13 4.15 2dlyA20 VAL 84 HB -0.22 -0.02 -0.03 -0.04 2.12 1.81 2dlyA20 VAL 84 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 2dlyA20 VAL 84 HG23 -0.21 0.01 -0.28 -0.04 0.95 0.42 2dlyA20 PHE 85 H 0.11 0.81 0.38 -0.55 8.34 9.09 2dlyA20 PHE 85 HA 0.02 0.20 0.85 -0.75 4.62 4.94 2dlyA20 PHE 85 HB2 0.23 0.01 -0.15 -0.04 3.15 3.20 2dlyA20 PHE 85 HB3 0.08 -0.16 -0.06 -0.04 3.06 2.87 2dlyA20 PHE 85 HD2 0.05 -0.02 -0.11 -0.04 7.28 7.16 2dlyA20 PHE 85 HE2 -0.66 -0.02 -0.00 -0.04 7.38 6.65 2dlyA20 PHE 85 HZ -1.51 0.00 0.01 -0.04 7.32 5.78 2dlyA20 SER 86 H 0.26 0.10 0.16 -0.55 8.46 8.43 2dlyA20 SER 86 HA 0.14 0.18 0.76 -0.75 4.49 4.82 2dlyA20 SER 86 HB2 0.10 0.02 0.06 -0.04 3.95 4.10 2dlyA20 SER 86 HB3 0.12 -0.04 0.03 -0.04 3.93 4.01 2dlyA20 THR 87 H 0.21 0.02 0.16 -0.55 8.28 8.13 2dlyA20 THR 87 HA 0.30 0.33 0.90 -0.75 4.39 5.17 2dlyA20 THR 87 HB 0.08 0.02 0.13 -0.04 4.32 4.51 2dlyA20 THR 87 HG23 0.11 0.03 -0.16 -0.04 1.22 1.16 2dlyA20 LEU 88 H -0.12 0.27 0.12 -0.55 8.37 8.09 2dlyA20 LEU 88 HA -0.30 0.12 0.30 -0.75 4.35 3.72 2dlyA20 LEU 88 HB2 0.07 -0.02 0.07 -0.04 1.64 1.72 2dlyA20 LEU 88 HB3 0.04 0.06 -0.01 -0.04 1.64 1.70 2dlyA20 LEU 88 HG -0.87 -0.01 0.04 -0.04 1.64 0.75 2dlyA20 LEU 88 HD13 -0.66 0.02 -0.04 -0.04 0.93 0.22 2dlyA20 LEU 88 HD23 -0.95 0.02 -0.08 -0.04 0.89 -0.16 2dlyA20 ASN 89 H 0.07 0.06 -0.31 -0.55 8.53 7.80 2dlyA20 ASN 89 HA 0.08 0.15 0.41 -0.75 4.76 4.64 2dlyA20 ASN 89 HB2 0.12 -0.01 0.08 -0.04 2.88 3.03 2dlyA20 ASN 89 HB3 0.06 -0.00 0.03 -0.04 2.79 2.84 2dlyA20 ASN 89 HD21 0.38 -0.06 0.01 -0.04 7.03 7.32 2dlyA20 ASN 89 HD22 0.21 0.09 0.00 -0.04 7.74 8.01 2dlyA20 GLU 90 H 0.02 0.08 -0.11 -0.55 8.60 8.03 2dlyA20 GLU 90 HA -0.07 0.13 0.42 -0.75 4.29 4.02 2dlyA20 GLU 90 HB2 0.14 -0.08 0.08 -0.04 2.09 2.18 2dlyA20 GLU 90 HB3 0.10 0.11 0.14 -0.04 1.99 2.30 2dlyA20 GLU 90 HG2 0.05 0.08 0.04 -0.04 2.34 2.46 2dlyA20 GLU 90 HG3 0.08 -0.13 0.12 -0.04 2.34 2.37 2dlyA20 PHE 91 H -0.16 0.16 -0.80 -0.55 8.34 6.98 2dlyA20 PHE 91 HA -2.58 0.08 0.46 -0.75 4.62 1.82 2dlyA20 PHE 91 HB2 -0.16 -0.05 -0.10 -0.04 3.15 2.80 2dlyA20 PHE 91 HB3 -0.36 0.16 0.12 -0.04 3.06 2.94 2dlyA20 PHE 91 HD2 -0.01 0.03 -0.43 -0.04 7.28 6.83 2dlyA20 PHE 91 HE2 0.05 -0.00 -0.15 -0.04 7.38 7.24 2dlyA20 PHE 91 HZ -0.01 0.04 -0.09 -0.04 7.32 7.22 2dlyA20 VAL 92 H -0.28 0.38 -0.05 -0.55 8.24 7.74 2dlyA20 VAL 92 HA -0.26 0.13 0.69 -0.75 4.13 3.94 2dlyA20 VAL 92 HB -0.58 0.04 0.11 -0.04 2.12 1.65 2dlyA20 VAL 92 HG13 -0.43 0.01 -0.13 -0.04 0.97 0.38 2dlyA20 VAL 92 HG23 -0.60 0.02 -0.06 -0.04 0.95 0.27 2dlyA20 ASN 93 H -0.23 0.55 0.10 -0.55 8.53 8.40 2dlyA20 ASN 93 HA -0.10 0.11 0.36 -0.75 4.76 4.37 2dlyA20 ASN 93 HB2 -0.09 -0.03 0.11 -0.04 2.88 2.83 2dlyA20 ASN 93 HB3 -0.06 0.01 -0.00 -0.04 2.79 2.70 2dlyA20 ASN 93 HD21 0.03 -0.01 0.01 -0.04 7.03 7.01 2dlyA20 ASN 93 HD22 -0.02 0.06 0.06 -0.04 7.74 7.80 2dlyA20 TYR 94 H -0.28 0.06 -0.83 -0.55 8.29 6.69 2dlyA20 TYR 94 HA -0.15 0.16 0.67 -0.75 4.56 4.49 2dlyA20 TYR 94 HB2 -0.15 0.09 0.08 -0.04 3.06 3.04 2dlyA20 TYR 94 HB3 -0.59 -0.01 0.11 -0.04 2.98 2.45 2dlyA20 TYR 94 HD2 -0.12 0.02 -0.23 -0.04 7.15 6.78 2dlyA20 TYR 94 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.72 2dlyA20 TYR 95 H -0.33 0.27 0.01 -0.55 8.29 7.68 2dlyA20 TYR 95 HA 0.02 0.16 0.49 -0.75 4.56 4.48 2dlyA20 TYR 95 HB2 -0.40 0.06 0.19 -0.04 3.06 2.87 2dlyA20 TYR 95 HB3 -0.25 -0.06 0.14 -0.04 2.98 2.77 2dlyA20 TYR 95 HD2 -0.60 0.13 0.12 -0.04 7.15 6.76 2dlyA20 TYR 95 HE2 -0.48 -0.02 0.01 -0.04 6.85 6.32 2dlyA20 THR 96 H -0.13 0.15 -1.00 -0.55 8.28 6.75 2dlyA20 THR 96 HA -0.14 0.23 0.44 -0.75 4.39 4.16 2dlyA20 THR 96 HB -0.06 -0.04 0.03 -0.04 4.32 4.21 2dlyA20 THR 96 HG23 -0.15 -0.06 -0.06 -0.04 1.22 0.90 2dlyA20 THR 97 H -0.10 0.55 -0.33 -0.55 8.28 7.85 2dlyA20 THR 97 HA -0.07 0.14 0.78 -0.75 4.39 4.49 2dlyA20 THR 97 HB -0.13 -0.08 0.09 -0.04 4.32 4.16 2dlyA20 THR 97 HG23 -0.19 -0.01 0.05 -0.04 1.22 1.03 2dlyA20 THR 98 H -0.02 0.24 -0.01 -0.55 8.28 7.95 2dlyA20 THR 98 HA -0.01 0.12 0.51 -0.75 4.39 4.26 2dlyA20 THR 98 HB -0.02 0.15 -0.20 -0.04 4.32 4.21 2dlyA20 THR 98 HG23 0.06 -0.05 -0.09 -0.04 1.22 1.10 2dlyA20 SER 99 H 0.01 0.19 -0.02 -0.55 8.46 8.09 2dlyA20 SER 99 HA -0.02 0.20 0.56 -0.75 4.49 4.48 2dlyA20 SER 99 HB2 -0.07 0.10 -0.44 -0.04 3.95 3.49 2dlyA20 SER 99 HB3 -0.04 -0.07 -0.47 -0.04 3.93 3.31 2dlyA20 ASP 100 H 0.14 0.26 -0.76 -0.55 8.40 7.50 2dlyA20 ASP 100 HA 0.06 -0.00 0.24 -0.75 4.63 4.17 2dlyA20 ASP 100 HB2 0.26 0.01 0.08 -0.04 2.71 3.02 2dlyA20 ASP 100 HB3 0.10 0.01 0.01 -0.04 2.70 2.78 2dlyA20 GLY 101 H 0.01 0.09 0.14 -0.55 8.43 8.13 2dlyA20 GLY 101 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.85 2dlyA20 GLY 101 HA3 -0.02 0.01 0.56 -0.51 4.01 4.06 2dlyA20 LEU 102 H -0.14 0.31 -0.70 -0.55 8.37 7.30 2dlyA20 LEU 102 HA -0.29 -0.06 0.28 -0.75 4.35 3.52 2dlyA20 LEU 102 HB2 -0.28 -0.03 -0.14 -0.04 1.64 1.16 2dlyA20 LEU 102 HB3 -0.31 0.02 -0.02 -0.04 1.64 1.28 2dlyA20 LEU 102 HG -0.59 -0.01 -0.01 -0.04 1.64 1.00 2dlyA20 LEU 102 HD13 -1.12 -0.02 -0.01 -0.04 0.93 -0.26 2dlyA20 LEU 102 HD23 -1.01 -0.01 0.00 -0.04 0.89 -0.17 2dlyA20 CYS 103 H -0.06 0.06 0.14 -0.55 8.50 8.09 2dlyA20 CYS 103 HA 0.02 0.12 0.42 -0.75 4.58 4.39 2dlyA20 CYS 103 HB2 0.13 -0.00 0.11 -0.04 2.97 3.17 2dlyA20 CYS 103 HB3 0.17 -0.04 0.05 -0.04 2.97 3.10 2dlyA20 VAL 104 H -0.05 0.08 -0.29 -0.55 8.24 7.43 2dlyA20 VAL 104 HA -0.01 0.14 0.55 -0.75 4.13 4.06 2dlyA20 VAL 104 HB 0.02 0.07 -0.10 -0.04 2.12 2.06 2dlyA20 VAL 104 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.73 2dlyA20 VAL 104 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2dlyA20 LYS 105 H -0.02 0.13 0.05 -0.55 8.42 8.03 2dlyA20 LYS 105 HA -0.08 0.11 0.51 -0.75 4.32 4.10 2dlyA20 LYS 105 HB2 -0.02 -0.15 -0.06 -0.04 1.87 1.60 2dlyA20 LYS 105 HB3 -0.02 0.02 -0.09 -0.04 1.79 1.65 2dlyA20 LYS 105 HG2 -0.06 0.17 -0.28 -0.04 1.46 1.24 2dlyA20 LYS 105 HG3 -0.02 -0.06 -0.47 -0.04 1.46 0.86 2dlyA20 LYS 105 HD2 -0.03 0.03 -0.96 -0.04 1.69 0.68 2dlyA20 LYS 105 HD3 -0.02 -0.13 -0.30 -0.04 1.68 1.19 2dlyA20 LYS 105 HE2 -0.02 0.08 -0.34 -0.04 2.99 2.67 2dlyA20 LYS 105 HE3 -0.02 0.06 -0.13 -0.04 2.99 2.86 2dlyA20 LEU 106 H -0.17 0.25 -0.02 -0.55 8.37 7.89 2dlyA20 LEU 106 HA -0.11 0.12 0.47 -0.75 4.35 4.08 2dlyA20 LEU 106 HB2 -0.64 0.03 -0.04 -0.04 1.64 0.96 2dlyA20 LEU 106 HB3 -1.95 -0.01 -0.10 -0.04 1.64 -0.46 2dlyA20 LEU 106 HG -0.32 0.03 -0.02 -0.04 1.64 1.29 2dlyA20 LEU 106 HD13 -0.51 -0.02 -0.05 -0.04 0.93 0.31 2dlyA20 LEU 106 HD23 -0.21 -0.01 -0.15 -0.04 0.89 0.49 2dlyA20 GLU 107 H 0.13 0.20 0.23 -0.55 8.60 8.62 2dlyA20 GLU 107 HA 0.06 0.14 0.54 -0.75 4.29 4.28 2dlyA20 GLU 107 HB2 0.12 -0.11 0.21 -0.04 2.09 2.27 2dlyA20 GLU 107 HB3 0.08 -0.01 0.03 -0.04 1.99 2.06 2dlyA20 GLU 107 HG2 0.04 0.10 -0.00 -0.04 2.34 2.44 2dlyA20 GLU 107 HG3 0.06 0.13 0.14 -0.04 2.34 2.62 2dlyA20 LYS 108 H 0.25 0.13 0.01 -0.55 8.42 8.25 2dlyA20 LYS 108 HA 0.26 0.21 0.82 -0.75 4.32 4.86 2dlyA20 LYS 108 HB2 0.08 -0.02 -0.06 -0.04 1.87 1.83 2dlyA20 LYS 108 HB3 0.08 0.06 0.06 -0.04 1.79 1.94 2dlyA20 LYS 108 HG2 0.11 0.18 -0.48 -0.04 1.46 1.22 2dlyA20 LYS 108 HG3 0.09 -0.06 -0.18 -0.04 1.46 1.27 2dlyA20 LYS 108 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.62 2dlyA20 LYS 108 HD3 0.06 0.01 -0.04 -0.04 1.68 1.67 2dlyA20 LYS 108 HE2 0.07 0.04 0.02 -0.04 2.99 3.07 2dlyA20 LYS 108 HE3 0.07 0.03 -0.01 -0.04 2.99 3.04 2dlyA20 PRO 109 HA -1.12 0.09 0.55 -0.51 4.44 3.45 2dlyA20 PRO 109 HB2 0.03 0.16 -0.11 -0.04 2.28 2.32 2dlyA20 PRO 109 HB3 0.01 -0.12 0.11 -0.04 2.02 1.98 2dlyA20 PRO 109 HG2 0.04 0.10 0.09 -0.04 2.03 2.23 2dlyA20 PRO 109 HG3 0.20 -0.04 0.10 -0.04 2.03 2.25 2dlyA20 PRO 109 HD2 0.08 0.11 0.22 -0.04 3.68 4.04 2dlyA20 PRO 109 HD3 0.18 0.13 0.15 -0.04 3.65 4.07 2dlyA20 CYS 110 H -0.17 0.60 0.31 -0.55 8.50 8.69 2dlyA20 CYS 110 HA -0.01 -0.02 0.30 -0.75 4.58 4.09 2dlyA20 CYS 110 HB2 -0.09 0.00 -0.10 -0.04 2.97 2.75 2dlyA20 CYS 110 HB3 -0.00 0.04 -0.07 -0.04 2.97 2.90 2dlyA20 LEU 111 H -0.00 0.12 0.10 -0.55 8.37 8.04 2dlyA20 LEU 111 HA 0.02 0.21 0.77 -0.75 4.35 4.60 2dlyA20 LEU 111 HB2 -0.09 -0.01 0.03 -0.04 1.64 1.53 2dlyA20 LEU 111 HB3 -0.13 -0.04 0.07 -0.04 1.64 1.51 2dlyA20 LEU 111 HG 0.02 0.10 -0.14 -0.04 1.64 1.58 2dlyA20 LEU 111 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 2dlyA20 LEU 111 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2dlyA20 LYS 112 H -0.07 0.16 0.13 -0.55 8.42 8.09 2dlyA20 LYS 112 HA 0.04 0.18 0.91 -0.75 4.32 4.69 2dlyA20 LYS 112 HB2 -0.07 -0.04 0.04 -0.04 1.87 1.75 2dlyA20 LYS 112 HB3 -0.05 0.05 -0.07 -0.04 1.79 1.67 2dlyA20 LYS 112 HG2 -0.20 -0.00 -0.06 -0.04 1.46 1.16 2dlyA20 LYS 112 HG3 0.06 0.06 -0.07 -0.04 1.46 1.46 2dlyA20 LYS 112 HD2 -0.01 0.08 -0.55 -0.04 1.69 1.17 2dlyA20 LYS 112 HD3 -0.13 -0.09 -0.11 -0.04 1.68 1.30 2dlyA20 LYS 112 HE2 -1.05 0.00 -0.07 -0.04 2.99 1.84 2dlyA20 LYS 112 HE3 -0.50 0.16 0.06 -0.04 2.99 2.66 2dlyA20 ILE 113 H -0.06 0.15 0.09 -0.55 8.25 7.89 2dlyA20 ILE 113 HA -0.13 0.04 0.56 -0.75 4.18 3.89 2dlyA20 ILE 113 HB -0.02 0.01 0.04 -0.04 1.89 1.87 2dlyA20 ILE 113 HG12 -0.14 -0.02 0.03 -0.04 1.49 1.32 2dlyA20 ILE 113 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.14 2dlyA20 ILE 113 HG23 0.03 0.03 -0.00 -0.04 0.93 0.95 2dlyA20 ILE 113 HD13 -0.16 0.01 -0.06 -0.04 0.88 0.64 2dlyA20 GLN 114 H -0.01 0.09 0.19 -0.55 8.47 8.20 2dlyA20 GLN 114 HA -0.02 0.10 0.41 -0.75 4.36 4.09 2dlyA20 GLN 114 HB2 0.02 -0.02 0.19 -0.04 2.15 2.30 2dlyA20 GLN 114 HB3 0.01 -0.09 0.02 -0.04 2.02 1.92 2dlyA20 GLN 114 HG2 0.00 0.10 0.06 -0.04 2.40 2.52 2dlyA20 GLN 114 HG3 -0.00 0.05 0.09 -0.04 2.39 2.49 2dlyA20 GLN 114 HE21 0.01 0.07 -0.02 -0.04 6.97 6.99 2dlyA20 GLN 114 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 2dlyA20 VAL 115 H -0.01 0.20 0.15 -0.55 8.24 8.02 2dlyA20 VAL 115 HA -0.01 0.18 0.60 -0.75 4.13 4.15 2dlyA20 VAL 115 HB -0.01 0.01 0.17 -0.04 2.12 2.24 2dlyA20 VAL 115 HG13 -0.02 0.03 0.01 -0.04 0.97 0.95 2dlyA20 VAL 115 HG23 -0.02 -0.00 0.05 -0.04 0.95 0.94 2dlyA20 SER 116 H 0.00 0.31 -0.70 -0.55 8.46 7.53 2dlyA20 SER 116 HA 0.00 0.00 0.22 -0.75 4.49 3.96 2dlyA20 SER 116 HB2 0.00 -0.01 -0.09 -0.04 3.95 3.81 2dlyA20 SER 116 HB3 0.00 0.11 0.06 -0.04 3.93 4.06 2dlyA20 GLY 117 H -0.00 0.05 -0.37 -0.55 8.43 7.56 2dlyA20 GLY 117 HA2 -0.00 0.21 0.77 -0.51 4.01 4.47 2dlyA20 GLY 117 HA3 -0.01 0.04 0.21 -0.51 4.01 3.75 2dlyA20 PRO 118 HA -0.00 0.10 0.35 -0.51 4.44 4.37 2dlyA20 PRO 118 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 2dlyA20 PRO 118 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2dlyA20 PRO 118 HG2 -0.00 0.03 0.00 -0.04 2.03 2.02 2dlyA20 PRO 118 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 2dlyA20 PRO 118 HD2 -0.00 0.12 0.22 -0.04 3.68 3.97 2dlyA20 PRO 118 HD3 -0.00 0.17 0.14 -0.04 3.65 3.91 2dlyA20 SER 119 H -0.01 -0.01 -0.59 -0.55 8.46 7.31 2dlyA20 SER 119 HA -0.01 -0.01 0.30 -0.75 4.49 4.02 2dlyA20 SER 119 HB2 -0.02 0.02 -0.04 -0.04 3.95 3.87 2dlyA20 SER 119 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.91 2dlyA20 SER 120 H -0.01 0.16 0.26 -0.55 8.46 8.32 2dlyA20 SER 120 HA -0.01 0.13 0.87 -0.75 4.49 4.72 2dlyA20 SER 120 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.91 2dlyA20 SER 120 HB3 -0.01 0.17 -0.10 -0.04 3.93 3.95 2dlyA20 GLY 121 H -0.02 0.20 0.04 -0.55 8.43 8.10 2dlyA20 GLY 121 HA2 -0.02 0.06 0.20 -0.51 4.01 3.74 2dlyA20 GLY 121 HA3 -0.01 0.11 0.24 -0.51 4.01 3.84