============================================================================= 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 -9.588 5.123 -6.122 -99.200 -91.000 TRP6 18 1.020 -9.903 2.840 -5.615 -99.200 -91.000 PHE 19 1.000 -5.011 -1.197 -5.666 -99.200 -91.000 PHE 20 1.000 -1.135 6.282 -4.373 -99.200 -91.000 TYR 34 0.840 2.936 16.461 -3.530 -99.200 -91.000 PHE 42 1.000 -10.555 8.632 -2.625 -99.200 -91.000 PHE 54 1.000 -7.146 -4.587 -0.770 -99.200 -91.000 HIS 66 0.900 -2.956 5.999 9.059 -99.200 -91.000 TYR 67 0.840 -11.177 6.572 8.303 -99.200 -91.000 PHE 77 1.000 -12.160 -5.797 -1.057 -99.200 -91.000 PHE 78 1.000 -17.017 -5.168 7.142 -99.200 -91.000 PHE 85 1.000 -19.209 0.405 0.083 -99.200 -91.000 PHE 91 1.000 -14.109 1.564 0.913 -99.200 -91.000 TYR 94 0.840 -23.125 4.218 -0.070 -99.200 -91.000 TYR 95 0.840 -17.601 4.887 2.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlyA10 GLY 1 HA2 0.00 -0.06 0.15 -0.51 4.01 3.59 2dlyA10 GLY 1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 2dlyA10 SER 2 H 0.01 0.05 0.09 -0.55 8.46 8.06 2dlyA10 SER 2 HA 0.01 0.12 0.69 -0.75 4.49 4.55 2dlyA10 SER 2 HB2 0.01 -0.04 0.10 -0.04 3.95 3.97 2dlyA10 SER 2 HB3 0.01 0.09 0.02 -0.04 3.93 4.01 2dlyA10 SER 3 H 0.01 0.06 0.15 -0.55 8.46 8.13 2dlyA10 SER 3 HA 0.01 0.03 0.36 -0.75 4.49 4.14 2dlyA10 SER 3 HB2 0.01 -0.00 0.14 -0.04 3.95 4.05 2dlyA10 SER 3 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 2dlyA10 GLY 4 H 0.01 0.07 0.15 -0.55 8.43 8.12 2dlyA10 GLY 4 HA2 0.01 0.16 0.69 -0.51 4.01 4.36 2dlyA10 GLY 4 HA3 0.01 0.03 0.33 -0.51 4.01 3.86 2dlyA10 SER 5 H 0.02 0.14 0.13 -0.55 8.46 8.20 2dlyA10 SER 5 HA 0.03 0.02 0.28 -0.75 4.49 4.07 2dlyA10 SER 5 HB2 0.02 0.01 0.17 -0.04 3.95 4.11 2dlyA10 SER 5 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 2dlyA10 SER 6 H 0.02 0.08 -0.59 -0.55 8.46 7.43 2dlyA10 SER 6 HA 0.02 0.15 0.92 -0.75 4.49 4.83 2dlyA10 SER 6 HB2 0.02 -0.05 -0.04 -0.04 3.95 3.83 2dlyA10 SER 6 HB3 0.02 0.11 -0.23 -0.04 3.93 3.78 2dlyA10 GLY 7 H 0.03 0.26 0.10 -0.55 8.43 8.28 2dlyA10 GLY 7 HA2 0.04 0.01 0.26 -0.51 4.01 3.81 2dlyA10 GLY 7 HA3 0.05 0.16 0.62 -0.51 4.01 4.32 2dlyA10 ALA 8 H 0.06 0.13 0.11 -0.55 8.40 8.15 2dlyA10 ALA 8 HA 0.05 -0.00 0.35 -0.75 4.34 3.98 2dlyA10 ALA 8 HB3 0.10 0.02 0.07 -0.04 1.41 1.55 2dlyA10 GLU 9 H 0.04 0.10 0.13 -0.55 8.60 8.32 2dlyA10 GLU 9 HA 0.04 0.21 0.65 -0.75 4.29 4.43 2dlyA10 GLU 9 HB2 0.03 -0.04 0.24 -0.04 2.09 2.27 2dlyA10 GLU 9 HB3 0.02 -0.04 0.16 -0.04 1.99 2.09 2dlyA10 GLU 9 HG2 0.03 0.10 0.04 -0.04 2.34 2.46 2dlyA10 GLU 9 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2dlyA10 ASP 10 H 0.05 0.55 0.01 -0.55 8.40 8.46 2dlyA10 ASP 10 HA 0.01 0.08 0.96 -0.75 4.63 4.92 2dlyA10 ASP 10 HB2 0.06 0.11 0.02 -0.04 2.71 2.86 2dlyA10 ASP 10 HB3 -0.03 -0.07 -0.06 -0.04 2.70 2.50 2dlyA10 ARG 11 H -0.01 0.04 0.15 -0.55 8.46 8.09 2dlyA10 ARG 11 HA 0.02 0.29 0.91 -0.75 4.34 4.81 2dlyA10 ARG 11 HB2 0.00 0.05 -0.03 -0.04 1.90 1.88 2dlyA10 ARG 11 HB3 0.02 0.12 -0.05 -0.04 1.80 1.85 2dlyA10 ARG 11 HG2 0.01 -0.08 0.00 -0.04 1.67 1.56 2dlyA10 ARG 11 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 2dlyA10 ARG 11 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 2dlyA10 ARG 11 HD3 0.01 0.05 -0.11 -0.04 3.22 3.13 2dlyA10 SER 12 H -0.02 0.14 0.19 -0.55 8.46 8.22 2dlyA10 SER 12 HA -0.03 0.15 0.39 -0.75 4.49 4.24 2dlyA10 SER 12 HB2 -0.04 0.08 0.10 -0.04 3.95 4.05 2dlyA10 SER 12 HB3 -0.02 0.06 0.16 -0.04 3.93 4.09 2dlyA10 LEU 13 H -0.09 -0.05 -0.65 -0.55 8.37 7.04 2dlyA10 LEU 13 HA -0.24 0.02 0.28 -0.75 4.35 3.66 2dlyA10 LEU 13 HB2 -0.21 -0.10 -0.06 -0.04 1.64 1.23 2dlyA10 LEU 13 HB3 -0.42 0.14 -0.18 -0.04 1.64 1.14 2dlyA10 LEU 13 HG -0.32 -0.07 0.00 -0.04 1.64 1.21 2dlyA10 LEU 13 HD13 -0.47 -0.01 -0.05 -0.04 0.93 0.36 2dlyA10 LEU 13 HD23 -1.33 0.02 -0.04 -0.04 0.89 -0.50 2dlyA10 GLN 14 H -0.04 0.56 -0.51 -0.55 8.47 7.94 2dlyA10 GLN 14 HA 0.23 0.03 0.33 -0.75 4.36 4.20 2dlyA10 GLN 14 HB2 -0.00 0.01 0.03 -0.04 2.15 2.15 2dlyA10 GLN 14 HB3 0.05 -0.00 0.10 -0.04 2.02 2.13 2dlyA10 GLN 14 HG2 -0.02 0.10 0.03 -0.04 2.40 2.46 2dlyA10 GLN 14 HG3 -0.04 0.06 -0.16 -0.04 2.39 2.21 2dlyA10 GLN 14 HE21 -0.05 0.06 -0.13 -0.04 6.97 6.81 2dlyA10 GLN 14 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.54 2dlyA10 ALA 15 H -0.09 0.53 -0.20 -0.55 8.40 8.09 2dlyA10 ALA 15 HA -0.11 0.04 0.36 -0.75 4.34 3.88 2dlyA10 ALA 15 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 2dlyA10 GLU 16 H -0.27 0.25 -0.42 -0.55 8.60 7.61 2dlyA10 GLU 16 HA -0.40 -0.00 0.38 -0.75 4.29 3.51 2dlyA10 GLU 16 HB2 -0.84 0.20 0.14 -0.04 2.09 1.54 2dlyA10 GLU 16 HB3 -2.08 -0.16 0.00 -0.04 1.99 -0.28 2dlyA10 GLU 16 HG2 -0.40 0.01 0.11 -0.04 2.34 2.02 2dlyA10 GLU 16 HG3 -0.75 -0.14 0.01 -0.04 2.34 1.42 2dlyA10 PRO 17 HA -0.26 0.19 0.46 -0.51 4.44 4.32 2dlyA10 PRO 17 HB2 -0.02 0.15 -0.01 -0.04 2.28 2.35 2dlyA10 PRO 17 HB3 -0.08 0.05 0.13 -0.04 2.02 2.07 2dlyA10 PRO 17 HG2 0.14 -0.11 0.17 -0.04 2.03 2.19 2dlyA10 PRO 17 HG3 0.04 0.07 0.12 -0.04 2.03 2.22 2dlyA10 PRO 17 HD2 -0.41 -0.03 0.24 -0.04 3.68 3.45 2dlyA10 PRO 17 HD3 -0.15 0.22 0.23 -0.04 3.65 3.91 2dlyA10 TRP 18 H -0.46 0.09 0.02 -0.55 7.97 7.07 2dlyA10 TRP 18 HA 0.04 0.17 0.48 -0.75 4.62 4.56 2dlyA10 TRP 18 HB2 -0.07 -0.19 0.07 -0.04 3.23 3.01 2dlyA10 TRP 18 HB3 -0.74 0.06 0.10 -0.04 3.23 2.61 2dlyA10 TRP 18 HD1 0.03 0.07 0.07 -0.04 7.22 7.34 2dlyA10 TRP 18 HE1 0.10 0.02 0.01 -0.04 10.20 10.28 2dlyA10 TRP 18 HE3 0.15 -0.10 -0.28 -0.04 7.59 7.32 2dlyA10 TRP 18 HZ2 -0.03 -0.06 -0.10 -0.04 7.44 7.21 2dlyA10 TRP 18 HZ3 -0.19 -0.05 -0.11 -0.04 7.13 6.74 2dlyA10 TRP 18 HH2 -0.22 -0.24 -0.30 -0.04 7.19 6.39 2dlyA10 PHE 19 H -0.43 0.11 -1.08 -0.55 8.34 6.38 2dlyA10 PHE 19 HA 0.09 0.19 0.79 -0.75 4.62 4.93 2dlyA10 PHE 19 HB2 -0.95 -0.17 -0.03 -0.04 3.15 1.96 2dlyA10 PHE 19 HB3 -0.46 0.34 0.10 -0.04 3.06 3.01 2dlyA10 PHE 19 HD2 -0.05 0.11 -0.11 -0.04 7.28 7.19 2dlyA10 PHE 19 HE2 0.16 -0.00 -0.16 -0.04 7.38 7.34 2dlyA10 PHE 19 HZ 0.21 0.01 -0.09 -0.04 7.32 7.40 2dlyA10 PHE 20 H 0.07 0.48 0.18 -0.55 8.34 8.53 2dlyA10 PHE 20 HA -0.23 0.27 0.81 -0.75 4.62 4.72 2dlyA10 PHE 20 HB2 -0.10 -0.01 -0.06 -0.04 3.15 2.94 2dlyA10 PHE 20 HB3 -0.12 -0.09 0.06 -0.04 3.06 2.87 2dlyA10 PHE 20 HD2 -0.06 -0.05 -0.34 -0.04 7.28 6.79 2dlyA10 PHE 20 HE2 -0.08 -0.04 -0.05 -0.04 7.38 7.17 2dlyA10 PHE 20 HZ -0.09 0.16 -0.39 -0.04 7.32 6.97 2dlyA10 GLY 21 H -1.23 0.11 -0.28 -0.55 8.43 6.48 2dlyA10 GLY 21 HA2 -0.71 0.01 0.27 -0.51 4.01 3.06 2dlyA10 GLY 21 HA3 -0.30 0.05 0.33 -0.51 4.01 3.59 2dlyA10 ALA 22 H -0.10 0.15 0.18 -0.55 8.40 8.08 2dlyA10 ALA 22 HA -0.06 0.04 0.87 -0.75 4.34 4.43 2dlyA10 ALA 22 HB3 -0.05 0.00 0.08 -0.04 1.41 1.41 2dlyA10 ILE 23 H -0.02 0.22 0.22 -0.55 8.25 8.12 2dlyA10 ILE 23 HA -0.01 0.16 0.82 -0.75 4.18 4.39 2dlyA10 ILE 23 HB -0.00 -0.13 0.08 -0.04 1.89 1.80 2dlyA10 ILE 23 HG12 -0.00 0.04 -0.13 -0.04 1.49 1.36 2dlyA10 ILE 23 HG13 -0.02 -0.08 -0.49 -0.04 1.21 0.58 2dlyA10 ILE 23 HG23 0.03 -0.02 -0.37 -0.04 0.93 0.53 2dlyA10 ILE 23 HD13 -0.09 -0.00 -0.21 -0.04 0.88 0.53 2dlyA10 LYS 24 H -0.01 0.15 0.17 -0.55 8.42 8.18 2dlyA10 LYS 24 HA -0.01 0.22 0.80 -0.75 4.32 4.57 2dlyA10 LYS 24 HB2 -0.01 -0.15 0.08 -0.04 1.87 1.75 2dlyA10 LYS 24 HB3 -0.01 0.05 0.14 -0.04 1.79 1.94 2dlyA10 LYS 24 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.39 2dlyA10 LYS 24 HG3 -0.01 0.03 0.10 -0.04 1.46 1.54 2dlyA10 LYS 24 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 2dlyA10 LYS 24 HD3 -0.01 0.08 -0.00 -0.04 1.68 1.71 2dlyA10 LYS 24 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2dlyA10 LYS 24 HE3 -0.01 -0.10 0.02 -0.04 2.99 2.86 2dlyA10 ARG 25 H -0.00 0.23 0.16 -0.55 8.46 8.29 2dlyA10 ARG 25 HA 0.09 0.10 0.31 -0.75 4.34 4.08 2dlyA10 ARG 25 HB2 0.09 0.08 0.07 -0.04 1.90 2.10 2dlyA10 ARG 25 HB3 -0.04 0.03 0.14 -0.04 1.80 1.89 2dlyA10 ARG 25 HG2 -0.01 -0.20 -0.00 -0.04 1.67 1.42 2dlyA10 ARG 25 HG3 0.00 0.07 -0.21 -0.04 1.67 1.49 2dlyA10 ARG 25 HD2 -0.16 0.05 0.01 -0.04 3.22 3.08 2dlyA10 ARG 25 HD3 -0.07 -0.03 0.04 -0.04 3.22 3.12 2dlyA10 ALA 26 H 0.00 0.01 -0.49 -0.55 8.40 7.37 2dlyA10 ALA 26 HA 0.01 0.13 0.40 -0.75 4.34 4.13 2dlyA10 ALA 26 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 2dlyA10 ASP 27 H -0.01 0.12 -0.11 -0.55 8.40 7.86 2dlyA10 ASP 27 HA -0.01 0.11 0.44 -0.75 4.63 4.41 2dlyA10 ASP 27 HB2 -0.01 -0.12 0.17 -0.04 2.71 2.70 2dlyA10 ASP 27 HB3 -0.02 0.05 0.05 -0.04 2.70 2.73 2dlyA10 ALA 28 H -0.04 0.44 -0.18 -0.55 8.40 8.08 2dlyA10 ALA 28 HA -0.26 0.13 0.37 -0.75 4.34 3.83 2dlyA10 ALA 28 HB3 -0.09 0.03 -0.10 -0.04 1.41 1.22 2dlyA10 GLU 29 H -0.01 0.62 -0.12 -0.55 8.60 8.54 2dlyA10 GLU 29 HA -0.04 -0.01 0.32 -0.75 4.29 3.81 2dlyA10 GLU 29 HB2 0.03 0.13 0.19 -0.04 2.09 2.40 2dlyA10 GLU 29 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.93 2dlyA10 GLU 29 HG2 0.01 -0.07 0.02 -0.04 2.34 2.26 2dlyA10 GLU 29 HG3 0.16 0.07 0.07 -0.04 2.34 2.60 2dlyA10 LYS 30 H -0.02 0.33 -0.53 -0.55 8.42 7.65 2dlyA10 LYS 30 HA 0.03 0.04 0.38 -0.75 4.32 4.02 2dlyA10 LYS 30 HB2 -0.01 0.13 0.15 -0.04 1.87 2.11 2dlyA10 LYS 30 HB3 0.03 -0.04 -0.05 -0.04 1.79 1.68 2dlyA10 LYS 30 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 2dlyA10 LYS 30 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 2dlyA10 LYS 30 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 2dlyA10 LYS 30 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2dlyA10 LYS 30 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 2dlyA10 LYS 30 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 2dlyA10 GLN 31 H -0.08 0.36 -0.23 -0.55 8.47 7.97 2dlyA10 GLN 31 HA -0.08 0.00 0.43 -0.75 4.36 3.96 2dlyA10 GLN 31 HB2 -0.33 0.06 0.08 -0.04 2.15 1.92 2dlyA10 GLN 31 HB3 -0.18 0.11 0.07 -0.04 2.02 1.98 2dlyA10 GLN 31 HG2 -0.09 0.09 0.12 -0.04 2.40 2.47 2dlyA10 GLN 31 HG3 -0.27 -0.04 0.01 -0.04 2.39 2.06 2dlyA10 GLN 31 HE21 0.12 0.02 0.01 -0.04 6.97 7.07 2dlyA10 GLN 31 HE22 0.09 -0.09 0.09 -0.04 7.69 7.74 2dlyA10 LEU 32 H -0.07 0.43 -0.31 -0.55 8.37 7.88 2dlyA10 LEU 32 HA -0.01 0.05 0.43 -0.75 4.35 4.06 2dlyA10 LEU 32 HB2 -0.05 -0.00 0.01 -0.04 1.64 1.56 2dlyA10 LEU 32 HB3 -0.02 -0.07 -0.22 -0.04 1.64 1.29 2dlyA10 LEU 32 HG -0.14 0.12 -0.16 -0.04 1.64 1.43 2dlyA10 LEU 32 HD13 -0.09 -0.03 -0.44 -0.04 0.93 0.33 2dlyA10 LEU 32 HD23 -0.04 0.02 -0.29 -0.04 0.89 0.54 2dlyA10 LEU 33 H 0.01 0.66 -0.03 -0.55 8.37 8.47 2dlyA10 LEU 33 HA 0.02 -0.04 0.28 -0.75 4.35 3.85 2dlyA10 LEU 33 HB2 0.03 0.03 0.04 -0.04 1.64 1.71 2dlyA10 LEU 33 HB3 0.02 -0.06 0.08 -0.04 1.64 1.63 2dlyA10 LEU 33 HG 0.00 0.00 0.11 -0.04 1.64 1.72 2dlyA10 LEU 33 HD13 0.01 -0.07 -0.11 -0.04 0.93 0.73 2dlyA10 LEU 33 HD23 0.01 -0.08 0.07 -0.04 0.89 0.84 2dlyA10 TYR 34 H 0.15 -0.01 -1.28 -0.55 8.29 6.60 2dlyA10 TYR 34 HA -0.00 -0.06 0.25 -0.75 4.56 4.00 2dlyA10 TYR 34 HB2 -0.01 0.21 0.02 -0.04 3.06 3.25 2dlyA10 TYR 34 HB3 0.00 -0.09 -0.10 -0.04 2.98 2.75 2dlyA10 TYR 34 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 2dlyA10 TYR 34 HE2 0.01 0.01 0.00 -0.04 6.85 6.84 2dlyA10 SER 35 H -0.85 0.01 0.15 -0.55 8.46 7.23 2dlyA10 SER 35 HA -0.11 0.21 0.54 -0.75 4.49 4.37 2dlyA10 SER 35 HB2 -0.24 0.02 0.13 -0.04 3.95 3.82 2dlyA10 SER 35 HB3 -0.41 -0.13 0.19 -0.04 3.93 3.54 2dlyA10 GLU 36 H -0.21 0.01 0.05 -0.55 8.60 7.90 2dlyA10 GLU 36 HA 0.04 0.02 0.30 -0.75 4.29 3.90 2dlyA10 GLU 36 HB2 0.38 -0.02 0.00 -0.04 2.09 2.41 2dlyA10 GLU 36 HB3 0.14 0.02 0.01 -0.04 1.99 2.12 2dlyA10 GLU 36 HG2 0.08 0.02 0.05 -0.04 2.34 2.45 2dlyA10 GLU 36 HG3 0.16 -0.07 0.09 -0.04 2.34 2.48 2dlyA10 ASN 37 H 0.20 -0.08 -0.85 -0.55 8.53 7.25 2dlyA10 ASN 37 HA 0.08 0.01 0.55 -0.75 4.76 4.66 2dlyA10 ASN 37 HB2 0.13 0.24 -0.05 -0.04 2.88 3.16 2dlyA10 ASN 37 HB3 0.07 -0.06 0.05 -0.04 2.79 2.80 2dlyA10 ASN 37 HD21 0.06 -0.07 -0.05 -0.04 7.03 6.92 2dlyA10 ASN 37 HD22 0.08 0.07 -0.08 -0.04 7.74 7.77 2dlyA10 GLN 38 H 0.06 0.12 0.16 -0.55 8.47 8.25 2dlyA10 GLN 38 HA 0.03 0.20 0.64 -0.75 4.36 4.48 2dlyA10 GLN 38 HB2 0.02 -0.10 0.14 -0.04 2.15 2.17 2dlyA10 GLN 38 HB3 0.03 0.16 -0.26 -0.04 2.02 1.91 2dlyA10 GLN 38 HG2 0.04 -0.01 -0.08 -0.04 2.40 2.31 2dlyA10 GLN 38 HG3 0.03 0.10 -0.25 -0.04 2.39 2.24 2dlyA10 GLN 38 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 2dlyA10 GLN 38 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 2dlyA10 THR 39 H 0.03 0.14 0.12 -0.55 8.28 8.01 2dlyA10 THR 39 HA 0.03 -0.08 0.23 -0.75 4.39 3.82 2dlyA10 THR 39 HB 0.02 0.06 0.16 -0.04 4.32 4.52 2dlyA10 THR 39 HG23 0.02 0.05 -0.00 -0.04 1.22 1.25 2dlyA10 GLY 40 H 0.05 0.66 0.29 -0.55 8.43 8.89 2dlyA10 GLY 40 HA2 0.06 0.02 0.37 -0.51 4.01 3.95 2dlyA10 GLY 40 HA3 0.07 0.17 1.01 -0.51 4.01 4.75 2dlyA10 ALA 41 H 0.08 0.63 0.05 -0.55 8.40 8.62 2dlyA10 ALA 41 HA 0.12 0.32 0.42 -0.75 4.34 4.44 2dlyA10 ALA 41 HB3 0.04 -0.04 0.09 -0.04 1.41 1.46 2dlyA10 PHE 42 H 0.11 0.34 0.40 -0.55 8.34 8.64 2dlyA10 PHE 42 HA 0.03 0.36 1.21 -0.75 4.62 5.47 2dlyA10 PHE 42 HB2 0.02 -0.09 0.02 -0.04 3.15 3.05 2dlyA10 PHE 42 HB3 0.00 0.10 -0.01 -0.04 3.06 3.12 2dlyA10 PHE 42 HD2 -0.01 0.10 -0.17 -0.04 7.28 7.15 2dlyA10 PHE 42 HE2 -0.44 -0.04 -0.37 -0.04 7.38 6.50 2dlyA10 PHE 42 HZ -0.12 0.01 -0.12 -0.04 7.32 7.05 2dlyA10 LEU 43 H 0.19 0.37 0.23 -0.55 8.37 8.61 2dlyA10 LEU 43 HA 0.20 0.01 0.67 -0.75 4.35 4.48 2dlyA10 LEU 43 HB2 -0.04 0.16 0.10 -0.04 1.64 1.81 2dlyA10 LEU 43 HB3 -0.15 0.04 -0.31 -0.04 1.64 1.18 2dlyA10 LEU 43 HG -0.08 -0.07 0.09 -0.04 1.64 1.53 2dlyA10 LEU 43 HD13 -0.19 0.01 -0.38 -0.04 0.93 0.33 2dlyA10 LEU 43 HD23 -0.47 -0.01 -0.14 -0.04 0.89 0.24 2dlyA10 ILE 44 H 0.53 0.40 0.24 -0.55 8.25 8.87 2dlyA10 ILE 44 HA 0.20 0.29 1.04 -0.75 4.18 4.94 2dlyA10 ILE 44 HB 0.59 -0.03 0.04 -0.04 1.89 2.45 2dlyA10 ILE 44 HG12 -0.32 -0.03 -0.11 -0.04 1.49 0.99 2dlyA10 ILE 44 HG13 0.06 -0.01 -0.12 -0.04 1.21 1.10 2dlyA10 ILE 44 HG23 0.20 -0.01 -0.14 -0.04 0.93 0.94 2dlyA10 ILE 44 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 2dlyA10 ARG 45 H 0.20 0.50 0.38 -0.55 8.46 8.99 2dlyA10 ARG 45 HA 0.08 0.24 0.90 -0.75 4.34 4.81 2dlyA10 ARG 45 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 2dlyA10 ARG 45 HB3 0.04 0.01 -0.19 -0.04 1.80 1.62 2dlyA10 ARG 45 HG2 0.09 -0.05 0.04 -0.04 1.67 1.70 2dlyA10 ARG 45 HG3 0.03 0.08 -0.23 -0.04 1.67 1.50 2dlyA10 ARG 45 HD2 0.02 0.08 -0.28 -0.04 3.22 2.99 2dlyA10 ARG 45 HD3 0.01 0.03 -0.18 -0.04 3.22 3.04 2dlyA10 GLU 46 H -0.02 0.68 0.22 -0.55 8.60 8.93 2dlyA10 GLU 46 HA -0.40 0.25 0.75 -0.75 4.29 4.13 2dlyA10 GLU 46 HB2 -0.08 -0.07 -0.15 -0.04 2.09 1.74 2dlyA10 GLU 46 HB3 -0.17 0.04 -0.15 -0.04 1.99 1.68 2dlyA10 GLU 46 HG2 -0.55 0.10 -0.03 -0.04 2.34 1.82 2dlyA10 GLU 46 HG3 0.11 -0.03 -0.15 -0.04 2.34 2.23 2dlyA10 SER 47 H -0.23 0.46 -0.14 -0.55 8.46 8.01 2dlyA10 SER 47 HA -0.03 -0.03 0.31 -0.75 4.49 3.99 2dlyA10 SER 47 HB2 -0.03 -0.01 -0.17 -0.04 3.95 3.70 2dlyA10 SER 47 HB3 -0.07 0.22 -0.03 -0.04 3.93 4.01 2dlyA10 GLU 48 H -0.03 0.11 0.15 -0.55 8.60 8.28 2dlyA10 GLU 48 HA -0.04 0.12 0.29 -0.75 4.29 3.91 2dlyA10 GLU 48 HB2 -0.02 0.05 -0.03 -0.04 2.09 2.04 2dlyA10 GLU 48 HB3 -0.02 0.05 0.03 -0.04 1.99 2.00 2dlyA10 GLU 48 HG2 -0.02 -0.19 0.14 -0.04 2.34 2.23 2dlyA10 GLU 48 HG3 -0.02 0.07 -0.06 -0.04 2.34 2.29 2dlyA10 SER 49 H -0.02 -0.02 -0.12 -0.55 8.46 7.76 2dlyA10 SER 49 HA -0.01 0.06 0.32 -0.75 4.49 4.10 2dlyA10 SER 49 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.95 2dlyA10 SER 49 HB3 -0.01 -0.10 0.07 -0.04 3.93 3.84 2dlyA10 GLN 50 H -0.02 0.00 -0.23 -0.55 8.47 7.69 2dlyA10 GLN 50 HA -0.01 0.19 0.93 -0.75 4.36 4.71 2dlyA10 GLN 50 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.07 2dlyA10 GLN 50 HB3 -0.00 -0.09 0.13 -0.04 2.02 2.02 2dlyA10 GLN 50 HG2 0.01 0.07 -0.10 -0.04 2.40 2.34 2dlyA10 GLN 50 HG3 0.00 0.04 0.02 -0.04 2.39 2.42 2dlyA10 GLN 50 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 2dlyA10 GLN 50 HE22 0.02 -0.01 0.00 -0.04 7.69 7.67 2dlyA10 LYS 51 H -0.02 0.17 0.07 -0.55 8.42 8.09 2dlyA10 LYS 51 HA -0.07 0.14 0.33 -0.75 4.32 3.97 2dlyA10 LYS 51 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 2dlyA10 LYS 51 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 2dlyA10 LYS 51 HG2 -0.00 0.00 0.01 -0.04 1.46 1.42 2dlyA10 LYS 51 HG3 -0.03 -0.08 0.05 -0.04 1.46 1.37 2dlyA10 LYS 51 HD2 -0.05 0.07 0.00 -0.04 1.69 1.68 2dlyA10 LYS 51 HD3 -0.02 0.02 0.02 -0.04 1.68 1.67 2dlyA10 LYS 51 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 2dlyA10 LYS 51 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2dlyA10 GLY 52 H -0.12 0.13 0.13 -0.55 8.43 8.02 2dlyA10 GLY 52 HA2 0.02 -0.04 0.41 -0.51 4.01 3.88 2dlyA10 GLY 52 HA3 0.02 0.18 0.78 -0.51 4.01 4.48 2dlyA10 ASP 53 H -0.06 0.42 -0.41 -0.55 8.40 7.81 2dlyA10 ASP 53 HA 0.16 0.11 0.46 -0.75 4.63 4.60 2dlyA10 ASP 53 HB2 -0.02 0.22 0.13 -0.04 2.71 3.00 2dlyA10 ASP 53 HB3 0.03 -0.07 0.12 -0.04 2.70 2.73 2dlyA10 PHE 54 H 0.21 0.36 0.31 -0.55 8.34 8.66 2dlyA10 PHE 54 HA 0.08 0.19 0.94 -0.75 4.62 5.08 2dlyA10 PHE 54 HB2 0.03 -0.02 0.02 -0.04 3.15 3.14 2dlyA10 PHE 54 HB3 -0.00 -0.03 -0.01 -0.04 3.06 2.98 2dlyA10 PHE 54 HD2 0.28 -0.01 -0.25 -0.04 7.28 7.26 2dlyA10 PHE 54 HE2 0.44 -0.02 -0.07 -0.04 7.38 7.70 2dlyA10 PHE 54 HZ 0.18 -0.06 -0.05 -0.04 7.32 7.35 2dlyA10 SER 55 H 0.19 0.71 0.31 -0.55 8.46 9.12 2dlyA10 SER 55 HA 0.13 0.21 1.09 -0.75 4.49 5.17 2dlyA10 SER 55 HB2 0.09 -0.01 0.02 -0.04 3.95 4.01 2dlyA10 SER 55 HB3 0.12 0.02 -0.11 -0.04 3.93 3.92 2dlyA10 LEU 56 H 0.16 0.67 0.28 -0.55 8.37 8.94 2dlyA10 LEU 56 HA 0.13 0.13 0.82 -0.75 4.35 4.68 2dlyA10 LEU 56 HB2 0.07 -0.04 -0.02 -0.04 1.64 1.61 2dlyA10 LEU 56 HB3 0.22 0.06 0.19 -0.04 1.64 2.07 2dlyA10 LEU 56 HG 0.23 0.03 -0.40 -0.04 1.64 1.47 2dlyA10 LEU 56 HD13 0.19 -0.00 -0.15 -0.04 0.93 0.93 2dlyA10 LEU 56 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 2dlyA10 SER 57 H 0.11 0.71 0.30 -0.55 8.46 9.04 2dlyA10 SER 57 HA -0.06 0.21 0.83 -0.75 4.49 4.72 2dlyA10 SER 57 HB2 -0.05 0.10 0.09 -0.04 3.95 4.05 2dlyA10 SER 57 HB3 -0.16 -0.03 -0.16 -0.04 3.93 3.53 2dlyA10 VAL 58 H 0.02 0.38 0.17 -0.55 8.24 8.26 2dlyA10 VAL 58 HA 0.11 0.43 1.07 -0.75 4.13 4.99 2dlyA10 VAL 58 HB 0.24 -0.03 0.01 -0.04 2.12 2.30 2dlyA10 VAL 58 HG13 0.08 -0.00 -0.35 -0.04 0.97 0.65 2dlyA10 VAL 58 HG23 0.13 0.01 -0.21 -0.04 0.95 0.84 2dlyA10 LEU 59 H 0.07 0.75 0.07 -0.55 8.37 8.71 2dlyA10 LEU 59 HA 0.00 0.20 0.56 -0.75 4.35 4.36 2dlyA10 LEU 59 HB2 0.01 0.06 -0.17 -0.04 1.64 1.51 2dlyA10 LEU 59 HB3 0.04 0.00 -0.02 -0.04 1.64 1.62 2dlyA10 LEU 59 HG 0.02 -0.34 -0.41 -0.04 1.64 0.88 2dlyA10 LEU 59 HD13 0.01 -0.03 -0.41 -0.04 0.93 0.45 2dlyA10 LEU 59 HD23 0.03 0.15 -0.37 -0.04 0.89 0.66 2dlyA10 ASP 60 H 0.01 0.61 0.13 -0.55 8.40 8.60 2dlyA10 ASP 60 HA 0.03 0.11 0.86 -0.75 4.63 4.88 2dlyA10 ASP 60 HB2 0.04 0.03 -0.12 -0.04 2.71 2.62 2dlyA10 ASP 60 HB3 0.02 0.09 0.09 -0.04 2.70 2.86 2dlyA10 GLU 61 H 0.02 0.13 0.01 -0.55 8.60 8.21 2dlyA10 GLU 61 HA 0.01 0.05 0.34 -0.75 4.29 3.94 2dlyA10 GLU 61 HB2 0.01 0.20 0.37 -0.04 2.09 2.62 2dlyA10 GLU 61 HB3 0.01 0.01 0.22 -0.04 1.99 2.19 2dlyA10 GLU 61 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 2dlyA10 GLU 61 HG3 0.01 -0.07 -0.70 -0.04 2.34 1.54 2dlyA10 GLY 62 H 0.01 -0.03 -0.25 -0.55 8.43 7.61 2dlyA10 GLY 62 HA2 0.01 0.12 0.23 -0.51 4.01 3.85 2dlyA10 GLY 62 HA3 0.00 0.26 0.81 -0.51 4.01 4.58 2dlyA10 VAL 63 H 0.01 0.16 -0.50 -0.55 8.24 7.36 2dlyA10 VAL 63 HA -0.00 0.17 0.78 -0.75 4.13 4.33 2dlyA10 VAL 63 HB 0.00 0.07 -0.04 -0.04 2.12 2.11 2dlyA10 VAL 63 HG13 0.00 0.00 -0.03 -0.04 0.97 0.91 2dlyA10 VAL 63 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 2dlyA10 VAL 64 H -0.02 0.19 0.10 -0.55 8.24 7.96 2dlyA10 VAL 64 HA -0.09 0.37 0.72 -0.75 4.13 4.39 2dlyA10 VAL 64 HB -0.11 -0.03 0.12 -0.04 2.12 2.06 2dlyA10 VAL 64 HG13 -0.50 -0.02 -0.30 -0.04 0.97 0.11 2dlyA10 VAL 64 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.66 2dlyA10 LYS 65 H -0.09 0.82 0.29 -0.55 8.42 8.89 2dlyA10 LYS 65 HA -0.19 0.07 0.67 -0.75 4.32 4.11 2dlyA10 LYS 65 HB2 0.04 0.07 0.14 -0.04 1.87 2.07 2dlyA10 LYS 65 HB3 -0.76 -0.01 -0.02 -0.04 1.79 0.96 2dlyA10 LYS 65 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2dlyA10 LYS 65 HG3 -0.12 0.01 -0.04 -0.04 1.46 1.27 2dlyA10 LYS 65 HD2 -0.01 0.06 -0.18 -0.04 1.69 1.51 2dlyA10 LYS 65 HD3 0.05 -0.02 -0.08 -0.04 1.68 1.59 2dlyA10 LYS 65 HE2 -0.01 -0.03 -0.15 -0.04 2.99 2.76 2dlyA10 LYS 65 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 2dlyA10 HIS 66 H -0.06 0.20 0.18 -0.55 8.41 8.19 2dlyA10 HIS 66 HA -0.07 0.17 0.61 -0.75 4.63 4.60 2dlyA10 HIS 66 HB2 -0.09 -0.01 0.16 -0.04 3.26 3.27 2dlyA10 HIS 66 HB3 -0.04 -0.03 -0.04 -0.04 3.20 3.04 2dlyA10 HIS 66 HD2 -0.02 -0.03 -0.09 -0.04 6.97 6.78 2dlyA10 HIS 66 HE1 -0.04 0.01 0.04 -0.04 7.75 7.72 2dlyA10 TYR 67 H 0.14 0.76 0.36 -0.55 8.29 9.00 2dlyA10 TYR 67 HA 0.05 0.13 0.94 -0.75 4.56 4.93 2dlyA10 TYR 67 HB2 0.05 -0.03 0.19 -0.04 3.06 3.23 2dlyA10 TYR 67 HB3 0.04 0.04 0.04 -0.04 2.98 3.06 2dlyA10 TYR 67 HD2 0.00 0.11 0.04 -0.04 7.15 7.27 2dlyA10 TYR 67 HE2 -0.03 -0.02 0.00 -0.04 6.85 6.77 2dlyA10 ARG 68 H 0.12 0.18 0.19 -0.55 8.46 8.40 2dlyA10 ARG 68 HA 0.09 0.03 0.59 -0.75 4.34 4.30 2dlyA10 ARG 68 HB2 0.05 0.01 0.16 -0.04 1.90 2.08 2dlyA10 ARG 68 HB3 0.04 0.02 0.13 -0.04 1.80 1.95 2dlyA10 ARG 68 HG2 0.05 0.04 -0.01 -0.04 1.67 1.70 2dlyA10 ARG 68 HG3 0.04 -0.02 0.02 -0.04 1.67 1.66 2dlyA10 ARG 68 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2dlyA10 ARG 68 HD3 0.03 0.00 -0.04 -0.04 3.22 3.16 2dlyA10 ILE 69 H 0.10 0.41 0.39 -0.55 8.25 8.60 2dlyA10 ILE 69 HA 0.05 0.16 0.86 -0.75 4.18 4.50 2dlyA10 ILE 69 HB 0.18 0.08 0.23 -0.04 1.89 2.34 2dlyA10 ILE 69 HG12 0.12 -0.01 -0.16 -0.04 1.49 1.41 2dlyA10 ILE 69 HG13 0.12 0.07 -0.03 -0.04 1.21 1.33 2dlyA10 ILE 69 HG23 0.11 -0.01 -0.16 -0.04 0.93 0.83 2dlyA10 ILE 69 HD13 -0.18 -0.05 -0.30 -0.04 0.88 0.31 2dlyA10 ARG 70 H -0.31 0.35 0.20 -0.55 8.46 8.14 2dlyA10 ARG 70 HA 0.02 0.06 0.62 -0.75 4.34 4.29 2dlyA10 ARG 70 HB2 -1.06 0.07 0.06 -0.04 1.90 0.93 2dlyA10 ARG 70 HB3 0.08 0.03 0.07 -0.04 1.80 1.94 2dlyA10 ARG 70 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.62 2dlyA10 ARG 70 HG3 -0.12 -0.00 -0.07 -0.04 1.67 1.44 2dlyA10 ARG 70 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.13 2dlyA10 ARG 70 HD3 0.17 -0.00 -0.01 -0.04 3.22 3.34 2dlyA10 ARG 71 H 0.13 0.16 0.23 -0.55 8.46 8.42 2dlyA10 ARG 71 HA 0.16 0.16 1.11 -0.75 4.34 5.01 2dlyA10 ARG 71 HB2 0.04 -0.05 0.08 -0.04 1.90 1.92 2dlyA10 ARG 71 HB3 -0.16 0.18 0.15 -0.04 1.80 1.93 2dlyA10 ARG 71 HG2 -0.21 -0.02 -0.09 -0.04 1.67 1.31 2dlyA10 ARG 71 HG3 0.23 -0.08 -0.28 -0.04 1.67 1.50 2dlyA10 ARG 71 HD2 0.40 0.05 -0.11 -0.04 3.22 3.52 2dlyA10 ARG 71 HD3 0.11 -0.04 -0.08 -0.04 3.22 3.16 2dlyA10 LEU 72 H 0.06 0.37 0.09 -0.55 8.37 8.34 2dlyA10 LEU 72 HA 0.05 0.22 0.74 -0.75 4.35 4.61 2dlyA10 LEU 72 HB2 -0.02 -0.14 0.01 -0.04 1.64 1.45 2dlyA10 LEU 72 HB3 -0.05 -0.15 0.17 -0.04 1.64 1.56 2dlyA10 LEU 72 HG -0.22 0.05 -0.05 -0.04 1.64 1.37 2dlyA10 LEU 72 HD13 -0.26 0.01 -0.34 -0.04 0.93 0.29 2dlyA10 LEU 72 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.73 2dlyA10 ASP 73 H -0.02 0.10 0.15 -0.55 8.40 8.08 2dlyA10 ASP 73 HA -0.01 0.29 0.83 -0.75 4.63 4.98 2dlyA10 ASP 73 HB2 0.00 0.04 0.00 -0.04 2.71 2.71 2dlyA10 ASP 73 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 2dlyA10 GLU 74 H -0.03 -0.20 0.04 -0.55 8.60 7.87 2dlyA10 GLU 74 HA -0.02 0.28 0.92 -0.75 4.29 4.72 2dlyA10 GLU 74 HB2 -0.03 0.05 0.04 -0.04 2.09 2.11 2dlyA10 GLU 74 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.93 2dlyA10 GLU 74 HG2 -0.05 -0.06 0.02 -0.04 2.34 2.21 2dlyA10 GLU 74 HG3 -0.05 -0.06 -0.02 -0.04 2.34 2.17 2dlyA10 GLY 75 H -0.03 -0.24 -0.10 -0.55 8.43 7.52 2dlyA10 GLY 75 HA2 -0.01 0.25 0.85 -0.51 4.01 4.59 2dlyA10 GLY 75 HA3 -0.02 -0.05 0.32 -0.51 4.01 3.75 2dlyA10 GLY 76 H 0.02 0.12 0.04 -0.55 8.43 8.07 2dlyA10 GLY 76 HA2 -0.23 0.18 0.72 -0.51 4.01 4.18 2dlyA10 GLY 76 HA3 -0.02 0.16 0.46 -0.51 4.01 4.10 2dlyA10 PHE 77 H 0.33 0.22 -0.04 -0.55 8.34 8.30 2dlyA10 PHE 77 HA 0.22 0.34 1.03 -0.75 4.62 5.46 2dlyA10 PHE 77 HB2 0.20 -0.14 -0.20 -0.04 3.15 2.97 2dlyA10 PHE 77 HB3 0.11 0.08 -0.09 -0.04 3.06 3.12 2dlyA10 PHE 77 HD2 0.09 0.03 -0.24 -0.04 7.28 7.13 2dlyA10 PHE 77 HE2 0.20 0.09 -0.01 -0.04 7.38 7.62 2dlyA10 PHE 77 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 2dlyA10 PHE 78 H 0.29 0.77 0.20 -0.55 8.34 9.04 2dlyA10 PHE 78 HA 0.31 -0.04 0.62 -0.75 4.62 4.75 2dlyA10 PHE 78 HB2 -0.02 0.45 0.21 -0.04 3.15 3.74 2dlyA10 PHE 78 HB3 0.04 -0.10 -0.26 -0.04 3.06 2.71 2dlyA10 PHE 78 HD2 0.05 0.02 -0.50 -0.04 7.28 6.81 2dlyA10 PHE 78 HE2 0.05 -0.03 -0.32 -0.04 7.38 7.03 2dlyA10 PHE 78 HZ 0.05 0.01 -0.11 -0.04 7.32 7.22 2dlyA10 LEU 79 H 0.37 0.14 0.10 -0.55 8.37 8.43 2dlyA10 LEU 79 HA 0.06 0.20 0.75 -0.75 4.35 4.60 2dlyA10 LEU 79 HB2 0.42 -0.04 0.05 -0.04 1.64 2.03 2dlyA10 LEU 79 HB3 0.18 0.03 0.02 -0.04 1.64 1.83 2dlyA10 LEU 79 HG 0.07 0.02 0.06 -0.04 1.64 1.74 2dlyA10 LEU 79 HD13 0.28 0.04 -0.16 -0.04 0.93 1.05 2dlyA10 LEU 79 HD23 -0.36 0.00 -0.02 -0.04 0.89 0.47 2dlyA10 THR 80 H 0.28 0.12 0.01 -0.55 8.28 8.14 2dlyA10 THR 80 HA 0.21 0.19 0.76 -0.75 4.39 4.80 2dlyA10 THR 80 HB 0.10 0.14 -0.12 -0.04 4.32 4.40 2dlyA10 THR 80 HG23 0.09 -0.03 -0.06 -0.04 1.22 1.18 2dlyA10 ARG 81 H 0.22 0.22 0.13 -0.55 8.46 8.48 2dlyA10 ARG 81 HA -0.13 0.12 0.37 -0.75 4.34 3.95 2dlyA10 ARG 81 HB2 0.05 -0.00 0.08 -0.04 1.90 1.98 2dlyA10 ARG 81 HB3 -0.04 0.04 0.09 -0.04 1.80 1.85 2dlyA10 ARG 81 HG2 0.25 -0.02 0.06 -0.04 1.67 1.92 2dlyA10 ARG 81 HG3 0.07 0.03 0.03 -0.04 1.67 1.76 2dlyA10 ARG 81 HD2 -0.20 0.01 0.03 -0.04 3.22 3.02 2dlyA10 ARG 81 HD3 -0.27 0.00 -0.06 -0.04 3.22 2.85 2dlyA10 ARG 82 H 0.05 -0.05 -0.68 -0.55 8.46 7.23 2dlyA10 ARG 82 HA -0.04 0.15 0.57 -0.75 4.34 4.25 2dlyA10 ARG 82 HB2 -0.01 0.03 0.11 -0.04 1.90 1.98 2dlyA10 ARG 82 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 2dlyA10 ARG 82 HG2 0.04 -0.08 -0.06 -0.04 1.67 1.53 2dlyA10 ARG 82 HG3 -0.02 0.06 -0.40 -0.04 1.67 1.27 2dlyA10 ARG 82 HD2 0.03 0.06 -0.02 -0.04 3.22 3.25 2dlyA10 ARG 82 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2dlyA10 LYS 83 H -0.04 0.60 -0.29 -0.55 8.42 8.14 2dlyA10 LYS 83 HA -0.29 0.13 0.56 -0.75 4.32 3.97 2dlyA10 LYS 83 HB2 -0.17 -0.09 -0.12 -0.04 1.87 1.45 2dlyA10 LYS 83 HB3 -0.70 -0.06 -0.02 -0.04 1.79 0.97 2dlyA10 LYS 83 HG2 -0.20 0.29 -0.07 -0.04 1.46 1.44 2dlyA10 LYS 83 HG3 -0.36 -0.02 -0.05 -0.04 1.46 0.98 2dlyA10 LYS 83 HD2 -0.47 -0.03 0.18 -0.04 1.69 1.32 2dlyA10 LYS 83 HD3 -0.35 0.02 0.06 -0.04 1.68 1.37 2dlyA10 LYS 83 HE2 -2.16 0.01 -0.02 -0.04 2.99 0.78 2dlyA10 LYS 83 HE3 -1.44 -0.07 -0.02 -0.04 2.99 1.42 2dlyA10 VAL 84 H -0.64 0.25 0.14 -0.55 8.24 7.44 2dlyA10 VAL 84 HA -0.17 0.05 0.67 -0.75 4.13 3.92 2dlyA10 VAL 84 HB -0.20 -0.02 -0.06 -0.04 2.12 1.80 2dlyA10 VAL 84 HG13 -0.04 0.00 -0.07 -0.04 0.97 0.82 2dlyA10 VAL 84 HG23 -0.24 -0.00 -0.24 -0.04 0.95 0.43 2dlyA10 PHE 85 H 0.11 0.71 0.33 -0.55 8.34 8.94 2dlyA10 PHE 85 HA -0.00 0.24 0.90 -0.75 4.62 5.00 2dlyA10 PHE 85 HB2 0.20 0.02 -0.11 -0.04 3.15 3.22 2dlyA10 PHE 85 HB3 0.06 -0.19 -0.02 -0.04 3.06 2.87 2dlyA10 PHE 85 HD2 0.03 0.01 -0.15 -0.04 7.28 7.14 2dlyA10 PHE 85 HE2 -0.68 -0.02 -0.03 -0.04 7.38 6.61 2dlyA10 PHE 85 HZ -1.32 0.04 -0.02 -0.04 7.32 5.98 2dlyA10 SER 86 H 0.27 0.05 0.14 -0.55 8.46 8.38 2dlyA10 SER 86 HA 0.14 0.22 0.82 -0.75 4.49 4.92 2dlyA10 SER 86 HB2 0.12 -0.11 0.15 -0.04 3.95 4.08 2dlyA10 SER 86 HB3 0.10 0.08 0.00 -0.04 3.93 4.07 2dlyA10 THR 87 H 0.18 0.03 0.20 -0.55 8.28 8.14 2dlyA10 THR 87 HA 0.27 0.33 0.90 -0.75 4.39 5.13 2dlyA10 THR 87 HB 0.04 0.02 0.11 -0.04 4.32 4.45 2dlyA10 THR 87 HG23 0.11 0.10 -0.17 -0.04 1.22 1.22 2dlyA10 LEU 88 H -0.26 0.28 0.09 -0.55 8.37 7.94 2dlyA10 LEU 88 HA -0.38 0.09 0.25 -0.75 4.35 3.56 2dlyA10 LEU 88 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.60 2dlyA10 LEU 88 HB3 0.09 0.07 -0.02 -0.04 1.64 1.74 2dlyA10 LEU 88 HG -1.07 -0.01 0.02 -0.04 1.64 0.54 2dlyA10 LEU 88 HD13 -0.59 0.03 -0.08 -0.04 0.93 0.24 2dlyA10 LEU 88 HD23 -1.02 0.02 -0.08 -0.04 0.89 -0.23 2dlyA10 ASN 89 H 0.06 -0.03 -0.70 -0.55 8.53 7.32 2dlyA10 ASN 89 HA 0.20 0.15 0.41 -0.75 4.76 4.76 2dlyA10 ASN 89 HB2 0.11 -0.01 0.06 -0.04 2.88 3.00 2dlyA10 ASN 89 HB3 0.07 -0.08 0.11 -0.04 2.79 2.85 2dlyA10 ASN 89 HD21 0.36 -0.04 -0.01 -0.04 7.03 7.29 2dlyA10 ASN 89 HD22 0.20 0.08 -0.01 -0.04 7.74 7.97 2dlyA10 GLU 90 H 0.04 0.09 0.07 -0.55 8.60 8.24 2dlyA10 GLU 90 HA -0.03 0.11 0.38 -0.75 4.29 3.99 2dlyA10 GLU 90 HB2 0.14 -0.13 0.10 -0.04 2.09 2.16 2dlyA10 GLU 90 HB3 0.12 0.12 0.11 -0.04 1.99 2.30 2dlyA10 GLU 90 HG2 0.06 0.07 0.08 -0.04 2.34 2.52 2dlyA10 GLU 90 HG3 0.08 -0.13 0.18 -0.04 2.34 2.43 2dlyA10 PHE 91 H -0.11 0.32 -0.64 -0.55 8.34 7.35 2dlyA10 PHE 91 HA -2.65 0.03 0.31 -0.75 4.62 1.56 2dlyA10 PHE 91 HB2 -0.22 -0.08 -0.15 -0.04 3.15 2.66 2dlyA10 PHE 91 HB3 -0.38 0.15 0.00 -0.04 3.06 2.79 2dlyA10 PHE 91 HD2 -0.06 0.03 -0.44 -0.04 7.28 6.77 2dlyA10 PHE 91 HE2 0.01 -0.00 -0.15 -0.04 7.38 7.19 2dlyA10 PHE 91 HZ -0.04 0.04 -0.09 -0.04 7.32 7.19 2dlyA10 VAL 92 H -0.24 0.45 -0.17 -0.55 8.24 7.74 2dlyA10 VAL 92 HA -0.23 0.11 0.73 -0.75 4.13 3.98 2dlyA10 VAL 92 HB -0.52 0.08 0.16 -0.04 2.12 1.79 2dlyA10 VAL 92 HG13 -0.48 0.00 -0.12 -0.04 0.97 0.32 2dlyA10 VAL 92 HG23 -0.61 0.02 -0.04 -0.04 0.95 0.27 2dlyA10 ASN 93 H -0.19 0.63 0.12 -0.55 8.53 8.55 2dlyA10 ASN 93 HA -0.09 0.08 0.32 -0.75 4.76 4.32 2dlyA10 ASN 93 HB2 -0.06 -0.08 0.05 -0.04 2.88 2.75 2dlyA10 ASN 93 HB3 -0.03 0.02 -0.01 -0.04 2.79 2.73 2dlyA10 ASN 93 HD21 -0.03 0.47 0.06 -0.04 7.03 7.50 2dlyA10 ASN 93 HD22 0.09 -0.04 -0.03 -0.04 7.74 7.72 2dlyA10 TYR 94 H -0.24 0.17 -0.74 -0.55 8.29 6.94 2dlyA10 TYR 94 HA -0.13 0.09 0.54 -0.75 4.56 4.31 2dlyA10 TYR 94 HB2 -0.10 0.06 0.08 -0.04 3.06 3.06 2dlyA10 TYR 94 HB3 -0.60 0.00 0.08 -0.04 2.98 2.42 2dlyA10 TYR 94 HD2 -0.20 0.02 -0.17 -0.04 7.15 6.76 2dlyA10 TYR 94 HE2 -0.07 -0.01 -0.05 -0.04 6.85 6.68 2dlyA10 TYR 95 H -0.34 0.21 -0.02 -0.55 8.29 7.59 2dlyA10 TYR 95 HA -0.03 0.29 0.48 -0.75 4.56 4.54 2dlyA10 TYR 95 HB2 -0.35 0.01 0.21 -0.04 3.06 2.89 2dlyA10 TYR 95 HB3 -0.24 -0.08 0.06 -0.04 2.98 2.68 2dlyA10 TYR 95 HD2 -0.45 0.14 0.09 -0.04 7.15 6.90 2dlyA10 TYR 95 HE2 -0.84 -0.05 -0.01 -0.04 6.85 5.91 2dlyA10 THR 96 H -0.14 0.60 -0.20 -0.55 8.28 7.99 2dlyA10 THR 96 HA -0.14 0.27 0.31 -0.75 4.39 4.07 2dlyA10 THR 96 HB -0.07 -0.02 -0.01 -0.04 4.32 4.17 2dlyA10 THR 96 HG23 -0.18 -0.02 -0.10 -0.04 1.22 0.88 2dlyA10 THR 97 H -0.14 0.31 -0.95 -0.55 8.28 6.96 2dlyA10 THR 97 HA -0.09 0.07 0.68 -0.75 4.39 4.30 2dlyA10 THR 97 HB -0.14 -0.11 0.08 -0.04 4.32 4.10 2dlyA10 THR 97 HG23 -0.16 -0.01 0.04 -0.04 1.22 1.04 2dlyA10 THR 98 H -0.09 0.36 0.15 -0.55 8.28 8.16 2dlyA10 THR 98 HA -0.03 0.08 0.67 -0.75 4.39 4.35 2dlyA10 THR 98 HB -0.07 0.11 -0.16 -0.04 4.32 4.16 2dlyA10 THR 98 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.02 2dlyA10 SER 99 H -0.00 0.16 0.11 -0.55 8.46 8.18 2dlyA10 SER 99 HA -0.02 0.13 0.42 -0.75 4.49 4.26 2dlyA10 SER 99 HB2 -0.05 0.22 -0.22 -0.04 3.95 3.85 2dlyA10 SER 99 HB3 -0.03 -0.01 -0.14 -0.04 3.93 3.71 2dlyA10 ASP 100 H 0.05 0.07 -0.17 -0.55 8.40 7.81 2dlyA10 ASP 100 HA 0.07 0.04 0.23 -0.75 4.63 4.21 2dlyA10 ASP 100 HB2 0.23 0.04 -0.20 -0.04 2.71 2.74 2dlyA10 ASP 100 HB3 0.29 0.20 -0.03 -0.04 2.70 3.12 2dlyA10 GLY 101 H 0.02 0.03 -0.41 -0.55 8.43 7.52 2dlyA10 GLY 101 HA2 0.01 0.01 0.21 -0.51 4.01 3.73 2dlyA10 GLY 101 HA3 0.02 0.20 0.75 -0.51 4.01 4.47 2dlyA10 LEU 102 H -0.05 0.41 -0.54 -0.55 8.37 7.64 2dlyA10 LEU 102 HA -0.12 -0.03 0.31 -0.75 4.35 3.76 2dlyA10 LEU 102 HB2 -0.23 0.15 0.14 -0.04 1.64 1.65 2dlyA10 LEU 102 HB3 -0.31 0.03 0.00 -0.04 1.64 1.32 2dlyA10 LEU 102 HG -0.37 -0.02 0.01 -0.04 1.64 1.22 2dlyA10 LEU 102 HD13 -1.05 0.01 0.06 -0.04 0.93 -0.09 2dlyA10 LEU 102 HD23 -1.01 -0.02 0.01 -0.04 0.89 -0.17 2dlyA10 CYS 103 H 0.06 0.09 0.15 -0.55 8.50 8.24 2dlyA10 CYS 103 HA 0.04 0.06 0.34 -0.75 4.58 4.26 2dlyA10 CYS 103 HB2 0.14 -0.01 0.13 -0.04 2.97 3.19 2dlyA10 CYS 103 HB3 0.17 -0.03 0.03 -0.04 2.97 3.09 2dlyA10 VAL 104 H -0.03 0.04 -0.60 -0.55 8.24 7.09 2dlyA10 VAL 104 HA -0.01 0.14 0.64 -0.75 4.13 4.14 2dlyA10 VAL 104 HB 0.02 0.06 -0.11 -0.04 2.12 2.05 2dlyA10 VAL 104 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.69 2dlyA10 VAL 104 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.74 2dlyA10 LYS 105 H -0.03 0.15 0.06 -0.55 8.42 8.04 2dlyA10 LYS 105 HA -0.10 0.08 0.57 -0.75 4.32 4.12 2dlyA10 LYS 105 HB2 -0.03 -0.13 -0.00 -0.04 1.87 1.66 2dlyA10 LYS 105 HB3 -0.03 0.03 -0.04 -0.04 1.79 1.70 2dlyA10 LYS 105 HG2 -0.06 0.19 -0.45 -0.04 1.46 1.10 2dlyA10 LYS 105 HG3 -0.03 -0.04 -0.52 -0.04 1.46 0.83 2dlyA10 LYS 105 HD2 -0.04 0.15 -0.93 -0.04 1.69 0.82 2dlyA10 LYS 105 HD3 -0.03 -0.22 -0.11 -0.04 1.68 1.28 2dlyA10 LYS 105 HE2 -0.02 -0.13 -0.15 -0.04 2.99 2.65 2dlyA10 LYS 105 HE3 -0.04 0.28 -0.16 -0.04 2.99 3.03 2dlyA10 LEU 106 H -0.18 0.12 -0.06 -0.55 8.37 7.70 2dlyA10 LEU 106 HA -0.15 0.09 0.34 -0.75 4.35 3.87 2dlyA10 LEU 106 HB2 -0.46 0.00 0.00 -0.04 1.64 1.14 2dlyA10 LEU 106 HB3 -1.25 0.00 -0.09 -0.04 1.64 0.25 2dlyA10 LEU 106 HG -0.35 0.00 0.02 -0.04 1.64 1.27 2dlyA10 LEU 106 HD13 -0.54 -0.02 -0.01 -0.04 0.93 0.32 2dlyA10 LEU 106 HD23 -0.25 0.00 -0.11 -0.04 0.89 0.50 2dlyA10 GLU 107 H 0.05 0.15 0.25 -0.55 8.60 8.50 2dlyA10 GLU 107 HA 0.02 0.16 0.62 -0.75 4.29 4.33 2dlyA10 GLU 107 HB2 0.09 -0.12 0.23 -0.04 2.09 2.25 2dlyA10 GLU 107 HB3 0.06 -0.01 0.04 -0.04 1.99 2.04 2dlyA10 GLU 107 HG2 0.01 0.23 0.04 -0.04 2.34 2.59 2dlyA10 GLU 107 HG3 0.03 0.07 0.12 -0.04 2.34 2.53 2dlyA10 LYS 108 H 0.21 0.13 0.03 -0.55 8.42 8.23 2dlyA10 LYS 108 HA 0.30 0.21 0.81 -0.75 4.32 4.88 2dlyA10 LYS 108 HB2 0.11 -0.03 -0.03 -0.04 1.87 1.88 2dlyA10 LYS 108 HB3 0.12 0.06 0.06 -0.04 1.79 1.99 2dlyA10 LYS 108 HG2 0.10 -0.15 -0.54 -0.04 1.46 0.83 2dlyA10 LYS 108 HG3 0.08 -0.01 -0.09 -0.04 1.46 1.40 2dlyA10 LYS 108 HD2 0.12 0.10 0.07 -0.04 1.69 1.94 2dlyA10 LYS 108 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.62 2dlyA10 LYS 108 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.95 2dlyA10 LYS 108 HE3 0.08 0.02 0.01 -0.04 2.99 3.06 2dlyA10 PRO 109 HA -1.14 0.08 0.54 -0.51 4.44 3.41 2dlyA10 PRO 109 HB2 0.00 0.17 -0.07 -0.04 2.28 2.35 2dlyA10 PRO 109 HB3 -0.05 -0.11 0.12 -0.04 2.02 1.94 2dlyA10 PRO 109 HG2 0.07 0.10 0.06 -0.04 2.03 2.23 2dlyA10 PRO 109 HG3 0.23 -0.03 0.09 -0.04 2.03 2.28 2dlyA10 PRO 109 HD2 0.15 0.11 0.22 -0.04 3.68 4.11 2dlyA10 PRO 109 HD3 0.33 0.13 0.15 -0.04 3.65 4.22 2dlyA10 CYS 110 H -0.19 0.56 0.31 -0.55 8.50 8.63 2dlyA10 CYS 110 HA -0.00 -0.00 0.34 -0.75 4.58 4.17 2dlyA10 CYS 110 HB2 -0.11 0.01 -0.11 -0.04 2.97 2.72 2dlyA10 CYS 110 HB3 -0.06 0.03 -0.08 -0.04 2.97 2.83 2dlyA10 LEU 111 H 0.02 0.13 0.10 -0.55 8.37 8.06 2dlyA10 LEU 111 HA 0.03 0.21 0.73 -0.75 4.35 4.57 2dlyA10 LEU 111 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.57 2dlyA10 LEU 111 HB3 -0.09 -0.02 -0.00 -0.04 1.64 1.49 2dlyA10 LEU 111 HG 0.04 0.08 -0.14 -0.04 1.64 1.58 2dlyA10 LEU 111 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 2dlyA10 LEU 111 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2dlyA10 LYS 112 H -0.04 0.16 0.10 -0.55 8.42 8.08 2dlyA10 LYS 112 HA 0.09 0.16 0.94 -0.75 4.32 4.76 2dlyA10 LYS 112 HB2 -0.09 -0.04 0.12 -0.04 1.87 1.82 2dlyA10 LYS 112 HB3 -0.09 0.03 -0.05 -0.04 1.79 1.64 2dlyA10 LYS 112 HG2 -0.28 -0.01 -0.02 -0.04 1.46 1.11 2dlyA10 LYS 112 HG3 -0.26 0.04 -0.05 -0.04 1.46 1.14 2dlyA10 LYS 112 HD2 -0.12 -0.03 -0.37 -0.04 1.69 1.13 2dlyA10 LYS 112 HD3 -0.19 -0.07 -0.04 -0.04 1.68 1.35 2dlyA10 LYS 112 HE2 -1.40 0.00 -0.07 -0.04 2.99 1.48 2dlyA10 LYS 112 HE3 -0.44 0.04 0.10 -0.04 2.99 2.66 2dlyA10 ILE 113 H -0.05 0.17 0.10 -0.55 8.25 7.92 2dlyA10 ILE 113 HA -0.15 0.09 0.59 -0.75 4.18 3.96 2dlyA10 ILE 113 HB -0.07 -0.00 0.04 -0.04 1.89 1.82 2dlyA10 ILE 113 HG12 -0.59 -0.01 -0.04 -0.04 1.49 0.81 2dlyA10 ILE 113 HG13 -0.49 -0.01 -0.13 -0.04 1.21 0.54 2dlyA10 ILE 113 HG23 0.00 -0.04 -0.15 -0.04 0.93 0.70 2dlyA10 ILE 113 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.67 2dlyA10 GLN 114 H -0.03 0.15 0.10 -0.55 8.47 8.15 2dlyA10 GLN 114 HA -0.02 0.19 0.90 -0.75 4.36 4.67 2dlyA10 GLN 114 HB2 -0.00 -0.03 0.20 -0.04 2.15 2.28 2dlyA10 GLN 114 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 2dlyA10 GLN 114 HG2 -0.03 0.05 -0.10 -0.04 2.40 2.28 2dlyA10 GLN 114 HG3 -0.03 0.04 -0.11 -0.04 2.39 2.25 2dlyA10 GLN 114 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.89 2dlyA10 GLN 114 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2dlyA10 VAL 115 H -0.01 0.22 0.03 -0.55 8.24 7.94 2dlyA10 VAL 115 HA 0.01 0.17 0.79 -0.75 4.13 4.35 2dlyA10 VAL 115 HB 0.01 0.05 -0.04 -0.04 2.12 2.10 2dlyA10 VAL 115 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2dlyA10 VAL 115 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.88 2dlyA10 SER 116 H 0.01 0.27 0.17 -0.55 8.46 8.36 2dlyA10 SER 116 HA -0.00 0.11 0.70 -0.75 4.49 4.55 2dlyA10 SER 116 HB2 -0.00 0.07 -0.21 -0.04 3.95 3.77 2dlyA10 SER 116 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 2dlyA10 GLY 117 H -0.00 0.11 0.07 -0.55 8.43 8.06 2dlyA10 GLY 117 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 2dlyA10 GLY 117 HA3 0.00 0.08 0.42 -0.51 4.01 4.00 2dlyA10 PRO 118 HA 0.00 0.09 0.37 -0.51 4.44 4.39 2dlyA10 PRO 118 HB2 -0.00 0.02 0.14 -0.04 2.28 2.39 2dlyA10 PRO 118 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2dlyA10 PRO 118 HG2 -0.00 0.03 0.13 -0.04 2.03 2.15 2dlyA10 PRO 118 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2dlyA10 PRO 118 HD2 -0.00 0.09 0.16 -0.04 3.68 3.88 2dlyA10 PRO 118 HD3 -0.00 0.07 0.13 -0.04 3.65 3.81 2dlyA10 SER 119 H 0.00 0.51 0.34 -0.55 8.46 8.77 2dlyA10 SER 119 HA 0.00 0.09 0.57 -0.75 4.49 4.39 2dlyA10 SER 119 HB2 0.00 0.09 -0.23 -0.04 3.95 3.78 2dlyA10 SER 119 HB3 0.00 -0.18 0.00 -0.04 3.93 3.71 2dlyA10 SER 120 H 0.00 0.09 0.13 -0.55 8.46 8.14 2dlyA10 SER 120 HA 0.00 0.19 0.65 -0.75 4.49 4.58 2dlyA10 SER 120 HB2 0.00 0.01 0.09 -0.04 3.95 4.00 2dlyA10 SER 120 HB3 0.00 -0.05 0.12 -0.04 3.93 3.95 2dlyA10 GLY 121 H 0.00 0.02 0.00 -0.55 8.43 7.90 2dlyA10 GLY 121 HA2 0.00 0.09 0.17 -0.51 4.01 3.76 2dlyA10 GLY 121 HA3 0.00 0.03 0.16 -0.51 4.01 3.69