============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 4 0.840 8.771 -4.088 4.853 -99.200 -91.000 PHE 8 1.000 13.324 -8.619 6.059 -99.200 -91.000 PHE 19 1.000 18.532 0.281 14.697 -99.200 -91.000 PHE 22 1.000 7.242 3.431 16.824 -99.200 -91.000 PHE 54 1.000 -6.259 6.101 21.131 -99.200 -91.000 PHE 61 1.000 -1.479 8.412 5.380 -99.200 -91.000 HIS 71 0.900 15.689 8.951 2.007 -99.200 -91.000 TYR 81 0.840 -2.375 3.000 18.664 -99.200 -91.000 PHE 86 1.000 -12.932 0.852 12.681 -99.200 -91.000 PHE 93 1.000 -4.627 4.081 7.177 -99.200 -91.000 TYR 94 0.840 -5.119 -1.213 5.285 -99.200 -91.000 PHE 118 1.000 -8.864 -2.952 10.764 -99.200 -91.000 HIS 125 0.900 -6.649 -0.529 -1.803 -99.200 -91.000 PHE 131 1.000 -1.920 -10.150 10.714 -99.200 -91.000 TYR 148 0.840 -5.105 -14.977 8.971 -99.200 -91.000 PHE 152 1.000 7.748 -5.625 9.847 -99.200 -91.000 TYR 154 0.840 6.491 -5.088 16.778 -99.200 -91.000 HIS 166 0.900 9.544 -23.661 20.762 -99.200 -91.000 TYR 174 0.840 4.310 -23.763 12.310 -99.200 -91.000 PHE 183 1.000 14.914 -5.492 21.215 -99.200 -91.000 HIS 215 0.900 15.690 19.413 23.800 -99.200 -91.000 PHE 229 1.000 23.047 8.437 21.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcfA1 MET 1 HA 0.03 -0.11 0.20 -0.75 4.52 3.89 1xcfA1 MET 1 HB2 0.02 0.08 0.03 -0.04 2.15 2.23 1xcfA1 MET 1 HB3 0.01 -0.07 -0.03 -0.04 2.03 1.91 1xcfA1 MET 1 HG2 0.02 -0.06 0.04 -0.04 2.63 2.59 1xcfA1 MET 1 HG3 0.02 0.01 0.05 -0.04 2.56 2.59 1xcfA1 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 1xcfA1 GLU 2 H 0.03 0.12 0.02 -0.55 8.60 8.23 1xcfA1 GLU 2 HA 0.09 0.25 0.99 -0.75 4.29 4.86 1xcfA1 GLU 2 HB2 0.11 -0.17 0.17 -0.04 2.09 2.16 1xcfA1 GLU 2 HB3 0.08 0.14 -0.02 -0.04 1.99 2.15 1xcfA1 GLU 2 HG2 0.06 -0.06 0.19 -0.04 2.34 2.49 1xcfA1 GLU 2 HG3 0.06 0.03 0.06 -0.04 2.34 2.45 1xcfA1 ARG 3 H -0.01 0.34 0.02 -0.55 8.46 8.26 1xcfA1 ARG 3 HA -0.04 0.10 0.50 -0.75 4.34 4.14 1xcfA1 ARG 3 HB2 -0.24 -0.08 0.09 -0.04 1.90 1.63 1xcfA1 ARG 3 HB3 -0.19 0.18 0.02 -0.04 1.80 1.78 1xcfA1 ARG 3 HG2 -0.05 -0.04 0.01 -0.04 1.67 1.55 1xcfA1 ARG 3 HG3 -0.05 -0.01 -0.02 -0.04 1.67 1.55 1xcfA1 ARG 3 HD2 -0.10 -0.07 -0.12 -0.04 3.22 2.89 1xcfA1 ARG 3 HD3 -0.09 0.17 -0.44 -0.04 3.22 2.81 1xcfA1 TYR 4 H 0.09 0.12 -0.07 -0.55 8.29 7.88 1xcfA1 TYR 4 HA -0.10 0.14 0.50 -0.75 4.56 4.34 1xcfA1 TYR 4 HB2 0.20 -0.06 0.12 -0.04 3.06 3.28 1xcfA1 TYR 4 HB3 0.39 0.20 -0.02 -0.04 2.98 3.51 1xcfA1 TYR 4 HD2 0.04 0.04 -0.04 -0.04 7.15 7.15 1xcfA1 TYR 4 HE2 0.08 0.02 -0.29 -0.04 6.85 6.62 1xcfA1 GLU 5 H 0.23 0.05 -0.18 -0.55 8.60 8.15 1xcfA1 GLU 5 HA 0.27 0.09 0.42 -0.75 4.29 4.31 1xcfA1 GLU 5 HB2 0.11 0.13 0.14 -0.04 2.09 2.43 1xcfA1 GLU 5 HB3 0.11 0.02 0.04 -0.04 1.99 2.12 1xcfA1 GLU 5 HG2 0.11 0.04 0.06 -0.04 2.34 2.51 1xcfA1 GLU 5 HG3 0.14 0.05 0.06 -0.04 2.34 2.56 1xcfA1 SER 6 H 0.07 0.41 -0.19 -0.55 8.46 8.21 1xcfA1 SER 6 HA 0.06 0.03 0.48 -0.75 4.49 4.30 1xcfA1 SER 6 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 1xcfA1 SER 6 HB3 0.03 -0.03 0.10 -0.04 3.93 3.99 1xcfA1 LEU 7 H -0.03 0.48 -0.13 -0.55 8.37 8.13 1xcfA1 LEU 7 HA -0.06 0.03 0.47 -0.75 4.35 4.04 1xcfA1 LEU 7 HB2 -0.17 0.10 0.18 -0.04 1.64 1.71 1xcfA1 LEU 7 HB3 -0.29 0.01 0.24 -0.04 1.64 1.56 1xcfA1 LEU 7 HG -0.35 -0.03 -0.33 -0.04 1.64 0.90 1xcfA1 LEU 7 HD13 -0.10 -0.00 0.04 -0.04 0.93 0.83 1xcfA1 LEU 7 HD23 -0.30 -0.01 -0.10 -0.04 0.89 0.44 1xcfA1 PHE 8 H 0.00 0.66 -0.04 -0.55 8.34 8.41 1xcfA1 PHE 8 HA 0.05 0.05 0.42 -0.75 4.62 4.39 1xcfA1 PHE 8 HB2 0.08 0.10 0.15 -0.04 3.15 3.44 1xcfA1 PHE 8 HB3 0.06 -0.03 0.04 -0.04 3.06 3.09 1xcfA1 PHE 8 HD2 0.11 0.03 -0.03 -0.04 7.28 7.34 1xcfA1 PHE 8 HE2 0.10 0.06 -0.11 -0.04 7.38 7.38 1xcfA1 PHE 8 HZ 0.01 -0.07 -0.18 -0.04 7.32 7.04 1xcfA1 ALA 9 H 0.15 0.41 -0.27 -0.55 8.40 8.14 1xcfA1 ALA 9 HA 0.10 0.02 0.52 -0.75 4.34 4.22 1xcfA1 ALA 9 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 1xcfA1 GLN 10 H 0.05 0.51 -0.16 -0.55 8.47 8.32 1xcfA1 GLN 10 HA 0.03 -0.02 0.47 -0.75 4.36 4.09 1xcfA1 GLN 10 HB2 0.01 0.16 0.16 -0.04 2.15 2.43 1xcfA1 GLN 10 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 1xcfA1 GLN 10 HG2 0.02 -0.11 0.04 -0.04 2.40 2.30 1xcfA1 GLN 10 HG3 0.02 0.35 0.18 -0.04 2.39 2.90 1xcfA1 GLN 10 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1xcfA1 GLN 10 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 1xcfA1 LEU 11 H 0.06 0.46 -0.18 -0.55 8.37 8.17 1xcfA1 LEU 11 HA 0.04 0.03 0.46 -0.75 4.35 4.13 1xcfA1 LEU 11 HB2 0.14 0.03 0.12 -0.04 1.64 1.89 1xcfA1 LEU 11 HB3 0.09 0.26 -0.09 -0.04 1.64 1.86 1xcfA1 LEU 11 HG -0.01 0.22 -0.01 -0.04 1.64 1.80 1xcfA1 LEU 11 HD13 0.00 -0.04 -0.25 -0.04 0.93 0.60 1xcfA1 LEU 11 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.74 1xcfA1 LYS 12 H 0.09 0.48 -0.13 -0.55 8.42 8.30 1xcfA1 LYS 12 HA 0.06 0.09 0.50 -0.75 4.32 4.21 1xcfA1 LYS 12 HB2 0.06 0.08 0.21 -0.04 1.87 2.19 1xcfA1 LYS 12 HB3 0.04 -0.08 0.03 -0.04 1.79 1.75 1xcfA1 LYS 12 HG2 0.06 -0.01 0.07 -0.04 1.46 1.53 1xcfA1 LYS 12 HG3 0.11 0.24 0.14 -0.04 1.46 1.91 1xcfA1 LYS 12 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1xcfA1 LYS 12 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 1xcfA1 LYS 12 HE2 0.03 -0.02 0.00 -0.04 2.99 2.97 1xcfA1 LYS 12 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 1xcfA1 GLU 13 H 0.04 0.47 -0.13 -0.55 8.60 8.44 1xcfA1 GLU 13 HA 0.03 -0.03 0.38 -0.75 4.29 3.92 1xcfA1 GLU 13 HB2 0.03 0.17 0.09 -0.04 2.09 2.33 1xcfA1 GLU 13 HB3 0.02 -0.09 0.10 -0.04 1.99 1.98 1xcfA1 GLU 13 HG2 0.03 -0.10 0.07 -0.04 2.34 2.30 1xcfA1 GLU 13 HG3 0.04 0.23 0.16 -0.04 2.34 2.73 1xcfA1 ARG 14 H 0.03 0.22 -1.00 -0.55 8.46 7.16 1xcfA1 ARG 14 HA 0.02 0.10 0.86 -0.75 4.34 4.56 1xcfA1 ARG 14 HB2 0.03 0.11 0.10 -0.04 1.90 2.10 1xcfA1 ARG 14 HB3 0.02 -0.08 0.13 -0.04 1.80 1.83 1xcfA1 ARG 14 HG2 0.02 -0.09 -0.04 -0.04 1.67 1.52 1xcfA1 ARG 14 HG3 0.02 -0.04 -0.25 -0.04 1.67 1.37 1xcfA1 ARG 14 HD2 0.01 -0.11 -0.03 -0.04 3.22 3.05 1xcfA1 ARG 14 HD3 0.02 0.20 -0.04 -0.04 3.22 3.36 1xcfA1 LYS 15 H 0.03 0.57 -0.06 -0.55 8.42 8.41 1xcfA1 LYS 15 HA 0.03 -0.03 0.39 -0.75 4.32 3.96 1xcfA1 LYS 15 HB2 0.02 0.15 -0.01 -0.04 1.87 1.99 1xcfA1 LYS 15 HB3 0.02 -0.06 0.23 -0.04 1.79 1.95 1xcfA1 LYS 15 HG2 0.01 -0.11 -0.01 -0.04 1.46 1.31 1xcfA1 LYS 15 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1xcfA1 LYS 15 HD2 0.02 0.13 -0.34 -0.04 1.69 1.47 1xcfA1 LYS 15 HD3 0.02 0.02 -0.33 -0.04 1.68 1.34 1xcfA1 LYS 15 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1xcfA1 LYS 15 HE3 0.01 -0.09 -0.04 -0.04 2.99 2.83 1xcfA1 GLU 16 H 0.04 0.58 -0.09 -0.55 8.60 8.59 1xcfA1 GLU 16 HA 0.04 0.34 1.05 -0.75 4.29 4.96 1xcfA1 GLU 16 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 1xcfA1 GLU 16 HB3 0.04 0.08 -0.07 -0.04 1.99 2.01 1xcfA1 GLU 16 HG2 0.02 -0.06 -0.09 -0.04 2.34 2.18 1xcfA1 GLU 16 HG3 0.02 0.15 -0.12 -0.04 2.34 2.35 1xcfA1 GLY 17 H 0.05 0.50 0.25 -0.55 8.43 8.68 1xcfA1 GLY 17 HA2 0.10 0.27 0.80 -0.51 4.01 4.67 1xcfA1 GLY 17 HA3 0.08 -0.07 0.29 -0.51 4.01 3.80 1xcfA1 ALA 18 H 0.14 0.42 0.45 -0.55 8.40 8.87 1xcfA1 ALA 18 HA 0.07 0.21 0.89 -0.75 4.34 4.75 1xcfA1 ALA 18 HB3 0.03 -0.01 -0.06 -0.04 1.41 1.33 1xcfA1 PHE 19 H 0.13 0.24 0.19 -0.55 8.34 8.35 1xcfA1 PHE 19 HA 0.02 0.17 0.98 -0.75 4.62 5.04 1xcfA1 PHE 19 HB2 0.00 0.08 -0.10 -0.04 3.15 3.09 1xcfA1 PHE 19 HB3 -0.00 0.05 0.13 -0.04 3.06 3.20 1xcfA1 PHE 19 HD2 0.00 0.05 -0.12 -0.04 7.28 7.17 1xcfA1 PHE 19 HE2 0.00 -0.06 -0.15 -0.04 7.38 7.14 1xcfA1 PHE 19 HZ 0.02 -0.05 -0.13 -0.04 7.32 7.13 1xcfA1 VAL 20 H -0.40 0.72 0.20 -0.55 8.24 8.20 1xcfA1 VAL 20 HA -0.32 0.32 1.03 -0.75 4.13 4.40 1xcfA1 VAL 20 HB -0.17 -0.09 0.00 -0.04 2.12 1.82 1xcfA1 VAL 20 HG13 -0.10 0.01 -0.52 -0.04 0.97 0.31 1xcfA1 VAL 20 HG23 -0.14 0.01 -0.42 -0.04 0.95 0.36 1xcfA1 PRO 21 HA -0.20 0.17 0.67 -0.51 4.44 4.57 1xcfA1 PRO 21 HB2 -0.04 -0.02 -0.05 -0.04 2.28 2.13 1xcfA1 PRO 21 HB3 -0.06 -0.00 0.05 -0.04 2.02 1.97 1xcfA1 PRO 21 HG2 -0.11 -0.00 0.12 -0.04 2.03 1.99 1xcfA1 PRO 21 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 1xcfA1 PRO 21 HD2 -0.25 0.44 0.37 -0.04 3.68 4.19 1xcfA1 PRO 21 HD3 -0.59 0.09 -0.02 -0.04 3.65 3.09 1xcfA1 PHE 22 H 0.13 0.53 0.24 -0.55 8.34 8.69 1xcfA1 PHE 22 HA -0.02 0.44 0.96 -0.75 4.62 5.24 1xcfA1 PHE 22 HB2 0.03 0.01 -0.17 -0.04 3.15 2.98 1xcfA1 PHE 22 HB3 0.04 -0.12 -0.18 -0.04 3.06 2.76 1xcfA1 PHE 22 HD2 0.03 -0.01 -0.18 -0.04 7.28 7.08 1xcfA1 PHE 22 HE2 0.02 -0.01 -0.22 -0.04 7.38 7.12 1xcfA1 PHE 22 HZ 0.03 -0.03 -0.14 -0.04 7.32 7.13 1xcfA1 VAL 23 H -0.35 0.66 0.31 -0.55 8.24 8.30 1xcfA1 VAL 23 HA -0.35 0.10 1.00 -0.75 4.13 4.13 1xcfA1 VAL 23 HB -0.15 0.03 -0.01 -0.04 2.12 1.95 1xcfA1 VAL 23 HG13 -0.09 -0.00 -0.26 -0.04 0.97 0.57 1xcfA1 VAL 23 HG23 -0.14 0.02 -0.05 -0.04 0.95 0.74 1xcfA1 THR 24 H -0.31 0.13 0.17 -0.55 8.28 7.72 1xcfA1 THR 24 HA -0.28 0.06 0.87 -0.75 4.39 4.28 1xcfA1 THR 24 HB -0.04 0.15 0.04 -0.04 4.32 4.43 1xcfA1 THR 24 HG23 -0.09 -0.02 -0.03 -0.04 1.22 1.03 1xcfA1 LEU 25 H -0.06 0.76 0.40 -0.55 8.37 8.92 1xcfA1 LEU 25 HA -0.05 0.07 0.75 -0.75 4.35 4.36 1xcfA1 LEU 25 HB2 -0.02 0.05 0.07 -0.04 1.64 1.71 1xcfA1 LEU 25 HB3 -0.03 -0.08 0.08 -0.04 1.64 1.57 1xcfA1 LEU 25 HG -0.08 0.06 0.01 -0.04 1.64 1.58 1xcfA1 LEU 25 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.75 1xcfA1 LEU 25 HD23 -0.07 0.00 -0.16 -0.04 0.89 0.63 1xcfA1 GLY 26 H -0.02 0.14 0.06 -0.55 8.43 8.06 1xcfA1 GLY 26 HA2 0.00 0.09 0.25 -0.51 4.01 3.85 1xcfA1 GLY 26 HA3 0.00 0.22 0.72 -0.51 4.01 4.44 1xcfA1 ASP 27 H -0.02 0.05 -0.18 -0.55 8.40 7.70 1xcfA1 ASP 27 HA -0.02 0.13 0.54 -0.75 4.63 4.53 1xcfA1 ASP 27 HB2 -0.03 -0.08 0.15 -0.04 2.71 2.71 1xcfA1 ASP 27 HB3 -0.03 0.01 0.01 -0.04 2.70 2.65 1xcfA1 LEU 28 H -0.03 0.04 0.06 -0.55 8.37 7.89 1xcfA1 LEU 28 HA -0.02 0.24 0.81 -0.75 4.35 4.62 1xcfA1 LEU 28 HB2 -0.03 -0.12 0.14 -0.04 1.64 1.59 1xcfA1 LEU 28 HB3 -0.04 0.05 0.06 -0.04 1.64 1.68 1xcfA1 LEU 28 HG -0.04 0.15 -0.06 -0.04 1.64 1.65 1xcfA1 LEU 28 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.77 1xcfA1 LEU 28 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 1xcfA1 GLY 29 H -0.02 0.08 0.14 -0.55 8.43 8.09 1xcfA1 GLY 29 HA2 -0.01 0.19 0.43 -0.51 4.01 4.11 1xcfA1 GLY 29 HA3 -0.01 0.00 0.37 -0.51 4.01 3.86 1xcfA1 ILE 30 H -0.00 0.18 0.15 -0.55 8.25 8.02 1xcfA1 ILE 30 HA -0.01 0.12 0.35 -0.75 4.18 3.89 1xcfA1 ILE 30 HB 0.00 0.05 0.12 -0.04 1.89 2.02 1xcfA1 ILE 30 HG12 -0.00 0.01 -0.33 -0.04 1.49 1.13 1xcfA1 ILE 30 HG13 -0.00 0.02 0.00 -0.04 1.21 1.19 1xcfA1 ILE 30 HG23 -0.00 -0.01 0.10 -0.04 0.93 0.97 1xcfA1 ILE 30 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 1xcfA1 GLU 31 H -0.01 0.08 -0.10 -0.55 8.60 8.03 1xcfA1 GLU 31 HA -0.00 0.13 0.36 -0.75 4.29 4.02 1xcfA1 GLU 31 HB2 -0.00 0.02 0.10 -0.04 2.09 2.16 1xcfA1 GLU 31 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 1xcfA1 GLU 31 HG2 -0.00 0.03 -0.20 -0.04 2.34 2.13 1xcfA1 GLU 31 HG3 -0.00 0.04 0.03 -0.04 2.34 2.36 1xcfA1 GLN 32 H -0.01 0.05 -0.21 -0.55 8.47 7.75 1xcfA1 GLN 32 HA -0.01 0.11 0.46 -0.75 4.36 4.16 1xcfA1 GLN 32 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.15 1xcfA1 GLN 32 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 1xcfA1 GLN 32 HG2 -0.03 0.03 0.03 -0.04 2.40 2.38 1xcfA1 GLN 32 HG3 -0.02 -0.04 -0.14 -0.04 2.39 2.15 1xcfA1 GLN 32 HE21 -0.01 0.36 0.16 -0.04 6.97 7.44 1xcfA1 GLN 32 HE22 -0.02 0.55 0.24 -0.04 7.69 8.42 1xcfA1 SER 33 H -0.02 0.52 -0.19 -0.55 8.46 8.23 1xcfA1 SER 33 HA -0.03 0.01 0.37 -0.75 4.49 4.08 1xcfA1 SER 33 HB2 -0.02 0.09 0.09 -0.04 3.95 4.07 1xcfA1 SER 33 HB3 -0.03 -0.02 -0.04 -0.04 3.93 3.79 1xcfA1 LEU 34 H -0.01 0.64 -0.12 -0.55 8.37 8.33 1xcfA1 LEU 34 HA -0.00 0.03 0.38 -0.75 4.35 4.00 1xcfA1 LEU 34 HB2 0.00 0.08 0.09 -0.04 1.64 1.77 1xcfA1 LEU 34 HB3 0.01 -0.00 0.01 -0.04 1.64 1.62 1xcfA1 LEU 34 HG -0.00 0.42 0.07 -0.04 1.64 2.08 1xcfA1 LEU 34 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.78 1xcfA1 LEU 34 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.78 1xcfA1 LYS 35 H -0.00 0.39 -0.30 -0.55 8.42 7.95 1xcfA1 LYS 35 HA 0.01 0.02 0.44 -0.75 4.32 4.04 1xcfA1 LYS 35 HB2 -0.00 0.17 0.20 -0.04 1.87 2.19 1xcfA1 LYS 35 HB3 0.00 -0.07 -0.02 -0.04 1.79 1.66 1xcfA1 LYS 35 HG2 0.00 -0.07 0.03 -0.04 1.46 1.39 1xcfA1 LYS 35 HG3 -0.00 0.33 0.10 -0.04 1.46 1.85 1xcfA1 LYS 35 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.64 1xcfA1 LYS 35 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1xcfA1 LYS 35 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 1xcfA1 LYS 35 HE3 -0.00 -0.08 -0.09 -0.04 2.99 2.78 1xcfA1 ILE 36 H -0.01 0.56 -0.04 -0.55 8.25 8.21 1xcfA1 ILE 36 HA -0.01 0.00 0.37 -0.75 4.18 3.79 1xcfA1 ILE 36 HB -0.03 0.11 0.18 -0.04 1.89 2.11 1xcfA1 ILE 36 HG12 -0.02 0.15 0.09 -0.04 1.49 1.67 1xcfA1 ILE 36 HG13 -0.03 -0.07 0.04 -0.04 1.21 1.11 1xcfA1 ILE 36 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1xcfA1 ILE 36 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.76 1xcfA1 ILE 37 H -0.03 0.60 -0.11 -0.55 8.25 8.17 1xcfA1 ILE 37 HA -0.05 -0.01 0.36 -0.75 4.18 3.72 1xcfA1 ILE 37 HB -0.03 0.07 0.08 -0.04 1.89 1.97 1xcfA1 ILE 37 HG12 -0.07 -0.04 -0.05 -0.04 1.49 1.30 1xcfA1 ILE 37 HG13 -0.05 0.04 0.02 -0.04 1.21 1.18 1xcfA1 ILE 37 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.66 1xcfA1 ILE 37 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.65 1xcfA1 ASP 38 H 0.01 0.59 -0.21 -0.55 8.40 8.25 1xcfA1 ASP 38 HA 0.01 0.05 0.38 -0.75 4.63 4.31 1xcfA1 ASP 38 HB2 0.03 0.06 0.19 -0.04 2.71 2.96 1xcfA1 ASP 38 HB3 0.07 -0.07 0.02 -0.04 2.70 2.68 1xcfA1 THR 39 H 0.00 0.60 -0.21 -0.55 8.28 8.12 1xcfA1 THR 39 HA 0.02 0.01 0.44 -0.75 4.39 4.10 1xcfA1 THR 39 HB 0.01 0.12 0.09 -0.04 4.32 4.50 1xcfA1 THR 39 HG23 0.02 -0.03 -0.21 -0.04 1.22 0.96 1xcfA1 LEU 40 H -0.01 0.59 -0.07 -0.55 8.37 8.33 1xcfA1 LEU 40 HA 0.03 -0.03 0.39 -0.75 4.35 3.99 1xcfA1 LEU 40 HB2 -0.04 0.16 0.11 -0.04 1.64 1.83 1xcfA1 LEU 40 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 1xcfA1 LEU 40 HG -0.01 0.13 0.01 -0.04 1.64 1.74 1xcfA1 LEU 40 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.73 1xcfA1 LEU 40 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 1xcfA1 ILE 41 H -0.07 0.47 -0.28 -0.55 8.25 7.83 1xcfA1 ILE 41 HA -0.06 0.10 0.50 -0.75 4.18 3.96 1xcfA1 ILE 41 HB -0.18 0.11 0.15 -0.04 1.89 1.93 1xcfA1 ILE 41 HG12 -0.21 0.05 -0.07 -0.04 1.49 1.22 1xcfA1 ILE 41 HG13 -0.19 -0.00 -0.01 -0.04 1.21 0.96 1xcfA1 ILE 41 HG23 -0.13 0.01 -0.13 -0.04 0.93 0.64 1xcfA1 ILE 41 HD13 -0.77 -0.02 -0.10 -0.04 0.88 -0.05 1xcfA1 GLU 42 H -0.00 0.46 -0.05 -0.55 8.60 8.46 1xcfA1 GLU 42 HA 0.02 0.06 0.42 -0.75 4.29 4.03 1xcfA1 GLU 42 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 1xcfA1 GLU 42 HB3 0.02 0.02 0.16 -0.04 1.99 2.15 1xcfA1 GLU 42 HG2 0.02 -0.03 -0.12 -0.04 2.34 2.17 1xcfA1 GLU 42 HG3 0.02 0.01 0.08 -0.04 2.34 2.41 1xcfA1 ALA 43 H 0.02 0.43 -0.38 -0.55 8.40 7.93 1xcfA1 ALA 43 HA 0.02 0.01 0.46 -0.75 4.34 4.08 1xcfA1 ALA 43 HB3 0.05 -0.04 0.02 -0.04 1.41 1.39 1xcfA1 GLY 44 H 0.03 0.28 -0.34 -0.55 8.43 7.86 1xcfA1 GLY 44 HA2 0.03 0.05 0.17 -0.51 4.01 3.75 1xcfA1 GLY 44 HA3 0.05 0.10 0.88 -0.51 4.01 4.52 1xcfA1 ALA 45 H 0.05 0.42 0.22 -0.55 8.40 8.55 1xcfA1 ALA 45 HA 0.13 0.02 0.53 -0.75 4.34 4.26 1xcfA1 ALA 45 HB3 -0.03 0.00 0.01 -0.04 1.41 1.35 1xcfA1 ASP 46 H 0.00 0.41 0.42 -0.55 8.40 8.69 1xcfA1 ASP 46 HA -0.03 0.14 0.65 -0.75 4.63 4.64 1xcfA1 ASP 46 HB2 -0.03 -0.09 0.14 -0.04 2.71 2.69 1xcfA1 ASP 46 HB3 -0.07 -0.00 0.06 -0.04 2.70 2.64 1xcfA1 ALA 47 H -0.10 0.27 0.17 -0.55 8.40 8.20 1xcfA1 ALA 47 HA -0.11 0.22 0.59 -0.75 4.34 4.29 1xcfA1 ALA 47 HB3 -0.09 -0.01 -0.11 -0.04 1.41 1.16 1xcfA1 LEU 48 H -0.06 0.64 0.24 -0.55 8.37 8.64 1xcfA1 LEU 48 HA -0.07 0.23 0.98 -0.75 4.35 4.74 1xcfA1 LEU 48 HB2 -0.05 0.02 0.07 -0.04 1.64 1.63 1xcfA1 LEU 48 HB3 -0.05 -0.06 -0.08 -0.04 1.64 1.40 1xcfA1 LEU 48 HG -0.11 0.04 -0.38 -0.04 1.64 1.15 1xcfA1 LEU 48 HD13 -0.11 -0.00 -0.13 -0.04 0.93 0.65 1xcfA1 LEU 48 HD23 -0.09 0.02 -0.08 -0.04 0.89 0.70 1xcfA1 GLU 49 H 0.02 0.61 0.20 -0.55 8.60 8.88 1xcfA1 GLU 49 HA 0.13 0.19 0.82 -0.75 4.29 4.68 1xcfA1 GLU 49 HB2 0.11 0.03 -0.22 -0.04 2.09 1.97 1xcfA1 GLU 49 HB3 0.30 -0.07 0.01 -0.04 1.99 2.18 1xcfA1 GLU 49 HG2 0.16 -0.06 -0.22 -0.04 2.34 2.17 1xcfA1 GLU 49 HG3 0.32 -0.04 -0.33 -0.04 2.34 2.25 1xcfA1 LEU 50 H 0.07 0.84 0.29 -0.55 8.37 9.03 1xcfA1 LEU 50 HA -0.13 0.27 1.08 -0.75 4.35 4.81 1xcfA1 LEU 50 HB2 -0.05 -0.01 0.08 -0.04 1.64 1.63 1xcfA1 LEU 50 HB3 -0.08 -0.01 0.01 -0.04 1.64 1.53 1xcfA1 LEU 50 HG -0.03 -0.01 -0.25 -0.04 1.64 1.31 1xcfA1 LEU 50 HD13 -0.07 0.00 -0.11 -0.04 0.93 0.71 1xcfA1 LEU 50 HD23 -0.09 0.02 -0.15 -0.04 0.89 0.63 1xcfA1 GLY 51 H -0.25 0.54 0.32 -0.55 8.43 8.50 1xcfA1 GLY 51 HA2 0.14 0.30 1.04 -0.51 4.01 4.99 1xcfA1 GLY 51 HA3 0.16 -0.05 0.29 -0.51 4.01 3.89 1xcfA1 ILE 52 H 0.10 0.56 0.26 -0.55 8.25 8.61 1xcfA1 ILE 52 HA 0.07 0.17 0.82 -0.75 4.18 4.48 1xcfA1 ILE 52 HB 0.12 -0.09 0.26 -0.04 1.89 2.14 1xcfA1 ILE 52 HG12 0.06 0.03 -0.08 -0.04 1.49 1.45 1xcfA1 ILE 52 HG13 0.05 0.01 -0.18 -0.04 1.21 1.05 1xcfA1 ILE 52 HG23 0.13 0.02 0.00 -0.04 0.93 1.05 1xcfA1 ILE 52 HD13 0.20 -0.01 -0.06 -0.04 0.88 0.97 1xcfA1 PRO 53 HA 0.26 -0.09 0.33 -0.51 4.44 4.44 1xcfA1 PRO 53 HB2 0.06 0.08 -0.01 -0.04 2.28 2.37 1xcfA1 PRO 53 HB3 0.09 -0.01 0.06 -0.04 2.02 2.11 1xcfA1 PRO 53 HG2 0.04 0.15 0.03 -0.04 2.03 2.21 1xcfA1 PRO 53 HG3 0.09 -0.08 0.01 -0.04 2.03 2.01 1xcfA1 PRO 53 HD2 0.05 0.21 0.15 -0.04 3.68 4.05 1xcfA1 PRO 53 HD3 0.05 0.20 -0.16 -0.04 3.65 3.70 1xcfA1 PHE 54 H 0.17 0.06 0.06 -0.55 8.34 8.08 1xcfA1 PHE 54 HA -0.02 0.11 0.40 -0.75 4.62 4.37 1xcfA1 PHE 54 HB2 -1.18 -0.03 0.06 -0.04 3.15 1.96 1xcfA1 PHE 54 HB3 -0.36 0.04 0.10 -0.04 3.06 2.79 1xcfA1 PHE 54 HD2 -0.15 -0.01 0.04 -0.04 7.28 7.11 1xcfA1 PHE 54 HE2 -0.06 -0.02 0.01 -0.04 7.38 7.28 1xcfA1 PHE 54 HZ -0.05 0.02 0.01 -0.04 7.32 7.27 1xcfA1 VAL 76 HA 0.01 -0.17 0.22 -0.75 4.13 3.43 1xcfA1 VAL 76 HB 0.01 -0.04 0.03 -0.04 2.12 2.07 1xcfA1 VAL 76 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 1xcfA1 VAL 76 HG23 -0.00 0.05 -0.15 -0.04 0.95 0.81 1xcfA1 THR 77 H 0.02 0.00 0.12 -0.55 8.28 7.87 1xcfA1 THR 77 HA 0.02 0.27 0.62 -0.75 4.39 4.56 1xcfA1 THR 77 HB 0.02 0.05 0.18 -0.04 4.32 4.53 1xcfA1 THR 77 HG23 0.01 0.04 0.05 -0.04 1.22 1.27 1xcfA1 PRO 78 HA 0.14 0.12 0.44 -0.51 4.44 4.63 1xcfA1 PRO 78 HB2 0.07 0.03 0.05 -0.04 2.28 2.39 1xcfA1 PRO 78 HB3 0.16 0.06 0.09 -0.04 2.02 2.29 1xcfA1 PRO 78 HG2 0.05 0.06 0.10 -0.04 2.03 2.20 1xcfA1 PRO 78 HG3 0.07 0.13 0.10 -0.04 2.03 2.29 1xcfA1 PRO 78 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 1xcfA1 PRO 78 HD3 0.03 0.23 0.27 -0.04 3.65 4.14 1xcfA1 ALA 79 H 0.05 0.14 -0.20 -0.55 8.40 7.83 1xcfA1 ALA 79 HA 0.03 0.14 0.38 -0.75 4.34 4.15 1xcfA1 ALA 79 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1xcfA1 GLN 80 H 0.05 0.15 -0.30 -0.55 8.47 7.82 1xcfA1 GLN 80 HA 0.04 0.09 0.47 -0.75 4.36 4.22 1xcfA1 GLN 80 HB2 0.03 0.18 0.04 -0.04 2.15 2.36 1xcfA1 GLN 80 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 1xcfA1 GLN 80 HG2 0.02 0.05 0.03 -0.04 2.40 2.46 1xcfA1 GLN 80 HG3 0.02 -0.08 0.06 -0.04 2.39 2.35 1xcfA1 GLN 80 HE21 0.00 0.07 0.05 -0.04 6.97 7.06 1xcfA1 GLN 80 HE22 0.01 -0.03 0.04 -0.04 7.69 7.67 1xcfA1 CYS 81 H 0.10 0.35 -0.32 -0.55 8.50 8.08 1xcfA1 CYS 81 HA 0.01 0.02 0.42 -0.75 4.58 4.28 1xcfA1 CYS 81 HB2 0.15 0.17 0.13 -0.04 2.97 3.38 1xcfA1 CYS 81 HB3 0.01 -0.00 -0.03 -0.04 2.97 2.90 1xcfA1 PHE 82 H 0.30 0.37 -0.31 -0.55 8.34 8.14 1xcfA1 PHE 82 HA -0.02 0.08 0.49 -0.75 4.62 4.41 1xcfA1 PHE 82 HB2 -0.02 0.07 0.13 -0.04 3.15 3.29 1xcfA1 PHE 82 HB3 -0.04 0.03 -0.04 -0.04 3.06 2.97 1xcfA1 PHE 82 HD2 -0.05 0.12 -0.05 -0.04 7.28 7.26 1xcfA1 PHE 82 HE2 -0.10 -0.01 -0.20 -0.04 7.38 7.03 1xcfA1 PHE 82 HZ -0.61 -0.01 -0.10 -0.04 7.32 6.55 1xcfA1 GLU 83 H 0.10 0.23 -0.32 -0.55 8.60 8.07 1xcfA1 GLU 83 HA 0.05 0.10 0.49 -0.75 4.29 4.18 1xcfA1 GLU 83 HB2 0.03 0.09 0.17 -0.04 2.09 2.34 1xcfA1 GLU 83 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1xcfA1 GLU 83 HG2 0.03 0.02 0.03 -0.04 2.34 2.37 1xcfA1 GLU 83 HG3 0.06 0.21 0.08 -0.04 2.34 2.64 1xcfA1 MET 84 H 0.01 0.40 -0.27 -0.55 8.47 8.06 1xcfA1 MET 84 HA -0.01 0.01 0.43 -0.75 4.52 4.19 1xcfA1 MET 84 HB2 -0.03 0.18 0.17 -0.04 2.15 2.43 1xcfA1 MET 84 HB3 -0.03 -0.01 -0.08 -0.04 2.03 1.87 1xcfA1 MET 84 HG2 -0.01 -0.06 0.04 -0.04 2.63 2.56 1xcfA1 MET 84 HG3 -0.00 0.11 0.03 -0.04 2.56 2.66 1xcfA1 MET 84 HE3 -0.01 0.00 -0.12 -0.04 2.10 1.94 1xcfA1 LEU 85 H -0.08 0.44 -0.19 -0.55 8.37 7.99 1xcfA1 LEU 85 HA -0.08 0.01 0.35 -0.75 4.35 3.88 1xcfA1 LEU 85 HB2 -0.23 0.11 0.08 -0.04 1.64 1.56 1xcfA1 LEU 85 HB3 -0.19 0.05 -0.08 -0.04 1.64 1.38 1xcfA1 LEU 85 HG -0.27 0.27 0.04 -0.04 1.64 1.65 1xcfA1 LEU 85 HD13 -0.79 -0.03 -0.10 -0.04 0.93 -0.03 1xcfA1 LEU 85 HD23 -0.15 -0.02 -0.09 -0.04 0.89 0.59 1xcfA1 ALA 86 H -0.02 0.32 -0.41 -0.55 8.40 7.74 1xcfA1 ALA 86 HA -0.01 0.26 0.47 -0.75 4.34 4.31 1xcfA1 ALA 86 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 1xcfA1 ILE 87 H -0.01 0.38 -0.20 -0.55 8.25 7.87 1xcfA1 ILE 87 HA -0.01 0.02 0.41 -0.75 4.18 3.85 1xcfA1 ILE 87 HB -0.00 0.08 0.13 -0.04 1.89 2.06 1xcfA1 ILE 87 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.42 1xcfA1 ILE 87 HG13 0.00 0.49 0.15 -0.04 1.21 1.81 1xcfA1 ILE 87 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1xcfA1 ILE 87 HD13 -0.00 -0.06 -0.05 -0.04 0.88 0.73 1xcfA1 ILE 88 H -0.00 0.50 -0.22 -0.55 8.25 7.98 1xcfA1 ILE 88 HA 0.10 -0.02 0.43 -0.75 4.18 3.93 1xcfA1 ILE 88 HB -0.01 0.13 0.10 -0.04 1.89 2.07 1xcfA1 ILE 88 HG12 0.02 -0.07 -0.04 -0.04 1.49 1.35 1xcfA1 ILE 88 HG13 -0.00 0.18 0.02 -0.04 1.21 1.36 1xcfA1 ILE 88 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1xcfA1 ILE 88 HD13 -0.04 -0.04 -0.15 -0.04 0.88 0.60 1xcfA1 ARG 89 H -0.01 0.59 -0.12 -0.55 8.46 8.37 1xcfA1 ARG 89 HA 0.01 0.12 0.27 -0.75 4.34 3.99 1xcfA1 ARG 89 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 1xcfA1 ARG 89 HB3 -0.01 0.05 0.20 -0.04 1.80 2.00 1xcfA1 ARG 89 HG2 -0.01 0.10 0.10 -0.04 1.67 1.82 1xcfA1 ARG 89 HG3 -0.01 -0.10 -0.21 -0.04 1.67 1.31 1xcfA1 ARG 89 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.15 1xcfA1 ARG 89 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.20 1xcfA1 GLU 90 H -0.01 0.45 -0.29 -0.55 8.60 8.20 1xcfA1 GLU 90 HA -0.02 0.02 0.34 -0.75 4.29 3.87 1xcfA1 GLU 90 HB2 -0.02 0.09 0.18 -0.04 2.09 2.30 1xcfA1 GLU 90 HB3 -0.03 -0.07 -0.06 -0.04 1.99 1.79 1xcfA1 GLU 90 HG2 -0.02 -0.12 0.00 -0.04 2.34 2.17 1xcfA1 GLU 90 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 1xcfA1 LYS 91 H -0.06 0.38 -0.28 -0.55 8.42 7.92 1xcfA1 LYS 91 HA -0.17 0.02 0.57 -0.75 4.32 3.99 1xcfA1 LYS 91 HB2 -0.12 -0.02 0.10 -0.04 1.87 1.80 1xcfA1 LYS 91 HB3 -0.25 0.07 0.08 -0.04 1.79 1.65 1xcfA1 LYS 91 HG2 -0.59 0.02 0.02 -0.04 1.46 0.86 1xcfA1 LYS 91 HG3 -0.19 -0.06 0.07 -0.04 1.46 1.24 1xcfA1 LYS 91 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1xcfA1 LYS 91 HD3 -0.08 -0.07 -0.00 -0.04 1.68 1.50 1xcfA1 LYS 91 HE2 -0.05 -0.05 -0.01 -0.04 2.99 2.85 1xcfA1 LYS 91 HE3 -0.03 0.11 -0.01 -0.04 2.99 3.01 1xcfA1 HIS 92 H -0.02 0.56 -0.26 -0.55 8.41 8.14 1xcfA1 HIS 92 HA -0.02 0.08 0.83 -0.75 4.63 4.76 1xcfA1 HIS 92 HB2 -0.04 0.09 0.13 -0.04 3.26 3.41 1xcfA1 HIS 92 HB3 -0.03 -0.12 0.10 -0.04 3.20 3.10 1xcfA1 HIS 92 HD2 -0.03 0.05 -0.02 -0.04 6.97 6.93 1xcfA1 HIS 92 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 1xcfA1 PRO 93 HA -0.00 0.22 0.45 -0.51 4.44 4.60 1xcfA1 PRO 93 HB2 -0.01 -0.04 -0.00 -0.04 2.28 2.18 1xcfA1 PRO 93 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1xcfA1 PRO 93 HG2 -0.01 -0.07 0.03 -0.04 2.03 1.95 1xcfA1 PRO 93 HG3 -0.02 -0.01 0.03 -0.04 2.03 1.99 1xcfA1 PRO 93 HD2 -0.04 0.09 0.05 -0.04 3.68 3.74 1xcfA1 PRO 93 HD3 -0.05 0.28 -0.24 -0.04 3.65 3.60 1xcfA1 THR 94 H 0.01 0.00 -0.29 -0.55 8.28 7.45 1xcfA1 THR 94 HA -0.03 0.20 0.86 -0.75 4.39 4.68 1xcfA1 THR 94 HB -0.02 -0.02 0.04 -0.04 4.32 4.28 1xcfA1 THR 94 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1xcfA1 ILE 95 H 0.00 0.07 -0.11 -0.55 8.25 7.65 1xcfA1 ILE 95 HA -0.09 0.15 0.44 -0.75 4.18 3.93 1xcfA1 ILE 95 HB -0.05 -0.07 0.04 -0.04 1.89 1.77 1xcfA1 ILE 95 HG12 -0.11 0.07 -0.20 -0.04 1.49 1.22 1xcfA1 ILE 95 HG13 -0.10 0.27 -0.03 -0.04 1.21 1.31 1xcfA1 ILE 95 HG23 -0.05 0.03 -0.09 -0.04 0.93 0.79 1xcfA1 ILE 95 HD13 -0.13 -0.04 -0.28 -0.04 0.88 0.39 1xcfA1 PRO 96 HA -0.31 0.05 0.51 -0.51 4.44 4.18 1xcfA1 PRO 96 HB2 -0.43 -0.07 0.01 -0.04 2.28 1.75 1xcfA1 PRO 96 HB3 -1.31 -0.08 -0.04 -0.04 2.02 0.55 1xcfA1 PRO 96 HG2 -0.31 0.01 0.01 -0.04 2.03 1.69 1xcfA1 PRO 96 HG3 -0.33 0.08 -0.09 -0.04 2.03 1.64 1xcfA1 PRO 96 HD2 -0.17 0.15 0.38 -0.04 3.68 4.01 1xcfA1 PRO 96 HD3 -0.15 0.21 0.32 -0.04 3.65 3.99 1xcfA1 ILE 97 H -0.13 0.18 0.25 -0.55 8.25 8.00 1xcfA1 ILE 97 HA -0.03 0.19 0.99 -0.75 4.18 4.58 1xcfA1 ILE 97 HB -0.04 0.02 0.20 -0.04 1.89 2.04 1xcfA1 ILE 97 HG12 -0.05 -0.06 -0.17 -0.04 1.49 1.17 1xcfA1 ILE 97 HG13 -0.06 0.27 -0.31 -0.04 1.21 1.06 1xcfA1 ILE 97 HG23 -0.04 -0.04 -0.19 -0.04 0.93 0.62 1xcfA1 ILE 97 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 1xcfA1 GLY 98 H 0.09 0.76 0.33 -0.55 8.43 9.07 1xcfA1 GLY 98 HA2 0.18 0.15 1.06 -0.51 4.01 4.89 1xcfA1 GLY 98 HA3 0.28 0.00 0.28 -0.51 4.01 4.06 1xcfA1 LEU 99 H 0.08 0.66 0.31 -0.55 8.37 8.88 1xcfA1 LEU 99 HA 0.04 0.31 1.03 -0.75 4.35 4.97 1xcfA1 LEU 99 HB2 0.03 0.13 0.17 -0.04 1.64 1.92 1xcfA1 LEU 99 HB3 0.06 -0.11 -0.10 -0.04 1.64 1.45 1xcfA1 LEU 99 HG -0.13 0.03 -0.13 -0.04 1.64 1.38 1xcfA1 LEU 99 HD13 -0.21 -0.01 -0.10 -0.04 0.93 0.58 1xcfA1 LEU 99 HD23 -0.05 0.04 -0.06 -0.04 0.89 0.78 1xcfA1 LEU 100 H 0.07 0.68 0.33 -0.55 8.37 8.90 1xcfA1 LEU 100 HA -0.10 0.27 0.98 -0.75 4.35 4.74 1xcfA1 LEU 100 HB2 0.04 0.02 -0.21 -0.04 1.64 1.46 1xcfA1 LEU 100 HB3 0.20 -0.08 0.00 -0.04 1.64 1.72 1xcfA1 LEU 100 HG -0.27 0.06 -0.00 -0.04 1.64 1.39 1xcfA1 LEU 100 HD13 -0.47 -0.00 -0.15 -0.04 0.93 0.26 1xcfA1 LEU 100 HD23 -0.23 -0.01 -0.24 -0.04 0.89 0.38 1xcfA1 MET 101 H -0.23 0.56 0.32 -0.55 8.47 8.58 1xcfA1 MET 101 HA -0.13 0.19 0.59 -0.75 4.52 4.42 1xcfA1 MET 101 HB2 -0.07 -0.05 0.13 -0.04 2.15 2.12 1xcfA1 MET 101 HB3 0.05 0.11 0.16 -0.04 2.03 2.31 1xcfA1 MET 101 HG2 0.16 0.06 -0.17 -0.04 2.63 2.65 1xcfA1 MET 101 HG3 0.03 -0.07 -0.53 -0.04 2.56 1.95 1xcfA1 MET 101 HE3 -0.72 0.02 -0.21 -0.04 2.10 1.15 1xcfA1 TYR 102 H 0.10 0.29 0.18 -0.55 8.29 8.31 1xcfA1 TYR 102 HA -0.15 0.08 1.00 -0.75 4.56 4.73 1xcfA1 TYR 102 HB2 0.15 0.06 0.11 -0.04 3.06 3.33 1xcfA1 TYR 102 HB3 -0.09 -0.04 0.09 -0.04 2.98 2.91 1xcfA1 TYR 102 HD2 -0.07 0.07 -0.06 -0.04 7.15 7.06 1xcfA1 TYR 102 HE2 -0.04 0.05 -0.13 -0.04 6.85 6.69 1xcfA1 ALA 103 H -0.08 0.17 0.11 -0.55 8.40 8.06 1xcfA1 ALA 103 HA -0.29 0.08 0.32 -0.75 4.34 3.69 1xcfA1 ALA 103 HB3 -0.12 0.05 0.04 -0.04 1.41 1.33 1xcfA1 ASN 104 H 0.17 0.09 -0.22 -0.55 8.53 8.02 1xcfA1 ASN 104 HA 0.31 0.08 0.33 -0.75 4.76 4.73 1xcfA1 ASN 104 HB2 0.18 0.08 0.04 -0.04 2.88 3.13 1xcfA1 ASN 104 HB3 0.29 0.01 0.08 -0.04 2.79 3.13 1xcfA1 ASN 104 HD21 0.15 0.04 -0.03 -0.04 7.03 7.15 1xcfA1 ASN 104 HD22 0.10 0.06 -0.28 -0.04 7.74 7.57 1xcfA1 LEU 105 H 0.05 0.31 -0.28 -0.55 8.37 7.91 1xcfA1 LEU 105 HA 0.02 0.08 0.44 -0.75 4.35 4.14 1xcfA1 LEU 105 HB2 0.05 -0.01 0.12 -0.04 1.64 1.76 1xcfA1 LEU 105 HB3 -0.13 0.12 0.13 -0.04 1.64 1.71 1xcfA1 LEU 105 HG -0.07 0.02 -0.26 -0.04 1.64 1.30 1xcfA1 LEU 105 HD13 0.09 0.00 0.04 -0.04 0.93 1.01 1xcfA1 LEU 105 HD23 0.14 0.01 -0.02 -0.04 0.89 0.99 1xcfA1 VAL 106 H -0.28 0.20 -0.14 -0.55 8.24 7.47 1xcfA1 VAL 106 HA -0.48 0.09 0.34 -0.75 4.13 3.33 1xcfA1 VAL 106 HB -0.32 0.04 0.03 -0.04 2.12 1.83 1xcfA1 VAL 106 HG13 -0.10 -0.02 -0.08 -0.04 0.97 0.73 1xcfA1 VAL 106 HG23 -0.58 0.01 -0.06 -0.04 0.95 0.28 1xcfA1 PHE 107 H -0.10 0.57 -0.10 -0.55 8.34 8.16 1xcfA1 PHE 107 HA 0.02 -0.06 0.34 -0.75 4.62 4.16 1xcfA1 PHE 107 HB2 0.04 0.07 0.05 -0.04 3.15 3.27 1xcfA1 PHE 107 HB3 0.03 0.01 -0.03 -0.04 3.06 3.03 1xcfA1 PHE 107 HD2 0.05 -0.05 -0.11 -0.04 7.28 7.13 1xcfA1 PHE 107 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 1xcfA1 PHE 107 HZ 0.19 0.03 -0.01 -0.04 7.32 7.48 1xcfA1 ASN 108 H 0.10 0.31 -0.52 -0.55 8.53 7.87 1xcfA1 ASN 108 HA 0.08 -0.01 0.32 -0.75 4.76 4.39 1xcfA1 ASN 108 HB2 0.05 0.05 0.18 -0.04 2.88 3.12 1xcfA1 ASN 108 HB3 0.04 0.14 0.10 -0.04 2.79 3.02 1xcfA1 ASN 108 HD21 0.02 -0.04 0.03 -0.04 7.03 7.00 1xcfA1 ASN 108 HD22 0.04 -0.01 0.07 -0.04 7.74 7.80 1xcfA1 LYS 109 H 0.06 0.26 -0.29 -0.55 8.42 7.89 1xcfA1 LYS 109 HA 0.04 0.20 0.84 -0.75 4.32 4.64 1xcfA1 LYS 109 HB2 0.02 0.02 -0.02 -0.04 1.87 1.85 1xcfA1 LYS 109 HB3 0.01 -0.03 0.16 -0.04 1.79 1.88 1xcfA1 LYS 109 HG2 0.01 0.10 -0.05 -0.04 1.46 1.48 1xcfA1 LYS 109 HG3 0.02 -0.08 -0.46 -0.04 1.46 0.89 1xcfA1 LYS 109 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 1xcfA1 LYS 109 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1xcfA1 LYS 109 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1xcfA1 LYS 109 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1xcfA1 GLY 110 H 0.10 0.23 -0.13 -0.55 8.43 8.08 1xcfA1 GLY 110 HA2 0.09 -0.03 0.39 -0.51 4.01 3.95 1xcfA1 GLY 110 HA3 0.06 0.16 0.84 -0.51 4.01 4.55 1xcfA1 ILE 111 H 0.06 0.14 0.12 -0.55 8.25 8.02 1xcfA1 ILE 111 HA 0.09 0.10 0.40 -0.75 4.18 4.01 1xcfA1 ILE 111 HB -0.03 -0.03 0.13 -0.04 1.89 1.92 1xcfA1 ILE 111 HG12 -0.34 -0.01 -0.08 -0.04 1.49 1.02 1xcfA1 ILE 111 HG13 -0.03 -0.03 0.02 -0.04 1.21 1.14 1xcfA1 ILE 111 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 1xcfA1 ILE 111 HD13 -0.55 0.01 -0.06 -0.04 0.88 0.24 1xcfA1 ASP 112 H 0.08 0.10 0.02 -0.55 8.40 8.05 1xcfA1 ASP 112 HA 0.23 0.13 0.34 -0.75 4.63 4.57 1xcfA1 ASP 112 HB2 0.09 -0.00 0.11 -0.04 2.71 2.87 1xcfA1 ASP 112 HB3 0.09 -0.02 0.03 -0.04 2.70 2.77 1xcfA1 GLU 113 H 0.07 0.02 -0.42 -0.55 8.60 7.73 1xcfA1 GLU 113 HA -0.03 0.06 0.37 -0.75 4.29 3.93 1xcfA1 GLU 113 HB2 0.04 0.18 -0.05 -0.04 2.09 2.22 1xcfA1 GLU 113 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 1xcfA1 GLU 113 HG2 0.01 0.08 0.08 -0.04 2.34 2.47 1xcfA1 GLU 113 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1xcfA1 PHE 114 H 0.16 0.48 -0.25 -0.55 8.34 8.18 1xcfA1 PHE 114 HA -0.17 0.02 0.41 -0.75 4.62 4.13 1xcfA1 PHE 114 HB2 -0.10 0.10 0.13 -0.04 3.15 3.24 1xcfA1 PHE 114 HB3 -0.15 0.09 0.17 -0.04 3.06 3.13 1xcfA1 PHE 114 HD2 -0.56 0.04 -0.15 -0.04 7.28 6.58 1xcfA1 PHE 114 HE2 -0.10 -0.00 -0.15 -0.04 7.38 7.09 1xcfA1 PHE 114 HZ 0.08 -0.01 -0.14 -0.04 7.32 7.21 1xcfA1 TYR 115 H 0.23 0.48 -0.10 -0.55 8.29 8.35 1xcfA1 TYR 115 HA -0.10 0.01 0.38 -0.75 4.56 4.09 1xcfA1 TYR 115 HB2 0.09 0.05 0.00 -0.04 3.06 3.16 1xcfA1 TYR 115 HB3 0.11 0.14 -0.11 -0.04 2.98 3.07 1xcfA1 TYR 115 HD2 0.14 0.14 -0.09 -0.04 7.15 7.31 1xcfA1 TYR 115 HE2 0.19 -0.06 -0.07 -0.04 6.85 6.87 1xcfA1 ALA 116 H -0.27 0.39 -0.34 -0.55 8.40 7.63 1xcfA1 ALA 116 HA -0.54 0.11 0.46 -0.75 4.34 3.61 1xcfA1 ALA 116 HB3 -0.25 0.02 0.08 -0.04 1.41 1.22 1xcfA1 ARG 117 H -0.22 0.45 -0.20 -0.55 8.46 7.93 1xcfA1 ARG 117 HA -0.10 0.01 0.42 -0.75 4.34 3.92 1xcfA1 ARG 117 HB2 -0.26 0.06 0.13 -0.04 1.90 1.79 1xcfA1 ARG 117 HB3 -0.46 0.14 0.13 -0.04 1.80 1.58 1xcfA1 ARG 117 HG2 -0.21 -0.02 -0.12 -0.04 1.67 1.28 1xcfA1 ARG 117 HG3 -0.17 -0.02 0.03 -0.04 1.67 1.47 1xcfA1 ARG 117 HD2 -0.39 0.01 -0.03 -0.04 3.22 2.77 1xcfA1 ARG 117 HD3 -1.19 -0.01 -0.05 -0.04 3.22 1.93 1xcfA1 CYS 118 H -0.24 0.40 -0.19 -0.55 8.50 7.93 1xcfA1 CYS 118 HA 0.03 -0.04 0.40 -0.75 4.58 4.21 1xcfA1 CYS 118 HB2 -0.07 0.16 0.08 -0.04 2.97 3.10 1xcfA1 CYS 118 HB3 -0.04 0.02 -0.08 -0.04 2.97 2.83 1xcfA1 GLU 119 H -0.03 0.51 -0.18 -0.55 8.60 8.35 1xcfA1 GLU 119 HA 0.04 0.15 0.40 -0.75 4.29 4.13 1xcfA1 GLU 119 HB2 0.11 0.26 0.19 -0.04 2.09 2.61 1xcfA1 GLU 119 HB3 0.02 -0.02 0.22 -0.04 1.99 2.17 1xcfA1 GLU 119 HG2 0.05 -0.09 -0.25 -0.04 2.34 2.01 1xcfA1 GLU 119 HG3 0.07 0.04 0.03 -0.04 2.34 2.43 1xcfA1 LYS 120 H -0.02 0.47 -0.19 -0.55 8.42 8.12 1xcfA1 LYS 120 HA 0.01 0.01 0.38 -0.75 4.32 3.96 1xcfA1 LYS 120 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 1xcfA1 LYS 120 HB3 -0.00 0.07 0.18 -0.04 1.79 1.99 1xcfA1 LYS 120 HG2 0.01 0.02 -0.20 -0.04 1.46 1.25 1xcfA1 LYS 120 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1xcfA1 LYS 120 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1xcfA1 LYS 120 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.54 1xcfA1 LYS 120 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1xcfA1 LYS 120 HE3 -0.04 0.07 -0.06 -0.04 2.99 2.93 1xcfA1 VAL 121 H 0.03 0.48 -0.11 -0.55 8.24 8.09 1xcfA1 VAL 121 HA 0.01 0.03 0.49 -0.75 4.13 3.91 1xcfA1 VAL 121 HB -0.01 -0.09 -0.02 -0.04 2.12 1.96 1xcfA1 VAL 121 HG13 0.14 -0.00 0.02 -0.04 0.97 1.09 1xcfA1 VAL 121 HG23 -0.05 0.03 -0.03 -0.04 0.95 0.86 1xcfA1 GLY 122 H 0.00 0.35 -0.38 -0.55 8.43 7.85 1xcfA1 GLY 122 HA2 0.00 0.11 0.25 -0.51 4.01 3.86 1xcfA1 GLY 122 HA3 -0.01 0.10 0.72 -0.51 4.01 4.31 1xcfA1 VAL 123 H -0.02 0.47 0.09 -0.55 8.24 8.23 1xcfA1 VAL 123 HA -0.03 0.03 0.52 -0.75 4.13 3.89 1xcfA1 VAL 123 HB -0.03 -0.02 0.03 -0.04 2.12 2.06 1xcfA1 VAL 123 HG13 0.01 -0.05 -0.15 -0.04 0.97 0.74 1xcfA1 VAL 123 HG23 -0.18 -0.02 -0.07 -0.04 0.95 0.64 1xcfA1 ASP 124 H 0.03 0.47 0.42 -0.55 8.40 8.77 1xcfA1 ASP 124 HA 0.08 0.28 0.79 -0.75 4.63 5.02 1xcfA1 ASP 124 HB2 -0.03 -0.02 0.13 -0.04 2.71 2.75 1xcfA1 ASP 124 HB3 0.02 -0.13 0.10 -0.04 2.70 2.65 1xcfA1 SER 125 H 0.18 0.31 0.29 -0.55 8.46 8.69 1xcfA1 SER 125 HA 0.15 0.21 0.75 -0.75 4.49 4.84 1xcfA1 SER 125 HB2 -0.01 0.11 0.04 -0.04 3.95 4.05 1xcfA1 SER 125 HB3 0.32 0.02 -0.19 -0.04 3.93 4.04 1xcfA1 VAL 126 H 0.06 0.70 0.27 -0.55 8.24 8.72 1xcfA1 VAL 126 HA 0.06 0.17 0.94 -0.75 4.13 4.55 1xcfA1 VAL 126 HB 0.31 0.05 -0.02 -0.04 2.12 2.41 1xcfA1 VAL 126 HG13 0.06 -0.05 -0.31 -0.04 0.97 0.64 1xcfA1 VAL 126 HG23 0.09 0.00 -0.26 -0.04 0.95 0.74 1xcfA1 LEU 127 H -0.05 0.72 0.28 -0.55 8.37 8.77 1xcfA1 LEU 127 HA -0.24 0.27 0.92 -0.75 4.35 4.55 1xcfA1 LEU 127 HB2 -0.14 0.04 -0.06 -0.04 1.64 1.44 1xcfA1 LEU 127 HB3 -0.20 -0.11 0.18 -0.04 1.64 1.47 1xcfA1 LEU 127 HG -0.26 0.09 -0.25 -0.04 1.64 1.18 1xcfA1 LEU 127 HD13 -0.45 -0.01 -0.19 -0.04 0.93 0.25 1xcfA1 LEU 127 HD23 -0.31 -0.02 -0.35 -0.04 0.89 0.17 1xcfA1 VAL 128 H -0.29 0.32 0.05 -0.55 8.24 7.77 1xcfA1 VAL 128 HA -0.34 0.18 0.74 -0.75 4.13 3.96 1xcfA1 VAL 128 HB -0.52 0.06 0.18 -0.04 2.12 1.80 1xcfA1 VAL 128 HG13 -0.56 -0.05 -0.13 -0.04 0.97 0.19 1xcfA1 VAL 128 HG23 -0.27 0.03 -0.12 -0.04 0.95 0.56 1xcfA1 ALA 129 H -0.48 0.51 0.21 -0.55 8.40 8.09 1xcfA1 ALA 129 HA -0.29 0.10 0.26 -0.75 4.34 3.65 1xcfA1 ALA 129 HB3 -0.59 -0.00 -0.00 -0.04 1.41 0.77 1xcfA1 ASP 130 H -0.22 -0.03 -0.11 -0.55 8.40 7.49 1xcfA1 ASP 130 HA -0.06 0.29 0.82 -0.75 4.63 4.93 1xcfA1 ASP 130 HB2 -0.04 0.06 0.20 -0.04 2.71 2.89 1xcfA1 ASP 130 HB3 0.09 0.02 0.04 -0.04 2.70 2.81 1xcfA1 VAL 131 H -0.22 0.44 -0.34 -0.55 8.24 7.58 1xcfA1 VAL 131 HA -0.09 0.18 0.93 -0.75 4.13 4.39 1xcfA1 VAL 131 HB -0.39 0.10 0.11 -0.04 2.12 1.91 1xcfA1 VAL 131 HG13 -0.13 0.04 -0.23 -0.04 0.97 0.60 1xcfA1 VAL 131 HG23 -0.72 -0.06 -0.08 -0.04 0.95 0.05 1xcfA1 PRO 132 HA 0.02 0.13 0.52 -0.51 4.44 4.60 1xcfA1 PRO 132 HB2 0.03 -0.09 0.06 -0.04 2.28 2.24 1xcfA1 PRO 132 HB3 0.01 0.10 0.10 -0.04 2.02 2.20 1xcfA1 PRO 132 HG2 0.04 -0.13 0.07 -0.04 2.03 1.97 1xcfA1 PRO 132 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 1xcfA1 PRO 132 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 1xcfA1 PRO 132 HD3 -0.01 0.24 0.12 -0.04 3.65 3.96 1xcfA1 VAL 133 H 0.08 0.19 0.19 -0.55 8.24 8.16 1xcfA1 VAL 133 HA 0.28 0.13 0.35 -0.75 4.13 4.14 1xcfA1 VAL 133 HB 0.07 -0.05 0.10 -0.04 2.12 2.20 1xcfA1 VAL 133 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 1xcfA1 VAL 133 HG23 0.19 0.02 0.12 -0.04 0.95 1.25 1xcfA1 GLU 134 H 0.07 0.04 -0.28 -0.55 8.60 7.88 1xcfA1 GLU 134 HA 0.07 0.12 0.39 -0.75 4.29 4.12 1xcfA1 GLU 134 HB2 0.04 -0.02 0.01 -0.04 2.09 2.09 1xcfA1 GLU 134 HB3 0.04 0.04 0.04 -0.04 1.99 2.08 1xcfA1 GLU 134 HG2 0.03 0.04 0.02 -0.04 2.34 2.38 1xcfA1 GLU 134 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 1xcfA1 GLU 135 H 0.08 0.42 -0.36 -0.55 8.60 8.19 1xcfA1 GLU 135 HA 0.08 0.19 0.89 -0.75 4.29 4.70 1xcfA1 GLU 135 HB2 0.10 0.05 0.07 -0.04 2.09 2.27 1xcfA1 GLU 135 HB3 0.13 -0.03 0.18 -0.04 1.99 2.24 1xcfA1 GLU 135 HG2 0.06 0.06 -0.10 -0.04 2.34 2.32 1xcfA1 GLU 135 HG3 0.06 -0.12 -0.16 -0.04 2.34 2.08 1xcfA1 SER 136 H 0.12 0.44 -0.30 -0.55 8.46 8.17 1xcfA1 SER 136 HA 0.28 0.08 0.58 -0.75 4.49 4.68 1xcfA1 SER 136 HB2 0.21 -0.06 0.07 -0.04 3.95 4.13 1xcfA1 SER 136 HB3 0.21 0.07 -0.03 -0.04 3.93 4.14 1xcfA1 ALA 137 H 0.04 0.16 -0.22 -0.55 8.40 7.83 1xcfA1 ALA 137 HA -0.09 0.07 0.26 -0.75 4.34 3.82 1xcfA1 ALA 137 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 1xcfA1 PRO 138 HA -0.10 0.08 0.47 -0.51 4.44 4.39 1xcfA1 PRO 138 HB2 -0.32 -0.02 -0.01 -0.04 2.28 1.89 1xcfA1 PRO 138 HB3 -0.11 0.03 0.08 -0.04 2.02 1.99 1xcfA1 PRO 138 HG2 -0.27 0.01 0.02 -0.04 2.03 1.75 1xcfA1 PRO 138 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 1xcfA1 PRO 138 HD2 0.08 0.13 -0.31 -0.04 3.68 3.55 1xcfA1 PRO 138 HD3 -0.00 0.11 0.03 -0.04 3.65 3.74 1xcfA1 PHE 139 H 0.08 0.28 -0.19 -0.55 8.34 7.96 1xcfA1 PHE 139 HA -0.02 0.01 0.47 -0.75 4.62 4.33 1xcfA1 PHE 139 HB2 -0.04 0.15 0.15 -0.04 3.15 3.37 1xcfA1 PHE 139 HB3 0.08 -0.01 0.01 -0.04 3.06 3.09 1xcfA1 PHE 139 HD2 0.04 0.07 0.04 -0.04 7.28 7.39 1xcfA1 PHE 139 HE2 -0.22 0.02 0.00 -0.04 7.38 7.14 1xcfA1 PHE 139 HZ -0.52 -0.03 -0.01 -0.04 7.32 6.71 1xcfA1 ARG 140 H 0.08 0.62 0.01 -0.55 8.46 8.62 1xcfA1 ARG 140 HA -0.06 0.07 0.41 -0.75 4.34 4.01 1xcfA1 ARG 140 HB2 0.10 0.13 0.07 -0.04 1.90 2.17 1xcfA1 ARG 140 HB3 0.20 -0.04 0.03 -0.04 1.80 1.95 1xcfA1 ARG 140 HG2 -0.03 -0.03 -0.16 -0.04 1.67 1.41 1xcfA1 ARG 140 HG3 -0.08 0.05 -0.10 -0.04 1.67 1.49 1xcfA1 ARG 140 HD2 -0.15 0.14 -0.03 -0.04 3.22 3.14 1xcfA1 ARG 140 HD3 -0.25 -0.05 -0.10 -0.04 3.22 2.78 1xcfA1 GLN 141 H -0.08 0.47 -0.25 -0.55 8.47 8.06 1xcfA1 GLN 141 HA -0.07 0.11 0.56 -0.75 4.36 4.20 1xcfA1 GLN 141 HB2 -0.08 0.04 0.12 -0.04 2.15 2.19 1xcfA1 GLN 141 HB3 -0.07 -0.04 0.03 -0.04 2.02 1.90 1xcfA1 GLN 141 HG2 -0.06 0.01 0.01 -0.04 2.40 2.32 1xcfA1 GLN 141 HG3 -0.08 -0.01 0.00 -0.04 2.39 2.27 1xcfA1 GLN 141 HE21 -0.06 -0.06 -0.04 -0.04 6.97 6.78 1xcfA1 GLN 141 HE22 -0.09 0.03 -0.02 -0.04 7.69 7.58 1xcfA1 ALA 142 H -0.20 0.39 -0.20 -0.55 8.40 7.85 1xcfA1 ALA 142 HA -0.06 0.02 0.42 -0.75 4.34 3.96 1xcfA1 ALA 142 HB3 -0.17 0.01 0.04 -0.04 1.41 1.25 1xcfA1 ALA 143 H -0.50 0.43 -0.26 -0.55 8.40 7.52 1xcfA1 ALA 143 HA -0.18 -0.02 0.34 -0.75 4.34 3.73 1xcfA1 ALA 143 HB3 -0.16 0.08 0.01 -0.04 1.41 1.31 1xcfA1 LEU 144 H -0.09 0.48 -0.07 -0.55 8.37 8.15 1xcfA1 LEU 144 HA 0.00 0.08 0.39 -0.75 4.35 4.07 1xcfA1 LEU 144 HB2 -0.05 0.01 0.18 -0.04 1.64 1.74 1xcfA1 LEU 144 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.56 1xcfA1 LEU 144 HG -0.01 0.21 0.17 -0.04 1.64 1.97 1xcfA1 LEU 144 HD13 0.00 -0.03 0.02 -0.04 0.93 0.89 1xcfA1 LEU 144 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 1xcfA1 ARG 145 H -0.11 0.45 -0.30 -0.55 8.46 7.96 1xcfA1 ARG 145 HA -0.12 0.02 0.46 -0.75 4.34 3.94 1xcfA1 ARG 145 HB2 -0.27 0.06 0.11 -0.04 1.90 1.76 1xcfA1 ARG 145 HB3 -0.32 -0.09 0.08 -0.04 1.80 1.42 1xcfA1 ARG 145 HG2 -0.10 -0.05 0.04 -0.04 1.67 1.52 1xcfA1 ARG 145 HG3 -0.10 0.35 0.10 -0.04 1.67 1.98 1xcfA1 ARG 145 HD2 -0.11 -0.03 0.01 -0.04 3.22 3.05 1xcfA1 ARG 145 HD3 -0.07 -0.06 -0.02 -0.04 3.22 3.03 1xcfA1 HIS 146 H 0.00 0.40 -0.48 -0.55 8.41 7.79 1xcfA1 HIS 146 HA 0.03 0.16 0.93 -0.75 4.63 5.00 1xcfA1 HIS 146 HB2 0.10 0.05 0.02 -0.04 3.26 3.39 1xcfA1 HIS 146 HB3 0.07 0.00 0.10 -0.04 3.20 3.34 1xcfA1 HIS 146 HD2 0.07 0.10 -0.03 -0.04 6.97 7.06 1xcfA1 HIS 146 HE1 0.03 -0.07 -0.04 -0.04 7.75 7.62 1xcfA1 ASN 147 H 0.03 0.30 -0.24 -0.55 8.53 8.07 1xcfA1 ASN 147 HA 0.05 -0.00 0.30 -0.75 4.76 4.36 1xcfA1 ASN 147 HB2 0.07 0.15 0.01 -0.04 2.88 3.07 1xcfA1 ASN 147 HB3 0.06 0.04 0.21 -0.04 2.79 3.05 1xcfA1 ASN 147 HD21 0.03 -0.07 -0.07 -0.04 7.03 6.87 1xcfA1 ASN 147 HD22 0.06 0.05 -0.18 -0.04 7.74 7.63 1xcfA1 VAL 148 H 0.10 0.54 -0.15 -0.55 8.24 8.19 1xcfA1 VAL 148 HA 0.13 0.30 0.81 -0.75 4.13 4.61 1xcfA1 VAL 148 HB 0.24 -0.12 -0.03 -0.04 2.12 2.17 1xcfA1 VAL 148 HG13 0.21 -0.02 -0.41 -0.04 0.97 0.71 1xcfA1 VAL 148 HG23 0.17 0.09 -0.21 -0.04 0.95 0.96 1xcfA1 ALA 149 H 0.14 0.66 0.25 -0.55 8.40 8.91 1xcfA1 ALA 149 HA 0.07 0.16 0.52 -0.75 4.34 4.33 1xcfA1 ALA 149 HB3 0.08 -0.00 -0.07 -0.04 1.41 1.38 1xcfA1 PRO 150 HA -0.06 0.09 0.74 -0.51 4.44 4.70 1xcfA1 PRO 150 HB2 -0.11 -0.04 0.01 -0.04 2.28 2.10 1xcfA1 PRO 150 HB3 -0.04 -0.05 0.12 -0.04 2.02 2.01 1xcfA1 PRO 150 HG2 0.19 0.12 0.24 -0.04 2.03 2.54 1xcfA1 PRO 150 HG3 0.09 0.07 0.17 -0.04 2.03 2.32 1xcfA1 PRO 150 HD2 0.06 0.06 0.26 -0.04 3.68 4.01 1xcfA1 PRO 150 HD3 0.03 0.30 0.22 -0.04 3.65 4.16 1xcfA1 ILE 151 H -0.26 0.55 0.36 -0.55 8.25 8.35 1xcfA1 ILE 151 HA -0.27 0.28 0.96 -0.75 4.18 4.39 1xcfA1 ILE 151 HB -0.28 -0.14 -0.06 -0.04 1.89 1.37 1xcfA1 ILE 151 HG12 -0.23 0.03 -0.18 -0.04 1.49 1.07 1xcfA1 ILE 151 HG13 -0.39 -0.09 -0.22 -0.04 1.21 0.47 1xcfA1 ILE 151 HG23 -0.40 0.03 -0.19 -0.04 0.93 0.33 1xcfA1 ILE 151 HD13 -0.92 0.07 -0.11 -0.04 0.88 -0.12 1xcfA1 PHE 152 H 0.02 0.29 0.25 -0.55 8.34 8.35 1xcfA1 PHE 152 HA -0.06 0.13 0.93 -0.75 4.62 4.86 1xcfA1 PHE 152 HB2 -0.02 0.07 0.07 -0.04 3.15 3.23 1xcfA1 PHE 152 HB3 -0.00 0.00 -0.02 -0.04 3.06 3.00 1xcfA1 PHE 152 HD2 0.00 0.00 -0.05 -0.04 7.28 7.19 1xcfA1 PHE 152 HE2 0.04 0.11 -0.23 -0.04 7.38 7.25 1xcfA1 PHE 152 HZ -0.03 -0.04 -0.11 -0.04 7.32 7.10 1xcfA1 ILE 153 H 0.10 0.13 0.15 -0.55 8.25 8.08 1xcfA1 ILE 153 HA 0.21 0.30 0.76 -0.75 4.18 4.69 1xcfA1 ILE 153 HB 0.03 -0.04 0.12 -0.04 1.89 1.96 1xcfA1 ILE 153 HG12 -0.15 0.02 -0.13 -0.04 1.49 1.18 1xcfA1 ILE 153 HG13 -0.12 -0.05 -0.14 -0.04 1.21 0.86 1xcfA1 ILE 153 HG23 0.13 -0.01 -0.23 -0.04 0.93 0.78 1xcfA1 ILE 153 HD13 -0.16 -0.01 -0.04 -0.04 0.88 0.63 1xcfA1 CYS 154 H 0.11 0.87 0.37 -0.55 8.50 9.30 1xcfA1 CYS 154 HA 0.03 0.14 0.92 -0.75 4.58 4.92 1xcfA1 CYS 154 HB2 0.03 0.01 -0.11 -0.04 2.97 2.85 1xcfA1 CYS 154 HB3 0.01 -0.01 0.06 -0.04 2.97 2.98 1xcfA1 PRO 155 HA -0.00 0.15 0.51 -0.51 4.44 4.59 1xcfA1 PRO 155 HB2 -0.00 -0.05 -0.03 -0.04 2.28 2.16 1xcfA1 PRO 155 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1xcfA1 PRO 155 HG2 -0.01 -0.05 -0.06 -0.04 2.03 1.88 1xcfA1 PRO 155 HG3 0.00 0.02 0.02 -0.04 2.03 2.02 1xcfA1 PRO 155 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 1xcfA1 PRO 155 HD3 0.02 0.20 0.06 -0.04 3.65 3.89 1xcfA1 PRO 156 HA -0.04 0.14 0.42 -0.51 4.44 4.45 1xcfA1 PRO 156 HB2 -0.02 -0.05 -0.10 -0.04 2.28 2.08 1xcfA1 PRO 156 HB3 -0.02 0.03 0.00 -0.04 2.02 1.98 1xcfA1 PRO 156 HG2 -0.02 0.15 0.02 -0.04 2.03 2.14 1xcfA1 PRO 156 HG3 -0.04 0.16 -0.05 -0.04 2.03 2.06 1xcfA1 PRO 156 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 1xcfA1 PRO 156 HD3 -0.01 0.13 0.18 -0.04 3.65 3.90 1xcfA1 ASN 157 H -0.01 0.09 -0.24 -0.55 8.53 7.83 1xcfA1 ASN 157 HA -0.02 0.22 0.77 -0.75 4.76 4.97 1xcfA1 ASN 157 HB2 -0.01 0.07 0.06 -0.04 2.88 2.97 1xcfA1 ASN 157 HB3 -0.01 -0.02 -0.41 -0.04 2.79 2.32 1xcfA1 ASN 157 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.02 1xcfA1 ASN 157 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 1xcfA1 ALA 158 H -0.03 0.39 -0.49 -0.55 8.40 7.72 1xcfA1 ALA 158 HA -0.02 -0.06 0.50 -0.75 4.34 4.00 1xcfA1 ALA 158 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1xcfA1 ASP 159 H -0.03 0.02 0.20 -0.55 8.40 8.04 1xcfA1 ASP 159 HA -0.02 0.21 0.44 -0.75 4.63 4.51 1xcfA1 ASP 159 HB2 -0.02 -0.08 0.20 -0.04 2.71 2.77 1xcfA1 ASP 159 HB3 -0.02 0.15 0.16 -0.04 2.70 2.95 1xcfA1 ASP 160 H -0.02 0.16 0.15 -0.55 8.40 8.15 1xcfA1 ASP 160 HA 0.00 0.19 0.37 -0.75 4.63 4.44 1xcfA1 ASP 160 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 1xcfA1 ASP 160 HB3 -0.03 -0.05 0.09 -0.04 2.70 2.67 1xcfA1 ASP 161 H -0.06 0.05 -0.13 -0.55 8.40 7.71 1xcfA1 ASP 161 HA -0.14 0.15 0.40 -0.75 4.63 4.29 1xcfA1 ASP 161 HB2 -0.06 -0.08 0.10 -0.04 2.71 2.63 1xcfA1 ASP 161 HB3 -0.08 0.06 -0.04 -0.04 2.70 2.60 1xcfA1 LEU 162 H -0.07 0.05 -0.16 -0.55 8.37 7.65 1xcfA1 LEU 162 HA -0.09 0.03 0.36 -0.75 4.35 3.89 1xcfA1 LEU 162 HB2 -0.04 -0.06 0.12 -0.04 1.64 1.62 1xcfA1 LEU 162 HB3 -0.04 0.11 0.04 -0.04 1.64 1.71 1xcfA1 LEU 162 HG -0.04 0.07 -0.12 -0.04 1.64 1.52 1xcfA1 LEU 162 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.92 1xcfA1 LEU 162 HD23 -0.01 0.01 0.06 -0.04 0.89 0.91 1xcfA1 LEU 163 H -0.07 0.39 -0.41 -0.55 8.37 7.73 1xcfA1 LEU 163 HA -0.04 0.02 0.34 -0.75 4.35 3.91 1xcfA1 LEU 163 HB2 0.02 0.11 0.04 -0.04 1.64 1.77 1xcfA1 LEU 163 HB3 0.15 0.02 -0.08 -0.04 1.64 1.68 1xcfA1 LEU 163 HG -0.03 0.16 -0.12 -0.04 1.64 1.62 1xcfA1 LEU 163 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1xcfA1 LEU 163 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.77 1xcfA1 ARG 164 H -0.24 0.40 -0.19 -0.55 8.46 7.87 1xcfA1 ARG 164 HA -0.34 0.12 0.46 -0.75 4.34 3.82 1xcfA1 ARG 164 HB2 -0.29 0.05 0.18 -0.04 1.90 1.81 1xcfA1 ARG 164 HB3 -0.32 -0.02 0.03 -0.04 1.80 1.44 1xcfA1 ARG 164 HG2 -1.01 0.03 0.02 -0.04 1.67 0.66 1xcfA1 ARG 164 HG3 -0.73 0.17 0.08 -0.04 1.67 1.15 1xcfA1 ARG 164 HD2 -0.25 -0.10 -0.06 -0.04 3.22 2.76 1xcfA1 ARG 164 HD3 -0.28 -0.01 -0.02 -0.04 3.22 2.87 1xcfA1 GLN 165 H -0.24 0.44 -0.13 -0.55 8.47 8.00 1xcfA1 GLN 165 HA -0.58 0.06 0.46 -0.75 4.36 3.55 1xcfA1 GLN 165 HB2 -0.23 0.06 0.11 -0.04 2.15 2.04 1xcfA1 GLN 165 HB3 -0.28 0.01 0.05 -0.04 2.02 1.76 1xcfA1 GLN 165 HG2 -0.65 0.01 -0.03 -0.04 2.40 1.69 1xcfA1 GLN 165 HG3 -0.38 0.01 0.01 -0.04 2.39 1.99 1xcfA1 GLN 165 HE21 0.05 -0.06 -0.05 -0.04 6.97 6.86 1xcfA1 GLN 165 HE22 0.12 0.04 -0.04 -0.04 7.69 7.77 1xcfA1 ILE 166 H -0.22 0.76 0.05 -0.55 8.25 8.29 1xcfA1 ILE 166 HA -0.40 -0.05 0.39 -0.75 4.18 3.37 1xcfA1 ILE 166 HB -0.08 0.09 0.08 -0.04 1.89 1.94 1xcfA1 ILE 166 HG12 -0.06 -0.09 -0.03 -0.04 1.49 1.27 1xcfA1 ILE 166 HG13 -0.11 0.05 0.07 -0.04 1.21 1.17 1xcfA1 ILE 166 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 1xcfA1 ILE 166 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.70 1xcfA1 ALA 167 H -0.13 0.48 -0.30 -0.55 8.40 7.90 1xcfA1 ALA 167 HA -0.04 -0.08 0.38 -0.75 4.34 3.85 1xcfA1 ALA 167 HB3 0.01 0.06 0.00 -0.04 1.41 1.43 1xcfA1 SER 168 H -0.27 0.17 -0.45 -0.55 8.46 7.37 1xcfA1 SER 168 HA -0.08 0.13 0.54 -0.75 4.49 4.32 1xcfA1 SER 168 HB2 -0.21 0.03 0.13 -0.04 3.95 3.85 1xcfA1 SER 168 HB3 -0.53 -0.02 0.22 -0.04 3.93 3.56 1xcfA1 TYR 169 H -0.37 0.51 0.05 -0.55 8.29 7.92 1xcfA1 TYR 169 HA -0.07 0.10 0.63 -0.75 4.56 4.46 1xcfA1 TYR 169 HB2 -1.01 -0.02 0.06 -0.04 3.06 2.04 1xcfA1 TYR 169 HB3 -0.24 -0.09 -0.00 -0.04 2.98 2.60 1xcfA1 TYR 169 HD2 -0.32 0.03 -0.13 -0.04 7.15 6.69 1xcfA1 TYR 169 HE2 -0.09 -0.04 -0.05 -0.04 6.85 6.63 1xcfA1 GLY 170 H -0.05 0.42 -0.04 -0.55 8.43 8.21 1xcfA1 GLY 170 HA2 0.39 0.16 0.52 -0.51 4.01 4.57 1xcfA1 GLY 170 HA3 0.19 -0.06 0.35 -0.51 4.01 3.99 1xcfA1 ARG 171 H 0.03 0.50 0.33 -0.55 8.46 8.76 1xcfA1 ARG 171 HA 0.03 0.14 0.58 -0.75 4.34 4.35 1xcfA1 ARG 171 HB2 0.05 -0.09 0.05 -0.04 1.90 1.87 1xcfA1 ARG 171 HB3 0.06 -0.08 0.11 -0.04 1.80 1.85 1xcfA1 ARG 171 HG2 0.08 0.11 -0.61 -0.04 1.67 1.21 1xcfA1 ARG 171 HG3 0.06 -0.04 -0.04 -0.04 1.67 1.62 1xcfA1 ARG 171 HD2 0.06 -0.12 0.04 -0.04 3.22 3.15 1xcfA1 ARG 171 HD3 0.05 0.23 0.11 -0.04 3.22 3.57 1xcfA1 GLY 172 H 0.07 0.18 0.05 -0.55 8.43 8.18 1xcfA1 GLY 172 HA2 0.14 -0.08 0.36 -0.51 4.01 3.91 1xcfA1 GLY 172 HA3 -0.21 0.09 0.50 -0.51 4.01 3.87 1xcfA1 PHE 173 H -0.40 0.59 0.06 -0.55 8.34 8.04 1xcfA1 PHE 173 HA -0.09 0.13 0.16 -0.75 4.62 4.07 1xcfA1 PHE 173 HB2 0.03 0.22 -0.02 -0.04 3.15 3.33 1xcfA1 PHE 173 HB3 0.12 0.04 -0.24 -0.04 3.06 2.94 1xcfA1 PHE 173 HD2 -0.42 0.04 -0.51 -0.04 7.28 6.36 1xcfA1 PHE 173 HE2 0.06 -0.06 -0.25 -0.04 7.38 7.09 1xcfA1 PHE 173 HZ 0.05 -0.07 -0.24 -0.04 7.32 7.03 1xcfA1 THR 174 H 0.15 0.64 -0.19 -0.55 8.28 8.32 1xcfA1 THR 174 HA 0.00 0.10 0.83 -0.75 4.39 4.57 1xcfA1 THR 174 HB 0.03 -0.05 -0.09 -0.04 4.32 4.18 1xcfA1 THR 174 HG23 0.04 -0.02 -0.22 -0.04 1.22 0.98 1xcfA1 TYR 175 H 0.16 0.45 0.17 -0.55 8.29 8.51 1xcfA1 TYR 175 HA 0.20 0.18 0.71 -0.75 4.56 4.89 1xcfA1 TYR 175 HB2 0.18 0.00 -0.11 -0.04 3.06 3.09 1xcfA1 TYR 175 HB3 0.01 0.00 -0.02 -0.04 2.98 2.94 1xcfA1 TYR 175 HD2 0.09 -0.05 -0.29 -0.04 7.15 6.86 1xcfA1 TYR 175 HE2 -0.07 -0.07 -0.18 -0.04 6.85 6.49 1xcfA1 LEU 176 H -0.30 0.71 0.31 -0.55 8.37 8.54 1xcfA1 LEU 176 HA -0.07 0.15 0.75 -0.75 4.35 4.42 1xcfA1 LEU 176 HB2 -0.22 0.04 0.14 -0.04 1.64 1.56 1xcfA1 LEU 176 HB3 -0.18 0.05 -0.00 -0.04 1.64 1.47 1xcfA1 LEU 176 HG -0.07 0.04 -0.07 -0.04 1.64 1.50 1xcfA1 LEU 176 HD13 -0.03 0.02 -0.24 -0.04 0.93 0.64 1xcfA1 LEU 176 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 1xcfA1 LEU 177 H -0.01 0.56 0.17 -0.55 8.37 8.54 1xcfA1 LEU 177 HA 0.13 -0.06 0.31 -0.75 4.35 3.97 1xcfA1 LEU 177 HB2 0.08 -0.06 -0.10 -0.04 1.64 1.52 1xcfA1 LEU 177 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 1xcfA1 LEU 177 HG 0.01 0.27 -0.09 -0.04 1.64 1.79 1xcfA1 LEU 177 HD13 0.08 -0.04 -0.02 -0.04 0.93 0.91 1xcfA1 LEU 177 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1xcfA1 SER 178 H -0.01 -0.01 0.06 -0.55 8.46 7.95 1xcfA1 SER 178 HA -0.25 0.23 0.46 -0.75 4.49 4.17 1xcfA1 SER 178 HB2 -0.06 -0.03 -0.09 -0.04 3.95 3.73 1xcfA1 SER 178 HB3 -0.01 -0.05 -0.00 -0.04 3.93 3.83 1xcfA1 ARG 179 H -0.14 0.10 0.18 -0.55 8.46 8.05 1xcfA1 ARG 179 HA -0.04 0.08 0.39 -0.75 4.34 4.01 1xcfA1 ARG 179 HB2 -0.03 -0.03 0.23 -0.04 1.90 2.02 1xcfA1 ARG 179 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.80 1xcfA1 ARG 179 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.64 1xcfA1 ARG 179 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 1xcfA1 ARG 179 HD2 -0.09 0.10 0.03 -0.04 3.22 3.22 1xcfA1 ARG 179 HD3 -0.11 0.00 0.09 -0.04 3.22 3.16 1xcfA1 ALA 180 H 0.01 0.02 -0.02 -0.55 8.40 7.86 1xcfA1 ALA 180 HA 0.01 0.28 0.65 -0.75 4.34 4.53 1xcfA1 ALA 180 HB3 0.02 0.02 -0.00 -0.04 1.41 1.40 1xcfA1 ALA 189 HA 0.01 -0.11 0.22 -0.75 4.34 3.69 1xcfA1 ALA 189 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 1xcfA1 ALA 190 H 0.00 0.03 0.07 -0.55 8.40 7.96 1xcfA1 ALA 190 HA -0.00 0.00 0.11 -0.75 4.34 3.69 1xcfA1 ALA 190 HB3 -0.00 0.00 -0.05 -0.04 1.41 1.32 1xcfA1 LEU 191 H -0.01 0.41 0.15 -0.55 8.37 8.38 1xcfA1 LEU 191 HA 0.05 0.11 0.61 -0.75 4.35 4.37 1xcfA1 LEU 191 HB2 -0.06 0.05 0.14 -0.04 1.64 1.73 1xcfA1 LEU 191 HB3 0.04 -0.06 0.06 -0.04 1.64 1.64 1xcfA1 LEU 191 HG -0.03 0.05 0.11 -0.04 1.64 1.73 1xcfA1 LEU 191 HD13 -0.25 -0.01 -0.02 -0.04 0.93 0.60 1xcfA1 LEU 191 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.87 1xcfA1 PRO 192 HA 0.02 0.05 0.47 -0.51 4.44 4.47 1xcfA1 PRO 192 HB2 0.03 -0.04 0.06 -0.04 2.28 2.29 1xcfA1 PRO 192 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 1xcfA1 PRO 192 HG2 0.10 -0.12 0.16 -0.04 2.03 2.13 1xcfA1 PRO 192 HG3 0.03 0.08 0.11 -0.04 2.03 2.22 1xcfA1 PRO 192 HD2 0.14 0.09 0.25 -0.04 3.68 4.11 1xcfA1 PRO 192 HD3 0.05 0.21 0.21 -0.04 3.65 4.07 1xcfA1 LEU 193 H 0.01 0.14 0.19 -0.55 8.37 8.16 1xcfA1 LEU 193 HA -0.01 0.08 0.34 -0.75 4.35 4.01 1xcfA1 LEU 193 HB2 0.00 -0.05 0.19 -0.04 1.64 1.74 1xcfA1 LEU 193 HB3 0.01 0.09 0.03 -0.04 1.64 1.73 1xcfA1 LEU 193 HG -0.04 -0.02 0.07 -0.04 1.64 1.61 1xcfA1 LEU 193 HD13 0.01 0.02 0.03 -0.04 0.93 0.96 1xcfA1 LEU 193 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.82 1xcfA1 ASN 194 H 0.02 0.01 -0.21 -0.55 8.53 7.81 1xcfA1 ASN 194 HA 0.01 0.40 0.48 -0.75 4.76 4.90 1xcfA1 ASN 194 HB2 0.03 -0.10 0.05 -0.04 2.88 2.82 1xcfA1 ASN 194 HB3 0.01 0.07 0.05 -0.04 2.79 2.88 1xcfA1 ASN 194 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1xcfA1 ASN 194 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 1xcfA1 HIS 195 H 0.12 0.20 -0.13 -0.55 8.41 8.05 1xcfA1 HIS 195 HA -0.02 0.03 0.42 -0.75 4.63 4.31 1xcfA1 HIS 195 HB2 -0.01 -0.05 0.12 -0.04 3.26 3.28 1xcfA1 HIS 195 HB3 -0.01 0.08 0.10 -0.04 3.20 3.33 1xcfA1 HIS 195 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.88 1xcfA1 HIS 195 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1xcfA1 LEU 196 H 0.00 0.38 -0.16 -0.55 8.37 8.05 1xcfA1 LEU 196 HA -0.17 -0.01 0.32 -0.75 4.35 3.73 1xcfA1 LEU 196 HB2 -0.07 0.04 0.01 -0.04 1.64 1.58 1xcfA1 LEU 196 HB3 -0.04 0.07 0.03 -0.04 1.64 1.65 1xcfA1 LEU 196 HG -0.05 -0.02 -0.17 -0.04 1.64 1.35 1xcfA1 LEU 196 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 1xcfA1 LEU 196 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.75 1xcfA1 VAL 197 H -0.01 0.63 -0.22 -0.55 8.24 8.09 1xcfA1 VAL 197 HA -0.04 -0.01 0.41 -0.75 4.13 3.73 1xcfA1 VAL 197 HB -0.01 0.16 0.14 -0.04 2.12 2.37 1xcfA1 VAL 197 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.67 1xcfA1 VAL 197 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 1xcfA1 ALA 198 H 0.01 0.68 -0.01 -0.55 8.40 8.54 1xcfA1 ALA 198 HA -0.04 0.01 0.39 -0.75 4.34 3.95 1xcfA1 ALA 198 HB3 0.03 0.00 0.15 -0.04 1.41 1.55 1xcfA1 LYS 199 H -0.04 0.68 -0.16 -0.55 8.42 8.34 1xcfA1 LYS 199 HA -0.27 0.00 0.44 -0.75 4.32 3.74 1xcfA1 LYS 199 HB2 -0.11 0.14 0.10 -0.04 1.87 1.97 1xcfA1 LYS 199 HB3 -0.02 -0.06 -0.09 -0.04 1.79 1.58 1xcfA1 LYS 199 HG2 -0.02 -0.04 -0.00 -0.04 1.46 1.35 1xcfA1 LYS 199 HG3 0.02 0.05 -0.03 -0.04 1.46 1.47 1xcfA1 LYS 199 HD2 -0.28 0.04 -0.09 -0.04 1.69 1.32 1xcfA1 LYS 199 HD3 0.09 -0.04 -0.06 -0.04 1.68 1.63 1xcfA1 LYS 199 HE2 0.17 -0.02 -0.03 -0.04 2.99 3.07 1xcfA1 LYS 199 HE3 0.40 -0.00 -0.05 -0.04 2.99 3.30 1xcfA1 LEU 200 H -0.07 0.58 -0.06 -0.55 8.37 8.27 1xcfA1 LEU 200 HA 0.03 -0.02 0.35 -0.75 4.35 3.95 1xcfA1 LEU 200 HB2 -0.04 0.15 0.17 -0.04 1.64 1.88 1xcfA1 LEU 200 HB3 -0.02 0.01 -0.05 -0.04 1.64 1.53 1xcfA1 LEU 200 HG -0.02 0.13 0.07 -0.04 1.64 1.78 1xcfA1 LEU 200 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1xcfA1 LEU 200 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.80 1xcfA1 LYS 201 H -0.09 0.61 -0.26 -0.55 8.42 8.13 1xcfA1 LYS 201 HA -0.06 0.09 0.41 -0.75 4.32 4.01 1xcfA1 LYS 201 HB2 -0.07 0.12 0.10 -0.04 1.87 1.97 1xcfA1 LYS 201 HB3 -0.06 -0.07 0.03 -0.04 1.79 1.65 1xcfA1 LYS 201 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1xcfA1 LYS 201 HG3 -0.05 0.21 0.01 -0.04 1.46 1.59 1xcfA1 LYS 201 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 1xcfA1 LYS 201 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.53 1xcfA1 LYS 201 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.87 1xcfA1 LYS 201 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1xcfA1 GLU 202 H -0.23 0.33 -0.34 -0.55 8.60 7.81 1xcfA1 GLU 202 HA -0.15 0.00 0.47 -0.75 4.29 3.85 1xcfA1 GLU 202 HB2 -0.26 0.04 0.16 -0.04 2.09 1.98 1xcfA1 GLU 202 HB3 -0.75 0.19 0.22 -0.04 1.99 1.60 1xcfA1 GLU 202 HG2 -0.37 -0.01 -0.07 -0.04 2.34 1.85 1xcfA1 GLU 202 HG3 -0.16 -0.05 0.08 -0.04 2.34 2.17 1xcfA1 TYR 203 H -0.20 0.36 -0.37 -0.55 8.29 7.54 1xcfA1 TYR 203 HA -0.04 0.13 0.83 -0.75 4.56 4.74 1xcfA1 TYR 203 HB2 -0.06 0.05 0.03 -0.04 3.06 3.04 1xcfA1 TYR 203 HB3 -0.06 -0.04 0.14 -0.04 2.98 2.97 1xcfA1 TYR 203 HD2 -0.05 0.04 -0.21 -0.04 7.15 6.89 1xcfA1 TYR 203 HE2 -0.04 -0.06 -0.08 -0.04 6.85 6.63 1xcfA1 ASN 204 H -0.01 0.31 -0.47 -0.55 8.53 7.81 1xcfA1 ASN 204 HA -0.01 0.06 0.27 -0.75 4.76 4.32 1xcfA1 ASN 204 HB2 0.01 0.12 0.11 -0.04 2.88 3.08 1xcfA1 ASN 204 HB3 0.01 -0.07 0.10 -0.04 2.79 2.79 1xcfA1 ASN 204 HD21 0.04 -0.09 -0.14 -0.04 7.03 6.80 1xcfA1 ASN 204 HD22 0.02 0.09 -0.19 -0.04 7.74 7.63 1xcfA1 ALA 205 H 0.01 0.39 -0.18 -0.55 8.40 8.06 1xcfA1 ALA 205 HA -0.01 0.22 0.45 -0.75 4.34 4.24 1xcfA1 ALA 205 HB3 -0.00 -0.06 -0.03 -0.04 1.41 1.28 1xcfA1 ALA 206 H -0.01 0.09 -0.07 -0.55 8.40 7.87 1xcfA1 ALA 206 HA -0.03 0.10 0.25 -0.75 4.34 3.90 1xcfA1 ALA 206 HB3 -0.01 0.01 -0.56 -0.04 1.41 0.81 1xcfA1 PRO 207 HA -0.19 0.14 0.35 -0.51 4.44 4.23 1xcfA1 PRO 207 HB2 -1.13 -0.04 0.07 -0.04 2.28 1.13 1xcfA1 PRO 207 HB3 -0.78 0.05 0.05 -0.04 2.02 1.31 1xcfA1 PRO 207 HG2 -0.88 0.01 0.06 -0.04 2.03 1.19 1xcfA1 PRO 207 HG3 -0.35 0.07 0.07 -0.04 2.03 1.78 1xcfA1 PRO 207 HD2 -0.14 0.27 0.05 -0.04 3.68 3.82 1xcfA1 PRO 207 HD3 -0.11 0.13 0.13 -0.04 3.65 3.75 1xcfA1 PRO 208 HA 0.04 0.21 0.70 -0.51 4.44 4.87 1xcfA1 PRO 208 HB2 -0.03 -0.05 -0.06 -0.04 2.28 2.10 1xcfA1 PRO 208 HB3 -0.02 0.04 0.02 -0.04 2.02 2.02 1xcfA1 PRO 208 HG2 -0.04 -0.13 0.21 -0.04 2.03 2.03 1xcfA1 PRO 208 HG3 -0.04 0.07 0.05 -0.04 2.03 2.08 1xcfA1 PRO 208 HD2 -0.10 0.11 0.19 -0.04 3.68 3.84 1xcfA1 PRO 208 HD3 -0.06 0.25 0.04 -0.04 3.65 3.84 1xcfA1 LEU 209 H 0.07 0.70 0.31 -0.55 8.37 8.91 1xcfA1 LEU 209 HA 0.01 0.22 0.75 -0.75 4.35 4.57 1xcfA1 LEU 209 HB2 -0.02 -0.05 -0.06 -0.04 1.64 1.47 1xcfA1 LEU 209 HB3 -0.08 -0.06 -0.34 -0.04 1.64 1.11 1xcfA1 LEU 209 HG 0.08 0.12 -0.36 -0.04 1.64 1.43 1xcfA1 LEU 209 HD13 -0.60 -0.01 -0.31 -0.04 0.93 -0.04 1xcfA1 LEU 209 HD23 0.16 0.02 -0.42 -0.04 0.89 0.60 1xcfA1 GLN 210 H -0.01 0.55 0.27 -0.55 8.47 8.73 1xcfA1 GLN 210 HA -0.26 0.05 0.64 -0.75 4.36 4.04 1xcfA1 GLN 210 HB2 -0.08 0.01 0.11 -0.04 2.15 2.14 1xcfA1 GLN 210 HB3 0.03 -0.02 0.17 -0.04 2.02 2.16 1xcfA1 GLN 210 HG2 -0.33 -0.07 -0.01 -0.04 2.40 1.94 1xcfA1 GLN 210 HG3 -1.08 0.09 -0.24 -0.04 2.39 1.12 1xcfA1 GLN 210 HE21 -0.28 0.28 -0.21 -0.04 6.97 6.72 1xcfA1 GLN 210 HE22 -0.55 0.32 -0.03 -0.04 7.69 7.40 1xcfA1 GLY 211 H -0.55 0.67 0.29 -0.55 8.43 8.29 1xcfA1 GLY 211 HA2 -0.20 0.19 0.79 -0.51 4.01 4.27 1xcfA1 GLY 211 HA3 -0.61 -0.02 0.31 -0.51 4.01 3.18 1xcfA1 PHE 212 H 0.16 0.22 0.31 -0.55 8.34 8.47 1xcfA1 PHE 212 HA 0.01 0.21 1.01 -0.75 4.62 5.09 1xcfA1 PHE 212 HB2 0.06 -0.03 -0.04 -0.04 3.15 3.10 1xcfA1 PHE 212 HB3 0.05 0.03 -0.25 -0.04 3.06 2.84 1xcfA1 PHE 212 HD2 0.03 0.06 -0.14 -0.04 7.28 7.18 1xcfA1 PHE 212 HE2 0.02 0.00 -0.08 -0.04 7.38 7.27 1xcfA1 PHE 212 HZ 0.01 0.11 -0.14 -0.04 7.32 7.26 1xcfA1 GLY 213 H 0.20 0.06 0.19 -0.55 8.43 8.33 1xcfA1 GLY 213 HA2 0.13 -0.00 0.44 -0.51 4.01 4.07 1xcfA1 GLY 213 HA3 0.12 0.28 0.80 -0.51 4.01 4.69 1xcfA1 ILE 214 H 0.19 0.53 -0.60 -0.55 8.25 7.82 1xcfA1 ILE 214 HA 0.11 0.28 0.49 -0.75 4.18 4.30 1xcfA1 ILE 214 HB 0.09 0.02 -0.01 -0.04 1.89 1.95 1xcfA1 ILE 214 HG12 0.08 -0.04 0.01 -0.04 1.49 1.50 1xcfA1 ILE 214 HG13 0.10 0.01 -0.54 -0.04 1.21 0.73 1xcfA1 ILE 214 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 1xcfA1 ILE 214 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 1xcfA1 SER 215 H 0.03 0.30 0.13 -0.55 8.46 8.37 1xcfA1 SER 215 HA -0.08 0.14 0.75 -0.75 4.49 4.55 1xcfA1 SER 215 HB2 -0.75 -0.00 0.02 -0.04 3.95 3.18 1xcfA1 SER 215 HB3 -0.64 0.04 -0.29 -0.04 3.93 3.00 1xcfA1 ALA 216 H -0.16 0.12 0.19 -0.55 8.40 8.00 1xcfA1 ALA 216 HA -0.05 0.28 0.84 -0.75 4.34 4.66 1xcfA1 ALA 216 HB3 -0.04 0.00 0.08 -0.04 1.41 1.42 1xcfA1 PRO 217 HA -0.13 0.14 0.43 -0.51 4.44 4.36 1xcfA1 PRO 217 HB2 -0.07 -0.03 0.06 -0.04 2.28 2.21 1xcfA1 PRO 217 HB3 -0.10 0.28 0.01 -0.04 2.02 2.17 1xcfA1 PRO 217 HG2 -0.08 0.08 0.02 -0.04 2.03 2.01 1xcfA1 PRO 217 HG3 -0.12 0.09 -0.14 -0.04 2.03 1.81 1xcfA1 PRO 217 HD2 -0.06 0.08 0.22 -0.04 3.68 3.88 1xcfA1 PRO 217 HD3 -0.06 0.19 0.23 -0.04 3.65 3.97 1xcfA1 ASP 218 H -0.06 0.12 -0.15 -0.55 8.40 7.76 1xcfA1 ASP 218 HA -0.03 0.15 0.42 -0.75 4.63 4.42 1xcfA1 ASP 218 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 1xcfA1 ASP 218 HB3 -0.03 0.04 0.09 -0.04 2.70 2.76 1xcfA1 GLN 219 H -0.09 0.16 -0.33 -0.55 8.47 7.67 1xcfA1 GLN 219 HA 0.02 0.08 0.50 -0.75 4.36 4.21 1xcfA1 GLN 219 HB2 -0.29 0.08 0.17 -0.04 2.15 2.07 1xcfA1 GLN 219 HB3 -0.09 0.05 0.02 -0.04 2.02 1.96 1xcfA1 GLN 219 HG2 0.05 0.05 0.04 -0.04 2.40 2.50 1xcfA1 GLN 219 HG3 -0.03 -0.08 0.04 -0.04 2.39 2.29 1xcfA1 GLN 219 HE21 0.14 0.05 0.07 -0.04 6.97 7.20 1xcfA1 GLN 219 HE22 0.15 0.01 0.05 -0.04 7.69 7.86 1xcfA1 VAL 220 H -0.15 0.33 -0.14 -0.55 8.24 7.73 1xcfA1 VAL 220 HA 0.01 0.03 0.38 -0.75 4.13 3.79 1xcfA1 VAL 220 HB -0.09 0.12 0.13 -0.04 2.12 2.25 1xcfA1 VAL 220 HG13 0.05 0.04 -0.24 -0.04 0.97 0.79 1xcfA1 VAL 220 HG23 -0.16 -0.01 -0.12 -0.04 0.95 0.62 1xcfA1 LYS 221 H -0.03 0.52 -0.03 -0.55 8.42 8.33 1xcfA1 LYS 221 HA 0.01 0.26 0.43 -0.75 4.32 4.27 1xcfA1 LYS 221 HB2 -0.02 0.04 0.17 -0.04 1.87 2.03 1xcfA1 LYS 221 HB3 -0.01 -0.03 0.15 -0.04 1.79 1.86 1xcfA1 LYS 221 HG2 0.00 -0.06 -0.18 -0.04 1.46 1.18 1xcfA1 LYS 221 HG3 0.00 0.11 0.07 -0.04 1.46 1.61 1xcfA1 LYS 221 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 1xcfA1 LYS 221 HD3 -0.01 -0.09 -0.00 -0.04 1.68 1.54 1xcfA1 LYS 221 HE2 -0.00 0.08 -0.01 -0.04 2.99 3.01 1xcfA1 LYS 221 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1xcfA1 ALA 222 H 0.02 0.40 -0.29 -0.55 8.40 7.98 1xcfA1 ALA 222 HA 0.03 0.03 0.42 -0.75 4.34 4.06 1xcfA1 ALA 222 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 1xcfA1 ALA 223 H 0.11 0.44 -0.27 -0.55 8.40 8.12 1xcfA1 ALA 223 HA 0.07 -0.04 0.44 -0.75 4.34 4.06 1xcfA1 ALA 223 HB3 0.19 0.03 0.10 -0.04 1.41 1.69 1xcfA1 ILE 224 H 0.07 0.51 -0.12 -0.55 8.25 8.16 1xcfA1 ILE 224 HA 0.04 0.18 0.47 -0.75 4.18 4.12 1xcfA1 ILE 224 HB 0.04 0.09 0.13 -0.04 1.89 2.10 1xcfA1 ILE 224 HG12 0.07 0.07 -0.15 -0.04 1.49 1.45 1xcfA1 ILE 224 HG13 0.08 -0.05 -0.06 -0.04 1.21 1.14 1xcfA1 ILE 224 HG23 0.04 0.04 -0.13 -0.04 0.93 0.84 1xcfA1 ILE 224 HD13 0.07 0.02 -0.07 -0.04 0.88 0.85 1xcfA1 ASP 225 H 0.03 0.54 -0.12 -0.55 8.40 8.31 1xcfA1 ASP 225 HA 0.02 0.09 0.44 -0.75 4.63 4.42 1xcfA1 ASP 225 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1xcfA1 ASP 225 HB3 0.01 -0.09 0.04 -0.04 2.70 2.62 1xcfA1 ALA 226 H 0.03 0.32 -0.50 -0.55 8.40 7.70 1xcfA1 ALA 226 HA 0.01 0.03 0.57 -0.75 4.34 4.19 1xcfA1 ALA 226 HB3 0.02 -0.03 0.08 -0.04 1.41 1.43 1xcfA1 GLY 227 H 0.02 0.48 -0.67 -0.55 8.43 7.71 1xcfA1 GLY 227 HA2 0.01 0.06 0.24 -0.51 4.01 3.80 1xcfA1 GLY 227 HA3 -0.00 0.06 0.69 -0.51 4.01 4.25 1xcfA1 ALA 228 H 0.02 0.38 0.03 -0.55 8.40 8.29 1xcfA1 ALA 228 HA -0.01 0.04 0.46 -0.75 4.34 4.08 1xcfA1 ALA 228 HB3 0.02 -0.04 -0.05 -0.04 1.41 1.31 1xcfA1 ALA 229 H -0.01 0.58 0.33 -0.55 8.40 8.75 1xcfA1 ALA 229 HA 0.04 0.15 0.50 -0.75 4.34 4.28 1xcfA1 ALA 229 HB3 -0.08 -0.00 0.01 -0.04 1.41 1.29 1xcfA1 GLY 230 H 0.06 0.17 -0.17 -0.55 8.43 7.95 1xcfA1 GLY 230 HA2 0.11 0.07 0.28 -0.51 4.01 3.97 1xcfA1 GLY 230 HA3 0.13 0.05 0.66 -0.51 4.01 4.33 1xcfA1 ALA 231 H 0.13 0.72 0.30 -0.55 8.40 9.00 1xcfA1 ALA 231 HA 0.11 0.16 0.88 -0.75 4.34 4.75 1xcfA1 ALA 231 HB3 0.34 -0.00 -0.08 -0.04 1.41 1.63 1xcfA1 ILE 232 H 0.09 0.67 0.13 -0.55 8.25 8.58 1xcfA1 ILE 232 HA -0.07 0.44 0.90 -0.75 4.18 4.70 1xcfA1 ILE 232 HB 0.03 -0.07 -0.03 -0.04 1.89 1.78 1xcfA1 ILE 232 HG12 -0.12 0.08 -0.22 -0.04 1.49 1.18 1xcfA1 ILE 232 HG13 -0.12 -0.04 -0.46 -0.04 1.21 0.54 1xcfA1 ILE 232 HG23 0.12 -0.01 -0.27 -0.04 0.93 0.72 1xcfA1 ILE 232 HD13 -0.13 -0.00 -0.25 -0.04 0.88 0.46 1xcfA1 SER 233 H -0.00 0.57 0.18 -0.55 8.46 8.66 1xcfA1 SER 233 HA 0.23 -0.27 0.91 -0.75 4.49 4.61 1xcfA1 SER 233 HB2 0.22 0.04 -0.31 -0.04 3.95 3.86 1xcfA1 SER 233 HB3 0.26 0.06 -0.10 -0.04 3.93 4.11 1xcfA1 GLY 234 H 0.20 -0.21 0.08 -0.55 8.43 7.95 1xcfA1 GLY 234 HA2 0.27 0.27 0.82 -0.51 4.01 4.87 1xcfA1 GLY 234 HA3 0.31 0.02 0.48 -0.51 4.01 4.31 1xcfA1 SER 235 H 0.10 0.22 0.25 -0.55 8.46 8.49 1xcfA1 SER 235 HA 0.07 0.08 0.64 -0.75 4.49 4.52 1xcfA1 SER 235 HB2 0.01 -0.12 0.12 -0.04 3.95 3.92 1xcfA1 SER 235 HB3 0.09 0.29 -0.22 -0.04 3.93 4.04 1xcfA1 ALA 236 H 0.02 0.20 0.20 -0.55 8.40 8.27 1xcfA1 ALA 236 HA 0.01 0.15 0.58 -0.75 4.34 4.33 1xcfA1 ALA 236 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1xcfA1 ILE 237 H -0.09 0.09 0.02 -0.55 8.25 7.72 1xcfA1 ILE 237 HA -0.17 0.11 0.41 -0.75 4.18 3.78 1xcfA1 ILE 237 HB -0.43 -0.01 0.09 -0.04 1.89 1.50 1xcfA1 ILE 237 HG12 -0.15 -0.09 0.08 -0.04 1.49 1.29 1xcfA1 ILE 237 HG13 -0.55 0.09 0.03 -0.04 1.21 0.75 1xcfA1 ILE 237 HG23 -1.18 0.03 -0.14 -0.04 0.93 -0.41 1xcfA1 ILE 237 HD13 -0.14 0.02 -0.01 -0.04 0.88 0.70 1xcfA1 VAL 238 H -0.10 0.09 -0.22 -0.55 8.24 7.46 1xcfA1 VAL 238 HA -0.09 0.09 0.36 -0.75 4.13 3.74 1xcfA1 VAL 238 HB -0.03 0.04 0.07 -0.04 2.12 2.16 1xcfA1 VAL 238 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 1xcfA1 VAL 238 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 1xcfA1 LYS 239 H -0.04 0.22 -0.35 -0.55 8.42 7.70 1xcfA1 LYS 239 HA -0.03 0.04 0.44 -0.75 4.32 4.01 1xcfA1 LYS 239 HB2 -0.01 0.11 0.21 -0.04 1.87 2.13 1xcfA1 LYS 239 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.72 1xcfA1 LYS 239 HG2 -0.04 -0.03 0.10 -0.04 1.46 1.45 1xcfA1 LYS 239 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.48 1xcfA1 LYS 239 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 1xcfA1 LYS 239 HD3 -0.03 -0.01 0.09 -0.04 1.68 1.69 1xcfA1 LYS 239 HE2 -0.04 -0.05 0.06 -0.04 2.99 2.92 1xcfA1 LYS 239 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1xcfA1 ILE 240 H -0.03 0.34 -0.14 -0.55 8.25 7.87 1xcfA1 ILE 240 HA 0.11 0.00 0.46 -0.75 4.18 3.99 1xcfA1 ILE 240 HB -0.04 0.05 0.18 -0.04 1.89 2.04 1xcfA1 ILE 240 HG12 0.05 -0.03 0.02 -0.04 1.49 1.48 1xcfA1 ILE 240 HG13 -0.00 0.19 0.08 -0.04 1.21 1.44 1xcfA1 ILE 240 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 1xcfA1 ILE 240 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.73 1xcfA1 ILE 241 H -0.04 0.54 -0.05 -0.55 8.25 8.15 1xcfA1 ILE 241 HA 0.04 0.00 0.44 -0.75 4.18 3.90 1xcfA1 ILE 241 HB -0.04 0.03 0.14 -0.04 1.89 1.98 1xcfA1 ILE 241 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.39 1xcfA1 ILE 241 HG13 -0.09 0.03 0.01 -0.04 1.21 1.12 1xcfA1 ILE 241 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 1xcfA1 ILE 241 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.57 1xcfA1 GLU 242 H -0.02 0.56 -0.10 -0.55 8.60 8.49 1xcfA1 GLU 242 HA -0.02 -0.04 0.35 -0.75 4.29 3.82 1xcfA1 GLU 242 HB2 -0.04 0.04 0.13 -0.04 2.09 2.19 1xcfA1 GLU 242 HB3 -0.04 0.12 0.14 -0.04 1.99 2.17 1xcfA1 GLU 242 HG2 -0.04 -0.06 -0.16 -0.04 2.34 2.04 1xcfA1 GLU 242 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.25 1xcfA1 GLN 243 H -0.04 0.35 -0.40 -0.55 8.47 7.84 1xcfA1 GLN 243 HA -0.14 -0.00 0.69 -0.75 4.36 4.15 1xcfA1 GLN 243 HB2 -0.56 -0.10 0.10 -0.04 2.15 1.55 1xcfA1 GLN 243 HB3 -0.17 -0.08 0.06 -0.04 2.02 1.79 1xcfA1 GLN 243 HG2 -0.03 0.46 0.29 -0.04 2.40 3.08 1xcfA1 GLN 243 HG3 -0.04 0.03 0.06 -0.04 2.39 2.40 1xcfA1 GLN 243 HE21 0.05 -0.06 -0.04 -0.04 6.97 6.88 1xcfA1 GLN 243 HE22 0.20 -0.01 -0.01 -0.04 7.69 7.83 1xcfA1 HIS 244 H -0.27 0.03 0.06 -0.55 8.41 7.69 1xcfA1 HIS 244 HA -0.00 -0.08 0.40 -0.75 4.63 4.18 1xcfA1 HIS 244 HB2 -0.01 0.45 0.12 -0.04 3.26 3.79 1xcfA1 HIS 244 HB3 -0.00 -0.12 0.05 -0.04 3.20 3.08 1xcfA1 HIS 244 HD2 -0.00 -0.04 0.03 -0.04 6.97 6.92 1xcfA1 HIS 244 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 1xcfA1 ILE 245 H 0.04 0.76 -0.58 -0.55 8.25 7.92 1xcfA1 ILE 245 HA 0.04 0.06 1.10 -0.75 4.18 4.63 1xcfA1 ILE 245 HB 0.03 0.21 0.10 -0.04 1.89 2.19 1xcfA1 ILE 245 HG12 0.05 -0.02 -0.14 -0.04 1.49 1.34 1xcfA1 ILE 245 HG13 0.07 0.12 -0.16 -0.04 1.21 1.19 1xcfA1 ILE 245 HG23 0.02 -0.04 -0.22 -0.04 0.93 0.65 1xcfA1 ILE 245 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1xcfA1 ASN 246 H 0.02 0.09 0.09 -0.55 8.53 8.18 1xcfA1 ASN 246 HA 0.00 0.28 0.82 -0.75 4.76 5.10 1xcfA1 ASN 246 HB2 0.01 -0.02 0.00 -0.04 2.88 2.83 1xcfA1 ASN 246 HB3 -0.00 -0.01 0.07 -0.04 2.79 2.80 1xcfA1 ASN 246 HD21 -0.00 0.00 -0.09 -0.04 7.03 6.90 1xcfA1 ASN 246 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 1xcfA1 GLU 247 H 0.01 0.03 0.03 -0.55 8.60 8.13 1xcfA1 GLU 247 HA 0.01 0.23 0.65 -0.75 4.29 4.42 1xcfA1 GLU 247 HB2 0.01 -0.09 0.17 -0.04 2.09 2.14 1xcfA1 GLU 247 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1xcfA1 GLU 247 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 1xcfA1 GLU 247 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 1xcfA1 PRO 248 HA 0.01 0.12 0.35 -0.51 4.44 4.41 1xcfA1 PRO 248 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 1xcfA1 PRO 248 HB3 0.01 0.10 0.07 -0.04 2.02 2.16 1xcfA1 PRO 248 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 1xcfA1 PRO 248 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 1xcfA1 PRO 248 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 1xcfA1 PRO 248 HD3 0.01 0.39 0.40 -0.04 3.65 4.41 1xcfA1 GLU 249 H 0.01 0.12 -0.16 -0.55 8.60 8.02 1xcfA1 GLU 249 HA 0.01 0.15 0.44 -0.75 4.29 4.14 1xcfA1 GLU 249 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 1xcfA1 GLU 249 HB3 0.01 0.06 -0.02 -0.04 1.99 1.99 1xcfA1 GLU 249 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 1xcfA1 GLU 249 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1xcfA1 LYS 250 H 0.01 0.07 -0.20 -0.55 8.42 7.75 1xcfA1 LYS 250 HA 0.02 0.08 0.46 -0.75 4.32 4.13 1xcfA1 LYS 250 HB2 0.02 0.05 0.08 -0.04 1.87 1.98 1xcfA1 LYS 250 HB3 0.02 0.04 0.04 -0.04 1.79 1.85 1xcfA1 LYS 250 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 1xcfA1 LYS 250 HG3 0.01 -0.10 0.05 -0.04 1.46 1.38 1xcfA1 LYS 250 HD2 0.02 -0.07 0.07 -0.04 1.69 1.66 1xcfA1 LYS 250 HD3 0.02 0.05 0.03 -0.04 1.68 1.74 1xcfA1 LYS 250 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1xcfA1 LYS 250 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1xcfA1 MET 251 H 0.02 0.59 -0.19 -0.55 8.47 8.33 1xcfA1 MET 251 HA 0.03 0.04 0.36 -0.75 4.52 4.19 1xcfA1 MET 251 HB2 0.01 0.05 -0.15 -0.04 2.15 2.02 1xcfA1 MET 251 HB3 0.02 0.08 0.02 -0.04 2.03 2.11 1xcfA1 MET 251 HG2 0.01 -0.04 -0.22 -0.04 2.63 2.35 1xcfA1 MET 251 HG3 0.01 0.02 -0.10 -0.04 2.56 2.45 1xcfA1 MET 251 HE3 -0.00 0.00 -0.11 -0.04 2.10 1.95 1xcfA1 LEU 252 H 0.02 0.52 -0.15 -0.55 8.37 8.22 1xcfA1 LEU 252 HA 0.03 0.03 0.36 -0.75 4.35 4.02 1xcfA1 LEU 252 HB2 0.02 0.11 0.15 -0.04 1.64 1.87 1xcfA1 LEU 252 HB3 0.02 0.04 0.12 -0.04 1.64 1.78 1xcfA1 LEU 252 HG 0.02 0.02 0.02 -0.04 1.64 1.66 1xcfA1 LEU 252 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 1xcfA1 LEU 252 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.68 1xcfA1 ALA 253 H 0.03 0.42 -0.22 -0.55 8.40 8.08 1xcfA1 ALA 253 HA 0.02 0.04 0.42 -0.75 4.34 4.07 1xcfA1 ALA 253 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1xcfA1 ALA 254 H 0.05 0.55 -0.17 -0.55 8.40 8.28 1xcfA1 ALA 254 HA 0.12 -0.00 0.42 -0.75 4.34 4.13 1xcfA1 ALA 254 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 1xcfA1 LEU 255 H 0.07 0.69 -0.07 -0.55 8.37 8.51 1xcfA1 LEU 255 HA 0.16 -0.03 0.46 -0.75 4.35 4.19 1xcfA1 LEU 255 HB2 0.05 0.14 0.07 -0.04 1.64 1.86 1xcfA1 LEU 255 HB3 0.07 -0.03 -0.08 -0.04 1.64 1.56 1xcfA1 LEU 255 HG 0.02 0.05 -0.01 -0.04 1.64 1.66 1xcfA1 LEU 255 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1xcfA1 LEU 255 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1xcfA1 LYS 256 H 0.06 0.62 -0.12 -0.55 8.42 8.42 1xcfA1 LYS 256 HA 0.04 0.02 0.46 -0.75 4.32 4.09 1xcfA1 LYS 256 HB2 0.02 0.14 0.19 -0.04 1.87 2.19 1xcfA1 LYS 256 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.70 1xcfA1 LYS 256 HG2 0.02 0.04 0.11 -0.04 1.46 1.59 1xcfA1 LYS 256 HG3 0.03 0.06 0.08 -0.04 1.46 1.58 1xcfA1 LYS 256 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 1xcfA1 LYS 256 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 1xcfA1 LYS 256 HE2 0.01 0.08 -0.00 -0.04 2.99 3.03 1xcfA1 LYS 256 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 1xcfA1 VAL 257 H 0.05 0.38 -0.33 -0.55 8.24 7.79 1xcfA1 VAL 257 HA -0.11 0.02 0.38 -0.75 4.13 3.67 1xcfA1 VAL 257 HB -0.08 0.19 0.12 -0.04 2.12 2.31 1xcfA1 VAL 257 HG13 -0.47 -0.03 -0.05 -0.04 0.97 0.37 1xcfA1 VAL 257 HG23 -0.04 0.06 0.08 -0.04 0.95 1.00 1xcfA1 PHE 258 H 0.27 0.29 -0.32 -0.55 8.34 8.03 1xcfA1 PHE 258 HA -0.04 0.14 0.88 -0.75 4.62 4.85 1xcfA1 PHE 258 HB2 0.00 0.06 0.11 -0.04 3.15 3.28 1xcfA1 PHE 258 HB3 -0.01 -0.08 0.03 -0.04 3.06 2.96 1xcfA1 PHE 258 HD2 -0.01 0.16 0.07 -0.04 7.28 7.46 1xcfA1 PHE 258 HE2 -0.00 -0.00 0.00 -0.04 7.38 7.34 1xcfA1 PHE 258 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1xcfA1 VAL 259 H 0.13 0.74 0.18 -0.55 8.24 8.74 1xcfA1 VAL 259 HA -0.04 -0.01 0.51 -0.75 4.13 3.84 1xcfA1 VAL 259 HB 0.06 0.07 0.03 -0.04 2.12 2.24 1xcfA1 VAL 259 HG13 0.11 0.01 -0.33 -0.04 0.97 0.72 1xcfA1 VAL 259 HG23 0.14 -0.01 -0.01 -0.04 0.95 1.03 1xcfA1 GLN 260 H -0.01 0.47 0.06 -0.55 8.47 8.45 1xcfA1 GLN 260 HA -0.04 0.10 0.42 -0.75 4.36 4.08 1xcfA1 GLN 260 HB2 -0.05 0.12 0.12 -0.04 2.15 2.30 1xcfA1 GLN 260 HB3 -0.04 -0.08 0.04 -0.04 2.02 1.90 1xcfA1 GLN 260 HG2 -0.01 0.16 0.15 -0.04 2.40 2.66 1xcfA1 GLN 260 HG3 -0.01 0.03 0.25 -0.04 2.39 2.62 1xcfA1 GLN 260 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.87 1xcfA1 GLN 260 HE22 -0.00 0.13 0.06 -0.04 7.69 7.84 1xcfA1 PRO 261 HA -0.09 0.07 0.52 -0.51 4.44 4.44 1xcfA1 PRO 261 HB2 -0.10 -0.08 0.02 -0.04 2.28 2.08 1xcfA1 PRO 261 HB3 -0.09 0.01 0.09 -0.04 2.02 1.98 1xcfA1 PRO 261 HG2 -0.10 0.17 0.04 -0.04 2.03 2.10 1xcfA1 PRO 261 HG3 -0.13 0.12 0.13 -0.04 2.03 2.11 1xcfA1 PRO 261 HD2 -0.07 -0.03 -0.68 -0.04 3.68 2.86 1xcfA1 PRO 261 HD3 -0.09 0.13 -0.02 -0.04 3.65 3.64 1xcfA1 MET 262 H -0.22 0.39 -0.29 -0.55 8.47 7.80 1xcfA1 MET 262 HA -0.29 -0.07 0.44 -0.75 4.52 3.84 1xcfA1 MET 262 HB2 -0.84 0.21 0.16 -0.04 2.15 1.64 1xcfA1 MET 262 HB3 -1.48 -0.06 -0.07 -0.04 2.03 0.39 1xcfA1 MET 262 HG2 -0.21 0.22 0.10 -0.04 2.63 2.69 1xcfA1 MET 262 HG3 -0.33 -0.05 -0.03 -0.04 2.56 2.11 1xcfA1 MET 262 HE3 -0.01 0.01 -0.20 -0.04 2.10 1.86 1xcfA1 LYS 263 H -0.26 0.61 -0.05 -0.55 8.42 8.17 1xcfA1 LYS 263 HA -0.07 0.04 0.44 -0.75 4.32 3.97 1xcfA1 LYS 263 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 1xcfA1 LYS 263 HB3 -0.05 0.07 0.11 -0.04 1.79 1.88 1xcfA1 LYS 263 HG2 0.03 0.09 0.06 -0.04 1.46 1.60 1xcfA1 LYS 263 HG3 0.00 -0.05 -0.12 -0.04 1.46 1.26 1xcfA1 LYS 263 HD2 0.05 -0.11 0.14 -0.04 1.69 1.74 1xcfA1 LYS 263 HD3 0.11 0.04 0.10 -0.04 1.68 1.90 1xcfA1 LYS 263 HE2 0.04 0.05 0.03 -0.04 2.99 3.07 1xcfA1 LYS 263 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.92 1xcfA1 ALA 264 H -0.10 0.42 -0.27 -0.55 8.40 7.90 1xcfA1 ALA 264 HA -0.03 0.06 0.46 -0.75 4.34 4.08 1xcfA1 ALA 264 HB3 -0.05 0.01 0.12 -0.04 1.41 1.44 1xcfA1 ALA 265 H -0.09 0.32 -0.54 -0.55 8.40 7.54 1xcfA1 ALA 265 HA -0.04 0.04 0.50 -0.75 4.34 4.09 1xcfA1 ALA 265 HB3 -0.07 -0.00 0.13 -0.04 1.41 1.43 1xcfA1 THR 266 H -0.02 0.38 -0.54 -0.55 8.28 7.55 1xcfA1 THR 266 HA 0.03 0.12 0.67 -0.75 4.39 4.45 1xcfA1 THR 266 HB 0.07 -0.12 -0.00 -0.04 4.32 4.22 1xcfA1 THR 266 HG23 0.08 -0.00 -0.26 -0.04 1.22 1.00 1xcfA1 ARG 267 H -0.00 0.20 -0.36 -0.55 8.46 7.75 1xcfA1 ARG 267 HA 0.02 0.23 0.56 -0.75 4.34 4.40 1xcfA1 ARG 267 HB2 -0.00 0.05 0.12 -0.04 1.90 2.02 1xcfA1 ARG 267 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 1xcfA1 ARG 267 HG2 0.01 0.04 -0.07 -0.04 1.67 1.61 1xcfA1 ARG 267 HG3 -0.00 0.09 0.07 -0.04 1.67 1.78 1xcfA1 ARG 267 HD2 -0.00 -0.07 0.02 -0.04 3.22 3.13 1xcfA1 ARG 267 HD3 0.01 0.02 0.01 -0.04 3.22 3.21