============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 25 0.840 16.894 28.311 14.420 -99.200 -91.000 TYR 28 0.840 8.369 22.905 17.292 -99.200 -91.000 HIS 41 0.900 -16.778 36.700 11.038 -99.200 -91.000 HIS 61 0.900 -9.552 22.268 11.179 -99.200 -91.000 HIS 64 0.900 -10.225 31.718 3.774 -99.200 -91.000 HIS 71 0.900 4.431 30.589 21.668 -99.200 -91.000 TRP 74 1.040 12.113 24.750 25.883 -99.200 -91.000 TRP6 74 1.020 14.072 24.421 24.602 -99.200 -91.000 HIS 77 0.900 6.474 29.582 34.363 -99.200 -91.000 HIS 86 0.900 2.234 30.846 24.552 -99.200 -91.000 HIS 88 0.900 -2.509 30.110 26.734 -99.200 -91.000 HIS 92 0.900 -12.498 41.577 24.036 -99.200 -91.000 HIS 97 0.900 5.072 35.072 27.938 -99.200 -91.000 HIS 104 0.900 3.581 32.137 37.607 -99.200 -91.000 TYR 116 0.840 -10.416 38.828 33.760 -99.200 -91.000 PHE 118 1.000 -5.625 33.264 35.270 -99.200 -91.000 HIS 129 0.900 -7.915 35.420 31.563 -99.200 -91.000 TRP 133 1.040 -8.330 45.041 35.496 -99.200 -91.000 TRP6 133 1.020 -10.419 44.817 36.538 -99.200 -91.000 TYR 156 0.840 7.217 40.771 29.531 -99.200 -91.000 HIS 165 0.900 -11.544 47.597 18.519 -99.200 -91.000 PHE 188 1.000 4.612 40.508 6.709 -99.200 -91.000 PHE 203 1.000 13.931 41.821 8.582 -99.200 -91.000 PHE 205 1.000 17.295 43.859 14.461 -99.200 -91.000 PHE 222 1.000 3.320 55.198 20.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xffA1 CYS 1 HA -0.04 -0.10 0.30 -0.75 4.58 3.99 1xffA1 CYS 1 HB2 0.15 -0.18 0.02 -0.04 2.97 2.92 1xffA1 CYS 1 HB3 -0.05 -0.00 -0.07 -0.04 2.97 2.81 1xffA1 GLY 2 H -0.32 0.39 0.32 -0.55 8.43 8.27 1xffA1 GLY 2 HA2 -0.08 0.13 0.96 -0.51 4.01 4.51 1xffA1 GLY 2 HA3 -0.15 -0.02 0.36 -0.51 4.01 3.70 1xffA1 ILE 3 H -0.00 0.10 0.21 -0.55 8.25 8.00 1xffA1 ILE 3 HA 0.08 0.38 1.03 -0.75 4.18 4.92 1xffA1 ILE 3 HB 0.07 -0.08 -0.01 -0.04 1.89 1.84 1xffA1 ILE 3 HG12 0.26 0.02 -0.16 -0.04 1.49 1.57 1xffA1 ILE 3 HG13 0.17 0.04 -0.49 -0.04 1.21 0.88 1xffA1 ILE 3 HG23 0.09 -0.00 -0.33 -0.04 0.93 0.65 1xffA1 ILE 3 HD13 0.15 -0.03 -0.28 -0.04 0.88 0.68 1xffA1 VAL 4 H 0.06 0.60 0.27 -0.55 8.24 8.62 1xffA1 VAL 4 HA 0.06 0.24 0.88 -0.75 4.13 4.56 1xffA1 VAL 4 HB 0.04 -0.05 0.01 -0.04 2.12 2.07 1xffA1 VAL 4 HG13 0.06 0.02 -0.03 -0.04 0.97 0.99 1xffA1 VAL 4 HG23 0.00 -0.04 -0.32 -0.04 0.95 0.56 1xffA1 GLY 5 H 0.11 0.72 0.42 -0.55 8.43 9.14 1xffA1 GLY 5 HA2 0.08 0.21 0.83 -0.51 4.01 4.62 1xffA1 GLY 5 HA3 0.08 -0.03 0.41 -0.51 4.01 3.96 1xffA1 ALA 6 H 0.05 0.64 0.39 -0.55 8.40 8.94 1xffA1 ALA 6 HA -0.03 0.20 1.00 -0.75 4.34 4.76 1xffA1 ALA 6 HB3 0.17 -0.01 -0.15 -0.04 1.41 1.38 1xffA1 ILE 7 H -0.33 0.71 0.26 -0.55 8.25 8.33 1xffA1 ILE 7 HA -0.06 0.25 0.90 -0.75 4.18 4.52 1xffA1 ILE 7 HB -0.04 0.02 -0.12 -0.04 1.89 1.71 1xffA1 ILE 7 HG12 -0.05 -0.15 -0.15 -0.04 1.49 1.10 1xffA1 ILE 7 HG13 -0.03 0.12 0.05 -0.04 1.21 1.31 1xffA1 ILE 7 HG23 -0.11 -0.01 -0.25 -0.04 0.93 0.51 1xffA1 ILE 7 HD13 -0.01 -0.00 -0.31 -0.04 0.88 0.52 1xffA1 ALA 8 H -0.05 0.79 0.34 -0.55 8.40 8.94 1xffA1 ALA 8 HA -0.10 0.16 1.01 -0.75 4.34 4.65 1xffA1 ALA 8 HB3 -0.04 -0.00 -0.04 -0.04 1.41 1.29 1xffA1 GLN 9 H -0.02 0.16 0.24 -0.55 8.47 8.31 1xffA1 GLN 9 HA -0.00 0.12 0.88 -0.75 4.36 4.61 1xffA1 GLN 9 HB2 -0.01 0.06 0.16 -0.04 2.15 2.32 1xffA1 GLN 9 HB3 0.00 -0.01 0.19 -0.04 2.02 2.17 1xffA1 GLN 9 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 1xffA1 GLN 9 HG3 0.00 -0.01 0.12 -0.04 2.39 2.46 1xffA1 GLN 9 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 1xffA1 GLN 9 HE22 0.00 -0.01 0.04 -0.04 7.69 7.67 1xffA1 ARG 10 H 0.02 0.02 0.06 -0.55 8.46 8.01 1xffA1 ARG 10 HA 0.04 0.08 0.42 -0.75 4.34 4.12 1xffA1 ARG 10 HB2 0.05 0.04 0.05 -0.04 1.90 2.00 1xffA1 ARG 10 HB3 0.04 0.00 0.08 -0.04 1.80 1.88 1xffA1 ARG 10 HG2 0.05 -0.08 0.06 -0.04 1.67 1.66 1xffA1 ARG 10 HG3 0.07 0.02 -0.24 -0.04 1.67 1.49 1xffA1 ARG 10 HD2 0.07 0.06 -0.08 -0.04 3.22 3.24 1xffA1 ARG 10 HD3 0.06 -0.00 -0.01 -0.04 3.22 3.22 1xffA1 ASP 11 H 0.06 0.09 0.13 -0.55 8.40 8.13 1xffA1 ASP 11 HA 0.07 0.16 0.24 -0.75 4.63 4.35 1xffA1 ASP 11 HB2 0.08 -0.01 0.11 -0.04 2.71 2.85 1xffA1 ASP 11 HB3 0.06 -0.03 -0.00 -0.04 2.70 2.69 1xffA1 VAL 12 H 0.05 0.47 0.23 -0.55 8.24 8.44 1xffA1 VAL 12 HA 0.09 0.17 0.54 -0.75 4.13 4.17 1xffA1 VAL 12 HB 0.11 -0.08 -0.08 -0.04 2.12 2.04 1xffA1 VAL 12 HG13 0.07 0.07 -0.23 -0.04 0.97 0.84 1xffA1 VAL 12 HG23 0.05 0.06 -0.35 -0.04 0.95 0.67 1xffA1 ALA 13 H 0.03 0.20 -0.06 -0.55 8.40 8.02 1xffA1 ALA 13 HA 0.03 0.07 0.19 -0.75 4.34 3.88 1xffA1 ALA 13 HB3 -0.00 0.04 0.03 -0.04 1.41 1.44 1xffA1 GLU 14 H 0.02 0.15 -0.28 -0.55 8.60 7.95 1xffA1 GLU 14 HA 0.01 0.07 0.33 -0.75 4.29 3.95 1xffA1 GLU 14 HB2 0.01 0.02 0.01 -0.04 2.09 2.09 1xffA1 GLU 14 HB3 0.02 0.04 -0.04 -0.04 1.99 1.96 1xffA1 GLU 14 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.16 1xffA1 GLU 14 HG3 0.01 0.01 -0.04 -0.04 2.34 2.29 1xffA1 ILE 15 H 0.04 0.15 -0.33 -0.55 8.25 7.56 1xffA1 ILE 15 HA -0.00 0.07 0.43 -0.75 4.18 3.92 1xffA1 ILE 15 HB 0.10 0.10 0.03 -0.04 1.89 2.08 1xffA1 ILE 15 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 1xffA1 ILE 15 HG13 0.04 -0.09 -0.05 -0.04 1.21 1.06 1xffA1 ILE 15 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 1xffA1 ILE 15 HD13 0.14 0.01 -0.08 -0.04 0.88 0.92 1xffA1 LEU 16 H 0.05 0.61 -0.20 -0.55 8.37 8.28 1xffA1 LEU 16 HA 0.04 0.04 0.37 -0.75 4.35 4.05 1xffA1 LEU 16 HB2 0.03 0.11 -0.00 -0.04 1.64 1.74 1xffA1 LEU 16 HB3 0.03 -0.05 -0.18 -0.04 1.64 1.40 1xffA1 LEU 16 HG 0.07 0.15 -0.20 -0.04 1.64 1.62 1xffA1 LEU 16 HD13 0.04 -0.02 -0.33 -0.04 0.93 0.58 1xffA1 LEU 16 HD23 0.09 0.02 -0.38 -0.04 0.89 0.57 1xffA1 LEU 17 H 0.01 0.61 -0.17 -0.55 8.37 8.28 1xffA1 LEU 17 HA -0.01 -0.00 0.32 -0.75 4.35 3.91 1xffA1 LEU 17 HB2 0.00 0.10 0.08 -0.04 1.64 1.78 1xffA1 LEU 17 HB3 -0.00 -0.06 -0.07 -0.04 1.64 1.47 1xffA1 LEU 17 HG 0.01 0.06 -0.04 -0.04 1.64 1.63 1xffA1 LEU 17 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 1xffA1 LEU 17 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.70 1xffA1 GLU 18 H -0.00 0.55 -0.25 -0.55 8.60 8.34 1xffA1 GLU 18 HA -0.01 -0.02 0.44 -0.75 4.29 3.94 1xffA1 GLU 18 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.13 1xffA1 GLU 18 HB3 -0.02 0.11 0.15 -0.04 1.99 2.19 1xffA1 GLU 18 HG2 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1xffA1 GLU 18 HG3 -0.02 0.05 -0.18 -0.04 2.34 2.15 1xffA1 GLY 19 H -0.01 0.49 -0.30 -0.55 8.43 8.07 1xffA1 GLY 19 HA2 -0.01 0.12 0.44 -0.51 4.01 4.05 1xffA1 GLY 19 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 1xffA1 LEU 20 H -0.03 0.60 -0.21 -0.55 8.37 8.18 1xffA1 LEU 20 HA -0.09 -0.00 0.34 -0.75 4.35 3.84 1xffA1 LEU 20 HB2 -0.06 0.13 0.09 -0.04 1.64 1.75 1xffA1 LEU 20 HB3 -0.16 -0.10 -0.06 -0.04 1.64 1.29 1xffA1 LEU 20 HG -0.03 0.22 -0.09 -0.04 1.64 1.70 1xffA1 LEU 20 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1xffA1 LEU 20 HD23 -0.08 -0.03 -0.34 -0.04 0.89 0.39 1xffA1 ARG 21 H -0.03 0.54 -0.25 -0.55 8.46 8.17 1xffA1 ARG 21 HA -0.03 -0.09 0.31 -0.75 4.34 3.78 1xffA1 ARG 21 HB2 -0.00 0.24 0.13 -0.04 1.90 2.23 1xffA1 ARG 21 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 1xffA1 ARG 21 HG2 -0.00 -0.15 -0.01 -0.04 1.67 1.46 1xffA1 ARG 21 HG3 -0.01 0.32 0.04 -0.04 1.67 1.97 1xffA1 ARG 21 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 1xffA1 ARG 21 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 1xffA1 ARG 22 H -0.00 0.52 -0.32 -0.55 8.46 8.10 1xffA1 ARG 22 HA 0.06 0.01 0.43 -0.75 4.34 4.09 1xffA1 ARG 22 HB2 0.01 0.14 0.09 -0.04 1.90 2.11 1xffA1 ARG 22 HB3 0.04 -0.11 -0.12 -0.04 1.80 1.58 1xffA1 ARG 22 HG2 0.01 -0.08 0.00 -0.04 1.67 1.56 1xffA1 ARG 22 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 1xffA1 ARG 22 HD2 -0.01 0.06 -0.10 -0.04 3.22 3.14 1xffA1 ARG 22 HD3 -0.00 0.24 0.05 -0.04 3.22 3.47 1xffA1 LEU 23 H -0.03 0.49 -0.48 -0.55 8.37 7.80 1xffA1 LEU 23 HA 0.01 0.09 0.71 -0.75 4.35 4.41 1xffA1 LEU 23 HB2 -0.13 0.09 0.06 -0.04 1.64 1.61 1xffA1 LEU 23 HB3 -0.14 -0.05 0.09 -0.04 1.64 1.50 1xffA1 LEU 23 HG -0.01 0.26 -0.09 -0.04 1.64 1.75 1xffA1 LEU 23 HD13 -0.04 -0.05 -0.13 -0.04 0.93 0.67 1xffA1 LEU 23 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1xffA1 GLU 24 H -0.01 0.41 -0.21 -0.55 8.60 8.25 1xffA1 GLU 24 HA -0.17 0.04 0.27 -0.75 4.29 3.67 1xffA1 GLU 24 HB2 0.09 0.13 0.11 -0.04 2.09 2.38 1xffA1 GLU 24 HB3 0.23 -0.07 0.03 -0.04 1.99 2.14 1xffA1 GLU 24 HG2 -0.32 -0.07 0.01 -0.04 2.34 1.91 1xffA1 GLU 24 HG3 -0.08 0.20 0.10 -0.04 2.34 2.52 1xffA1 TYR 25 H 0.24 0.18 -0.38 -0.55 8.29 7.77 1xffA1 TYR 25 HA 0.06 0.03 0.23 -0.75 4.56 4.12 1xffA1 TYR 25 HB2 0.03 -0.01 0.06 -0.04 3.06 3.11 1xffA1 TYR 25 HB3 0.02 0.00 0.05 -0.04 2.98 3.01 1xffA1 TYR 25 HD2 0.02 0.05 -0.13 -0.04 7.15 7.06 1xffA1 TYR 25 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 1xffA1 ARG 26 H -0.54 0.37 -0.48 -0.55 8.46 7.27 1xffA1 ARG 26 HA -0.16 0.03 0.51 -0.75 4.34 3.96 1xffA1 ARG 26 HB2 -0.18 0.13 0.03 -0.04 1.90 1.84 1xffA1 ARG 26 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.78 1xffA1 ARG 26 HG2 -0.35 -0.04 0.02 -0.04 1.67 1.26 1xffA1 ARG 26 HG3 -1.37 -0.09 -0.01 -0.04 1.67 0.16 1xffA1 ARG 26 HD2 -0.26 0.02 0.03 -0.04 3.22 2.96 1xffA1 ARG 26 HD3 -0.14 0.08 -0.00 -0.04 3.22 3.11 1xffA1 GLY 27 H 0.08 0.52 -0.26 -0.55 8.43 8.22 1xffA1 GLY 27 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 1xffA1 GLY 27 HA3 -0.07 0.10 0.69 -0.51 4.01 4.22 1xffA1 TYR 28 H -0.38 0.25 0.24 -0.55 8.29 7.85 1xffA1 TYR 28 HA -0.19 0.12 0.56 -0.75 4.56 4.29 1xffA1 TYR 28 HB2 -0.10 0.00 0.16 -0.04 3.06 3.09 1xffA1 TYR 28 HB3 -0.07 0.27 -0.23 -0.04 2.98 2.91 1xffA1 TYR 28 HD2 -0.08 0.06 -0.19 -0.04 7.15 6.90 1xffA1 TYR 28 HE2 -0.05 0.03 -0.00 -0.04 6.85 6.79 1xffA1 ASP 29 H -0.03 0.56 0.46 -0.55 8.40 8.85 1xffA1 ASP 29 HA -0.29 0.21 1.08 -0.75 4.63 4.87 1xffA1 ASP 29 HB2 -0.09 -0.05 0.14 -0.04 2.71 2.67 1xffA1 ASP 29 HB3 -0.21 0.04 0.08 -0.04 2.70 2.57 1xffA1 SER 30 H 0.14 0.25 0.40 -0.55 8.46 8.71 1xffA1 SER 30 HA 0.08 0.17 0.82 -0.75 4.49 4.81 1xffA1 SER 30 HB2 0.07 0.09 0.13 -0.04 3.95 4.20 1xffA1 SER 30 HB3 0.04 -0.06 0.20 -0.04 3.93 4.07 1xffA1 ALA 31 H 0.07 0.60 0.41 -0.55 8.40 8.94 1xffA1 ALA 31 HA 0.03 0.23 0.95 -0.75 4.34 4.80 1xffA1 ALA 31 HB3 -0.01 -0.02 -0.04 -0.04 1.41 1.31 1xffA1 GLY 32 H 0.04 0.52 0.48 -0.55 8.43 8.92 1xffA1 GLY 32 HA2 0.02 0.08 0.86 -0.51 4.01 4.46 1xffA1 GLY 32 HA3 0.03 0.28 0.57 -0.51 4.01 4.39 1xffA1 LEU 33 H 0.01 0.67 0.50 -0.55 8.37 9.00 1xffA1 LEU 33 HA 0.03 0.20 0.68 -0.75 4.35 4.50 1xffA1 LEU 33 HB2 0.02 0.06 0.15 -0.04 1.64 1.83 1xffA1 LEU 33 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 1xffA1 LEU 33 HG 0.01 0.02 -0.24 -0.04 1.64 1.39 1xffA1 LEU 33 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1xffA1 LEU 33 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1xffA1 ALA 34 H 0.02 0.65 0.40 -0.55 8.40 8.93 1xffA1 ALA 34 HA 0.01 0.33 0.96 -0.75 4.34 4.89 1xffA1 ALA 34 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 1xffA1 VAL 35 H 0.02 0.65 0.39 -0.55 8.24 8.74 1xffA1 VAL 35 HA 0.03 0.26 1.12 -0.75 4.13 4.79 1xffA1 VAL 35 HB 0.03 0.02 -0.16 -0.04 2.12 1.97 1xffA1 VAL 35 HG13 0.02 -0.04 -0.26 -0.04 0.97 0.65 1xffA1 VAL 35 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 1xffA1 VAL 36 H 0.03 0.68 0.34 -0.55 8.24 8.74 1xffA1 VAL 36 HA 0.04 0.32 0.93 -0.75 4.13 4.66 1xffA1 VAL 36 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 1xffA1 VAL 36 HG13 0.00 0.06 -0.19 -0.04 0.97 0.79 1xffA1 VAL 36 HG23 0.02 -0.03 -0.33 -0.04 0.95 0.58 1xffA1 ASP 37 H 0.06 0.54 0.27 -0.55 8.40 8.72 1xffA1 ASP 37 HA 0.04 0.04 1.10 -0.75 4.63 5.05 1xffA1 ASP 37 HB2 0.06 -0.13 0.23 -0.04 2.71 2.83 1xffA1 ASP 37 HB3 0.10 0.24 0.03 -0.04 2.70 3.04 1xffA1 ALA 38 H 0.01 0.16 0.21 -0.55 8.40 8.23 1xffA1 ALA 38 HA -0.02 0.13 0.36 -0.75 4.34 4.06 1xffA1 ALA 38 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1xffA1 GLU 39 H -0.10 -0.05 -0.32 -0.55 8.60 7.59 1xffA1 GLU 39 HA -0.14 0.24 0.73 -0.75 4.29 4.36 1xffA1 GLU 39 HB2 -0.48 -0.08 0.04 -0.04 2.09 1.54 1xffA1 GLU 39 HB3 -0.40 0.06 0.16 -0.04 1.99 1.77 1xffA1 GLU 39 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 1xffA1 GLU 39 HG3 -0.06 0.05 -0.08 -0.04 2.34 2.21 1xffA1 GLY 40 H -0.12 0.49 -0.31 -0.55 8.43 7.94 1xffA1 GLY 40 HA2 -0.08 0.25 0.35 -0.51 4.01 4.02 1xffA1 GLY 40 HA3 -0.13 0.13 0.53 -0.51 4.01 4.02 1xffA1 HIS 41 H -0.28 -0.09 -0.26 -0.55 8.41 7.24 1xffA1 HIS 41 HA 0.01 0.16 0.72 -0.75 4.63 4.76 1xffA1 HIS 41 HB2 0.02 -0.12 0.15 -0.04 3.26 3.27 1xffA1 HIS 41 HB3 0.02 0.10 -0.02 -0.04 3.20 3.25 1xffA1 HIS 41 HD2 0.00 0.07 -0.08 -0.04 6.97 6.92 1xffA1 HIS 41 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 1xffA1 MET 42 H 0.09 0.20 0.23 -0.55 8.47 8.44 1xffA1 MET 42 HA 0.05 0.29 0.81 -0.75 4.52 4.91 1xffA1 MET 42 HB2 0.04 0.02 0.03 -0.04 2.15 2.20 1xffA1 MET 42 HB3 0.03 -0.02 0.07 -0.04 2.03 2.07 1xffA1 MET 42 HG2 0.02 0.06 -0.18 -0.04 2.63 2.49 1xffA1 MET 42 HG3 0.02 -0.04 -0.14 -0.04 2.56 2.37 1xffA1 MET 42 HE3 0.01 -0.00 -0.12 -0.04 2.10 1.94 1xffA1 THR 43 H 0.03 0.71 0.42 -0.55 8.28 8.89 1xffA1 THR 43 HA 0.01 0.16 0.91 -0.75 4.39 4.72 1xffA1 THR 43 HB 0.02 -0.08 0.17 -0.04 4.32 4.38 1xffA1 THR 43 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 1xffA1 ARG 44 H -0.02 0.24 0.16 -0.55 8.46 8.28 1xffA1 ARG 44 HA -0.01 0.26 1.14 -0.75 4.34 4.97 1xffA1 ARG 44 HB2 -0.01 -0.05 -0.08 -0.04 1.90 1.72 1xffA1 ARG 44 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.77 1xffA1 ARG 44 HG2 -0.04 -0.05 -0.27 -0.04 1.67 1.28 1xffA1 ARG 44 HG3 -0.02 0.11 0.01 -0.04 1.67 1.73 1xffA1 ARG 44 HD2 -0.07 0.29 -0.09 -0.04 3.22 3.30 1xffA1 ARG 44 HD3 -0.04 -0.10 -0.16 -0.04 3.22 2.88 1xffA1 LEU 45 H -0.02 0.69 0.38 -0.55 8.37 8.87 1xffA1 LEU 45 HA -0.07 0.13 0.91 -0.75 4.35 4.57 1xffA1 LEU 45 HB2 -0.05 -0.01 -0.22 -0.04 1.64 1.31 1xffA1 LEU 45 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.59 1xffA1 LEU 45 HG -0.02 -0.03 -0.12 -0.04 1.64 1.43 1xffA1 LEU 45 HD13 -0.24 0.01 0.01 -0.04 0.93 0.67 1xffA1 LEU 45 HD23 0.03 -0.00 -0.24 -0.04 0.89 0.63 1xffA1 ARG 46 H -0.03 0.24 0.21 -0.55 8.46 8.33 1xffA1 ARG 46 HA 0.01 0.22 1.14 -0.75 4.34 4.95 1xffA1 ARG 46 HB2 -0.01 -0.06 -0.01 -0.04 1.90 1.77 1xffA1 ARG 46 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.72 1xffA1 ARG 46 HG2 -0.02 0.14 -0.17 -0.04 1.67 1.58 1xffA1 ARG 46 HG3 -0.03 -0.16 -0.49 -0.04 1.67 0.95 1xffA1 ARG 46 HD2 -0.08 0.02 -0.47 -0.04 3.22 2.65 1xffA1 ARG 46 HD3 -0.12 0.17 -0.43 -0.04 3.22 2.80 1xffA1 ARG 47 H 0.03 0.76 0.36 -0.55 8.46 9.06 1xffA1 ARG 47 HA 0.02 0.09 0.80 -0.75 4.34 4.49 1xffA1 ARG 47 HB2 0.03 -0.04 -0.16 -0.04 1.90 1.69 1xffA1 ARG 47 HB3 0.02 0.08 -0.23 -0.04 1.80 1.64 1xffA1 ARG 47 HG2 0.02 -0.01 -0.59 -0.04 1.67 1.04 1xffA1 ARG 47 HG3 0.03 -0.03 -0.36 -0.04 1.67 1.26 1xffA1 ARG 47 HD2 0.02 -0.02 0.02 -0.04 3.22 3.19 1xffA1 ARG 47 HD3 0.01 0.12 0.20 -0.04 3.22 3.51 1xffA1 LEU 48 H 0.02 0.12 0.11 -0.55 8.37 8.08 1xffA1 LEU 48 HA 0.02 0.11 0.81 -0.75 4.35 4.54 1xffA1 LEU 48 HB2 0.01 -0.17 -0.01 -0.04 1.64 1.44 1xffA1 LEU 48 HB3 0.01 -0.00 0.17 -0.04 1.64 1.77 1xffA1 LEU 48 HG -0.02 0.05 -0.21 -0.04 1.64 1.42 1xffA1 LEU 48 HD13 -0.01 0.03 -0.09 -0.04 0.93 0.81 1xffA1 LEU 48 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 1xffA1 GLY 49 H -0.00 0.54 0.38 -0.55 8.43 8.81 1xffA1 GLY 49 HA2 -0.07 0.04 0.28 -0.51 4.01 3.75 1xffA1 GLY 49 HA3 -0.01 0.15 1.00 -0.51 4.01 4.63 1xffA1 LYS 50 H 0.01 0.11 0.10 -0.55 8.42 8.09 1xffA1 LYS 50 HA 0.17 0.24 0.36 -0.75 4.32 4.35 1xffA1 LYS 50 HB2 0.04 -0.13 0.06 -0.04 1.87 1.80 1xffA1 LYS 50 HB3 0.10 -0.04 0.08 -0.04 1.79 1.89 1xffA1 LYS 50 HG2 -0.05 -0.01 0.05 -0.04 1.46 1.40 1xffA1 LYS 50 HG3 -0.02 0.05 0.02 -0.04 1.46 1.47 1xffA1 LYS 50 HD2 -0.08 0.02 -0.00 -0.04 1.69 1.59 1xffA1 LYS 50 HD3 -0.26 0.07 -0.15 -0.04 1.68 1.29 1xffA1 LYS 50 HE2 -0.11 -0.01 -0.00 -0.04 2.99 2.83 1xffA1 LYS 50 HE3 -0.22 0.06 0.00 -0.04 2.99 2.80 1xffA1 VAL 51 H 0.33 0.25 0.10 -0.55 8.24 8.37 1xffA1 VAL 51 HA 0.03 0.10 0.37 -0.75 4.13 3.88 1xffA1 VAL 51 HB 0.02 -0.00 0.06 -0.04 2.12 2.16 1xffA1 VAL 51 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 1xffA1 VAL 51 HG23 -0.28 0.04 -0.06 -0.04 0.95 0.62 1xffA1 GLN 52 H 0.07 0.09 -0.27 -0.55 8.47 7.82 1xffA1 GLN 52 HA 0.02 0.09 0.26 -0.75 4.36 3.98 1xffA1 GLN 52 HB2 0.03 0.05 0.04 -0.04 2.15 2.22 1xffA1 GLN 52 HB3 0.03 -0.03 0.00 -0.04 2.02 1.98 1xffA1 GLN 52 HG2 0.02 0.04 -0.05 -0.04 2.40 2.36 1xffA1 GLN 52 HG3 0.02 0.01 -0.24 -0.04 2.39 2.14 1xffA1 GLN 52 HE21 0.01 0.04 -0.04 -0.04 6.97 6.94 1xffA1 GLN 52 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1xffA1 MET 53 H 0.04 0.13 -0.35 -0.55 8.47 7.74 1xffA1 MET 53 HA 0.02 0.06 0.50 -0.75 4.52 4.35 1xffA1 MET 53 HB2 0.02 -0.14 0.09 -0.04 2.15 2.09 1xffA1 MET 53 HB3 0.03 0.17 -0.03 -0.04 2.03 2.17 1xffA1 MET 53 HG2 0.02 0.02 -0.10 -0.04 2.63 2.53 1xffA1 MET 53 HG3 0.02 -0.01 0.04 -0.04 2.56 2.56 1xffA1 MET 53 HE3 0.00 -0.14 0.10 -0.04 2.10 2.02 1xffA1 LEU 54 H 0.04 0.34 -0.25 -0.55 8.37 7.95 1xffA1 LEU 54 HA 0.03 0.06 0.32 -0.75 4.35 4.01 1xffA1 LEU 54 HB2 0.03 0.01 -0.07 -0.04 1.64 1.57 1xffA1 LEU 54 HB3 0.02 0.11 0.06 -0.04 1.64 1.79 1xffA1 LEU 54 HG 0.01 -0.03 -0.26 -0.04 1.64 1.32 1xffA1 LEU 54 HD13 0.01 0.02 -0.20 -0.04 0.93 0.73 1xffA1 LEU 54 HD23 0.01 -0.01 -0.28 -0.04 0.89 0.57 1xffA1 ALA 55 H 0.02 0.58 -0.15 -0.55 8.40 8.30 1xffA1 ALA 55 HA 0.02 0.01 0.28 -0.75 4.34 3.90 1xffA1 ALA 55 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 1xffA1 GLN 56 H 0.02 0.52 -0.24 -0.55 8.47 8.23 1xffA1 GLN 56 HA 0.01 0.04 0.51 -0.75 4.36 4.17 1xffA1 GLN 56 HB2 0.02 0.09 0.14 -0.04 2.15 2.36 1xffA1 GLN 56 HB3 0.01 -0.03 -0.00 -0.04 2.02 1.96 1xffA1 GLN 56 HG2 0.01 -0.04 0.01 -0.04 2.40 2.34 1xffA1 GLN 56 HG3 0.01 0.16 0.08 -0.04 2.39 2.61 1xffA1 GLN 56 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.83 1xffA1 GLN 56 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 1xffA1 ALA 57 H 0.05 0.50 -0.20 -0.55 8.40 8.20 1xffA1 ALA 57 HA 0.09 0.03 0.42 -0.75 4.34 4.12 1xffA1 ALA 57 HB3 0.11 0.02 0.05 -0.04 1.41 1.55 1xffA1 ALA 58 H 0.06 0.50 -0.30 -0.55 8.40 8.10 1xffA1 ALA 58 HA 0.10 0.07 0.31 -0.75 4.34 4.07 1xffA1 ALA 58 HB3 0.02 0.00 -0.01 -0.04 1.41 1.39 1xffA1 GLU 59 H 0.02 0.38 -0.50 -0.55 8.60 7.95 1xffA1 GLU 59 HA -0.01 -0.01 0.38 -0.75 4.29 3.89 1xffA1 GLU 59 HB2 -0.00 0.16 0.17 -0.04 2.09 2.38 1xffA1 GLU 59 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 1xffA1 GLU 59 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.25 1xffA1 GLU 59 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.30 1xffA1 GLU 60 H -0.05 0.32 -0.50 -0.55 8.60 7.82 1xffA1 GLU 60 HA -0.12 0.12 0.81 -0.75 4.29 4.34 1xffA1 GLU 60 HB2 -0.51 0.09 0.04 -0.04 2.09 1.68 1xffA1 GLU 60 HB3 -0.30 -0.06 0.07 -0.04 1.99 1.66 1xffA1 GLU 60 HG2 -0.08 -0.03 -0.08 -0.04 2.34 2.11 1xffA1 GLU 60 HG3 -0.07 0.15 -0.03 -0.04 2.34 2.35 1xffA1 HIS 61 H -0.01 0.25 -0.24 -0.55 8.41 7.86 1xffA1 HIS 61 HA -0.01 0.16 0.83 -0.75 4.63 4.86 1xffA1 HIS 61 HB2 -0.01 -0.05 0.13 -0.04 3.26 3.29 1xffA1 HIS 61 HB3 -0.01 -0.04 0.08 -0.04 3.20 3.19 1xffA1 HIS 61 HD2 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1xffA1 HIS 61 HE1 0.00 -0.07 0.01 -0.04 7.75 7.64 1xffA1 PRO 62 HA -0.07 0.05 0.30 -0.51 4.44 4.20 1xffA1 PRO 62 HB2 -0.09 -0.05 0.04 -0.04 2.28 2.14 1xffA1 PRO 62 HB3 -0.11 -0.04 -0.01 -0.04 2.02 1.82 1xffA1 PRO 62 HG2 0.00 -0.02 -0.02 -0.04 2.03 1.95 1xffA1 PRO 62 HG3 -0.03 0.12 -0.05 -0.04 2.03 2.03 1xffA1 PRO 62 HD2 -0.01 0.09 -0.13 -0.04 3.68 3.59 1xffA1 PRO 62 HD3 -0.05 0.05 -1.00 -0.04 3.65 2.60 1xffA1 LEU 63 H -0.10 0.06 0.16 -0.55 8.37 7.93 1xffA1 LEU 63 HA -0.08 0.13 0.55 -0.75 4.35 4.21 1xffA1 LEU 63 HB2 -0.04 -0.15 0.13 -0.04 1.64 1.53 1xffA1 LEU 63 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.56 1xffA1 LEU 63 HG 0.00 0.29 -0.01 -0.04 1.64 1.88 1xffA1 LEU 63 HD13 0.00 -0.04 0.01 -0.04 0.93 0.87 1xffA1 LEU 63 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.69 1xffA1 HIS 64 H 0.01 0.23 0.20 -0.55 8.41 8.31 1xffA1 HIS 64 HA 0.03 0.11 1.01 -0.75 4.63 5.03 1xffA1 HIS 64 HB2 0.04 0.01 0.10 -0.04 3.26 3.37 1xffA1 HIS 64 HB3 0.03 -0.06 0.03 -0.04 3.20 3.15 1xffA1 HIS 64 HD2 0.02 0.04 -0.01 -0.04 6.97 6.98 1xffA1 HIS 64 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.63 1xffA1 GLY 65 H 0.12 0.10 0.10 -0.55 8.43 8.21 1xffA1 GLY 65 HA2 0.07 -0.09 0.34 -0.51 4.01 3.82 1xffA1 GLY 65 HA3 0.07 0.25 0.44 -0.51 4.01 4.25 1xffA1 GLY 66 H 0.03 0.17 0.22 -0.55 8.43 8.31 1xffA1 GLY 66 HA2 0.03 0.23 0.48 -0.51 4.01 4.24 1xffA1 GLY 66 HA3 0.02 0.24 0.24 -0.51 4.01 4.00 1xffA1 THR 67 H 0.02 0.26 -0.01 -0.55 8.28 8.01 1xffA1 THR 67 HA 0.00 0.32 1.13 -0.75 4.39 5.09 1xffA1 THR 67 HB 0.02 -0.05 0.22 -0.04 4.32 4.47 1xffA1 THR 67 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1xffA1 GLY 68 H 0.03 0.60 0.38 -0.55 8.43 8.89 1xffA1 GLY 68 HA2 0.03 0.15 0.71 -0.51 4.01 4.39 1xffA1 GLY 68 HA3 0.04 -0.04 0.38 -0.51 4.01 3.88 1xffA1 ILE 69 H 0.04 0.54 0.38 -0.55 8.25 8.66 1xffA1 ILE 69 HA 0.06 0.21 0.95 -0.75 4.18 4.65 1xffA1 ILE 69 HB 0.07 0.01 0.06 -0.04 1.89 1.99 1xffA1 ILE 69 HG12 0.03 -0.01 -0.04 -0.04 1.49 1.43 1xffA1 ILE 69 HG13 0.04 -0.01 -0.21 -0.04 1.21 0.99 1xffA1 ILE 69 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.69 1xffA1 ILE 69 HD13 0.03 -0.03 -0.34 -0.04 0.88 0.51 1xffA1 ALA 70 H 0.07 0.59 0.43 -0.55 8.40 8.95 1xffA1 ALA 70 HA 0.06 0.25 0.95 -0.75 4.34 4.85 1xffA1 ALA 70 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 1xffA1 HIS 71 H 0.07 0.55 0.37 -0.55 8.41 8.86 1xffA1 HIS 71 HA -0.04 0.42 1.09 -0.75 4.63 5.36 1xffA1 HIS 71 HB2 0.03 -0.06 -0.39 -0.04 3.26 2.81 1xffA1 HIS 71 HB3 -0.01 -0.01 -0.08 -0.04 3.20 3.05 1xffA1 HIS 71 HD2 -0.01 -0.09 -0.15 -0.04 6.97 6.69 1xffA1 HIS 71 HE1 -0.70 -0.16 -0.02 -0.04 7.75 6.82 1xffA1 THR 72 H -0.42 0.51 0.41 -0.55 8.28 8.23 1xffA1 THR 72 HA -0.19 0.20 1.06 -0.75 4.39 4.71 1xffA1 THR 72 HB -0.34 0.06 0.08 -0.04 4.32 4.08 1xffA1 THR 72 HG23 -0.52 -0.02 -0.02 -0.04 1.22 0.62 1xffA1 ARG 73 H -0.00 0.56 0.35 -0.55 8.46 8.81 1xffA1 ARG 73 HA -0.13 0.33 0.83 -0.75 4.34 4.61 1xffA1 ARG 73 HB2 0.11 -0.02 -0.01 -0.04 1.90 1.93 1xffA1 ARG 73 HB3 0.09 -0.15 0.13 -0.04 1.80 1.82 1xffA1 ARG 73 HG2 0.16 -0.07 -0.31 -0.04 1.67 1.41 1xffA1 ARG 73 HG3 0.13 0.08 -0.02 -0.04 1.67 1.83 1xffA1 ARG 73 HD2 0.22 0.04 -0.08 -0.04 3.22 3.37 1xffA1 ARG 73 HD3 0.14 -0.10 -0.15 -0.04 3.22 3.07 1xffA1 TRP 74 H 0.21 0.35 0.16 -0.55 7.97 8.15 1xffA1 TRP 74 HA 0.01 0.00 0.77 -0.75 4.62 4.65 1xffA1 TRP 74 HB2 -0.02 0.15 0.03 -0.04 3.23 3.35 1xffA1 TRP 74 HB3 -0.02 0.00 0.24 -0.04 3.23 3.41 1xffA1 TRP 74 HD1 0.01 0.18 -0.57 -0.04 7.22 6.80 1xffA1 TRP 74 HE1 -0.00 -0.01 -0.03 -0.04 10.20 10.12 1xffA1 TRP 74 HE3 -0.03 0.16 -0.11 -0.04 7.59 7.57 1xffA1 TRP 74 HZ2 -0.01 -0.04 0.01 -0.04 7.44 7.36 1xffA1 TRP 74 HZ3 -0.02 0.39 0.18 -0.04 7.13 7.63 1xffA1 TRP 74 HH2 -0.01 -0.03 0.03 -0.04 7.19 7.14 1xffA1 ALA 75 H 0.13 0.07 -0.00 -0.55 8.40 8.05 1xffA1 ALA 75 HA 0.20 -0.04 0.14 -0.75 4.34 3.89 1xffA1 ALA 75 HB3 0.10 0.06 -0.04 -0.04 1.41 1.49 1xffA1 THR 76 H 0.21 -0.04 0.23 -0.55 8.28 8.12 1xffA1 THR 76 HA 0.10 0.23 0.80 -0.75 4.39 4.77 1xffA1 THR 76 HB 0.11 -0.02 0.11 -0.04 4.32 4.48 1xffA1 THR 76 HG23 0.08 0.06 -0.03 -0.04 1.22 1.28 1xffA1 HIS 77 H 0.24 0.03 0.16 -0.55 8.41 8.29 1xffA1 HIS 77 HA -0.01 0.20 0.95 -0.75 4.63 5.01 1xffA1 HIS 77 HB2 -0.05 -0.24 0.31 -0.04 3.26 3.24 1xffA1 HIS 77 HB3 -0.15 0.18 0.13 -0.04 3.20 3.31 1xffA1 HIS 77 HD2 -0.54 0.04 0.01 -0.04 6.97 6.42 1xffA1 HIS 77 HE1 0.03 0.03 -0.05 -0.04 7.75 7.70 1xffA1 GLY 78 H 0.01 0.15 -0.07 -0.55 8.43 7.97 1xffA1 GLY 78 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 1xffA1 GLY 78 HA3 0.07 0.11 0.65 -0.51 4.01 4.33 1xffA1 GLU 79 H 0.04 0.07 0.06 -0.55 8.60 8.22 1xffA1 GLU 79 HA 0.03 0.11 0.30 -0.75 4.29 3.97 1xffA1 GLU 79 HB2 0.02 0.09 0.07 -0.04 2.09 2.22 1xffA1 GLU 79 HB3 0.02 -0.04 0.08 -0.04 1.99 2.02 1xffA1 GLU 79 HG2 0.04 -0.16 -0.05 -0.04 2.34 2.12 1xffA1 GLU 79 HG3 0.03 0.23 -0.53 -0.04 2.34 2.02 1xffA1 PRO 80 HA 0.05 0.01 0.47 -0.51 4.44 4.46 1xffA1 PRO 80 HB2 -0.01 0.02 0.12 -0.04 2.28 2.36 1xffA1 PRO 80 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1xffA1 PRO 80 HG2 -0.04 0.06 0.10 -0.04 2.03 2.12 1xffA1 PRO 80 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 1xffA1 PRO 80 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1xffA1 PRO 80 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 1xffA1 SER 81 H 0.06 0.35 0.22 -0.55 8.46 8.54 1xffA1 SER 81 HA 0.02 0.11 0.38 -0.75 4.49 4.25 1xffA1 SER 81 HB2 0.03 -0.05 0.14 -0.04 3.95 4.04 1xffA1 SER 81 HB3 0.03 0.23 -0.14 -0.04 3.93 4.01 1xffA1 GLU 82 H 0.03 0.22 0.15 -0.55 8.60 8.45 1xffA1 GLU 82 HA 0.03 0.08 0.25 -0.75 4.29 3.90 1xffA1 GLU 82 HB2 0.02 -0.05 0.12 -0.04 2.09 2.13 1xffA1 GLU 82 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 1xffA1 GLU 82 HG2 0.00 0.06 -0.19 -0.04 2.34 2.17 1xffA1 GLU 82 HG3 0.01 -0.02 -0.22 -0.04 2.34 2.06 1xffA1 VAL 83 H 0.04 0.02 -0.15 -0.55 8.24 7.61 1xffA1 VAL 83 HA 0.05 0.14 0.38 -0.75 4.13 3.95 1xffA1 VAL 83 HB 0.06 -0.08 0.04 -0.04 2.12 2.10 1xffA1 VAL 83 HG13 0.08 0.00 -0.09 -0.04 0.97 0.92 1xffA1 VAL 83 HG23 0.04 0.00 0.04 -0.04 0.95 0.99 1xffA1 ASN 84 H 0.09 0.04 -0.46 -0.55 8.53 7.65 1xffA1 ASN 84 HA 0.28 0.04 0.52 -0.75 4.76 4.85 1xffA1 ASN 84 HB2 0.11 0.06 -0.01 -0.04 2.88 3.00 1xffA1 ASN 84 HB3 0.17 0.01 -0.04 -0.04 2.79 2.89 1xffA1 ASN 84 HD21 0.06 -0.13 -0.01 -0.04 7.03 6.92 1xffA1 ASN 84 HD22 0.07 0.67 -0.17 -0.04 7.74 8.28 1xffA1 ALA 85 H 0.08 0.21 -0.34 -0.55 8.40 7.81 1xffA1 ALA 85 HA 0.19 -0.06 0.50 -0.75 4.34 4.22 1xffA1 ALA 85 HB3 0.05 0.03 -0.06 -0.04 1.41 1.39 1xffA1 HIS 86 H 0.19 0.01 0.03 -0.55 8.41 8.10 1xffA1 HIS 86 HA -0.48 0.26 0.43 -0.75 4.63 4.08 1xffA1 HIS 86 HB2 -0.31 -0.00 0.03 -0.04 3.26 2.95 1xffA1 HIS 86 HB3 -0.22 0.03 0.21 -0.04 3.20 3.17 1xffA1 HIS 86 HD2 0.10 0.08 -0.16 -0.04 6.97 6.94 1xffA1 HIS 86 HE1 -0.04 0.16 0.08 -0.04 7.75 7.90 1xffA1 PRO 87 HA -0.01 0.14 0.37 -0.51 4.44 4.42 1xffA1 PRO 87 HB2 -0.04 0.01 -0.21 -0.04 2.28 2.01 1xffA1 PRO 87 HB3 -0.01 0.00 -0.21 -0.04 2.02 1.76 1xffA1 PRO 87 HG2 0.00 0.01 -0.33 -0.04 2.03 1.67 1xffA1 PRO 87 HG3 0.03 0.01 -0.32 -0.04 2.03 1.71 1xffA1 PRO 87 HD2 -0.02 0.11 0.11 -0.04 3.68 3.84 1xffA1 PRO 87 HD3 0.03 0.07 -0.32 -0.04 3.65 3.39 1xffA1 HIS 88 H -0.09 0.37 0.24 -0.55 8.41 8.40 1xffA1 HIS 88 HA -0.09 0.27 0.92 -0.75 4.63 4.97 1xffA1 HIS 88 HB2 -0.24 -0.06 -0.04 -0.04 3.26 2.88 1xffA1 HIS 88 HB3 -0.21 0.02 -0.04 -0.04 3.20 2.93 1xffA1 HIS 88 HD2 -0.77 -0.10 -0.19 -0.04 6.97 5.86 1xffA1 HIS 88 HE1 -0.00 0.16 0.07 -0.04 7.75 7.94 1xffA1 VAL 89 H -0.01 0.19 0.18 -0.55 8.24 8.05 1xffA1 VAL 89 HA -0.07 0.39 1.11 -0.75 4.13 4.80 1xffA1 VAL 89 HB -0.03 0.13 -0.04 -0.04 2.12 2.14 1xffA1 VAL 89 HG13 -0.03 0.00 -0.27 -0.04 0.97 0.63 1xffA1 VAL 89 HG23 -0.01 -0.03 -0.06 -0.04 0.95 0.82 1xffA1 SER 90 H -0.10 0.73 -0.04 -0.55 8.46 8.50 1xffA1 SER 90 HA 0.05 0.10 0.39 -0.75 4.49 4.28 1xffA1 SER 90 HB2 -0.32 -0.03 -0.33 -0.04 3.95 3.23 1xffA1 SER 90 HB3 -0.11 0.02 0.01 -0.04 3.93 3.81 1xffA1 GLU 91 H 0.02 0.17 -0.04 -0.55 8.60 8.20 1xffA1 GLU 91 HA 0.03 0.07 0.35 -0.75 4.29 3.98 1xffA1 GLU 91 HB2 -0.16 0.16 0.14 -0.04 2.09 2.20 1xffA1 GLU 91 HB3 0.16 0.01 0.22 -0.04 1.99 2.34 1xffA1 GLU 91 HG2 0.07 0.02 0.04 -0.04 2.34 2.43 1xffA1 GLU 91 HG3 0.07 -0.03 -0.11 -0.04 2.34 2.23 1xffA1 HIS 92 H -0.57 0.19 0.28 -0.55 8.41 7.77 1xffA1 HIS 92 HA -0.00 0.18 0.48 -0.75 4.63 4.53 1xffA1 HIS 92 HB2 -0.02 -0.28 0.11 -0.04 3.26 3.03 1xffA1 HIS 92 HB3 -0.02 0.07 0.06 -0.04 3.20 3.27 1xffA1 HIS 92 HD2 0.01 -0.08 -0.11 -0.04 6.97 6.74 1xffA1 HIS 92 HE1 0.03 0.05 0.02 -0.04 7.75 7.81 1xffA1 ILE 93 H -0.33 0.51 -0.12 -0.55 8.25 7.76 1xffA1 ILE 93 HA -0.02 0.23 0.85 -0.75 4.18 4.49 1xffA1 ILE 93 HB -0.16 0.04 0.14 -0.04 1.89 1.88 1xffA1 ILE 93 HG12 -0.40 -0.05 0.03 -0.04 1.49 1.03 1xffA1 ILE 93 HG13 -0.08 0.02 -0.14 -0.04 1.21 0.97 1xffA1 ILE 93 HG23 -0.06 0.00 -0.17 -0.04 0.93 0.66 1xffA1 ILE 93 HD13 0.08 -0.00 -0.13 -0.04 0.88 0.79 1xffA1 VAL 94 H -0.01 0.61 0.35 -0.55 8.24 8.64 1xffA1 VAL 94 HA -0.04 0.30 0.92 -0.75 4.13 4.56 1xffA1 VAL 94 HB 0.01 -0.09 -0.02 -0.04 2.12 1.98 1xffA1 VAL 94 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.69 1xffA1 VAL 94 HG23 0.00 0.03 -0.36 -0.04 0.95 0.59 1xffA1 VAL 95 H -0.03 0.63 0.26 -0.55 8.24 8.55 1xffA1 VAL 95 HA 0.00 0.31 1.09 -0.75 4.13 4.78 1xffA1 VAL 95 HB -0.07 -0.07 -0.07 -0.04 2.12 1.87 1xffA1 VAL 95 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.60 1xffA1 VAL 95 HG23 -0.07 -0.02 -0.41 -0.04 0.95 0.42 1xffA1 VAL 96 H 0.06 0.60 0.34 -0.55 8.24 8.70 1xffA1 VAL 96 HA 0.08 0.10 0.66 -0.75 4.13 4.22 1xffA1 VAL 96 HB 0.13 0.05 -0.04 -0.04 2.12 2.23 1xffA1 VAL 96 HG13 0.07 -0.02 -0.29 -0.04 0.97 0.70 1xffA1 VAL 96 HG23 0.11 0.01 -0.01 -0.04 0.95 1.01 1xffA1 HIS 97 H 0.19 0.25 0.08 -0.55 8.41 8.39 1xffA1 HIS 97 HA 0.13 0.30 1.05 -0.75 4.63 5.35 1xffA1 HIS 97 HB2 0.01 0.04 -0.35 -0.04 3.26 2.93 1xffA1 HIS 97 HB3 0.04 -0.12 -0.15 -0.04 3.20 2.93 1xffA1 HIS 97 HD2 0.16 0.16 -0.18 -0.04 6.97 7.06 1xffA1 HIS 97 HE1 -0.07 -0.18 -0.28 -0.04 7.75 7.17 1xffA1 ASN 98 H 0.16 0.62 0.31 -0.55 8.53 9.07 1xffA1 ASN 98 HA -0.02 0.26 1.01 -0.75 4.76 5.25 1xffA1 ASN 98 HB2 0.06 -0.09 0.10 -0.04 2.88 2.91 1xffA1 ASN 98 HB3 -0.00 0.03 0.02 -0.04 2.79 2.80 1xffA1 ASN 98 HD21 0.02 -0.17 -0.26 -0.04 7.03 6.58 1xffA1 ASN 98 HD22 0.03 0.02 -0.04 -0.04 7.74 7.70 1xffA1 GLY 99 H -0.13 0.19 0.20 -0.55 8.43 8.15 1xffA1 GLY 99 HA2 -0.02 0.02 0.38 -0.51 4.01 3.88 1xffA1 GLY 99 HA3 0.07 0.32 0.95 -0.51 4.01 4.84 1xffA1 ILE 100 H 0.18 0.58 0.24 -0.55 8.25 8.70 1xffA1 ILE 100 HA 0.07 0.10 0.92 -0.75 4.18 4.52 1xffA1 ILE 100 HB 0.10 -0.02 0.09 -0.04 1.89 2.01 1xffA1 ILE 100 HG12 0.16 -0.00 -0.09 -0.04 1.49 1.52 1xffA1 ILE 100 HG13 0.06 -0.05 -0.43 -0.04 1.21 0.74 1xffA1 ILE 100 HG23 0.03 -0.03 -0.26 -0.04 0.93 0.63 1xffA1 ILE 100 HD13 0.12 0.02 -0.01 -0.04 0.88 0.96 1xffA1 ILE 101 H -0.07 0.13 0.03 -0.55 8.25 7.79 1xffA1 ILE 101 HA -0.05 0.29 0.80 -0.75 4.18 4.45 1xffA1 ILE 101 HB -0.13 -0.09 0.12 -0.04 1.89 1.75 1xffA1 ILE 101 HG12 -0.45 -0.06 -0.29 -0.04 1.49 0.65 1xffA1 ILE 101 HG13 -0.44 0.03 -0.21 -0.04 1.21 0.55 1xffA1 ILE 101 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.58 1xffA1 ILE 101 HD13 -0.73 0.05 -0.31 -0.04 0.88 -0.15 1xffA1 GLU 102 H 0.06 0.60 0.28 -0.55 8.60 8.99 1xffA1 GLU 102 HA 0.12 0.03 0.29 -0.75 4.29 3.98 1xffA1 GLU 102 HB2 0.05 0.05 -0.06 -0.04 2.09 2.09 1xffA1 GLU 102 HB3 0.04 0.01 -0.01 -0.04 1.99 1.99 1xffA1 GLU 102 HG2 0.09 0.00 0.01 -0.04 2.34 2.40 1xffA1 GLU 102 HG3 0.08 -0.02 0.02 -0.04 2.34 2.38 1xffA1 ASN 103 H -0.00 0.19 -0.20 -0.55 8.53 7.98 1xffA1 ASN 103 HA -0.09 0.19 0.78 -0.75 4.76 4.88 1xffA1 ASN 103 HB2 -0.05 0.00 0.18 -0.04 2.88 2.97 1xffA1 ASN 103 HB3 -0.02 0.03 0.04 -0.04 2.79 2.79 1xffA1 ASN 103 HD21 -0.02 0.62 0.19 -0.04 7.03 7.77 1xffA1 ASN 103 HD22 -0.03 -0.04 0.05 -0.04 7.74 7.68 1xffA1 HIS 104 H -0.02 0.41 -0.45 -0.55 8.41 7.79 1xffA1 HIS 104 HA -0.10 0.04 0.23 -0.75 4.63 4.05 1xffA1 HIS 104 HB2 -0.11 -0.01 0.11 -0.04 3.26 3.21 1xffA1 HIS 104 HB3 -0.14 0.10 0.16 -0.04 3.20 3.28 1xffA1 HIS 104 HD2 -0.06 0.31 0.12 -0.04 6.97 7.30 1xffA1 HIS 104 HE1 0.08 0.01 -0.03 -0.04 7.75 7.77 1xffA1 GLU 105 H -0.70 0.15 -0.22 -0.55 8.60 7.29 1xffA1 GLU 105 HA -0.18 0.06 0.37 -0.75 4.29 3.79 1xffA1 GLU 105 HB2 -0.26 0.05 0.12 -0.04 2.09 1.97 1xffA1 GLU 105 HB3 -0.15 0.01 0.01 -0.04 1.99 1.82 1xffA1 GLU 105 HG2 -0.13 0.01 0.01 -0.04 2.34 2.19 1xffA1 GLU 105 HG3 -0.80 -0.03 0.04 -0.04 2.34 1.51 1xffA1 PRO 106 HA -0.09 0.04 0.42 -0.51 4.44 4.30 1xffA1 PRO 106 HB2 -0.07 0.11 0.03 -0.04 2.28 2.31 1xffA1 PRO 106 HB3 -0.06 0.04 0.08 -0.04 2.02 2.03 1xffA1 PRO 106 HG2 -0.08 0.06 0.08 -0.04 2.03 2.05 1xffA1 PRO 106 HG3 -0.08 0.03 0.07 -0.04 2.03 2.01 1xffA1 PRO 106 HD2 -0.17 0.12 -0.25 -0.04 3.68 3.34 1xffA1 PRO 106 HD3 -0.17 0.07 0.11 -0.04 3.65 3.62 1xffA1 LEU 107 H -0.09 0.43 -0.25 -0.55 8.37 7.92 1xffA1 LEU 107 HA -0.07 0.06 0.44 -0.75 4.35 4.03 1xffA1 LEU 107 HB2 -0.05 0.02 0.02 -0.04 1.64 1.60 1xffA1 LEU 107 HB3 -0.04 -0.03 -0.08 -0.04 1.64 1.45 1xffA1 LEU 107 HG -0.06 0.10 0.02 -0.04 1.64 1.66 1xffA1 LEU 107 HD13 -0.06 0.01 -0.18 -0.04 0.93 0.66 1xffA1 LEU 107 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 1xffA1 ARG 108 H -0.12 0.69 -0.08 -0.55 8.46 8.39 1xffA1 ARG 108 HA -0.25 -0.01 0.49 -0.75 4.34 3.81 1xffA1 ARG 108 HB2 -0.32 0.04 0.12 -0.04 1.90 1.71 1xffA1 ARG 108 HB3 -0.25 0.09 0.18 -0.04 1.80 1.78 1xffA1 ARG 108 HG2 -0.60 -0.01 -0.22 -0.04 1.67 0.80 1xffA1 ARG 108 HG3 -2.11 -0.05 -0.01 -0.04 1.67 -0.54 1xffA1 ARG 108 HD2 -0.26 -0.01 -0.05 -0.04 3.22 2.86 1xffA1 ARG 108 HD3 -0.47 -0.00 -0.06 -0.04 3.22 2.65 1xffA1 GLU 109 H -0.13 0.60 -0.06 -0.55 8.60 8.45 1xffA1 GLU 109 HA -0.09 0.01 0.42 -0.75 4.29 3.87 1xffA1 GLU 109 HB2 -0.08 0.09 0.15 -0.04 2.09 2.21 1xffA1 GLU 109 HB3 -0.06 -0.03 0.05 -0.04 1.99 1.91 1xffA1 GLU 109 HG2 -0.11 0.21 0.06 -0.04 2.34 2.46 1xffA1 GLU 109 HG3 -0.07 -0.04 -0.01 -0.04 2.34 2.18 1xffA1 GLU 110 H -0.08 0.58 -0.10 -0.55 8.60 8.45 1xffA1 GLU 110 HA -0.09 -0.00 0.40 -0.75 4.29 3.85 1xffA1 GLU 110 HB2 -0.09 -0.00 0.11 -0.04 2.09 2.06 1xffA1 GLU 110 HB3 -0.09 0.06 0.20 -0.04 1.99 2.12 1xffA1 GLU 110 HG2 -0.22 0.02 -0.28 -0.04 2.34 1.82 1xffA1 GLU 110 HG3 -0.16 -0.04 -0.01 -0.04 2.34 2.09 1xffA1 LEU 111 H -0.02 0.70 -0.14 -0.55 8.37 8.36 1xffA1 LEU 111 HA -0.08 0.09 0.57 -0.75 4.35 4.17 1xffA1 LEU 111 HB2 0.29 0.05 0.06 -0.04 1.64 1.99 1xffA1 LEU 111 HB3 0.06 -0.09 -0.08 -0.04 1.64 1.49 1xffA1 LEU 111 HG -0.11 0.02 -0.05 -0.04 1.64 1.46 1xffA1 LEU 111 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 1xffA1 LEU 111 HD23 -0.30 -0.00 -0.15 -0.04 0.89 0.40 1xffA1 LYS 112 H 0.07 0.85 -0.03 -0.55 8.42 8.75 1xffA1 LYS 112 HA 0.16 0.24 0.63 -0.75 4.32 4.59 1xffA1 LYS 112 HB2 -0.01 0.06 0.22 -0.04 1.87 2.10 1xffA1 LYS 112 HB3 0.02 -0.06 0.01 -0.04 1.79 1.72 1xffA1 LYS 112 HG2 0.18 0.03 0.08 -0.04 1.46 1.72 1xffA1 LYS 112 HG3 -0.03 0.07 0.03 -0.04 1.46 1.49 1xffA1 LYS 112 HD2 -0.11 -0.05 -0.09 -0.04 1.69 1.40 1xffA1 LYS 112 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1xffA1 LYS 112 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1xffA1 LYS 112 HE3 -0.17 -0.03 -0.02 -0.04 2.99 2.72 1xffA1 ALA 113 H -0.03 0.79 -0.08 -0.55 8.40 8.53 1xffA1 ALA 113 HA -0.03 -0.04 0.29 -0.75 4.34 3.81 1xffA1 ALA 113 HB3 -0.06 0.00 0.10 -0.04 1.41 1.42 1xffA1 ARG 114 H -0.08 0.24 -0.50 -0.55 8.46 7.57 1xffA1 ARG 114 HA -0.12 0.05 0.46 -0.75 4.34 3.97 1xffA1 ARG 114 HB2 -0.19 0.02 0.14 -0.04 1.90 1.83 1xffA1 ARG 114 HB3 -0.31 -0.07 0.10 -0.04 1.80 1.49 1xffA1 ARG 114 HG2 -0.75 -0.05 0.03 -0.04 1.67 0.86 1xffA1 ARG 114 HG3 -0.38 0.02 0.00 -0.04 1.67 1.27 1xffA1 ARG 114 HD2 -0.69 0.01 -0.13 -0.04 3.22 2.37 1xffA1 ARG 114 HD3 -2.34 -0.04 -0.03 -0.04 3.22 0.77 1xffA1 GLY 115 H -0.03 0.63 -0.36 -0.55 8.43 8.12 1xffA1 GLY 115 HA2 -0.08 -0.02 0.21 -0.51 4.01 3.61 1xffA1 GLY 115 HA3 -0.16 0.09 0.62 -0.51 4.01 4.04 1xffA1 TYR 116 H 0.05 0.53 0.09 -0.55 8.29 8.41 1xffA1 TYR 116 HA -0.22 0.06 0.65 -0.75 4.56 4.29 1xffA1 TYR 116 HB2 -0.20 0.02 -0.19 -0.04 3.06 2.65 1xffA1 TYR 116 HB3 -1.04 -0.04 -0.17 -0.04 2.98 1.68 1xffA1 TYR 116 HD2 -0.30 0.06 -0.03 -0.04 7.15 6.84 1xffA1 TYR 116 HE2 0.14 -0.02 -0.06 -0.04 6.85 6.87 1xffA1 THR 117 H -0.14 0.14 0.16 -0.55 8.28 7.90 1xffA1 THR 117 HA 0.08 0.16 0.87 -0.75 4.39 4.75 1xffA1 THR 117 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 1xffA1 THR 117 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.02 1xffA1 PHE 118 H 0.35 0.22 0.09 -0.55 8.34 8.45 1xffA1 PHE 118 HA 0.18 0.07 0.82 -0.75 4.62 4.94 1xffA1 PHE 118 HB2 0.04 0.02 0.12 -0.04 3.15 3.29 1xffA1 PHE 118 HB3 0.04 0.10 0.01 -0.04 3.06 3.17 1xffA1 PHE 118 HD2 0.01 0.02 -0.12 -0.04 7.28 7.15 1xffA1 PHE 118 HE2 -0.00 -0.03 -0.27 -0.04 7.38 7.04 1xffA1 PHE 118 HZ 0.01 0.01 -0.10 -0.04 7.32 7.20 1xffA1 VAL 119 H 0.10 0.14 0.16 -0.55 8.24 8.09 1xffA1 VAL 119 HA 0.09 0.18 0.72 -0.75 4.13 4.37 1xffA1 VAL 119 HB 0.07 -0.01 0.08 -0.04 2.12 2.21 1xffA1 VAL 119 HG13 0.06 0.02 -0.07 -0.04 0.97 0.95 1xffA1 VAL 119 HG23 0.08 0.01 -0.02 -0.04 0.95 0.98 1xffA1 SER 120 H 0.12 0.01 0.01 -0.55 8.46 8.06 1xffA1 SER 120 HA 0.09 0.24 0.86 -0.75 4.49 4.92 1xffA1 SER 120 HB2 0.12 0.02 0.02 -0.04 3.95 4.08 1xffA1 SER 120 HB3 0.12 0.13 -0.02 -0.04 3.93 4.12 1xffA1 GLU 121 H 0.06 0.14 0.05 -0.55 8.60 8.31 1xffA1 GLU 121 HA 0.04 0.28 0.85 -0.75 4.29 4.71 1xffA1 GLU 121 HB2 0.03 -0.04 0.11 -0.04 2.09 2.16 1xffA1 GLU 121 HB3 0.04 0.07 0.03 -0.04 1.99 2.08 1xffA1 GLU 121 HG2 0.06 -0.05 0.10 -0.04 2.34 2.41 1xffA1 GLU 121 HG3 0.05 -0.11 0.08 -0.04 2.34 2.32 1xffA1 THR 122 H -0.04 -0.01 -0.30 -0.55 8.28 7.39 1xffA1 THR 122 HA 0.03 0.42 0.53 -0.75 4.39 4.62 1xffA1 THR 122 HB -0.02 -0.14 0.16 -0.04 4.32 4.28 1xffA1 THR 122 HG23 0.12 0.11 0.08 -0.04 1.22 1.48 1xffA1 ASP 123 H -0.15 0.19 0.22 -0.55 8.40 8.11 1xffA1 ASP 123 HA -0.21 0.16 0.66 -0.75 4.63 4.48 1xffA1 ASP 123 HB2 -0.28 0.03 0.14 -0.04 2.71 2.56 1xffA1 ASP 123 HB3 -0.93 0.09 0.16 -0.04 2.70 1.98 1xffA1 THR 124 H -0.07 0.12 -0.05 -0.55 8.28 7.73 1xffA1 THR 124 HA -0.26 0.07 0.17 -0.75 4.39 3.63 1xffA1 THR 124 HB -0.37 0.01 -0.04 -0.04 4.32 3.88 1xffA1 THR 124 HG23 -0.38 0.01 -0.22 -0.04 1.22 0.59 1xffA1 GLU 125 H -0.30 0.14 -0.51 -0.55 8.60 7.38 1xffA1 GLU 125 HA -0.36 0.04 0.19 -0.75 4.29 3.40 1xffA1 GLU 125 HB2 -0.47 -0.04 0.02 -0.04 2.09 1.57 1xffA1 GLU 125 HB3 0.05 0.14 -0.06 -0.04 1.99 2.09 1xffA1 GLU 125 HG2 -0.61 0.02 -0.04 -0.04 2.34 1.66 1xffA1 GLU 125 HG3 -0.38 0.05 0.06 -0.04 2.34 2.03 1xffA1 VAL 126 H -0.01 0.43 -0.42 -0.55 8.24 7.69 1xffA1 VAL 126 HA 0.24 0.05 0.31 -0.75 4.13 3.97 1xffA1 VAL 126 HB 0.07 -0.00 -0.07 -0.04 2.12 2.07 1xffA1 VAL 126 HG13 0.06 0.03 0.04 -0.04 0.97 1.06 1xffA1 VAL 126 HG23 -0.09 0.06 -0.16 -0.04 0.95 0.72 1xffA1 ILE 127 H -0.19 0.41 -0.32 -0.55 8.25 7.60 1xffA1 ILE 127 HA -0.14 0.05 0.20 -0.75 4.18 3.53 1xffA1 ILE 127 HB -0.21 0.10 -0.03 -0.04 1.89 1.71 1xffA1 ILE 127 HG12 -0.36 0.01 -0.16 -0.04 1.49 0.94 1xffA1 ILE 127 HG13 -0.36 -0.02 -0.08 -0.04 1.21 0.71 1xffA1 ILE 127 HG23 -0.12 -0.01 -0.27 -0.04 0.93 0.50 1xffA1 ILE 127 HD13 -0.66 -0.01 -0.19 -0.04 0.88 -0.03 1xffA1 ALA 128 H -0.23 0.26 -0.32 -0.55 8.40 7.57 1xffA1 ALA 128 HA -0.14 0.01 0.16 -0.75 4.34 3.61 1xffA1 ALA 128 HB3 -0.30 0.03 -0.29 -0.04 1.41 0.81 1xffA1 HIS 129 H -0.44 0.50 -0.18 -0.55 8.41 7.75 1xffA1 HIS 129 HA -0.45 0.01 0.44 -0.75 4.63 3.88 1xffA1 HIS 129 HB2 -0.41 0.06 0.04 -0.04 3.26 2.91 1xffA1 HIS 129 HB3 -1.05 0.00 -0.04 -0.04 3.20 2.07 1xffA1 HIS 129 HD2 -2.02 -0.06 -0.19 -0.04 6.97 4.66 1xffA1 HIS 129 HE1 -0.11 -0.05 0.10 -0.04 7.75 7.66 1xffA1 LEU 130 H -0.10 0.67 -0.25 -0.55 8.37 8.15 1xffA1 LEU 130 HA 0.02 0.03 0.37 -0.75 4.35 4.01 1xffA1 LEU 130 HB2 -0.04 -0.00 0.01 -0.04 1.64 1.57 1xffA1 LEU 130 HB3 -0.05 0.05 0.07 -0.04 1.64 1.67 1xffA1 LEU 130 HG 0.05 -0.04 -0.24 -0.04 1.64 1.37 1xffA1 LEU 130 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.94 1xffA1 LEU 130 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1xffA1 VAL 131 H -0.04 0.68 -0.14 -0.55 8.24 8.18 1xffA1 VAL 131 HA 0.03 0.03 0.32 -0.75 4.13 3.76 1xffA1 VAL 131 HB -0.04 0.08 -0.00 -0.04 2.12 2.13 1xffA1 VAL 131 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 1xffA1 VAL 131 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.83 1xffA1 ASN 132 H -0.03 0.51 -0.29 -0.55 8.53 8.17 1xffA1 ASN 132 HA 0.02 -0.04 0.42 -0.75 4.76 4.40 1xffA1 ASN 132 HB2 -0.06 0.03 0.14 -0.04 2.88 2.95 1xffA1 ASN 132 HB3 0.01 0.11 0.17 -0.04 2.79 3.04 1xffA1 ASN 132 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.86 1xffA1 ASN 132 HD22 -0.26 0.27 0.09 -0.04 7.74 7.81 1xffA1 TRP 133 H 0.19 0.66 -0.16 -0.55 7.97 8.11 1xffA1 TRP 133 HA 0.19 -0.00 0.35 -0.75 4.62 4.40 1xffA1 TRP 133 HB2 0.07 -0.01 0.08 -0.04 3.23 3.33 1xffA1 TRP 133 HB3 -0.02 0.14 0.20 -0.04 3.23 3.51 1xffA1 TRP 133 HD1 0.02 0.01 -0.15 -0.04 7.22 7.06 1xffA1 TRP 133 HE1 0.03 -0.02 -0.09 -0.04 10.20 10.08 1xffA1 TRP 133 HE3 0.28 -0.00 0.00 -0.04 7.59 7.83 1xffA1 TRP 133 HZ2 0.03 -0.02 -0.04 -0.04 7.44 7.37 1xffA1 TRP 133 HZ3 0.03 0.06 0.02 -0.04 7.13 7.20 1xffA1 TRP 133 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.16 1xffA1 GLU 134 H 0.17 0.68 -0.06 -0.55 8.60 8.84 1xffA1 GLU 134 HA -0.18 0.03 0.37 -0.75 4.29 3.75 1xffA1 GLU 134 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 1xffA1 GLU 134 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 1xffA1 GLU 134 HG2 0.25 0.09 -0.02 -0.04 2.34 2.62 1xffA1 GLU 134 HG3 0.10 -0.03 -0.14 -0.04 2.34 2.23 1xffA1 LEU 135 H 0.00 0.60 -0.28 -0.55 8.37 8.15 1xffA1 LEU 135 HA -0.02 0.05 0.28 -0.75 4.35 3.91 1xffA1 LEU 135 HB2 0.07 0.19 0.13 -0.04 1.64 1.99 1xffA1 LEU 135 HB3 0.08 -0.05 -0.13 -0.04 1.64 1.50 1xffA1 LEU 135 HG 0.04 -0.02 -0.09 -0.04 1.64 1.53 1xffA1 LEU 135 HD13 0.15 -0.04 -0.10 -0.04 0.93 0.90 1xffA1 LEU 135 HD23 0.03 -0.03 -0.27 -0.04 0.89 0.57 1xffA1 LYS 136 H -0.12 0.46 -0.33 -0.55 8.42 7.88 1xffA1 LYS 136 HA -0.07 -0.04 0.38 -0.75 4.32 3.84 1xffA1 LYS 136 HB2 -0.37 0.22 0.16 -0.04 1.87 1.84 1xffA1 LYS 136 HB3 -0.23 -0.07 0.03 -0.04 1.79 1.48 1xffA1 LYS 136 HG2 0.01 -0.09 0.02 -0.04 1.46 1.36 1xffA1 LYS 136 HG3 0.05 0.19 0.03 -0.04 1.46 1.69 1xffA1 LYS 136 HD2 0.09 0.03 -0.02 -0.04 1.69 1.74 1xffA1 LYS 136 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 1xffA1 LYS 136 HE2 0.20 -0.02 -0.10 -0.04 2.99 3.03 1xffA1 LYS 136 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1xffA1 GLN 137 H -0.31 0.37 -0.45 -0.55 8.47 7.54 1xffA1 GLN 137 HA -0.23 -0.02 0.38 -0.75 4.36 3.73 1xffA1 GLN 137 HB2 -0.17 0.17 0.07 -0.04 2.15 2.18 1xffA1 GLN 137 HB3 -0.16 -0.12 0.12 -0.04 2.02 1.82 1xffA1 GLN 137 HG2 -0.63 0.18 0.10 -0.04 2.40 2.01 1xffA1 GLN 137 HG3 -0.28 -0.09 0.00 -0.04 2.39 1.98 1xffA1 GLN 137 HE21 -1.75 -0.07 -0.06 -0.04 6.97 5.05 1xffA1 GLN 137 HE22 -2.05 0.37 0.02 -0.04 7.69 5.98 1xffA1 GLY 138 H -0.10 0.41 -0.68 -0.55 8.43 7.51 1xffA1 GLY 138 HA2 -0.05 -0.03 0.29 -0.51 4.01 3.71 1xffA1 GLY 138 HA3 -0.06 0.10 0.80 -0.51 4.01 4.34 1xffA1 GLY 139 H -0.04 0.06 0.11 -0.55 8.43 8.01 1xffA1 GLY 139 HA2 -0.05 -0.04 0.28 -0.51 4.01 3.70 1xffA1 GLY 139 HA3 -0.05 0.18 0.58 -0.51 4.01 4.21 1xffA1 THR 140 H -0.06 0.06 0.12 -0.55 8.28 7.86 1xffA1 THR 140 HA -0.07 0.23 0.70 -0.75 4.39 4.49 1xffA1 THR 140 HB -0.08 -0.05 0.13 -0.04 4.32 4.29 1xffA1 THR 140 HG23 -0.08 0.04 0.02 -0.04 1.22 1.16 1xffA1 LEU 141 H -0.04 0.18 0.10 -0.55 8.37 8.07 1xffA1 LEU 141 HA 0.02 0.15 0.40 -0.75 4.35 4.16 1xffA1 LEU 141 HB2 0.05 0.06 0.07 -0.04 1.64 1.78 1xffA1 LEU 141 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 1xffA1 LEU 141 HG 0.02 -0.02 -0.28 -0.04 1.64 1.33 1xffA1 LEU 141 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 1xffA1 LEU 141 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 1xffA1 ARG 142 H -0.04 0.09 -0.15 -0.55 8.46 7.81 1xffA1 ARG 142 HA -0.03 0.08 0.30 -0.75 4.34 3.94 1xffA1 ARG 142 HB2 -0.05 0.01 0.02 -0.04 1.90 1.84 1xffA1 ARG 142 HB3 -0.11 -0.05 0.00 -0.04 1.80 1.60 1xffA1 ARG 142 HG2 -0.27 0.04 -0.28 -0.04 1.67 1.12 1xffA1 ARG 142 HG3 -0.13 0.02 -0.10 -0.04 1.67 1.42 1xffA1 ARG 142 HD2 -1.13 0.06 -0.11 -0.04 3.22 1.99 1xffA1 ARG 142 HD3 -0.14 -0.02 -0.06 -0.04 3.22 2.95 1xffA1 GLU 143 H -0.07 0.00 -0.36 -0.55 8.60 7.62 1xffA1 GLU 143 HA -0.08 0.07 0.35 -0.75 4.29 3.88 1xffA1 GLU 143 HB2 -0.06 0.02 0.11 -0.04 2.09 2.12 1xffA1 GLU 143 HB3 -0.05 0.12 -0.06 -0.04 1.99 1.96 1xffA1 GLU 143 HG2 -0.08 0.09 -0.01 -0.04 2.34 2.29 1xffA1 GLU 143 HG3 -0.10 -0.10 -0.00 -0.04 2.34 2.09 1xffA1 ALA 144 H -0.03 0.54 -0.19 -0.55 8.40 8.17 1xffA1 ALA 144 HA -0.01 0.10 0.32 -0.75 4.34 4.00 1xffA1 ALA 144 HB3 0.00 0.03 -0.09 -0.04 1.41 1.32 1xffA1 VAL 145 H -0.00 0.57 -0.22 -0.55 8.24 8.04 1xffA1 VAL 145 HA 0.02 -0.02 0.42 -0.75 4.13 3.79 1xffA1 VAL 145 HB 0.01 0.09 0.04 -0.04 2.12 2.22 1xffA1 VAL 145 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.75 1xffA1 VAL 145 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 1xffA1 LEU 146 H -0.02 0.56 -0.20 -0.55 8.37 8.16 1xffA1 LEU 146 HA 0.01 -0.02 0.33 -0.75 4.35 3.92 1xffA1 LEU 146 HB2 -0.05 0.11 0.13 -0.04 1.64 1.79 1xffA1 LEU 146 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.53 1xffA1 LEU 146 HG -0.06 -0.02 -0.04 -0.04 1.64 1.48 1xffA1 LEU 146 HD13 -0.19 -0.03 -0.13 -0.04 0.93 0.54 1xffA1 LEU 146 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.80 1xffA1 ARG 147 H 0.00 0.34 -0.41 -0.55 8.46 7.84 1xffA1 ARG 147 HA 0.02 0.09 0.61 -0.75 4.34 4.31 1xffA1 ARG 147 HB2 0.02 0.10 0.11 -0.04 1.90 2.09 1xffA1 ARG 147 HB3 0.04 -0.05 -0.04 -0.04 1.80 1.71 1xffA1 ARG 147 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 1xffA1 ARG 147 HG3 -0.01 0.10 -0.02 -0.04 1.67 1.70 1xffA1 ARG 147 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 1xffA1 ARG 147 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.07 1xffA1 ALA 148 H 0.03 0.45 -0.11 -0.55 8.40 8.22 1xffA1 ALA 148 HA 0.05 0.04 0.46 -0.75 4.34 4.14 1xffA1 ALA 148 HB3 0.02 -0.02 -0.07 -0.04 1.41 1.31 1xffA1 ILE 149 H 0.05 0.62 -0.07 -0.55 8.25 8.30 1xffA1 ILE 149 HA 0.09 -0.08 0.20 -0.75 4.18 3.64 1xffA1 ILE 149 HB 0.07 0.14 0.02 -0.04 1.89 2.08 1xffA1 ILE 149 HG12 0.06 0.26 -0.04 -0.04 1.49 1.73 1xffA1 ILE 149 HG13 0.10 -0.06 -0.13 -0.04 1.21 1.07 1xffA1 ILE 149 HG23 0.13 -0.02 -0.20 -0.04 0.93 0.81 1xffA1 ILE 149 HD13 0.14 -0.04 -0.15 -0.04 0.88 0.79 1xffA1 PRO 150 HA 0.05 0.03 0.44 -0.51 4.44 4.45 1xffA1 PRO 150 HB2 0.03 0.07 -0.07 -0.04 2.28 2.27 1xffA1 PRO 150 HB3 0.03 -0.07 0.07 -0.04 2.02 2.02 1xffA1 PRO 150 HG2 0.03 0.13 0.09 -0.04 2.03 2.24 1xffA1 PRO 150 HG3 0.04 -0.09 0.06 -0.04 2.03 2.00 1xffA1 PRO 150 HD2 0.04 0.21 -0.72 -0.04 3.68 3.17 1xffA1 PRO 150 HD3 0.05 0.05 -0.05 -0.04 3.65 3.66 1xffA1 GLN 151 H 0.03 0.52 -0.46 -0.55 8.47 8.01 1xffA1 GLN 151 HA 0.02 0.05 0.57 -0.75 4.36 4.24 1xffA1 GLN 151 HB2 0.01 0.11 0.04 -0.04 2.15 2.28 1xffA1 GLN 151 HB3 0.00 -0.13 0.05 -0.04 2.02 1.90 1xffA1 GLN 151 HG2 0.03 -0.07 -0.04 -0.04 2.40 2.28 1xffA1 GLN 151 HG3 0.04 0.16 0.01 -0.04 2.39 2.56 1xffA1 GLN 151 HE21 0.14 -0.10 -0.11 -0.04 6.97 6.86 1xffA1 GLN 151 HE22 0.07 0.49 -0.05 -0.04 7.69 8.16 1xffA1 LEU 152 H 0.04 0.55 -0.27 -0.55 8.37 8.13 1xffA1 LEU 152 HA -0.05 -0.03 0.51 -0.75 4.35 4.03 1xffA1 LEU 152 HB2 0.01 0.14 0.00 -0.04 1.64 1.76 1xffA1 LEU 152 HB3 -0.28 -0.12 -0.10 -0.04 1.64 1.09 1xffA1 LEU 152 HG -0.05 0.18 -0.17 -0.04 1.64 1.56 1xffA1 LEU 152 HD13 -0.24 -0.03 -0.19 -0.04 0.93 0.43 1xffA1 LEU 152 HD23 -0.16 -0.02 -0.23 -0.04 0.89 0.43 1xffA1 ARG 153 H -0.00 0.02 0.16 -0.55 8.46 8.09 1xffA1 ARG 153 HA 0.11 0.28 0.83 -0.75 4.34 4.80 1xffA1 ARG 153 HB2 0.02 -0.18 0.11 -0.04 1.90 1.81 1xffA1 ARG 153 HB3 0.04 -0.01 0.02 -0.04 1.80 1.82 1xffA1 ARG 153 HG2 0.04 0.11 -0.03 -0.04 1.67 1.75 1xffA1 ARG 153 HG3 0.02 0.10 -0.33 -0.04 1.67 1.42 1xffA1 ARG 153 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1xffA1 ARG 153 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.12 1xffA1 GLY 154 H 0.15 0.36 0.20 -0.55 8.43 8.59 1xffA1 GLY 154 HA2 0.12 -0.04 0.36 -0.51 4.01 3.94 1xffA1 GLY 154 HA3 0.20 0.28 0.84 -0.51 4.01 4.82 1xffA1 ALA 155 H 0.15 0.16 0.24 -0.55 8.40 8.40 1xffA1 ALA 155 HA 0.00 0.32 1.06 -0.75 4.34 4.97 1xffA1 ALA 155 HB3 0.03 0.02 0.19 -0.04 1.41 1.61 1xffA1 TYR 156 H -0.24 0.72 -0.01 -0.55 8.29 8.21 1xffA1 TYR 156 HA 0.08 0.24 0.78 -0.75 4.56 4.92 1xffA1 TYR 156 HB2 0.38 0.08 -0.15 -0.04 3.06 3.34 1xffA1 TYR 156 HB3 0.24 -0.04 -0.54 -0.04 2.98 2.61 1xffA1 TYR 156 HD2 0.08 -0.05 -0.58 -0.04 7.15 6.56 1xffA1 TYR 156 HE2 0.02 -0.00 -0.28 -0.04 6.85 6.55 1xffA1 GLY 157 H 0.25 0.57 0.30 -0.55 8.43 9.00 1xffA1 GLY 157 HA2 0.09 0.25 0.74 -0.51 4.01 4.57 1xffA1 GLY 157 HA3 0.10 0.07 0.33 -0.51 4.01 4.00 1xffA1 THR 158 H 0.17 0.50 0.31 -0.55 8.28 8.71 1xffA1 THR 158 HA 0.20 0.21 0.85 -0.75 4.39 4.90 1xffA1 THR 158 HB 0.23 0.00 -0.27 -0.04 4.32 4.25 1xffA1 THR 158 HG23 0.15 -0.01 -0.16 -0.04 1.22 1.16 1xffA1 VAL 159 H 0.11 0.49 0.30 -0.55 8.24 8.59 1xffA1 VAL 159 HA 0.07 0.29 1.04 -0.75 4.13 4.78 1xffA1 VAL 159 HB 0.08 -0.07 0.04 -0.04 2.12 2.13 1xffA1 VAL 159 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 1xffA1 VAL 159 HG23 0.08 -0.02 -0.27 -0.04 0.95 0.70 1xffA1 ILE 160 H 0.05 0.74 0.37 -0.55 8.25 8.85 1xffA1 ILE 160 HA 0.02 0.28 1.01 -0.75 4.18 4.74 1xffA1 ILE 160 HB 0.03 -0.05 -0.01 -0.04 1.89 1.82 1xffA1 ILE 160 HG12 -0.00 0.02 -0.25 -0.04 1.49 1.22 1xffA1 ILE 160 HG13 0.04 -0.14 -0.68 -0.04 1.21 0.38 1xffA1 ILE 160 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.69 1xffA1 ILE 160 HD13 0.02 -0.00 -0.23 -0.04 0.88 0.63 1xffA1 MET 161 H 0.02 0.66 0.40 -0.55 8.47 9.00 1xffA1 MET 161 HA 0.04 0.18 0.80 -0.75 4.52 4.79 1xffA1 MET 161 HB2 0.03 0.05 0.06 -0.04 2.15 2.25 1xffA1 MET 161 HB3 0.03 0.01 -0.09 -0.04 2.03 1.94 1xffA1 MET 161 HG2 0.02 0.00 -0.12 -0.04 2.63 2.50 1xffA1 MET 161 HG3 0.03 -0.02 -0.31 -0.04 2.56 2.21 1xffA1 MET 161 HE3 0.02 0.01 -0.30 -0.04 2.10 1.79 1xffA1 ASP 162 H 0.06 0.37 0.10 -0.55 8.40 8.38 1xffA1 ASP 162 HA 0.10 0.30 0.77 -0.75 4.63 5.05 1xffA1 ASP 162 HB2 0.13 0.02 -0.07 -0.04 2.71 2.75 1xffA1 ASP 162 HB3 0.14 0.04 0.17 -0.04 2.70 3.01 1xffA1 SER 163 H 0.08 0.72 0.23 -0.55 8.46 8.93 1xffA1 SER 163 HA 0.01 0.04 0.16 -0.75 4.49 3.95 1xffA1 SER 163 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 1xffA1 SER 163 HB3 0.03 0.02 0.03 -0.04 3.93 3.97 1xffA1 ARG 164 H -0.05 -0.02 -0.46 -0.55 8.46 7.38 1xffA1 ARG 164 HA -0.18 0.17 0.59 -0.75 4.34 4.17 1xffA1 ARG 164 HB2 -0.46 -0.05 -0.04 -0.04 1.90 1.31 1xffA1 ARG 164 HB3 -0.55 0.03 0.04 -0.04 1.80 1.28 1xffA1 ARG 164 HG2 -0.21 0.06 0.02 -0.04 1.67 1.50 1xffA1 ARG 164 HG3 -0.16 -0.08 -0.01 -0.04 1.67 1.38 1xffA1 ARG 164 HD2 -0.35 0.03 -0.00 -0.04 3.22 2.85 1xffA1 ARG 164 HD3 -0.57 -0.01 0.00 -0.04 3.22 2.60 1xffA1 HIS 165 H -0.04 0.49 -0.38 -0.55 8.41 7.93 1xffA1 HIS 165 HA -0.02 0.21 0.83 -0.75 4.63 4.89 1xffA1 HIS 165 HB2 -0.00 -0.03 0.20 -0.04 3.26 3.38 1xffA1 HIS 165 HB3 -0.01 -0.08 0.15 -0.04 3.20 3.22 1xffA1 HIS 165 HD2 -0.03 0.05 0.05 -0.04 6.97 7.00 1xffA1 HIS 165 HE1 -0.05 0.04 -0.06 -0.04 7.75 7.64 1xffA1 PRO 166 HA 0.03 0.11 0.34 -0.51 4.44 4.41 1xffA1 PRO 166 HB2 0.00 -0.03 0.02 -0.04 2.28 2.23 1xffA1 PRO 166 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 1xffA1 PRO 166 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.95 1xffA1 PRO 166 HG3 -0.03 0.09 -0.01 -0.04 2.03 2.03 1xffA1 PRO 166 HD2 0.01 0.10 0.02 -0.04 3.68 3.77 1xffA1 PRO 166 HD3 -0.04 0.25 -0.43 -0.04 3.65 3.39 1xffA1 ASP 167 H 0.05 0.10 -0.71 -0.55 8.40 7.29 1xffA1 ASP 167 HA 0.00 0.15 0.52 -0.75 4.63 4.55 1xffA1 ASP 167 HB2 0.00 -0.06 0.14 -0.04 2.71 2.75 1xffA1 ASP 167 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 1xffA1 THR 168 H 0.03 0.35 -0.13 -0.55 8.28 7.98 1xffA1 THR 168 HA 0.01 0.31 1.00 -0.75 4.39 4.95 1xffA1 THR 168 HB 0.03 -0.02 0.03 -0.04 4.32 4.31 1xffA1 THR 168 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.02 1xffA1 LEU 169 H 0.02 0.68 0.36 -0.55 8.37 8.88 1xffA1 LEU 169 HA 0.03 0.24 0.98 -0.75 4.35 4.84 1xffA1 LEU 169 HB2 0.02 -0.04 0.02 -0.04 1.64 1.60 1xffA1 LEU 169 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 1xffA1 LEU 169 HG 0.01 -0.00 -0.26 -0.04 1.64 1.35 1xffA1 LEU 169 HD13 0.01 0.01 -0.21 -0.04 0.93 0.71 1xffA1 LEU 169 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1xffA1 LEU 170 H 0.04 0.63 0.35 -0.55 8.37 8.84 1xffA1 LEU 170 HA 0.05 0.34 1.13 -0.75 4.35 5.12 1xffA1 LEU 170 HB2 0.04 0.00 0.03 -0.04 1.64 1.67 1xffA1 LEU 170 HB3 0.05 0.01 -0.15 -0.04 1.64 1.51 1xffA1 LEU 170 HG 0.02 -0.02 -0.33 -0.04 1.64 1.27 1xffA1 LEU 170 HD13 0.05 0.06 -0.13 -0.04 0.93 0.87 1xffA1 LEU 170 HD23 0.03 0.01 -0.23 -0.04 0.89 0.66 1xffA1 ALA 171 H 0.07 0.56 0.38 -0.55 8.40 8.86 1xffA1 ALA 171 HA 0.07 0.31 1.09 -0.75 4.34 5.06 1xffA1 ALA 171 HB3 0.06 -0.02 -0.07 -0.04 1.41 1.34 1xffA1 ALA 172 H 0.09 0.54 0.32 -0.55 8.40 8.81 1xffA1 ALA 172 HA 0.06 0.30 1.06 -0.75 4.34 5.02 1xffA1 ALA 172 HB3 0.11 -0.00 -0.10 -0.04 1.41 1.38 1xffA1 ARG 173 H 0.02 0.69 0.22 -0.55 8.46 8.84 1xffA1 ARG 173 HA -0.02 0.18 0.99 -0.75 4.34 4.73 1xffA1 ARG 173 HB2 0.03 -0.03 -0.02 -0.04 1.90 1.83 1xffA1 ARG 173 HB3 0.01 0.07 0.18 -0.04 1.80 2.02 1xffA1 ARG 173 HG2 -0.02 -0.22 -0.32 -0.04 1.67 1.07 1xffA1 ARG 173 HG3 -0.01 0.33 0.01 -0.04 1.67 1.95 1xffA1 ARG 173 HD2 0.05 -0.07 -0.04 -0.04 3.22 3.11 1xffA1 ARG 173 HD3 0.03 0.03 -0.68 -0.04 3.22 2.56 1xffA1 SER 174 H -0.24 0.70 0.30 -0.55 8.46 8.66 1xffA1 SER 174 HA -0.17 0.03 0.93 -0.75 4.49 4.52 1xffA1 SER 174 HB2 -0.34 -0.01 -0.31 -0.04 3.95 3.25 1xffA1 SER 174 HB3 -1.51 0.04 0.05 -0.04 3.93 2.46 1xffA1 GLY 175 H -0.10 0.09 0.04 -0.55 8.43 7.91 1xffA1 GLY 175 HA2 -0.05 0.01 0.29 -0.51 4.01 3.76 1xffA1 GLY 175 HA3 -0.07 0.13 0.82 -0.51 4.01 4.38 1xffA1 SER 176 H -0.06 0.18 -0.04 -0.55 8.46 7.99 1xffA1 SER 176 HA -0.01 0.18 0.55 -0.75 4.49 4.47 1xffA1 SER 176 HB2 0.02 0.06 -0.50 -0.04 3.95 3.48 1xffA1 SER 176 HB3 0.03 -0.09 -0.48 -0.04 3.93 3.36 1xffA1 PRO 177 HA 0.05 0.02 0.28 -0.51 4.44 4.27 1xffA1 PRO 177 HB2 0.05 0.20 0.05 -0.04 2.28 2.53 1xffA1 PRO 177 HB3 0.08 -0.01 0.06 -0.04 2.02 2.11 1xffA1 PRO 177 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 1xffA1 PRO 177 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 1xffA1 PRO 177 HD2 0.01 0.15 0.19 -0.04 3.68 3.99 1xffA1 PRO 177 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 1xffA1 LEU 178 H 0.07 0.29 0.24 -0.55 8.37 8.43 1xffA1 LEU 178 HA 0.04 0.23 0.61 -0.75 4.35 4.48 1xffA1 LEU 178 HB2 0.05 -0.07 -0.03 -0.04 1.64 1.56 1xffA1 LEU 178 HB3 0.05 -0.02 -0.12 -0.04 1.64 1.51 1xffA1 LEU 178 HG 0.06 0.09 -0.34 -0.04 1.64 1.41 1xffA1 LEU 178 HD13 0.07 -0.03 -0.24 -0.04 0.93 0.69 1xffA1 LEU 178 HD23 0.07 0.01 -0.17 -0.04 0.89 0.76 1xffA1 VAL 179 H 0.01 0.70 0.28 -0.55 8.24 8.68 1xffA1 VAL 179 HA -0.09 0.15 0.99 -0.75 4.13 4.43 1xffA1 VAL 179 HB -0.27 -0.00 -0.21 -0.04 2.12 1.60 1xffA1 VAL 179 HG13 -0.11 0.01 -0.26 -0.04 0.97 0.57 1xffA1 VAL 179 HG23 -0.54 0.01 -0.27 -0.04 0.95 0.11 1xffA1 ILE 180 H -0.01 0.73 0.33 -0.55 8.25 8.75 1xffA1 ILE 180 HA 0.08 0.23 1.00 -0.75 4.18 4.73 1xffA1 ILE 180 HB 0.02 -0.07 0.15 -0.04 1.89 1.95 1xffA1 ILE 180 HG12 0.04 0.06 -0.05 -0.04 1.49 1.49 1xffA1 ILE 180 HG13 0.03 -0.09 -0.15 -0.04 1.21 0.96 1xffA1 ILE 180 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 1xffA1 ILE 180 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 1xffA1 GLY 181 H 0.16 0.57 0.12 -0.55 8.43 8.74 1xffA1 GLY 181 HA2 -0.15 0.27 0.90 -0.51 4.01 4.52 1xffA1 GLY 181 HA3 0.09 -0.01 0.19 -0.51 4.01 3.77 1xffA1 LEU 182 H -0.19 0.69 0.27 -0.55 8.37 8.59 1xffA1 LEU 182 HA -0.00 0.08 0.73 -0.75 4.35 4.40 1xffA1 LEU 182 HB2 -0.08 -0.06 0.10 -0.04 1.64 1.56 1xffA1 LEU 182 HB3 -0.03 0.07 0.00 -0.04 1.64 1.64 1xffA1 LEU 182 HG -0.05 -0.02 -0.22 -0.04 1.64 1.31 1xffA1 LEU 182 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.71 1xffA1 LEU 182 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 1xffA1 GLY 183 H 0.00 0.40 0.40 -0.55 8.43 8.69 1xffA1 GLY 183 HA2 0.07 0.16 0.90 -0.51 4.01 4.63 1xffA1 GLY 183 HA3 0.17 0.01 0.29 -0.51 4.01 3.96 1xffA1 MET 184 H 0.05 0.19 0.15 -0.55 8.47 8.31 1xffA1 MET 184 HA -0.00 0.18 0.98 -0.75 4.52 4.92 1xffA1 MET 184 HB2 0.02 -0.00 0.24 -0.04 2.15 2.36 1xffA1 MET 184 HB3 0.00 0.01 0.09 -0.04 2.03 2.09 1xffA1 MET 184 HG2 -0.00 0.05 -0.01 -0.04 2.63 2.62 1xffA1 MET 184 HG3 0.00 -0.00 -0.02 -0.04 2.56 2.50 1xffA1 MET 184 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1xffA1 GLY 185 H -0.02 0.26 0.17 -0.55 8.43 8.30 1xffA1 GLY 185 HA2 -0.02 0.04 0.34 -0.51 4.01 3.85 1xffA1 GLY 185 HA3 -0.01 0.02 0.54 -0.51 4.01 4.04 1xffA1 GLU 186 H -0.05 0.16 -0.43 -0.55 8.60 7.73 1xffA1 GLU 186 HA -0.16 0.16 0.69 -0.75 4.29 4.22 1xffA1 GLU 186 HB2 -0.41 0.07 0.10 -0.04 2.09 1.81 1xffA1 GLU 186 HB3 -0.10 -0.12 0.17 -0.04 1.99 1.90 1xffA1 GLU 186 HG2 0.01 0.01 -0.26 -0.04 2.34 2.07 1xffA1 GLU 186 HG3 0.04 -0.03 -0.19 -0.04 2.34 2.12 1xffA1 ASN 187 H -0.41 0.60 0.36 -0.55 8.53 8.54 1xffA1 ASN 187 HA -0.23 0.13 0.95 -0.75 4.76 4.86 1xffA1 ASN 187 HB2 -0.14 0.09 -0.04 -0.04 2.88 2.75 1xffA1 ASN 187 HB3 -0.09 -0.02 0.02 -0.04 2.79 2.66 1xffA1 ASN 187 HD21 -0.04 -0.10 -0.43 -0.04 7.03 6.42 1xffA1 ASN 187 HD22 -0.06 0.51 -0.17 -0.04 7.74 7.97 1xffA1 PHE 188 H 0.05 0.57 0.38 -0.55 8.34 8.79 1xffA1 PHE 188 HA 0.02 0.21 1.03 -0.75 4.62 5.12 1xffA1 PHE 188 HB2 0.02 -0.10 -0.02 -0.04 3.15 3.00 1xffA1 PHE 188 HB3 0.03 0.08 0.08 -0.04 3.06 3.21 1xffA1 PHE 188 HD2 -0.01 0.09 -0.17 -0.04 7.28 7.16 1xffA1 PHE 188 HE2 -0.01 -0.01 -0.20 -0.04 7.38 7.11 1xffA1 PHE 188 HZ -0.00 -0.01 -0.14 -0.04 7.32 7.12 1xffA1 ILE 189 H 0.19 0.64 0.34 -0.55 8.25 8.87 1xffA1 ILE 189 HA 0.11 0.25 0.92 -0.75 4.18 4.70 1xffA1 ILE 189 HB 0.06 0.03 -0.23 -0.04 1.89 1.72 1xffA1 ILE 189 HG12 0.07 -0.03 -0.22 -0.04 1.49 1.26 1xffA1 ILE 189 HG13 0.06 0.14 -0.03 -0.04 1.21 1.34 1xffA1 ILE 189 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.76 1xffA1 ILE 189 HD13 0.06 -0.01 -0.19 -0.04 0.88 0.69 1xffA1 ALA 190 H 0.06 0.65 0.34 -0.55 8.40 8.90 1xffA1 ALA 190 HA 0.06 0.21 0.41 -0.75 4.34 4.27 1xffA1 ALA 190 HB3 0.04 0.00 0.05 -0.04 1.41 1.45 1xffA1 SER 191 H 0.02 0.46 0.32 -0.55 8.46 8.72 1xffA1 SER 191 HA 0.03 0.23 0.67 -0.75 4.49 4.67 1xffA1 SER 191 HB2 0.02 0.11 0.19 -0.04 3.95 4.22 1xffA1 SER 191 HB3 0.04 -0.02 0.11 -0.04 3.93 4.01 1xffA1 ASP 192 H 0.00 0.17 -0.25 -0.55 8.40 7.78 1xffA1 ASP 192 HA 0.01 0.13 0.69 -0.75 4.63 4.71 1xffA1 ASP 192 HB2 0.02 0.18 -0.29 -0.04 2.71 2.58 1xffA1 ASP 192 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70 1xffA1 GLN 193 H -0.11 0.24 0.05 -0.55 8.47 8.11 1xffA1 GLN 193 HA -0.25 0.08 0.15 -0.75 4.36 3.59 1xffA1 GLN 193 HB2 -1.31 0.07 0.00 -0.04 2.15 0.87 1xffA1 GLN 193 HB3 -0.71 0.01 -0.01 -0.04 2.02 1.28 1xffA1 GLN 193 HG2 -0.16 -0.06 0.04 -0.04 2.40 2.18 1xffA1 GLN 193 HG3 -0.23 0.04 -0.19 -0.04 2.39 1.96 1xffA1 GLN 193 HE21 0.10 0.02 -0.08 -0.04 6.97 6.97 1xffA1 GLN 193 HE22 0.07 -0.02 -0.04 -0.04 7.69 7.65 1xffA1 LEU 194 H -0.04 0.04 -0.51 -0.55 8.37 7.32 1xffA1 LEU 194 HA -0.03 0.06 0.21 -0.75 4.35 3.84 1xffA1 LEU 194 HB2 0.07 0.01 -0.04 -0.04 1.64 1.64 1xffA1 LEU 194 HB3 0.01 0.09 -0.03 -0.04 1.64 1.67 1xffA1 LEU 194 HG -0.01 -0.10 0.00 -0.04 1.64 1.50 1xffA1 LEU 194 HD13 -0.05 0.02 0.00 -0.04 0.93 0.86 1xffA1 LEU 194 HD23 -0.05 0.01 -0.00 -0.04 0.89 0.81 1xffA1 ALA 195 H 0.00 0.36 -0.32 -0.55 8.40 7.90 1xffA1 ALA 195 HA 0.01 0.09 0.43 -0.75 4.34 4.12 1xffA1 ALA 195 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 1xffA1 LEU 196 H 0.03 0.50 -0.37 -0.55 8.37 7.98 1xffA1 LEU 196 HA -0.09 0.14 0.55 -0.75 4.35 4.20 1xffA1 LEU 196 HB2 0.32 0.10 -0.04 -0.04 1.64 1.98 1xffA1 LEU 196 HB3 0.06 -0.06 -0.04 -0.04 1.64 1.56 1xffA1 LEU 196 HG 0.07 -0.04 -0.24 -0.04 1.64 1.38 1xffA1 LEU 196 HD13 0.21 -0.03 -0.34 -0.04 0.93 0.73 1xffA1 LEU 196 HD23 -0.03 0.05 -0.21 -0.04 0.89 0.66 1xffA1 LEU 197 H 0.04 0.24 -0.14 -0.55 8.37 7.96 1xffA1 LEU 197 HA 0.11 0.26 0.32 -0.75 4.35 4.28 1xffA1 LEU 197 HB2 0.02 0.07 0.07 -0.04 1.64 1.75 1xffA1 LEU 197 HB3 0.04 -0.04 0.03 -0.04 1.64 1.62 1xffA1 LEU 197 HG 0.03 0.07 0.05 -0.04 1.64 1.75 1xffA1 LEU 197 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1xffA1 LEU 197 HD23 0.18 -0.01 0.06 -0.04 0.89 1.07 1xffA1 PRO 198 HA -0.03 0.04 0.39 -0.51 4.44 4.32 1xffA1 PRO 198 HB2 -0.08 0.01 -0.08 -0.04 2.28 2.10 1xffA1 PRO 198 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.95 1xffA1 PRO 198 HG2 -0.04 0.05 -0.07 -0.04 2.03 1.94 1xffA1 PRO 198 HG3 -0.02 0.00 -0.03 -0.04 2.03 1.94 1xffA1 PRO 198 HD2 -0.06 0.14 -0.46 -0.04 3.68 3.26 1xffA1 PRO 198 HD3 -0.01 0.11 -0.10 -0.04 3.65 3.60 1xffA1 VAL 199 H -0.15 0.52 -0.33 -0.55 8.24 7.74 1xffA1 VAL 199 HA -0.10 0.19 0.84 -0.75 4.13 4.30 1xffA1 VAL 199 HB -0.35 -0.06 -0.02 -0.04 2.12 1.65 1xffA1 VAL 199 HG13 -0.15 -0.02 -0.17 -0.04 0.97 0.58 1xffA1 VAL 199 HG23 -0.91 0.00 -0.09 -0.04 0.95 -0.08 1xffA1 THR 200 H -0.13 0.53 0.12 -0.55 8.28 8.25 1xffA1 THR 200 HA -0.10 0.08 0.48 -0.75 4.39 4.09 1xffA1 THR 200 HB -0.06 0.13 -0.19 -0.04 4.32 4.16 1xffA1 THR 200 HG23 -0.27 -0.04 -0.28 -0.04 1.22 0.59 1xffA1 ARG 201 H -0.16 0.14 0.15 -0.55 8.46 8.04 1xffA1 ARG 201 HA -0.01 0.28 0.80 -0.75 4.34 4.65 1xffA1 ARG 201 HB2 -0.03 -0.00 0.02 -0.04 1.90 1.85 1xffA1 ARG 201 HB3 0.04 -0.12 0.02 -0.04 1.80 1.70 1xffA1 ARG 201 HG2 -0.02 0.00 -0.26 -0.04 1.67 1.35 1xffA1 ARG 201 HG3 0.01 -0.03 -0.07 -0.04 1.67 1.54 1xffA1 ARG 201 HD2 0.09 -0.10 0.03 -0.04 3.22 3.19 1xffA1 ARG 201 HD3 0.09 0.25 0.01 -0.04 3.22 3.52 1xffA1 ARG 202 H -0.49 0.18 0.09 -0.55 8.46 7.69 1xffA1 ARG 202 HA -0.16 0.32 1.08 -0.75 4.34 4.82 1xffA1 ARG 202 HB2 -0.18 0.04 0.18 -0.04 1.90 1.90 1xffA1 ARG 202 HB3 -0.10 0.03 -0.03 -0.04 1.80 1.65 1xffA1 ARG 202 HG2 -0.07 0.02 -0.13 -0.04 1.67 1.44 1xffA1 ARG 202 HG3 -0.12 -0.13 -0.02 -0.04 1.67 1.36 1xffA1 ARG 202 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1xffA1 ARG 202 HD3 -0.06 0.08 -0.01 -0.04 3.22 3.19 1xffA1 PHE 203 H 0.01 0.73 0.44 -0.55 8.34 8.97 1xffA1 PHE 203 HA -0.08 0.37 1.04 -0.75 4.62 5.19 1xffA1 PHE 203 HB2 -0.16 -0.02 -0.02 -0.04 3.15 2.90 1xffA1 PHE 203 HB3 -0.42 -0.02 -0.11 -0.04 3.06 2.47 1xffA1 PHE 203 HD2 -0.08 0.07 -0.28 -0.04 7.28 6.95 1xffA1 PHE 203 HE2 -0.04 0.07 -0.15 -0.04 7.38 7.22 1xffA1 PHE 203 HZ -0.05 0.13 -0.18 -0.04 7.32 7.19 1xffA1 ILE 204 H 0.02 0.67 0.31 -0.55 8.25 8.71 1xffA1 ILE 204 HA 0.07 0.27 0.75 -0.75 4.18 4.51 1xffA1 ILE 204 HB 0.01 -0.08 0.07 -0.04 1.89 1.85 1xffA1 ILE 204 HG12 0.03 0.09 -0.31 -0.04 1.49 1.27 1xffA1 ILE 204 HG13 0.01 -0.07 -0.40 -0.04 1.21 0.71 1xffA1 ILE 204 HG23 0.04 0.02 -0.32 -0.04 0.93 0.63 1xffA1 ILE 204 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 1xffA1 PHE 205 H 0.28 0.22 0.06 -0.55 8.34 8.35 1xffA1 PHE 205 HA 0.04 0.08 0.86 -0.75 4.62 4.85 1xffA1 PHE 205 HB2 0.02 -0.03 0.09 -0.04 3.15 3.19 1xffA1 PHE 205 HB3 0.01 0.14 -0.05 -0.04 3.06 3.12 1xffA1 PHE 205 HD2 0.01 0.05 -0.02 -0.04 7.28 7.28 1xffA1 PHE 205 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 1xffA1 PHE 205 HZ -0.10 -0.01 -0.08 -0.04 7.32 7.09 1xffA1 LEU 206 H 0.10 0.49 0.32 -0.55 8.37 8.73 1xffA1 LEU 206 HA 0.06 0.02 0.45 -0.75 4.35 4.14 1xffA1 LEU 206 HB2 0.06 0.03 0.08 -0.04 1.64 1.78 1xffA1 LEU 206 HB3 0.05 0.06 -0.02 -0.04 1.64 1.68 1xffA1 LEU 206 HG 0.04 -0.02 -0.17 -0.04 1.64 1.45 1xffA1 LEU 206 HD13 0.05 0.00 -0.22 -0.04 0.93 0.72 1xffA1 LEU 206 HD23 0.04 -0.00 -0.19 -0.04 0.89 0.70 1xffA1 GLU 207 H 0.04 0.08 0.13 -0.55 8.60 8.31 1xffA1 GLU 207 HA 0.04 0.15 0.68 -0.75 4.29 4.40 1xffA1 GLU 207 HB2 0.02 0.02 -0.01 -0.04 2.09 2.08 1xffA1 GLU 207 HB3 0.01 -0.02 0.11 -0.04 1.99 2.06 1xffA1 GLU 207 HG2 0.04 0.02 -0.02 -0.04 2.34 2.35 1xffA1 GLU 207 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1xffA1 GLU 208 H 0.00 0.11 0.12 -0.55 8.60 8.29 1xffA1 GLU 208 HA -0.01 0.04 0.44 -0.75 4.29 3.99 1xffA1 GLU 208 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.14 1xffA1 GLU 208 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.09 1xffA1 GLU 208 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 1xffA1 GLU 208 HG3 -0.02 0.07 -0.28 -0.04 2.34 2.08 1xffA1 GLY 209 H -0.03 0.65 0.45 -0.55 8.43 8.96 1xffA1 GLY 209 HA2 -0.01 0.02 0.41 -0.51 4.01 3.92 1xffA1 GLY 209 HA3 0.01 0.03 0.62 -0.51 4.01 4.16 1xffA1 ASP 210 H 0.02 0.41 -0.09 -0.55 8.40 8.18 1xffA1 ASP 210 HA 0.05 0.17 0.52 -0.75 4.63 4.61 1xffA1 ASP 210 HB2 0.03 0.04 0.12 -0.04 2.71 2.87 1xffA1 ASP 210 HB3 0.04 -0.03 -0.14 -0.04 2.70 2.53 1xffA1 ILE 211 H 0.10 0.69 0.38 -0.55 8.25 8.88 1xffA1 ILE 211 HA 0.08 0.26 1.00 -0.75 4.18 4.77 1xffA1 ILE 211 HB 0.14 0.01 0.05 -0.04 1.89 2.05 1xffA1 ILE 211 HG12 0.07 -0.03 -0.11 -0.04 1.49 1.38 1xffA1 ILE 211 HG13 0.07 0.07 -0.50 -0.04 1.21 0.80 1xffA1 ILE 211 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 1xffA1 ILE 211 HD13 0.06 -0.00 -0.20 -0.04 0.88 0.69 1xffA1 ALA 212 H 0.09 0.60 0.31 -0.55 8.40 8.85 1xffA1 ALA 212 HA 0.12 0.29 1.27 -0.75 4.34 5.27 1xffA1 ALA 212 HB3 0.05 -0.02 -0.08 -0.04 1.41 1.31 1xffA1 GLU 213 H 0.17 0.81 0.38 -0.55 8.60 9.42 1xffA1 GLU 213 HA 0.07 0.28 1.04 -0.75 4.29 4.93 1xffA1 GLU 213 HB2 0.14 -0.04 0.03 -0.04 2.09 2.18 1xffA1 GLU 213 HB3 0.23 0.00 0.22 -0.04 1.99 2.40 1xffA1 GLU 213 HG2 0.06 0.02 -0.30 -0.04 2.34 2.08 1xffA1 GLU 213 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.29 1xffA1 ILE 214 H 0.04 0.75 0.35 -0.55 8.25 8.83 1xffA1 ILE 214 HA 0.01 0.19 0.91 -0.75 4.18 4.53 1xffA1 ILE 214 HB 0.01 -0.06 0.05 -0.04 1.89 1.86 1xffA1 ILE 214 HG12 0.02 0.00 -0.20 -0.04 1.49 1.27 1xffA1 ILE 214 HG13 0.04 -0.09 -0.49 -0.04 1.21 0.62 1xffA1 ILE 214 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.69 1xffA1 ILE 214 HD13 0.03 -0.01 -0.24 -0.04 0.88 0.63 1xffA1 THR 215 H -0.01 0.68 0.37 -0.55 8.28 8.77 1xffA1 THR 215 HA -0.02 0.31 0.90 -0.75 4.39 4.82 1xffA1 THR 215 HB -0.01 0.08 0.29 -0.04 4.32 4.64 1xffA1 THR 215 HG23 0.01 0.03 -0.11 -0.04 1.22 1.10 1xffA1 ARG 216 H -0.03 0.23 0.13 -0.55 8.46 8.23 1xffA1 ARG 216 HA -0.10 0.13 0.36 -0.75 4.34 3.98 1xffA1 ARG 216 HB2 -0.03 -0.07 0.04 -0.04 1.90 1.79 1xffA1 ARG 216 HB3 -0.05 0.15 -0.12 -0.04 1.80 1.75 1xffA1 ARG 216 HG2 -0.07 0.04 -0.28 -0.04 1.67 1.32 1xffA1 ARG 216 HG3 -0.04 -0.01 -0.07 -0.04 1.67 1.51 1xffA1 ARG 216 HD2 -0.02 0.10 -0.35 -0.04 3.22 2.90 1xffA1 ARG 216 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1xffA1 ARG 217 H -0.03 -0.04 -0.33 -0.55 8.46 7.51 1xffA1 ARG 217 HA -0.03 0.22 0.83 -0.75 4.34 4.60 1xffA1 ARG 217 HB2 -0.01 -0.02 -0.03 -0.04 1.90 1.80 1xffA1 ARG 217 HB3 -0.01 0.02 0.05 -0.04 1.80 1.81 1xffA1 ARG 217 HG2 -0.02 -0.03 -0.32 -0.04 1.67 1.26 1xffA1 ARG 217 HG3 -0.01 0.00 -0.05 -0.04 1.67 1.57 1xffA1 ARG 217 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1xffA1 ARG 217 HD3 -0.02 0.01 0.03 -0.04 3.22 3.21 1xffA1 SER 218 H -0.02 0.12 -0.06 -0.55 8.46 7.95 1xffA1 SER 218 HA -0.02 0.20 0.80 -0.75 4.49 4.72 1xffA1 SER 218 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.94 1xffA1 SER 218 HB3 -0.01 0.06 -0.27 -0.04 3.93 3.68 1xffA1 VAL 219 H -0.02 0.29 0.13 -0.55 8.24 8.09 1xffA1 VAL 219 HA 0.00 0.22 0.90 -0.75 4.13 4.49 1xffA1 VAL 219 HB -0.02 -0.02 0.10 -0.04 2.12 2.15 1xffA1 VAL 219 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 1xffA1 VAL 219 HG23 -0.01 -0.00 -0.20 -0.04 0.95 0.69 1xffA1 ASN 220 H 0.03 0.77 0.28 -0.55 8.53 9.06 1xffA1 ASN 220 HA -0.15 0.17 1.00 -0.75 4.76 5.03 1xffA1 ASN 220 HB2 0.24 -0.05 0.15 -0.04 2.88 3.18 1xffA1 ASN 220 HB3 -0.10 0.03 0.07 -0.04 2.79 2.75 1xffA1 ASN 220 HD21 0.01 -0.04 -0.15 -0.04 7.03 6.81 1xffA1 ASN 220 HD22 -0.04 0.10 -0.02 -0.04 7.74 7.74 1xffA1 ILE 221 H -0.38 0.28 0.25 -0.55 8.25 7.85 1xffA1 ILE 221 HA -0.07 0.26 1.10 -0.75 4.18 4.72 1xffA1 ILE 221 HB -0.13 0.10 0.06 -0.04 1.89 1.87 1xffA1 ILE 221 HG12 -0.01 0.00 -0.23 -0.04 1.49 1.21 1xffA1 ILE 221 HG13 -0.07 -0.09 -0.42 -0.04 1.21 0.58 1xffA1 ILE 221 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 1xffA1 ILE 221 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 1xffA1 PHE 222 H 0.13 0.69 0.46 -0.55 8.34 9.07 1xffA1 PHE 222 HA 0.01 0.27 1.02 -0.75 4.62 5.17 1xffA1 PHE 222 HB2 0.01 0.00 0.01 -0.04 3.15 3.13 1xffA1 PHE 222 HB3 0.01 0.02 -0.11 -0.04 3.06 2.94 1xffA1 PHE 222 HD2 0.01 0.13 -0.34 -0.04 7.28 7.03 1xffA1 PHE 222 HE2 0.00 -0.02 -0.10 -0.04 7.38 7.22 1xffA1 PHE 222 HZ -0.00 -0.03 -0.08 -0.04 7.32 7.16 1xffA1 ASP 223 H 0.14 0.45 0.20 -0.55 8.40 8.64 1xffA1 ASP 223 HA 0.08 0.38 0.97 -0.75 4.63 5.30 1xffA1 ASP 223 HB2 0.04 -0.03 0.21 -0.04 2.71 2.89 1xffA1 ASP 223 HB3 0.04 0.06 0.06 -0.04 2.70 2.82 1xffA1 LYS 224 H 0.05 0.20 0.18 -0.55 8.42 8.29 1xffA1 LYS 224 HA 0.05 0.18 0.39 -0.75 4.32 4.18 1xffA1 LYS 224 HB2 0.04 0.11 0.15 -0.04 1.87 2.12 1xffA1 LYS 224 HB3 0.04 0.05 0.14 -0.04 1.79 1.97 1xffA1 LYS 224 HG2 0.03 -0.14 0.02 -0.04 1.46 1.33 1xffA1 LYS 224 HG3 0.03 0.04 -0.11 -0.04 1.46 1.38 1xffA1 LYS 224 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1xffA1 LYS 224 HD3 0.03 0.06 0.02 -0.04 1.68 1.75 1xffA1 LYS 224 HE2 0.03 0.07 0.11 -0.04 2.99 3.15 1xffA1 LYS 224 HE3 0.02 -0.07 0.09 -0.04 2.99 3.00 1xffA1 THR 225 H 0.05 -0.02 -0.31 -0.55 8.28 7.45 1xffA1 THR 225 HA 0.02 0.25 0.73 -0.75 4.39 4.64 1xffA1 THR 225 HB 0.02 0.06 0.12 -0.04 4.32 4.48 1xffA1 THR 225 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.18 1xffA1 GLY 226 H 0.06 0.38 -0.40 -0.55 8.43 7.93 1xffA1 GLY 226 HA2 0.02 0.09 0.20 -0.51 4.01 3.81 1xffA1 GLY 226 HA3 -0.01 0.11 0.37 -0.51 4.01 3.98 1xffA1 ALA 227 H 0.10 -0.09 -0.24 -0.55 8.40 7.62 1xffA1 ALA 227 HA 0.12 0.11 0.54 -0.75 4.34 4.36 1xffA1 ALA 227 HB3 0.06 0.01 0.01 -0.04 1.41 1.44 1xffA1 GLU 228 H 0.10 0.11 0.21 -0.55 8.60 8.47 1xffA1 GLU 228 HA -0.32 0.22 0.68 -0.75 4.29 4.12 1xffA1 GLU 228 HB2 -0.02 -0.06 0.16 -0.04 2.09 2.13 1xffA1 GLU 228 HB3 -0.18 0.05 0.06 -0.04 1.99 1.89 1xffA1 GLU 228 HG2 -0.14 0.04 0.01 -0.04 2.34 2.21 1xffA1 GLU 228 HG3 0.22 -0.00 0.09 -0.04 2.34 2.60 1xffA1 VAL 229 H -0.22 0.74 0.37 -0.55 8.24 8.58 1xffA1 VAL 229 HA -0.04 0.13 0.77 -0.75 4.13 4.23 1xffA1 VAL 229 HB -0.02 0.01 0.02 -0.04 2.12 2.09 1xffA1 VAL 229 HG13 0.00 0.02 -0.24 -0.04 0.97 0.71 1xffA1 VAL 229 HG23 -0.04 -0.00 -0.32 -0.04 0.95 0.54 1xffA1 LYS 230 H -0.03 0.18 0.13 -0.55 8.42 8.15 1xffA1 LYS 230 HA -0.05 0.17 0.92 -0.75 4.32 4.60 1xffA1 LYS 230 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.91 1xffA1 LYS 230 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.75 1xffA1 LYS 230 HG2 -0.04 -0.02 -0.15 -0.04 1.46 1.21 1xffA1 LYS 230 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.38 1xffA1 LYS 230 HD2 -0.04 0.01 0.06 -0.04 1.69 1.69 1xffA1 LYS 230 HD3 -0.07 0.12 0.03 -0.04 1.68 1.72 1xffA1 LYS 230 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1xffA1 LYS 230 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1xffA1 ARG 231 H -0.02 0.26 0.17 -0.55 8.46 8.32 1xffA1 ARG 231 HA 0.01 0.17 0.89 -0.75 4.34 4.66 1xffA1 ARG 231 HB2 0.01 -0.03 -0.04 -0.04 1.90 1.80 1xffA1 ARG 231 HB3 0.04 0.09 -0.01 -0.04 1.80 1.88 1xffA1 ARG 231 HG2 -0.01 -0.05 -0.39 -0.04 1.67 1.18 1xffA1 ARG 231 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.53 1xffA1 ARG 231 HD2 0.03 0.05 0.01 -0.04 3.22 3.28 1xffA1 ARG 231 HD3 0.01 0.17 -0.06 -0.04 3.22 3.30 1xffA1 GLN 232 H 0.04 0.14 0.15 -0.55 8.47 8.25 1xffA1 GLN 232 HA 0.02 0.09 0.51 -0.75 4.36 4.23 1xffA1 GLN 232 HB2 0.06 -0.02 0.02 -0.04 2.15 2.17 1xffA1 GLN 232 HB3 0.04 0.09 0.01 -0.04 2.02 2.11 1xffA1 GLN 232 HG2 0.02 0.02 -0.03 -0.04 2.40 2.38 1xffA1 GLN 232 HG3 0.02 -0.06 0.04 -0.04 2.39 2.36 1xffA1 GLN 232 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1xffA1 GLN 232 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1xffA1 ASP 233 H 0.03 0.11 0.22 -0.55 8.40 8.20 1xffA1 ASP 233 HA 0.06 0.33 0.97 -0.75 4.63 5.23 1xffA1 ASP 233 HB2 0.00 0.01 -0.03 -0.04 2.71 2.65 1xffA1 ASP 233 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.65 1xffA1 ILE 234 H 0.10 0.71 0.45 -0.55 8.25 8.96 1xffA1 ILE 234 HA 0.07 0.15 0.89 -0.75 4.18 4.54 1xffA1 ILE 234 HB 0.13 0.03 0.08 -0.04 1.89 2.08 1xffA1 ILE 234 HG12 0.36 -0.02 -0.06 -0.04 1.49 1.73 1xffA1 ILE 234 HG13 0.26 0.08 0.07 -0.04 1.21 1.58 1xffA1 ILE 234 HG23 0.12 0.02 -0.22 -0.04 0.93 0.81 1xffA1 ILE 234 HD13 0.28 -0.01 -0.41 -0.04 0.88 0.71 1xffA1 GLU 235 H 0.07 0.18 0.19 -0.55 8.60 8.50 1xffA1 GLU 235 HA 0.05 0.31 1.06 -0.75 4.29 4.96 1xffA1 GLU 235 HB2 0.01 0.00 0.02 -0.04 2.09 2.09 1xffA1 GLU 235 HB3 0.04 -0.03 0.17 -0.04 1.99 2.13 1xffA1 GLU 235 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 1xffA1 GLU 235 HG3 0.05 0.01 -0.39 -0.04 2.34 1.97 1xffA1 SER 236 H 0.20 0.75 0.20 -0.55 8.46 9.06 1xffA1 SER 236 HA 0.11 0.14 0.95 -0.75 4.49 4.94 1xffA1 SER 236 HB2 0.19 0.01 -0.32 -0.04 3.95 3.79 1xffA1 SER 236 HB3 0.27 -0.00 -0.00 -0.04 3.93 4.16 1xffA1 ASN 237 H 0.07 0.17 0.04 -0.55 8.53 8.27 1xffA1 ASN 237 HA 0.07 0.14 0.75 -0.75 4.76 4.97 1xffA1 ASN 237 HB2 0.03 -0.02 0.15 -0.04 2.88 3.01 1xffA1 ASN 237 HB3 0.03 0.06 0.01 -0.04 2.79 2.85 1xffA1 ASN 237 HD21 0.03 0.00 -0.04 -0.04 7.03 6.98 1xffA1 ASN 237 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1xffA1 LEU 238 H 0.04 0.24 0.04 -0.55 8.37 8.14 1xffA1 LEU 238 HA 0.01 0.24 0.67 -0.75 4.35 4.52 1xffA1 LEU 238 HB2 -0.00 0.03 0.02 -0.04 1.64 1.64 1xffA1 LEU 238 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 1xffA1 LEU 238 HG -0.01 0.02 -0.05 -0.04 1.64 1.56 1xffA1 LEU 238 HD13 0.02 0.06 -0.38 -0.04 0.93 0.59 1xffA1 LEU 238 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74