============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 7 0.840 27.018 31.189 27.964 -99.200 -91.000 HIS 9 0.900 32.487 32.200 30.832 -99.200 -91.000 TYR 15 0.840 41.042 35.239 21.119 -99.200 -91.000 HIS 19 0.900 41.834 37.606 17.722 -99.200 -91.000 HIS 22 0.900 42.416 28.492 11.507 -99.200 -91.000 TRP 24 1.040 32.087 28.792 14.813 -99.200 -91.000 TRP6 24 1.020 31.410 27.239 16.467 -99.200 -91.000 TYR 44 0.840 22.811 7.389 20.964 -99.200 -91.000 PHE 53 1.000 32.635 14.380 19.265 -99.200 -91.000 TRP 62 1.040 41.550 20.012 16.719 -99.200 -91.000 TRP6 62 1.020 41.301 21.997 17.991 -99.200 -91.000 TYR 69 0.840 49.668 23.157 38.148 -99.200 -91.000 TYR 70 0.840 58.015 22.800 40.678 -99.200 -91.000 TYR 104 0.840 50.318 15.506 35.557 -99.200 -91.000 PHE 109 1.000 40.698 15.213 21.704 -99.200 -91.000 PHE 120 1.000 30.007 12.474 24.573 -99.200 -91.000 TYR 123 0.840 28.623 13.833 40.722 -99.200 -91.000 PHE 125 1.000 35.518 12.383 36.202 -99.200 -91.000 TYR 128 0.840 40.447 18.483 37.618 -99.200 -91.000 PHE 131 1.000 34.183 26.563 37.540 -99.200 -91.000 HIS 134 0.900 38.853 23.975 28.815 -99.200 -91.000 PHE 137 1.000 46.481 22.244 29.486 -99.200 -91.000 TYR 138 0.840 43.063 32.736 30.393 -99.200 -91.000 TYR 165 0.840 21.463 17.649 32.442 -99.200 -91.000 TYR 166 0.840 24.434 23.866 26.288 -99.200 -91.000 TYR 171 0.840 20.749 26.696 37.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sdoA1 MET 1 HA -0.02 0.02 0.29 -0.75 4.52 4.06 1sdoA1 MET 1 HB2 0.01 0.10 -0.01 -0.04 2.15 2.21 1sdoA1 MET 1 HB3 0.04 -0.12 0.06 -0.04 2.03 1.97 1sdoA1 MET 1 HG2 -0.02 -0.13 0.01 -0.04 2.63 2.45 1sdoA1 MET 1 HG3 -0.05 0.17 -0.05 -0.04 2.56 2.59 1sdoA1 MET 1 HE3 0.04 -0.02 -0.26 -0.04 2.10 1.81 1sdoA1 ARG 2 H 0.00 0.46 0.30 -0.55 8.46 8.67 1sdoA1 ARG 2 HA -0.02 0.23 0.92 -0.75 4.34 4.72 1sdoA1 ARG 2 HB2 -0.02 0.02 0.01 -0.04 1.90 1.88 1sdoA1 ARG 2 HB3 -0.02 0.11 -0.12 -0.04 1.80 1.73 1sdoA1 ARG 2 HG2 -0.01 0.11 -0.05 -0.04 1.67 1.68 1sdoA1 ARG 2 HG3 -0.01 -0.14 -0.19 -0.04 1.67 1.29 1sdoA1 ARG 2 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.10 1sdoA1 ARG 2 HD3 -0.01 0.10 -0.10 -0.04 3.22 3.17 1sdoA1 ILE 3 H -0.02 0.21 0.15 -0.55 8.25 8.04 1sdoA1 ILE 3 HA -0.00 0.12 0.77 -0.75 4.18 4.31 1sdoA1 ILE 3 HB -0.01 0.01 0.10 -0.04 1.89 1.95 1sdoA1 ILE 3 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.37 1sdoA1 ILE 3 HG13 -0.03 0.04 -0.07 -0.04 1.21 1.11 1sdoA1 ILE 3 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.72 1sdoA1 ILE 3 HD13 -0.06 0.00 -0.06 -0.04 0.88 0.73 1sdoA1 VAL 4 H -0.07 0.60 0.42 -0.55 8.24 8.65 1sdoA1 VAL 4 HA -0.03 0.22 0.91 -0.75 4.13 4.47 1sdoA1 VAL 4 HB -0.10 -0.08 0.03 -0.04 2.12 1.93 1sdoA1 VAL 4 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.81 1sdoA1 VAL 4 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 1sdoA1 GLU 5 H -0.21 0.30 0.34 -0.55 8.60 8.48 1sdoA1 GLU 5 HA -0.08 0.25 0.90 -0.75 4.29 4.62 1sdoA1 GLU 5 HB2 -1.12 -0.14 0.06 -0.04 2.09 0.85 1sdoA1 GLU 5 HB3 -0.33 0.05 -0.03 -0.04 1.99 1.64 1sdoA1 GLU 5 HG2 -0.16 -0.06 -0.38 -0.04 2.34 1.70 1sdoA1 GLU 5 HG3 -0.14 -0.08 -0.07 -0.04 2.34 2.01 1sdoA1 VAL 6 H 0.06 0.30 0.18 -0.55 8.24 8.23 1sdoA1 VAL 6 HA 0.13 0.33 1.01 -0.75 4.13 4.84 1sdoA1 VAL 6 HB 0.10 -0.01 0.06 -0.04 2.12 2.23 1sdoA1 VAL 6 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.76 1sdoA1 VAL 6 HG23 0.23 0.00 -0.22 -0.04 0.95 0.93 1sdoA1 TYR 7 H 0.24 0.69 0.32 -0.55 8.29 8.99 1sdoA1 TYR 7 HA 0.06 0.20 1.03 -0.75 4.56 5.09 1sdoA1 TYR 7 HB2 0.16 0.00 -0.04 -0.04 3.06 3.14 1sdoA1 TYR 7 HB3 0.06 -0.08 0.15 -0.04 2.98 3.07 1sdoA1 TYR 7 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.07 1sdoA1 TYR 7 HE2 0.06 0.02 -0.04 -0.04 6.85 6.85 1sdoA1 SER 8 H -0.38 0.23 0.14 -0.55 8.46 7.90 1sdoA1 SER 8 HA -0.26 0.19 0.93 -0.75 4.49 4.60 1sdoA1 SER 8 HB2 -0.23 0.07 0.07 -0.04 3.95 3.82 1sdoA1 SER 8 HB3 -0.26 0.07 0.21 -0.04 3.93 3.92 1sdoA1 HIS 9 H -0.16 0.85 0.38 -0.55 8.41 8.93 1sdoA1 HIS 9 HA -0.33 0.11 0.77 -0.75 4.63 4.42 1sdoA1 HIS 9 HB2 -0.02 -0.02 -0.03 -0.04 3.26 3.15 1sdoA1 HIS 9 HB3 -0.14 -0.09 0.23 -0.04 3.20 3.15 1sdoA1 HIS 9 HD2 -0.16 0.12 -0.09 -0.04 6.97 6.79 1sdoA1 HIS 9 HE1 -0.01 -0.09 -0.21 -0.04 7.75 7.39 1sdoA1 LEU 10 H -0.40 0.19 0.20 -0.55 8.37 7.81 1sdoA1 LEU 10 HA -0.25 0.05 0.33 -0.75 4.35 3.72 1sdoA1 LEU 10 HB2 -0.31 0.13 -0.00 -0.04 1.64 1.42 1sdoA1 LEU 10 HB3 -0.22 0.06 0.19 -0.04 1.64 1.64 1sdoA1 LEU 10 HG -1.12 -0.10 -0.25 -0.04 1.64 0.13 1sdoA1 LEU 10 HD13 -0.18 0.06 -0.30 -0.04 0.93 0.48 1sdoA1 LEU 10 HD23 -0.23 -0.02 0.04 -0.04 0.89 0.65 1sdoA1 ASN 11 H -0.21 0.11 -0.37 -0.55 8.53 7.52 1sdoA1 ASN 11 HA -0.15 -0.06 0.18 -0.75 4.76 3.97 1sdoA1 ASN 11 HB2 -0.06 0.27 -0.19 -0.04 2.88 2.86 1sdoA1 ASN 11 HB3 -0.05 -0.07 0.16 -0.04 2.79 2.78 1sdoA1 ASN 11 HD21 -0.06 0.01 -0.05 -0.04 7.03 6.90 1sdoA1 ASN 11 HD22 -0.05 0.09 -0.12 -0.04 7.74 7.61 1sdoA1 GLY 12 H -0.16 0.27 -0.47 -0.55 8.43 7.52 1sdoA1 GLY 12 HA2 -0.07 0.18 0.30 -0.51 4.01 3.91 1sdoA1 GLY 12 HA3 -0.12 0.12 0.15 -0.51 4.01 3.65 1sdoA1 LEU 13 H -0.19 0.03 -0.15 -0.55 8.37 7.50 1sdoA1 LEU 13 HA -0.32 0.12 0.35 -0.75 4.35 3.75 1sdoA1 LEU 13 HB2 -0.39 0.01 0.03 -0.04 1.64 1.25 1sdoA1 LEU 13 HB3 -0.29 -0.06 0.02 -0.04 1.64 1.28 1sdoA1 LEU 13 HG -0.53 0.02 -0.26 -0.04 1.64 0.83 1sdoA1 LEU 13 HD13 -1.70 0.01 -0.03 -0.04 0.93 -0.83 1sdoA1 LEU 13 HD23 -0.45 0.01 -0.09 -0.04 0.89 0.32 1sdoA1 GLU 14 H -0.14 0.06 -0.29 -0.55 8.60 7.69 1sdoA1 GLU 14 HA -0.13 0.04 0.35 -0.75 4.29 3.81 1sdoA1 GLU 14 HB2 -0.06 0.13 0.07 -0.04 2.09 2.19 1sdoA1 GLU 14 HB3 -0.07 0.04 -0.01 -0.04 1.99 1.92 1sdoA1 GLU 14 HG2 -0.07 0.05 0.00 -0.04 2.34 2.29 1sdoA1 GLU 14 HG3 -0.10 0.01 -0.02 -0.04 2.34 2.19 1sdoA1 TYR 15 H 0.07 0.42 -0.31 -0.55 8.29 7.92 1sdoA1 TYR 15 HA 0.04 0.02 0.40 -0.75 4.56 4.25 1sdoA1 TYR 15 HB2 0.01 0.06 0.10 -0.04 3.06 3.18 1sdoA1 TYR 15 HB3 -0.02 0.17 0.13 -0.04 2.98 3.22 1sdoA1 TYR 15 HD2 0.08 -0.00 -0.18 -0.04 7.15 7.00 1sdoA1 TYR 15 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 1sdoA1 ILE 16 H 0.09 0.43 -0.21 -0.55 8.25 8.00 1sdoA1 ILE 16 HA 0.12 0.04 0.39 -0.75 4.18 3.97 1sdoA1 ILE 16 HB -0.09 0.09 0.11 -0.04 1.89 1.96 1sdoA1 ILE 16 HG12 0.18 0.02 -0.06 -0.04 1.49 1.58 1sdoA1 ILE 16 HG13 0.09 0.22 0.00 -0.04 1.21 1.48 1sdoA1 ILE 16 HG23 0.11 -0.01 -0.16 -0.04 0.93 0.82 1sdoA1 ILE 16 HD13 0.05 -0.03 -0.16 -0.04 0.88 0.70 1sdoA1 GLN 17 H -0.11 0.52 -0.15 -0.55 8.47 8.20 1sdoA1 GLN 17 HA 0.03 -0.04 0.24 -0.75 4.36 3.83 1sdoA1 GLN 17 HB2 -0.10 0.06 0.09 -0.04 2.15 2.17 1sdoA1 GLN 17 HB3 -0.02 -0.03 -0.00 -0.04 2.02 1.93 1sdoA1 GLN 17 HG2 -0.03 -0.04 -0.03 -0.04 2.40 2.26 1sdoA1 GLN 17 HG3 -0.30 0.22 -0.02 -0.04 2.39 2.25 1sdoA1 GLN 17 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.87 1sdoA1 GLN 17 HE22 0.16 0.01 -0.05 -0.04 7.69 7.78 1sdoA1 VAL 18 H -0.19 0.42 -0.34 -0.55 8.24 7.58 1sdoA1 VAL 18 HA -0.16 0.06 0.61 -0.75 4.13 3.88 1sdoA1 VAL 18 HB -0.63 0.06 0.17 -0.04 2.12 1.67 1sdoA1 VAL 18 HG13 -0.51 -0.02 -0.11 -0.04 0.97 0.29 1sdoA1 VAL 18 HG23 -0.18 0.01 0.01 -0.04 0.95 0.75 1sdoA1 HIS 19 H -0.38 0.53 0.08 -0.55 8.41 8.09 1sdoA1 HIS 19 HA -0.10 0.10 0.63 -0.75 4.63 4.51 1sdoA1 HIS 19 HB2 -0.43 0.08 0.09 -0.04 3.26 2.96 1sdoA1 HIS 19 HB3 -0.17 -0.04 0.07 -0.04 3.20 3.02 1sdoA1 HIS 19 HD2 -0.12 0.01 -0.01 -0.04 6.97 6.79 1sdoA1 HIS 19 HE1 -0.20 -0.03 0.01 -0.04 7.75 7.48 1sdoA1 LEU 20 H -0.01 0.65 -0.04 -0.55 8.37 8.42 1sdoA1 LEU 20 HA 0.07 0.13 0.81 -0.75 4.35 4.61 1sdoA1 LEU 20 HB2 0.01 -0.04 0.18 -0.04 1.64 1.75 1sdoA1 LEU 20 HB3 -0.22 -0.13 0.16 -0.04 1.64 1.40 1sdoA1 LEU 20 HG 0.10 -0.07 -0.43 -0.04 1.64 1.20 1sdoA1 LEU 20 HD13 0.14 0.01 -0.02 -0.04 0.93 1.02 1sdoA1 LEU 20 HD23 0.14 0.04 0.03 -0.04 0.89 1.06 1sdoA1 PRO 21 HA 0.11 -0.00 0.36 -0.51 4.44 4.40 1sdoA1 PRO 21 HB2 0.10 -0.05 -0.00 -0.04 2.28 2.28 1sdoA1 PRO 21 HB3 0.06 0.29 0.16 -0.04 2.02 2.49 1sdoA1 PRO 21 HG2 0.17 -0.11 0.03 -0.04 2.03 2.08 1sdoA1 PRO 21 HG3 0.07 0.09 0.03 -0.04 2.03 2.18 1sdoA1 PRO 21 HD2 0.16 0.14 -0.11 -0.04 3.68 3.82 1sdoA1 PRO 21 HD3 0.03 0.34 -0.33 -0.04 3.65 3.65 1sdoA1 HIS 22 H 0.26 0.19 -0.26 -0.55 8.41 8.05 1sdoA1 HIS 22 HA 0.07 0.05 0.38 -0.75 4.63 4.38 1sdoA1 HIS 22 HB2 0.05 0.03 0.01 -0.04 3.26 3.31 1sdoA1 HIS 22 HB3 0.04 0.02 0.06 -0.04 3.20 3.28 1sdoA1 HIS 22 HD2 0.02 0.03 -0.16 -0.04 6.97 6.81 1sdoA1 HIS 22 HE1 0.03 0.12 0.07 -0.04 7.75 7.93 1sdoA1 ILE 23 H -0.46 0.40 -0.33 -0.55 8.25 7.31 1sdoA1 ILE 23 HA 0.16 0.07 0.40 -0.75 4.18 4.06 1sdoA1 ILE 23 HB 0.02 0.19 0.10 -0.04 1.89 2.16 1sdoA1 ILE 23 HG12 -0.69 -0.06 0.01 -0.04 1.49 0.70 1sdoA1 ILE 23 HG13 -0.03 0.09 -0.02 -0.04 1.21 1.21 1sdoA1 ILE 23 HG23 0.45 -0.01 -0.19 -0.04 0.93 1.13 1sdoA1 ILE 23 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.75 1sdoA1 TRP 24 H 0.26 0.35 -0.16 -0.55 7.97 7.87 1sdoA1 TRP 24 HA 0.03 0.00 0.32 -0.75 4.62 4.22 1sdoA1 TRP 24 HB2 0.01 -0.00 -0.02 -0.04 3.23 3.18 1sdoA1 TRP 24 HB3 0.01 0.14 0.04 -0.04 3.23 3.38 1sdoA1 TRP 24 HD1 0.00 0.04 -0.08 -0.04 7.22 7.14 1sdoA1 TRP 24 HE1 0.00 0.00 -0.07 -0.04 10.20 10.09 1sdoA1 TRP 24 HE3 0.01 0.02 -0.01 -0.04 7.59 7.57 1sdoA1 TRP 24 HZ2 -0.00 0.00 -0.07 -0.04 7.44 7.33 1sdoA1 TRP 24 HZ3 -0.01 0.00 -0.11 -0.04 7.13 6.97 1sdoA1 TRP 24 HH2 -0.00 -0.01 -0.09 -0.04 7.19 7.05 1sdoA1 GLU 25 H 0.11 0.44 -0.23 -0.55 8.60 8.38 1sdoA1 GLU 25 HA -0.26 0.01 0.39 -0.75 4.29 3.67 1sdoA1 GLU 25 HB2 0.05 0.10 0.11 -0.04 2.09 2.31 1sdoA1 GLU 25 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 1sdoA1 GLU 25 HG2 0.07 0.21 0.04 -0.04 2.34 2.63 1sdoA1 GLU 25 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.29 1sdoA1 GLU 26 H 0.08 0.53 -0.20 -0.55 8.60 8.46 1sdoA1 GLU 26 HA 0.03 0.00 0.40 -0.75 4.29 3.97 1sdoA1 GLU 26 HB2 0.16 0.08 0.13 -0.04 2.09 2.41 1sdoA1 GLU 26 HB3 0.25 0.08 0.15 -0.04 1.99 2.43 1sdoA1 GLU 26 HG2 0.28 -0.03 -0.20 -0.04 2.34 2.34 1sdoA1 GLU 26 HG3 0.14 -0.04 0.01 -0.04 2.34 2.41 1sdoA1 ILE 27 H 0.08 0.70 -0.08 -0.55 8.25 8.41 1sdoA1 ILE 27 HA -0.06 0.01 0.34 -0.75 4.18 3.71 1sdoA1 ILE 27 HB 0.13 0.09 0.08 -0.04 1.89 2.14 1sdoA1 ILE 27 HG12 -0.18 -0.05 -0.06 -0.04 1.49 1.16 1sdoA1 ILE 27 HG13 0.20 0.21 0.00 -0.04 1.21 1.58 1sdoA1 ILE 27 HG23 0.06 -0.03 -0.21 -0.04 0.93 0.71 1sdoA1 ILE 27 HD13 0.19 -0.03 -0.16 -0.04 0.88 0.84 1sdoA1 GLN 28 H -0.37 0.51 -0.30 -0.55 8.47 7.76 1sdoA1 GLN 28 HA -0.30 -0.04 0.36 -0.75 4.36 3.63 1sdoA1 GLN 28 HB2 -0.46 0.19 0.16 -0.04 2.15 1.99 1sdoA1 GLN 28 HB3 -0.36 -0.05 0.00 -0.04 2.02 1.57 1sdoA1 GLN 28 HG2 -0.88 -0.09 -0.01 -0.04 2.40 1.38 1sdoA1 GLN 28 HG3 -1.77 0.11 0.04 -0.04 2.39 0.74 1sdoA1 GLN 28 HE21 -0.26 -0.02 -0.04 -0.04 6.97 6.60 1sdoA1 GLN 28 HE22 -0.35 -0.03 -0.03 -0.04 7.69 7.25 1sdoA1 GLU 29 H -0.14 0.47 -0.16 -0.55 8.60 8.22 1sdoA1 GLU 29 HA -0.09 0.01 0.43 -0.75 4.29 3.89 1sdoA1 GLU 29 HB2 -0.04 0.08 0.11 -0.04 2.09 2.20 1sdoA1 GLU 29 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 1sdoA1 GLU 29 HG2 -0.08 -0.09 0.01 -0.04 2.34 2.14 1sdoA1 GLU 29 HG3 -0.10 0.65 0.18 -0.04 2.34 3.03 1sdoA1 ILE 30 H -0.07 0.66 -0.12 -0.55 8.25 8.17 1sdoA1 ILE 30 HA -0.09 0.01 0.35 -0.75 4.18 3.70 1sdoA1 ILE 30 HB -0.08 0.08 0.09 -0.04 1.89 1.94 1sdoA1 ILE 30 HG12 -0.02 -0.01 -0.08 -0.04 1.49 1.34 1sdoA1 ILE 30 HG13 -0.00 0.16 0.01 -0.04 1.21 1.34 1sdoA1 ILE 30 HG23 -0.14 -0.03 -0.22 -0.04 0.93 0.49 1sdoA1 ILE 30 HD13 -0.02 -0.03 -0.17 -0.04 0.88 0.62 1sdoA1 ILE 31 H -0.07 0.47 -0.21 -0.55 8.25 7.89 1sdoA1 ILE 31 HA -0.08 -0.06 0.30 -0.75 4.18 3.58 1sdoA1 ILE 31 HB -0.04 0.13 0.07 -0.04 1.89 2.00 1sdoA1 ILE 31 HG12 0.30 -0.09 -0.09 -0.04 1.49 1.57 1sdoA1 ILE 31 HG13 0.07 0.14 0.01 -0.04 1.21 1.39 1sdoA1 ILE 31 HG23 0.05 0.01 -0.41 -0.04 0.93 0.54 1sdoA1 ILE 31 HD13 0.04 -0.04 -0.14 -0.04 0.88 0.69 1sdoA1 VAL 32 H -0.09 0.35 -0.16 -0.55 8.24 7.79 1sdoA1 VAL 32 HA -0.06 0.46 0.50 -0.75 4.13 4.27 1sdoA1 VAL 32 HB -0.07 0.04 0.13 -0.04 2.12 2.19 1sdoA1 VAL 32 HG13 -0.05 -0.03 -0.02 -0.04 0.97 0.82 1sdoA1 VAL 32 HG23 -0.08 0.06 0.10 -0.04 0.95 1.00 1sdoA1 SER 33 H -0.10 0.41 -0.29 -0.55 8.46 7.93 1sdoA1 SER 33 HA -0.07 -0.02 0.39 -0.75 4.49 4.04 1sdoA1 SER 33 HB2 -0.07 -0.14 0.07 -0.04 3.95 3.77 1sdoA1 SER 33 HB3 -0.07 0.03 0.09 -0.04 3.93 3.94 1sdoA1 ILE 34 H -0.20 0.41 -0.34 -0.55 8.25 7.58 1sdoA1 ILE 34 HA -0.20 -0.09 0.42 -0.75 4.18 3.55 1sdoA1 ILE 34 HB -0.26 0.18 0.08 -0.04 1.89 1.85 1sdoA1 ILE 34 HG12 -0.55 0.39 0.05 -0.04 1.49 1.34 1sdoA1 ILE 34 HG13 -1.75 -0.15 -0.09 -0.04 1.21 -0.82 1sdoA1 ILE 34 HG23 -0.23 -0.08 -0.28 -0.04 0.93 0.30 1sdoA1 ILE 34 HD13 -0.56 -0.06 -0.23 -0.04 0.88 -0.02 1sdoA1 ASP 35 H -0.09 0.10 0.14 -0.55 8.40 8.00 1sdoA1 ASP 35 HA -0.03 0.22 0.71 -0.75 4.63 4.78 1sdoA1 ASP 35 HB2 -0.04 0.17 0.13 -0.04 2.71 2.93 1sdoA1 ASP 35 HB3 -0.03 -0.05 0.24 -0.04 2.70 2.82 1sdoA1 ALA 36 H -0.01 0.48 0.09 -0.55 8.40 8.42 1sdoA1 ALA 36 HA 0.04 0.04 0.29 -0.75 4.34 3.96 1sdoA1 ALA 36 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1sdoA1 GLU 37 H 0.06 0.15 -0.20 -0.55 8.60 8.06 1sdoA1 GLU 37 HA 0.07 0.10 0.38 -0.75 4.29 4.09 1sdoA1 GLU 37 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 1sdoA1 GLU 37 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1sdoA1 GLU 37 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 1sdoA1 GLU 37 HG3 0.04 -0.03 0.08 -0.04 2.34 2.40 1sdoA1 ALA 38 H 0.01 0.20 -0.25 -0.55 8.40 7.82 1sdoA1 ALA 38 HA -0.01 0.07 0.37 -0.75 4.34 4.02 1sdoA1 ALA 38 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 1sdoA1 CYS 39 H 0.05 0.43 -0.78 -0.55 8.50 7.64 1sdoA1 CYS 39 HA 0.00 0.11 0.81 -0.75 4.58 4.75 1sdoA1 CYS 39 HB2 0.11 0.20 0.06 -0.04 2.97 3.30 1sdoA1 CYS 39 HB3 0.02 -0.16 0.12 -0.04 2.97 2.91 1sdoA1 ARG 40 H -0.04 0.56 -0.18 -0.55 8.46 8.25 1sdoA1 ARG 40 HA -0.31 0.10 0.62 -0.75 4.34 4.00 1sdoA1 ARG 40 HB2 -0.35 -0.06 0.17 -0.04 1.90 1.61 1sdoA1 ARG 40 HB3 -0.17 0.04 0.24 -0.04 1.80 1.87 1sdoA1 ARG 40 HG2 -0.27 -0.09 0.09 -0.04 1.67 1.36 1sdoA1 ARG 40 HG3 -0.74 0.12 -0.20 -0.04 1.67 0.80 1sdoA1 ARG 40 HD2 -0.24 0.08 0.09 -0.04 3.22 3.12 1sdoA1 ARG 40 HD3 -0.32 -0.09 0.05 -0.04 3.22 2.82 1sdoA1 THR 41 H -0.05 0.34 -0.49 -0.55 8.28 7.53 1sdoA1 THR 41 HA -0.05 0.18 0.48 -0.75 4.39 4.25 1sdoA1 THR 41 HB -0.03 0.06 -0.05 -0.04 4.32 4.26 1sdoA1 THR 41 HG23 -0.02 0.01 0.08 -0.04 1.22 1.25 1sdoA1 ILE 53 HA -0.10 -0.03 0.60 -0.75 4.18 3.90 1sdoA1 ILE 53 HB -0.16 0.05 0.18 -0.04 1.89 1.91 1sdoA1 ILE 53 HG12 -0.05 -0.04 0.07 -0.04 1.49 1.44 1sdoA1 ILE 53 HG13 -0.09 0.01 0.14 -0.04 1.21 1.23 1sdoA1 ILE 53 HG23 -0.06 -0.01 0.08 -0.04 0.93 0.89 1sdoA1 ILE 53 HD13 -0.05 -0.01 0.06 -0.04 0.88 0.83 1sdoA1 LEU 54 H -0.07 0.01 -0.40 -0.55 8.37 7.36 1sdoA1 LEU 54 HA -0.05 0.24 0.56 -0.75 4.35 4.36 1sdoA1 LEU 54 HB2 -0.02 -0.10 -0.18 -0.04 1.64 1.30 1sdoA1 LEU 54 HB3 0.03 0.02 0.04 -0.04 1.64 1.68 1sdoA1 LEU 54 HG -0.01 -0.00 -0.07 -0.04 1.64 1.52 1sdoA1 LEU 54 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.72 1sdoA1 LEU 54 HD23 0.03 0.00 -0.31 -0.04 0.89 0.57 1sdoA1 TYR 55 H 0.18 0.51 0.34 -0.55 8.29 8.77 1sdoA1 TYR 55 HA -0.04 0.17 0.86 -0.75 4.56 4.80 1sdoA1 TYR 55 HB2 -0.05 -0.01 0.03 -0.04 3.06 2.99 1sdoA1 TYR 55 HB3 -0.09 -0.04 -0.06 -0.04 2.98 2.75 1sdoA1 TYR 55 HD2 -0.03 0.12 -0.03 -0.04 7.15 7.17 1sdoA1 TYR 55 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.64 1sdoA1 SER 56 H 0.03 0.71 0.37 -0.55 8.46 9.02 1sdoA1 SER 56 HA 0.01 0.21 0.86 -0.75 4.49 4.81 1sdoA1 SER 56 HB2 -0.01 0.16 0.15 -0.04 3.95 4.21 1sdoA1 SER 56 HB3 -0.01 0.14 0.33 -0.04 3.93 4.35 1sdoA1 PRO 57 HA -0.19 0.09 0.46 -0.51 4.44 4.29 1sdoA1 PRO 57 HB2 0.03 -0.03 0.09 -0.04 2.28 2.33 1sdoA1 PRO 57 HB3 0.11 0.19 0.18 -0.04 2.02 2.46 1sdoA1 PRO 57 HG2 0.05 0.05 0.16 -0.04 2.03 2.24 1sdoA1 PRO 57 HG3 0.05 0.09 0.13 -0.04 2.03 2.26 1sdoA1 PRO 57 HD2 0.01 0.04 0.30 -0.04 3.68 4.00 1sdoA1 PRO 57 HD3 0.02 0.38 0.44 -0.04 3.65 4.45 1sdoA1 VAL 58 H 0.00 0.16 -0.08 -0.55 8.24 7.77 1sdoA1 VAL 58 HA 0.03 0.10 0.48 -0.75 4.13 3.98 1sdoA1 VAL 58 HB 0.01 0.00 0.09 -0.04 2.12 2.17 1sdoA1 VAL 58 HG13 0.02 0.02 -0.05 -0.04 0.97 0.91 1sdoA1 VAL 58 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1sdoA1 ALA 59 H -0.01 0.07 -0.18 -0.55 8.40 7.74 1sdoA1 ALA 59 HA 0.01 0.07 0.42 -0.75 4.34 4.09 1sdoA1 ALA 59 HB3 -0.00 0.07 0.19 -0.04 1.41 1.62 1sdoA1 LEU 60 H -0.08 0.59 -0.09 -0.55 8.37 8.25 1sdoA1 LEU 60 HA -0.00 0.05 0.38 -0.75 4.35 4.03 1sdoA1 LEU 60 HB2 -0.56 0.03 0.10 -0.04 1.64 1.17 1sdoA1 LEU 60 HB3 -0.56 -0.03 -0.09 -0.04 1.64 0.92 1sdoA1 LEU 60 HG -0.14 0.08 0.02 -0.04 1.64 1.55 1sdoA1 LEU 60 HD13 -0.67 -0.02 -0.19 -0.04 0.93 0.01 1sdoA1 LEU 60 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.68 1sdoA1 ASN 61 H 0.05 0.54 -0.22 -0.55 8.53 8.35 1sdoA1 ASN 61 HA 0.29 0.00 0.45 -0.75 4.76 4.74 1sdoA1 ASN 61 HB2 0.11 0.14 0.22 -0.04 2.88 3.30 1sdoA1 ASN 61 HB3 0.14 -0.04 -0.01 -0.04 2.79 2.84 1sdoA1 ASN 61 HD21 0.21 -0.21 -0.02 -0.04 7.03 6.98 1sdoA1 ASN 61 HD22 0.13 0.14 -0.05 -0.04 7.74 7.92 1sdoA1 GLU 62 H 0.08 0.52 -0.20 -0.55 8.60 8.45 1sdoA1 GLU 62 HA 0.10 0.01 0.49 -0.75 4.29 4.14 1sdoA1 GLU 62 HB2 0.04 0.13 0.20 -0.04 2.09 2.43 1sdoA1 GLU 62 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 1sdoA1 GLU 62 HG2 0.05 -0.04 0.04 -0.04 2.34 2.35 1sdoA1 GLU 62 HG3 0.05 0.07 0.05 -0.04 2.34 2.47 1sdoA1 ALA 63 H 0.06 0.52 -0.13 -0.55 8.40 8.31 1sdoA1 ALA 63 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1sdoA1 ALA 63 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1sdoA1 PHE 64 H 0.26 0.50 -0.16 -0.55 8.34 8.39 1sdoA1 PHE 64 HA -0.07 0.08 0.42 -0.75 4.62 4.29 1sdoA1 PHE 64 HB2 0.06 0.09 0.12 -0.04 3.15 3.37 1sdoA1 PHE 64 HB3 -0.15 -0.05 -0.10 -0.04 3.06 2.72 1sdoA1 PHE 64 HD2 -0.03 0.11 -0.07 -0.04 7.28 7.26 1sdoA1 PHE 64 HE2 0.04 -0.02 -0.13 -0.04 7.38 7.23 1sdoA1 PHE 64 HZ 0.04 0.01 -0.12 -0.04 7.32 7.20 1sdoA1 LYS 65 H 0.21 0.57 -0.18 -0.55 8.42 8.47 1sdoA1 LYS 65 HA 0.31 -0.03 0.38 -0.75 4.32 4.22 1sdoA1 LYS 65 HB2 0.32 0.05 0.16 -0.04 1.87 2.36 1sdoA1 LYS 65 HB3 0.17 0.12 0.19 -0.04 1.79 2.23 1sdoA1 LYS 65 HG2 0.21 0.00 -0.19 -0.04 1.46 1.45 1sdoA1 LYS 65 HG3 0.34 -0.04 0.03 -0.04 1.46 1.75 1sdoA1 LYS 65 HD2 0.12 -0.04 -0.00 -0.04 1.69 1.73 1sdoA1 LYS 65 HD3 0.11 0.02 -0.00 -0.04 1.68 1.77 1sdoA1 LYS 65 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 1sdoA1 LYS 65 HE3 0.07 -0.02 -0.00 -0.04 2.99 3.00 1sdoA1 GLU 66 H 0.08 0.57 -0.16 -0.55 8.60 8.54 1sdoA1 GLU 66 HA 0.08 0.00 0.41 -0.75 4.29 4.03 1sdoA1 GLU 66 HB2 0.04 -0.02 0.11 -0.04 2.09 2.19 1sdoA1 GLU 66 HB3 0.01 0.12 0.15 -0.04 1.99 2.24 1sdoA1 GLU 66 HG2 0.01 0.03 -0.29 -0.04 2.34 2.05 1sdoA1 GLU 66 HG3 0.03 -0.05 0.01 -0.04 2.34 2.30 1sdoA1 LYS 67 H -0.03 0.45 -0.16 -0.55 8.42 8.12 1sdoA1 LYS 67 HA -0.00 0.03 0.40 -0.75 4.32 4.00 1sdoA1 LYS 67 HB2 -0.14 0.15 0.16 -0.04 1.87 2.00 1sdoA1 LYS 67 HB3 -0.11 -0.03 -0.08 -0.04 1.79 1.53 1sdoA1 LYS 67 HG2 -0.14 0.08 -0.04 -0.04 1.46 1.31 1sdoA1 LYS 67 HG3 -0.06 -0.04 0.01 -0.04 1.46 1.33 1sdoA1 LYS 67 HD2 -0.04 -0.06 -0.09 -0.04 1.69 1.46 1sdoA1 LYS 67 HD3 -0.08 0.08 0.00 -0.04 1.68 1.64 1sdoA1 LYS 67 HE2 -0.09 0.10 -0.11 -0.04 2.99 2.84 1sdoA1 LYS 67 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.84 1sdoA1 LEU 68 H -0.07 0.71 -0.11 -0.55 8.37 8.35 1sdoA1 LEU 68 HA -0.02 0.03 0.44 -0.75 4.35 4.05 1sdoA1 LEU 68 HB2 -0.47 0.07 0.12 -0.04 1.64 1.32 1sdoA1 LEU 68 HB3 -0.41 -0.06 -0.06 -0.04 1.64 1.07 1sdoA1 LEU 68 HG -0.28 0.06 -0.02 -0.04 1.64 1.35 1sdoA1 LEU 68 HD13 -1.14 -0.04 -0.21 -0.04 0.93 -0.50 1sdoA1 LEU 68 HD23 -0.80 -0.02 -0.10 -0.04 0.89 -0.06 1sdoA1 GLU 69 H 0.17 0.71 0.01 -0.55 8.60 8.95 1sdoA1 GLU 69 HA 0.27 0.19 0.52 -0.75 4.29 4.52 1sdoA1 GLU 69 HB2 0.17 0.11 0.16 -0.04 2.09 2.49 1sdoA1 GLU 69 HB3 0.15 -0.08 0.08 -0.04 1.99 2.10 1sdoA1 GLU 69 HG2 0.27 0.15 0.15 -0.04 2.34 2.87 1sdoA1 GLU 69 HG3 0.49 -0.05 0.10 -0.04 2.34 2.83 1sdoA1 ALA 70 H 0.11 0.47 -0.34 -0.55 8.40 8.09 1sdoA1 ALA 70 HA 0.07 -0.03 0.42 -0.75 4.34 4.05 1sdoA1 ALA 70 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1sdoA1 LYS 71 H 0.20 0.36 -0.57 -0.55 8.42 7.85 1sdoA1 LYS 71 HA 0.09 0.14 0.83 -0.75 4.32 4.63 1sdoA1 LYS 71 HB2 0.42 0.08 0.10 -0.04 1.87 2.43 1sdoA1 LYS 71 HB3 0.23 -0.10 0.16 -0.04 1.79 2.04 1sdoA1 LYS 71 HG2 0.11 0.17 -0.05 -0.04 1.46 1.65 1sdoA1 LYS 71 HG3 0.14 -0.08 -0.02 -0.04 1.46 1.46 1sdoA1 LYS 71 HD2 0.09 -0.07 -0.00 -0.04 1.69 1.66 1sdoA1 LYS 71 HD3 0.07 0.14 -0.12 -0.04 1.68 1.72 1sdoA1 LYS 71 HE2 0.04 0.02 -0.09 -0.04 2.99 2.92 1sdoA1 LYS 71 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 1sdoA1 GLY 72 H 0.12 0.47 -0.40 -0.55 8.43 8.07 1sdoA1 GLY 72 HA2 0.04 0.01 0.27 -0.51 4.01 3.82 1sdoA1 GLY 72 HA3 -0.06 0.03 0.47 -0.51 4.01 3.95 1sdoA1 TRP 73 H 0.38 0.45 -0.12 -0.55 7.97 8.13 1sdoA1 TRP 73 HA 0.11 0.13 0.53 -0.75 4.62 4.65 1sdoA1 TRP 73 HB2 0.15 -0.04 -0.17 -0.04 3.23 3.13 1sdoA1 TRP 73 HB3 0.26 -0.14 -0.15 -0.04 3.23 3.16 1sdoA1 TRP 73 HD1 0.03 0.21 -0.05 -0.04 7.22 7.37 1sdoA1 TRP 73 HE1 0.04 -0.02 -0.11 -0.04 10.20 10.07 1sdoA1 TRP 73 HE3 0.13 -0.06 -0.58 -0.04 7.59 7.04 1sdoA1 TRP 73 HZ2 0.06 -0.03 -0.10 -0.04 7.44 7.33 1sdoA1 TRP 73 HZ3 0.07 0.19 -0.21 -0.04 7.13 7.14 1sdoA1 TRP 73 HH2 0.06 -0.04 -0.14 -0.04 7.19 7.03 1sdoA1 LYS 74 H 0.17 0.63 0.36 -0.55 8.42 9.02 1sdoA1 LYS 74 HA 0.16 0.18 1.07 -0.75 4.32 4.98 1sdoA1 LYS 74 HB2 0.06 0.04 0.08 -0.04 1.87 2.02 1sdoA1 LYS 74 HB3 0.06 -0.08 0.14 -0.04 1.79 1.87 1sdoA1 LYS 74 HG2 0.09 0.01 -0.18 -0.04 1.46 1.34 1sdoA1 LYS 74 HG3 0.06 0.13 -0.49 -0.04 1.46 1.12 1sdoA1 LYS 74 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1sdoA1 LYS 74 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 1sdoA1 LYS 74 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 1sdoA1 LYS 74 HE3 0.02 0.05 -0.00 -0.04 2.99 3.01 1sdoA1 GLU 75 H 0.04 0.02 0.22 -0.55 8.60 8.34 1sdoA1 GLU 75 HA -0.02 0.14 0.48 -0.75 4.29 4.13 1sdoA1 GLU 75 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 1sdoA1 GLU 75 HB3 -0.03 -0.03 0.19 -0.04 1.99 2.09 1sdoA1 GLU 75 HG2 0.03 -0.03 0.11 -0.04 2.34 2.41 1sdoA1 GLU 75 HG3 0.03 -0.00 -0.19 -0.04 2.34 2.14 1sdoA1 SER 76 H 0.04 0.59 0.38 -0.55 8.46 8.92 1sdoA1 SER 76 HA 0.13 0.16 0.78 -0.75 4.49 4.80 1sdoA1 SER 76 HB2 0.07 0.11 -0.17 -0.04 3.95 3.92 1sdoA1 SER 76 HB3 -0.03 -0.10 -0.05 -0.04 3.93 3.70 1sdoA1 ARG 77 H 0.19 0.31 0.19 -0.55 8.46 8.61 1sdoA1 ARG 77 HA 0.29 0.26 1.05 -0.75 4.34 5.19 1sdoA1 ARG 77 HB2 0.08 -0.02 -0.07 -0.04 1.90 1.85 1sdoA1 ARG 77 HB3 0.05 -0.02 0.05 -0.04 1.80 1.84 1sdoA1 ARG 77 HG2 -0.01 -0.04 -0.30 -0.04 1.67 1.28 1sdoA1 ARG 77 HG3 0.09 0.12 0.00 -0.04 1.67 1.84 1sdoA1 ARG 77 HD2 -0.22 -0.03 -0.10 -0.04 3.22 2.84 1sdoA1 ARG 77 HD3 -0.13 -0.01 -0.08 -0.04 3.22 2.95 1sdoA1 THR 78 H -0.05 0.59 0.32 -0.55 8.28 8.59 1sdoA1 THR 78 HA -0.03 0.18 0.95 -0.75 4.39 4.74 1sdoA1 THR 78 HB -0.54 -0.02 -0.16 -0.04 4.32 3.56 1sdoA1 THR 78 HG23 -0.49 -0.01 -0.15 -0.04 1.22 0.53 1sdoA1 ASN 79 H 0.02 0.19 0.20 -0.55 8.53 8.40 1sdoA1 ASN 79 HA -0.05 0.23 1.12 -0.75 4.76 5.30 1sdoA1 ASN 79 HB2 -0.02 -0.04 0.11 -0.04 2.88 2.89 1sdoA1 ASN 79 HB3 -0.12 0.03 0.13 -0.04 2.79 2.79 1sdoA1 ASN 79 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.88 1sdoA1 ASN 79 HD22 -0.01 0.01 0.02 -0.04 7.74 7.71 1sdoA1 TYR 80 H -0.39 0.62 0.34 -0.55 8.29 8.31 1sdoA1 TYR 80 HA -0.01 0.08 0.50 -0.75 4.56 4.37 1sdoA1 TYR 80 HB2 -0.00 0.02 0.01 -0.04 3.06 3.06 1sdoA1 TYR 80 HB3 -0.03 0.22 -0.08 -0.04 2.98 3.04 1sdoA1 TYR 80 HD2 -0.05 0.03 -0.51 -0.04 7.15 6.57 1sdoA1 TYR 80 HE2 -0.07 -0.03 -0.22 -0.04 6.85 6.49 1sdoA1 TYR 81 H 0.30 0.27 0.10 -0.55 8.29 8.40 1sdoA1 TYR 81 HA 0.01 0.30 0.97 -0.75 4.56 5.09 1sdoA1 TYR 81 HB2 0.05 -0.02 -0.00 -0.04 3.06 3.04 1sdoA1 TYR 81 HB3 0.03 0.01 -0.12 -0.04 2.98 2.86 1sdoA1 TYR 81 HD2 0.02 0.00 -0.22 -0.04 7.15 6.91 1sdoA1 TYR 81 HE2 0.00 -0.05 -0.23 -0.04 6.85 6.53 1sdoA1 VAL 82 H 0.09 0.59 0.25 -0.55 8.24 8.62 1sdoA1 VAL 82 HA 0.14 0.18 0.74 -0.75 4.13 4.44 1sdoA1 VAL 82 HB 0.09 0.00 0.08 -0.04 2.12 2.25 1sdoA1 VAL 82 HG13 0.20 0.01 -0.13 -0.04 0.97 1.01 1sdoA1 VAL 82 HG23 0.04 0.03 -0.13 -0.04 0.95 0.86 1sdoA1 THR 83 H 0.06 0.35 0.18 -0.55 8.28 8.33 1sdoA1 THR 83 HA 0.05 0.17 0.55 -0.75 4.39 4.41 1sdoA1 THR 83 HB 0.05 0.18 -0.14 -0.04 4.32 4.37 1sdoA1 THR 83 HG23 0.04 0.00 -0.23 -0.04 1.22 0.99 1sdoA1 ALA 84 H 0.02 0.19 0.15 -0.55 8.40 8.21 1sdoA1 ALA 84 HA 0.02 0.15 0.56 -0.75 4.34 4.32 1sdoA1 ALA 84 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1sdoA1 ASP 85 H 0.02 0.05 -0.18 -0.55 8.40 7.74 1sdoA1 ASP 85 HA 0.01 0.20 0.58 -0.75 4.63 4.66 1sdoA1 ASP 85 HB2 0.01 0.05 0.07 -0.04 2.71 2.81 1sdoA1 ASP 85 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1sdoA1 PRO 86 HA 0.01 0.10 0.38 -0.51 4.44 4.43 1sdoA1 PRO 86 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 1sdoA1 PRO 86 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1sdoA1 PRO 86 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 1sdoA1 PRO 86 HG3 0.01 0.11 0.12 -0.04 2.03 2.22 1sdoA1 PRO 86 HD2 0.01 0.03 0.25 -0.04 3.68 3.92 1sdoA1 PRO 86 HD3 0.01 0.46 0.48 -0.04 3.65 4.56 1sdoA1 LYS 87 H 0.01 0.14 -0.13 -0.55 8.42 7.88 1sdoA1 LYS 87 HA 0.00 0.11 0.43 -0.75 4.32 4.11 1sdoA1 LYS 87 HB2 0.00 0.03 0.08 -0.04 1.87 1.93 1sdoA1 LYS 87 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 1sdoA1 LYS 87 HG2 0.00 0.03 -0.30 -0.04 1.46 1.15 1sdoA1 LYS 87 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 1sdoA1 LYS 87 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 1sdoA1 LYS 87 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1sdoA1 LYS 87 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 1sdoA1 LYS 87 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1sdoA1 LEU 88 H 0.01 0.07 -0.25 -0.55 8.37 7.66 1sdoA1 LEU 88 HA 0.01 0.09 0.37 -0.75 4.35 4.06 1sdoA1 LEU 88 HB2 0.01 0.04 0.02 -0.04 1.64 1.68 1sdoA1 LEU 88 HB3 0.01 0.04 -0.07 -0.04 1.64 1.58 1sdoA1 LEU 88 HG 0.00 -0.11 -0.02 -0.04 1.64 1.48 1sdoA1 LEU 88 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1sdoA1 LEU 88 HD23 0.00 0.03 -0.08 -0.04 0.89 0.79 1sdoA1 ILE 89 H 0.01 0.36 -0.31 -0.55 8.25 7.77 1sdoA1 ILE 89 HA 0.03 0.07 0.36 -0.75 4.18 3.88 1sdoA1 ILE 89 HB 0.01 0.12 0.14 -0.04 1.89 2.12 1sdoA1 ILE 89 HG12 0.04 -0.07 -0.01 -0.04 1.49 1.41 1sdoA1 ILE 89 HG13 0.02 0.18 -0.12 -0.04 1.21 1.25 1sdoA1 ILE 89 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.75 1sdoA1 ILE 89 HD13 0.02 0.04 -0.07 -0.04 0.88 0.84 1sdoA1 ARG 90 H 0.01 0.48 -0.07 -0.55 8.46 8.33 1sdoA1 ARG 90 HA -0.00 0.02 0.39 -0.75 4.34 3.99 1sdoA1 ARG 90 HB2 0.00 0.08 0.18 -0.04 1.90 2.13 1sdoA1 ARG 90 HB3 -0.00 -0.02 0.01 -0.04 1.80 1.75 1sdoA1 ARG 90 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.67 1sdoA1 ARG 90 HG3 0.00 0.03 0.07 -0.04 1.67 1.73 1sdoA1 ARG 90 HD2 0.00 -0.00 0.01 -0.04 3.22 3.18 1sdoA1 ARG 90 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1sdoA1 GLU 91 H 0.00 0.34 -0.38 -0.55 8.60 8.02 1sdoA1 GLU 91 HA -0.00 0.08 0.55 -0.75 4.29 4.17 1sdoA1 GLU 91 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 1sdoA1 GLU 91 HB3 -0.00 -0.05 0.07 -0.04 1.99 1.97 1sdoA1 GLU 91 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.20 1sdoA1 GLU 91 HG3 0.00 0.53 0.11 -0.04 2.34 2.94 1sdoA1 THR 92 H 0.01 0.42 -0.26 -0.55 8.28 7.90 1sdoA1 THR 92 HA 0.01 0.17 1.00 -0.75 4.39 4.81 1sdoA1 THR 92 HB 0.04 -0.12 0.12 -0.04 4.32 4.31 1sdoA1 THR 92 HG23 0.01 0.00 -0.08 -0.04 1.22 1.12 1sdoA1 LEU 93 H -0.00 0.35 -0.07 -0.55 8.37 8.10 1sdoA1 LEU 93 HA -0.03 0.00 0.35 -0.75 4.35 3.93 1sdoA1 LEU 93 HB2 -0.02 0.03 0.11 -0.04 1.64 1.72 1sdoA1 LEU 93 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.52 1sdoA1 LEU 93 HG -0.01 0.26 -0.02 -0.04 1.64 1.83 1sdoA1 LEU 93 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1sdoA1 LEU 93 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.74 1sdoA1 SER 94 H -0.02 0.07 -0.25 -0.55 8.46 7.72 1sdoA1 SER 94 HA -0.04 0.31 0.64 -0.75 4.49 4.64 1sdoA1 SER 94 HB2 -0.02 -0.04 0.00 -0.04 3.95 3.85 1sdoA1 SER 94 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.97 1sdoA1 LEU 95 H 0.00 0.39 -0.41 -0.55 8.37 7.81 1sdoA1 LEU 95 HA 0.00 0.08 0.64 -0.75 4.35 4.31 1sdoA1 LEU 95 HB2 0.02 0.09 0.01 -0.04 1.64 1.72 1sdoA1 LEU 95 HB3 0.01 -0.16 0.07 -0.04 1.64 1.52 1sdoA1 LEU 95 HG 0.00 -0.00 0.00 -0.04 1.64 1.60 1sdoA1 LEU 95 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1sdoA1 LEU 95 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 1sdoA1 GLU 96 H 0.02 0.03 0.17 -0.55 8.60 8.27 1sdoA1 GLU 96 HA 0.04 0.26 0.57 -0.75 4.29 4.41 1sdoA1 GLU 96 HB2 0.03 -0.15 0.13 -0.04 2.09 2.05 1sdoA1 GLU 96 HB3 0.04 -0.02 0.12 -0.04 1.99 2.08 1sdoA1 GLU 96 HG2 0.01 0.01 0.12 -0.04 2.34 2.44 1sdoA1 GLU 96 HG3 0.02 -0.02 0.08 -0.04 2.34 2.37 1sdoA1 PRO 97 HA 0.25 0.08 0.37 -0.51 4.44 4.62 1sdoA1 PRO 97 HB2 0.14 -0.07 0.09 -0.04 2.28 2.40 1sdoA1 PRO 97 HB3 0.14 0.01 -0.07 -0.04 2.02 2.06 1sdoA1 PRO 97 HG2 0.05 -0.01 0.12 -0.04 2.03 2.15 1sdoA1 PRO 97 HG3 0.08 0.46 0.11 -0.04 2.03 2.64 1sdoA1 PRO 97 HD2 0.06 0.03 0.24 -0.04 3.68 3.96 1sdoA1 PRO 97 HD3 0.05 0.31 0.32 -0.04 3.65 4.29 1sdoA1 GLU 98 H 0.09 0.17 -0.10 -0.55 8.60 8.22 1sdoA1 GLU 98 HA 0.01 0.06 0.39 -0.75 4.29 4.00 1sdoA1 GLU 98 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 1sdoA1 GLU 98 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 1sdoA1 GLU 98 HG2 0.07 -0.02 0.05 -0.04 2.34 2.40 1sdoA1 GLU 98 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 1sdoA1 GLU 99 H 0.03 0.21 -0.37 -0.55 8.60 7.93 1sdoA1 GLU 99 HA -0.02 0.05 0.50 -0.75 4.29 4.06 1sdoA1 GLU 99 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 1sdoA1 GLU 99 HB3 0.01 0.15 0.10 -0.04 1.99 2.21 1sdoA1 GLU 99 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1sdoA1 GLU 99 HG3 -0.00 0.04 -0.06 -0.04 2.34 2.27 1sdoA1 GLN 100 H 0.04 0.47 -0.18 -0.55 8.47 8.26 1sdoA1 GLN 100 HA 0.02 0.06 0.41 -0.75 4.36 4.08 1sdoA1 GLN 100 HB2 0.22 0.04 0.15 -0.04 2.15 2.52 1sdoA1 GLN 100 HB3 0.13 0.00 0.01 -0.04 2.02 2.13 1sdoA1 GLN 100 HG2 0.07 0.16 -0.00 -0.04 2.40 2.58 1sdoA1 GLN 100 HG3 0.09 0.18 -0.37 -0.04 2.39 2.25 1sdoA1 GLN 100 HE21 0.08 -0.08 0.03 -0.04 6.97 6.96 1sdoA1 GLN 100 HE22 0.05 0.30 0.01 -0.04 7.69 8.01 1sdoA1 LYS 101 H -0.27 0.50 -0.08 -0.55 8.42 8.01 1sdoA1 LYS 101 HA -0.38 0.00 0.37 -0.75 4.32 3.56 1sdoA1 LYS 101 HB2 -1.88 0.02 0.05 -0.04 1.87 0.02 1sdoA1 LYS 101 HB3 -0.47 0.09 0.08 -0.04 1.79 1.45 1sdoA1 LYS 101 HG2 -0.28 0.00 -0.13 -0.04 1.46 1.00 1sdoA1 LYS 101 HG3 -0.52 -0.04 0.01 -0.04 1.46 0.87 1sdoA1 LYS 101 HD2 -0.14 -0.00 -0.03 -0.04 1.69 1.47 1sdoA1 LYS 101 HD3 -0.60 -0.01 -0.05 -0.04 1.68 0.97 1sdoA1 LYS 101 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1sdoA1 LYS 101 HE3 -0.21 0.04 -0.01 -0.04 2.99 2.76 1sdoA1 LYS 102 H -0.13 0.44 -0.27 -0.55 8.42 7.90 1sdoA1 LYS 102 HA -0.08 -0.01 0.35 -0.75 4.32 3.83 1sdoA1 LYS 102 HB2 -0.06 0.08 0.15 -0.04 1.87 2.00 1sdoA1 LYS 102 HB3 -0.04 0.09 0.17 -0.04 1.79 1.96 1sdoA1 LYS 102 HG2 -0.03 0.01 -0.15 -0.04 1.46 1.24 1sdoA1 LYS 102 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 1sdoA1 LYS 102 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 1sdoA1 LYS 102 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1sdoA1 LYS 102 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1sdoA1 LYS 102 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1sdoA1 VAL 103 H -0.05 0.63 -0.14 -0.55 8.24 8.13 1sdoA1 VAL 103 HA -0.02 0.00 0.39 -0.75 4.13 3.75 1sdoA1 VAL 103 HB -0.01 0.11 0.13 -0.04 2.12 2.31 1sdoA1 VAL 103 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.75 1sdoA1 VAL 103 HG23 -0.01 0.04 0.04 -0.04 0.95 0.97 1sdoA1 ILE 104 H -0.04 0.65 -0.12 -0.55 8.25 8.19 1sdoA1 ILE 104 HA -0.01 -0.03 0.35 -0.75 4.18 3.73 1sdoA1 ILE 104 HB -0.04 0.05 0.06 -0.04 1.89 1.91 1sdoA1 ILE 104 HG12 0.02 -0.13 -0.15 -0.04 1.49 1.19 1sdoA1 ILE 104 HG13 0.00 0.09 -0.01 -0.04 1.21 1.26 1sdoA1 ILE 104 HG23 0.01 0.04 -0.47 -0.04 0.93 0.47 1sdoA1 ILE 104 HD13 0.07 -0.01 -0.28 -0.04 0.88 0.61 1sdoA1 GLU 105 H -0.06 0.69 -0.04 -0.55 8.60 8.64 1sdoA1 GLU 105 HA -0.02 0.18 0.49 -0.75 4.29 4.18 1sdoA1 GLU 105 HB2 -0.06 0.09 0.10 -0.04 2.09 2.18 1sdoA1 GLU 105 HB3 -0.03 -0.08 0.06 -0.04 1.99 1.90 1sdoA1 GLU 105 HG2 -0.04 0.00 0.10 -0.04 2.34 2.36 1sdoA1 GLU 105 HG3 -0.09 0.14 0.12 -0.04 2.34 2.47 1sdoA1 ALA 106 H -0.03 0.52 -0.29 -0.55 8.40 8.06 1sdoA1 ALA 106 HA -0.02 -0.00 0.43 -0.75 4.34 3.99 1sdoA1 ALA 106 HB3 -0.02 0.01 0.11 -0.04 1.41 1.48 1sdoA1 ALA 107 H -0.01 0.42 -0.43 -0.55 8.40 7.83 1sdoA1 ALA 107 HA -0.01 0.09 0.64 -0.75 4.34 4.31 1sdoA1 ALA 107 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 1sdoA1 GLY 108 H -0.01 0.50 -0.51 -0.55 8.43 7.86 1sdoA1 GLY 108 HA2 -0.01 0.04 0.29 -0.51 4.01 3.83 1sdoA1 GLY 108 HA3 -0.00 0.02 0.47 -0.51 4.01 3.99 1sdoA1 LYS 109 H -0.01 0.41 -0.06 -0.55 8.42 8.21 1sdoA1 LYS 109 HA 0.00 0.15 0.91 -0.75 4.32 4.63 1sdoA1 LYS 109 HB2 0.00 0.11 -0.05 -0.04 1.87 1.89 1sdoA1 LYS 109 HB3 0.01 -0.13 0.02 -0.04 1.79 1.65 1sdoA1 LYS 109 HG2 0.00 0.18 -0.36 -0.04 1.46 1.24 1sdoA1 LYS 109 HG3 0.01 -0.12 -0.05 -0.04 1.46 1.24 1sdoA1 LYS 109 HD2 0.01 -0.14 0.02 -0.04 1.69 1.53 1sdoA1 LYS 109 HD3 0.00 0.16 0.04 -0.04 1.68 1.85 1sdoA1 LYS 109 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1sdoA1 LYS 109 HE3 0.00 0.14 -0.07 -0.04 2.99 3.02 1sdoA1 GLU 110 H 0.01 0.06 0.12 -0.55 8.60 8.24 1sdoA1 GLU 110 HA 0.01 0.14 0.61 -0.75 4.29 4.29 1sdoA1 GLU 110 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 1sdoA1 GLU 110 HB3 0.02 -0.09 0.11 -0.04 1.99 1.99 1sdoA1 GLU 110 HG2 0.04 -0.00 -0.44 -0.04 2.34 1.89 1sdoA1 GLU 110 HG3 0.03 0.04 -0.01 -0.04 2.34 2.36 1sdoA1 ALA 111 H 0.02 0.17 0.18 -0.55 8.40 8.23 1sdoA1 ALA 111 HA 0.09 0.31 0.82 -0.75 4.34 4.81 1sdoA1 ALA 111 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1sdoA1 LEU 112 H 0.15 0.72 0.24 -0.55 8.37 8.93 1sdoA1 LEU 112 HA 0.09 0.13 0.95 -0.75 4.35 4.76 1sdoA1 LEU 112 HB2 0.04 -0.05 0.00 -0.04 1.64 1.60 1sdoA1 LEU 112 HB3 0.02 0.05 -0.04 -0.04 1.64 1.63 1sdoA1 LEU 112 HG 0.05 -0.01 -0.42 -0.04 1.64 1.22 1sdoA1 LEU 112 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1sdoA1 LEU 112 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 1sdoA1 LYS 113 H 0.01 0.12 0.14 -0.55 8.42 8.14 1sdoA1 LYS 113 HA -0.48 0.14 0.57 -0.75 4.32 3.80 1sdoA1 LYS 113 HB2 -0.07 -0.03 0.14 -0.04 1.87 1.87 1sdoA1 LYS 113 HB3 -0.19 0.05 0.01 -0.04 1.79 1.62 1sdoA1 LYS 113 HG2 -0.42 0.02 -0.02 -0.04 1.46 1.00 1sdoA1 LYS 113 HG3 0.08 -0.01 0.04 -0.04 1.46 1.53 1sdoA1 LYS 113 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 1sdoA1 LYS 113 HD3 -0.10 0.02 -0.01 -0.04 1.68 1.55 1sdoA1 LYS 113 HE2 0.22 -0.01 -0.04 -0.04 2.99 3.12 1sdoA1 LYS 113 HE3 0.15 0.00 -0.02 -0.04 2.99 3.08 1sdoA1 SER 114 H -0.45 0.62 0.49 -0.55 8.46 8.58 1sdoA1 SER 114 HA -0.20 0.10 0.65 -0.75 4.49 4.29 1sdoA1 SER 114 HB2 -0.23 0.03 -0.23 -0.04 3.95 3.47 1sdoA1 SER 114 HB3 -0.82 0.00 -0.06 -0.04 3.93 3.02 1sdoA1 TYR 115 H -0.56 0.30 0.25 -0.55 8.29 7.74 1sdoA1 TYR 115 HA -0.39 0.21 0.63 -0.75 4.56 4.25 1sdoA1 TYR 115 HB2 -0.10 0.09 0.11 -0.04 3.06 3.11 1sdoA1 TYR 115 HB3 -0.20 0.06 -0.17 -0.04 2.98 2.62 1sdoA1 TYR 115 HD2 -0.07 0.00 -0.38 -0.04 7.15 6.66 1sdoA1 TYR 115 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1sdoA1 ASN 116 H 0.15 0.58 0.38 -0.55 8.53 9.09 1sdoA1 ASN 116 HA 0.04 0.10 0.73 -0.75 4.76 4.88 1sdoA1 ASN 116 HB2 -0.09 0.01 0.02 -0.04 2.88 2.78 1sdoA1 ASN 116 HB3 0.22 -0.01 0.00 -0.04 2.79 2.97 1sdoA1 ASN 116 HD21 0.17 -0.03 -0.05 -0.04 7.03 7.08 1sdoA1 ASN 116 HD22 0.21 -0.05 0.08 -0.04 7.74 7.94 1sdoA1 GLN 117 H 0.27 0.24 0.20 -0.55 8.47 8.64 1sdoA1 GLN 117 HA 0.41 0.34 1.07 -0.75 4.36 5.43 1sdoA1 GLN 117 HB2 0.34 -0.04 -0.16 -0.04 2.15 2.25 1sdoA1 GLN 117 HB3 0.21 -0.05 0.03 -0.04 2.02 2.17 1sdoA1 GLN 117 HG2 0.09 -0.03 -0.10 -0.04 2.40 2.31 1sdoA1 GLN 117 HG3 0.14 0.15 0.04 -0.04 2.39 2.68 1sdoA1 GLN 117 HE21 -0.05 -0.01 -0.08 -0.04 6.97 6.79 1sdoA1 GLN 117 HE22 0.02 0.03 -0.12 -0.04 7.69 7.58 1sdoA1 THR 118 H 0.16 0.71 0.36 -0.55 8.28 8.96 1sdoA1 THR 118 HA -0.03 0.10 0.75 -0.75 4.39 4.46 1sdoA1 THR 118 HB -0.23 0.02 -0.24 -0.04 4.32 3.83 1sdoA1 THR 118 HG23 -0.47 0.01 -0.23 -0.04 1.22 0.49 1sdoA1 ASP 119 H -0.24 0.13 0.14 -0.55 8.40 7.88 1sdoA1 ASP 119 HA -0.24 0.09 0.58 -0.75 4.63 4.31 1sdoA1 ASP 119 HB2 -1.15 -0.01 0.11 -0.04 2.71 1.63 1sdoA1 ASP 119 HB3 -1.19 0.06 -0.01 -0.04 2.70 1.53 1sdoA1 PHE 120 H -0.11 0.06 -0.09 -0.55 8.34 7.65 1sdoA1 PHE 120 HA 0.23 0.28 0.83 -0.75 4.62 5.21 1sdoA1 PHE 120 HB2 0.01 0.08 0.23 -0.04 3.15 3.43 1sdoA1 PHE 120 HB3 0.15 0.03 -0.09 -0.04 3.06 3.11 1sdoA1 PHE 120 HD2 0.07 0.21 -0.12 -0.04 7.28 7.39 1sdoA1 PHE 120 HE2 0.05 0.01 -0.01 -0.04 7.38 7.38 1sdoA1 PHE 120 HZ 0.07 -0.01 -0.03 -0.04 7.32 7.31 1sdoA1 VAL 121 H 0.30 0.63 0.21 -0.55 8.24 8.83 1sdoA1 VAL 121 HA 0.36 0.36 1.09 -0.75 4.13 5.18 1sdoA1 VAL 121 HB 0.08 0.17 -0.02 -0.04 2.12 2.31 1sdoA1 VAL 121 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 1sdoA1 VAL 121 HG23 -0.08 -0.06 -0.29 -0.04 0.95 0.48 1sdoA1 LYS 122 H 0.06 0.54 0.26 -0.55 8.42 8.73 1sdoA1 LYS 122 HA -0.23 0.09 0.64 -0.75 4.32 4.07 1sdoA1 LYS 122 HB2 -0.95 0.15 -0.11 -0.04 1.87 0.92 1sdoA1 LYS 122 HB3 -2.41 -0.05 -0.07 -0.04 1.79 -0.78 1sdoA1 LYS 122 HG2 -0.51 -0.06 -0.20 -0.04 1.46 0.65 1sdoA1 LYS 122 HG3 -0.44 0.06 0.07 -0.04 1.46 1.11 1sdoA1 LYS 122 HD2 -1.09 0.13 -0.27 -0.04 1.69 0.42 1sdoA1 LYS 122 HD3 -1.70 -0.10 -0.14 -0.04 1.68 -0.30 1sdoA1 LYS 122 HE2 -0.17 -0.12 -0.07 -0.04 2.99 2.58 1sdoA1 LYS 122 HE3 -0.23 -0.02 -0.01 -0.04 2.99 2.69 1sdoA1 ASP 123 H -0.12 0.20 0.16 -0.55 8.40 8.09 1sdoA1 ASP 123 HA -0.01 0.05 0.35 -0.75 4.63 4.27 1sdoA1 ASP 123 HB2 -0.08 0.09 -0.23 -0.04 2.71 2.45 1sdoA1 ASP 123 HB3 0.05 0.03 0.21 -0.04 2.70 2.95 1sdoA1 ARG 124 H 0.02 0.04 -0.24 -0.55 8.46 7.73 1sdoA1 ARG 124 HA 0.08 0.25 0.36 -0.75 4.34 4.27 1sdoA1 ARG 124 HB2 0.08 0.19 -0.08 -0.04 1.90 2.05 1sdoA1 ARG 124 HB3 0.08 -0.16 0.13 -0.04 1.80 1.82 1sdoA1 ARG 124 HG2 0.06 0.23 -0.06 -0.04 1.67 1.86 1sdoA1 ARG 124 HG3 0.05 -0.14 -0.17 -0.04 1.67 1.36 1sdoA1 ARG 124 HD2 0.04 0.00 -0.08 -0.04 3.22 3.14 1sdoA1 ARG 124 HD3 0.05 -0.02 -0.12 -0.04 3.22 3.09 1sdoA1 VAL 125 H 0.12 0.22 -0.19 -0.55 8.24 7.83 1sdoA1 VAL 125 HA 0.15 0.25 0.91 -0.75 4.13 4.69 1sdoA1 VAL 125 HB 0.43 0.08 0.06 -0.04 2.12 2.65 1sdoA1 VAL 125 HG13 0.27 -0.02 -0.21 -0.04 0.97 0.96 1sdoA1 VAL 125 HG23 0.17 0.03 -0.18 -0.04 0.95 0.93 1sdoA1 ALA 126 H 0.14 0.42 0.31 -0.55 8.40 8.71 1sdoA1 ALA 126 HA 0.23 0.37 1.11 -0.75 4.34 5.29 1sdoA1 ALA 126 HB3 0.07 -0.03 -0.02 -0.04 1.41 1.39 1sdoA1 ILE 127 H 0.19 0.72 0.29 -0.55 8.25 8.90 1sdoA1 ILE 127 HA 0.02 0.20 1.07 -0.75 4.18 4.72 1sdoA1 ILE 127 HB -0.30 0.01 0.03 -0.04 1.89 1.59 1sdoA1 ILE 127 HG12 -0.22 -0.02 -0.15 -0.04 1.49 1.06 1sdoA1 ILE 127 HG13 -0.32 0.01 -0.48 -0.04 1.21 0.37 1sdoA1 ILE 127 HG23 -0.25 -0.03 -0.28 -0.04 0.93 0.32 1sdoA1 ILE 127 HD13 -1.30 0.00 -0.15 -0.04 0.88 -0.61 1sdoA1 GLU 128 H 0.06 0.72 0.32 -0.55 8.60 9.15 1sdoA1 GLU 128 HA 0.08 0.11 0.93 -0.75 4.29 4.66 1sdoA1 GLU 128 HB2 0.06 -0.00 0.20 -0.04 2.09 2.30 1sdoA1 GLU 128 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 1sdoA1 GLU 128 HG2 -0.07 0.00 -0.26 -0.04 2.34 1.98 1sdoA1 GLU 128 HG3 -0.31 -0.02 -0.06 -0.04 2.34 1.91 1sdoA1 VAL 129 H 0.06 0.22 0.10 -0.55 8.24 8.07 1sdoA1 VAL 129 HA -0.35 0.17 0.86 -0.75 4.13 4.06 1sdoA1 VAL 129 HB -0.01 -0.03 0.16 -0.04 2.12 2.20 1sdoA1 VAL 129 HG13 -0.56 0.01 -0.15 -0.04 0.97 0.23 1sdoA1 VAL 129 HG23 -0.29 0.02 -0.14 -0.04 0.95 0.50 1sdoA1 GLN 130 H -0.40 0.69 0.19 -0.55 8.47 8.41 1sdoA1 GLN 130 HA -0.14 0.16 1.21 -0.75 4.36 4.83 1sdoA1 GLN 130 HB2 -0.14 0.08 0.06 -0.04 2.15 2.11 1sdoA1 GLN 130 HB3 -0.06 -0.10 -0.07 -0.04 2.02 1.74 1sdoA1 GLN 130 HG2 -0.05 -0.03 -0.37 -0.04 2.40 1.90 1sdoA1 GLN 130 HG3 0.00 -0.03 -0.15 -0.04 2.39 2.17 1sdoA1 GLN 130 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1sdoA1 GLN 130 HE22 0.00 -0.03 -0.10 -0.04 7.69 7.51 1sdoA1 PHE 131 H 0.02 0.21 0.07 -0.55 8.34 8.09 1sdoA1 PHE 131 HA 0.02 0.24 0.82 -0.75 4.62 4.95 1sdoA1 PHE 131 HB2 -0.00 0.01 0.11 -0.04 3.15 3.22 1sdoA1 PHE 131 HB3 0.02 -0.00 0.21 -0.04 3.06 3.25 1sdoA1 PHE 131 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.17 1sdoA1 PHE 131 HE2 -0.10 0.00 -0.19 -0.04 7.38 7.05 1sdoA1 PHE 131 HZ -0.03 0.03 -0.20 -0.04 7.32 7.08 1sdoA1 GLY 132 H 0.03 0.03 -0.17 -0.55 8.43 7.77 1sdoA1 GLY 132 HA2 0.01 0.23 0.78 -0.51 4.01 4.52 1sdoA1 GLY 132 HA3 -0.07 -0.02 0.36 -0.51 4.01 3.76 1sdoA1 LYS 133 H 0.11 0.09 0.17 -0.55 8.42 8.23 1sdoA1 LYS 133 HA 0.13 0.46 0.57 -0.75 4.32 4.73 1sdoA1 LYS 133 HB2 0.29 -0.09 0.13 -0.04 1.87 2.15 1sdoA1 LYS 133 HB3 -0.07 -0.00 0.16 -0.04 1.79 1.83 1sdoA1 LYS 133 HG2 0.08 0.13 0.02 -0.04 1.46 1.65 1sdoA1 LYS 133 HG3 0.08 -0.05 0.09 -0.04 1.46 1.53 1sdoA1 LYS 133 HD2 0.14 -0.04 0.05 -0.04 1.69 1.80 1sdoA1 LYS 133 HD3 0.03 0.01 0.05 -0.04 1.68 1.73 1sdoA1 LYS 133 HE2 0.05 0.06 0.02 -0.04 2.99 3.08 1sdoA1 LYS 133 HE3 0.04 -0.01 0.03 -0.04 2.99 3.00 1sdoA1 TYR 134 H 0.19 0.39 0.26 -0.55 8.29 8.58 1sdoA1 TYR 134 HA 0.05 0.00 0.33 -0.75 4.56 4.18 1sdoA1 TYR 134 HB2 0.01 0.01 0.08 -0.04 3.06 3.12 1sdoA1 TYR 134 HB3 0.04 0.09 0.14 -0.04 2.98 3.22 1sdoA1 TYR 134 HD2 0.01 0.02 -0.17 -0.04 7.15 6.97 1sdoA1 TYR 134 HE2 -0.01 0.04 -0.01 -0.04 6.85 6.82 1sdoA1 SER 135 H -0.59 0.09 -0.31 -0.55 8.46 7.10 1sdoA1 SER 135 HA 0.01 0.18 0.67 -0.75 4.49 4.59 1sdoA1 SER 135 HB2 -0.28 0.04 0.08 -0.04 3.95 3.75 1sdoA1 SER 135 HB3 -0.46 0.03 0.04 -0.04 3.93 3.50 1sdoA1 PHE 136 H 0.01 0.49 -0.05 -0.55 8.34 8.24 1sdoA1 PHE 136 HA 0.04 0.12 0.51 -0.75 4.62 4.53 1sdoA1 PHE 136 HB2 -0.02 0.07 0.06 -0.04 3.15 3.23 1sdoA1 PHE 136 HB3 0.00 0.02 0.03 -0.04 3.06 3.07 1sdoA1 PHE 136 HD2 -0.07 0.06 0.07 -0.04 7.28 7.30 1sdoA1 PHE 136 HE2 -0.12 0.03 0.02 -0.04 7.38 7.27 1sdoA1 PHE 136 HZ -0.09 0.06 0.00 -0.04 7.32 7.25 1sdoA1 VAL 137 H 0.12 0.24 -0.20 -0.55 8.24 7.85 1sdoA1 VAL 137 HA 0.07 0.09 0.42 -0.75 4.13 3.96 1sdoA1 VAL 137 HB 0.05 0.05 0.01 -0.04 2.12 2.20 1sdoA1 VAL 137 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 1sdoA1 VAL 137 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 1sdoA1 ALA 138 H 0.09 0.20 -0.20 -0.55 8.40 7.95 1sdoA1 ALA 138 HA 0.26 0.07 0.33 -0.75 4.34 4.24 1sdoA1 ALA 138 HB3 0.10 0.06 0.07 -0.04 1.41 1.61 1sdoA1 TYR 139 H 0.18 0.31 -0.32 -0.55 8.29 7.90 1sdoA1 TYR 139 HA 0.06 0.05 0.37 -0.75 4.56 4.29 1sdoA1 TYR 139 HB2 -0.06 0.08 0.10 -0.04 3.06 3.13 1sdoA1 TYR 139 HB3 0.03 0.09 0.11 -0.04 2.98 3.17 1sdoA1 TYR 139 HD2 0.02 0.02 -0.07 -0.04 7.15 7.08 1sdoA1 TYR 139 HE2 0.02 0.03 -0.01 -0.04 6.85 6.84 1sdoA1 ASP 140 H 0.14 0.48 -0.16 -0.55 8.40 8.31 1sdoA1 ASP 140 HA -0.06 -0.04 0.45 -0.75 4.63 4.23 1sdoA1 ASP 140 HB2 0.02 0.11 0.19 -0.04 2.71 2.99 1sdoA1 ASP 140 HB3 -0.09 -0.03 -0.07 -0.04 2.70 2.46 1sdoA1 LEU 141 H -0.02 0.63 -0.10 -0.55 8.37 8.34 1sdoA1 LEU 141 HA -0.01 0.03 0.45 -0.75 4.35 4.07 1sdoA1 LEU 141 HB2 -0.39 0.04 0.11 -0.04 1.64 1.36 1sdoA1 LEU 141 HB3 -0.60 0.04 -0.03 -0.04 1.64 1.01 1sdoA1 LEU 141 HG -0.05 0.14 -0.00 -0.04 1.64 1.68 1sdoA1 LEU 141 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.62 1sdoA1 LEU 141 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.66 1sdoA1 PHE 142 H 0.04 0.58 0.03 -0.55 8.34 8.45 1sdoA1 PHE 142 HA -0.05 0.12 0.62 -0.75 4.62 4.56 1sdoA1 PHE 142 HB2 -0.07 0.05 0.05 -0.04 3.15 3.15 1sdoA1 PHE 142 HB3 -0.05 -0.01 0.06 -0.04 3.06 3.02 1sdoA1 PHE 142 HD2 -0.04 0.08 0.06 -0.04 7.28 7.35 1sdoA1 PHE 142 HE2 -0.05 -0.02 -0.13 -0.04 7.38 7.14 1sdoA1 PHE 142 HZ -0.07 0.13 -0.08 -0.04 7.32 7.27 1sdoA1 VAL 143 H -0.17 0.38 -0.17 -0.55 8.24 7.72 1sdoA1 VAL 143 HA -0.12 0.27 1.11 -0.75 4.13 4.64 1sdoA1 VAL 143 HB -1.23 0.07 0.17 -0.04 2.12 1.09 1sdoA1 VAL 143 HG13 -0.20 -0.01 -0.12 -0.04 0.97 0.60 1sdoA1 VAL 143 HG23 -0.13 -0.01 -0.13 -0.04 0.95 0.64 1sdoA1 LYS 144 H -0.35 0.49 0.20 -0.55 8.42 8.21 1sdoA1 LYS 144 HA 0.04 0.04 0.38 -0.75 4.32 4.02 1sdoA1 LYS 144 HB2 -0.15 0.05 0.32 -0.04 1.87 2.04 1sdoA1 LYS 144 HB3 -0.07 -0.00 -0.03 -0.04 1.79 1.65 1sdoA1 LYS 144 HG2 0.18 -0.02 0.03 -0.04 1.46 1.60 1sdoA1 LYS 144 HG3 0.08 -0.00 -0.02 -0.04 1.46 1.48 1sdoA1 LYS 144 HD2 0.11 -0.06 0.02 -0.04 1.69 1.72 1sdoA1 LYS 144 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1sdoA1 LYS 144 HE2 0.21 0.08 0.13 -0.04 2.99 3.37 1sdoA1 LYS 144 HE3 0.24 -0.06 0.06 -0.04 2.99 3.19 1sdoA1 HIS 145 H -0.12 0.78 0.11 -0.55 8.41 8.63 1sdoA1 HIS 145 HA 0.10 -0.01 0.30 -0.75 4.63 4.27 1sdoA1 HIS 145 HB2 -0.10 0.21 0.12 -0.04 3.26 3.45 1sdoA1 HIS 145 HB3 -0.06 0.01 -0.12 -0.04 3.20 2.98 1sdoA1 HIS 145 HD2 -0.11 -0.03 -0.27 -0.04 6.97 6.53 1sdoA1 HIS 145 HE1 -0.03 0.02 -0.21 -0.04 7.75 7.48 1sdoA1 MET 146 H 0.04 0.18 -0.58 -0.55 8.47 7.56 1sdoA1 MET 146 HA 0.11 0.01 0.34 -0.75 4.52 4.22 1sdoA1 MET 146 HB2 -0.00 0.13 -0.23 -0.04 2.15 2.00 1sdoA1 MET 146 HB3 0.02 -0.00 -0.08 -0.04 2.03 1.93 1sdoA1 MET 146 HG2 -0.05 0.11 0.00 -0.04 2.63 2.65 1sdoA1 MET 146 HG3 0.02 0.06 0.06 -0.04 2.56 2.66 1sdoA1 MET 146 HE3 0.09 0.03 0.00 -0.04 2.10 2.18 1sdoA1 ALA 147 H 0.01 0.59 -0.27 -0.55 8.40 8.18 1sdoA1 ALA 147 HA -0.17 0.03 0.36 -0.75 4.34 3.81 1sdoA1 ALA 147 HB3 -0.14 0.01 0.04 -0.04 1.41 1.28 1sdoA1 PHE 148 H 0.30 0.50 -0.16 -0.55 8.34 8.42 1sdoA1 PHE 148 HA 0.06 0.05 0.31 -0.75 4.62 4.29 1sdoA1 PHE 148 HB2 0.11 0.09 -0.02 -0.04 3.15 3.29 1sdoA1 PHE 148 HB3 0.10 -0.07 -0.17 -0.04 3.06 2.88 1sdoA1 PHE 148 HD2 0.06 0.19 -0.16 -0.04 7.28 7.33 1sdoA1 PHE 148 HE2 0.06 -0.07 -0.43 -0.04 7.38 6.90 1sdoA1 PHE 148 HZ 0.09 0.05 -0.34 -0.04 7.32 7.07 1sdoA1 TYR 149 H 0.29 0.44 -0.37 -0.55 8.29 8.09 1sdoA1 TYR 149 HA 0.05 0.17 0.49 -0.75 4.56 4.52 1sdoA1 TYR 149 HB2 0.04 -0.01 -0.03 -0.04 3.06 3.02 1sdoA1 TYR 149 HB3 0.02 0.03 0.14 -0.04 2.98 3.12 1sdoA1 TYR 149 HD2 -0.03 0.05 -0.08 -0.04 7.15 7.05 1sdoA1 TYR 149 HE2 -0.06 -0.01 -0.03 -0.04 6.85 6.71 1sdoA1 VAL 150 H 0.09 0.70 0.02 -0.55 8.24 8.50 1sdoA1 VAL 150 HA -0.21 0.02 0.42 -0.75 4.13 3.61 1sdoA1 VAL 150 HB -0.08 0.07 0.09 -0.04 2.12 2.16 1sdoA1 VAL 150 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 1sdoA1 VAL 150 HG23 0.05 -0.00 0.03 -0.04 0.95 0.99 1sdoA1 SER 151 H -0.05 0.35 -0.42 -0.55 8.46 7.79 1sdoA1 SER 151 HA -0.05 0.19 0.58 -0.75 4.49 4.45 1sdoA1 SER 151 HB2 -0.08 0.00 0.06 -0.04 3.95 3.89 1sdoA1 SER 151 HB3 -0.03 -0.09 0.12 -0.04 3.93 3.88 1sdoA1 ASP 152 H -0.09 0.39 -0.67 -0.55 8.40 7.49 1sdoA1 ASP 152 HA -0.07 0.09 0.30 -0.75 4.63 4.19 1sdoA1 ASP 152 HB2 -0.06 0.04 -0.18 -0.04 2.71 2.46 1sdoA1 ASP 152 HB3 -0.02 0.15 0.07 -0.04 2.70 2.86 1sdoA1 LYS 153 H 0.09 0.64 0.07 -0.55 8.42 8.68 1sdoA1 LYS 153 HA 0.10 0.14 0.80 -0.75 4.32 4.61 1sdoA1 LYS 153 HB2 0.38 -0.04 -0.03 -0.04 1.87 2.14 1sdoA1 LYS 153 HB3 0.28 -0.11 -0.03 -0.04 1.79 1.90 1sdoA1 LYS 153 HG2 0.07 0.09 -0.26 -0.04 1.46 1.33 1sdoA1 LYS 153 HG3 0.15 -0.11 -0.10 -0.04 1.46 1.36 1sdoA1 LYS 153 HD2 0.12 -0.08 -0.01 -0.04 1.69 1.68 1sdoA1 LYS 153 HD3 0.06 0.18 -0.23 -0.04 1.68 1.66 1sdoA1 LYS 153 HE2 0.08 0.01 0.05 -0.04 2.99 3.08 1sdoA1 LYS 153 HE3 0.05 -0.05 0.04 -0.04 2.99 2.99 1sdoA1 ILE 154 H 0.16 0.32 0.00 -0.55 8.25 8.18 1sdoA1 ILE 154 HA 0.11 0.13 0.73 -0.75 4.18 4.40 1sdoA1 ILE 154 HB 0.12 0.08 -0.14 -0.04 1.89 1.91 1sdoA1 ILE 154 HG12 0.29 -0.10 -0.50 -0.04 1.49 1.13 1sdoA1 ILE 154 HG13 0.23 0.06 -0.51 -0.04 1.21 0.95 1sdoA1 ILE 154 HG23 0.12 -0.05 -0.48 -0.04 0.93 0.49 1sdoA1 ILE 154 HD13 0.19 0.03 -0.23 -0.04 0.88 0.83 1sdoA1 ASP 155 H 0.07 0.70 0.35 -0.55 8.40 8.97 1sdoA1 ASP 155 HA 0.11 0.18 0.90 -0.75 4.63 5.07 1sdoA1 ASP 155 HB2 -0.06 0.05 0.08 -0.04 2.71 2.75 1sdoA1 ASP 155 HB3 -0.38 -0.05 0.09 -0.04 2.70 2.33 1sdoA1 VAL 156 H 0.02 0.25 0.27 -0.55 8.24 8.22 1sdoA1 VAL 156 HA -0.17 0.32 0.70 -0.75 4.13 4.23 1sdoA1 VAL 156 HB 0.01 -0.06 -0.05 -0.04 2.12 1.98 1sdoA1 VAL 156 HG13 -0.10 0.02 -0.24 -0.04 0.97 0.61 1sdoA1 VAL 156 HG23 -0.22 0.00 -0.25 -0.04 0.95 0.44 1sdoA1 GLY 157 H -0.22 0.63 0.32 -0.55 8.43 8.62 1sdoA1 GLY 157 HA2 -0.15 0.16 1.03 -0.51 4.01 4.54 1sdoA1 GLY 157 HA3 -0.76 -0.01 0.29 -0.51 4.01 3.02 1sdoA1 VAL 158 H -0.07 0.62 0.37 -0.55 8.24 8.61 1sdoA1 VAL 158 HA -0.09 0.17 1.05 -0.75 4.13 4.51 1sdoA1 VAL 158 HB -0.04 -0.02 0.14 -0.04 2.12 2.16 1sdoA1 VAL 158 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 1sdoA1 VAL 158 HG23 0.01 -0.00 -0.24 -0.04 0.95 0.68 1sdoA1 GLU 159 H -0.03 0.61 0.35 -0.55 8.60 8.98 1sdoA1 GLU 159 HA 0.01 0.20 1.01 -0.75 4.29 4.75 1sdoA1 GLU 159 HB2 0.02 0.01 -0.10 -0.04 2.09 1.98 1sdoA1 GLU 159 HB3 -0.02 -0.08 0.15 -0.04 1.99 2.00 1sdoA1 GLU 159 HG2 -0.03 -0.05 -0.10 -0.04 2.34 2.12 1sdoA1 GLU 159 HG3 -0.04 0.06 -0.19 -0.04 2.34 2.12 1sdoA1 ILE 160 H -0.13 0.77 0.36 -0.55 8.25 8.69 1sdoA1 ILE 160 HA -0.06 0.19 0.99 -0.75 4.18 4.55 1sdoA1 ILE 160 HB -0.36 -0.05 0.20 -0.04 1.89 1.64 1sdoA1 ILE 160 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.34 1sdoA1 ILE 160 HG13 -0.11 -0.08 -0.22 -0.04 1.21 0.75 1sdoA1 ILE 160 HG23 -0.31 0.00 -0.16 -0.04 0.93 0.42 1sdoA1 ILE 160 HD13 -0.16 0.01 -0.13 -0.04 0.88 0.55 1sdoA1 LEU 161 H -0.02 0.85 0.45 -0.55 8.37 9.10 1sdoA1 LEU 161 HA -0.29 0.32 1.00 -0.75 4.35 4.63 1sdoA1 LEU 161 HB2 0.12 -0.13 -0.06 -0.04 1.64 1.53 1sdoA1 LEU 161 HB3 0.00 0.07 -0.04 -0.04 1.64 1.63 1sdoA1 LEU 161 HG -0.04 -0.06 -0.61 -0.04 1.64 0.89 1sdoA1 LEU 161 HD13 -0.04 -0.02 -0.20 -0.04 0.93 0.63 1sdoA1 LEU 161 HD23 -0.10 0.04 -0.10 -0.04 0.89 0.69 1sdoA1 PRO 162 HA 0.11 0.21 0.78 -0.51 4.44 5.03 1sdoA1 PRO 162 HB2 0.16 -0.01 0.05 -0.04 2.28 2.45 1sdoA1 PRO 162 HB3 0.40 0.06 0.06 -0.04 2.02 2.49 1sdoA1 PRO 162 HG2 0.17 -0.05 0.22 -0.04 2.03 2.33 1sdoA1 PRO 162 HG3 0.27 0.09 0.10 -0.04 2.03 2.45 1sdoA1 PRO 162 HD2 -0.06 0.13 0.32 -0.04 3.68 4.03 1sdoA1 PRO 162 HD3 -0.34 0.21 0.21 -0.04 3.65 3.68 1sdoA1 MET 163 H 0.06 0.76 0.40 -0.55 8.47 9.14 1sdoA1 MET 163 HA 0.19 -0.08 0.60 -0.75 4.52 4.48 1sdoA1 MET 163 HB2 0.03 0.05 0.07 -0.04 2.15 2.26 1sdoA1 MET 163 HB3 0.05 -0.08 0.14 -0.04 2.03 2.10 1sdoA1 MET 163 HG2 -0.03 0.10 -0.20 -0.04 2.63 2.46 1sdoA1 MET 163 HG3 -0.04 0.09 -0.11 -0.04 2.56 2.46 1sdoA1 MET 163 HE3 0.00 0.02 -0.01 -0.04 2.10 2.07 1sdoA1 LYS 164 H 0.14 0.12 0.20 -0.55 8.42 8.32 1sdoA1 LYS 164 HA -0.12 0.13 0.41 -0.75 4.32 3.99 1sdoA1 LYS 164 HB2 -0.22 -0.07 0.15 -0.04 1.87 1.69 1sdoA1 LYS 164 HB3 -0.07 0.02 0.12 -0.04 1.79 1.82 1sdoA1 LYS 164 HG2 -0.25 0.06 -0.02 -0.04 1.46 1.21 1sdoA1 LYS 164 HG3 -0.19 0.05 -0.14 -0.04 1.46 1.14 1sdoA1 LYS 164 HD2 -0.73 -0.01 0.05 -0.04 1.69 0.95 1sdoA1 LYS 164 HD3 -1.56 -0.04 0.02 -0.04 1.68 0.05 1sdoA1 LYS 164 HE2 -0.22 0.03 -0.02 -0.04 2.99 2.74 1sdoA1 LYS 164 HE3 -0.38 0.03 -0.01 -0.04 2.99 2.58 1sdoA1 GLU 165 H 0.01 0.03 -0.21 -0.55 8.60 7.88 1sdoA1 GLU 165 HA -0.01 0.12 0.29 -0.75 4.29 3.94 1sdoA1 GLU 165 HB2 0.00 0.10 0.07 -0.04 2.09 2.22 1sdoA1 GLU 165 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.98 1sdoA1 GLU 165 HG2 0.00 -0.16 -0.05 -0.04 2.34 2.09 1sdoA1 GLU 165 HG3 -0.01 0.09 -0.29 -0.04 2.34 2.10 1sdoA1 LEU 166 H 0.02 0.23 -0.51 -0.55 8.37 7.57 1sdoA1 LEU 166 HA -0.04 0.21 0.79 -0.75 4.35 4.56 1sdoA1 LEU 166 HB2 -0.07 -0.06 0.14 -0.04 1.64 1.61 1sdoA1 LEU 166 HB3 0.03 0.02 0.20 -0.04 1.64 1.85 1sdoA1 LEU 166 HG 0.01 0.03 -0.35 -0.04 1.64 1.29 1sdoA1 LEU 166 HD13 -0.48 0.00 -0.00 -0.04 0.93 0.41 1sdoA1 LEU 166 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 1sdoA1 SER 167 H 0.06 0.44 0.06 -0.55 8.46 8.47 1sdoA1 SER 167 HA 0.11 0.07 0.33 -0.75 4.49 4.24 1sdoA1 SER 167 HB2 0.15 0.10 -0.04 -0.04 3.95 4.12 1sdoA1 SER 167 HB3 0.17 0.02 -0.04 -0.04 3.93 4.04 1sdoA1 LYS 168 H -0.01 0.50 -0.29 -0.55 8.42 8.07 1sdoA1 LYS 168 HA 0.00 0.05 0.45 -0.75 4.32 4.07 1sdoA1 LYS 168 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.85 1sdoA1 LYS 168 HB3 -0.06 -0.05 0.06 -0.04 1.79 1.70 1sdoA1 LYS 168 HG2 0.00 0.11 -0.15 -0.04 1.46 1.38 1sdoA1 LYS 168 HG3 0.01 0.03 -0.30 -0.04 1.46 1.16 1sdoA1 LYS 168 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.54 1sdoA1 LYS 168 HD3 -0.04 -0.12 -0.13 -0.04 1.68 1.35 1sdoA1 LYS 168 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.84 1sdoA1 LYS 168 HE3 0.00 0.12 0.06 -0.04 2.99 3.13 1sdoA1 GLU 169 H 0.06 0.40 -0.66 -0.55 8.60 7.86 1sdoA1 GLU 169 HA 0.08 0.14 0.76 -0.75 4.29 4.51 1sdoA1 GLU 169 HB2 0.20 0.08 0.16 -0.04 2.09 2.48 1sdoA1 GLU 169 HB3 0.25 -0.00 0.22 -0.04 1.99 2.42 1sdoA1 GLU 169 HG2 0.07 0.09 -0.02 -0.04 2.34 2.44 1sdoA1 GLU 169 HG3 0.14 -0.05 0.06 -0.04 2.34 2.46 1sdoA1 MET 170 H 0.08 0.42 -0.43 -0.55 8.47 8.00 1sdoA1 MET 170 HA 0.09 0.08 0.84 -0.75 4.52 4.78 1sdoA1 MET 170 HB2 0.10 0.12 0.08 -0.04 2.15 2.41 1sdoA1 MET 170 HB3 0.09 -0.10 0.18 -0.04 2.03 2.15 1sdoA1 MET 170 HG2 0.13 0.04 -0.02 -0.04 2.63 2.75 1sdoA1 MET 170 HG3 0.11 0.14 -0.33 -0.04 2.56 2.43 1sdoA1 MET 170 HE3 -0.03 0.02 -0.07 -0.04 2.10 1.98 1sdoA1 SER 171 H 0.06 0.10 0.16 -0.55 8.46 8.24 1sdoA1 SER 171 HA 0.04 0.01 0.40 -0.75 4.49 4.19 1sdoA1 SER 171 HB2 0.04 -0.00 0.16 -0.04 3.95 4.10 1sdoA1 SER 171 HB3 0.06 -0.03 0.11 -0.04 3.93 4.02 1sdoA1 SER 172 H 0.05 0.05 0.20 -0.55 8.46 8.22 1sdoA1 SER 172 HA 0.06 0.11 0.49 -0.75 4.49 4.39 1sdoA1 SER 172 HB2 0.05 -0.03 0.12 -0.04 3.95 4.06 1sdoA1 SER 172 HB3 0.05 -0.03 0.08 -0.04 3.93 3.99 1sdoA1 GLY 173 H 0.10 0.15 0.16 -0.55 8.43 8.30 1sdoA1 GLY 173 HA2 0.17 -0.04 0.33 -0.51 4.01 3.95 1sdoA1 GLY 173 HA3 0.14 0.16 0.73 -0.51 4.01 4.53 1sdoA1 ILE 174 H 0.13 0.30 -0.12 -0.55 8.25 8.01 1sdoA1 ILE 174 HA 0.14 0.23 0.56 -0.75 4.18 4.36 1sdoA1 ILE 174 HB 0.15 0.03 0.07 -0.04 1.89 2.10 1sdoA1 ILE 174 HG12 0.12 -0.04 -0.22 -0.04 1.49 1.31 1sdoA1 ILE 174 HG13 0.11 0.18 -0.18 -0.04 1.21 1.28 1sdoA1 ILE 174 HG23 0.19 0.04 -0.14 -0.04 0.93 0.98 1sdoA1 ILE 174 HD13 0.12 -0.03 0.02 -0.04 0.88 0.95 1sdoA1 SER 175 H 0.14 0.31 0.12 -0.55 8.46 8.48 1sdoA1 SER 175 HA 0.12 0.01 0.43 -0.75 4.49 4.29 1sdoA1 SER 175 HB2 -0.04 -0.04 0.03 -0.04 3.95 3.86 1sdoA1 SER 175 HB3 0.09 -0.03 0.02 -0.04 3.93 3.97 1sdoA1 TYR 176 H -0.43 0.06 0.19 -0.55 8.29 7.56 1sdoA1 TYR 176 HA 0.06 0.46 0.93 -0.75 4.56 5.26 1sdoA1 TYR 176 HB2 0.08 -0.20 -0.04 -0.04 3.06 2.86 1sdoA1 TYR 176 HB3 0.06 0.18 -0.18 -0.04 2.98 3.01 1sdoA1 TYR 176 HD2 0.05 0.02 -0.01 -0.04 7.15 7.17 1sdoA1 TYR 176 HE2 0.00 0.07 -0.01 -0.04 6.85 6.87 1sdoA1 TYR 177 H 0.29 0.70 0.16 -0.55 8.29 8.88 1sdoA1 TYR 177 HA -0.02 0.09 0.26 -0.75 4.56 4.14 1sdoA1 TYR 177 HB2 0.04 0.13 -0.10 -0.04 3.06 3.09 1sdoA1 TYR 177 HB3 0.08 -0.16 0.11 -0.04 2.98 2.98 1sdoA1 TYR 177 HD2 0.03 0.02 -0.30 -0.04 7.15 6.86 1sdoA1 TYR 177 HE2 0.04 0.07 -0.30 -0.04 6.85 6.62 1sdoA1 GLU 178 H 0.38 0.04 -0.05 -0.55 8.60 8.42 1sdoA1 GLU 178 HA 0.03 0.11 0.38 -0.75 4.29 4.05 1sdoA1 GLU 178 HB2 0.43 -0.04 0.08 -0.04 2.09 2.52 1sdoA1 GLU 178 HB3 0.17 0.11 0.02 -0.04 1.99 2.24 1sdoA1 GLU 178 HG2 0.17 0.11 0.04 -0.04 2.34 2.63 1sdoA1 GLU 178 HG3 0.32 0.03 0.04 -0.04 2.34 2.68 1sdoA1 GLY 179 H -0.60 0.08 -0.25 -0.55 8.43 7.12 1sdoA1 GLY 179 HA2 -0.23 0.11 0.46 -0.51 4.01 3.85 1sdoA1 GLY 179 HA3 -0.71 0.03 0.31 -0.51 4.01 3.14 1sdoA1 GLU 180 H -0.29 0.48 -0.07 -0.55 8.60 8.18 1sdoA1 GLU 180 HA -0.10 0.08 0.50 -0.75 4.29 4.01 1sdoA1 GLU 180 HB2 -0.18 0.06 -0.01 -0.04 2.09 1.92 1sdoA1 GLU 180 HB3 -0.11 0.00 -0.05 -0.04 1.99 1.79 1sdoA1 GLU 180 HG2 -0.15 0.09 -0.07 -0.04 2.34 2.17 1sdoA1 GLU 180 HG3 -0.06 -0.01 -0.13 -0.04 2.34 2.10 1sdoA1 LEU 181 H -0.35 0.61 -0.08 -0.55 8.37 8.01 1sdoA1 LEU 181 HA -0.33 0.04 0.42 -0.75 4.35 3.72 1sdoA1 LEU 181 HB2 -0.81 -0.02 0.04 -0.04 1.64 0.81 1sdoA1 LEU 181 HB3 -0.32 0.08 0.10 -0.04 1.64 1.45 1sdoA1 LEU 181 HG -0.35 0.01 -0.20 -0.04 1.64 1.07 1sdoA1 LEU 181 HD13 -0.83 -0.01 0.00 -0.04 0.93 0.05 1sdoA1 LEU 181 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 1sdoA1 TYR 182 H -0.02 0.38 -0.30 -0.55 8.29 7.79 1sdoA1 TYR 182 HA -0.12 0.02 0.41 -0.75 4.56 4.12 1sdoA1 TYR 182 HB2 -0.09 0.13 0.19 -0.04 3.06 3.24 1sdoA1 TYR 182 HB3 -0.10 0.13 0.11 -0.04 2.98 3.09 1sdoA1 TYR 182 HD2 -0.05 0.01 -0.08 -0.04 7.15 6.98 1sdoA1 TYR 182 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.77 1sdoA1 ASN 183 H 0.02 0.37 -0.17 -0.55 8.53 8.21 1sdoA1 ASN 183 HA 0.04 0.03 0.35 -0.75 4.76 4.43 1sdoA1 ASN 183 HB2 0.01 0.06 0.14 -0.04 2.88 3.05 1sdoA1 ASN 183 HB3 0.07 -0.02 0.01 -0.04 2.79 2.81 1sdoA1 ASN 183 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.88 1sdoA1 ASN 183 HD22 0.00 -0.08 -0.02 -0.04 7.74 7.60 1sdoA1 VAL 184 H -0.08 0.29 -0.45 -0.55 8.24 7.45 1sdoA1 VAL 184 HA 0.06 0.12 0.57 -0.75 4.13 4.14 1sdoA1 VAL 184 HB -0.17 0.02 0.18 -0.04 2.12 2.12 1sdoA1 VAL 184 HG13 -0.18 0.03 -0.09 -0.04 0.97 0.68 1sdoA1 VAL 184 HG23 -0.17 0.01 -0.01 -0.04 0.95 0.74 1sdoA1 ILE 185 H -0.17 0.54 0.09 -0.55 8.25 8.17 1sdoA1 ILE 185 HA -0.04 0.07 0.43 -0.75 4.18 3.88 1sdoA1 ILE 185 HB -0.24 0.05 0.13 -0.04 1.89 1.79 1sdoA1 ILE 185 HG12 -0.08 -0.03 0.03 -0.04 1.49 1.37 1sdoA1 ILE 185 HG13 -0.32 0.05 0.08 -0.04 1.21 0.98 1sdoA1 ILE 185 HG23 -0.13 -0.02 -0.07 -0.04 0.93 0.68 1sdoA1 ILE 185 HD13 -0.33 -0.03 -0.01 -0.04 0.88 0.47 1sdoA1 ARG 186 H -0.18 0.54 -0.29 -0.55 8.46 7.98 1sdoA1 ARG 186 HA -0.18 -0.02 0.36 -0.75 4.34 3.74 1sdoA1 ARG 186 HB2 -0.30 -0.05 0.05 -0.04 1.90 1.56 1sdoA1 ARG 186 HB3 -0.08 0.10 0.01 -0.04 1.80 1.79 1sdoA1 ARG 186 HG2 -0.04 0.03 -0.16 -0.04 1.67 1.45 1sdoA1 ARG 186 HG3 -0.07 -0.03 0.08 -0.04 1.67 1.61 1sdoA1 ARG 186 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.14 1sdoA1 ARG 186 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1sdoA1 GLN 187 H -0.02 0.39 -0.57 -0.55 8.47 7.73 1sdoA1 GLN 187 HA -0.02 -0.03 0.42 -0.75 4.36 3.98 1sdoA1 GLN 187 HB2 0.08 0.27 0.08 -0.04 2.15 2.54 1sdoA1 GLN 187 HB3 0.07 -0.14 0.01 -0.04 2.02 1.92 1sdoA1 GLN 187 HG2 0.12 0.21 0.19 -0.04 2.40 2.88 1sdoA1 GLN 187 HG3 0.35 -0.07 -0.03 -0.04 2.39 2.60 1sdoA1 GLN 187 HE21 -0.24 -0.12 -0.02 -0.04 6.97 6.54 1sdoA1 GLN 187 HE22 -0.00 0.26 0.05 -0.04 7.69 7.96 1sdoA1 GLY 188 H -0.01 0.36 -0.31 -0.55 8.43 7.92 1sdoA1 GLY 188 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.74 1sdoA1 GLY 188 HA3 0.00 0.17 0.80 -0.51 4.01 4.48 1sdoA1 ARG 189 H 0.01 0.07 0.11 -0.55 8.46 8.09 1sdoA1 ARG 189 HA 0.03 -0.02 0.40 -0.75 4.34 4.00 1sdoA1 ARG 189 HB2 0.00 -0.02 0.16 -0.04 1.90 2.00 1sdoA1 ARG 189 HB3 -0.00 0.05 0.03 -0.04 1.80 1.84 1sdoA1 ARG 189 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 1sdoA1 ARG 189 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 1sdoA1 ARG 189 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 1sdoA1 ARG 189 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1sdoA1 GLY 190 H 0.02 0.02 0.15 -0.55 8.43 8.08 1sdoA1 GLY 190 HA2 -0.12 -0.05 0.26 -0.51 4.01 3.59 1sdoA1 GLY 190 HA3 -0.03 0.02 0.29 -0.51 4.01 3.78 1sdoA1 VAL 191 H 0.22 0.23 -0.15 -0.55 8.24 8.00 1sdoA1 VAL 191 HA 0.12 0.02 0.68 -0.75 4.13 4.19 1sdoA1 VAL 191 HB 0.12 0.07 -0.13 -0.04 2.12 2.15 1sdoA1 VAL 191 HG13 0.25 -0.03 -0.15 -0.04 0.97 1.01 1sdoA1 VAL 191 HG23 0.06 0.04 -0.32 -0.04 0.95 0.69 1sdoA1 PRO 192 HA 0.09 0.07 0.33 -0.51 4.44 4.42 1sdoA1 PRO 192 HB2 -0.12 -0.07 0.02 -0.04 2.28 2.08 1sdoA1 PRO 192 HB3 -0.20 0.03 0.04 -0.04 2.02 1.84 1sdoA1 PRO 192 HG2 -0.26 0.12 -0.09 -0.04 2.03 1.76 1sdoA1 PRO 192 HG3 -0.53 0.05 -0.09 -0.04 2.03 1.42 1sdoA1 PRO 192 HD2 -0.58 0.07 0.25 -0.04 3.68 3.38 1sdoA1 PRO 192 HD3 -0.82 0.04 0.13 -0.04 3.65 2.96 1sdoA1 ALA 193 H 0.02 0.10 0.11 -0.55 8.40 8.08 1sdoA1 ALA 193 HA -0.01 0.21 0.40 -0.75 4.34 4.18 1sdoA1 ALA 193 HB3 0.05 -0.00 0.09 -0.04 1.41 1.51 1sdoA1 VAL 194 H -0.19 -0.06 -0.45 -0.55 8.24 7.00 1sdoA1 VAL 194 HA -1.12 0.21 0.56 -0.75 4.13 3.03 1sdoA1 VAL 194 HB -0.48 -0.03 -0.12 -0.04 2.12 1.45 1sdoA1 VAL 194 HG13 -0.18 -0.06 -0.18 -0.04 0.97 0.51 1sdoA1 VAL 194 HG23 -0.38 0.07 -0.27 -0.04 0.95 0.32 1sdoA1 PRO 195 HA -0.14 0.09 0.47 -0.51 4.44 4.35 1sdoA1 PRO 195 HB2 -0.22 -0.03 0.17 -0.04 2.28 2.16 1sdoA1 PRO 195 HB3 -0.17 0.03 0.10 -0.04 2.02 1.93 1sdoA1 PRO 195 HG2 -0.22 0.06 0.17 -0.04 2.03 1.99 1sdoA1 PRO 195 HG3 -0.19 0.04 0.13 -0.04 2.03 1.96 1sdoA1 PRO 195 HD2 -0.44 0.23 0.25 -0.04 3.68 3.68 1sdoA1 PRO 195 HD3 -0.53 0.24 0.32 -0.04 3.65 3.63 1sdoA1 LEU 196 H -0.02 0.34 0.36 -0.55 8.37 8.51 1sdoA1 LEU 196 HA -0.17 0.34 1.02 -0.75 4.35 4.77 1sdoA1 LEU 196 HB2 -0.09 -0.10 -0.03 -0.04 1.64 1.38 1sdoA1 LEU 196 HB3 -0.17 -0.06 -0.06 -0.04 1.64 1.31 1sdoA1 LEU 196 HG -0.16 0.37 -0.52 -0.04 1.64 1.29 1sdoA1 LEU 196 HD13 -0.36 -0.03 -0.12 -0.04 0.93 0.38 1sdoA1 LEU 196 HD23 -0.43 -0.02 -0.14 -0.04 0.89 0.26 1sdoA1 VAL 197 H -0.12 0.57 0.35 -0.55 8.24 8.49 1sdoA1 VAL 197 HA -0.10 0.17 1.04 -0.75 4.13 4.48 1sdoA1 VAL 197 HB -0.07 -0.00 0.13 -0.04 2.12 2.14 1sdoA1 VAL 197 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.58 1sdoA1 VAL 197 HG23 -0.19 -0.01 -0.26 -0.04 0.95 0.44 1sdoA1 LEU 198 H 0.08 0.62 0.33 -0.55 8.37 8.86 1sdoA1 LEU 198 HA 0.06 0.20 0.97 -0.75 4.35 4.82 1sdoA1 LEU 198 HB2 0.25 -0.10 0.15 -0.04 1.64 1.89 1sdoA1 LEU 198 HB3 0.07 0.00 0.01 -0.04 1.64 1.68 1sdoA1 LEU 198 HG 0.13 0.02 -0.08 -0.04 1.64 1.66 1sdoA1 LEU 198 HD13 -0.10 0.00 -0.08 -0.04 0.93 0.71 1sdoA1 LEU 198 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.65 1sdoA1 ILE 199 H 0.11 0.77 0.39 -0.55 8.25 8.98 1sdoA1 ILE 199 HA 0.12 0.26 1.17 -0.75 4.18 4.98 1sdoA1 ILE 199 HB 0.06 -0.04 0.14 -0.04 1.89 2.00 1sdoA1 ILE 199 HG12 0.20 0.02 -0.21 -0.04 1.49 1.46 1sdoA1 ILE 199 HG13 0.10 -0.04 -0.44 -0.04 1.21 0.79 1sdoA1 ILE 199 HG23 0.09 0.02 -0.11 -0.04 0.93 0.89 1sdoA1 ILE 199 HD13 0.27 0.01 -0.14 -0.04 0.88 0.97 1sdoA1 GLY 200 H -0.25 0.65 0.32 -0.55 8.43 8.61 1sdoA1 GLY 200 HA2 0.04 0.35 0.95 -0.51 4.01 4.84 1sdoA1 GLY 200 HA3 -0.48 -0.15 0.36 -0.51 4.01 3.23 1sdoA1 ILE 201 H 0.02 0.64 0.49 -0.55 8.25 8.86 1sdoA1 ILE 201 HA -0.01 0.23 1.28 -0.75 4.18 4.93 1sdoA1 ILE 201 HB 0.08 0.16 0.08 -0.04 1.89 2.17 1sdoA1 ILE 201 HG12 0.06 0.07 -0.14 -0.04 1.49 1.44 1sdoA1 ILE 201 HG13 0.14 -0.08 -0.31 -0.04 1.21 0.93 1sdoA1 ILE 201 HG23 0.06 0.00 -0.27 -0.04 0.93 0.68 1sdoA1 ILE 201 HD13 0.31 0.02 -0.19 -0.04 0.88 0.98 1sdoA1 ALA 202 H 0.01 0.69 0.38 -0.55 8.40 8.94 1sdoA1 ALA 202 HA -0.03 0.09 0.68 -0.75 4.34 4.33 1sdoA1 ALA 202 HB3 -0.02 -0.00 -0.05 -0.04 1.41 1.29 1sdoA1 PRO 203 HA -0.06 0.13 0.27 -0.51 4.44 4.28 1sdoA1 PRO 203 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 1sdoA1 PRO 203 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 1sdoA1 PRO 203 HG2 -0.28 0.12 0.04 -0.04 2.03 1.87 1sdoA1 PRO 203 HG3 -0.58 0.04 0.00 -0.04 2.03 1.46 1sdoA1 PRO 203 HD2 -0.08 0.12 0.10 -0.04 3.68 3.78 1sdoA1 PRO 203 HD3 -0.16 0.05 0.16 -0.04 3.65 3.65