============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 3 0.900 165.150 109.653 154.582 -99.200 -91.000 HIS 4 0.900 165.710 103.729 154.783 -99.200 -91.000 HIS 5 0.900 156.606 105.181 151.482 -99.200 -91.000 HIS 6 0.900 162.094 104.434 145.970 -99.200 -91.000 HIS 7 0.900 158.288 104.498 142.907 -99.200 -91.000 HIS 8 0.900 153.251 100.960 147.487 -99.200 -91.000 PHE 12 1.000 158.148 91.360 138.575 -99.200 -91.000 HIS 13 0.900 153.503 83.438 137.106 -99.200 -91.000 HIS 30 0.900 164.073 106.380 134.404 -99.200 -91.000 HIS 35 0.900 159.700 110.015 145.613 -99.200 -91.000 PHE 81 1.000 137.904 89.768 130.563 -99.200 -91.000 TYR 103 0.840 153.059 124.307 131.314 -99.200 -91.000 TYR 110 0.840 143.234 110.709 136.339 -99.200 -91.000 PHE 129 1.000 146.011 82.099 127.468 -99.200 -91.000 TYR 147 0.840 147.848 53.788 128.618 -99.200 -91.000 TYR 163 0.840 151.158 50.473 128.770 -99.200 -91.000 HIS 187 0.900 162.209 82.012 141.593 -99.200 -91.000 HIS 190 0.900 160.645 77.328 141.452 -99.200 -91.000 PHE 215 1.000 153.708 39.713 132.691 -99.200 -91.000 PHE 235 1.000 161.626 48.762 142.818 -99.200 -91.000 TRP 256 1.040 146.569 75.947 145.008 -99.200 -91.000 TRP6 256 1.020 146.069 73.849 144.066 -99.200 -91.000 TRP 261 1.040 140.136 76.389 145.200 -99.200 -91.000 TRP6 261 1.020 138.282 77.190 143.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hsqA1 MET -7 HA 0.01 -0.05 0.18 -0.75 4.52 3.90 2hsqA1 MET -7 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 2hsqA1 MET -7 HB3 0.03 -0.00 0.02 -0.04 2.03 2.04 2hsqA1 MET -7 HG2 0.01 0.00 0.01 -0.04 2.63 2.61 2hsqA1 MET -7 HG3 0.01 -0.00 0.03 -0.04 2.56 2.55 2hsqA1 MET -7 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2hsqA1 GLU -6 H -0.01 0.14 0.09 -0.55 8.60 8.28 2hsqA1 GLU -6 HA -0.14 0.16 0.92 -0.75 4.29 4.48 2hsqA1 GLU -6 HB2 0.02 -0.02 -0.00 -0.04 2.09 2.05 2hsqA1 GLU -6 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 2hsqA1 GLU -6 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 2hsqA1 GLU -6 HG3 -0.00 0.05 -0.03 -0.04 2.34 2.31 2hsqA1 HIS -5 H -0.60 0.25 0.16 -0.55 8.41 7.67 2hsqA1 HIS -5 HA -0.13 0.16 0.92 -0.75 4.63 4.83 2hsqA1 HIS -5 HB2 -0.12 -0.00 -0.01 -0.04 3.26 3.09 2hsqA1 HIS -5 HB3 -0.11 0.02 -0.22 -0.04 3.20 2.84 2hsqA1 HIS -5 HD2 -0.09 0.03 -0.10 -0.04 6.97 6.77 2hsqA1 HIS -5 HE1 -0.09 -0.00 0.02 -0.04 7.75 7.64 2hsqA1 HIS -4 H 0.07 0.27 0.11 -0.55 8.41 8.31 2hsqA1 HIS -4 HA 0.07 0.10 0.62 -0.75 4.63 4.67 2hsqA1 HIS -4 HB2 0.03 -0.03 0.01 -0.04 3.26 3.23 2hsqA1 HIS -4 HB3 0.04 0.00 0.00 -0.04 3.20 3.20 2hsqA1 HIS -4 HD2 -0.03 -0.04 -0.25 -0.04 6.97 6.61 2hsqA1 HIS -4 HE1 -0.08 -0.04 0.04 -0.04 7.75 7.63 2hsqA1 HIS -3 H 0.05 0.30 0.18 -0.55 8.41 8.39 2hsqA1 HIS -3 HA 0.03 0.07 0.52 -0.75 4.63 4.49 2hsqA1 HIS -3 HB2 -0.02 -0.02 -0.41 -0.04 3.26 2.77 2hsqA1 HIS -3 HB3 -0.10 0.01 -0.09 -0.04 3.20 2.98 2hsqA1 HIS -3 HD2 0.02 0.06 0.17 -0.04 6.97 7.18 2hsqA1 HIS -3 HE1 0.11 -0.03 0.01 -0.04 7.75 7.80 2hsqA1 HIS -2 H -0.46 0.28 0.19 -0.55 8.41 7.88 2hsqA1 HIS -2 HA -0.13 0.12 0.48 -0.75 4.63 4.34 2hsqA1 HIS -2 HB2 -0.16 -0.06 -0.16 -0.04 3.26 2.84 2hsqA1 HIS -2 HB3 -0.37 -0.05 0.19 -0.04 3.20 2.92 2hsqA1 HIS -2 HD2 -0.06 -0.09 -0.06 -0.04 6.97 6.72 2hsqA1 HIS -2 HE1 0.02 0.03 0.09 -0.04 7.75 7.84 2hsqA1 HIS -1 H -0.67 0.10 0.13 -0.55 8.41 7.43 2hsqA1 HIS -1 HA -0.03 0.14 0.65 -0.75 4.63 4.64 2hsqA1 HIS -1 HB2 -0.02 0.05 0.02 -0.04 3.26 3.27 2hsqA1 HIS -1 HB3 -0.05 0.03 0.12 -0.04 3.20 3.26 2hsqA1 HIS -1 HD2 0.02 -0.03 0.02 -0.04 6.97 6.94 2hsqA1 HIS -1 HE1 0.45 0.12 -0.09 -0.04 7.75 8.19 2hsqA1 HIS 0 H -0.23 0.27 0.20 -0.55 8.41 8.11 2hsqA1 HIS 0 HA 0.00 0.11 0.49 -0.75 4.63 4.49 2hsqA1 HIS 0 HB2 -0.01 -0.11 0.12 -0.04 3.26 3.23 2hsqA1 HIS 0 HB3 -0.01 0.11 0.05 -0.04 3.20 3.30 2hsqA1 HIS 0 HD2 0.01 -0.01 -0.09 -0.04 6.97 6.83 2hsqA1 HIS 0 HE1 0.02 0.03 0.01 -0.04 7.75 7.77 2hsqA1 MET 1 H 0.10 0.10 0.12 -0.55 8.47 8.25 2hsqA1 MET 1 HA 0.00 -0.00 0.36 -0.75 4.52 4.13 2hsqA1 MET 1 HB2 0.05 -0.06 -0.14 -0.04 2.15 1.96 2hsqA1 MET 1 HB3 -0.04 0.23 0.32 -0.04 2.03 2.50 2hsqA1 MET 1 HG2 -0.02 0.03 0.14 -0.04 2.63 2.74 2hsqA1 MET 1 HG3 -0.02 -0.03 0.02 -0.04 2.56 2.49 2hsqA1 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2hsqA1 PRO 2 HA -0.14 0.07 0.60 -0.51 4.44 4.45 2hsqA1 PRO 2 HB2 -0.22 0.02 -0.00 -0.04 2.28 2.04 2hsqA1 PRO 2 HB3 -0.09 0.13 -0.06 -0.04 2.02 1.96 2hsqA1 PRO 2 HG2 -0.15 0.01 0.03 -0.04 2.03 1.88 2hsqA1 PRO 2 HG3 -0.04 0.07 -0.24 -0.04 2.03 1.78 2hsqA1 PRO 2 HD2 -0.03 0.01 -0.10 -0.04 3.68 3.52 2hsqA1 PRO 2 HD3 -0.03 0.44 -1.39 -0.04 3.65 2.63 2hsqA1 VAL 3 H -0.19 0.10 0.10 -0.55 8.24 7.69 2hsqA1 VAL 3 HA -0.49 0.22 0.81 -0.75 4.13 3.92 2hsqA1 VAL 3 HB -0.09 0.02 0.10 -0.04 2.12 2.11 2hsqA1 VAL 3 HG13 -0.10 0.01 -0.02 -0.04 0.97 0.82 2hsqA1 VAL 3 HG23 -0.09 -0.01 -0.17 -0.04 0.95 0.65 2hsqA1 PHE 4 H 0.15 0.24 0.12 -0.55 8.34 8.30 2hsqA1 PHE 4 HA 0.04 -0.04 0.39 -0.75 4.62 4.26 2hsqA1 PHE 4 HB2 0.07 -0.02 -0.08 -0.04 3.15 3.08 2hsqA1 PHE 4 HB3 0.04 0.15 0.12 -0.04 3.06 3.33 2hsqA1 PHE 4 HD2 0.04 -0.02 0.04 -0.04 7.28 7.29 2hsqA1 PHE 4 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.33 2hsqA1 PHE 4 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 2hsqA1 HIS 5 H 0.39 -0.03 0.15 -0.55 8.41 8.38 2hsqA1 HIS 5 HA 0.13 0.23 0.85 -0.75 4.63 5.08 2hsqA1 HIS 5 HB2 0.09 0.02 0.08 -0.04 3.26 3.42 2hsqA1 HIS 5 HB3 0.11 0.01 -0.16 -0.04 3.20 3.12 2hsqA1 HIS 5 HD2 0.04 0.09 -0.02 -0.04 6.97 7.03 2hsqA1 HIS 5 HE1 0.04 -0.01 0.06 -0.04 7.75 7.80 2hsqA1 THR 6 H 0.41 -0.05 0.17 -0.55 8.28 8.26 2hsqA1 THR 6 HA -0.10 0.30 0.67 -0.75 4.39 4.51 2hsqA1 THR 6 HB -0.14 0.12 0.08 -0.04 4.32 4.34 2hsqA1 THR 6 HG23 0.21 -0.02 0.09 -0.04 1.22 1.46 2hsqA1 ARG 7 H -0.01 0.73 0.36 -0.55 8.46 8.98 2hsqA1 ARG 7 HA -0.01 0.05 0.39 -0.75 4.34 4.02 2hsqA1 ARG 7 HB2 -0.00 0.23 0.34 -0.04 1.90 2.43 2hsqA1 ARG 7 HB3 -0.00 -0.08 0.01 -0.04 1.80 1.69 2hsqA1 ARG 7 HG2 -0.02 -0.14 0.06 -0.04 1.67 1.53 2hsqA1 ARG 7 HG3 -0.02 0.01 0.00 -0.04 1.67 1.63 2hsqA1 ARG 7 HD2 -0.01 0.70 0.23 -0.04 3.22 4.10 2hsqA1 ARG 7 HD3 -0.01 -0.17 0.05 -0.04 3.22 3.06 2hsqA1 THR 8 H 0.02 0.09 -0.07 -0.55 8.28 7.77 2hsqA1 THR 8 HA 0.01 0.15 0.44 -0.75 4.39 4.24 2hsqA1 THR 8 HB 0.03 -0.07 0.07 -0.04 4.32 4.31 2hsqA1 THR 8 HG23 0.02 0.02 -0.22 -0.04 1.22 1.01 2hsqA1 ILE 9 H 0.06 0.03 -0.19 -0.55 8.25 7.60 2hsqA1 ILE 9 HA 0.06 0.08 0.25 -0.75 4.18 3.82 2hsqA1 ILE 9 HB 0.13 -0.05 0.08 -0.04 1.89 2.01 2hsqA1 ILE 9 HG12 0.08 0.05 -0.02 -0.04 1.49 1.56 2hsqA1 ILE 9 HG13 0.10 -0.04 -0.00 -0.04 1.21 1.22 2hsqA1 ILE 9 HG23 0.11 0.02 -0.10 -0.04 0.93 0.92 2hsqA1 ILE 9 HD13 0.14 0.03 -0.16 -0.04 0.88 0.85 2hsqA1 GLU 10 H 0.06 0.41 -0.51 -0.55 8.60 8.01 2hsqA1 GLU 10 HA 0.11 0.00 0.46 -0.75 4.29 4.12 2hsqA1 GLU 10 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 2hsqA1 GLU 10 HB3 -0.02 0.17 0.10 -0.04 1.99 2.21 2hsqA1 GLU 10 HG2 -0.02 -0.13 -0.03 -0.04 2.34 2.12 2hsqA1 GLU 10 HG3 -0.22 0.00 -0.04 -0.04 2.34 2.04 2hsqA1 SER 11 H 0.02 0.51 -0.05 -0.55 8.46 8.39 2hsqA1 SER 11 HA 0.01 -0.02 0.44 -0.75 4.49 4.17 2hsqA1 SER 11 HB2 0.00 -0.06 0.19 -0.04 3.95 4.04 2hsqA1 SER 11 HB3 -0.00 0.08 0.19 -0.04 3.93 4.16 2hsqA1 ILE 12 H 0.04 0.20 -0.95 -0.55 8.25 6.98 2hsqA1 ILE 12 HA 0.01 0.10 0.71 -0.75 4.18 4.25 2hsqA1 ILE 12 HB 0.03 0.15 -0.01 -0.04 1.89 2.02 2hsqA1 ILE 12 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.36 2hsqA1 ILE 12 HG13 0.02 0.12 -0.93 -0.04 1.21 0.38 2hsqA1 ILE 12 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 2hsqA1 ILE 12 HD13 0.02 -0.09 -0.35 -0.04 0.88 0.42 2hsqA1 LEU 13 H 0.06 0.29 0.30 -0.55 8.37 8.48 2hsqA1 LEU 13 HA 0.03 0.14 0.90 -0.75 4.35 4.66 2hsqA1 LEU 13 HB2 0.09 0.03 0.01 -0.04 1.64 1.73 2hsqA1 LEU 13 HB3 0.04 -0.03 0.10 -0.04 1.64 1.71 2hsqA1 LEU 13 HG 0.06 0.42 0.13 -0.04 1.64 2.21 2hsqA1 LEU 13 HD13 0.04 0.00 -0.03 -0.04 0.93 0.91 2hsqA1 LEU 13 HD23 0.02 -0.03 -0.36 -0.04 0.89 0.49 2hsqA1 GLU 14 H 0.06 0.60 0.34 -0.55 8.60 9.06 2hsqA1 GLU 14 HA 0.13 0.04 0.42 -0.75 4.29 4.11 2hsqA1 GLU 14 HB2 0.04 0.26 0.12 -0.04 2.09 2.47 2hsqA1 GLU 14 HB3 0.03 -0.01 0.07 -0.04 1.99 2.03 2hsqA1 GLU 14 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 2hsqA1 GLU 14 HG3 0.03 -0.04 -0.09 -0.04 2.34 2.20 2hsqA1 PRO 15 HA 0.02 0.07 0.37 -0.51 4.44 4.38 2hsqA1 PRO 15 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 2hsqA1 PRO 15 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 2hsqA1 PRO 15 HG2 0.01 0.14 -0.09 -0.04 2.03 2.05 2hsqA1 PRO 15 HG3 0.01 0.06 -0.02 -0.04 2.03 2.04 2hsqA1 PRO 15 HD2 0.03 0.07 -0.47 -0.04 3.68 3.27 2hsqA1 PRO 15 HD3 0.02 0.14 0.05 -0.04 3.65 3.82 2hsqA1 VAL 16 H 0.02 0.23 -0.15 -0.55 8.24 7.79 2hsqA1 VAL 16 HA 0.01 -0.00 0.31 -0.75 4.13 3.68 2hsqA1 VAL 16 HB 0.01 0.07 -0.04 -0.04 2.12 2.12 2hsqA1 VAL 16 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.97 2hsqA1 VAL 16 HG23 0.01 -0.00 0.07 -0.04 0.95 0.99 2hsqA1 ALA 17 H 0.04 0.21 -1.11 -0.55 8.40 7.00 2hsqA1 ALA 17 HA 0.03 0.03 0.58 -0.75 4.34 4.23 2hsqA1 ALA 17 HB3 0.09 0.09 0.13 -0.04 1.41 1.68 2hsqA1 GLN 18 H 0.06 0.63 0.25 -0.55 8.47 8.86 2hsqA1 GLN 18 HA 0.09 0.01 0.47 -0.75 4.36 4.17 2hsqA1 GLN 18 HB2 0.06 0.03 0.13 -0.04 2.15 2.33 2hsqA1 GLN 18 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 2hsqA1 GLN 18 HG2 0.11 -0.03 -0.05 -0.04 2.40 2.39 2hsqA1 GLN 18 HG3 0.09 -0.01 0.05 -0.04 2.39 2.48 2hsqA1 GLN 18 HE21 0.06 -0.00 -0.02 -0.04 6.97 6.96 2hsqA1 GLN 18 HE22 0.13 -0.00 -0.02 -0.04 7.69 7.76 2hsqA1 GLN 19 H 0.03 0.64 -0.16 -0.55 8.47 8.43 2hsqA1 GLN 19 HA 0.01 0.03 0.35 -0.75 4.36 4.00 2hsqA1 GLN 19 HB2 0.00 0.10 -0.02 -0.04 2.15 2.19 2hsqA1 GLN 19 HB3 0.00 0.06 -0.07 -0.04 2.02 1.97 2hsqA1 GLN 19 HG2 -0.02 0.01 -0.03 -0.04 2.40 2.32 2hsqA1 GLN 19 HG3 -0.04 -0.02 -0.02 -0.04 2.39 2.28 2hsqA1 GLN 19 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.86 2hsqA1 GLN 19 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.60 2hsqA1 ILE 20 H 0.03 0.39 -0.34 -0.55 8.25 7.77 2hsqA1 ILE 20 HA -0.00 0.04 0.45 -0.75 4.18 3.91 2hsqA1 ILE 20 HB 0.01 0.14 0.19 -0.04 1.89 2.18 2hsqA1 ILE 20 HG12 -0.01 -0.15 0.05 -0.04 1.49 1.34 2hsqA1 ILE 20 HG13 -0.00 0.38 0.21 -0.04 1.21 1.75 2hsqA1 ILE 20 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.76 2hsqA1 ILE 20 HD13 -0.03 -0.04 -0.01 -0.04 0.88 0.76 2hsqA1 SER 21 H 0.06 0.54 -0.02 -0.55 8.46 8.50 2hsqA1 SER 21 HA -0.00 0.04 0.45 -0.75 4.49 4.23 2hsqA1 SER 21 HB2 0.27 -0.05 0.07 -0.04 3.95 4.20 2hsqA1 SER 21 HB3 0.14 0.06 0.09 -0.04 3.93 4.18 2hsqA1 HIS 22 H 0.15 0.58 -0.34 -0.55 8.41 8.26 2hsqA1 HIS 22 HA 0.06 0.02 0.57 -0.75 4.63 4.53 2hsqA1 HIS 22 HB2 0.03 0.12 0.13 -0.04 3.26 3.50 2hsqA1 HIS 22 HB3 0.02 0.06 0.09 -0.04 3.20 3.33 2hsqA1 HIS 22 HD2 0.03 -0.02 -0.00 -0.04 6.97 6.93 2hsqA1 HIS 22 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2hsqA1 LEU 23 H 0.08 0.38 -0.29 -0.55 8.37 8.00 2hsqA1 LEU 23 HA 0.08 0.06 0.58 -0.75 4.35 4.32 2hsqA1 LEU 23 HB2 0.02 0.23 0.25 -0.04 1.64 2.10 2hsqA1 LEU 23 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2hsqA1 LEU 23 HG 0.03 -0.02 0.03 -0.04 1.64 1.65 2hsqA1 LEU 23 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2hsqA1 LEU 23 HD23 0.03 -0.00 0.09 -0.04 0.89 0.96 2hsqA1 VAL 24 H -0.04 0.18 -0.41 -0.55 8.24 7.43 2hsqA1 VAL 24 HA -0.10 0.16 0.74 -0.75 4.13 4.18 2hsqA1 VAL 24 HB -0.38 -0.06 0.04 -0.04 2.12 1.68 2hsqA1 VAL 24 HG13 -0.15 -0.01 -0.06 -0.04 0.97 0.71 2hsqA1 VAL 24 HG23 -0.40 0.20 0.11 -0.04 0.95 0.82 2hsqA1 ILE 25 H 0.01 0.05 -0.37 -0.55 8.25 7.40 2hsqA1 ILE 25 HA 0.27 0.00 0.42 -0.75 4.18 4.12 2hsqA1 ILE 25 HB -0.09 -0.03 0.40 -0.04 1.89 2.14 2hsqA1 ILE 25 HG12 0.00 -0.07 0.08 -0.04 1.49 1.46 2hsqA1 ILE 25 HG13 0.17 -0.02 0.10 -0.04 1.21 1.43 2hsqA1 ILE 25 HG23 -0.24 -0.02 -0.10 -0.04 0.93 0.53 2hsqA1 ILE 25 HD13 -0.00 -0.03 -0.19 -0.04 0.88 0.61 2hsqA1 MET 26 H -0.01 0.16 -0.71 -0.55 8.47 7.36 2hsqA1 MET 26 HA 0.02 0.03 0.38 -0.75 4.52 4.19 2hsqA1 MET 26 HB2 -0.01 -0.05 0.22 -0.04 2.15 2.27 2hsqA1 MET 26 HB3 0.01 -0.02 0.10 -0.04 2.03 2.07 2hsqA1 MET 26 HG2 -0.01 -0.07 -0.36 -0.04 2.63 2.15 2hsqA1 MET 26 HG3 -0.00 0.06 0.03 -0.04 2.56 2.61 2hsqA1 MET 26 HE3 -0.08 -0.06 -0.06 -0.04 2.10 1.86 2hsqA1 HIS 27 H 0.16 0.91 0.16 -0.55 8.41 9.09 2hsqA1 HIS 27 HA 0.03 0.12 0.58 -0.75 4.63 4.61 2hsqA1 HIS 27 HB2 0.12 0.12 0.12 -0.04 3.26 3.59 2hsqA1 HIS 27 HB3 0.03 -0.05 0.23 -0.04 3.20 3.37 2hsqA1 HIS 27 HD2 0.32 0.01 -0.02 -0.04 6.97 7.23 2hsqA1 HIS 27 HE1 0.04 -0.04 -0.06 -0.04 7.75 7.63 2hsqA1 GLU 28 H 0.04 0.24 -0.46 -0.55 8.60 7.88 2hsqA1 GLU 28 HA 0.06 0.15 0.69 -0.75 4.29 4.44 2hsqA1 GLU 28 HB2 0.02 -0.00 -0.04 -0.04 2.09 2.03 2hsqA1 GLU 28 HB3 0.03 0.00 0.04 -0.04 1.99 2.02 2hsqA1 GLU 28 HG2 0.03 -0.00 -0.03 -0.04 2.34 2.30 2hsqA1 GLU 28 HG3 0.03 -0.06 -0.13 -0.04 2.34 2.14 2hsqA1 GLU 29 H -0.00 0.18 -0.00 -0.55 8.60 8.23 2hsqA1 GLU 29 HA -0.02 0.07 0.18 -0.75 4.29 3.77 2hsqA1 GLU 29 HB2 0.04 0.01 -0.35 -0.04 2.09 1.75 2hsqA1 GLU 29 HB3 0.02 0.11 0.00 -0.04 1.99 2.08 2hsqA1 GLU 29 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 2hsqA1 GLU 29 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 2hsqA1 LYS 35 HA 0.05 -0.12 0.27 -0.75 4.32 3.76 2hsqA1 LYS 35 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 2hsqA1 LYS 35 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 2hsqA1 LYS 35 HG2 0.03 -0.03 0.10 -0.04 1.46 1.52 2hsqA1 LYS 35 HG3 0.05 -0.01 0.20 -0.04 1.46 1.65 2hsqA1 LYS 35 HD2 0.03 0.02 0.06 -0.04 1.69 1.76 2hsqA1 LYS 35 HD3 0.02 0.00 0.07 -0.04 1.68 1.74 2hsqA1 LYS 35 HE2 0.02 -0.02 0.18 -0.04 2.99 3.13 2hsqA1 LYS 35 HE3 0.02 0.01 0.52 -0.04 2.99 3.50 2hsqA1 ALA 36 H 0.01 -0.00 0.12 -0.55 8.40 7.99 2hsqA1 ALA 36 HA -0.22 0.34 0.94 -0.75 4.34 4.64 2hsqA1 ALA 36 HB3 -0.39 -0.04 0.07 -0.04 1.41 1.01 2hsqA1 ILE 37 H -0.24 0.36 0.34 -0.55 8.25 8.16 2hsqA1 ILE 37 HA -0.06 0.17 1.01 -0.75 4.18 4.54 2hsqA1 ILE 37 HB -0.08 0.06 0.11 -0.04 1.89 1.94 2hsqA1 ILE 37 HG12 -0.03 0.01 -0.10 -0.04 1.49 1.33 2hsqA1 ILE 37 HG13 -0.03 -0.09 -0.02 -0.04 1.21 1.03 2hsqA1 ILE 37 HG23 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2hsqA1 ILE 37 HD13 -0.03 0.08 0.09 -0.04 0.88 0.98 2hsqA1 PRO 38 HA -0.05 0.11 0.41 -0.51 4.44 4.40 2hsqA1 PRO 38 HB2 -0.03 -0.14 0.14 -0.04 2.28 2.20 2hsqA1 PRO 38 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 2hsqA1 PRO 38 HG2 -0.03 -0.02 -0.14 -0.04 2.03 1.80 2hsqA1 PRO 38 HG3 -0.03 0.05 0.02 -0.04 2.03 2.04 2hsqA1 PRO 38 HD2 -0.04 0.10 0.15 -0.04 3.68 3.85 2hsqA1 PRO 38 HD3 -0.04 0.21 0.17 -0.04 3.65 3.95 2hsqA1 ASP 39 H -0.03 0.14 0.11 -0.55 8.40 8.07 2hsqA1 ASP 39 HA -0.02 0.26 0.87 -0.75 4.63 4.98 2hsqA1 ASP 39 HB2 -0.02 0.12 0.10 -0.04 2.71 2.87 2hsqA1 ASP 39 HB3 -0.02 -0.01 0.25 -0.04 2.70 2.88 2hsqA1 LEU 40 H -0.02 0.38 0.01 -0.55 8.37 8.20 2hsqA1 LEU 40 HA -0.02 0.12 0.57 -0.75 4.35 4.26 2hsqA1 LEU 40 HB2 -0.02 0.09 0.07 -0.04 1.64 1.74 2hsqA1 LEU 40 HB3 -0.02 -0.03 0.16 -0.04 1.64 1.71 2hsqA1 LEU 40 HG -0.02 0.00 -0.04 -0.04 1.64 1.54 2hsqA1 LEU 40 HD13 -0.02 -0.03 -0.25 -0.04 0.93 0.59 2hsqA1 LEU 40 HD23 -0.03 0.04 -0.09 -0.04 0.89 0.77 2hsqA1 THR 41 H -0.02 0.13 -0.65 -0.55 8.28 7.19 2hsqA1 THR 41 HA -0.01 0.13 0.52 -0.75 4.39 4.28 2hsqA1 THR 41 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 2hsqA1 THR 41 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 2hsqA1 ALA 42 H -0.01 0.18 -0.00 -0.55 8.40 8.02 2hsqA1 ALA 42 HA -0.01 0.11 0.58 -0.75 4.34 4.27 2hsqA1 ALA 42 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2hsqA1 PRO 43 HA -0.01 0.19 0.86 -0.51 4.44 4.96 2hsqA1 PRO 43 HB2 -0.02 0.05 0.02 -0.04 2.28 2.30 2hsqA1 PRO 43 HB3 -0.02 0.06 -0.01 -0.04 2.02 2.02 2hsqA1 PRO 43 HG2 -0.02 0.08 0.00 -0.04 2.03 2.06 2hsqA1 PRO 43 HG3 -0.02 0.11 -0.02 -0.04 2.03 2.05 2hsqA1 PRO 43 HD2 -0.02 -0.13 -0.38 -0.04 3.68 3.11 2hsqA1 PRO 43 HD3 -0.01 0.19 -0.21 -0.04 3.65 3.58 2hsqA1 VAL 44 H -0.02 0.38 -0.11 -0.55 8.24 7.94 2hsqA1 VAL 44 HA -0.02 0.12 0.78 -0.75 4.13 4.25 2hsqA1 VAL 44 HB -0.02 0.39 0.23 -0.04 2.12 2.67 2hsqA1 VAL 44 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 2hsqA1 VAL 44 HG23 -0.03 -0.02 -0.01 -0.04 0.95 0.85 2hsqA1 ALA 45 H -0.02 0.20 -0.12 -0.55 8.40 7.92 2hsqA1 ALA 45 HA -0.01 0.15 0.56 -0.75 4.34 4.27 2hsqA1 ALA 45 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 2hsqA1 ALA 46 H -0.02 0.16 -0.36 -0.55 8.40 7.65 2hsqA1 ALA 46 HA -0.01 0.13 0.63 -0.75 4.34 4.34 2hsqA1 ALA 46 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 2hsqA1 VAL 47 H -0.02 0.19 -0.31 -0.55 8.24 7.55 2hsqA1 VAL 47 HA -0.02 0.07 0.44 -0.75 4.13 3.87 2hsqA1 VAL 47 HB -0.02 0.04 0.12 -0.04 2.12 2.21 2hsqA1 VAL 47 HG13 -0.02 0.15 0.16 -0.04 0.97 1.22 2hsqA1 VAL 47 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 2hsqA1 GLN 48 H -0.02 0.17 -0.57 -0.55 8.47 7.51 2hsqA1 GLN 48 HA -0.02 0.10 0.48 -0.75 4.36 4.17 2hsqA1 GLN 48 HB2 -0.02 0.05 0.08 -0.04 2.15 2.22 2hsqA1 GLN 48 HB3 -0.02 0.10 0.09 -0.04 2.02 2.16 2hsqA1 GLN 48 HG2 -0.01 -0.00 -0.14 -0.04 2.40 2.20 2hsqA1 GLN 48 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 2hsqA1 GLN 48 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2hsqA1 GLN 48 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 2hsqA1 ALA 49 H -0.02 0.01 -0.60 -0.55 8.40 7.25 2hsqA1 ALA 49 HA -0.02 0.08 0.48 -0.75 4.34 4.12 2hsqA1 ALA 49 HB3 -0.02 0.06 0.21 -0.04 1.41 1.62 2hsqA1 ALA 50 H -0.02 0.60 0.13 -0.55 8.40 8.57 2hsqA1 ALA 50 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 2hsqA1 ALA 50 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2hsqA1 VAL 51 H -0.02 0.33 -0.58 -0.55 8.24 7.43 2hsqA1 VAL 51 HA -0.01 -0.02 0.36 -0.75 4.13 3.71 2hsqA1 VAL 51 HB -0.01 0.30 0.22 -0.04 2.12 2.59 2hsqA1 VAL 51 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 2hsqA1 VAL 51 HG23 -0.01 -0.04 0.07 -0.04 0.95 0.93 2hsqA1 SER 52 H -0.02 0.51 -0.41 -0.55 8.46 7.99 2hsqA1 SER 52 HA -0.03 0.01 0.51 -0.75 4.49 4.23 2hsqA1 SER 52 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.99 2hsqA1 SER 52 HB3 -0.02 0.28 0.32 -0.04 3.93 4.46 2hsqA1 ASN 53 H -0.03 0.42 -0.01 -0.55 8.53 8.36 2hsqA1 ASN 53 HA -0.04 -0.00 0.39 -0.75 4.76 4.36 2hsqA1 ASN 53 HB2 -0.03 0.12 0.17 -0.04 2.88 3.10 2hsqA1 ASN 53 HB3 -0.03 -0.04 0.03 -0.04 2.79 2.70 2hsqA1 ASN 53 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 2hsqA1 ASN 53 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.63 2hsqA1 LEU 54 H -0.03 0.64 -0.25 -0.55 8.37 8.18 2hsqA1 LEU 54 HA -0.04 -0.01 0.37 -0.75 4.35 3.92 2hsqA1 LEU 54 HB2 -0.02 0.06 0.09 -0.04 1.64 1.73 2hsqA1 LEU 54 HB3 -0.00 0.14 0.14 -0.04 1.64 1.87 2hsqA1 LEU 54 HG 0.03 -0.03 -0.17 -0.04 1.64 1.42 2hsqA1 LEU 54 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2hsqA1 LEU 54 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2hsqA1 VAL 55 H -0.05 0.51 -0.06 -0.55 8.24 8.09 2hsqA1 VAL 55 HA -0.25 -0.02 0.34 -0.75 4.13 3.45 2hsqA1 VAL 55 HB -0.16 0.08 0.06 -0.04 2.12 2.06 2hsqA1 VAL 55 HG13 -0.35 -0.02 0.06 -0.04 0.97 0.61 2hsqA1 VAL 55 HG23 -0.00 0.11 0.16 -0.04 0.95 1.17 2hsqA1 ARG 56 H -0.11 0.44 -0.55 -0.55 8.46 7.69 2hsqA1 ARG 56 HA -0.14 0.01 0.43 -0.75 4.34 3.89 2hsqA1 ARG 56 HB2 -0.07 -0.01 0.08 -0.04 1.90 1.86 2hsqA1 ARG 56 HB3 -0.07 0.21 0.30 -0.04 1.80 2.21 2hsqA1 ARG 56 HG2 -0.05 0.01 -0.30 -0.04 1.67 1.28 2hsqA1 ARG 56 HG3 -0.05 -0.04 -0.04 -0.04 1.67 1.49 2hsqA1 ARG 56 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.10 2hsqA1 ARG 56 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.14 2hsqA1 VAL 57 H -0.07 0.72 0.18 -0.55 8.24 8.52 2hsqA1 VAL 57 HA -0.04 -0.02 0.44 -0.75 4.13 3.76 2hsqA1 VAL 57 HB -0.05 0.08 0.09 -0.04 2.12 2.20 2hsqA1 VAL 57 HG13 -0.04 -0.02 0.07 -0.04 0.97 0.94 2hsqA1 VAL 57 HG23 -0.04 0.04 0.08 -0.04 0.95 0.99 2hsqA1 GLY 58 H -0.11 0.40 -0.71 -0.55 8.43 7.47 2hsqA1 GLY 58 HA2 0.07 0.03 0.60 -0.51 4.01 4.20 2hsqA1 GLY 58 HA3 0.07 0.06 0.23 -0.51 4.01 3.86 2hsqA1 LYS 59 H -0.26 0.62 0.04 -0.55 8.42 8.26 2hsqA1 LYS 59 HA -0.10 0.05 0.55 -0.75 4.32 4.08 2hsqA1 LYS 59 HB2 -0.23 0.11 0.21 -0.04 1.87 1.93 2hsqA1 LYS 59 HB3 -0.14 -0.06 0.07 -0.04 1.79 1.61 2hsqA1 LYS 59 HG2 -0.88 -0.07 0.02 -0.04 1.46 0.48 2hsqA1 LYS 59 HG3 -0.85 0.24 0.10 -0.04 1.46 0.91 2hsqA1 LYS 59 HD2 -0.19 -0.01 -0.01 -0.04 1.69 1.44 2hsqA1 LYS 59 HD3 -0.13 -0.02 0.01 -0.04 1.68 1.49 2hsqA1 LYS 59 HE2 -0.10 -0.03 -0.01 -0.04 2.99 2.80 2hsqA1 LYS 59 HE3 -0.41 -0.00 -0.02 -0.04 2.99 2.52 2hsqA1 GLU 60 H -0.05 0.32 -0.24 -0.55 8.60 8.08 2hsqA1 GLU 60 HA -0.01 0.14 0.56 -0.75 4.29 4.22 2hsqA1 GLU 60 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.03 2hsqA1 GLU 60 HB3 -0.03 0.05 0.05 -0.04 1.99 2.02 2hsqA1 GLU 60 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.28 2hsqA1 GLU 60 HG3 -0.01 0.09 0.06 -0.04 2.34 2.44 2hsqA1 THR 61 H 0.04 0.35 -0.20 -0.55 8.28 7.91 2hsqA1 THR 61 HA 0.07 -0.03 0.44 -0.75 4.39 4.12 2hsqA1 THR 61 HB 0.09 0.27 0.25 -0.04 4.32 4.90 2hsqA1 THR 61 HG23 0.20 0.04 -0.13 -0.04 1.22 1.28 2hsqA1 VAL 62 H 0.08 0.19 -0.84 -0.55 8.24 7.13 2hsqA1 VAL 62 HA 0.07 0.08 0.51 -0.75 4.13 4.04 2hsqA1 VAL 62 HB 0.21 0.12 0.08 -0.04 2.12 2.49 2hsqA1 VAL 62 HG13 0.11 0.13 -0.03 -0.04 0.97 1.13 2hsqA1 VAL 62 HG23 0.09 -0.02 0.07 -0.04 0.95 1.05 2hsqA1 GLN 63 H 0.04 0.48 -0.64 -0.55 8.47 7.80 2hsqA1 GLN 63 HA 0.02 0.15 0.81 -0.75 4.36 4.59 2hsqA1 GLN 63 HB2 0.01 0.13 0.16 -0.04 2.15 2.41 2hsqA1 GLN 63 HB3 0.01 -0.09 0.13 -0.04 2.02 2.02 2hsqA1 GLN 63 HG2 0.02 0.15 -0.15 -0.04 2.40 2.38 2hsqA1 GLN 63 HG3 0.00 -0.08 0.02 -0.04 2.39 2.29 2hsqA1 GLN 63 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 2hsqA1 GLN 63 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2hsqA1 THR 64 H 0.03 0.14 -0.26 -0.55 8.28 7.64 2hsqA1 THR 64 HA 0.02 0.19 0.91 -0.75 4.39 4.74 2hsqA1 THR 64 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 2hsqA1 THR 64 HG23 0.02 0.06 -0.12 -0.04 1.22 1.14 2hsqA1 THR 65 H 0.03 0.16 0.17 -0.55 8.28 8.09 2hsqA1 THR 65 HA -0.00 -0.03 0.43 -0.75 4.39 4.03 2hsqA1 THR 65 HB 0.01 0.14 0.22 -0.04 4.32 4.64 2hsqA1 THR 65 HG23 -0.04 -0.11 -0.01 -0.04 1.22 1.02 2hsqA1 GLU 66 H -0.00 0.11 0.20 -0.55 8.60 8.36 2hsqA1 GLU 66 HA 0.00 0.21 0.35 -0.75 4.29 4.10 2hsqA1 GLU 66 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.05 2hsqA1 GLU 66 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 2hsqA1 GLU 66 HG2 0.00 0.09 0.19 -0.04 2.34 2.58 2hsqA1 GLU 66 HG3 -0.00 -0.05 0.08 -0.04 2.34 2.32 2hsqA1 ASP 67 H -0.02 0.07 -0.76 -0.55 8.40 7.14 2hsqA1 ASP 67 HA -0.03 0.03 0.37 -0.75 4.63 4.24 2hsqA1 ASP 67 HB2 -0.06 0.03 0.07 -0.04 2.71 2.71 2hsqA1 ASP 67 HB3 -0.06 -0.02 0.16 -0.04 2.70 2.73 2hsqA1 GLN 68 H -0.01 0.33 0.44 -0.55 8.47 8.69 2hsqA1 GLN 68 HA 0.00 0.11 0.34 -0.75 4.36 4.06 2hsqA1 GLN 68 HB2 0.04 -0.09 0.15 -0.04 2.15 2.21 2hsqA1 GLN 68 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 2hsqA1 GLN 68 HG2 0.02 0.16 0.26 -0.04 2.40 2.80 2hsqA1 GLN 68 HG3 0.04 -0.03 0.09 -0.04 2.39 2.45 2hsqA1 GLN 68 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 2hsqA1 GLN 68 HE22 0.01 0.09 0.13 -0.04 7.69 7.88 2hsqA1 ILE 69 H -0.07 0.11 -0.12 -0.55 8.25 7.62 2hsqA1 ILE 69 HA -0.18 0.09 0.30 -0.75 4.18 3.64 2hsqA1 ILE 69 HB -0.27 0.04 -0.10 -0.04 1.89 1.52 2hsqA1 ILE 69 HG12 -0.28 0.04 0.00 -0.04 1.49 1.22 2hsqA1 ILE 69 HG13 -0.09 -0.01 0.05 -0.04 1.21 1.12 2hsqA1 ILE 69 HG23 -0.66 0.02 0.03 -0.04 0.93 0.28 2hsqA1 ILE 69 HD13 -0.10 -0.03 -0.05 -0.04 0.88 0.66 2hsqA1 LEU 70 H -0.08 0.47 -0.73 -0.55 8.37 7.48 2hsqA1 LEU 70 HA -0.09 0.08 0.71 -0.75 4.35 4.29 2hsqA1 LEU 70 HB2 -0.08 -0.06 -0.01 -0.04 1.64 1.45 2hsqA1 LEU 70 HB3 -0.05 0.26 0.17 -0.04 1.64 1.98 2hsqA1 LEU 70 HG 0.01 -0.08 -0.27 -0.04 1.64 1.26 2hsqA1 LEU 70 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2hsqA1 LEU 70 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 2hsqA1 LYS 71 H -0.02 0.48 0.13 -0.55 8.42 8.45 2hsqA1 LYS 71 HA 0.02 0.03 0.37 -0.75 4.32 3.99 2hsqA1 LYS 71 HB2 0.00 -0.05 0.05 -0.04 1.87 1.84 2hsqA1 LYS 71 HB3 0.01 -0.03 0.00 -0.04 1.79 1.74 2hsqA1 LYS 71 HG2 0.02 -0.02 0.03 -0.04 1.46 1.46 2hsqA1 LYS 71 HG3 0.04 0.04 0.14 -0.04 1.46 1.63 2hsqA1 LYS 71 HD2 0.02 0.07 -0.06 -0.04 1.69 1.68 2hsqA1 LYS 71 HD3 0.01 -0.17 -0.31 -0.04 1.68 1.17 2hsqA1 LYS 71 HE2 0.01 -0.17 -0.24 -0.04 2.99 2.55 2hsqA1 LYS 71 HE3 0.02 0.05 -0.19 -0.04 2.99 2.83 2hsqA1 ARG 72 H -0.05 0.12 -0.89 -0.55 8.46 7.09 2hsqA1 ARG 72 HA -0.02 0.18 0.93 -0.75 4.34 4.67 2hsqA1 ARG 72 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.87 2hsqA1 ARG 72 HB3 0.00 -0.02 -0.08 -0.04 1.80 1.66 2hsqA1 ARG 72 HG2 -0.05 -0.07 -0.14 -0.04 1.67 1.37 2hsqA1 ARG 72 HG3 -0.10 0.16 -0.20 -0.04 1.67 1.49 2hsqA1 ARG 72 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 2hsqA1 ARG 72 HD3 0.02 -0.07 -0.06 -0.04 3.22 3.08 2hsqA1 ASP 73 H -0.09 0.25 -0.07 -0.55 8.40 7.94 2hsqA1 ASP 73 HA -0.12 0.13 0.81 -0.75 4.63 4.70 2hsqA1 ASP 73 HB2 -0.13 0.20 0.34 -0.04 2.71 3.08 2hsqA1 ASP 73 HB3 -0.13 -0.11 0.07 -0.04 2.70 2.49 2hsqA1 MET 74 H -0.11 0.51 0.01 -0.55 8.47 8.33 2hsqA1 MET 74 HA -0.28 0.03 0.51 -0.75 4.52 4.02 2hsqA1 MET 74 HB2 -0.04 0.14 0.07 -0.04 2.15 2.28 2hsqA1 MET 74 HB3 -0.20 -0.03 -0.09 -0.04 2.03 1.67 2hsqA1 MET 74 HG2 -0.02 -0.05 0.01 -0.04 2.63 2.52 2hsqA1 MET 74 HG3 0.02 -0.01 -0.07 -0.04 2.56 2.46 2hsqA1 MET 74 HE3 0.23 -0.02 0.03 -0.04 2.10 2.31 2hsqA1 PRO 75 HA -0.20 0.00 0.36 -0.51 4.44 4.09 2hsqA1 PRO 75 HB2 -0.04 0.03 -0.02 -0.04 2.28 2.21 2hsqA1 PRO 75 HB3 0.05 0.01 0.07 -0.04 2.02 2.12 2hsqA1 PRO 75 HG2 -0.07 0.22 -0.14 -0.04 2.03 2.00 2hsqA1 PRO 75 HG3 -0.01 0.18 0.08 -0.04 2.03 2.24 2hsqA1 PRO 75 HD2 -0.12 -0.17 -0.24 -0.04 3.68 3.11 2hsqA1 PRO 75 HD3 -0.02 0.19 0.04 -0.04 3.65 3.81 2hsqA1 PRO 76 HA -0.06 0.00 0.36 -0.51 4.44 4.23 2hsqA1 PRO 76 HB2 -0.11 0.07 -0.07 -0.04 2.28 2.14 2hsqA1 PRO 76 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.98 2hsqA1 PRO 76 HG2 -0.09 0.12 0.05 -0.04 2.03 2.07 2hsqA1 PRO 76 HG3 -0.06 0.01 0.05 -0.04 2.03 1.99 2hsqA1 PRO 76 HD2 -0.20 0.14 -0.88 -0.04 3.68 2.71 2hsqA1 PRO 76 HD3 -0.11 0.17 -0.09 -0.04 3.65 3.58 2hsqA1 ALA 77 H -0.34 0.46 -0.60 -0.55 8.40 7.38 2hsqA1 ALA 77 HA -0.11 -0.01 0.53 -0.75 4.34 4.00 2hsqA1 ALA 77 HB3 -0.27 0.08 0.13 -0.04 1.41 1.32 2hsqA1 PHE 78 H -0.72 0.43 0.06 -0.55 8.34 7.56 2hsqA1 PHE 78 HA -0.01 -0.03 0.35 -0.75 4.62 4.18 2hsqA1 PHE 78 HB2 -0.00 0.09 0.05 -0.04 3.15 3.25 2hsqA1 PHE 78 HB3 -0.01 -0.05 0.08 -0.04 3.06 3.04 2hsqA1 PHE 78 HD2 -0.01 -0.04 -0.00 -0.04 7.28 7.19 2hsqA1 PHE 78 HE2 -0.00 -0.00 -0.11 -0.04 7.38 7.23 2hsqA1 PHE 78 HZ 0.01 0.17 -0.28 -0.04 7.32 7.18 2hsqA1 ILE 79 H 0.02 0.37 -0.56 -0.55 8.25 7.52 2hsqA1 ILE 79 HA 0.06 -0.00 0.44 -0.75 4.18 3.92 2hsqA1 ILE 79 HB -0.01 0.26 0.16 -0.04 1.89 2.26 2hsqA1 ILE 79 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 2hsqA1 ILE 79 HG13 0.04 -0.05 0.00 -0.04 1.21 1.16 2hsqA1 ILE 79 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2hsqA1 ILE 79 HD13 0.07 0.04 -0.16 -0.04 0.88 0.79 2hsqA1 LYS 80 H -0.01 0.49 0.03 -0.55 8.42 8.37 2hsqA1 LYS 80 HA 0.00 -0.01 0.41 -0.75 4.32 3.96 2hsqA1 LYS 80 HB2 -0.03 0.13 0.27 -0.04 1.87 2.20 2hsqA1 LYS 80 HB3 -0.01 -0.05 0.18 -0.04 1.79 1.87 2hsqA1 LYS 80 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 2hsqA1 LYS 80 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.43 2hsqA1 LYS 80 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 2hsqA1 LYS 80 HD3 -0.03 0.02 -0.07 -0.04 1.68 1.57 2hsqA1 LYS 80 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2hsqA1 LYS 80 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2hsqA1 VAL 81 H 0.03 0.54 -0.04 -0.55 8.24 8.22 2hsqA1 VAL 81 HA 0.01 -0.04 0.28 -0.75 4.13 3.62 2hsqA1 VAL 81 HB 0.03 -0.01 -0.00 -0.04 2.12 2.10 2hsqA1 VAL 81 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.86 2hsqA1 VAL 81 HG23 0.10 0.12 -0.01 -0.04 0.95 1.12 2hsqA1 GLU 82 H 0.05 0.46 -0.45 -0.55 8.60 8.11 2hsqA1 GLU 82 HA 0.02 -0.02 0.40 -0.75 4.29 3.94 2hsqA1 GLU 82 HB2 0.06 0.37 0.42 -0.04 2.09 2.89 2hsqA1 GLU 82 HB3 0.03 -0.09 0.16 -0.04 1.99 2.04 2hsqA1 GLU 82 HG2 0.04 -0.05 0.01 -0.04 2.34 2.29 2hsqA1 GLU 82 HG3 0.02 -0.08 0.04 -0.04 2.34 2.27 2hsqA1 ASN 83 H 0.02 0.60 0.11 -0.55 8.53 8.70 2hsqA1 ASN 83 HA 0.01 -0.02 0.52 -0.75 4.76 4.52 2hsqA1 ASN 83 HB2 0.01 0.05 0.02 -0.04 2.88 2.92 2hsqA1 ASN 83 HB3 0.02 -0.05 0.10 -0.04 2.79 2.82 2hsqA1 ASN 83 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 2hsqA1 ASN 83 HD22 0.01 -0.04 0.00 -0.04 7.74 7.68 2hsqA1 ALA 84 H 0.00 0.72 -0.11 -0.55 8.40 8.46 2hsqA1 ALA 84 HA -0.02 -0.02 0.46 -0.75 4.34 4.00 2hsqA1 ALA 84 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 2hsqA1 CYS 85 H -0.01 0.43 -0.67 -0.55 8.50 7.70 2hsqA1 CYS 85 HA -0.04 0.03 0.69 -0.75 4.58 4.51 2hsqA1 CYS 85 HB2 -0.01 0.12 0.15 -0.04 2.97 3.18 2hsqA1 CYS 85 HB3 -0.01 0.26 0.25 -0.04 2.97 3.43 2hsqA1 THR 86 H -0.01 0.42 0.16 -0.55 8.28 8.31 2hsqA1 THR 86 HA -0.00 -0.01 0.40 -0.75 4.39 4.03 2hsqA1 THR 86 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 2hsqA1 THR 86 HG23 0.01 0.00 0.22 -0.04 1.22 1.41 2hsqA1 LYS 87 H -0.04 0.39 -0.52 -0.55 8.42 7.70 2hsqA1 LYS 87 HA -0.02 0.04 0.52 -0.75 4.32 4.11 2hsqA1 LYS 87 HB2 -0.21 0.07 0.09 -0.04 1.87 1.78 2hsqA1 LYS 87 HB3 -0.47 -0.01 0.03 -0.04 1.79 1.30 2hsqA1 LYS 87 HG2 0.07 -0.07 -0.03 -0.04 1.46 1.39 2hsqA1 LYS 87 HG3 -0.02 0.42 0.08 -0.04 1.46 1.90 2hsqA1 LYS 87 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 2hsqA1 LYS 87 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 2hsqA1 LYS 87 HE2 0.11 0.00 -0.06 -0.04 2.99 3.01 2hsqA1 LYS 87 HE3 0.22 -0.00 -0.02 -0.04 2.99 3.14 2hsqA1 LEU 88 H -0.11 0.33 -0.05 -0.55 8.37 7.99 2hsqA1 LEU 88 HA -0.16 0.02 0.43 -0.75 4.35 3.89 2hsqA1 LEU 88 HB2 -0.07 0.14 0.33 -0.04 1.64 2.01 2hsqA1 LEU 88 HB3 -0.06 -0.01 0.07 -0.04 1.64 1.60 2hsqA1 LEU 88 HG -0.07 0.07 -0.06 -0.04 1.64 1.54 2hsqA1 LEU 88 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 2hsqA1 LEU 88 HD23 -0.09 -0.01 0.08 -0.04 0.89 0.82 2hsqA1 VAL 89 H -0.05 0.70 -0.08 -0.55 8.24 8.27 2hsqA1 VAL 89 HA -0.02 0.02 0.41 -0.75 4.13 3.78 2hsqA1 VAL 89 HB -0.01 -0.04 -0.01 -0.04 2.12 2.02 2hsqA1 VAL 89 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 2hsqA1 VAL 89 HG23 -0.01 0.09 0.03 -0.04 0.95 1.03 2hsqA1 GLN 90 H -0.01 0.42 -0.31 -0.55 8.47 8.02 2hsqA1 GLN 90 HA 0.05 -0.00 0.50 -0.75 4.36 4.15 2hsqA1 GLN 90 HB2 0.07 0.12 0.21 -0.04 2.15 2.52 2hsqA1 GLN 90 HB3 0.14 -0.00 0.27 -0.04 2.02 2.39 2hsqA1 GLN 90 HG2 0.15 -0.02 0.00 -0.04 2.40 2.49 2hsqA1 GLN 90 HG3 0.23 -0.05 -0.13 -0.04 2.39 2.39 2hsqA1 GLN 90 HE21 0.03 -0.01 0.03 -0.04 6.97 6.98 2hsqA1 GLN 90 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 2hsqA1 ALA 91 H -0.09 1.33 0.02 -0.55 8.40 9.11 2hsqA1 ALA 91 HA 0.29 -0.06 0.43 -0.75 4.34 4.25 2hsqA1 ALA 91 HB3 -0.32 0.01 0.01 -0.04 1.41 1.07 2hsqA1 ALA 92 H -0.02 0.58 -0.20 -0.55 8.40 8.20 2hsqA1 ALA 92 HA -0.01 -0.01 0.31 -0.75 4.34 3.88 2hsqA1 ALA 92 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 2hsqA1 GLN 93 H 0.03 0.37 -0.77 -0.55 8.47 7.56 2hsqA1 GLN 93 HA 0.01 0.03 0.55 -0.75 4.36 4.20 2hsqA1 GLN 93 HB2 0.04 0.33 0.23 -0.04 2.15 2.70 2hsqA1 GLN 93 HB3 0.03 -0.04 0.01 -0.04 2.02 1.98 2hsqA1 GLN 93 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 2hsqA1 GLN 93 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 2hsqA1 GLN 93 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.88 2hsqA1 GLN 93 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 2hsqA1 MET 94 H 0.06 0.37 0.11 -0.55 8.47 8.47 2hsqA1 MET 94 HA 0.02 0.01 0.39 -0.75 4.52 4.19 2hsqA1 MET 94 HB2 0.09 0.10 0.18 -0.04 2.15 2.48 2hsqA1 MET 94 HB3 0.04 -0.04 0.04 -0.04 2.03 2.03 2hsqA1 MET 94 HG2 -0.01 -0.04 0.04 -0.04 2.63 2.59 2hsqA1 MET 94 HG3 0.01 -0.01 0.08 -0.04 2.56 2.60 2hsqA1 MET 94 HE3 0.27 -0.02 0.03 -0.04 2.10 2.34 2hsqA1 LEU 95 H 0.02 0.26 -0.61 -0.55 8.37 7.50 2hsqA1 LEU 95 HA -0.01 0.41 0.60 -0.75 4.35 4.60 2hsqA1 LEU 95 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.64 2hsqA1 LEU 95 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.59 2hsqA1 LEU 95 HG 0.03 0.10 -0.10 -0.04 1.64 1.62 2hsqA1 LEU 95 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2hsqA1 LEU 95 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 2hsqA1 GLN 96 H 0.00 0.30 -0.14 -0.55 8.47 8.09 2hsqA1 GLN 96 HA -0.02 0.07 0.54 -0.75 4.36 4.20 2hsqA1 GLN 96 HB2 -0.01 -0.07 0.18 -0.04 2.15 2.20 2hsqA1 GLN 96 HB3 -0.00 0.08 0.31 -0.04 2.02 2.37 2hsqA1 GLN 96 HG2 -0.00 0.01 -0.17 -0.04 2.40 2.20 2hsqA1 GLN 96 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 2hsqA1 GLN 96 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 2hsqA1 GLN 96 HE22 -0.00 0.05 0.01 -0.04 7.69 7.71 2hsqA1 SER 97 H 0.01 0.76 0.04 -0.55 8.46 8.72 2hsqA1 SER 97 HA 0.01 0.02 0.46 -0.75 4.49 4.21 2hsqA1 SER 97 HB2 0.01 -0.06 0.11 -0.04 3.95 3.96 2hsqA1 SER 97 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 2hsqA1 ASP 98 H -0.00 0.09 -1.10 -0.55 8.40 6.83 2hsqA1 ASP 98 HA 0.02 0.05 0.41 -0.75 4.63 4.36 2hsqA1 ASP 98 HB2 0.04 0.16 0.16 -0.04 2.71 3.03 2hsqA1 ASP 98 HB3 0.03 0.06 -0.01 -0.04 2.70 2.73 2hsqA1 PRO 99 HA -0.08 0.09 0.88 -0.51 4.44 4.82 2hsqA1 PRO 99 HB2 -0.28 -0.44 0.46 -0.04 2.28 1.99 2hsqA1 PRO 99 HB3 -0.12 0.31 0.31 -0.04 2.02 2.48 2hsqA1 PRO 99 HG2 -0.40 -0.08 0.08 -0.04 2.03 1.59 2hsqA1 PRO 99 HG3 -0.14 0.03 0.14 -0.04 2.03 2.01 2hsqA1 PRO 99 HD2 -0.03 0.01 0.17 -0.04 3.68 3.79 2hsqA1 PRO 99 HD3 -0.05 0.26 0.05 -0.04 3.65 3.87 2hsqA1 TYR 100 H 0.06 0.02 -0.35 -0.55 8.29 7.47 2hsqA1 TYR 100 HA 0.00 0.32 0.94 -0.75 4.56 5.07 2hsqA1 TYR 100 HB2 0.00 -0.05 0.01 -0.04 3.06 2.99 2hsqA1 TYR 100 HB3 0.00 -0.01 0.06 -0.04 2.98 2.99 2hsqA1 TYR 100 HD2 0.00 0.06 -0.01 -0.04 7.15 7.16 2hsqA1 TYR 100 HE2 0.00 0.02 -0.08 -0.04 6.85 6.74 2hsqA1 SER 101 H 0.06 0.13 -0.01 -0.55 8.46 8.09 2hsqA1 SER 101 HA 0.06 0.01 0.44 -0.75 4.49 4.25 2hsqA1 SER 101 HB2 0.03 0.03 0.12 -0.04 3.95 4.09 2hsqA1 SER 101 HB3 0.04 0.27 0.15 -0.04 3.93 4.35 2hsqA1 VAL 102 H 0.03 0.14 0.26 -0.55 8.24 8.13 2hsqA1 VAL 102 HA 0.03 0.18 0.65 -0.75 4.13 4.24 2hsqA1 VAL 102 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 2hsqA1 VAL 102 HG13 0.00 0.00 0.01 -0.04 0.97 0.94 2hsqA1 VAL 102 HG23 0.03 0.05 0.07 -0.04 0.95 1.05 2hsqA1 PRO 103 HA 0.02 0.15 0.50 -0.51 4.44 4.60 2hsqA1 PRO 103 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.21 2hsqA1 PRO 103 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2hsqA1 PRO 103 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2hsqA1 PRO 103 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 2hsqA1 PRO 103 HD2 0.02 -0.10 0.23 -0.04 3.68 3.79 2hsqA1 PRO 103 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 2hsqA1 ALA 104 H 0.04 0.18 -0.43 -0.55 8.40 7.64 2hsqA1 ALA 104 HA 0.22 0.06 0.45 -0.75 4.34 4.32 2hsqA1 ALA 104 HB3 0.07 0.08 -0.02 -0.04 1.41 1.50 2hsqA1 ARG 105 H 0.04 0.35 -0.21 -0.55 8.46 8.09 2hsqA1 ARG 105 HA 0.01 0.03 0.33 -0.75 4.34 3.96 2hsqA1 ARG 105 HB2 0.00 0.04 0.06 -0.04 1.90 1.97 2hsqA1 ARG 105 HB3 0.02 0.08 0.16 -0.04 1.80 2.02 2hsqA1 ARG 105 HG2 -0.00 0.03 -0.02 -0.04 1.67 1.64 2hsqA1 ARG 105 HG3 -0.01 -0.01 -0.65 -0.04 1.67 0.97 2hsqA1 ARG 105 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 2hsqA1 ARG 105 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2hsqA1 ASP 106 H 0.04 0.32 -0.42 -0.55 8.40 7.79 2hsqA1 ASP 106 HA -0.01 0.08 0.51 -0.75 4.63 4.46 2hsqA1 ASP 106 HB2 0.04 0.06 0.08 -0.04 2.71 2.85 2hsqA1 ASP 106 HB3 0.01 -0.04 0.04 -0.04 2.70 2.67 2hsqA1 TYR 107 H 0.15 0.63 -0.04 -0.55 8.29 8.49 2hsqA1 TYR 107 HA -0.01 -0.02 0.43 -0.75 4.56 4.20 2hsqA1 TYR 107 HB2 -0.01 0.09 0.11 -0.04 3.06 3.22 2hsqA1 TYR 107 HB3 -0.01 -0.05 0.28 -0.04 2.98 3.16 2hsqA1 TYR 107 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.12 2hsqA1 TYR 107 HE2 -0.00 -0.00 -0.12 -0.04 6.85 6.68 2hsqA1 LEU 108 H 0.03 1.30 -0.08 -0.55 8.37 9.07 2hsqA1 LEU 108 HA -0.22 -0.04 0.34 -0.75 4.35 3.67 2hsqA1 LEU 108 HB2 -0.02 0.23 0.05 -0.04 1.64 1.86 2hsqA1 LEU 108 HB3 -0.04 0.06 0.02 -0.04 1.64 1.63 2hsqA1 LEU 108 HG -0.04 -0.01 -0.12 -0.04 1.64 1.42 2hsqA1 LEU 108 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2hsqA1 LEU 108 HD23 -0.12 -0.02 0.07 -0.04 0.89 0.78 2hsqA1 ILE 109 H -0.04 0.48 -0.18 -0.55 8.25 7.96 2hsqA1 ILE 109 HA -0.05 -0.03 0.41 -0.75 4.18 3.76 2hsqA1 ILE 109 HB -0.04 0.09 0.15 -0.04 1.89 2.05 2hsqA1 ILE 109 HG12 -0.03 -0.11 0.07 -0.04 1.49 1.38 2hsqA1 ILE 109 HG13 -0.03 0.64 0.31 -0.04 1.21 2.09 2hsqA1 ILE 109 HG23 -0.05 -0.02 -0.02 -0.04 0.93 0.80 2hsqA1 ILE 109 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 2hsqA1 ASP 110 H -0.04 0.61 -0.17 -0.55 8.40 8.26 2hsqA1 ASP 110 HA -0.04 0.00 0.41 -0.75 4.63 4.25 2hsqA1 ASP 110 HB2 0.02 0.13 0.15 -0.04 2.71 2.96 2hsqA1 ASP 110 HB3 0.00 0.07 0.10 -0.04 2.70 2.83 2hsqA1 GLY 111 H -0.16 0.53 -0.16 -0.55 8.43 8.09 2hsqA1 GLY 111 HA2 -0.09 -0.02 0.54 -0.51 4.01 3.93 2hsqA1 GLY 111 HA3 -0.18 -0.01 0.36 -0.51 4.01 3.67 2hsqA1 SER 112 H -0.08 0.52 -0.09 -0.55 8.46 8.26 2hsqA1 SER 112 HA -0.05 -0.02 0.56 -0.75 4.49 4.23 2hsqA1 SER 112 HB2 -0.05 0.17 0.22 -0.04 3.95 4.25 2hsqA1 SER 112 HB3 -0.03 -0.07 0.08 -0.04 3.93 3.86 2hsqA1 ARG 113 H -0.05 0.79 0.00 -0.55 8.46 8.65 2hsqA1 ARG 113 HA -0.03 -0.03 0.42 -0.75 4.34 3.95 2hsqA1 ARG 113 HB2 -0.04 0.11 0.24 -0.04 1.90 2.17 2hsqA1 ARG 113 HB3 -0.04 -0.02 0.06 -0.04 1.80 1.76 2hsqA1 ARG 113 HG2 -0.04 0.02 0.10 -0.04 1.67 1.71 2hsqA1 ARG 113 HG3 -0.03 -0.05 0.07 -0.04 1.67 1.62 2hsqA1 ARG 113 HD2 -0.06 -0.03 -0.08 -0.04 3.22 3.01 2hsqA1 ARG 113 HD3 -0.05 -0.01 -0.09 -0.04 3.22 3.02 2hsqA1 GLY 114 H -0.04 0.28 -0.88 -0.55 8.43 7.24 2hsqA1 GLY 114 HA2 -0.02 0.04 0.53 -0.51 4.01 4.05 2hsqA1 GLY 114 HA3 -0.02 0.10 0.36 -0.51 4.01 3.93 2hsqA1 ILE 115 H -0.03 0.48 0.14 -0.55 8.25 8.29 2hsqA1 ILE 115 HA -0.01 -0.04 0.35 -0.75 4.18 3.73 2hsqA1 ILE 115 HB -0.02 0.04 0.06 -0.04 1.89 1.94 2hsqA1 ILE 115 HG12 -0.03 -0.02 0.09 -0.04 1.49 1.49 2hsqA1 ILE 115 HG13 -0.03 0.04 0.16 -0.04 1.21 1.34 2hsqA1 ILE 115 HG23 -0.01 -0.01 0.07 -0.04 0.93 0.95 2hsqA1 ILE 115 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.79 2hsqA1 LEU 116 H -0.02 0.51 -0.45 -0.55 8.37 7.86 2hsqA1 LEU 116 HA -0.00 0.03 0.50 -0.75 4.35 4.12 2hsqA1 LEU 116 HB2 -0.01 0.05 0.06 -0.04 1.64 1.69 2hsqA1 LEU 116 HB3 -0.02 0.07 0.14 -0.04 1.64 1.79 2hsqA1 LEU 116 HG -0.01 0.02 -0.10 -0.04 1.64 1.50 2hsqA1 LEU 116 HD13 0.01 -0.04 0.03 -0.04 0.93 0.90 2hsqA1 LEU 116 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 2hsqA1 SER 117 H -0.02 0.61 0.05 -0.55 8.46 8.55 2hsqA1 SER 117 HA -0.03 -0.05 0.45 -0.75 4.49 4.11 2hsqA1 SER 117 HB2 -0.04 0.10 0.28 -0.04 3.95 4.26 2hsqA1 SER 117 HB3 -0.03 0.15 0.32 -0.04 3.93 4.34 2hsqA1 GLY 118 H -0.02 1.04 -0.25 -0.55 8.43 8.66 2hsqA1 GLY 118 HA2 -0.02 0.01 0.54 -0.51 4.01 4.03 2hsqA1 GLY 118 HA3 -0.01 0.01 0.20 -0.51 4.01 3.70 2hsqA1 THR 119 H -0.00 0.65 -0.09 -0.55 8.28 8.29 2hsqA1 THR 119 HA 0.01 -0.02 0.51 -0.75 4.39 4.14 2hsqA1 THR 119 HB 0.00 0.46 0.36 -0.04 4.32 5.10 2hsqA1 THR 119 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.02 2hsqA1 SER 120 H -0.01 0.62 -0.24 -0.55 8.46 8.29 2hsqA1 SER 120 HA 0.02 -0.02 0.38 -0.75 4.49 4.12 2hsqA1 SER 120 HB2 -0.01 0.07 0.09 -0.04 3.95 4.07 2hsqA1 SER 120 HB3 -0.03 0.22 0.20 -0.04 3.93 4.28 2hsqA1 ASP 121 H -0.03 0.47 -0.12 -0.55 8.40 8.18 2hsqA1 ASP 121 HA -0.04 -0.05 0.39 -0.75 4.63 4.17 2hsqA1 ASP 121 HB2 -0.06 0.12 0.12 -0.04 2.71 2.85 2hsqA1 ASP 121 HB3 -0.07 -0.02 0.07 -0.04 2.70 2.64 2hsqA1 LEU 122 H -0.02 0.41 -0.34 -0.55 8.37 7.88 2hsqA1 LEU 122 HA -0.02 0.01 0.37 -0.75 4.35 3.95 2hsqA1 LEU 122 HB2 0.02 0.12 0.17 -0.04 1.64 1.90 2hsqA1 LEU 122 HB3 0.02 0.15 0.16 -0.04 1.64 1.94 2hsqA1 LEU 122 HG 0.10 -0.03 -0.05 -0.04 1.64 1.62 2hsqA1 LEU 122 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.73 2hsqA1 LEU 122 HD23 0.16 -0.02 0.01 -0.04 0.89 1.00 2hsqA1 LEU 123 H 0.03 0.62 -0.12 -0.55 8.37 8.36 2hsqA1 LEU 123 HA 0.08 0.03 0.50 -0.75 4.35 4.21 2hsqA1 LEU 123 HB2 0.05 0.11 0.18 -0.04 1.64 1.95 2hsqA1 LEU 123 HB3 0.08 -0.11 -0.01 -0.04 1.64 1.55 2hsqA1 LEU 123 HG 0.01 0.15 0.02 -0.04 1.64 1.79 2hsqA1 LEU 123 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2hsqA1 LEU 123 HD23 -0.06 -0.03 -0.09 -0.04 0.89 0.67 2hsqA1 LEU 124 H 0.04 0.85 0.11 -0.55 8.37 8.83 2hsqA1 LEU 124 HA 0.14 -0.08 0.40 -0.75 4.35 4.05 2hsqA1 LEU 124 HB2 -0.05 -0.09 0.07 -0.04 1.64 1.53 2hsqA1 LEU 124 HB3 -0.03 0.10 0.19 -0.04 1.64 1.87 2hsqA1 LEU 124 HG -0.07 -0.02 -0.32 -0.04 1.64 1.19 2hsqA1 LEU 124 HD13 -0.35 -0.02 -0.03 -0.04 0.93 0.49 2hsqA1 LEU 124 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.76 2hsqA1 THR 125 H 0.01 1.01 -0.09 -0.55 8.28 8.66 2hsqA1 THR 125 HA -0.04 -0.02 0.47 -0.75 4.39 4.04 2hsqA1 THR 125 HB -0.02 0.22 0.10 -0.04 4.32 4.58 2hsqA1 THR 125 HG23 -0.03 -0.02 -0.24 -0.04 1.22 0.88 2hsqA1 PHE 126 H 0.18 0.57 -0.01 -0.55 8.34 8.53 2hsqA1 PHE 126 HA -0.01 -0.04 0.43 -0.75 4.62 4.24 2hsqA1 PHE 126 HB2 0.01 0.02 0.17 -0.04 3.15 3.32 2hsqA1 PHE 126 HB3 0.01 0.11 0.21 -0.04 3.06 3.35 2hsqA1 PHE 126 HD2 0.02 0.04 -0.13 -0.04 7.28 7.16 2hsqA1 PHE 126 HE2 0.01 -0.02 0.01 -0.04 7.38 7.33 2hsqA1 PHE 126 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2hsqA1 ASP 127 H 0.13 0.40 -0.78 -0.55 8.40 7.60 2hsqA1 ASP 127 HA 0.02 0.03 0.67 -0.75 4.63 4.59 2hsqA1 ASP 127 HB2 0.18 0.09 0.04 -0.04 2.71 2.97 2hsqA1 ASP 127 HB3 0.16 0.16 0.20 -0.04 2.70 3.18 2hsqA1 GLU 128 H 0.03 0.69 0.24 -0.55 8.60 9.01 2hsqA1 GLU 128 HA -0.00 0.03 0.42 -0.75 4.29 3.99 2hsqA1 GLU 128 HB2 -0.10 -0.00 0.02 -0.04 2.09 1.97 2hsqA1 GLU 128 HB3 -0.06 0.03 0.10 -0.04 1.99 2.02 2hsqA1 GLU 128 HG2 0.06 0.11 0.28 -0.04 2.34 2.74 2hsqA1 GLU 128 HG3 -0.05 -0.06 0.11 -0.04 2.34 2.31 2hsqA1 ALA 129 H -0.12 0.44 -0.58 -0.55 8.40 7.60 2hsqA1 ALA 129 HA -0.13 -0.01 0.41 -0.75 4.34 3.85 2hsqA1 ALA 129 HB3 -0.21 0.05 0.03 -0.04 1.41 1.24 2hsqA1 GLU 130 H -0.19 0.51 -0.22 -0.55 8.60 8.15 2hsqA1 GLU 130 HA -0.16 -0.00 0.55 -0.75 4.29 3.93 2hsqA1 GLU 130 HB2 -0.09 0.18 0.28 -0.04 2.09 2.42 2hsqA1 GLU 130 HB3 -0.08 -0.08 0.05 -0.04 1.99 1.84 2hsqA1 GLU 130 HG2 -0.53 0.41 0.27 -0.04 2.34 2.46 2hsqA1 GLU 130 HG3 -0.09 -0.06 0.09 -0.04 2.34 2.23 2hsqA1 VAL 131 H -0.06 0.56 0.01 -0.55 8.24 8.20 2hsqA1 VAL 131 HA -0.03 -0.00 0.33 -0.75 4.13 3.68 2hsqA1 VAL 131 HB -0.02 0.13 0.05 -0.04 2.12 2.24 2hsqA1 VAL 131 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 2hsqA1 VAL 131 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.87 2hsqA1 ARG 132 H -0.07 0.21 -0.98 -0.55 8.46 7.07 2hsqA1 ARG 132 HA -0.03 0.02 0.45 -0.75 4.34 4.03 2hsqA1 ARG 132 HB2 -0.09 0.36 0.22 -0.04 1.90 2.35 2hsqA1 ARG 132 HB3 -0.06 -0.10 -0.01 -0.04 1.80 1.59 2hsqA1 ARG 132 HG2 -0.08 -0.06 -0.03 -0.04 1.67 1.46 2hsqA1 ARG 132 HG3 -0.11 0.35 0.01 -0.04 1.67 1.88 2hsqA1 ARG 132 HD2 -0.09 -0.05 -0.02 -0.04 3.22 3.02 2hsqA1 ARG 132 HD3 -0.16 -0.02 -0.05 -0.04 3.22 2.94 2hsqA1 LYS 133 H -0.07 0.52 0.10 -0.55 8.42 8.42 2hsqA1 LYS 133 HA -0.03 -0.03 0.39 -0.75 4.32 3.90 2hsqA1 LYS 133 HB2 -0.06 0.15 0.24 -0.04 1.87 2.15 2hsqA1 LYS 133 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 2hsqA1 LYS 133 HG2 -0.04 -0.05 0.08 -0.04 1.46 1.41 2hsqA1 LYS 133 HG3 -0.07 0.05 0.12 -0.04 1.46 1.51 2hsqA1 LYS 133 HD2 -0.07 0.03 0.06 -0.04 1.69 1.66 2hsqA1 LYS 133 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 2hsqA1 LYS 133 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.89 2hsqA1 LYS 133 HE3 -0.09 0.01 0.02 -0.04 2.99 2.89 2hsqA1 ILE 134 H -0.03 0.45 -0.53 -0.55 8.25 7.58 2hsqA1 ILE 134 HA -0.02 0.01 0.39 -0.75 4.18 3.81 2hsqA1 ILE 134 HB -0.02 0.15 0.07 -0.04 1.89 2.04 2hsqA1 ILE 134 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.35 2hsqA1 ILE 134 HG13 -0.02 0.06 -0.04 -0.04 1.21 1.17 2hsqA1 ILE 134 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 2hsqA1 ILE 134 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2hsqA1 ILE 135 H -0.01 0.45 -0.13 -0.55 8.25 8.01 2hsqA1 ILE 135 HA 0.01 -0.01 0.48 -0.75 4.18 3.91 2hsqA1 ILE 135 HB 0.02 0.09 0.17 -0.04 1.89 2.13 2hsqA1 ILE 135 HG12 0.01 -0.06 0.09 -0.04 1.49 1.49 2hsqA1 ILE 135 HG13 0.01 0.18 0.16 -0.04 1.21 1.53 2hsqA1 ILE 135 HG23 0.05 -0.04 -0.01 -0.04 0.93 0.89 2hsqA1 ILE 135 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.84 2hsqA1 ARG 136 H -0.01 0.58 -0.11 -0.55 8.46 8.37 2hsqA1 ARG 136 HA 0.01 -0.01 0.35 -0.75 4.34 3.93 2hsqA1 ARG 136 HB2 -0.01 0.15 0.10 -0.04 1.90 2.10 2hsqA1 ARG 136 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 2hsqA1 ARG 136 HG2 -0.01 0.04 0.01 -0.04 1.67 1.68 2hsqA1 ARG 136 HG3 -0.02 -0.05 -0.03 -0.04 1.67 1.53 2hsqA1 ARG 136 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2hsqA1 ARG 136 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2hsqA1 VAL 137 H -0.01 0.48 -0.25 -0.55 8.24 7.92 2hsqA1 VAL 137 HA -0.02 -0.01 0.37 -0.75 4.13 3.72 2hsqA1 VAL 137 HB -0.01 0.16 0.19 -0.04 2.12 2.41 2hsqA1 VAL 137 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.74 2hsqA1 VAL 137 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.89 2hsqA1 CYS 138 H 0.00 0.45 -0.15 -0.55 8.50 8.26 2hsqA1 CYS 138 HA 0.00 0.02 0.50 -0.75 4.58 4.35 2hsqA1 CYS 138 HB2 0.01 0.06 0.15 -0.04 2.97 3.14 2hsqA1 CYS 138 HB3 0.01 -0.04 0.09 -0.04 2.97 2.98 2hsqA1 LYS 139 H 0.01 0.85 0.03 -0.55 8.42 8.76 2hsqA1 LYS 139 HA 0.02 -0.01 0.37 -0.75 4.32 3.95 2hsqA1 LYS 139 HB2 0.02 0.13 0.14 -0.04 1.87 2.12 2hsqA1 LYS 139 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 2hsqA1 LYS 139 HG2 0.03 -0.07 0.04 -0.04 1.46 1.42 2hsqA1 LYS 139 HG3 0.03 0.11 -0.21 -0.04 1.46 1.34 2hsqA1 LYS 139 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.60 2hsqA1 LYS 139 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 2hsqA1 LYS 139 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 2hsqA1 LYS 139 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.97 2hsqA1 GLY 140 H 0.01 0.58 -0.38 -0.55 8.43 8.10 2hsqA1 GLY 140 HA2 0.02 0.02 0.47 -0.51 4.01 4.01 2hsqA1 GLY 140 HA3 -0.00 0.09 0.28 -0.51 4.01 3.87 2hsqA1 ILE 141 H 0.01 0.44 -0.25 -0.55 8.25 7.90 2hsqA1 ILE 141 HA 0.04 0.02 0.73 -0.75 4.18 4.22 2hsqA1 ILE 141 HB 0.01 0.10 0.24 -0.04 1.89 2.20 2hsqA1 ILE 141 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.33 2hsqA1 ILE 141 HG13 -0.02 0.26 0.02 -0.04 1.21 1.43 2hsqA1 ILE 141 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 2hsqA1 ILE 141 HD13 -0.01 0.03 -0.29 -0.04 0.88 0.57 2hsqA1 LEU 142 H 0.03 0.45 -0.22 -0.55 8.37 8.08 2hsqA1 LEU 142 HA 0.03 0.05 0.65 -0.75 4.35 4.33 2hsqA1 LEU 142 HB2 0.02 0.03 0.00 -0.04 1.64 1.65 2hsqA1 LEU 142 HB3 0.02 0.09 0.08 -0.04 1.64 1.80 2hsqA1 LEU 142 HG 0.01 -0.00 0.08 -0.04 1.64 1.69 2hsqA1 LEU 142 HD13 0.01 -0.02 0.13 -0.04 0.93 1.01 2hsqA1 LEU 142 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 2hsqA1 GLU 143 H 0.07 0.01 -0.65 -0.55 8.60 7.47 2hsqA1 GLU 143 HA 0.04 0.17 0.87 -0.75 4.29 4.61 2hsqA1 GLU 143 HB2 0.04 0.05 0.02 -0.04 2.09 2.16 2hsqA1 GLU 143 HB3 0.06 0.06 0.14 -0.04 1.99 2.20 2hsqA1 GLU 143 HG2 0.08 0.01 -0.10 -0.04 2.34 2.29 2hsqA1 GLU 143 HG3 0.07 -0.06 -0.15 -0.04 2.34 2.16 2hsqA1 TYR 144 H 0.17 0.20 -0.04 -0.55 8.29 8.06 2hsqA1 TYR 144 HA 0.03 0.12 0.53 -0.75 4.56 4.49 2hsqA1 TYR 144 HB2 -0.03 0.22 0.20 -0.04 3.06 3.41 2hsqA1 TYR 144 HB3 -0.05 0.01 0.12 -0.04 2.98 3.02 2hsqA1 TYR 144 HD2 -0.19 0.01 -0.01 -0.04 7.15 6.92 2hsqA1 TYR 144 HE2 -0.51 0.05 0.05 -0.04 6.85 6.40 2hsqA1 LEU 145 H 0.12 0.31 -0.09 -0.55 8.37 8.16 2hsqA1 LEU 145 HA 0.18 0.05 0.38 -0.75 4.35 4.21 2hsqA1 LEU 145 HB2 0.05 0.02 -0.02 -0.04 1.64 1.65 2hsqA1 LEU 145 HB3 0.05 -0.04 -0.00 -0.04 1.64 1.60 2hsqA1 LEU 145 HG 0.09 0.29 0.19 -0.04 1.64 2.18 2hsqA1 LEU 145 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 2hsqA1 LEU 145 HD23 0.12 -0.02 0.05 -0.04 0.89 1.00 2hsqA1 THR 146 H 0.02 0.19 -0.65 -0.55 8.28 7.29 2hsqA1 THR 146 HA -0.03 0.00 0.33 -0.75 4.39 3.94 2hsqA1 THR 146 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 2hsqA1 THR 146 HG23 0.02 0.13 -0.12 -0.04 1.22 1.20 2hsqA1 VAL 147 H -0.06 0.69 -0.58 -0.55 8.24 7.74 2hsqA1 VAL 147 HA -0.07 0.06 0.43 -0.75 4.13 3.81 2hsqA1 VAL 147 HB -0.33 0.24 0.24 -0.04 2.12 2.22 2hsqA1 VAL 147 HG13 -0.15 -0.04 -0.18 -0.04 0.97 0.56 2hsqA1 VAL 147 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.87 2hsqA1 ALA 148 H -0.08 0.55 -0.23 -0.55 8.40 8.09 2hsqA1 ALA 148 HA -0.67 0.00 0.42 -0.75 4.34 3.35 2hsqA1 ALA 148 HB3 -0.27 0.01 0.11 -0.04 1.41 1.22 2hsqA1 GLU 149 H -0.12 0.28 -0.36 -0.55 8.60 7.85 2hsqA1 GLU 149 HA -0.18 0.02 0.33 -0.75 4.29 3.71 2hsqA1 GLU 149 HB2 -0.07 0.20 0.07 -0.04 2.09 2.25 2hsqA1 GLU 149 HB3 -0.08 -0.05 0.18 -0.04 1.99 2.00 2hsqA1 GLU 149 HG2 -0.10 -0.08 0.03 -0.04 2.34 2.15 2hsqA1 GLU 149 HG3 -0.08 0.03 0.05 -0.04 2.34 2.30 2hsqA1 VAL 150 H -0.14 0.28 -1.19 -0.55 8.24 6.64 2hsqA1 VAL 150 HA -0.04 0.11 0.69 -0.75 4.13 4.13 2hsqA1 VAL 150 HB -0.02 -0.07 0.13 -0.04 2.12 2.12 2hsqA1 VAL 150 HG13 -0.05 0.04 -0.31 -0.04 0.97 0.61 2hsqA1 VAL 150 HG23 -0.03 0.07 -0.02 -0.04 0.95 0.92 2hsqA1 VAL 151 H -0.14 0.59 0.15 -0.55 8.24 8.30 2hsqA1 VAL 151 HA -0.01 0.03 0.80 -0.75 4.13 4.19 2hsqA1 VAL 151 HB -0.12 0.03 0.21 -0.04 2.12 2.20 2hsqA1 VAL 151 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 2hsqA1 VAL 151 HG23 -0.37 0.08 0.11 -0.04 0.95 0.73 2hsqA1 GLU 152 H 0.05 0.13 0.16 -0.55 8.60 8.39 2hsqA1 GLU 152 HA 0.26 0.20 0.75 -0.75 4.29 4.75 2hsqA1 GLU 152 HB2 0.04 -0.09 0.11 -0.04 2.09 2.11 2hsqA1 GLU 152 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 2hsqA1 GLU 152 HG2 0.05 0.09 -0.14 -0.04 2.34 2.29 2hsqA1 GLU 152 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 2hsqA1 THR 153 H 0.03 0.04 0.16 -0.55 8.28 7.96 2hsqA1 THR 153 HA -0.00 0.16 0.54 -0.75 4.39 4.34 2hsqA1 THR 153 HB 0.01 0.10 0.14 -0.04 4.32 4.53 2hsqA1 THR 153 HG23 0.02 0.03 0.14 -0.04 1.22 1.37 2hsqA1 MET 154 H -0.00 0.22 0.23 -0.55 8.47 8.37 2hsqA1 MET 154 HA 0.02 0.15 0.43 -0.75 4.52 4.36 2hsqA1 MET 154 HB2 -0.01 0.00 0.20 -0.04 2.15 2.30 2hsqA1 MET 154 HB3 0.01 0.01 -0.04 -0.04 2.03 1.97 2hsqA1 MET 154 HG2 -0.01 0.05 0.01 -0.04 2.63 2.63 2hsqA1 MET 154 HG3 -0.02 0.07 -0.01 -0.04 2.56 2.56 2hsqA1 MET 154 HE3 0.02 -0.02 -0.08 -0.04 2.10 1.98 2hsqA1 GLU 155 H 0.02 0.10 -0.10 -0.55 8.60 8.07 2hsqA1 GLU 155 HA 0.03 0.11 0.35 -0.75 4.29 4.02 2hsqA1 GLU 155 HB2 0.02 0.07 0.07 -0.04 2.09 2.20 2hsqA1 GLU 155 HB3 0.02 -0.00 0.10 -0.04 1.99 2.06 2hsqA1 GLU 155 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 2hsqA1 GLU 155 HG3 0.03 -0.07 -0.21 -0.04 2.34 2.05 2hsqA1 ASP 156 H 0.04 0.19 -0.53 -0.55 8.40 7.55 2hsqA1 ASP 156 HA 0.06 0.11 0.45 -0.75 4.63 4.50 2hsqA1 ASP 156 HB2 0.04 0.23 0.09 -0.04 2.71 3.03 2hsqA1 ASP 156 HB3 0.06 0.03 -0.03 -0.04 2.70 2.72 2hsqA1 LEU 157 H 0.05 0.39 -0.14 -0.55 8.37 8.13 2hsqA1 LEU 157 HA 0.09 0.00 0.39 -0.75 4.35 4.08 2hsqA1 LEU 157 HB2 0.04 0.06 0.10 -0.04 1.64 1.80 2hsqA1 LEU 157 HB3 0.05 0.26 0.16 -0.04 1.64 2.07 2hsqA1 LEU 157 HG 0.06 -0.00 -0.06 -0.04 1.64 1.59 2hsqA1 LEU 157 HD13 0.08 -0.03 0.16 -0.04 0.93 1.10 2hsqA1 LEU 157 HD23 0.05 0.04 -0.10 -0.04 0.89 0.83 2hsqA1 VAL 158 H 0.06 0.30 -0.74 -0.55 8.24 7.32 2hsqA1 VAL 158 HA 0.06 0.05 0.57 -0.75 4.13 4.05 2hsqA1 VAL 158 HB 0.04 -0.04 0.12 -0.04 2.12 2.20 2hsqA1 VAL 158 HG13 0.04 -0.01 0.04 -0.04 0.97 1.00 2hsqA1 VAL 158 HG23 0.04 0.06 -0.06 -0.04 0.95 0.94 2hsqA1 THR 159 H 0.11 0.83 -0.28 -0.55 8.28 8.39 2hsqA1 THR 159 HA 0.07 0.14 0.87 -0.75 4.39 4.71 2hsqA1 THR 159 HB 0.09 -0.02 0.10 -0.04 4.32 4.45 2hsqA1 THR 159 HG23 0.04 -0.00 -0.00 -0.04 1.22 1.22 2hsqA1 TYR 160 H 0.21 0.18 -0.07 -0.55 8.29 8.07 2hsqA1 TYR 160 HA 0.21 0.18 0.75 -0.75 4.56 4.94 2hsqA1 TYR 160 HB2 0.03 0.04 -0.04 -0.04 3.06 3.05 2hsqA1 TYR 160 HB3 0.05 0.04 0.14 -0.04 2.98 3.16 2hsqA1 TYR 160 HD2 -0.08 0.03 -0.16 -0.04 7.15 6.90 2hsqA1 TYR 160 HE2 -0.31 0.04 -0.11 -0.04 6.85 6.42 2hsqA1 THR 161 H 0.19 0.38 0.07 -0.55 8.28 8.38 2hsqA1 THR 161 HA 0.10 0.07 0.53 -0.75 4.39 4.33 2hsqA1 THR 161 HB 0.07 0.00 0.03 -0.04 4.32 4.39 2hsqA1 THR 161 HG23 0.16 0.04 0.11 -0.04 1.22 1.49 2hsqA1 LYS 162 H 0.05 0.22 -0.16 -0.55 8.42 7.98 2hsqA1 LYS 162 HA 0.00 0.04 0.30 -0.75 4.32 3.91 2hsqA1 LYS 162 HB2 0.02 0.04 -0.01 -0.04 1.87 1.88 2hsqA1 LYS 162 HB3 0.00 0.01 0.01 -0.04 1.79 1.78 2hsqA1 LYS 162 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 2hsqA1 LYS 162 HG3 0.03 -0.03 0.10 -0.04 1.46 1.51 2hsqA1 LYS 162 HD2 0.02 -0.06 0.06 -0.04 1.69 1.66 2hsqA1 LYS 162 HD3 0.03 0.16 0.14 -0.04 1.68 1.97 2hsqA1 LYS 162 HE2 0.02 -0.02 0.05 -0.04 2.99 3.00 2hsqA1 LYS 162 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 2hsqA1 ASN 163 H -0.02 -0.05 -1.32 -0.55 8.53 6.59 2hsqA1 ASN 163 HA -0.12 0.13 0.73 -0.75 4.76 4.75 2hsqA1 ASN 163 HB2 -0.04 0.09 0.04 -0.04 2.88 2.93 2hsqA1 ASN 163 HB3 -0.43 -0.03 -0.04 -0.04 2.79 2.25 2hsqA1 ASN 163 HD21 0.00 -0.06 0.01 -0.04 7.03 6.94 2hsqA1 ASN 163 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 2hsqA1 LEU 164 H -0.16 0.82 0.21 -0.55 8.37 8.69 2hsqA1 LEU 164 HA -0.21 -0.01 0.42 -0.75 4.35 3.80 2hsqA1 LEU 164 HB2 -0.32 0.01 0.14 -0.04 1.64 1.42 2hsqA1 LEU 164 HB3 -0.10 -0.00 0.21 -0.04 1.64 1.70 2hsqA1 LEU 164 HG 0.04 0.00 -0.12 -0.04 1.64 1.52 2hsqA1 LEU 164 HD13 0.02 -0.02 0.11 -0.04 0.93 0.99 2hsqA1 LEU 164 HD23 0.19 -0.01 -0.02 -0.04 0.89 1.01 2hsqA1 GLY 165 H -0.04 0.75 -0.06 -0.55 8.43 8.54 2hsqA1 GLY 165 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2hsqA1 GLY 165 HA3 -0.01 0.09 0.26 -0.51 4.01 3.83 2hsqA1 PRO 166 HA -0.03 -0.03 0.38 -0.51 4.44 4.26 2hsqA1 PRO 166 HB2 -0.07 0.10 0.04 -0.04 2.28 2.30 2hsqA1 PRO 166 HB3 -0.04 -0.04 0.09 -0.04 2.02 2.00 2hsqA1 PRO 166 HG2 -0.05 0.32 0.18 -0.04 2.03 2.44 2hsqA1 PRO 166 HG3 -0.03 -0.06 0.10 -0.04 2.03 2.00 2hsqA1 PRO 166 HD2 -0.06 0.14 -0.47 -0.04 3.68 3.26 2hsqA1 PRO 166 HD3 -0.02 0.01 0.04 -0.04 3.65 3.64 2hsqA1 GLY 167 H -0.09 0.44 -0.47 -0.55 8.43 7.76 2hsqA1 GLY 167 HA2 -0.07 -0.02 0.43 -0.51 4.01 3.84 2hsqA1 GLY 167 HA3 -0.10 0.09 0.31 -0.51 4.01 3.81 2hsqA1 MET 168 H -0.04 0.67 0.10 -0.55 8.47 8.66 2hsqA1 MET 168 HA -0.01 -0.01 0.43 -0.75 4.52 4.18 2hsqA1 MET 168 HB2 -0.00 0.10 0.17 -0.04 2.15 2.38 2hsqA1 MET 168 HB3 -0.00 0.02 0.03 -0.04 2.03 2.04 2hsqA1 MET 168 HG2 0.01 0.01 -0.04 -0.04 2.63 2.57 2hsqA1 MET 168 HG3 0.00 -0.04 0.02 -0.04 2.56 2.50 2hsqA1 MET 168 HE3 0.02 0.04 -0.07 -0.04 2.10 2.04 2hsqA1 THR 169 H -0.02 0.48 -0.27 -0.55 8.28 7.92 2hsqA1 THR 169 HA -0.01 0.02 0.40 -0.75 4.39 4.05 2hsqA1 THR 169 HB -0.02 0.21 0.22 -0.04 4.32 4.69 2hsqA1 THR 169 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 2hsqA1 LYS 170 H -0.02 0.61 0.03 -0.55 8.42 8.49 2hsqA1 LYS 170 HA -0.01 -0.02 0.51 -0.75 4.32 4.04 2hsqA1 LYS 170 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 2hsqA1 LYS 170 HB3 -0.03 0.18 0.21 -0.04 1.79 2.11 2hsqA1 LYS 170 HG2 -0.02 0.05 -0.41 -0.04 1.46 1.04 2hsqA1 LYS 170 HG3 -0.02 -0.09 0.00 -0.04 1.46 1.32 2hsqA1 LYS 170 HD2 -0.03 0.05 0.01 -0.04 1.69 1.68 2hsqA1 LYS 170 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2hsqA1 LYS 170 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 2hsqA1 LYS 170 HE3 -0.03 0.03 0.01 -0.04 2.99 2.97 2hsqA1 MET 171 H -0.02 0.57 -0.24 -0.55 8.47 8.24 2hsqA1 MET 171 HA -0.01 -0.02 0.42 -0.75 4.52 4.16 2hsqA1 MET 171 HB2 -0.01 -0.07 0.03 -0.04 2.15 2.06 2hsqA1 MET 171 HB3 -0.01 0.25 0.19 -0.04 2.03 2.42 2hsqA1 MET 171 HG2 -0.00 -0.02 0.01 -0.04 2.63 2.57 2hsqA1 MET 171 HG3 -0.00 0.03 -0.21 -0.04 2.56 2.34 2hsqA1 MET 171 HE3 0.00 -0.01 0.10 -0.04 2.10 2.15 2hsqA1 ALA 172 H -0.01 0.28 -0.83 -0.55 8.40 7.29 2hsqA1 ALA 172 HA 0.00 0.12 0.85 -0.75 4.34 4.56 2hsqA1 ALA 172 HB3 -0.00 0.05 0.11 -0.04 1.41 1.53 2hsqA1 LYS 173 H -0.00 0.47 0.20 -0.55 8.42 8.53 2hsqA1 LYS 173 HA -0.00 0.03 0.43 -0.75 4.32 4.03 2hsqA1 LYS 173 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 2hsqA1 LYS 173 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.81 2hsqA1 LYS 173 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 2hsqA1 LYS 173 HG3 -0.01 0.32 0.19 -0.04 1.46 1.92 2hsqA1 LYS 173 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2hsqA1 LYS 173 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 2hsqA1 LYS 173 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 2hsqA1 LYS 173 HE3 -0.01 -0.02 -0.18 -0.04 2.99 2.74 2hsqA1 MET 174 H -0.01 0.51 -0.12 -0.55 8.47 8.30 2hsqA1 MET 174 HA -0.00 0.01 0.37 -0.75 4.52 4.14 2hsqA1 MET 174 HB2 -0.01 0.05 0.03 -0.04 2.15 2.17 2hsqA1 MET 174 HB3 -0.01 -0.05 -0.01 -0.04 2.03 1.93 2hsqA1 MET 174 HG2 -0.01 -0.08 0.04 -0.04 2.63 2.54 2hsqA1 MET 174 HG3 -0.01 0.53 0.17 -0.04 2.56 3.21 2hsqA1 MET 174 HE3 -0.02 -0.02 -0.05 -0.04 2.10 1.98 2hsqA1 ILE 175 H -0.00 0.25 -0.36 -0.55 8.25 7.59 2hsqA1 ILE 175 HA -0.00 -0.02 0.41 -0.75 4.18 3.82 2hsqA1 ILE 175 HB 0.00 0.15 0.19 -0.04 1.89 2.19 2hsqA1 ILE 175 HG12 -0.00 -0.13 0.03 -0.04 1.49 1.35 2hsqA1 ILE 175 HG13 0.00 0.35 0.20 -0.04 1.21 1.72 2hsqA1 ILE 175 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 2hsqA1 ILE 175 HD13 0.00 -0.02 0.07 -0.04 0.88 0.89 2hsqA1 ASP 176 H 0.00 0.62 -0.16 -0.55 8.40 8.31 2hsqA1 ASP 176 HA 0.00 -0.02 0.35 -0.75 4.63 4.21 2hsqA1 ASP 176 HB2 0.00 0.04 0.10 -0.04 2.71 2.82 2hsqA1 ASP 176 HB3 0.00 0.12 0.17 -0.04 2.70 2.95 2hsqA1 GLU 177 H 0.00 0.52 -0.15 -0.55 8.60 8.43 2hsqA1 GLU 177 HA 0.00 0.01 0.45 -0.75 4.29 4.00 2hsqA1 GLU 177 HB2 0.00 0.11 0.15 -0.04 2.09 2.31 2hsqA1 GLU 177 HB3 0.01 -0.08 0.03 -0.04 1.99 1.90 2hsqA1 GLU 177 HG2 0.00 0.28 0.10 -0.04 2.34 2.68 2hsqA1 GLU 177 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 2hsqA1 ARG 178 H -0.00 0.59 -0.05 -0.55 8.46 8.45 2hsqA1 ARG 178 HA -0.01 0.00 0.38 -0.75 4.34 3.96 2hsqA1 ARG 178 HB2 -0.00 0.17 0.19 -0.04 1.90 2.22 2hsqA1 ARG 178 HB3 -0.00 0.01 0.01 -0.04 1.80 1.77 2hsqA1 ARG 178 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.61 2hsqA1 ARG 178 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.59 2hsqA1 ARG 178 HD2 -0.01 0.00 0.10 -0.04 3.22 3.27 2hsqA1 ARG 178 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.13 2hsqA1 GLN 179 H 0.01 0.62 -0.06 -0.55 8.47 8.49 2hsqA1 GLN 179 HA 0.02 -0.06 0.37 -0.75 4.36 3.93 2hsqA1 GLN 179 HB2 0.02 -0.06 0.09 -0.04 2.15 2.15 2hsqA1 GLN 179 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 2hsqA1 GLN 179 HG2 0.01 -0.09 0.06 -0.04 2.40 2.33 2hsqA1 GLN 179 HG3 0.01 0.30 0.12 -0.04 2.39 2.77 2hsqA1 GLN 179 HE21 0.00 -0.10 -0.00 -0.04 6.97 6.84 2hsqA1 GLN 179 HE22 0.00 0.04 0.10 -0.04 7.69 7.79 2hsqA1 GLN 180 H 0.00 0.36 -0.38 -0.55 8.47 7.90 2hsqA1 GLN 180 HA 0.00 0.00 0.43 -0.75 4.36 4.04 2hsqA1 GLN 180 HB2 0.00 0.25 0.24 -0.04 2.15 2.61 2hsqA1 GLN 180 HB3 0.00 -0.09 0.01 -0.04 2.02 1.90 2hsqA1 GLN 180 HG2 0.00 -0.06 0.05 -0.04 2.40 2.34 2hsqA1 GLN 180 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 2hsqA1 GLN 180 HE21 0.00 -0.07 -0.05 -0.04 6.97 6.82 2hsqA1 GLN 180 HE22 0.00 -0.04 0.00 -0.04 7.69 7.61 2hsqA1 GLU 181 H -0.00 0.43 -0.03 -0.55 8.60 8.45 2hsqA1 GLU 181 HA -0.00 -0.08 0.56 -0.75 4.29 4.01 2hsqA1 GLU 181 HB2 -0.02 0.20 0.19 -0.04 2.09 2.42 2hsqA1 GLU 181 HB3 -0.03 -0.24 0.12 -0.04 1.99 1.81 2hsqA1 GLU 181 HG2 0.00 0.19 0.05 -0.04 2.34 2.54 2hsqA1 GLU 181 HG3 0.00 -0.02 0.00 -0.04 2.34 2.28 2hsqA1 LEU 182 H 0.01 0.41 -0.16 -0.55 8.37 8.08 2hsqA1 LEU 182 HA 0.02 -0.02 0.45 -0.75 4.35 4.05 2hsqA1 LEU 182 HB2 0.04 0.27 0.16 -0.04 1.64 2.07 2hsqA1 LEU 182 HB3 0.10 -0.22 0.07 -0.04 1.64 1.55 2hsqA1 LEU 182 HG 0.12 -0.08 -0.00 -0.04 1.64 1.63 2hsqA1 LEU 182 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2hsqA1 LEU 182 HD23 0.03 0.03 -0.24 -0.04 0.89 0.67 2hsqA1 THR 183 H 0.13 0.11 0.22 -0.55 8.28 8.19 2hsqA1 THR 183 HA -0.00 0.26 0.90 -0.75 4.39 4.80 2hsqA1 THR 183 HB -0.02 -0.06 0.18 -0.04 4.32 4.39 2hsqA1 THR 183 HG23 0.00 0.01 -0.14 -0.04 1.22 1.06 2hsqA1 HIS 184 H 0.12 0.14 -0.09 -0.55 8.41 8.04 2hsqA1 HIS 184 HA -0.12 0.23 0.97 -0.75 4.63 4.96 2hsqA1 HIS 184 HB2 -0.42 -0.00 0.10 -0.04 3.26 2.90 2hsqA1 HIS 184 HB3 -0.61 -0.17 0.02 -0.04 3.20 2.40 2hsqA1 HIS 184 HD2 -0.17 -0.06 0.04 -0.04 6.97 6.74 2hsqA1 HIS 184 HE1 0.04 0.05 0.00 -0.04 7.75 7.80 2hsqA1 GLN 185 H -0.11 0.24 0.13 -0.55 8.47 8.18 2hsqA1 GLN 185 HA -0.02 0.14 0.39 -0.75 4.36 4.11 2hsqA1 GLN 185 HB2 -0.03 0.04 0.03 -0.04 2.15 2.15 2hsqA1 GLN 185 HB3 -0.05 0.08 0.11 -0.04 2.02 2.12 2hsqA1 GLN 185 HG2 -0.04 -0.07 0.05 -0.04 2.40 2.29 2hsqA1 GLN 185 HG3 -0.04 0.07 0.03 -0.04 2.39 2.41 2hsqA1 GLN 185 HE21 -0.14 0.07 0.08 -0.04 6.97 6.95 2hsqA1 GLN 185 HE22 -0.08 0.04 0.06 -0.04 7.69 7.67 2hsqA1 GLU 186 H -0.07 0.10 -0.08 -0.55 8.60 8.00 2hsqA1 GLU 186 HA 0.01 0.07 0.36 -0.75 4.29 3.97 2hsqA1 GLU 186 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.10 2hsqA1 GLU 186 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 2hsqA1 GLU 186 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 2hsqA1 GLU 186 HG3 0.05 0.05 -0.00 -0.04 2.34 2.40 2hsqA1 HIS 187 H -0.23 0.06 -0.25 -0.55 8.41 7.44 2hsqA1 HIS 187 HA 0.01 0.07 0.36 -0.75 4.63 4.32 2hsqA1 HIS 187 HB2 0.04 0.03 0.09 -0.04 3.26 3.38 2hsqA1 HIS 187 HB3 0.01 0.06 -0.02 -0.04 3.20 3.21 2hsqA1 HIS 187 HD2 0.00 -0.03 -0.10 -0.04 6.97 6.80 2hsqA1 HIS 187 HE1 -0.36 0.06 -0.01 -0.04 7.75 7.39 2hsqA1 ARG 188 H 0.08 0.48 -0.06 -0.55 8.46 8.41 2hsqA1 ARG 188 HA 0.05 0.01 0.39 -0.75 4.34 4.04 2hsqA1 ARG 188 HB2 0.03 0.11 0.15 -0.04 1.90 2.15 2hsqA1 ARG 188 HB3 0.02 -0.03 -0.00 -0.04 1.80 1.74 2hsqA1 ARG 188 HG2 0.02 -0.16 0.08 -0.04 1.67 1.57 2hsqA1 ARG 188 HG3 0.03 0.19 0.15 -0.04 1.67 1.99 2hsqA1 ARG 188 HD2 0.00 -0.11 -0.06 -0.04 3.22 3.02 2hsqA1 ARG 188 HD3 0.00 0.14 -0.05 -0.04 3.22 3.27 2hsqA1 VAL 189 H 0.03 0.54 -0.26 -0.55 8.24 8.00 2hsqA1 VAL 189 HA 0.02 0.02 0.54 -0.75 4.13 3.95 2hsqA1 VAL 189 HB 0.02 0.17 0.20 -0.04 2.12 2.47 2hsqA1 VAL 189 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.86 2hsqA1 VAL 189 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2hsqA1 MET 190 H 0.04 0.47 0.15 -0.55 8.47 8.58 2hsqA1 MET 190 HA 0.02 -0.04 0.32 -0.75 4.52 4.06 2hsqA1 MET 190 HB2 0.02 -0.03 0.13 -0.04 2.15 2.23 2hsqA1 MET 190 HB3 0.04 -0.02 0.16 -0.04 2.03 2.17 2hsqA1 MET 190 HG2 0.08 0.16 0.10 -0.04 2.63 2.93 2hsqA1 MET 190 HG3 0.04 0.02 -0.25 -0.04 2.56 2.33 2hsqA1 MET 190 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 2hsqA1 LEU 191 H 0.04 0.24 -1.07 -0.55 8.37 7.03 2hsqA1 LEU 191 HA 0.01 0.08 0.70 -0.75 4.35 4.39 2hsqA1 LEU 191 HB2 0.04 0.45 0.05 -0.04 1.64 2.14 2hsqA1 LEU 191 HB3 0.02 0.02 0.00 -0.04 1.64 1.64 2hsqA1 LEU 191 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 2hsqA1 LEU 191 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2hsqA1 LEU 191 HD23 0.00 0.00 0.12 -0.04 0.89 0.98 2hsqA1 VAL 192 H 0.02 0.54 0.21 -0.55 8.24 8.46 2hsqA1 VAL 192 HA 0.01 0.08 0.64 -0.75 4.13 4.10 2hsqA1 VAL 192 HB 0.01 -0.03 0.27 -0.04 2.12 2.33 2hsqA1 VAL 192 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.83 2hsqA1 VAL 192 HG23 0.01 0.16 0.14 -0.04 0.95 1.22 2hsqA1 ASN 193 H 0.01 0.43 0.15 -0.55 8.53 8.58 2hsqA1 ASN 193 HA 0.01 0.02 0.35 -0.75 4.76 4.39 2hsqA1 ASN 193 HB2 0.01 0.04 -0.07 -0.04 2.88 2.82 2hsqA1 ASN 193 HB3 0.01 -0.02 0.07 -0.04 2.79 2.81 2hsqA1 ASN 193 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 2hsqA1 ASN 193 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2hsqA1 SER 194 H 0.01 0.17 -0.94 -0.55 8.46 7.16 2hsqA1 SER 194 HA 0.01 0.03 0.49 -0.75 4.49 4.26 2hsqA1 SER 194 HB2 0.01 0.17 0.02 -0.04 3.95 4.11 2hsqA1 SER 194 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 2hsqA1 MET 195 H 0.01 0.47 0.03 -0.55 8.47 8.43 2hsqA1 MET 195 HA 0.01 -0.02 0.36 -0.75 4.52 4.12 2hsqA1 MET 195 HB2 0.01 0.04 0.21 -0.04 2.15 2.37 2hsqA1 MET 195 HB3 0.01 0.10 0.17 -0.04 2.03 2.26 2hsqA1 MET 195 HG2 0.00 0.00 0.12 -0.04 2.63 2.71 2hsqA1 MET 195 HG3 0.01 -0.04 -0.00 -0.04 2.56 2.48 2hsqA1 MET 195 HE3 0.00 0.10 -0.13 -0.04 2.10 2.03 2hsqA1 ASN 196 H 0.01 0.22 -1.03 -0.55 8.53 7.18 2hsqA1 ASN 196 HA 0.01 0.03 0.42 -0.75 4.76 4.47 2hsqA1 ASN 196 HB2 0.01 0.10 0.12 -0.04 2.88 3.07 2hsqA1 ASN 196 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 2hsqA1 ASN 196 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 2hsqA1 ASN 196 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 2hsqA1 THR 197 H 0.01 0.47 0.10 -0.55 8.28 8.31 2hsqA1 THR 197 HA 0.01 -0.03 0.42 -0.75 4.39 4.04 2hsqA1 THR 197 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 2hsqA1 THR 197 HG23 0.01 0.05 0.13 -0.04 1.22 1.37 2hsqA1 VAL 198 H 0.01 0.42 -0.35 -0.55 8.24 7.77 2hsqA1 VAL 198 HA 0.02 -0.03 0.33 -0.75 4.13 3.69 2hsqA1 VAL 198 HB 0.01 0.07 0.04 -0.04 2.12 2.20 2hsqA1 VAL 198 HG13 0.01 0.09 -0.15 -0.04 0.97 0.88 2hsqA1 VAL 198 HG23 0.01 -0.02 0.03 -0.04 0.95 0.94 2hsqA1 LYS 199 H 0.01 0.50 -0.33 -0.55 8.42 8.05 2hsqA1 LYS 199 HA 0.02 0.02 0.50 -0.75 4.32 4.10 2hsqA1 LYS 199 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 2hsqA1 LYS 199 HB3 0.01 -0.09 0.08 -0.04 1.79 1.75 2hsqA1 LYS 199 HG2 0.01 -0.10 0.06 -0.04 1.46 1.38 2hsqA1 LYS 199 HG3 0.01 0.19 0.22 -0.04 1.46 1.84 2hsqA1 LYS 199 HD2 0.01 -0.04 0.33 -0.04 1.69 1.95 2hsqA1 LYS 199 HD3 0.01 -0.06 0.15 -0.04 1.68 1.74 2hsqA1 LYS 199 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 2hsqA1 LYS 199 HE3 0.01 0.00 -0.04 -0.04 2.99 2.91 2hsqA1 GLU 200 H 0.02 0.38 -0.02 -0.55 8.60 8.43 2hsqA1 GLU 200 HA 0.02 0.05 0.51 -0.75 4.29 4.11 2hsqA1 GLU 200 HB2 0.02 -0.01 -0.00 -0.04 2.09 2.06 2hsqA1 GLU 200 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 2hsqA1 GLU 200 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2hsqA1 GLU 200 HG3 0.02 0.11 0.25 -0.04 2.34 2.68 2hsqA1 LEU 201 H 0.02 0.80 -0.01 -0.55 8.37 8.64 2hsqA1 LEU 201 HA 0.03 -0.02 0.42 -0.75 4.35 4.03 2hsqA1 LEU 201 HB2 0.02 0.09 0.02 -0.04 1.64 1.73 2hsqA1 LEU 201 HB3 0.03 -0.09 0.13 -0.04 1.64 1.68 2hsqA1 LEU 201 HG 0.02 0.12 -0.18 -0.04 1.64 1.55 2hsqA1 LEU 201 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 2hsqA1 LEU 201 HD23 0.03 -0.06 -0.02 -0.04 0.89 0.79 2hsqA1 LEU 202 H 0.03 0.34 -0.87 -0.55 8.37 7.32 2hsqA1 LEU 202 HA 0.05 0.01 0.55 -0.75 4.35 4.21 2hsqA1 LEU 202 HB2 0.03 0.15 0.16 -0.04 1.64 1.94 2hsqA1 LEU 202 HB3 0.03 0.24 0.19 -0.04 1.64 2.06 2hsqA1 LEU 202 HG 0.04 -0.03 -0.10 -0.04 1.64 1.51 2hsqA1 LEU 202 HD13 0.08 -0.05 0.01 -0.04 0.93 0.93 2hsqA1 LEU 202 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 2hsqA1 PRO 203 HA 0.04 0.02 0.41 -0.51 4.44 4.40 2hsqA1 PRO 203 HB2 0.02 -0.00 0.05 -0.04 2.28 2.30 2hsqA1 PRO 203 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 2hsqA1 PRO 203 HG2 0.02 0.20 0.14 -0.04 2.03 2.35 2hsqA1 PRO 203 HG3 0.02 -0.01 0.13 -0.04 2.03 2.13 2hsqA1 PRO 203 HD2 0.03 -0.01 -0.06 -0.04 3.68 3.59 2hsqA1 PRO 203 HD3 0.03 0.16 0.23 -0.04 3.65 4.03 2hsqA1 VAL 204 H 0.03 0.17 -0.95 -0.55 8.24 6.95 2hsqA1 VAL 204 HA 0.03 0.12 0.68 -0.75 4.13 4.21 2hsqA1 VAL 204 HB 0.03 0.07 0.12 -0.04 2.12 2.30 2hsqA1 VAL 204 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.87 2hsqA1 VAL 204 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 2hsqA1 LEU 205 H 0.04 0.59 0.15 -0.55 8.37 8.60 2hsqA1 LEU 205 HA 0.02 0.02 0.45 -0.75 4.35 4.09 2hsqA1 LEU 205 HB2 0.03 -0.03 0.15 -0.04 1.64 1.74 2hsqA1 LEU 205 HB3 0.04 0.26 0.25 -0.04 1.64 2.15 2hsqA1 LEU 205 HG -0.00 -0.08 -0.16 -0.04 1.64 1.35 2hsqA1 LEU 205 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 2hsqA1 LEU 205 HD23 0.12 0.03 -0.14 -0.04 0.89 0.86 2hsqA1 ILE 206 H 0.05 0.49 -0.39 -0.55 8.25 7.86 2hsqA1 ILE 206 HA 0.06 0.01 0.41 -0.75 4.18 3.91 2hsqA1 ILE 206 HB 0.07 0.36 0.11 -0.04 1.89 2.39 2hsqA1 ILE 206 HG12 0.12 0.00 0.01 -0.04 1.49 1.59 2hsqA1 ILE 206 HG13 0.09 -0.02 0.03 -0.04 1.21 1.27 2hsqA1 ILE 206 HG23 0.05 0.03 -0.19 -0.04 0.93 0.78 2hsqA1 ILE 206 HD13 0.14 -0.03 0.09 -0.04 0.88 1.04 2hsqA1 SER 207 H 0.03 0.54 -0.47 -0.55 8.46 8.01 2hsqA1 SER 207 HA 0.03 0.06 0.67 -0.75 4.49 4.50 2hsqA1 SER 207 HB2 0.03 0.16 0.26 -0.04 3.95 4.35 2hsqA1 SER 207 HB3 0.03 -0.08 0.06 -0.04 3.93 3.89 2hsqA1 ALA 208 H 0.02 0.55 0.12 -0.55 8.40 8.54 2hsqA1 ALA 208 HA 0.04 0.00 0.37 -0.75 4.34 4.00 2hsqA1 ALA 208 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 2hsqA1 MET 209 H 0.01 0.35 -0.65 -0.55 8.47 7.63 2hsqA1 MET 209 HA -0.02 0.06 0.51 -0.75 4.52 4.32 2hsqA1 MET 209 HB2 -0.01 0.12 0.10 -0.04 2.15 2.33 2hsqA1 MET 209 HB3 -0.05 -0.05 0.03 -0.04 2.03 1.91 2hsqA1 MET 209 HG2 -0.16 -0.07 0.02 -0.04 2.63 2.38 2hsqA1 MET 209 HG3 -0.06 0.46 0.06 -0.04 2.56 2.97 2hsqA1 MET 209 HE3 -0.23 -0.00 0.03 -0.04 2.10 1.85 2hsqA1 LYS 210 H 0.05 0.34 -0.09 -0.55 8.42 8.17 2hsqA1 LYS 210 HA 0.06 0.03 0.59 -0.75 4.32 4.25 2hsqA1 LYS 210 HB2 0.04 0.09 0.20 -0.04 1.87 2.16 2hsqA1 LYS 210 HB3 0.04 0.05 0.19 -0.04 1.79 2.03 2hsqA1 LYS 210 HG2 0.02 -0.07 0.06 -0.04 1.46 1.44 2hsqA1 LYS 210 HG3 0.03 -0.01 0.04 -0.04 1.46 1.47 2hsqA1 LYS 210 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 2hsqA1 LYS 210 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.53 2hsqA1 LYS 210 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2hsqA1 LYS 210 HE3 0.02 0.02 -0.00 -0.04 2.99 3.00 2hsqA1 ILE 211 H 0.06 1.06 0.08 -0.55 8.25 8.91 2hsqA1 ILE 211 HA 0.03 0.02 0.39 -0.75 4.18 3.86 2hsqA1 ILE 211 HB 0.05 0.14 -0.01 -0.04 1.89 2.03 2hsqA1 ILE 211 HG12 0.02 -0.00 -0.03 -0.04 1.49 1.44 2hsqA1 ILE 211 HG13 0.02 -0.01 -0.02 -0.04 1.21 1.16 2hsqA1 ILE 211 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 2hsqA1 ILE 211 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 2hsqA1 PHE 212 H 0.22 0.36 -0.50 -0.55 8.34 7.87 2hsqA1 PHE 212 HA -0.01 0.01 0.62 -0.75 4.62 4.48 2hsqA1 PHE 212 HB2 -0.02 -0.12 -0.03 -0.04 3.15 2.95 2hsqA1 PHE 212 HB3 -0.02 0.36 0.19 -0.04 3.06 3.55 2hsqA1 PHE 212 HD2 -0.03 0.07 0.07 -0.04 7.28 7.35 2hsqA1 PHE 212 HE2 -0.03 0.13 0.08 -0.04 7.38 7.52 2hsqA1 PHE 212 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.17 2hsqA1 VAL 213 H 0.18 0.45 -0.09 -0.55 8.24 8.23 2hsqA1 VAL 213 HA -0.51 0.10 0.46 -0.75 4.13 3.42 2hsqA1 VAL 213 HB 0.14 0.21 0.17 -0.04 2.12 2.60 2hsqA1 VAL 213 HG13 0.02 0.01 0.07 -0.04 0.97 1.02 2hsqA1 VAL 213 HG23 -0.02 0.10 -0.05 -0.04 0.95 0.94 2hsqA1 THR 214 H -0.07 0.25 -0.61 -0.55 8.28 7.29 2hsqA1 THR 214 HA -0.08 0.14 0.88 -0.75 4.39 4.58 2hsqA1 THR 214 HB -0.03 -0.04 0.03 -0.04 4.32 4.24 2hsqA1 THR 214 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.09 2hsqA1 THR 215 H -0.12 0.21 -0.16 -0.55 8.28 7.66 2hsqA1 THR 215 HA -0.05 0.05 0.62 -0.75 4.39 4.26 2hsqA1 THR 215 HB -0.03 0.21 0.36 -0.04 4.32 4.82 2hsqA1 THR 215 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.03 2hsqA1 LYS 216 H -0.31 0.54 0.05 -0.55 8.42 8.16 2hsqA1 LYS 216 HA -0.11 0.10 0.46 -0.75 4.32 4.01 2hsqA1 LYS 216 HB2 -0.19 -0.03 0.03 -0.04 1.87 1.63 2hsqA1 LYS 216 HB3 -0.28 -0.09 0.11 -0.04 1.79 1.49 2hsqA1 LYS 216 HG2 -0.74 -0.06 0.00 -0.04 1.46 0.62 2hsqA1 LYS 216 HG3 -0.91 0.57 0.20 -0.04 1.46 1.27 2hsqA1 LYS 216 HD2 -0.33 0.23 0.08 -0.04 1.69 1.62 2hsqA1 LYS 216 HD3 -0.24 -0.42 -0.24 -0.04 1.68 0.74 2hsqA1 LYS 216 HE2 -0.15 -0.02 -0.63 -0.04 2.99 2.15 2hsqA1 LYS 216 HE3 -0.17 -0.06 -0.11 -0.04 2.99 2.61 2hsqA1 ASN 217 H -0.14 0.05 -0.77 -0.55 8.53 7.13 2hsqA1 ASN 217 HA -0.07 0.03 0.42 -0.75 4.76 4.39 2hsqA1 ASN 217 HB2 -0.07 -0.03 0.12 -0.04 2.88 2.85 2hsqA1 ASN 217 HB3 -0.08 0.06 0.06 -0.04 2.79 2.79 2hsqA1 ASN 217 HD21 -0.03 -0.09 -0.04 -0.04 7.03 6.82 2hsqA1 ASN 217 HD22 -0.04 0.18 0.04 -0.04 7.74 7.88 2hsqA1 SER 218 H -0.06 0.37 -0.54 -0.55 8.46 7.68 2hsqA1 SER 218 HA -0.03 0.16 0.88 -0.75 4.49 4.74 2hsqA1 SER 218 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 2hsqA1 SER 218 HB3 -0.02 -0.09 0.14 -0.04 3.93 3.91 2hsqA1 LYS 219 H -0.02 0.13 0.13 -0.55 8.42 8.10 2hsqA1 LYS 219 HA -0.02 0.10 0.33 -0.75 4.32 3.97 2hsqA1 LYS 219 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 2hsqA1 LYS 219 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.84 2hsqA1 LYS 219 HG2 -0.01 -0.02 0.12 -0.04 1.46 1.51 2hsqA1 LYS 219 HG3 -0.01 0.00 0.03 -0.04 1.46 1.45 2hsqA1 LYS 219 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 2hsqA1 LYS 219 HD3 -0.01 0.02 -0.32 -0.04 1.68 1.33 2hsqA1 LYS 219 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 2hsqA1 LYS 219 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.96 2hsqA1 ASN 220 H -0.02 -0.05 -0.75 -0.55 8.53 7.17 2hsqA1 ASN 220 HA -0.01 -0.05 0.30 -0.75 4.76 4.24 2hsqA1 ASN 220 HB2 -0.02 -0.07 0.09 -0.04 2.88 2.84 2hsqA1 ASN 220 HB3 -0.02 0.11 0.17 -0.04 2.79 3.01 2hsqA1 ASN 220 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.95 2hsqA1 ASN 220 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 2hsqA1 GLN 221 H -0.01 0.09 0.39 -0.55 8.47 8.40 2hsqA1 GLN 221 HA -0.00 0.02 0.55 -0.75 4.36 4.18 2hsqA1 GLN 221 HB2 -0.00 -0.03 0.13 -0.04 2.15 2.20 2hsqA1 GLN 221 HB3 -0.00 -0.11 0.13 -0.04 2.02 2.01 2hsqA1 GLN 221 HG2 -0.01 0.17 0.23 -0.04 2.40 2.76 2hsqA1 GLN 221 HG3 -0.00 -0.07 0.10 -0.04 2.39 2.37 2hsqA1 GLN 221 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.88 2hsqA1 GLN 221 HE22 -0.01 -0.01 0.14 -0.04 7.69 7.77 2hsqA1 GLY 222 H 0.01 0.02 0.26 -0.55 8.43 8.17 2hsqA1 GLY 222 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 2hsqA1 GLY 222 HA3 0.01 0.29 0.90 -0.51 4.01 4.69 2hsqA1 ILE 223 H 0.03 0.13 0.18 -0.55 8.25 8.04 2hsqA1 ILE 223 HA 0.08 0.16 0.37 -0.75 4.18 4.02 2hsqA1 ILE 223 HB 0.18 -0.01 0.06 -0.04 1.89 2.07 2hsqA1 ILE 223 HG12 0.03 -0.10 0.20 -0.04 1.49 1.57 2hsqA1 ILE 223 HG13 0.05 -0.04 0.04 -0.04 1.21 1.22 2hsqA1 ILE 223 HG23 0.03 0.07 0.04 -0.04 0.93 1.03 2hsqA1 ILE 223 HD13 0.04 0.05 0.04 -0.04 0.88 0.96 2hsqA1 GLU 224 H 0.03 0.01 -0.67 -0.55 8.60 7.42 2hsqA1 GLU 224 HA 0.02 0.07 0.50 -0.75 4.29 4.14 2hsqA1 GLU 224 HB2 0.02 0.02 0.09 -0.04 2.09 2.17 2hsqA1 GLU 224 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 2hsqA1 GLU 224 HG2 0.00 -0.03 -0.12 -0.04 2.34 2.15 2hsqA1 GLU 224 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2hsqA1 GLU 225 H 0.01 0.27 0.02 -0.55 8.60 8.35 2hsqA1 GLU 225 HA -0.02 0.03 0.35 -0.75 4.29 3.90 2hsqA1 GLU 225 HB2 -0.00 0.10 0.17 -0.04 2.09 2.31 2hsqA1 GLU 225 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 2hsqA1 GLU 225 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 2hsqA1 GLU 225 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 2hsqA1 ALA 226 H 0.04 0.03 -0.94 -0.55 8.40 6.99 2hsqA1 ALA 226 HA 0.03 0.15 0.78 -0.75 4.34 4.55 2hsqA1 ALA 226 HB3 0.10 0.00 -0.01 -0.04 1.41 1.47 2hsqA1 LEU 227 H 0.07 1.45 0.38 -0.55 8.37 9.73 2hsqA1 LEU 227 HA -0.15 0.07 0.53 -0.75 4.35 4.04 2hsqA1 LEU 227 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 2hsqA1 LEU 227 HB3 0.02 -0.01 0.22 -0.04 1.64 1.83 2hsqA1 LEU 227 HG -0.19 -0.06 0.00 -0.04 1.64 1.36 2hsqA1 LEU 227 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.82 2hsqA1 LEU 227 HD23 -0.03 0.00 -0.26 -0.04 0.89 0.56 2hsqA1 LYS 228 H 0.00 0.70 0.19 -0.55 8.42 8.76 2hsqA1 LYS 228 HA 0.02 -0.02 0.36 -0.75 4.32 3.93 2hsqA1 LYS 228 HB2 -0.01 0.27 0.08 -0.04 1.87 2.16 2hsqA1 LYS 228 HB3 -0.01 -0.02 -0.08 -0.04 1.79 1.63 2hsqA1 LYS 228 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2hsqA1 LYS 228 HG3 0.01 -0.06 0.09 -0.04 1.46 1.45 2hsqA1 LYS 228 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2hsqA1 LYS 228 HD3 -0.00 -0.09 -0.07 -0.04 1.68 1.49 2hsqA1 LYS 228 HE2 -0.04 0.05 -0.11 -0.04 2.99 2.85 2hsqA1 LYS 228 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.84 2hsqA1 ASN 229 H -0.01 0.23 -0.59 -0.55 8.53 7.61 2hsqA1 ASN 229 HA -0.02 -0.01 0.31 -0.75 4.76 4.29 2hsqA1 ASN 229 HB2 -0.01 0.23 0.09 -0.04 2.88 3.14 2hsqA1 ASN 229 HB3 0.00 0.04 -0.01 -0.04 2.79 2.78 2hsqA1 ASN 229 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.98 2hsqA1 ASN 229 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 2hsqA1 ARG 230 H -0.02 0.41 -0.52 -0.55 8.46 7.77 2hsqA1 ARG 230 HA -0.02 -0.02 0.46 -0.75 4.34 4.01 2hsqA1 ARG 230 HB2 -0.14 0.14 0.24 -0.04 1.90 2.10 2hsqA1 ARG 230 HB3 -0.15 -0.14 0.23 -0.04 1.80 1.70 2hsqA1 ARG 230 HG2 -0.09 -0.07 -0.02 -0.04 1.67 1.44 2hsqA1 ARG 230 HG3 -0.17 0.06 -0.21 -0.04 1.67 1.32 2hsqA1 ARG 230 HD2 -0.19 -0.08 -0.14 -0.04 3.22 2.77 2hsqA1 ARG 230 HD3 -0.31 0.08 -0.06 -0.04 3.22 2.89 2hsqA1 ASN 231 H -0.05 0.37 0.12 -0.55 8.53 8.42 2hsqA1 ASN 231 HA -0.04 -0.02 0.37 -0.75 4.76 4.31 2hsqA1 ASN 231 HB2 0.01 0.05 0.00 -0.04 2.88 2.90 2hsqA1 ASN 231 HB3 -0.03 -0.01 0.09 -0.04 2.79 2.80 2hsqA1 ASN 231 HD21 -0.09 0.03 0.02 -0.04 7.03 6.96 2hsqA1 ASN 231 HD22 -0.06 0.00 0.04 -0.04 7.74 7.68 2hsqA1 PHE 232 H 0.16 0.57 -0.51 -0.55 8.34 8.01 2hsqA1 PHE 232 HA -0.02 -0.02 0.38 -0.75 4.62 4.21 2hsqA1 PHE 232 HB2 -0.02 0.19 0.05 -0.04 3.15 3.33 2hsqA1 PHE 232 HB3 -0.02 0.09 0.05 -0.04 3.06 3.14 2hsqA1 PHE 232 HD2 -0.01 0.01 -0.12 -0.04 7.28 7.12 2hsqA1 PHE 232 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 2hsqA1 PHE 232 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 2hsqA1 THR 233 H 0.13 0.61 -0.05 -0.55 8.28 8.43 2hsqA1 THR 233 HA 0.09 -0.01 0.48 -0.75 4.39 4.20 2hsqA1 THR 233 HB 0.04 0.17 0.33 -0.04 4.32 4.82 2hsqA1 THR 233 HG23 0.04 -0.07 0.03 -0.04 1.22 1.18 2hsqA1 VAL 234 H -0.00 0.49 -0.05 -0.55 8.24 8.13 2hsqA1 VAL 234 HA 0.00 -0.01 0.40 -0.75 4.13 3.77 2hsqA1 VAL 234 HB -0.03 0.09 0.17 -0.04 2.12 2.31 2hsqA1 VAL 234 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 2hsqA1 VAL 234 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 2hsqA1 GLU 235 H -0.08 0.86 -0.03 -0.55 8.60 8.81 2hsqA1 GLU 235 HA -0.08 -0.05 0.34 -0.75 4.29 3.75 2hsqA1 GLU 235 HB2 -0.12 -0.06 0.10 -0.04 2.09 1.96 2hsqA1 GLU 235 HB3 -0.22 0.18 0.20 -0.04 1.99 2.12 2hsqA1 GLU 235 HG2 -0.31 0.07 -0.41 -0.04 2.34 1.65 2hsqA1 GLU 235 HG3 -0.17 -0.07 -0.03 -0.04 2.34 2.03 2hsqA1 LYS 236 H -0.12 0.42 -0.49 -0.55 8.42 7.68 2hsqA1 LYS 236 HA -0.11 0.01 0.54 -0.75 4.32 4.01 2hsqA1 LYS 236 HB2 -0.12 0.06 0.14 -0.04 1.87 1.91 2hsqA1 LYS 236 HB3 -0.02 0.15 0.22 -0.04 1.79 2.10 2hsqA1 LYS 236 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 2hsqA1 LYS 236 HG3 -0.01 -0.04 -0.11 -0.04 1.46 1.26 2hsqA1 LYS 236 HD2 -0.05 -0.03 0.13 -0.04 1.69 1.69 2hsqA1 LYS 236 HD3 -0.06 0.01 0.03 -0.04 1.68 1.62 2hsqA1 LYS 236 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2hsqA1 LYS 236 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.94 2hsqA1 MET 237 H -0.02 0.64 0.13 -0.55 8.47 8.67 2hsqA1 MET 237 HA -0.00 -0.00 0.48 -0.75 4.52 4.24 2hsqA1 MET 237 HB2 0.01 0.09 0.26 -0.04 2.15 2.47 2hsqA1 MET 237 HB3 0.02 -0.04 0.02 -0.04 2.03 1.98 2hsqA1 MET 237 HG2 0.02 -0.03 0.02 -0.04 2.63 2.61 2hsqA1 MET 237 HG3 0.02 0.04 0.04 -0.04 2.56 2.61 2hsqA1 MET 237 HE3 0.04 0.01 -0.08 -0.04 2.10 2.03 2hsqA1 SER 238 H -0.02 0.87 0.07 -0.55 8.46 8.84 2hsqA1 SER 238 HA -0.00 -0.00 0.41 -0.75 4.49 4.15 2hsqA1 SER 238 HB2 -0.03 0.07 0.05 -0.04 3.95 4.00 2hsqA1 SER 238 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2hsqA1 ALA 239 H -0.04 0.45 -0.35 -0.55 8.40 7.91 2hsqA1 ALA 239 HA -0.03 -0.00 0.45 -0.75 4.34 4.01 2hsqA1 ALA 239 HB3 -0.05 0.04 0.15 -0.04 1.41 1.51 2hsqA1 GLU 240 H -0.02 0.40 -0.31 -0.55 8.60 8.13 2hsqA1 GLU 240 HA -0.01 0.03 0.59 -0.75 4.29 4.14 2hsqA1 GLU 240 HB2 -0.01 0.24 0.24 -0.04 2.09 2.52 2hsqA1 GLU 240 HB3 0.00 -0.00 0.05 -0.04 1.99 2.00 2hsqA1 GLU 240 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 2hsqA1 GLU 240 HG3 0.00 -0.01 0.07 -0.04 2.34 2.35 2hsqA1 ILE 241 H -0.00 0.85 0.12 -0.55 8.25 8.66 2hsqA1 ILE 241 HA 0.00 0.00 0.39 -0.75 4.18 3.82 2hsqA1 ILE 241 HB 0.00 0.09 0.14 -0.04 1.89 2.08 2hsqA1 ILE 241 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 2hsqA1 ILE 241 HG13 0.01 0.07 -0.06 -0.04 1.21 1.19 2hsqA1 ILE 241 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2hsqA1 ILE 241 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 2hsqA1 ASN 242 H -0.01 0.45 -0.43 -0.55 8.53 7.99 2hsqA1 ASN 242 HA -0.00 -0.02 0.48 -0.75 4.76 4.47 2hsqA1 ASN 242 HB2 -0.01 0.20 0.12 -0.04 2.88 3.15 2hsqA1 ASN 242 HB3 -0.01 -0.06 0.00 -0.04 2.79 2.68 2hsqA1 ASN 242 HD21 -0.01 -0.08 -0.00 -0.04 7.03 6.90 2hsqA1 ASN 242 HD22 -0.01 0.46 0.08 -0.04 7.74 8.23 2hsqA1 GLU 243 H -0.01 0.40 -0.19 -0.55 8.60 8.25 2hsqA1 GLU 243 HA -0.01 -0.02 0.38 -0.75 4.29 3.88 2hsqA1 GLU 243 HB2 -0.01 0.10 0.25 -0.04 2.09 2.40 2hsqA1 GLU 243 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 2hsqA1 GLU 243 HG2 -0.00 -0.04 0.08 -0.04 2.34 2.33 2hsqA1 GLU 243 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.35 2hsqA1 ILE 244 H -0.00 0.33 -0.40 -0.55 8.25 7.63 2hsqA1 ILE 244 HA -0.00 0.05 0.46 -0.75 4.18 3.93 2hsqA1 ILE 244 HB 0.00 0.24 0.22 -0.04 1.89 2.31 2hsqA1 ILE 244 HG12 0.00 -0.00 0.08 -0.04 1.49 1.53 2hsqA1 ILE 244 HG13 0.00 0.02 0.10 -0.04 1.21 1.30 2hsqA1 ILE 244 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 2hsqA1 ILE 244 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.71 2hsqA1 ILE 245 H 0.00 0.47 0.04 -0.55 8.25 8.21 2hsqA1 ILE 245 HA 0.01 -0.01 0.45 -0.75 4.18 3.88 2hsqA1 ILE 245 HB 0.01 0.07 0.25 -0.04 1.89 2.18 2hsqA1 ILE 245 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 2hsqA1 ILE 245 HG13 0.02 -0.04 0.09 -0.04 1.21 1.23 2hsqA1 ILE 245 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.80 2hsqA1 ILE 245 HD13 0.01 0.11 -0.04 -0.04 0.88 0.91 2hsqA1 ARG 246 H -0.01 0.83 0.05 -0.55 8.46 8.78 2hsqA1 ARG 246 HA -0.03 -0.04 0.32 -0.75 4.34 3.84 2hsqA1 ARG 246 HB2 -0.02 0.13 0.09 -0.04 1.90 2.05 2hsqA1 ARG 246 HB3 -0.04 -0.03 -0.05 -0.04 1.80 1.63 2hsqA1 ARG 246 HG2 -0.05 -0.03 -0.00 -0.04 1.67 1.55 2hsqA1 ARG 246 HG3 -0.04 -0.06 0.03 -0.04 1.67 1.56 2hsqA1 ARG 246 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2hsqA1 ARG 246 HD3 -0.02 0.14 -0.32 -0.04 3.22 2.98 2hsqA1 VAL 247 H -0.02 0.55 -0.37 -0.55 8.24 7.84 2hsqA1 VAL 247 HA -0.08 -0.04 0.43 -0.75 4.13 3.69 2hsqA1 VAL 247 HB -0.02 0.45 0.27 -0.04 2.12 2.78 2hsqA1 VAL 247 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 2hsqA1 VAL 247 HG23 -0.03 -0.05 -0.02 -0.04 0.95 0.81 2hsqA1 LEU 248 H -0.01 0.77 0.03 -0.55 8.37 8.61 2hsqA1 LEU 248 HA -0.02 -0.05 0.38 -0.75 4.35 3.91 2hsqA1 LEU 248 HB2 0.01 0.11 0.25 -0.04 1.64 1.96 2hsqA1 LEU 248 HB3 0.01 -0.06 -0.01 -0.04 1.64 1.55 2hsqA1 LEU 248 HG -0.00 0.27 0.10 -0.04 1.64 1.96 2hsqA1 LEU 248 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 2hsqA1 LEU 248 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.79 2hsqA1 GLN 249 H 0.03 0.82 -0.00 -0.55 8.47 8.78 2hsqA1 GLN 249 HA 0.18 -0.07 0.33 -0.75 4.36 4.04 2hsqA1 GLN 249 HB2 0.02 0.13 0.01 -0.04 2.15 2.28 2hsqA1 GLN 249 HB3 0.27 -0.09 0.06 -0.04 2.02 2.22 2hsqA1 GLN 249 HG2 0.13 -0.08 0.01 -0.04 2.40 2.42 2hsqA1 GLN 249 HG3 0.05 0.35 -0.26 -0.04 2.39 2.50 2hsqA1 GLN 249 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 2hsqA1 GLN 249 HE22 -0.03 0.04 -0.07 -0.04 7.69 7.58 2hsqA1 LEU 250 H -0.03 0.43 -0.58 -0.55 8.37 7.64 2hsqA1 LEU 250 HA -0.03 -0.01 0.45 -0.75 4.35 4.00 2hsqA1 LEU 250 HB2 -0.11 0.12 0.24 -0.04 1.64 1.85 2hsqA1 LEU 250 HB3 -0.21 0.04 0.19 -0.04 1.64 1.62 2hsqA1 LEU 250 HG -0.22 -0.08 -0.01 -0.04 1.64 1.29 2hsqA1 LEU 250 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.89 2hsqA1 LEU 250 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 2hsqA1 THR 251 H -0.07 0.43 0.01 -0.55 8.28 8.10 2hsqA1 THR 251 HA 0.01 0.00 0.41 -0.75 4.39 4.06 2hsqA1 THR 251 HB -0.04 -0.12 0.11 -0.04 4.32 4.22 2hsqA1 THR 251 HG23 -0.12 0.01 0.12 -0.04 1.22 1.18 2hsqA1 SER 252 H 0.09 0.18 -1.14 -0.55 8.46 7.05 2hsqA1 SER 252 HA 0.07 0.09 0.95 -0.75 4.49 4.85 2hsqA1 SER 252 HB2 0.06 0.05 -0.26 -0.04 3.95 3.76 2hsqA1 SER 252 HB3 0.17 -0.07 0.10 -0.04 3.93 4.09 2hsqA1 TRP 253 H 0.39 0.51 0.20 -0.55 7.97 8.52 2hsqA1 TRP 253 HA -0.07 -0.11 0.38 -0.75 4.62 4.07 2hsqA1 TRP 253 HB2 -0.02 0.16 0.20 -0.04 3.23 3.53 2hsqA1 TRP 253 HB3 -0.02 0.01 0.07 -0.04 3.23 3.24 2hsqA1 TRP 253 HD1 -0.00 0.09 -0.18 -0.04 7.22 7.08 2hsqA1 TRP 253 HE1 0.13 -0.11 -0.11 -0.04 10.20 10.07 2hsqA1 TRP 253 HE3 -0.01 0.04 0.05 -0.04 7.59 7.62 2hsqA1 TRP 253 HZ2 0.22 -0.01 -0.02 -0.04 7.44 7.59 2hsqA1 TRP 253 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.07 2hsqA1 TRP 253 HH2 0.09 -0.01 -0.02 -0.04 7.19 7.21 2hsqA1 ASP 254 H -0.14 0.04 0.26 -0.55 8.40 8.02 2hsqA1 ASP 254 HA 0.03 0.26 0.98 -0.75 4.63 5.14 2hsqA1 ASP 254 HB2 -0.07 0.15 0.10 -0.04 2.71 2.86 2hsqA1 ASP 254 HB3 -0.09 -0.16 0.01 -0.04 2.70 2.42 2hsqA1 GLU 255 H -0.02 0.16 0.14 -0.55 8.60 8.33 2hsqA1 GLU 255 HA 0.01 0.12 0.38 -0.75 4.29 4.04 2hsqA1 GLU 255 HB2 -0.02 0.06 0.00 -0.04 2.09 2.08 2hsqA1 GLU 255 HB3 -0.01 0.03 0.14 -0.04 1.99 2.11 2hsqA1 GLU 255 HG2 -0.05 0.02 0.09 -0.04 2.34 2.36 2hsqA1 GLU 255 HG3 -0.07 -0.29 0.05 -0.04 2.34 1.99 2hsqA1 ASP 256 H -0.09 0.01 -0.23 -0.55 8.40 7.54 2hsqA1 ASP 256 HA -0.09 0.04 0.34 -0.75 4.63 4.17 2hsqA1 ASP 256 HB2 -0.19 0.02 -0.05 -0.04 2.71 2.46 2hsqA1 ASP 256 HB3 -0.12 0.03 0.12 -0.04 2.70 2.68 2hsqA1 ALA 257 H -0.17 1.06 -0.35 -0.55 8.40 8.39 2hsqA1 ALA 257 HA -0.63 0.13 0.95 -0.75 4.34 4.04 2hsqA1 ALA 257 HB3 -0.70 -0.04 0.06 -0.04 1.41 0.69 2hsqA1 TRP 258 H -1.05 0.08 0.06 -0.55 7.97 6.52 2hsqA1 TRP 258 HA 0.08 0.21 0.40 -0.75 4.62 4.55 2hsqA1 TRP 258 HB2 0.09 0.01 0.06 -0.04 3.23 3.34 2hsqA1 TRP 258 HB3 0.03 0.05 0.04 -0.04 3.23 3.30 2hsqA1 TRP 258 HD1 0.20 0.02 0.01 -0.04 7.22 7.41 2hsqA1 TRP 258 HE1 -0.07 -0.01 0.01 -0.04 10.20 10.09 2hsqA1 TRP 258 HE3 -0.02 0.04 0.01 -0.04 7.59 7.58 2hsqA1 TRP 258 HZ2 -0.07 -0.04 0.00 -0.04 7.44 7.29 2hsqA1 TRP 258 HZ3 -0.03 0.03 -0.00 -0.04 7.13 7.08 2hsqA1 TRP 258 HH2 -0.05 -0.02 -0.02 -0.04 7.19 7.06