============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 4 0.840 22.316 90.225 29.415 -99.200 -91.000 TYR 5 0.840 31.281 86.647 23.862 -99.200 -91.000 HIS 8 0.900 30.665 79.575 26.794 -99.200 -91.000 HIS 11 0.900 42.304 74.199 23.222 -99.200 -91.000 PHE 20 1.000 47.016 96.818 22.350 -99.200 -91.000 TYR 24 0.840 41.661 104.005 18.849 -99.200 -91.000 HIS 38 0.900 43.444 79.984 38.067 -99.200 -91.000 PHE 41 1.000 42.265 83.213 51.169 -99.200 -91.000 TRP 42 1.040 37.889 83.990 44.578 -99.200 -91.000 TRP6 42 1.020 35.705 84.516 43.831 -99.200 -91.000 TRP 46 1.040 39.463 84.439 29.767 -99.200 -91.000 TRP6 46 1.020 37.722 82.867 30.060 -99.200 -91.000 PHE 55 1.000 44.246 108.555 36.199 -99.200 -91.000 PHE 59 1.000 36.391 102.462 37.183 -99.200 -91.000 TYR 62 0.840 39.633 90.928 38.659 -99.200 -91.000 PHE 86 1.000 25.451 92.748 33.307 -99.200 -91.000 HIS 101 0.900 20.583 90.034 47.458 -99.200 -91.000 TYR 107 0.840 24.591 97.314 38.140 -99.200 -91.000 PHE 109 1.000 27.984 100.223 44.910 -99.200 -91.000 TYR 116 0.840 31.523 90.308 47.870 -99.200 -91.000 HIS 125 0.900 31.052 74.985 34.027 -99.200 -91.000 PHE 128 1.000 31.036 86.553 39.110 -99.200 -91.000 HIS 129 0.900 31.644 91.266 31.954 -99.200 -91.000 TRP 130 1.040 34.751 91.565 41.550 -99.200 -91.000 TRP6 130 1.020 36.180 90.005 42.609 -99.200 -91.000 HIS 134 0.900 42.341 100.644 45.902 -99.200 -91.000 TYR 135 0.840 33.160 105.319 48.407 -99.200 -91.000 PHE 147 1.000 22.428 99.533 43.842 -99.200 -91.000 TRP 165 1.040 23.171 106.648 22.558 -99.200 -91.000 TRP6 165 1.020 24.141 108.789 22.782 -99.200 -91.000 PHE 170 1.000 22.360 99.001 36.196 -99.200 -91.000 HIS 176 0.900 26.424 104.448 44.320 -99.200 -91.000 HIS 178 0.900 27.209 107.490 37.941 -99.200 -91.000 PHE 184 1.000 25.117 103.642 20.794 -99.200 -91.000 PHE 192 1.000 29.139 115.625 18.036 -99.200 -91.000 HIS 196 0.900 33.589 109.935 32.613 -99.200 -91.000 HIS 199 0.900 34.471 106.529 28.863 -99.200 -91.000 TYR 202 0.840 32.713 92.407 27.664 -99.200 -91.000 TYR 210 0.840 31.869 103.385 19.798 -99.200 -91.000 TRP 216 1.040 34.407 105.873 10.702 -99.200 -91.000 TRP6 216 1.020 32.306 106.036 11.769 -99.200 -91.000 PHE 224 1.000 37.632 97.021 28.018 -99.200 -91.000 TRP 225 1.040 41.631 102.586 28.466 -99.200 -91.000 TRP6 225 1.020 40.424 102.629 30.488 -99.200 -91.000 PHE 229 1.000 39.415 116.248 27.523 -99.200 -91.000 TYR 235 0.840 26.825 104.409 9.822 -99.200 -91.000 PHE 242 1.000 27.256 98.304 19.507 -99.200 -91.000 TYR 244 0.840 29.022 100.992 24.452 -99.200 -91.000 TYR 247 0.840 35.040 99.362 33.187 -99.200 -91.000 HIS 253 0.900 37.541 118.898 43.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sq4A1 LYS 3 HA 0.02 -0.06 0.18 -0.75 4.32 3.71 1sq4A1 LYS 3 HB2 0.03 -0.05 0.04 -0.04 1.87 1.85 1sq4A1 LYS 3 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 1sq4A1 LYS 3 HG2 0.02 0.26 -0.09 -0.04 1.46 1.62 1sq4A1 LYS 3 HG3 0.05 -0.07 0.07 -0.04 1.46 1.47 1sq4A1 LYS 3 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.61 1sq4A1 LYS 3 HD3 0.07 0.08 0.00 -0.04 1.68 1.79 1sq4A1 LYS 3 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 1sq4A1 LYS 3 HE3 0.06 0.02 0.01 -0.04 2.99 3.04 1sq4A1 SER 4 H 0.00 0.07 0.08 -0.55 8.46 8.07 1sq4A1 SER 4 HA -0.10 0.10 0.68 -0.75 4.49 4.41 1sq4A1 SER 4 HB2 -0.04 -0.03 0.04 -0.04 3.95 3.88 1sq4A1 SER 4 HB3 -0.34 0.09 -0.04 -0.04 3.93 3.60 1sq4A1 SER 5 H -0.23 0.10 0.18 -0.55 8.46 7.96 1sq4A1 SER 5 HA -0.20 0.21 0.87 -0.75 4.49 4.62 1sq4A1 SER 5 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1sq4A1 SER 5 HB3 -0.05 0.02 0.01 -0.04 3.93 3.87 1sq4A1 TYR 6 H 0.10 0.27 0.20 -0.55 8.29 8.31 1sq4A1 TYR 6 HA 0.19 0.19 0.84 -0.75 4.56 5.03 1sq4A1 TYR 6 HB2 0.11 0.16 0.14 -0.04 3.06 3.43 1sq4A1 TYR 6 HB3 0.23 0.03 0.10 -0.04 2.98 3.29 1sq4A1 TYR 6 HD2 0.17 0.03 -0.06 -0.04 7.15 7.25 1sq4A1 TYR 6 HE2 0.17 0.01 -0.23 -0.04 6.85 6.77 1sq4A1 TYR 7 H 0.43 0.44 0.31 -0.55 8.29 8.92 1sq4A1 TYR 7 HA 0.12 0.02 0.60 -0.75 4.56 4.54 1sq4A1 TYR 7 HB2 0.11 -0.07 0.05 -0.04 3.06 3.11 1sq4A1 TYR 7 HB3 0.22 0.05 0.09 -0.04 2.98 3.30 1sq4A1 TYR 7 HD2 0.15 -0.03 -0.21 -0.04 7.15 7.02 1sq4A1 TYR 7 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.72 1sq4A1 ALA 8 H -0.75 0.16 0.13 -0.55 8.40 7.40 1sq4A1 ALA 8 HA 0.03 0.18 0.66 -0.75 4.34 4.45 1sq4A1 ALA 8 HB3 0.06 0.01 -0.12 -0.04 1.41 1.32 1sq4A1 PRO 9 HA -0.28 -0.02 0.43 -0.51 4.44 4.05 1sq4A1 PRO 9 HB2 -0.89 0.08 -0.07 -0.04 2.28 1.37 1sq4A1 PRO 9 HB3 -0.89 0.05 0.10 -0.04 2.02 1.25 1sq4A1 PRO 9 HG2 -0.13 0.12 0.04 -0.04 2.03 2.02 1sq4A1 PRO 9 HG3 0.09 0.04 0.06 -0.04 2.03 2.17 1sq4A1 PRO 9 HD2 0.04 0.13 0.10 -0.04 3.68 3.91 1sq4A1 PRO 9 HD3 0.15 0.15 0.13 -0.04 3.65 4.03 1sq4A1 HIS 10 H -0.11 -0.01 0.23 -0.55 8.41 7.97 1sq4A1 HIS 10 HA 0.08 0.22 0.76 -0.75 4.63 4.94 1sq4A1 HIS 10 HB2 -0.05 -0.01 0.00 -0.04 3.26 3.16 1sq4A1 HIS 10 HB3 0.01 -0.08 0.02 -0.04 3.20 3.11 1sq4A1 HIS 10 HD2 -0.02 -0.08 -0.03 -0.04 6.97 6.80 1sq4A1 HIS 10 HE1 -0.03 -0.03 -0.07 -0.04 7.75 7.57 1sq4A1 GLY 11 H -0.15 -0.05 0.14 -0.55 8.43 7.83 1sq4A1 GLY 11 HA2 0.22 0.16 0.26 -0.51 4.01 4.14 1sq4A1 GLY 11 HA3 0.44 0.06 0.58 -0.51 4.01 4.58 1sq4A1 GLY 12 H 0.22 0.11 0.21 -0.55 8.43 8.42 1sq4A1 GLY 12 HA2 0.08 -0.02 0.35 -0.51 4.01 3.92 1sq4A1 GLY 12 HA3 0.02 0.07 0.42 -0.51 4.01 4.00 1sq4A1 HIS 13 H -0.39 0.06 0.04 -0.55 8.41 7.57 1sq4A1 HIS 13 HA 0.06 0.25 0.62 -0.75 4.63 4.80 1sq4A1 HIS 13 HB2 0.04 0.02 0.17 -0.04 3.26 3.45 1sq4A1 HIS 13 HB3 0.06 0.03 0.04 -0.04 3.20 3.28 1sq4A1 HIS 13 HD2 0.03 -0.00 0.03 -0.04 6.97 6.99 1sq4A1 HIS 13 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 1sq4A1 PRO 14 HA -0.02 -0.06 0.45 -0.51 4.44 4.30 1sq4A1 PRO 14 HB2 0.01 0.13 -0.00 -0.04 2.28 2.37 1sq4A1 PRO 14 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 1sq4A1 PRO 14 HG2 0.03 0.07 0.04 -0.04 2.03 2.13 1sq4A1 PRO 14 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1sq4A1 PRO 14 HD2 0.05 0.25 -0.07 -0.04 3.68 3.87 1sq4A1 PRO 14 HD3 -0.01 0.05 0.07 -0.04 3.65 3.72 1sq4A1 ALA 15 H 0.02 0.02 0.11 -0.55 8.40 8.00 1sq4A1 ALA 15 HA 0.04 0.27 0.64 -0.75 4.34 4.53 1sq4A1 ALA 15 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1sq4A1 LEU 19 HA 0.01 -0.06 0.28 -0.75 4.35 3.82 1sq4A1 LEU 19 HB2 0.00 -0.04 0.09 -0.04 1.64 1.66 1sq4A1 LEU 19 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.52 1sq4A1 LEU 19 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 1sq4A1 LEU 19 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 1sq4A1 LEU 19 HD23 0.01 0.00 0.04 -0.04 0.89 0.91 1sq4A1 LEU 20 H 0.01 0.29 0.14 -0.55 8.37 8.25 1sq4A1 LEU 20 HA 0.00 0.03 0.59 -0.75 4.35 4.22 1sq4A1 LEU 20 HB2 0.00 -0.03 -0.07 -0.04 1.64 1.50 1sq4A1 LEU 20 HB3 0.00 0.08 -0.01 -0.04 1.64 1.66 1sq4A1 LEU 20 HG 0.01 0.01 -0.29 -0.04 1.64 1.32 1sq4A1 LEU 20 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1sq4A1 LEU 20 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1sq4A1 THR 21 H 0.01 0.07 0.06 -0.55 8.28 7.86 1sq4A1 THR 21 HA 0.01 0.13 0.56 -0.75 4.39 4.35 1sq4A1 THR 21 HB 0.01 0.05 0.23 -0.04 4.32 4.57 1sq4A1 THR 21 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 1sq4A1 ASP 22 H 0.01 0.25 0.16 -0.55 8.40 8.27 1sq4A1 ASP 22 HA 0.00 0.04 0.46 -0.75 4.63 4.37 1sq4A1 ASP 22 HB2 0.02 0.23 -0.30 -0.04 2.71 2.62 1sq4A1 ASP 22 HB3 0.02 0.02 -0.04 -0.04 2.70 2.66 1sq4A1 ARG 23 H -0.01 0.14 0.12 -0.55 8.46 8.15 1sq4A1 ARG 23 HA -0.01 0.15 0.58 -0.75 4.34 4.30 1sq4A1 ARG 23 HB2 -0.03 -0.05 0.09 -0.04 1.90 1.88 1sq4A1 ARG 23 HB3 -0.03 0.08 0.16 -0.04 1.80 1.97 1sq4A1 ARG 23 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 1sq4A1 ARG 23 HG3 -0.01 -0.07 -0.00 -0.04 1.67 1.54 1sq4A1 ARG 23 HD2 -0.02 0.16 0.07 -0.04 3.22 3.38 1sq4A1 ARG 23 HD3 -0.02 -0.05 0.00 -0.04 3.22 3.11 1sq4A1 ALA 24 H -0.02 -0.06 -0.51 -0.55 8.40 7.26 1sq4A1 ALA 24 HA -0.14 0.34 0.36 -0.75 4.34 4.14 1sq4A1 ALA 24 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1sq4A1 PHE 26 HA -0.07 0.02 0.47 -0.75 4.62 4.28 1sq4A1 PHE 26 HB2 -0.03 -0.08 0.18 -0.04 3.15 3.18 1sq4A1 PHE 26 HB3 -0.02 0.01 0.08 -0.04 3.06 3.08 1sq4A1 PHE 26 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 1sq4A1 PHE 26 HE2 0.03 0.05 0.02 -0.04 7.38 7.43 1sq4A1 PHE 26 HZ 0.03 -0.00 0.02 -0.04 7.32 7.33 1sq4A1 THR 27 H -0.25 0.77 0.37 -0.55 8.28 8.62 1sq4A1 THR 27 HA -0.08 0.22 1.03 -0.75 4.39 4.80 1sq4A1 THR 27 HB -0.18 -0.15 0.26 -0.04 4.32 4.21 1sq4A1 THR 27 HG23 -0.42 0.05 -0.09 -0.04 1.22 0.72 1sq4A1 GLU 28 H -0.04 0.13 0.19 -0.55 8.60 8.34 1sq4A1 GLU 28 HA 0.04 0.24 0.71 -0.75 4.29 4.51 1sq4A1 GLU 28 HB2 0.04 0.02 0.16 -0.04 2.09 2.27 1sq4A1 GLU 28 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 1sq4A1 GLU 28 HG2 0.04 0.04 -0.11 -0.04 2.34 2.27 1sq4A1 GLU 28 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1sq4A1 ALA 29 H -0.04 -0.09 -0.14 -0.55 8.40 7.58 1sq4A1 ALA 29 HA 0.10 0.23 0.95 -0.75 4.34 4.86 1sq4A1 ALA 29 HB3 0.17 -0.00 0.01 -0.04 1.41 1.54 1sq4A1 TYR 30 H -0.19 -0.03 0.05 -0.55 8.29 7.57 1sq4A1 TYR 30 HA 0.04 0.32 0.66 -0.75 4.56 4.83 1sq4A1 TYR 30 HB2 -0.08 0.16 0.10 -0.04 3.06 3.20 1sq4A1 TYR 30 HB3 -0.07 -0.00 -0.22 -0.04 2.98 2.64 1sq4A1 TYR 30 HD2 -0.05 -0.04 -0.29 -0.04 7.15 6.72 1sq4A1 TYR 30 HE2 -0.05 0.02 -0.08 -0.04 6.85 6.71 1sq4A1 ALA 31 H 0.21 0.67 0.29 -0.55 8.40 9.03 1sq4A1 ALA 31 HA -0.14 0.05 0.79 -0.75 4.34 4.29 1sq4A1 ALA 31 HB3 0.22 0.02 -0.04 -0.04 1.41 1.56 1sq4A1 VAL 32 H -0.22 0.20 0.24 -0.55 8.24 7.91 1sq4A1 VAL 32 HA -0.06 0.34 1.10 -0.75 4.13 4.76 1sq4A1 VAL 32 HB -0.08 0.04 0.19 -0.04 2.12 2.24 1sq4A1 VAL 32 HG13 -0.07 -0.03 -0.15 -0.04 0.97 0.68 1sq4A1 VAL 32 HG23 0.07 -0.02 -0.13 -0.04 0.95 0.84 1sq4A1 ILE 33 H 0.01 0.88 0.24 -0.55 8.25 8.83 1sq4A1 ILE 33 HA -0.03 0.15 1.03 -0.75 4.18 4.58 1sq4A1 ILE 33 HB 0.23 -0.05 0.18 -0.04 1.89 2.21 1sq4A1 ILE 33 HG12 0.12 0.03 -0.18 -0.04 1.49 1.42 1sq4A1 ILE 33 HG13 0.17 0.01 -0.34 -0.04 1.21 1.01 1sq4A1 ILE 33 HG23 0.11 0.03 -0.02 -0.04 0.93 1.01 1sq4A1 ILE 33 HD13 0.35 -0.00 -0.07 -0.04 0.88 1.11 1sq4A1 PRO 34 HA -0.05 0.03 0.46 -0.51 4.44 4.36 1sq4A1 PRO 34 HB2 -0.01 0.00 -0.03 -0.04 2.28 2.20 1sq4A1 PRO 34 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 1sq4A1 PRO 34 HG2 -0.02 -0.12 -0.04 -0.04 2.03 1.80 1sq4A1 PRO 34 HG3 -0.04 0.10 -0.17 -0.04 2.03 1.88 1sq4A1 PRO 34 HD2 -0.00 0.12 0.16 -0.04 3.68 3.92 1sq4A1 PRO 34 HD3 -0.06 0.35 -0.04 -0.04 3.65 3.86 1sq4A1 LYS 35 H -0.10 0.08 0.05 -0.55 8.42 7.90 1sq4A1 LYS 35 HA -0.06 0.29 0.40 -0.75 4.32 4.20 1sq4A1 LYS 35 HB2 -0.12 0.02 0.07 -0.04 1.87 1.79 1sq4A1 LYS 35 HB3 -0.30 -0.00 -0.07 -0.04 1.79 1.37 1sq4A1 LYS 35 HG2 -0.11 -0.16 0.05 -0.04 1.46 1.19 1sq4A1 LYS 35 HG3 -0.07 0.01 -0.14 -0.04 1.46 1.23 1sq4A1 LYS 35 HD2 -0.57 0.25 0.10 -0.04 1.69 1.43 1sq4A1 LYS 35 HD3 -0.20 -0.09 -0.04 -0.04 1.68 1.31 1sq4A1 LYS 35 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.95 1sq4A1 LYS 35 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1sq4A1 GLY 36 H -0.03 -0.05 -0.34 -0.55 8.43 7.47 1sq4A1 GLY 36 HA2 -0.01 0.08 0.29 -0.51 4.01 3.86 1sq4A1 GLY 36 HA3 -0.00 -0.04 0.24 -0.51 4.01 3.70 1sq4A1 VAL 37 H -0.01 0.30 -0.82 -0.55 8.24 7.16 1sq4A1 VAL 37 HA 0.05 0.05 0.40 -0.75 4.13 3.87 1sq4A1 VAL 37 HB 0.04 0.11 0.05 -0.04 2.12 2.28 1sq4A1 VAL 37 HG13 0.09 -0.01 0.06 -0.04 0.97 1.07 1sq4A1 VAL 37 HG23 0.05 0.01 -0.05 -0.04 0.95 0.93 1sq4A1 ARG 39 HA 0.19 0.02 0.17 -0.75 4.34 3.97 1sq4A1 ARG 39 HB2 0.17 -0.11 -0.01 -0.04 1.90 1.92 1sq4A1 ARG 39 HB3 0.16 -0.14 0.08 -0.04 1.80 1.86 1sq4A1 ARG 39 HG2 0.10 0.32 -1.08 -0.04 1.67 0.96 1sq4A1 ARG 39 HG3 0.10 -0.10 -0.09 -0.04 1.67 1.53 1sq4A1 ARG 39 HD2 0.09 -0.00 -0.10 -0.04 3.22 3.17 1sq4A1 ARG 39 HD3 0.06 0.18 -0.02 -0.04 3.22 3.40 1sq4A1 ASP 40 H 0.25 0.31 0.13 -0.55 8.40 8.54 1sq4A1 ASP 40 HA 0.27 0.15 0.57 -0.75 4.63 4.87 1sq4A1 ASP 40 HB2 0.18 -0.02 0.15 -0.04 2.71 2.98 1sq4A1 ASP 40 HB3 0.12 0.01 0.02 -0.04 2.70 2.81 1sq4A1 ILE 41 H 0.09 0.10 0.02 -0.55 8.25 7.92 1sq4A1 ILE 41 HA 0.01 0.09 0.41 -0.75 4.18 3.94 1sq4A1 ILE 41 HB 0.01 0.02 0.18 -0.04 1.89 2.06 1sq4A1 ILE 41 HG12 0.01 -0.03 0.02 -0.04 1.49 1.46 1sq4A1 ILE 41 HG13 0.05 -0.08 0.08 -0.04 1.21 1.22 1sq4A1 ILE 41 HG23 -0.02 -0.02 0.05 -0.04 0.93 0.90 1sq4A1 ILE 41 HD13 0.06 0.04 -0.22 -0.04 0.88 0.72 1sq4A1 VAL 42 H 0.10 0.27 -0.94 -0.55 8.24 7.13 1sq4A1 VAL 42 HA 0.01 0.15 0.94 -0.75 4.13 4.47 1sq4A1 VAL 42 HB 0.09 -0.12 -0.11 -0.04 2.12 1.94 1sq4A1 VAL 42 HG13 0.29 0.06 -0.11 -0.04 0.97 1.17 1sq4A1 VAL 42 HG23 0.06 -0.02 0.11 -0.04 0.95 1.06 1sq4A1 THR 43 H -0.13 0.27 0.03 -0.55 8.28 7.90 1sq4A1 THR 43 HA -0.59 0.10 0.53 -0.75 4.39 3.67 1sq4A1 THR 43 HB -0.73 -0.03 0.17 -0.04 4.32 3.70 1sq4A1 THR 43 HG23 -1.33 0.06 0.11 -0.04 1.22 0.01 1sq4A1 SER 44 H -0.59 0.19 0.25 -0.55 8.46 7.76 1sq4A1 SER 44 HA -0.32 0.18 0.91 -0.75 4.49 4.51 1sq4A1 SER 44 HB2 -0.42 0.02 -0.01 -0.04 3.95 3.50 1sq4A1 SER 44 HB3 -0.29 -0.07 0.14 -0.04 3.93 3.67 1sq4A1 HIS 45 H -0.20 0.20 0.18 -0.55 8.41 8.05 1sq4A1 HIS 45 HA -0.24 0.21 0.83 -0.75 4.63 4.67 1sq4A1 HIS 45 HB2 -0.12 -0.05 -0.04 -0.04 3.26 3.01 1sq4A1 HIS 45 HB3 -0.10 0.01 0.04 -0.04 3.20 3.10 1sq4A1 HIS 45 HD2 -0.13 -0.01 -0.18 -0.04 6.97 6.61 1sq4A1 HIS 45 HE1 -0.13 -0.01 -0.03 -0.04 7.75 7.53 1sq4A1 LEU 46 H -0.05 0.25 0.15 -0.55 8.37 8.18 1sq4A1 LEU 46 HA -0.04 0.18 0.87 -0.75 4.35 4.61 1sq4A1 LEU 46 HB2 -0.44 -0.01 -0.03 -0.04 1.64 1.11 1sq4A1 LEU 46 HB3 0.17 0.12 0.02 -0.04 1.64 1.90 1sq4A1 LEU 46 HG -0.38 -0.07 -0.47 -0.04 1.64 0.68 1sq4A1 LEU 46 HD13 -0.22 0.01 -0.11 -0.04 0.93 0.57 1sq4A1 LEU 46 HD23 -0.14 0.02 0.02 -0.04 0.89 0.76 1sq4A1 PRO 47 HA -0.18 -0.02 0.50 -0.51 4.44 4.22 1sq4A1 PRO 47 HB2 -0.40 0.07 0.01 -0.04 2.28 1.92 1sq4A1 PRO 47 HB3 -0.80 -0.03 0.08 -0.04 2.02 1.24 1sq4A1 PRO 47 HG2 -0.10 0.03 0.06 -0.04 2.03 1.99 1sq4A1 PRO 47 HG3 -0.15 0.02 0.05 -0.04 2.03 1.90 1sq4A1 PRO 47 HD2 0.08 0.14 0.19 -0.04 3.68 4.04 1sq4A1 PRO 47 HD3 -0.02 0.17 0.18 -0.04 3.65 3.94 1sq4A1 PHE 48 H -0.22 0.07 0.18 -0.55 8.34 7.81 1sq4A1 PHE 48 HA -0.01 -0.05 0.32 -0.75 4.62 4.13 1sq4A1 PHE 48 HB2 -0.05 0.42 0.07 -0.04 3.15 3.56 1sq4A1 PHE 48 HB3 -0.13 -0.16 0.16 -0.04 3.06 2.90 1sq4A1 PHE 48 HD2 0.02 0.11 -0.09 -0.04 7.28 7.28 1sq4A1 PHE 48 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.31 1sq4A1 PHE 48 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 1sq4A1 TRP 49 H 0.29 0.19 -0.13 -0.55 7.97 7.77 1sq4A1 TRP 49 HA 0.05 0.32 1.16 -0.75 4.62 5.40 1sq4A1 TRP 49 HB2 0.04 0.05 0.06 -0.04 3.23 3.35 1sq4A1 TRP 49 HB3 0.04 0.02 -0.09 -0.04 3.23 3.17 1sq4A1 TRP 49 HD1 0.12 0.22 -0.53 -0.04 7.22 6.99 1sq4A1 TRP 49 HE1 0.27 0.20 -0.02 -0.04 10.20 10.60 1sq4A1 TRP 49 HE3 0.06 0.06 -0.14 -0.04 7.59 7.52 1sq4A1 TRP 49 HZ2 -0.15 0.01 -0.10 -0.04 7.44 7.16 1sq4A1 TRP 49 HZ3 0.13 -0.02 -0.16 -0.04 7.13 7.03 1sq4A1 TRP 49 HH2 -0.15 -0.04 -0.14 -0.04 7.19 6.82 1sq4A1 ASP 50 H 0.09 0.66 0.33 -0.55 8.40 8.94 1sq4A1 ASP 50 HA 0.08 0.06 0.84 -0.75 4.63 4.86 1sq4A1 ASP 50 HB2 0.02 0.07 0.11 -0.04 2.71 2.87 1sq4A1 ASP 50 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 1sq4A1 ASN 51 H 0.05 0.11 0.12 -0.55 8.53 8.27 1sq4A1 ASN 51 HA 0.02 0.05 0.26 -0.75 4.76 4.34 1sq4A1 ASN 51 HB2 0.02 0.11 -0.12 -0.04 2.88 2.85 1sq4A1 ASN 51 HB3 -0.03 -0.04 0.09 -0.04 2.79 2.77 1sq4A1 ASN 51 HD21 0.00 -0.06 -0.11 -0.04 7.03 6.81 1sq4A1 ASN 51 HD22 0.00 0.14 -0.41 -0.04 7.74 7.43 1sq4A1 ARG 53 HA -0.44 0.10 0.20 -0.75 4.34 3.44 1sq4A1 ARG 53 HB2 -0.45 0.01 0.08 -0.04 1.90 1.50 1sq4A1 ARG 53 HB3 -0.14 -0.10 0.02 -0.04 1.80 1.54 1sq4A1 ARG 53 HG2 -0.15 0.16 0.15 -0.04 1.67 1.79 1sq4A1 ARG 53 HG3 -0.45 0.05 0.05 -0.04 1.67 1.28 1sq4A1 ARG 53 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.02 1sq4A1 ARG 53 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.15 1sq4A1 TRP 55 HA -0.11 -0.06 0.31 -0.75 4.62 4.00 1sq4A1 TRP 55 HB2 -0.07 -0.03 0.16 -0.04 3.23 3.26 1sq4A1 TRP 55 HB3 -0.03 0.05 -0.06 -0.04 3.23 3.15 1sq4A1 TRP 55 HD1 -0.02 0.04 -0.14 -0.04 7.22 7.06 1sq4A1 TRP 55 HE1 0.01 0.69 0.04 -0.04 10.20 10.90 1sq4A1 TRP 55 HE3 -0.06 0.14 -0.02 -0.04 7.59 7.62 1sq4A1 TRP 55 HZ2 0.04 -0.11 -0.23 -0.04 7.44 7.10 1sq4A1 TRP 55 HZ3 0.01 0.06 -0.23 -0.04 7.13 6.92 1sq4A1 TRP 55 HH2 0.04 -0.02 -0.41 -0.04 7.19 6.75 1sq4A1 VAL 56 H -0.02 0.12 0.15 -0.55 8.24 7.94 1sq4A1 VAL 56 HA 0.02 0.18 0.83 -0.75 4.13 4.42 1sq4A1 VAL 56 HB -0.06 0.02 0.08 -0.04 2.12 2.11 1sq4A1 VAL 56 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.86 1sq4A1 VAL 56 HG23 -0.30 -0.01 -0.01 -0.04 0.95 0.58 1sq4A1 ILE 57 H 0.01 0.43 0.15 -0.55 8.25 8.29 1sq4A1 ILE 57 HA -0.06 0.13 0.65 -0.75 4.18 4.15 1sq4A1 ILE 57 HB -0.10 0.10 -0.12 -0.04 1.89 1.73 1sq4A1 ILE 57 HG12 -1.09 -0.03 -0.06 -0.04 1.49 0.27 1sq4A1 ILE 57 HG13 -0.56 -0.07 -0.06 -0.04 1.21 0.47 1sq4A1 ILE 57 HG23 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1sq4A1 ILE 57 HD13 -0.19 0.02 -0.12 -0.04 0.88 0.55 1sq4A1 ALA 58 H -0.06 0.32 0.07 -0.55 8.40 8.18 1sq4A1 ALA 58 HA -0.13 0.15 0.72 -0.75 4.34 4.33 1sq4A1 ALA 58 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.33 1sq4A1 ARG 59 H -0.22 0.25 0.19 -0.55 8.46 8.12 1sq4A1 ARG 59 HA -0.26 0.17 0.39 -0.75 4.34 3.89 1sq4A1 ARG 59 HB2 -0.10 0.06 -0.09 -0.04 1.90 1.73 1sq4A1 ARG 59 HB3 -0.10 -0.04 0.08 -0.04 1.80 1.69 1sq4A1 ARG 59 HG2 -0.13 0.21 0.09 -0.04 1.67 1.80 1sq4A1 ARG 59 HG3 -0.10 -0.07 -0.08 -0.04 1.67 1.37 1sq4A1 ARG 59 HD2 -0.07 -0.03 -0.03 -0.04 3.22 3.05 1sq4A1 ARG 59 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.04 1sq4A1 PRO 60 HA 0.07 0.07 0.29 -0.51 4.44 4.36 1sq4A1 PRO 60 HB2 -0.18 0.02 -0.11 -0.04 2.28 1.96 1sq4A1 PRO 60 HB3 0.25 0.05 -0.06 -0.04 2.02 2.21 1sq4A1 PRO 60 HG2 -0.25 0.02 -0.09 -0.04 2.03 1.67 1sq4A1 PRO 60 HG3 0.04 0.04 -0.21 -0.04 2.03 1.86 1sq4A1 PRO 60 HD2 -1.17 0.10 0.04 -0.04 3.68 2.61 1sq4A1 PRO 60 HD3 -0.49 -0.04 -0.12 -0.04 3.65 2.96 1sq4A1 LEU 61 H -0.24 0.18 -0.31 -0.55 8.37 7.44 1sq4A1 LEU 61 HA 0.06 0.12 0.71 -0.75 4.35 4.49 1sq4A1 LEU 61 HB2 0.26 -0.06 -0.25 -0.04 1.64 1.55 1sq4A1 LEU 61 HB3 0.19 0.12 -0.21 -0.04 1.64 1.70 1sq4A1 LEU 61 HG 0.15 -0.04 -0.02 -0.04 1.64 1.69 1sq4A1 LEU 61 HD13 0.33 0.00 -0.05 -0.04 0.93 1.17 1sq4A1 LEU 61 HD23 0.27 0.03 -0.33 -0.04 0.89 0.81 1sq4A1 SER 62 H 0.03 0.08 0.05 -0.55 8.46 8.07 1sq4A1 SER 62 HA -0.01 0.10 0.32 -0.75 4.49 4.15 1sq4A1 SER 62 HB2 0.01 -0.08 0.11 -0.04 3.95 3.96 1sq4A1 SER 62 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 1sq4A1 GLY 63 H 0.03 0.06 0.13 -0.55 8.43 8.11 1sq4A1 GLY 63 HA2 0.09 -0.03 0.30 -0.51 4.01 3.86 1sq4A1 GLY 63 HA3 0.13 0.15 0.60 -0.51 4.01 4.39 1sq4A1 PHE 64 H 0.30 0.18 0.11 -0.55 8.34 8.38 1sq4A1 PHE 64 HA 0.08 -0.01 0.51 -0.75 4.62 4.45 1sq4A1 PHE 64 HB2 0.09 -0.06 0.16 -0.04 3.15 3.30 1sq4A1 PHE 64 HB3 0.15 0.12 0.27 -0.04 3.06 3.56 1sq4A1 PHE 64 HD2 0.13 0.00 0.04 -0.04 7.28 7.42 1sq4A1 PHE 64 HE2 0.08 0.02 -0.00 -0.04 7.38 7.45 1sq4A1 PHE 64 HZ 0.05 0.05 -0.00 -0.04 7.32 7.38 1sq4A1 ALA 65 H -0.06 0.40 0.16 -0.55 8.40 8.36 1sq4A1 ALA 65 HA 0.15 0.13 0.67 -0.75 4.34 4.54 1sq4A1 ALA 65 HB3 -0.17 0.05 -0.07 -0.04 1.41 1.17 1sq4A1 GLU 66 H -0.29 0.13 0.05 -0.55 8.60 7.95 1sq4A1 GLU 66 HA -0.14 0.26 0.91 -0.75 4.29 4.55 1sq4A1 GLU 66 HB2 -0.21 -0.01 0.05 -0.04 2.09 1.88 1sq4A1 GLU 66 HB3 -0.14 0.01 0.17 -0.04 1.99 1.99 1sq4A1 GLU 66 HG2 -0.11 0.10 -0.11 -0.04 2.34 2.18 1sq4A1 GLU 66 HG3 -0.14 -0.09 -0.15 -0.04 2.34 1.92 1sq4A1 THR 67 H -0.10 0.06 -0.03 -0.55 8.28 7.65 1sq4A1 THR 67 HA -0.23 0.09 0.58 -0.75 4.39 4.07 1sq4A1 THR 67 HB 0.02 0.00 0.08 -0.04 4.32 4.38 1sq4A1 THR 67 HG23 -0.52 0.02 -0.09 -0.04 1.22 0.59 1sq4A1 PHE 68 H 0.16 0.01 -0.03 -0.55 8.34 7.92 1sq4A1 PHE 68 HA -0.06 0.45 1.07 -0.75 4.62 5.33 1sq4A1 PHE 68 HB2 0.34 -0.07 -0.02 -0.04 3.15 3.36 1sq4A1 PHE 68 HB3 -0.06 0.02 -0.03 -0.04 3.06 2.95 1sq4A1 PHE 68 HD2 0.25 0.07 -0.12 -0.04 7.28 7.45 1sq4A1 PHE 68 HE2 0.21 -0.02 -0.18 -0.04 7.38 7.34 1sq4A1 PHE 68 HZ 0.18 0.19 -0.65 -0.04 7.32 6.99 1sq4A1 SER 69 H -0.05 0.51 0.32 -0.55 8.46 8.70 1sq4A1 SER 69 HA -0.16 0.10 0.73 -0.75 4.49 4.41 1sq4A1 SER 69 HB2 -0.21 -0.00 0.03 -0.04 3.95 3.73 1sq4A1 SER 69 HB3 -0.24 0.02 -0.18 -0.04 3.93 3.48 1sq4A1 GLN 70 H -0.22 0.32 0.15 -0.55 8.47 8.17 1sq4A1 GLN 70 HA -0.42 0.31 1.06 -0.75 4.36 4.56 1sq4A1 GLN 70 HB2 -0.38 -0.06 -0.08 -0.04 2.15 1.60 1sq4A1 GLN 70 HB3 -0.17 0.20 0.15 -0.04 2.02 2.15 1sq4A1 GLN 70 HG2 -0.11 0.05 -0.33 -0.04 2.40 1.97 1sq4A1 GLN 70 HG3 -0.09 -0.05 -0.07 -0.04 2.39 2.15 1sq4A1 GLN 70 HE21 0.34 -0.04 -0.13 -0.04 6.97 7.11 1sq4A1 GLN 70 HE22 0.40 -0.00 -0.11 -0.04 7.69 7.94 1sq4A1 TYR 71 H -0.20 0.39 0.33 -0.55 8.29 8.25 1sq4A1 TYR 71 HA -0.17 0.35 1.02 -0.75 4.56 5.01 1sq4A1 TYR 71 HB2 -0.12 -0.09 -0.05 -0.04 3.06 2.76 1sq4A1 TYR 71 HB3 -0.21 0.08 -0.10 -0.04 2.98 2.71 1sq4A1 TYR 71 HD2 -0.37 0.13 -0.23 -0.04 7.15 6.64 1sq4A1 TYR 71 HE2 -0.68 -0.03 -0.13 -0.04 6.85 5.96 1sq4A1 ILE 72 H 0.01 0.68 0.17 -0.55 8.25 8.55 1sq4A1 ILE 72 HA -0.29 0.17 1.02 -0.75 4.18 4.32 1sq4A1 ILE 72 HB 0.17 0.08 0.24 -0.04 1.89 2.34 1sq4A1 ILE 72 HG12 -1.17 -0.03 -0.08 -0.04 1.49 0.17 1sq4A1 ILE 72 HG13 -0.26 -0.02 -0.33 -0.04 1.21 0.56 1sq4A1 ILE 72 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1sq4A1 ILE 72 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.68 1sq4A1 VAL 73 H -0.46 0.41 0.15 -0.55 8.24 7.79 1sq4A1 VAL 73 HA -0.26 0.32 0.81 -0.75 4.13 4.24 1sq4A1 VAL 73 HB -1.48 -0.10 -0.02 -0.04 2.12 0.48 1sq4A1 VAL 73 HG13 -0.21 -0.00 -0.32 -0.04 0.97 0.40 1sq4A1 VAL 73 HG23 -0.27 -0.02 -0.23 -0.04 0.95 0.38 1sq4A1 GLU 74 H -0.15 0.99 0.31 -0.55 8.60 9.20 1sq4A1 GLU 74 HA 0.08 0.25 1.11 -0.75 4.29 4.98 1sq4A1 GLU 74 HB2 0.21 -0.01 -0.03 -0.04 2.09 2.23 1sq4A1 GLU 74 HB3 -0.04 0.11 0.22 -0.04 1.99 2.24 1sq4A1 GLU 74 HG2 0.07 -0.05 -0.29 -0.04 2.34 2.02 1sq4A1 GLU 74 HG3 0.19 -0.03 -0.06 -0.04 2.34 2.39 1sq4A1 LEU 75 H 0.12 0.52 0.29 -0.55 8.37 8.75 1sq4A1 LEU 75 HA 0.04 0.39 1.10 -0.75 4.35 5.13 1sq4A1 LEU 75 HB2 0.14 -0.11 0.07 -0.04 1.64 1.69 1sq4A1 LEU 75 HB3 0.10 0.01 -0.06 -0.04 1.64 1.66 1sq4A1 LEU 75 HG 0.36 0.00 -0.31 -0.04 1.64 1.65 1sq4A1 LEU 75 HD13 0.31 -0.01 -0.31 -0.04 0.93 0.88 1sq4A1 LEU 75 HD23 0.32 0.04 -0.23 -0.04 0.89 0.99 1sq4A1 ALA 76 H -0.10 0.56 0.26 -0.55 8.40 8.57 1sq4A1 ALA 76 HA -0.90 0.02 0.57 -0.75 4.34 3.28 1sq4A1 ALA 76 HB3 -0.22 -0.01 0.09 -0.04 1.41 1.23 1sq4A1 PRO 77 HA -0.00 0.12 0.39 -0.51 4.44 4.44 1sq4A1 PRO 77 HB2 0.01 -0.07 0.05 -0.04 2.28 2.23 1sq4A1 PRO 77 HB3 0.02 0.15 0.13 -0.04 2.02 2.28 1sq4A1 PRO 77 HG2 0.09 0.07 -0.02 -0.04 2.03 2.13 1sq4A1 PRO 77 HG3 0.09 -0.00 -0.56 -0.04 2.03 1.52 1sq4A1 PRO 77 HD2 -0.03 0.05 0.14 -0.04 3.68 3.79 1sq4A1 PRO 77 HD3 -0.11 0.07 0.05 -0.04 3.65 3.62 1sq4A1 ASN 78 H 0.00 0.57 0.35 -0.55 8.53 8.91 1sq4A1 ASN 78 HA -0.01 0.01 0.37 -0.75 4.76 4.38 1sq4A1 ASN 78 HB2 -0.00 -0.08 -0.26 -0.04 2.88 2.50 1sq4A1 ASN 78 HB3 -0.00 0.18 0.13 -0.04 2.79 3.05 1sq4A1 ASN 78 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.91 1sq4A1 ASN 78 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 1sq4A1 GLY 79 H 0.00 0.49 -0.23 -0.55 8.43 8.15 1sq4A1 GLY 79 HA2 0.04 0.04 0.45 -0.51 4.01 4.03 1sq4A1 GLY 79 HA3 0.05 0.12 0.38 -0.51 4.01 4.05 1sq4A1 GLY 80 H 0.16 0.56 0.38 -0.55 8.43 8.99 1sq4A1 GLY 80 HA2 0.23 -0.01 0.26 -0.51 4.01 3.98 1sq4A1 GLY 80 HA3 -0.04 0.25 0.94 -0.51 4.01 4.65 1sq4A1 SER 81 H -0.41 0.64 0.38 -0.55 8.46 8.52 1sq4A1 SER 81 HA -0.40 0.04 0.62 -0.75 4.49 3.99 1sq4A1 SER 81 HB2 -1.46 0.22 0.10 -0.04 3.95 2.77 1sq4A1 SER 81 HB3 -2.15 -0.08 -0.11 -0.04 3.93 1.54 1sq4A1 ASP 82 H -0.30 0.20 0.18 -0.55 8.40 7.93 1sq4A1 ASP 82 HA -0.28 0.19 0.96 -0.75 4.63 4.75 1sq4A1 ASP 82 HB2 -0.19 -0.01 0.08 -0.04 2.71 2.55 1sq4A1 ASP 82 HB3 -0.18 0.00 0.15 -0.04 2.70 2.64 1sq4A1 LYS 83 H -0.39 0.09 -0.17 -0.55 8.42 7.39 1sq4A1 LYS 83 HA -0.26 0.18 0.65 -0.75 4.32 4.13 1sq4A1 LYS 83 HB2 -0.41 -0.03 0.10 -0.04 1.87 1.48 1sq4A1 LYS 83 HB3 -0.32 0.04 0.08 -0.04 1.79 1.56 1sq4A1 LYS 83 HG2 -0.27 0.05 0.00 -0.04 1.46 1.20 1sq4A1 LYS 83 HG3 -0.28 -0.03 -0.60 -0.04 1.46 0.51 1sq4A1 LYS 83 HD2 -0.33 -0.03 -0.05 -0.04 1.69 1.24 1sq4A1 LYS 83 HD3 -0.60 -0.04 -0.04 -0.04 1.68 0.95 1sq4A1 LYS 83 HE2 -0.93 0.04 -0.02 -0.04 2.99 2.04 1sq4A1 LYS 83 HE3 -0.37 0.02 -0.01 -0.04 2.99 2.59 1sq4A1 PRO 84 HA -0.16 0.10 0.33 -0.51 4.44 4.20 1sq4A1 PRO 84 HB2 -0.16 0.04 -0.13 -0.04 2.28 1.99 1sq4A1 PRO 84 HB3 -0.64 -0.03 -0.00 -0.04 2.02 1.30 1sq4A1 PRO 84 HG2 -0.94 -0.05 -0.01 -0.04 2.03 0.99 1sq4A1 PRO 84 HG3 -1.38 0.01 -0.18 -0.04 2.03 0.43 1sq4A1 PRO 84 HD2 -0.44 0.22 -0.03 -0.04 3.68 3.39 1sq4A1 PRO 84 HD3 -0.53 0.08 -0.23 -0.04 3.65 2.92 1sq4A1 GLU 85 H -0.07 0.16 -0.13 -0.55 8.60 8.02 1sq4A1 GLU 85 HA 0.49 0.16 0.88 -0.75 4.29 5.05 1sq4A1 GLU 85 HB2 0.54 0.01 -0.12 -0.04 2.09 2.48 1sq4A1 GLU 85 HB3 0.25 0.05 -0.04 -0.04 1.99 2.21 1sq4A1 GLU 85 HG2 0.30 0.16 -0.08 -0.04 2.34 2.68 1sq4A1 GLU 85 HG3 0.23 -0.13 -0.20 -0.04 2.34 2.20 1sq4A1 GLN 86 H 0.25 0.10 0.12 -0.55 8.47 8.40 1sq4A1 GLN 86 HA 0.11 0.21 0.77 -0.75 4.36 4.70 1sq4A1 GLN 86 HB2 0.17 -0.02 0.04 -0.04 2.15 2.30 1sq4A1 GLN 86 HB3 0.14 -0.04 0.05 -0.04 2.02 2.12 1sq4A1 GLN 86 HG2 0.30 0.11 -0.17 -0.04 2.40 2.59 1sq4A1 GLN 86 HG3 0.27 -0.04 -0.04 -0.04 2.39 2.53 1sq4A1 GLN 86 HE21 0.06 -0.04 -0.04 -0.04 6.97 6.91 1sq4A1 GLN 86 HE22 0.47 -0.06 -0.04 -0.04 7.69 8.03 1sq4A1 ASP 87 H 0.17 0.03 0.03 -0.55 8.40 8.09 1sq4A1 ASP 87 HA 0.09 0.21 0.75 -0.75 4.63 4.92 1sq4A1 ASP 87 HB2 0.14 0.03 0.07 -0.04 2.71 2.91 1sq4A1 ASP 87 HB3 0.16 0.01 0.15 -0.04 2.70 2.99 1sq4A1 PRO 88 HA 0.06 0.12 0.41 -0.51 4.44 4.52 1sq4A1 PRO 88 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 1sq4A1 PRO 88 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 1sq4A1 PRO 88 HG2 0.00 -0.01 0.05 -0.04 2.03 2.04 1sq4A1 PRO 88 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 1sq4A1 PRO 88 HD2 0.04 0.03 0.29 -0.04 3.68 4.00 1sq4A1 PRO 88 HD3 0.05 0.33 0.27 -0.04 3.65 4.26 1sq4A1 ASN 89 H 0.03 0.04 -0.27 -0.55 8.53 7.79 1sq4A1 ASN 89 HA 0.06 0.23 0.81 -0.75 4.76 5.11 1sq4A1 ASN 89 HB2 -0.24 -0.03 0.03 -0.04 2.88 2.60 1sq4A1 ASN 89 HB3 -0.04 0.06 0.16 -0.04 2.79 2.93 1sq4A1 ASN 89 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.92 1sq4A1 ASN 89 HD22 0.04 0.08 0.03 -0.04 7.74 7.85 1sq4A1 ALA 90 H 0.14 0.20 -0.30 -0.55 8.40 7.90 1sq4A1 ALA 90 HA 0.23 0.16 0.55 -0.75 4.34 4.52 1sq4A1 ALA 90 HB3 0.17 0.01 0.04 -0.04 1.41 1.59 1sq4A1 GLU 91 H 0.14 0.69 0.48 -0.55 8.60 9.37 1sq4A1 GLU 91 HA -0.04 0.16 0.69 -0.75 4.29 4.34 1sq4A1 GLU 91 HB2 0.01 0.07 0.18 -0.04 2.09 2.31 1sq4A1 GLU 91 HB3 0.13 -0.07 0.13 -0.04 1.99 2.14 1sq4A1 GLU 91 HG2 0.21 0.35 0.13 -0.04 2.34 2.98 1sq4A1 GLU 91 HG3 0.23 -0.01 -0.22 -0.04 2.34 2.30 1sq4A1 ALA 92 H -0.27 0.63 0.32 -0.55 8.40 8.53 1sq4A1 ALA 92 HA 0.10 0.42 0.87 -0.75 4.34 4.97 1sq4A1 ALA 92 HB3 0.25 -0.04 -0.14 -0.04 1.41 1.43 1sq4A1 VAL 93 H 0.11 0.35 0.26 -0.55 8.24 8.42 1sq4A1 VAL 93 HA -0.21 0.34 0.99 -0.75 4.13 4.50 1sq4A1 VAL 93 HB -0.07 -0.07 0.12 -0.04 2.12 2.06 1sq4A1 VAL 93 HG13 -0.65 -0.00 -0.15 -0.04 0.97 0.13 1sq4A1 VAL 93 HG23 0.16 -0.01 -0.19 -0.04 0.95 0.87 1sq4A1 LEU 94 H -0.26 0.68 0.37 -0.55 8.37 8.60 1sq4A1 LEU 94 HA 0.11 0.38 1.05 -0.75 4.35 5.13 1sq4A1 LEU 94 HB2 -0.24 -0.03 0.10 -0.04 1.64 1.43 1sq4A1 LEU 94 HB3 -0.19 -0.02 -0.08 -0.04 1.64 1.31 1sq4A1 LEU 94 HG -0.15 0.03 -0.10 -0.04 1.64 1.38 1sq4A1 LEU 94 HD13 -0.32 0.02 -0.20 -0.04 0.93 0.39 1sq4A1 LEU 94 HD23 -0.35 -0.02 -0.16 -0.04 0.89 0.32 1sq4A1 PHE 95 H 0.26 0.48 0.26 -0.55 8.34 8.78 1sq4A1 PHE 95 HA -0.09 0.47 1.06 -0.75 4.62 5.30 1sq4A1 PHE 95 HB2 -0.17 0.01 -0.16 -0.04 3.15 2.79 1sq4A1 PHE 95 HB3 -0.05 -0.07 0.16 -0.04 3.06 3.06 1sq4A1 PHE 95 HD2 -0.12 -0.00 -0.09 -0.04 7.28 7.03 1sq4A1 PHE 95 HE2 -0.09 -0.02 -0.08 -0.04 7.38 7.15 1sq4A1 PHE 95 HZ -0.37 -0.04 -0.07 -0.04 7.32 6.79 1sq4A1 VAL 96 H -0.28 0.47 0.17 -0.55 8.24 8.04 1sq4A1 VAL 96 HA 0.02 0.07 0.74 -0.75 4.13 4.20 1sq4A1 VAL 96 HB -0.10 -0.05 -0.03 -0.04 2.12 1.89 1sq4A1 VAL 96 HG13 -0.19 -0.01 0.11 -0.04 0.97 0.84 1sq4A1 VAL 96 HG23 -0.03 0.01 -0.31 -0.04 0.95 0.59 1sq4A1 VAL 97 H 0.01 0.66 0.51 -0.55 8.24 8.87 1sq4A1 VAL 97 HA -0.34 0.10 0.99 -0.75 4.13 4.13 1sq4A1 VAL 97 HB 0.19 0.03 -0.08 -0.04 2.12 2.22 1sq4A1 VAL 97 HG13 0.07 0.02 -0.09 -0.04 0.97 0.93 1sq4A1 VAL 97 HG23 0.18 0.02 -0.10 -0.04 0.95 1.02 1sq4A1 GLU 98 H 0.06 0.40 0.27 -0.55 8.60 8.79 1sq4A1 GLU 98 HA 0.10 0.08 0.69 -0.75 4.29 4.40 1sq4A1 GLU 98 HB2 0.12 0.13 -0.28 -0.04 2.09 2.02 1sq4A1 GLU 98 HB3 0.13 -0.05 0.00 -0.04 1.99 2.03 1sq4A1 GLU 98 HG2 0.11 -0.02 -0.08 -0.04 2.34 2.30 1sq4A1 GLU 98 HG3 0.11 -0.00 0.12 -0.04 2.34 2.53 1sq4A1 GLY 99 H 0.07 0.10 0.16 -0.55 8.43 8.23 1sq4A1 GLY 99 HA2 0.06 -0.01 0.37 -0.51 4.01 3.92 1sq4A1 GLY 99 HA3 0.08 0.26 0.76 -0.51 4.01 4.59 1sq4A1 GLU 100 H 0.04 0.23 0.14 -0.55 8.60 8.46 1sq4A1 GLU 100 HA 0.00 0.23 0.94 -0.75 4.29 4.71 1sq4A1 GLU 100 HB2 0.02 0.01 -0.07 -0.04 2.09 2.01 1sq4A1 GLU 100 HB3 0.02 -0.10 0.10 -0.04 1.99 1.97 1sq4A1 GLU 100 HG2 -0.00 0.08 -0.29 -0.04 2.34 2.09 1sq4A1 GLU 100 HG3 0.01 0.10 -0.04 -0.04 2.34 2.37 1sq4A1 LEU 101 H -0.04 0.26 0.13 -0.55 8.37 8.18 1sq4A1 LEU 101 HA -0.05 0.18 0.90 -0.75 4.35 4.63 1sq4A1 LEU 101 HB2 -0.15 0.00 -0.15 -0.04 1.64 1.31 1sq4A1 LEU 101 HB3 -0.18 0.01 -0.03 -0.04 1.64 1.40 1sq4A1 LEU 101 HG -0.26 -0.00 -0.27 -0.04 1.64 1.07 1sq4A1 LEU 101 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.62 1sq4A1 LEU 101 HD23 -0.99 0.00 -0.20 -0.04 0.89 -0.34 1sq4A1 SER 102 H -0.06 0.57 0.33 -0.55 8.46 8.74 1sq4A1 SER 102 HA -0.02 0.30 1.02 -0.75 4.49 5.03 1sq4A1 SER 102 HB2 -0.02 -0.10 0.02 -0.04 3.95 3.81 1sq4A1 SER 102 HB3 -0.04 0.07 0.26 -0.04 3.93 4.18 1sq4A1 LEU 103 H 0.00 0.63 0.31 -0.55 8.37 8.76 1sq4A1 LEU 103 HA -0.04 0.31 1.14 -0.75 4.35 5.01 1sq4A1 LEU 103 HB2 -0.12 -0.01 -0.08 -0.04 1.64 1.39 1sq4A1 LEU 103 HB3 -0.02 0.01 0.11 -0.04 1.64 1.69 1sq4A1 LEU 103 HG 0.02 -0.05 -0.46 -0.04 1.64 1.10 1sq4A1 LEU 103 HD13 -0.01 0.04 -0.14 -0.04 0.93 0.78 1sq4A1 LEU 103 HD23 -0.23 0.00 -0.14 -0.04 0.89 0.48 1sq4A1 THR 104 H 0.01 0.70 0.31 -0.55 8.28 8.76 1sq4A1 THR 104 HA 0.03 0.19 0.79 -0.75 4.39 4.66 1sq4A1 THR 104 HB -0.02 -0.01 0.18 -0.04 4.32 4.43 1sq4A1 THR 104 HG23 -0.02 -0.03 -0.21 -0.04 1.22 0.92 1sq4A1 LEU 105 H 0.16 0.78 0.17 -0.55 8.37 8.92 1sq4A1 LEU 105 HA 0.07 0.22 1.08 -0.75 4.35 4.96 1sq4A1 LEU 105 HB2 -0.05 -0.04 -0.17 -0.04 1.64 1.33 1sq4A1 LEU 105 HB3 0.04 0.04 0.04 -0.04 1.64 1.72 1sq4A1 LEU 105 HG -0.03 -0.01 -0.19 -0.04 1.64 1.37 1sq4A1 LEU 105 HD13 -0.15 0.02 -0.02 -0.04 0.93 0.74 1sq4A1 LEU 105 HD23 -0.22 0.02 -0.08 -0.04 0.89 0.57 1sq4A1 GLN 106 H 0.04 0.43 0.20 -0.55 8.47 8.59 1sq4A1 GLN 106 HA 0.02 0.02 0.37 -0.75 4.36 4.02 1sq4A1 GLN 106 HB2 0.05 -0.01 -0.40 -0.04 2.15 1.75 1sq4A1 GLN 106 HB3 0.05 0.04 0.26 -0.04 2.02 2.34 1sq4A1 GLN 106 HG2 0.04 0.00 0.04 -0.04 2.40 2.44 1sq4A1 GLN 106 HG3 0.03 -0.02 0.07 -0.04 2.39 2.42 1sq4A1 GLN 106 HE21 -0.01 0.06 0.06 -0.04 6.97 7.03 1sq4A1 GLN 106 HE22 0.02 -0.03 0.06 -0.04 7.69 7.70 1sq4A1 GLY 107 H 0.01 0.09 -0.17 -0.55 8.43 7.82 1sq4A1 GLY 107 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.64 1sq4A1 GLY 107 HA3 -0.00 0.02 0.30 -0.51 4.01 3.82 1sq4A1 GLN 108 H 0.02 0.12 -0.62 -0.55 8.47 7.45 1sq4A1 GLN 108 HA -0.09 0.05 0.74 -0.75 4.36 4.31 1sq4A1 GLN 108 HB2 0.00 0.09 -0.12 -0.04 2.15 2.08 1sq4A1 GLN 108 HB3 0.12 0.21 0.08 -0.04 2.02 2.39 1sq4A1 GLN 108 HG2 -0.13 -0.03 -0.08 -0.04 2.40 2.11 1sq4A1 GLN 108 HG3 -0.56 0.05 -0.27 -0.04 2.39 1.58 1sq4A1 GLN 108 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.88 1sq4A1 GLN 108 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1sq4A1 VAL 109 H -0.14 0.13 0.09 -0.55 8.24 7.76 1sq4A1 VAL 109 HA -0.05 0.23 0.83 -0.75 4.13 4.38 1sq4A1 VAL 109 HB -0.09 -0.03 0.08 -0.04 2.12 2.05 1sq4A1 VAL 109 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 1sq4A1 VAL 109 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.76 1sq4A1 HIS 110 H 0.08 0.88 0.44 -0.55 8.41 9.26 1sq4A1 HIS 110 HA -0.01 0.16 1.06 -0.75 4.63 5.09 1sq4A1 HIS 110 HB2 -0.03 -0.04 0.13 -0.04 3.26 3.28 1sq4A1 HIS 110 HB3 -0.01 0.03 0.01 -0.04 3.20 3.19 1sq4A1 HIS 110 HD2 0.03 -0.00 -0.05 -0.04 6.97 6.90 1sq4A1 HIS 110 HE1 -0.00 0.15 -0.02 -0.04 7.75 7.84 1sq4A1 ALA 111 H 0.05 0.20 0.10 -0.55 8.40 8.20 1sq4A1 ALA 111 HA 0.01 0.21 0.66 -0.75 4.34 4.47 1sq4A1 ALA 111 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1sq4A1 GLN 113 HA 0.01 -0.03 0.25 -0.75 4.36 3.84 1sq4A1 GLN 113 HB2 0.04 -0.02 0.02 -0.04 2.15 2.14 1sq4A1 GLN 113 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 1sq4A1 GLN 113 HG2 0.03 0.07 -0.27 -0.04 2.40 2.19 1sq4A1 GLN 113 HG3 0.03 -0.03 -0.03 -0.04 2.39 2.33 1sq4A1 GLN 113 HE21 0.03 -0.08 -0.06 -0.04 6.97 6.82 1sq4A1 GLN 113 HE22 0.03 0.07 -0.01 -0.04 7.69 7.74 1sq4A1 PRO 114 HA -0.14 0.04 0.20 -0.51 4.44 4.03 1sq4A1 PRO 114 HB2 0.16 -0.01 0.05 -0.04 2.28 2.44 1sq4A1 PRO 114 HB3 0.12 0.17 -0.21 -0.04 2.02 2.06 1sq4A1 PRO 114 HG2 0.08 -0.09 0.08 -0.04 2.03 2.06 1sq4A1 PRO 114 HG3 0.04 0.01 -0.07 -0.04 2.03 1.98 1sq4A1 PRO 114 HD2 0.05 0.01 0.15 -0.04 3.68 3.85 1sq4A1 PRO 114 HD3 0.03 0.23 0.16 -0.04 3.65 4.03 1sq4A1 GLY 115 H -0.57 0.80 0.35 -0.55 8.43 8.47 1sq4A1 GLY 115 HA2 -0.45 -0.02 0.35 -0.51 4.01 3.38 1sq4A1 GLY 115 HA3 0.06 0.06 0.80 -0.51 4.01 4.43 1sq4A1 GLY 116 H -0.15 0.68 0.11 -0.55 8.43 8.53 1sq4A1 GLY 116 HA2 0.07 0.04 0.55 -0.51 4.01 4.16 1sq4A1 GLY 116 HA3 -0.04 0.08 0.34 -0.51 4.01 3.88 1sq4A1 TYR 117 H 0.22 0.88 0.52 -0.55 8.29 9.35 1sq4A1 TYR 117 HA 0.06 0.33 1.10 -0.75 4.56 5.30 1sq4A1 TYR 117 HB2 0.11 -0.02 -0.02 -0.04 3.06 3.09 1sq4A1 TYR 117 HB3 0.12 -0.11 -0.00 -0.04 2.98 2.95 1sq4A1 TYR 117 HD2 -0.28 -0.04 -0.24 -0.04 7.15 6.55 1sq4A1 TYR 117 HE2 -0.38 0.04 -0.10 -0.04 6.85 6.37 1sq4A1 ALA 118 H -0.34 0.65 0.38 -0.55 8.40 8.55 1sq4A1 ALA 118 HA -0.15 0.28 1.15 -0.75 4.34 4.87 1sq4A1 ALA 118 HB3 -0.24 -0.03 -0.03 -0.04 1.41 1.08 1sq4A1 PHE 119 H -0.41 0.55 0.33 -0.55 8.34 8.26 1sq4A1 PHE 119 HA -0.31 0.28 1.10 -0.75 4.62 4.94 1sq4A1 PHE 119 HB2 -0.44 -0.02 0.01 -0.04 3.15 2.66 1sq4A1 PHE 119 HB3 -1.24 -0.03 0.16 -0.04 3.06 1.91 1sq4A1 PHE 119 HD2 -0.02 0.00 -0.14 -0.04 7.28 7.08 1sq4A1 PHE 119 HE2 0.09 -0.01 -0.23 -0.04 7.38 7.19 1sq4A1 PHE 119 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1sq4A1 ILE 120 H -0.73 0.63 0.17 -0.55 8.25 7.77 1sq4A1 ILE 120 HA -0.47 0.14 0.88 -0.75 4.18 3.97 1sq4A1 ILE 120 HB -0.46 -0.07 0.05 -0.04 1.89 1.37 1sq4A1 ILE 120 HG12 -0.56 0.02 -0.29 -0.04 1.49 0.62 1sq4A1 ILE 120 HG13 -0.50 -0.04 -0.41 -0.04 1.21 0.22 1sq4A1 ILE 120 HG23 -0.50 0.03 -0.15 -0.04 0.93 0.27 1sq4A1 ILE 120 HD13 -1.29 -0.01 -0.21 -0.04 0.88 -0.67 1sq4A1 PRO 121 HA -0.38 0.12 0.60 -0.51 4.44 4.26 1sq4A1 PRO 121 HB2 -0.12 0.06 0.02 -0.04 2.28 2.20 1sq4A1 PRO 121 HB3 -0.01 0.26 0.03 -0.04 2.02 2.26 1sq4A1 PRO 121 HG2 -0.10 -0.06 0.07 -0.04 2.03 1.90 1sq4A1 PRO 121 HG3 -0.03 -0.05 0.10 -0.04 2.03 2.01 1sq4A1 PRO 121 HD2 -0.24 0.02 0.28 -0.04 3.68 3.70 1sq4A1 PRO 121 HD3 -0.21 0.19 -0.05 -0.04 3.65 3.54 1sq4A1 PRO 122 HA 0.00 0.29 0.27 -0.51 4.44 4.49 1sq4A1 PRO 122 HB2 0.05 0.05 -0.00 -0.04 2.28 2.34 1sq4A1 PRO 122 HB3 0.09 0.06 -0.08 -0.04 2.02 2.05 1sq4A1 PRO 122 HG2 -0.16 -0.01 0.10 -0.04 2.03 1.91 1sq4A1 PRO 122 HG3 -0.40 0.01 0.07 -0.04 2.03 1.67 1sq4A1 PRO 122 HD2 -0.31 0.12 0.21 -0.04 3.68 3.66 1sq4A1 PRO 122 HD3 -0.28 0.12 0.23 -0.04 3.65 3.68 1sq4A1 GLY 123 H 0.05 0.22 0.12 -0.55 8.43 8.27 1sq4A1 GLY 123 HA2 0.04 -0.07 0.36 -0.51 4.01 3.83 1sq4A1 GLY 123 HA3 0.02 0.01 0.49 -0.51 4.01 4.02 1sq4A1 ALA 124 H -0.01 0.50 -0.42 -0.55 8.40 7.93 1sq4A1 ALA 124 HA 0.01 -0.04 0.47 -0.75 4.34 4.02 1sq4A1 ALA 124 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.34 1sq4A1 ASP 125 H 0.03 0.04 0.23 -0.55 8.40 8.15 1sq4A1 ASP 125 HA 0.04 0.15 0.65 -0.75 4.63 4.72 1sq4A1 ASP 125 HB2 0.01 -0.12 0.16 -0.04 2.71 2.72 1sq4A1 ASP 125 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 1sq4A1 TYR 126 H -0.09 0.35 0.29 -0.55 8.29 8.30 1sq4A1 TYR 126 HA -0.07 0.21 0.68 -0.75 4.56 4.63 1sq4A1 TYR 126 HB2 -0.10 0.01 0.11 -0.04 3.06 3.04 1sq4A1 TYR 126 HB3 -0.08 0.03 -0.32 -0.04 2.98 2.56 1sq4A1 TYR 126 HD2 -0.12 0.11 -0.23 -0.04 7.15 6.88 1sq4A1 TYR 126 HE2 -0.13 0.01 -0.18 -0.04 6.85 6.51 1sq4A1 LYS 127 H 0.06 0.36 0.33 -0.55 8.42 8.61 1sq4A1 LYS 127 HA -0.47 0.09 0.54 -0.75 4.32 3.73 1sq4A1 LYS 127 HB2 -0.23 0.16 0.22 -0.04 1.87 1.97 1sq4A1 LYS 127 HB3 -0.27 0.15 0.19 -0.04 1.79 1.82 1sq4A1 LYS 127 HG2 -0.09 -0.07 -0.16 -0.04 1.46 1.09 1sq4A1 LYS 127 HG3 -0.10 -0.06 -0.06 -0.04 1.46 1.20 1sq4A1 LYS 127 HD2 -0.14 -0.01 -0.02 -0.04 1.69 1.48 1sq4A1 LYS 127 HD3 -0.14 0.10 -0.03 -0.04 1.68 1.57 1sq4A1 LYS 127 HE2 -0.07 -0.03 -0.08 -0.04 2.99 2.77 1sq4A1 LYS 127 HE3 -0.07 -0.03 -0.08 -0.04 2.99 2.76 1sq4A1 VAL 128 H -0.32 0.35 0.31 -0.55 8.24 8.03 1sq4A1 VAL 128 HA -0.10 0.37 1.23 -0.75 4.13 4.88 1sq4A1 VAL 128 HB -0.13 0.02 -0.04 -0.04 2.12 1.93 1sq4A1 VAL 128 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.63 1sq4A1 VAL 128 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.88 1sq4A1 ARG 129 H -0.07 0.60 0.40 -0.55 8.46 8.83 1sq4A1 ARG 129 HA -0.04 0.34 0.93 -0.75 4.34 4.81 1sq4A1 ARG 129 HB2 -0.09 0.02 -0.32 -0.04 1.90 1.47 1sq4A1 ARG 129 HB3 -0.05 -0.07 -0.05 -0.04 1.80 1.59 1sq4A1 ARG 129 HG2 -0.05 -0.07 -0.15 -0.04 1.67 1.36 1sq4A1 ARG 129 HG3 -0.03 -0.06 -0.34 -0.04 1.67 1.20 1sq4A1 ARG 129 HD2 -0.03 0.01 -0.19 -0.04 3.22 2.98 1sq4A1 ARG 129 HD3 -0.03 0.39 -0.16 -0.04 3.22 3.38 1sq4A1 ASN 130 H 0.00 0.72 0.16 -0.55 8.53 8.87 1sq4A1 ASN 130 HA 0.00 0.14 0.97 -0.75 4.76 5.12 1sq4A1 ASN 130 HB2 0.05 0.03 -0.00 -0.04 2.88 2.92 1sq4A1 ASN 130 HB3 0.02 -0.05 0.23 -0.04 2.79 2.94 1sq4A1 ASN 130 HD21 0.04 0.45 -0.10 -0.04 7.03 7.38 1sq4A1 ASN 130 HD22 0.00 0.15 -0.54 -0.04 7.74 7.31 1sq4A1 THR 131 H -0.01 0.23 0.03 -0.55 8.28 7.98 1sq4A1 THR 131 HA -0.01 0.15 0.61 -0.75 4.39 4.39 1sq4A1 THR 131 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 1sq4A1 THR 131 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 1sq4A1 THR 132 H 0.02 0.10 -0.28 -0.55 8.28 7.56 1sq4A1 THR 132 HA 0.02 0.19 0.81 -0.75 4.39 4.65 1sq4A1 THR 132 HB 0.03 -0.10 0.19 -0.04 4.32 4.40 1sq4A1 THR 132 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 1sq4A1 GLY 133 H 0.03 0.11 0.17 -0.55 8.43 8.19 1sq4A1 GLY 133 HA2 0.04 0.18 0.69 -0.51 4.01 4.40 1sq4A1 GLY 133 HA3 0.03 -0.02 0.35 -0.51 4.01 3.86 1sq4A1 GLN 134 H 0.06 -0.01 -0.13 -0.55 8.47 7.84 1sq4A1 GLN 134 HA 0.11 0.18 0.95 -0.75 4.36 4.85 1sq4A1 GLN 134 HB2 0.05 -0.14 0.07 -0.04 2.15 2.10 1sq4A1 GLN 134 HB3 0.07 0.19 -0.01 -0.04 2.02 2.23 1sq4A1 GLN 134 HG2 0.03 -0.00 0.03 -0.04 2.40 2.43 1sq4A1 GLN 134 HG3 0.03 0.01 0.12 -0.04 2.39 2.50 1sq4A1 GLN 134 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 1sq4A1 GLN 134 HE22 0.00 0.01 0.03 -0.04 7.69 7.70 1sq4A1 HIS 135 H 0.22 0.05 0.14 -0.55 8.41 8.28 1sq4A1 HIS 135 HA 0.04 0.22 0.48 -0.75 4.63 4.61 1sq4A1 HIS 135 HB2 -0.01 -0.08 0.04 -0.04 3.26 3.17 1sq4A1 HIS 135 HB3 0.02 0.13 0.03 -0.04 3.20 3.34 1sq4A1 HIS 135 HD2 -0.00 0.08 -0.07 -0.04 6.97 6.93 1sq4A1 HIS 135 HE1 0.01 -0.03 0.04 -0.04 7.75 7.73 1sq4A1 THR 136 H 0.12 0.60 0.36 -0.55 8.28 8.80 1sq4A1 THR 136 HA 0.12 0.19 0.89 -0.75 4.39 4.83 1sq4A1 THR 136 HB 0.13 -0.04 0.00 -0.04 4.32 4.37 1sq4A1 THR 136 HG23 0.10 -0.03 -0.35 -0.04 1.22 0.90 1sq4A1 ARG 137 H 0.15 0.85 0.36 -0.55 8.46 9.27 1sq4A1 ARG 137 HA 0.16 0.51 1.13 -0.75 4.34 5.39 1sq4A1 ARG 137 HB2 0.14 -0.13 0.07 -0.04 1.90 1.94 1sq4A1 ARG 137 HB3 0.14 0.09 -0.01 -0.04 1.80 1.97 1sq4A1 ARG 137 HG2 0.16 0.12 -0.16 -0.04 1.67 1.75 1sq4A1 ARG 137 HG3 0.15 -0.18 -0.55 -0.04 1.67 1.05 1sq4A1 ARG 137 HD2 0.19 -0.11 -0.15 -0.04 3.22 3.11 1sq4A1 ARG 137 HD3 0.20 0.08 -0.12 -0.04 3.22 3.34 1sq4A1 PHE 138 H -0.06 0.63 0.31 -0.55 8.34 8.66 1sq4A1 PHE 138 HA 0.07 0.10 0.96 -0.75 4.62 5.00 1sq4A1 PHE 138 HB2 0.01 -0.03 -0.23 -0.04 3.15 2.86 1sq4A1 PHE 138 HB3 -0.01 -0.06 -0.25 -0.04 3.06 2.70 1sq4A1 PHE 138 HD2 0.04 0.06 -0.31 -0.04 7.28 7.03 1sq4A1 PHE 138 HE2 -0.05 0.00 -0.23 -0.04 7.38 7.06 1sq4A1 PHE 138 HZ 0.09 -0.01 -0.19 -0.04 7.32 7.16 1sq4A1 HIS 139 H 0.41 0.54 0.31 -0.55 8.41 9.13 1sq4A1 HIS 139 HA 0.00 0.36 1.03 -0.75 4.63 5.27 1sq4A1 HIS 139 HB2 0.20 -0.02 0.21 -0.04 3.26 3.60 1sq4A1 HIS 139 HB3 0.02 -0.01 0.01 -0.04 3.20 3.18 1sq4A1 HIS 139 HD2 0.07 -0.06 -0.09 -0.04 6.97 6.84 1sq4A1 HIS 139 HE1 -2.10 -0.01 -0.09 -0.04 7.75 5.51 1sq4A1 TRP 140 H 0.11 0.62 0.33 -0.55 7.97 8.49 1sq4A1 TRP 140 HA 0.04 0.25 0.99 -0.75 4.62 5.15 1sq4A1 TRP 140 HB2 0.08 -0.01 -0.20 -0.04 3.23 3.06 1sq4A1 TRP 140 HB3 -0.06 -0.04 0.10 -0.04 3.23 3.19 1sq4A1 TRP 140 HD1 -0.03 0.07 -0.17 -0.04 7.22 7.05 1sq4A1 TRP 140 HE1 0.06 0.01 -0.24 -0.04 10.20 10.00 1sq4A1 TRP 140 HE3 0.03 0.01 -0.16 -0.04 7.59 7.42 1sq4A1 TRP 140 HZ2 0.29 -0.05 -0.22 -0.04 7.44 7.42 1sq4A1 TRP 140 HZ3 -0.21 0.01 -0.14 -0.04 7.13 6.75 1sq4A1 TRP 140 HH2 0.43 0.24 -0.13 -0.04 7.19 7.69 1sq4A1 ILE 141 H 0.15 0.52 0.27 -0.55 8.25 8.64 1sq4A1 ILE 141 HA -0.33 0.34 1.15 -0.75 4.18 4.58 1sq4A1 ILE 141 HB -0.10 -0.04 0.16 -0.04 1.89 1.88 1sq4A1 ILE 141 HG12 -0.39 0.02 -0.08 -0.04 1.49 1.00 1sq4A1 ILE 141 HG13 -0.06 -0.09 -0.19 -0.04 1.21 0.82 1sq4A1 ILE 141 HG23 -0.46 0.01 -0.13 -0.04 0.93 0.30 1sq4A1 ILE 141 HD13 -0.11 -0.00 -0.11 -0.04 0.88 0.62 1sq4A1 ARG 142 H -0.35 0.77 0.43 -0.55 8.46 8.76 1sq4A1 ARG 142 HA -0.02 0.41 1.19 -0.75 4.34 5.17 1sq4A1 ARG 142 HB2 -0.46 -0.05 0.04 -0.04 1.90 1.38 1sq4A1 ARG 142 HB3 -0.19 -0.06 -0.00 -0.04 1.80 1.51 1sq4A1 ARG 142 HG2 -0.11 0.06 -0.16 -0.04 1.67 1.41 1sq4A1 ARG 142 HG3 -1.00 -0.04 -0.45 -0.04 1.67 0.14 1sq4A1 ARG 142 HD2 -1.98 0.00 -0.17 -0.04 3.22 1.03 1sq4A1 ARG 142 HD3 -0.99 -0.01 -0.13 -0.04 3.22 2.05 1sq4A1 LYS 143 H 0.05 0.43 0.31 -0.55 8.42 8.65 1sq4A1 LYS 143 HA -0.14 0.20 0.60 -0.75 4.32 4.23 1sq4A1 LYS 143 HB2 0.03 0.09 -0.12 -0.04 1.87 1.82 1sq4A1 LYS 143 HB3 0.18 -0.06 -0.17 -0.04 1.79 1.70 1sq4A1 LYS 143 HG2 -0.02 0.19 -0.30 -0.04 1.46 1.28 1sq4A1 LYS 143 HG3 -0.35 0.07 0.06 -0.04 1.46 1.19 1sq4A1 LYS 143 HD2 -0.23 -0.02 -0.17 -0.04 1.69 1.24 1sq4A1 LYS 143 HD3 0.14 -0.09 -0.18 -0.04 1.68 1.51 1sq4A1 LYS 143 HE2 -0.23 -0.07 -0.02 -0.04 2.99 2.62 1sq4A1 LYS 143 HE3 0.02 0.13 0.02 -0.04 2.99 3.11 1sq4A1 HIS 144 H -0.09 0.23 0.16 -0.55 8.41 8.17 1sq4A1 HIS 144 HA 0.06 0.13 0.58 -0.75 4.63 4.65 1sq4A1 HIS 144 HB2 -0.03 0.01 0.17 -0.04 3.26 3.38 1sq4A1 HIS 144 HB3 0.01 0.06 0.01 -0.04 3.20 3.24 1sq4A1 HIS 144 HD2 0.03 -0.01 -0.32 -0.04 6.97 6.62 1sq4A1 HIS 144 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 1sq4A1 TYR 145 H 0.27 0.54 0.38 -0.55 8.29 8.94 1sq4A1 TYR 145 HA 0.10 0.05 0.50 -0.75 4.56 4.46 1sq4A1 TYR 145 HB2 0.10 0.02 0.16 -0.04 3.06 3.29 1sq4A1 TYR 145 HB3 0.07 -0.02 0.16 -0.04 2.98 3.14 1sq4A1 TYR 145 HD2 0.10 -0.08 -0.06 -0.04 7.15 7.07 1sq4A1 TYR 145 HE2 0.05 -0.01 0.04 -0.04 6.85 6.89 1sq4A1 GLN 146 H -0.63 0.20 0.16 -0.55 8.47 7.64 1sq4A1 GLN 146 HA -0.16 0.10 0.94 -0.75 4.36 4.49 1sq4A1 GLN 146 HB2 -0.10 0.05 0.03 -0.04 2.15 2.09 1sq4A1 GLN 146 HB3 -0.22 0.04 0.16 -0.04 2.02 1.96 1sq4A1 GLN 146 HG2 -0.09 0.02 -0.26 -0.04 2.40 2.03 1sq4A1 GLN 146 HG3 -0.06 -0.04 0.01 -0.04 2.39 2.26 1sq4A1 GLN 146 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 1sq4A1 GLN 146 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 1sq4A1 LYS 147 H -0.08 0.13 0.10 -0.55 8.42 8.02 1sq4A1 LYS 147 HA 0.03 0.16 0.54 -0.75 4.32 4.30 1sq4A1 LYS 147 HB2 0.16 0.03 0.04 -0.04 1.87 2.06 1sq4A1 LYS 147 HB3 0.04 -0.06 0.10 -0.04 1.79 1.83 1sq4A1 LYS 147 HG2 0.08 -0.08 -0.08 -0.04 1.46 1.34 1sq4A1 LYS 147 HG3 0.06 -0.04 -0.37 -0.04 1.46 1.07 1sq4A1 LYS 147 HD2 0.23 0.10 0.04 -0.04 1.69 2.03 1sq4A1 LYS 147 HD3 0.17 -0.03 -0.01 -0.04 1.68 1.77 1sq4A1 LYS 147 HE2 0.10 -0.02 0.05 -0.04 2.99 3.08 1sq4A1 LYS 147 HE3 0.07 -0.13 -0.05 -0.04 2.99 2.84 1sq4A1 VAL 148 H 0.05 0.35 0.18 -0.55 8.24 8.27 1sq4A1 VAL 148 HA 0.02 0.09 0.92 -0.75 4.13 4.41 1sq4A1 VAL 148 HB -0.00 0.04 -0.05 -0.04 2.12 2.06 1sq4A1 VAL 148 HG13 0.02 0.03 0.05 -0.04 0.97 1.03 1sq4A1 VAL 148 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.82 1sq4A1 ASP 149 H 0.03 0.12 0.11 -0.55 8.40 8.11 1sq4A1 ASP 149 HA 0.04 0.02 0.43 -0.75 4.63 4.36 1sq4A1 ASP 149 HB2 0.03 -0.00 0.15 -0.04 2.71 2.85 1sq4A1 ASP 149 HB3 0.03 0.01 -0.05 -0.04 2.70 2.64 1sq4A1 GLY 150 H 0.03 0.12 0.15 -0.55 8.43 8.20 1sq4A1 GLY 150 HA2 0.03 -0.06 0.36 -0.51 4.01 3.83 1sq4A1 GLY 150 HA3 0.03 0.14 0.71 -0.51 4.01 4.38 1sq4A1 VAL 151 H 0.05 0.53 -0.24 -0.55 8.24 8.03 1sq4A1 VAL 151 HA 0.05 0.19 1.02 -0.75 4.13 4.63 1sq4A1 VAL 151 HB 0.06 0.01 0.16 -0.04 2.12 2.31 1sq4A1 VAL 151 HG13 0.08 0.06 0.00 -0.04 0.97 1.06 1sq4A1 VAL 151 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 1sq4A1 PRO 152 HA 0.05 -0.02 0.59 -0.51 4.44 4.55 1sq4A1 PRO 152 HB2 0.03 0.11 0.03 -0.04 2.28 2.41 1sq4A1 PRO 152 HB3 0.03 -0.07 0.08 -0.04 2.02 2.02 1sq4A1 PRO 152 HG2 0.04 0.09 0.07 -0.04 2.03 2.20 1sq4A1 PRO 152 HG3 0.03 -0.03 0.08 -0.04 2.03 2.07 1sq4A1 PRO 152 HD2 0.04 0.12 0.31 -0.04 3.68 4.11 1sq4A1 PRO 152 HD3 0.04 0.14 0.12 -0.04 3.65 3.90 1sq4A1 LEU 153 H 0.03 -0.02 0.15 -0.55 8.37 7.99 1sq4A1 LEU 153 HA -0.04 0.14 0.41 -0.75 4.35 4.10 1sq4A1 LEU 153 HB2 -0.03 -0.09 0.04 -0.04 1.64 1.52 1sq4A1 LEU 153 HB3 -0.17 0.14 0.07 -0.04 1.64 1.63 1sq4A1 LEU 153 HG 0.03 -0.10 0.11 -0.04 1.64 1.64 1sq4A1 LEU 153 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 1sq4A1 LEU 153 HD23 -0.06 0.02 0.03 -0.04 0.89 0.83 1sq4A1 PRO 154 HA -0.05 0.03 0.45 -0.51 4.44 4.36 1sq4A1 PRO 154 HB2 -0.46 0.05 -0.10 -0.04 2.28 1.73 1sq4A1 PRO 154 HB3 -0.65 0.05 -0.17 -0.04 2.02 1.20 1sq4A1 PRO 154 HG2 0.06 -0.06 0.06 -0.04 2.03 2.05 1sq4A1 PRO 154 HG3 -0.12 0.02 0.06 -0.04 2.03 1.95 1sq4A1 PRO 154 HD2 -0.60 -0.02 0.24 -0.04 3.68 3.26 1sq4A1 PRO 154 HD3 -0.18 0.41 0.21 -0.04 3.65 4.05 1sq4A1 GLU 155 H 0.13 0.09 0.16 -0.55 8.60 8.43 1sq4A1 GLU 155 HA 0.11 0.07 0.75 -0.75 4.29 4.47 1sq4A1 GLU 155 HB2 0.14 -0.04 0.15 -0.04 2.09 2.30 1sq4A1 GLU 155 HB3 0.15 0.09 0.06 -0.04 1.99 2.25 1sq4A1 GLU 155 HG2 0.07 -0.04 0.04 -0.04 2.34 2.37 1sq4A1 GLU 155 HG3 0.06 0.09 -0.08 -0.04 2.34 2.37 1sq4A1 ALA 156 H 0.12 0.02 0.17 -0.55 8.40 8.16 1sq4A1 ALA 156 HA 0.19 0.20 0.44 -0.75 4.34 4.42 1sq4A1 ALA 156 HB3 -0.03 -0.03 0.16 -0.04 1.41 1.47 1sq4A1 PHE 157 H -0.20 0.39 0.33 -0.55 8.34 8.31 1sq4A1 PHE 157 HA 0.05 -0.00 0.40 -0.75 4.62 4.32 1sq4A1 PHE 157 HB2 0.08 -0.03 0.13 -0.04 3.15 3.29 1sq4A1 PHE 157 HB3 0.10 0.27 0.13 -0.04 3.06 3.52 1sq4A1 PHE 157 HD2 0.17 0.16 -0.31 -0.04 7.28 7.26 1sq4A1 PHE 157 HE2 0.10 -0.02 -0.08 -0.04 7.38 7.34 1sq4A1 PHE 157 HZ -0.00 -0.03 -0.08 -0.04 7.32 7.16 1sq4A1 VAL 158 H 0.17 0.24 0.24 -0.55 8.24 8.35 1sq4A1 VAL 158 HA 0.02 0.35 1.06 -0.75 4.13 4.81 1sq4A1 VAL 158 HB -0.20 -0.05 0.05 -0.04 2.12 1.88 1sq4A1 VAL 158 HG13 -0.08 0.01 -0.04 -0.04 0.97 0.82 1sq4A1 VAL 158 HG23 -0.76 -0.02 -0.16 -0.04 0.95 -0.03 1sq4A1 THR 159 H 0.17 0.67 0.41 -0.55 8.28 8.98 1sq4A1 THR 159 HA 0.13 0.06 0.48 -0.75 4.39 4.31 1sq4A1 THR 159 HB 0.19 0.16 -0.11 -0.04 4.32 4.52 1sq4A1 THR 159 HG23 0.36 0.00 -0.25 -0.04 1.22 1.29 1sq4A1 ASN 160 H 0.14 0.24 0.15 -0.55 8.53 8.50 1sq4A1 ASN 160 HA 0.21 0.31 0.88 -0.75 4.76 5.40 1sq4A1 ASN 160 HB2 0.10 0.08 -0.19 -0.04 2.88 2.83 1sq4A1 ASN 160 HB3 0.10 -0.07 0.04 -0.04 2.79 2.82 1sq4A1 ASN 160 HD21 0.08 0.34 -0.20 -0.04 7.03 7.21 1sq4A1 ASN 160 HD22 0.06 0.06 -0.24 -0.04 7.74 7.58 1sq4A1 GLU 161 H 0.34 0.60 0.20 -0.55 8.60 9.19 1sq4A1 GLU 161 HA 0.13 0.07 0.36 -0.75 4.29 4.09 1sq4A1 GLU 161 HB2 0.23 0.00 0.05 -0.04 2.09 2.34 1sq4A1 GLU 161 HB3 0.55 0.07 0.09 -0.04 1.99 2.66 1sq4A1 GLU 161 HG2 0.52 0.06 0.02 -0.04 2.34 2.90 1sq4A1 GLU 161 HG3 0.35 -0.10 0.10 -0.04 2.34 2.64 1sq4A1 GLN 162 H 0.17 0.11 -0.34 -0.55 8.47 7.86 1sq4A1 GLN 162 HA 0.09 0.12 0.40 -0.75 4.36 4.21 1sq4A1 GLN 162 HB2 0.11 0.01 -0.02 -0.04 2.15 2.20 1sq4A1 GLN 162 HB3 0.08 0.00 0.08 -0.04 2.02 2.15 1sq4A1 GLN 162 HG2 0.16 -0.01 0.02 -0.04 2.40 2.53 1sq4A1 GLN 162 HG3 0.26 -0.01 0.03 -0.04 2.39 2.62 1sq4A1 GLN 162 HE21 0.11 0.02 0.02 -0.04 6.97 7.09 1sq4A1 GLN 162 HE22 0.12 -0.02 -0.00 -0.04 7.69 7.75 1sq4A1 ASP 163 H 0.07 0.52 -0.47 -0.55 8.40 7.97 1sq4A1 ASP 163 HA 0.02 0.12 0.72 -0.75 4.63 4.74 1sq4A1 ASP 163 HB2 0.04 0.11 0.11 -0.04 2.71 2.94 1sq4A1 ASP 163 HB3 0.02 -0.05 0.14 -0.04 2.70 2.77 1sq4A1 ILE 164 H -0.02 0.45 -0.27 -0.55 8.25 7.86 1sq4A1 ILE 164 HA -0.10 0.11 0.94 -0.75 4.18 4.38 1sq4A1 ILE 164 HB -0.23 0.06 0.12 -0.04 1.89 1.80 1sq4A1 ILE 164 HG12 -0.16 0.01 -0.08 -0.04 1.49 1.22 1sq4A1 ILE 164 HG13 -0.07 -0.04 -0.21 -0.04 1.21 0.85 1sq4A1 ILE 164 HG23 -0.33 0.02 -0.20 -0.04 0.93 0.37 1sq4A1 ILE 164 HD13 -0.44 0.04 -0.11 -0.04 0.88 0.33 1sq4A1 GLN 165 H -0.10 0.11 0.11 -0.55 8.47 8.05 1sq4A1 GLN 165 HA -0.07 0.14 0.50 -0.75 4.36 4.18 1sq4A1 GLN 165 HB2 -0.07 -0.02 0.11 -0.04 2.15 2.13 1sq4A1 GLN 165 HB3 -0.09 -0.04 0.08 -0.04 2.02 1.94 1sq4A1 GLN 165 HG2 -0.05 -0.07 -0.00 -0.04 2.40 2.23 1sq4A1 GLN 165 HG3 -0.06 0.11 -0.01 -0.04 2.39 2.38 1sq4A1 GLN 165 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1sq4A1 GLN 165 HE22 -0.03 -0.05 -0.00 -0.04 7.69 7.56 1sq4A1 PRO 166 HA -0.17 0.07 0.48 -0.51 4.44 4.30 1sq4A1 PRO 166 HB2 -0.13 -0.06 -0.25 -0.04 2.28 1.80 1sq4A1 PRO 166 HB3 -0.11 0.03 -0.12 -0.04 2.02 1.77 1sq4A1 PRO 166 HG2 -0.07 -0.03 0.04 -0.04 2.03 1.92 1sq4A1 PRO 166 HG3 -0.06 0.03 -0.01 -0.04 2.03 1.95 1sq4A1 PRO 166 HD2 -0.06 0.00 0.23 -0.04 3.68 3.81 1sq4A1 PRO 166 HD3 -0.07 0.36 0.24 -0.04 3.65 4.14 1sq4A1 LEU 167 H -0.19 0.67 0.42 -0.55 8.37 8.72 1sq4A1 LEU 167 HA -0.14 0.03 0.63 -0.75 4.35 4.11 1sq4A1 LEU 167 HB2 -0.17 0.01 0.22 -0.04 1.64 1.66 1sq4A1 LEU 167 HB3 -0.20 0.00 0.31 -0.04 1.64 1.71 1sq4A1 LEU 167 HG -0.13 -0.02 0.06 -0.04 1.64 1.51 1sq4A1 LEU 167 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.76 1sq4A1 LEU 167 HD23 -0.17 0.02 -0.20 -0.04 0.89 0.50 1sq4A1 VAL 168 H -0.12 0.17 0.18 -0.55 8.24 7.91 1sq4A1 VAL 168 HA -0.19 0.13 0.43 -0.75 4.13 3.75 1sq4A1 VAL 168 HB -0.08 0.07 0.07 -0.04 2.12 2.14 1sq4A1 VAL 168 HG13 -0.08 -0.01 0.11 -0.04 0.97 0.95 1sq4A1 VAL 168 HG23 -0.06 0.01 0.07 -0.04 0.95 0.94 1sq4A1 PRO 170 HA -0.03 -0.07 0.05 -0.51 4.44 3.88 1sq4A1 PRO 170 HB2 -0.02 -0.07 0.21 -0.04 2.28 2.36 1sq4A1 PRO 170 HB3 -0.05 0.01 0.19 -0.04 2.02 2.14 1sq4A1 PRO 170 HG2 -0.03 -0.04 0.04 -0.04 2.03 1.97 1sq4A1 PRO 170 HG3 -0.06 -0.01 0.05 -0.04 2.03 1.98 1sq4A1 PRO 170 HD2 -0.15 0.00 -0.21 -0.04 3.68 3.28 1sq4A1 PRO 170 HD3 -0.12 0.08 -0.35 -0.04 3.65 3.22 1sq4A1 ASP 171 H 0.03 0.27 0.19 -0.55 8.40 8.34 1sq4A1 ASP 171 HA 0.05 0.04 0.39 -0.75 4.63 4.35 1sq4A1 ASP 171 HB2 0.11 -0.24 0.25 -0.04 2.71 2.79 1sq4A1 ASP 171 HB3 0.07 0.26 0.21 -0.04 2.70 3.19 1sq4A1 THR 172 H 0.10 0.20 0.17 -0.55 8.28 8.19 1sq4A1 THR 172 HA 0.07 0.06 0.37 -0.75 4.39 4.13 1sq4A1 THR 172 HB 0.15 0.06 0.07 -0.04 4.32 4.55 1sq4A1 THR 172 HG23 0.26 -0.09 -0.25 -0.04 1.22 1.10 1sq4A1 GLU 173 H 0.04 0.01 -0.45 -0.55 8.60 7.66 1sq4A1 GLU 173 HA 0.02 -0.00 0.25 -0.75 4.29 3.81 1sq4A1 GLU 173 HB2 0.03 0.15 -0.08 -0.04 2.09 2.14 1sq4A1 GLU 173 HB3 0.02 0.03 0.18 -0.04 1.99 2.17 1sq4A1 GLU 173 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1sq4A1 GLU 173 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.30 1sq4A1 GLY 174 H 0.04 0.55 -0.07 -0.55 8.43 8.41 1sq4A1 GLY 174 HA2 0.01 0.01 0.35 -0.51 4.01 3.88 1sq4A1 GLY 174 HA3 0.01 0.03 0.41 -0.51 4.01 3.96 1sq4A1 ARG 175 H 0.10 0.41 -0.21 -0.55 8.46 8.20 1sq4A1 ARG 175 HA 0.08 0.11 0.67 -0.75 4.34 4.45 1sq4A1 ARG 175 HB2 0.09 0.29 0.19 -0.04 1.90 2.42 1sq4A1 ARG 175 HB3 0.12 -0.01 0.17 -0.04 1.80 2.04 1sq4A1 ARG 175 HG2 0.04 -0.20 0.11 -0.04 1.67 1.58 1sq4A1 ARG 175 HG3 0.06 -0.08 0.07 -0.04 1.67 1.68 1sq4A1 ARG 175 HD2 0.04 0.07 -0.15 -0.04 3.22 3.14 1sq4A1 ARG 175 HD3 0.04 0.16 -0.01 -0.04 3.22 3.37 1sq4A1 TRP 176 H 0.14 0.12 -0.29 -0.55 7.97 7.39 1sq4A1 TRP 176 HA -0.27 0.34 0.94 -0.75 4.62 4.88 1sq4A1 TRP 176 HB2 -0.06 0.01 -0.19 -0.04 3.23 2.95 1sq4A1 TRP 176 HB3 -0.08 -0.11 0.01 -0.04 3.23 3.00 1sq4A1 TRP 176 HD1 -1.23 0.26 0.06 -0.04 7.22 6.27 1sq4A1 TRP 176 HE1 -0.64 -0.02 -0.10 -0.04 10.20 9.39 1sq4A1 TRP 176 HE3 0.00 -0.13 -0.09 -0.04 7.59 7.34 1sq4A1 TRP 176 HZ2 0.09 0.10 -0.15 -0.04 7.44 7.43 1sq4A1 TRP 176 HZ3 0.06 -0.04 -0.03 -0.04 7.13 7.08 1sq4A1 TRP 176 HH2 0.08 0.09 -0.12 -0.04 7.19 7.20 1sq4A1 SER 177 H -0.21 0.74 0.35 -0.55 8.46 8.80 1sq4A1 SER 177 HA -0.43 0.11 0.80 -0.75 4.49 4.23 1sq4A1 SER 177 HB2 -0.18 -0.01 -0.47 -0.04 3.95 3.25 1sq4A1 SER 177 HB3 -0.14 -0.02 -0.32 -0.04 3.93 3.41 1sq4A1 THR 178 H -0.28 0.64 0.21 -0.55 8.28 8.30 1sq4A1 THR 178 HA -0.22 0.18 1.04 -0.75 4.39 4.64 1sq4A1 THR 178 HB -0.27 -0.00 0.06 -0.04 4.32 4.07 1sq4A1 THR 178 HG23 -0.15 -0.00 -0.22 -0.04 1.22 0.82 1sq4A1 THR 179 H -0.15 0.63 0.32 -0.55 8.28 8.53 1sq4A1 THR 179 HA -0.26 0.10 1.00 -0.75 4.39 4.48 1sq4A1 THR 179 HB -0.23 0.13 -0.00 -0.04 4.32 4.17 1sq4A1 THR 179 HG23 -0.08 0.05 0.05 -0.04 1.22 1.19 1sq4A1 ARG 180 H -0.37 0.21 0.16 -0.55 8.46 7.91 1sq4A1 ARG 180 HA -0.24 0.17 0.91 -0.75 4.34 4.43 1sq4A1 ARG 180 HB2 -0.26 0.01 0.03 -0.04 1.90 1.64 1sq4A1 ARG 180 HB3 -0.26 0.02 0.09 -0.04 1.80 1.60 1sq4A1 ARG 180 HG2 -0.18 0.04 -0.14 -0.04 1.67 1.35 1sq4A1 ARG 180 HG3 -0.21 -0.09 -0.37 -0.04 1.67 0.96 1sq4A1 ARG 180 HD2 -0.19 -0.02 -0.02 -0.04 3.22 2.95 1sq4A1 ARG 180 HD3 -0.21 0.07 -0.01 -0.04 3.22 3.03 1sq4A1 PHE 181 H 0.00 0.16 0.15 -0.55 8.34 8.10 1sq4A1 PHE 181 HA -0.25 0.20 0.85 -0.75 4.62 4.66 1sq4A1 PHE 181 HB2 -0.16 0.04 0.00 -0.04 3.15 2.99 1sq4A1 PHE 181 HB3 -0.14 -0.01 0.06 -0.04 3.06 2.93 1sq4A1 PHE 181 HD2 -0.38 0.00 -0.03 -0.04 7.28 6.83 1sq4A1 PHE 181 HE2 -0.20 -0.08 -0.07 -0.04 7.38 6.99 1sq4A1 PHE 181 HZ -0.13 -0.05 -0.09 -0.04 7.32 7.01 1sq4A1 VAL 182 H -0.20 0.12 0.05 -0.55 8.24 7.65 1sq4A1 VAL 182 HA -0.24 0.16 0.78 -0.75 4.13 4.07 1sq4A1 VAL 182 HB -0.26 -0.06 0.00 -0.04 2.12 1.76 1sq4A1 VAL 182 HG13 -0.09 0.02 -0.10 -0.04 0.97 0.76 1sq4A1 VAL 182 HG23 -0.56 0.01 -0.18 -0.04 0.95 0.18 1sq4A1 ASP 183 H -0.12 0.15 0.06 -0.55 8.40 7.95 1sq4A1 ASP 183 HA -0.11 0.11 0.33 -0.75 4.63 4.20 1sq4A1 ASP 183 HB2 -0.07 -0.00 0.05 -0.04 2.71 2.64 1sq4A1 ASP 183 HB3 -0.03 -0.03 -0.04 -0.04 2.70 2.56 1sq4A1 SER 185 HA 0.03 -0.03 0.33 -0.75 4.49 4.06 1sq4A1 SER 185 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1sq4A1 SER 185 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.96 1sq4A1 ASP 186 H 0.05 0.69 -0.54 -0.55 8.40 8.05 1sq4A1 ASP 186 HA 0.06 0.03 0.35 -0.75 4.63 4.32 1sq4A1 ASP 186 HB2 0.05 -0.14 0.04 -0.04 2.71 2.62 1sq4A1 ASP 186 HB3 0.14 0.07 0.15 -0.04 2.70 3.02 1sq4A1 ARG 188 HA 0.11 -0.02 0.26 -0.75 4.34 3.95 1sq4A1 ARG 188 HB2 0.04 -0.12 -0.15 -0.04 1.90 1.63 1sq4A1 ARG 188 HB3 0.01 0.01 -0.13 -0.04 1.80 1.64 1sq4A1 ARG 188 HG2 0.06 0.13 0.08 -0.04 1.67 1.90 1sq4A1 ARG 188 HG3 0.06 -0.12 0.09 -0.04 1.67 1.66 1sq4A1 ARG 188 HD2 0.03 0.19 -0.26 -0.04 3.22 3.14 1sq4A1 ARG 188 HD3 0.04 -0.10 -0.01 -0.04 3.22 3.11 1sq4A1 HIS 189 H 0.21 0.42 0.49 -0.55 8.41 8.99 1sq4A1 HIS 189 HA 0.23 0.02 0.80 -0.75 4.63 4.92 1sq4A1 HIS 189 HB2 0.12 0.15 0.19 -0.04 3.26 3.68 1sq4A1 HIS 189 HB3 0.12 -0.03 -0.02 -0.04 3.20 3.22 1sq4A1 HIS 189 HD2 -0.36 -0.00 -0.01 -0.04 6.97 6.54 1sq4A1 HIS 189 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 1sq4A1 ASP 190 H 0.33 0.08 0.14 -0.55 8.40 8.41 1sq4A1 ASP 190 HA 0.05 0.44 0.75 -0.75 4.63 5.12 1sq4A1 ASP 190 HB2 -0.02 0.03 0.11 -0.04 2.71 2.78 1sq4A1 ASP 190 HB3 -0.07 0.11 -0.02 -0.04 2.70 2.68 1sq4A1 HIS 192 HA 0.08 -0.11 0.20 -0.75 4.63 4.05 1sq4A1 HIS 192 HB2 0.01 -0.01 -0.04 -0.04 3.26 3.19 1sq4A1 HIS 192 HB3 0.04 -0.07 -0.12 -0.04 3.20 3.01 1sq4A1 HIS 192 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1sq4A1 HIS 192 HE1 0.00 -0.01 -0.14 -0.04 7.75 7.57 1sq4A1 VAL 193 H 0.25 0.12 0.00 -0.55 8.24 8.07 1sq4A1 VAL 193 HA 0.16 0.38 1.03 -0.75 4.13 4.95 1sq4A1 VAL 193 HB 0.19 -0.08 0.15 -0.04 2.12 2.34 1sq4A1 VAL 193 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1sq4A1 VAL 193 HG23 0.09 -0.00 -0.18 -0.04 0.95 0.82 1sq4A1 ASN 194 H 0.14 0.43 0.17 -0.55 8.53 8.73 1sq4A1 ASN 194 HA 0.41 0.19 1.00 -0.75 4.76 5.60 1sq4A1 ASN 194 HB2 0.04 -0.04 -0.07 -0.04 2.88 2.77 1sq4A1 ASN 194 HB3 -0.00 0.30 0.19 -0.04 2.79 3.24 1sq4A1 ASN 194 HD21 -0.01 0.02 -0.15 -0.04 7.03 6.85 1sq4A1 ASN 194 HD22 0.02 0.02 -0.15 -0.04 7.74 7.58 1sq4A1 ILE 195 H 0.04 0.44 0.28 -0.55 8.25 8.46 1sq4A1 ILE 195 HA 0.03 0.28 1.00 -0.75 4.18 4.74 1sq4A1 ILE 195 HB 0.03 -0.06 0.09 -0.04 1.89 1.91 1sq4A1 ILE 195 HG12 -0.08 0.06 -0.18 -0.04 1.49 1.25 1sq4A1 ILE 195 HG13 0.17 -0.03 -0.33 -0.04 1.21 0.98 1sq4A1 ILE 195 HG23 0.03 -0.00 -0.28 -0.04 0.93 0.63 1sq4A1 ILE 195 HD13 0.06 -0.00 -0.10 -0.04 0.88 0.80 1sq4A1 VAL 196 H -0.16 0.59 0.27 -0.55 8.24 8.39 1sq4A1 VAL 196 HA -0.16 0.13 0.87 -0.75 4.13 4.21 1sq4A1 VAL 196 HB -0.89 -0.07 0.13 -0.04 2.12 1.25 1sq4A1 VAL 196 HG13 0.10 0.02 -0.10 -0.04 0.97 0.95 1sq4A1 VAL 196 HG23 0.12 0.02 -0.08 -0.04 0.95 0.97 1sq4A1 ASN 197 H -0.19 0.67 0.33 -0.55 8.53 8.79 1sq4A1 ASN 197 HA -0.04 0.18 1.04 -0.75 4.76 5.19 1sq4A1 ASN 197 HB2 -0.07 -0.09 -0.03 -0.04 2.88 2.64 1sq4A1 ASN 197 HB3 -0.00 0.01 -0.12 -0.04 2.79 2.64 1sq4A1 ASN 197 HD21 -0.10 0.01 -0.18 -0.04 7.03 6.72 1sq4A1 ASN 197 HD22 -0.12 -0.08 -0.33 -0.04 7.74 7.17 1sq4A1 PHE 198 H 0.25 0.72 0.32 -0.55 8.34 9.08 1sq4A1 PHE 198 HA 0.24 0.20 1.12 -0.75 4.62 5.43 1sq4A1 PHE 198 HB2 0.41 0.07 0.19 -0.04 3.15 3.78 1sq4A1 PHE 198 HB3 0.20 0.08 0.03 -0.04 3.06 3.33 1sq4A1 PHE 198 HD2 -0.05 0.09 -0.11 -0.04 7.28 7.17 1sq4A1 PHE 198 HE2 -0.44 -0.03 -0.13 -0.04 7.38 6.75 1sq4A1 PHE 198 HZ -0.15 0.03 -0.11 -0.04 7.32 7.05 1sq4A1 GLU 199 H 0.19 0.69 0.29 -0.55 8.60 9.23 1sq4A1 GLU 199 HA 0.12 0.06 0.55 -0.75 4.29 4.27 1sq4A1 GLU 199 HB2 0.10 -0.01 0.27 -0.04 2.09 2.41 1sq4A1 GLU 199 HB3 0.07 -0.00 0.10 -0.04 1.99 2.11 1sq4A1 GLU 199 HG2 0.07 -0.02 -0.08 -0.04 2.34 2.27 1sq4A1 GLU 199 HG3 0.05 0.07 0.06 -0.04 2.34 2.48 1sq4A1 PRO 200 HA 0.06 0.10 0.23 -0.51 4.44 4.32 1sq4A1 PRO 200 HB2 0.03 -0.02 0.12 -0.04 2.28 2.36 1sq4A1 PRO 200 HB3 0.05 0.31 -0.02 -0.04 2.02 2.32 1sq4A1 PRO 200 HG2 0.04 -0.08 -0.05 -0.04 2.03 1.89 1sq4A1 PRO 200 HG3 0.04 0.05 0.01 -0.04 2.03 2.09 1sq4A1 PRO 200 HD2 0.07 -0.04 0.17 -0.04 3.68 3.84 1sq4A1 PRO 200 HD3 0.08 0.15 0.04 -0.04 3.65 3.88 1sq4A1 GLY 201 H 0.07 -0.06 -1.26 -0.55 8.43 6.62 1sq4A1 GLY 201 HA2 0.01 -0.05 0.24 -0.51 4.01 3.70 1sq4A1 GLY 201 HA3 0.02 -0.12 0.35 -0.51 4.01 3.75 1sq4A1 GLY 202 H -0.02 0.02 0.07 -0.55 8.43 7.95 1sq4A1 GLY 202 HA2 -0.19 0.23 0.77 -0.51 4.01 4.30 1sq4A1 GLY 202 HA3 -0.11 -0.14 0.40 -0.51 4.01 3.65 1sq4A1 VAL 203 H -0.20 0.02 0.15 -0.55 8.24 7.66 1sq4A1 VAL 203 HA -0.38 0.24 0.67 -0.75 4.13 3.90 1sq4A1 VAL 203 HB -0.07 -0.05 0.01 -0.04 2.12 1.97 1sq4A1 VAL 203 HG13 0.09 -0.02 -0.03 -0.04 0.97 0.97 1sq4A1 VAL 203 HG23 -0.39 -0.00 0.03 -0.04 0.95 0.54 1sq4A1 ILE 204 H -0.10 0.50 0.18 -0.55 8.25 8.29 1sq4A1 ILE 204 HA -0.08 0.15 0.79 -0.75 4.18 4.28 1sq4A1 ILE 204 HB -0.25 -0.13 0.20 -0.04 1.89 1.68 1sq4A1 ILE 204 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.32 1sq4A1 ILE 204 HG13 -0.06 0.10 -0.21 -0.04 1.21 0.99 1sq4A1 ILE 204 HG23 -0.64 -0.02 -0.23 -0.04 0.93 -0.00 1sq4A1 ILE 204 HD13 -0.06 -0.08 -0.31 -0.04 0.88 0.38 1sq4A1 PRO 205 HA -0.23 0.03 0.44 -0.51 4.44 4.18 1sq4A1 PRO 205 HB2 -0.27 0.05 -0.01 -0.04 2.28 2.00 1sq4A1 PRO 205 HB3 -0.06 -0.00 0.08 -0.04 2.02 2.01 1sq4A1 PRO 205 HG2 0.30 0.04 0.05 -0.04 2.03 2.38 1sq4A1 PRO 205 HG3 0.14 0.03 0.04 -0.04 2.03 2.20 1sq4A1 PRO 205 HD2 0.02 0.19 0.09 -0.04 3.68 3.94 1sq4A1 PRO 205 HD3 0.01 0.08 -0.08 -0.04 3.65 3.62 1sq4A1 PHE 206 H 0.08 0.11 -0.35 -0.55 8.34 7.63 1sq4A1 PHE 206 HA -0.07 0.22 0.99 -0.75 4.62 5.01 1sq4A1 PHE 206 HB2 0.05 -0.02 0.14 -0.04 3.15 3.28 1sq4A1 PHE 206 HB3 0.05 0.04 0.07 -0.04 3.06 3.19 1sq4A1 PHE 206 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.17 1sq4A1 PHE 206 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.29 1sq4A1 PHE 206 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 1sq4A1 ALA 207 H -0.13 0.97 0.22 -0.55 8.40 8.91 1sq4A1 ALA 207 HA -0.38 0.19 0.77 -0.75 4.34 4.17 1sq4A1 ALA 207 HB3 -0.11 -0.02 -0.16 -0.04 1.41 1.08 1sq4A1 GLU 208 H 0.15 0.02 -0.10 -0.55 8.60 8.12 1sq4A1 GLU 208 HA 0.22 0.06 0.43 -0.75 4.29 4.25 1sq4A1 GLU 208 HB2 0.10 -0.08 0.11 -0.04 2.09 2.19 1sq4A1 GLU 208 HB3 0.16 -0.03 0.01 -0.04 1.99 2.10 1sq4A1 GLU 208 HG2 0.09 -0.06 -0.29 -0.04 2.34 2.04 1sq4A1 GLU 208 HG3 0.15 0.01 0.05 -0.04 2.34 2.51 1sq4A1 THR 209 H 0.23 0.10 0.15 -0.55 8.28 8.21 1sq4A1 THR 209 HA 0.16 0.21 0.84 -0.75 4.39 4.85 1sq4A1 THR 209 HB 0.07 -0.02 -0.00 -0.04 4.32 4.33 1sq4A1 THR 209 HG23 0.29 0.04 -0.20 -0.04 1.22 1.31 1sq4A1 HIS 210 H 0.05 0.13 0.07 -0.55 8.41 8.11 1sq4A1 HIS 210 HA -0.12 0.16 0.69 -0.75 4.63 4.60 1sq4A1 HIS 210 HB2 -0.51 0.03 -0.26 -0.04 3.26 2.48 1sq4A1 HIS 210 HB3 -1.07 0.01 -0.13 -0.04 3.20 1.97 1sq4A1 HIS 210 HD2 -0.04 0.19 -0.14 -0.04 6.97 6.94 1sq4A1 HIS 210 HE1 -0.02 0.02 0.05 -0.04 7.75 7.76 1sq4A1 VAL 211 H -0.55 0.20 0.02 -0.55 8.24 7.36 1sq4A1 VAL 211 HA -0.24 0.13 0.50 -0.75 4.13 3.77 1sq4A1 VAL 211 HB -0.18 0.01 -0.01 -0.04 2.12 1.89 1sq4A1 VAL 211 HG13 -0.37 0.03 0.06 -0.04 0.97 0.65 1sq4A1 VAL 211 HG23 -0.54 -0.01 0.05 -0.04 0.95 0.41 1sq4A1 GLU 213 HA -0.23 -0.04 0.03 -0.75 4.29 3.29 1sq4A1 GLU 213 HB2 -0.20 -0.03 0.11 -0.04 2.09 1.93 1sq4A1 GLU 213 HB3 0.07 0.20 0.29 -0.04 1.99 2.51 1sq4A1 GLU 213 HG2 0.40 -0.11 0.10 -0.04 2.34 2.70 1sq4A1 GLU 213 HG3 0.71 0.05 0.11 -0.04 2.34 3.17 1sq4A1 HIS 214 H -0.97 0.36 0.25 -0.55 8.41 7.51 1sq4A1 HIS 214 HA -0.10 0.07 0.54 -0.75 4.63 4.39 1sq4A1 HIS 214 HB2 -0.18 0.27 0.20 -0.04 3.26 3.50 1sq4A1 HIS 214 HB3 0.02 0.10 0.09 -0.04 3.20 3.37 1sq4A1 HIS 214 HD2 -0.09 0.08 -0.23 -0.04 6.97 6.68 1sq4A1 HIS 214 HE1 -0.03 0.09 -0.12 -0.04 7.75 7.64 1sq4A1 GLY 215 H -0.48 0.35 0.29 -0.55 8.43 8.05 1sq4A1 GLY 215 HA2 -0.22 0.14 0.95 -0.51 4.01 4.36 1sq4A1 GLY 215 HA3 -0.08 0.04 0.34 -0.51 4.01 3.80 1sq4A1 LEU 216 H -0.67 0.28 0.26 -0.55 8.37 7.69 1sq4A1 LEU 216 HA -0.11 0.30 0.90 -0.75 4.35 4.69 1sq4A1 LEU 216 HB2 -0.59 0.01 0.07 -0.04 1.64 1.09 1sq4A1 LEU 216 HB3 -0.77 -0.05 -0.14 -0.04 1.64 0.64 1sq4A1 LEU 216 HG -0.80 -0.01 -0.13 -0.04 1.64 0.65 1sq4A1 LEU 216 HD13 -0.13 0.10 -0.38 -0.04 0.93 0.47 1sq4A1 LEU 216 HD23 -0.54 -0.01 -0.16 -0.04 0.89 0.14 1sq4A1 TYR 217 H 0.25 0.72 0.21 -0.55 8.29 8.92 1sq4A1 TYR 217 HA 0.25 0.27 1.02 -0.75 4.56 5.35 1sq4A1 TYR 217 HB2 0.52 0.01 -0.11 -0.04 3.06 3.44 1sq4A1 TYR 217 HB3 0.25 -0.08 0.13 -0.04 2.98 3.23 1sq4A1 TYR 217 HD2 0.25 -0.10 -0.32 -0.04 7.15 6.94 1sq4A1 TYR 217 HE2 0.26 0.03 -0.09 -0.04 6.85 7.00 1sq4A1 VAL 218 H -0.24 0.66 0.17 -0.55 8.24 8.29 1sq4A1 VAL 218 HA 0.09 0.03 0.51 -0.75 4.13 4.00 1sq4A1 VAL 218 HB -0.11 -0.02 0.09 -0.04 2.12 2.04 1sq4A1 VAL 218 HG13 0.08 -0.04 -0.45 -0.04 0.97 0.52 1sq4A1 VAL 218 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 1sq4A1 LEU 219 H 0.16 0.42 0.61 -0.55 8.37 9.02 1sq4A1 LEU 219 HA 0.43 0.13 0.76 -0.75 4.35 4.91 1sq4A1 LEU 219 HB2 0.24 0.03 0.08 -0.04 1.64 1.95 1sq4A1 LEU 219 HB3 0.45 0.01 0.09 -0.04 1.64 2.15 1sq4A1 LEU 219 HG 0.25 -0.06 0.10 -0.04 1.64 1.89 1sq4A1 LEU 219 HD13 0.19 0.00 -0.06 -0.04 0.93 1.01 1sq4A1 LEU 219 HD23 0.32 0.01 0.01 -0.04 0.89 1.19 1sq4A1 GLU 220 H 0.07 0.47 0.27 -0.55 8.60 8.86 1sq4A1 GLU 220 HA 0.14 0.04 0.73 -0.75 4.29 4.44 1sq4A1 GLU 220 HB2 0.09 0.22 -0.13 -0.04 2.09 2.24 1sq4A1 GLU 220 HB3 0.08 -0.06 -0.02 -0.04 1.99 1.95 1sq4A1 GLU 220 HG2 0.10 0.24 -0.22 -0.04 2.34 2.41 1sq4A1 GLU 220 HG3 0.07 -0.10 0.08 -0.04 2.34 2.35 1sq4A1 GLY 221 H 0.13 0.08 0.19 -0.55 8.43 8.28 1sq4A1 GLY 221 HA2 0.16 -0.02 0.37 -0.51 4.01 4.01 1sq4A1 GLY 221 HA3 0.34 0.25 0.79 -0.51 4.01 4.88 1sq4A1 LYS 222 H 0.15 0.31 0.24 -0.55 8.42 8.56 1sq4A1 LYS 222 HA 0.05 0.34 0.95 -0.75 4.32 4.90 1sq4A1 LYS 222 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.78 1sq4A1 LYS 222 HB3 -0.04 0.04 0.12 -0.04 1.79 1.87 1sq4A1 LYS 222 HG2 0.04 0.13 -0.12 -0.04 1.46 1.47 1sq4A1 LYS 222 HG3 0.04 -0.08 -0.21 -0.04 1.46 1.17 1sq4A1 LYS 222 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.61 1sq4A1 LYS 222 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 1sq4A1 LYS 222 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1sq4A1 LYS 222 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1sq4A1 ALA 223 H -0.21 0.59 0.39 -0.55 8.40 8.62 1sq4A1 ALA 223 HA -0.25 0.00 0.47 -0.75 4.34 3.81 1sq4A1 ALA 223 HB3 -1.03 0.05 -0.19 -0.04 1.41 0.20 1sq4A1 VAL 224 H -0.06 0.55 0.14 -0.55 8.24 8.32 1sq4A1 VAL 224 HA 0.02 0.18 0.79 -0.75 4.13 4.36 1sq4A1 VAL 224 HB -0.07 0.00 0.18 -0.04 2.12 2.19 1sq4A1 VAL 224 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.73 1sq4A1 VAL 224 HG23 -0.14 -0.01 -0.06 -0.04 0.95 0.70 1sq4A1 TYR 225 H 0.15 0.71 0.20 -0.55 8.29 8.80 1sq4A1 TYR 225 HA -0.04 0.11 0.88 -0.75 4.56 4.75 1sq4A1 TYR 225 HB2 -0.09 -0.04 -0.08 -0.04 3.06 2.81 1sq4A1 TYR 225 HB3 -0.14 0.03 -0.09 -0.04 2.98 2.75 1sq4A1 TYR 225 HD2 -0.16 -0.06 -0.27 -0.04 7.15 6.62 1sq4A1 TYR 225 HE2 -0.04 0.01 -0.18 -0.04 6.85 6.60 1sq4A1 ARG 226 H -0.74 0.99 0.32 -0.55 8.46 8.48 1sq4A1 ARG 226 HA -0.71 0.25 0.75 -0.75 4.34 3.87 1sq4A1 ARG 226 HB2 -3.11 -0.01 -0.20 -0.04 1.90 -1.46 1sq4A1 ARG 226 HB3 -1.11 -0.08 0.15 -0.04 1.80 0.71 1sq4A1 ARG 226 HG2 -1.05 -0.01 -0.18 -0.04 1.67 0.39 1sq4A1 ARG 226 HG3 -0.77 -0.05 -0.45 -0.04 1.67 0.36 1sq4A1 ARG 226 HD2 -1.01 0.11 -0.72 -0.04 3.22 1.55 1sq4A1 ARG 226 HD3 -3.19 0.01 -0.35 -0.04 3.22 -0.35 1sq4A1 LEU 227 H -0.45 0.80 0.14 -0.55 8.37 8.31 1sq4A1 LEU 227 HA -0.36 0.29 0.90 -0.75 4.35 4.44 1sq4A1 LEU 227 HB2 -1.16 0.02 0.09 -0.04 1.64 0.55 1sq4A1 LEU 227 HB3 -0.95 0.01 -0.05 -0.04 1.64 0.60 1sq4A1 LEU 227 HG -0.09 -0.11 -0.38 -0.04 1.64 1.02 1sq4A1 LEU 227 HD13 -0.25 0.01 -0.18 -0.04 0.93 0.47 1sq4A1 LEU 227 HD23 -0.13 0.03 -0.15 -0.04 0.89 0.60 1sq4A1 ASN 228 H -0.28 0.60 0.03 -0.55 8.53 8.34 1sq4A1 ASN 228 HA -0.16 -0.02 0.38 -0.75 4.76 4.20 1sq4A1 ASN 228 HB2 -0.02 0.03 0.03 -0.04 2.88 2.87 1sq4A1 ASN 228 HB3 0.03 0.08 -0.18 -0.04 2.79 2.68 1sq4A1 ASN 228 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.01 1sq4A1 ASN 228 HD22 0.18 -0.02 0.03 -0.04 7.74 7.88 1sq4A1 GLN 229 H -0.26 0.08 -0.10 -0.55 8.47 7.64 1sq4A1 GLN 229 HA -0.19 -0.05 0.25 -0.75 4.36 3.62 1sq4A1 GLN 229 HB2 -0.04 0.33 -0.13 -0.04 2.15 2.27 1sq4A1 GLN 229 HB3 -0.04 -0.05 0.14 -0.04 2.02 2.04 1sq4A1 GLN 229 HG2 -0.07 -0.07 -0.20 -0.04 2.40 2.01 1sq4A1 GLN 229 HG3 -0.03 0.01 -0.08 -0.04 2.39 2.25 1sq4A1 GLN 229 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1sq4A1 GLN 229 HE22 -0.02 0.01 0.01 -0.04 7.69 7.66 1sq4A1 ASP 230 H -0.30 0.24 -1.02 -0.55 8.40 6.77 1sq4A1 ASP 230 HA -0.04 0.12 0.98 -0.75 4.63 4.93 1sq4A1 ASP 230 HB2 -0.11 0.25 0.09 -0.04 2.71 2.89 1sq4A1 ASP 230 HB3 0.03 -0.00 -0.10 -0.04 2.70 2.59 1sq4A1 TRP 231 H 0.19 0.14 0.05 -0.55 7.97 7.80 1sq4A1 TRP 231 HA -0.12 0.24 0.73 -0.75 4.62 4.71 1sq4A1 TRP 231 HB2 -0.10 -0.03 0.06 -0.04 3.23 3.12 1sq4A1 TRP 231 HB3 -0.12 0.00 -0.15 -0.04 3.23 2.92 1sq4A1 TRP 231 HD1 -0.10 0.03 -0.09 -0.04 7.22 7.02 1sq4A1 TRP 231 HE1 -0.11 -0.01 -0.12 -0.04 10.20 9.92 1sq4A1 TRP 231 HE3 -0.14 0.04 -0.63 -0.04 7.59 6.81 1sq4A1 TRP 231 HZ2 -0.10 -0.02 -0.13 -0.04 7.44 7.15 1sq4A1 TRP 231 HZ3 -0.08 0.11 -0.36 -0.04 7.13 6.77 1sq4A1 TRP 231 HH2 -0.01 -0.02 -0.24 -0.04 7.19 6.87 1sq4A1 VAL 232 H 0.11 0.88 0.33 -0.55 8.24 9.02 1sq4A1 VAL 232 HA 0.05 0.09 0.84 -0.75 4.13 4.35 1sq4A1 VAL 232 HB 0.00 0.07 0.00 -0.04 2.12 2.16 1sq4A1 VAL 232 HG13 0.03 -0.00 -0.32 -0.04 0.97 0.64 1sq4A1 VAL 232 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.79 1sq4A1 GLU 233 H 0.00 0.12 0.15 -0.55 8.60 8.33 1sq4A1 GLU 233 HA -0.02 0.20 0.83 -0.75 4.29 4.54 1sq4A1 GLU 233 HB2 -0.03 -0.03 0.15 -0.04 2.09 2.15 1sq4A1 GLU 233 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.91 1sq4A1 GLU 233 HG2 -0.06 0.02 -0.03 -0.04 2.34 2.24 1sq4A1 GLU 233 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.22 1sq4A1 VAL 234 H -0.06 0.60 0.44 -0.55 8.24 8.67 1sq4A1 VAL 234 HA -0.05 0.14 0.82 -0.75 4.13 4.29 1sq4A1 VAL 234 HB -0.05 0.03 -0.03 -0.04 2.12 2.04 1sq4A1 VAL 234 HG13 -0.09 0.03 -0.32 -0.04 0.97 0.55 1sq4A1 VAL 234 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 1sq4A1 GLU 235 H -0.05 0.20 0.16 -0.55 8.60 8.37 1sq4A1 GLU 235 HA 0.08 0.29 0.98 -0.75 4.29 4.89 1sq4A1 GLU 235 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.18 1sq4A1 GLU 235 HB3 -0.02 -0.05 -0.09 -0.04 1.99 1.80 1sq4A1 GLU 235 HG2 -0.07 -0.10 -0.05 -0.04 2.34 2.09 1sq4A1 GLU 235 HG3 -0.12 0.15 -0.26 -0.04 2.34 2.06 1sq4A1 ALA 236 H 0.02 0.22 0.15 -0.55 8.40 8.24 1sq4A1 ALA 236 HA -0.04 0.08 0.14 -0.75 4.34 3.78 1sq4A1 ALA 236 HB3 0.07 -0.03 -0.01 -0.04 1.41 1.40 1sq4A1 GLY 237 H -0.31 0.73 0.33 -0.55 8.43 8.63 1sq4A1 GLY 237 HA2 -0.32 0.05 0.33 -0.51 4.01 3.57 1sq4A1 GLY 237 HA3 -0.90 0.08 0.84 -0.51 4.01 3.52 1sq4A1 ASP 238 H -0.28 0.45 0.03 -0.55 8.40 8.07 1sq4A1 ASP 238 HA -0.13 0.19 0.69 -0.75 4.63 4.63 1sq4A1 ASP 238 HB2 -0.13 0.00 0.15 -0.04 2.71 2.70 1sq4A1 ASP 238 HB3 -0.11 0.07 0.03 -0.04 2.70 2.65 1sq4A1 PHE 239 H 0.04 0.68 0.28 -0.55 8.34 8.79 1sq4A1 PHE 239 HA -0.11 0.31 0.95 -0.75 4.62 5.02 1sq4A1 PHE 239 HB2 0.09 0.03 -0.05 -0.04 3.15 3.18 1sq4A1 PHE 239 HB3 0.05 -0.00 0.15 -0.04 3.06 3.22 1sq4A1 PHE 239 HD2 0.23 -0.04 -0.10 -0.04 7.28 7.33 1sq4A1 PHE 239 HE2 0.27 -0.06 -0.16 -0.04 7.38 7.39 1sq4A1 PHE 239 HZ 0.49 -0.06 -0.02 -0.04 7.32 7.69 1sq4A1 TRP 241 HA -0.33 -0.06 0.40 -0.75 4.62 3.88 1sq4A1 TRP 241 HB2 0.13 -0.03 -0.02 -0.04 3.23 3.27 1sq4A1 TRP 241 HB3 0.04 -0.04 0.07 -0.04 3.23 3.26 1sq4A1 TRP 241 HD1 0.09 -0.08 -0.38 -0.04 7.22 6.81 1sq4A1 TRP 241 HE1 0.12 0.04 -0.26 -0.04 10.20 10.07 1sq4A1 TRP 241 HE3 0.23 -0.07 -0.10 -0.04 7.59 7.61 1sq4A1 TRP 241 HZ2 0.22 0.14 0.02 -0.04 7.44 7.78 1sq4A1 TRP 241 HZ3 0.29 -0.05 -0.15 -0.04 7.13 7.19 1sq4A1 TRP 241 HH2 0.35 -0.02 -0.12 -0.04 7.19 7.36 1sq4A1 LEU 242 H -1.13 0.49 0.28 -0.55 8.37 7.45 1sq4A1 LEU 242 HA -0.29 0.20 1.06 -0.75 4.35 4.57 1sq4A1 LEU 242 HB2 -0.86 0.06 0.14 -0.04 1.64 0.93 1sq4A1 LEU 242 HB3 -0.36 -0.09 -0.04 -0.04 1.64 1.11 1sq4A1 LEU 242 HG -0.25 0.06 -0.14 -0.04 1.64 1.28 1sq4A1 LEU 242 HD13 -0.43 -0.01 -0.11 -0.04 0.93 0.33 1sq4A1 LEU 242 HD23 -0.13 -0.03 -0.09 -0.04 0.89 0.60 1sq4A1 ARG 243 H -0.10 0.51 0.28 -0.55 8.46 8.60 1sq4A1 ARG 243 HA 0.02 0.12 0.53 -0.75 4.34 4.25 1sq4A1 ARG 243 HB2 0.07 0.07 0.24 -0.04 1.90 2.24 1sq4A1 ARG 243 HB3 0.09 -0.00 0.01 -0.04 1.80 1.86 1sq4A1 ARG 243 HG2 0.31 0.00 -0.16 -0.04 1.67 1.78 1sq4A1 ARG 243 HG3 0.17 -0.02 -0.26 -0.04 1.67 1.51 1sq4A1 ARG 243 HD2 0.14 0.01 0.02 -0.04 3.22 3.34 1sq4A1 ARG 243 HD3 0.20 -0.02 0.02 -0.04 3.22 3.37 1sq4A1 ALA 244 H -0.04 -0.04 0.07 -0.55 8.40 7.84 1sq4A1 ALA 244 HA -0.18 0.21 0.76 -0.75 4.34 4.37 1sq4A1 ALA 244 HB3 -0.07 0.08 0.27 -0.04 1.41 1.65 1sq4A1 PHE 245 H -0.38 0.73 0.23 -0.55 8.34 8.38 1sq4A1 PHE 245 HA -0.00 -0.00 0.33 -0.75 4.62 4.19 1sq4A1 PHE 245 HB2 -0.01 0.23 -0.01 -0.04 3.15 3.33 1sq4A1 PHE 245 HB3 -0.00 -0.09 0.17 -0.04 3.06 3.10 1sq4A1 PHE 245 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.16 1sq4A1 PHE 245 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.28 1sq4A1 PHE 245 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 1sq4A1 CYS 246 H 0.02 -0.12 -0.93 -0.55 8.50 6.91 1sq4A1 CYS 246 HA 0.04 0.06 0.43 -0.75 4.58 4.35 1sq4A1 CYS 246 HB2 0.01 0.01 0.15 -0.04 2.97 3.10 1sq4A1 CYS 246 HB3 -0.07 -0.04 0.08 -0.04 2.97 2.90 1sq4A1 PRO 247 HA -0.04 0.05 0.46 -0.51 4.44 4.40 1sq4A1 PRO 247 HB2 -0.18 -0.18 0.09 -0.04 2.28 1.96 1sq4A1 PRO 247 HB3 -0.14 0.04 0.11 -0.04 2.02 1.99 1sq4A1 PRO 247 HG2 -0.06 -0.04 0.12 -0.04 2.03 2.01 1sq4A1 PRO 247 HG3 -0.01 0.13 0.15 -0.04 2.03 2.26 1sq4A1 PRO 247 HD2 -0.05 -0.06 0.27 -0.04 3.68 3.80 1sq4A1 PRO 247 HD3 0.02 0.28 0.34 -0.04 3.65 4.24 1sq4A1 GLN 248 H -0.12 0.13 0.19 -0.55 8.47 8.11 1sq4A1 GLN 248 HA -0.32 0.44 1.02 -0.75 4.36 4.74 1sq4A1 GLN 248 HB2 -0.00 -0.20 -0.08 -0.04 2.15 1.82 1sq4A1 GLN 248 HB3 -0.05 0.05 -0.16 -0.04 2.02 1.82 1sq4A1 GLN 248 HG2 -0.02 0.11 -0.27 -0.04 2.40 2.19 1sq4A1 GLN 248 HG3 0.01 0.14 -0.23 -0.04 2.39 2.27 1sq4A1 GLN 248 HE21 0.27 -0.00 -0.12 -0.04 6.97 7.08 1sq4A1 GLN 248 HE22 0.32 0.01 -0.17 -0.04 7.69 7.80 1sq4A1 ALA 249 H -0.69 0.58 0.29 -0.55 8.40 8.04 1sq4A1 ALA 249 HA -0.40 0.27 0.87 -0.75 4.34 4.33 1sq4A1 ALA 249 HB3 -0.54 -0.01 -0.02 -0.04 1.41 0.80 1sq4A1 CYS 250 H -0.30 0.56 0.26 -0.55 8.50 8.47 1sq4A1 CYS 250 HA -0.34 0.20 1.14 -0.75 4.58 4.83 1sq4A1 CYS 250 HB2 -0.59 0.03 -0.21 -0.04 2.97 2.16 1sq4A1 CYS 250 HB3 -0.53 0.01 0.01 -0.04 2.97 2.42 1sq4A1 TYR 251 H 0.03 0.35 0.01 -0.55 8.29 8.13 1sq4A1 TYR 251 HA -0.07 0.18 0.78 -0.75 4.56 4.70 1sq4A1 TYR 251 HB2 0.09 0.02 -0.10 -0.04 3.06 3.03 1sq4A1 TYR 251 HB3 -0.13 -0.14 0.28 -0.04 2.98 2.96 1sq4A1 TYR 251 HD2 -0.13 -0.03 -0.11 -0.04 7.15 6.84 1sq4A1 TYR 251 HE2 -0.14 -0.01 -0.06 -0.04 6.85 6.59 1sq4A1 SER 252 H -0.16 0.28 -0.13 -0.55 8.46 7.91 1sq4A1 SER 252 HA -0.23 -0.06 0.76 -0.75 4.49 4.21 1sq4A1 SER 252 HB2 0.04 0.05 -0.03 -0.04 3.95 3.97 1sq4A1 SER 252 HB3 -0.13 -0.10 0.00 -0.04 3.93 3.66 1sq4A1 GLY 253 H -0.05 0.04 0.25 -0.55 8.43 8.12 1sq4A1 GLY 253 HA2 -0.02 0.48 0.89 -0.51 4.01 4.85 1sq4A1 GLY 253 HA3 0.02 -0.11 0.28 -0.51 4.01 3.68 1sq4A1 GLY 254 H -0.03 0.01 0.06 -0.55 8.43 7.92 1sq4A1 GLY 254 HA2 0.00 -0.02 0.34 -0.51 4.01 3.83 1sq4A1 GLY 254 HA3 0.02 -0.04 0.31 -0.51 4.01 3.79 1sq4A1 PRO 255 HA 0.02 0.15 0.55 -0.51 4.44 4.64 1sq4A1 PRO 255 HB2 0.02 0.00 0.05 -0.04 2.28 2.31 1sq4A1 PRO 255 HB3 0.01 0.00 0.14 -0.04 2.02 2.14 1sq4A1 PRO 255 HG2 0.03 -0.03 0.11 -0.04 2.03 2.10 1sq4A1 PRO 255 HG3 0.02 0.01 0.09 -0.04 2.03 2.12 1sq4A1 PRO 255 HD2 0.02 0.02 0.23 -0.04 3.68 3.91 1sq4A1 PRO 255 HD3 0.01 0.12 0.20 -0.04 3.65 3.93 1sq4A1 GLY 256 H 0.05 -0.04 -0.17 -0.55 8.43 7.72 1sq4A1 GLY 256 HA2 0.05 0.18 0.69 -0.51 4.01 4.41 1sq4A1 GLY 256 HA3 0.06 -0.05 0.32 -0.51 4.01 3.82 1sq4A1 ARG 257 H 0.07 0.06 0.12 -0.55 8.46 8.15 1sq4A1 ARG 257 HA 0.13 0.25 0.70 -0.75 4.34 4.67 1sq4A1 ARG 257 HB2 0.06 -0.03 0.06 -0.04 1.90 1.94 1sq4A1 ARG 257 HB3 0.07 -0.04 -0.02 -0.04 1.80 1.76 1sq4A1 ARG 257 HG2 0.09 0.00 -0.19 -0.04 1.67 1.53 1sq4A1 ARG 257 HG3 0.11 0.10 -0.08 -0.04 1.67 1.75 1sq4A1 ARG 257 HD2 0.04 -0.01 -0.16 -0.04 3.22 3.05 1sq4A1 ARG 257 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.13 1sq4A1 PHE 258 H 0.29 0.73 0.27 -0.55 8.34 9.08 1sq4A1 PHE 258 HA 0.10 0.23 0.96 -0.75 4.62 5.16 1sq4A1 PHE 258 HB2 0.08 -0.02 -0.00 -0.04 3.15 3.17 1sq4A1 PHE 258 HB3 0.15 0.07 0.14 -0.04 3.06 3.38 1sq4A1 PHE 258 HD2 0.00 -0.06 -0.21 -0.04 7.28 6.97 1sq4A1 PHE 258 HE2 0.02 -0.01 -0.35 -0.04 7.38 6.99 1sq4A1 PHE 258 HZ -0.01 -0.00 -0.29 -0.04 7.32 6.98 1sq4A1 ARG 259 H -0.21 0.67 0.32 -0.55 8.46 8.69 1sq4A1 ARG 259 HA -0.34 0.24 0.90 -0.75 4.34 4.39 1sq4A1 ARG 259 HB2 -0.06 0.06 -0.03 -0.04 1.90 1.83 1sq4A1 ARG 259 HB3 -0.03 -0.05 -0.09 -0.04 1.80 1.59 1sq4A1 ARG 259 HG2 0.03 -0.02 -0.15 -0.04 1.67 1.48 1sq4A1 ARG 259 HG3 0.08 -0.03 -0.11 -0.04 1.67 1.56 1sq4A1 ARG 259 HD2 0.04 -0.04 -0.22 -0.04 3.22 2.97 1sq4A1 ARG 259 HD3 0.05 0.01 -0.13 -0.04 3.22 3.12 1sq4A1 TYR 260 H -0.46 0.49 0.31 -0.55 8.29 8.08 1sq4A1 TYR 260 HA 0.01 -0.06 1.09 -0.75 4.56 4.85 1sq4A1 TYR 260 HB2 -0.01 0.07 -0.38 -0.04 3.06 2.70 1sq4A1 TYR 260 HB3 -0.19 -0.07 -0.30 -0.04 2.98 2.38 1sq4A1 TYR 260 HD2 -0.20 0.03 -0.40 -0.04 7.15 6.53 1sq4A1 TYR 260 HE2 0.22 -0.00 -0.16 -0.04 6.85 6.86 1sq4A1 LEU 261 H 0.27 0.63 0.37 -0.55 8.37 9.10 1sq4A1 LEU 261 HA 0.06 0.17 0.74 -0.75 4.35 4.57 1sq4A1 LEU 261 HB2 -0.11 -0.02 0.11 -0.04 1.64 1.58 1sq4A1 LEU 261 HB3 0.17 -0.01 0.19 -0.04 1.64 1.96 1sq4A1 LEU 261 HG 0.14 0.02 -0.26 -0.04 1.64 1.50 1sq4A1 LEU 261 HD13 -0.33 0.04 -0.08 -0.04 0.93 0.52 1sq4A1 LEU 261 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.61 1sq4A1 LEU 262 H 0.14 0.79 0.38 -0.55 8.37 9.14 1sq4A1 LEU 262 HA 0.08 0.30 1.00 -0.75 4.35 4.97 1sq4A1 LEU 262 HB2 0.34 -0.04 -0.17 -0.04 1.64 1.73 1sq4A1 LEU 262 HB3 0.17 -0.10 -0.03 -0.04 1.64 1.64 1sq4A1 LEU 262 HG 0.17 0.19 -0.05 -0.04 1.64 1.91 1sq4A1 LEU 262 HD13 0.26 -0.04 -0.15 -0.04 0.93 0.96 1sq4A1 LEU 262 HD23 0.00 -0.01 -0.53 -0.04 0.89 0.32 1sq4A1 TYR 263 H -0.32 0.39 0.26 -0.55 8.29 8.07 1sq4A1 TYR 263 HA -0.05 0.44 1.16 -0.75 4.56 5.35 1sq4A1 TYR 263 HB2 -0.61 0.08 -0.01 -0.04 3.06 2.48 1sq4A1 TYR 263 HB3 -0.14 -0.02 -0.05 -0.04 2.98 2.72 1sq4A1 TYR 263 HD2 -0.54 0.02 -0.20 -0.04 7.15 6.38 1sq4A1 TYR 263 HE2 0.32 0.00 -0.13 -0.04 6.85 7.00 1sq4A1 LYS 264 H 0.05 0.81 0.37 -0.55 8.42 9.08 1sq4A1 LYS 264 HA 0.29 0.07 0.71 -0.75 4.32 4.64 1sq4A1 LYS 264 HB2 -0.80 0.06 0.03 -0.04 1.87 1.12 1sq4A1 LYS 264 HB3 -0.34 -0.01 -0.05 -0.04 1.79 1.35 1sq4A1 LYS 264 HG2 -0.12 -0.07 -0.24 -0.04 1.46 0.98 1sq4A1 LYS 264 HG3 -0.14 0.11 -0.12 -0.04 1.46 1.27 1sq4A1 LYS 264 HD2 -0.81 0.01 -0.16 -0.04 1.69 0.69 1sq4A1 LYS 264 HD3 -0.52 -0.07 -0.21 -0.04 1.68 0.83 1sq4A1 LYS 264 HE2 -0.03 -0.06 -0.20 -0.04 2.99 2.67 1sq4A1 LYS 264 HE3 0.08 0.02 -0.16 -0.04 2.99 2.89 1sq4A1 ASP 265 H 0.35 0.18 0.23 -0.55 8.40 8.61 1sq4A1 ASP 265 HA 0.24 0.29 1.07 -0.75 4.63 5.48 1sq4A1 ASP 265 HB2 0.09 0.08 0.07 -0.04 2.71 2.91 1sq4A1 ASP 265 HB3 0.03 -0.05 0.05 -0.04 2.70 2.69 1sq4A1 VAL 266 H 0.02 0.57 0.18 -0.55 8.24 8.46 1sq4A1 VAL 266 HA 0.06 0.10 0.71 -0.75 4.13 4.24 1sq4A1 VAL 266 HB -0.05 -0.18 0.07 -0.04 2.12 1.91 1sq4A1 VAL 266 HG13 -0.01 -0.01 -0.39 -0.04 0.97 0.52 1sq4A1 VAL 266 HG23 -0.51 0.06 -0.43 -0.04 0.95 0.03 1sq4A1 ASN 267 H -0.00 0.08 0.11 -0.55 8.53 8.17 1sq4A1 ASN 267 HA -0.01 -0.07 0.29 -0.75 4.76 4.22 1sq4A1 ASN 267 HB2 0.01 0.31 -0.00 -0.04 2.88 3.16 1sq4A1 ASN 267 HB3 0.01 -0.05 0.12 -0.04 2.79 2.83 1sq4A1 ASN 267 HD21 0.10 -0.09 -0.12 -0.04 7.03 6.88 1sq4A1 ASN 267 HD22 0.07 0.50 -0.01 -0.04 7.74 8.26 1sq4A1 ARG 268 H -0.01 0.12 -0.28 -0.55 8.46 7.75 1sq4A1 ARG 268 HA -0.05 0.10 0.68 -0.75 4.34 4.31 1sq4A1 ARG 268 HB2 -0.01 0.18 -0.27 -0.04 1.90 1.75 1sq4A1 ARG 268 HB3 0.02 0.09 -0.10 -0.04 1.80 1.76 1sq4A1 ARG 268 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.60 1sq4A1 ARG 268 HG3 -0.01 -0.19 0.12 -0.04 1.67 1.55 1sq4A1 ARG 268 HD2 -0.11 -0.04 -0.01 -0.04 3.22 3.03 1sq4A1 ARG 268 HD3 -0.08 -0.05 -0.09 -0.04 3.22 2.95 1sq4A1 HIS 269 H 0.05 0.09 0.03 -0.55 8.41 8.04 1sq4A1 HIS 269 HA 0.01 0.10 0.34 -0.75 4.63 4.33 1sq4A1 HIS 269 HB2 0.01 0.00 0.08 -0.04 3.26 3.32 1sq4A1 HIS 269 HB3 0.01 0.03 0.06 -0.04 3.20 3.26 1sq4A1 HIS 269 HD2 0.01 0.01 0.00 -0.04 6.97 6.94 1sq4A1 HIS 269 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1sq4A1 ARG 271 HA 0.06 -0.11 0.10 -0.75 4.34 3.64 1sq4A1 ARG 271 HB2 0.13 -0.05 -0.11 -0.04 1.90 1.83 1sq4A1 ARG 271 HB3 0.12 0.03 0.07 -0.04 1.80 1.98 1sq4A1 ARG 271 HG2 0.13 -0.03 0.12 -0.04 1.67 1.85 1sq4A1 ARG 271 HG3 0.45 -0.04 0.00 -0.04 1.67 2.04 1sq4A1 ARG 271 HD2 0.15 0.07 0.13 -0.04 3.22 3.53 1sq4A1 ARG 271 HD3 0.27 0.01 -0.00 -0.04 3.22 3.46 1sq4A1 LEU 272 H 0.03 0.12 0.06 -0.55 8.37 8.04 1sq4A1 LEU 272 HA 0.03 0.17 0.97 -0.75 4.35 4.77 1sq4A1 LEU 272 HB2 0.00 -0.03 0.07 -0.04 1.64 1.63 1sq4A1 LEU 272 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1sq4A1 LEU 272 HG -0.00 0.01 -0.13 -0.04 1.64 1.48 1sq4A1 LEU 272 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1sq4A1 LEU 272 HD23 0.01 0.04 -0.05 -0.04 0.89 0.85 1sq4A1 THR 273 H 0.03 0.10 0.12 -0.55 8.28 7.99 1sq4A1 THR 273 HA 0.04 0.03 0.35 -0.75 4.39 4.05 1sq4A1 THR 273 HB 0.04 0.03 0.10 -0.04 4.32 4.45 1sq4A1 THR 273 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 1sq4A1 LEU 274 H 0.02 0.11 0.18 -0.55 8.37 8.13 1sq4A1 LEU 274 HA 0.01 0.12 0.76 -0.75 4.35 4.48 1sq4A1 LEU 274 HB2 0.01 -0.02 0.10 -0.04 1.64 1.70 1sq4A1 LEU 274 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 1sq4A1 LEU 274 HG 0.02 -0.01 0.07 -0.04 1.64 1.68 1sq4A1 LEU 274 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 1sq4A1 LEU 274 HD23 0.01 0.03 -0.04 -0.04 0.89 0.86 1sq4A1 ASN 275 H 0.01 0.12 0.06 -0.55 8.53 8.17 1sq4A1 ASN 275 HA 0.01 0.17 0.44 -0.75 4.76 4.62 1sq4A1 ASN 275 HB2 0.01 0.04 -0.14 -0.04 2.88 2.74 1sq4A1 ASN 275 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 1sq4A1 ASN 275 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1sq4A1 ASN 275 HD22 0.01 -0.04 0.00 -0.04 7.74 7.67