============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 12 1.000 18.968 35.320 89.011 -99.200 -91.000 PHE 15 1.000 21.089 41.781 84.916 -99.200 -91.000 PHE 16 1.000 19.475 42.602 94.177 -99.200 -91.000 HIS 30 0.900 10.969 63.537 91.132 -99.200 -91.000 TYR 46 0.840 16.819 43.253 106.157 -99.200 -91.000 TYR 63 0.840 16.133 32.980 75.840 -99.200 -91.000 TRP 85 1.040 18.251 38.750 89.560 -99.200 -91.000 TRP6 85 1.020 18.284 38.565 91.898 -99.200 -91.000 PHE 90 1.000 4.812 36.589 92.889 -99.200 -91.000 TRP 113 1.040 11.161 45.608 105.364 -99.200 -91.000 TRP6 113 1.020 13.168 46.905 105.390 -99.200 -91.000 TYR 114 0.840 7.086 41.199 111.353 -99.200 -91.000 PHE 128 1.000 -0.082 46.011 98.660 -99.200 -91.000 TYR 135 0.840 3.467 43.102 87.600 -99.200 -91.000 TYR 141 0.840 16.284 44.843 81.701 -99.200 -91.000 TYR 147 0.840 9.441 38.222 75.149 -99.200 -91.000 TYR 148 0.840 5.230 45.115 78.219 -99.200 -91.000 HIS 150 0.900 1.519 36.218 74.569 -99.200 -91.000 PHE 155 1.000 6.703 37.570 86.163 -99.200 -91.000 TYR 160 0.840 -7.318 35.167 91.417 -99.200 -91.000 HIS 182 0.900 -11.947 22.537 107.387 -99.200 -91.000 PHE 183 1.000 -3.596 21.697 110.252 -99.200 -91.000 TYR 188 0.840 0.812 19.301 102.162 -99.200 -91.000 TYR 194 0.840 -4.852 26.757 93.126 -99.200 -91.000 PHE 198 1.000 -1.061 26.950 89.344 -99.200 -91.000 TYR 199 0.840 6.522 31.298 94.402 -99.200 -91.000 PHE 201 1.000 9.588 23.512 91.343 -99.200 -91.000 TYR 202 0.840 2.549 27.665 84.051 -99.200 -91.000 TYR 210 0.840 3.077 32.835 77.401 -99.200 -91.000 HIS 220 0.900 2.482 28.480 78.253 -99.200 -91.000 TYR 233 0.840 10.029 14.634 95.548 -99.200 -91.000 PHE 234 1.000 11.648 22.154 96.100 -99.200 -91.000 TYR 240 0.840 12.163 12.435 104.937 -99.200 -91.000 PHE 244 1.000 10.739 12.155 110.271 -99.200 -91.000 TRP 264 1.040 2.838 14.311 102.341 -99.200 -91.000 TRP6 264 1.020 4.058 12.360 102.875 -99.200 -91.000 TYR 285 0.840 1.458 20.043 114.451 -99.200 -91.000 TYR 300 0.840 4.954 13.990 112.517 -99.200 -91.000 PHE 309 1.000 10.902 11.498 101.385 -99.200 -91.000 TYR 312 0.840 4.930 11.790 97.462 -99.200 -91.000 TYR 317 0.840 13.160 9.753 88.742 -99.200 -91.000 HIS 327 0.900 0.856 15.632 80.161 -99.200 -91.000 PHE 336 1.000 9.488 19.812 80.907 -99.200 -91.000 TYR 344 0.840 11.507 13.784 91.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ubyA1 SER 20 HA 0.00 0.06 0.25 -0.75 4.49 4.05 1ubyA1 SER 20 HB2 -0.00 0.08 0.05 -0.04 3.95 4.04 1ubyA1 SER 20 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 1ubyA1 PRO 21 HA 0.01 0.09 0.35 -0.51 4.44 4.38 1ubyA1 PRO 21 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 1ubyA1 PRO 21 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1ubyA1 PRO 21 HG2 0.01 -0.04 0.10 -0.04 2.03 2.05 1ubyA1 PRO 21 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 1ubyA1 PRO 21 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 1ubyA1 PRO 21 HD3 0.01 0.19 0.16 -0.04 3.65 3.96 1ubyA1 VAL 22 H 0.01 0.13 -0.14 -0.55 8.24 7.69 1ubyA1 VAL 22 HA 0.01 0.06 0.28 -0.75 4.13 3.72 1ubyA1 VAL 22 HB 0.01 -0.01 0.02 -0.04 2.12 2.09 1ubyA1 VAL 22 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 1ubyA1 VAL 22 HG23 0.01 0.01 0.03 -0.04 0.95 0.95 1ubyA1 VAL 23 H 0.00 0.21 -0.24 -0.55 8.24 7.66 1ubyA1 VAL 23 HA 0.00 0.09 0.64 -0.75 4.13 4.12 1ubyA1 VAL 23 HB -0.00 0.05 0.13 -0.04 2.12 2.26 1ubyA1 VAL 23 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 1ubyA1 VAL 23 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.89 1ubyA1 VAL 24 H -0.00 0.62 0.08 -0.55 8.24 8.39 1ubyA1 VAL 24 HA -0.01 0.01 0.36 -0.75 4.13 3.74 1ubyA1 VAL 24 HB 0.00 0.12 0.05 -0.04 2.12 2.26 1ubyA1 VAL 24 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.73 1ubyA1 VAL 24 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1ubyA1 GLU 25 H 0.01 0.63 -0.18 -0.55 8.60 8.52 1ubyA1 GLU 25 HA 0.02 0.00 0.44 -0.75 4.29 4.00 1ubyA1 GLU 25 HB2 0.01 0.08 0.09 -0.04 2.09 2.23 1ubyA1 GLU 25 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 1ubyA1 GLU 25 HG2 0.02 0.00 -0.03 -0.04 2.34 2.29 1ubyA1 GLU 25 HG3 0.03 -0.07 0.06 -0.04 2.34 2.32 1ubyA1 ARG 26 H 0.02 0.38 -0.25 -0.55 8.46 8.05 1ubyA1 ARG 26 HA 0.03 -0.02 0.40 -0.75 4.34 3.99 1ubyA1 ARG 26 HB2 0.01 0.13 0.31 -0.04 1.90 2.32 1ubyA1 ARG 26 HB3 0.02 -0.06 0.09 -0.04 1.80 1.82 1ubyA1 ARG 26 HG2 0.02 -0.06 0.05 -0.04 1.67 1.64 1ubyA1 ARG 26 HG3 0.02 -0.07 0.05 -0.04 1.67 1.63 1ubyA1 ARG 26 HD2 0.01 -0.03 0.08 -0.04 3.22 3.24 1ubyA1 ARG 26 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1ubyA1 GLU 27 H 0.01 0.75 -0.16 -0.55 8.60 8.66 1ubyA1 GLU 27 HA 0.03 -0.04 0.25 -0.75 4.29 3.78 1ubyA1 GLU 27 HB2 -0.01 0.19 0.19 -0.04 2.09 2.42 1ubyA1 GLU 27 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.87 1ubyA1 GLU 27 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 1ubyA1 GLU 27 HG3 -0.00 0.12 -0.07 -0.04 2.34 2.34 1ubyA1 ARG 28 H 0.02 0.65 0.06 -0.55 8.46 8.63 1ubyA1 ARG 28 HA 0.07 -0.07 0.34 -0.75 4.34 3.93 1ubyA1 ARG 28 HB2 0.05 0.05 0.13 -0.04 1.90 2.08 1ubyA1 ARG 28 HB3 0.06 -0.05 0.06 -0.04 1.80 1.83 1ubyA1 ARG 28 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 1ubyA1 ARG 28 HG3 0.01 0.14 -0.08 -0.04 1.67 1.69 1ubyA1 ARG 28 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1ubyA1 ARG 28 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 1ubyA1 GLU 29 H 0.07 0.88 -0.06 -0.55 8.60 8.94 1ubyA1 GLU 29 HA 0.10 -0.04 0.45 -0.75 4.29 4.06 1ubyA1 GLU 29 HB2 0.06 0.12 0.13 -0.04 2.09 2.35 1ubyA1 GLU 29 HB3 0.06 -0.07 0.05 -0.04 1.99 2.00 1ubyA1 GLU 29 HG2 0.06 -0.07 0.01 -0.04 2.34 2.30 1ubyA1 GLU 29 HG3 0.05 0.24 0.03 -0.04 2.34 2.62 1ubyA1 GLU 30 H 0.11 0.57 -0.16 -0.55 8.60 8.57 1ubyA1 GLU 30 HA 0.11 0.01 0.41 -0.75 4.29 4.07 1ubyA1 GLU 30 HB2 0.07 0.17 0.15 -0.04 2.09 2.43 1ubyA1 GLU 30 HB3 0.11 0.05 0.09 -0.04 1.99 2.20 1ubyA1 GLU 30 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.24 1ubyA1 GLU 30 HG3 0.04 -0.03 0.01 -0.04 2.34 2.32 1ubyA1 PHE 31 H 0.28 0.46 -0.04 -0.55 8.34 8.50 1ubyA1 PHE 31 HA 0.30 0.01 0.36 -0.75 4.62 4.54 1ubyA1 PHE 31 HB2 0.03 0.04 0.08 -0.04 3.15 3.26 1ubyA1 PHE 31 HB3 0.07 0.07 0.18 -0.04 3.06 3.35 1ubyA1 PHE 31 HD2 -0.07 0.02 -0.05 -0.04 7.28 7.14 1ubyA1 PHE 31 HE2 -0.83 0.02 -0.03 -0.04 7.38 6.50 1ubyA1 PHE 31 HZ -1.22 0.01 -0.38 -0.04 7.32 5.68 1ubyA1 VAL 32 H 0.35 0.57 0.03 -0.55 8.24 8.64 1ubyA1 VAL 32 HA 0.43 -0.02 0.33 -0.75 4.13 4.12 1ubyA1 VAL 32 HB 0.17 0.11 0.07 -0.04 2.12 2.42 1ubyA1 VAL 32 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.80 1ubyA1 VAL 32 HG23 0.19 0.02 0.03 -0.04 0.95 1.14 1ubyA1 GLY 33 H 0.18 0.50 -0.30 -0.55 8.43 8.27 1ubyA1 GLY 33 HA2 0.09 -0.03 0.48 -0.51 4.01 4.04 1ubyA1 GLY 33 HA3 0.12 0.06 0.35 -0.51 4.01 4.03 1ubyA1 PHE 34 H 0.26 0.39 -0.77 -0.55 8.34 7.66 1ubyA1 PHE 34 HA -0.07 0.06 0.76 -0.75 4.62 4.61 1ubyA1 PHE 34 HB2 0.06 0.20 0.13 -0.04 3.15 3.49 1ubyA1 PHE 34 HB3 -0.00 0.08 0.11 -0.04 3.06 3.21 1ubyA1 PHE 34 HD2 0.00 0.05 -0.05 -0.04 7.28 7.24 1ubyA1 PHE 34 HE2 -0.14 -0.02 0.00 -0.04 7.38 7.18 1ubyA1 PHE 34 HZ -0.11 0.00 -0.01 -0.04 7.32 7.17 1ubyA1 PHE 35 H -0.10 0.46 -0.08 -0.55 8.34 8.07 1ubyA1 PHE 35 HA -1.23 -0.05 0.35 -0.75 4.62 2.95 1ubyA1 PHE 35 HB2 -0.81 0.02 0.15 -0.04 3.15 2.47 1ubyA1 PHE 35 HB3 -0.35 0.11 0.14 -0.04 3.06 2.91 1ubyA1 PHE 35 HD2 -1.53 0.01 -0.08 -0.04 7.28 5.63 1ubyA1 PHE 35 HE2 -0.26 0.01 -0.10 -0.04 7.38 6.99 1ubyA1 PHE 35 HZ -0.17 0.06 -0.21 -0.04 7.32 6.95 1ubyA1 PRO 36 HA -0.31 0.04 0.34 -0.51 4.44 3.99 1ubyA1 PRO 36 HB2 -0.16 0.04 -0.02 -0.04 2.28 2.10 1ubyA1 PRO 36 HB3 -0.11 0.01 0.06 -0.04 2.02 1.94 1ubyA1 PRO 36 HG2 -0.06 0.17 0.03 -0.04 2.03 2.14 1ubyA1 PRO 36 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 1ubyA1 PRO 36 HD2 -0.09 0.21 -0.19 -0.04 3.68 3.57 1ubyA1 PRO 36 HD3 0.07 0.13 0.06 -0.04 3.65 3.87 1ubyA1 GLN 37 H -0.46 0.36 -0.32 -0.55 8.47 7.51 1ubyA1 GLN 37 HA -0.27 -0.01 0.33 -0.75 4.36 3.65 1ubyA1 GLN 37 HB2 -0.56 0.05 0.15 -0.04 2.15 1.75 1ubyA1 GLN 37 HB3 -1.31 0.13 0.14 -0.04 2.02 0.94 1ubyA1 GLN 37 HG2 -0.04 0.01 0.03 -0.04 2.40 2.35 1ubyA1 GLN 37 HG3 -0.30 -0.02 -0.09 -0.04 2.39 1.94 1ubyA1 GLN 37 HE21 -0.07 -0.02 0.01 -0.04 6.97 6.85 1ubyA1 GLN 37 HE22 -0.05 0.00 -0.02 -0.04 7.69 7.58 1ubyA1 ILE 38 H -0.87 0.37 -0.15 -0.55 8.25 7.05 1ubyA1 ILE 38 HA -0.37 -0.00 0.27 -0.75 4.18 3.33 1ubyA1 ILE 38 HB -1.04 0.14 0.15 -0.04 1.89 1.09 1ubyA1 ILE 38 HG12 -1.03 0.14 0.01 -0.04 1.49 0.57 1ubyA1 ILE 38 HG13 -0.75 -0.03 -0.01 -0.04 1.21 0.38 1ubyA1 ILE 38 HG23 -0.30 -0.02 -0.11 -0.04 0.93 0.46 1ubyA1 ILE 38 HD13 -0.23 -0.02 -0.01 -0.04 0.88 0.58 1ubyA1 VAL 39 H -0.80 0.59 -0.16 -0.55 8.24 7.32 1ubyA1 VAL 39 HA -0.39 -0.01 0.32 -0.75 4.13 3.30 1ubyA1 VAL 39 HB -0.41 0.14 0.24 -0.04 2.12 2.05 1ubyA1 VAL 39 HG13 -0.17 -0.02 -0.09 -0.04 0.97 0.65 1ubyA1 VAL 39 HG23 -0.87 0.04 -0.04 -0.04 0.95 0.05 1ubyA1 ARG 40 H -0.28 0.94 0.04 -0.55 8.46 8.61 1ubyA1 ARG 40 HA -0.12 -0.10 0.30 -0.75 4.34 3.66 1ubyA1 ARG 40 HB2 -0.17 0.17 0.20 -0.04 1.90 2.06 1ubyA1 ARG 40 HB3 -0.10 -0.08 -0.04 -0.04 1.80 1.54 1ubyA1 ARG 40 HG2 -0.10 -0.07 0.04 -0.04 1.67 1.50 1ubyA1 ARG 40 HG3 -0.14 0.10 0.00 -0.04 1.67 1.59 1ubyA1 ARG 40 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.07 1ubyA1 ARG 40 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 1ubyA1 ASP 41 H -0.18 0.79 -0.11 -0.55 8.40 8.35 1ubyA1 ASP 41 HA -0.08 -0.07 0.42 -0.75 4.63 4.15 1ubyA1 ASP 41 HB2 -0.12 0.21 0.25 -0.04 2.71 3.02 1ubyA1 ASP 41 HB3 -0.03 -0.06 0.04 -0.04 2.70 2.61 1ubyA1 LEU 42 H -0.15 0.73 -0.05 -0.55 8.37 8.35 1ubyA1 LEU 42 HA -0.06 -0.02 0.23 -0.75 4.35 3.75 1ubyA1 LEU 42 HB2 -0.14 0.13 0.14 -0.04 1.64 1.73 1ubyA1 LEU 42 HB3 -0.07 -0.09 0.05 -0.04 1.64 1.49 1ubyA1 LEU 42 HG -0.12 0.11 0.10 -0.04 1.64 1.68 1ubyA1 LEU 42 HD13 -0.14 -0.03 -0.09 -0.04 0.93 0.63 1ubyA1 LEU 42 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1ubyA1 THR 43 H -0.09 0.35 -0.16 -0.55 8.28 7.82 1ubyA1 THR 43 HA -0.04 0.18 1.11 -0.75 4.39 4.89 1ubyA1 THR 43 HB -0.04 -0.07 -0.05 -0.04 4.32 4.11 1ubyA1 THR 43 HG23 -0.06 0.01 -0.18 -0.04 1.22 0.94 1ubyA1 GLU 44 H -0.07 0.77 0.22 -0.55 8.60 8.98 1ubyA1 GLU 44 HA -0.04 0.01 0.41 -0.75 4.29 3.92 1ubyA1 GLU 44 HB2 -0.06 0.05 0.20 -0.04 2.09 2.24 1ubyA1 GLU 44 HB3 -0.05 0.00 0.17 -0.04 1.99 2.07 1ubyA1 GLU 44 HG2 -0.03 -0.01 -0.08 -0.04 2.34 2.18 1ubyA1 GLU 44 HG3 -0.03 -0.04 -0.07 -0.04 2.34 2.16 1ubyA1 ASP 45 H -0.03 0.25 -0.07 -0.55 8.40 8.01 1ubyA1 ASP 45 HA -0.00 0.11 0.56 -0.75 4.63 4.54 1ubyA1 ASP 45 HB2 -0.02 0.06 0.10 -0.04 2.71 2.81 1ubyA1 ASP 45 HB3 0.00 -0.00 0.07 -0.04 2.70 2.73 1ubyA1 GLY 46 H -0.02 0.26 -0.62 -0.55 8.43 7.51 1ubyA1 GLY 46 HA2 0.01 0.03 0.55 -0.51 4.01 4.09 1ubyA1 GLY 46 HA3 -0.01 0.08 0.26 -0.51 4.01 3.82 1ubyA1 ILE 47 H -0.00 0.56 -0.01 -0.55 8.25 8.25 1ubyA1 ILE 47 HA 0.01 0.03 0.39 -0.75 4.18 3.86 1ubyA1 ILE 47 HB -0.00 0.06 0.05 -0.04 1.89 1.95 1ubyA1 ILE 47 HG12 -0.02 0.36 0.01 -0.04 1.49 1.80 1ubyA1 ILE 47 HG13 -0.02 -0.05 -0.10 -0.04 1.21 1.00 1ubyA1 ILE 47 HG23 0.00 -0.01 -0.00 -0.04 0.93 0.87 1ubyA1 ILE 47 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 1ubyA1 GLY 48 H 0.03 0.15 -0.38 -0.55 8.43 7.67 1ubyA1 GLY 48 HA2 0.01 0.15 0.61 -0.51 4.01 4.28 1ubyA1 GLY 48 HA3 0.01 0.00 0.21 -0.51 4.01 3.72 1ubyA1 HIS 49 H 0.12 0.18 -0.24 -0.55 8.41 7.92 1ubyA1 HIS 49 HA -0.01 0.10 0.38 -0.75 4.63 4.35 1ubyA1 HIS 49 HB2 -0.01 0.18 0.22 -0.04 3.26 3.62 1ubyA1 HIS 49 HB3 -0.00 -0.13 0.19 -0.04 3.20 3.22 1ubyA1 HIS 49 HD2 -0.01 0.09 0.06 -0.04 6.97 7.07 1ubyA1 HIS 49 HE1 -0.00 0.06 0.02 -0.04 7.75 7.79 1ubyA1 PRO 50 HA -0.02 0.15 0.55 -0.51 4.44 4.61 1ubyA1 PRO 50 HB2 -0.09 0.01 0.05 -0.04 2.28 2.21 1ubyA1 PRO 50 HB3 -0.08 0.06 0.17 -0.04 2.02 2.13 1ubyA1 PRO 50 HG2 -0.32 0.02 0.06 -0.04 2.03 1.75 1ubyA1 PRO 50 HG3 -0.21 0.07 0.11 -0.04 2.03 1.96 1ubyA1 PRO 50 HD2 -1.54 -0.04 0.14 -0.04 3.68 2.20 1ubyA1 PRO 50 HD3 -0.53 0.16 0.23 -0.04 3.65 3.47 1ubyA1 GLU 51 H 0.46 -0.06 -0.40 -0.55 8.60 8.06 1ubyA1 GLU 51 HA 0.08 0.32 1.06 -0.75 4.29 5.00 1ubyA1 GLU 51 HB2 0.43 -0.07 0.08 -0.04 2.09 2.49 1ubyA1 GLU 51 HB3 0.11 0.03 -0.10 -0.04 1.99 1.99 1ubyA1 GLU 51 HG2 0.07 0.06 -0.01 -0.04 2.34 2.42 1ubyA1 GLU 51 HG3 0.10 -0.03 -0.10 -0.04 2.34 2.27 1ubyA1 VAL 52 H 0.29 0.04 0.06 -0.55 8.24 8.08 1ubyA1 VAL 52 HA 0.03 0.19 0.86 -0.75 4.13 4.45 1ubyA1 VAL 52 HB -0.05 -0.02 0.11 -0.04 2.12 2.12 1ubyA1 VAL 52 HG13 -0.06 0.01 -0.06 -0.04 0.97 0.82 1ubyA1 VAL 52 HG23 -0.28 0.02 0.04 -0.04 0.95 0.68 1ubyA1 GLY 53 H 0.12 0.48 -0.09 -0.55 8.43 8.38 1ubyA1 GLY 53 HA2 0.05 0.19 0.34 -0.51 4.01 4.08 1ubyA1 GLY 53 HA3 0.05 0.26 0.14 -0.51 4.01 3.96 1ubyA1 ASP 54 H 0.03 0.14 -0.42 -0.55 8.40 7.61 1ubyA1 ASP 54 HA 0.03 0.10 0.41 -0.75 4.63 4.41 1ubyA1 ASP 54 HB2 0.03 0.00 0.05 -0.04 2.71 2.75 1ubyA1 ASP 54 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 1ubyA1 ALA 55 H 0.02 0.15 -0.19 -0.55 8.40 7.84 1ubyA1 ALA 55 HA 0.03 0.04 0.37 -0.75 4.34 4.03 1ubyA1 ALA 55 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1ubyA1 VAL 56 H 0.01 0.55 -0.09 -0.55 8.24 8.16 1ubyA1 VAL 56 HA -0.00 0.04 0.35 -0.75 4.13 3.77 1ubyA1 VAL 56 HB -0.02 0.03 0.06 -0.04 2.12 2.14 1ubyA1 VAL 56 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1ubyA1 VAL 56 HG23 -0.01 -0.03 -0.25 -0.04 0.95 0.62 1ubyA1 ALA 57 H 0.02 0.50 -0.38 -0.55 8.40 7.99 1ubyA1 ALA 57 HA 0.01 0.00 0.44 -0.75 4.34 4.04 1ubyA1 ALA 57 HB3 0.02 0.06 0.13 -0.04 1.41 1.58 1ubyA1 ARG 58 H 0.03 0.48 -0.23 -0.55 8.46 8.20 1ubyA1 ARG 58 HA 0.08 0.02 0.48 -0.75 4.34 4.16 1ubyA1 ARG 58 HB2 0.07 0.03 0.10 -0.04 1.90 2.06 1ubyA1 ARG 58 HB3 0.06 0.15 0.12 -0.04 1.80 2.10 1ubyA1 ARG 58 HG2 0.15 0.00 -0.17 -0.04 1.67 1.61 1ubyA1 ARG 58 HG3 0.17 -0.05 0.05 -0.04 1.67 1.80 1ubyA1 ARG 58 HD2 0.09 0.01 -0.01 -0.04 3.22 3.26 1ubyA1 ARG 58 HD3 0.09 -0.00 -0.03 -0.04 3.22 3.23 1ubyA1 LEU 59 H 0.02 0.45 -0.19 -0.55 8.37 8.10 1ubyA1 LEU 59 HA -0.01 -0.02 0.39 -0.75 4.35 3.96 1ubyA1 LEU 59 HB2 0.00 0.02 0.10 -0.04 1.64 1.73 1ubyA1 LEU 59 HB3 -0.02 0.19 0.02 -0.04 1.64 1.79 1ubyA1 LEU 59 HG -0.01 -0.02 -0.01 -0.04 1.64 1.56 1ubyA1 LEU 59 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.76 1ubyA1 LEU 59 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1ubyA1 LYS 60 H -0.01 0.45 -0.35 -0.55 8.42 7.96 1ubyA1 LYS 60 HA -0.05 0.01 0.37 -0.75 4.32 3.89 1ubyA1 LYS 60 HB2 -0.02 0.04 0.10 -0.04 1.87 1.94 1ubyA1 LYS 60 HB3 0.00 0.19 0.14 -0.04 1.79 2.08 1ubyA1 LYS 60 HG2 -0.00 -0.01 -0.18 -0.04 1.46 1.23 1ubyA1 LYS 60 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 1ubyA1 LYS 60 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 1ubyA1 LYS 60 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.65 1ubyA1 LYS 60 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.89 1ubyA1 LYS 60 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1ubyA1 GLU 61 H 0.02 0.32 -0.26 -0.55 8.60 8.14 1ubyA1 GLU 61 HA 0.05 0.01 0.31 -0.75 4.29 3.90 1ubyA1 GLU 61 HB2 0.09 0.10 0.18 -0.04 2.09 2.42 1ubyA1 GLU 61 HB3 0.17 0.02 0.01 -0.04 1.99 2.15 1ubyA1 GLU 61 HG2 0.15 -0.02 0.03 -0.04 2.34 2.46 1ubyA1 GLU 61 HG3 0.09 -0.01 0.02 -0.04 2.34 2.40 1ubyA1 VAL 62 H -0.11 0.42 -0.17 -0.55 8.24 7.83 1ubyA1 VAL 62 HA -1.03 -0.01 0.35 -0.75 4.13 2.69 1ubyA1 VAL 62 HB -0.18 0.14 0.15 -0.04 2.12 2.20 1ubyA1 VAL 62 HG13 -0.38 -0.01 -0.15 -0.04 0.97 0.39 1ubyA1 VAL 62 HG23 -0.15 0.05 0.01 -0.04 0.95 0.82 1ubyA1 LEU 63 H -0.10 0.71 -0.07 -0.55 8.37 8.36 1ubyA1 LEU 63 HA -0.01 -0.04 0.39 -0.75 4.35 3.93 1ubyA1 LEU 63 HB2 -0.03 0.23 0.24 -0.04 1.64 2.04 1ubyA1 LEU 63 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 1ubyA1 LEU 63 HG -0.13 -0.05 -0.01 -0.04 1.64 1.40 1ubyA1 LEU 63 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.84 1ubyA1 LEU 63 HD23 -0.08 0.07 -0.12 -0.04 0.89 0.72 1ubyA1 GLN 64 H 0.01 0.66 -0.08 -0.55 8.47 8.52 1ubyA1 GLN 64 HA 0.13 -0.04 0.27 -0.75 4.36 3.97 1ubyA1 GLN 64 HB2 0.06 0.07 0.06 -0.04 2.15 2.30 1ubyA1 GLN 64 HB3 0.06 -0.06 0.02 -0.04 2.02 2.00 1ubyA1 GLN 64 HG2 0.15 -0.08 -0.01 -0.04 2.40 2.42 1ubyA1 GLN 64 HG3 0.04 0.24 0.06 -0.04 2.39 2.68 1ubyA1 GLN 64 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 1ubyA1 GLN 64 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 1ubyA1 TYR 65 H -0.01 0.61 -0.17 -0.55 8.29 8.17 1ubyA1 TYR 65 HA 0.01 0.04 0.62 -0.75 4.56 4.47 1ubyA1 TYR 65 HB2 0.01 0.00 0.07 -0.04 3.06 3.10 1ubyA1 TYR 65 HB3 -0.37 -0.03 0.09 -0.04 2.98 2.63 1ubyA1 TYR 65 HD2 0.21 -0.03 -0.09 -0.04 7.15 7.20 1ubyA1 TYR 65 HE2 0.20 0.00 -0.06 -0.04 6.85 6.95 1ubyA1 ASN 66 H -0.08 0.51 -0.04 -0.55 8.53 8.37 1ubyA1 ASN 66 HA -0.03 0.26 0.94 -0.75 4.76 5.18 1ubyA1 ASN 66 HB2 -0.13 0.06 0.05 -0.04 2.88 2.82 1ubyA1 ASN 66 HB3 -0.03 -0.09 -0.05 -0.04 2.79 2.59 1ubyA1 ASN 66 HD21 -1.27 -0.12 -0.00 -0.04 7.03 5.59 1ubyA1 ASN 66 HD22 -0.70 0.24 0.10 -0.04 7.74 7.34 1ubyA1 ALA 67 H 0.00 0.56 0.18 -0.55 8.40 8.60 1ubyA1 ALA 67 HA 0.10 -0.00 0.51 -0.75 4.34 4.19 1ubyA1 ALA 67 HB3 0.27 -0.03 0.06 -0.04 1.41 1.67 1ubyA1 PRO 68 HA -0.03 -0.05 0.51 -0.51 4.44 4.36 1ubyA1 PRO 68 HB2 -0.24 0.08 -0.06 -0.04 2.28 2.01 1ubyA1 PRO 68 HB3 -0.51 -0.06 0.07 -0.04 2.02 1.47 1ubyA1 PRO 68 HG2 -0.37 0.16 0.04 -0.04 2.03 1.82 1ubyA1 PRO 68 HG3 -1.64 -0.08 -0.01 -0.04 2.03 0.25 1ubyA1 PRO 68 HD2 -0.17 0.28 -0.27 -0.04 3.68 3.49 1ubyA1 PRO 68 HD3 -0.16 0.20 0.14 -0.04 3.65 3.79 1ubyA1 GLY 69 H -0.01 0.04 0.13 -0.55 8.43 8.04 1ubyA1 GLY 69 HA2 -0.03 -0.00 0.32 -0.51 4.01 3.79 1ubyA1 GLY 69 HA3 -0.05 0.28 0.69 -0.51 4.01 4.42 1ubyA1 GLY 70 H 0.01 0.06 -0.05 -0.55 8.43 7.91 1ubyA1 GLY 70 HA2 0.01 0.21 0.74 -0.51 4.01 4.46 1ubyA1 GLY 70 HA3 0.00 -0.08 0.37 -0.51 4.01 3.80 1ubyA1 LYS 71 H -0.01 0.05 0.19 -0.55 8.42 8.09 1ubyA1 LYS 71 HA -0.00 0.29 0.78 -0.75 4.32 4.63 1ubyA1 LYS 71 HB2 -0.00 -0.03 0.17 -0.04 1.87 1.97 1ubyA1 LYS 71 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 1ubyA1 LYS 71 HG2 0.01 0.07 -0.11 -0.04 1.46 1.39 1ubyA1 LYS 71 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 1ubyA1 LYS 71 HD2 0.01 0.03 0.08 -0.04 1.69 1.76 1ubyA1 LYS 71 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 1ubyA1 LYS 71 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1ubyA1 LYS 71 HE3 -0.01 -0.07 -0.00 -0.04 2.99 2.87 1ubyA1 CYS 72 H -0.07 0.01 0.10 -0.55 8.50 7.99 1ubyA1 CYS 72 HA -0.21 -0.02 0.32 -0.75 4.58 3.92 1ubyA1 CYS 72 HB2 -0.05 0.45 0.32 -0.04 2.97 3.64 1ubyA1 CYS 72 HB3 -0.32 -0.08 0.16 -0.04 2.97 2.70 1ubyA1 ASN 73 H -0.13 0.08 -0.16 -0.55 8.53 7.77 1ubyA1 ASN 73 HA -0.21 0.11 0.16 -0.75 4.76 4.07 1ubyA1 ASN 73 HB2 -0.15 0.08 0.07 -0.04 2.88 2.84 1ubyA1 ASN 73 HB3 -0.09 0.07 0.01 -0.04 2.79 2.74 1ubyA1 ASN 73 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 1ubyA1 ASN 73 HD22 -0.05 0.08 -0.03 -0.04 7.74 7.70 1ubyA1 ARG 74 H -0.23 -0.11 -0.54 -0.55 8.46 7.02 1ubyA1 ARG 74 HA -0.34 0.24 0.37 -0.75 4.34 3.86 1ubyA1 ARG 74 HB2 -0.16 -0.12 0.09 -0.04 1.90 1.66 1ubyA1 ARG 74 HB3 -0.20 0.11 0.02 -0.04 1.80 1.69 1ubyA1 ARG 74 HG2 -0.50 0.22 0.05 -0.04 1.67 1.40 1ubyA1 ARG 74 HG3 -0.29 -0.15 -0.01 -0.04 1.67 1.18 1ubyA1 ARG 74 HD2 -0.10 -0.05 -0.00 -0.04 3.22 3.03 1ubyA1 ARG 74 HD3 -0.43 0.12 0.01 -0.04 3.22 2.88 1ubyA1 GLY 75 H -0.32 -0.01 -0.01 -0.55 8.43 7.55 1ubyA1 GLY 75 HA2 -0.22 0.10 0.51 -0.51 4.01 3.89 1ubyA1 GLY 75 HA3 -0.56 0.05 0.28 -0.51 4.01 3.27 1ubyA1 LEU 76 H -0.68 0.79 -0.18 -0.55 8.37 7.75 1ubyA1 LEU 76 HA -0.55 -0.02 0.36 -0.75 4.35 3.39 1ubyA1 LEU 76 HB2 -0.34 0.06 -0.04 -0.04 1.64 1.29 1ubyA1 LEU 76 HB3 -0.24 -0.04 -0.10 -0.04 1.64 1.22 1ubyA1 LEU 76 HG -0.86 -0.04 -0.01 -0.04 1.64 0.69 1ubyA1 LEU 76 HD13 -0.17 -0.02 -0.18 -0.04 0.93 0.53 1ubyA1 LEU 76 HD23 -0.20 -0.01 -0.10 -0.04 0.89 0.54 1ubyA1 THR 77 H -0.28 0.49 -0.38 -0.55 8.28 7.56 1ubyA1 THR 77 HA -0.15 -0.05 0.41 -0.75 4.39 3.85 1ubyA1 THR 77 HB -0.23 0.38 0.25 -0.04 4.32 4.68 1ubyA1 THR 77 HG23 -0.14 -0.03 -0.18 -0.04 1.22 0.83 1ubyA1 VAL 78 H -0.17 0.41 -0.18 -0.55 8.24 7.75 1ubyA1 VAL 78 HA -0.07 0.12 0.36 -0.75 4.13 3.78 1ubyA1 VAL 78 HB -0.08 0.12 0.17 -0.04 2.12 2.28 1ubyA1 VAL 78 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1ubyA1 VAL 78 HG23 -0.05 0.03 0.04 -0.04 0.95 0.94 1ubyA1 VAL 79 H -0.12 0.28 -0.19 -0.55 8.24 7.66 1ubyA1 VAL 79 HA -0.01 -0.01 0.30 -0.75 4.13 3.66 1ubyA1 VAL 79 HB -0.12 0.21 0.17 -0.04 2.12 2.33 1ubyA1 VAL 79 HG13 -0.02 -0.01 -0.30 -0.04 0.97 0.61 1ubyA1 VAL 79 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.81 1ubyA1 ALA 80 H -0.09 0.60 -0.05 -0.55 8.40 8.31 1ubyA1 ALA 80 HA -0.03 0.02 0.39 -0.75 4.34 3.96 1ubyA1 ALA 80 HB3 -0.07 0.00 0.04 -0.04 1.41 1.35 1ubyA1 ALA 81 H -0.07 0.64 -0.20 -0.55 8.40 8.22 1ubyA1 ALA 81 HA -0.11 -0.03 0.29 -0.75 4.34 3.74 1ubyA1 ALA 81 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 1ubyA1 TYR 82 H 0.08 0.74 -0.12 -0.55 8.29 8.44 1ubyA1 TYR 82 HA -0.07 0.01 0.42 -0.75 4.56 4.16 1ubyA1 TYR 82 HB2 -0.06 0.01 0.15 -0.04 3.06 3.12 1ubyA1 TYR 82 HB3 -0.05 0.11 0.21 -0.04 2.98 3.20 1ubyA1 TYR 82 HD2 -0.05 0.02 -0.04 -0.04 7.15 7.03 1ubyA1 TYR 82 HE2 -0.03 0.04 -0.07 -0.04 6.85 6.76 1ubyA1 ARG 83 H 0.08 0.61 -0.14 -0.55 8.46 8.45 1ubyA1 ARG 83 HA -0.04 -0.05 0.29 -0.75 4.34 3.79 1ubyA1 ARG 83 HB2 0.03 -0.00 0.14 -0.04 1.90 2.03 1ubyA1 ARG 83 HB3 -0.02 0.38 0.18 -0.04 1.80 2.30 1ubyA1 ARG 83 HG2 -0.03 -0.03 -0.11 -0.04 1.67 1.46 1ubyA1 ARG 83 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1ubyA1 ARG 83 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 1ubyA1 ARG 83 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.08 1ubyA1 GLU 84 H -0.09 0.30 -0.55 -0.55 8.60 7.72 1ubyA1 GLU 84 HA -0.08 0.11 0.82 -0.75 4.29 4.38 1ubyA1 GLU 84 HB2 -0.09 -0.04 -0.03 -0.04 2.09 1.89 1ubyA1 GLU 84 HB3 -0.12 0.05 0.13 -0.04 1.99 2.01 1ubyA1 GLU 84 HG2 -0.13 -0.14 -0.03 -0.04 2.34 2.00 1ubyA1 GLU 84 HG3 -0.10 0.03 0.07 -0.04 2.34 2.30 1ubyA1 LEU 85 H -0.19 0.41 -0.21 -0.55 8.37 7.83 1ubyA1 LEU 85 HA -0.12 0.08 0.81 -0.75 4.35 4.36 1ubyA1 LEU 85 HB2 -0.18 0.13 0.18 -0.04 1.64 1.72 1ubyA1 LEU 85 HB3 -0.15 -0.09 -0.09 -0.04 1.64 1.27 1ubyA1 LEU 85 HG -0.13 0.03 -0.06 -0.04 1.64 1.44 1ubyA1 LEU 85 HD13 -0.09 -0.04 -0.20 -0.04 0.93 0.57 1ubyA1 LEU 85 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 1ubyA1 SER 86 H -0.39 0.61 0.18 -0.55 8.46 8.32 1ubyA1 SER 86 HA -0.28 -0.02 0.48 -0.75 4.49 3.92 1ubyA1 SER 86 HB2 -0.25 -0.01 -0.11 -0.04 3.95 3.53 1ubyA1 SER 86 HB3 -0.86 -0.02 0.09 -0.04 3.93 3.10 1ubyA1 GLY 87 H -0.10 0.01 0.20 -0.55 8.43 8.00 1ubyA1 GLY 87 HA2 -0.06 0.27 0.70 -0.51 4.01 4.41 1ubyA1 GLY 87 HA3 -0.04 -0.02 0.33 -0.51 4.01 3.77 1ubyA1 PRO 88 HA -0.01 0.11 0.33 -0.51 4.44 4.36 1ubyA1 PRO 88 HB2 -0.00 0.01 0.01 -0.04 2.28 2.25 1ubyA1 PRO 88 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1ubyA1 PRO 88 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1ubyA1 PRO 88 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 1ubyA1 PRO 88 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1ubyA1 PRO 88 HD3 -0.03 0.23 0.23 -0.04 3.65 4.04 1ubyA1 GLY 89 H -0.00 0.09 -0.32 -0.55 8.43 7.65 1ubyA1 GLY 89 HA2 0.02 0.07 0.41 -0.51 4.01 3.99 1ubyA1 GLY 89 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 1ubyA1 GLN 90 H 0.00 0.41 -0.25 -0.55 8.47 8.09 1ubyA1 GLN 90 HA 0.08 0.12 0.92 -0.75 4.36 4.73 1ubyA1 GLN 90 HB2 -0.04 0.02 0.19 -0.04 2.15 2.27 1ubyA1 GLN 90 HB3 0.17 0.02 0.23 -0.04 2.02 2.40 1ubyA1 GLN 90 HG2 0.07 0.11 0.07 -0.04 2.40 2.61 1ubyA1 GLN 90 HG3 0.06 -0.03 -0.15 -0.04 2.39 2.23 1ubyA1 GLN 90 HE21 -0.04 0.08 0.13 -0.04 6.97 7.10 1ubyA1 GLN 90 HE22 -0.03 0.15 0.14 -0.04 7.69 7.90 1ubyA1 LYS 91 H 0.04 0.29 -0.28 -0.55 8.42 7.92 1ubyA1 LYS 91 HA 0.14 0.24 0.86 -0.75 4.32 4.81 1ubyA1 LYS 91 HB2 0.02 0.05 0.04 -0.04 1.87 1.94 1ubyA1 LYS 91 HB3 0.04 -0.04 0.13 -0.04 1.79 1.88 1ubyA1 LYS 91 HG2 0.02 0.03 -0.12 -0.04 1.46 1.36 1ubyA1 LYS 91 HG3 -0.03 0.03 -0.44 -0.04 1.46 0.98 1ubyA1 LYS 91 HD2 -0.01 -0.05 -0.12 -0.04 1.69 1.47 1ubyA1 LYS 91 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 1ubyA1 LYS 91 HE2 -0.04 -0.06 -0.18 -0.04 2.99 2.67 1ubyA1 LYS 91 HE3 -0.05 0.06 -0.06 -0.04 2.99 2.90 1ubyA1 ASP 92 H 0.07 0.11 -0.18 -0.55 8.40 7.85 1ubyA1 ASP 92 HA 0.04 0.15 0.37 -0.75 4.63 4.43 1ubyA1 ASP 92 HB2 0.03 -0.15 0.14 -0.04 2.71 2.69 1ubyA1 ASP 92 HB3 0.04 0.15 0.14 -0.04 2.70 2.99 1ubyA1 ALA 93 H 0.02 0.18 0.21 -0.55 8.40 8.27 1ubyA1 ALA 93 HA 0.01 0.14 0.32 -0.75 4.34 4.05 1ubyA1 ALA 93 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 1ubyA1 GLU 94 H 0.03 0.04 -0.17 -0.55 8.60 7.95 1ubyA1 GLU 94 HA 0.04 0.13 0.46 -0.75 4.29 4.16 1ubyA1 GLU 94 HB2 0.04 -0.07 0.11 -0.04 2.09 2.14 1ubyA1 GLU 94 HB3 0.05 0.11 -0.01 -0.04 1.99 2.10 1ubyA1 GLU 94 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1ubyA1 GLU 94 HG3 0.03 0.05 0.04 -0.04 2.34 2.41 1ubyA1 SER 95 H 0.05 0.01 -0.24 -0.55 8.46 7.72 1ubyA1 SER 95 HA 0.02 0.06 0.29 -0.75 4.49 4.09 1ubyA1 SER 95 HB2 0.11 0.04 -0.07 -0.04 3.95 3.99 1ubyA1 SER 95 HB3 0.17 0.15 -0.05 -0.04 3.93 4.16 1ubyA1 LEU 96 H 0.00 0.57 -0.32 -0.55 8.37 8.08 1ubyA1 LEU 96 HA -0.11 0.04 0.42 -0.75 4.35 3.96 1ubyA1 LEU 96 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 1ubyA1 LEU 96 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.52 1ubyA1 LEU 96 HG 0.04 0.28 -0.38 -0.04 1.64 1.54 1ubyA1 LEU 96 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1ubyA1 LEU 96 HD23 0.14 -0.09 -0.20 -0.04 0.89 0.70 1ubyA1 ARG 97 H -0.08 0.67 -0.05 -0.55 8.46 8.46 1ubyA1 ARG 97 HA -0.38 -0.02 0.36 -0.75 4.34 3.54 1ubyA1 ARG 97 HB2 0.02 0.12 0.09 -0.04 1.90 2.08 1ubyA1 ARG 97 HB3 -0.12 -0.07 0.07 -0.04 1.80 1.63 1ubyA1 ARG 97 HG2 -0.10 -0.05 0.13 -0.04 1.67 1.61 1ubyA1 ARG 97 HG3 -0.00 0.08 0.16 -0.04 1.67 1.86 1ubyA1 ARG 97 HD2 0.02 -0.02 0.02 -0.04 3.22 3.21 1ubyA1 ARG 97 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 1ubyA1 CYS 98 H -0.07 0.48 -0.29 -0.55 8.50 8.07 1ubyA1 CYS 98 HA -0.09 -0.00 0.37 -0.75 4.58 4.11 1ubyA1 CYS 98 HB2 -0.04 0.10 0.05 -0.04 2.97 3.04 1ubyA1 CYS 98 HB3 0.09 -0.08 -0.07 -0.04 2.97 2.87 1ubyA1 ALA 99 H -0.24 0.51 -0.13 -0.55 8.40 8.00 1ubyA1 ALA 99 HA -0.17 0.00 0.39 -0.75 4.34 3.81 1ubyA1 ALA 99 HB3 -0.33 0.05 0.10 -0.04 1.41 1.18 1ubyA1 LEU 100 H -0.14 0.52 -0.17 -0.55 8.37 8.03 1ubyA1 LEU 100 HA 0.21 -0.03 0.33 -0.75 4.35 4.10 1ubyA1 LEU 100 HB2 -0.51 0.13 0.16 -0.04 1.64 1.38 1ubyA1 LEU 100 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.48 1ubyA1 LEU 100 HG -0.07 0.03 -0.01 -0.04 1.64 1.55 1ubyA1 LEU 100 HD13 -0.41 -0.00 -0.10 -0.04 0.93 0.37 1ubyA1 LEU 100 HD23 0.20 -0.00 -0.12 -0.04 0.89 0.92 1ubyA1 ALA 101 H -0.13 0.82 0.04 -0.55 8.40 8.59 1ubyA1 ALA 101 HA 0.21 -0.04 0.48 -0.75 4.34 4.24 1ubyA1 ALA 101 HB3 -0.49 0.01 0.10 -0.04 1.41 1.00 1ubyA1 VAL 102 H 0.03 1.21 -0.00 -0.55 8.24 8.93 1ubyA1 VAL 102 HA 0.11 -0.07 0.30 -0.75 4.13 3.72 1ubyA1 VAL 102 HB 0.05 0.11 0.09 -0.04 2.12 2.34 1ubyA1 VAL 102 HG13 0.23 -0.03 -0.06 -0.04 0.97 1.07 1ubyA1 VAL 102 HG23 0.14 -0.01 -0.04 -0.04 0.95 1.00 1ubyA1 GLY 103 H 0.17 0.47 -0.57 -0.55 8.43 7.95 1ubyA1 GLY 103 HA2 0.06 -0.02 0.50 -0.51 4.01 4.04 1ubyA1 GLY 103 HA3 0.18 0.09 0.39 -0.51 4.01 4.16 1ubyA1 TRP 104 H 0.47 0.70 0.11 -0.55 7.97 8.70 1ubyA1 TRP 104 HA 0.35 -0.04 0.51 -0.75 4.62 4.68 1ubyA1 TRP 104 HB2 0.04 0.19 0.18 -0.04 3.23 3.61 1ubyA1 TRP 104 HB3 0.03 -0.05 -0.00 -0.04 3.23 3.16 1ubyA1 TRP 104 HD1 -0.17 0.09 -0.09 -0.04 7.22 7.01 1ubyA1 TRP 104 HE1 -1.09 0.41 -0.03 -0.04 10.20 9.44 1ubyA1 TRP 104 HE3 0.18 -0.07 0.06 -0.04 7.59 7.73 1ubyA1 TRP 104 HZ2 -0.21 0.01 -0.09 -0.04 7.44 7.11 1ubyA1 TRP 104 HZ3 0.01 0.12 -0.17 -0.04 7.13 7.05 1ubyA1 TRP 104 HH2 -0.23 -0.02 -0.06 -0.04 7.19 6.84 1ubyA1 CYS 105 H 0.26 0.43 -0.54 -0.55 8.50 8.10 1ubyA1 CYS 105 HA 0.12 0.01 0.48 -0.75 4.58 4.43 1ubyA1 CYS 105 HB2 0.14 0.39 0.15 -0.04 2.97 3.60 1ubyA1 CYS 105 HB3 -0.31 -0.07 -0.03 -0.04 2.97 2.52 1ubyA1 ILE 106 H 0.26 0.45 -0.13 -0.55 8.25 8.29 1ubyA1 ILE 106 HA 0.40 0.02 0.39 -0.75 4.18 4.24 1ubyA1 ILE 106 HB 0.07 0.06 0.10 -0.04 1.89 2.09 1ubyA1 ILE 106 HG12 0.23 -0.06 -0.02 -0.04 1.49 1.60 1ubyA1 ILE 106 HG13 0.15 0.19 0.13 -0.04 1.21 1.63 1ubyA1 ILE 106 HG23 0.09 -0.01 -0.06 -0.04 0.93 0.91 1ubyA1 ILE 106 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.62 1ubyA1 GLU 107 H 0.19 0.29 -0.29 -0.55 8.60 8.24 1ubyA1 GLU 107 HA 0.12 -0.05 0.41 -0.75 4.29 4.01 1ubyA1 GLU 107 HB2 0.39 0.23 0.24 -0.04 2.09 2.90 1ubyA1 GLU 107 HB3 0.17 0.07 0.06 -0.04 1.99 2.25 1ubyA1 GLU 107 HG2 -0.08 0.21 0.15 -0.04 2.34 2.58 1ubyA1 GLU 107 HG3 -0.67 0.01 0.04 -0.04 2.34 1.69 1ubyA1 LEU 108 H 0.33 0.89 0.08 -0.55 8.37 9.12 1ubyA1 LEU 108 HA 0.18 0.00 0.42 -0.75 4.35 4.21 1ubyA1 LEU 108 HB2 0.16 0.04 0.21 -0.04 1.64 2.01 1ubyA1 LEU 108 HB3 0.10 0.04 0.02 -0.04 1.64 1.76 1ubyA1 LEU 108 HG 0.31 0.23 0.06 -0.04 1.64 2.21 1ubyA1 LEU 108 HD13 0.04 -0.04 -0.15 -0.04 0.93 0.74 1ubyA1 LEU 108 HD23 0.13 -0.02 0.01 -0.04 0.89 0.97 1ubyA1 PHE 109 H 0.33 0.66 -0.16 -0.55 8.34 8.62 1ubyA1 PHE 109 HA 0.03 -0.03 0.37 -0.75 4.62 4.24 1ubyA1 PHE 109 HB2 0.17 0.01 0.15 -0.04 3.15 3.44 1ubyA1 PHE 109 HB3 0.16 0.21 0.22 -0.04 3.06 3.61 1ubyA1 PHE 109 HD2 0.07 0.03 0.01 -0.04 7.28 7.35 1ubyA1 PHE 109 HE2 -0.15 -0.02 -0.02 -0.04 7.38 7.14 1ubyA1 PHE 109 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 1ubyA1 GLN 110 H 0.20 0.64 -0.07 -0.55 8.47 8.69 1ubyA1 GLN 110 HA -0.51 -0.02 0.46 -0.75 4.36 3.55 1ubyA1 GLN 110 HB2 0.36 0.00 0.13 -0.04 2.15 2.60 1ubyA1 GLN 110 HB3 0.14 0.15 0.19 -0.04 2.02 2.46 1ubyA1 GLN 110 HG2 0.04 0.03 -0.37 -0.04 2.40 2.05 1ubyA1 GLN 110 HG3 0.06 -0.05 0.07 -0.04 2.39 2.43 1ubyA1 GLN 110 HE21 0.05 -0.17 0.02 -0.04 6.97 6.84 1ubyA1 GLN 110 HE22 0.09 0.15 0.03 -0.04 7.69 7.91 1ubyA1 ALA 111 H 0.02 0.55 -0.20 -0.55 8.40 8.22 1ubyA1 ALA 111 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 1ubyA1 ALA 111 HB3 0.03 0.06 -0.04 -0.04 1.41 1.42 1ubyA1 ALA 112 H -0.11 0.59 -0.15 -0.55 8.40 8.18 1ubyA1 ALA 112 HA -0.09 -0.05 0.52 -0.75 4.34 3.96 1ubyA1 ALA 112 HB3 -0.13 0.06 0.11 -0.04 1.41 1.41 1ubyA1 SER 113 H -0.40 0.57 -0.18 -0.55 8.46 7.90 1ubyA1 SER 113 HA -0.25 -0.03 0.22 -0.75 4.49 3.69 1ubyA1 SER 113 HB2 -0.35 0.28 0.33 -0.04 3.95 4.16 1ubyA1 SER 113 HB3 -0.27 -0.06 0.03 -0.04 3.93 3.59 1ubyA1 LEU 114 H -0.12 0.74 0.16 -0.55 8.37 8.60 1ubyA1 LEU 114 HA -0.02 -0.07 0.41 -0.75 4.35 3.92 1ubyA1 LEU 114 HB2 -0.00 0.11 0.12 -0.04 1.64 1.82 1ubyA1 LEU 114 HB3 0.03 -0.07 -0.04 -0.04 1.64 1.52 1ubyA1 LEU 114 HG -0.03 0.31 0.13 -0.04 1.64 2.01 1ubyA1 LEU 114 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1ubyA1 LEU 114 HD23 0.03 -0.03 0.04 -0.04 0.89 0.88 1ubyA1 VAL 115 H -0.03 0.73 -0.29 -0.55 8.24 8.10 1ubyA1 VAL 115 HA 0.11 -0.08 0.32 -0.75 4.13 3.73 1ubyA1 VAL 115 HB -0.00 0.21 0.17 -0.04 2.12 2.46 1ubyA1 VAL 115 HG13 0.21 -0.06 -0.11 -0.04 0.97 0.98 1ubyA1 VAL 115 HG23 0.03 0.00 0.02 -0.04 0.95 0.96 1ubyA1 ALA 116 H -0.06 0.59 -0.18 -0.55 8.40 8.21 1ubyA1 ALA 116 HA -0.05 -0.06 0.41 -0.75 4.34 3.89 1ubyA1 ALA 116 HB3 -0.10 0.02 0.07 -0.04 1.41 1.36 1ubyA1 ASP 117 H -0.04 0.46 0.03 -0.55 8.40 8.30 1ubyA1 ASP 117 HA -0.02 0.02 0.40 -0.75 4.63 4.27 1ubyA1 ASP 117 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.68 1ubyA1 ASP 117 HB3 0.00 0.05 0.17 -0.04 2.70 2.89 1ubyA1 ASP 118 H 0.02 0.71 -0.34 -0.55 8.40 8.24 1ubyA1 ASP 118 HA 0.06 -0.05 0.14 -0.75 4.63 4.03 1ubyA1 ASP 118 HB2 0.15 0.23 0.15 -0.04 2.71 3.20 1ubyA1 ASP 118 HB3 0.30 -0.12 -0.03 -0.04 2.70 2.81 1ubyA1 ILE 119 H -0.18 0.40 0.01 -0.55 8.25 7.94 1ubyA1 ILE 119 HA -1.17 0.03 0.54 -0.75 4.18 2.83 1ubyA1 ILE 119 HB -0.18 0.12 0.07 -0.04 1.89 1.87 1ubyA1 ILE 119 HG12 -0.51 -0.05 0.02 -0.04 1.49 0.92 1ubyA1 ILE 119 HG13 -0.21 0.13 0.08 -0.04 1.21 1.17 1ubyA1 ILE 119 HG23 -0.21 -0.01 -0.05 -0.04 0.93 0.61 1ubyA1 ILE 119 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 1ubyA1 MET 120 H -0.11 0.50 -0.15 -0.55 8.47 8.16 1ubyA1 MET 120 HA -0.06 0.06 0.61 -0.75 4.52 4.38 1ubyA1 MET 120 HB2 -0.04 0.17 0.12 -0.04 2.15 2.36 1ubyA1 MET 120 HB3 -0.02 -0.02 0.08 -0.04 2.03 2.02 1ubyA1 MET 120 HG2 -0.03 -0.03 0.03 -0.04 2.63 2.57 1ubyA1 MET 120 HG3 -0.05 -0.02 -0.01 -0.04 2.56 2.44 1ubyA1 MET 120 HE3 -0.04 -0.00 -0.15 -0.04 2.10 1.86 1ubyA1 ASP 121 H -0.05 0.14 -0.34 -0.55 8.40 7.60 1ubyA1 ASP 121 HA 0.02 0.22 0.95 -0.75 4.63 5.05 1ubyA1 ASP 121 HB2 0.03 -0.01 -0.00 -0.04 2.71 2.68 1ubyA1 ASP 121 HB3 0.04 -0.07 0.05 -0.04 2.70 2.68 1ubyA1 GLN 122 H -0.05 0.14 -0.19 -0.55 8.47 7.83 1ubyA1 GLN 122 HA 0.20 0.01 0.35 -0.75 4.36 4.16 1ubyA1 GLN 122 HB2 0.06 0.14 0.23 -0.04 2.15 2.55 1ubyA1 GLN 122 HB3 0.09 -0.08 0.15 -0.04 2.02 2.14 1ubyA1 GLN 122 HG2 0.02 -0.13 -0.94 -0.04 2.40 1.31 1ubyA1 GLN 122 HG3 0.03 -0.01 -0.21 -0.04 2.39 2.16 1ubyA1 GLN 122 HE21 0.02 -0.06 0.00 -0.04 6.97 6.89 1ubyA1 GLN 122 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.61 1ubyA1 SER 123 H 0.18 0.28 -0.04 -0.55 8.46 8.33 1ubyA1 SER 123 HA 0.09 0.15 0.51 -0.75 4.49 4.49 1ubyA1 SER 123 HB2 0.16 -0.02 0.02 -0.04 3.95 4.07 1ubyA1 SER 123 HB3 0.10 -0.12 0.10 -0.04 3.93 3.97 1ubyA1 LEU 124 H 0.06 0.00 0.21 -0.55 8.37 8.10 1ubyA1 LEU 124 HA -0.03 0.25 0.97 -0.75 4.35 4.78 1ubyA1 LEU 124 HB2 0.02 -0.02 0.13 -0.04 1.64 1.73 1ubyA1 LEU 124 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 1ubyA1 LEU 124 HG -0.01 -0.02 -0.00 -0.04 1.64 1.57 1ubyA1 LEU 124 HD13 -0.06 0.02 0.06 -0.04 0.93 0.91 1ubyA1 LEU 124 HD23 0.02 0.04 -0.21 -0.04 0.89 0.70 1ubyA1 THR 125 H 0.05 0.01 0.22 -0.55 8.28 8.00 1ubyA1 THR 125 HA 0.05 0.30 1.11 -0.75 4.39 5.09 1ubyA1 THR 125 HB 0.03 -0.06 0.06 -0.04 4.32 4.30 1ubyA1 THR 125 HG23 0.03 -0.03 -0.23 -0.04 1.22 0.95 1ubyA1 ARG 126 H 0.06 0.88 0.21 -0.55 8.46 9.06 1ubyA1 ARG 126 HA 0.05 0.07 0.71 -0.75 4.34 4.42 1ubyA1 ARG 126 HB2 0.10 0.01 -0.28 -0.04 1.90 1.69 1ubyA1 ARG 126 HB3 0.11 0.05 -0.19 -0.04 1.80 1.73 1ubyA1 ARG 126 HG2 0.07 0.10 -0.26 -0.04 1.67 1.54 1ubyA1 ARG 126 HG3 0.05 -0.01 -0.31 -0.04 1.67 1.36 1ubyA1 ARG 126 HD2 0.09 -0.03 -0.10 -0.04 3.22 3.14 1ubyA1 ARG 126 HD3 0.07 0.03 -0.11 -0.04 3.22 3.16 1ubyA1 ARG 127 H 0.03 0.14 0.11 -0.55 8.46 8.18 1ubyA1 ARG 127 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1ubyA1 ARG 127 HB2 -0.00 0.19 -0.31 -0.04 1.90 1.74 1ubyA1 ARG 127 HB3 -0.02 0.09 0.26 -0.04 1.80 2.09 1ubyA1 ARG 127 HG2 0.01 0.08 -0.10 -0.04 1.67 1.61 1ubyA1 ARG 127 HG3 0.02 -0.13 -0.05 -0.04 1.67 1.48 1ubyA1 ARG 127 HD2 0.02 -0.09 -0.16 -0.04 3.22 2.96 1ubyA1 ARG 127 HD3 -0.02 0.19 -0.09 -0.04 3.22 3.26 1ubyA1 GLY 128 H 0.02 -0.07 -0.32 -0.55 8.43 7.51 1ubyA1 GLY 128 HA2 0.01 -0.08 0.22 -0.51 4.01 3.65 1ubyA1 GLY 128 HA3 0.00 0.03 0.17 -0.51 4.01 3.69 1ubyA1 GLN 129 H 0.02 0.51 -0.18 -0.55 8.47 8.28 1ubyA1 GLN 129 HA 0.03 0.10 0.86 -0.75 4.36 4.59 1ubyA1 GLN 129 HB2 -0.06 -0.07 0.11 -0.04 2.15 2.10 1ubyA1 GLN 129 HB3 -0.10 0.10 -0.03 -0.04 2.02 1.95 1ubyA1 GLN 129 HG2 0.03 0.48 0.00 -0.04 2.40 2.87 1ubyA1 GLN 129 HG3 0.16 0.10 -0.59 -0.04 2.39 2.02 1ubyA1 GLN 129 HE21 -0.37 0.36 0.09 -0.04 6.97 7.01 1ubyA1 GLN 129 HE22 -0.49 -0.11 0.03 -0.04 7.69 7.08 1ubyA1 LEU 130 H 0.15 0.12 0.13 -0.55 8.37 8.22 1ubyA1 LEU 130 HA 0.05 0.17 0.74 -0.75 4.35 4.55 1ubyA1 LEU 130 HB2 0.05 -0.06 0.11 -0.04 1.64 1.71 1ubyA1 LEU 130 HB3 0.11 0.00 0.08 -0.04 1.64 1.79 1ubyA1 LEU 130 HG -0.08 0.01 -0.09 -0.04 1.64 1.43 1ubyA1 LEU 130 HD13 -0.04 0.08 0.08 -0.04 0.93 1.01 1ubyA1 LEU 130 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1ubyA1 CYS 131 H 0.03 0.56 0.07 -0.55 8.50 8.61 1ubyA1 CYS 131 HA 0.22 0.06 0.15 -0.75 4.58 4.26 1ubyA1 CYS 131 HB2 -0.10 0.09 -0.07 -0.04 2.97 2.85 1ubyA1 CYS 131 HB3 0.36 -0.11 -0.03 -0.04 2.97 3.15 1ubyA1 TRP 132 H 0.44 0.15 0.11 -0.55 7.97 8.13 1ubyA1 TRP 132 HA -0.16 0.16 0.49 -0.75 4.62 4.36 1ubyA1 TRP 132 HB2 0.17 0.11 0.09 -0.04 3.23 3.55 1ubyA1 TRP 132 HB3 0.11 -0.05 0.14 -0.04 3.23 3.39 1ubyA1 TRP 132 HD1 0.05 -0.03 -0.09 -0.04 7.22 7.11 1ubyA1 TRP 132 HE1 0.01 -0.06 -0.09 -0.04 10.20 10.02 1ubyA1 TRP 132 HE3 -1.04 0.07 0.01 -0.04 7.59 6.60 1ubyA1 TRP 132 HZ2 -0.02 -0.01 -0.08 -0.04 7.44 7.29 1ubyA1 TRP 132 HZ3 -0.39 0.03 -0.06 -0.04 7.13 6.67 1ubyA1 TRP 132 HH2 -0.06 -0.00 -0.10 -0.04 7.19 6.99 1ubyA1 TYR 133 H 0.43 0.08 -0.20 -0.55 8.29 8.04 1ubyA1 TYR 133 HA -0.31 0.05 0.24 -0.75 4.56 3.79 1ubyA1 TYR 133 HB2 -0.04 0.11 0.08 -0.04 3.06 3.16 1ubyA1 TYR 133 HB3 0.04 -0.02 0.06 -0.04 2.98 3.01 1ubyA1 TYR 133 HD2 0.02 -0.10 -0.13 -0.04 7.15 6.89 1ubyA1 TYR 133 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 1ubyA1 LYS 134 H -0.46 0.18 -0.60 -0.55 8.42 6.99 1ubyA1 LYS 134 HA -0.41 0.05 0.42 -0.75 4.32 3.62 1ubyA1 LYS 134 HB2 -0.35 0.08 0.01 -0.04 1.87 1.57 1ubyA1 LYS 134 HB3 -0.25 -0.04 0.02 -0.04 1.79 1.48 1ubyA1 LYS 134 HG2 -1.21 -0.05 -0.07 -0.04 1.46 0.09 1ubyA1 LYS 134 HG3 -0.40 0.07 0.09 -0.04 1.46 1.17 1ubyA1 LYS 134 HD2 -0.17 -0.03 0.04 -0.04 1.69 1.49 1ubyA1 LYS 134 HD3 -0.24 -0.02 0.07 -0.04 1.68 1.44 1ubyA1 LYS 134 HE2 -0.08 -0.05 -0.00 -0.04 2.99 2.82 1ubyA1 LYS 134 HE3 -0.16 -0.02 -0.04 -0.04 2.99 2.74 1ubyA1 LYS 135 H -0.39 0.42 -0.30 -0.55 8.42 7.60 1ubyA1 LYS 135 HA -0.22 -0.03 0.42 -0.75 4.32 3.74 1ubyA1 LYS 135 HB2 -0.73 0.21 0.18 -0.04 1.87 1.49 1ubyA1 LYS 135 HB3 -0.49 0.05 -0.01 -0.04 1.79 1.29 1ubyA1 LYS 135 HG2 -0.21 -0.04 0.03 -0.04 1.46 1.20 1ubyA1 LYS 135 HG3 -0.55 0.04 0.05 -0.04 1.46 0.96 1ubyA1 LYS 135 HD2 -0.35 0.01 -0.00 -0.04 1.69 1.30 1ubyA1 LYS 135 HD3 -0.17 -0.03 0.03 -0.04 1.68 1.47 1ubyA1 LYS 135 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1ubyA1 LYS 135 HE3 -0.07 0.00 -0.00 -0.04 2.99 2.88 1ubyA1 GLU 136 H -0.15 0.08 0.21 -0.55 8.60 8.20 1ubyA1 GLU 136 HA -0.13 0.04 0.40 -0.75 4.29 3.85 1ubyA1 GLU 136 HB2 -0.09 -0.00 0.08 -0.04 2.09 2.04 1ubyA1 GLU 136 HB3 -0.08 -0.02 0.10 -0.04 1.99 1.95 1ubyA1 GLU 136 HG2 -0.06 -0.01 0.07 -0.04 2.34 2.30 1ubyA1 GLU 136 HG3 -0.08 0.04 0.09 -0.04 2.34 2.35 1ubyA1 GLY 137 H -0.10 0.12 0.08 -0.55 8.43 7.98 1ubyA1 GLY 137 HA2 -0.07 -0.02 0.33 -0.51 4.01 3.74 1ubyA1 GLY 137 HA3 -0.10 0.15 0.50 -0.51 4.01 4.05 1ubyA1 VAL 138 H -0.25 0.47 -0.61 -0.55 8.24 7.31 1ubyA1 VAL 138 HA -0.19 0.05 0.58 -0.75 4.13 3.81 1ubyA1 VAL 138 HB -0.56 0.25 0.14 -0.04 2.12 1.91 1ubyA1 VAL 138 HG13 -0.82 -0.01 -0.12 -0.04 0.97 -0.02 1ubyA1 VAL 138 HG23 -0.93 0.02 -0.12 -0.04 0.95 -0.12 1ubyA1 GLY 139 H -0.20 0.53 0.17 -0.55 8.43 8.39 1ubyA1 GLY 139 HA2 0.01 0.20 0.36 -0.51 4.01 4.07 1ubyA1 GLY 139 HA3 -0.02 0.03 0.63 -0.51 4.01 4.13 1ubyA1 LEU 140 H 0.02 0.21 0.20 -0.55 8.37 8.26 1ubyA1 LEU 140 HA 0.03 0.12 0.55 -0.75 4.35 4.30 1ubyA1 LEU 140 HB2 0.02 0.02 0.15 -0.04 1.64 1.80 1ubyA1 LEU 140 HB3 0.03 0.00 0.02 -0.04 1.64 1.65 1ubyA1 LEU 140 HG 0.02 0.01 0.08 -0.04 1.64 1.71 1ubyA1 LEU 140 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1ubyA1 LEU 140 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 1ubyA1 ASP 141 H 0.02 0.32 -0.37 -0.55 8.40 7.82 1ubyA1 ASP 141 HA 0.07 0.03 0.41 -0.75 4.63 4.39 1ubyA1 ASP 141 HB2 0.01 0.06 -0.20 -0.04 2.71 2.54 1ubyA1 ASP 141 HB3 0.09 -0.03 -0.15 -0.04 2.70 2.57 1ubyA1 ALA 142 H 0.08 0.47 -0.60 -0.55 8.40 7.81 1ubyA1 ALA 142 HA 0.42 0.04 0.35 -0.75 4.34 4.39 1ubyA1 ALA 142 HB3 0.29 0.04 -0.04 -0.04 1.41 1.65 1ubyA1 ILE 143 H 0.10 0.72 -0.51 -0.55 8.25 8.02 1ubyA1 ILE 143 HA 0.07 0.03 0.29 -0.75 4.18 3.81 1ubyA1 ILE 143 HB 0.11 0.03 0.17 -0.04 1.89 2.16 1ubyA1 ILE 143 HG12 0.03 -0.03 0.05 -0.04 1.49 1.51 1ubyA1 ILE 143 HG13 0.05 0.07 0.19 -0.04 1.21 1.47 1ubyA1 ILE 143 HG23 0.19 -0.01 -0.04 -0.04 0.93 1.04 1ubyA1 ILE 143 HD13 0.05 -0.01 0.05 -0.04 0.88 0.93 1ubyA1 ASN 144 H 0.15 0.26 -0.12 -0.55 8.53 8.28 1ubyA1 ASN 144 HA 0.35 0.05 0.36 -0.75 4.76 4.76 1ubyA1 ASN 144 HB2 0.12 -0.02 0.12 -0.04 2.88 3.05 1ubyA1 ASN 144 HB3 0.13 0.12 -0.00 -0.04 2.79 3.00 1ubyA1 ASN 144 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.02 1ubyA1 ASN 144 HD22 0.09 0.04 -0.09 -0.04 7.74 7.74 1ubyA1 ASP 145 H 0.19 0.25 -0.48 -0.55 8.40 7.81 1ubyA1 ASP 145 HA 0.11 0.03 0.49 -0.75 4.63 4.51 1ubyA1 ASP 145 HB2 0.32 0.05 0.13 -0.04 2.71 3.17 1ubyA1 ASP 145 HB3 0.02 -0.02 -0.07 -0.04 2.70 2.59 1ubyA1 SER 146 H 0.06 0.66 -0.04 -0.55 8.46 8.60 1ubyA1 SER 146 HA -0.05 0.08 0.76 -0.75 4.49 4.53 1ubyA1 SER 146 HB2 -0.13 0.11 0.20 -0.04 3.95 4.09 1ubyA1 SER 146 HB3 -0.03 -0.02 0.11 -0.04 3.93 3.95 1ubyA1 PHE 147 H 0.11 0.35 -0.33 -0.55 8.34 7.91 1ubyA1 PHE 147 HA 0.05 0.04 0.50 -0.75 4.62 4.46 1ubyA1 PHE 147 HB2 0.04 0.14 0.23 -0.04 3.15 3.52 1ubyA1 PHE 147 HB3 0.04 -0.04 0.07 -0.04 3.06 3.10 1ubyA1 PHE 147 HD2 0.05 0.03 -0.00 -0.04 7.28 7.31 1ubyA1 PHE 147 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.34 1ubyA1 PHE 147 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.29 1ubyA1 LEU 148 H 0.15 0.47 -0.20 -0.55 8.37 8.24 1ubyA1 LEU 148 HA 0.10 -0.03 0.16 -0.75 4.35 3.83 1ubyA1 LEU 148 HB2 0.06 0.13 0.14 -0.04 1.64 1.93 1ubyA1 LEU 148 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.59 1ubyA1 LEU 148 HG 0.10 0.05 0.06 -0.04 1.64 1.82 1ubyA1 LEU 148 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1ubyA1 LEU 148 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.88 1ubyA1 LEU 149 H 0.02 0.29 -0.51 -0.55 8.37 7.63 1ubyA1 LEU 149 HA 0.00 0.06 0.56 -0.75 4.35 4.22 1ubyA1 LEU 149 HB2 -0.03 0.07 0.20 -0.04 1.64 1.83 1ubyA1 LEU 149 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.58 1ubyA1 LEU 149 HG -0.07 0.06 -0.03 -0.04 1.64 1.55 1ubyA1 LEU 149 HD13 -0.12 -0.00 -0.16 -0.04 0.93 0.60 1ubyA1 LEU 149 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1ubyA1 GLU 150 H 0.05 0.55 -0.09 -0.55 8.60 8.56 1ubyA1 GLU 150 HA 0.11 0.01 0.48 -0.75 4.29 4.14 1ubyA1 GLU 150 HB2 0.10 -0.04 0.14 -0.04 2.09 2.24 1ubyA1 GLU 150 HB3 0.07 0.27 0.31 -0.04 1.99 2.60 1ubyA1 GLU 150 HG2 0.27 0.02 -0.20 -0.04 2.34 2.39 1ubyA1 GLU 150 HG3 0.34 -0.08 -0.03 -0.04 2.34 2.53 1ubyA1 SER 151 H 0.14 0.53 -0.08 -0.55 8.46 8.51 1ubyA1 SER 151 HA 0.25 -0.00 0.30 -0.75 4.49 4.28 1ubyA1 SER 151 HB2 0.09 0.14 0.03 -0.04 3.95 4.17 1ubyA1 SER 151 HB3 0.09 -0.03 -0.11 -0.04 3.93 3.84 1ubyA1 SER 152 H 0.06 0.29 -0.75 -0.55 8.46 7.50 1ubyA1 SER 152 HA 0.02 -0.01 0.34 -0.75 4.49 4.08 1ubyA1 SER 152 HB2 0.01 0.25 0.16 -0.04 3.95 4.33 1ubyA1 SER 152 HB3 -0.01 -0.07 0.05 -0.04 3.93 3.85 1ubyA1 VAL 153 H -0.04 0.42 -0.34 -0.55 8.24 7.73 1ubyA1 VAL 153 HA -0.14 0.01 0.42 -0.75 4.13 3.66 1ubyA1 VAL 153 HB -0.33 0.37 0.20 -0.04 2.12 2.32 1ubyA1 VAL 153 HG13 -0.96 -0.03 -0.10 -0.04 0.97 -0.16 1ubyA1 VAL 153 HG23 0.05 0.03 0.09 -0.04 0.95 1.07 1ubyA1 TYR 154 H -0.14 0.38 -0.17 -0.55 8.29 7.81 1ubyA1 TYR 154 HA -0.06 0.00 0.37 -0.75 4.56 4.12 1ubyA1 TYR 154 HB2 0.01 0.13 0.09 -0.04 3.06 3.24 1ubyA1 TYR 154 HB3 -0.01 -0.05 0.08 -0.04 2.98 2.97 1ubyA1 TYR 154 HD2 -0.02 0.02 0.01 -0.04 7.15 7.11 1ubyA1 TYR 154 HE2 0.08 0.01 -0.03 -0.04 6.85 6.87 1ubyA1 ARG 155 H 0.05 0.38 -0.31 -0.55 8.46 8.03 1ubyA1 ARG 155 HA 0.06 0.02 0.48 -0.75 4.34 4.15 1ubyA1 ARG 155 HB2 0.02 0.12 0.10 -0.04 1.90 2.09 1ubyA1 ARG 155 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 1ubyA1 ARG 155 HG2 0.08 -0.10 -0.07 -0.04 1.67 1.54 1ubyA1 ARG 155 HG3 0.05 0.10 -0.13 -0.04 1.67 1.65 1ubyA1 ARG 155 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1ubyA1 ARG 155 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 1ubyA1 VAL 156 H 0.01 0.50 -0.19 -0.55 8.24 8.00 1ubyA1 VAL 156 HA 0.12 0.05 0.42 -0.75 4.13 3.96 1ubyA1 VAL 156 HB 0.01 0.12 0.12 -0.04 2.12 2.32 1ubyA1 VAL 156 HG13 0.14 -0.02 -0.03 -0.04 0.97 1.01 1ubyA1 VAL 156 HG23 0.00 0.09 0.02 -0.04 0.95 1.02 1ubyA1 LEU 157 H 0.02 0.39 -0.19 -0.55 8.37 8.04 1ubyA1 LEU 157 HA 0.15 0.02 0.32 -0.75 4.35 4.09 1ubyA1 LEU 157 HB2 0.12 0.07 0.09 -0.04 1.64 1.88 1ubyA1 LEU 157 HB3 0.23 -0.05 -0.12 -0.04 1.64 1.67 1ubyA1 LEU 157 HG -0.27 0.20 -0.03 -0.04 1.64 1.50 1ubyA1 LEU 157 HD13 -0.28 -0.02 -0.16 -0.04 0.93 0.43 1ubyA1 LEU 157 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 1ubyA1 LYS 158 H 0.15 0.65 -0.16 -0.55 8.42 8.50 1ubyA1 LYS 158 HA 0.06 -0.05 0.32 -0.75 4.32 3.90 1ubyA1 LYS 158 HB2 0.17 -0.01 0.13 -0.04 1.87 2.12 1ubyA1 LYS 158 HB3 0.06 0.11 0.17 -0.04 1.79 2.09 1ubyA1 LYS 158 HG2 -0.04 0.04 -0.14 -0.04 1.46 1.28 1ubyA1 LYS 158 HG3 -0.05 -0.07 0.11 -0.04 1.46 1.40 1ubyA1 LYS 158 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1ubyA1 LYS 158 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1ubyA1 LYS 158 HE2 0.08 -0.01 -0.00 -0.04 2.99 3.02 1ubyA1 LYS 158 HE3 0.04 0.04 0.00 -0.04 2.99 3.03 1ubyA1 LYS 159 H 0.04 0.34 -0.61 -0.55 8.42 7.64 1ubyA1 LYS 159 HA -0.15 -0.01 0.17 -0.75 4.32 3.58 1ubyA1 LYS 159 HB2 -0.08 0.03 0.07 -0.04 1.87 1.85 1ubyA1 LYS 159 HB3 0.01 0.10 0.16 -0.04 1.79 2.01 1ubyA1 LYS 159 HG2 -0.75 -0.03 -0.10 -0.04 1.46 0.55 1ubyA1 LYS 159 HG3 -0.51 -0.04 -0.06 -0.04 1.46 0.81 1ubyA1 LYS 159 HD2 -0.12 0.01 0.00 -0.04 1.69 1.54 1ubyA1 LYS 159 HD3 -0.10 -0.03 -0.00 -0.04 1.68 1.51 1ubyA1 LYS 159 HE2 -0.17 -0.02 0.01 -0.04 2.99 2.77 1ubyA1 LYS 159 HE3 -0.11 -0.01 0.02 -0.04 2.99 2.84 1ubyA1 TYR 160 H 0.19 0.47 -0.00 -0.55 8.29 8.40 1ubyA1 TYR 160 HA 0.00 0.18 0.98 -0.75 4.56 4.97 1ubyA1 TYR 160 HB2 0.07 0.07 0.05 -0.04 3.06 3.20 1ubyA1 TYR 160 HB3 0.06 -0.07 0.03 -0.04 2.98 2.95 1ubyA1 TYR 160 HD2 0.05 0.17 0.03 -0.04 7.15 7.36 1ubyA1 TYR 160 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.81 1ubyA1 CYS 161 H 0.04 0.64 -0.00 -0.55 8.50 8.64 1ubyA1 CYS 161 HA -0.01 0.22 0.97 -0.75 4.58 5.00 1ubyA1 CYS 161 HB2 0.26 0.04 -0.07 -0.04 2.97 3.16 1ubyA1 CYS 161 HB3 0.12 -0.10 0.03 -0.04 2.97 2.99 1ubyA1 ARG 162 H -0.25 0.34 -0.04 -0.55 8.46 7.96 1ubyA1 ARG 162 HA -1.72 -0.01 0.42 -0.75 4.34 2.28 1ubyA1 ARG 162 HB2 -0.40 0.24 0.26 -0.04 1.90 1.96 1ubyA1 ARG 162 HB3 -0.27 0.00 0.10 -0.04 1.80 1.59 1ubyA1 ARG 162 HG2 -0.21 0.00 -0.02 -0.04 1.67 1.40 1ubyA1 ARG 162 HG3 -0.30 -0.02 -0.31 -0.04 1.67 1.00 1ubyA1 ARG 162 HD2 -0.55 -0.04 0.10 -0.04 3.22 2.69 1ubyA1 ARG 162 HD3 -0.55 -0.00 0.09 -0.04 3.22 2.72 1ubyA1 GLN 163 H -0.21 0.13 -0.39 -0.55 8.47 7.46 1ubyA1 GLN 163 HA -0.13 0.12 0.58 -0.75 4.36 4.17 1ubyA1 GLN 163 HB2 -0.11 0.00 0.03 -0.04 2.15 2.02 1ubyA1 GLN 163 HB3 -0.08 0.00 0.19 -0.04 2.02 2.09 1ubyA1 GLN 163 HG2 -0.06 -0.01 0.02 -0.04 2.40 2.30 1ubyA1 GLN 163 HG3 -0.07 0.01 0.02 -0.04 2.39 2.31 1ubyA1 GLN 163 HE21 -0.08 0.01 -0.04 -0.04 6.97 6.81 1ubyA1 GLN 163 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.56 1ubyA1 ARG 164 H -0.19 0.41 -0.34 -0.55 8.46 7.78 1ubyA1 ARG 164 HA -0.16 0.20 0.84 -0.75 4.34 4.47 1ubyA1 ARG 164 HB2 -0.47 0.32 0.07 -0.04 1.90 1.77 1ubyA1 ARG 164 HB3 -1.13 -0.11 0.05 -0.04 1.80 0.58 1ubyA1 ARG 164 HG2 -0.13 -0.08 -0.58 -0.04 1.67 0.84 1ubyA1 ARG 164 HG3 -0.10 0.04 -0.01 -0.04 1.67 1.56 1ubyA1 ARG 164 HD2 -0.12 -0.05 0.16 -0.04 3.22 3.17 1ubyA1 ARG 164 HD3 -0.05 0.21 0.19 -0.04 3.22 3.52 1ubyA1 PRO 165 HA 0.01 0.08 0.51 -0.51 4.44 4.54 1ubyA1 PRO 165 HB2 0.14 0.05 0.02 -0.04 2.28 2.44 1ubyA1 PRO 165 HB3 0.06 0.02 0.13 -0.04 2.02 2.19 1ubyA1 PRO 165 HG2 0.19 0.06 0.12 -0.04 2.03 2.37 1ubyA1 PRO 165 HG3 0.09 0.07 0.10 -0.04 2.03 2.25 1ubyA1 PRO 165 HD2 -0.07 0.14 0.27 -0.04 3.68 3.99 1ubyA1 PRO 165 HD3 -0.01 0.15 0.13 -0.04 3.65 3.88 1ubyA1 TYR 166 H -0.38 0.17 -0.24 -0.55 8.29 7.29 1ubyA1 TYR 166 HA 0.30 0.08 0.49 -0.75 4.56 4.68 1ubyA1 TYR 166 HB2 0.17 -0.09 0.01 -0.04 3.06 3.11 1ubyA1 TYR 166 HB3 0.16 0.18 0.04 -0.04 2.98 3.31 1ubyA1 TYR 166 HD2 0.14 -0.03 -0.13 -0.04 7.15 7.08 1ubyA1 TYR 166 HE2 0.11 0.01 -0.02 -0.04 6.85 6.91 1ubyA1 TYR 167 H -0.02 0.50 -0.48 -0.55 8.29 7.73 1ubyA1 TYR 167 HA 0.02 0.02 0.28 -0.75 4.56 4.12 1ubyA1 TYR 167 HB2 -0.12 0.32 0.16 -0.04 3.06 3.38 1ubyA1 TYR 167 HB3 -0.07 -0.05 0.15 -0.04 2.98 2.97 1ubyA1 TYR 167 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.97 1ubyA1 TYR 167 HE2 0.00 -0.04 -0.19 -0.04 6.85 6.59 1ubyA1 VAL 168 H -0.02 0.25 -0.07 -0.55 8.24 7.85 1ubyA1 VAL 168 HA -0.29 0.03 0.37 -0.75 4.13 3.49 1ubyA1 VAL 168 HB -0.30 0.04 0.05 -0.04 2.12 1.87 1ubyA1 VAL 168 HG13 -0.19 -0.00 0.02 -0.04 0.97 0.75 1ubyA1 VAL 168 HG23 -0.09 0.02 0.06 -0.04 0.95 0.90 1ubyA1 HIS 169 H -0.17 0.20 -0.32 -0.55 8.41 7.58 1ubyA1 HIS 169 HA -0.33 0.01 0.35 -0.75 4.63 3.91 1ubyA1 HIS 169 HB2 -0.43 0.15 0.08 -0.04 3.26 3.02 1ubyA1 HIS 169 HB3 -1.88 -0.01 -0.02 -0.04 3.20 1.25 1ubyA1 HIS 169 HD2 -0.26 -0.01 0.01 -0.04 6.97 6.67 1ubyA1 HIS 169 HE1 0.05 0.02 -0.01 -0.04 7.75 7.77 1ubyA1 LEU 170 H 0.08 0.57 -0.11 -0.55 8.37 8.36 1ubyA1 LEU 170 HA 0.15 0.02 0.38 -0.75 4.35 4.15 1ubyA1 LEU 170 HB2 0.24 0.17 0.09 -0.04 1.64 2.11 1ubyA1 LEU 170 HB3 0.26 -0.04 -0.10 -0.04 1.64 1.72 1ubyA1 LEU 170 HG 0.38 0.05 -0.08 -0.04 1.64 1.95 1ubyA1 LEU 170 HD13 0.32 -0.00 -0.09 -0.04 0.93 1.12 1ubyA1 LEU 170 HD23 0.22 0.01 -0.03 -0.04 0.89 1.05 1ubyA1 LEU 171 H -0.08 0.63 -0.09 -0.55 8.37 8.29 1ubyA1 LEU 171 HA 0.11 0.00 0.42 -0.75 4.35 4.13 1ubyA1 LEU 171 HB2 -0.31 0.17 0.15 -0.04 1.64 1.61 1ubyA1 LEU 171 HB3 -0.16 0.01 0.02 -0.04 1.64 1.46 1ubyA1 LEU 171 HG -0.19 -0.03 -0.01 -0.04 1.64 1.36 1ubyA1 LEU 171 HD13 -0.23 0.01 -0.03 -0.04 0.93 0.64 1ubyA1 LEU 171 HD23 -0.58 -0.00 -0.07 -0.04 0.89 0.19 1ubyA1 GLU 172 H -0.09 0.72 -0.05 -0.55 8.60 8.64 1ubyA1 GLU 172 HA -0.03 -0.02 0.37 -0.75 4.29 3.86 1ubyA1 GLU 172 HB2 -0.10 0.13 0.15 -0.04 2.09 2.24 1ubyA1 GLU 172 HB3 -0.04 -0.06 -0.02 -0.04 1.99 1.82 1ubyA1 GLU 172 HG2 -0.09 -0.06 0.03 -0.04 2.34 2.19 1ubyA1 GLU 172 HG3 -0.14 0.16 0.09 -0.04 2.34 2.41 1ubyA1 LEU 173 H 0.01 0.62 -0.19 -0.55 8.37 8.27 1ubyA1 LEU 173 HA 0.03 -0.03 0.45 -0.75 4.35 4.06 1ubyA1 LEU 173 HB2 0.07 0.06 0.09 -0.04 1.64 1.82 1ubyA1 LEU 173 HB3 0.07 0.10 0.14 -0.04 1.64 1.91 1ubyA1 LEU 173 HG -0.21 0.00 -0.26 -0.04 1.64 1.13 1ubyA1 LEU 173 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.81 1ubyA1 LEU 173 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 1ubyA1 PHE 174 H 0.31 0.55 -0.18 -0.55 8.34 8.47 1ubyA1 PHE 174 HA -0.11 0.04 0.51 -0.75 4.62 4.31 1ubyA1 PHE 174 HB2 0.14 0.17 0.17 -0.04 3.15 3.59 1ubyA1 PHE 174 HB3 0.00 -0.04 -0.06 -0.04 3.06 2.91 1ubyA1 PHE 174 HD2 -0.14 0.14 -0.00 -0.04 7.28 7.23 1ubyA1 PHE 174 HE2 -0.01 -0.00 -0.18 -0.04 7.38 7.14 1ubyA1 PHE 174 HZ 0.00 0.11 -0.05 -0.04 7.32 7.35 1ubyA1 LEU 175 H 0.22 0.58 -0.03 -0.55 8.37 8.60 1ubyA1 LEU 175 HA 0.22 0.03 0.47 -0.75 4.35 4.32 1ubyA1 LEU 175 HB2 0.04 0.24 0.21 -0.04 1.64 2.09 1ubyA1 LEU 175 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1ubyA1 LEU 175 HG -0.06 -0.03 0.02 -0.04 1.64 1.52 1ubyA1 LEU 175 HD13 -0.33 -0.01 0.00 -0.04 0.93 0.55 1ubyA1 LEU 175 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.66 1ubyA1 GLN 176 H 0.05 0.53 -0.25 -0.55 8.47 8.25 1ubyA1 GLN 176 HA 0.07 0.02 0.30 -0.75 4.36 4.00 1ubyA1 GLN 176 HB2 0.01 0.09 0.08 -0.04 2.15 2.29 1ubyA1 GLN 176 HB3 0.01 0.06 0.05 -0.04 2.02 2.11 1ubyA1 GLN 176 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 1ubyA1 GLN 176 HG3 0.01 -0.06 -0.14 -0.04 2.39 2.16 1ubyA1 GLN 176 HE21 0.03 0.00 -0.03 -0.04 6.97 6.94 1ubyA1 GLN 176 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.65 1ubyA1 THR 177 H -0.02 0.47 -0.19 -0.55 8.28 8.00 1ubyA1 THR 177 HA -0.02 -0.02 0.42 -0.75 4.39 4.02 1ubyA1 THR 177 HB -0.09 -0.06 -0.07 -0.04 4.32 4.05 1ubyA1 THR 177 HG23 -0.06 0.01 0.00 -0.04 1.22 1.13 1ubyA1 ALA 178 H 0.03 0.54 -0.38 -0.55 8.40 8.05 1ubyA1 ALA 178 HA 0.37 -0.02 0.33 -0.75 4.34 4.27 1ubyA1 ALA 178 HB3 0.27 0.04 0.14 -0.04 1.41 1.82 1ubyA1 TYR 179 H 0.25 0.43 -0.22 -0.55 8.29 8.19 1ubyA1 TYR 179 HA 0.10 -0.01 0.37 -0.75 4.56 4.27 1ubyA1 TYR 179 HB2 0.06 -0.01 0.10 -0.04 3.06 3.17 1ubyA1 TYR 179 HB3 0.05 0.17 0.16 -0.04 2.98 3.31 1ubyA1 TYR 179 HD2 0.05 0.02 -0.04 -0.04 7.15 7.14 1ubyA1 TYR 179 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.81 1ubyA1 GLN 180 H 0.16 0.54 -0.10 -0.55 8.47 8.52 1ubyA1 GLN 180 HA -0.00 0.04 0.59 -0.75 4.36 4.24 1ubyA1 GLN 180 HB2 0.06 0.03 0.08 -0.04 2.15 2.28 1ubyA1 GLN 180 HB3 0.20 -0.07 0.10 -0.04 2.02 2.20 1ubyA1 GLN 180 HG2 0.12 -0.06 0.00 -0.04 2.40 2.43 1ubyA1 GLN 180 HG3 0.08 0.46 0.13 -0.04 2.39 3.02 1ubyA1 GLN 180 HE21 -1.19 -0.03 -0.03 -0.04 6.97 5.68 1ubyA1 GLN 180 HE22 -0.20 -0.01 -0.02 -0.04 7.69 7.42 1ubyA1 THR 181 H 0.19 0.64 -0.12 -0.55 8.28 8.44 1ubyA1 THR 181 HA 0.22 0.20 0.51 -0.75 4.39 4.56 1ubyA1 THR 181 HB 0.18 0.08 0.12 -0.04 4.32 4.65 1ubyA1 THR 181 HG23 0.31 0.08 0.04 -0.04 1.22 1.60 1ubyA1 GLU 182 H 0.10 0.55 -0.04 -0.55 8.60 8.67 1ubyA1 GLU 182 HA 0.02 0.01 0.34 -0.75 4.29 3.91 1ubyA1 GLU 182 HB2 0.04 0.13 0.18 -0.04 2.09 2.40 1ubyA1 GLU 182 HB3 0.03 -0.05 0.04 -0.04 1.99 1.98 1ubyA1 GLU 182 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 1ubyA1 GLU 182 HG3 0.10 0.05 0.13 -0.04 2.34 2.58 1ubyA1 LEU 183 H -0.07 0.40 -0.52 -0.55 8.37 7.63 1ubyA1 LEU 183 HA -0.12 0.03 0.36 -0.75 4.35 3.88 1ubyA1 LEU 183 HB2 -0.10 0.20 0.18 -0.04 1.64 1.87 1ubyA1 LEU 183 HB3 -0.23 -0.06 -0.01 -0.04 1.64 1.30 1ubyA1 LEU 183 HG -0.69 0.16 0.07 -0.04 1.64 1.15 1ubyA1 LEU 183 HD13 -0.40 -0.02 -0.00 -0.04 0.93 0.46 1ubyA1 LEU 183 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.61 1ubyA1 GLY 184 H 0.10 0.49 -0.11 -0.55 8.43 8.36 1ubyA1 GLY 184 HA2 -0.00 -0.01 0.45 -0.51 4.01 3.93 1ubyA1 GLY 184 HA3 0.14 -0.03 0.35 -0.51 4.01 3.97 1ubyA1 GLN 185 H 0.03 0.71 -0.33 -0.55 8.47 8.33 1ubyA1 GLN 185 HA 0.01 -0.01 0.32 -0.75 4.36 3.93 1ubyA1 GLN 185 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.07 1ubyA1 GLN 185 HB3 -0.00 0.20 0.10 -0.04 2.02 2.28 1ubyA1 GLN 185 HG2 -0.01 -0.02 -0.11 -0.04 2.40 2.21 1ubyA1 GLN 185 HG3 -0.00 -0.02 -0.48 -0.04 2.39 1.84 1ubyA1 GLN 185 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1ubyA1 GLN 185 HE22 -0.03 0.00 -0.09 -0.04 7.69 7.54 1ubyA1 MET 186 H -0.02 0.67 -0.07 -0.55 8.47 8.51 1ubyA1 MET 186 HA -0.01 -0.02 0.54 -0.75 4.52 4.28 1ubyA1 MET 186 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.18 1ubyA1 MET 186 HB3 -0.05 0.18 0.38 -0.04 2.03 2.50 1ubyA1 MET 186 HG2 -0.05 -0.05 -0.02 -0.04 2.63 2.47 1ubyA1 MET 186 HG3 -0.03 -0.02 -0.43 -0.04 2.56 2.05 1ubyA1 MET 186 HE3 0.00 0.00 0.05 -0.04 2.10 2.12 1ubyA1 LEU 187 H -0.05 0.58 -0.18 -0.55 8.37 8.18 1ubyA1 LEU 187 HA -0.05 -0.00 0.25 -0.75 4.35 3.80 1ubyA1 LEU 187 HB2 -0.06 0.12 0.17 -0.04 1.64 1.83 1ubyA1 LEU 187 HB3 -0.06 -0.05 -0.02 -0.04 1.64 1.47 1ubyA1 LEU 187 HG -0.13 0.07 -0.01 -0.04 1.64 1.53 1ubyA1 LEU 187 HD13 -0.16 -0.02 -0.07 -0.04 0.93 0.65 1ubyA1 LEU 187 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 1ubyA1 ASP 188 H -0.02 0.50 -0.15 -0.55 8.40 8.19 1ubyA1 ASP 188 HA -0.03 -0.06 0.43 -0.75 4.63 4.22 1ubyA1 ASP 188 HB2 0.00 0.11 0.27 -0.04 2.71 3.06 1ubyA1 ASP 188 HB3 0.00 0.08 0.17 -0.04 2.70 2.92 1ubyA1 LEU 189 H 0.00 0.67 -0.03 -0.55 8.37 8.47 1ubyA1 LEU 189 HA 0.02 0.01 0.25 -0.75 4.35 3.88 1ubyA1 LEU 189 HB2 0.00 0.14 0.21 -0.04 1.64 1.94 1ubyA1 LEU 189 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1ubyA1 LEU 189 HG 0.01 -0.02 0.07 -0.04 1.64 1.65 1ubyA1 LEU 189 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1ubyA1 LEU 189 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 1ubyA1 ILE 190 H 0.00 0.27 -0.81 -0.55 8.25 7.17 1ubyA1 ILE 190 HA 0.03 0.07 0.56 -0.75 4.18 4.09 1ubyA1 ILE 190 HB -0.01 0.16 0.09 -0.04 1.89 2.09 1ubyA1 ILE 190 HG12 0.02 -0.06 -0.04 -0.04 1.49 1.37 1ubyA1 ILE 190 HG13 0.00 0.09 -0.08 -0.04 1.21 1.18 1ubyA1 ILE 190 HG23 0.01 -0.04 -0.32 -0.04 0.93 0.55 1ubyA1 ILE 190 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.69 1ubyA1 THR 191 H 0.01 0.52 0.09 -0.55 8.28 8.35 1ubyA1 THR 191 HA 0.11 -0.04 0.63 -0.75 4.39 4.33 1ubyA1 THR 191 HB -0.05 -0.01 0.25 -0.04 4.32 4.47 1ubyA1 THR 191 HG23 -0.06 -0.03 -0.12 -0.04 1.22 0.96 1ubyA1 ALA 192 H 0.00 0.41 0.07 -0.55 8.40 8.34 1ubyA1 ALA 192 HA 0.31 0.30 0.85 -0.75 4.34 5.05 1ubyA1 ALA 192 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 1ubyA1 PRO 193 HA 0.06 0.09 0.56 -0.51 4.44 4.64 1ubyA1 PRO 193 HB2 0.07 -0.09 0.06 -0.04 2.28 2.28 1ubyA1 PRO 193 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 1ubyA1 PRO 193 HG2 0.09 -0.09 0.02 -0.04 2.03 2.01 1ubyA1 PRO 193 HG3 0.08 0.18 -0.15 -0.04 2.03 2.11 1ubyA1 PRO 193 HD2 0.16 0.14 0.15 -0.04 3.68 4.09 1ubyA1 PRO 193 HD3 0.18 0.69 -0.40 -0.04 3.65 4.08 1ubyA1 VAL 194 H 0.06 0.21 0.15 -0.55 8.24 8.10 1ubyA1 VAL 194 HA 0.08 0.09 0.39 -0.75 4.13 3.94 1ubyA1 VAL 194 HB 0.05 -0.05 0.22 -0.04 2.12 2.29 1ubyA1 VAL 194 HG13 0.06 0.01 0.01 -0.04 0.97 1.00 1ubyA1 VAL 194 HG23 0.03 0.02 0.03 -0.04 0.95 0.98 1ubyA1 SER 195 H 0.05 0.22 -0.86 -0.55 8.46 7.32 1ubyA1 SER 195 HA 0.03 0.13 0.68 -0.75 4.49 4.58 1ubyA1 SER 195 HB2 0.03 -0.02 0.18 -0.04 3.95 4.09 1ubyA1 SER 195 HB3 0.03 -0.00 0.09 -0.04 3.93 4.01 1ubyA1 LYS 196 H 0.06 0.26 -0.19 -0.55 8.42 7.99 1ubyA1 LYS 196 HA 0.03 -0.06 0.45 -0.75 4.32 3.99 1ubyA1 LYS 196 HB2 0.03 0.38 0.11 -0.04 1.87 2.35 1ubyA1 LYS 196 HB3 0.05 0.05 -0.09 -0.04 1.79 1.77 1ubyA1 LYS 196 HG2 0.03 -0.00 0.01 -0.04 1.46 1.46 1ubyA1 LYS 196 HG3 0.03 -0.09 -0.10 -0.04 1.46 1.25 1ubyA1 LYS 196 HD2 0.02 -0.04 0.12 -0.04 1.69 1.75 1ubyA1 LYS 196 HD3 0.02 0.06 0.11 -0.04 1.68 1.83 1ubyA1 LYS 196 HE2 0.01 -0.02 0.05 -0.04 2.99 2.98 1ubyA1 LYS 196 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 1ubyA1 VAL 197 H 0.03 0.10 0.14 -0.55 8.24 7.95 1ubyA1 VAL 197 HA 0.08 0.14 0.47 -0.75 4.13 4.07 1ubyA1 VAL 197 HB 0.02 -0.01 0.17 -0.04 2.12 2.26 1ubyA1 VAL 197 HG13 -0.05 0.00 -0.13 -0.04 0.97 0.74 1ubyA1 VAL 197 HG23 0.13 0.05 -0.10 -0.04 0.95 0.99 1ubyA1 ASP 198 H -0.03 0.02 0.01 -0.55 8.40 7.86 1ubyA1 ASP 198 HA -0.11 -0.15 0.46 -0.75 4.63 4.08 1ubyA1 ASP 198 HB2 0.01 0.07 0.02 -0.04 2.71 2.76 1ubyA1 ASP 198 HB3 0.01 0.07 0.15 -0.04 2.70 2.89 1ubyA1 LEU 199 H -0.25 0.13 0.04 -0.55 8.37 7.75 1ubyA1 LEU 199 HA -1.25 0.20 0.53 -0.75 4.35 3.09 1ubyA1 LEU 199 HB2 -0.25 -0.02 -0.04 -0.04 1.64 1.29 1ubyA1 LEU 199 HB3 -0.39 0.01 0.11 -0.04 1.64 1.32 1ubyA1 LEU 199 HG -0.26 -0.00 -0.09 -0.04 1.64 1.24 1ubyA1 LEU 199 HD13 -0.27 -0.00 -0.14 -0.04 0.93 0.49 1ubyA1 LEU 199 HD23 -0.71 0.06 -0.22 -0.04 0.89 -0.02 1ubyA1 SER 200 H -0.14 0.03 -0.48 -0.55 8.46 7.32 1ubyA1 SER 200 HA -0.09 0.07 0.38 -0.75 4.49 4.09 1ubyA1 SER 200 HB2 -0.12 0.00 0.07 -0.04 3.95 3.86 1ubyA1 SER 200 HB3 -0.10 -0.03 0.08 -0.04 3.93 3.84 1ubyA1 HIS 201 H 0.12 0.25 -0.14 -0.55 8.41 8.10 1ubyA1 HIS 201 HA 0.09 0.20 0.75 -0.75 4.63 4.92 1ubyA1 HIS 201 HB2 0.12 0.14 0.14 -0.04 3.26 3.62 1ubyA1 HIS 201 HB3 0.12 -0.02 0.21 -0.04 3.20 3.47 1ubyA1 HIS 201 HD2 0.05 0.00 -0.04 -0.04 6.97 6.94 1ubyA1 HIS 201 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 1ubyA1 PHE 202 H 0.24 0.31 -0.78 -0.55 8.34 7.55 1ubyA1 PHE 202 HA 0.05 0.13 0.68 -0.75 4.62 4.72 1ubyA1 PHE 202 HB2 -0.05 0.06 0.14 -0.04 3.15 3.26 1ubyA1 PHE 202 HB3 -0.04 -0.09 0.03 -0.04 3.06 2.93 1ubyA1 PHE 202 HD2 -0.02 -0.21 -0.27 -0.04 7.28 6.74 1ubyA1 PHE 202 HE2 0.07 0.16 -0.22 -0.04 7.38 7.36 1ubyA1 PHE 202 HZ 0.09 0.20 -0.01 -0.04 7.32 7.56 1ubyA1 SER 203 H 0.15 0.33 0.04 -0.55 8.46 8.44 1ubyA1 SER 203 HA 0.07 0.33 0.86 -0.75 4.49 5.00 1ubyA1 SER 203 HB2 0.06 -0.14 0.11 -0.04 3.95 3.94 1ubyA1 SER 203 HB3 0.11 0.18 -0.01 -0.04 3.93 4.17 1ubyA1 GLU 204 H 0.04 0.24 0.14 -0.55 8.60 8.48 1ubyA1 GLU 204 HA 0.07 0.12 0.37 -0.75 4.29 4.10 1ubyA1 GLU 204 HB2 0.01 0.10 0.10 -0.04 2.09 2.26 1ubyA1 GLU 204 HB3 0.05 0.00 0.04 -0.04 1.99 2.04 1ubyA1 GLU 204 HG2 0.12 -0.05 -0.03 -0.04 2.34 2.34 1ubyA1 GLU 204 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 1ubyA1 GLU 205 H 0.06 0.14 -0.06 -0.55 8.60 8.19 1ubyA1 GLU 205 HA 0.07 0.15 0.61 -0.75 4.29 4.36 1ubyA1 GLU 205 HB2 0.04 -0.01 0.06 -0.04 2.09 2.15 1ubyA1 GLU 205 HB3 0.03 0.06 -0.08 -0.04 1.99 1.96 1ubyA1 GLU 205 HG2 0.05 0.01 -0.03 -0.04 2.34 2.32 1ubyA1 GLU 205 HG3 0.03 0.04 -0.01 -0.04 2.34 2.37 1ubyA1 ARG 206 H 0.06 0.07 -0.43 -0.55 8.46 7.61 1ubyA1 ARG 206 HA -0.01 0.13 0.55 -0.75 4.34 4.25 1ubyA1 ARG 206 HB2 -0.02 0.03 0.08 -0.04 1.90 1.94 1ubyA1 ARG 206 HB3 0.05 -0.07 0.17 -0.04 1.80 1.91 1ubyA1 ARG 206 HG2 -0.01 0.22 0.09 -0.04 1.67 1.93 1ubyA1 ARG 206 HG3 -0.00 0.00 -0.24 -0.04 1.67 1.39 1ubyA1 ARG 206 HD2 -0.06 0.09 -0.01 -0.04 3.22 3.20 1ubyA1 ARG 206 HD3 -0.04 -0.12 0.09 -0.04 3.22 3.10 1ubyA1 TYR 207 H 0.16 0.50 -0.12 -0.55 8.29 8.27 1ubyA1 TYR 207 HA -0.02 0.08 0.27 -0.75 4.56 4.14 1ubyA1 TYR 207 HB2 -0.01 0.06 -0.00 -0.04 3.06 3.07 1ubyA1 TYR 207 HB3 0.03 0.04 0.15 -0.04 2.98 3.16 1ubyA1 TYR 207 HD2 0.09 0.09 -0.08 -0.04 7.15 7.20 1ubyA1 TYR 207 HE2 0.15 0.06 -0.04 -0.04 6.85 6.98 1ubyA1 LYS 208 H 0.14 0.56 -0.08 -0.55 8.42 8.48 1ubyA1 LYS 208 HA -0.14 -0.02 0.24 -0.75 4.32 3.65 1ubyA1 LYS 208 HB2 0.06 0.00 0.14 -0.04 1.87 2.04 1ubyA1 LYS 208 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 1ubyA1 LYS 208 HG2 0.13 -0.05 0.03 -0.04 1.46 1.54 1ubyA1 LYS 208 HG3 0.20 0.16 0.10 -0.04 1.46 1.88 1ubyA1 LYS 208 HD2 0.10 -0.02 -0.05 -0.04 1.69 1.68 1ubyA1 LYS 208 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.69 1ubyA1 LYS 208 HE2 0.18 -0.01 -0.02 -0.04 2.99 3.10 1ubyA1 LYS 208 HE3 0.20 0.00 -0.02 -0.04 2.99 3.12 1ubyA1 ALA 209 H -0.00 0.36 -0.63 -0.55 8.40 7.59 1ubyA1 ALA 209 HA 0.08 -0.02 0.50 -0.75 4.34 4.15 1ubyA1 ALA 209 HB3 -0.03 0.00 0.16 -0.04 1.41 1.50 1ubyA1 ILE 210 H -0.06 0.88 0.05 -0.55 8.25 8.57 1ubyA1 ILE 210 HA -0.01 -0.03 0.46 -0.75 4.18 3.85 1ubyA1 ILE 210 HB -0.11 0.14 0.22 -0.04 1.89 2.09 1ubyA1 ILE 210 HG12 -0.04 -0.06 -0.05 -0.04 1.49 1.30 1ubyA1 ILE 210 HG13 -0.04 0.07 0.07 -0.04 1.21 1.26 1ubyA1 ILE 210 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1ubyA1 ILE 210 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.64 1ubyA1 VAL 211 H -0.24 0.70 -0.11 -0.55 8.24 8.05 1ubyA1 VAL 211 HA -0.08 0.02 0.39 -0.75 4.13 3.71 1ubyA1 VAL 211 HB -0.28 0.04 0.05 -0.04 2.12 1.89 1ubyA1 VAL 211 HG13 -0.09 -0.02 -0.07 -0.04 0.97 0.74 1ubyA1 VAL 211 HG23 -0.70 0.03 -0.06 -0.04 0.95 0.18 1ubyA1 LYS 212 H -0.04 0.66 -0.08 -0.55 8.42 8.41 1ubyA1 LYS 212 HA -0.24 -0.04 0.41 -0.75 4.32 3.70 1ubyA1 LYS 212 HB2 -0.05 0.13 0.19 -0.04 1.87 2.10 1ubyA1 LYS 212 HB3 0.18 0.05 0.22 -0.04 1.79 2.20 1ubyA1 LYS 212 HG2 -0.83 -0.04 -0.08 -0.04 1.46 0.46 1ubyA1 LYS 212 HG3 -0.43 -0.04 0.06 -0.04 1.46 1.00 1ubyA1 LYS 212 HD2 -0.07 0.00 -0.00 -0.04 1.69 1.58 1ubyA1 LYS 212 HD3 0.13 0.02 0.02 -0.04 1.68 1.81 1ubyA1 LYS 212 HE2 -0.20 -0.01 -0.03 -0.04 2.99 2.71 1ubyA1 LYS 212 HE3 -0.23 -0.02 -0.02 -0.04 2.99 2.68 1ubyA1 TYR 213 H 0.45 0.52 -0.03 -0.55 8.29 8.68 1ubyA1 TYR 213 HA 0.22 0.03 0.64 -0.75 4.56 4.68 1ubyA1 TYR 213 HB2 0.05 0.00 0.22 -0.04 3.06 3.29 1ubyA1 TYR 213 HB3 0.13 0.35 0.15 -0.04 2.98 3.57 1ubyA1 TYR 213 HD2 0.06 0.14 0.16 -0.04 7.15 7.48 1ubyA1 TYR 213 HE2 0.08 -0.02 0.02 -0.04 6.85 6.89 1ubyA1 LYS 214 H 0.16 0.67 0.16 -0.55 8.42 8.85 1ubyA1 LYS 214 HA 0.17 0.03 0.54 -0.75 4.32 4.31 1ubyA1 LYS 214 HB2 0.08 -0.06 -0.05 -0.04 1.87 1.79 1ubyA1 LYS 214 HB3 0.08 0.15 0.08 -0.04 1.79 2.06 1ubyA1 LYS 214 HG2 0.11 -0.02 -0.14 -0.04 1.46 1.37 1ubyA1 LYS 214 HG3 0.07 -0.04 0.08 -0.04 1.46 1.53 1ubyA1 LYS 214 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.62 1ubyA1 LYS 214 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 1ubyA1 LYS 214 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 1ubyA1 LYS 214 HE3 0.04 0.04 -0.07 -0.04 2.99 2.96 1ubyA1 THR 215 H 0.15 0.19 -0.34 -0.55 8.28 7.73 1ubyA1 THR 215 HA 0.60 0.22 1.09 -0.75 4.39 5.55 1ubyA1 THR 215 HB 0.15 -0.04 -0.07 -0.04 4.32 4.32 1ubyA1 THR 215 HG23 0.18 0.01 -0.32 -0.04 1.22 1.05 1ubyA1 ALA 216 H 0.04 0.44 0.14 -0.55 8.40 8.47 1ubyA1 ALA 216 HA 0.10 0.01 0.47 -0.75 4.34 4.17 1ubyA1 ALA 216 HB3 -0.20 0.12 0.16 -0.04 1.41 1.45 1ubyA1 PHE 217 H -0.07 0.51 0.10 -0.55 8.34 8.33 1ubyA1 PHE 217 HA 0.12 -0.04 0.45 -0.75 4.62 4.39 1ubyA1 PHE 217 HB2 0.07 0.17 0.14 -0.04 3.15 3.50 1ubyA1 PHE 217 HB3 0.11 -0.01 0.03 -0.04 3.06 3.14 1ubyA1 PHE 217 HD2 -0.15 0.00 0.04 -0.04 7.28 7.12 1ubyA1 PHE 217 HE2 -0.72 -0.01 -0.03 -0.04 7.38 6.58 1ubyA1 PHE 217 HZ -0.29 -0.01 -0.03 -0.04 7.32 6.96 1ubyA1 TYR 218 H 0.46 0.18 -0.32 -0.55 8.29 8.06 1ubyA1 TYR 218 HA 0.03 0.05 0.41 -0.75 4.56 4.29 1ubyA1 TYR 218 HB2 0.13 -0.02 0.04 -0.04 3.06 3.17 1ubyA1 TYR 218 HB3 0.24 0.00 0.01 -0.04 2.98 3.19 1ubyA1 TYR 218 HD2 0.22 -0.06 -0.06 -0.04 7.15 7.20 1ubyA1 TYR 218 HE2 0.08 0.01 0.10 -0.04 6.85 7.00 1ubyA1 SER 219 H -0.29 0.62 -0.18 -0.55 8.46 8.07 1ubyA1 SER 219 HA -0.73 0.05 0.65 -0.75 4.49 3.70 1ubyA1 SER 219 HB2 -0.13 -0.03 0.08 -0.04 3.95 3.83 1ubyA1 SER 219 HB3 -0.69 -0.11 0.04 -0.04 3.93 3.13 1ubyA1 PHE 220 H 0.08 0.69 0.04 -0.55 8.34 8.59 1ubyA1 PHE 220 HA -0.12 0.23 1.09 -0.75 4.62 5.07 1ubyA1 PHE 220 HB2 -0.06 0.03 0.10 -0.04 3.15 3.17 1ubyA1 PHE 220 HB3 -0.03 -0.03 -0.01 -0.04 3.06 2.95 1ubyA1 PHE 220 HD2 -0.14 -0.01 -0.05 -0.04 7.28 7.04 1ubyA1 PHE 220 HE2 -0.38 0.02 -0.11 -0.04 7.38 6.87 1ubyA1 PHE 220 HZ -1.19 0.02 -0.12 -0.04 7.32 6.00 1ubyA1 TYR 221 H 0.28 0.28 0.11 -0.55 8.29 8.41 1ubyA1 TYR 221 HA 0.07 0.01 0.44 -0.75 4.56 4.32 1ubyA1 TYR 221 HB2 0.14 -0.02 0.07 -0.04 3.06 3.21 1ubyA1 TYR 221 HB3 0.20 0.12 0.25 -0.04 2.98 3.52 1ubyA1 TYR 221 HD2 0.08 -0.00 -0.03 -0.04 7.15 7.16 1ubyA1 TYR 221 HE2 0.02 0.01 -0.00 -0.04 6.85 6.84 1ubyA1 LEU 222 H 0.04 0.66 0.05 -0.55 8.37 8.58 1ubyA1 LEU 222 HA -0.44 -0.06 0.31 -0.75 4.35 3.41 1ubyA1 LEU 222 HB2 -0.19 -0.05 0.05 -0.04 1.64 1.41 1ubyA1 LEU 222 HB3 -0.13 0.22 0.11 -0.04 1.64 1.81 1ubyA1 LEU 222 HG -0.36 0.03 -0.28 -0.04 1.64 0.99 1ubyA1 LEU 222 HD13 -0.99 -0.02 -0.10 -0.04 0.93 -0.22 1ubyA1 LEU 222 HD23 -0.48 0.01 -0.01 -0.04 0.89 0.37 1ubyA1 PRO 223 HA -0.12 0.03 0.43 -0.51 4.44 4.27 1ubyA1 PRO 223 HB2 -0.15 -0.01 -0.12 -0.04 2.28 1.95 1ubyA1 PRO 223 HB3 -0.16 0.05 0.07 -0.04 2.02 1.93 1ubyA1 PRO 223 HG2 -0.25 0.12 0.02 -0.04 2.03 1.88 1ubyA1 PRO 223 HG3 -0.23 0.03 -0.01 -0.04 2.03 1.78 1ubyA1 PRO 223 HD2 -0.12 0.22 -0.87 -0.04 3.68 2.88 1ubyA1 PRO 223 HD3 -0.17 0.22 -0.30 -0.04 3.65 3.36 1ubyA1 VAL 224 H -0.11 0.44 -0.20 -0.55 8.24 7.82 1ubyA1 VAL 224 HA -0.10 0.06 0.46 -0.75 4.13 3.79 1ubyA1 VAL 224 HB -0.01 0.04 0.09 -0.04 2.12 2.20 1ubyA1 VAL 224 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.75 1ubyA1 VAL 224 HG23 -0.01 0.05 0.00 -0.04 0.95 0.95 1ubyA1 ALA 225 H -0.32 0.82 0.04 -0.55 8.40 8.40 1ubyA1 ALA 225 HA -0.26 -0.02 0.33 -0.75 4.34 3.63 1ubyA1 ALA 225 HB3 -0.55 0.00 0.02 -0.04 1.41 0.84 1ubyA1 ALA 226 H -0.14 0.57 -0.47 -0.55 8.40 7.82 1ubyA1 ALA 226 HA 0.13 -0.04 0.17 -0.75 4.34 3.84 1ubyA1 ALA 226 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1ubyA1 ALA 227 H -0.05 0.44 -0.17 -0.55 8.40 8.07 1ubyA1 ALA 227 HA 0.05 0.02 0.55 -0.75 4.34 4.21 1ubyA1 ALA 227 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1ubyA1 MET 228 H -0.08 0.56 -0.27 -0.55 8.47 8.13 1ubyA1 MET 228 HA -0.08 0.02 0.37 -0.75 4.52 4.08 1ubyA1 MET 228 HB2 -0.23 0.12 0.21 -0.04 2.15 2.21 1ubyA1 MET 228 HB3 -0.20 0.03 0.01 -0.04 2.03 1.83 1ubyA1 MET 228 HG2 -0.14 -0.06 -0.01 -0.04 2.63 2.38 1ubyA1 MET 228 HG3 -0.13 0.03 -0.05 -0.04 2.56 2.38 1ubyA1 MET 228 HE3 -0.71 -0.00 -0.19 -0.04 2.10 1.16 1ubyA1 TYR 229 H 0.02 0.56 -0.02 -0.55 8.29 8.30 1ubyA1 TYR 229 HA -0.01 0.09 0.18 -0.75 4.56 4.08 1ubyA1 TYR 229 HB2 0.02 0.13 0.00 -0.04 3.06 3.17 1ubyA1 TYR 229 HB3 0.06 -0.09 -0.07 -0.04 2.98 2.84 1ubyA1 TYR 229 HD2 -0.15 -0.00 -0.09 -0.04 7.15 6.87 1ubyA1 TYR 229 HE2 -0.18 -0.00 -0.02 -0.04 6.85 6.61 1ubyA1 MET 230 H -0.03 0.35 -0.66 -0.55 8.47 7.58 1ubyA1 MET 230 HA -0.86 -0.00 0.59 -0.75 4.52 3.49 1ubyA1 MET 230 HB2 0.01 0.09 0.11 -0.04 2.15 2.32 1ubyA1 MET 230 HB3 -0.34 -0.08 0.10 -0.04 2.03 1.67 1ubyA1 MET 230 HG2 -0.84 -0.12 -0.04 -0.04 2.63 1.59 1ubyA1 MET 230 HG3 -0.20 0.49 0.08 -0.04 2.56 2.89 1ubyA1 MET 230 HE3 -0.35 -0.02 -0.07 -0.04 2.10 1.61 1ubyA1 VAL 231 H -0.00 0.43 -0.18 -0.55 8.24 7.93 1ubyA1 VAL 231 HA 0.04 0.17 0.90 -0.75 4.13 4.49 1ubyA1 VAL 231 HB -0.05 -0.03 0.11 -0.04 2.12 2.10 1ubyA1 VAL 231 HG13 -0.18 -0.01 -0.14 -0.04 0.97 0.60 1ubyA1 VAL 231 HG23 -0.06 0.05 0.06 -0.04 0.95 0.95 1ubyA1 GLY 232 H 0.05 0.22 -0.35 -0.55 8.43 7.80 1ubyA1 GLY 232 HA2 0.09 0.00 0.20 -0.51 4.01 3.79 1ubyA1 GLY 232 HA3 0.05 0.18 0.84 -0.51 4.01 4.57 1ubyA1 ILE 233 H 0.00 0.47 -0.01 -0.55 8.25 8.16 1ubyA1 ILE 233 HA 0.01 0.02 0.61 -0.75 4.18 4.06 1ubyA1 ILE 233 HB -0.06 -0.02 0.09 -0.04 1.89 1.85 1ubyA1 ILE 233 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.37 1ubyA1 ILE 233 HG13 -0.03 0.11 0.04 -0.04 1.21 1.29 1ubyA1 ILE 233 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1ubyA1 ILE 233 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.78 1ubyA1 ASP 234 H 0.02 0.25 0.19 -0.55 8.40 8.31 1ubyA1 ASP 234 HA -0.10 0.22 0.75 -0.75 4.63 4.75 1ubyA1 ASP 234 HB2 -0.13 -0.03 0.11 -0.04 2.71 2.61 1ubyA1 ASP 234 HB3 -0.05 0.06 -0.12 -0.04 2.70 2.55 1ubyA1 SER 235 H 0.04 0.05 0.01 -0.55 8.46 8.02 1ubyA1 SER 235 HA 0.05 0.07 0.39 -0.75 4.49 4.25 1ubyA1 SER 235 HB2 0.04 0.13 0.13 -0.04 3.95 4.20 1ubyA1 SER 235 HB3 0.05 0.05 0.14 -0.04 3.93 4.13 1ubyA1 LYS 236 H 0.06 0.22 0.24 -0.55 8.42 8.38 1ubyA1 LYS 236 HA 0.06 0.16 0.30 -0.75 4.32 4.09 1ubyA1 LYS 236 HB2 0.05 0.09 0.12 -0.04 1.87 2.09 1ubyA1 LYS 236 HB3 0.05 -0.02 0.17 -0.04 1.79 1.94 1ubyA1 LYS 236 HG2 0.05 -0.03 -0.39 -0.04 1.46 1.04 1ubyA1 LYS 236 HG3 0.06 -0.03 -0.22 -0.04 1.46 1.22 1ubyA1 LYS 236 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 1ubyA1 LYS 236 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 1ubyA1 LYS 236 HE2 0.03 0.04 -0.02 -0.04 2.99 2.99 1ubyA1 LYS 236 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 1ubyA1 GLU 237 H 0.05 0.12 -0.11 -0.55 8.60 8.12 1ubyA1 GLU 237 HA 0.05 0.13 0.65 -0.75 4.29 4.36 1ubyA1 GLU 237 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 1ubyA1 GLU 237 HB3 0.03 0.06 0.04 -0.04 1.99 2.08 1ubyA1 GLU 237 HG2 0.02 0.05 0.04 -0.04 2.34 2.42 1ubyA1 GLU 237 HG3 0.03 -0.01 0.13 -0.04 2.34 2.45 1ubyA1 GLU 238 H 0.08 0.33 -0.51 -0.55 8.60 7.95 1ubyA1 GLU 238 HA 0.02 0.12 0.64 -0.75 4.29 4.31 1ubyA1 GLU 238 HB2 0.03 -0.10 0.04 -0.04 2.09 2.02 1ubyA1 GLU 238 HB3 0.02 0.09 0.01 -0.04 1.99 2.07 1ubyA1 GLU 238 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.30 1ubyA1 GLU 238 HG3 -0.03 0.04 -0.00 -0.04 2.34 2.31 1ubyA1 HIS 239 H 0.21 0.32 -0.19 -0.55 8.41 8.21 1ubyA1 HIS 239 HA 0.06 0.06 0.46 -0.75 4.63 4.46 1ubyA1 HIS 239 HB2 0.03 0.08 0.17 -0.04 3.26 3.50 1ubyA1 HIS 239 HB3 0.11 -0.04 0.03 -0.04 3.20 3.26 1ubyA1 HIS 239 HD2 -0.14 0.12 -0.31 -0.04 6.97 6.60 1ubyA1 HIS 239 HE1 -0.76 0.07 0.04 -0.04 7.75 7.06 1ubyA1 GLU 240 H 0.07 0.20 -0.38 -0.55 8.60 7.94 1ubyA1 GLU 240 HA -0.04 0.05 0.51 -0.75 4.29 4.06 1ubyA1 GLU 240 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 1ubyA1 GLU 240 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 1ubyA1 GLU 240 HG2 0.06 0.38 0.25 -0.04 2.34 2.99 1ubyA1 GLU 240 HG3 0.04 -0.07 0.11 -0.04 2.34 2.37 1ubyA1 ASN 241 H 0.02 0.37 -0.13 -0.55 8.53 8.24 1ubyA1 ASN 241 HA -0.02 0.00 0.32 -0.75 4.76 4.31 1ubyA1 ASN 241 HB2 0.01 0.00 0.20 -0.04 2.88 3.06 1ubyA1 ASN 241 HB3 0.04 0.46 0.26 -0.04 2.79 3.50 1ubyA1 ASN 241 HD21 0.02 -0.05 0.07 -0.04 7.03 7.03 1ubyA1 ASN 241 HD22 0.02 -0.08 0.10 -0.04 7.74 7.74 1ubyA1 ALA 242 H -0.03 0.35 -0.47 -0.55 8.40 7.70 1ubyA1 ALA 242 HA -0.05 0.06 0.49 -0.75 4.34 4.09 1ubyA1 ALA 242 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 1ubyA1 LYS 243 H -0.04 0.61 -0.02 -0.55 8.42 8.42 1ubyA1 LYS 243 HA -0.13 -0.07 0.28 -0.75 4.32 3.64 1ubyA1 LYS 243 HB2 -0.25 0.30 0.25 -0.04 1.87 2.13 1ubyA1 LYS 243 HB3 -0.16 0.05 0.16 -0.04 1.79 1.80 1ubyA1 LYS 243 HG2 -0.14 -0.04 0.01 -0.04 1.46 1.24 1ubyA1 LYS 243 HG3 -0.72 -0.06 0.06 -0.04 1.46 0.70 1ubyA1 LYS 243 HD2 -0.11 -0.00 -0.02 -0.04 1.69 1.52 1ubyA1 LYS 243 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.54 1ubyA1 LYS 243 HE2 -0.81 0.01 -0.02 -0.04 2.99 2.13 1ubyA1 LYS 243 HE3 -0.12 -0.00 -0.12 -0.04 2.99 2.71 1ubyA1 ALA 244 H -0.20 0.61 -0.44 -0.55 8.40 7.83 1ubyA1 ALA 244 HA -0.22 -0.03 0.15 -0.75 4.34 3.48 1ubyA1 ALA 244 HB3 -0.60 0.02 -0.00 -0.04 1.41 0.78 1ubyA1 ILE 245 H -0.30 0.45 -0.02 -0.55 8.25 7.83 1ubyA1 ILE 245 HA -0.20 0.02 0.59 -0.75 4.18 3.84 1ubyA1 ILE 245 HB -0.27 -0.03 -0.00 -0.04 1.89 1.54 1ubyA1 ILE 245 HG12 -1.12 -0.03 -0.03 -0.04 1.49 0.28 1ubyA1 ILE 245 HG13 -0.26 0.04 -0.06 -0.04 1.21 0.89 1ubyA1 ILE 245 HG23 -0.38 0.12 0.08 -0.04 0.93 0.71 1ubyA1 ILE 245 HD13 -0.05 -0.04 -0.23 -0.04 0.88 0.53 1ubyA1 LEU 246 H -0.08 0.84 -0.15 -0.55 8.37 8.44 1ubyA1 LEU 246 HA 0.01 -0.02 0.26 -0.75 4.35 3.85 1ubyA1 LEU 246 HB2 0.11 0.08 -0.09 -0.04 1.64 1.69 1ubyA1 LEU 246 HB3 0.16 -0.14 -0.18 -0.04 1.64 1.44 1ubyA1 LEU 246 HG 0.18 0.15 -0.03 -0.04 1.64 1.91 1ubyA1 LEU 246 HD13 0.24 0.03 -0.20 -0.04 0.93 0.96 1ubyA1 LEU 246 HD23 0.32 -0.01 -0.09 -0.04 0.89 1.07 1ubyA1 LEU 247 H -0.12 0.72 -0.19 -0.55 8.37 8.24 1ubyA1 LEU 247 HA -0.16 -0.05 0.46 -0.75 4.35 3.85 1ubyA1 LEU 247 HB2 -0.16 0.13 0.10 -0.04 1.64 1.66 1ubyA1 LEU 247 HB3 -0.22 -0.07 0.04 -0.04 1.64 1.35 1ubyA1 LEU 247 HG -0.17 0.41 0.11 -0.04 1.64 1.94 1ubyA1 LEU 247 HD13 -0.38 -0.02 -0.02 -0.04 0.93 0.46 1ubyA1 LEU 247 HD23 -0.25 -0.06 -0.14 -0.04 0.89 0.40 1ubyA1 GLU 248 H -0.11 0.47 -0.20 -0.55 8.60 8.22 1ubyA1 GLU 248 HA -0.04 0.00 0.42 -0.75 4.29 3.92 1ubyA1 GLU 248 HB2 -0.08 0.19 0.22 -0.04 2.09 2.38 1ubyA1 GLU 248 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.90 1ubyA1 GLU 248 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.28 1ubyA1 GLU 248 HG3 -0.05 0.00 0.00 -0.04 2.34 2.25 1ubyA1 MET 249 H -0.10 0.46 -0.13 -0.55 8.47 8.15 1ubyA1 MET 249 HA -0.04 0.03 0.37 -0.75 4.52 4.13 1ubyA1 MET 249 HB2 -0.10 0.13 0.14 -0.04 2.15 2.28 1ubyA1 MET 249 HB3 -0.46 0.02 0.14 -0.04 2.03 1.69 1ubyA1 MET 249 HG2 -0.20 -0.01 -0.10 -0.04 2.63 2.28 1ubyA1 MET 249 HG3 0.04 -0.03 -0.00 -0.04 2.56 2.53 1ubyA1 MET 249 HE3 0.18 0.10 -0.09 -0.04 2.10 2.24 1ubyA1 GLY 250 H -0.45 0.57 -0.00 -0.55 8.43 8.00 1ubyA1 GLY 250 HA2 -0.75 0.02 0.22 -0.51 4.01 2.98 1ubyA1 GLY 250 HA3 -0.31 0.01 0.29 -0.51 4.01 3.48 1ubyA1 GLU 251 H -0.11 0.35 -0.82 -0.55 8.60 7.48 1ubyA1 GLU 251 HA -0.04 0.03 0.60 -0.75 4.29 4.11 1ubyA1 GLU 251 HB2 -0.05 0.01 0.10 -0.04 2.09 2.11 1ubyA1 GLU 251 HB3 0.01 0.17 0.24 -0.04 1.99 2.36 1ubyA1 GLU 251 HG2 0.09 0.00 -0.22 -0.04 2.34 2.18 1ubyA1 GLU 251 HG3 -0.00 -0.09 0.01 -0.04 2.34 2.21 1ubyA1 TYR 252 H 0.10 0.76 0.13 -0.55 8.29 8.73 1ubyA1 TYR 252 HA 0.09 -0.07 0.31 -0.75 4.56 4.14 1ubyA1 TYR 252 HB2 -0.01 -0.03 0.11 -0.04 3.06 3.09 1ubyA1 TYR 252 HB3 -0.15 0.20 0.16 -0.04 2.98 3.15 1ubyA1 TYR 252 HD2 -0.21 0.01 -0.21 -0.04 7.15 6.70 1ubyA1 TYR 252 HE2 -0.23 0.08 0.02 -0.04 6.85 6.68 1ubyA1 PHE 253 H 0.10 0.34 -0.59 -0.55 8.34 7.64 1ubyA1 PHE 253 HA -0.11 0.11 0.38 -0.75 4.62 4.24 1ubyA1 PHE 253 HB2 -0.16 0.05 -0.07 -0.04 3.15 2.93 1ubyA1 PHE 253 HB3 -0.05 0.06 0.01 -0.04 3.06 3.03 1ubyA1 PHE 253 HD2 0.11 0.03 -0.20 -0.04 7.28 7.18 1ubyA1 PHE 253 HE2 0.10 0.02 -0.03 -0.04 7.38 7.42 1ubyA1 PHE 253 HZ 0.06 -0.03 -0.03 -0.04 7.32 7.28 1ubyA1 GLN 254 H 0.10 0.50 -0.17 -0.55 8.47 8.35 1ubyA1 GLN 254 HA 0.10 0.01 0.43 -0.75 4.36 4.14 1ubyA1 GLN 254 HB2 0.06 0.14 0.18 -0.04 2.15 2.50 1ubyA1 GLN 254 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1ubyA1 GLN 254 HG2 0.04 0.01 0.00 -0.04 2.40 2.40 1ubyA1 GLN 254 HG3 0.11 -0.05 -0.09 -0.04 2.39 2.32 1ubyA1 GLN 254 HE21 0.14 -0.01 -0.00 -0.04 6.97 7.06 1ubyA1 GLN 254 HE22 0.15 0.02 -0.02 -0.04 7.69 7.80 1ubyA1 ILE 255 H -0.15 0.58 -0.16 -0.55 8.25 7.96 1ubyA1 ILE 255 HA -0.19 -0.10 0.31 -0.75 4.18 3.45 1ubyA1 ILE 255 HB -0.52 0.16 0.15 -0.04 1.89 1.64 1ubyA1 ILE 255 HG12 -0.79 0.01 -0.05 -0.04 1.49 0.62 1ubyA1 ILE 255 HG13 -1.32 -0.09 -0.00 -0.04 1.21 -0.25 1ubyA1 ILE 255 HG23 -1.36 -0.02 -0.10 -0.04 0.93 -0.60 1ubyA1 ILE 255 HD13 0.04 0.11 -0.02 -0.04 0.88 0.97 1ubyA1 GLN 256 H -0.56 0.69 -0.15 -0.55 8.47 7.90 1ubyA1 GLN 256 HA -0.35 -0.06 0.26 -0.75 4.36 3.46 1ubyA1 GLN 256 HB2 -0.72 0.22 0.18 -0.04 2.15 1.79 1ubyA1 GLN 256 HB3 -0.43 0.03 0.05 -0.04 2.02 1.63 1ubyA1 GLN 256 HG2 -0.05 -0.06 0.03 -0.04 2.40 2.27 1ubyA1 GLN 256 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.30 1ubyA1 GLN 256 HE21 0.04 0.00 -0.12 -0.04 6.97 6.85 1ubyA1 GLN 256 HE22 -0.24 -0.04 -0.01 -0.04 7.69 7.37 1ubyA1 ASP 257 H -0.36 0.62 -0.06 -0.55 8.40 8.05 1ubyA1 ASP 257 HA -0.18 -0.01 0.38 -0.75 4.63 4.07 1ubyA1 ASP 257 HB2 -0.17 -0.02 0.12 -0.04 2.71 2.60 1ubyA1 ASP 257 HB3 -0.09 0.17 0.21 -0.04 2.70 2.95 1ubyA1 ASP 258 H -0.09 0.64 -0.24 -0.55 8.40 8.16 1ubyA1 ASP 258 HA 0.02 -0.05 0.34 -0.75 4.63 4.19 1ubyA1 ASP 258 HB2 0.01 0.30 0.32 -0.04 2.71 3.30 1ubyA1 ASP 258 HB3 0.10 -0.31 0.13 -0.04 2.70 2.57 1ubyA1 TYR 259 H -0.09 0.51 -0.08 -0.55 8.29 8.08 1ubyA1 TYR 259 HA -0.03 -0.10 0.38 -0.75 4.56 4.06 1ubyA1 TYR 259 HB2 -0.64 -0.10 0.01 -0.04 3.06 2.29 1ubyA1 TYR 259 HB3 -0.71 0.16 0.10 -0.04 2.98 2.49 1ubyA1 TYR 259 HD2 -0.50 -0.02 -0.08 -0.04 7.15 6.51 1ubyA1 TYR 259 HE2 -0.27 0.14 0.01 -0.04 6.85 6.69 1ubyA1 LEU 260 H -0.12 0.84 0.04 -0.55 8.37 8.58 1ubyA1 LEU 260 HA -0.28 -0.00 0.31 -0.75 4.35 3.62 1ubyA1 LEU 260 HB2 -0.11 0.06 0.11 -0.04 1.64 1.66 1ubyA1 LEU 260 HB3 -0.09 -0.07 -0.04 -0.04 1.64 1.40 1ubyA1 LEU 260 HG -0.09 0.17 -0.04 -0.04 1.64 1.64 1ubyA1 LEU 260 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1ubyA1 LEU 260 HD23 -0.04 -0.04 -0.11 -0.04 0.89 0.66 1ubyA1 ASP 261 H -0.08 0.63 -0.20 -0.55 8.40 8.21 1ubyA1 ASP 261 HA -0.06 0.03 0.26 -0.75 4.63 4.10 1ubyA1 ASP 261 HB2 -0.02 0.13 0.09 -0.04 2.71 2.86 1ubyA1 ASP 261 HB3 -0.01 0.05 0.12 -0.04 2.70 2.82 1ubyA1 CYS 262 H -0.07 0.20 -0.22 -0.55 8.50 7.86 1ubyA1 CYS 262 HA -0.20 0.10 0.65 -0.75 4.58 4.38 1ubyA1 CYS 262 HB2 -0.04 -0.10 0.07 -0.04 2.97 2.86 1ubyA1 CYS 262 HB3 -0.04 0.00 0.19 -0.04 2.97 3.08 1ubyA1 PHE 263 H -0.09 0.43 0.14 -0.55 8.34 8.26 1ubyA1 PHE 263 HA -0.16 0.25 1.10 -0.75 4.62 5.05 1ubyA1 PHE 263 HB2 -1.14 0.06 0.12 -0.04 3.15 2.15 1ubyA1 PHE 263 HB3 -0.24 -0.05 0.25 -0.04 3.06 2.98 1ubyA1 PHE 263 HD2 -0.10 0.10 0.08 -0.04 7.28 7.31 1ubyA1 PHE 263 HE2 0.07 -0.04 -0.02 -0.04 7.38 7.35 1ubyA1 PHE 263 HZ 0.24 -0.08 -0.07 -0.04 7.32 7.38 1ubyA1 GLY 264 H -0.17 0.54 -0.22 -0.55 8.43 8.04 1ubyA1 GLY 264 HA2 -0.08 0.14 1.02 -0.51 4.01 4.57 1ubyA1 GLY 264 HA3 -0.13 -0.04 0.33 -0.51 4.01 3.67 1ubyA1 ASP 265 H -0.02 0.05 0.09 -0.55 8.40 7.97 1ubyA1 ASP 265 HA -0.03 0.10 0.23 -0.75 4.63 4.17 1ubyA1 ASP 265 HB2 -0.03 0.31 0.15 -0.04 2.71 3.09 1ubyA1 ASP 265 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.60 1ubyA1 PRO 266 HA 0.00 0.00 0.56 -0.51 4.44 4.50 1ubyA1 PRO 266 HB2 0.02 0.01 0.19 -0.04 2.28 2.46 1ubyA1 PRO 266 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1ubyA1 PRO 266 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 1ubyA1 PRO 266 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1ubyA1 PRO 266 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1ubyA1 PRO 266 HD3 -0.00 0.19 0.06 -0.04 3.65 3.86 1ubyA1 ALA 267 H 0.00 0.20 0.31 -0.55 8.40 8.37 1ubyA1 ALA 267 HA 0.01 -0.00 0.30 -0.75 4.34 3.89 1ubyA1 ALA 267 HB3 0.01 0.04 0.22 -0.04 1.41 1.64 1ubyA1 LEU 268 H -0.00 0.73 -0.01 -0.55 8.37 8.54 1ubyA1 LEU 268 HA -0.00 -0.12 0.19 -0.75 4.35 3.65 1ubyA1 LEU 268 HB2 -0.02 0.22 0.21 -0.04 1.64 2.01 1ubyA1 LEU 268 HB3 -0.02 0.07 -0.13 -0.04 1.64 1.52 1ubyA1 LEU 268 HG -0.04 0.14 -0.25 -0.04 1.64 1.45 1ubyA1 LEU 268 HD13 -0.03 -0.03 -0.16 -0.04 0.93 0.68 1ubyA1 LEU 268 HD23 -0.02 -0.13 -0.26 -0.04 0.89 0.44 1ubyA1 THR 269 H 0.00 0.05 0.08 -0.55 8.28 7.87 1ubyA1 THR 269 HA 0.01 -0.01 0.34 -0.75 4.39 3.97 1ubyA1 THR 269 HB 0.02 0.01 0.11 -0.04 4.32 4.42 1ubyA1 THR 269 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 1ubyA1 GLY 270 H 0.00 0.11 0.21 -0.55 8.43 8.21 1ubyA1 GLY 270 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 1ubyA1 GLY 270 HA3 0.01 0.00 0.58 -0.51 4.01 4.09 1ubyA1 ALA 271 H 0.00 0.06 0.13 -0.55 8.40 8.04 1ubyA1 ALA 271 HA -0.00 -0.06 0.36 -0.75 4.34 3.88 1ubyA1 ALA 271 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1ubyA1 VAL 272 H -0.01 0.09 0.17 -0.55 8.24 7.93 1ubyA1 VAL 272 HA -0.03 0.20 0.62 -0.75 4.13 4.17 1ubyA1 VAL 272 HB -0.02 0.06 0.05 -0.04 2.12 2.16 1ubyA1 VAL 272 HG13 -0.01 0.03 0.09 -0.04 0.97 1.04 1ubyA1 VAL 272 HG23 -0.03 -0.00 0.18 -0.04 0.95 1.06 1ubyA1 GLY 273 H -0.01 -0.17 -0.66 -0.55 8.43 7.05 1ubyA1 GLY 273 HA2 -0.03 0.06 0.38 -0.51 4.01 3.92 1ubyA1 GLY 273 HA3 -0.02 -0.09 0.33 -0.51 4.01 3.72 1ubyA1 THR 274 H -0.02 0.12 0.12 -0.55 8.28 7.95 1ubyA1 THR 274 HA -0.03 0.09 0.32 -0.75 4.39 4.02 1ubyA1 THR 274 HB -0.05 0.31 -0.60 -0.04 4.32 3.94 1ubyA1 THR 274 HG23 -0.05 -0.09 -0.24 -0.04 1.22 0.80 1ubyA1 ASP 275 H -0.02 0.18 0.05 -0.55 8.40 8.07 1ubyA1 ASP 275 HA -0.04 -0.05 0.36 -0.75 4.63 4.15 1ubyA1 ASP 275 HB2 -0.01 0.33 0.28 -0.04 2.71 3.27 1ubyA1 ASP 275 HB3 0.01 0.01 -0.02 -0.04 2.70 2.66 1ubyA1 ILE 276 H -0.07 0.19 0.11 -0.55 8.25 7.92 1ubyA1 ILE 276 HA -0.09 0.29 0.83 -0.75 4.18 4.46 1ubyA1 ILE 276 HB 0.04 0.03 0.11 -0.04 1.89 2.04 1ubyA1 ILE 276 HG12 -0.65 -0.03 0.09 -0.04 1.49 0.86 1ubyA1 ILE 276 HG13 -0.24 0.00 0.06 -0.04 1.21 0.99 1ubyA1 ILE 276 HG23 -0.05 -0.01 0.04 -0.04 0.93 0.87 1ubyA1 ILE 276 HD13 -0.16 0.01 -0.06 -0.04 0.88 0.63 1ubyA1 GLN 277 H -0.10 -0.03 -0.23 -0.55 8.47 7.56 1ubyA1 GLN 277 HA -0.14 0.06 0.06 -0.75 4.36 3.59 1ubyA1 GLN 277 HB2 -0.06 -0.01 -0.24 -0.04 2.15 1.79 1ubyA1 GLN 277 HB3 -0.06 -0.05 -0.04 -0.04 2.02 1.83 1ubyA1 GLN 277 HG2 -0.02 0.00 -0.16 -0.04 2.40 2.17 1ubyA1 GLN 277 HG3 -0.03 0.09 -0.70 -0.04 2.39 1.71 1ubyA1 GLN 277 HE21 -0.00 0.06 -0.07 -0.04 6.97 6.92 1ubyA1 GLN 277 HE22 -0.00 -0.00 -0.27 -0.04 7.69 7.37 1ubyA1 ASP 278 H -0.05 0.06 -0.46 -0.55 8.40 7.39 1ubyA1 ASP 278 HA 0.00 0.18 0.62 -0.75 4.63 4.68 1ubyA1 ASP 278 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 1ubyA1 ASP 278 HB3 0.04 0.05 0.00 -0.04 2.70 2.76 1ubyA1 ASN 279 H 0.07 0.24 0.02 -0.55 8.53 8.32 1ubyA1 ASN 279 HA 0.24 0.01 0.34 -0.75 4.76 4.60 1ubyA1 ASN 279 HB2 0.17 0.01 0.06 -0.04 2.88 3.08 1ubyA1 ASN 279 HB3 0.20 0.05 0.03 -0.04 2.79 3.04 1ubyA1 ASN 279 HD21 0.29 0.38 0.17 -0.04 7.03 7.83 1ubyA1 ASN 279 HD22 0.31 0.03 0.04 -0.04 7.74 8.08 1ubyA1 LYS 280 H 0.16 1.09 0.13 -0.55 8.42 9.25 1ubyA1 LYS 280 HA 0.13 0.09 0.41 -0.75 4.32 4.20 1ubyA1 LYS 280 HB2 0.10 -0.04 -0.14 -0.04 1.87 1.75 1ubyA1 LYS 280 HB3 0.09 -0.01 -0.03 -0.04 1.79 1.79 1ubyA1 LYS 280 HG2 0.06 0.43 0.30 -0.04 1.46 2.21 1ubyA1 LYS 280 HG3 0.17 -0.18 0.11 -0.04 1.46 1.52 1ubyA1 LYS 280 HD2 0.09 -0.08 -0.09 -0.04 1.69 1.57 1ubyA1 LYS 280 HD3 0.06 -0.00 -0.01 -0.04 1.68 1.69 1ubyA1 LYS 280 HE2 0.03 0.05 -0.71 -0.04 2.99 2.32 1ubyA1 LYS 280 HE3 0.07 -0.07 -0.12 -0.04 2.99 2.83 1ubyA1 CYS 281 H -0.09 0.21 0.11 -0.55 8.50 8.18 1ubyA1 CYS 281 HA -0.34 0.06 0.49 -0.75 4.58 4.03 1ubyA1 CYS 281 HB2 -0.93 0.11 0.09 -0.04 2.97 2.20 1ubyA1 CYS 281 HB3 -0.17 -0.03 0.19 -0.04 2.97 2.92 1ubyA1 SER 282 H 0.09 0.30 0.31 -0.55 8.46 8.61 1ubyA1 SER 282 HA 0.08 0.19 0.71 -0.75 4.49 4.72 1ubyA1 SER 282 HB2 0.11 0.10 -0.01 -0.04 3.95 4.11 1ubyA1 SER 282 HB3 0.16 0.16 0.10 -0.04 3.93 4.30 1ubyA1 TRP 283 H -0.06 0.22 0.11 -0.55 7.97 7.70 1ubyA1 TRP 283 HA -0.88 0.08 0.33 -0.75 4.62 3.40 1ubyA1 TRP 283 HB2 -0.33 0.05 0.09 -0.04 3.23 3.01 1ubyA1 TRP 283 HB3 -0.23 0.01 0.04 -0.04 3.23 3.01 1ubyA1 TRP 283 HD1 -0.08 -0.00 -0.02 -0.04 7.22 7.07 1ubyA1 TRP 283 HE1 -0.21 0.02 -0.04 -0.04 10.20 9.93 1ubyA1 TRP 283 HE3 -0.15 -0.02 -0.20 -0.04 7.59 7.17 1ubyA1 TRP 283 HZ2 -0.23 0.03 -0.04 -0.04 7.44 7.15 1ubyA1 TRP 283 HZ3 -0.06 0.03 -0.14 -0.04 7.13 6.92 1ubyA1 TRP 283 HH2 -0.05 0.11 -0.23 -0.04 7.19 6.97 1ubyA1 LEU 284 H 0.03 0.14 -0.13 -0.55 8.37 7.86 1ubyA1 LEU 284 HA -0.40 0.09 0.37 -0.75 4.35 3.66 1ubyA1 LEU 284 HB2 -0.25 -0.01 0.02 -0.04 1.64 1.35 1ubyA1 LEU 284 HB3 -1.06 0.03 -0.04 -0.04 1.64 0.54 1ubyA1 LEU 284 HG 0.18 -0.10 -0.04 -0.04 1.64 1.64 1ubyA1 LEU 284 HD13 0.18 0.02 -0.00 -0.04 0.93 1.09 1ubyA1 LEU 284 HD23 0.21 0.01 -0.04 -0.04 0.89 1.03 1ubyA1 VAL 285 H -0.08 0.11 -0.27 -0.55 8.24 7.45 1ubyA1 VAL 285 HA 0.06 0.05 0.40 -0.75 4.13 3.89 1ubyA1 VAL 285 HB 0.01 0.15 0.19 -0.04 2.12 2.43 1ubyA1 VAL 285 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.86 1ubyA1 VAL 285 HG23 0.17 0.03 0.07 -0.04 0.95 1.17 1ubyA1 VAL 286 H -0.22 0.33 -0.18 -0.55 8.24 7.63 1ubyA1 VAL 286 HA -0.11 0.11 0.27 -0.75 4.13 3.64 1ubyA1 VAL 286 HB -0.48 0.11 0.08 -0.04 2.12 1.79 1ubyA1 VAL 286 HG13 -0.14 -0.02 -0.31 -0.04 0.97 0.46 1ubyA1 VAL 286 HG23 -0.14 0.07 -0.12 -0.04 0.95 0.72 1ubyA1 GLN 287 H -0.64 0.71 -0.10 -0.55 8.47 7.90 1ubyA1 GLN 287 HA -0.49 0.00 0.43 -0.75 4.36 3.55 1ubyA1 GLN 287 HB2 -1.46 0.20 0.08 -0.04 2.15 0.93 1ubyA1 GLN 287 HB3 -0.71 0.00 -0.03 -0.04 2.02 1.24 1ubyA1 GLN 287 HG2 -2.15 -0.04 -0.05 -0.04 2.40 0.12 1ubyA1 GLN 287 HG3 -0.58 0.00 0.03 -0.04 2.39 1.80 1ubyA1 GLN 287 HE21 -0.14 -0.03 -0.01 -0.04 6.97 6.75 1ubyA1 GLN 287 HE22 -0.18 0.02 0.01 -0.04 7.69 7.50 1ubyA1 CYS 288 H -0.26 0.42 -0.51 -0.55 8.50 7.60 1ubyA1 CYS 288 HA -0.07 0.01 0.45 -0.75 4.58 4.22 1ubyA1 CYS 288 HB2 -0.04 0.29 0.26 -0.04 2.97 3.44 1ubyA1 CYS 288 HB3 -0.00 -0.00 0.28 -0.04 2.97 3.20 1ubyA1 LEU 289 H -0.09 0.62 0.16 -0.55 8.37 8.51 1ubyA1 LEU 289 HA -0.05 -0.07 0.33 -0.75 4.35 3.80 1ubyA1 LEU 289 HB2 -0.08 0.11 0.10 -0.04 1.64 1.73 1ubyA1 LEU 289 HB3 -0.06 -0.01 0.11 -0.04 1.64 1.65 1ubyA1 LEU 289 HG -0.09 -0.08 0.07 -0.04 1.64 1.50 1ubyA1 LEU 289 HD13 -0.10 0.03 -0.07 -0.04 0.93 0.76 1ubyA1 LEU 289 HD23 -0.09 -0.01 0.04 -0.04 0.89 0.79 1ubyA1 GLN 290 H -0.11 0.13 -1.16 -0.55 8.47 6.79 1ubyA1 GLN 290 HA -0.05 0.14 0.92 -0.75 4.36 4.61 1ubyA1 GLN 290 HB2 -0.12 0.12 0.04 -0.04 2.15 2.15 1ubyA1 GLN 290 HB3 -0.06 -0.06 0.05 -0.04 2.02 1.90 1ubyA1 GLN 290 HG2 -0.05 -0.07 0.01 -0.04 2.40 2.24 1ubyA1 GLN 290 HG3 -0.10 0.15 -0.11 -0.04 2.39 2.30 1ubyA1 GLN 290 HE21 -0.10 -0.07 -0.06 -0.04 6.97 6.69 1ubyA1 GLN 290 HE22 -0.08 -0.08 -0.06 -0.04 7.69 7.42 1ubyA1 ARG 291 H -0.07 0.56 0.17 -0.55 8.46 8.57 1ubyA1 ARG 291 HA -0.03 0.05 0.64 -0.75 4.34 4.24 1ubyA1 ARG 291 HB2 -0.06 0.14 0.32 -0.04 1.90 2.26 1ubyA1 ARG 291 HB3 -0.02 -0.07 0.12 -0.04 1.80 1.79 1ubyA1 ARG 291 HG2 -0.03 0.02 0.07 -0.04 1.67 1.69 1ubyA1 ARG 291 HG3 -0.04 -0.04 0.05 -0.04 1.67 1.59 1ubyA1 ARG 291 HD2 -0.14 0.70 0.20 -0.04 3.22 3.95 1ubyA1 ARG 291 HD3 -0.09 -0.10 -0.02 -0.04 3.22 2.97 1ubyA1 VAL 292 H -0.03 0.18 -0.19 -0.55 8.24 7.65 1ubyA1 VAL 292 HA -0.01 0.02 0.38 -0.75 4.13 3.77 1ubyA1 VAL 292 HB -0.03 0.02 -0.10 -0.04 2.12 1.98 1ubyA1 VAL 292 HG13 -0.03 0.03 -0.30 -0.04 0.97 0.62 1ubyA1 VAL 292 HG23 -0.02 -0.02 -0.08 -0.04 0.95 0.79 1ubyA1 THR 293 H -0.01 -0.03 0.17 -0.55 8.28 7.86 1ubyA1 THR 293 HA -0.01 0.28 0.70 -0.75 4.39 4.60 1ubyA1 THR 293 HB -0.01 0.02 0.20 -0.04 4.32 4.50 1ubyA1 THR 293 HG23 -0.00 0.06 0.03 -0.04 1.22 1.26 1ubyA1 PRO 294 HA -0.02 0.16 0.48 -0.51 4.44 4.55 1ubyA1 PRO 294 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1ubyA1 PRO 294 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 1ubyA1 PRO 294 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.97 1ubyA1 PRO 294 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 1ubyA1 PRO 294 HD2 -0.01 -0.04 0.21 -0.04 3.68 3.80 1ubyA1 PRO 294 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 1ubyA1 GLU 295 H -0.01 0.10 -0.17 -0.55 8.60 7.97 1ubyA1 GLU 295 HA -0.01 0.17 0.48 -0.75 4.29 4.17 1ubyA1 GLU 295 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.11 1ubyA1 GLU 295 HB3 -0.01 0.07 0.06 -0.04 1.99 2.07 1ubyA1 GLU 295 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 1ubyA1 GLU 295 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1ubyA1 GLN 296 H -0.01 0.06 -0.07 -0.55 8.47 7.91 1ubyA1 GLN 296 HA -0.01 0.04 0.22 -0.75 4.36 3.86 1ubyA1 GLN 296 HB2 -0.01 -0.08 0.10 -0.04 2.15 2.11 1ubyA1 GLN 296 HB3 -0.00 0.08 0.04 -0.04 2.02 2.09 1ubyA1 GLN 296 HG2 -0.00 0.06 0.03 -0.04 2.40 2.45 1ubyA1 GLN 296 HG3 -0.00 -0.11 0.10 -0.04 2.39 2.33 1ubyA1 GLN 296 HE21 0.01 0.16 -0.04 -0.04 6.97 7.06 1ubyA1 GLN 296 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1ubyA1 ARG 297 H -0.02 0.31 -0.60 -0.55 8.46 7.59 1ubyA1 ARG 297 HA -0.04 0.02 0.36 -0.75 4.34 3.92 1ubyA1 ARG 297 HB2 -0.04 0.05 0.05 -0.04 1.90 1.91 1ubyA1 ARG 297 HB3 -0.03 0.04 0.12 -0.04 1.80 1.89 1ubyA1 ARG 297 HG2 -0.04 0.01 -0.04 -0.04 1.67 1.55 1ubyA1 ARG 297 HG3 -0.05 0.01 -0.61 -0.04 1.67 0.99 1ubyA1 ARG 297 HD2 -0.08 -0.08 -0.04 -0.04 3.22 2.97 1ubyA1 ARG 297 HD3 -0.06 0.06 -0.00 -0.04 3.22 3.18 1ubyA1 GLN 298 H -0.03 0.50 0.02 -0.55 8.47 8.41 1ubyA1 GLN 298 HA -0.04 -0.00 0.44 -0.75 4.36 4.01 1ubyA1 GLN 298 HB2 -0.02 0.19 0.22 -0.04 2.15 2.50 1ubyA1 GLN 298 HB3 -0.02 -0.04 -0.05 -0.04 2.02 1.87 1ubyA1 GLN 298 HG2 -0.03 -0.00 0.06 -0.04 2.40 2.39 1ubyA1 GLN 298 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 1ubyA1 GLN 298 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1ubyA1 GLN 298 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 1ubyA1 LEU 299 H -0.02 0.30 -0.60 -0.55 8.37 7.51 1ubyA1 LEU 299 HA -0.02 -0.01 0.34 -0.75 4.35 3.91 1ubyA1 LEU 299 HB2 -0.02 -0.10 -0.05 -0.04 1.64 1.44 1ubyA1 LEU 299 HB3 -0.02 0.19 0.14 -0.04 1.64 1.91 1ubyA1 LEU 299 HG -0.01 -0.03 -0.03 -0.04 1.64 1.52 1ubyA1 LEU 299 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1ubyA1 LEU 299 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.64 1ubyA1 LEU 300 H -0.03 0.55 -0.00 -0.55 8.37 8.35 1ubyA1 LEU 300 HA 0.00 -0.05 0.30 -0.75 4.35 3.85 1ubyA1 LEU 300 HB2 -0.06 0.13 0.22 -0.04 1.64 1.88 1ubyA1 LEU 300 HB3 -0.12 -0.00 -0.07 -0.04 1.64 1.41 1ubyA1 LEU 300 HG -0.02 -0.02 0.02 -0.04 1.64 1.58 1ubyA1 LEU 300 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1ubyA1 LEU 300 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.81 1ubyA1 GLU 301 H -0.06 0.88 0.01 -0.55 8.60 8.89 1ubyA1 GLU 301 HA -0.08 -0.07 0.24 -0.75 4.29 3.64 1ubyA1 GLU 301 HB2 -0.06 0.12 0.08 -0.04 2.09 2.19 1ubyA1 GLU 301 HB3 -0.04 0.04 0.07 -0.04 1.99 2.02 1ubyA1 GLU 301 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.24 1ubyA1 GLU 301 HG3 -0.07 -0.03 0.11 -0.04 2.34 2.31 1ubyA1 ASP 302 H -0.01 0.38 -0.78 -0.55 8.40 7.44 1ubyA1 ASP 302 HA -0.00 0.08 0.75 -0.75 4.63 4.70 1ubyA1 ASP 302 HB2 -0.01 0.02 0.23 -0.04 2.71 2.91 1ubyA1 ASP 302 HB3 -0.01 -0.08 0.08 -0.04 2.70 2.65 1ubyA1 ASN 303 H 0.00 0.20 0.19 -0.55 8.53 8.37 1ubyA1 ASN 303 HA -0.00 -0.03 0.34 -0.75 4.76 4.31 1ubyA1 ASN 303 HB2 -0.00 0.04 0.02 -0.04 2.88 2.90 1ubyA1 ASN 303 HB3 -0.02 -0.15 0.12 -0.04 2.79 2.70 1ubyA1 ASN 303 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 1ubyA1 ASN 303 HD22 -0.02 -0.13 0.10 -0.04 7.74 7.64 1ubyA1 TYR 304 H 0.12 0.54 -0.41 -0.55 8.29 7.99 1ubyA1 TYR 304 HA -0.03 -0.07 0.51 -0.75 4.56 4.21 1ubyA1 TYR 304 HB2 -0.04 -0.01 -0.00 -0.04 3.06 2.97 1ubyA1 TYR 304 HB3 -0.04 0.06 -0.15 -0.04 2.98 2.81 1ubyA1 TYR 304 HD2 -0.00 0.01 -0.08 -0.04 7.15 7.03 1ubyA1 TYR 304 HE2 0.20 -0.07 -0.11 -0.04 6.85 6.83 1ubyA1 GLY 305 H -0.83 0.21 0.14 -0.55 8.43 7.40 1ubyA1 GLY 305 HA2 -0.23 0.13 -0.07 -0.51 4.01 3.34 1ubyA1 GLY 305 HA3 -0.01 -0.05 0.39 -0.51 4.01 3.84 1ubyA1 ARG 306 H -0.16 0.05 -0.13 -0.55 8.46 7.67 1ubyA1 ARG 306 HA -0.04 0.16 0.92 -0.75 4.34 4.63 1ubyA1 ARG 306 HB2 -0.05 0.47 0.04 -0.04 1.90 2.32 1ubyA1 ARG 306 HB3 -0.04 -0.24 -0.01 -0.04 1.80 1.47 1ubyA1 ARG 306 HG2 -0.01 0.31 -0.35 -0.04 1.67 1.58 1ubyA1 ARG 306 HG3 -0.01 -0.09 -0.09 -0.04 1.67 1.43 1ubyA1 ARG 306 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1ubyA1 ARG 306 HD3 -0.02 -0.15 -0.02 -0.04 3.22 2.99 1ubyA1 LYS 307 H -0.03 0.27 0.07 -0.55 8.42 8.18 1ubyA1 LYS 307 HA -0.05 0.07 0.60 -0.75 4.32 4.19 1ubyA1 LYS 307 HB2 -0.02 0.07 0.15 -0.04 1.87 2.03 1ubyA1 LYS 307 HB3 -0.02 -0.00 0.27 -0.04 1.79 1.99 1ubyA1 LYS 307 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 1ubyA1 LYS 307 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.29 1ubyA1 LYS 307 HD2 -0.01 0.08 -0.01 -0.04 1.69 1.70 1ubyA1 LYS 307 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 1ubyA1 LYS 307 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1ubyA1 LYS 307 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.99 1ubyA1 GLU 308 H -0.05 0.47 -0.58 -0.55 8.60 7.90 1ubyA1 GLU 308 HA -0.03 0.25 0.83 -0.75 4.29 4.59 1ubyA1 GLU 308 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.09 1ubyA1 GLU 308 HB3 -0.02 -0.07 0.06 -0.04 1.99 1.92 1ubyA1 GLU 308 HG2 -0.02 0.08 -0.04 -0.04 2.34 2.32 1ubyA1 GLU 308 HG3 -0.02 -0.04 -0.45 -0.04 2.34 1.78 1ubyA1 PRO 309 HA -0.04 0.08 0.33 -0.51 4.44 4.30 1ubyA1 PRO 309 HB2 -0.03 0.05 -0.03 -0.04 2.28 2.23 1ubyA1 PRO 309 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 1ubyA1 PRO 309 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 1ubyA1 PRO 309 HG3 -0.02 0.10 0.07 -0.04 2.03 2.14 1ubyA1 PRO 309 HD2 -0.02 0.16 0.26 -0.04 3.68 4.04 1ubyA1 PRO 309 HD3 -0.03 0.21 0.03 -0.04 3.65 3.82 1ubyA1 GLU 310 H -0.03 0.07 -0.45 -0.55 8.60 7.65 1ubyA1 GLU 310 HA -0.03 0.10 0.45 -0.75 4.29 4.05 1ubyA1 GLU 310 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 1ubyA1 GLU 310 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 1ubyA1 GLU 310 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 1ubyA1 GLU 310 HG3 -0.02 0.03 -0.00 -0.04 2.34 2.31 1ubyA1 LYS 311 H -0.03 0.16 0.02 -0.55 8.42 8.02 1ubyA1 LYS 311 HA -0.03 -0.00 0.46 -0.75 4.32 3.98 1ubyA1 LYS 311 HB2 -0.05 0.07 0.18 -0.04 1.87 2.03 1ubyA1 LYS 311 HB3 -0.03 0.13 0.21 -0.04 1.79 2.05 1ubyA1 LYS 311 HG2 -0.03 -0.17 0.13 -0.04 1.46 1.35 1ubyA1 LYS 311 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.46 1ubyA1 LYS 311 HD2 -0.02 0.06 0.10 -0.04 1.69 1.79 1ubyA1 LYS 311 HD3 -0.02 -0.07 0.04 -0.04 1.68 1.59 1ubyA1 LYS 311 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 1ubyA1 LYS 311 HE3 -0.01 0.11 -0.04 -0.04 2.99 3.01 1ubyA1 VAL 312 H -0.06 0.43 -0.15 -0.55 8.24 7.91 1ubyA1 VAL 312 HA -0.10 -0.00 0.30 -0.75 4.13 3.57 1ubyA1 VAL 312 HB -0.06 0.05 -0.01 -0.04 2.12 2.06 1ubyA1 VAL 312 HG13 -0.07 0.00 -0.23 -0.04 0.97 0.63 1ubyA1 VAL 312 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.81 1ubyA1 ALA 313 H -0.05 0.45 -0.24 -0.55 8.40 8.01 1ubyA1 ALA 313 HA -0.07 0.02 0.45 -0.75 4.34 4.00 1ubyA1 ALA 313 HB3 -0.04 0.03 0.13 -0.04 1.41 1.48 1ubyA1 LYS 314 H -0.05 0.52 -0.07 -0.55 8.42 8.27 1ubyA1 LYS 314 HA -0.04 -0.02 0.45 -0.75 4.32 3.95 1ubyA1 LYS 314 HB2 -0.04 0.08 0.20 -0.04 1.87 2.08 1ubyA1 LYS 314 HB3 -0.04 0.03 0.13 -0.04 1.79 1.87 1ubyA1 LYS 314 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.40 1ubyA1 LYS 314 HG3 -0.03 -0.04 -0.05 -0.04 1.46 1.30 1ubyA1 LYS 314 HD2 -0.02 -0.05 0.07 -0.04 1.69 1.65 1ubyA1 LYS 314 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1ubyA1 LYS 314 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1ubyA1 LYS 314 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1ubyA1 VAL 315 H -0.08 0.76 -0.03 -0.55 8.24 8.34 1ubyA1 VAL 315 HA -0.15 -0.04 0.27 -0.75 4.13 3.46 1ubyA1 VAL 315 HB -0.17 0.21 0.12 -0.04 2.12 2.24 1ubyA1 VAL 315 HG13 -0.20 -0.03 -0.08 -0.04 0.97 0.61 1ubyA1 VAL 315 HG23 -0.08 0.15 -0.17 -0.04 0.95 0.81 1ubyA1 LYS 316 H -0.16 0.51 -0.31 -0.55 8.42 7.91 1ubyA1 LYS 316 HA -0.24 -0.04 0.43 -0.75 4.32 3.72 1ubyA1 LYS 316 HB2 -0.10 0.09 0.13 -0.04 1.87 1.95 1ubyA1 LYS 316 HB3 -0.15 -0.04 0.07 -0.04 1.79 1.63 1ubyA1 LYS 316 HG2 -0.13 0.44 0.13 -0.04 1.46 1.86 1ubyA1 LYS 316 HG3 -0.16 0.00 0.02 -0.04 1.46 1.29 1ubyA1 LYS 316 HD2 -0.27 -0.05 -0.18 -0.04 1.69 1.14 1ubyA1 LYS 316 HD3 -0.24 -0.12 -0.10 -0.04 1.68 1.18 1ubyA1 LYS 316 HE2 -0.11 -0.02 -0.01 -0.04 2.99 2.81 1ubyA1 LYS 316 HE3 -0.08 0.05 -0.01 -0.04 2.99 2.91 1ubyA1 GLU 317 H -0.07 0.69 -0.00 -0.55 8.60 8.68 1ubyA1 GLU 317 HA 0.02 -0.04 0.37 -0.75 4.29 3.89 1ubyA1 GLU 317 HB2 -0.02 0.01 0.16 -0.04 2.09 2.20 1ubyA1 GLU 317 HB3 -0.03 0.32 0.33 -0.04 1.99 2.57 1ubyA1 GLU 317 HG2 0.00 -0.02 -0.14 -0.04 2.34 2.14 1ubyA1 GLU 317 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1ubyA1 LEU 318 H -0.07 0.64 -0.31 -0.55 8.37 8.08 1ubyA1 LEU 318 HA 0.02 -0.03 0.27 -0.75 4.35 3.86 1ubyA1 LEU 318 HB2 -0.09 0.09 0.04 -0.04 1.64 1.64 1ubyA1 LEU 318 HB3 -0.09 0.05 0.09 -0.04 1.64 1.66 1ubyA1 LEU 318 HG -0.01 -0.04 -0.01 -0.04 1.64 1.54 1ubyA1 LEU 318 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.82 1ubyA1 LEU 318 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 1ubyA1 TYR 319 H -0.05 0.44 -0.02 -0.55 8.29 8.11 1ubyA1 TYR 319 HA 0.08 0.01 0.30 -0.75 4.56 4.20 1ubyA1 TYR 319 HB2 0.30 0.14 0.17 -0.04 3.06 3.64 1ubyA1 TYR 319 HB3 0.37 -0.13 0.03 -0.04 2.98 3.21 1ubyA1 TYR 319 HD2 0.08 -0.01 -0.03 -0.04 7.15 7.15 1ubyA1 TYR 319 HE2 0.06 -0.00 -0.07 -0.04 6.85 6.79 1ubyA1 GLU 320 H 0.24 0.65 -0.01 -0.55 8.60 8.93 1ubyA1 GLU 320 HA 0.16 -0.13 0.69 -0.75 4.29 4.25 1ubyA1 GLU 320 HB2 0.12 0.09 0.09 -0.04 2.09 2.36 1ubyA1 GLU 320 HB3 0.15 -0.05 0.15 -0.04 1.99 2.20 1ubyA1 GLU 320 HG2 0.48 -0.10 0.04 -0.04 2.34 2.73 1ubyA1 GLU 320 HG3 0.17 0.12 -0.02 -0.04 2.34 2.57 1ubyA1 ALA 321 H 0.10 0.96 0.05 -0.55 8.40 8.97 1ubyA1 ALA 321 HA 0.05 -0.07 0.38 -0.75 4.34 3.95 1ubyA1 ALA 321 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 1ubyA1 VAL 322 H 0.11 0.36 -0.24 -0.55 8.24 7.91 1ubyA1 VAL 322 HA 0.03 0.15 0.86 -0.75 4.13 4.43 1ubyA1 VAL 322 HB 0.07 -0.04 -0.02 -0.04 2.12 2.08 1ubyA1 VAL 322 HG13 0.01 -0.00 0.01 -0.04 0.97 0.94 1ubyA1 VAL 322 HG23 0.07 0.17 -0.12 -0.04 0.95 1.03 1ubyA1 GLY 323 H 0.08 0.15 -0.26 -0.55 8.43 7.85 1ubyA1 GLY 323 HA2 0.04 -0.04 0.45 -0.51 4.01 3.95 1ubyA1 GLY 323 HA3 0.03 0.13 0.67 -0.51 4.01 4.33 1ubyA1 MET 324 H 0.04 0.61 0.22 -0.55 8.47 8.79 1ubyA1 MET 324 HA -0.03 0.10 0.39 -0.75 4.52 4.23 1ubyA1 MET 324 HB2 0.04 0.11 0.10 -0.04 2.15 2.36 1ubyA1 MET 324 HB3 -0.23 0.01 -0.16 -0.04 2.03 1.61 1ubyA1 MET 324 HG2 -0.28 -0.03 -0.00 -0.04 2.63 2.28 1ubyA1 MET 324 HG3 -0.04 -0.05 -0.02 -0.04 2.56 2.41 1ubyA1 MET 324 HE3 -0.17 0.04 -0.11 -0.04 2.10 1.82 1ubyA1 ARG 325 H -0.10 0.09 -0.13 -0.55 8.46 7.77 1ubyA1 ARG 325 HA -0.10 0.12 0.41 -0.75 4.34 4.02 1ubyA1 ARG 325 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 1ubyA1 ARG 325 HB3 0.02 0.07 0.04 -0.04 1.80 1.90 1ubyA1 ARG 325 HG2 -0.39 -0.02 0.06 -0.04 1.67 1.28 1ubyA1 ARG 325 HG3 0.03 -0.00 0.09 -0.04 1.67 1.75 1ubyA1 ARG 325 HD2 0.10 -0.00 0.04 -0.04 3.22 3.32 1ubyA1 ARG 325 HD3 0.08 0.03 0.04 -0.04 3.22 3.33 1ubyA1 ALA 326 H 0.02 0.20 -0.15 -0.55 8.40 7.92 1ubyA1 ALA 326 HA 0.02 0.06 0.44 -0.75 4.34 4.11 1ubyA1 ALA 326 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1ubyA1 ALA 327 H 0.05 0.30 -0.30 -0.55 8.40 7.90 1ubyA1 ALA 327 HA 0.11 0.01 0.38 -0.75 4.34 4.08 1ubyA1 ALA 327 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 1ubyA1 PHE 328 H 0.17 0.60 -0.33 -0.55 8.34 8.24 1ubyA1 PHE 328 HA -0.05 0.00 0.49 -0.75 4.62 4.31 1ubyA1 PHE 328 HB2 -0.28 -0.05 0.06 -0.04 3.15 2.84 1ubyA1 PHE 328 HB3 -0.47 0.24 0.18 -0.04 3.06 2.98 1ubyA1 PHE 328 HD2 -0.72 0.10 -0.05 -0.04 7.28 6.57 1ubyA1 PHE 328 HE2 -0.33 -0.06 -0.19 -0.04 7.38 6.76 1ubyA1 PHE 328 HZ -0.09 0.11 -0.06 -0.04 7.32 7.24 1ubyA1 GLN 329 H -0.05 0.41 0.03 -0.55 8.47 8.32 1ubyA1 GLN 329 HA -0.42 -0.02 0.33 -0.75 4.36 3.50 1ubyA1 GLN 329 HB2 -0.04 0.04 0.20 -0.04 2.15 2.31 1ubyA1 GLN 329 HB3 -0.08 -0.05 0.03 -0.04 2.02 1.88 1ubyA1 GLN 329 HG2 -0.00 0.37 0.06 -0.04 2.40 2.79 1ubyA1 GLN 329 HG3 0.00 -0.06 0.03 -0.04 2.39 2.33 1ubyA1 GLN 329 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.88 1ubyA1 GLN 329 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 1ubyA1 GLN 330 H -0.02 0.71 -0.27 -0.55 8.47 8.34 1ubyA1 GLN 330 HA -0.04 0.04 0.59 -0.75 4.36 4.19 1ubyA1 GLN 330 HB2 0.04 0.15 0.09 -0.04 2.15 2.38 1ubyA1 GLN 330 HB3 0.04 -0.03 0.02 -0.04 2.02 2.01 1ubyA1 GLN 330 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.36 1ubyA1 GLN 330 HG3 -0.01 -0.02 -0.04 -0.04 2.39 2.28 1ubyA1 GLN 330 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1ubyA1 GLN 330 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1ubyA1 TYR 331 H 0.04 0.45 -0.24 -0.55 8.29 7.99 1ubyA1 TYR 331 HA -0.01 0.02 0.65 -0.75 4.56 4.47 1ubyA1 TYR 331 HB2 0.12 0.03 0.13 -0.04 3.06 3.31 1ubyA1 TYR 331 HB3 -0.22 0.10 0.25 -0.04 2.98 3.07 1ubyA1 TYR 331 HD2 -0.09 0.04 -0.10 -0.04 7.15 6.96 1ubyA1 TYR 331 HE2 -0.06 0.00 -0.03 -0.04 6.85 6.72 1ubyA1 GLU 332 H -0.43 0.80 0.13 -0.55 8.60 8.56 1ubyA1 GLU 332 HA 0.17 0.00 0.38 -0.75 4.29 4.09 1ubyA1 GLU 332 HB2 -0.89 0.02 0.06 -0.04 2.09 1.23 1ubyA1 GLU 332 HB3 -0.47 0.04 0.05 -0.04 1.99 1.57 1ubyA1 GLU 332 HG2 -0.08 -0.03 -0.12 -0.04 2.34 2.07 1ubyA1 GLU 332 HG3 0.17 0.00 0.04 -0.04 2.34 2.51 1ubyA1 GLU 333 H -0.19 0.21 -0.77 -0.55 8.60 7.30 1ubyA1 GLU 333 HA -0.10 -0.03 0.26 -0.75 4.29 3.66 1ubyA1 GLU 333 HB2 -0.10 0.39 0.25 -0.04 2.09 2.59 1ubyA1 GLU 333 HB3 -0.08 0.50 0.18 -0.04 1.99 2.55 1ubyA1 GLU 333 HG2 -0.06 -0.06 -0.24 -0.04 2.34 1.94 1ubyA1 GLU 333 HG3 -0.06 -0.06 0.01 -0.04 2.34 2.19 1ubyA1 SER 334 H -0.13 0.45 0.03 -0.55 8.46 8.26 1ubyA1 SER 334 HA -0.08 -0.02 0.44 -0.75 4.49 4.08 1ubyA1 SER 334 HB2 -0.06 -0.07 0.08 -0.04 3.95 3.85 1ubyA1 SER 334 HB3 -0.06 0.09 0.18 -0.04 3.93 4.10 1ubyA1 SER 335 H -0.35 0.64 -0.16 -0.55 8.46 8.04 1ubyA1 SER 335 HA -0.18 -0.08 0.27 -0.75 4.49 3.75 1ubyA1 SER 335 HB2 -0.65 0.10 0.08 -0.04 3.95 3.43 1ubyA1 SER 335 HB3 0.03 0.06 0.07 -0.04 3.93 4.06 1ubyA1 TYR 336 H -0.03 0.58 -0.19 -0.55 8.29 8.10 1ubyA1 TYR 336 HA -0.70 -0.02 0.38 -0.75 4.56 3.47 1ubyA1 TYR 336 HB2 -0.35 0.14 0.14 -0.04 3.06 2.95 1ubyA1 TYR 336 HB3 -0.24 -0.19 0.23 -0.04 2.98 2.73 1ubyA1 TYR 336 HD2 -0.82 -0.00 0.01 -0.04 7.15 6.29 1ubyA1 TYR 336 HE2 -0.28 -0.01 -0.04 -0.04 6.85 6.48 1ubyA1 ARG 337 H 0.00 0.17 0.05 -0.55 8.46 8.14 1ubyA1 ARG 337 HA -0.18 -0.07 0.37 -0.75 4.34 3.71 1ubyA1 ARG 337 HB2 -0.06 0.17 0.18 -0.04 1.90 2.14 1ubyA1 ARG 337 HB3 -0.09 0.01 0.17 -0.04 1.80 1.85 1ubyA1 ARG 337 HG2 -0.07 -0.07 0.06 -0.04 1.67 1.55 1ubyA1 ARG 337 HG3 -0.05 0.01 0.06 -0.04 1.67 1.66 1ubyA1 ARG 337 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1ubyA1 ARG 337 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 1ubyA1 ARG 338 H -0.11 0.60 -0.06 -0.55 8.46 8.33 1ubyA1 ARG 338 HA -0.09 -0.09 0.37 -0.75 4.34 3.78 1ubyA1 ARG 338 HB2 -0.09 0.18 0.05 -0.04 1.90 2.00 1ubyA1 ARG 338 HB3 -0.09 0.08 0.14 -0.04 1.80 1.89 1ubyA1 ARG 338 HG2 -0.05 -0.05 -0.03 -0.04 1.67 1.49 1ubyA1 ARG 338 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.56 1ubyA1 ARG 338 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1ubyA1 ARG 338 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1ubyA1 LEU 339 H -0.17 0.86 0.21 -0.55 8.37 8.72 1ubyA1 LEU 339 HA -0.14 -0.06 0.44 -0.75 4.35 3.84 1ubyA1 LEU 339 HB2 -0.23 0.32 0.28 -0.04 1.64 1.97 1ubyA1 LEU 339 HB3 -0.45 -0.11 0.00 -0.04 1.64 1.04 1ubyA1 LEU 339 HG -0.18 -0.07 -0.13 -0.04 1.64 1.21 1ubyA1 LEU 339 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.84 1ubyA1 LEU 339 HD23 -0.13 -0.00 -0.04 -0.04 0.89 0.67 1ubyA1 GLN 340 H -0.36 0.36 -0.29 -0.55 8.47 7.64 1ubyA1 GLN 340 HA -0.23 0.01 0.45 -0.75 4.36 3.84 1ubyA1 GLN 340 HB2 -0.28 0.14 0.14 -0.04 2.15 2.10 1ubyA1 GLN 340 HB3 -0.18 -0.03 -0.00 -0.04 2.02 1.77 1ubyA1 GLN 340 HG2 -0.28 -0.00 -0.00 -0.04 2.40 2.07 1ubyA1 GLN 340 HG3 -0.25 -0.02 0.02 -0.04 2.39 2.10 1ubyA1 GLN 340 HE21 -1.23 0.01 -0.08 -0.04 6.97 5.63 1ubyA1 GLN 340 HE22 -0.40 -0.01 -0.06 -0.04 7.69 7.18 1ubyA1 GLU 341 H -0.15 0.61 -0.05 -0.55 8.60 8.46 1ubyA1 GLU 341 HA -0.09 -0.02 0.33 -0.75 4.29 3.76 1ubyA1 GLU 341 HB2 -0.08 0.25 0.18 -0.04 2.09 2.40 1ubyA1 GLU 341 HB3 -0.07 -0.08 0.05 -0.04 1.99 1.85 1ubyA1 GLU 341 HG2 -0.09 0.05 -0.06 -0.04 2.34 2.21 1ubyA1 GLU 341 HG3 -0.07 -0.04 0.01 -0.04 2.34 2.21 1ubyA1 LEU 342 H -0.10 0.49 -0.38 -0.55 8.37 7.83 1ubyA1 LEU 342 HA 0.08 -0.02 0.56 -0.75 4.35 4.22 1ubyA1 LEU 342 HB2 -0.09 0.14 0.20 -0.04 1.64 1.85 1ubyA1 LEU 342 HB3 -0.08 -0.06 -0.05 -0.04 1.64 1.41 1ubyA1 LEU 342 HG -0.02 0.02 -0.05 -0.04 1.64 1.54 1ubyA1 LEU 342 HD13 -0.09 -0.00 -0.05 -0.04 0.93 0.75 1ubyA1 LEU 342 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 1ubyA1 ILE 343 H -0.12 0.56 -0.10 -0.55 8.25 8.05 1ubyA1 ILE 343 HA -0.19 -0.01 0.49 -0.75 4.18 3.72 1ubyA1 ILE 343 HB -0.11 0.26 0.18 -0.04 1.89 2.18 1ubyA1 ILE 343 HG12 -0.16 0.20 0.05 -0.04 1.49 1.54 1ubyA1 ILE 343 HG13 -0.17 -0.14 -0.03 -0.04 1.21 0.83 1ubyA1 ILE 343 HG23 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1ubyA1 ILE 343 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 1ubyA1 GLU 344 H -0.09 0.30 -0.43 -0.55 8.60 7.83 1ubyA1 GLU 344 HA -0.08 0.07 0.51 -0.75 4.29 4.04 1ubyA1 GLU 344 HB2 -0.09 0.14 0.20 -0.04 2.09 2.31 1ubyA1 GLU 344 HB3 -0.08 -0.04 -0.01 -0.04 1.99 1.82 1ubyA1 GLU 344 HG2 -0.07 -0.04 -0.03 -0.04 2.34 2.16 1ubyA1 GLU 344 HG3 -0.06 -0.03 -0.00 -0.04 2.34 2.21 1ubyA1 LYS 345 H -0.13 0.55 0.12 -0.55 8.42 8.41 1ubyA1 LYS 345 HA -0.22 0.04 0.40 -0.75 4.32 3.79 1ubyA1 LYS 345 HB2 -0.21 0.03 0.15 -0.04 1.87 1.80 1ubyA1 LYS 345 HB3 -0.51 0.01 0.12 -0.04 1.79 1.37 1ubyA1 LYS 345 HG2 -0.62 -0.01 0.02 -0.04 1.46 0.80 1ubyA1 LYS 345 HG3 -0.25 -0.03 0.06 -0.04 1.46 1.21 1ubyA1 LYS 345 HD2 -0.24 0.02 -0.02 -0.04 1.69 1.40 1ubyA1 LYS 345 HD3 -0.20 -0.04 -0.02 -0.04 1.68 1.37 1ubyA1 LYS 345 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1ubyA1 LYS 345 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.85 1ubyA1 HIS 346 H -0.09 0.36 -0.51 -0.55 8.41 7.63 1ubyA1 HIS 346 HA -0.08 0.21 1.30 -0.75 4.63 5.31 1ubyA1 HIS 346 HB2 -0.20 0.14 0.12 -0.04 3.26 3.29 1ubyA1 HIS 346 HB3 -0.12 -0.16 0.28 -0.04 3.20 3.15 1ubyA1 HIS 346 HD2 -0.12 0.14 0.13 -0.04 6.97 7.07 1ubyA1 HIS 346 HE1 -0.05 -0.03 -0.06 -0.04 7.75 7.56 1ubyA1 SER 347 H -0.07 0.47 -0.18 -0.55 8.46 8.13 1ubyA1 SER 347 HA 0.01 0.04 0.80 -0.75 4.49 4.58 1ubyA1 SER 347 HB2 -0.09 0.06 0.15 -0.04 3.95 4.04 1ubyA1 SER 347 HB3 0.02 0.02 0.23 -0.04 3.93 4.15 1ubyA1 ASN 348 H -0.03 0.13 -0.44 -0.55 8.53 7.65 1ubyA1 ASN 348 HA -0.02 0.11 0.48 -0.75 4.76 4.57 1ubyA1 ASN 348 HB2 -0.02 -0.06 0.12 -0.04 2.88 2.87 1ubyA1 ASN 348 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.74 1ubyA1 ASN 348 HD21 -0.09 0.02 0.03 -0.04 7.03 6.95 1ubyA1 ASN 348 HD22 -0.07 0.03 0.03 -0.04 7.74 7.69 1ubyA1 ARG 349 H 0.00 0.03 -0.02 -0.55 8.46 7.92 1ubyA1 ARG 349 HA -0.00 0.20 0.62 -0.75 4.34 4.41 1ubyA1 ARG 349 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 1ubyA1 ARG 349 HB3 0.00 -0.05 0.06 -0.04 1.80 1.77 1ubyA1 ARG 349 HG2 -0.00 -0.00 -0.23 -0.04 1.67 1.40 1ubyA1 ARG 349 HG3 -0.00 0.05 0.07 -0.04 1.67 1.75 1ubyA1 ARG 349 HD2 0.00 0.02 0.00 -0.04 3.22 3.20 1ubyA1 ARG 349 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 1ubyA1 LEU 350 H 0.04 -0.03 -0.28 -0.55 8.37 7.56 1ubyA1 LEU 350 HA 0.02 0.22 0.75 -0.75 4.35 4.59 1ubyA1 LEU 350 HB2 0.21 -0.03 -0.02 -0.04 1.64 1.75 1ubyA1 LEU 350 HB3 0.12 0.07 -0.01 -0.04 1.64 1.79 1ubyA1 LEU 350 HG 0.06 -0.03 -0.03 -0.04 1.64 1.61 1ubyA1 LEU 350 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 1ubyA1 LEU 350 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.62 1ubyA1 PRO 351 HA 0.01 0.14 0.62 -0.51 4.44 4.70 1ubyA1 PRO 351 HB2 -0.07 -0.15 0.12 -0.04 2.28 2.15 1ubyA1 PRO 351 HB3 -0.04 0.12 0.14 -0.04 2.02 2.20 1ubyA1 PRO 351 HG2 -0.12 -0.08 0.14 -0.04 2.03 1.93 1ubyA1 PRO 351 HG3 -0.08 0.26 0.09 -0.04 2.03 2.27 1ubyA1 PRO 351 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 1ubyA1 PRO 351 HD3 -0.03 0.25 0.14 -0.04 3.65 3.98 1ubyA1 LYS 352 H 0.06 0.34 0.24 -0.55 8.42 8.50 1ubyA1 LYS 352 HA 0.36 0.05 0.36 -0.75 4.32 4.34 1ubyA1 LYS 352 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1ubyA1 LYS 352 HB3 0.06 -0.04 -0.05 -0.04 1.79 1.72 1ubyA1 LYS 352 HG2 0.05 -0.01 0.08 -0.04 1.46 1.54 1ubyA1 LYS 352 HG3 0.05 0.21 0.15 -0.04 1.46 1.82 1ubyA1 LYS 352 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 1ubyA1 LYS 352 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 1ubyA1 LYS 352 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1ubyA1 LYS 352 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.94 1ubyA1 GLU 353 H -0.01 0.09 -0.49 -0.55 8.60 7.64 1ubyA1 GLU 353 HA -0.02 0.02 0.25 -0.75 4.29 3.79 1ubyA1 GLU 353 HB2 -0.07 0.09 0.00 -0.04 2.09 2.07 1ubyA1 GLU 353 HB3 -0.04 0.01 0.04 -0.04 1.99 1.96 1ubyA1 GLU 353 HG2 -0.03 -0.10 0.03 -0.04 2.34 2.20 1ubyA1 GLU 353 HG3 -0.04 0.11 0.04 -0.04 2.34 2.41 1ubyA1 ILE 354 H -0.20 0.48 -0.33 -0.55 8.25 7.65 1ubyA1 ILE 354 HA -0.23 0.03 0.28 -0.75 4.18 3.51 1ubyA1 ILE 354 HB -1.11 0.07 0.12 -0.04 1.89 0.93 1ubyA1 ILE 354 HG12 -0.27 -0.02 0.03 -0.04 1.49 1.18 1ubyA1 ILE 354 HG13 -0.26 0.03 0.09 -0.04 1.21 1.03 1ubyA1 ILE 354 HG23 -0.82 -0.00 -0.24 -0.04 0.93 -0.17 1ubyA1 ILE 354 HD13 -0.33 0.01 -0.00 -0.04 0.88 0.52 1ubyA1 PHE 355 H -0.68 0.25 -0.03 -0.55 8.34 7.32 1ubyA1 PHE 355 HA 0.01 0.02 0.41 -0.75 4.62 4.30 1ubyA1 PHE 355 HB2 -0.03 0.11 0.05 -0.04 3.15 3.23 1ubyA1 PHE 355 HB3 -0.03 -0.02 0.06 -0.04 3.06 3.03 1ubyA1 PHE 355 HD2 -0.02 0.01 0.01 -0.04 7.28 7.23 1ubyA1 PHE 355 HE2 -0.03 -0.01 -0.15 -0.04 7.38 7.15 1ubyA1 PHE 355 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.14 1ubyA1 LEU 356 H 0.04 0.44 -0.48 -0.55 8.37 7.83 1ubyA1 LEU 356 HA 0.06 0.06 0.51 -0.75 4.35 4.23 1ubyA1 LEU 356 HB2 0.01 0.16 0.12 -0.04 1.64 1.89 1ubyA1 LEU 356 HB3 0.02 -0.05 -0.08 -0.04 1.64 1.50 1ubyA1 LEU 356 HG 0.04 0.17 -0.21 -0.04 1.64 1.59 1ubyA1 LEU 356 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1ubyA1 LEU 356 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.72 1ubyA1 GLY 357 H -0.01 0.62 0.11 -0.55 8.43 8.60 1ubyA1 GLY 357 HA2 0.01 0.02 0.42 -0.51 4.01 3.96 1ubyA1 GLY 357 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 1ubyA1 LEU 358 H 0.01 0.49 -0.25 -0.55 8.37 8.08 1ubyA1 LEU 358 HA 0.04 0.05 0.33 -0.75 4.35 4.02 1ubyA1 LEU 358 HB2 0.01 0.13 0.05 -0.04 1.64 1.80 1ubyA1 LEU 358 HB3 0.12 0.06 0.03 -0.04 1.64 1.81 1ubyA1 LEU 358 HG 0.24 -0.03 -0.12 -0.04 1.64 1.70 1ubyA1 LEU 358 HD13 0.07 -0.01 0.04 -0.04 0.93 0.99 1ubyA1 LEU 358 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 1ubyA1 ALA 359 H 0.11 0.34 -0.39 -0.55 8.40 7.91 1ubyA1 ALA 359 HA 0.25 -0.02 0.39 -0.75 4.34 4.21 1ubyA1 ALA 359 HB3 0.14 0.04 0.16 -0.04 1.41 1.70 1ubyA1 GLN 360 H 0.09 0.88 -0.04 -0.55 8.47 8.86 1ubyA1 GLN 360 HA 0.08 -0.03 0.41 -0.75 4.36 4.07 1ubyA1 GLN 360 HB2 0.04 -0.05 0.09 -0.04 2.15 2.19 1ubyA1 GLN 360 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1ubyA1 GLN 360 HG2 0.04 0.03 -0.01 -0.04 2.40 2.41 1ubyA1 GLN 360 HG3 0.03 -0.05 0.11 -0.04 2.39 2.43 1ubyA1 GLN 360 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1ubyA1 GLN 360 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 1ubyA1 LYS 361 H 0.12 0.46 -0.74 -0.55 8.42 7.70 1ubyA1 LYS 361 HA 0.08 0.18 1.05 -0.75 4.32 4.88 1ubyA1 LYS 361 HB2 0.06 -0.09 0.11 -0.04 1.87 1.90 1ubyA1 LYS 361 HB3 0.04 0.01 -0.12 -0.04 1.79 1.68 1ubyA1 LYS 361 HG2 0.05 0.14 0.10 -0.04 1.46 1.70 1ubyA1 LYS 361 HG3 0.10 0.05 -0.07 -0.04 1.46 1.50 1ubyA1 LYS 361 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1ubyA1 LYS 361 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1ubyA1 LYS 361 HE2 -0.03 0.05 -0.02 -0.04 2.99 2.94 1ubyA1 LYS 361 HE3 -0.06 -0.10 -0.02 -0.04 2.99 2.76 1ubyA1 ILE 362 H 0.18 0.33 -0.04 -0.55 8.25 8.17 1ubyA1 ILE 362 HA 0.33 0.14 0.75 -0.75 4.18 4.64 1ubyA1 ILE 362 HB 0.22 0.12 0.12 -0.04 1.89 2.32 1ubyA1 ILE 362 HG12 0.28 -0.07 -0.11 -0.04 1.49 1.54 1ubyA1 ILE 362 HG13 0.46 0.00 -0.07 -0.04 1.21 1.57 1ubyA1 ILE 362 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.64 1ubyA1 ILE 362 HD13 0.28 -0.02 -0.13 -0.04 0.88 0.97 1ubyA1 TYR 363 H 0.24 0.55 0.17 -0.55 8.29 8.69 1ubyA1 TYR 363 HA -0.01 0.14 0.57 -0.75 4.56 4.50 1ubyA1 TYR 363 HB2 -0.08 0.06 0.04 -0.04 3.06 3.03 1ubyA1 TYR 363 HB3 -0.22 0.02 -0.11 -0.04 2.98 2.62 1ubyA1 TYR 363 HD2 -0.28 0.03 0.01 -0.04 7.15 6.87 1ubyA1 TYR 363 HE2 -0.42 -0.02 -0.07 -0.04 6.85 6.29 1ubyA1 LYS 364 H 0.12 0.07 -0.33 -0.55 8.42 7.72 1ubyA1 LYS 364 HA 0.06 0.00 0.26 -0.75 4.32 3.89 1ubyA1 LYS 364 HB2 0.08 0.04 -0.15 -0.04 1.87 1.80 1ubyA1 LYS 364 HB3 0.07 -0.04 -0.02 -0.04 1.79 1.75 1ubyA1 LYS 364 HG2 0.06 -0.01 -0.04 -0.04 1.46 1.43 1ubyA1 LYS 364 HG3 0.09 0.04 -0.28 -0.04 1.46 1.27 1ubyA1 LYS 364 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.61 1ubyA1 LYS 364 HD3 0.07 0.10 -0.03 -0.04 1.68 1.77 1ubyA1 LYS 364 HE2 0.06 0.07 -0.09 -0.04 2.99 2.99 1ubyA1 LYS 364 HE3 0.05 -0.06 -0.10 -0.04 2.99 2.84 1ubyA1 ARG 365 H 0.13 0.19 -0.07 -0.55 8.46 8.16 1ubyA1 ARG 365 HA 0.18 0.14 0.43 -0.75 4.34 4.34 1ubyA1 ARG 365 HB2 0.06 0.53 -0.24 -0.04 1.90 2.20 1ubyA1 ARG 365 HB3 0.09 -0.31 0.02 -0.04 1.80 1.55 1ubyA1 ARG 365 HG2 0.12 -0.05 -0.03 -0.04 1.67 1.67 1ubyA1 ARG 365 HG3 0.03 0.15 0.09 -0.04 1.67 1.90 1ubyA1 ARG 365 HD2 0.07 -0.06 0.11 -0.04 3.22 3.30 1ubyA1 ARG 365 HD3 0.04 0.15 0.04 -0.04 3.22 3.41 1ubyA1 GLN 366 H 0.12 0.08 0.05 -0.55 8.47 8.18 1ubyA1 GLN 366 HA 0.12 0.02 0.29 -0.75 4.36 4.04 1ubyA1 GLN 366 HB2 0.15 0.24 0.31 -0.04 2.15 2.80 1ubyA1 GLN 366 HB3 0.15 0.06 0.26 -0.04 2.02 2.46 1ubyA1 GLN 366 HG2 0.07 -0.03 -0.01 -0.04 2.40 2.39 1ubyA1 GLN 366 HG3 0.05 0.03 -0.06 -0.04 2.39 2.36 1ubyA1 GLN 366 HE21 0.04 -0.05 0.08 -0.04 6.97 6.99 1ubyA1 GLN 366 HE22 0.08 0.03 0.02 -0.04 7.69 7.79 1ubyA1 LYS 367 H 0.13 0.03 0.02 -0.55 8.42 8.05 1ubyA1 LYS 367 HA 0.10 0.04 0.16 -0.75 4.32 3.86 1ubyA1 LYS 367 HB2 0.24 0.24 0.04 -0.04 1.87 2.35 1ubyA1 LYS 367 HB3 0.13 -0.01 0.07 -0.04 1.79 1.93 1ubyA1 LYS 367 HG2 0.08 -0.00 -0.01 -0.04 1.46 1.49 1ubyA1 LYS 367 HG3 0.10 -0.09 -0.10 -0.04 1.46 1.33 1ubyA1 LYS 367 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.71 1ubyA1 LYS 367 HD3 0.08 -0.02 -0.05 -0.04 1.68 1.65 1ubyA1 LYS 367 HE2 0.23 0.08 -0.04 -0.04 2.99 3.22 1ubyA1 LYS 367 HE3 0.13 0.00 -0.01 -0.04 2.99 3.07