============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 10 1.000 11.153 37.861 50.788 -99.200 -91.000 HIS 14 0.900 9.148 43.313 63.826 -99.200 -91.000 PHE 22 1.000 18.014 42.088 75.795 -99.200 -91.000 HIS 36 0.900 13.413 38.300 63.376 -99.200 -91.000 HIS 79 0.900 36.061 29.124 61.765 -99.200 -91.000 PHE 82 1.000 21.666 30.948 64.117 -99.200 -91.000 PHE 83 1.000 20.374 28.712 59.260 -99.200 -91.000 PHE 89 1.000 23.621 25.963 71.764 -99.200 -91.000 TYR 100 0.840 25.957 23.542 75.441 -99.200 -91.000 PHE 102 1.000 29.349 26.834 72.429 -99.200 -91.000 TYR 106 0.840 32.788 31.850 69.979 -99.200 -91.000 TYR 111 0.840 29.736 33.889 53.023 -99.200 -91.000 PHE 112 1.000 23.818 31.654 57.032 -99.200 -91.000 TYR 119 0.840 20.626 31.068 69.976 -99.200 -91.000 TRP 121 1.040 28.713 38.448 73.057 -99.200 -91.000 TRP6 121 1.020 30.241 36.884 72.084 -99.200 -91.000 TYR 127 0.840 20.600 29.460 79.880 -99.200 -91.000 PHE 132 1.000 31.188 29.145 82.547 -99.200 -91.000 HIS 138 0.900 39.444 32.650 61.782 -99.200 -91.000 HIS 142 0.900 46.165 40.078 61.148 -99.200 -91.000 TYR 146 0.840 43.509 37.541 54.786 -99.200 -91.000 PHE 147 1.000 40.378 34.339 56.939 -99.200 -91.000 PHE 149 1.000 31.820 39.295 62.842 -99.200 -91.000 TYR 157 0.840 22.422 43.193 62.606 -99.200 -91.000 TYR 162 0.840 34.799 44.540 62.423 -99.200 -91.000 PHE 169 1.000 34.249 38.656 68.475 -99.200 -91.000 PHE 182 1.000 39.789 16.377 81.146 -99.200 -91.000 HIS 186 0.900 40.524 28.227 68.573 -99.200 -91.000 PHE 205 1.000 39.815 42.046 80.061 -99.200 -91.000 TYR 211 0.840 56.712 38.335 66.732 -99.200 -91.000 TRP 219 1.040 47.073 32.688 65.896 -99.200 -91.000 TRP6 219 1.020 46.548 32.430 63.578 -99.200 -91.000 PHE 226 1.000 50.928 15.393 70.611 -99.200 -91.000 HIS 234 0.900 59.641 19.945 75.868 -99.200 -91.000 PHE 235 1.000 56.252 24.871 73.301 -99.200 -91.000 HIS 237 0.900 60.535 28.441 62.830 -99.200 -91.000 TYR 245 0.840 56.989 29.137 69.405 -99.200 -91.000 PHE 246 1.000 53.569 22.897 63.220 -99.200 -91.000 TYR 247 0.840 50.535 21.992 71.026 -99.200 -91.000 TYR 249 0.840 53.375 11.615 74.119 -99.200 -91.000 PHE 255 1.000 50.631 23.285 80.682 -99.200 -91.000 HIS 258 0.900 55.811 22.656 86.539 -99.200 -91.000 HIS 268 0.900 44.316 27.036 65.665 -99.200 -91.000 TYR 275 0.840 36.698 11.732 67.721 -99.200 -91.000 TYR 278 0.840 45.977 15.150 68.446 -99.200 -91.000 PHE 286 1.000 41.199 10.848 79.056 -99.200 -91.000 PHE 293 1.000 36.777 22.225 62.550 -99.200 -91.000 TYR 298 0.840 36.184 25.017 58.119 -99.200 -91.000 TYR 302 0.840 38.130 21.514 55.079 -99.200 -91.000 TYR 311 0.840 34.952 14.333 82.370 -99.200 -91.000 PHE 321 1.000 27.255 18.983 65.334 -99.200 -91.000 HIS 326 0.900 24.599 27.067 54.565 -99.200 -91.000 TYR 328 0.840 24.391 30.383 47.160 -99.200 -91.000 TRP 329 1.040 24.178 34.968 52.956 -99.200 -91.000 TRP6 329 1.020 23.679 37.244 52.546 -99.200 -91.000 PHE 333 1.000 28.294 38.040 54.062 -99.200 -91.000 PHE 337 1.000 19.617 44.559 40.947 -99.200 -91.000 TRP 339 1.040 27.160 36.641 40.459 -99.200 -91.000 TRP6 339 1.020 25.316 35.187 40.146 -99.200 -91.000 PHE 343 1.000 26.636 36.309 31.047 -99.200 -91.000 PHE 362 1.000 39.120 17.037 56.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auiA1 THR 14 HA -0.02 -0.04 0.17 -0.75 4.39 3.75 1auiA1 THR 14 HB -0.03 -0.17 0.08 -0.04 4.32 4.16 1auiA1 THR 14 HG23 -0.05 0.01 0.04 -0.04 1.22 1.18 1auiA1 ASP 15 H -0.00 0.08 0.09 -0.55 8.40 8.02 1auiA1 ASP 15 HA 0.01 0.09 0.33 -0.75 4.63 4.31 1auiA1 ASP 15 HB2 0.01 -0.02 0.14 -0.04 2.71 2.79 1auiA1 ASP 15 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.64 1auiA1 ARG 16 H 0.00 -0.00 -0.45 -0.55 8.46 7.46 1auiA1 ARG 16 HA 0.03 -0.14 0.24 -0.75 4.34 3.72 1auiA1 ARG 16 HB2 0.01 -0.04 0.01 -0.04 1.90 1.83 1auiA1 ARG 16 HB3 0.01 0.08 -0.03 -0.04 1.80 1.82 1auiA1 ARG 16 HG2 0.05 0.02 -0.35 -0.04 1.67 1.36 1auiA1 ARG 16 HG3 0.07 -0.10 -0.08 -0.04 1.67 1.52 1auiA1 ARG 16 HD2 0.14 -0.06 -0.04 -0.04 3.22 3.21 1auiA1 ARG 16 HD3 0.07 0.06 -0.05 -0.04 3.22 3.25 1auiA1 VAL 17 H 0.02 0.04 0.13 -0.55 8.24 7.89 1auiA1 VAL 17 HA 0.01 0.16 0.42 -0.75 4.13 3.96 1auiA1 VAL 17 HB 0.01 -0.08 0.11 -0.04 2.12 2.12 1auiA1 VAL 17 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.82 1auiA1 VAL 17 HG23 0.01 0.01 0.07 -0.04 0.95 1.01 1auiA1 VAL 18 H 0.02 0.09 -0.11 -0.55 8.24 7.69 1auiA1 VAL 18 HA 0.00 0.20 0.95 -0.75 4.13 4.54 1auiA1 VAL 18 HB 0.00 0.03 0.21 -0.04 2.12 2.32 1auiA1 VAL 18 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 1auiA1 VAL 18 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 1auiA1 LYS 19 H 0.01 0.38 -0.35 -0.55 8.42 7.91 1auiA1 LYS 19 HA 0.02 0.06 0.28 -0.75 4.32 3.93 1auiA1 LYS 19 HB2 0.01 -0.07 0.04 -0.04 1.87 1.80 1auiA1 LYS 19 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 1auiA1 LYS 19 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1auiA1 LYS 19 HG3 0.01 0.12 0.03 -0.04 1.46 1.58 1auiA1 LYS 19 HD2 0.00 -0.09 0.02 -0.04 1.69 1.59 1auiA1 LYS 19 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.59 1auiA1 LYS 19 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 1auiA1 LYS 19 HE3 -0.00 -0.10 0.01 -0.04 2.99 2.86 1auiA1 ALA 20 H 0.01 0.01 -0.32 -0.55 8.40 7.55 1auiA1 ALA 20 HA 0.01 0.08 0.37 -0.75 4.34 4.04 1auiA1 ALA 20 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.34 1auiA1 VAL 21 H 0.01 0.32 -0.29 -0.55 8.24 7.73 1auiA1 VAL 21 HA -0.01 0.06 0.62 -0.75 4.13 4.05 1auiA1 VAL 21 HB 0.00 0.08 0.12 -0.04 2.12 2.28 1auiA1 VAL 21 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 1auiA1 VAL 21 HG23 -0.02 -0.05 0.02 -0.04 0.95 0.86 1auiA1 PRO 22 HA 0.07 0.02 0.53 -0.51 4.44 4.55 1auiA1 PRO 22 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 1auiA1 PRO 22 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 1auiA1 PRO 22 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.06 1auiA1 PRO 22 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1auiA1 PRO 22 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 1auiA1 PRO 22 HD3 -0.01 0.18 0.34 -0.04 3.65 4.12 1auiA1 PHE 23 H 0.18 0.14 0.18 -0.55 8.34 8.29 1auiA1 PHE 23 HA -0.03 0.15 0.66 -0.75 4.62 4.64 1auiA1 PHE 23 HB2 -0.02 0.06 0.00 -0.04 3.15 3.16 1auiA1 PHE 23 HB3 -0.01 -0.06 0.09 -0.04 3.06 3.04 1auiA1 PHE 23 HD2 -0.01 0.04 -0.21 -0.04 7.28 7.06 1auiA1 PHE 23 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.28 1auiA1 PHE 23 HZ -0.01 -0.07 0.00 -0.04 7.32 7.20 1auiA1 PRO 24 HA -0.03 0.31 0.50 -0.51 4.44 4.71 1auiA1 PRO 24 HB2 -0.21 -0.11 0.06 -0.04 2.28 1.97 1auiA1 PRO 24 HB3 -0.11 0.20 0.04 -0.04 2.02 2.11 1auiA1 PRO 24 HG2 -0.31 -0.06 0.09 -0.04 2.03 1.71 1auiA1 PRO 24 HG3 -0.18 0.13 0.06 -0.04 2.03 2.00 1auiA1 PRO 24 HD2 -0.94 -0.01 0.22 -0.04 3.68 2.90 1auiA1 PRO 24 HD3 -0.36 0.26 0.24 -0.04 3.65 3.75 1auiA1 PRO 25 HA 0.16 -0.04 0.46 -0.51 4.44 4.51 1auiA1 PRO 25 HB2 0.24 0.01 -0.07 -0.04 2.28 2.43 1auiA1 PRO 25 HB3 0.16 -0.02 0.11 -0.04 2.02 2.23 1auiA1 PRO 25 HG2 -0.18 -0.02 0.07 -0.04 2.03 1.85 1auiA1 PRO 25 HG3 0.04 -0.00 0.07 -0.04 2.03 2.10 1auiA1 PRO 25 HD2 -0.02 0.40 0.13 -0.04 3.68 4.15 1auiA1 PRO 25 HD3 0.06 0.13 0.20 -0.04 3.65 4.00 1auiA1 SER 26 H 0.15 0.06 0.20 -0.55 8.46 8.32 1auiA1 SER 26 HA 0.10 0.17 0.42 -0.75 4.49 4.41 1auiA1 SER 26 HB2 0.09 -0.03 0.05 -0.04 3.95 4.02 1auiA1 SER 26 HB3 0.12 0.06 0.09 -0.04 3.93 4.16 1auiA1 HIS 27 H 0.23 -0.01 -0.07 -0.55 8.41 8.02 1auiA1 HIS 27 HA 0.07 0.02 0.48 -0.75 4.63 4.45 1auiA1 HIS 27 HB2 0.06 -0.02 0.06 -0.04 3.26 3.32 1auiA1 HIS 27 HB3 0.11 0.01 0.01 -0.04 3.20 3.29 1auiA1 HIS 27 HD2 -0.09 0.00 -0.23 -0.04 6.97 6.61 1auiA1 HIS 27 HE1 0.00 -0.06 -0.00 -0.04 7.75 7.65 1auiA1 ARG 28 H -0.34 0.12 0.16 -0.55 8.46 7.84 1auiA1 ARG 28 HA 0.03 0.44 0.58 -0.75 4.34 4.63 1auiA1 ARG 28 HB2 -0.10 -0.10 0.07 -0.04 1.90 1.73 1auiA1 ARG 28 HB3 -0.03 -0.11 -0.44 -0.04 1.80 1.18 1auiA1 ARG 28 HG2 -0.01 0.16 -0.10 -0.04 1.67 1.68 1auiA1 ARG 28 HG3 -0.01 -0.09 -0.06 -0.04 1.67 1.47 1auiA1 ARG 28 HD2 0.02 0.16 -0.39 -0.04 3.22 2.97 1auiA1 ARG 28 HD3 0.00 0.03 -0.24 -0.04 3.22 2.97 1auiA1 LEU 29 H -0.13 0.47 0.24 -0.55 8.37 8.41 1auiA1 LEU 29 HA -0.24 0.02 0.40 -0.75 4.35 3.77 1auiA1 LEU 29 HB2 -0.07 -0.06 0.05 -0.04 1.64 1.52 1auiA1 LEU 29 HB3 -0.09 0.03 -0.07 -0.04 1.64 1.47 1auiA1 LEU 29 HG -1.04 0.13 -0.03 -0.04 1.64 0.66 1auiA1 LEU 29 HD13 -0.10 0.02 -0.17 -0.04 0.93 0.63 1auiA1 LEU 29 HD23 -0.24 -0.00 -0.09 -0.04 0.89 0.51 1auiA1 THR 30 H 0.03 0.10 0.18 -0.55 8.28 8.04 1auiA1 THR 30 HA 0.02 0.17 0.72 -0.75 4.39 4.55 1auiA1 THR 30 HB 0.05 -0.05 0.20 -0.04 4.32 4.47 1auiA1 THR 30 HG23 0.09 0.05 0.07 -0.04 1.22 1.40 1auiA1 ALA 31 H 0.06 0.19 0.17 -0.55 8.40 8.27 1auiA1 ALA 31 HA 0.20 0.11 0.35 -0.75 4.34 4.25 1auiA1 ALA 31 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 1auiA1 LYS 32 H 0.06 0.01 -0.14 -0.55 8.42 7.81 1auiA1 LYS 32 HA 0.07 0.31 0.50 -0.75 4.32 4.45 1auiA1 LYS 32 HB2 0.04 -0.09 0.05 -0.04 1.87 1.84 1auiA1 LYS 32 HB3 0.03 0.06 -0.01 -0.04 1.79 1.84 1auiA1 LYS 32 HG2 0.04 0.10 0.01 -0.04 1.46 1.57 1auiA1 LYS 32 HG3 0.04 -0.09 0.01 -0.04 1.46 1.38 1auiA1 LYS 32 HD2 0.02 -0.03 0.00 -0.04 1.69 1.65 1auiA1 LYS 32 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1auiA1 LYS 32 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1auiA1 LYS 32 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 1auiA1 GLU 33 H 0.05 0.01 -0.38 -0.55 8.60 7.74 1auiA1 GLU 33 HA 0.01 0.13 0.43 -0.75 4.29 4.11 1auiA1 GLU 33 HB2 0.02 -0.01 0.06 -0.04 2.09 2.11 1auiA1 GLU 33 HB3 0.00 0.05 0.05 -0.04 1.99 2.06 1auiA1 GLU 33 HG2 0.03 0.09 -0.04 -0.04 2.34 2.38 1auiA1 GLU 33 HG3 0.06 -0.13 -0.03 -0.04 2.34 2.20 1auiA1 VAL 34 H 0.05 0.13 -0.52 -0.55 8.24 7.35 1auiA1 VAL 34 HA -0.13 0.15 0.81 -0.75 4.13 4.20 1auiA1 VAL 34 HB 0.04 0.02 0.02 -0.04 2.12 2.15 1auiA1 VAL 34 HG13 -0.59 -0.00 -0.12 -0.04 0.97 0.21 1auiA1 VAL 34 HG23 -0.04 -0.02 -0.22 -0.04 0.95 0.63 1auiA1 PHE 35 H 0.18 0.65 0.08 -0.55 8.34 8.70 1auiA1 PHE 35 HA -0.02 0.18 0.60 -0.75 4.62 4.62 1auiA1 PHE 35 HB2 -0.01 0.03 0.09 -0.04 3.15 3.22 1auiA1 PHE 35 HB3 -0.02 0.01 -0.15 -0.04 3.06 2.86 1auiA1 PHE 35 HD2 -0.02 0.11 -0.17 -0.04 7.28 7.17 1auiA1 PHE 35 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.30 1auiA1 PHE 35 HZ -0.00 -0.02 -0.17 -0.04 7.32 7.08 1auiA1 ASP 36 H 0.05 0.72 0.12 -0.55 8.40 8.74 1auiA1 ASP 36 HA 0.04 0.20 0.54 -0.75 4.63 4.65 1auiA1 ASP 36 HB2 0.01 -0.13 0.20 -0.04 2.71 2.76 1auiA1 ASP 36 HB3 0.00 0.10 0.09 -0.04 2.70 2.84 1auiA1 ASN 37 H 0.02 0.15 0.16 -0.55 8.53 8.32 1auiA1 ASN 37 HA 0.03 0.17 0.28 -0.75 4.76 4.48 1auiA1 ASN 37 HB2 0.01 -0.02 0.15 -0.04 2.88 2.99 1auiA1 ASN 37 HB3 0.01 0.03 0.06 -0.04 2.79 2.85 1auiA1 ASN 37 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1auiA1 ASN 37 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1auiA1 ASP 38 H 0.02 -0.02 -0.35 -0.55 8.40 7.50 1auiA1 ASP 38 HA 0.01 0.21 0.67 -0.75 4.63 4.76 1auiA1 ASP 38 HB2 0.00 -0.06 0.03 -0.04 2.71 2.65 1auiA1 ASP 38 HB3 0.00 0.09 0.10 -0.04 2.70 2.84 1auiA1 GLY 39 H 0.06 0.54 -0.38 -0.55 8.43 8.09 1auiA1 GLY 39 HA2 0.09 0.03 0.17 -0.51 4.01 3.79 1auiA1 GLY 39 HA3 0.03 0.15 0.60 -0.51 4.01 4.28 1auiA1 LYS 40 H 0.05 -0.11 -0.21 -0.55 8.42 7.59 1auiA1 LYS 40 HA 0.03 0.30 0.65 -0.75 4.32 4.55 1auiA1 LYS 40 HB2 -0.02 -0.19 0.06 -0.04 1.87 1.68 1auiA1 LYS 40 HB3 -0.07 0.14 0.00 -0.04 1.79 1.82 1auiA1 LYS 40 HG2 -0.03 0.16 -0.11 -0.04 1.46 1.45 1auiA1 LYS 40 HG3 -0.01 -0.10 -0.16 -0.04 1.46 1.15 1auiA1 LYS 40 HD2 -0.03 -0.11 -0.01 -0.04 1.69 1.50 1auiA1 LYS 40 HD3 -0.07 0.06 0.01 -0.04 1.68 1.64 1auiA1 LYS 40 HE2 -0.04 0.11 -0.00 -0.04 2.99 3.01 1auiA1 LYS 40 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.86 1auiA1 PRO 41 HA -0.56 0.21 0.46 -0.51 4.44 4.04 1auiA1 PRO 41 HB2 -0.23 -0.06 -0.04 -0.04 2.28 1.92 1auiA1 PRO 41 HB3 -0.35 -0.02 0.04 -0.04 2.02 1.65 1auiA1 PRO 41 HG2 -0.13 0.22 0.16 -0.04 2.03 2.23 1auiA1 PRO 41 HG3 -0.05 0.04 0.10 -0.04 2.03 2.08 1auiA1 PRO 41 HD2 -0.14 0.08 0.16 -0.04 3.68 3.75 1auiA1 PRO 41 HD3 0.03 0.30 0.26 -0.04 3.65 4.20 1auiA1 ARG 42 H -0.25 0.85 0.31 -0.55 8.46 8.82 1auiA1 ARG 42 HA -0.08 0.07 0.65 -0.75 4.34 4.23 1auiA1 ARG 42 HB2 -0.08 0.13 0.20 -0.04 1.90 2.11 1auiA1 ARG 42 HB3 -0.04 -0.13 0.09 -0.04 1.80 1.68 1auiA1 ARG 42 HG2 -0.04 -0.04 -0.12 -0.04 1.67 1.42 1auiA1 ARG 42 HG3 -0.08 0.11 -0.25 -0.04 1.67 1.41 1auiA1 ARG 42 HD2 0.00 -0.02 -0.50 -0.04 3.22 2.66 1auiA1 ARG 42 HD3 -0.02 0.11 -0.64 -0.04 3.22 2.62 1auiA1 VAL 43 H -0.09 0.38 0.01 -0.55 8.24 7.99 1auiA1 VAL 43 HA -0.00 0.07 0.24 -0.75 4.13 3.68 1auiA1 VAL 43 HB -0.03 0.01 0.00 -0.04 2.12 2.06 1auiA1 VAL 43 HG13 -0.21 0.06 -0.14 -0.04 0.97 0.64 1auiA1 VAL 43 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 1auiA1 ASP 44 H 0.01 0.13 -0.13 -0.55 8.40 7.86 1auiA1 ASP 44 HA 0.05 0.12 0.47 -0.75 4.63 4.51 1auiA1 ASP 44 HB2 0.01 -0.02 0.03 -0.04 2.71 2.69 1auiA1 ASP 44 HB3 0.02 0.05 -0.07 -0.04 2.70 2.65 1auiA1 ILE 45 H 0.01 0.11 -0.17 -0.55 8.25 7.65 1auiA1 ILE 45 HA 0.03 0.05 0.46 -0.75 4.18 3.98 1auiA1 ILE 45 HB -0.01 0.16 0.17 -0.04 1.89 2.17 1auiA1 ILE 45 HG12 0.01 -0.01 0.04 -0.04 1.49 1.49 1auiA1 ILE 45 HG13 0.00 -0.09 0.02 -0.04 1.21 1.11 1auiA1 ILE 45 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1auiA1 ILE 45 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1auiA1 LEU 46 H 0.04 0.42 -0.20 -0.55 8.37 8.09 1auiA1 LEU 46 HA 0.08 -0.01 0.23 -0.75 4.35 3.89 1auiA1 LEU 46 HB2 0.01 0.08 0.01 -0.04 1.64 1.69 1auiA1 LEU 46 HB3 0.18 0.09 0.09 -0.04 1.64 1.96 1auiA1 LEU 46 HG 0.25 -0.02 -0.28 -0.04 1.64 1.54 1auiA1 LEU 46 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 1auiA1 LEU 46 HD23 0.05 0.02 -0.13 -0.04 0.89 0.78 1auiA1 LYS 47 H 0.16 0.74 -0.03 -0.55 8.42 8.74 1auiA1 LYS 47 HA -0.09 -0.01 0.37 -0.75 4.32 3.83 1auiA1 LYS 47 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1auiA1 LYS 47 HB3 0.04 0.08 0.21 -0.04 1.79 2.08 1auiA1 LYS 47 HG2 -0.08 0.01 -0.26 -0.04 1.46 1.09 1auiA1 LYS 47 HG3 -0.36 -0.04 -0.01 -0.04 1.46 1.00 1auiA1 LYS 47 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.57 1auiA1 LYS 47 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 1auiA1 LYS 47 HE2 -0.08 -0.00 -0.07 -0.04 2.99 2.80 1auiA1 LYS 47 HE3 -0.13 0.00 -0.04 -0.04 2.99 2.79 1auiA1 ALA 48 H 0.06 0.47 -0.28 -0.55 8.40 8.10 1auiA1 ALA 48 HA 0.05 0.02 0.26 -0.75 4.34 3.92 1auiA1 ALA 48 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1auiA1 HIS 49 H 0.17 0.49 -0.10 -0.55 8.41 8.43 1auiA1 HIS 49 HA 0.06 0.02 0.36 -0.75 4.63 4.31 1auiA1 HIS 49 HB2 0.05 0.04 0.08 -0.04 3.26 3.40 1auiA1 HIS 49 HB3 0.04 0.07 0.05 -0.04 3.20 3.31 1auiA1 HIS 49 HD2 0.03 -0.05 -0.37 -0.04 6.97 6.53 1auiA1 HIS 49 HE1 0.09 0.12 0.01 -0.04 7.75 7.92 1auiA1 LEU 50 H 0.09 0.60 -0.16 -0.55 8.37 8.35 1auiA1 LEU 50 HA -0.12 0.13 0.38 -0.75 4.35 3.98 1auiA1 LEU 50 HB2 -0.06 0.09 0.07 -0.04 1.64 1.70 1auiA1 LEU 50 HB3 -0.63 -0.13 0.01 -0.04 1.64 0.85 1auiA1 LEU 50 HG 0.07 0.23 -0.00 -0.04 1.64 1.89 1auiA1 LEU 50 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1auiA1 LEU 50 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 1auiA1 MET 51 H 0.08 0.62 -0.12 -0.55 8.47 8.51 1auiA1 MET 51 HA 0.12 -0.01 0.55 -0.75 4.52 4.43 1auiA1 MET 51 HB2 0.10 0.15 0.12 -0.04 2.15 2.47 1auiA1 MET 51 HB3 0.21 -0.04 0.05 -0.04 2.03 2.21 1auiA1 MET 51 HG2 -0.09 -0.09 0.01 -0.04 2.63 2.43 1auiA1 MET 51 HG3 0.06 0.15 0.04 -0.04 2.56 2.77 1auiA1 MET 51 HE3 0.12 -0.01 0.01 -0.04 2.10 2.18 1auiA1 LYS 52 H 0.05 0.36 -0.44 -0.55 8.42 7.83 1auiA1 LYS 52 HA 0.07 0.11 0.66 -0.75 4.32 4.40 1auiA1 LYS 52 HB2 -0.01 0.08 0.09 -0.04 1.87 1.98 1auiA1 LYS 52 HB3 0.03 -0.03 0.14 -0.04 1.79 1.88 1auiA1 LYS 52 HG2 0.07 -0.03 -0.04 -0.04 1.46 1.41 1auiA1 LYS 52 HG3 0.07 0.27 0.02 -0.04 1.46 1.78 1auiA1 LYS 52 HD2 0.08 -0.03 0.02 -0.04 1.69 1.73 1auiA1 LYS 52 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.68 1auiA1 LYS 52 HE2 0.11 0.03 -0.21 -0.04 2.99 2.88 1auiA1 LYS 52 HE3 0.10 -0.07 -0.05 -0.04 2.99 2.93 1auiA1 GLU 53 H 0.04 0.34 -0.46 -0.55 8.60 7.97 1auiA1 GLU 53 HA 0.04 0.04 0.33 -0.75 4.29 3.94 1auiA1 GLU 53 HB2 -0.02 0.24 0.09 -0.04 2.09 2.35 1auiA1 GLU 53 HB3 0.06 -0.09 0.21 -0.04 1.99 2.13 1auiA1 GLU 53 HG2 0.29 -0.07 -0.02 -0.04 2.34 2.50 1auiA1 GLU 53 HG3 0.12 0.05 -0.32 -0.04 2.34 2.15 1auiA1 GLY 54 H -0.27 0.49 -0.01 -0.55 8.43 8.10 1auiA1 GLY 54 HA2 -0.24 0.24 0.55 -0.51 4.01 4.05 1auiA1 GLY 54 HA3 -1.15 -0.04 0.27 -0.51 4.01 2.58 1auiA1 ARG 55 H 0.00 0.29 0.17 -0.55 8.46 8.37 1auiA1 ARG 55 HA 0.12 0.17 0.93 -0.75 4.34 4.80 1auiA1 ARG 55 HB2 -0.07 0.02 0.01 -0.04 1.90 1.81 1auiA1 ARG 55 HB3 -0.16 -0.07 0.13 -0.04 1.80 1.66 1auiA1 ARG 55 HG2 -0.42 -0.04 -0.03 -0.04 1.67 1.14 1auiA1 ARG 55 HG3 -0.08 0.11 -0.50 -0.04 1.67 1.16 1auiA1 ARG 55 HD2 -0.09 0.09 -0.03 -0.04 3.22 3.15 1auiA1 ARG 55 HD3 -0.11 -0.03 -0.01 -0.04 3.22 3.03 1auiA1 LEU 56 H 0.39 0.15 0.11 -0.55 8.37 8.48 1auiA1 LEU 56 HA 0.10 0.05 0.85 -0.75 4.35 4.59 1auiA1 LEU 56 HB2 0.15 -0.01 -0.13 -0.04 1.64 1.60 1auiA1 LEU 56 HB3 0.08 -0.01 0.01 -0.04 1.64 1.68 1auiA1 LEU 56 HG 0.14 0.00 -0.07 -0.04 1.64 1.67 1auiA1 LEU 56 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.73 1auiA1 LEU 56 HD23 0.15 0.00 -0.29 -0.04 0.89 0.71 1auiA1 GLU 57 H 0.04 0.55 0.13 -0.55 8.60 8.77 1auiA1 GLU 57 HA 0.05 0.13 0.51 -0.75 4.29 4.23 1auiA1 GLU 57 HB2 0.04 -0.07 0.17 -0.04 2.09 2.19 1auiA1 GLU 57 HB3 0.03 -0.09 0.09 -0.04 1.99 1.98 1auiA1 GLU 57 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 1auiA1 GLU 57 HG3 -0.03 0.29 -0.24 -0.04 2.34 2.32 1auiA1 GLU 58 H 0.09 0.23 0.19 -0.55 8.60 8.56 1auiA1 GLU 58 HA 0.14 0.11 0.35 -0.75 4.29 4.14 1auiA1 GLU 58 HB2 0.13 0.14 0.13 -0.04 2.09 2.45 1auiA1 GLU 58 HB3 0.06 -0.02 0.16 -0.04 1.99 2.15 1auiA1 GLU 58 HG2 0.02 0.01 -0.28 -0.04 2.34 2.04 1auiA1 GLU 58 HG3 0.02 -0.06 -0.07 -0.04 2.34 2.19 1auiA1 SER 59 H 0.03 0.13 -0.17 -0.55 8.46 7.91 1auiA1 SER 59 HA 0.00 0.08 0.33 -0.75 4.49 4.15 1auiA1 SER 59 HB2 0.00 0.07 0.01 -0.04 3.95 4.00 1auiA1 SER 59 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 1auiA1 VAL 60 H 0.05 0.23 -0.41 -0.55 8.24 7.55 1auiA1 VAL 60 HA 0.11 0.09 0.43 -0.75 4.13 4.00 1auiA1 VAL 60 HB 0.07 0.13 0.02 -0.04 2.12 2.30 1auiA1 VAL 60 HG13 0.17 0.03 -0.21 -0.04 0.97 0.92 1auiA1 VAL 60 HG23 0.08 -0.03 -0.12 -0.04 0.95 0.83 1auiA1 ALA 61 H 0.01 0.45 -0.17 -0.55 8.40 8.15 1auiA1 ALA 61 HA -0.05 0.07 0.45 -0.75 4.34 4.05 1auiA1 ALA 61 HB3 -0.30 0.03 0.04 -0.04 1.41 1.15 1auiA1 LEU 62 H -0.04 0.54 -0.13 -0.55 8.37 8.20 1auiA1 LEU 62 HA -0.07 0.02 0.44 -0.75 4.35 3.98 1auiA1 LEU 62 HB2 -0.03 0.11 0.10 -0.04 1.64 1.79 1auiA1 LEU 62 HB3 -0.02 0.06 -0.07 -0.04 1.64 1.57 1auiA1 LEU 62 HG -0.03 0.03 -0.05 -0.04 1.64 1.55 1auiA1 LEU 62 HD13 -0.08 -0.01 -0.15 -0.04 0.93 0.65 1auiA1 LEU 62 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.67 1auiA1 ARG 63 H 0.02 0.31 -0.39 -0.55 8.46 7.86 1auiA1 ARG 63 HA -0.01 0.03 0.46 -0.75 4.34 4.07 1auiA1 ARG 63 HB2 -0.04 0.05 0.12 -0.04 1.90 1.99 1auiA1 ARG 63 HB3 0.08 0.11 0.11 -0.04 1.80 2.06 1auiA1 ARG 63 HG2 -0.32 0.05 -0.23 -0.04 1.67 1.13 1auiA1 ARG 63 HG3 -0.19 -0.02 0.02 -0.04 1.67 1.45 1auiA1 ARG 63 HD2 -0.26 -0.04 -0.02 -0.04 3.22 2.86 1auiA1 ARG 63 HD3 -0.41 -0.05 -0.02 -0.04 3.22 2.70 1auiA1 ILE 64 H 0.14 0.38 -0.24 -0.55 8.25 7.98 1auiA1 ILE 64 HA 0.30 0.09 0.47 -0.75 4.18 4.28 1auiA1 ILE 64 HB 0.05 0.14 0.16 -0.04 1.89 2.20 1auiA1 ILE 64 HG12 0.12 -0.00 0.01 -0.04 1.49 1.58 1auiA1 ILE 64 HG13 0.23 0.17 0.09 -0.04 1.21 1.66 1auiA1 ILE 64 HG23 0.13 0.01 -0.19 -0.04 0.93 0.84 1auiA1 ILE 64 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.76 1auiA1 ILE 65 H 0.01 0.39 -0.23 -0.55 8.25 7.88 1auiA1 ILE 65 HA 0.09 0.05 0.30 -0.75 4.18 3.86 1auiA1 ILE 65 HB -0.07 0.01 0.12 -0.04 1.89 1.91 1auiA1 ILE 65 HG12 -0.42 -0.04 -0.09 -0.04 1.49 0.90 1auiA1 ILE 65 HG13 -0.16 0.14 0.03 -0.04 1.21 1.18 1auiA1 ILE 65 HG23 -0.18 -0.03 -0.29 -0.04 0.93 0.39 1auiA1 ILE 65 HD13 -0.23 -0.04 -0.13 -0.04 0.88 0.44 1auiA1 THR 66 H 0.05 0.69 -0.02 -0.55 8.28 8.45 1auiA1 THR 66 HA 0.09 0.05 0.39 -0.75 4.39 4.16 1auiA1 THR 66 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 1auiA1 THR 66 HG23 0.01 0.00 0.04 -0.04 1.22 1.23 1auiA1 GLU 67 H 0.09 0.65 -0.18 -0.55 8.60 8.61 1auiA1 GLU 67 HA 0.03 0.00 0.49 -0.75 4.29 4.07 1auiA1 GLU 67 HB2 0.11 0.10 0.19 -0.04 2.09 2.45 1auiA1 GLU 67 HB3 0.05 -0.01 0.09 -0.04 1.99 2.07 1auiA1 GLU 67 HG2 -0.03 -0.08 0.04 -0.04 2.34 2.23 1auiA1 GLU 67 HG3 -0.04 0.14 0.13 -0.04 2.34 2.54 1auiA1 GLY 68 H 0.23 0.45 -0.31 -0.55 8.43 8.25 1auiA1 GLY 68 HA2 -0.05 0.06 0.33 -0.51 4.01 3.84 1auiA1 GLY 68 HA3 0.13 0.04 0.31 -0.51 4.01 3.97 1auiA1 ALA 69 H 0.26 0.57 -0.07 -0.55 8.40 8.62 1auiA1 ALA 69 HA 0.16 0.06 0.44 -0.75 4.34 4.25 1auiA1 ALA 69 HB3 0.20 0.01 0.11 -0.04 1.41 1.69 1auiA1 SER 70 H 0.07 0.44 -0.28 -0.55 8.46 8.13 1auiA1 SER 70 HA 0.04 -0.01 0.30 -0.75 4.49 4.07 1auiA1 SER 70 HB2 0.02 0.15 0.14 -0.04 3.95 4.22 1auiA1 SER 70 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 1auiA1 ILE 71 H 0.00 0.36 -0.28 -0.55 8.25 7.79 1auiA1 ILE 71 HA 0.01 0.02 0.51 -0.75 4.18 3.96 1auiA1 ILE 71 HB -0.07 0.15 0.14 -0.04 1.89 2.07 1auiA1 ILE 71 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.42 1auiA1 ILE 71 HG13 -0.01 0.02 0.08 -0.04 1.21 1.26 1auiA1 ILE 71 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.81 1auiA1 ILE 71 HD13 -0.04 0.01 0.00 -0.04 0.88 0.81 1auiA1 LEU 72 H -0.02 0.35 -0.08 -0.55 8.37 8.07 1auiA1 LEU 72 HA 0.01 0.02 0.48 -0.75 4.35 4.10 1auiA1 LEU 72 HB2 0.04 0.00 0.15 -0.04 1.64 1.79 1auiA1 LEU 72 HB3 0.02 0.15 -0.22 -0.04 1.64 1.55 1auiA1 LEU 72 HG -0.27 0.15 0.03 -0.04 1.64 1.51 1auiA1 LEU 72 HD13 -0.33 -0.05 -0.14 -0.04 0.93 0.36 1auiA1 LEU 72 HD23 -0.20 -0.01 0.02 -0.04 0.89 0.67 1auiA1 ARG 73 H 0.10 0.71 -0.06 -0.55 8.46 8.66 1auiA1 ARG 73 HA 0.42 0.06 0.37 -0.75 4.34 4.44 1auiA1 ARG 73 HB2 0.15 -0.02 0.09 -0.04 1.90 2.08 1auiA1 ARG 73 HB3 0.07 0.07 0.10 -0.04 1.80 2.00 1auiA1 ARG 73 HG2 -0.06 0.00 -0.14 -0.04 1.67 1.43 1auiA1 ARG 73 HG3 -0.15 -0.02 0.06 -0.04 1.67 1.52 1auiA1 ARG 73 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1auiA1 ARG 73 HD3 -0.11 -0.07 -0.02 -0.04 3.22 2.97 1auiA1 GLN 74 H 0.07 0.25 -0.51 -0.55 8.47 7.73 1auiA1 GLN 74 HA 0.06 0.02 0.62 -0.75 4.36 4.30 1auiA1 GLN 74 HB2 0.04 0.13 0.12 -0.04 2.15 2.40 1auiA1 GLN 74 HB3 0.04 -0.11 0.13 -0.04 2.02 2.03 1auiA1 GLN 74 HG2 0.02 0.22 0.08 -0.04 2.40 2.68 1auiA1 GLN 74 HG3 0.02 -0.11 0.05 -0.04 2.39 2.30 1auiA1 GLN 74 HE21 -0.00 -0.06 0.03 -0.04 6.97 6.90 1auiA1 GLN 74 HE22 0.02 -0.01 0.09 -0.04 7.69 7.74 1auiA1 GLU 75 H 0.10 0.56 -0.25 -0.55 8.60 8.47 1auiA1 GLU 75 HA 0.07 -0.03 0.64 -0.75 4.29 4.22 1auiA1 GLU 75 HB2 0.07 0.24 0.19 -0.04 2.09 2.55 1auiA1 GLU 75 HB3 0.07 -0.15 0.18 -0.04 1.99 2.05 1auiA1 GLU 75 HG2 0.11 -0.10 0.06 -0.04 2.34 2.37 1auiA1 GLU 75 HG3 0.07 0.35 0.19 -0.04 2.34 2.91 1auiA1 LYS 76 H 0.04 0.02 0.13 -0.55 8.42 8.06 1auiA1 LYS 76 HA 0.06 0.17 0.63 -0.75 4.32 4.42 1auiA1 LYS 76 HB2 0.00 -0.00 -0.05 -0.04 1.87 1.78 1auiA1 LYS 76 HB3 0.01 -0.13 -0.01 -0.04 1.79 1.62 1auiA1 LYS 76 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 1auiA1 LYS 76 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 1auiA1 LYS 76 HD2 -0.00 -0.01 0.06 -0.04 1.69 1.70 1auiA1 LYS 76 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 1auiA1 LYS 76 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 1auiA1 LYS 76 HE3 0.02 0.03 0.04 -0.04 2.99 3.03 1auiA1 ASN 77 H 0.03 0.17 0.17 -0.55 8.53 8.35 1auiA1 ASN 77 HA -0.03 0.11 0.32 -0.75 4.76 4.40 1auiA1 ASN 77 HB2 0.01 -0.08 0.02 -0.04 2.88 2.79 1auiA1 ASN 77 HB3 -0.00 -0.07 -0.10 -0.04 2.79 2.58 1auiA1 ASN 77 HD21 0.03 0.36 -0.01 -0.04 7.03 7.37 1auiA1 ASN 77 HD22 0.02 0.45 0.14 -0.04 7.74 8.30 1auiA1 LEU 78 H 0.00 0.08 -0.22 -0.55 8.37 7.68 1auiA1 LEU 78 HA -0.01 0.23 0.75 -0.75 4.35 4.56 1auiA1 LEU 78 HB2 0.01 -0.03 -0.12 -0.04 1.64 1.45 1auiA1 LEU 78 HB3 0.00 -0.05 0.04 -0.04 1.64 1.60 1auiA1 LEU 78 HG -0.01 0.10 -0.28 -0.04 1.64 1.40 1auiA1 LEU 78 HD13 0.01 -0.01 -0.29 -0.04 0.93 0.60 1auiA1 LEU 78 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1auiA1 LEU 79 H -0.05 0.57 0.18 -0.55 8.37 8.51 1auiA1 LEU 79 HA -0.09 0.06 0.52 -0.75 4.35 4.08 1auiA1 LEU 79 HB2 -0.18 -0.10 0.05 -0.04 1.64 1.38 1auiA1 LEU 79 HB3 -0.39 0.04 0.00 -0.04 1.64 1.26 1auiA1 LEU 79 HG -0.05 0.13 0.06 -0.04 1.64 1.74 1auiA1 LEU 79 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.71 1auiA1 LEU 79 HD23 -0.04 0.00 0.06 -0.04 0.89 0.87 1auiA1 ASP 80 H -0.16 0.26 0.18 -0.55 8.40 8.14 1auiA1 ASP 80 HA -0.07 0.19 0.98 -0.75 4.63 4.97 1auiA1 ASP 80 HB2 -0.05 0.00 0.18 -0.04 2.71 2.79 1auiA1 ASP 80 HB3 -0.04 -0.01 0.07 -0.04 2.70 2.67 1auiA1 ILE 81 H -0.07 0.66 0.28 -0.55 8.25 8.57 1auiA1 ILE 81 HA -0.12 0.22 0.94 -0.75 4.18 4.46 1auiA1 ILE 81 HB -0.07 -0.09 -0.10 -0.04 1.89 1.58 1auiA1 ILE 81 HG12 -0.91 0.13 -0.14 -0.04 1.49 0.54 1auiA1 ILE 81 HG13 -0.51 -0.15 -0.70 -0.04 1.21 -0.18 1auiA1 ILE 81 HG23 0.06 0.05 -0.17 -0.04 0.93 0.83 1auiA1 ILE 81 HD13 -0.25 -0.00 -0.23 -0.04 0.88 0.36 1auiA1 ASP 82 H 0.03 0.25 0.15 -0.55 8.40 8.28 1auiA1 ASP 82 HA 0.03 -0.03 0.86 -0.75 4.63 4.75 1auiA1 ASP 82 HB2 0.04 0.03 0.10 -0.04 2.71 2.84 1auiA1 ASP 82 HB3 0.02 0.27 0.00 -0.04 2.70 2.95 1auiA1 ALA 83 H 0.03 0.05 0.17 -0.55 8.40 8.11 1auiA1 ALA 83 HA 0.04 0.14 0.36 -0.75 4.34 4.13 1auiA1 ALA 83 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.34 1auiA1 PRO 84 HA -0.09 0.21 0.54 -0.51 4.44 4.59 1auiA1 PRO 84 HB2 -0.06 0.05 0.01 -0.04 2.28 2.24 1auiA1 PRO 84 HB3 -0.08 0.02 0.19 -0.04 2.02 2.11 1auiA1 PRO 84 HG2 -0.05 0.05 0.14 -0.04 2.03 2.13 1auiA1 PRO 84 HG3 -0.08 -0.11 0.16 -0.04 2.03 1.96 1auiA1 PRO 84 HD2 -0.03 0.10 0.17 -0.04 3.68 3.88 1auiA1 PRO 84 HD3 -0.04 0.13 0.65 -0.04 3.65 4.35 1auiA1 VAL 85 H -0.00 0.47 0.38 -0.55 8.24 8.53 1auiA1 VAL 85 HA -0.07 0.29 0.72 -0.75 4.13 4.31 1auiA1 VAL 85 HB 0.04 0.30 -0.23 -0.04 2.12 2.19 1auiA1 VAL 85 HG13 0.07 -0.07 -0.19 -0.04 0.97 0.73 1auiA1 VAL 85 HG23 0.01 -0.01 -0.33 -0.04 0.95 0.58 1auiA1 THR 86 H -0.26 0.66 0.30 -0.55 8.28 8.43 1auiA1 THR 86 HA -0.18 0.30 1.11 -0.75 4.39 4.87 1auiA1 THR 86 HB -1.01 -0.02 0.22 -0.04 4.32 3.47 1auiA1 THR 86 HG23 -0.24 -0.03 -0.13 -0.04 1.22 0.77 1auiA1 VAL 87 H -0.13 0.66 0.26 -0.55 8.24 8.48 1auiA1 VAL 87 HA -0.14 0.26 0.97 -0.75 4.13 4.46 1auiA1 VAL 87 HB -0.11 -0.09 0.02 -0.04 2.12 1.91 1auiA1 VAL 87 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.67 1auiA1 VAL 87 HG23 -0.09 0.00 -0.20 -0.04 0.95 0.62 1auiA1 CYS 88 H -0.23 0.72 0.40 -0.55 8.50 8.84 1auiA1 CYS 88 HA -0.11 0.11 0.97 -0.75 4.58 4.80 1auiA1 CYS 88 HB2 -0.61 -0.07 0.03 -0.04 2.97 2.29 1auiA1 CYS 88 HB3 -0.15 0.04 -0.00 -0.04 2.97 2.82 1auiA1 GLY 89 H -0.05 0.18 0.02 -0.55 8.43 8.03 1auiA1 GLY 89 HA2 -0.02 0.11 0.49 -0.51 4.01 4.07 1auiA1 GLY 89 HA3 -0.06 0.18 0.19 -0.51 4.01 3.81 1auiA1 ASP 90 H -0.22 0.10 0.21 -0.55 8.40 7.94 1auiA1 ASP 90 HA -0.31 0.32 0.45 -0.75 4.63 4.34 1auiA1 ASP 90 HB2 -1.00 -0.09 0.03 -0.04 2.71 1.62 1auiA1 ASP 90 HB3 -0.56 0.04 0.00 -0.04 2.70 2.15 1auiA1 ILE 91 H -0.38 0.61 0.35 -0.55 8.25 8.28 1auiA1 ILE 91 HA -0.08 0.27 0.66 -0.75 4.18 4.28 1auiA1 ILE 91 HB 0.02 -0.11 0.20 -0.04 1.89 1.96 1auiA1 ILE 91 HG12 0.15 0.10 -0.13 -0.04 1.49 1.56 1auiA1 ILE 91 HG13 0.17 -0.06 -0.08 -0.04 1.21 1.20 1auiA1 ILE 91 HG23 0.09 -0.06 -0.17 -0.04 0.93 0.74 1auiA1 ILE 91 HD13 0.13 0.04 -0.23 -0.04 0.88 0.78 1auiA1 HIS 92 H -0.33 0.45 0.15 -0.55 8.41 8.13 1auiA1 HIS 92 HA -0.12 0.15 -0.01 -0.75 4.63 3.89 1auiA1 HIS 92 HB2 -0.03 0.07 -0.44 -0.04 3.26 2.82 1auiA1 HIS 92 HB3 0.03 -0.07 0.21 -0.04 3.20 3.32 1auiA1 HIS 92 HD2 -0.34 -0.03 -0.14 -0.04 6.97 6.41 1auiA1 HIS 92 HE1 -1.21 -0.07 0.03 -0.04 7.75 6.45 1auiA1 GLY 93 H 0.07 0.64 -0.11 -0.55 8.43 8.48 1auiA1 GLY 93 HA2 0.18 0.08 0.06 -0.51 4.01 3.82 1auiA1 GLY 93 HA3 0.14 -0.08 0.08 -0.51 4.01 3.64 1auiA1 GLN 94 H 0.14 0.41 -0.68 -0.55 8.47 7.80 1auiA1 GLN 94 HA 0.27 0.07 0.65 -0.75 4.36 4.60 1auiA1 GLN 94 HB2 0.13 0.19 0.16 -0.04 2.15 2.59 1auiA1 GLN 94 HB3 0.18 -0.06 0.16 -0.04 2.02 2.26 1auiA1 GLN 94 HG2 0.11 -0.08 0.02 -0.04 2.40 2.40 1auiA1 GLN 94 HG3 0.13 0.26 -0.03 -0.04 2.39 2.71 1auiA1 GLN 94 HE21 0.16 0.33 -0.30 -0.04 6.97 7.12 1auiA1 GLN 94 HE22 0.16 -0.13 0.01 -0.04 7.69 7.69 1auiA1 PHE 95 H 0.47 0.39 -0.39 -0.55 8.34 8.26 1auiA1 PHE 95 HA -0.00 0.04 0.28 -0.75 4.62 4.18 1auiA1 PHE 95 HB2 0.08 0.07 0.09 -0.04 3.15 3.34 1auiA1 PHE 95 HB3 -0.31 0.04 0.06 -0.04 3.06 2.81 1auiA1 PHE 95 HD2 -0.80 -0.01 -0.23 -0.04 7.28 6.20 1auiA1 PHE 95 HE2 -0.33 0.06 -0.20 -0.04 7.38 6.87 1auiA1 PHE 95 HZ -0.46 0.03 -0.07 -0.04 7.32 6.78 1auiA1 PHE 96 H 0.30 0.12 -0.25 -0.55 8.34 7.96 1auiA1 PHE 96 HA -0.13 0.09 0.46 -0.75 4.62 4.29 1auiA1 PHE 96 HB2 0.12 -0.02 -0.05 -0.04 3.15 3.16 1auiA1 PHE 96 HB3 0.04 0.17 0.04 -0.04 3.06 3.27 1auiA1 PHE 96 HD2 -0.19 -0.05 0.07 -0.04 7.28 7.07 1auiA1 PHE 96 HE2 -0.72 0.06 0.10 -0.04 7.38 6.78 1auiA1 PHE 96 HZ -0.13 0.14 0.06 -0.04 7.32 7.35 1auiA1 ASP 97 H 0.17 0.31 -0.26 -0.55 8.40 8.07 1auiA1 ASP 97 HA 0.17 0.11 0.60 -0.75 4.63 4.76 1auiA1 ASP 97 HB2 0.18 0.11 0.15 -0.04 2.71 3.12 1auiA1 ASP 97 HB3 0.34 0.06 0.09 -0.04 2.70 3.15 1auiA1 LEU 98 H -0.05 0.30 -0.21 -0.55 8.37 7.86 1auiA1 LEU 98 HA -0.08 0.09 0.32 -0.75 4.35 3.92 1auiA1 LEU 98 HB2 -0.00 -0.04 0.00 -0.04 1.64 1.56 1auiA1 LEU 98 HB3 -0.26 0.20 0.16 -0.04 1.64 1.70 1auiA1 LEU 98 HG 0.06 0.01 -0.17 -0.04 1.64 1.49 1auiA1 LEU 98 HD13 -0.12 0.00 -0.04 -0.04 0.93 0.73 1auiA1 LEU 98 HD23 0.14 -0.02 -0.04 -0.04 0.89 0.93 1auiA1 MET 99 H -0.34 0.34 -0.24 -0.55 8.47 7.69 1auiA1 MET 99 HA -0.11 0.01 0.27 -0.75 4.52 3.93 1auiA1 MET 99 HB2 -0.19 0.15 0.08 -0.04 2.15 2.15 1auiA1 MET 99 HB3 -0.17 -0.02 -0.01 -0.04 2.03 1.79 1auiA1 MET 99 HG2 -0.98 0.14 0.04 -0.04 2.63 1.80 1auiA1 MET 99 HG3 -0.47 0.01 -0.01 -0.04 2.56 2.05 1auiA1 MET 99 HE3 -0.85 0.04 -0.16 -0.04 2.10 1.09 1auiA1 LYS 100 H -0.09 0.24 -0.40 -0.55 8.42 7.62 1auiA1 LYS 100 HA -0.09 0.01 0.42 -0.75 4.32 3.91 1auiA1 LYS 100 HB2 0.01 0.00 0.09 -0.04 1.87 1.92 1auiA1 LYS 100 HB3 -0.05 0.17 0.12 -0.04 1.79 1.99 1auiA1 LYS 100 HG2 0.12 0.11 -0.06 -0.04 1.46 1.59 1auiA1 LYS 100 HG3 -0.42 -0.02 -0.34 -0.04 1.46 0.64 1auiA1 LYS 100 HD2 -0.07 -0.06 0.08 -0.04 1.69 1.60 1auiA1 LYS 100 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1auiA1 LYS 100 HE2 0.07 0.00 -0.02 -0.04 2.99 3.01 1auiA1 LYS 100 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1auiA1 LEU 101 H -0.31 0.59 -0.16 -0.55 8.37 7.94 1auiA1 LEU 101 HA -0.98 0.01 0.39 -0.75 4.35 3.02 1auiA1 LEU 101 HB2 -0.22 0.06 0.05 -0.04 1.64 1.49 1auiA1 LEU 101 HB3 -0.32 0.12 0.15 -0.04 1.64 1.54 1auiA1 LEU 101 HG -0.18 -0.04 -0.08 -0.04 1.64 1.30 1auiA1 LEU 101 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.94 1auiA1 LEU 101 HD23 -0.41 -0.01 -0.35 -0.04 0.89 0.08 1auiA1 PHE 102 H -0.13 0.50 -0.19 -0.55 8.34 7.97 1auiA1 PHE 102 HA 0.07 0.08 0.39 -0.75 4.62 4.41 1auiA1 PHE 102 HB2 -0.06 0.08 0.06 -0.04 3.15 3.19 1auiA1 PHE 102 HB3 -0.02 -0.05 -0.06 -0.04 3.06 2.90 1auiA1 PHE 102 HD2 -0.17 0.09 -0.07 -0.04 7.28 7.08 1auiA1 PHE 102 HE2 -0.50 -0.02 -0.10 -0.04 7.38 6.71 1auiA1 PHE 102 HZ -0.24 -0.02 -0.09 -0.04 7.32 6.92 1auiA1 GLU 103 H -0.01 0.32 -0.38 -0.55 8.60 7.99 1auiA1 GLU 103 HA 0.04 -0.02 0.36 -0.75 4.29 3.91 1auiA1 GLU 103 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1auiA1 GLU 103 HB3 -0.06 0.15 0.16 -0.04 1.99 2.21 1auiA1 GLU 103 HG2 -0.00 -0.01 -0.06 -0.04 2.34 2.23 1auiA1 GLU 103 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.22 1auiA1 VAL 104 H -0.15 0.52 -0.09 -0.55 8.24 7.97 1auiA1 VAL 104 HA -0.04 -0.01 0.39 -0.75 4.13 3.72 1auiA1 VAL 104 HB -0.31 0.10 0.10 -0.04 2.12 1.96 1auiA1 VAL 104 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 1auiA1 VAL 104 HG23 -0.10 -0.01 -0.02 -0.04 0.95 0.77 1auiA1 GLY 105 H -0.00 0.45 -0.26 -0.55 8.43 8.07 1auiA1 GLY 105 HA2 -0.04 0.01 0.38 -0.51 4.01 3.85 1auiA1 GLY 105 HA3 0.08 -0.02 0.20 -0.51 4.01 3.76 1auiA1 GLY 106 H 0.12 0.43 -0.29 -0.55 8.43 8.14 1auiA1 GLY 106 HA2 0.06 -0.06 0.28 -0.51 4.01 3.77 1auiA1 GLY 106 HA3 0.04 0.20 0.83 -0.51 4.01 4.57 1auiA1 SER 107 H 0.05 0.05 0.10 -0.55 8.46 8.12 1auiA1 SER 107 HA 0.06 0.17 0.44 -0.75 4.49 4.40 1auiA1 SER 107 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 1auiA1 SER 107 HB3 -0.00 -0.07 0.12 -0.04 3.93 3.93 1auiA1 PRO 108 HA 0.06 0.30 0.50 -0.51 4.44 4.80 1auiA1 PRO 108 HB2 -0.58 0.05 0.02 -0.04 2.28 1.73 1auiA1 PRO 108 HB3 -0.18 0.07 0.05 -0.04 2.02 1.91 1auiA1 PRO 108 HG2 -0.23 -0.04 0.04 -0.04 2.03 1.76 1auiA1 PRO 108 HG3 -0.62 0.03 0.03 -0.04 2.03 1.42 1auiA1 PRO 108 HD2 -0.17 -0.01 0.21 -0.04 3.68 3.67 1auiA1 PRO 108 HD3 -0.12 0.30 0.15 -0.04 3.65 3.94 1auiA1 ALA 109 H -0.19 -0.03 -0.44 -0.55 8.40 7.20 1auiA1 ALA 109 HA -0.37 0.13 0.40 -0.75 4.34 3.75 1auiA1 ALA 109 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 1auiA1 ASN 110 H -0.08 0.15 -0.28 -0.55 8.53 7.77 1auiA1 ASN 110 HA -0.04 0.19 0.70 -0.75 4.76 4.86 1auiA1 ASN 110 HB2 -0.02 0.00 0.11 -0.04 2.88 2.93 1auiA1 ASN 110 HB3 -0.02 -0.05 -0.10 -0.04 2.79 2.59 1auiA1 ASN 110 HD21 -0.00 -0.08 -0.01 -0.04 7.03 6.90 1auiA1 ASN 110 HD22 -0.02 0.03 -0.07 -0.04 7.74 7.65 1auiA1 THR 111 H -0.08 0.13 -0.25 -0.55 8.28 7.54 1auiA1 THR 111 HA -0.06 0.13 0.83 -0.75 4.39 4.54 1auiA1 THR 111 HB 0.14 -0.05 -0.28 -0.04 4.32 4.08 1auiA1 THR 111 HG23 -0.31 0.08 -0.17 -0.04 1.22 0.78 1auiA1 ARG 112 H -0.06 0.13 0.14 -0.55 8.46 8.13 1auiA1 ARG 112 HA 0.04 0.33 0.91 -0.75 4.34 4.86 1auiA1 ARG 112 HB2 0.03 -0.04 0.21 -0.04 1.90 2.06 1auiA1 ARG 112 HB3 0.02 0.04 0.34 -0.04 1.80 2.16 1auiA1 ARG 112 HG2 0.24 -0.08 0.03 -0.04 1.67 1.82 1auiA1 ARG 112 HG3 0.19 0.02 0.22 -0.04 1.67 2.06 1auiA1 ARG 112 HD2 0.08 0.44 0.08 -0.04 3.22 3.78 1auiA1 ARG 112 HD3 0.18 -0.23 0.11 -0.04 3.22 3.23 1auiA1 TYR 113 H 0.18 0.75 0.48 -0.55 8.29 9.15 1auiA1 TYR 113 HA -0.01 0.22 1.06 -0.75 4.56 5.08 1auiA1 TYR 113 HB2 0.14 -0.00 0.12 -0.04 3.06 3.28 1auiA1 TYR 113 HB3 0.17 -0.06 -0.17 -0.04 2.98 2.88 1auiA1 TYR 113 HD2 -0.21 0.03 -0.18 -0.04 7.15 6.75 1auiA1 TYR 113 HE2 -0.04 0.01 -0.31 -0.04 6.85 6.46 1auiA1 LEU 114 H -0.04 0.65 0.33 -0.55 8.37 8.77 1auiA1 LEU 114 HA 0.26 0.24 0.98 -0.75 4.35 5.07 1auiA1 LEU 114 HB2 0.12 0.02 -0.24 -0.04 1.64 1.50 1auiA1 LEU 114 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 1auiA1 LEU 114 HG 0.05 -0.03 -0.51 -0.04 1.64 1.11 1auiA1 LEU 114 HD13 0.12 0.02 -0.26 -0.04 0.93 0.76 1auiA1 LEU 114 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.60 1auiA1 PHE 115 H 0.37 0.73 0.32 -0.55 8.34 9.21 1auiA1 PHE 115 HA 0.11 0.20 0.99 -0.75 4.62 5.16 1auiA1 PHE 115 HB2 0.18 0.04 0.20 -0.04 3.15 3.53 1auiA1 PHE 115 HB3 0.35 -0.11 -0.02 -0.04 3.06 3.24 1auiA1 PHE 115 HD2 0.11 0.11 -0.13 -0.04 7.28 7.33 1auiA1 PHE 115 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.11 1auiA1 PHE 115 HZ -0.74 0.01 -0.13 -0.04 7.32 6.43 1auiA1 LEU 116 H 0.10 0.74 0.25 -0.55 8.37 8.91 1auiA1 LEU 116 HA 0.09 0.14 0.45 -0.75 4.35 4.27 1auiA1 LEU 116 HB2 0.06 -0.05 0.04 -0.04 1.64 1.64 1auiA1 LEU 116 HB3 0.07 0.00 -0.02 -0.04 1.64 1.65 1auiA1 LEU 116 HG 0.00 0.18 -0.14 -0.04 1.64 1.64 1auiA1 LEU 116 HD13 -0.02 0.01 -0.31 -0.04 0.93 0.56 1auiA1 LEU 116 HD23 0.02 -0.01 -0.39 -0.04 0.89 0.47 1auiA1 GLY 117 H 0.01 0.06 -0.41 -0.55 8.43 7.55 1auiA1 GLY 117 HA2 -0.77 0.14 0.14 -0.51 4.01 3.02 1auiA1 GLY 117 HA3 -0.45 0.23 0.57 -0.51 4.01 3.85 1auiA1 ASP 118 H -0.78 0.04 0.18 -0.55 8.40 7.28 1auiA1 ASP 118 HA -0.53 -0.06 0.43 -0.75 4.63 3.72 1auiA1 ASP 118 HB2 -0.42 0.26 -0.17 -0.04 2.71 2.33 1auiA1 ASP 118 HB3 -1.02 -0.02 0.31 -0.04 2.70 1.93 1auiA1 TYR 119 H -0.70 0.12 0.08 -0.55 8.29 7.24 1auiA1 TYR 119 HA -0.13 0.13 0.61 -0.75 4.56 4.42 1auiA1 TYR 119 HB2 -0.18 -0.00 -0.03 -0.04 3.06 2.81 1auiA1 TYR 119 HB3 -0.04 0.01 -0.07 -0.04 2.98 2.84 1auiA1 TYR 119 HD2 -0.12 0.00 -0.08 -0.04 7.15 6.92 1auiA1 TYR 119 HE2 0.03 0.15 -0.09 -0.04 6.85 6.90 1auiA1 VAL 120 H -0.22 0.00 0.00 -0.55 8.24 7.47 1auiA1 VAL 120 HA -0.04 0.14 0.87 -0.75 4.13 4.35 1auiA1 VAL 120 HB -0.46 -0.12 0.12 -0.04 2.12 1.62 1auiA1 VAL 120 HG13 -0.52 0.02 -0.16 -0.04 0.97 0.26 1auiA1 VAL 120 HG23 -0.15 0.01 -0.11 -0.04 0.95 0.66 1auiA1 ASP 121 H 0.12 0.03 0.08 -0.55 8.40 8.08 1auiA1 ASP 121 HA 0.19 -0.08 0.36 -0.75 4.63 4.35 1auiA1 ASP 121 HB2 -0.07 0.26 -0.12 -0.04 2.71 2.73 1auiA1 ASP 121 HB3 -0.09 0.06 0.02 -0.04 2.70 2.65 1auiA1 ARG 122 H -0.02 0.02 0.11 -0.55 8.46 8.02 1auiA1 ARG 122 HA -0.21 0.02 0.44 -0.75 4.34 3.84 1auiA1 ARG 122 HB2 -0.18 0.16 0.36 -0.04 1.90 2.20 1auiA1 ARG 122 HB3 -0.31 -0.03 0.08 -0.04 1.80 1.51 1auiA1 ARG 122 HG2 -0.66 0.01 -0.51 -0.04 1.67 0.48 1auiA1 ARG 122 HG3 -0.69 0.04 -0.05 -0.04 1.67 0.93 1auiA1 ARG 122 HD2 -0.33 -0.10 0.10 -0.04 3.22 2.85 1auiA1 ARG 122 HD3 -0.91 0.02 -0.02 -0.04 3.22 2.27 1auiA1 GLY 123 H -0.03 0.56 -0.41 -0.55 8.43 8.00 1auiA1 GLY 123 HA2 -0.32 0.11 0.68 -0.51 4.01 3.97 1auiA1 GLY 123 HA3 -0.04 0.22 0.21 -0.51 4.01 3.90 1auiA1 TYR 124 H -0.42 0.24 0.12 -0.55 8.29 7.68 1auiA1 TYR 124 HA -0.24 0.08 0.65 -0.75 4.56 4.29 1auiA1 TYR 124 HB2 -0.76 0.09 0.10 -0.04 3.06 2.46 1auiA1 TYR 124 HB3 -1.22 0.03 0.16 -0.04 2.98 1.91 1auiA1 TYR 124 HD2 -0.44 0.03 -0.11 -0.04 7.15 6.58 1auiA1 TYR 124 HE2 -0.37 0.01 -0.11 -0.04 6.85 6.34 1auiA1 PHE 125 H 0.09 0.36 -0.19 -0.55 8.34 8.04 1auiA1 PHE 125 HA 0.20 0.22 0.82 -0.75 4.62 5.11 1auiA1 PHE 125 HB2 0.26 -0.08 0.23 -0.04 3.15 3.52 1auiA1 PHE 125 HB3 0.15 -0.00 0.18 -0.04 3.06 3.34 1auiA1 PHE 125 HD2 0.30 -0.00 0.06 -0.04 7.28 7.60 1auiA1 PHE 125 HE2 0.20 0.06 -0.03 -0.04 7.38 7.57 1auiA1 PHE 125 HZ 0.38 0.29 -0.09 -0.04 7.32 7.85 1auiA1 SER 126 H 0.23 0.26 -0.18 -0.55 8.46 8.22 1auiA1 SER 126 HA 0.17 0.11 0.38 -0.75 4.49 4.39 1auiA1 SER 126 HB2 0.52 0.05 0.06 -0.04 3.95 4.55 1auiA1 SER 126 HB3 0.03 -0.01 0.00 -0.04 3.93 3.92 1auiA1 ILE 127 H 0.26 0.18 -0.08 -0.55 8.25 8.06 1auiA1 ILE 127 HA 0.24 0.10 0.53 -0.75 4.18 4.30 1auiA1 ILE 127 HB 0.15 -0.02 0.00 -0.04 1.89 1.98 1auiA1 ILE 127 HG12 -0.07 0.02 -0.05 -0.04 1.49 1.35 1auiA1 ILE 127 HG13 -0.09 0.03 -0.07 -0.04 1.21 1.04 1auiA1 ILE 127 HG23 0.20 0.03 -0.13 -0.04 0.93 1.00 1auiA1 ILE 127 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.77 1auiA1 GLU 128 H 0.10 0.12 -0.43 -0.55 8.60 7.84 1auiA1 GLU 128 HA -0.10 0.10 0.38 -0.75 4.29 3.91 1auiA1 GLU 128 HB2 -0.27 0.08 0.08 -0.04 2.09 1.94 1auiA1 GLU 128 HB3 -1.45 0.04 -0.09 -0.04 1.99 0.44 1auiA1 GLU 128 HG2 -0.45 0.17 0.02 -0.04 2.34 2.05 1auiA1 GLU 128 HG3 -0.18 0.02 -0.02 -0.04 2.34 2.12 1auiA1 CYS 129 H 0.17 0.37 -0.07 -0.55 8.50 8.42 1auiA1 CYS 129 HA 0.41 0.08 0.45 -0.75 4.58 4.76 1auiA1 CYS 129 HB2 0.15 0.09 0.16 -0.04 2.97 3.33 1auiA1 CYS 129 HB3 0.15 0.01 -0.03 -0.04 2.97 3.06 1auiA1 VAL 130 H 0.04 0.43 -0.23 -0.55 8.24 7.93 1auiA1 VAL 130 HA -0.06 0.05 0.30 -0.75 4.13 3.67 1auiA1 VAL 130 HB -0.15 0.04 0.07 -0.04 2.12 2.04 1auiA1 VAL 130 HG13 -1.15 0.01 -0.20 -0.04 0.97 -0.41 1auiA1 VAL 130 HG23 -0.11 0.04 -0.04 -0.04 0.95 0.80 1auiA1 LEU 131 H -0.02 0.57 -0.14 -0.55 8.37 8.24 1auiA1 LEU 131 HA -0.03 0.01 0.34 -0.75 4.35 3.91 1auiA1 LEU 131 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 1auiA1 LEU 131 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 1auiA1 LEU 131 HG -0.12 0.15 0.09 -0.04 1.64 1.72 1auiA1 LEU 131 HD13 -0.13 -0.03 -0.07 -0.04 0.93 0.66 1auiA1 LEU 131 HD23 -0.16 -0.03 0.01 -0.04 0.89 0.66 1auiA1 TYR 132 H 0.24 0.60 -0.28 -0.55 8.29 8.29 1auiA1 TYR 132 HA 0.05 0.00 0.40 -0.75 4.56 4.26 1auiA1 TYR 132 HB2 0.30 0.08 0.07 -0.04 3.06 3.47 1auiA1 TYR 132 HB3 0.24 0.04 0.09 -0.04 2.98 3.30 1auiA1 TYR 132 HD2 0.09 -0.01 -0.13 -0.04 7.15 7.07 1auiA1 TYR 132 HE2 -0.19 0.05 -0.03 -0.04 6.85 6.64 1auiA1 LEU 133 H 0.17 0.71 -0.05 -0.55 8.37 8.64 1auiA1 LEU 133 HA -0.15 0.03 0.37 -0.75 4.35 3.84 1auiA1 LEU 133 HB2 0.17 0.02 0.07 -0.04 1.64 1.85 1auiA1 LEU 133 HB3 -0.21 0.01 -0.11 -0.04 1.64 1.28 1auiA1 LEU 133 HG -0.02 0.04 0.03 -0.04 1.64 1.65 1auiA1 LEU 133 HD13 -0.45 -0.03 -0.13 -0.04 0.93 0.27 1auiA1 LEU 133 HD23 -0.55 0.00 -0.07 -0.04 0.89 0.23 1auiA1 TRP 134 H 0.46 0.67 -0.16 -0.55 7.97 8.39 1auiA1 TRP 134 HA -0.10 0.08 0.46 -0.75 4.62 4.31 1auiA1 TRP 134 HB2 -0.04 0.17 0.05 -0.04 3.23 3.36 1auiA1 TRP 134 HB3 -0.03 0.05 -0.15 -0.04 3.23 3.05 1auiA1 TRP 134 HD1 0.00 0.09 0.10 -0.04 7.22 7.37 1auiA1 TRP 134 HE1 0.05 0.03 -0.07 -0.04 10.20 10.17 1auiA1 TRP 134 HE3 -0.17 -0.04 -0.07 -0.04 7.59 7.27 1auiA1 TRP 134 HZ2 0.32 0.07 -0.23 -0.04 7.44 7.56 1auiA1 TRP 134 HZ3 -0.55 -0.08 -0.11 -0.04 7.13 6.36 1auiA1 TRP 134 HH2 0.07 -0.02 -0.09 -0.04 7.19 7.10 1auiA1 ALA 135 H 0.04 0.42 -0.35 -0.55 8.40 7.96 1auiA1 ALA 135 HA -0.04 0.02 0.52 -0.75 4.34 4.08 1auiA1 ALA 135 HB3 -0.17 0.02 0.07 -0.04 1.41 1.29 1auiA1 LEU 136 H -0.28 0.48 -0.13 -0.55 8.37 7.90 1auiA1 LEU 136 HA -0.22 -0.02 0.52 -0.75 4.35 3.89 1auiA1 LEU 136 HB2 -0.23 0.14 0.08 -0.04 1.64 1.59 1auiA1 LEU 136 HB3 -0.09 -0.00 -0.02 -0.04 1.64 1.49 1auiA1 LEU 136 HG -0.82 0.16 0.03 -0.04 1.64 0.97 1auiA1 LEU 136 HD13 -0.61 -0.01 -0.07 -0.04 0.93 0.20 1auiA1 LEU 136 HD23 -0.26 -0.03 -0.03 -0.04 0.89 0.53 1auiA1 LYS 137 H -0.16 0.36 -0.31 -0.55 8.42 7.76 1auiA1 LYS 137 HA -0.15 0.15 0.35 -0.75 4.32 3.91 1auiA1 LYS 137 HB2 -0.32 -0.01 0.02 -0.04 1.87 1.52 1auiA1 LYS 137 HB3 -0.29 0.03 0.07 -0.04 1.79 1.55 1auiA1 LYS 137 HG2 -0.34 -0.03 -0.04 -0.04 1.46 1.01 1auiA1 LYS 137 HG3 -0.18 -0.01 -0.20 -0.04 1.46 1.03 1auiA1 LYS 137 HD2 -0.21 0.02 0.08 -0.04 1.69 1.55 1auiA1 LYS 137 HD3 -0.22 -0.06 0.01 -0.04 1.68 1.37 1auiA1 LYS 137 HE2 -0.10 -0.09 0.05 -0.04 2.99 2.81 1auiA1 LYS 137 HE3 -0.09 -0.04 0.00 -0.04 2.99 2.82 1auiA1 ILE 138 H -0.10 0.39 -0.15 -0.55 8.25 7.84 1auiA1 ILE 138 HA -0.05 0.05 0.51 -0.75 4.18 3.93 1auiA1 ILE 138 HB -0.03 0.09 0.22 -0.04 1.89 2.12 1auiA1 ILE 138 HG12 0.05 -0.03 -0.12 -0.04 1.49 1.35 1auiA1 ILE 138 HG13 0.02 0.18 0.08 -0.04 1.21 1.44 1auiA1 ILE 138 HG23 0.08 -0.02 -0.02 -0.04 0.93 0.92 1auiA1 ILE 138 HD13 0.20 -0.02 0.05 -0.04 0.88 1.06 1auiA1 LEU 139 H -0.21 0.34 -0.21 -0.55 8.37 7.74 1auiA1 LEU 139 HA -0.26 0.01 0.41 -0.75 4.35 3.75 1auiA1 LEU 139 HB2 -0.36 0.01 0.13 -0.04 1.64 1.38 1auiA1 LEU 139 HB3 -0.79 0.06 0.07 -0.04 1.64 0.94 1auiA1 LEU 139 HG -1.04 0.03 -0.09 -0.04 1.64 0.49 1auiA1 LEU 139 HD13 -0.24 0.00 0.06 -0.04 0.93 0.71 1auiA1 LEU 139 HD23 -0.46 -0.04 -0.02 -0.04 0.89 0.33 1auiA1 TYR 140 H -0.18 0.62 -0.11 -0.55 8.29 8.08 1auiA1 TYR 140 HA -0.09 0.12 0.79 -0.75 4.56 4.63 1auiA1 TYR 140 HB2 -0.14 0.07 0.23 -0.04 3.06 3.18 1auiA1 TYR 140 HB3 -0.10 -0.08 0.16 -0.04 2.98 2.92 1auiA1 TYR 140 HD2 -0.11 0.05 0.02 -0.04 7.15 7.07 1auiA1 TYR 140 HE2 -0.11 -0.07 -0.06 -0.04 6.85 6.57 1auiA1 PRO 141 HA -0.14 0.16 0.38 -0.51 4.44 4.33 1auiA1 PRO 141 HB2 -0.03 -0.05 0.11 -0.04 2.28 2.26 1auiA1 PRO 141 HB3 -0.06 0.15 0.19 -0.04 2.02 2.25 1auiA1 PRO 141 HG2 -0.02 -0.08 0.05 -0.04 2.03 1.93 1auiA1 PRO 141 HG3 -0.03 0.01 0.05 -0.04 2.03 2.02 1auiA1 PRO 141 HD2 -0.04 0.08 -0.13 -0.04 3.68 3.55 1auiA1 PRO 141 HD3 -0.09 0.38 -0.40 -0.04 3.65 3.50 1auiA1 LYS 142 H -0.05 0.07 -0.35 -0.55 8.42 7.52 1auiA1 LYS 142 HA -0.00 0.25 0.86 -0.75 4.32 4.67 1auiA1 LYS 142 HB2 0.03 -0.01 0.03 -0.04 1.87 1.87 1auiA1 LYS 142 HB3 0.10 -0.02 0.16 -0.04 1.79 1.98 1auiA1 LYS 142 HG2 0.03 -0.03 -0.23 -0.04 1.46 1.19 1auiA1 LYS 142 HG3 0.05 -0.04 -0.02 -0.04 1.46 1.40 1auiA1 LYS 142 HD2 0.13 -0.05 0.04 -0.04 1.69 1.76 1auiA1 LYS 142 HD3 0.18 0.15 -0.02 -0.04 1.68 1.96 1auiA1 LYS 142 HE2 0.06 0.03 -0.07 -0.04 2.99 2.97 1auiA1 LYS 142 HE3 0.06 -0.07 -0.01 -0.04 2.99 2.93 1auiA1 THR 143 H -0.25 0.36 -0.03 -0.55 8.28 7.81 1auiA1 THR 143 HA -0.03 0.15 0.92 -0.75 4.39 4.68 1auiA1 THR 143 HB -0.03 0.04 0.11 -0.04 4.32 4.39 1auiA1 THR 143 HG23 0.02 -0.03 -0.20 -0.04 1.22 0.97 1auiA1 LEU 144 H -0.44 0.49 0.22 -0.55 8.37 8.10 1auiA1 LEU 144 HA 0.04 0.07 1.04 -0.75 4.35 4.75 1auiA1 LEU 144 HB2 -0.00 0.00 0.00 -0.04 1.64 1.60 1auiA1 LEU 144 HB3 -0.08 0.08 0.05 -0.04 1.64 1.65 1auiA1 LEU 144 HG 0.23 0.02 -0.12 -0.04 1.64 1.73 1auiA1 LEU 144 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 1auiA1 LEU 144 HD23 -0.11 -0.04 -0.36 -0.04 0.89 0.35 1auiA1 PHE 145 H 0.25 0.80 0.30 -0.55 8.34 9.13 1auiA1 PHE 145 HA 0.02 0.23 1.00 -0.75 4.62 5.10 1auiA1 PHE 145 HB2 0.07 -0.03 0.07 -0.04 3.15 3.23 1auiA1 PHE 145 HB3 0.04 -0.01 -0.03 -0.04 3.06 3.01 1auiA1 PHE 145 HD2 0.03 0.05 -0.10 -0.04 7.28 7.22 1auiA1 PHE 145 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 1auiA1 PHE 145 HZ 0.03 0.07 -0.06 -0.04 7.32 7.31 1auiA1 LEU 146 H 0.13 0.30 0.16 -0.55 8.37 8.42 1auiA1 LEU 146 HA 0.25 0.08 1.05 -0.75 4.35 4.98 1auiA1 LEU 146 HB2 -0.21 0.06 0.08 -0.04 1.64 1.52 1auiA1 LEU 146 HB3 -0.10 -0.01 -0.08 -0.04 1.64 1.42 1auiA1 LEU 146 HG -0.20 0.03 -0.36 -0.04 1.64 1.06 1auiA1 LEU 146 HD13 -0.91 0.01 -0.17 -0.04 0.93 -0.18 1auiA1 LEU 146 HD23 -0.44 -0.02 -0.14 -0.04 0.89 0.25 1auiA1 LEU 147 H 0.22 0.52 0.15 -0.55 8.37 8.72 1auiA1 LEU 147 HA 0.05 0.31 0.67 -0.75 4.35 4.62 1auiA1 LEU 147 HB2 0.06 -0.09 -0.15 -0.04 1.64 1.42 1auiA1 LEU 147 HB3 0.02 0.07 -0.10 -0.04 1.64 1.60 1auiA1 LEU 147 HG 0.08 0.00 -0.29 -0.04 1.64 1.39 1auiA1 LEU 147 HD13 0.02 -0.01 -0.34 -0.04 0.93 0.56 1auiA1 LEU 147 HD23 0.03 -0.01 -0.45 -0.04 0.89 0.42 1auiA1 ARG 148 H -0.02 0.50 0.18 -0.55 8.46 8.56 1auiA1 ARG 148 HA -0.10 -0.05 0.88 -0.75 4.34 4.32 1auiA1 ARG 148 HB2 -0.03 0.20 0.09 -0.04 1.90 2.12 1auiA1 ARG 148 HB3 -0.06 -0.04 0.15 -0.04 1.80 1.82 1auiA1 ARG 148 HG2 -0.11 0.03 0.05 -0.04 1.67 1.61 1auiA1 ARG 148 HG3 -0.07 -0.10 0.21 -0.04 1.67 1.66 1auiA1 ARG 148 HD2 -0.01 0.19 0.08 -0.04 3.22 3.44 1auiA1 ARG 148 HD3 -0.02 -0.12 0.03 -0.04 3.22 3.07 1auiA1 GLY 149 H -0.39 -0.06 0.27 -0.55 8.43 7.70 1auiA1 GLY 149 HA2 -0.81 0.38 0.93 -0.51 4.01 4.00 1auiA1 GLY 149 HA3 -0.91 -0.25 0.45 -0.51 4.01 2.80 1auiA1 ASN 150 H -0.64 0.27 0.17 -0.55 8.53 7.78 1auiA1 ASN 150 HA -0.32 0.17 0.37 -0.75 4.76 4.23 1auiA1 ASN 150 HB2 -1.55 0.01 0.03 -0.04 2.88 1.34 1auiA1 ASN 150 HB3 -1.14 0.23 -0.03 -0.04 2.79 1.81 1auiA1 ASN 150 HD21 -0.58 0.06 -0.03 -0.04 7.03 6.44 1auiA1 ASN 150 HD22 -2.66 0.01 -0.08 -0.04 7.74 4.97 1auiA1 HIS 151 H -0.14 -0.03 -0.20 -0.55 8.41 7.50 1auiA1 HIS 151 HA 0.02 0.22 0.55 -0.75 4.63 4.67 1auiA1 HIS 151 HB2 -0.16 -0.14 0.10 -0.04 3.26 3.03 1auiA1 HIS 151 HB3 -0.00 -0.08 0.02 -0.04 3.20 3.09 1auiA1 HIS 151 HD2 -0.08 -0.06 0.01 -0.04 6.97 6.79 1auiA1 HIS 151 HE1 -0.97 0.06 0.00 -0.04 7.75 6.80 1auiA1 GLU 152 H -0.20 0.35 -0.39 -0.55 8.60 7.82 1auiA1 GLU 152 HA -0.24 -0.00 0.43 -0.75 4.29 3.73 1auiA1 GLU 152 HB2 -0.31 0.12 0.29 -0.04 2.09 2.15 1auiA1 GLU 152 HB3 -0.48 0.15 0.25 -0.04 1.99 1.86 1auiA1 GLU 152 HG2 -0.62 0.19 0.10 -0.04 2.34 1.97 1auiA1 GLU 152 HG3 -1.41 -0.01 0.01 -0.04 2.34 0.88 1auiA1 CYS 153 H 0.20 0.59 0.04 -0.55 8.50 8.79 1auiA1 CYS 153 HA 0.22 0.21 0.75 -0.75 4.58 5.01 1auiA1 CYS 153 HB2 0.17 -0.11 0.13 -0.04 2.97 3.13 1auiA1 CYS 153 HB3 0.13 0.24 -0.24 -0.04 2.97 3.07 1auiA1 ARG 154 H 0.17 0.25 0.17 -0.55 8.46 8.50 1auiA1 ARG 154 HA 0.25 0.06 0.46 -0.75 4.34 4.35 1auiA1 ARG 154 HB2 0.17 0.04 0.11 -0.04 1.90 2.18 1auiA1 ARG 154 HB3 0.20 0.02 0.06 -0.04 1.80 2.05 1auiA1 ARG 154 HG2 0.06 -0.00 0.04 -0.04 1.67 1.73 1auiA1 ARG 154 HG3 0.11 0.00 0.14 -0.04 1.67 1.89 1auiA1 ARG 154 HD2 0.10 0.02 0.04 -0.04 3.22 3.35 1auiA1 ARG 154 HD3 0.10 -0.00 0.01 -0.04 3.22 3.29 1auiA1 HIS 155 H 0.27 0.14 -0.07 -0.55 8.41 8.20 1auiA1 HIS 155 HA 0.12 0.09 0.37 -0.75 4.63 4.45 1auiA1 HIS 155 HB2 0.08 -0.00 0.06 -0.04 3.26 3.35 1auiA1 HIS 155 HB3 0.12 0.01 0.04 -0.04 3.20 3.33 1auiA1 HIS 155 HD2 0.14 -0.02 -0.15 -0.04 6.97 6.89 1auiA1 HIS 155 HE1 -0.09 0.21 -0.34 -0.04 7.75 7.49 1auiA1 LEU 156 H 0.26 0.14 -0.19 -0.55 8.37 8.03 1auiA1 LEU 156 HA 0.10 0.25 0.88 -0.75 4.35 4.82 1auiA1 LEU 156 HB2 0.16 0.08 0.14 -0.04 1.64 1.98 1auiA1 LEU 156 HB3 0.26 -0.09 0.03 -0.04 1.64 1.80 1auiA1 LEU 156 HG 0.35 0.06 0.06 -0.04 1.64 2.07 1auiA1 LEU 156 HD13 0.50 0.02 -0.12 -0.04 0.93 1.28 1auiA1 LEU 156 HD23 -0.48 0.06 -0.17 -0.04 0.89 0.26 1auiA1 THR 157 H 0.31 0.43 -0.07 -0.55 8.28 8.40 1auiA1 THR 157 HA 0.45 -0.07 0.43 -0.75 4.39 4.45 1auiA1 THR 157 HB 0.74 -0.22 0.03 -0.04 4.32 4.83 1auiA1 THR 157 HG23 0.40 0.02 0.08 -0.04 1.22 1.68 1auiA1 GLU 158 H 0.23 0.43 -0.22 -0.55 8.60 8.49 1auiA1 GLU 158 HA 0.04 -0.03 0.66 -0.75 4.29 4.21 1auiA1 GLU 158 HB2 0.04 -0.05 0.05 -0.04 2.09 2.09 1auiA1 GLU 158 HB3 0.15 -0.02 0.11 -0.04 1.99 2.19 1auiA1 GLU 158 HG2 0.07 0.10 0.15 -0.04 2.34 2.62 1auiA1 GLU 158 HG3 0.04 0.05 -0.23 -0.04 2.34 2.16 1auiA1 TYR 159 H 0.13 0.11 -0.32 -0.55 8.29 7.67 1auiA1 TYR 159 HA -0.16 0.06 0.65 -0.75 4.56 4.36 1auiA1 TYR 159 HB2 -0.31 0.09 0.17 -0.04 3.06 2.97 1auiA1 TYR 159 HB3 -0.37 0.04 0.25 -0.04 2.98 2.85 1auiA1 TYR 159 HD2 -1.07 -0.01 0.00 -0.04 7.15 6.03 1auiA1 TYR 159 HE2 -0.31 -0.00 0.01 -0.04 6.85 6.51 1auiA1 PHE 160 H 0.25 0.59 0.13 -0.55 8.34 8.76 1auiA1 PHE 160 HA -0.01 0.20 0.74 -0.75 4.62 4.79 1auiA1 PHE 160 HB2 0.25 -0.02 0.14 -0.04 3.15 3.48 1auiA1 PHE 160 HB3 0.14 -0.30 0.26 -0.04 3.06 3.12 1auiA1 PHE 160 HD2 0.18 0.00 0.10 -0.04 7.28 7.52 1auiA1 PHE 160 HE2 0.16 0.00 0.06 -0.04 7.38 7.56 1auiA1 PHE 160 HZ 0.27 0.32 0.14 -0.04 7.32 8.01 1auiA1 THR 161 H 0.33 0.05 0.18 -0.55 8.28 8.28 1auiA1 THR 161 HA 0.15 0.29 0.40 -0.75 4.39 4.48 1auiA1 THR 161 HB 0.41 -0.04 0.13 -0.04 4.32 4.78 1auiA1 THR 161 HG23 0.16 0.03 0.04 -0.04 1.22 1.41 1auiA1 PHE 162 H 0.41 0.18 -0.12 -0.55 8.34 8.26 1auiA1 PHE 162 HA 0.13 -0.00 0.31 -0.75 4.62 4.31 1auiA1 PHE 162 HB2 0.21 -0.17 0.13 -0.04 3.15 3.28 1auiA1 PHE 162 HB3 0.27 0.14 0.13 -0.04 3.06 3.56 1auiA1 PHE 162 HD2 0.20 -0.01 -0.06 -0.04 7.28 7.38 1auiA1 PHE 162 HE2 -0.09 0.01 -0.21 -0.04 7.38 7.05 1auiA1 PHE 162 HZ -0.13 0.06 -0.11 -0.04 7.32 7.10 1auiA1 LYS 163 H 0.14 0.68 -0.02 -0.55 8.42 8.66 1auiA1 LYS 163 HA -0.47 -0.02 0.34 -0.75 4.32 3.41 1auiA1 LYS 163 HB2 -0.42 0.04 -0.02 -0.04 1.87 1.43 1auiA1 LYS 163 HB3 -0.23 0.14 0.10 -0.04 1.79 1.77 1auiA1 LYS 163 HG2 -0.51 -0.01 -0.24 -0.04 1.46 0.66 1auiA1 LYS 163 HG3 -1.63 -0.10 0.03 -0.04 1.46 -0.28 1auiA1 LYS 163 HD2 -0.46 0.01 -0.01 -0.04 1.69 1.19 1auiA1 LYS 163 HD3 -0.26 0.10 0.00 -0.04 1.68 1.48 1auiA1 LYS 163 HE2 -0.29 -0.02 -0.03 -0.04 2.99 2.62 1auiA1 LYS 163 HE3 -0.53 -0.07 -0.01 -0.04 2.99 2.34 1auiA1 GLN 164 H -0.12 0.22 -0.26 -0.55 8.47 7.76 1auiA1 GLN 164 HA -0.21 0.06 0.49 -0.75 4.36 3.95 1auiA1 GLN 164 HB2 -0.08 0.05 0.06 -0.04 2.15 2.14 1auiA1 GLN 164 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1auiA1 GLN 164 HG2 0.02 0.02 -0.02 -0.04 2.40 2.38 1auiA1 GLN 164 HG3 -0.07 -0.02 -0.25 -0.04 2.39 2.02 1auiA1 GLN 164 HE21 -0.05 -0.08 -0.00 -0.04 6.97 6.80 1auiA1 GLN 164 HE22 -0.02 0.42 0.02 -0.04 7.69 8.07 1auiA1 GLU 165 H -0.24 0.67 0.00 -0.55 8.60 8.49 1auiA1 GLU 165 HA -1.62 0.07 0.41 -0.75 4.29 2.40 1auiA1 GLU 165 HB2 -0.21 0.03 0.08 -0.04 2.09 1.94 1auiA1 GLU 165 HB3 -0.20 0.12 0.21 -0.04 1.99 2.08 1auiA1 GLU 165 HG2 -0.17 -0.04 -0.21 -0.04 2.34 1.87 1auiA1 GLU 165 HG3 -0.55 0.08 0.02 -0.04 2.34 1.85 1auiA1 CYS 166 H -0.44 0.51 -0.19 -0.55 8.50 7.82 1auiA1 CYS 166 HA -0.15 -0.04 0.33 -0.75 4.58 3.97 1auiA1 CYS 166 HB2 -0.27 0.19 0.04 -0.04 2.97 2.89 1auiA1 CYS 166 HB3 -0.14 -0.01 -0.04 -0.04 2.97 2.73 1auiA1 LYS 167 H -0.28 0.42 -0.32 -0.55 8.42 7.69 1auiA1 LYS 167 HA -0.13 -0.15 0.32 -0.75 4.32 3.61 1auiA1 LYS 167 HB2 -0.21 0.13 0.19 -0.04 1.87 1.94 1auiA1 LYS 167 HB3 -0.14 -0.00 -0.06 -0.04 1.79 1.55 1auiA1 LYS 167 HG2 -0.13 -0.20 -0.02 -0.04 1.46 1.07 1auiA1 LYS 167 HG3 -0.22 0.19 0.04 -0.04 1.46 1.43 1auiA1 LYS 167 HD2 -0.13 0.04 0.00 -0.04 1.69 1.56 1auiA1 LYS 167 HD3 -0.10 -0.02 0.01 -0.04 1.68 1.52 1auiA1 LYS 167 HE2 -0.17 0.03 -0.04 -0.04 2.99 2.77 1auiA1 LYS 167 HE3 -0.10 0.00 -0.00 -0.04 2.99 2.85 1auiA1 ILE 168 H -0.35 0.52 -0.19 -0.55 8.25 7.69 1auiA1 ILE 168 HA -0.15 0.02 0.39 -0.75 4.18 3.69 1auiA1 ILE 168 HB -0.61 -0.04 0.19 -0.04 1.89 1.38 1auiA1 ILE 168 HG12 -0.52 0.18 -0.06 -0.04 1.49 1.06 1auiA1 ILE 168 HG13 -0.33 0.02 0.01 -0.04 1.21 0.87 1auiA1 ILE 168 HG23 -0.06 -0.01 -0.06 -0.04 0.93 0.75 1auiA1 ILE 168 HD13 -0.13 -0.04 -0.05 -0.04 0.88 0.63 1auiA1 LYS 169 H -0.31 0.52 0.10 -0.55 8.42 8.17 1auiA1 LYS 169 HA -0.20 0.10 0.50 -0.75 4.32 3.96 1auiA1 LYS 169 HB2 -0.07 -0.07 0.06 -0.04 1.87 1.74 1auiA1 LYS 169 HB3 -0.26 -0.03 0.02 -0.04 1.79 1.48 1auiA1 LYS 169 HG2 0.01 0.06 0.03 -0.04 1.46 1.51 1auiA1 LYS 169 HG3 -0.35 0.03 0.13 -0.04 1.46 1.23 1auiA1 LYS 169 HD2 -0.06 -0.16 -0.03 -0.04 1.69 1.40 1auiA1 LYS 169 HD3 0.10 0.00 -0.01 -0.04 1.68 1.73 1auiA1 LYS 169 HE2 0.37 0.07 0.04 -0.04 2.99 3.43 1auiA1 LYS 169 HE3 -0.42 -0.03 0.07 -0.04 2.99 2.57 1auiA1 TYR 170 H -0.07 0.47 -0.19 -0.55 8.29 7.95 1auiA1 TYR 170 HA -0.05 0.18 0.91 -0.75 4.56 4.84 1auiA1 TYR 170 HB2 -0.10 -0.03 0.20 -0.04 3.06 3.09 1auiA1 TYR 170 HB3 -0.06 -0.15 0.12 -0.04 2.98 2.85 1auiA1 TYR 170 HD2 -0.06 -0.07 -0.06 -0.04 7.15 6.92 1auiA1 TYR 170 HE2 -0.01 0.06 -0.08 -0.04 6.85 6.77 1auiA1 SER 171 H 0.09 0.08 0.20 -0.55 8.46 8.29 1auiA1 SER 171 HA -0.03 0.29 0.46 -0.75 4.49 4.45 1auiA1 SER 171 HB2 -0.00 0.01 0.24 -0.04 3.95 4.15 1auiA1 SER 171 HB3 0.02 0.23 -0.14 -0.04 3.93 4.01 1auiA1 GLU 172 H -0.03 0.27 0.18 -0.55 8.60 8.47 1auiA1 GLU 172 HA -0.03 0.14 0.52 -0.75 4.29 4.17 1auiA1 GLU 172 HB2 -0.06 0.08 0.16 -0.04 2.09 2.23 1auiA1 GLU 172 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1auiA1 GLU 172 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 1auiA1 GLU 172 HG3 -0.15 0.06 0.06 -0.04 2.34 2.27 1auiA1 ARG 173 H -0.00 0.10 -0.14 -0.55 8.46 7.86 1auiA1 ARG 173 HA 0.00 0.12 0.29 -0.75 4.34 4.00 1auiA1 ARG 173 HB2 -0.00 0.04 0.09 -0.04 1.90 1.99 1auiA1 ARG 173 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.77 1auiA1 ARG 173 HG2 -0.02 0.01 -0.12 -0.04 1.67 1.50 1auiA1 ARG 173 HG3 -0.01 0.02 0.04 -0.04 1.67 1.68 1auiA1 ARG 173 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1auiA1 ARG 173 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1auiA1 VAL 174 H -0.02 0.13 -0.38 -0.55 8.24 7.42 1auiA1 VAL 174 HA -0.11 0.08 0.32 -0.75 4.13 3.67 1auiA1 VAL 174 HB -0.06 0.11 0.13 -0.04 2.12 2.27 1auiA1 VAL 174 HG13 -0.26 0.02 -0.13 -0.04 0.97 0.55 1auiA1 VAL 174 HG23 -0.11 0.00 -0.01 -0.04 0.95 0.78 1auiA1 TYR 175 H 0.02 0.28 -0.27 -0.55 8.29 7.78 1auiA1 TYR 175 HA -0.23 -0.00 0.30 -0.75 4.56 3.87 1auiA1 TYR 175 HB2 -0.22 0.02 0.14 -0.04 3.06 2.95 1auiA1 TYR 175 HB3 -0.12 0.19 0.24 -0.04 2.98 3.26 1auiA1 TYR 175 HD2 -0.24 0.01 -0.11 -0.04 7.15 6.76 1auiA1 TYR 175 HE2 0.10 -0.02 -0.12 -0.04 6.85 6.77 1auiA1 ASP 176 H 0.04 0.71 -0.12 -0.55 8.40 8.49 1auiA1 ASP 176 HA -0.13 0.02 0.43 -0.75 4.63 4.20 1auiA1 ASP 176 HB2 -0.00 0.07 0.10 -0.04 2.71 2.83 1auiA1 ASP 176 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 1auiA1 ALA 177 H -0.09 0.53 -0.18 -0.55 8.40 8.11 1auiA1 ALA 177 HA -0.07 0.03 0.39 -0.75 4.34 3.94 1auiA1 ALA 177 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 1auiA1 CYS 178 H -0.27 0.47 -0.34 -0.55 8.50 7.81 1auiA1 CYS 178 HA -0.50 0.06 0.44 -0.75 4.58 3.82 1auiA1 CYS 178 HB2 -0.41 0.15 0.10 -0.04 2.97 2.77 1auiA1 CYS 178 HB3 -1.11 -0.07 -0.06 -0.04 2.97 1.69 1auiA1 MET 179 H -0.38 0.41 -0.19 -0.55 8.47 7.77 1auiA1 MET 179 HA -0.21 0.01 0.33 -0.75 4.52 3.89 1auiA1 MET 179 HB2 -0.17 0.11 0.18 -0.04 2.15 2.23 1auiA1 MET 179 HB3 -0.06 -0.04 0.02 -0.04 2.03 1.91 1auiA1 MET 179 HG2 -0.86 0.23 -0.01 -0.04 2.63 1.95 1auiA1 MET 179 HG3 -0.30 -0.05 -0.03 -0.04 2.56 2.15 1auiA1 MET 179 HE3 -0.28 -0.01 -0.24 -0.04 2.10 1.53 1auiA1 ASP 180 H -0.09 0.45 -0.12 -0.55 8.40 8.09 1auiA1 ASP 180 HA 0.06 0.04 0.33 -0.75 4.63 4.31 1auiA1 ASP 180 HB2 -0.00 0.08 0.11 -0.04 2.71 2.85 1auiA1 ASP 180 HB3 0.05 0.01 -0.04 -0.04 2.70 2.69 1auiA1 ALA 181 H -0.03 0.46 -0.25 -0.55 8.40 8.04 1auiA1 ALA 181 HA 0.24 0.04 0.44 -0.75 4.34 4.31 1auiA1 ALA 181 HB3 0.32 0.00 0.06 -0.04 1.41 1.75 1auiA1 PHE 182 H 0.10 0.53 -0.22 -0.55 8.34 8.21 1auiA1 PHE 182 HA 0.26 -0.02 0.41 -0.75 4.62 4.52 1auiA1 PHE 182 HB2 0.06 0.04 0.09 -0.04 3.15 3.30 1auiA1 PHE 182 HB3 0.08 0.18 0.09 -0.04 3.06 3.37 1auiA1 PHE 182 HD2 0.18 -0.00 -0.23 -0.04 7.28 7.19 1auiA1 PHE 182 HE2 -0.45 -0.05 -0.09 -0.04 7.38 6.76 1auiA1 PHE 182 HZ -0.43 -0.11 -0.09 -0.04 7.32 6.65 1auiA1 ASP 183 H 0.21 0.30 -0.39 -0.55 8.40 7.97 1auiA1 ASP 183 HA 0.10 0.14 0.37 -0.75 4.63 4.48 1auiA1 ASP 183 HB2 0.17 0.14 0.02 -0.04 2.71 3.01 1auiA1 ASP 183 HB3 0.16 -0.10 -0.12 -0.04 2.70 2.60 1auiA1 CYS 184 H 0.21 0.29 -0.56 -0.55 8.50 7.89 1auiA1 CYS 184 HA 0.03 0.07 0.46 -0.75 4.58 4.39 1auiA1 CYS 184 HB2 0.21 0.11 0.09 -0.04 2.97 3.34 1auiA1 CYS 184 HB3 0.25 -0.05 -0.08 -0.04 2.97 3.05 1auiA1 LEU 185 H 0.09 0.25 -0.26 -0.55 8.37 7.90 1auiA1 LEU 185 HA -0.00 0.07 0.36 -0.75 4.35 4.02 1auiA1 LEU 185 HB2 0.05 0.08 0.13 -0.04 1.64 1.86 1auiA1 LEU 185 HB3 0.03 0.01 -0.22 -0.04 1.64 1.42 1auiA1 LEU 185 HG 0.27 0.04 -0.00 -0.04 1.64 1.91 1auiA1 LEU 185 HD13 0.18 -0.01 0.01 -0.04 0.93 1.07 1auiA1 LEU 185 HD23 -0.05 0.00 -0.21 -0.04 0.89 0.60 1auiA1 PRO 186 HA -0.06 0.03 0.49 -0.51 4.44 4.39 1auiA1 PRO 186 HB2 0.01 -0.10 0.04 -0.04 2.28 2.19 1auiA1 PRO 186 HB3 -0.01 0.13 0.15 -0.04 2.02 2.25 1auiA1 PRO 186 HG2 0.04 -0.10 0.11 -0.04 2.03 2.04 1auiA1 PRO 186 HG3 0.02 0.15 0.00 -0.04 2.03 2.16 1auiA1 PRO 186 HD2 0.01 0.21 0.32 -0.04 3.68 4.17 1auiA1 PRO 186 HD3 -0.00 0.27 0.25 -0.04 3.65 4.13 1auiA1 LEU 187 H -0.03 0.45 0.43 -0.55 8.37 8.67 1auiA1 LEU 187 HA -0.02 0.13 1.03 -0.75 4.35 4.74 1auiA1 LEU 187 HB2 -0.02 -0.00 0.11 -0.04 1.64 1.69 1auiA1 LEU 187 HB3 -0.01 -0.10 0.15 -0.04 1.64 1.63 1auiA1 LEU 187 HG -0.07 0.07 0.03 -0.04 1.64 1.63 1auiA1 LEU 187 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.83 1auiA1 LEU 187 HD23 -0.04 0.03 -0.00 -0.04 0.89 0.84 1auiA1 ALA 188 H -0.01 0.49 0.37 -0.55 8.40 8.70 1auiA1 ALA 188 HA -0.00 0.30 0.84 -0.75 4.34 4.73 1auiA1 ALA 188 HB3 0.00 -0.04 -0.01 -0.04 1.41 1.32 1auiA1 ALA 189 H 0.00 0.45 0.36 -0.55 8.40 8.67 1auiA1 ALA 189 HA -0.05 0.16 0.77 -0.75 4.34 4.47 1auiA1 ALA 189 HB3 -0.04 0.01 -0.18 -0.04 1.41 1.15 1auiA1 LEU 190 H -0.04 0.94 0.30 -0.55 8.37 9.02 1auiA1 LEU 190 HA 0.03 0.27 0.95 -0.75 4.35 4.84 1auiA1 LEU 190 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 1auiA1 LEU 190 HB3 -0.02 0.07 0.24 -0.04 1.64 1.89 1auiA1 LEU 190 HG -0.01 -0.19 -0.15 -0.04 1.64 1.25 1auiA1 LEU 190 HD13 -0.01 0.04 -0.16 -0.04 0.93 0.75 1auiA1 LEU 190 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1auiA1 MET 191 H 0.10 0.72 0.27 -0.55 8.47 9.00 1auiA1 MET 191 HA 0.05 0.36 1.13 -0.75 4.52 5.31 1auiA1 MET 191 HB2 0.06 0.02 -0.20 -0.04 2.15 1.99 1auiA1 MET 191 HB3 0.21 -0.04 0.00 -0.04 2.03 2.16 1auiA1 MET 191 HG2 0.09 0.10 -0.27 -0.04 2.63 2.51 1auiA1 MET 191 HG3 0.05 0.01 -0.24 -0.04 2.56 2.34 1auiA1 MET 191 HE3 -0.29 -0.00 -0.18 -0.04 2.10 1.59 1auiA1 ASN 192 H 0.07 1.01 0.41 -0.55 8.53 9.47 1auiA1 ASN 192 HA 0.05 0.03 0.37 -0.75 4.76 4.46 1auiA1 ASN 192 HB2 0.25 -0.03 -0.09 -0.04 2.88 2.97 1auiA1 ASN 192 HB3 0.27 0.08 0.09 -0.04 2.79 3.19 1auiA1 ASN 192 HD21 0.05 -0.00 0.02 -0.04 7.03 7.05 1auiA1 ASN 192 HD22 0.23 0.02 0.02 -0.04 7.74 7.97 1auiA1 GLN 193 H 0.00 0.11 -0.52 -0.55 8.47 7.51 1auiA1 GLN 193 HA -0.04 -0.02 0.16 -0.75 4.36 3.71 1auiA1 GLN 193 HB2 -0.05 0.19 -0.00 -0.04 2.15 2.25 1auiA1 GLN 193 HB3 -0.05 0.03 0.19 -0.04 2.02 2.14 1auiA1 GLN 193 HG2 -0.03 0.00 -0.03 -0.04 2.40 2.31 1auiA1 GLN 193 HG3 -0.02 -0.09 -0.25 -0.04 2.39 1.99 1auiA1 GLN 193 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1auiA1 GLN 193 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 1auiA1 GLN 194 H -0.11 0.31 -0.31 -0.55 8.47 7.80 1auiA1 GLN 194 HA -0.29 0.29 1.03 -0.75 4.36 4.65 1auiA1 GLN 194 HB2 -1.06 0.03 -0.10 -0.04 2.15 0.98 1auiA1 GLN 194 HB3 -0.95 -0.13 0.03 -0.04 2.02 0.94 1auiA1 GLN 194 HG2 -0.24 0.04 -0.07 -0.04 2.40 2.10 1auiA1 GLN 194 HG3 -0.15 0.38 -0.21 -0.04 2.39 2.37 1auiA1 GLN 194 HE21 -0.12 -0.03 -0.04 -0.04 6.97 6.74 1auiA1 GLN 194 HE22 -0.22 0.02 -0.02 -0.04 7.69 7.42 1auiA1 PHE 195 H -0.05 0.18 0.22 -0.55 8.34 8.14 1auiA1 PHE 195 HA -0.01 0.30 1.15 -0.75 4.62 5.31 1auiA1 PHE 195 HB2 -0.05 -0.09 0.02 -0.04 3.15 2.98 1auiA1 PHE 195 HB3 -0.04 0.07 -0.17 -0.04 3.06 2.88 1auiA1 PHE 195 HD2 -0.07 0.06 -0.13 -0.04 7.28 7.10 1auiA1 PHE 195 HE2 -0.42 0.01 -0.18 -0.04 7.38 6.75 1auiA1 PHE 195 HZ -0.66 0.00 -0.15 -0.04 7.32 6.47 1auiA1 LEU 196 H 0.14 0.51 0.32 -0.55 8.37 8.79 1auiA1 LEU 196 HA 0.07 0.18 0.85 -0.75 4.35 4.70 1auiA1 LEU 196 HB2 0.15 -0.02 -0.00 -0.04 1.64 1.74 1auiA1 LEU 196 HB3 0.07 -0.01 0.13 -0.04 1.64 1.79 1auiA1 LEU 196 HG -0.01 0.05 -0.38 -0.04 1.64 1.25 1auiA1 LEU 196 HD13 0.05 0.02 -0.03 -0.04 0.93 0.93 1auiA1 LEU 196 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.58 1auiA1 CYS 197 H 0.03 0.59 0.34 -0.55 8.50 8.92 1auiA1 CYS 197 HA 0.00 0.38 0.99 -0.75 4.58 5.20 1auiA1 CYS 197 HB2 0.01 -0.07 0.07 -0.04 2.97 2.94 1auiA1 CYS 197 HB3 -0.00 0.05 -0.07 -0.04 2.97 2.91 1auiA1 VAL 198 H -0.02 0.61 0.28 -0.55 8.24 8.56 1auiA1 VAL 198 HA -0.00 0.23 0.83 -0.75 4.13 4.44 1auiA1 VAL 198 HB -0.04 0.02 0.08 -0.04 2.12 2.14 1auiA1 VAL 198 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.80 1auiA1 VAL 198 HG23 -0.08 -0.02 -0.28 -0.04 0.95 0.53 1auiA1 HIS 199 H 0.04 0.25 0.19 -0.55 8.41 8.34 1auiA1 HIS 199 HA -0.07 0.03 0.76 -0.75 4.63 4.60 1auiA1 HIS 199 HB2 -0.13 0.31 0.33 -0.04 3.26 3.73 1auiA1 HIS 199 HB3 -0.19 -0.04 0.31 -0.04 3.20 3.24 1auiA1 HIS 199 HD2 -0.52 0.46 0.15 -0.04 6.97 7.02 1auiA1 HIS 199 HE1 -0.10 -0.10 -0.02 -0.04 7.75 7.48 1auiA1 GLY 200 H -0.09 0.48 0.29 -0.55 8.43 8.56 1auiA1 GLY 200 HA2 -0.26 0.08 0.64 -0.51 4.01 3.95 1auiA1 GLY 200 HA3 -0.20 -0.07 -0.03 -0.51 4.01 3.20 1auiA1 GLY 201 H -0.01 0.46 0.23 -0.55 8.43 8.57 1auiA1 GLY 201 HA2 -0.12 -0.01 0.09 -0.51 4.01 3.46 1auiA1 GLY 201 HA3 0.00 0.06 0.56 -0.51 4.01 4.13 1auiA1 LEU 202 H -0.76 0.07 -0.04 -0.55 8.37 7.09 1auiA1 LEU 202 HA -0.21 0.22 0.61 -0.75 4.35 4.21 1auiA1 LEU 202 HB2 -0.09 -0.07 -0.14 -0.04 1.64 1.30 1auiA1 LEU 202 HB3 -0.10 0.04 0.02 -0.04 1.64 1.56 1auiA1 LEU 202 HG -0.80 -0.02 -0.08 -0.04 1.64 0.70 1auiA1 LEU 202 HD13 -0.32 -0.00 -0.15 -0.04 0.93 0.42 1auiA1 LEU 202 HD23 -0.82 0.03 -0.22 -0.04 0.89 -0.16 1auiA1 SER 203 H -0.06 0.34 0.13 -0.55 8.46 8.31 1auiA1 SER 203 HA -0.22 0.21 0.81 -0.75 4.49 4.53 1auiA1 SER 203 HB2 -0.02 0.16 -0.16 -0.04 3.95 3.88 1auiA1 SER 203 HB3 -0.06 0.00 -0.04 -0.04 3.93 3.80 1auiA1 PRO 204 HA -0.60 0.10 0.37 -0.51 4.44 3.80 1auiA1 PRO 204 HB2 -0.36 0.03 -0.07 -0.04 2.28 1.83 1auiA1 PRO 204 HB3 -0.40 0.04 0.03 -0.04 2.02 1.65 1auiA1 PRO 204 HG2 -1.33 0.05 -0.03 -0.04 2.03 0.67 1auiA1 PRO 204 HG3 -1.74 0.02 -0.04 -0.04 2.03 0.23 1auiA1 PRO 204 HD2 -0.45 0.07 0.13 -0.04 3.68 3.39 1auiA1 PRO 204 HD3 -1.06 0.20 0.06 -0.04 3.65 2.81 1auiA1 GLU 205 H -0.20 0.04 -0.36 -0.55 8.60 7.54 1auiA1 GLU 205 HA -0.04 0.24 0.72 -0.75 4.29 4.45 1auiA1 GLU 205 HB2 -0.03 -0.05 -0.03 -0.04 2.09 1.95 1auiA1 GLU 205 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 1auiA1 GLU 205 HG2 -0.04 0.08 -0.11 -0.04 2.34 2.23 1auiA1 GLU 205 HG3 -0.08 -0.09 -0.15 -0.04 2.34 1.99 1auiA1 ILE 206 H -0.03 0.52 -0.56 -0.55 8.25 7.63 1auiA1 ILE 206 HA 0.07 0.13 0.88 -0.75 4.18 4.51 1auiA1 ILE 206 HB 0.01 -0.08 0.03 -0.04 1.89 1.81 1auiA1 ILE 206 HG12 0.05 -0.03 -0.15 -0.04 1.49 1.32 1auiA1 ILE 206 HG13 0.03 0.09 -0.33 -0.04 1.21 0.96 1auiA1 ILE 206 HG23 0.17 0.02 -0.18 -0.04 0.93 0.90 1auiA1 ILE 206 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 1auiA1 ASN 207 H 0.10 0.09 0.01 -0.55 8.53 8.18 1auiA1 ASN 207 HA 0.24 0.26 0.98 -0.75 4.76 5.50 1auiA1 ASN 207 HB2 0.08 -0.04 0.03 -0.04 2.88 2.91 1auiA1 ASN 207 HB3 0.03 0.03 0.03 -0.04 2.79 2.85 1auiA1 ASN 207 HD21 0.06 0.07 -0.07 -0.04 7.03 7.05 1auiA1 ASN 207 HD22 0.10 0.01 -0.03 -0.04 7.74 7.77 1auiA1 THR 208 H 0.11 0.07 0.12 -0.55 8.28 8.02 1auiA1 THR 208 HA -0.17 0.35 0.82 -0.75 4.39 4.64 1auiA1 THR 208 HB -0.07 -0.02 0.06 -0.04 4.32 4.25 1auiA1 THR 208 HG23 0.03 0.05 -0.18 -0.04 1.22 1.07 1auiA1 LEU 209 H -0.08 0.29 0.12 -0.55 8.37 8.16 1auiA1 LEU 209 HA 0.10 0.11 0.31 -0.75 4.35 4.12 1auiA1 LEU 209 HB2 -0.03 0.01 0.14 -0.04 1.64 1.72 1auiA1 LEU 209 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 1auiA1 LEU 209 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 1auiA1 LEU 209 HD13 -0.04 0.04 -0.01 -0.04 0.93 0.88 1auiA1 LEU 209 HD23 0.10 0.01 -0.07 -0.04 0.89 0.88 1auiA1 ASP 210 H -0.01 0.11 -0.17 -0.55 8.40 7.78 1auiA1 ASP 210 HA 0.01 0.11 0.28 -0.75 4.63 4.27 1auiA1 ASP 210 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 1auiA1 ASP 210 HB3 0.01 0.02 -0.14 -0.04 2.70 2.54 1auiA1 ASP 211 H 0.04 0.19 -0.47 -0.55 8.40 7.62 1auiA1 ASP 211 HA 0.03 0.10 0.56 -0.75 4.63 4.57 1auiA1 ASP 211 HB2 0.08 0.24 0.16 -0.04 2.71 3.15 1auiA1 ASP 211 HB3 0.05 0.08 0.06 -0.04 2.70 2.86 1auiA1 ILE 212 H 0.05 0.35 -0.13 -0.55 8.25 7.98 1auiA1 ILE 212 HA 0.03 0.02 0.37 -0.75 4.18 3.84 1auiA1 ILE 212 HB 0.04 0.13 0.09 -0.04 1.89 2.10 1auiA1 ILE 212 HG12 0.04 -0.00 -0.04 -0.04 1.49 1.44 1auiA1 ILE 212 HG13 0.08 -0.07 0.03 -0.04 1.21 1.21 1auiA1 ILE 212 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1auiA1 ILE 212 HD13 0.07 0.00 -0.05 -0.04 0.88 0.86 1auiA1 ARG 213 H 0.03 0.15 -0.36 -0.55 8.46 7.73 1auiA1 ARG 213 HA 0.02 -0.01 0.30 -0.75 4.34 3.90 1auiA1 ARG 213 HB2 0.02 0.13 0.11 -0.04 1.90 2.12 1auiA1 ARG 213 HB3 0.02 -0.00 0.08 -0.04 1.80 1.86 1auiA1 ARG 213 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.59 1auiA1 ARG 213 HG3 0.01 0.03 -0.01 -0.04 1.67 1.67 1auiA1 ARG 213 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1auiA1 ARG 213 HD3 0.00 0.05 -0.00 -0.04 3.22 3.23 1auiA1 LYS 214 H 0.03 0.22 -0.39 -0.55 8.42 7.73 1auiA1 LYS 214 HA 0.03 0.12 0.55 -0.75 4.32 4.27 1auiA1 LYS 214 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 1auiA1 LYS 214 HB3 0.03 -0.07 0.12 -0.04 1.79 1.82 1auiA1 LYS 214 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.40 1auiA1 LYS 214 HG3 0.02 0.35 0.13 -0.04 1.46 1.92 1auiA1 LYS 214 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 1auiA1 LYS 214 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1auiA1 LYS 214 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1auiA1 LYS 214 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1auiA1 LEU 215 H 0.03 0.28 -0.33 -0.55 8.37 7.80 1auiA1 LEU 215 HA 0.04 -0.05 0.34 -0.75 4.35 3.92 1auiA1 LEU 215 HB2 0.02 0.14 0.03 -0.04 1.64 1.79 1auiA1 LEU 215 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.56 1auiA1 LEU 215 HG 0.03 0.19 0.07 -0.04 1.64 1.89 1auiA1 LEU 215 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 1auiA1 LEU 215 HD23 0.03 -0.04 -0.01 -0.04 0.89 0.83 1auiA1 ASP 216 H 0.05 0.10 0.15 -0.55 8.40 8.15 1auiA1 ASP 216 HA 0.12 0.22 0.88 -0.75 4.63 5.09 1auiA1 ASP 216 HB2 0.08 0.05 0.12 -0.04 2.71 2.92 1auiA1 ASP 216 HB3 0.07 -0.06 0.20 -0.04 2.70 2.87 1auiA1 ARG 217 H 0.01 0.24 0.02 -0.55 8.46 8.19 1auiA1 ARG 217 HA -0.03 0.08 0.64 -0.75 4.34 4.27 1auiA1 ARG 217 HB2 -0.16 0.06 0.09 -0.04 1.90 1.85 1auiA1 ARG 217 HB3 -0.11 -0.08 -0.01 -0.04 1.80 1.56 1auiA1 ARG 217 HG2 -0.62 -0.09 0.01 -0.04 1.67 0.92 1auiA1 ARG 217 HG3 -0.92 0.20 -0.29 -0.04 1.67 0.62 1auiA1 ARG 217 HD2 -0.22 0.13 -0.05 -0.04 3.22 3.04 1auiA1 ARG 217 HD3 -0.18 -0.20 -0.02 -0.04 3.22 2.77 1auiA1 PHE 218 H 0.21 -0.04 -0.13 -0.55 8.34 7.83 1auiA1 PHE 218 HA 0.06 0.53 0.35 -0.75 4.62 4.81 1auiA1 PHE 218 HB2 0.04 -0.10 0.17 -0.04 3.15 3.22 1auiA1 PHE 218 HB3 0.04 -0.04 0.08 -0.04 3.06 3.09 1auiA1 PHE 218 HD2 0.04 -0.10 -0.05 -0.04 7.28 7.13 1auiA1 PHE 218 HE2 0.04 -0.03 0.04 -0.04 7.38 7.39 1auiA1 PHE 218 HZ 0.03 0.30 0.08 -0.04 7.32 7.69 1auiA1 LYS 219 H 0.05 0.87 0.44 -0.55 8.42 9.22 1auiA1 LYS 219 HA 0.10 -0.02 0.62 -0.75 4.32 4.27 1auiA1 LYS 219 HB2 0.07 -0.07 0.05 -0.04 1.87 1.88 1auiA1 LYS 219 HB3 0.09 0.05 -0.33 -0.04 1.79 1.56 1auiA1 LYS 219 HG2 0.06 -0.05 -0.58 -0.04 1.46 0.85 1auiA1 LYS 219 HG3 0.05 0.06 -0.42 -0.04 1.46 1.12 1auiA1 LYS 219 HD2 0.05 -0.07 -0.06 -0.04 1.69 1.56 1auiA1 LYS 219 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.61 1auiA1 LYS 219 HE2 0.07 -0.05 -0.10 -0.04 2.99 2.86 1auiA1 LYS 219 HE3 0.07 0.19 -0.13 -0.04 2.99 3.08 1auiA1 GLU 220 H 0.08 0.04 0.12 -0.55 8.60 8.29 1auiA1 GLU 220 HA 0.09 0.09 0.64 -0.75 4.29 4.36 1auiA1 GLU 220 HB2 0.08 -0.05 0.14 -0.04 2.09 2.23 1auiA1 GLU 220 HB3 0.07 -0.02 0.11 -0.04 1.99 2.11 1auiA1 GLU 220 HG2 0.08 -0.05 0.00 -0.04 2.34 2.34 1auiA1 GLU 220 HG3 0.07 0.23 -0.17 -0.04 2.34 2.43 1auiA1 PRO 221 HA 0.06 0.09 0.37 -0.51 4.44 4.45 1auiA1 PRO 221 HB2 0.13 -0.01 0.00 -0.04 2.28 2.36 1auiA1 PRO 221 HB3 0.11 0.02 -0.05 -0.04 2.02 2.06 1auiA1 PRO 221 HG2 0.11 0.01 0.00 -0.04 2.03 2.11 1auiA1 PRO 221 HG3 0.07 0.16 0.04 -0.04 2.03 2.26 1auiA1 PRO 221 HD2 0.12 -0.11 0.17 -0.04 3.68 3.82 1auiA1 PRO 221 HD3 0.10 0.20 0.29 -0.04 3.65 4.20 1auiA1 PRO 222 HA -0.00 0.07 0.58 -0.51 4.44 4.58 1auiA1 PRO 222 HB2 0.04 0.05 0.16 -0.04 2.28 2.49 1auiA1 PRO 222 HB3 0.04 0.03 0.16 -0.04 2.02 2.21 1auiA1 PRO 222 HG2 0.04 -0.13 0.11 -0.04 2.03 2.01 1auiA1 PRO 222 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 1auiA1 PRO 222 HD2 0.04 0.05 0.17 -0.04 3.68 3.90 1auiA1 PRO 222 HD3 0.04 0.35 0.12 -0.04 3.65 4.12 1auiA1 ALA 223 H -0.05 0.09 0.16 -0.55 8.40 8.06 1auiA1 ALA 223 HA -0.33 0.18 0.47 -0.75 4.34 3.92 1auiA1 ALA 223 HB3 -0.28 0.01 0.13 -0.04 1.41 1.22 1auiA1 TYR 224 H 0.03 0.17 -0.16 -0.55 8.29 7.78 1auiA1 TYR 224 HA -0.07 0.17 0.87 -0.75 4.56 4.77 1auiA1 TYR 224 HB2 -0.03 -0.02 -0.03 -0.04 3.06 2.94 1auiA1 TYR 224 HB3 -0.02 -0.03 0.01 -0.04 2.98 2.89 1auiA1 TYR 224 HD2 -0.06 -0.05 -0.03 -0.04 7.15 6.96 1auiA1 TYR 224 HE2 -0.09 0.00 -0.03 -0.04 6.85 6.70 1auiA1 GLY 225 H 0.12 0.13 0.11 -0.55 8.43 8.24 1auiA1 GLY 225 HA2 0.08 0.07 0.26 -0.51 4.01 3.90 1auiA1 GLY 225 HA3 0.07 0.31 1.07 -0.51 4.01 4.95 1auiA1 PRO 226 HA 0.02 -0.00 0.39 -0.51 4.44 4.34 1auiA1 PRO 226 HB2 0.03 0.11 -0.02 -0.04 2.28 2.35 1auiA1 PRO 226 HB3 0.02 0.07 -0.08 -0.04 2.02 1.99 1auiA1 PRO 226 HG2 0.03 0.14 0.06 -0.04 2.03 2.21 1auiA1 PRO 226 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1auiA1 PRO 226 HD2 0.04 0.16 0.22 -0.04 3.68 4.05 1auiA1 PRO 226 HD3 0.04 0.11 0.20 -0.04 3.65 3.95 1auiA1 MET 227 H 0.04 0.15 -0.10 -0.55 8.47 8.01 1auiA1 MET 227 HA 0.03 0.12 0.45 -0.75 4.52 4.38 1auiA1 MET 227 HB2 0.03 0.02 0.06 -0.04 2.15 2.22 1auiA1 MET 227 HB3 0.04 -0.03 0.06 -0.04 2.03 2.06 1auiA1 MET 227 HG2 0.04 -0.01 -0.18 -0.04 2.63 2.44 1auiA1 MET 227 HG3 0.01 0.02 0.03 -0.04 2.56 2.59 1auiA1 MET 227 HE3 0.01 0.07 0.01 -0.04 2.10 2.14 1auiA1 CYS 228 H 0.06 0.07 -0.33 -0.55 8.50 7.75 1auiA1 CYS 228 HA 0.20 0.12 0.33 -0.75 4.58 4.47 1auiA1 CYS 228 HB2 -0.01 0.47 -0.19 -0.04 2.97 3.21 1auiA1 CYS 228 HB3 0.01 -0.14 -0.30 -0.04 2.97 2.50 1auiA1 ASP 229 H 0.09 0.41 -0.33 -0.55 8.40 8.03 1auiA1 ASP 229 HA 0.18 -0.06 0.23 -0.75 4.63 4.23 1auiA1 ASP 229 HB2 0.07 0.06 0.02 -0.04 2.71 2.82 1auiA1 ASP 229 HB3 0.14 0.17 -0.07 -0.04 2.70 2.89 1auiA1 ILE 230 H 0.06 0.51 -0.11 -0.55 8.25 8.16 1auiA1 ILE 230 HA 0.00 0.31 0.55 -0.75 4.18 4.29 1auiA1 ILE 230 HB 0.02 0.10 0.18 -0.04 1.89 2.15 1auiA1 ILE 230 HG12 -0.02 0.01 0.06 -0.04 1.49 1.49 1auiA1 ILE 230 HG13 0.01 0.16 0.09 -0.04 1.21 1.43 1auiA1 ILE 230 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.90 1auiA1 ILE 230 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1auiA1 LEU 231 H 0.08 0.40 -0.25 -0.55 8.37 8.05 1auiA1 LEU 231 HA -0.06 -0.05 0.47 -0.75 4.35 3.96 1auiA1 LEU 231 HB2 0.15 0.20 0.08 -0.04 1.64 2.02 1auiA1 LEU 231 HB3 -0.23 -0.16 -0.12 -0.04 1.64 1.09 1auiA1 LEU 231 HG 0.03 0.20 0.06 -0.04 1.64 1.89 1auiA1 LEU 231 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 1auiA1 LEU 231 HD23 -0.07 -0.07 -0.19 -0.04 0.89 0.52 1auiA1 TRP 232 H 0.28 0.28 -0.08 -0.55 7.97 7.89 1auiA1 TRP 232 HA -0.23 0.25 1.21 -0.75 4.62 5.09 1auiA1 TRP 232 HB2 -0.00 -0.03 -0.14 -0.04 3.23 3.01 1auiA1 TRP 232 HB3 0.05 -0.03 -0.12 -0.04 3.23 3.10 1auiA1 TRP 232 HD1 -0.03 0.22 -0.01 -0.04 7.22 7.36 1auiA1 TRP 232 HE1 -0.02 -0.00 -0.06 -0.04 10.20 10.08 1auiA1 TRP 232 HE3 0.16 -0.01 0.03 -0.04 7.59 7.73 1auiA1 TRP 232 HZ2 0.04 -0.03 -0.05 -0.04 7.44 7.36 1auiA1 TRP 232 HZ3 0.09 0.22 -0.10 -0.04 7.13 7.30 1auiA1 TRP 232 HH2 0.06 0.10 -0.27 -0.04 7.19 7.04 1auiA1 SER 233 H 0.22 0.55 0.04 -0.55 8.46 8.73 1auiA1 SER 233 HA 0.23 0.07 0.59 -0.75 4.49 4.63 1auiA1 SER 233 HB2 0.33 -0.05 -0.19 -0.04 3.95 4.00 1auiA1 SER 233 HB3 0.66 -0.11 -0.08 -0.04 3.93 4.35 1auiA1 ASP 234 H 0.03 0.43 0.40 -0.55 8.40 8.71 1auiA1 ASP 234 HA 0.05 0.30 0.82 -0.75 4.63 5.05 1auiA1 ASP 234 HB2 0.08 -0.17 0.04 -0.04 2.71 2.62 1auiA1 ASP 234 HB3 0.13 0.09 0.04 -0.04 2.70 2.93 1auiA1 PRO 235 HA -0.82 0.10 0.68 -0.51 4.44 3.89 1auiA1 PRO 235 HB2 -0.21 0.06 0.00 -0.04 2.28 2.09 1auiA1 PRO 235 HB3 -0.71 -0.02 0.07 -0.04 2.02 1.31 1auiA1 PRO 235 HG2 -0.05 0.03 0.02 -0.04 2.03 2.00 1auiA1 PRO 235 HG3 -0.42 0.03 0.01 -0.04 2.03 1.62 1auiA1 PRO 235 HD2 -0.07 0.13 0.22 -0.04 3.68 3.92 1auiA1 PRO 235 HD3 -0.22 0.21 0.11 -0.04 3.65 3.70 1auiA1 LEU 236 H 0.11 0.49 0.28 -0.55 8.37 8.70 1auiA1 LEU 236 HA -0.33 0.05 0.39 -0.75 4.35 3.70 1auiA1 LEU 236 HB2 0.06 -0.10 -0.09 -0.04 1.64 1.46 1auiA1 LEU 236 HB3 -0.11 -0.15 -0.05 -0.04 1.64 1.29 1auiA1 LEU 236 HG 0.05 0.16 -0.29 -0.04 1.64 1.53 1auiA1 LEU 236 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.78 1auiA1 LEU 236 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 1auiA1 GLU 237 H -0.35 0.10 0.16 -0.55 8.60 7.97 1auiA1 GLU 237 HA -0.03 0.18 0.36 -0.75 4.29 4.05 1auiA1 GLU 237 HB2 -0.16 0.05 0.12 -0.04 2.09 2.06 1auiA1 GLU 237 HB3 -0.17 -0.08 0.14 -0.04 1.99 1.83 1auiA1 GLU 237 HG2 -0.05 0.00 -0.13 -0.04 2.34 2.12 1auiA1 GLU 237 HG3 -0.03 0.04 0.05 -0.04 2.34 2.36 1auiA1 ASP 238 H -0.07 -0.02 -0.23 -0.55 8.40 7.53 1auiA1 ASP 238 HA 0.01 0.32 0.72 -0.75 4.63 4.93 1auiA1 ASP 238 HB2 -0.03 0.06 0.01 -0.04 2.71 2.71 1auiA1 ASP 238 HB3 -0.04 0.05 -0.05 -0.04 2.70 2.62 1auiA1 PHE 239 H 0.19 0.57 -0.67 -0.55 8.34 7.88 1auiA1 PHE 239 HA 0.02 -0.21 0.42 -0.75 4.62 4.11 1auiA1 PHE 239 HB2 0.01 0.19 0.08 -0.04 3.15 3.38 1auiA1 PHE 239 HB3 0.16 0.09 0.06 -0.04 3.06 3.33 1auiA1 PHE 239 HD2 0.10 0.04 -0.11 -0.04 7.28 7.26 1auiA1 PHE 239 HE2 0.23 0.05 -0.21 -0.04 7.38 7.41 1auiA1 PHE 239 HZ 0.16 0.06 -0.10 -0.04 7.32 7.40 1auiA1 GLY 240 H -0.42 -0.08 0.30 -0.55 8.43 7.68 1auiA1 GLY 240 HA2 -0.73 -0.03 0.43 -0.51 4.01 3.17 1auiA1 GLY 240 HA3 -0.24 0.21 0.76 -0.51 4.01 4.22 1auiA1 ASN 241 H -0.10 0.46 -0.13 -0.55 8.53 8.21 1auiA1 ASN 241 HA -0.09 0.18 0.72 -0.75 4.76 4.82 1auiA1 ASN 241 HB2 -0.04 0.02 0.00 -0.04 2.88 2.82 1auiA1 ASN 241 HB3 -0.05 -0.01 0.12 -0.04 2.79 2.80 1auiA1 ASN 241 HD21 -0.09 -0.03 -0.11 -0.04 7.03 6.76 1auiA1 ASN 241 HD22 -0.09 0.04 -0.00 -0.04 7.74 7.64 1auiA1 GLU 242 H -0.09 -0.13 0.05 -0.55 8.60 7.90 1auiA1 GLU 242 HA -0.04 0.03 0.28 -0.75 4.29 3.81 1auiA1 GLU 242 HB2 -0.03 -0.05 0.20 -0.04 2.09 2.17 1auiA1 GLU 242 HB3 -0.05 -0.06 0.11 -0.04 1.99 1.96 1auiA1 GLU 242 HG2 -0.03 0.11 0.10 -0.04 2.34 2.47 1auiA1 GLU 242 HG3 -0.05 0.11 0.18 -0.04 2.34 2.54 1auiA1 LYS 243 H -0.02 0.07 0.20 -0.55 8.42 8.11 1auiA1 LYS 243 HA -0.02 0.25 0.81 -0.75 4.32 4.61 1auiA1 LYS 243 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.89 1auiA1 LYS 243 HB3 -0.01 0.01 0.16 -0.04 1.79 1.91 1auiA1 LYS 243 HG2 -0.02 0.09 0.04 -0.04 1.46 1.53 1auiA1 LYS 243 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1auiA1 LYS 243 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.63 1auiA1 LYS 243 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1auiA1 LYS 243 HE2 -0.02 0.03 0.01 -0.04 2.99 2.98 1auiA1 LYS 243 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1auiA1 THR 244 H -0.01 0.05 -0.12 -0.55 8.28 7.65 1auiA1 THR 244 HA 0.01 0.27 0.81 -0.75 4.39 4.72 1auiA1 THR 244 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 1auiA1 THR 244 HG23 0.00 0.02 -0.20 -0.04 1.22 1.01 1auiA1 GLN 245 H 0.02 0.22 0.02 -0.55 8.47 8.18 1auiA1 GLN 245 HA 0.04 0.15 0.70 -0.75 4.36 4.49 1auiA1 GLN 245 HB2 0.02 0.00 0.07 -0.04 2.15 2.21 1auiA1 GLN 245 HB3 0.05 0.02 0.15 -0.04 2.02 2.20 1auiA1 GLN 245 HG2 0.02 -0.01 -0.16 -0.04 2.40 2.21 1auiA1 GLN 245 HG3 0.02 0.03 -0.02 -0.04 2.39 2.39 1auiA1 GLN 245 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.92 1auiA1 GLN 245 HE22 0.03 0.05 -0.15 -0.04 7.69 7.58 1auiA1 GLU 246 H 0.04 -0.03 -0.71 -0.55 8.60 7.36 1auiA1 GLU 246 HA 0.05 0.10 0.52 -0.75 4.29 4.20 1auiA1 GLU 246 HB2 0.04 0.00 0.00 -0.04 2.09 2.09 1auiA1 GLU 246 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.90 1auiA1 GLU 246 HG2 0.06 0.02 -0.08 -0.04 2.34 2.30 1auiA1 GLU 246 HG3 0.09 0.00 -0.21 -0.04 2.34 2.18 1auiA1 HIS 247 H 0.13 0.12 0.09 -0.55 8.41 8.21 1auiA1 HIS 247 HA -0.17 0.01 0.81 -0.75 4.63 4.52 1auiA1 HIS 247 HB2 0.04 0.01 0.16 -0.04 3.26 3.42 1auiA1 HIS 247 HB3 -0.37 0.03 -0.01 -0.04 3.20 2.81 1auiA1 HIS 247 HD2 0.07 0.05 0.00 -0.04 6.97 7.05 1auiA1 HIS 247 HE1 -0.04 0.04 -0.16 -0.04 7.75 7.54 1auiA1 PHE 248 H 0.22 0.13 0.13 -0.55 8.34 8.28 1auiA1 PHE 248 HA 0.18 0.48 1.01 -0.75 4.62 5.54 1auiA1 PHE 248 HB2 -0.14 -0.04 0.04 -0.04 3.15 2.97 1auiA1 PHE 248 HB3 -0.29 0.03 -0.11 -0.04 3.06 2.65 1auiA1 PHE 248 HD2 0.09 0.02 -0.16 -0.04 7.28 7.18 1auiA1 PHE 248 HE2 0.08 0.09 -0.32 -0.04 7.38 7.20 1auiA1 PHE 248 HZ -0.04 0.08 -0.35 -0.04 7.32 6.97 1auiA1 THR 249 H 0.41 0.51 0.25 -0.55 8.28 8.91 1auiA1 THR 249 HA 0.24 0.08 0.67 -0.75 4.39 4.63 1auiA1 THR 249 HB 0.06 0.04 0.07 -0.04 4.32 4.45 1auiA1 THR 249 HG23 0.11 -0.01 -0.39 -0.04 1.22 0.89 1auiA1 HIS 250 H 0.19 0.10 0.08 -0.55 8.41 8.23 1auiA1 HIS 250 HA -0.13 0.18 0.51 -0.75 4.63 4.44 1auiA1 HIS 250 HB2 -0.12 0.10 -0.09 -0.04 3.26 3.11 1auiA1 HIS 250 HB3 -0.08 -0.01 0.06 -0.04 3.20 3.12 1auiA1 HIS 250 HD2 0.02 0.03 -0.20 -0.04 6.97 6.78 1auiA1 HIS 250 HE1 0.06 0.01 0.01 -0.04 7.75 7.78 1auiA1 ASN 251 H -0.19 0.82 0.07 -0.55 8.53 8.69 1auiA1 ASN 251 HA -0.87 -0.00 0.49 -0.75 4.76 3.63 1auiA1 ASN 251 HB2 -0.32 -0.08 -0.34 -0.04 2.88 2.10 1auiA1 ASN 251 HB3 -0.25 0.43 0.10 -0.04 2.79 3.03 1auiA1 ASN 251 HD21 -0.30 0.01 -0.00 -0.04 7.03 6.70 1auiA1 ASN 251 HD22 -0.23 0.28 0.06 -0.04 7.74 7.81 1auiA1 THR 252 H 0.21 0.32 0.18 -0.55 8.28 8.44 1auiA1 THR 252 HA 0.08 0.11 0.40 -0.75 4.39 4.23 1auiA1 THR 252 HB 0.14 0.03 0.03 -0.04 4.32 4.48 1auiA1 THR 252 HG23 0.27 0.01 0.01 -0.04 1.22 1.46 1auiA1 VAL 253 H 0.11 -0.01 -0.32 -0.55 8.24 7.47 1auiA1 VAL 253 HA 0.12 0.14 0.48 -0.75 4.13 4.11 1auiA1 VAL 253 HB 0.22 -0.03 0.00 -0.04 2.12 2.27 1auiA1 VAL 253 HG13 0.13 0.04 -0.16 -0.04 0.97 0.93 1auiA1 VAL 253 HG23 0.31 -0.02 -0.03 -0.04 0.95 1.17 1auiA1 ARG 254 H -0.07 0.02 -0.17 -0.55 8.46 7.69 1auiA1 ARG 254 HA 0.15 0.30 0.71 -0.75 4.34 4.74 1auiA1 ARG 254 HB2 -0.06 0.07 0.05 -0.04 1.90 1.92 1auiA1 ARG 254 HB3 0.08 -0.03 0.07 -0.04 1.80 1.89 1auiA1 ARG 254 HG2 0.06 -0.20 -0.02 -0.04 1.67 1.48 1auiA1 ARG 254 HG3 0.48 0.31 0.05 -0.04 1.67 2.46 1auiA1 ARG 254 HD2 0.67 0.06 0.10 -0.04 3.22 4.01 1auiA1 ARG 254 HD3 0.23 0.03 -0.14 -0.04 3.22 3.30 1auiA1 GLY 255 H -0.06 0.21 -0.24 -0.55 8.43 7.79 1auiA1 GLY 255 HA2 -0.06 -0.05 0.24 -0.51 4.01 3.63 1auiA1 GLY 255 HA3 -0.11 0.10 0.35 -0.51 4.01 3.84 1auiA1 CYS 256 H -0.23 0.19 -0.28 -0.55 8.50 7.63 1auiA1 CYS 256 HA -0.31 0.04 0.44 -0.75 4.58 4.00 1auiA1 CYS 256 HB2 -0.54 -0.04 0.12 -0.04 2.97 2.46 1auiA1 CYS 256 HB3 -0.53 0.18 -0.15 -0.04 2.97 2.43 1auiA1 SER 257 H -0.35 0.13 0.10 -0.55 8.46 7.79 1auiA1 SER 257 HA -0.37 -0.03 0.30 -0.75 4.49 3.63 1auiA1 SER 257 HB2 -0.05 0.02 -0.21 -0.04 3.95 3.67 1auiA1 SER 257 HB3 -0.02 0.26 -0.44 -0.04 3.93 3.69 1auiA1 TYR 258 H 0.20 0.22 0.18 -0.55 8.29 8.34 1auiA1 TYR 258 HA 0.01 0.08 1.14 -0.75 4.56 5.04 1auiA1 TYR 258 HB2 0.44 0.03 -0.16 -0.04 3.06 3.33 1auiA1 TYR 258 HB3 0.34 -0.00 0.01 -0.04 2.98 3.28 1auiA1 TYR 258 HD2 0.13 0.00 -0.34 -0.04 7.15 6.89 1auiA1 TYR 258 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.74 1auiA1 PHE 259 H 0.37 0.59 0.30 -0.55 8.34 9.05 1auiA1 PHE 259 HA -0.01 0.47 0.86 -0.75 4.62 5.19 1auiA1 PHE 259 HB2 0.08 -0.02 0.13 -0.04 3.15 3.30 1auiA1 PHE 259 HB3 0.01 -0.08 -0.08 -0.04 3.06 2.86 1auiA1 PHE 259 HD2 -0.02 0.19 -0.23 -0.04 7.28 7.17 1auiA1 PHE 259 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 1auiA1 PHE 259 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 1auiA1 TYR 260 H -0.38 0.53 0.33 -0.55 8.29 8.21 1auiA1 TYR 260 HA -0.20 0.41 1.07 -0.75 4.56 5.09 1auiA1 TYR 260 HB2 -0.25 -0.04 0.02 -0.04 3.06 2.75 1auiA1 TYR 260 HB3 -0.03 0.01 -0.15 -0.04 2.98 2.77 1auiA1 TYR 260 HD2 0.21 0.02 -0.26 -0.04 7.15 7.07 1auiA1 TYR 260 HE2 -0.06 0.09 -0.35 -0.04 6.85 6.50 1auiA1 SER 261 H -0.11 0.32 0.30 -0.55 8.46 8.42 1auiA1 SER 261 HA 0.04 0.12 1.01 -0.75 4.49 4.90 1auiA1 SER 261 HB2 -0.10 -0.12 0.26 -0.04 3.95 3.95 1auiA1 SER 261 HB3 -0.04 0.09 0.06 -0.04 3.93 4.01 1auiA1 TYR 262 H -0.46 0.04 0.27 -0.55 8.29 7.59 1auiA1 TYR 262 HA -0.74 0.14 0.53 -0.75 4.56 3.74 1auiA1 TYR 262 HB2 -1.44 -0.01 0.19 -0.04 3.06 1.75 1auiA1 TYR 262 HB3 -0.50 -0.02 0.24 -0.04 2.98 2.65 1auiA1 TYR 262 HD2 -0.10 0.01 -0.04 -0.04 7.15 6.98 1auiA1 TYR 262 HE2 0.02 0.09 -0.15 -0.04 6.85 6.77 1auiA1 PRO 263 HA -0.29 0.13 0.64 -0.51 4.44 4.40 1auiA1 PRO 263 HB2 -0.08 0.07 -0.08 -0.04 2.28 2.15 1auiA1 PRO 263 HB3 -0.02 0.09 0.02 -0.04 2.02 2.07 1auiA1 PRO 263 HG2 0.01 0.10 0.06 -0.04 2.03 2.16 1auiA1 PRO 263 HG3 0.02 0.08 -0.02 -0.04 2.03 2.07 1auiA1 PRO 263 HD2 -0.10 0.10 0.16 -0.04 3.68 3.80 1auiA1 PRO 263 HD3 0.04 0.03 0.12 -0.04 3.65 3.79 1auiA1 ALA 264 H -0.40 0.09 -0.22 -0.55 8.40 7.33 1auiA1 ALA 264 HA -1.23 0.09 0.45 -0.75 4.34 2.89 1auiA1 ALA 264 HB3 -0.54 0.01 0.10 -0.04 1.41 0.94 1auiA1 VAL 265 H -0.13 0.48 -0.16 -0.55 8.24 7.87 1auiA1 VAL 265 HA -0.03 0.05 0.35 -0.75 4.13 3.75 1auiA1 VAL 265 HB 0.11 0.01 0.11 -0.04 2.12 2.30 1auiA1 VAL 265 HG13 0.08 0.02 -0.16 -0.04 0.97 0.87 1auiA1 VAL 265 HG23 0.18 0.02 -0.07 -0.04 0.95 1.05 1auiA1 CYS 266 H -0.29 0.54 -0.04 -0.55 8.50 8.16 1auiA1 CYS 266 HA -0.09 0.04 0.50 -0.75 4.58 4.27 1auiA1 CYS 266 HB2 -0.35 0.06 0.22 -0.04 2.97 2.87 1auiA1 CYS 266 HB3 -0.18 -0.04 0.11 -0.04 2.97 2.82 1auiA1 GLU 267 H -0.13 0.45 -0.39 -0.55 8.60 7.99 1auiA1 GLU 267 HA 0.00 -0.01 0.27 -0.75 4.29 3.80 1auiA1 GLU 267 HB2 0.04 0.03 0.12 -0.04 2.09 2.23 1auiA1 GLU 267 HB3 0.02 0.13 0.12 -0.04 1.99 2.22 1auiA1 GLU 267 HG2 0.04 0.03 -0.21 -0.04 2.34 2.16 1auiA1 GLU 267 HG3 0.03 -0.04 0.04 -0.04 2.34 2.32 1auiA1 PHE 268 H 0.14 0.49 -0.05 -0.55 8.34 8.38 1auiA1 PHE 268 HA 0.06 0.08 0.57 -0.75 4.62 4.58 1auiA1 PHE 268 HB2 0.00 0.01 0.11 -0.04 3.15 3.23 1auiA1 PHE 268 HB3 -0.03 0.04 0.11 -0.04 3.06 3.14 1auiA1 PHE 268 HD2 0.02 0.05 -0.22 -0.04 7.28 7.10 1auiA1 PHE 268 HE2 0.01 -0.04 -0.35 -0.04 7.38 6.97 1auiA1 PHE 268 HZ 0.00 -0.07 -0.29 -0.04 7.32 6.92 1auiA1 LEU 269 H 0.15 0.66 -0.19 -0.55 8.37 8.45 1auiA1 LEU 269 HA 0.09 -0.03 0.28 -0.75 4.35 3.94 1auiA1 LEU 269 HB2 0.04 0.04 0.16 -0.04 1.64 1.85 1auiA1 LEU 269 HB3 0.04 0.18 -0.09 -0.04 1.64 1.73 1auiA1 LEU 269 HG 0.12 0.08 -0.10 -0.04 1.64 1.70 1auiA1 LEU 269 HD13 0.09 0.03 -0.15 -0.04 0.93 0.86 1auiA1 LEU 269 HD23 0.15 -0.05 -0.40 -0.04 0.89 0.56 1auiA1 GLN 270 H 0.00 0.57 0.03 -0.55 8.47 8.52 1auiA1 GLN 270 HA -0.02 0.05 0.48 -0.75 4.36 4.11 1auiA1 GLN 270 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 1auiA1 GLN 270 HB3 -0.01 -0.05 0.13 -0.04 2.02 2.04 1auiA1 GLN 270 HG2 -0.00 0.45 0.28 -0.04 2.40 3.09 1auiA1 GLN 270 HG3 0.01 -0.04 0.07 -0.04 2.39 2.39 1auiA1 GLN 270 HE21 -0.02 -0.07 -0.06 -0.04 6.97 6.78 1auiA1 GLN 270 HE22 -0.01 -0.00 -0.09 -0.04 7.69 7.55 1auiA1 HIS 271 H 0.03 0.51 -0.22 -0.55 8.41 8.19 1auiA1 HIS 271 HA -0.08 -0.01 0.32 -0.75 4.63 4.11 1auiA1 HIS 271 HB2 -0.08 -0.01 0.15 -0.04 3.26 3.29 1auiA1 HIS 271 HB3 -0.21 0.14 0.17 -0.04 3.20 3.26 1auiA1 HIS 271 HD2 -0.17 0.36 -0.05 -0.04 6.97 7.08 1auiA1 HIS 271 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.63 1auiA1 ASN 272 H -0.21 0.41 -0.36 -0.55 8.53 7.82 1auiA1 ASN 272 HA -0.30 0.12 0.93 -0.75 4.76 4.76 1auiA1 ASN 272 HB2 -0.35 0.10 0.05 -0.04 2.88 2.64 1auiA1 ASN 272 HB3 -0.22 -0.12 0.14 -0.04 2.79 2.55 1auiA1 ASN 272 HD21 -1.10 0.28 0.11 -0.04 7.03 6.27 1auiA1 ASN 272 HD22 -1.07 0.89 0.19 -0.04 7.74 7.72 1auiA1 ASN 273 H -0.12 0.32 -0.35 -0.55 8.53 7.84 1auiA1 ASN 273 HA -0.07 0.00 0.33 -0.75 4.76 4.27 1auiA1 ASN 273 HB2 -0.09 -0.04 -0.07 -0.04 2.88 2.64 1auiA1 ASN 273 HB3 -0.10 0.11 0.06 -0.04 2.79 2.83 1auiA1 ASN 273 HD21 -0.06 -0.05 0.06 -0.04 7.03 6.93 1auiA1 ASN 273 HD22 -0.07 -0.01 0.07 -0.04 7.74 7.69 1auiA1 LEU 274 H -0.06 0.63 -0.03 -0.55 8.37 8.36 1auiA1 LEU 274 HA -0.12 0.23 0.87 -0.75 4.35 4.58 1auiA1 LEU 274 HB2 0.04 -0.07 -0.07 -0.04 1.64 1.49 1auiA1 LEU 274 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 1auiA1 LEU 274 HG -0.07 0.22 -0.41 -0.04 1.64 1.34 1auiA1 LEU 274 HD13 0.14 -0.04 -0.17 -0.04 0.93 0.83 1auiA1 LEU 274 HD23 -0.05 0.00 -0.33 -0.04 0.89 0.47 1auiA1 LEU 275 H -0.25 0.70 0.32 -0.55 8.37 8.59 1auiA1 LEU 275 HA -0.05 0.09 0.84 -0.75 4.35 4.47 1auiA1 LEU 275 HB2 -0.28 -0.01 0.03 -0.04 1.64 1.34 1auiA1 LEU 275 HB3 -0.62 0.13 0.16 -0.04 1.64 1.27 1auiA1 LEU 275 HG -0.33 0.01 -0.19 -0.04 1.64 1.09 1auiA1 LEU 275 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.81 1auiA1 LEU 275 HD23 -0.55 -0.01 -0.06 -0.04 0.89 0.23 1auiA1 SER 276 H 0.02 0.32 0.25 -0.55 8.46 8.49 1auiA1 SER 276 HA 0.19 0.16 0.54 -0.75 4.49 4.63 1auiA1 SER 276 HB2 0.53 0.15 -0.46 -0.04 3.95 4.14 1auiA1 SER 276 HB3 0.67 -0.11 -0.23 -0.04 3.93 4.22 1auiA1 ILE 277 H 0.11 0.49 0.17 -0.55 8.25 8.47 1auiA1 ILE 277 HA 0.06 0.19 0.94 -0.75 4.18 4.61 1auiA1 ILE 277 HB -0.05 -0.07 0.19 -0.04 1.89 1.92 1auiA1 ILE 277 HG12 0.01 0.08 0.01 -0.04 1.49 1.55 1auiA1 ILE 277 HG13 -0.19 -0.09 -0.04 -0.04 1.21 0.85 1auiA1 ILE 277 HG23 -0.12 -0.00 -0.20 -0.04 0.93 0.57 1auiA1 ILE 277 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 1auiA1 LEU 278 H 0.03 0.75 0.32 -0.55 8.37 8.93 1auiA1 LEU 278 HA -0.01 0.18 0.98 -0.75 4.35 4.75 1auiA1 LEU 278 HB2 -0.04 -0.05 0.06 -0.04 1.64 1.57 1auiA1 LEU 278 HB3 -0.08 0.02 -0.07 -0.04 1.64 1.47 1auiA1 LEU 278 HG -0.05 -0.02 -0.28 -0.04 1.64 1.25 1auiA1 LEU 278 HD13 -0.43 -0.01 -0.18 -0.04 0.93 0.27 1auiA1 LEU 278 HD23 -0.12 0.02 -0.27 -0.04 0.89 0.47 1auiA1 ARG 279 H -0.01 0.73 0.40 -0.55 8.46 9.03 1auiA1 ARG 279 HA -0.04 0.32 0.85 -0.75 4.34 4.71 1auiA1 ARG 279 HB2 -0.07 0.22 -0.07 -0.04 1.90 1.95 1auiA1 ARG 279 HB3 -0.05 -0.10 -0.32 -0.04 1.80 1.30 1auiA1 ARG 279 HG2 -0.00 -0.05 -0.19 -0.04 1.67 1.39 1auiA1 ARG 279 HG3 -0.04 -0.07 -0.17 -0.04 1.67 1.35 1auiA1 ARG 279 HD2 -0.07 -0.19 -0.11 -0.04 3.22 2.82 1auiA1 ARG 279 HD3 0.00 -0.05 -0.16 -0.04 3.22 2.96 1auiA1 ALA 280 H -0.17 0.65 0.33 -0.55 8.40 8.65 1auiA1 ALA 280 HA 0.04 0.08 0.88 -0.75 4.34 4.59 1auiA1 ALA 280 HB3 -0.04 -0.06 0.21 -0.04 1.41 1.48 1auiA1 HIS 281 H 0.02 -0.00 0.15 -0.55 8.41 8.02 1auiA1 HIS 281 HA 0.00 -0.10 0.43 -0.75 4.63 4.21 1auiA1 HIS 281 HB2 -0.72 0.13 -0.36 -0.04 3.26 2.27 1auiA1 HIS 281 HB3 -0.17 0.26 -0.20 -0.04 3.20 3.05 1auiA1 HIS 281 HD2 0.02 0.19 -0.13 -0.04 6.97 7.00 1auiA1 HIS 281 HE1 -0.38 -0.06 0.07 -0.04 7.75 7.34 1auiA1 GLU 282 H 0.02 0.56 0.00 -0.55 8.60 8.63 1auiA1 GLU 282 HA -0.18 0.17 1.05 -0.75 4.29 4.58 1auiA1 GLU 282 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.03 1auiA1 GLU 282 HB3 -0.07 0.00 -0.01 -0.04 1.99 1.87 1auiA1 GLU 282 HG2 -0.13 0.05 -0.08 -0.04 2.34 2.14 1auiA1 GLU 282 HG3 -0.03 0.10 -0.04 -0.04 2.34 2.32 1auiA1 ALA 283 H -0.44 0.15 0.05 -0.55 8.40 7.61 1auiA1 ALA 283 HA -2.89 -0.00 0.31 -0.75 4.34 1.00 1auiA1 ALA 283 HB3 -0.59 0.01 0.02 -0.04 1.41 0.81 1auiA1 GLN 284 H -0.49 0.23 0.12 -0.55 8.47 7.78 1auiA1 GLN 284 HA -0.27 0.16 0.74 -0.75 4.36 4.24 1auiA1 GLN 284 HB2 -0.09 -0.08 -0.19 -0.04 2.15 1.75 1auiA1 GLN 284 HB3 -0.25 0.01 -0.07 -0.04 2.02 1.66 1auiA1 GLN 284 HG2 -0.11 0.23 -0.42 -0.04 2.40 2.07 1auiA1 GLN 284 HG3 -0.08 -0.08 -0.48 -0.04 2.39 1.72 1auiA1 GLN 284 HE21 -0.03 -0.05 -0.12 -0.04 6.97 6.73 1auiA1 GLN 284 HE22 -0.06 0.19 -0.29 -0.04 7.69 7.49 1auiA1 ASP 285 H -0.75 0.20 0.12 -0.55 8.40 7.43 1auiA1 ASP 285 HA -0.83 0.07 0.43 -0.75 4.63 3.55 1auiA1 ASP 285 HB2 -1.14 -0.01 0.13 -0.04 2.71 1.64 1auiA1 ASP 285 HB3 -0.43 0.03 0.14 -0.04 2.70 2.40 1auiA1 ALA 286 H -0.32 0.09 -0.11 -0.55 8.40 7.51 1auiA1 ALA 286 HA -0.09 0.17 0.64 -0.75 4.34 4.31 1auiA1 ALA 286 HB3 -0.22 0.04 0.11 -0.04 1.41 1.31 1auiA1 GLY 287 H -0.10 0.30 -0.56 -0.55 8.43 7.53 1auiA1 GLY 287 HA2 0.07 0.14 0.35 -0.51 4.01 4.06 1auiA1 GLY 287 HA3 0.03 0.11 0.28 -0.51 4.01 3.92 1auiA1 TYR 288 H -0.08 0.08 -0.45 -0.55 8.29 7.29 1auiA1 TYR 288 HA -0.01 0.19 0.47 -0.75 4.56 4.46 1auiA1 TYR 288 HB2 -0.03 0.13 0.09 -0.04 3.06 3.20 1auiA1 TYR 288 HB3 -0.03 0.04 -0.44 -0.04 2.98 2.50 1auiA1 TYR 288 HD2 -0.06 0.09 -0.30 -0.04 7.15 6.84 1auiA1 TYR 288 HE2 -0.06 0.01 -0.06 -0.04 6.85 6.70 1auiA1 ARG 289 H 0.09 0.58 0.19 -0.55 8.46 8.77 1auiA1 ARG 289 HA -0.47 0.06 0.59 -0.75 4.34 3.76 1auiA1 ARG 289 HB2 -0.28 0.02 -0.16 -0.04 1.90 1.45 1auiA1 ARG 289 HB3 -0.14 -0.04 0.04 -0.04 1.80 1.62 1auiA1 ARG 289 HG2 -1.37 -0.01 -0.27 -0.04 1.67 -0.02 1auiA1 ARG 289 HG3 -0.52 0.02 0.02 -0.04 1.67 1.14 1auiA1 ARG 289 HD2 -0.32 -0.04 -0.00 -0.04 3.22 2.81 1auiA1 ARG 289 HD3 -0.35 0.02 -0.06 -0.04 3.22 2.79 1auiA1 MET 290 H -0.17 0.17 0.12 -0.55 8.47 8.04 1auiA1 MET 290 HA 0.08 0.16 0.93 -0.75 4.52 4.94 1auiA1 MET 290 HB2 0.09 -0.07 0.15 -0.04 2.15 2.28 1auiA1 MET 290 HB3 -0.03 0.03 0.13 -0.04 2.03 2.12 1auiA1 MET 290 HG2 -0.08 0.00 0.05 -0.04 2.63 2.56 1auiA1 MET 290 HG3 -0.07 0.06 0.11 -0.04 2.56 2.62 1auiA1 MET 290 HE3 0.02 -0.00 0.00 -0.04 2.10 2.08 1auiA1 TYR 291 H 0.36 0.82 0.26 -0.55 8.29 9.18 1auiA1 TYR 291 HA -0.00 0.23 0.90 -0.75 4.56 4.94 1auiA1 TYR 291 HB2 -0.04 -0.03 0.09 -0.04 3.06 3.04 1auiA1 TYR 291 HB3 0.11 -0.17 0.15 -0.04 2.98 3.03 1auiA1 TYR 291 HD2 -0.12 0.12 -0.19 -0.04 7.15 6.92 1auiA1 TYR 291 HE2 -0.13 0.01 -0.10 -0.04 6.85 6.59 1auiA1 ARG 292 H 0.39 0.10 0.11 -0.55 8.46 8.51 1auiA1 ARG 292 HA 0.05 0.06 0.38 -0.75 4.34 4.08 1auiA1 ARG 292 HB2 -0.06 0.05 0.17 -0.04 1.90 2.02 1auiA1 ARG 292 HB3 -0.12 -0.11 0.09 -0.04 1.80 1.61 1auiA1 ARG 292 HG2 -0.19 0.19 -0.19 -0.04 1.67 1.43 1auiA1 ARG 292 HG3 -0.15 -0.01 0.08 -0.04 1.67 1.56 1auiA1 ARG 292 HD2 -0.43 0.13 0.13 -0.04 3.22 3.01 1auiA1 ARG 292 HD3 -1.56 -0.18 0.10 -0.04 3.22 1.53 1auiA1 LYS 293 H 0.04 0.11 0.12 -0.55 8.42 8.14 1auiA1 LYS 293 HA 0.12 0.08 0.17 -0.75 4.32 3.95 1auiA1 LYS 293 HB2 0.05 -0.05 -0.00 -0.04 1.87 1.83 1auiA1 LYS 293 HB3 0.08 0.00 -0.31 -0.04 1.79 1.53 1auiA1 LYS 293 HG2 -0.01 0.03 -0.31 -0.04 1.46 1.13 1auiA1 LYS 293 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.35 1auiA1 LYS 293 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 1auiA1 LYS 293 HD3 0.04 0.28 -0.05 -0.04 1.68 1.90 1auiA1 LYS 293 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1auiA1 LYS 293 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.87 1auiA1 SER 294 H 0.19 0.74 0.23 -0.55 8.46 9.08 1auiA1 SER 294 HA 0.22 0.00 0.41 -0.75 4.49 4.37 1auiA1 SER 294 HB2 0.12 0.11 0.16 -0.04 3.95 4.30 1auiA1 SER 294 HB3 0.16 0.16 0.22 -0.04 3.93 4.43 1auiA1 GLN 295 H 0.16 0.11 0.23 -0.55 8.47 8.42 1auiA1 GLN 295 HA 0.10 0.14 0.46 -0.75 4.36 4.30 1auiA1 GLN 295 HB2 0.15 0.01 0.19 -0.04 2.15 2.45 1auiA1 GLN 295 HB3 0.07 -0.03 0.15 -0.04 2.02 2.17 1auiA1 GLN 295 HG2 0.05 0.03 -0.01 -0.04 2.40 2.42 1auiA1 GLN 295 HG3 0.06 0.03 0.09 -0.04 2.39 2.53 1auiA1 GLN 295 HE21 0.07 -0.01 0.02 -0.04 6.97 7.00 1auiA1 GLN 295 HE22 0.11 0.02 0.04 -0.04 7.69 7.82 1auiA1 THR 296 H 0.06 -0.01 -0.16 -0.55 8.28 7.62 1auiA1 THR 296 HA 0.04 0.10 0.26 -0.75 4.39 4.03 1auiA1 THR 296 HB 0.04 -0.00 0.02 -0.04 4.32 4.33 1auiA1 THR 296 HG23 0.01 0.02 -0.08 -0.04 1.22 1.14 1auiA1 THR 297 H 0.09 -0.03 -0.18 -0.55 8.28 7.60 1auiA1 THR 297 HA 0.06 0.28 1.04 -0.75 4.39 5.01 1auiA1 THR 297 HB 0.08 0.04 0.02 -0.04 4.32 4.43 1auiA1 THR 297 HG23 0.03 0.00 -0.11 -0.04 1.22 1.10 1auiA1 GLY 298 H 0.11 0.40 0.02 -0.55 8.43 8.41 1auiA1 GLY 298 HA2 0.09 0.03 0.22 -0.51 4.01 3.84 1auiA1 GLY 298 HA3 0.09 0.11 0.43 -0.51 4.01 4.13 1auiA1 PHE 299 H 0.25 0.00 -0.17 -0.55 8.34 7.86 1auiA1 PHE 299 HA 0.07 0.21 0.80 -0.75 4.62 4.95 1auiA1 PHE 299 HB2 0.07 0.04 -0.14 -0.04 3.15 3.07 1auiA1 PHE 299 HB3 0.08 0.01 -0.01 -0.04 3.06 3.10 1auiA1 PHE 299 HD2 0.11 0.11 -0.12 -0.04 7.28 7.34 1auiA1 PHE 299 HE2 0.12 -0.04 -0.09 -0.04 7.38 7.33 1auiA1 PHE 299 HZ -0.04 -0.06 -0.08 -0.04 7.32 7.11 1auiA1 PRO 300 HA 0.06 0.11 0.21 -0.51 4.44 4.31 1auiA1 PRO 300 HB2 -0.15 -0.02 -0.04 -0.04 2.28 2.03 1auiA1 PRO 300 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1auiA1 PRO 300 HG2 -0.31 -0.00 0.07 -0.04 2.03 1.74 1auiA1 PRO 300 HG3 -0.15 0.09 0.04 -0.04 2.03 1.97 1auiA1 PRO 300 HD2 -1.76 0.09 0.16 -0.04 3.68 2.13 1auiA1 PRO 300 HD3 -0.48 0.19 0.19 -0.04 3.65 3.51 1auiA1 SER 301 H 0.26 0.62 0.15 -0.55 8.46 8.94 1auiA1 SER 301 HA 0.22 0.23 0.53 -0.75 4.49 4.72 1auiA1 SER 301 HB2 0.21 -0.10 0.05 -0.04 3.95 4.07 1auiA1 SER 301 HB3 0.27 -0.07 0.10 -0.04 3.93 4.19 1auiA1 LEU 302 H 0.16 0.18 -0.19 -0.55 8.37 7.97 1auiA1 LEU 302 HA 0.01 0.30 0.79 -0.75 4.35 4.69 1auiA1 LEU 302 HB2 -0.19 0.00 -0.22 -0.04 1.64 1.20 1auiA1 LEU 302 HB3 -0.52 -0.14 -0.02 -0.04 1.64 0.92 1auiA1 LEU 302 HG -0.55 0.04 -0.26 -0.04 1.64 0.83 1auiA1 LEU 302 HD13 -0.12 0.08 0.00 -0.04 0.93 0.86 1auiA1 LEU 302 HD23 -1.32 -0.02 -0.09 -0.04 0.89 -0.58 1auiA1 ILE 303 H 0.01 0.65 0.29 -0.55 8.25 8.65 1auiA1 ILE 303 HA 0.21 0.26 0.94 -0.75 4.18 4.83 1auiA1 ILE 303 HB 0.02 -0.03 0.08 -0.04 1.89 1.91 1auiA1 ILE 303 HG12 0.04 -0.01 0.05 -0.04 1.49 1.53 1auiA1 ILE 303 HG13 0.07 -0.06 -0.57 -0.04 1.21 0.61 1auiA1 ILE 303 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 1auiA1 ILE 303 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.68 1auiA1 THR 304 H 0.24 0.53 0.31 -0.55 8.28 8.80 1auiA1 THR 304 HA 0.06 0.38 0.88 -0.75 4.39 4.96 1auiA1 THR 304 HB 0.16 -0.14 0.08 -0.04 4.32 4.38 1auiA1 THR 304 HG23 0.06 0.02 -0.16 -0.04 1.22 1.10 1auiA1 ILE 305 H 0.05 0.73 0.40 -0.55 8.25 8.88 1auiA1 ILE 305 HA 0.10 0.17 0.86 -0.75 4.18 4.56 1auiA1 ILE 305 HB 0.01 -0.01 -0.24 -0.04 1.89 1.61 1auiA1 ILE 305 HG12 -0.04 0.08 -0.16 -0.04 1.49 1.34 1auiA1 ILE 305 HG13 -0.00 -0.02 -0.19 -0.04 1.21 0.95 1auiA1 ILE 305 HG23 -0.02 0.01 -0.26 -0.04 0.93 0.62 1auiA1 ILE 305 HD13 0.01 0.00 -0.27 -0.04 0.88 0.59 1auiA1 PHE 306 H 0.15 0.93 0.19 -0.55 8.34 9.05 1auiA1 PHE 306 HA -0.07 -0.06 0.95 -0.75 4.62 4.69 1auiA1 PHE 306 HB2 -0.07 0.13 -0.17 -0.04 3.15 2.99 1auiA1 PHE 306 HB3 -0.09 -0.01 0.10 -0.04 3.06 3.02 1auiA1 PHE 306 HD2 -0.12 0.10 -0.16 -0.04 7.28 7.05 1auiA1 PHE 306 HE2 -0.33 0.06 -0.12 -0.04 7.38 6.95 1auiA1 PHE 306 HZ -1.32 0.02 -0.09 -0.04 7.32 5.89 1auiA1 SER 307 H -0.49 0.11 -0.02 -0.55 8.46 7.52 1auiA1 SER 307 HA -0.19 0.09 0.98 -0.75 4.49 4.62 1auiA1 SER 307 HB2 -0.07 0.16 -0.18 -0.04 3.95 3.81 1auiA1 SER 307 HB3 0.11 -0.01 0.12 -0.04 3.93 4.10 1auiA1 ALA 308 H -0.67 0.03 -0.28 -0.55 8.40 6.93 1auiA1 ALA 308 HA -0.07 0.18 0.76 -0.75 4.34 4.46 1auiA1 ALA 308 HB3 -0.26 -0.02 -0.10 -0.04 1.41 0.99 1auiA1 PRO 309 HA 0.01 0.18 0.18 -0.51 4.44 4.31 1auiA1 PRO 309 HB2 0.01 -0.07 -0.15 -0.04 2.28 2.03 1auiA1 PRO 309 HB3 -0.25 0.10 -0.14 -0.04 2.02 1.69 1auiA1 PRO 309 HG2 0.12 -0.09 -0.08 -0.04 2.03 1.94 1auiA1 PRO 309 HG3 0.09 0.18 -0.27 -0.04 2.03 1.99 1auiA1 PRO 309 HD2 0.08 0.04 0.12 -0.04 3.68 3.87 1auiA1 PRO 309 HD3 -0.20 0.23 -0.15 -0.04 3.65 3.50 1auiA1 ASN 310 H 0.12 0.81 0.17 -0.55 8.53 9.08 1auiA1 ASN 310 HA 0.19 -0.26 0.32 -0.75 4.76 4.26 1auiA1 ASN 310 HB2 0.11 0.05 -0.09 -0.04 2.88 2.92 1auiA1 ASN 310 HB3 0.14 0.12 -0.15 -0.04 2.79 2.87 1auiA1 ASN 310 HD21 0.09 0.19 -0.05 -0.04 7.03 7.22 1auiA1 ASN 310 HD22 0.12 0.04 -0.02 -0.04 7.74 7.84 1auiA1 TYR 311 H 0.31 0.08 -0.17 -0.55 8.29 7.97 1auiA1 TYR 311 HA 0.05 0.11 0.32 -0.75 4.56 4.28 1auiA1 TYR 311 HB2 0.16 0.27 0.05 -0.04 3.06 3.50 1auiA1 TYR 311 HB3 -0.36 -0.12 0.06 -0.04 2.98 2.52 1auiA1 TYR 311 HD2 -0.72 -0.00 -0.03 -0.04 7.15 6.35 1auiA1 TYR 311 HE2 -0.25 0.04 -0.05 -0.04 6.85 6.55 1auiA1 LEU 312 H -0.13 0.20 0.16 -0.55 8.37 8.05 1auiA1 LEU 312 HA -0.23 0.07 0.32 -0.75 4.35 3.77 1auiA1 LEU 312 HB2 -0.10 0.05 0.07 -0.04 1.64 1.62 1auiA1 LEU 312 HB3 -0.19 0.05 0.19 -0.04 1.64 1.64 1auiA1 LEU 312 HG -1.56 -0.07 -0.32 -0.04 1.64 -0.35 1auiA1 LEU 312 HD13 -0.17 0.02 -0.04 -0.04 0.93 0.71 1auiA1 LEU 312 HD23 -0.62 0.01 0.02 -0.04 0.89 0.26 1auiA1 ASP 313 H 0.08 0.67 -0.33 -0.55 8.40 8.28 1auiA1 ASP 313 HA 0.12 0.05 0.30 -0.75 4.63 4.35 1auiA1 ASP 313 HB2 0.05 0.27 0.13 -0.04 2.71 3.12 1auiA1 ASP 313 HB3 0.10 -0.04 0.19 -0.04 2.70 2.91 1auiA1 VAL 314 H 0.09 0.18 -0.62 -0.55 8.24 7.34 1auiA1 VAL 314 HA 0.04 0.24 0.88 -0.75 4.13 4.54 1auiA1 VAL 314 HB -0.04 -0.02 0.04 -0.04 2.12 2.06 1auiA1 VAL 314 HG13 -0.00 0.05 -0.19 -0.04 0.97 0.80 1auiA1 VAL 314 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.76 1auiA1 TYR 315 H 0.33 0.62 0.05 -0.55 8.29 8.74 1auiA1 TYR 315 HA -0.03 0.13 0.26 -0.75 4.56 4.17 1auiA1 TYR 315 HB2 0.20 -0.01 0.15 -0.04 3.06 3.36 1auiA1 TYR 315 HB3 0.34 -0.07 -0.01 -0.04 2.98 3.19 1auiA1 TYR 315 HD2 -0.63 0.02 -0.07 -0.04 7.15 6.43 1auiA1 TYR 315 HE2 -0.42 0.01 -0.12 -0.04 6.85 6.29 1auiA1 ASN 316 H 0.21 0.03 -0.39 -0.55 8.53 7.83 1auiA1 ASN 316 HA 0.13 0.01 0.17 -0.75 4.76 4.32 1auiA1 ASN 316 HB2 0.08 -0.01 0.03 -0.04 2.88 2.94 1auiA1 ASN 316 HB3 0.10 0.15 -0.34 -0.04 2.79 2.65 1auiA1 ASN 316 HD21 0.12 -0.19 0.06 -0.04 7.03 6.99 1auiA1 ASN 316 HD22 0.18 0.53 0.09 -0.04 7.74 8.50 1auiA1 ASN 317 H 0.29 -0.16 -0.19 -0.55 8.53 7.92 1auiA1 ASN 317 HA 0.06 0.17 0.52 -0.75 4.76 4.75 1auiA1 ASN 317 HB2 -0.01 0.39 0.19 -0.04 2.88 3.41 1auiA1 ASN 317 HB3 0.38 -0.09 -0.05 -0.04 2.79 2.99 1auiA1 ASN 317 HD21 0.27 0.52 -0.01 -0.04 7.03 7.76 1auiA1 ASN 317 HD22 0.19 0.40 -0.10 -0.04 7.74 8.19 1auiA1 LYS 318 H -0.04 0.55 0.36 -0.55 8.42 8.74 1auiA1 LYS 318 HA -0.04 0.06 0.78 -0.75 4.32 4.36 1auiA1 LYS 318 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.88 1auiA1 LYS 318 HB3 -0.05 0.13 0.07 -0.04 1.79 1.90 1auiA1 LYS 318 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.39 1auiA1 LYS 318 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1auiA1 LYS 318 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1auiA1 LYS 318 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1auiA1 LYS 318 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1auiA1 LYS 318 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1auiA1 ALA 319 H -0.35 0.73 0.34 -0.55 8.40 8.57 1auiA1 ALA 319 HA -0.17 0.23 0.84 -0.75 4.34 4.48 1auiA1 ALA 319 HB3 -0.97 -0.04 -0.15 -0.04 1.41 0.21 1auiA1 ALA 320 H -0.13 0.50 0.32 -0.55 8.40 8.54 1auiA1 ALA 320 HA 0.07 0.29 0.59 -0.75 4.34 4.53 1auiA1 ALA 320 HB3 0.02 0.04 -0.17 -0.04 1.41 1.27 1auiA1 VAL 321 H 0.06 0.55 0.28 -0.55 8.24 8.59 1auiA1 VAL 321 HA -0.01 0.13 0.54 -0.75 4.13 4.04 1auiA1 VAL 321 HB -0.07 0.04 -0.05 -0.04 2.12 2.00 1auiA1 VAL 321 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.89 1auiA1 VAL 321 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 1auiA1 LEU 322 H -0.09 0.76 0.28 -0.55 8.37 8.78 1auiA1 LEU 322 HA -0.10 0.16 0.79 -0.75 4.35 4.45 1auiA1 LEU 322 HB2 -0.09 0.01 -0.05 -0.04 1.64 1.47 1auiA1 LEU 322 HB3 -0.11 -0.10 0.17 -0.04 1.64 1.56 1auiA1 LEU 322 HG -0.12 0.01 -0.17 -0.04 1.64 1.32 1auiA1 LEU 322 HD13 -0.14 -0.00 -0.17 -0.04 0.93 0.58 1auiA1 LEU 322 HD23 -0.17 0.00 -0.28 -0.04 0.89 0.40 1auiA1 LYS 323 H -0.06 0.67 0.22 -0.55 8.42 8.70 1auiA1 LYS 323 HA -0.07 0.33 1.19 -0.75 4.32 5.02 1auiA1 LYS 323 HB2 -0.04 -0.04 0.18 -0.04 1.87 1.93 1auiA1 LYS 323 HB3 -0.06 0.03 0.04 -0.04 1.79 1.76 1auiA1 LYS 323 HG2 -0.11 0.05 -0.20 -0.04 1.46 1.16 1auiA1 LYS 323 HG3 -0.06 -0.06 -0.26 -0.04 1.46 1.04 1auiA1 LYS 323 HD2 -0.06 0.05 -0.09 -0.04 1.69 1.55 1auiA1 LYS 323 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.49 1auiA1 LYS 323 HE2 -0.08 -0.09 -0.03 -0.04 2.99 2.75 1auiA1 LYS 323 HE3 -0.13 0.11 0.05 -0.04 2.99 2.97 1auiA1 TYR 324 H 0.07 0.47 0.22 -0.55 8.29 8.50 1auiA1 TYR 324 HA -0.04 0.28 0.97 -0.75 4.56 5.01 1auiA1 TYR 324 HB2 -0.12 -0.02 -0.00 -0.04 3.06 2.88 1auiA1 TYR 324 HB3 -0.06 -0.06 0.16 -0.04 2.98 2.98 1auiA1 TYR 324 HD2 0.04 0.16 -0.12 -0.04 7.15 7.18 1auiA1 TYR 324 HE2 0.13 0.02 -0.28 -0.04 6.85 6.68 1auiA1 GLU 325 H -0.03 0.76 0.37 -0.55 8.60 9.16 1auiA1 GLU 325 HA -0.30 -0.03 0.53 -0.75 4.29 3.74 1auiA1 GLU 325 HB2 -0.09 0.16 -0.02 -0.04 2.09 2.11 1auiA1 GLU 325 HB3 -0.06 0.04 -0.10 -0.04 1.99 1.83 1auiA1 GLU 325 HG2 -0.08 0.01 -0.19 -0.04 2.34 2.04 1auiA1 GLU 325 HG3 -0.10 -0.09 0.15 -0.04 2.34 2.25 1auiA1 ASN 326 H -0.18 0.19 0.15 -0.55 8.53 8.15 1auiA1 ASN 326 HA -0.09 0.04 0.33 -0.75 4.76 4.29 1auiA1 ASN 326 HB2 -0.04 0.20 0.01 -0.04 2.88 3.01 1auiA1 ASN 326 HB3 -0.03 0.01 0.21 -0.04 2.79 2.93 1auiA1 ASN 326 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 1auiA1 ASN 326 HD22 -0.03 0.04 -0.07 -0.04 7.74 7.64 1auiA1 ASN 327 H -0.32 0.01 -0.29 -0.55 8.53 7.38 1auiA1 ASN 327 HA -0.03 -0.01 0.17 -0.75 4.76 4.14 1auiA1 ASN 327 HB2 -0.02 -0.07 -0.48 -0.04 2.88 2.27 1auiA1 ASN 327 HB3 0.04 0.08 0.18 -0.04 2.79 3.05 1auiA1 ASN 327 HD21 0.06 0.03 -0.02 -0.04 7.03 7.07 1auiA1 ASN 327 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 1auiA1 VAL 328 H 0.00 0.43 -0.44 -0.55 8.24 7.68 1auiA1 VAL 328 HA 0.15 0.15 0.86 -0.75 4.13 4.54 1auiA1 VAL 328 HB 0.03 0.17 0.16 -0.04 2.12 2.44 1auiA1 VAL 328 HG13 0.05 -0.03 -0.12 -0.04 0.97 0.83 1auiA1 VAL 328 HG23 0.04 0.03 -0.09 -0.04 0.95 0.90 1auiA1 MET 329 H 0.21 0.23 -0.00 -0.55 8.47 8.36 1auiA1 MET 329 HA 0.17 0.16 0.69 -0.75 4.52 4.79 1auiA1 MET 329 HB2 0.08 0.00 -0.03 -0.04 2.15 2.16 1auiA1 MET 329 HB3 0.18 0.01 0.13 -0.04 2.03 2.32 1auiA1 MET 329 HG2 -0.04 -0.02 -0.16 -0.04 2.63 2.36 1auiA1 MET 329 HG3 -0.08 0.02 -0.19 -0.04 2.56 2.26 1auiA1 MET 329 HE3 -1.03 -0.00 -0.13 -0.04 2.10 0.89 1auiA1 ASN 330 H 0.03 0.52 -0.06 -0.55 8.53 8.49 1auiA1 ASN 330 HA -0.04 0.09 0.75 -0.75 4.76 4.81 1auiA1 ASN 330 HB2 -0.00 -0.02 -0.01 -0.04 2.88 2.81 1auiA1 ASN 330 HB3 -0.02 0.06 0.09 -0.04 2.79 2.88 1auiA1 ASN 330 HD21 -0.03 0.01 -0.14 -0.04 7.03 6.83 1auiA1 ASN 330 HD22 -0.03 -0.01 -0.21 -0.04 7.74 7.45 1auiA1 ILE 331 H -0.15 0.15 0.15 -0.55 8.25 7.84 1auiA1 ILE 331 HA -0.17 0.23 0.88 -0.75 4.18 4.36 1auiA1 ILE 331 HB -0.50 -0.04 0.13 -0.04 1.89 1.44 1auiA1 ILE 331 HG12 -0.32 0.01 -0.04 -0.04 1.49 1.09 1auiA1 ILE 331 HG13 -1.00 -0.03 -0.07 -0.04 1.21 0.07 1auiA1 ILE 331 HG23 -0.52 0.01 -0.20 -0.04 0.93 0.17 1auiA1 ILE 331 HD13 -0.22 0.01 -0.21 -0.04 0.88 0.42 1auiA1 ARG 332 H -0.06 0.64 0.26 -0.55 8.46 8.74 1auiA1 ARG 332 HA -0.02 0.12 0.92 -0.75 4.34 4.61 1auiA1 ARG 332 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 1auiA1 ARG 332 HB3 0.03 0.05 -0.00 -0.04 1.80 1.84 1auiA1 ARG 332 HG2 -0.03 -0.03 -0.17 -0.04 1.67 1.39 1auiA1 ARG 332 HG3 -0.02 0.11 -0.05 -0.04 1.67 1.67 1auiA1 ARG 332 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1auiA1 ARG 332 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.10 1auiA1 GLN 333 H 0.01 0.12 0.06 -0.55 8.47 8.11 1auiA1 GLN 333 HA 0.04 0.30 0.89 -0.75 4.36 4.84 1auiA1 GLN 333 HB2 0.04 -0.09 0.11 -0.04 2.15 2.16 1auiA1 GLN 333 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 1auiA1 GLN 333 HG2 0.07 0.23 0.05 -0.04 2.40 2.71 1auiA1 GLN 333 HG3 0.00 -0.09 -0.03 -0.04 2.39 2.23 1auiA1 GLN 333 HE21 0.08 -0.16 0.07 -0.04 6.97 6.92 1auiA1 GLN 333 HE22 0.13 0.80 0.20 -0.04 7.69 8.78 1auiA1 PHE 334 H -0.12 0.65 0.30 -0.55 8.34 8.62 1auiA1 PHE 334 HA 0.02 0.06 0.55 -0.75 4.62 4.48 1auiA1 PHE 334 HB2 0.02 -0.00 0.07 -0.04 3.15 3.19 1auiA1 PHE 334 HB3 0.00 0.10 -0.21 -0.04 3.06 2.91 1auiA1 PHE 334 HD2 0.00 0.17 -0.25 -0.04 7.28 7.16 1auiA1 PHE 334 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.14 1auiA1 PHE 334 HZ -0.04 0.13 -0.07 -0.04 7.32 7.30 1auiA1 ASN 335 H 0.18 0.14 0.13 -0.55 8.53 8.44 1auiA1 ASN 335 HA 0.02 0.11 0.84 -0.75 4.76 4.97 1auiA1 ASN 335 HB2 0.09 0.05 0.07 -0.04 2.88 3.04 1auiA1 ASN 335 HB3 0.06 -0.03 0.14 -0.04 2.79 2.92 1auiA1 ASN 335 HD21 0.04 -0.00 -0.03 -0.04 7.03 7.00 1auiA1 ASN 335 HD22 0.05 0.02 0.00 -0.04 7.74 7.78 1auiA1 CYS 336 H 0.08 0.07 0.07 -0.55 8.50 8.17 1auiA1 CYS 336 HA 0.16 0.12 0.47 -0.75 4.58 4.58 1auiA1 CYS 336 HB2 0.16 0.08 0.00 -0.04 2.97 3.16 1auiA1 CYS 336 HB3 0.12 -0.05 -0.20 -0.04 2.97 2.79 1auiA1 SER 337 H 0.18 0.15 0.11 -0.55 8.46 8.36 1auiA1 SER 337 HA 0.09 0.19 0.78 -0.75 4.49 4.79 1auiA1 SER 337 HB2 0.18 -0.08 -0.14 -0.04 3.95 3.87 1auiA1 SER 337 HB3 0.13 0.11 0.06 -0.04 3.93 4.18 1auiA1 PRO 338 HA -0.11 0.06 0.55 -0.51 4.44 4.42 1auiA1 PRO 338 HB2 -0.08 0.03 -0.03 -0.04 2.28 2.16 1auiA1 PRO 338 HB3 -0.09 0.03 0.07 -0.04 2.02 1.99 1auiA1 PRO 338 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1auiA1 PRO 338 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1auiA1 PRO 338 HD2 0.04 0.11 0.19 -0.04 3.68 3.98 1auiA1 PRO 338 HD3 0.04 0.15 0.21 -0.04 3.65 4.02 1auiA1 HIS 339 H -0.49 0.27 0.23 -0.55 8.41 7.87 1auiA1 HIS 339 HA -1.05 0.17 0.68 -0.75 4.63 3.67 1auiA1 HIS 339 HB2 -0.31 0.00 0.13 -0.04 3.26 3.05 1auiA1 HIS 339 HB3 0.05 -0.07 -0.12 -0.04 3.20 3.02 1auiA1 HIS 339 HD2 0.19 0.06 -0.03 -0.04 6.97 7.15 1auiA1 HIS 339 HE1 0.21 -0.04 -0.01 -0.04 7.75 7.87 1auiA1 PRO 340 HA -0.05 0.07 0.58 -0.51 4.44 4.53 1auiA1 PRO 340 HB2 0.23 -0.01 -0.07 -0.04 2.28 2.38 1auiA1 PRO 340 HB3 -0.09 0.06 0.10 -0.04 2.02 2.06 1auiA1 PRO 340 HG2 -0.12 0.10 0.01 -0.04 2.03 1.97 1auiA1 PRO 340 HG3 -0.24 0.09 0.03 -0.04 2.03 1.86 1auiA1 PRO 340 HD2 -0.83 0.02 0.17 -0.04 3.68 3.00 1auiA1 PRO 340 HD3 -1.53 0.15 0.17 -0.04 3.65 2.41 1auiA1 TYR 341 H 0.07 0.12 0.19 -0.55 8.29 8.12 1auiA1 TYR 341 HA 0.18 0.16 0.72 -0.75 4.56 4.87 1auiA1 TYR 341 HB2 -0.04 0.03 0.08 -0.04 3.06 3.08 1auiA1 TYR 341 HB3 -0.10 -0.02 0.10 -0.04 2.98 2.91 1auiA1 TYR 341 HD2 -0.04 -0.00 -0.07 -0.04 7.15 7.00 1auiA1 TYR 341 HE2 -0.11 -0.03 -0.06 -0.04 6.85 6.61 1auiA1 TRP 342 H -0.74 0.28 0.23 -0.55 7.97 7.19 1auiA1 TRP 342 HA -0.42 0.16 0.75 -0.75 4.62 4.36 1auiA1 TRP 342 HB2 -0.28 -0.05 0.01 -0.04 3.23 2.87 1auiA1 TRP 342 HB3 -0.71 0.05 -0.08 -0.04 3.23 2.45 1auiA1 TRP 342 HD1 -0.31 -0.01 -0.21 -0.04 7.22 6.65 1auiA1 TRP 342 HE1 0.08 0.01 -0.05 -0.04 10.20 10.20 1auiA1 TRP 342 HE3 -0.22 -0.08 0.06 -0.04 7.59 7.30 1auiA1 TRP 342 HZ2 0.07 0.02 0.02 -0.04 7.44 7.50 1auiA1 TRP 342 HZ3 -0.01 0.03 -0.03 -0.04 7.13 7.08 1auiA1 TRP 342 HH2 -0.03 0.02 -0.01 -0.04 7.19 7.13 1auiA1 LEU 343 H -0.08 0.17 0.11 -0.55 8.37 8.02 1auiA1 LEU 343 HA -0.32 0.16 0.57 -0.75 4.35 4.01 1auiA1 LEU 343 HB2 -0.22 0.22 0.11 -0.04 1.64 1.71 1auiA1 LEU 343 HB3 -0.36 0.04 0.02 -0.04 1.64 1.31 1auiA1 LEU 343 HG -0.43 -0.06 -0.03 -0.04 1.64 1.07 1auiA1 LEU 343 HD13 -0.82 0.04 -0.14 -0.04 0.93 -0.03 1auiA1 LEU 343 HD23 -0.89 0.01 -0.00 -0.04 0.89 -0.04 1auiA1 PRO 344 HA -0.09 -0.02 0.45 -0.51 4.44 4.27 1auiA1 PRO 344 HB2 -0.06 0.02 0.14 -0.04 2.28 2.34 1auiA1 PRO 344 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1auiA1 PRO 344 HG2 -0.02 0.06 0.11 -0.04 2.03 2.14 1auiA1 PRO 344 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 1auiA1 PRO 344 HD2 -0.19 0.10 0.23 -0.04 3.68 3.78 1auiA1 PRO 344 HD3 -0.10 0.23 0.25 -0.04 3.65 3.99 1auiA1 ASN 345 H -0.37 0.13 0.20 -0.55 8.53 7.95 1auiA1 ASN 345 HA -0.22 -0.03 0.33 -0.75 4.76 4.08 1auiA1 ASN 345 HB2 -0.06 -0.04 -0.25 -0.04 2.88 2.49 1auiA1 ASN 345 HB3 -0.06 0.14 0.08 -0.04 2.79 2.91 1auiA1 ASN 345 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1auiA1 ASN 345 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 1auiA1 PHE 346 H -0.97 0.35 -0.13 -0.55 8.34 7.04 1auiA1 PHE 346 HA -0.36 0.02 0.26 -0.75 4.62 3.79 1auiA1 PHE 346 HB2 -0.38 0.19 -0.09 -0.04 3.15 2.83 1auiA1 PHE 346 HB3 -0.53 -0.01 0.13 -0.04 3.06 2.61 1auiA1 PHE 346 HD2 -1.77 0.05 -0.20 -0.04 7.28 5.32 1auiA1 PHE 346 HE2 -0.80 0.11 0.04 -0.04 7.38 6.69 1auiA1 PHE 346 HZ -0.28 -0.10 0.01 -0.04 7.32 6.91 1auiA1 MET 347 H -0.13 0.21 -0.54 -0.55 8.47 7.46 1auiA1 MET 347 HA 0.03 0.07 0.48 -0.75 4.52 4.34 1auiA1 MET 347 HB2 -0.05 0.24 -0.03 -0.04 2.15 2.27 1auiA1 MET 347 HB3 -0.11 -0.10 -0.06 -0.04 2.03 1.72 1auiA1 MET 347 HG2 0.11 0.00 -0.14 -0.04 2.63 2.57 1auiA1 MET 347 HG3 0.06 0.00 -0.04 -0.04 2.56 2.55 1auiA1 MET 347 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 1auiA1 ASP 348 H 0.08 0.12 0.19 -0.55 8.40 8.24 1auiA1 ASP 348 HA 0.04 0.17 0.56 -0.75 4.63 4.64 1auiA1 ASP 348 HB2 0.04 -0.01 0.15 -0.04 2.71 2.84 1auiA1 ASP 348 HB3 0.09 0.17 0.16 -0.04 2.70 3.07 1auiA1 VAL 349 H -0.06 0.21 0.16 -0.55 8.24 8.00 1auiA1 VAL 349 HA 0.37 0.13 0.30 -0.75 4.13 4.18 1auiA1 VAL 349 HB 0.20 0.02 0.11 -0.04 2.12 2.41 1auiA1 VAL 349 HG13 0.06 0.03 0.05 -0.04 0.97 1.07 1auiA1 VAL 349 HG23 -0.31 0.01 0.03 -0.04 0.95 0.64 1auiA1 PHE 350 H -0.04 0.08 -0.27 -0.55 8.34 7.56 1auiA1 PHE 350 HA 0.09 0.10 0.42 -0.75 4.62 4.48 1auiA1 PHE 350 HB2 0.07 -0.05 0.13 -0.04 3.15 3.26 1auiA1 PHE 350 HB3 0.06 0.06 0.02 -0.04 3.06 3.16 1auiA1 PHE 350 HD2 0.05 0.01 0.02 -0.04 7.28 7.32 1auiA1 PHE 350 HE2 0.04 0.03 -0.00 -0.04 7.38 7.41 1auiA1 PHE 350 HZ 0.04 0.03 -0.00 -0.04 7.32 7.35 1auiA1 THR 351 H 0.26 0.08 -0.04 -0.55 8.28 8.02 1auiA1 THR 351 HA 0.15 0.04 0.33 -0.75 4.39 4.16 1auiA1 THR 351 HB 0.16 0.08 0.05 -0.04 4.32 4.57 1auiA1 THR 351 HG23 0.11 0.02 -0.06 -0.04 1.22 1.25 1auiA1 TRP 352 H 0.35 0.27 -0.58 -0.55 7.97 7.46 1auiA1 TRP 352 HA 0.04 0.06 0.46 -0.75 4.62 4.43 1auiA1 TRP 352 HB2 0.02 0.06 -0.10 -0.04 3.23 3.17 1auiA1 TRP 352 HB3 0.01 -0.01 0.12 -0.04 3.23 3.32 1auiA1 TRP 352 HD1 0.02 0.01 0.04 -0.04 7.22 7.25 1auiA1 TRP 352 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.15 1auiA1 TRP 352 HE3 -0.02 -0.04 0.04 -0.04 7.59 7.52 1auiA1 TRP 352 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.36 1auiA1 TRP 352 HZ3 -0.03 -0.02 -0.01 -0.04 7.13 7.03 1auiA1 TRP 352 HH2 -0.04 0.00 -0.02 -0.04 7.19 7.09 1auiA1 SER 353 H 0.17 0.61 0.06 -0.55 8.46 8.75 1auiA1 SER 353 HA -0.39 0.08 0.61 -0.75 4.49 4.04 1auiA1 SER 353 HB2 -0.16 -0.09 0.08 -0.04 3.95 3.74 1auiA1 SER 353 HB3 -0.37 -0.02 0.11 -0.04 3.93 3.61 1auiA1 LEU 354 H 0.11 0.85 0.08 -0.55 8.37 8.87 1auiA1 LEU 354 HA 0.07 -0.07 0.34 -0.75 4.35 3.94 1auiA1 LEU 354 HB2 0.11 0.02 0.05 -0.04 1.64 1.79 1auiA1 LEU 354 HB3 0.08 0.08 -0.01 -0.04 1.64 1.75 1auiA1 LEU 354 HG 0.03 -0.03 -0.10 -0.04 1.64 1.50 1auiA1 LEU 354 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 1auiA1 LEU 354 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1auiA1 PRO 355 HA 0.03 0.03 0.58 -0.51 4.44 4.57 1auiA1 PRO 355 HB2 0.04 0.06 0.09 -0.04 2.28 2.44 1auiA1 PRO 355 HB3 0.04 0.00 0.07 -0.04 2.02 2.09 1auiA1 PRO 355 HG2 0.06 0.12 0.06 -0.04 2.03 2.24 1auiA1 PRO 355 HG3 0.05 -0.03 0.02 -0.04 2.03 2.02 1auiA1 PRO 355 HD2 0.05 0.37 -0.29 -0.04 3.68 3.76 1auiA1 PRO 355 HD3 0.07 0.05 -0.04 -0.04 3.65 3.69 1auiA1 PHE 356 H 0.10 0.34 -0.08 -0.55 8.34 8.15 1auiA1 PHE 356 HA -0.07 0.01 0.40 -0.75 4.62 4.22 1auiA1 PHE 356 HB2 -0.17 0.03 0.14 -0.04 3.15 3.10 1auiA1 PHE 356 HB3 -0.17 0.15 0.14 -0.04 3.06 3.14 1auiA1 PHE 356 HD2 -0.10 0.01 -0.08 -0.04 7.28 7.07 1auiA1 PHE 356 HE2 -0.06 0.00 -0.02 -0.04 7.38 7.26 1auiA1 PHE 356 HZ -0.05 0.01 -0.01 -0.04 7.32 7.23 1auiA1 VAL 357 H 0.10 0.47 -0.16 -0.55 8.24 8.09 1auiA1 VAL 357 HA -0.01 0.02 0.52 -0.75 4.13 3.90 1auiA1 VAL 357 HB 0.04 0.12 0.19 -0.04 2.12 2.43 1auiA1 VAL 357 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1auiA1 VAL 357 HG23 0.09 0.04 -0.03 -0.04 0.95 1.00 1auiA1 GLY 358 H -0.00 0.62 0.06 -0.55 8.43 8.56 1auiA1 GLY 358 HA2 -0.03 -0.04 0.36 -0.51 4.01 3.80 1auiA1 GLY 358 HA3 -0.02 0.07 0.37 -0.51 4.01 3.92 1auiA1 GLU 359 H -0.07 0.53 -0.35 -0.55 8.60 8.16 1auiA1 GLU 359 HA -0.07 0.01 0.36 -0.75 4.29 3.83 1auiA1 GLU 359 HB2 -0.06 0.07 0.10 -0.04 2.09 2.16 1auiA1 GLU 359 HB3 -0.18 0.04 0.17 -0.04 1.99 1.98 1auiA1 GLU 359 HG2 -0.11 -0.05 -0.10 -0.04 2.34 2.04 1auiA1 GLU 359 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.23 1auiA1 LYS 360 H -0.31 0.73 0.08 -0.55 8.42 8.36 1auiA1 LYS 360 HA -0.22 0.01 0.53 -0.75 4.32 3.88 1auiA1 LYS 360 HB2 -0.39 0.10 0.21 -0.04 1.87 1.74 1auiA1 LYS 360 HB3 -0.28 -0.07 0.07 -0.04 1.79 1.46 1auiA1 LYS 360 HG2 -0.85 -0.02 0.14 -0.04 1.46 0.69 1auiA1 LYS 360 HG3 -1.91 -0.03 0.06 -0.04 1.46 -0.46 1auiA1 LYS 360 HD2 -0.35 -0.01 0.03 -0.04 1.69 1.32 1auiA1 LYS 360 HD3 -0.29 -0.03 0.05 -0.04 1.68 1.37 1auiA1 LYS 360 HE2 -0.30 -0.01 -0.02 -0.04 2.99 2.63 1auiA1 LYS 360 HE3 -0.51 0.00 0.01 -0.04 2.99 2.45 1auiA1 VAL 361 H -0.10 0.74 -0.05 -0.55 8.24 8.29 1auiA1 VAL 361 HA -0.06 0.07 0.65 -0.75 4.13 4.04 1auiA1 VAL 361 HB -0.03 -0.04 0.05 -0.04 2.12 2.06 1auiA1 VAL 361 HG13 -0.03 0.01 0.01 -0.04 0.97 0.91 1auiA1 VAL 361 HG23 -0.04 0.10 -0.05 -0.04 0.95 0.92 1auiA1 THR 362 H -0.06 0.47 -0.15 -0.55 8.28 7.98 1auiA1 THR 362 HA -0.03 0.02 0.44 -0.75 4.39 4.06 1auiA1 THR 362 HB -0.05 0.14 0.23 -0.04 4.32 4.61 1auiA1 THR 362 HG23 -0.03 -0.03 -0.03 -0.04 1.22 1.09 1auiA1 GLU 363 H -0.07 0.60 -0.06 -0.55 8.60 8.52 1auiA1 GLU 363 HA -0.04 -0.01 0.33 -0.75 4.29 3.81 1auiA1 GLU 363 HB2 -0.07 0.03 0.13 -0.04 2.09 2.13 1auiA1 GLU 363 HB3 -0.10 0.09 0.18 -0.04 1.99 2.12 1auiA1 GLU 363 HG2 -0.05 -0.01 -0.27 -0.04 2.34 1.97 1auiA1 GLU 363 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.23 1auiA1 MET 364 H -0.06 0.44 -0.32 -0.55 8.47 7.98 1auiA1 MET 364 HA -0.04 0.01 0.46 -0.75 4.52 4.20 1auiA1 MET 364 HB2 -0.05 0.09 0.20 -0.04 2.15 2.35 1auiA1 MET 364 HB3 -0.04 0.13 0.22 -0.04 2.03 2.30 1auiA1 MET 364 HG2 -0.02 -0.04 -0.22 -0.04 2.63 2.30 1auiA1 MET 364 HG3 -0.02 -0.03 0.06 -0.04 2.56 2.52 1auiA1 MET 364 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 1auiA1 LEU 365 H -0.03 0.53 -0.12 -0.55 8.37 8.20 1auiA1 LEU 365 HA -0.02 -0.03 0.43 -0.75 4.35 3.98 1auiA1 LEU 365 HB2 -0.02 0.10 0.10 -0.04 1.64 1.77 1auiA1 LEU 365 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 1auiA1 LEU 365 HG -0.02 0.26 0.14 -0.04 1.64 1.97 1auiA1 LEU 365 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 1auiA1 LEU 365 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 1auiA1 VAL 366 H -0.03 0.59 -0.11 -0.55 8.24 8.15 1auiA1 VAL 366 HA -0.02 0.02 0.54 -0.75 4.13 3.92 1auiA1 VAL 366 HB -0.02 0.08 0.13 -0.04 2.12 2.26 1auiA1 VAL 366 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1auiA1 VAL 366 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.92 1auiA1 ASN 367 H -0.02 0.51 -0.23 -0.55 8.53 8.24 1auiA1 ASN 367 HA -0.02 0.01 0.31 -0.75 4.76 4.31 1auiA1 ASN 367 HB2 -0.02 0.23 0.24 -0.04 2.88 3.29 1auiA1 ASN 367 HB3 -0.02 -0.06 -0.01 -0.04 2.79 2.66 1auiA1 ASN 367 HD21 -0.03 -0.09 -0.03 -0.04 7.03 6.84 1auiA1 ASN 367 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 1auiA1 VAL 368 H -0.02 0.44 -0.00 -0.55 8.24 8.11 1auiA1 VAL 368 HA -0.01 0.01 0.38 -0.75 4.13 3.76 1auiA1 VAL 368 HB -0.01 0.04 0.17 -0.04 2.12 2.27 1auiA1 VAL 368 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.84 1auiA1 VAL 368 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 1auiA1 LEU 369 H -0.01 0.50 -0.24 -0.55 8.37 8.07 1auiA1 LEU 369 HA -0.01 -0.02 0.39 -0.75 4.35 3.96 1auiA1 LEU 369 HB2 -0.01 0.13 0.13 -0.04 1.64 1.84 1auiA1 LEU 369 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 1auiA1 LEU 369 HG -0.01 0.20 0.13 -0.04 1.64 1.91 1auiA1 LEU 369 HD13 -0.01 -0.03 0.00 -0.04 0.93 0.85 1auiA1 LEU 369 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 1auiA1 ASN 370 H -0.01 0.49 -0.28 -0.55 8.53 8.19 1auiA1 ASN 370 HA -0.01 0.15 0.61 -0.75 4.76 4.77 1auiA1 ASN 370 HB2 -0.01 0.17 0.10 -0.04 2.88 3.10 1auiA1 ASN 370 HB3 -0.01 -0.08 0.10 -0.04 2.79 2.76 1auiA1 ASN 370 HD21 -0.01 -0.08 -0.00 -0.04 7.03 6.90 1auiA1 ASN 370 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.71 1auiA1 ILE 371 H -0.01 0.28 -0.77 -0.55 8.25 7.20 1auiA1 ILE 371 HA -0.01 -0.01 0.42 -0.75 4.18 3.83 1auiA1 ILE 371 HB -0.01 0.28 0.24 -0.04 1.89 2.37 1auiA1 ILE 371 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.40 1auiA1 ILE 371 HG13 -0.00 -0.05 -0.03 -0.04 1.21 1.08 1auiA1 ILE 371 HG23 -0.01 -0.04 -0.01 -0.04 0.93 0.84 1auiA1 ILE 371 HD13 -0.01 -0.02 0.06 -0.04 0.88 0.88 1auiA1 CYS 372 H -0.01 0.32 -0.24 -0.55 8.50 8.03 1auiA1 CYS 372 HA -0.00 0.08 0.69 -0.75 4.58 4.60 1auiA1 CYS 372 HB2 -0.00 0.01 0.14 -0.04 2.97 3.07 1auiA1 CYS 372 HB3 -0.00 -0.01 0.06 -0.04 2.97 2.98 1auiA1 SER 373 H -0.00 0.17 -0.07 -0.55 8.46 8.01 1auiA1 SER 373 HA -0.00 0.24 0.65 -0.75 4.49 4.62 1auiA1 SER 373 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.93 1auiA1 SER 373 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 1auiA1 SER 469 HA 0.03 0.04 0.21 -0.75 4.49 4.02 1auiA1 SER 469 HB2 -0.00 0.09 0.07 -0.04 3.95 4.07 1auiA1 SER 469 HB3 -0.03 -0.17 0.01 -0.04 3.93 3.71 1auiA1 PHE 470 H 0.16 0.12 0.13 -0.55 8.34 8.20 1auiA1 PHE 470 HA -0.06 0.25 0.49 -0.75 4.62 4.55 1auiA1 PHE 470 HB2 0.03 0.16 0.15 -0.04 3.15 3.45 1auiA1 PHE 470 HB3 -0.01 -0.11 0.16 -0.04 3.06 3.07 1auiA1 PHE 470 HD2 0.12 0.06 -0.10 -0.04 7.28 7.32 1auiA1 PHE 470 HE2 0.07 0.03 -0.18 -0.04 7.38 7.26 1auiA1 PHE 470 HZ -0.05 0.08 -0.53 -0.04 7.32 6.78 1auiA1 GLU 471 H 0.07 0.10 -0.06 -0.55 8.60 8.15 1auiA1 GLU 471 HA -0.16 0.08 0.37 -0.75 4.29 3.83 1auiA1 GLU 471 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.09 1auiA1 GLU 471 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.92 1auiA1 GLU 471 HG2 0.06 0.04 0.03 -0.04 2.34 2.43 1auiA1 GLU 471 HG3 0.16 -0.04 0.04 -0.04 2.34 2.45 1auiA1 GLU 472 H -0.11 0.07 -0.36 -0.55 8.60 7.66 1auiA1 GLU 472 HA -0.10 -0.00 0.34 -0.75 4.29 3.77 1auiA1 GLU 472 HB2 -0.11 0.32 0.14 -0.04 2.09 2.41 1auiA1 GLU 472 HB3 -0.10 0.01 0.01 -0.04 1.99 1.88 1auiA1 GLU 472 HG2 -0.05 -0.04 0.02 -0.04 2.34 2.23 1auiA1 GLU 472 HG3 -0.05 -0.12 0.03 -0.04 2.34 2.15 1auiA1 ALA 473 H -0.32 0.71 -0.11 -0.55 8.40 8.13 1auiA1 ALA 473 HA -0.33 -0.01 0.21 -0.75 4.34 3.46 1auiA1 ALA 473 HB3 -0.85 0.05 -0.05 -0.04 1.41 0.52 1auiA1 LYS 474 H -0.67 0.46 -0.36 -0.55 8.42 7.29 1auiA1 LYS 474 HA -0.27 0.00 0.38 -0.75 4.32 3.68 1auiA1 LYS 474 HB2 -0.66 0.15 0.10 -0.04 1.87 1.42 1auiA1 LYS 474 HB3 -0.20 -0.02 0.15 -0.04 1.79 1.68 1auiA1 LYS 474 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.43 1auiA1 LYS 474 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1auiA1 LYS 474 HD2 0.11 -0.01 -0.05 -0.04 1.69 1.70 1auiA1 LYS 474 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.55 1auiA1 LYS 474 HE2 0.03 -0.00 -0.10 -0.04 2.99 2.87 1auiA1 LYS 474 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 1auiA1 GLY 475 H -0.16 0.82 0.15 -0.55 8.43 8.71 1auiA1 GLY 475 HA2 -0.03 -0.01 0.44 -0.51 4.01 3.90 1auiA1 GLY 475 HA3 -0.06 0.01 0.35 -0.51 4.01 3.81 1auiA1 LEU 476 H -0.13 0.58 -0.32 -0.55 8.37 7.95 1auiA1 LEU 476 HA -0.04 -0.01 0.43 -0.75 4.35 3.98 1auiA1 LEU 476 HB2 -0.14 0.16 0.05 -0.04 1.64 1.67 1auiA1 LEU 476 HB3 -0.07 -0.05 -0.05 -0.04 1.64 1.42 1auiA1 LEU 476 HG -0.07 -0.04 -0.01 -0.04 1.64 1.49 1auiA1 LEU 476 HD13 -0.09 -0.02 -0.21 -0.04 0.93 0.57 1auiA1 LEU 476 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 1auiA1 ASP 477 H -0.07 0.42 -0.44 -0.55 8.40 7.76 1auiA1 ASP 477 HA 0.04 0.04 0.67 -0.75 4.63 4.63 1auiA1 ASP 477 HB2 -0.00 0.20 0.12 -0.04 2.71 2.99 1auiA1 ASP 477 HB3 0.10 0.13 0.16 -0.04 2.70 3.06 1auiA1 ARG 478 H 0.02 0.36 -0.28 -0.55 8.46 8.00 1auiA1 ARG 478 HA 0.07 0.04 0.27 -0.75 4.34 3.96 1auiA1 ARG 478 HB2 0.04 0.04 0.15 -0.04 1.90 2.09 1auiA1 ARG 478 HB3 0.06 -0.00 -0.03 -0.04 1.80 1.78 1auiA1 ARG 478 HG2 0.04 -0.05 0.06 -0.04 1.67 1.68 1auiA1 ARG 478 HG3 0.01 0.14 0.25 -0.04 1.67 2.03 1auiA1 ARG 478 HD2 0.03 -0.00 0.05 -0.04 3.22 3.25 1auiA1 ARG 478 HD3 0.04 -0.03 0.02 -0.04 3.22 3.20 1auiA1 ILE 479 H 0.08 0.16 -0.10 -0.55 8.25 7.84 1auiA1 ILE 479 HA 0.10 0.09 0.34 -0.75 4.18 3.95 1auiA1 ILE 479 HB 0.11 0.02 0.05 -0.04 1.89 2.03 1auiA1 ILE 479 HG12 0.06 0.01 0.03 -0.04 1.49 1.56 1auiA1 ILE 479 HG13 0.06 -0.03 0.07 -0.04 1.21 1.27 1auiA1 ILE 479 HG23 0.11 0.01 0.01 -0.04 0.93 1.02 1auiA1 ILE 479 HD13 0.05 -0.00 0.02 -0.04 0.88 0.91 1auiA1 ASN 480 H 0.16 0.39 -0.33 -0.55 8.53 8.20 1auiA1 ASN 480 HA 0.51 0.06 0.32 -0.75 4.76 4.90 1auiA1 ASN 480 HB2 0.15 0.25 0.15 -0.04 2.88 3.40 1auiA1 ASN 480 HB3 0.23 -0.10 0.11 -0.04 2.79 2.99 1auiA1 ASN 480 HD21 0.09 -0.02 0.05 -0.04 7.03 7.10 1auiA1 ASN 480 HD22 0.08 0.04 0.11 -0.04 7.74 7.93 1auiA1 GLU 481 H 0.18 0.44 -0.28 -0.55 8.60 8.39 1auiA1 GLU 481 HA 0.20 0.05 0.66 -0.75 4.29 4.45 1auiA1 GLU 481 HB2 0.12 0.15 0.08 -0.04 2.09 2.39 1auiA1 GLU 481 HB3 0.11 -0.05 0.10 -0.04 1.99 2.11 1auiA1 GLU 481 HG2 0.13 -0.02 -0.13 -0.04 2.34 2.28 1auiA1 GLU 481 HG3 0.08 -0.07 -0.03 -0.04 2.34 2.27 1auiA1 ARG 482 H 0.24 0.29 -0.36 -0.55 8.46 8.07 1auiA1 ARG 482 HA 0.33 0.20 1.25 -0.75 4.34 5.36 1auiA1 ARG 482 HB2 0.03 -0.01 -0.15 -0.04 1.90 1.74 1auiA1 ARG 482 HB3 0.11 0.19 -0.02 -0.04 1.80 2.04 1auiA1 ARG 482 HG2 0.09 0.04 0.04 -0.04 1.67 1.80 1auiA1 ARG 482 HG3 0.02 0.10 -0.20 -0.04 1.67 1.55 1auiA1 ARG 482 HD2 0.05 0.06 -0.12 -0.04 3.22 3.17 1auiA1 ARG 482 HD3 0.04 -0.13 -0.06 -0.04 3.22 3.02 1auiA1 MET 483 H -0.15 0.60 0.21 -0.55 8.47 8.58 1auiA1 MET 483 HA 0.11 0.01 0.49 -0.75 4.52 4.37 1auiA1 MET 483 HB2 -1.45 -0.09 0.06 -0.04 2.15 0.63 1auiA1 MET 483 HB3 -0.49 0.12 0.12 -0.04 2.03 1.74 1auiA1 MET 483 HG2 -0.53 -0.09 -0.06 -0.04 2.63 1.92 1auiA1 MET 483 HG3 -0.25 0.11 -0.25 -0.04 2.56 2.14 1auiA1 MET 483 HE3 -0.51 -0.03 -0.05 -0.04 2.10 1.47 1auiA1 PRO 484 HA -0.50 0.06 0.51 -0.51 4.44 4.00 1auiA1 PRO 484 HB2 -0.78 -0.03 0.01 -0.04 2.28 1.44 1auiA1 PRO 484 HB3 -1.66 -0.02 0.12 -0.04 2.02 0.42 1auiA1 PRO 484 HG2 -0.34 -0.10 0.11 -0.04 2.03 1.65 1auiA1 PRO 484 HG3 -0.73 0.11 0.12 -0.04 2.03 1.49 1auiA1 PRO 484 HD2 0.28 -0.05 0.17 -0.04 3.68 4.04 1auiA1 PRO 484 HD3 0.29 0.40 0.29 -0.04 3.65 4.59 1auiA1 PRO 485 HA -0.05 0.01 0.39 -0.51 4.44 4.28 1auiA1 PRO 485 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.25 1auiA1 PRO 485 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.96 1auiA1 PRO 485 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.04 1auiA1 PRO 485 HG3 -0.05 0.08 0.09 -0.04 2.03 2.11 1auiA1 PRO 485 HD2 -0.32 0.07 0.19 -0.04 3.68 3.58 1auiA1 PRO 485 HD3 -0.26 0.23 0.26 -0.04 3.65 3.85 1auiA1 ARG 486 H -0.04 0.11 0.05 -0.55 8.46 8.04 1auiA1 ARG 486 HA -0.03 0.01 0.18 -0.75 4.34 3.75 1auiA1 ARG 486 HB2 0.04 0.17 0.25 -0.04 1.90 2.32 1auiA1 ARG 486 HB3 0.01 -0.04 0.08 -0.04 1.80 1.80 1auiA1 ARG 486 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.54 1auiA1 ARG 486 HG3 0.01 -0.09 -0.59 -0.04 1.67 0.96 1auiA1 ARG 486 HD2 0.04 0.06 -0.04 -0.04 3.22 3.23 1auiA1 ARG 486 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.12