============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. PHE 5 1.000 41.015 73.901 12.421 -99.200 -91.000 PHE 10 1.000 45.083 85.662 20.669 -99.200 -91.000 HIS 12 0.900 48.853 94.636 21.074 -99.200 -91.000 PHE 21 1.000 50.964 114.483 21.657 -99.200 -91.000 TRP 31 1.040 54.284 105.435 28.300 -99.200 -91.000 TRP6 31 1.020 52.142 104.777 29.044 -99.200 -91.000 PHE 35 1.000 56.877 105.720 23.399 -99.200 -91.000 HIS 46 0.900 45.610 88.475 24.687 -99.200 -91.000 TYR 47 0.840 44.793 84.496 34.265 -99.200 -91.000 TYR 52 0.840 34.123 83.759 25.607 -99.200 -91.000 TYR 57 0.840 36.396 77.205 21.487 -99.200 -91.000 PHE 60 1.000 37.046 71.497 19.355 -99.200 -91.000 TYR 65 0.840 49.805 71.943 25.625 -99.200 -91.000 HIS 67 0.900 52.484 67.236 20.819 -99.200 -91.000 TYR 71 0.840 51.810 75.512 15.385 -99.200 -91.000 PHE 92 1.000 44.978 74.477 26.347 -99.200 -91.000 TRP 100 1.040 55.660 72.105 36.129 -99.200 -91.000 TRP6 100 1.020 57.442 73.317 37.113 -99.200 -91.000 TRP 106 1.040 53.190 79.097 33.296 -99.200 -91.000 TRP6 106 1.020 55.397 78.299 32.968 -99.200 -91.000 HIS 112 0.900 55.229 76.267 17.670 -99.200 -91.000 TYR 123 0.840 55.147 93.281 11.815 -99.200 -91.000 PHE 126 1.000 51.509 89.816 4.090 -99.200 -91.000 PHE 132 1.000 48.633 97.368 0.404 -99.200 -91.000 PHE 145 1.000 41.774 109.099 2.266 -99.200 -91.000 HIS 150 0.900 36.749 119.283 1.744 -99.200 -91.000 TYR 152 0.840 36.823 114.010 10.121 -99.200 -91.000 PHE 155 1.000 40.243 117.654 15.092 -99.200 -91.000 HIS 166 0.900 51.994 122.171 11.621 -99.200 -91.000 PHE 171 1.000 51.148 104.617 10.645 -99.200 -91.000 TRP 174 1.040 45.771 104.345 14.648 -99.200 -91.000 TRP6 174 1.020 45.739 102.537 13.116 -99.200 -91.000 TYR 178 0.840 42.453 107.282 18.984 -99.200 -91.000 TYR 182 0.840 42.207 104.182 23.805 -99.200 -91.000 HIS 187 0.900 48.115 101.855 31.096 -99.200 -91.000 PHE 189 1.000 51.258 108.192 32.246 -99.200 -91.000 TRP 194 1.040 46.647 119.861 22.889 -99.200 -91.000 TRP6 194 1.020 46.560 118.012 21.411 -99.200 -91.000 TYR 215 0.840 44.141 96.013 5.989 -99.200 -91.000 HIS 218 0.900 41.036 103.076 -5.678 -99.200 -91.000 HIS 238 0.900 45.862 75.291 9.614 -99.200 -91.000 TYR 248 0.840 44.715 69.531 10.578 -99.200 -91.000 TYR 254 0.840 46.808 81.678 12.929 -99.200 -91.000 HIS 257 0.900 51.216 93.161 15.797 -99.200 -91.000 TYR 271 0.840 37.490 97.117 10.089 -99.200 -91.000 TYR 278 0.840 45.170 98.119 24.083 -99.200 -91.000 HIS 282 0.900 37.430 86.512 12.503 -99.200 -91.000 TYR 287 0.840 30.051 74.888 15.244 -99.200 -91.000 PHE 288 1.000 30.543 65.190 10.631 -99.200 -91.000 TYR 293 0.840 33.641 68.360 7.908 -99.200 -91.000 PHE 294 1.000 26.575 72.607 7.897 -99.200 -91.000 TYR 298 0.840 29.732 82.826 16.790 -99.200 -91.000 TYR 299 0.840 35.590 91.977 16.219 -99.200 -91.000 HIS 305 0.900 27.425 93.811 25.584 -99.200 -91.000 TYR 308 0.840 28.996 92.600 19.277 -99.200 -91.000 PHE 324 1.000 34.474 80.734 5.109 -99.200 -91.000 TRP 336 1.040 51.466 88.538 -1.574 -99.200 -91.000 TRP6 336 1.020 53.633 89.383 -1.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nd5A1 LYS 1 HA 0.10 0.07 0.24 -0.75 4.32 3.98 1nd5A1 LYS 1 HB2 -0.04 -0.04 0.00 -0.04 1.87 1.75 1nd5A1 LYS 1 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 1nd5A1 LYS 1 HG2 0.32 0.01 -0.35 -0.04 1.46 1.40 1nd5A1 LYS 1 HG3 0.03 -0.03 -0.14 -0.04 1.46 1.29 1nd5A1 LYS 1 HD2 -0.11 -0.00 -0.08 -0.04 1.69 1.46 1nd5A1 LYS 1 HD3 -0.66 -0.00 -0.13 -0.04 1.68 0.84 1nd5A1 LYS 1 HE2 -0.32 -0.01 -0.10 -0.04 2.99 2.51 1nd5A1 LYS 1 HE3 -0.18 -0.00 -0.06 -0.04 2.99 2.71 1nd5A1 GLU 2 H 0.24 0.44 0.29 -0.55 8.60 9.02 1nd5A1 GLU 2 HA 0.16 0.12 0.94 -0.75 4.29 4.76 1nd5A1 GLU 2 HB2 0.16 -0.00 -0.04 -0.04 2.09 2.17 1nd5A1 GLU 2 HB3 0.24 -0.05 0.13 -0.04 1.99 2.27 1nd5A1 GLU 2 HG2 0.15 0.31 -0.07 -0.04 2.34 2.69 1nd5A1 GLU 2 HG3 0.12 -0.05 0.08 -0.04 2.34 2.45 1nd5A1 LEU 3 H 0.03 0.11 0.15 -0.55 8.37 8.12 1nd5A1 LEU 3 HA -0.61 0.08 0.54 -0.75 4.35 3.60 1nd5A1 LEU 3 HB2 -0.41 -0.03 0.10 -0.04 1.64 1.26 1nd5A1 LEU 3 HB3 -0.46 0.01 0.09 -0.04 1.64 1.24 1nd5A1 LEU 3 HG -1.56 0.04 -0.13 -0.04 1.64 -0.06 1nd5A1 LEU 3 HD13 -0.96 0.04 -0.02 -0.04 0.93 -0.06 1nd5A1 LEU 3 HD23 -1.11 -0.01 -0.06 -0.04 0.89 -0.33 1nd5A1 LYS 4 H -0.20 0.47 0.48 -0.55 8.42 8.61 1nd5A1 LYS 4 HA 0.32 0.20 1.02 -0.75 4.32 5.10 1nd5A1 LYS 4 HB2 0.21 -0.05 -0.03 -0.04 1.87 1.95 1nd5A1 LYS 4 HB3 0.22 0.02 -0.05 -0.04 1.79 1.94 1nd5A1 LYS 4 HG2 0.10 -0.00 0.03 -0.04 1.46 1.55 1nd5A1 LYS 4 HG3 0.12 -0.06 -0.03 -0.04 1.46 1.45 1nd5A1 LYS 4 HD2 0.08 0.14 0.03 -0.04 1.69 1.90 1nd5A1 LYS 4 HD3 0.18 0.00 0.19 -0.04 1.68 2.01 1nd5A1 LYS 4 HE2 -0.03 -0.07 0.05 -0.04 2.99 2.90 1nd5A1 LYS 4 HE3 0.02 0.11 0.11 -0.04 2.99 3.20 1nd5A1 PHE 5 H -0.08 0.10 0.36 -0.55 8.34 8.17 1nd5A1 PHE 5 HA 0.17 0.29 0.85 -0.75 4.62 5.18 1nd5A1 PHE 5 HB2 0.09 0.20 -0.12 -0.04 3.15 3.28 1nd5A1 PHE 5 HB3 0.00 -0.15 0.03 -0.04 3.06 2.90 1nd5A1 PHE 5 HD2 0.07 0.08 0.02 -0.04 7.28 7.41 1nd5A1 PHE 5 HE2 0.03 -0.09 -0.24 -0.04 7.38 7.04 1nd5A1 PHE 5 HZ -0.13 -0.11 -0.11 -0.04 7.32 6.94 1nd5A1 VAL 6 H -0.51 0.92 0.46 -0.55 8.24 8.55 1nd5A1 VAL 6 HA -0.44 0.21 1.23 -0.75 4.13 4.37 1nd5A1 VAL 6 HB -0.32 0.04 0.10 -0.04 2.12 1.90 1nd5A1 VAL 6 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1nd5A1 VAL 6 HG23 -0.83 -0.03 -0.12 -0.04 0.95 -0.07 1nd5A1 THR 7 H -0.17 0.41 0.29 -0.55 8.28 8.26 1nd5A1 THR 7 HA -0.15 0.29 0.94 -0.75 4.39 4.72 1nd5A1 THR 7 HB 0.04 -0.05 0.17 -0.04 4.32 4.45 1nd5A1 THR 7 HG23 0.28 -0.02 -0.16 -0.04 1.22 1.28 1nd5A1 LEU 8 H 0.01 0.68 0.42 -0.55 8.37 8.93 1nd5A1 LEU 8 HA 0.14 0.27 1.10 -0.75 4.35 5.10 1nd5A1 LEU 8 HB2 0.15 -0.06 0.12 -0.04 1.64 1.81 1nd5A1 LEU 8 HB3 0.28 -0.01 -0.06 -0.04 1.64 1.82 1nd5A1 LEU 8 HG 0.14 -0.04 -0.25 -0.04 1.64 1.46 1nd5A1 LEU 8 HD13 0.17 0.01 -0.13 -0.04 0.93 0.94 1nd5A1 LEU 8 HD23 0.15 0.01 -0.11 -0.04 0.89 0.91 1nd5A1 VAL 9 H 0.22 0.74 0.31 -0.55 8.24 8.96 1nd5A1 VAL 9 HA 0.03 0.16 1.00 -0.75 4.13 4.56 1nd5A1 VAL 9 HB 0.28 0.00 0.18 -0.04 2.12 2.54 1nd5A1 VAL 9 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 1nd5A1 VAL 9 HG23 0.23 0.01 -0.18 -0.04 0.95 0.97 1nd5A1 PHE 10 H -0.51 0.63 0.30 -0.55 8.34 8.20 1nd5A1 PHE 10 HA 0.18 0.20 1.05 -0.75 4.62 5.29 1nd5A1 PHE 10 HB2 0.15 0.18 -0.04 -0.04 3.15 3.40 1nd5A1 PHE 10 HB3 0.13 -0.07 -0.13 -0.04 3.06 2.96 1nd5A1 PHE 10 HD2 0.20 -0.02 -0.36 -0.04 7.28 7.05 1nd5A1 PHE 10 HE2 0.10 -0.04 -0.14 -0.04 7.38 7.26 1nd5A1 PHE 10 HZ 0.11 -0.00 -0.18 -0.04 7.32 7.21 1nd5A1 ARG 11 H 0.31 0.55 0.20 -0.55 8.46 8.97 1nd5A1 ARG 11 HA 0.18 0.13 0.53 -0.75 4.34 4.43 1nd5A1 ARG 11 HB2 0.14 -0.05 -0.10 -0.04 1.90 1.85 1nd5A1 ARG 11 HB3 0.10 0.09 0.08 -0.04 1.80 2.02 1nd5A1 ARG 11 HG2 -0.51 0.11 0.07 -0.04 1.67 1.30 1nd5A1 ARG 11 HG3 0.02 -0.19 0.16 -0.04 1.67 1.62 1nd5A1 ARG 11 HD2 0.09 -0.31 0.11 -0.04 3.22 3.07 1nd5A1 ARG 11 HD3 0.10 0.00 -0.01 -0.04 3.22 3.27 1nd5A1 HIS 12 H 0.06 0.22 0.28 -0.55 8.41 8.42 1nd5A1 HIS 12 HA 0.01 0.08 0.42 -0.75 4.63 4.39 1nd5A1 HIS 12 HB2 0.02 0.00 0.01 -0.04 3.26 3.25 1nd5A1 HIS 12 HB3 0.01 -0.04 0.05 -0.04 3.20 3.18 1nd5A1 HIS 12 HD2 0.02 0.07 0.13 -0.04 6.97 7.15 1nd5A1 HIS 12 HE1 0.40 -0.01 -0.09 -0.04 7.75 8.00 1nd5A1 GLY 13 H 0.13 0.10 0.12 -0.55 8.43 8.24 1nd5A1 GLY 13 HA2 0.22 0.11 0.57 -0.51 4.01 4.41 1nd5A1 GLY 13 HA3 0.20 0.10 0.38 -0.51 4.01 4.18 1nd5A1 ASP 14 H -0.20 0.11 0.14 -0.55 8.40 7.91 1nd5A1 ASP 14 HA -2.28 0.07 0.38 -0.75 4.63 2.05 1nd5A1 ASP 14 HB2 -0.33 0.08 0.07 -0.04 2.71 2.49 1nd5A1 ASP 14 HB3 -0.14 -0.19 0.04 -0.04 2.70 2.37 1nd5A1 ARG 15 H -0.29 0.20 0.19 -0.55 8.46 8.01 1nd5A1 ARG 15 HA -0.07 0.08 0.95 -0.75 4.34 4.54 1nd5A1 ARG 15 HB2 -0.06 0.01 -0.21 -0.04 1.90 1.59 1nd5A1 ARG 15 HB3 0.00 -0.01 -0.29 -0.04 1.80 1.46 1nd5A1 ARG 15 HG2 0.48 -0.07 -0.08 -0.04 1.67 1.96 1nd5A1 ARG 15 HG3 0.13 0.10 -0.41 -0.04 1.67 1.45 1nd5A1 ARG 15 HD2 -0.03 0.08 -0.13 -0.04 3.22 3.10 1nd5A1 ARG 15 HD3 -0.10 -0.06 -0.13 -0.04 3.22 2.89 1nd5A1 SER 16 H -0.20 0.31 0.11 -0.55 8.46 8.14 1nd5A1 SER 16 HA -1.07 0.13 0.61 -0.75 4.49 3.41 1nd5A1 SER 16 HB2 -1.25 0.06 0.02 -0.04 3.95 2.74 1nd5A1 SER 16 HB3 -0.72 -0.04 0.04 -0.04 3.93 3.18 1nd5A1 PRO 17 HA -0.25 0.04 0.36 -0.51 4.44 4.08 1nd5A1 PRO 17 HB2 -0.60 0.28 0.16 -0.04 2.28 2.07 1nd5A1 PRO 17 HB3 -0.22 0.03 0.17 -0.04 2.02 1.96 1nd5A1 PRO 17 HG2 -0.79 -0.03 -0.06 -0.04 2.03 1.12 1nd5A1 PRO 17 HG3 -0.05 0.11 0.03 -0.04 2.03 2.08 1nd5A1 PRO 17 HD2 -2.39 0.09 0.13 -0.04 3.68 1.47 1nd5A1 PRO 17 HD3 -0.76 0.14 0.15 -0.04 3.65 3.14 1nd5A1 ILE 18 H -0.28 0.18 0.18 -0.55 8.25 7.78 1nd5A1 ILE 18 HA -0.14 0.06 0.70 -0.75 4.18 4.05 1nd5A1 ILE 18 HB -0.17 0.02 0.02 -0.04 1.89 1.73 1nd5A1 ILE 18 HG12 -0.09 -0.00 0.02 -0.04 1.49 1.38 1nd5A1 ILE 18 HG13 -0.07 -0.02 0.02 -0.04 1.21 1.10 1nd5A1 ILE 18 HG23 -0.04 -0.00 0.04 -0.04 0.93 0.89 1nd5A1 ILE 18 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 1nd5A1 ASP 19 H -0.55 0.23 0.05 -0.55 8.40 7.57 1nd5A1 ASP 19 HA -0.31 0.07 0.34 -0.75 4.63 3.97 1nd5A1 ASP 19 HB2 -0.06 0.18 -0.21 -0.04 2.71 2.58 1nd5A1 ASP 19 HB3 -0.13 -0.03 -0.26 -0.04 2.70 2.24 1nd5A1 THR 20 H 0.00 0.24 0.18 -0.55 8.28 8.15 1nd5A1 THR 20 HA 0.02 0.15 0.59 -0.75 4.39 4.41 1nd5A1 THR 20 HB -0.05 0.04 -0.14 -0.04 4.32 4.12 1nd5A1 THR 20 HG23 0.12 0.02 -0.17 -0.04 1.22 1.15 1nd5A1 PHE 21 H -0.21 0.05 0.24 -0.55 8.34 7.86 1nd5A1 PHE 21 HA 0.06 0.20 0.96 -0.75 4.62 5.08 1nd5A1 PHE 21 HB2 0.09 0.08 0.13 -0.04 3.15 3.42 1nd5A1 PHE 21 HB3 0.09 0.14 0.09 -0.04 3.06 3.35 1nd5A1 PHE 21 HD2 0.15 0.16 0.17 -0.04 7.28 7.71 1nd5A1 PHE 21 HE2 0.22 0.02 -0.01 -0.04 7.38 7.56 1nd5A1 PHE 21 HZ -0.00 -0.00 0.04 -0.04 7.32 7.31 1nd5A1 PRO 22 HA 0.06 0.02 0.42 -0.51 4.44 4.42 1nd5A1 PRO 22 HB2 0.11 0.06 0.29 -0.04 2.28 2.69 1nd5A1 PRO 22 HB3 0.07 -0.01 0.11 -0.04 2.02 2.15 1nd5A1 PRO 22 HG2 0.07 0.17 -0.22 -0.04 2.03 2.01 1nd5A1 PRO 22 HG3 0.08 -0.02 0.07 -0.04 2.03 2.12 1nd5A1 PRO 22 HD2 0.23 0.15 -0.01 -0.04 3.68 4.01 1nd5A1 PRO 22 HD3 0.17 0.11 0.19 -0.04 3.65 4.08 1nd5A1 THR 23 H 0.32 0.67 0.09 -0.55 8.28 8.81 1nd5A1 THR 23 HA 0.11 0.06 0.49 -0.75 4.39 4.30 1nd5A1 THR 23 HB 0.27 -0.10 0.09 -0.04 4.32 4.54 1nd5A1 THR 23 HG23 0.09 0.03 -0.15 -0.04 1.22 1.15 1nd5A1 ASP 24 H -0.38 0.16 -0.39 -0.55 8.40 7.24 1nd5A1 ASP 24 HA -0.21 -0.01 0.38 -0.75 4.63 4.03 1nd5A1 ASP 24 HB2 -2.87 -0.13 0.17 -0.04 2.71 -0.17 1nd5A1 ASP 24 HB3 -0.64 0.19 0.11 -0.04 2.70 2.31 1nd5A1 PRO 25 HA -0.05 0.13 0.53 -0.51 4.44 4.54 1nd5A1 PRO 25 HB2 -0.06 -0.00 -0.00 -0.04 2.28 2.18 1nd5A1 PRO 25 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.07 1nd5A1 PRO 25 HG2 0.01 -0.02 0.09 -0.04 2.03 2.08 1nd5A1 PRO 25 HG3 0.03 0.14 0.11 -0.04 2.03 2.27 1nd5A1 PRO 25 HD2 -0.04 0.03 0.22 -0.04 3.68 3.85 1nd5A1 PRO 25 HD3 0.05 0.14 0.25 -0.04 3.65 4.05 1nd5A1 ILE 26 H -0.15 0.10 -0.17 -0.55 8.25 7.48 1nd5A1 ILE 26 HA -0.22 0.08 0.61 -0.75 4.18 3.88 1nd5A1 ILE 26 HB -0.14 -0.04 0.12 -0.04 1.89 1.79 1nd5A1 ILE 26 HG12 -0.37 0.03 -0.03 -0.04 1.49 1.09 1nd5A1 ILE 26 HG13 -0.18 -0.05 0.03 -0.04 1.21 0.98 1nd5A1 ILE 26 HG23 -0.66 0.02 -0.10 -0.04 0.93 0.15 1nd5A1 ILE 26 HD13 -0.39 0.02 -0.07 -0.04 0.88 0.40 1nd5A1 LYS 27 H -0.09 0.21 0.12 -0.55 8.42 8.10 1nd5A1 LYS 27 HA 0.06 0.22 0.51 -0.75 4.32 4.35 1nd5A1 LYS 27 HB2 -0.06 -0.01 0.08 -0.04 1.87 1.84 1nd5A1 LYS 27 HB3 -0.06 -0.16 0.13 -0.04 1.79 1.66 1nd5A1 LYS 27 HG2 -0.05 0.18 -0.09 -0.04 1.46 1.47 1nd5A1 LYS 27 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.37 1nd5A1 LYS 27 HD2 -0.00 -0.11 -0.01 -0.04 1.69 1.53 1nd5A1 LYS 27 HD3 0.00 0.03 -0.17 -0.04 1.68 1.50 1nd5A1 LYS 27 HE2 -0.04 0.23 -0.05 -0.04 2.99 3.09 1nd5A1 LYS 27 HE3 -0.02 -0.10 -0.02 -0.04 2.99 2.81 1nd5A1 GLU 28 H -0.19 0.20 0.10 -0.55 8.60 8.17 1nd5A1 GLU 28 HA -0.77 0.12 0.31 -0.75 4.29 3.20 1nd5A1 GLU 28 HB2 -1.94 0.05 0.08 -0.04 2.09 0.24 1nd5A1 GLU 28 HB3 -0.47 -0.00 0.12 -0.04 1.99 1.60 1nd5A1 GLU 28 HG2 -0.28 0.08 -0.28 -0.04 2.34 1.81 1nd5A1 GLU 28 HG3 -0.50 -0.13 0.09 -0.04 2.34 1.76 1nd5A1 SER 29 H -0.13 0.06 -0.24 -0.55 8.46 7.60 1nd5A1 SER 29 HA -0.06 0.09 0.34 -0.75 4.49 4.10 1nd5A1 SER 29 HB2 -0.05 0.06 -0.02 -0.04 3.95 3.89 1nd5A1 SER 29 HB3 -0.06 -0.00 0.06 -0.04 3.93 3.89 1nd5A1 SER 30 H -0.06 0.39 -0.76 -0.55 8.46 7.48 1nd5A1 SER 30 HA -0.14 0.06 0.40 -0.75 4.49 4.06 1nd5A1 SER 30 HB2 -0.34 0.24 -0.06 -0.04 3.95 3.75 1nd5A1 SER 30 HB3 -0.52 -0.03 0.12 -0.04 3.93 3.45 1nd5A1 TRP 31 H 0.15 0.52 -0.43 -0.55 7.97 7.66 1nd5A1 TRP 31 HA 0.09 0.26 1.03 -0.75 4.62 5.24 1nd5A1 TRP 31 HB2 0.04 -0.02 0.03 -0.04 3.23 3.23 1nd5A1 TRP 31 HB3 0.06 -0.04 -0.03 -0.04 3.23 3.18 1nd5A1 TRP 31 HD1 0.19 0.01 -0.22 -0.04 7.22 7.16 1nd5A1 TRP 31 HE1 0.10 0.02 -0.16 -0.04 10.20 10.12 1nd5A1 TRP 31 HE3 0.01 -0.03 0.02 -0.04 7.59 7.55 1nd5A1 TRP 31 HZ2 0.19 -0.03 -0.08 -0.04 7.44 7.48 1nd5A1 TRP 31 HZ3 -0.43 -0.04 -0.03 -0.04 7.13 6.59 1nd5A1 TRP 31 HH2 0.42 0.09 -0.25 -0.04 7.19 7.42 1nd5A1 PRO 32 HA 0.06 0.07 0.36 -0.51 4.44 4.41 1nd5A1 PRO 32 HB2 0.11 -0.03 0.02 -0.04 2.28 2.34 1nd5A1 PRO 32 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 1nd5A1 PRO 32 HG2 0.09 -0.01 0.08 -0.04 2.03 2.16 1nd5A1 PRO 32 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 1nd5A1 PRO 32 HD2 0.46 0.07 0.17 -0.04 3.68 4.34 1nd5A1 PRO 32 HD3 0.11 0.29 0.24 -0.04 3.65 4.24 1nd5A1 GLN 33 H 0.16 0.08 -0.42 -0.55 8.47 7.74 1nd5A1 GLN 33 HA 0.04 0.19 0.87 -0.75 4.36 4.70 1nd5A1 GLN 33 HB2 0.04 -0.03 -0.04 -0.04 2.15 2.08 1nd5A1 GLN 33 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 1nd5A1 GLN 33 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.27 1nd5A1 GLN 33 HG3 0.02 0.05 -0.01 -0.04 2.39 2.40 1nd5A1 GLN 33 HE21 0.02 -0.05 -0.13 -0.04 6.97 6.77 1nd5A1 GLN 33 HE22 0.01 0.04 -0.10 -0.04 7.69 7.60 1nd5A1 GLY 34 H 0.13 0.95 0.00 -0.55 8.43 8.97 1nd5A1 GLY 34 HA2 -0.01 0.27 0.37 -0.51 4.01 4.14 1nd5A1 GLY 34 HA3 -0.05 -0.01 0.42 -0.51 4.01 3.86 1nd5A1 PHE 35 H -0.14 0.02 0.14 -0.55 8.34 7.80 1nd5A1 PHE 35 HA -0.22 0.12 0.45 -0.75 4.62 4.21 1nd5A1 PHE 35 HB2 -0.04 -0.06 0.04 -0.04 3.15 3.05 1nd5A1 PHE 35 HB3 -0.09 0.06 0.07 -0.04 3.06 3.06 1nd5A1 PHE 35 HD2 -0.16 0.06 -0.22 -0.04 7.28 6.93 1nd5A1 PHE 35 HE2 0.10 0.04 -0.19 -0.04 7.38 7.30 1nd5A1 PHE 35 HZ 0.05 0.07 -0.25 -0.04 7.32 7.16 1nd5A1 GLY 36 H -0.05 0.57 0.02 -0.55 8.43 8.42 1nd5A1 GLY 36 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.74 1nd5A1 GLY 36 HA3 0.01 0.03 0.40 -0.51 4.01 3.94 1nd5A1 GLN 37 H -0.03 0.27 -0.52 -0.55 8.47 7.64 1nd5A1 GLN 37 HA -0.03 0.03 0.84 -0.75 4.36 4.44 1nd5A1 GLN 37 HB2 0.01 0.24 -0.12 -0.04 2.15 2.23 1nd5A1 GLN 37 HB3 -0.00 0.00 -0.19 -0.04 2.02 1.79 1nd5A1 GLN 37 HG2 0.00 0.04 -0.02 -0.04 2.40 2.38 1nd5A1 GLN 37 HG3 -0.01 -0.07 0.01 -0.04 2.39 2.27 1nd5A1 GLN 37 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 1nd5A1 GLN 37 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1nd5A1 LEU 38 H -0.04 0.06 0.15 -0.55 8.37 8.00 1nd5A1 LEU 38 HA -0.03 0.14 0.46 -0.75 4.35 4.16 1nd5A1 LEU 38 HB2 -0.03 -0.05 0.12 -0.04 1.64 1.64 1nd5A1 LEU 38 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.68 1nd5A1 LEU 38 HG 0.00 0.19 -0.29 -0.04 1.64 1.50 1nd5A1 LEU 38 HD13 0.02 0.04 -0.20 -0.04 0.93 0.75 1nd5A1 LEU 38 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1nd5A1 THR 39 H -0.02 0.53 0.36 -0.55 8.28 8.59 1nd5A1 THR 39 HA 0.01 0.21 0.54 -0.75 4.39 4.40 1nd5A1 THR 39 HB 0.05 -0.07 0.16 -0.04 4.32 4.42 1nd5A1 THR 39 HG23 -0.13 0.05 -0.09 -0.04 1.22 1.02 1nd5A1 GLN 40 H 0.03 0.22 0.15 -0.55 8.47 8.33 1nd5A1 GLN 40 HA 0.00 0.15 0.50 -0.75 4.36 4.26 1nd5A1 GLN 40 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 1nd5A1 GLN 40 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1nd5A1 GLN 40 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 1nd5A1 GLN 40 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 1nd5A1 GLN 40 HE21 -0.02 0.03 -0.00 -0.04 6.97 6.94 1nd5A1 GLN 40 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1nd5A1 LEU 41 H 0.09 0.09 -0.13 -0.55 8.37 7.86 1nd5A1 LEU 41 HA 0.02 0.15 0.42 -0.75 4.35 4.19 1nd5A1 LEU 41 HB2 0.08 0.09 0.06 -0.04 1.64 1.83 1nd5A1 LEU 41 HB3 0.15 -0.07 0.06 -0.04 1.64 1.73 1nd5A1 LEU 41 HG -0.01 -0.08 -0.22 -0.04 1.64 1.29 1nd5A1 LEU 41 HD13 0.00 0.00 -0.00 -0.04 0.93 0.90 1nd5A1 LEU 41 HD23 -0.09 0.03 -0.04 -0.04 0.89 0.75 1nd5A1 GLY 42 H 0.02 0.11 -0.25 -0.55 8.43 7.77 1nd5A1 GLY 42 HA2 -0.01 -0.18 0.43 -0.51 4.01 3.74 1nd5A1 GLY 42 HA3 -0.02 0.25 0.24 -0.51 4.01 3.98 1nd5A1 MET 43 H 0.02 0.36 -0.46 -0.55 8.47 7.85 1nd5A1 MET 43 HA 0.06 0.01 0.34 -0.75 4.52 4.17 1nd5A1 MET 43 HB2 0.00 0.08 0.19 -0.04 2.15 2.38 1nd5A1 MET 43 HB3 0.00 0.03 -0.05 -0.04 2.03 1.97 1nd5A1 MET 43 HG2 0.02 -0.01 -0.05 -0.04 2.63 2.54 1nd5A1 MET 43 HG3 0.01 0.06 -0.08 -0.04 2.56 2.51 1nd5A1 MET 43 HE3 -0.01 0.01 -0.20 -0.04 2.10 1.86 1nd5A1 GLU 44 H 0.01 0.60 -0.05 -0.55 8.60 8.62 1nd5A1 GLU 44 HA 0.01 0.03 0.35 -0.75 4.29 3.92 1nd5A1 GLU 44 HB2 0.01 0.11 0.21 -0.04 2.09 2.38 1nd5A1 GLU 44 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 1nd5A1 GLU 44 HG2 -0.06 -0.00 0.05 -0.04 2.34 2.29 1nd5A1 GLU 44 HG3 -0.04 0.03 0.08 -0.04 2.34 2.36 1nd5A1 GLN 45 H 0.05 0.38 -0.47 -0.55 8.47 7.89 1nd5A1 GLN 45 HA 0.02 0.04 0.42 -0.75 4.36 4.09 1nd5A1 GLN 45 HB2 0.07 0.05 0.21 -0.04 2.15 2.43 1nd5A1 GLN 45 HB3 0.01 0.01 -0.01 -0.04 2.02 2.00 1nd5A1 GLN 45 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 1nd5A1 GLN 45 HG3 0.02 0.49 0.03 -0.04 2.39 2.89 1nd5A1 GLN 45 HE21 0.09 -0.01 -0.04 -0.04 6.97 6.96 1nd5A1 GLN 45 HE22 0.03 0.05 -0.06 -0.04 7.69 7.68 1nd5A1 HIS 46 H 0.16 0.58 0.10 -0.55 8.41 8.71 1nd5A1 HIS 46 HA -0.08 0.02 0.40 -0.75 4.63 4.22 1nd5A1 HIS 46 HB2 -0.00 0.02 0.17 -0.04 3.26 3.41 1nd5A1 HIS 46 HB3 -0.04 0.07 0.04 -0.04 3.20 3.23 1nd5A1 HIS 46 HD2 0.00 -0.11 -0.00 -0.04 6.97 6.81 1nd5A1 HIS 46 HE1 -1.02 -0.01 -0.17 -0.04 7.75 6.51 1nd5A1 TYR 47 H 0.19 0.30 -0.75 -0.55 8.29 7.47 1nd5A1 TYR 47 HA 0.02 0.16 0.50 -0.75 4.56 4.49 1nd5A1 TYR 47 HB2 0.02 0.06 0.01 -0.04 3.06 3.11 1nd5A1 TYR 47 HB3 0.01 0.13 0.12 -0.04 2.98 3.20 1nd5A1 TYR 47 HD2 0.03 0.04 -0.06 -0.04 7.15 7.12 1nd5A1 TYR 47 HE2 0.04 0.00 -0.07 -0.04 6.85 6.78 1nd5A1 GLU 48 H 0.12 0.53 0.03 -0.55 8.60 8.73 1nd5A1 GLU 48 HA 0.04 -0.02 0.35 -0.75 4.29 3.91 1nd5A1 GLU 48 HB2 0.05 0.06 0.19 -0.04 2.09 2.34 1nd5A1 GLU 48 HB3 -0.01 0.13 0.21 -0.04 1.99 2.28 1nd5A1 GLU 48 HG2 0.01 -0.03 0.05 -0.04 2.34 2.34 1nd5A1 GLU 48 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.25 1nd5A1 LEU 49 H -0.10 0.49 -0.16 -0.55 8.37 8.05 1nd5A1 LEU 49 HA -0.07 -0.00 0.34 -0.75 4.35 3.86 1nd5A1 LEU 49 HB2 -0.34 0.03 0.08 -0.04 1.64 1.37 1nd5A1 LEU 49 HB3 -0.28 0.06 0.02 -0.04 1.64 1.40 1nd5A1 LEU 49 HG -0.21 0.12 -0.01 -0.04 1.64 1.50 1nd5A1 LEU 49 HD13 -0.50 -0.02 -0.11 -0.04 0.93 0.26 1nd5A1 LEU 49 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1nd5A1 GLY 50 H -0.13 0.39 -0.34 -0.55 8.43 7.81 1nd5A1 GLY 50 HA2 -0.16 -0.08 0.23 -0.51 4.01 3.49 1nd5A1 GLY 50 HA3 -0.21 0.16 0.33 -0.51 4.01 3.78 1nd5A1 GLU 51 H -0.19 0.43 -0.15 -0.55 8.60 8.15 1nd5A1 GLU 51 HA -0.13 0.12 0.28 -0.75 4.29 3.81 1nd5A1 GLU 51 HB2 -0.05 0.06 0.12 -0.04 2.09 2.17 1nd5A1 GLU 51 HB3 -0.05 -0.06 -0.00 -0.04 1.99 1.84 1nd5A1 GLU 51 HG2 -0.09 0.04 0.03 -0.04 2.34 2.28 1nd5A1 GLU 51 HG3 -0.27 0.02 0.03 -0.04 2.34 2.08 1nd5A1 TYR 52 H 0.03 0.51 -0.15 -0.55 8.29 8.13 1nd5A1 TYR 52 HA -0.10 -0.04 0.36 -0.75 4.56 4.03 1nd5A1 TYR 52 HB2 -0.09 0.00 0.12 -0.04 3.06 3.05 1nd5A1 TYR 52 HB3 -0.13 0.14 0.24 -0.04 2.98 3.19 1nd5A1 TYR 52 HD2 -0.11 0.01 -0.04 -0.04 7.15 6.96 1nd5A1 TYR 52 HE2 -0.11 -0.02 -0.04 -0.04 6.85 6.63 1nd5A1 ILE 53 H -0.05 0.59 -0.00 -0.55 8.25 8.24 1nd5A1 ILE 53 HA -0.61 -0.08 0.33 -0.75 4.18 3.07 1nd5A1 ILE 53 HB -0.13 -0.09 -0.01 -0.04 1.89 1.62 1nd5A1 ILE 53 HG12 -0.09 -0.05 -0.16 -0.04 1.49 1.14 1nd5A1 ILE 53 HG13 -0.20 0.14 -0.55 -0.04 1.21 0.57 1nd5A1 ILE 53 HG23 -0.10 0.16 -0.10 -0.04 0.93 0.85 1nd5A1 ILE 53 HD13 -0.25 -0.04 -0.08 -0.04 0.88 0.46 1nd5A1 ARG 54 H -0.21 0.60 -0.42 -0.55 8.46 7.88 1nd5A1 ARG 54 HA -0.12 -0.01 0.34 -0.75 4.34 3.79 1nd5A1 ARG 54 HB2 -0.17 0.06 0.06 -0.04 1.90 1.82 1nd5A1 ARG 54 HB3 -0.11 0.04 0.05 -0.04 1.80 1.74 1nd5A1 ARG 54 HG2 -0.02 -0.13 0.02 -0.04 1.67 1.50 1nd5A1 ARG 54 HG3 -0.11 0.28 0.18 -0.04 1.67 1.97 1nd5A1 ARG 54 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1nd5A1 ARG 54 HD3 -0.06 0.24 0.09 -0.04 3.22 3.45 1nd5A1 LYS 55 H -0.23 0.63 -0.02 -0.55 8.42 8.24 1nd5A1 LYS 55 HA -0.10 -0.01 0.45 -0.75 4.32 3.91 1nd5A1 LYS 55 HB2 -0.26 0.15 0.30 -0.04 1.87 2.02 1nd5A1 LYS 55 HB3 -0.15 -0.11 0.01 -0.04 1.79 1.50 1nd5A1 LYS 55 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.33 1nd5A1 LYS 55 HG3 -0.08 0.16 0.01 -0.04 1.46 1.51 1nd5A1 LYS 55 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1nd5A1 LYS 55 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.55 1nd5A1 LYS 55 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1nd5A1 LYS 55 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1nd5A1 ARG 56 H -0.63 0.67 0.08 -0.55 8.46 8.03 1nd5A1 ARG 56 HA -0.24 -0.04 0.35 -0.75 4.34 3.65 1nd5A1 ARG 56 HB2 -0.79 -0.05 0.05 -0.04 1.90 1.07 1nd5A1 ARG 56 HB3 -0.90 0.09 0.07 -0.04 1.80 1.02 1nd5A1 ARG 56 HG2 -0.45 0.03 -0.35 -0.04 1.67 0.87 1nd5A1 ARG 56 HG3 -0.12 -0.05 -0.03 -0.04 1.67 1.43 1nd5A1 ARG 56 HD2 -0.42 -0.00 -0.06 -0.04 3.22 2.69 1nd5A1 ARG 56 HD3 -0.00 -0.03 -0.09 -0.04 3.22 3.06 1nd5A1 TYR 57 H -0.25 0.55 -0.46 -0.55 8.29 7.57 1nd5A1 TYR 57 HA 0.01 0.05 0.80 -0.75 4.56 4.66 1nd5A1 TYR 57 HB2 0.02 0.20 0.07 -0.04 3.06 3.31 1nd5A1 TYR 57 HB3 0.19 -0.17 0.14 -0.04 2.98 3.09 1nd5A1 TYR 57 HD2 -0.03 0.06 -0.25 -0.04 7.15 6.88 1nd5A1 TYR 57 HE2 -0.10 -0.03 -0.12 -0.04 6.85 6.56 1nd5A1 ARG 58 H 0.03 0.61 -0.37 -0.55 8.46 8.18 1nd5A1 ARG 58 HA 0.05 0.18 0.36 -0.75 4.34 4.17 1nd5A1 ARG 58 HB2 0.00 0.24 0.21 -0.04 1.90 2.31 1nd5A1 ARG 58 HB3 0.03 -0.11 -0.02 -0.04 1.80 1.65 1nd5A1 ARG 58 HG2 0.02 -0.04 0.08 -0.04 1.67 1.68 1nd5A1 ARG 58 HG3 -0.01 0.12 0.09 -0.04 1.67 1.83 1nd5A1 ARG 58 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1nd5A1 ARG 58 HD3 0.01 -0.07 0.01 -0.04 3.22 3.12 1nd5A1 LYS 59 H 0.11 0.07 -0.25 -0.55 8.42 7.79 1nd5A1 LYS 59 HA 0.05 0.21 0.87 -0.75 4.32 4.71 1nd5A1 LYS 59 HB2 0.09 -0.00 0.06 -0.04 1.87 1.97 1nd5A1 LYS 59 HB3 0.07 0.01 0.05 -0.04 1.79 1.88 1nd5A1 LYS 59 HG2 0.04 0.03 -0.02 -0.04 1.46 1.47 1nd5A1 LYS 59 HG3 0.05 -0.02 -0.09 -0.04 1.46 1.35 1nd5A1 LYS 59 HD2 0.05 0.01 0.01 -0.04 1.69 1.73 1nd5A1 LYS 59 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 1nd5A1 LYS 59 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 1nd5A1 LYS 59 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1nd5A1 PHE 60 H 0.23 0.06 -0.13 -0.55 8.34 7.95 1nd5A1 PHE 60 HA -0.02 0.12 0.49 -0.75 4.62 4.45 1nd5A1 PHE 60 HB2 -0.10 -0.07 0.09 -0.04 3.15 3.04 1nd5A1 PHE 60 HB3 -0.10 0.05 0.07 -0.04 3.06 3.04 1nd5A1 PHE 60 HD2 -0.20 0.00 -0.10 -0.04 7.28 6.94 1nd5A1 PHE 60 HE2 -0.13 0.13 -0.30 -0.04 7.38 7.04 1nd5A1 PHE 60 HZ -0.04 0.27 -0.44 -0.04 7.32 7.07 1nd5A1 LEU 61 H 0.14 0.52 -0.19 -0.55 8.37 8.28 1nd5A1 LEU 61 HA -0.12 0.17 0.80 -0.75 4.35 4.44 1nd5A1 LEU 61 HB2 0.19 0.19 -0.00 -0.04 1.64 1.97 1nd5A1 LEU 61 HB3 0.25 -0.03 0.11 -0.04 1.64 1.93 1nd5A1 LEU 61 HG 0.18 -0.02 -0.04 -0.04 1.64 1.72 1nd5A1 LEU 61 HD13 0.29 -0.00 -0.25 -0.04 0.93 0.93 1nd5A1 LEU 61 HD23 0.27 0.00 -0.08 -0.04 0.89 1.05 1nd5A1 ASN 62 H -0.00 0.22 -0.68 -0.55 8.53 7.52 1nd5A1 ASN 62 HA 0.03 0.14 0.26 -0.75 4.76 4.43 1nd5A1 ASN 62 HB2 -0.01 -0.09 0.10 -0.04 2.88 2.84 1nd5A1 ASN 62 HB3 0.01 0.10 0.16 -0.04 2.79 3.01 1nd5A1 ASN 62 HD21 -0.08 -0.06 -0.03 -0.04 7.03 6.82 1nd5A1 ASN 62 HD22 -0.03 0.55 0.11 -0.04 7.74 8.32 1nd5A1 GLU 63 H -0.03 0.43 -0.36 -0.55 8.60 8.09 1nd5A1 GLU 63 HA -0.02 0.07 0.97 -0.75 4.29 4.56 1nd5A1 GLU 63 HB2 -0.09 -0.03 -0.01 -0.04 2.09 1.92 1nd5A1 GLU 63 HB3 -0.08 0.01 -0.09 -0.04 1.99 1.79 1nd5A1 GLU 63 HG2 -0.04 -0.04 -0.05 -0.04 2.34 2.17 1nd5A1 GLU 63 HG3 -0.04 0.09 -0.52 -0.04 2.34 1.83 1nd5A1 SER 64 H -0.00 0.09 0.07 -0.55 8.46 8.08 1nd5A1 SER 64 HA 0.06 0.04 0.33 -0.75 4.49 4.17 1nd5A1 SER 64 HB2 0.04 0.00 0.12 -0.04 3.95 4.07 1nd5A1 SER 64 HB3 -0.00 -0.10 0.18 -0.04 3.93 3.97 1nd5A1 TYR 65 H -0.58 0.11 0.17 -0.55 8.29 7.44 1nd5A1 TYR 65 HA -1.27 -0.06 0.44 -0.75 4.56 2.91 1nd5A1 TYR 65 HB2 -0.89 0.04 0.00 -0.04 3.06 2.17 1nd5A1 TYR 65 HB3 -0.33 0.05 -0.12 -0.04 2.98 2.54 1nd5A1 TYR 65 HD2 -0.43 0.02 -0.07 -0.04 7.15 6.63 1nd5A1 TYR 65 HE2 -0.04 -0.02 -0.08 -0.04 6.85 6.67 1nd5A1 LYS 66 H -0.72 0.22 0.14 -0.55 8.42 7.50 1nd5A1 LYS 66 HA -0.49 0.16 0.83 -0.75 4.32 4.07 1nd5A1 LYS 66 HB2 -0.30 0.06 0.12 -0.04 1.87 1.71 1nd5A1 LYS 66 HB3 -0.28 -0.19 0.06 -0.04 1.79 1.34 1nd5A1 LYS 66 HG2 -0.22 0.19 -0.35 -0.04 1.46 1.04 1nd5A1 LYS 66 HG3 -0.17 -0.00 -0.06 -0.04 1.46 1.18 1nd5A1 LYS 66 HD2 -0.15 -0.10 0.04 -0.04 1.69 1.44 1nd5A1 LYS 66 HD3 -0.19 0.05 0.14 -0.04 1.68 1.64 1nd5A1 LYS 66 HE2 -0.10 0.10 -0.06 -0.04 2.99 2.89 1nd5A1 LYS 66 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.80 1nd5A1 HIS 67 H -0.22 0.21 0.15 -0.55 8.41 8.00 1nd5A1 HIS 67 HA -0.23 0.19 0.59 -0.75 4.63 4.43 1nd5A1 HIS 67 HB2 0.07 0.06 0.15 -0.04 3.26 3.50 1nd5A1 HIS 67 HB3 -0.06 0.03 0.13 -0.04 3.20 3.26 1nd5A1 HIS 67 HD2 -0.11 -0.01 0.08 -0.04 6.97 6.89 1nd5A1 HIS 67 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1nd5A1 GLU 68 H -0.54 0.05 -0.12 -0.55 8.60 7.44 1nd5A1 GLU 68 HA -0.43 0.13 0.57 -0.75 4.29 3.81 1nd5A1 GLU 68 HB2 -0.23 0.10 -0.04 -0.04 2.09 1.88 1nd5A1 GLU 68 HB3 -0.41 -0.02 0.06 -0.04 1.99 1.58 1nd5A1 GLU 68 HG2 -0.26 -0.01 -0.05 -0.04 2.34 1.99 1nd5A1 GLU 68 HG3 -0.19 0.05 -0.04 -0.04 2.34 2.12 1nd5A1 GLN 69 H -0.27 -0.01 -0.37 -0.55 8.47 7.27 1nd5A1 GLN 69 HA -0.13 0.18 0.70 -0.75 4.36 4.36 1nd5A1 GLN 69 HB2 -0.21 0.10 0.14 -0.04 2.15 2.14 1nd5A1 GLN 69 HB3 -0.14 -0.01 0.15 -0.04 2.02 1.98 1nd5A1 GLN 69 HG2 -0.16 0.10 -0.00 -0.04 2.40 2.29 1nd5A1 GLN 69 HG3 -0.20 -0.15 -0.03 -0.04 2.39 1.96 1nd5A1 GLN 69 HE21 -0.14 0.03 -0.04 -0.04 6.97 6.77 1nd5A1 GLN 69 HE22 -0.16 -0.08 -0.03 -0.04 7.69 7.38 1nd5A1 VAL 70 H -0.09 0.17 -0.16 -0.55 8.24 7.60 1nd5A1 VAL 70 HA 0.09 0.30 1.16 -0.75 4.13 4.93 1nd5A1 VAL 70 HB 0.24 -0.04 -0.01 -0.04 2.12 2.27 1nd5A1 VAL 70 HG13 0.32 0.00 -0.04 -0.04 0.97 1.21 1nd5A1 VAL 70 HG23 0.11 0.05 -0.15 -0.04 0.95 0.92 1nd5A1 TYR 71 H 0.14 0.54 0.36 -0.55 8.29 8.78 1nd5A1 TYR 71 HA 0.06 0.14 0.85 -0.75 4.56 4.85 1nd5A1 TYR 71 HB2 -0.08 0.07 -0.19 -0.04 3.06 2.82 1nd5A1 TYR 71 HB3 -0.10 -0.05 0.07 -0.04 2.98 2.85 1nd5A1 TYR 71 HD2 -0.10 0.05 -0.09 -0.04 7.15 6.97 1nd5A1 TYR 71 HE2 -0.33 -0.04 -0.07 -0.04 6.85 6.37 1nd5A1 ILE 72 H -0.43 0.22 0.19 -0.55 8.25 7.69 1nd5A1 ILE 72 HA -0.08 0.28 1.24 -0.75 4.18 4.86 1nd5A1 ILE 72 HB -0.00 0.10 0.23 -0.04 1.89 2.17 1nd5A1 ILE 72 HG12 0.10 0.01 -0.09 -0.04 1.49 1.47 1nd5A1 ILE 72 HG13 0.08 0.02 -0.18 -0.04 1.21 1.09 1nd5A1 ILE 72 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.78 1nd5A1 ILE 72 HD13 0.13 0.01 -0.18 -0.04 0.88 0.79 1nd5A1 ARG 73 H -0.06 0.65 0.35 -0.55 8.46 8.84 1nd5A1 ARG 73 HA 0.09 0.29 0.94 -0.75 4.34 4.90 1nd5A1 ARG 73 HB2 0.29 0.01 -0.12 -0.04 1.90 2.04 1nd5A1 ARG 73 HB3 0.34 -0.01 0.10 -0.04 1.80 2.19 1nd5A1 ARG 73 HG2 0.21 -0.02 -0.23 -0.04 1.67 1.59 1nd5A1 ARG 73 HG3 0.22 -0.00 -0.13 -0.04 1.67 1.72 1nd5A1 ARG 73 HD2 0.39 0.07 -0.11 -0.04 3.22 3.53 1nd5A1 ARG 73 HD3 0.34 -0.06 -0.13 -0.04 3.22 3.33 1nd5A1 SER 74 H 0.09 0.70 0.31 -0.55 8.46 9.01 1nd5A1 SER 74 HA 0.09 0.31 1.08 -0.75 4.49 5.21 1nd5A1 SER 74 HB2 0.08 -0.03 -0.05 -0.04 3.95 3.91 1nd5A1 SER 74 HB3 0.06 0.05 -0.01 -0.04 3.93 3.99 1nd5A1 THR 75 H 0.08 0.32 0.27 -0.55 8.28 8.40 1nd5A1 THR 75 HA 0.09 0.05 0.63 -0.75 4.39 4.41 1nd5A1 THR 75 HB 0.13 -0.00 0.10 -0.04 4.32 4.50 1nd5A1 THR 75 HG23 0.30 0.01 0.03 -0.04 1.22 1.52 1nd5A1 ASP 76 H -0.03 0.18 0.19 -0.55 8.40 8.20 1nd5A1 ASP 76 HA 0.01 0.19 0.49 -0.75 4.63 4.56 1nd5A1 ASP 76 HB2 -0.01 0.22 0.12 -0.04 2.71 2.99 1nd5A1 ASP 76 HB3 -0.07 -0.18 0.34 -0.04 2.70 2.75 1nd5A1 VAL 77 H 0.03 0.69 -0.01 -0.55 8.24 8.39 1nd5A1 VAL 77 HA -0.00 0.19 0.88 -0.75 4.13 4.45 1nd5A1 VAL 77 HB 0.12 -0.11 0.05 -0.04 2.12 2.13 1nd5A1 VAL 77 HG13 0.07 -0.02 0.00 -0.04 0.97 0.99 1nd5A1 VAL 77 HG23 0.06 0.01 -0.27 -0.04 0.95 0.71 1nd5A1 ASP 78 H -0.00 0.25 0.12 -0.55 8.40 8.22 1nd5A1 ASP 78 HA -0.00 0.09 0.35 -0.75 4.63 4.31 1nd5A1 ASP 78 HB2 -0.01 -0.00 0.16 -0.04 2.71 2.82 1nd5A1 ASP 78 HB3 -0.01 0.05 0.00 -0.04 2.70 2.69 1nd5A1 ARG 79 H -0.03 0.18 -0.10 -0.55 8.46 7.96 1nd5A1 ARG 79 HA -0.04 0.03 0.42 -0.75 4.34 3.99 1nd5A1 ARG 79 HB2 -0.17 0.01 0.03 -0.04 1.90 1.73 1nd5A1 ARG 79 HB3 -0.11 0.20 0.21 -0.04 1.80 2.06 1nd5A1 ARG 79 HG2 -0.09 -0.01 0.07 -0.04 1.67 1.59 1nd5A1 ARG 79 HG3 -0.20 -0.09 0.00 -0.04 1.67 1.34 1nd5A1 ARG 79 HD2 -1.66 -0.01 -0.07 -0.04 3.22 1.45 1nd5A1 ARG 79 HD3 -0.35 0.15 -0.04 -0.04 3.22 2.94 1nd5A1 THR 80 H -0.02 0.12 -0.11 -0.55 8.28 7.73 1nd5A1 THR 80 HA 0.05 0.02 0.49 -0.75 4.39 4.20 1nd5A1 THR 80 HB 0.02 0.04 -0.10 -0.04 4.32 4.24 1nd5A1 THR 80 HG23 -0.23 -0.00 -0.00 -0.04 1.22 0.95 1nd5A1 LEU 81 H 0.02 0.62 -0.04 -0.55 8.37 8.42 1nd5A1 LEU 81 HA 0.04 0.03 0.38 -0.75 4.35 4.04 1nd5A1 LEU 81 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 1nd5A1 LEU 81 HB3 0.02 0.00 -0.06 -0.04 1.64 1.56 1nd5A1 LEU 81 HG 0.02 0.03 -0.01 -0.04 1.64 1.63 1nd5A1 LEU 81 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 1nd5A1 LEU 81 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.77 1nd5A1 MET 82 H -0.00 0.86 0.04 -0.55 8.47 8.82 1nd5A1 MET 82 HA 0.01 0.04 0.48 -0.75 4.52 4.30 1nd5A1 MET 82 HB2 -0.01 0.04 0.13 -0.04 2.15 2.26 1nd5A1 MET 82 HB3 -0.01 -0.02 -0.02 -0.04 2.03 1.94 1nd5A1 MET 82 HG2 -0.01 0.00 0.02 -0.04 2.63 2.60 1nd5A1 MET 82 HG3 -0.01 0.02 0.04 -0.04 2.56 2.57 1nd5A1 MET 82 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 1nd5A1 SER 83 H -0.04 0.58 -0.14 -0.55 8.46 8.31 1nd5A1 SER 83 HA -0.18 -0.02 0.38 -0.75 4.49 3.91 1nd5A1 SER 83 HB2 -0.14 0.15 0.29 -0.04 3.95 4.21 1nd5A1 SER 83 HB3 -1.08 0.02 0.04 -0.04 3.93 2.87 1nd5A1 ALA 84 H 0.03 0.46 -0.31 -0.55 8.40 8.04 1nd5A1 ALA 84 HA 0.17 0.03 0.43 -0.75 4.34 4.22 1nd5A1 ALA 84 HB3 0.15 0.03 0.04 -0.04 1.41 1.58 1nd5A1 MET 85 H 0.06 0.42 -0.03 -0.55 8.47 8.38 1nd5A1 MET 85 HA 0.13 0.08 0.41 -0.75 4.52 4.39 1nd5A1 MET 85 HB2 0.08 0.01 0.15 -0.04 2.15 2.35 1nd5A1 MET 85 HB3 0.17 -0.01 0.01 -0.04 2.03 2.16 1nd5A1 MET 85 HG2 0.10 0.05 0.03 -0.04 2.63 2.77 1nd5A1 MET 85 HG3 0.06 0.13 0.10 -0.04 2.56 2.82 1nd5A1 MET 85 HE3 0.02 0.01 -0.14 -0.04 2.10 1.96 1nd5A1 THR 86 H 0.07 0.64 -0.14 -0.55 8.28 8.30 1nd5A1 THR 86 HA 0.16 0.01 0.29 -0.75 4.39 4.10 1nd5A1 THR 86 HB 0.08 0.07 0.06 -0.04 4.32 4.49 1nd5A1 THR 86 HG23 0.18 -0.02 -0.17 -0.04 1.22 1.16 1nd5A1 ASN 87 H 0.08 0.42 -0.29 -0.55 8.53 8.19 1nd5A1 ASN 87 HA 0.01 0.31 0.48 -0.75 4.76 4.81 1nd5A1 ASN 87 HB2 0.10 0.10 0.20 -0.04 2.88 3.23 1nd5A1 ASN 87 HB3 0.05 0.04 0.18 -0.04 2.79 3.02 1nd5A1 ASN 87 HD21 -0.11 -0.02 -0.16 -0.04 7.03 6.70 1nd5A1 ASN 87 HD22 -0.08 0.03 -0.44 -0.04 7.74 7.21 1nd5A1 LEU 88 H 0.07 0.65 -0.04 -0.55 8.37 8.50 1nd5A1 LEU 88 HA -0.04 -0.06 0.28 -0.75 4.35 3.77 1nd5A1 LEU 88 HB2 0.11 0.14 0.15 -0.04 1.64 2.00 1nd5A1 LEU 88 HB3 0.09 -0.01 -0.04 -0.04 1.64 1.64 1nd5A1 LEU 88 HG 0.10 0.03 0.03 -0.04 1.64 1.76 1nd5A1 LEU 88 HD13 0.07 -0.04 -0.16 -0.04 0.93 0.77 1nd5A1 LEU 88 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 1nd5A1 ALA 89 H 0.14 0.37 -0.62 -0.55 8.40 7.74 1nd5A1 ALA 89 HA 0.22 0.01 0.32 -0.75 4.34 4.14 1nd5A1 ALA 89 HB3 0.35 0.04 0.08 -0.04 1.41 1.84 1nd5A1 ALA 90 H -0.18 0.46 -0.02 -0.55 8.40 8.12 1nd5A1 ALA 90 HA -0.24 0.11 0.63 -0.75 4.34 4.08 1nd5A1 ALA 90 HB3 -1.04 -0.03 0.11 -0.04 1.41 0.40 1nd5A1 LEU 91 H -0.16 0.32 -0.19 -0.55 8.37 7.80 1nd5A1 LEU 91 HA -0.21 0.10 0.42 -0.75 4.35 3.90 1nd5A1 LEU 91 HB2 -0.24 -0.07 -0.05 -0.04 1.64 1.24 1nd5A1 LEU 91 HB3 -0.36 0.00 -0.02 -0.04 1.64 1.22 1nd5A1 LEU 91 HG -0.31 -0.09 -0.15 -0.04 1.64 1.05 1nd5A1 LEU 91 HD13 -1.50 -0.01 -0.22 -0.04 0.93 -0.84 1nd5A1 LEU 91 HD23 -0.31 0.02 -0.08 -0.04 0.89 0.48 1nd5A1 PHE 92 H 0.02 0.62 -0.20 -0.55 8.34 8.24 1nd5A1 PHE 92 HA 0.03 0.18 0.87 -0.75 4.62 4.94 1nd5A1 PHE 92 HB2 -0.02 0.08 0.06 -0.04 3.15 3.23 1nd5A1 PHE 92 HB3 0.04 -0.05 0.08 -0.04 3.06 3.10 1nd5A1 PHE 92 HD2 0.07 0.09 -0.00 -0.04 7.28 7.40 1nd5A1 PHE 92 HE2 0.14 0.03 -0.05 -0.04 7.38 7.46 1nd5A1 PHE 92 HZ 0.09 0.00 -0.04 -0.04 7.32 7.33 1nd5A1 PRO 93 HA 0.07 0.09 0.52 -0.51 4.44 4.62 1nd5A1 PRO 93 HB2 0.07 -0.00 -0.02 -0.04 2.28 2.28 1nd5A1 PRO 93 HB3 0.08 0.10 0.15 -0.04 2.02 2.31 1nd5A1 PRO 93 HG2 0.06 -0.07 -0.07 -0.04 2.03 1.90 1nd5A1 PRO 93 HG3 0.03 0.00 -0.01 -0.04 2.03 2.01 1nd5A1 PRO 93 HD2 0.07 0.18 -0.46 -0.04 3.68 3.42 1nd5A1 PRO 93 HD3 0.01 0.09 -0.59 -0.04 3.65 3.12 1nd5A1 PRO 94 HA 0.03 0.04 0.34 -0.51 4.44 4.34 1nd5A1 PRO 94 HB2 0.00 -0.07 -0.35 -0.04 2.28 1.82 1nd5A1 PRO 94 HB3 0.02 0.07 -0.15 -0.04 2.02 1.93 1nd5A1 PRO 94 HG2 0.01 0.00 -0.03 -0.04 2.03 1.97 1nd5A1 PRO 94 HG3 0.00 -0.05 -0.31 -0.04 2.03 1.63 1nd5A1 PRO 94 HD2 0.07 0.25 0.06 -0.04 3.68 4.02 1nd5A1 PRO 94 HD3 0.02 0.00 -0.01 -0.04 3.65 3.62 1nd5A1 GLU 95 H 0.03 0.15 0.04 -0.55 8.60 8.27 1nd5A1 GLU 95 HA 0.01 0.17 0.89 -0.75 4.29 4.61 1nd5A1 GLU 95 HB2 0.02 -0.05 -0.03 -0.04 2.09 1.98 1nd5A1 GLU 95 HB3 0.03 0.14 -0.16 -0.04 1.99 1.96 1nd5A1 GLU 95 HG2 0.03 0.12 0.07 -0.04 2.34 2.52 1nd5A1 GLU 95 HG3 0.02 -0.11 0.15 -0.04 2.34 2.35 1nd5A1 GLY 96 H 0.00 0.23 0.05 -0.55 8.43 8.16 1nd5A1 GLY 96 HA2 0.00 0.06 0.33 -0.51 4.01 3.90 1nd5A1 GLY 96 HA3 0.01 0.04 0.47 -0.51 4.01 4.02 1nd5A1 VAL 97 H 0.01 0.20 0.27 -0.55 8.24 8.17 1nd5A1 VAL 97 HA 0.02 0.09 0.42 -0.75 4.13 3.90 1nd5A1 VAL 97 HB 0.01 -0.03 0.13 -0.04 2.12 2.19 1nd5A1 VAL 97 HG13 0.01 0.03 0.09 -0.04 0.97 1.05 1nd5A1 VAL 97 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1nd5A1 SER 98 H 0.02 0.30 -0.25 -0.55 8.46 7.99 1nd5A1 SER 98 HA 0.05 0.09 0.33 -0.75 4.49 4.21 1nd5A1 SER 98 HB2 0.02 0.08 0.09 -0.04 3.95 4.10 1nd5A1 SER 98 HB3 0.03 -0.21 0.02 -0.04 3.93 3.73 1nd5A1 ILE 99 H 0.02 0.29 -0.93 -0.55 8.25 7.09 1nd5A1 ILE 99 HA -0.02 0.10 0.48 -0.75 4.18 3.98 1nd5A1 ILE 99 HB -0.03 0.08 0.02 -0.04 1.89 1.91 1nd5A1 ILE 99 HG12 -0.02 0.09 -0.52 -0.04 1.49 1.00 1nd5A1 ILE 99 HG13 0.00 -0.16 -0.53 -0.04 1.21 0.47 1nd5A1 ILE 99 HG23 -0.14 -0.04 -0.27 -0.04 0.93 0.44 1nd5A1 ILE 99 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.77 1nd5A1 TRP 100 H 0.29 0.34 0.14 -0.55 7.97 8.20 1nd5A1 TRP 100 HA -0.00 0.06 0.34 -0.75 4.62 4.27 1nd5A1 TRP 100 HB2 0.00 -0.06 0.08 -0.04 3.23 3.21 1nd5A1 TRP 100 HB3 -0.02 0.04 0.11 -0.04 3.23 3.31 1nd5A1 TRP 100 HD1 -0.08 0.14 0.19 -0.04 7.22 7.44 1nd5A1 TRP 100 HE1 -0.13 0.23 0.30 -0.04 10.20 10.56 1nd5A1 TRP 100 HE3 0.03 -0.02 -0.16 -0.04 7.59 7.40 1nd5A1 TRP 100 HZ2 0.41 0.03 0.02 -0.04 7.44 7.86 1nd5A1 TRP 100 HZ3 0.06 -0.06 -0.03 -0.04 7.13 7.06 1nd5A1 TRP 100 HH2 0.15 -0.05 -0.01 -0.04 7.19 7.24 1nd5A1 ASN 101 H -0.99 0.15 -0.26 -0.55 8.53 6.88 1nd5A1 ASN 101 HA -0.42 0.19 0.95 -0.75 4.76 4.73 1nd5A1 ASN 101 HB2 -3.33 -0.02 -0.04 -0.04 2.88 -0.56 1nd5A1 ASN 101 HB3 -1.26 0.27 0.18 -0.04 2.79 1.94 1nd5A1 ASN 101 HD21 -0.14 -0.05 -0.00 -0.04 7.03 6.79 1nd5A1 ASN 101 HD22 -0.81 0.05 0.00 -0.04 7.74 6.93 1nd5A1 PRO 102 HA -0.11 0.15 0.42 -0.51 4.44 4.38 1nd5A1 PRO 102 HB2 -0.07 -0.06 0.06 -0.04 2.28 2.18 1nd5A1 PRO 102 HB3 -0.06 0.03 0.03 -0.04 2.02 1.98 1nd5A1 PRO 102 HG2 -0.05 0.01 0.05 -0.04 2.03 2.00 1nd5A1 PRO 102 HG3 -0.07 0.13 -0.04 -0.04 2.03 2.02 1nd5A1 PRO 102 HD2 -0.12 -0.00 0.22 -0.04 3.68 3.73 1nd5A1 PRO 102 HD3 -0.13 0.37 0.13 -0.04 3.65 3.97 1nd5A1 ILE 103 H -0.12 0.10 -0.01 -0.55 8.25 7.67 1nd5A1 ILE 103 HA -0.06 0.09 0.42 -0.75 4.18 3.88 1nd5A1 ILE 103 HB -0.05 0.01 -0.00 -0.04 1.89 1.81 1nd5A1 ILE 103 HG12 -0.10 -0.04 0.08 -0.04 1.49 1.39 1nd5A1 ILE 103 HG13 -0.11 0.03 -0.06 -0.04 1.21 1.03 1nd5A1 ILE 103 HG23 -0.04 -0.00 0.03 -0.04 0.93 0.88 1nd5A1 ILE 103 HD13 -0.03 0.00 -0.01 -0.04 0.88 0.80 1nd5A1 LEU 104 H -0.20 0.08 -0.43 -0.55 8.37 7.28 1nd5A1 LEU 104 HA -0.03 0.16 0.89 -0.75 4.35 4.62 1nd5A1 LEU 104 HB2 -0.04 -0.02 -0.10 -0.04 1.64 1.44 1nd5A1 LEU 104 HB3 -0.13 -0.03 0.08 -0.04 1.64 1.52 1nd5A1 LEU 104 HG 0.18 0.01 -0.31 -0.04 1.64 1.49 1nd5A1 LEU 104 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.82 1nd5A1 LEU 104 HD23 0.17 -0.00 -0.05 -0.04 0.89 0.96 1nd5A1 LEU 105 H 0.02 0.15 -0.01 -0.55 8.37 7.99 1nd5A1 LEU 105 HA -0.04 0.21 0.63 -0.75 4.35 4.39 1nd5A1 LEU 105 HB2 0.05 -0.05 0.20 -0.04 1.64 1.81 1nd5A1 LEU 105 HB3 0.04 0.08 0.15 -0.04 1.64 1.87 1nd5A1 LEU 105 HG -0.04 0.10 -0.12 -0.04 1.64 1.53 1nd5A1 LEU 105 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 1nd5A1 LEU 105 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 1nd5A1 TRP 106 H 0.17 0.53 -0.03 -0.55 7.97 8.10 1nd5A1 TRP 106 HA 0.09 0.21 0.82 -0.75 4.62 4.99 1nd5A1 TRP 106 HB2 0.07 0.02 -0.15 -0.04 3.23 3.14 1nd5A1 TRP 106 HB3 0.09 -0.08 -0.10 -0.04 3.23 3.10 1nd5A1 TRP 106 HD1 0.09 0.02 -0.01 -0.04 7.22 7.29 1nd5A1 TRP 106 HE1 0.05 -0.03 -0.08 -0.04 10.20 10.10 1nd5A1 TRP 106 HE3 0.39 -0.00 -0.17 -0.04 7.59 7.76 1nd5A1 TRP 106 HZ2 0.02 -0.04 -0.09 -0.04 7.44 7.28 1nd5A1 TRP 106 HZ3 0.20 -0.03 -0.09 -0.04 7.13 7.17 1nd5A1 TRP 106 HH2 0.01 -0.04 -0.09 -0.04 7.19 7.03 1nd5A1 GLN 107 H -0.56 0.31 0.15 -0.55 8.47 7.83 1nd5A1 GLN 107 HA -0.28 0.15 0.90 -0.75 4.36 4.37 1nd5A1 GLN 107 HB2 -0.15 0.02 0.09 -0.04 2.15 2.07 1nd5A1 GLN 107 HB3 -0.05 -0.04 -0.05 -0.04 2.02 1.84 1nd5A1 GLN 107 HG2 -0.16 0.14 -0.01 -0.04 2.40 2.33 1nd5A1 GLN 107 HG3 -0.38 -0.05 -0.34 -0.04 2.39 1.57 1nd5A1 GLN 107 HE21 0.05 0.01 -0.20 -0.04 6.97 6.78 1nd5A1 GLN 107 HE22 0.01 0.36 -0.25 -0.04 7.69 7.78 1nd5A1 PRO 108 HA -0.54 0.07 0.63 -0.51 4.44 4.08 1nd5A1 PRO 108 HB2 -0.15 0.00 -0.07 -0.04 2.28 2.03 1nd5A1 PRO 108 HB3 -0.18 -0.01 0.02 -0.04 2.02 1.81 1nd5A1 PRO 108 HG2 -0.34 0.04 0.14 -0.04 2.03 1.83 1nd5A1 PRO 108 HG3 -0.36 0.00 0.07 -0.04 2.03 1.69 1nd5A1 PRO 108 HD2 -0.45 0.12 0.24 -0.04 3.68 3.55 1nd5A1 PRO 108 HD3 -0.75 0.13 0.13 -0.04 3.65 3.12 1nd5A1 ILE 109 H -0.11 0.19 0.14 -0.55 8.25 7.92 1nd5A1 ILE 109 HA -0.41 0.22 0.89 -0.75 4.18 4.12 1nd5A1 ILE 109 HB -0.11 -0.05 0.02 -0.04 1.89 1.71 1nd5A1 ILE 109 HG12 -0.32 -0.01 -0.11 -0.04 1.49 1.01 1nd5A1 ILE 109 HG13 -1.36 0.03 -0.12 -0.04 1.21 -0.27 1nd5A1 ILE 109 HG23 -0.12 0.03 -0.15 -0.04 0.93 0.65 1nd5A1 ILE 109 HD13 -0.35 -0.06 -0.60 -0.04 0.88 -0.17 1nd5A1 PRO 110 HA -0.11 0.01 0.49 -0.51 4.44 4.33 1nd5A1 PRO 110 HB2 -0.31 -0.00 -0.04 -0.04 2.28 1.89 1nd5A1 PRO 110 HB3 -0.12 0.01 0.06 -0.04 2.02 1.93 1nd5A1 PRO 110 HG2 0.10 0.03 0.10 -0.04 2.03 2.22 1nd5A1 PRO 110 HG3 0.09 0.04 0.07 -0.04 2.03 2.19 1nd5A1 PRO 110 HD2 -0.10 0.12 0.19 -0.04 3.68 3.86 1nd5A1 PRO 110 HD3 -0.08 0.16 0.11 -0.04 3.65 3.79 1nd5A1 VAL 111 H -0.15 0.18 0.10 -0.55 8.24 7.82 1nd5A1 VAL 111 HA -0.02 0.17 0.80 -0.75 4.13 4.33 1nd5A1 VAL 111 HB -0.01 -0.05 0.14 -0.04 2.12 2.15 1nd5A1 VAL 111 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.78 1nd5A1 VAL 111 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 1nd5A1 HIS 112 H 0.11 0.55 0.25 -0.55 8.41 8.76 1nd5A1 HIS 112 HA -0.01 0.05 0.63 -0.75 4.63 4.55 1nd5A1 HIS 112 HB2 -0.04 0.03 0.14 -0.04 3.26 3.36 1nd5A1 HIS 112 HB3 0.07 -0.02 0.15 -0.04 3.20 3.37 1nd5A1 HIS 112 HD2 0.11 -0.01 0.03 -0.04 6.97 7.05 1nd5A1 HIS 112 HE1 -0.11 0.07 0.00 -0.04 7.75 7.67 1nd5A1 THR 113 H 0.11 0.27 0.26 -0.55 8.28 8.38 1nd5A1 THR 113 HA 0.11 0.15 0.53 -0.75 4.39 4.42 1nd5A1 THR 113 HB 0.05 0.16 -0.13 -0.04 4.32 4.36 1nd5A1 THR 113 HG23 0.02 -0.01 -0.20 -0.04 1.22 1.00 1nd5A1 VAL 114 H 0.05 0.22 0.21 -0.55 8.24 8.16 1nd5A1 VAL 114 HA 0.04 0.22 0.77 -0.75 4.13 4.41 1nd5A1 VAL 114 HB 0.05 -0.14 -0.04 -0.04 2.12 1.95 1nd5A1 VAL 114 HG13 0.03 0.05 -0.13 -0.04 0.97 0.88 1nd5A1 VAL 114 HG23 0.08 0.01 -0.27 -0.04 0.95 0.72 1nd5A1 PRO 115 HA -0.02 0.03 0.52 -0.51 4.44 4.46 1nd5A1 PRO 115 HB2 -0.00 -0.02 -0.00 -0.04 2.28 2.22 1nd5A1 PRO 115 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 1nd5A1 PRO 115 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 1nd5A1 PRO 115 HG3 0.01 0.11 0.06 -0.04 2.03 2.17 1nd5A1 PRO 115 HD2 0.02 0.14 0.21 -0.04 3.68 4.01 1nd5A1 PRO 115 HD3 0.02 0.17 0.14 -0.04 3.65 3.94 1nd5A1 LEU 116 H -0.08 0.19 0.28 -0.55 8.37 8.22 1nd5A1 LEU 116 HA -0.20 -0.01 0.47 -0.75 4.35 3.86 1nd5A1 LEU 116 HB2 -0.12 -0.03 0.22 -0.04 1.64 1.67 1nd5A1 LEU 116 HB3 -0.24 0.09 0.02 -0.04 1.64 1.47 1nd5A1 LEU 116 HG -0.24 0.09 0.17 -0.04 1.64 1.62 1nd5A1 LEU 116 HD13 -0.21 0.01 0.05 -0.04 0.93 0.74 1nd5A1 LEU 116 HD23 -1.34 -0.02 0.03 -0.04 0.89 -0.48 1nd5A1 SER 117 H -0.01 0.08 -0.08 -0.55 8.46 7.90 1nd5A1 SER 117 HA 0.07 0.08 0.34 -0.75 4.49 4.23 1nd5A1 SER 117 HB2 0.03 0.05 0.11 -0.04 3.95 4.11 1nd5A1 SER 117 HB3 0.03 -0.01 0.11 -0.04 3.93 4.02 1nd5A1 GLU 118 H 0.02 0.48 -0.75 -0.55 8.60 7.80 1nd5A1 GLU 118 HA 0.01 0.20 0.88 -0.75 4.29 4.63 1nd5A1 GLU 118 HB2 0.01 0.04 -0.03 -0.04 2.09 2.08 1nd5A1 GLU 118 HB3 0.00 -0.04 0.06 -0.04 1.99 1.98 1nd5A1 GLU 118 HG2 0.01 0.08 -0.13 -0.04 2.34 2.26 1nd5A1 GLU 118 HG3 0.01 -0.15 -0.43 -0.04 2.34 1.74 1nd5A1 ASP 119 H 0.05 0.43 0.13 -0.55 8.40 8.47 1nd5A1 ASP 119 HA 0.06 -0.05 0.38 -0.75 4.63 4.27 1nd5A1 ASP 119 HB2 0.06 0.07 0.20 -0.04 2.71 2.99 1nd5A1 ASP 119 HB3 0.21 0.09 0.18 -0.04 2.70 3.15 1nd5A1 GLN 120 H 0.02 0.11 0.16 -0.55 8.47 8.22 1nd5A1 GLN 120 HA -0.15 0.23 0.77 -0.75 4.36 4.46 1nd5A1 GLN 120 HB2 -0.11 -0.03 0.10 -0.04 2.15 2.07 1nd5A1 GLN 120 HB3 -0.33 -0.01 0.19 -0.04 2.02 1.84 1nd5A1 GLN 120 HG2 -0.35 -0.02 -0.05 -0.04 2.40 1.94 1nd5A1 GLN 120 HG3 -0.12 0.37 -0.11 -0.04 2.39 2.50 1nd5A1 GLN 120 HE21 -0.12 -0.04 0.01 -0.04 6.97 6.78 1nd5A1 GLN 120 HE22 -0.27 -0.01 -0.00 -0.04 7.69 7.36 1nd5A1 LEU 121 H 0.16 -0.12 -0.34 -0.55 8.37 7.53 1nd5A1 LEU 121 HA 0.13 0.26 0.71 -0.75 4.35 4.68 1nd5A1 LEU 121 HB2 0.02 0.07 -0.35 -0.04 1.64 1.34 1nd5A1 LEU 121 HB3 0.05 -0.14 -0.04 -0.04 1.64 1.46 1nd5A1 LEU 121 HG -0.15 -0.03 -0.29 -0.04 1.64 1.13 1nd5A1 LEU 121 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.81 1nd5A1 LEU 121 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1nd5A1 LEU 122 H 0.09 -0.02 0.01 -0.55 8.37 7.91 1nd5A1 LEU 122 HA -0.02 0.27 0.80 -0.75 4.35 4.64 1nd5A1 LEU 122 HB2 0.13 -0.07 0.05 -0.04 1.64 1.70 1nd5A1 LEU 122 HB3 0.12 -0.04 -0.04 -0.04 1.64 1.64 1nd5A1 LEU 122 HG 0.02 -0.05 -0.18 -0.04 1.64 1.39 1nd5A1 LEU 122 HD13 0.25 0.03 -0.21 -0.04 0.93 0.96 1nd5A1 LEU 122 HD23 -0.22 0.04 -0.17 -0.04 0.89 0.50 1nd5A1 TYR 123 H 0.24 0.01 0.00 -0.55 8.29 7.98 1nd5A1 TYR 123 HA 0.06 -0.02 0.36 -0.75 4.56 4.21 1nd5A1 TYR 123 HB2 0.07 -0.13 0.18 -0.04 3.06 3.13 1nd5A1 TYR 123 HB3 0.04 0.15 0.18 -0.04 2.98 3.30 1nd5A1 TYR 123 HD2 -0.01 0.00 -0.01 -0.04 7.15 7.08 1nd5A1 TYR 123 HE2 -0.19 -0.02 -0.05 -0.04 6.85 6.55 1nd5A1 LEU 124 H -0.11 0.20 0.32 -0.55 8.37 8.24 1nd5A1 LEU 124 HA -0.51 0.14 0.53 -0.75 4.35 3.76 1nd5A1 LEU 124 HB2 -0.11 -0.08 -0.21 -0.04 1.64 1.20 1nd5A1 LEU 124 HB3 -0.25 -0.04 0.01 -0.04 1.64 1.33 1nd5A1 LEU 124 HG -0.24 0.21 -0.24 -0.04 1.64 1.33 1nd5A1 LEU 124 HD13 -0.22 -0.02 -0.00 -0.04 0.93 0.64 1nd5A1 LEU 124 HD23 -1.03 0.02 -0.32 -0.04 0.89 -0.48 1nd5A1 PRO 125 HA -0.32 0.03 0.33 -0.51 4.44 3.96 1nd5A1 PRO 125 HB2 -0.22 0.15 -0.05 -0.04 2.28 2.12 1nd5A1 PRO 125 HB3 0.02 0.04 0.05 -0.04 2.02 2.10 1nd5A1 PRO 125 HG2 -0.12 0.01 -0.05 -0.04 2.03 1.83 1nd5A1 PRO 125 HG3 -0.08 0.04 0.02 -0.04 2.03 1.97 1nd5A1 PRO 125 HD2 -0.19 0.08 0.43 -0.04 3.68 3.97 1nd5A1 PRO 125 HD3 -0.08 0.04 0.00 -0.04 3.65 3.57 1nd5A1 PHE 126 H -0.38 0.16 0.11 -0.55 8.34 7.68 1nd5A1 PHE 126 HA -0.02 0.13 0.55 -0.75 4.62 4.53 1nd5A1 PHE 126 HB2 0.15 0.07 0.17 -0.04 3.15 3.50 1nd5A1 PHE 126 HB3 0.23 -0.07 0.02 -0.04 3.06 3.20 1nd5A1 PHE 126 HD2 0.02 0.24 0.10 -0.04 7.28 7.59 1nd5A1 PHE 126 HE2 -0.14 0.01 -0.21 -0.04 7.38 6.99 1nd5A1 PHE 126 HZ -0.20 0.04 -0.46 -0.04 7.32 6.67 1nd5A1 ARG 127 H 0.15 0.21 0.13 -0.55 8.46 8.39 1nd5A1 ARG 127 HA 0.12 0.22 0.90 -0.75 4.34 4.83 1nd5A1 ARG 127 HB2 0.05 -0.00 0.09 -0.04 1.90 2.00 1nd5A1 ARG 127 HB3 0.05 -0.02 0.15 -0.04 1.80 1.94 1nd5A1 ARG 127 HG2 -0.01 0.02 -0.41 -0.04 1.67 1.23 1nd5A1 ARG 127 HG3 -0.04 0.19 -0.08 -0.04 1.67 1.70 1nd5A1 ARG 127 HD2 -0.11 -0.00 -0.04 -0.04 3.22 3.02 1nd5A1 ARG 127 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1nd5A1 ASN 128 H 0.26 0.14 -0.25 -0.55 8.53 8.14 1nd5A1 ASN 128 HA 0.10 0.21 0.79 -0.75 4.76 5.10 1nd5A1 ASN 128 HB2 0.14 0.01 0.18 -0.04 2.88 3.17 1nd5A1 ASN 128 HB3 0.13 0.02 -0.03 -0.04 2.79 2.87 1nd5A1 ASN 128 HD21 0.09 0.05 -0.03 -0.04 7.03 7.09 1nd5A1 ASN 128 HD22 0.12 0.02 0.01 -0.04 7.74 7.85 1nd5A1 CYS 129 H 0.13 0.19 -0.21 -0.55 8.50 8.07 1nd5A1 CYS 129 HA -0.22 0.25 0.88 -0.75 4.58 4.73 1nd5A1 CYS 129 HB2 -0.24 0.05 -0.04 -0.04 2.97 2.69 1nd5A1 CYS 129 HB3 0.07 0.03 0.13 -0.04 2.97 3.16 1nd5A1 PRO 130 HA 0.00 0.02 0.44 -0.51 4.44 4.39 1nd5A1 PRO 130 HB2 -0.06 0.20 0.26 -0.04 2.28 2.64 1nd5A1 PRO 130 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.03 1nd5A1 PRO 130 HG2 -0.06 0.02 0.05 -0.04 2.03 2.00 1nd5A1 PRO 130 HG3 -0.03 0.01 0.01 -0.04 2.03 1.99 1nd5A1 PRO 130 HD2 -0.17 0.20 0.18 -0.04 3.68 3.85 1nd5A1 PRO 130 HD3 -0.10 0.29 0.16 -0.04 3.65 3.96 1nd5A1 ARG 131 H -0.08 0.72 0.13 -0.55 8.46 8.68 1nd5A1 ARG 131 HA -0.03 -0.01 0.30 -0.75 4.34 3.84 1nd5A1 ARG 131 HB2 -0.07 0.15 -0.09 -0.04 1.90 1.84 1nd5A1 ARG 131 HB3 -0.08 -0.06 0.07 -0.04 1.80 1.70 1nd5A1 ARG 131 HG2 -0.04 0.13 -0.03 -0.04 1.67 1.69 1nd5A1 ARG 131 HG3 -0.00 -0.05 -0.25 -0.04 1.67 1.32 1nd5A1 ARG 131 HD2 -0.03 -0.10 0.07 -0.04 3.22 3.13 1nd5A1 ARG 131 HD3 -0.04 0.04 -0.01 -0.04 3.22 3.17 1nd5A1 PHE 132 H 0.11 0.07 -0.53 -0.55 8.34 7.43 1nd5A1 PHE 132 HA -0.00 0.04 0.36 -0.75 4.62 4.27 1nd5A1 PHE 132 HB2 0.02 -0.03 0.09 -0.04 3.15 3.18 1nd5A1 PHE 132 HB3 0.02 0.14 0.17 -0.04 3.06 3.34 1nd5A1 PHE 132 HD2 0.05 -0.03 0.01 -0.04 7.28 7.27 1nd5A1 PHE 132 HE2 0.06 0.00 0.04 -0.04 7.38 7.44 1nd5A1 PHE 132 HZ 0.03 0.17 0.07 -0.04 7.32 7.55 1nd5A1 GLN 133 H 0.14 0.41 0.06 -0.55 8.47 8.54 1nd5A1 GLN 133 HA -0.03 -0.04 0.37 -0.75 4.36 3.90 1nd5A1 GLN 133 HB2 -0.01 0.09 0.19 -0.04 2.15 2.39 1nd5A1 GLN 133 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.94 1nd5A1 GLN 133 HG2 0.09 0.25 0.14 -0.04 2.40 2.84 1nd5A1 GLN 133 HG3 0.03 -0.07 0.02 -0.04 2.39 2.33 1nd5A1 GLN 133 HE21 0.02 -0.02 0.01 -0.04 6.97 6.95 1nd5A1 GLN 133 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1nd5A1 GLU 134 H -0.05 0.41 -0.22 -0.55 8.60 8.19 1nd5A1 GLU 134 HA -0.06 -0.08 0.35 -0.75 4.29 3.74 1nd5A1 GLU 134 HB2 -0.05 0.29 0.17 -0.04 2.09 2.46 1nd5A1 GLU 134 HB3 -0.04 -0.08 0.01 -0.04 1.99 1.84 1nd5A1 GLU 134 HG2 -0.03 -0.07 0.03 -0.04 2.34 2.22 1nd5A1 GLU 134 HG3 -0.03 0.10 -0.01 -0.04 2.34 2.35 1nd5A1 LEU 135 H -0.13 0.52 0.00 -0.55 8.37 8.22 1nd5A1 LEU 135 HA -0.02 -0.11 0.40 -0.75 4.35 3.86 1nd5A1 LEU 135 HB2 -0.40 0.15 0.25 -0.04 1.64 1.60 1nd5A1 LEU 135 HB3 -0.14 0.00 0.04 -0.04 1.64 1.50 1nd5A1 LEU 135 HG -0.05 0.24 0.08 -0.04 1.64 1.87 1nd5A1 LEU 135 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.83 1nd5A1 LEU 135 HD23 -0.03 -0.03 0.00 -0.04 0.89 0.79 1nd5A1 GLU 136 H -0.45 0.49 -0.06 -0.55 8.60 8.04 1nd5A1 GLU 136 HA -0.26 0.12 0.44 -0.75 4.29 3.83 1nd5A1 GLU 136 HB2 -0.25 0.12 0.23 -0.04 2.09 2.14 1nd5A1 GLU 136 HB3 -0.19 -0.10 0.00 -0.04 1.99 1.66 1nd5A1 GLU 136 HG2 -0.25 0.09 0.09 -0.04 2.34 2.23 1nd5A1 GLU 136 HG3 -0.83 0.04 0.03 -0.04 2.34 1.54 1nd5A1 SER 137 H -0.16 0.49 0.06 -0.55 8.46 8.31 1nd5A1 SER 137 HA -0.13 -0.07 0.36 -0.75 4.49 3.90 1nd5A1 SER 137 HB2 -0.09 -0.00 0.12 -0.04 3.95 3.94 1nd5A1 SER 137 HB3 -0.09 0.15 0.16 -0.04 3.93 4.11 1nd5A1 GLU 138 H -0.12 0.82 -0.15 -0.55 8.60 8.60 1nd5A1 GLU 138 HA -0.16 -0.07 0.42 -0.75 4.29 3.73 1nd5A1 GLU 138 HB2 -0.02 0.19 0.19 -0.04 2.09 2.41 1nd5A1 GLU 138 HB3 -0.26 -0.13 0.01 -0.04 1.99 1.57 1nd5A1 GLU 138 HG2 -0.06 -0.10 0.02 -0.04 2.34 2.16 1nd5A1 GLU 138 HG3 -0.05 0.29 -0.08 -0.04 2.34 2.46 1nd5A1 THR 139 H -0.15 0.84 0.13 -0.55 8.28 8.56 1nd5A1 THR 139 HA -0.30 -0.18 0.39 -0.75 4.39 3.54 1nd5A1 THR 139 HB -0.02 -0.18 0.21 -0.04 4.32 4.28 1nd5A1 THR 139 HG23 0.04 0.19 0.19 -0.04 1.22 1.60 1nd5A1 LEU 140 H -0.28 0.47 -0.58 -0.55 8.37 7.43 1nd5A1 LEU 140 HA -0.82 -0.04 0.43 -0.75 4.35 3.17 1nd5A1 LEU 140 HB2 -0.19 0.46 0.25 -0.04 1.64 2.12 1nd5A1 LEU 140 HB3 -0.11 -0.10 -0.02 -0.04 1.64 1.38 1nd5A1 LEU 140 HG -0.37 -0.08 0.05 -0.04 1.64 1.19 1nd5A1 LEU 140 HD13 -0.36 -0.01 -0.12 -0.04 0.93 0.40 1nd5A1 LEU 140 HD23 -0.08 -0.04 0.01 -0.04 0.89 0.74 1nd5A1 LYS 141 H -0.14 0.48 0.08 -0.55 8.42 8.28 1nd5A1 LYS 141 HA 0.01 0.05 0.64 -0.75 4.32 4.27 1nd5A1 LYS 141 HB2 -0.10 0.09 0.17 -0.04 1.87 1.99 1nd5A1 LYS 141 HB3 -0.04 -0.08 0.06 -0.04 1.79 1.69 1nd5A1 LYS 141 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.37 1nd5A1 LYS 141 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 1nd5A1 LYS 141 HD2 -0.06 -0.10 -0.06 -0.04 1.69 1.42 1nd5A1 LYS 141 HD3 -0.08 0.14 0.06 -0.04 1.68 1.75 1nd5A1 LYS 141 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.87 1nd5A1 LYS 141 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1nd5A1 SER 142 H -0.15 0.40 -0.17 -0.55 8.46 7.99 1nd5A1 SER 142 HA -0.07 -0.02 0.36 -0.75 4.49 4.01 1nd5A1 SER 142 HB2 0.01 -0.12 0.10 -0.04 3.95 3.89 1nd5A1 SER 142 HB3 -0.32 0.10 0.10 -0.04 3.93 3.78 1nd5A1 GLU 143 H 0.02 0.13 0.20 -0.55 8.60 8.40 1nd5A1 GLU 143 HA 0.02 0.14 0.45 -0.75 4.29 4.14 1nd5A1 GLU 143 HB2 0.02 -0.05 0.17 -0.04 2.09 2.19 1nd5A1 GLU 143 HB3 0.01 0.04 0.01 -0.04 1.99 2.00 1nd5A1 GLU 143 HG2 0.00 0.00 0.12 -0.04 2.34 2.43 1nd5A1 GLU 143 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 1nd5A1 GLU 144 H 0.06 0.07 -0.11 -0.55 8.60 8.09 1nd5A1 GLU 144 HA 0.04 0.09 0.39 -0.75 4.29 4.06 1nd5A1 GLU 144 HB2 0.08 -0.04 0.08 -0.04 2.09 2.17 1nd5A1 GLU 144 HB3 0.10 0.05 -0.10 -0.04 1.99 2.00 1nd5A1 GLU 144 HG2 0.06 0.04 0.03 -0.04 2.34 2.43 1nd5A1 GLU 144 HG3 0.05 0.02 0.06 -0.04 2.34 2.42 1nd5A1 PHE 145 H 0.19 0.15 -0.41 -0.55 8.34 7.71 1nd5A1 PHE 145 HA 0.02 0.05 0.50 -0.75 4.62 4.44 1nd5A1 PHE 145 HB2 -0.00 0.07 0.15 -0.04 3.15 3.32 1nd5A1 PHE 145 HB3 -0.01 0.16 0.16 -0.04 3.06 3.33 1nd5A1 PHE 145 HD2 0.01 0.13 0.03 -0.04 7.28 7.41 1nd5A1 PHE 145 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 1nd5A1 PHE 145 HZ 0.02 -0.11 -0.01 -0.04 7.32 7.19 1nd5A1 GLN 146 H 0.17 0.62 0.02 -0.55 8.47 8.74 1nd5A1 GLN 146 HA -0.01 -0.05 0.39 -0.75 4.36 3.93 1nd5A1 GLN 146 HB2 0.00 0.02 0.08 -0.04 2.15 2.22 1nd5A1 GLN 146 HB3 -0.01 -0.10 0.06 -0.04 2.02 1.94 1nd5A1 GLN 146 HG2 0.11 0.40 -0.03 -0.04 2.40 2.84 1nd5A1 GLN 146 HG3 0.04 -0.03 0.03 -0.04 2.39 2.38 1nd5A1 GLN 146 HE21 0.09 -0.10 0.06 -0.04 6.97 6.97 1nd5A1 GLN 146 HE22 0.05 -0.01 0.11 -0.04 7.69 7.79 1nd5A1 LYS 147 H -0.01 0.53 -0.43 -0.55 8.42 7.96 1nd5A1 LYS 147 HA -0.02 -0.05 0.35 -0.75 4.32 3.84 1nd5A1 LYS 147 HB2 -0.00 0.36 0.17 -0.04 1.87 2.35 1nd5A1 LYS 147 HB3 -0.00 0.07 0.00 -0.04 1.79 1.82 1nd5A1 LYS 147 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1nd5A1 LYS 147 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.47 1nd5A1 LYS 147 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 1nd5A1 LYS 147 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1nd5A1 LYS 147 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 1nd5A1 LYS 147 HE3 -0.02 0.15 0.06 -0.04 2.99 3.13 1nd5A1 ARG 148 H -0.10 0.57 -0.30 -0.55 8.46 8.08 1nd5A1 ARG 148 HA 0.00 0.09 0.71 -0.75 4.34 4.39 1nd5A1 ARG 148 HB2 -0.17 0.17 0.25 -0.04 1.90 2.10 1nd5A1 ARG 148 HB3 -0.07 -0.08 -0.05 -0.04 1.80 1.56 1nd5A1 ARG 148 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 1nd5A1 ARG 148 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.56 1nd5A1 ARG 148 HD2 -0.00 0.41 0.13 -0.04 3.22 3.72 1nd5A1 ARG 148 HD3 -0.00 -0.07 0.03 -0.04 3.22 3.13 1nd5A1 LEU 149 H -0.34 0.45 0.09 -0.55 8.37 8.02 1nd5A1 LEU 149 HA -0.01 0.00 0.36 -0.75 4.35 3.94 1nd5A1 LEU 149 HB2 -0.53 0.03 0.09 -0.04 1.64 1.19 1nd5A1 LEU 149 HB3 -0.14 0.03 0.13 -0.04 1.64 1.62 1nd5A1 LEU 149 HG 0.05 -0.10 -0.20 -0.04 1.64 1.35 1nd5A1 LEU 149 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1nd5A1 LEU 149 HD23 0.10 0.00 0.02 -0.04 0.89 0.98 1nd5A1 HIS 150 H 0.08 0.53 -0.11 -0.55 8.41 8.37 1nd5A1 HIS 150 HA 0.01 -0.12 0.37 -0.75 4.63 4.14 1nd5A1 HIS 150 HB2 -0.02 0.22 0.14 -0.04 3.26 3.56 1nd5A1 HIS 150 HB3 -0.03 0.18 0.04 -0.04 3.20 3.34 1nd5A1 HIS 150 HD2 -0.03 0.05 -0.06 -0.04 6.97 6.88 1nd5A1 HIS 150 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1nd5A1 PRO 151 HA -0.21 -0.03 0.38 -0.51 4.44 4.07 1nd5A1 PRO 151 HB2 -0.45 0.09 0.04 -0.04 2.28 1.92 1nd5A1 PRO 151 HB3 -0.26 -0.07 0.17 -0.04 2.02 1.82 1nd5A1 PRO 151 HG2 -0.05 0.07 0.16 -0.04 2.03 2.16 1nd5A1 PRO 151 HG3 -0.02 -0.08 0.10 -0.04 2.03 1.99 1nd5A1 PRO 151 HD2 0.05 0.70 -0.46 -0.04 3.68 3.92 1nd5A1 PRO 151 HD3 0.14 0.10 -0.06 -0.04 3.65 3.79 1nd5A1 TYR 152 H 0.05 0.30 -0.90 -0.55 8.29 7.19 1nd5A1 TYR 152 HA 0.04 0.09 0.99 -0.75 4.56 4.93 1nd5A1 TYR 152 HB2 0.02 0.21 0.09 -0.04 3.06 3.34 1nd5A1 TYR 152 HB3 0.15 -0.17 0.01 -0.04 2.98 2.93 1nd5A1 TYR 152 HD2 -0.03 0.09 0.02 -0.04 7.15 7.19 1nd5A1 TYR 152 HE2 -0.10 -0.02 -0.03 -0.04 6.85 6.66 1nd5A1 LYS 153 H 0.07 0.37 0.17 -0.55 8.42 8.47 1nd5A1 LYS 153 HA 0.06 -0.01 0.32 -0.75 4.32 3.94 1nd5A1 LYS 153 HB2 -0.08 0.07 0.13 -0.04 1.87 1.94 1nd5A1 LYS 153 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1nd5A1 LYS 153 HG2 0.08 -0.03 0.02 -0.04 1.46 1.49 1nd5A1 LYS 153 HG3 0.06 0.06 0.02 -0.04 1.46 1.56 1nd5A1 LYS 153 HD2 0.30 0.01 0.04 -0.04 1.69 2.00 1nd5A1 LYS 153 HD3 0.14 0.04 0.08 -0.04 1.68 1.90 1nd5A1 LYS 153 HE2 0.07 -0.02 0.00 -0.04 2.99 3.01 1nd5A1 LYS 153 HE3 0.10 -0.02 0.01 -0.04 2.99 3.04 1nd5A1 ASP 154 H -0.01 0.13 -0.54 -0.55 8.40 7.43 1nd5A1 ASP 154 HA 0.01 0.04 0.46 -0.75 4.63 4.38 1nd5A1 ASP 154 HB2 -0.02 0.04 0.06 -0.04 2.71 2.74 1nd5A1 ASP 154 HB3 0.04 0.02 0.01 -0.04 2.70 2.73 1nd5A1 PHE 155 H 0.21 0.24 0.11 -0.55 8.34 8.35 1nd5A1 PHE 155 HA 0.01 -0.03 0.42 -0.75 4.62 4.27 1nd5A1 PHE 155 HB2 0.05 -0.01 0.16 -0.04 3.15 3.31 1nd5A1 PHE 155 HB3 0.13 0.11 0.21 -0.04 3.06 3.46 1nd5A1 PHE 155 HD2 0.08 0.01 -0.04 -0.04 7.28 7.29 1nd5A1 PHE 155 HE2 0.07 -0.00 -0.10 -0.04 7.38 7.30 1nd5A1 PHE 155 HZ 0.11 0.06 -0.00 -0.04 7.32 7.45 1nd5A1 ILE 156 H 0.11 0.48 -0.35 -0.55 8.25 7.93 1nd5A1 ILE 156 HA -0.28 0.01 0.30 -0.75 4.18 3.46 1nd5A1 ILE 156 HB 0.02 0.09 -0.02 -0.04 1.89 1.94 1nd5A1 ILE 156 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.39 1nd5A1 ILE 156 HG13 0.16 0.01 -0.33 -0.04 1.21 1.01 1nd5A1 ILE 156 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1nd5A1 ILE 156 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.77 1nd5A1 ALA 157 H -0.03 0.52 -0.21 -0.55 8.40 8.14 1nd5A1 ALA 157 HA -0.02 -0.05 0.36 -0.75 4.34 3.89 1nd5A1 ALA 157 HB3 -0.01 0.06 0.17 -0.04 1.41 1.59 1nd5A1 THR 158 H -0.09 0.44 -0.02 -0.55 8.28 8.05 1nd5A1 THR 158 HA -0.10 -0.01 0.43 -0.75 4.39 3.95 1nd5A1 THR 158 HB -0.09 0.09 0.17 -0.04 4.32 4.45 1nd5A1 THR 158 HG23 -0.12 -0.01 -0.16 -0.04 1.22 0.89 1nd5A1 LEU 159 H -0.43 0.68 -0.10 -0.55 8.37 7.97 1nd5A1 LEU 159 HA -0.51 -0.08 0.34 -0.75 4.35 3.34 1nd5A1 LEU 159 HB2 -0.93 0.01 0.09 -0.04 1.64 0.78 1nd5A1 LEU 159 HB3 -0.44 0.26 0.17 -0.04 1.64 1.59 1nd5A1 LEU 159 HG -0.26 -0.04 -0.04 -0.04 1.64 1.27 1nd5A1 LEU 159 HD13 -0.22 -0.01 -0.24 -0.04 0.93 0.42 1nd5A1 LEU 159 HD23 -0.20 -0.04 0.03 -0.04 0.89 0.64 1nd5A1 GLY 160 H -0.25 0.50 -0.56 -0.55 8.43 7.58 1nd5A1 GLY 160 HA2 -0.39 0.15 0.31 -0.51 4.01 3.58 1nd5A1 GLY 160 HA3 -0.33 0.03 0.27 -0.51 4.01 3.47 1nd5A1 LYS 161 H -0.19 0.39 0.04 -0.55 8.42 8.11 1nd5A1 LYS 161 HA -0.09 0.01 0.35 -0.75 4.32 3.83 1nd5A1 LYS 161 HB2 -0.05 -0.00 0.15 -0.04 1.87 1.93 1nd5A1 LYS 161 HB3 -0.14 0.02 0.02 -0.04 1.79 1.65 1nd5A1 LYS 161 HG2 -0.05 0.02 0.05 -0.04 1.46 1.44 1nd5A1 LYS 161 HG3 0.02 -0.03 0.05 -0.04 1.46 1.47 1nd5A1 LYS 161 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1nd5A1 LYS 161 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1nd5A1 LYS 161 HE2 -0.08 0.02 -0.06 -0.04 2.99 2.84 1nd5A1 LYS 161 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1nd5A1 LEU 162 H -0.46 0.31 -0.43 -0.55 8.37 7.24 1nd5A1 LEU 162 HA -0.50 0.08 0.53 -0.75 4.35 3.70 1nd5A1 LEU 162 HB2 -1.27 0.11 0.12 -0.04 1.64 0.56 1nd5A1 LEU 162 HB3 -2.69 -0.08 -0.05 -0.04 1.64 -1.22 1nd5A1 LEU 162 HG -0.45 0.07 -0.07 -0.04 1.64 1.15 1nd5A1 LEU 162 HD13 -0.39 -0.03 -0.08 -0.04 0.93 0.39 1nd5A1 LEU 162 HD23 -0.44 -0.02 -0.05 -0.04 0.89 0.34 1nd5A1 SER 163 H -0.60 0.71 0.16 -0.55 8.46 8.18 1nd5A1 SER 163 HA 0.01 0.03 0.51 -0.75 4.49 4.29 1nd5A1 SER 163 HB2 -0.12 -0.04 0.09 -0.04 3.95 3.84 1nd5A1 SER 163 HB3 -0.33 0.02 0.13 -0.04 3.93 3.71 1nd5A1 GLY 164 H -0.25 0.60 -0.08 -0.55 8.43 8.15 1nd5A1 GLY 164 HA2 -0.09 0.08 0.24 -0.51 4.01 3.73 1nd5A1 GLY 164 HA3 0.03 0.06 0.74 -0.51 4.01 4.33 1nd5A1 LEU 165 H -0.16 0.07 -0.10 -0.55 8.37 7.63 1nd5A1 LEU 165 HA -0.01 0.13 0.88 -0.75 4.35 4.59 1nd5A1 LEU 165 HB2 0.05 0.01 -0.10 -0.04 1.64 1.56 1nd5A1 LEU 165 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 1nd5A1 LEU 165 HG 0.04 0.06 -0.04 -0.04 1.64 1.66 1nd5A1 LEU 165 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 1nd5A1 LEU 165 HD23 0.03 -0.02 -0.28 -0.04 0.89 0.57 1nd5A1 HIS 166 H 0.06 0.15 0.08 -0.55 8.41 8.16 1nd5A1 HIS 166 HA -0.04 0.17 0.69 -0.75 4.63 4.70 1nd5A1 HIS 166 HB2 -0.00 0.00 0.02 -0.04 3.26 3.24 1nd5A1 HIS 166 HB3 -0.01 -0.09 0.08 -0.04 3.20 3.13 1nd5A1 HIS 166 HD2 -0.01 0.05 -0.09 -0.04 6.97 6.87 1nd5A1 HIS 166 HE1 -0.06 -0.01 -0.16 -0.04 7.75 7.48 1nd5A1 GLY 167 H 0.12 0.10 0.08 -0.55 8.43 8.18 1nd5A1 GLY 167 HA2 0.06 0.01 0.34 -0.51 4.01 3.91 1nd5A1 GLY 167 HA3 0.07 0.17 0.75 -0.51 4.01 4.48 1nd5A1 GLN 168 H 0.06 0.15 0.06 -0.55 8.47 8.19 1nd5A1 GLN 168 HA 0.05 0.27 0.79 -0.75 4.36 4.72 1nd5A1 GLN 168 HB2 0.07 -0.00 0.09 -0.04 2.15 2.27 1nd5A1 GLN 168 HB3 0.09 0.02 0.20 -0.04 2.02 2.28 1nd5A1 GLN 168 HG2 0.05 0.03 -0.03 -0.04 2.40 2.42 1nd5A1 GLN 168 HG3 0.05 -0.04 -0.12 -0.04 2.39 2.24 1nd5A1 GLN 168 HE21 0.09 0.03 0.01 -0.04 6.97 7.06 1nd5A1 GLN 168 HE22 0.09 -0.01 0.03 -0.04 7.69 7.76 1nd5A1 ASP 169 H 0.07 0.17 -0.35 -0.55 8.40 7.75 1nd5A1 ASP 169 HA 0.11 0.15 0.66 -0.75 4.63 4.80 1nd5A1 ASP 169 HB2 0.08 0.07 0.03 -0.04 2.71 2.86 1nd5A1 ASP 169 HB3 0.10 0.05 0.06 -0.04 2.70 2.87 1nd5A1 LEU 170 H 0.17 0.24 0.15 -0.55 8.37 8.39 1nd5A1 LEU 170 HA 0.11 0.12 0.32 -0.75 4.35 4.15 1nd5A1 LEU 170 HB2 0.21 -0.01 0.13 -0.04 1.64 1.94 1nd5A1 LEU 170 HB3 0.15 0.04 -0.04 -0.04 1.64 1.75 1nd5A1 LEU 170 HG 0.26 0.06 0.04 -0.04 1.64 1.96 1nd5A1 LEU 170 HD13 0.25 0.02 -0.13 -0.04 0.93 1.04 1nd5A1 LEU 170 HD23 0.01 0.02 -0.07 -0.04 0.89 0.80 1nd5A1 PHE 171 H 0.31 0.18 -0.03 -0.55 8.34 8.25 1nd5A1 PHE 171 HA 0.31 0.05 0.35 -0.75 4.62 4.57 1nd5A1 PHE 171 HB2 0.11 0.10 0.07 -0.04 3.15 3.39 1nd5A1 PHE 171 HB3 0.06 -0.00 0.01 -0.04 3.06 3.09 1nd5A1 PHE 171 HD2 0.02 0.03 -0.17 -0.04 7.28 7.11 1nd5A1 PHE 171 HE2 -0.22 0.03 -0.05 -0.04 7.38 7.10 1nd5A1 PHE 171 HZ -0.19 0.03 -0.03 -0.04 7.32 7.08 1nd5A1 GLY 172 H 0.22 0.10 -0.53 -0.55 8.43 7.67 1nd5A1 GLY 172 HA2 0.06 0.03 0.34 -0.51 4.01 3.92 1nd5A1 GLY 172 HA3 0.11 0.12 0.17 -0.51 4.01 3.89 1nd5A1 ILE 173 H 0.09 0.37 -0.24 -0.55 8.25 7.92 1nd5A1 ILE 173 HA 0.06 0.08 0.34 -0.75 4.18 3.90 1nd5A1 ILE 173 HB 0.09 0.09 0.05 -0.04 1.89 2.07 1nd5A1 ILE 173 HG12 0.02 0.02 -0.09 -0.04 1.49 1.40 1nd5A1 ILE 173 HG13 0.06 0.28 0.02 -0.04 1.21 1.54 1nd5A1 ILE 173 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 1nd5A1 ILE 173 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.71 1nd5A1 TRP 174 H 0.19 0.49 -0.18 -0.55 7.97 7.92 1nd5A1 TRP 174 HA 0.06 -0.02 0.44 -0.75 4.62 4.35 1nd5A1 TRP 174 HB2 -0.07 0.01 0.06 -0.04 3.23 3.19 1nd5A1 TRP 174 HB3 -0.21 0.01 0.17 -0.04 3.23 3.16 1nd5A1 TRP 174 HD1 0.16 -0.12 -0.08 -0.04 7.22 7.14 1nd5A1 TRP 174 HE1 0.04 0.01 -0.09 -0.04 10.20 10.12 1nd5A1 TRP 174 HE3 0.03 -0.03 -0.06 -0.04 7.59 7.49 1nd5A1 TRP 174 HZ2 0.02 -0.02 -0.06 -0.04 7.44 7.34 1nd5A1 TRP 174 HZ3 0.07 0.04 -0.10 -0.04 7.13 7.10 1nd5A1 TRP 174 HH2 0.04 -0.03 -0.08 -0.04 7.19 7.08 1nd5A1 SER 175 H -0.56 0.56 0.08 -0.55 8.46 7.99 1nd5A1 SER 175 HA -0.60 -0.02 0.37 -0.75 4.49 3.49 1nd5A1 SER 175 HB2 -0.49 -0.02 -0.03 -0.04 3.95 3.37 1nd5A1 SER 175 HB3 -1.44 -0.04 0.09 -0.04 3.93 2.50 1nd5A1 LYS 176 H -0.15 0.30 -0.10 -0.55 8.42 7.92 1nd5A1 LYS 176 HA -0.01 0.01 0.20 -0.75 4.32 3.76 1nd5A1 LYS 176 HB2 0.04 0.32 0.05 -0.04 1.87 2.25 1nd5A1 LYS 176 HB3 0.10 0.02 -0.07 -0.04 1.79 1.80 1nd5A1 LYS 176 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1nd5A1 LYS 176 HG3 -0.01 -0.09 0.02 -0.04 1.46 1.33 1nd5A1 LYS 176 HD2 0.07 -0.04 -0.00 -0.04 1.69 1.68 1nd5A1 LYS 176 HD3 0.08 0.07 0.02 -0.04 1.68 1.80 1nd5A1 LYS 176 HE2 0.07 -0.00 0.00 -0.04 2.99 3.02 1nd5A1 LYS 176 HE3 0.10 -0.05 -0.02 -0.04 2.99 2.98 1nd5A1 VAL 177 H 0.09 0.22 -0.55 -0.55 8.24 7.46 1nd5A1 VAL 177 HA 0.21 0.13 1.03 -0.75 4.13 4.74 1nd5A1 VAL 177 HB 0.09 0.11 0.19 -0.04 2.12 2.46 1nd5A1 VAL 177 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 1nd5A1 VAL 177 HG23 0.05 0.01 -0.24 -0.04 0.95 0.73 1nd5A1 TYR 178 H 0.26 0.89 0.36 -0.55 8.29 9.24 1nd5A1 TYR 178 HA 0.12 0.00 0.41 -0.75 4.56 4.34 1nd5A1 TYR 178 HB2 0.10 -0.02 -0.01 -0.04 3.06 3.08 1nd5A1 TYR 178 HB3 0.23 -0.02 0.21 -0.04 2.98 3.36 1nd5A1 TYR 178 HD2 0.17 -0.01 -0.07 -0.04 7.15 7.20 1nd5A1 TYR 178 HE2 -0.06 0.03 -0.04 -0.04 6.85 6.74 1nd5A1 ASP 179 H 0.30 0.77 0.10 -0.55 8.40 9.02 1nd5A1 ASP 179 HA 0.02 -0.06 0.33 -0.75 4.63 4.17 1nd5A1 ASP 179 HB2 0.12 0.02 0.07 -0.04 2.71 2.88 1nd5A1 ASP 179 HB3 -0.05 0.28 0.15 -0.04 2.70 3.05 1nd5A1 PRO 180 HA -0.01 -0.02 0.50 -0.51 4.44 4.41 1nd5A1 PRO 180 HB2 0.32 0.01 0.11 -0.04 2.28 2.68 1nd5A1 PRO 180 HB3 0.07 0.02 0.21 -0.04 2.02 2.28 1nd5A1 PRO 180 HG2 0.15 0.20 -0.54 -0.04 2.03 1.81 1nd5A1 PRO 180 HG3 -0.06 0.16 -0.02 -0.04 2.03 2.07 1nd5A1 PRO 180 HD2 0.11 0.01 -0.93 -0.04 3.68 2.82 1nd5A1 PRO 180 HD3 0.02 0.44 -0.03 -0.04 3.65 4.04 1nd5A1 LEU 181 H 0.14 0.56 -0.05 -0.55 8.37 8.47 1nd5A1 LEU 181 HA 0.13 -0.02 0.39 -0.75 4.35 4.10 1nd5A1 LEU 181 HB2 -0.02 0.24 0.21 -0.04 1.64 2.03 1nd5A1 LEU 181 HB3 -0.05 -0.05 0.00 -0.04 1.64 1.50 1nd5A1 LEU 181 HG 0.14 -0.01 0.10 -0.04 1.64 1.82 1nd5A1 LEU 181 HD13 -0.38 -0.01 -0.02 -0.04 0.93 0.48 1nd5A1 LEU 181 HD23 -0.14 -0.01 0.07 -0.04 0.89 0.76 1nd5A1 TYR 182 H -0.07 0.59 -0.24 -0.55 8.29 8.02 1nd5A1 TYR 182 HA -0.10 -0.00 0.39 -0.75 4.56 4.10 1nd5A1 TYR 182 HB2 -0.76 0.04 0.06 -0.04 3.06 2.36 1nd5A1 TYR 182 HB3 -0.20 0.10 0.16 -0.04 2.98 3.00 1nd5A1 TYR 182 HD2 0.00 0.01 -0.09 -0.04 7.15 7.04 1nd5A1 TYR 182 HE2 0.09 -0.02 -0.03 -0.04 6.85 6.85 1nd5A1 CYS 183 H 0.17 0.63 0.06 -0.55 8.50 8.82 1nd5A1 CYS 183 HA 0.21 -0.04 0.45 -0.75 4.58 4.45 1nd5A1 CYS 183 HB2 0.09 0.07 0.17 -0.04 2.97 3.26 1nd5A1 CYS 183 HB3 0.06 0.03 0.12 -0.04 2.97 3.14 1nd5A1 GLU 184 H 0.30 0.57 -0.12 -0.55 8.60 8.81 1nd5A1 GLU 184 HA 0.90 0.00 0.32 -0.75 4.29 4.76 1nd5A1 GLU 184 HB2 0.20 0.11 0.04 -0.04 2.09 2.40 1nd5A1 GLU 184 HB3 0.29 -0.06 -0.02 -0.04 1.99 2.16 1nd5A1 GLU 184 HG2 0.64 -0.09 0.02 -0.04 2.34 2.87 1nd5A1 GLU 184 HG3 0.29 0.77 0.15 -0.04 2.34 3.50 1nd5A1 SER 185 H 0.06 0.49 -0.32 -0.55 8.46 8.14 1nd5A1 SER 185 HA -0.00 -0.01 0.39 -0.75 4.49 4.12 1nd5A1 SER 185 HB2 -0.08 0.10 0.19 -0.04 3.95 4.11 1nd5A1 SER 185 HB3 -0.31 0.29 0.31 -0.04 3.93 4.18 1nd5A1 VAL 186 H -0.18 0.52 0.01 -0.55 8.24 8.04 1nd5A1 VAL 186 HA -0.18 -0.02 0.42 -0.75 4.13 3.59 1nd5A1 VAL 186 HB -0.11 0.14 0.22 -0.04 2.12 2.33 1nd5A1 VAL 186 HG13 -0.38 -0.04 -0.11 -0.04 0.97 0.41 1nd5A1 VAL 186 HG23 -0.27 0.01 0.06 -0.04 0.95 0.71 1nd5A1 HIS 187 H 0.16 0.57 -0.13 -0.55 8.41 8.46 1nd5A1 HIS 187 HA -0.05 0.04 0.59 -0.75 4.63 4.45 1nd5A1 HIS 187 HB2 0.23 0.07 0.11 -0.04 3.26 3.63 1nd5A1 HIS 187 HB3 -0.17 -0.04 0.18 -0.04 3.20 3.12 1nd5A1 HIS 187 HD2 0.38 0.18 0.02 -0.04 6.97 7.51 1nd5A1 HIS 187 HE1 0.06 -0.23 -0.04 -0.04 7.75 7.50 1nd5A1 ASN 188 H -0.08 0.40 -0.92 -0.55 8.53 7.38 1nd5A1 ASN 188 HA -0.04 0.12 0.35 -0.75 4.76 4.43 1nd5A1 ASN 188 HB2 -0.13 -0.02 -0.05 -0.04 2.88 2.64 1nd5A1 ASN 188 HB3 -0.08 -0.08 0.15 -0.04 2.79 2.74 1nd5A1 ASN 188 HD21 -0.07 -0.04 0.06 -0.04 7.03 6.94 1nd5A1 ASN 188 HD22 -0.08 -0.06 -0.04 -0.04 7.74 7.52 1nd5A1 PHE 189 H 0.12 0.57 -0.09 -0.55 8.34 8.39 1nd5A1 PHE 189 HA -0.08 0.09 0.73 -0.75 4.62 4.61 1nd5A1 PHE 189 HB2 -0.00 0.01 0.01 -0.04 3.15 3.13 1nd5A1 PHE 189 HB3 -0.07 -0.03 -0.12 -0.04 3.06 2.80 1nd5A1 PHE 189 HD2 -0.13 -0.07 0.06 -0.04 7.28 7.09 1nd5A1 PHE 189 HE2 -1.53 -0.06 0.02 -0.04 7.38 5.77 1nd5A1 PHE 189 HZ -0.79 0.11 0.09 -0.04 7.32 6.68 1nd5A1 THR 190 H 0.14 0.11 0.10 -0.55 8.28 8.09 1nd5A1 THR 190 HA 0.03 0.06 0.50 -0.75 4.39 4.22 1nd5A1 THR 190 HB 0.03 -0.04 0.17 -0.04 4.32 4.44 1nd5A1 THR 190 HG23 0.00 0.00 -0.14 -0.04 1.22 1.04 1nd5A1 LEU 191 H -0.01 0.14 0.18 -0.55 8.37 8.14 1nd5A1 LEU 191 HA -0.03 0.09 0.45 -0.75 4.35 4.10 1nd5A1 LEU 191 HB2 -0.08 -0.02 0.06 -0.04 1.64 1.56 1nd5A1 LEU 191 HB3 -0.17 -0.01 0.08 -0.04 1.64 1.51 1nd5A1 LEU 191 HG 0.00 0.15 0.03 -0.04 1.64 1.79 1nd5A1 LEU 191 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.85 1nd5A1 LEU 191 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1nd5A1 PRO 192 HA -0.06 0.07 0.44 -0.51 4.44 4.38 1nd5A1 PRO 192 HB2 -0.69 -0.10 0.00 -0.04 2.28 1.45 1nd5A1 PRO 192 HB3 0.02 0.13 0.11 -0.04 2.02 2.24 1nd5A1 PRO 192 HG2 -1.10 -0.09 0.07 -0.04 2.03 0.88 1nd5A1 PRO 192 HG3 -0.33 0.09 0.06 -0.04 2.03 1.81 1nd5A1 PRO 192 HD2 -0.17 0.10 0.23 -0.04 3.68 3.80 1nd5A1 PRO 192 HD3 -0.03 0.17 0.18 -0.04 3.65 3.94 1nd5A1 SER 193 H 0.02 0.16 0.16 -0.55 8.46 8.24 1nd5A1 SER 193 HA -0.01 0.13 0.30 -0.75 4.49 4.15 1nd5A1 SER 193 HB2 0.14 -0.03 0.11 -0.04 3.95 4.13 1nd5A1 SER 193 HB3 0.08 0.01 0.02 -0.04 3.93 4.00 1nd5A1 TRP 194 H 0.09 0.06 -0.35 -0.55 7.97 7.23 1nd5A1 TRP 194 HA 0.04 0.09 0.47 -0.75 4.62 4.46 1nd5A1 TRP 194 HB2 0.02 -0.02 0.06 -0.04 3.23 3.25 1nd5A1 TRP 194 HB3 0.02 0.01 0.03 -0.04 3.23 3.25 1nd5A1 TRP 194 HD1 0.03 -0.04 -0.02 -0.04 7.22 7.15 1nd5A1 TRP 194 HE1 0.08 0.10 -0.06 -0.04 10.20 10.29 1nd5A1 TRP 194 HE3 -0.01 -0.06 -0.26 -0.04 7.59 7.22 1nd5A1 TRP 194 HZ2 -0.28 0.06 -0.13 -0.04 7.44 7.04 1nd5A1 TRP 194 HZ3 -0.13 -0.02 -0.10 -0.04 7.13 6.85 1nd5A1 TRP 194 HH2 -0.66 0.00 -0.04 -0.04 7.19 6.45 1nd5A1 ALA 195 H -0.57 0.63 -0.40 -0.55 8.40 7.51 1nd5A1 ALA 195 HA -0.25 0.02 0.40 -0.75 4.34 3.75 1nd5A1 ALA 195 HB3 -0.48 0.02 0.08 -0.04 1.41 0.98 1nd5A1 THR 196 H 0.09 0.64 -0.27 -0.55 8.28 8.19 1nd5A1 THR 196 HA 0.01 0.17 0.44 -0.75 4.39 4.25 1nd5A1 THR 196 HB 0.05 -0.09 0.10 -0.04 4.32 4.34 1nd5A1 THR 196 HG23 0.08 0.04 0.01 -0.04 1.22 1.31 1nd5A1 GLU 197 H 0.03 0.19 0.16 -0.55 8.60 8.42 1nd5A1 GLU 197 HA 0.04 0.11 0.36 -0.75 4.29 4.04 1nd5A1 GLU 197 HB2 0.02 0.04 0.20 -0.04 2.09 2.30 1nd5A1 GLU 197 HB3 0.02 -0.04 0.11 -0.04 1.99 2.05 1nd5A1 GLU 197 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 1nd5A1 GLU 197 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 1nd5A1 ASP 198 H 0.03 0.10 -0.10 -0.55 8.40 7.89 1nd5A1 ASP 198 HA 0.01 0.09 0.40 -0.75 4.63 4.37 1nd5A1 ASP 198 HB2 0.00 0.03 0.10 -0.04 2.71 2.80 1nd5A1 ASP 198 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1nd5A1 THR 199 H 0.09 0.15 -0.16 -0.55 8.28 7.82 1nd5A1 THR 199 HA 0.00 0.02 0.40 -0.75 4.39 4.06 1nd5A1 THR 199 HB 0.44 -0.00 -0.01 -0.04 4.32 4.71 1nd5A1 THR 199 HG23 0.44 -0.01 0.06 -0.04 1.22 1.67 1nd5A1 MET 200 H 0.10 0.56 -0.27 -0.55 8.47 8.31 1nd5A1 MET 200 HA 0.21 0.01 0.41 -0.75 4.52 4.39 1nd5A1 MET 200 HB2 0.09 0.22 0.11 -0.04 2.15 2.53 1nd5A1 MET 200 HB3 0.18 -0.06 -0.03 -0.04 2.03 2.08 1nd5A1 MET 200 HG2 0.04 0.05 -0.18 -0.04 2.63 2.51 1nd5A1 MET 200 HG3 0.04 0.03 -0.09 -0.04 2.56 2.50 1nd5A1 MET 200 HE3 0.05 0.01 -0.08 -0.04 2.10 2.03 1nd5A1 THR 201 H 0.06 0.44 -0.18 -0.55 8.28 8.05 1nd5A1 THR 201 HA 0.03 -0.01 0.37 -0.75 4.39 4.03 1nd5A1 THR 201 HB -0.02 0.24 0.22 -0.04 4.32 4.72 1nd5A1 THR 201 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.06 1nd5A1 LYS 202 H -0.06 0.43 -0.16 -0.55 8.42 8.07 1nd5A1 LYS 202 HA -0.04 0.06 0.53 -0.75 4.32 4.13 1nd5A1 LYS 202 HB2 -0.75 0.07 0.05 -0.04 1.87 1.20 1nd5A1 LYS 202 HB3 -0.36 -0.02 0.09 -0.04 1.79 1.46 1nd5A1 LYS 202 HG2 -0.20 -0.01 -0.00 -0.04 1.46 1.21 1nd5A1 LYS 202 HG3 -0.26 0.29 0.07 -0.04 1.46 1.52 1nd5A1 LYS 202 HD2 -0.37 -0.05 -0.08 -0.04 1.69 1.15 1nd5A1 LYS 202 HD3 -1.59 -0.02 -0.00 -0.04 1.68 0.03 1nd5A1 LYS 202 HE2 -0.36 -0.04 0.03 -0.04 2.99 2.59 1nd5A1 LYS 202 HE3 -0.37 0.02 0.05 -0.04 2.99 2.64 1nd5A1 LEU 203 H 0.11 0.42 -0.37 -0.55 8.37 7.98 1nd5A1 LEU 203 HA 0.14 0.02 0.47 -0.75 4.35 4.22 1nd5A1 LEU 203 HB2 0.36 0.27 0.33 -0.04 1.64 2.56 1nd5A1 LEU 203 HB3 0.50 -0.11 0.03 -0.04 1.64 2.01 1nd5A1 LEU 203 HG 0.38 0.23 -0.00 -0.04 1.64 2.21 1nd5A1 LEU 203 HD13 0.24 -0.02 -0.08 -0.04 0.93 1.03 1nd5A1 LEU 203 HD23 0.24 -0.03 -0.05 -0.04 0.89 1.02 1nd5A1 ARG 204 H -0.05 0.75 0.12 -0.55 8.46 8.72 1nd5A1 ARG 204 HA -1.47 -0.03 0.36 -0.75 4.34 2.45 1nd5A1 ARG 204 HB2 -0.18 0.02 0.09 -0.04 1.90 1.80 1nd5A1 ARG 204 HB3 -0.14 0.11 0.12 -0.04 1.80 1.85 1nd5A1 ARG 204 HG2 -0.27 0.01 -0.25 -0.04 1.67 1.12 1nd5A1 ARG 204 HG3 -0.43 -0.06 0.02 -0.04 1.67 1.16 1nd5A1 ARG 204 HD2 -0.09 -0.00 -0.02 -0.04 3.22 3.06 1nd5A1 ARG 204 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 1nd5A1 GLU 205 H -0.18 0.41 -0.45 -0.55 8.60 7.84 1nd5A1 GLU 205 HA -0.19 0.02 0.41 -0.75 4.29 3.79 1nd5A1 GLU 205 HB2 -0.10 0.06 0.16 -0.04 2.09 2.17 1nd5A1 GLU 205 HB3 -0.07 -0.02 -0.01 -0.04 1.99 1.85 1nd5A1 GLU 205 HG2 -0.06 -0.06 0.04 -0.04 2.34 2.21 1nd5A1 GLU 205 HG3 -0.06 0.25 0.14 -0.04 2.34 2.63 1nd5A1 LEU 206 H -0.25 0.50 -0.23 -0.55 8.37 7.84 1nd5A1 LEU 206 HA -0.34 0.02 0.40 -0.75 4.35 3.67 1nd5A1 LEU 206 HB2 -0.12 0.14 0.20 -0.04 1.64 1.81 1nd5A1 LEU 206 HB3 -0.12 -0.12 -0.02 -0.04 1.64 1.33 1nd5A1 LEU 206 HG -0.49 0.24 0.10 -0.04 1.64 1.45 1nd5A1 LEU 206 HD13 0.07 -0.04 -0.07 -0.04 0.93 0.86 1nd5A1 LEU 206 HD23 -0.59 -0.02 -0.02 -0.04 0.89 0.21 1nd5A1 SER 207 H -0.34 0.69 -0.16 -0.55 8.46 8.10 1nd5A1 SER 207 HA -0.30 -0.07 0.33 -0.75 4.49 3.69 1nd5A1 SER 207 HB2 -0.81 0.20 0.15 -0.04 3.95 3.44 1nd5A1 SER 207 HB3 -1.36 -0.09 -0.01 -0.04 3.93 2.44 1nd5A1 GLU 208 H -0.42 0.69 -0.14 -0.55 8.60 8.19 1nd5A1 GLU 208 HA -0.35 -0.05 0.41 -0.75 4.29 3.55 1nd5A1 GLU 208 HB2 -0.20 0.21 0.23 -0.04 2.09 2.29 1nd5A1 GLU 208 HB3 -0.16 0.08 0.09 -0.04 1.99 1.95 1nd5A1 GLU 208 HG2 -0.25 -0.17 0.13 -0.04 2.34 2.01 1nd5A1 GLU 208 HG3 -0.35 0.34 0.16 -0.04 2.34 2.45 1nd5A1 LEU 209 H -0.18 0.58 -0.14 -0.55 8.37 8.08 1nd5A1 LEU 209 HA -0.02 -0.02 0.33 -0.75 4.35 3.88 1nd5A1 LEU 209 HB2 -0.10 0.05 0.10 -0.04 1.64 1.64 1nd5A1 LEU 209 HB3 -0.12 0.17 0.14 -0.04 1.64 1.80 1nd5A1 LEU 209 HG 0.08 -0.04 -0.19 -0.04 1.64 1.45 1nd5A1 LEU 209 HD13 0.02 -0.02 0.05 -0.04 0.93 0.93 1nd5A1 LEU 209 HD23 -0.26 -0.00 -0.08 -0.04 0.89 0.51 1nd5A1 SER 210 H -0.11 0.46 -0.41 -0.55 8.46 7.85 1nd5A1 SER 210 HA 0.14 -0.00 0.39 -0.75 4.49 4.26 1nd5A1 SER 210 HB2 0.13 -0.05 -0.06 -0.04 3.95 3.93 1nd5A1 SER 210 HB3 0.01 0.21 0.10 -0.04 3.93 4.20 1nd5A1 LEU 211 H -0.25 0.56 -0.02 -0.55 8.37 8.11 1nd5A1 LEU 211 HA 0.03 0.02 0.45 -0.75 4.35 4.10 1nd5A1 LEU 211 HB2 -0.54 -0.03 0.06 -0.04 1.64 1.09 1nd5A1 LEU 211 HB3 -0.15 0.15 0.09 -0.04 1.64 1.68 1nd5A1 LEU 211 HG -0.03 0.01 -0.20 -0.04 1.64 1.38 1nd5A1 LEU 211 HD13 0.16 -0.02 -0.05 -0.04 0.93 0.99 1nd5A1 LEU 211 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.78 1nd5A1 LEU 212 H -0.00 0.67 -0.11 -0.55 8.37 8.38 1nd5A1 LEU 212 HA 0.13 -0.01 0.36 -0.75 4.35 4.07 1nd5A1 LEU 212 HB2 0.08 0.16 0.03 -0.04 1.64 1.86 1nd5A1 LEU 212 HB3 0.08 0.08 0.03 -0.04 1.64 1.78 1nd5A1 LEU 212 HG 0.08 0.03 -0.05 -0.04 1.64 1.65 1nd5A1 LEU 212 HD13 0.11 -0.03 -0.10 -0.04 0.93 0.87 1nd5A1 LEU 212 HD23 0.28 0.00 -0.02 -0.04 0.89 1.11 1nd5A1 SER 213 H 0.09 0.71 -0.14 -0.55 8.46 8.57 1nd5A1 SER 213 HA 0.09 0.04 0.27 -0.75 4.49 4.14 1nd5A1 SER 213 HB2 -0.09 -0.04 0.03 -0.04 3.95 3.81 1nd5A1 SER 213 HB3 0.36 -0.05 0.07 -0.04 3.93 4.27 1nd5A1 LEU 214 H -0.03 0.18 -0.89 -0.55 8.37 7.08 1nd5A1 LEU 214 HA -0.07 0.01 0.44 -0.75 4.35 3.97 1nd5A1 LEU 214 HB2 -0.10 0.14 0.20 -0.04 1.64 1.83 1nd5A1 LEU 214 HB3 -0.64 0.05 0.04 -0.04 1.64 1.04 1nd5A1 LEU 214 HG -0.04 -0.07 0.02 -0.04 1.64 1.51 1nd5A1 LEU 214 HD13 -0.37 -0.03 -0.02 -0.04 0.93 0.47 1nd5A1 LEU 214 HD23 0.06 -0.00 0.03 -0.04 0.89 0.94 1nd5A1 TYR 215 H 0.03 0.20 -0.16 -0.55 8.29 7.81 1nd5A1 TYR 215 HA 0.13 0.17 0.92 -0.75 4.56 5.03 1nd5A1 TYR 215 HB2 -0.05 -0.01 0.11 -0.04 3.06 3.06 1nd5A1 TYR 215 HB3 -0.01 -0.03 -0.03 -0.04 2.98 2.87 1nd5A1 TYR 215 HD2 -0.04 0.07 -0.10 -0.04 7.15 7.04 1nd5A1 TYR 215 HE2 -0.09 -0.08 -0.10 -0.04 6.85 6.53 1nd5A1 GLY 216 H 0.14 0.47 0.16 -0.55 8.43 8.65 1nd5A1 GLY 216 HA2 0.08 0.12 0.73 -0.51 4.01 4.44 1nd5A1 GLY 216 HA3 0.10 -0.09 0.35 -0.51 4.01 3.86 1nd5A1 ILE 217 H 0.08 0.11 0.03 -0.55 8.25 7.92 1nd5A1 ILE 217 HA 0.09 0.00 0.35 -0.75 4.18 3.86 1nd5A1 ILE 217 HB 0.12 0.34 0.20 -0.04 1.89 2.50 1nd5A1 ILE 217 HG12 0.11 -0.02 -0.09 -0.04 1.49 1.45 1nd5A1 ILE 217 HG13 0.12 -0.02 -0.53 -0.04 1.21 0.75 1nd5A1 ILE 217 HG23 0.19 -0.01 -0.17 -0.04 0.93 0.89 1nd5A1 ILE 217 HD13 0.23 -0.00 -0.11 -0.04 0.88 0.96 1nd5A1 HIS 218 H 0.13 0.79 0.19 -0.55 8.41 8.98 1nd5A1 HIS 218 HA 0.01 0.03 0.88 -0.75 4.63 4.81 1nd5A1 HIS 218 HB2 -0.00 -0.06 0.09 -0.04 3.26 3.25 1nd5A1 HIS 218 HB3 -0.04 0.16 0.21 -0.04 3.20 3.49 1nd5A1 HIS 218 HD2 -0.07 0.16 -0.00 -0.04 6.97 7.01 1nd5A1 HIS 218 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1nd5A1 LYS 219 H -0.23 0.14 0.09 -0.55 8.42 7.87 1nd5A1 LYS 219 HA -0.15 -0.01 0.31 -0.75 4.32 3.71 1nd5A1 LYS 219 HB2 -0.30 0.22 -0.10 -0.04 1.87 1.65 1nd5A1 LYS 219 HB3 -0.16 -0.08 0.18 -0.04 1.79 1.69 1nd5A1 LYS 219 HG2 -0.30 0.01 0.05 -0.04 1.46 1.17 1nd5A1 LYS 219 HG3 -1.25 -0.07 -0.09 -0.04 1.46 0.02 1nd5A1 LYS 219 HD2 -0.24 0.06 -0.05 -0.04 1.69 1.42 1nd5A1 LYS 219 HD3 -0.14 0.01 0.00 -0.04 1.68 1.51 1nd5A1 LYS 219 HE2 -0.07 -0.00 -0.00 -0.04 2.99 2.87 1nd5A1 LYS 219 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1nd5A1 GLN 220 H -0.02 0.05 -0.37 -0.55 8.47 7.59 1nd5A1 GLN 220 HA 0.05 0.45 0.38 -0.75 4.36 4.48 1nd5A1 GLN 220 HB2 0.04 -0.13 -0.00 -0.04 2.15 2.01 1nd5A1 GLN 220 HB3 0.01 -0.07 0.05 -0.04 2.02 1.98 1nd5A1 GLN 220 HG2 0.02 0.09 -0.26 -0.04 2.40 2.21 1nd5A1 GLN 220 HG3 0.06 0.02 -0.16 -0.04 2.39 2.26 1nd5A1 GLN 220 HE21 0.03 -0.05 0.03 -0.04 6.97 6.94 1nd5A1 GLN 220 HE22 0.01 0.34 0.01 -0.04 7.69 8.00 1nd5A1 LYS 221 H -0.01 0.03 -0.16 -0.55 8.42 7.73 1nd5A1 LYS 221 HA -0.00 0.13 0.29 -0.75 4.32 3.99 1nd5A1 LYS 221 HB2 -0.01 -0.07 0.06 -0.04 1.87 1.81 1nd5A1 LYS 221 HB3 -0.01 -0.01 -0.05 -0.04 1.79 1.67 1nd5A1 LYS 221 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1nd5A1 LYS 221 HG3 -0.01 0.08 -0.06 -0.04 1.46 1.43 1nd5A1 LYS 221 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.64 1nd5A1 LYS 221 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1nd5A1 LYS 221 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1nd5A1 LYS 221 HE3 -0.02 0.05 -0.09 -0.04 2.99 2.89 1nd5A1 GLU 222 H -0.02 0.10 -0.30 -0.55 8.60 7.84 1nd5A1 GLU 222 HA 0.01 0.11 0.53 -0.75 4.29 4.19 1nd5A1 GLU 222 HB2 -0.03 -0.08 0.09 -0.04 2.09 2.03 1nd5A1 GLU 222 HB3 -0.03 0.11 0.14 -0.04 1.99 2.17 1nd5A1 GLU 222 HG2 0.01 0.01 -0.13 -0.04 2.34 2.19 1nd5A1 GLU 222 HG3 -0.01 0.00 0.03 -0.04 2.34 2.33 1nd5A1 LYS 223 H 0.04 0.57 0.08 -0.55 8.42 8.56 1nd5A1 LYS 223 HA 0.22 -0.05 0.44 -0.75 4.32 4.17 1nd5A1 LYS 223 HB2 0.14 0.27 0.21 -0.04 1.87 2.45 1nd5A1 LYS 223 HB3 0.37 -0.07 0.15 -0.04 1.79 2.21 1nd5A1 LYS 223 HG2 0.01 -0.13 0.06 -0.04 1.46 1.36 1nd5A1 LYS 223 HG3 0.02 -0.09 0.10 -0.04 1.46 1.45 1nd5A1 LYS 223 HD2 -0.02 -0.09 -0.04 -0.04 1.69 1.50 1nd5A1 LYS 223 HD3 0.04 0.11 -0.14 -0.04 1.68 1.65 1nd5A1 LYS 223 HE2 0.16 0.04 -0.06 -0.04 2.99 3.09 1nd5A1 LYS 223 HE3 -0.18 -0.17 -0.08 -0.04 2.99 2.51 1nd5A1 SER 224 H 0.06 0.41 -0.50 -0.55 8.46 7.88 1nd5A1 SER 224 HA 0.01 -0.10 0.44 -0.75 4.49 4.10 1nd5A1 SER 224 HB2 0.01 0.27 0.14 -0.04 3.95 4.33 1nd5A1 SER 224 HB3 -0.02 -0.10 0.09 -0.04 3.93 3.86 1nd5A1 ARG 225 H 0.06 0.39 -0.13 -0.55 8.46 8.23 1nd5A1 ARG 225 HA 0.08 0.60 0.59 -0.75 4.34 4.85 1nd5A1 ARG 225 HB2 0.06 0.07 0.11 -0.04 1.90 2.09 1nd5A1 ARG 225 HB3 0.07 -0.18 0.01 -0.04 1.80 1.66 1nd5A1 ARG 225 HG2 0.03 0.03 -0.11 -0.04 1.67 1.58 1nd5A1 ARG 225 HG3 0.03 0.10 0.21 -0.04 1.67 1.96 1nd5A1 ARG 225 HD2 0.01 0.08 0.05 -0.04 3.22 3.32 1nd5A1 ARG 225 HD3 0.02 -0.07 0.08 -0.04 3.22 3.21 1nd5A1 LEU 226 H 0.15 0.28 -0.37 -0.55 8.37 7.88 1nd5A1 LEU 226 HA 0.39 0.09 0.75 -0.75 4.35 4.81 1nd5A1 LEU 226 HB2 0.22 0.10 0.07 -0.04 1.64 1.99 1nd5A1 LEU 226 HB3 0.10 -0.11 0.11 -0.04 1.64 1.69 1nd5A1 LEU 226 HG 0.11 0.18 0.01 -0.04 1.64 1.90 1nd5A1 LEU 226 HD13 0.11 -0.03 -0.08 -0.04 0.93 0.88 1nd5A1 LEU 226 HD23 -0.11 0.01 -0.23 -0.04 0.89 0.52 1nd5A1 GLN 227 H 0.14 0.27 -0.24 -0.55 8.47 8.10 1nd5A1 GLN 227 HA 0.19 0.15 0.99 -0.75 4.36 4.93 1nd5A1 GLN 227 HB2 -0.05 0.13 0.26 -0.04 2.15 2.45 1nd5A1 GLN 227 HB3 -0.17 -0.12 0.23 -0.04 2.02 1.92 1nd5A1 GLN 227 HG2 -0.10 0.08 -0.09 -0.04 2.40 2.25 1nd5A1 GLN 227 HG3 0.10 0.06 0.05 -0.04 2.39 2.55 1nd5A1 GLN 227 HE21 -0.50 0.22 0.15 -0.04 6.97 6.80 1nd5A1 GLN 227 HE22 -1.80 0.02 -0.00 -0.04 7.69 5.87 1nd5A1 GLY 228 H -0.25 0.19 0.15 -0.55 8.43 7.97 1nd5A1 GLY 228 HA2 -0.15 -0.03 0.28 -0.51 4.01 3.59 1nd5A1 GLY 228 HA3 -0.21 0.19 0.18 -0.51 4.01 3.67 1nd5A1 GLY 229 H 0.00 0.47 -0.45 -0.55 8.43 7.90 1nd5A1 GLY 229 HA2 0.00 -0.05 0.29 -0.51 4.01 3.74 1nd5A1 GLY 229 HA3 0.04 0.41 0.31 -0.51 4.01 4.26 1nd5A1 VAL 230 H 0.08 0.70 -0.18 -0.55 8.24 8.29 1nd5A1 VAL 230 HA 0.02 0.06 0.48 -0.75 4.13 3.94 1nd5A1 VAL 230 HB 0.11 -0.02 0.02 -0.04 2.12 2.19 1nd5A1 VAL 230 HG13 -0.13 -0.01 -0.01 -0.04 0.97 0.78 1nd5A1 VAL 230 HG23 -0.02 0.05 0.01 -0.04 0.95 0.95 1nd5A1 LEU 231 H -0.00 0.25 -0.12 -0.55 8.37 7.95 1nd5A1 LEU 231 HA -0.05 0.01 0.39 -0.75 4.35 3.94 1nd5A1 LEU 231 HB2 -0.08 0.03 0.11 -0.04 1.64 1.66 1nd5A1 LEU 231 HB3 -0.07 0.07 0.04 -0.04 1.64 1.64 1nd5A1 LEU 231 HG -0.19 0.04 -0.07 -0.04 1.64 1.38 1nd5A1 LEU 231 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.70 1nd5A1 LEU 231 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.51 1nd5A1 VAL 232 H 0.00 0.59 -0.15 -0.55 8.24 8.13 1nd5A1 VAL 232 HA 0.09 -0.02 0.31 -0.75 4.13 3.76 1nd5A1 VAL 232 HB 0.02 0.23 0.10 -0.04 2.12 2.44 1nd5A1 VAL 232 HG13 0.08 0.00 -0.22 -0.04 0.97 0.79 1nd5A1 VAL 232 HG23 0.00 0.03 -0.13 -0.04 0.95 0.82 1nd5A1 ASN 233 H 0.03 0.57 -0.17 -0.55 8.53 8.42 1nd5A1 ASN 233 HA 0.05 -0.01 0.37 -0.75 4.76 4.42 1nd5A1 ASN 233 HB2 0.03 0.11 0.14 -0.04 2.88 3.12 1nd5A1 ASN 233 HB3 0.01 0.13 0.12 -0.04 2.79 3.01 1nd5A1 ASN 233 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.89 1nd5A1 ASN 233 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.70 1nd5A1 GLU 234 H 0.02 0.53 -0.24 -0.55 8.60 8.36 1nd5A1 GLU 234 HA -0.03 -0.03 0.38 -0.75 4.29 3.86 1nd5A1 GLU 234 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1nd5A1 GLU 234 HB3 -0.00 0.14 0.20 -0.04 1.99 2.28 1nd5A1 GLU 234 HG2 -0.00 -0.08 -0.08 -0.04 2.34 2.13 1nd5A1 GLU 234 HG3 0.23 0.03 -0.33 -0.04 2.34 2.23 1nd5A1 ILE 235 H 0.11 0.51 -0.37 -0.55 8.25 7.95 1nd5A1 ILE 235 HA 0.37 0.02 0.42 -0.75 4.18 4.23 1nd5A1 ILE 235 HB 0.18 0.18 0.16 -0.04 1.89 2.37 1nd5A1 ILE 235 HG12 0.30 -0.04 -0.07 -0.04 1.49 1.64 1nd5A1 ILE 235 HG13 0.15 0.04 -0.07 -0.04 1.21 1.29 1nd5A1 ILE 235 HG23 0.21 -0.02 -0.22 -0.04 0.93 0.86 1nd5A1 ILE 235 HD13 0.16 -0.03 -0.15 -0.04 0.88 0.82 1nd5A1 LEU 236 H 0.15 0.69 0.07 -0.55 8.37 8.73 1nd5A1 LEU 236 HA 0.14 -0.01 0.35 -0.75 4.35 4.07 1nd5A1 LEU 236 HB2 0.21 0.06 0.03 -0.04 1.64 1.89 1nd5A1 LEU 236 HB3 0.09 0.04 0.15 -0.04 1.64 1.88 1nd5A1 LEU 236 HG 0.07 -0.04 -0.21 -0.04 1.64 1.42 1nd5A1 LEU 236 HD13 0.23 -0.02 -0.05 -0.04 0.93 1.05 1nd5A1 LEU 236 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 1nd5A1 ASN 237 H 0.03 0.69 -0.07 -0.55 8.53 8.63 1nd5A1 ASN 237 HA -0.05 -0.05 0.31 -0.75 4.76 4.22 1nd5A1 ASN 237 HB2 -0.10 0.19 0.07 -0.04 2.88 3.00 1nd5A1 ASN 237 HB3 -0.13 -0.06 -0.07 -0.04 2.79 2.49 1nd5A1 ASN 237 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 1nd5A1 ASN 237 HD22 -0.06 -0.05 0.02 -0.04 7.74 7.61 1nd5A1 HIS 238 H 0.06 0.38 -0.47 -0.55 8.41 7.84 1nd5A1 HIS 238 HA -0.06 -0.03 0.44 -0.75 4.63 4.23 1nd5A1 HIS 238 HB2 0.26 0.22 0.18 -0.04 3.26 3.88 1nd5A1 HIS 238 HB3 0.19 -0.01 -0.06 -0.04 3.20 3.28 1nd5A1 HIS 238 HD2 0.30 0.00 -0.09 -0.04 6.97 7.14 1nd5A1 HIS 238 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62 1nd5A1 MET 239 H 0.13 0.53 -0.08 -0.55 8.47 8.51 1nd5A1 MET 239 HA -0.16 0.03 0.35 -0.75 4.52 4.00 1nd5A1 MET 239 HB2 0.02 0.07 0.11 -0.04 2.15 2.30 1nd5A1 MET 239 HB3 0.00 -0.09 -0.03 -0.04 2.03 1.87 1nd5A1 MET 239 HG2 0.45 -0.01 -0.09 -0.04 2.63 2.95 1nd5A1 MET 239 HG3 0.22 0.28 -0.01 -0.04 2.56 3.01 1nd5A1 MET 239 HE3 -0.19 -0.01 -0.18 -0.04 2.10 1.68 1nd5A1 LYS 240 H -0.09 0.64 -0.10 -0.55 8.42 8.31 1nd5A1 LYS 240 HA -0.18 -0.02 0.33 -0.75 4.32 3.70 1nd5A1 LYS 240 HB2 -0.12 0.08 0.06 -0.04 1.87 1.85 1nd5A1 LYS 240 HB3 -0.10 -0.07 0.01 -0.04 1.79 1.59 1nd5A1 LYS 240 HG2 -0.03 0.36 -0.16 -0.04 1.46 1.59 1nd5A1 LYS 240 HG3 -0.04 -0.06 -0.15 -0.04 1.46 1.17 1nd5A1 LYS 240 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.50 1nd5A1 LYS 240 HD3 0.03 -0.01 -0.11 -0.04 1.68 1.54 1nd5A1 LYS 240 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1nd5A1 LYS 240 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.87 1nd5A1 ARG 241 H -0.27 0.73 -0.16 -0.55 8.46 8.22 1nd5A1 ARG 241 HA -0.33 -0.07 0.42 -0.75 4.34 3.60 1nd5A1 ARG 241 HB2 -0.29 0.29 0.22 -0.04 1.90 2.07 1nd5A1 ARG 241 HB3 -1.06 0.05 0.05 -0.04 1.80 0.79 1nd5A1 ARG 241 HG2 -0.29 -0.07 0.04 -0.04 1.67 1.31 1nd5A1 ARG 241 HG3 -0.18 -0.05 0.04 -0.04 1.67 1.44 1nd5A1 ARG 241 HD2 0.23 0.01 -0.02 -0.04 3.22 3.40 1nd5A1 ARG 241 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 1nd5A1 ALA 242 H -0.69 0.63 -0.12 -0.55 8.40 7.68 1nd5A1 ALA 242 HA -0.67 0.01 0.35 -0.75 4.34 3.27 1nd5A1 ALA 242 HB3 -0.48 0.02 0.05 -0.04 1.41 0.95 1nd5A1 THR 243 H -0.42 0.32 -0.60 -0.55 8.28 7.03 1nd5A1 THR 243 HA -0.39 0.06 0.56 -0.75 4.39 3.87 1nd5A1 THR 243 HB -0.56 -0.13 0.03 -0.04 4.32 3.62 1nd5A1 THR 243 HG23 -1.12 0.07 -0.02 -0.04 1.22 0.11 1nd5A1 GLN 244 H -0.29 0.24 -0.14 -0.55 8.47 7.74 1nd5A1 GLN 244 HA -0.10 0.00 0.52 -0.75 4.36 4.03 1nd5A1 GLN 244 HB2 -0.21 0.07 0.26 -0.04 2.15 2.22 1nd5A1 GLN 244 HB3 -0.12 -0.10 -0.02 -0.04 2.02 1.74 1nd5A1 GLN 244 HG2 -0.15 0.12 -0.02 -0.04 2.40 2.32 1nd5A1 GLN 244 HG3 -0.10 -0.09 -0.02 -0.04 2.39 2.13 1nd5A1 GLN 244 HE21 -0.04 -0.05 -0.07 -0.04 6.97 6.78 1nd5A1 GLN 244 HE22 -0.09 0.02 -0.15 -0.04 7.69 7.43 1nd5A1 ILE 245 H -0.23 0.42 0.12 -0.55 8.25 8.01 1nd5A1 ILE 245 HA -0.05 0.04 0.55 -0.75 4.18 3.96 1nd5A1 ILE 245 HB 0.00 -0.07 0.01 -0.04 1.89 1.79 1nd5A1 ILE 245 HG12 0.31 -0.05 -0.25 -0.04 1.49 1.46 1nd5A1 ILE 245 HG13 0.09 0.06 -0.75 -0.04 1.21 0.57 1nd5A1 ILE 245 HG23 -0.16 0.04 0.02 -0.04 0.93 0.79 1nd5A1 ILE 245 HD13 0.03 0.07 -0.32 -0.04 0.88 0.62 1nd5A1 PRO 246 HA -0.03 0.14 0.39 -0.51 4.44 4.43 1nd5A1 PRO 246 HB2 -0.02 0.00 0.07 -0.04 2.28 2.28 1nd5A1 PRO 246 HB3 -0.03 0.02 0.11 -0.04 2.02 2.09 1nd5A1 PRO 246 HG2 -0.01 -0.16 0.13 -0.04 2.03 1.94 1nd5A1 PRO 246 HG3 -0.02 0.01 0.10 -0.04 2.03 2.08 1nd5A1 PRO 246 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 1nd5A1 PRO 246 HD3 -0.03 0.17 0.20 -0.04 3.65 3.96 1nd5A1 SER 247 H -0.01 0.06 -0.01 -0.55 8.46 7.96 1nd5A1 SER 247 HA -0.01 0.19 0.71 -0.75 4.49 4.63 1nd5A1 SER 247 HB2 -0.05 0.03 0.06 -0.04 3.95 3.95 1nd5A1 SER 247 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.88 1nd5A1 TYR 248 H 0.09 0.38 -0.02 -0.55 8.29 8.19 1nd5A1 TYR 248 HA -0.07 0.05 0.67 -0.75 4.56 4.45 1nd5A1 TYR 248 HB2 -0.10 0.11 -0.18 -0.04 3.06 2.84 1nd5A1 TYR 248 HB3 -0.11 0.15 -0.02 -0.04 2.98 2.97 1nd5A1 TYR 248 HD2 -0.23 0.13 -0.03 -0.04 7.15 6.98 1nd5A1 TYR 248 HE2 -0.24 -0.03 -0.01 -0.04 6.85 6.53 1nd5A1 LYS 249 H -1.22 0.01 0.09 -0.55 8.42 6.75 1nd5A1 LYS 249 HA -0.15 0.21 0.47 -0.75 4.32 4.10 1nd5A1 LYS 249 HB2 -0.70 -0.08 0.09 -0.04 1.87 1.13 1nd5A1 LYS 249 HB3 -0.07 -0.01 -0.15 -0.04 1.79 1.51 1nd5A1 LYS 249 HG2 -0.11 -0.09 -0.20 -0.04 1.46 1.03 1nd5A1 LYS 249 HG3 -0.04 0.02 -0.38 -0.04 1.46 1.01 1nd5A1 LYS 249 HD2 -0.20 0.35 -0.10 -0.04 1.69 1.71 1nd5A1 LYS 249 HD3 -0.29 -0.11 -0.06 -0.04 1.68 1.18 1nd5A1 LYS 249 HE2 0.06 -0.16 -0.18 -0.04 2.99 2.66 1nd5A1 LYS 249 HE3 0.04 0.09 -0.45 -0.04 2.99 2.64 1nd5A1 LYS 250 H 0.01 0.31 0.34 -0.55 8.42 8.53 1nd5A1 LYS 250 HA 0.39 0.24 0.88 -0.75 4.32 5.08 1nd5A1 LYS 250 HB2 -0.11 -0.03 0.10 -0.04 1.87 1.79 1nd5A1 LYS 250 HB3 -0.24 0.01 0.09 -0.04 1.79 1.61 1nd5A1 LYS 250 HG2 -0.05 0.17 0.08 -0.04 1.46 1.62 1nd5A1 LYS 250 HG3 -0.13 -0.10 0.25 -0.04 1.46 1.44 1nd5A1 LYS 250 HD2 -0.31 0.05 0.06 -0.04 1.69 1.46 1nd5A1 LYS 250 HD3 -0.21 -0.09 0.05 -0.04 1.68 1.40 1nd5A1 LYS 250 HE2 -0.34 -0.11 0.08 -0.04 2.99 2.58 1nd5A1 LYS 250 HE3 -1.06 -0.00 0.04 -0.04 2.99 1.93 1nd5A1 LEU 251 H 0.08 0.53 0.31 -0.55 8.37 8.75 1nd5A1 LEU 251 HA -0.06 0.18 1.00 -0.75 4.35 4.72 1nd5A1 LEU 251 HB2 0.16 0.02 -0.08 -0.04 1.64 1.70 1nd5A1 LEU 251 HB3 0.16 0.02 0.12 -0.04 1.64 1.91 1nd5A1 LEU 251 HG 0.11 -0.06 -0.40 -0.04 1.64 1.25 1nd5A1 LEU 251 HD13 0.09 -0.01 -0.19 -0.04 0.93 0.78 1nd5A1 LEU 251 HD23 0.17 -0.00 -0.13 -0.04 0.89 0.89 1nd5A1 ILE 252 H -0.17 0.49 0.17 -0.55 8.25 8.20 1nd5A1 ILE 252 HA -0.03 0.26 1.07 -0.75 4.18 4.72 1nd5A1 ILE 252 HB -0.15 0.04 0.19 -0.04 1.89 1.93 1nd5A1 ILE 252 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.32 1nd5A1 ILE 252 HG13 0.11 0.02 -0.38 -0.04 1.21 0.92 1nd5A1 ILE 252 HG23 -0.36 -0.02 -0.14 -0.04 0.93 0.37 1nd5A1 ILE 252 HD13 -0.42 -0.01 -0.08 -0.04 0.88 0.33 1nd5A1 MET 253 H -0.12 0.58 0.39 -0.55 8.47 8.78 1nd5A1 MET 253 HA -0.12 0.22 1.19 -0.75 4.52 5.05 1nd5A1 MET 253 HB2 0.05 -0.03 0.07 -0.04 2.15 2.20 1nd5A1 MET 253 HB3 0.12 -0.02 -0.05 -0.04 2.03 2.04 1nd5A1 MET 253 HG2 0.16 -0.01 -0.14 -0.04 2.63 2.60 1nd5A1 MET 253 HG3 0.07 -0.03 -0.35 -0.04 2.56 2.21 1nd5A1 MET 253 HE3 0.37 -0.01 -0.13 -0.04 2.10 2.29 1nd5A1 TYR 254 H -0.22 0.67 0.35 -0.55 8.29 8.54 1nd5A1 TYR 254 HA -0.08 0.37 1.15 -0.75 4.56 5.24 1nd5A1 TYR 254 HB2 -0.10 -0.05 0.28 -0.04 3.06 3.15 1nd5A1 TYR 254 HB3 -0.05 -0.08 -0.01 -0.04 2.98 2.80 1nd5A1 TYR 254 HD2 0.05 0.04 -0.08 -0.04 7.15 7.12 1nd5A1 TYR 254 HE2 0.14 -0.00 -0.14 -0.04 6.85 6.81 1nd5A1 SER 255 H -0.02 0.56 0.26 -0.55 8.46 8.71 1nd5A1 SER 255 HA -0.27 0.15 0.72 -0.75 4.49 4.33 1nd5A1 SER 255 HB2 0.29 0.03 0.01 -0.04 3.95 4.24 1nd5A1 SER 255 HB3 0.10 -0.08 0.16 -0.04 3.93 4.07 1nd5A1 ALA 256 H 0.07 0.76 0.31 -0.55 8.40 8.99 1nd5A1 ALA 256 HA -0.11 0.00 0.73 -0.75 4.34 4.22 1nd5A1 ALA 256 HB3 0.09 -0.02 -0.01 -0.04 1.41 1.43 1nd5A1 HIS 257 H 0.19 0.17 0.18 -0.55 8.41 8.40 1nd5A1 HIS 257 HA 0.24 0.22 1.01 -0.75 4.63 5.35 1nd5A1 HIS 257 HB2 0.11 0.01 0.09 -0.04 3.26 3.43 1nd5A1 HIS 257 HB3 0.18 -0.00 0.18 -0.04 3.20 3.51 1nd5A1 HIS 257 HD2 0.22 0.02 -0.03 -0.04 6.97 7.14 1nd5A1 HIS 257 HE1 0.14 -0.01 -0.03 -0.04 7.75 7.80 1nd5A1 ASP 258 H 0.26 0.24 0.19 -0.55 8.40 8.55 1nd5A1 ASP 258 HA 0.17 0.12 0.47 -0.75 4.63 4.63 1nd5A1 ASP 258 HB2 0.23 0.04 0.09 -0.04 2.71 3.02 1nd5A1 ASP 258 HB3 0.17 0.21 0.14 -0.04 2.70 3.17 1nd5A1 THR 259 H 0.21 0.09 -0.20 -0.55 8.28 7.83 1nd5A1 THR 259 HA 0.23 0.12 0.31 -0.75 4.39 4.30 1nd5A1 THR 259 HB 0.11 0.01 -0.22 -0.04 4.32 4.18 1nd5A1 THR 259 HG23 0.10 0.00 -0.00 -0.04 1.22 1.28 1nd5A1 THR 260 H 0.14 0.22 -0.61 -0.55 8.28 7.48 1nd5A1 THR 260 HA -0.04 0.15 0.57 -0.75 4.39 4.32 1nd5A1 THR 260 HB 0.08 0.11 0.13 -0.04 4.32 4.60 1nd5A1 THR 260 HG23 -0.03 0.03 -0.04 -0.04 1.22 1.14 1nd5A1 VAL 261 H 0.10 0.37 0.03 -0.55 8.24 8.19 1nd5A1 VAL 261 HA 0.02 0.08 0.32 -0.75 4.13 3.79 1nd5A1 VAL 261 HB 0.15 -0.04 0.17 -0.04 2.12 2.36 1nd5A1 VAL 261 HG13 0.20 0.01 -0.17 -0.04 0.97 0.97 1nd5A1 VAL 261 HG23 0.20 0.05 -0.11 -0.04 0.95 1.05 1nd5A1 SER 262 H 0.06 0.52 -0.03 -0.55 8.46 8.46 1nd5A1 SER 262 HA -0.29 -0.02 0.27 -0.75 4.49 3.70 1nd5A1 SER 262 HB2 -0.63 -0.04 -0.05 -0.04 3.95 3.19 1nd5A1 SER 262 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 1nd5A1 GLY 263 H -0.08 0.09 -0.98 -0.55 8.43 6.92 1nd5A1 GLY 263 HA2 -1.26 -0.01 0.43 -0.51 4.01 2.67 1nd5A1 GLY 263 HA3 -0.41 0.12 0.40 -0.51 4.01 3.62 1nd5A1 LEU 264 H -0.20 0.84 0.06 -0.55 8.37 8.53 1nd5A1 LEU 264 HA -0.17 0.01 0.46 -0.75 4.35 3.91 1nd5A1 LEU 264 HB2 -0.13 -0.02 0.08 -0.04 1.64 1.54 1nd5A1 LEU 264 HB3 -0.20 0.10 0.17 -0.04 1.64 1.67 1nd5A1 LEU 264 HG -0.22 -0.01 -0.27 -0.04 1.64 1.10 1nd5A1 LEU 264 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1nd5A1 LEU 264 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.72 1nd5A1 GLN 265 H -0.24 0.76 0.01 -0.55 8.47 8.45 1nd5A1 GLN 265 HA -0.17 0.06 0.18 -0.75 4.36 3.67 1nd5A1 GLN 265 HB2 -0.11 0.03 -0.07 -0.04 2.15 1.96 1nd5A1 GLN 265 HB3 -0.05 -0.10 -0.31 -0.04 2.02 1.52 1nd5A1 GLN 265 HG2 -0.35 0.01 -0.10 -0.04 2.40 1.92 1nd5A1 GLN 265 HG3 -0.31 0.14 -0.02 -0.04 2.39 2.16 1nd5A1 GLN 265 HE21 -2.13 -0.01 -0.11 -0.04 6.97 4.68 1nd5A1 GLN 265 HE22 -0.19 0.01 -0.08 -0.04 7.69 7.39 1nd5A1 MET 266 H -0.25 0.39 -0.77 -0.55 8.47 7.29 1nd5A1 MET 266 HA -0.04 -0.05 0.61 -0.75 4.52 4.29 1nd5A1 MET 266 HB2 -0.36 0.25 0.15 -0.04 2.15 2.15 1nd5A1 MET 266 HB3 -0.11 -0.03 -0.08 -0.04 2.03 1.78 1nd5A1 MET 266 HG2 -0.49 0.01 0.01 -0.04 2.63 2.13 1nd5A1 MET 266 HG3 -0.07 -0.02 -0.01 -0.04 2.56 2.42 1nd5A1 MET 266 HE3 0.10 -0.02 -0.04 -0.04 2.10 2.09 1nd5A1 ALA 267 H -0.17 0.43 0.00 -0.55 8.40 8.11 1nd5A1 ALA 267 HA -0.06 0.06 0.46 -0.75 4.34 4.04 1nd5A1 ALA 267 HB3 -0.09 0.00 0.03 -0.04 1.41 1.31 1nd5A1 LEU 268 H -0.07 0.15 -0.54 -0.55 8.37 7.36 1nd5A1 LEU 268 HA -0.05 0.20 0.72 -0.75 4.35 4.47 1nd5A1 LEU 268 HB2 -0.03 -0.04 -0.11 -0.04 1.64 1.42 1nd5A1 LEU 268 HB3 0.04 -0.01 -0.17 -0.04 1.64 1.46 1nd5A1 LEU 268 HG 0.01 -0.00 -0.22 -0.04 1.64 1.38 1nd5A1 LEU 268 HD13 0.17 -0.03 -0.20 -0.04 0.93 0.84 1nd5A1 LEU 268 HD23 0.01 0.02 -0.08 -0.04 0.89 0.79 1nd5A1 ASP 269 H -0.03 0.06 -0.31 -0.55 8.40 7.58 1nd5A1 ASP 269 HA 0.01 -0.05 0.36 -0.75 4.63 4.20 1nd5A1 ASP 269 HB2 -0.01 0.33 -0.16 -0.04 2.71 2.83 1nd5A1 ASP 269 HB3 0.00 -0.03 0.38 -0.04 2.70 3.01 1nd5A1 VAL 270 H 0.01 0.69 0.21 -0.55 8.24 8.60 1nd5A1 VAL 270 HA 0.02 0.23 0.72 -0.75 4.13 4.34 1nd5A1 VAL 270 HB 0.03 -0.05 0.05 -0.04 2.12 2.11 1nd5A1 VAL 270 HG13 0.06 0.04 -0.43 -0.04 0.97 0.60 1nd5A1 VAL 270 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.71 1nd5A1 TYR 271 H 0.11 0.12 -0.00 -0.55 8.29 7.97 1nd5A1 TYR 271 HA -0.14 0.07 0.52 -0.75 4.56 4.26 1nd5A1 TYR 271 HB2 -0.07 0.01 -0.23 -0.04 3.06 2.73 1nd5A1 TYR 271 HB3 -0.03 0.03 0.03 -0.04 2.98 2.97 1nd5A1 TYR 271 HD2 -0.06 0.04 -0.07 -0.04 7.15 7.03 1nd5A1 TYR 271 HE2 -0.01 0.07 -0.13 -0.04 6.85 6.75 1nd5A1 ASN 272 H -0.36 0.18 0.11 -0.55 8.53 7.91 1nd5A1 ASN 272 HA -0.18 0.23 0.60 -0.75 4.76 4.66 1nd5A1 ASN 272 HB2 -0.16 0.01 0.17 -0.04 2.88 2.87 1nd5A1 ASN 272 HB3 -0.13 0.11 0.05 -0.04 2.79 2.78 1nd5A1 ASN 272 HD21 0.14 0.03 -0.02 -0.04 7.03 7.13 1nd5A1 ASN 272 HD22 -0.07 0.05 0.01 -0.04 7.74 7.69 1nd5A1 GLY 273 H -1.33 0.07 -0.51 -0.55 8.43 6.11 1nd5A1 GLY 273 HA2 -0.47 -0.01 0.21 -0.51 4.01 3.23 1nd5A1 GLY 273 HA3 -0.27 0.12 0.33 -0.51 4.01 3.68 1nd5A1 LEU 274 H -0.45 0.01 -0.88 -0.55 8.37 6.50 1nd5A1 LEU 274 HA -0.18 0.11 0.68 -0.75 4.35 4.21 1nd5A1 LEU 274 HB2 -0.10 -0.04 -0.06 -0.04 1.64 1.40 1nd5A1 LEU 274 HB3 -0.09 0.05 -0.05 -0.04 1.64 1.51 1nd5A1 LEU 274 HG -0.15 0.10 -0.03 -0.04 1.64 1.52 1nd5A1 LEU 274 HD13 -0.08 -0.00 -0.02 -0.04 0.93 0.78 1nd5A1 LEU 274 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.58 1nd5A1 LEU 275 H -0.15 0.10 0.10 -0.55 8.37 7.88 1nd5A1 LEU 275 HA 0.01 0.04 0.31 -0.75 4.35 3.96 1nd5A1 LEU 275 HB2 -0.15 -0.02 0.05 -0.04 1.64 1.48 1nd5A1 LEU 275 HB3 -0.08 0.03 -0.09 -0.04 1.64 1.46 1nd5A1 LEU 275 HG -0.35 0.02 0.04 -0.04 1.64 1.32 1nd5A1 LEU 275 HD13 -0.44 -0.02 -0.04 -0.04 0.93 0.39 1nd5A1 LEU 275 HD23 -0.61 0.00 -0.13 -0.04 0.89 0.11 1nd5A1 PRO 276 HA 0.20 0.14 0.42 -0.51 4.44 4.68 1nd5A1 PRO 276 HB2 0.16 -0.11 0.16 -0.04 2.28 2.45 1nd5A1 PRO 276 HB3 0.26 0.04 0.06 -0.04 2.02 2.34 1nd5A1 PRO 276 HG2 0.19 -0.05 0.17 -0.04 2.03 2.30 1nd5A1 PRO 276 HG3 0.30 0.11 0.06 -0.04 2.03 2.46 1nd5A1 PRO 276 HD2 0.16 -0.03 0.16 -0.04 3.68 3.93 1nd5A1 PRO 276 HD3 0.22 0.15 0.18 -0.04 3.65 4.16 1nd5A1 PRO 277 HA -0.10 0.00 0.35 -0.51 4.44 4.18 1nd5A1 PRO 277 HB2 0.00 0.12 -0.04 -0.04 2.28 2.32 1nd5A1 PRO 277 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 1nd5A1 PRO 277 HG2 -0.05 0.24 0.14 -0.04 2.03 2.32 1nd5A1 PRO 277 HG3 -0.03 0.05 0.12 -0.04 2.03 2.13 1nd5A1 PRO 277 HD2 -0.02 0.02 0.16 -0.04 3.68 3.79 1nd5A1 PRO 277 HD3 0.06 0.14 0.22 -0.04 3.65 4.03 1nd5A1 TYR 278 H 0.00 0.05 0.11 -0.55 8.29 7.90 1nd5A1 TYR 278 HA -0.01 0.14 0.40 -0.75 4.56 4.33 1nd5A1 TYR 278 HB2 0.07 -0.02 0.07 -0.04 3.06 3.14 1nd5A1 TYR 278 HB3 0.09 -0.10 -0.02 -0.04 2.98 2.91 1nd5A1 TYR 278 HD2 0.07 0.11 -0.11 -0.04 7.15 7.18 1nd5A1 TYR 278 HE2 0.29 0.05 -0.03 -0.04 6.85 7.11 1nd5A1 ALA 279 H 0.21 0.63 0.00 -0.55 8.40 8.69 1nd5A1 ALA 279 HA -0.00 0.25 0.26 -0.75 4.34 4.09 1nd5A1 ALA 279 HB3 -0.17 -0.01 -0.14 -0.04 1.41 1.05 1nd5A1 SER 280 H 0.09 0.26 -0.53 -0.55 8.46 7.73 1nd5A1 SER 280 HA -0.06 0.16 0.52 -0.75 4.49 4.36 1nd5A1 SER 280 HB2 -0.05 -0.06 -0.03 -0.04 3.95 3.78 1nd5A1 SER 280 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 1nd5A1 CYS 281 H 0.01 0.61 0.21 -0.55 8.50 8.78 1nd5A1 CYS 281 HA 0.32 0.16 1.03 -0.75 4.58 5.34 1nd5A1 CYS 281 HB2 0.19 0.05 -0.22 -0.04 2.97 2.94 1nd5A1 CYS 281 HB3 0.09 0.01 0.07 -0.04 2.97 3.10 1nd5A1 HIS 282 H 0.38 0.86 0.37 -0.55 8.41 9.48 1nd5A1 HIS 282 HA 0.36 0.19 0.91 -0.75 4.63 5.34 1nd5A1 HIS 282 HB2 0.20 -0.07 0.07 -0.04 3.26 3.43 1nd5A1 HIS 282 HB3 0.18 0.02 0.25 -0.04 3.20 3.61 1nd5A1 HIS 282 HD2 0.12 -0.05 -0.16 -0.04 6.97 6.84 1nd5A1 HIS 282 HE1 0.10 0.00 -0.17 -0.04 7.75 7.64 1nd5A1 LEU 283 H -0.00 0.48 0.29 -0.55 8.37 8.59 1nd5A1 LEU 283 HA 0.00 0.35 1.29 -0.75 4.35 5.24 1nd5A1 LEU 283 HB2 0.09 0.02 -0.05 -0.04 1.64 1.66 1nd5A1 LEU 283 HB3 0.11 0.03 0.00 -0.04 1.64 1.74 1nd5A1 LEU 283 HG 0.15 -0.08 0.01 -0.04 1.64 1.68 1nd5A1 LEU 283 HD13 0.06 0.01 -0.08 -0.04 0.93 0.89 1nd5A1 LEU 283 HD23 0.15 -0.05 -0.24 -0.04 0.89 0.71 1nd5A1 THR 284 H -0.02 0.64 0.33 -0.55 8.28 8.69 1nd5A1 THR 284 HA 0.03 0.16 0.89 -0.75 4.39 4.71 1nd5A1 THR 284 HB 0.05 0.01 0.16 -0.04 4.32 4.50 1nd5A1 THR 284 HG23 -0.00 0.00 -0.16 -0.04 1.22 1.02 1nd5A1 GLU 285 H 0.11 0.68 0.33 -0.55 8.60 9.17 1nd5A1 GLU 285 HA -0.16 0.24 1.18 -0.75 4.29 4.80 1nd5A1 GLU 285 HB2 0.25 0.04 0.13 -0.04 2.09 2.47 1nd5A1 GLU 285 HB3 -0.31 -0.00 -0.00 -0.04 1.99 1.64 1nd5A1 GLU 285 HG2 -0.20 0.01 -0.05 -0.04 2.34 2.05 1nd5A1 GLU 285 HG3 0.03 -0.09 -0.31 -0.04 2.34 1.93 1nd5A1 LEU 286 H -0.20 0.60 0.42 -0.55 8.37 8.64 1nd5A1 LEU 286 HA 0.12 0.30 1.13 -0.75 4.35 5.14 1nd5A1 LEU 286 HB2 0.16 -0.00 0.05 -0.04 1.64 1.81 1nd5A1 LEU 286 HB3 0.15 -0.06 0.32 -0.04 1.64 2.01 1nd5A1 LEU 286 HG 0.30 0.01 -0.18 -0.04 1.64 1.74 1nd5A1 LEU 286 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 1nd5A1 LEU 286 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 1nd5A1 TYR 287 H 0.39 0.68 0.40 -0.55 8.29 9.21 1nd5A1 TYR 287 HA 0.15 0.27 1.08 -0.75 4.56 5.31 1nd5A1 TYR 287 HB2 0.24 -0.06 0.02 -0.04 3.06 3.22 1nd5A1 TYR 287 HB3 0.15 0.02 -0.10 -0.04 2.98 3.01 1nd5A1 TYR 287 HD2 0.08 0.06 -0.29 -0.04 7.15 6.96 1nd5A1 TYR 287 HE2 0.04 0.02 -0.13 -0.04 6.85 6.74 1nd5A1 PHE 288 H 0.33 0.61 0.35 -0.55 8.34 9.08 1nd5A1 PHE 288 HA -0.16 0.44 1.13 -0.75 4.62 5.28 1nd5A1 PHE 288 HB2 -0.11 0.05 -0.07 -0.04 3.15 2.98 1nd5A1 PHE 288 HB3 0.01 0.07 0.13 -0.04 3.06 3.23 1nd5A1 PHE 288 HD2 -0.71 0.06 -0.16 -0.04 7.28 6.43 1nd5A1 PHE 288 HE2 -0.15 0.04 -0.05 -0.04 7.38 7.18 1nd5A1 PHE 288 HZ -0.06 0.06 0.02 -0.04 7.32 7.30 1nd5A1 GLU 289 H -0.78 0.44 0.20 -0.55 8.60 7.92 1nd5A1 GLU 289 HA -0.27 0.10 0.68 -0.75 4.29 4.04 1nd5A1 GLU 289 HB2 0.02 0.07 -0.25 -0.04 2.09 1.89 1nd5A1 GLU 289 HB3 0.14 -0.03 0.01 -0.04 1.99 2.07 1nd5A1 GLU 289 HG2 -0.07 -0.04 -0.15 -0.04 2.34 2.03 1nd5A1 GLU 289 HG3 -0.06 0.11 0.07 -0.04 2.34 2.42 1nd5A1 LYS 290 H -0.36 0.19 0.11 -0.55 8.42 7.81 1nd5A1 LYS 290 HA -0.16 0.03 0.36 -0.75 4.32 3.80 1nd5A1 LYS 290 HB2 -0.10 0.14 0.00 -0.04 1.87 1.86 1nd5A1 LYS 290 HB3 -0.07 -0.00 0.15 -0.04 1.79 1.83 1nd5A1 LYS 290 HG2 -0.06 0.02 0.04 -0.04 1.46 1.42 1nd5A1 LYS 290 HG3 -0.09 -0.05 -0.21 -0.04 1.46 1.07 1nd5A1 LYS 290 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 1nd5A1 LYS 290 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 1nd5A1 LYS 290 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1nd5A1 LYS 290 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.92 1nd5A1 GLY 291 H -0.99 0.06 -0.11 -0.55 8.43 6.84 1nd5A1 GLY 291 HA2 0.26 0.03 0.27 -0.51 4.01 4.06 1nd5A1 GLY 291 HA3 -0.01 0.08 0.45 -0.51 4.01 4.02 1nd5A1 GLU 292 H -0.79 0.06 -0.24 -0.55 8.60 7.08 1nd5A1 GLU 292 HA -0.21 0.14 0.90 -0.75 4.29 4.36 1nd5A1 GLU 292 HB2 -0.16 0.11 0.01 -0.04 2.09 2.01 1nd5A1 GLU 292 HB3 -0.45 -0.08 0.03 -0.04 1.99 1.45 1nd5A1 GLU 292 HG2 -0.09 0.04 -0.07 -0.04 2.34 2.17 1nd5A1 GLU 292 HG3 -0.12 0.15 -0.51 -0.04 2.34 1.83 1nd5A1 TYR 293 H -0.18 0.11 0.20 -0.55 8.29 7.88 1nd5A1 TYR 293 HA -0.07 0.62 1.27 -0.75 4.56 5.62 1nd5A1 TYR 293 HB2 -0.08 -0.13 0.11 -0.04 3.06 2.92 1nd5A1 TYR 293 HB3 -0.00 0.06 0.00 -0.04 2.98 3.00 1nd5A1 TYR 293 HD2 0.07 -0.03 -0.14 -0.04 7.15 7.02 1nd5A1 TYR 293 HE2 0.05 0.05 -0.11 -0.04 6.85 6.80 1nd5A1 PHE 294 H 0.29 0.63 0.40 -0.55 8.34 9.11 1nd5A1 PHE 294 HA 0.11 0.10 0.97 -0.75 4.62 5.05 1nd5A1 PHE 294 HB2 0.11 -0.01 -0.06 -0.04 3.15 3.14 1nd5A1 PHE 294 HB3 0.06 -0.01 -0.24 -0.04 3.06 2.83 1nd5A1 PHE 294 HD2 0.04 0.03 -0.28 -0.04 7.28 7.03 1nd5A1 PHE 294 HE2 -0.06 0.03 -0.12 -0.04 7.38 7.19 1nd5A1 PHE 294 HZ -0.06 0.03 -0.10 -0.04 7.32 7.15 1nd5A1 VAL 295 H 0.20 0.76 0.36 -0.55 8.24 9.00 1nd5A1 VAL 295 HA 0.07 0.38 1.09 -0.75 4.13 4.93 1nd5A1 VAL 295 HB -0.15 -0.04 0.14 -0.04 2.12 2.03 1nd5A1 VAL 295 HG13 -0.66 0.01 -0.12 -0.04 0.97 0.15 1nd5A1 VAL 295 HG23 -0.33 0.00 -0.09 -0.04 0.95 0.49 1nd5A1 GLU 296 H 0.16 0.55 0.35 -0.55 8.60 9.11 1nd5A1 GLU 296 HA 0.09 0.43 1.12 -0.75 4.29 5.17 1nd5A1 GLU 296 HB2 0.44 -0.05 0.12 -0.04 2.09 2.56 1nd5A1 GLU 296 HB3 0.34 0.00 -0.03 -0.04 1.99 2.27 1nd5A1 GLU 296 HG2 0.02 0.15 -0.12 -0.04 2.34 2.36 1nd5A1 GLU 296 HG3 0.11 -0.10 -0.40 -0.04 2.34 1.91 1nd5A1 MET 297 H 0.04 0.32 0.25 -0.55 8.47 8.54 1nd5A1 MET 297 HA 0.13 0.39 1.31 -0.75 4.52 5.60 1nd5A1 MET 297 HB2 0.13 -0.01 0.03 -0.04 2.15 2.26 1nd5A1 MET 297 HB3 0.12 0.03 -0.02 -0.04 2.03 2.12 1nd5A1 MET 297 HG2 0.13 -0.01 -0.09 -0.04 2.63 2.61 1nd5A1 MET 297 HG3 0.15 -0.07 -0.18 -0.04 2.56 2.43 1nd5A1 MET 297 HE3 0.23 0.01 -0.23 -0.04 2.10 2.07 1nd5A1 TYR 298 H 0.22 0.67 0.46 -0.55 8.29 9.08 1nd5A1 TYR 298 HA 0.15 0.33 0.96 -0.75 4.56 5.24 1nd5A1 TYR 298 HB2 0.10 -0.03 0.03 -0.04 3.06 3.12 1nd5A1 TYR 298 HB3 0.13 -0.15 -0.04 -0.04 2.98 2.88 1nd5A1 TYR 298 HD2 0.08 0.03 -0.37 -0.04 7.15 6.85 1nd5A1 TYR 298 HE2 0.07 0.00 -0.16 -0.04 6.85 6.73 1nd5A1 TYR 299 H 0.41 0.24 0.20 -0.55 8.29 8.59 1nd5A1 TYR 299 HA 0.20 0.24 0.99 -0.75 4.56 5.24 1nd5A1 TYR 299 HB2 0.20 0.07 -0.16 -0.04 3.06 3.13 1nd5A1 TYR 299 HB3 0.17 -0.01 0.20 -0.04 2.98 3.30 1nd5A1 TYR 299 HD2 0.08 0.06 -0.08 -0.04 7.15 7.17 1nd5A1 TYR 299 HE2 0.05 -0.03 -0.15 -0.04 6.85 6.69 1nd5A1 ARG 300 H 0.14 0.48 0.18 -0.55 8.46 8.70 1nd5A1 ARG 300 HA -0.00 0.12 0.65 -0.75 4.34 4.35 1nd5A1 ARG 300 HB2 -0.06 -0.01 0.14 -0.04 1.90 1.93 1nd5A1 ARG 300 HB3 -0.05 0.01 0.28 -0.04 1.80 1.99 1nd5A1 ARG 300 HG2 -0.20 -0.09 -0.19 -0.04 1.67 1.15 1nd5A1 ARG 300 HG3 -0.29 0.17 -0.02 -0.04 1.67 1.49 1nd5A1 ARG 300 HD2 -1.00 -0.02 -0.02 -0.04 3.22 2.14 1nd5A1 ARG 300 HD3 -0.29 -0.02 -0.02 -0.04 3.22 2.85 1nd5A1 ASN 301 H -0.09 0.38 0.17 -0.55 8.53 8.45 1nd5A1 ASN 301 HA -0.31 0.13 0.84 -0.75 4.76 4.67 1nd5A1 ASN 301 HB2 -0.44 -0.02 0.14 -0.04 2.88 2.52 1nd5A1 ASN 301 HB3 -1.66 -0.02 -0.12 -0.04 2.79 0.96 1nd5A1 ASN 301 HD21 -0.27 -0.00 -0.02 -0.04 7.03 6.69 1nd5A1 ASN 301 HD22 -0.12 -0.02 0.00 -0.04 7.74 7.56 1nd5A1 GLU 302 H -0.07 0.24 -0.21 -0.55 8.60 8.02 1nd5A1 GLU 302 HA -0.04 0.06 0.54 -0.75 4.29 4.10 1nd5A1 GLU 302 HB2 0.14 0.07 0.05 -0.04 2.09 2.31 1nd5A1 GLU 302 HB3 -0.03 -0.11 0.07 -0.04 1.99 1.88 1nd5A1 GLU 302 HG2 0.03 0.06 0.11 -0.04 2.34 2.49 1nd5A1 GLU 302 HG3 0.05 -0.05 -0.78 -0.04 2.34 1.53 1nd5A1 THR 303 H -0.08 0.17 0.07 -0.55 8.28 7.89 1nd5A1 THR 303 HA -0.15 0.14 0.35 -0.75 4.39 3.97 1nd5A1 THR 303 HB -0.07 0.05 0.01 -0.04 4.32 4.26 1nd5A1 THR 303 HG23 -0.07 0.01 -0.02 -0.04 1.22 1.10 1nd5A1 GLN 304 H -0.16 -0.07 -0.34 -0.55 8.47 7.35 1nd5A1 GLN 304 HA -0.18 0.10 0.41 -0.75 4.36 3.93 1nd5A1 GLN 304 HB2 -0.22 -0.03 0.04 -0.04 2.15 1.90 1nd5A1 GLN 304 HB3 -0.42 -0.05 0.03 -0.04 2.02 1.54 1nd5A1 GLN 304 HG2 -0.55 -0.03 -0.06 -0.04 2.40 1.73 1nd5A1 GLN 304 HG3 -1.36 0.06 -0.33 -0.04 2.39 0.72 1nd5A1 GLN 304 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 1nd5A1 GLN 304 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1nd5A1 HIS 305 H -0.15 0.21 -0.21 -0.55 8.41 7.71 1nd5A1 HIS 305 HA -0.07 0.16 0.97 -0.75 4.63 4.93 1nd5A1 HIS 305 HB2 -0.15 0.05 -0.02 -0.04 3.26 3.11 1nd5A1 HIS 305 HB3 -0.16 -0.00 0.07 -0.04 3.20 3.07 1nd5A1 HIS 305 HD2 -0.04 0.10 -0.08 -0.04 6.97 6.91 1nd5A1 HIS 305 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.66 1nd5A1 GLU 306 H -0.00 0.03 0.12 -0.55 8.60 8.21 1nd5A1 GLU 306 HA -0.09 0.05 0.36 -0.75 4.29 3.85 1nd5A1 GLU 306 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 1nd5A1 GLU 306 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 1nd5A1 GLU 306 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 1nd5A1 GLU 306 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1nd5A1 PRO 307 HA 0.09 0.05 0.23 -0.51 4.44 4.30 1nd5A1 PRO 307 HB2 0.29 0.04 -0.12 -0.04 2.28 2.44 1nd5A1 PRO 307 HB3 0.22 -0.12 -0.09 -0.04 2.02 2.00 1nd5A1 PRO 307 HG2 0.05 0.05 0.01 -0.04 2.03 2.10 1nd5A1 PRO 307 HG3 -0.05 0.03 0.06 -0.04 2.03 2.03 1nd5A1 PRO 307 HD2 0.05 0.10 0.13 -0.04 3.68 3.92 1nd5A1 PRO 307 HD3 -0.06 0.13 0.19 -0.04 3.65 3.87 1nd5A1 TYR 308 H 0.40 0.12 0.09 -0.55 8.29 8.35 1nd5A1 TYR 308 HA 0.10 0.23 0.86 -0.75 4.56 5.00 1nd5A1 TYR 308 HB2 0.20 -0.05 0.23 -0.04 3.06 3.40 1nd5A1 TYR 308 HB3 0.10 0.10 0.01 -0.04 2.98 3.15 1nd5A1 TYR 308 HD2 0.04 0.08 0.09 -0.04 7.15 7.31 1nd5A1 TYR 308 HE2 0.02 -0.06 -0.03 -0.04 6.85 6.74 1nd5A1 PRO 309 HA -0.41 0.10 0.55 -0.51 4.44 4.17 1nd5A1 PRO 309 HB2 -0.04 -0.02 0.05 -0.04 2.28 2.24 1nd5A1 PRO 309 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 1nd5A1 PRO 309 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1nd5A1 PRO 309 HG3 0.03 0.04 -0.01 -0.04 2.03 2.05 1nd5A1 PRO 309 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 1nd5A1 PRO 309 HD3 0.04 0.32 0.22 -0.04 3.65 4.19 1nd5A1 LEU 310 H -0.20 0.60 0.42 -0.55 8.37 8.65 1nd5A1 LEU 310 HA 0.03 0.14 0.91 -0.75 4.35 4.67 1nd5A1 LEU 310 HB2 0.07 0.03 -0.10 -0.04 1.64 1.60 1nd5A1 LEU 310 HB3 0.09 -0.02 -0.10 -0.04 1.64 1.56 1nd5A1 LEU 310 HG 0.15 0.09 -0.33 -0.04 1.64 1.50 1nd5A1 LEU 310 HD13 0.21 -0.03 -0.30 -0.04 0.93 0.77 1nd5A1 LEU 310 HD23 0.08 0.03 -0.09 -0.04 0.89 0.87 1nd5A1 MET 311 H 0.03 0.25 0.07 -0.55 8.47 8.27 1nd5A1 MET 311 HA 0.04 0.18 0.74 -0.75 4.52 4.73 1nd5A1 MET 311 HB2 0.02 -0.02 -0.03 -0.04 2.15 2.08 1nd5A1 MET 311 HB3 0.02 0.10 -0.30 -0.04 2.03 1.81 1nd5A1 MET 311 HG2 0.00 -0.04 -0.19 -0.04 2.63 2.36 1nd5A1 MET 311 HG3 -0.00 -0.02 -0.36 -0.04 2.56 2.13 1nd5A1 MET 311 HE3 0.01 -0.00 0.05 -0.04 2.10 2.12 1nd5A1 LEU 312 H 0.09 0.14 -0.11 -0.55 8.37 7.94 1nd5A1 LEU 312 HA 0.03 0.25 0.39 -0.75 4.35 4.26 1nd5A1 LEU 312 HB2 0.10 -0.06 0.03 -0.04 1.64 1.67 1nd5A1 LEU 312 HB3 0.01 -0.06 -0.12 -0.04 1.64 1.43 1nd5A1 LEU 312 HG -0.11 0.19 -0.03 -0.04 1.64 1.65 1nd5A1 LEU 312 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1nd5A1 LEU 312 HD23 -0.36 -0.03 -0.05 -0.04 0.89 0.40 1nd5A1 PRO 313 HA 0.01 -0.04 0.44 -0.51 4.44 4.34 1nd5A1 PRO 313 HB2 -0.00 -0.04 0.03 -0.04 2.28 2.22 1nd5A1 PRO 313 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 1nd5A1 PRO 313 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.08 1nd5A1 PRO 313 HG3 -0.00 -0.01 0.13 -0.04 2.03 2.11 1nd5A1 PRO 313 HD2 -0.00 0.22 0.31 -0.04 3.68 4.17 1nd5A1 PRO 313 HD3 0.01 0.31 0.33 -0.04 3.65 4.25 1nd5A1 GLY 314 H 0.01 0.11 0.24 -0.55 8.43 8.24 1nd5A1 GLY 314 HA2 0.01 -0.07 0.32 -0.51 4.01 3.76 1nd5A1 GLY 314 HA3 -0.00 0.17 0.75 -0.51 4.01 4.42 1nd5A1 CYS 315 H 0.02 0.36 0.12 -0.55 8.50 8.46 1nd5A1 CYS 315 HA 0.04 0.06 0.54 -0.75 4.58 4.47 1nd5A1 CYS 315 HB2 0.04 0.04 -0.35 -0.04 2.97 2.67 1nd5A1 CYS 315 HB3 0.09 0.03 0.01 -0.04 2.97 3.06 1nd5A1 SER 316 H 0.07 0.21 0.09 -0.55 8.46 8.28 1nd5A1 SER 316 HA 0.02 0.19 0.77 -0.75 4.49 4.72 1nd5A1 SER 316 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 1nd5A1 SER 316 HB3 0.02 0.03 -0.12 -0.04 3.93 3.81 1nd5A1 PRO 317 HA -0.04 0.21 0.46 -0.51 4.44 4.56 1nd5A1 PRO 317 HB2 -0.04 -0.08 0.11 -0.04 2.28 2.23 1nd5A1 PRO 317 HB3 -0.08 0.04 0.06 -0.04 2.02 2.00 1nd5A1 PRO 317 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 1nd5A1 PRO 317 HG3 -0.04 0.07 0.01 -0.04 2.03 2.04 1nd5A1 PRO 317 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1nd5A1 PRO 317 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 1nd5A1 SER 318 H -0.02 0.07 -0.17 -0.55 8.46 7.80 1nd5A1 SER 318 HA 0.05 0.20 0.70 -0.75 4.49 4.68 1nd5A1 SER 318 HB2 -0.12 -0.01 -0.01 -0.04 3.95 3.77 1nd5A1 SER 318 HB3 -0.12 -0.04 0.12 -0.04 3.93 3.85 1nd5A1 CYS 319 H 0.17 0.81 0.32 -0.55 8.50 9.24 1nd5A1 CYS 319 HA 0.18 0.15 0.95 -0.75 4.58 5.10 1nd5A1 CYS 319 HB2 0.19 0.20 0.07 -0.04 2.97 3.40 1nd5A1 CYS 319 HB3 0.30 0.00 0.21 -0.04 2.97 3.44 1nd5A1 PRO 320 HA 0.02 0.22 0.68 -0.51 4.44 4.85 1nd5A1 PRO 320 HB2 0.05 -0.10 0.13 -0.04 2.28 2.31 1nd5A1 PRO 320 HB3 0.16 0.11 0.15 -0.04 2.02 2.40 1nd5A1 PRO 320 HG2 0.12 -0.09 0.21 -0.04 2.03 2.23 1nd5A1 PRO 320 HG3 0.14 0.09 0.14 -0.04 2.03 2.37 1nd5A1 PRO 320 HD2 0.17 0.10 0.33 -0.04 3.68 4.23 1nd5A1 PRO 320 HD3 0.29 0.21 0.18 -0.04 3.65 4.29 1nd5A1 LEU 321 H -0.05 0.86 0.46 -0.55 8.37 9.09 1nd5A1 LEU 321 HA 0.10 0.04 0.32 -0.75 4.35 4.06 1nd5A1 LEU 321 HB2 0.04 0.06 -0.02 -0.04 1.64 1.69 1nd5A1 LEU 321 HB3 0.02 -0.07 0.11 -0.04 1.64 1.67 1nd5A1 LEU 321 HG 0.04 -0.04 -0.23 -0.04 1.64 1.36 1nd5A1 LEU 321 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 1nd5A1 LEU 321 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.65 1nd5A1 GLU 322 H 0.03 0.10 -0.22 -0.55 8.60 7.96 1nd5A1 GLU 322 HA 0.05 0.08 0.41 -0.75 4.29 4.08 1nd5A1 GLU 322 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 1nd5A1 GLU 322 HB3 0.03 0.04 -0.01 -0.04 1.99 2.01 1nd5A1 GLU 322 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 1nd5A1 GLU 322 HG3 0.01 0.03 0.04 -0.04 2.34 2.39 1nd5A1 ARG 323 H 0.08 0.19 -0.11 -0.55 8.46 8.07 1nd5A1 ARG 323 HA 0.05 0.02 0.42 -0.75 4.34 4.09 1nd5A1 ARG 323 HB2 0.08 -0.08 0.17 -0.04 1.90 2.03 1nd5A1 ARG 323 HB3 0.13 0.07 0.14 -0.04 1.80 2.09 1nd5A1 ARG 323 HG2 0.07 -0.01 0.08 -0.04 1.67 1.77 1nd5A1 ARG 323 HG3 0.06 0.05 -0.07 -0.04 1.67 1.66 1nd5A1 ARG 323 HD2 0.04 -0.05 0.10 -0.04 3.22 3.27 1nd5A1 ARG 323 HD3 0.04 -0.04 0.05 -0.04 3.22 3.23 1nd5A1 PHE 324 H 0.25 0.57 -0.18 -0.55 8.34 8.43 1nd5A1 PHE 324 HA 0.05 -0.00 0.27 -0.75 4.62 4.18 1nd5A1 PHE 324 HB2 0.08 0.00 -0.09 -0.04 3.15 3.09 1nd5A1 PHE 324 HB3 0.06 0.10 0.05 -0.04 3.06 3.22 1nd5A1 PHE 324 HD2 0.07 0.02 -0.18 -0.04 7.28 7.14 1nd5A1 PHE 324 HE2 0.08 -0.00 -0.12 -0.04 7.38 7.30 1nd5A1 PHE 324 HZ 0.10 -0.01 -0.12 -0.04 7.32 7.25 1nd5A1 ALA 325 H 0.23 0.73 -0.15 -0.55 8.40 8.66 1nd5A1 ALA 325 HA 0.13 -0.02 0.31 -0.75 4.34 4.01 1nd5A1 ALA 325 HB3 0.09 0.01 0.06 -0.04 1.41 1.52 1nd5A1 GLU 326 H 0.04 0.49 -0.19 -0.55 8.60 8.38 1nd5A1 GLU 326 HA 0.00 -0.04 0.38 -0.75 4.29 3.87 1nd5A1 GLU 326 HB2 0.02 0.10 0.19 -0.04 2.09 2.36 1nd5A1 GLU 326 HB3 0.01 0.09 0.22 -0.04 1.99 2.27 1nd5A1 GLU 326 HG2 -0.00 0.01 -0.09 -0.04 2.34 2.21 1nd5A1 GLU 326 HG3 0.01 -0.05 0.05 -0.04 2.34 2.30 1nd5A1 LEU 327 H -0.05 0.64 -0.01 -0.55 8.37 8.41 1nd5A1 LEU 327 HA -0.05 -0.02 0.42 -0.75 4.35 3.95 1nd5A1 LEU 327 HB2 -0.19 -0.05 0.14 -0.04 1.64 1.50 1nd5A1 LEU 327 HB3 -0.09 0.04 -0.04 -0.04 1.64 1.51 1nd5A1 LEU 327 HG -0.02 0.13 -0.01 -0.04 1.64 1.70 1nd5A1 LEU 327 HD13 -0.03 0.03 -0.29 -0.04 0.93 0.59 1nd5A1 LEU 327 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1nd5A1 VAL 328 H -0.27 0.40 0.02 -0.55 8.24 7.84 1nd5A1 VAL 328 HA -0.14 0.03 0.30 -0.75 4.13 3.56 1nd5A1 VAL 328 HB -0.59 -0.02 0.08 -0.04 2.12 1.55 1nd5A1 VAL 328 HG13 -0.11 0.04 -0.17 -0.04 0.97 0.69 1nd5A1 VAL 328 HG23 -0.11 -0.02 -0.01 -0.04 0.95 0.77 1nd5A1 GLY 329 H -0.06 0.22 -1.05 -0.55 8.43 7.00 1nd5A1 GLY 329 HA2 -0.01 -0.07 0.31 -0.51 4.01 3.74 1nd5A1 GLY 329 HA3 -0.02 0.08 0.33 -0.51 4.01 3.90 1nd5A1 PRO 330 HA -0.00 -0.01 0.34 -0.51 4.44 4.26 1nd5A1 PRO 330 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.18 1nd5A1 PRO 330 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.02 1nd5A1 PRO 330 HG2 -0.03 0.09 -0.02 -0.04 2.03 2.03 1nd5A1 PRO 330 HG3 -0.02 -0.04 0.08 -0.04 2.03 2.01 1nd5A1 PRO 330 HD2 -0.03 0.46 0.09 -0.04 3.68 4.15 1nd5A1 PRO 330 HD3 -0.01 0.01 0.19 -0.04 3.65 3.79 1nd5A1 VAL 331 H -0.01 0.45 -0.50 -0.55 8.24 7.63 1nd5A1 VAL 331 HA 0.01 0.12 0.83 -0.75 4.13 4.33 1nd5A1 VAL 331 HB -0.00 -0.16 0.03 -0.04 2.12 1.95 1nd5A1 VAL 331 HG13 -0.02 0.03 -0.01 -0.04 0.97 0.93 1nd5A1 VAL 331 HG23 -0.02 0.11 0.01 -0.04 0.95 1.01 1nd5A1 ILE 332 H 0.01 0.72 0.09 -0.55 8.25 8.52 1nd5A1 ILE 332 HA 0.04 0.11 0.66 -0.75 4.18 4.24 1nd5A1 ILE 332 HB 0.02 0.02 0.19 -0.04 1.89 2.08 1nd5A1 ILE 332 HG12 0.03 0.00 0.02 -0.04 1.49 1.50 1nd5A1 ILE 332 HG13 0.01 0.21 0.10 -0.04 1.21 1.48 1nd5A1 ILE 332 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1nd5A1 ILE 332 HD13 0.03 -0.05 -0.04 -0.04 0.88 0.78 1nd5A1 PRO 333 HA 0.06 -0.01 0.34 -0.51 4.44 4.32 1nd5A1 PRO 333 HB2 0.18 -0.32 -0.02 -0.04 2.28 2.07 1nd5A1 PRO 333 HB3 0.17 0.21 0.11 -0.04 2.02 2.47 1nd5A1 PRO 333 HG2 0.11 -0.08 0.07 -0.04 2.03 2.09 1nd5A1 PRO 333 HG3 0.25 0.09 0.13 -0.04 2.03 2.46 1nd5A1 PRO 333 HD2 0.07 0.05 0.11 -0.04 3.68 3.87 1nd5A1 PRO 333 HD3 0.11 0.38 0.35 -0.04 3.65 4.45 1nd5A1 GLN 334 H 0.04 0.11 0.13 -0.55 8.47 8.21 1nd5A1 GLN 334 HA 0.03 0.24 0.74 -0.75 4.36 4.62 1nd5A1 GLN 334 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 1nd5A1 GLN 334 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 1nd5A1 GLN 334 HG2 0.02 0.13 -0.03 -0.04 2.40 2.47 1nd5A1 GLN 334 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 1nd5A1 GLN 334 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1nd5A1 GLN 334 HE22 0.01 0.04 -0.04 -0.04 7.69 7.65 1nd5A1 ASP 335 H 0.07 0.04 -0.26 -0.55 8.40 7.70 1nd5A1 ASP 335 HA 0.08 0.11 0.33 -0.75 4.63 4.39 1nd5A1 ASP 335 HB2 0.03 0.33 0.01 -0.04 2.71 3.04 1nd5A1 ASP 335 HB3 0.02 -0.04 0.04 -0.04 2.70 2.68 1nd5A1 TRP 336 H 0.25 0.29 0.00 -0.55 7.97 7.97 1nd5A1 TRP 336 HA -0.03 0.11 0.33 -0.75 4.62 4.28 1nd5A1 TRP 336 HB2 -0.07 0.10 0.14 -0.04 3.23 3.36 1nd5A1 TRP 336 HB3 -0.08 -0.07 0.10 -0.04 3.23 3.13 1nd5A1 TRP 336 HD1 -0.03 0.19 0.14 -0.04 7.22 7.47 1nd5A1 TRP 336 HE1 -0.00 0.52 0.23 -0.04 10.20 10.90 1nd5A1 TRP 336 HE3 -0.11 -0.08 -0.15 -0.04 7.59 7.21 1nd5A1 TRP 336 HZ2 -0.11 -0.03 -0.03 -0.04 7.44 7.23 1nd5A1 TRP 336 HZ3 -0.10 0.01 -0.05 -0.04 7.13 6.95 1nd5A1 TRP 336 HH2 -0.11 -0.06 -0.19 -0.04 7.19 6.79 1nd5A1 SER 337 H 0.26 0.09 -0.19 -0.55 8.46 8.07 1nd5A1 SER 337 HA -0.09 0.10 0.41 -0.75 4.49 4.17 1nd5A1 SER 337 HB2 0.09 -0.05 0.11 -0.04 3.95 4.06 1nd5A1 SER 337 HB3 0.05 0.04 -0.01 -0.04 3.93 3.96 1nd5A1 THR 338 H 0.01 0.10 -0.03 -0.55 8.28 7.81 1nd5A1 THR 338 HA -0.04 0.02 0.42 -0.75 4.39 4.04 1nd5A1 THR 338 HB -0.01 0.08 0.09 -0.04 4.32 4.44 1nd5A1 THR 338 HG23 -0.02 0.00 0.00 -0.04 1.22 1.16 1nd5A1 GLU 339 H -0.08 0.52 -0.28 -0.55 8.60 8.21 1nd5A1 GLU 339 HA -0.08 0.06 0.42 -0.75 4.29 3.94 1nd5A1 GLU 339 HB2 -0.13 0.05 -0.04 -0.04 2.09 1.93 1nd5A1 GLU 339 HB3 -0.10 -0.01 -0.00 -0.04 1.99 1.84 1nd5A1 GLU 339 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 1nd5A1 GLU 339 HG3 -0.02 0.03 -0.09 -0.04 2.34 2.22 1nd5A1 CYS 340 H -0.29 0.46 -0.31 -0.55 8.50 7.81 1nd5A1 CYS 340 HA -0.28 0.01 0.66 -0.75 4.58 4.22 1nd5A1 CYS 340 HB2 -0.52 0.21 0.24 -0.04 2.97 2.86 1nd5A1 CYS 340 HB3 -0.40 -0.19 0.19 -0.04 2.97 2.54 1nd5A1 MET 341 H -0.13 0.38 -0.20 -0.55 8.47 7.98 1nd5A1 MET 341 HA -0.07 -0.04 0.57 -0.75 4.52 4.22 1nd5A1 MET 341 HB2 -0.06 0.20 0.19 -0.04 2.15 2.45 1nd5A1 MET 341 HB3 -0.04 -0.08 0.05 -0.04 2.03 1.91 1nd5A1 MET 341 HG2 -0.05 -0.05 0.05 -0.04 2.63 2.54 1nd5A1 MET 341 HG3 -0.08 0.12 0.09 -0.04 2.56 2.65 1nd5A1 MET 341 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.04 1nd5A1 THR 342 H -0.05 0.10 0.10 -0.55 8.28 7.89 1nd5A1 THR 342 HA -0.04 0.32 0.74 -0.75 4.39 4.65 1nd5A1 THR 342 HB -0.04 0.04 -0.10 -0.04 4.32 4.18 1nd5A1 THR 342 HG23 -0.03 -0.00 -0.01 -0.04 1.22 1.14