============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 6 0.840 12.142 36.476 -49.961 -99.200 -91.000 HIS 18 0.900 15.994 34.839 -69.515 -99.200 -91.000 PHE 19 1.000 24.307 39.807 -65.933 -99.200 -91.000 HIS 25 0.900 28.628 49.045 -59.048 -99.200 -91.000 TYR 29 0.840 21.762 35.890 -62.663 -99.200 -91.000 PHE 32 1.000 7.510 44.041 -66.868 -99.200 -91.000 HIS 34 0.900 6.309 35.981 -58.981 -99.200 -91.000 PHE 38 1.000 3.416 37.444 -48.737 -99.200 -91.000 PHE 44 1.000 3.651 42.064 -40.039 -99.200 -91.000 PHE 54 1.000 7.234 44.843 -36.737 -99.200 -91.000 TRP 63 1.040 10.076 60.006 -41.651 -99.200 -91.000 TRP6 63 1.020 11.243 59.670 -43.679 -99.200 -91.000 PHE 64 1.000 7.476 55.687 -45.712 -99.200 -91.000 HIS 66 0.900 3.593 59.987 -37.121 -99.200 -91.000 PHE 73 1.000 9.361 59.578 -36.496 -99.200 -91.000 HIS 77 0.900 11.717 57.375 -33.467 -99.200 -91.000 HIS 80 0.900 21.764 56.165 -38.528 -99.200 -91.000 TRP 82 1.040 13.910 56.473 -45.858 -99.200 -91.000 TRP6 82 1.020 13.215 56.806 -48.083 -99.200 -91.000 TRP 85 1.040 18.270 58.005 -51.099 -99.200 -91.000 TRP6 85 1.020 18.812 58.028 -53.404 -99.200 -91.000 PHE 87 1.000 27.325 62.472 -46.232 -99.200 -91.000 TRP 90 1.040 26.539 68.178 -45.011 -99.200 -91.000 TRP6 90 1.020 26.595 70.539 -44.947 -99.200 -91.000 TYR 96 0.840 31.071 68.508 -47.672 -99.200 -91.000 HIS 97 0.900 32.762 75.333 -47.067 -99.200 -91.000 PHE 104 1.000 27.755 59.529 -50.789 -99.200 -91.000 HIS 106 0.900 28.357 54.223 -56.509 -99.200 -91.000 PHE 114 1.000 35.860 58.282 -49.776 -99.200 -91.000 TYR 118 0.840 30.049 57.540 -46.736 -99.200 -91.000 HIS 119 0.900 31.515 54.028 -43.164 -99.200 -91.000 PHE 125 1.000 23.104 65.083 -43.131 -99.200 -91.000 HIS 131 0.900 22.085 67.080 -30.974 -99.200 -91.000 PHE 135 1.000 23.305 70.341 -41.290 -99.200 -91.000 TYR 139 0.840 22.216 71.631 -46.113 -99.200 -91.000 TYR 146 0.840 7.822 55.677 -50.947 -99.200 -91.000 TRP 150 1.040 2.315 56.895 -49.196 -99.200 -91.000 TRP6 150 1.020 2.529 55.303 -47.457 -99.200 -91.000 TRP 153 1.040 -0.466 64.637 -55.888 -99.200 -91.000 TRP6 153 1.020 0.616 62.656 -56.616 -99.200 -91.000 HIS 154 0.900 3.183 70.641 -52.086 -99.200 -91.000 HIS 174 0.900 -19.001 56.448 -50.511 -99.200 -91.000 TYR 176 0.840 -19.184 46.121 -50.147 -99.200 -91.000 TRP 185 1.040 5.175 57.490 -61.913 -99.200 -91.000 TRP6 185 1.020 7.296 56.483 -61.691 -99.200 -91.000 HIS 199 0.900 8.236 50.344 -51.888 -99.200 -91.000 TYR 202 0.840 -0.582 52.637 -50.692 -99.200 -91.000 PHE 204 1.000 -5.607 50.955 -48.409 -99.200 -91.000 TYR 205 0.840 -11.998 43.453 -53.316 -99.200 -91.000 TYR 216 0.840 3.046 47.629 -61.176 -99.200 -91.000 PHE 223 1.000 19.966 38.275 -49.200 -99.200 -91.000 PHE 228 1.000 14.591 45.795 -43.960 -99.200 -91.000 TYR 233 0.840 3.742 49.218 -49.099 -99.200 -91.000 HIS 238 0.900 -2.034 42.959 -39.786 -99.200 -91.000 HIS 242 0.900 -6.356 49.394 -34.199 -99.200 -91.000 PHE 251 1.000 1.683 43.134 -49.248 -99.200 -91.000 HIS 253 0.900 5.581 42.965 -52.641 -99.200 -91.000 PHE 255 1.000 7.646 41.742 -56.032 -99.200 -91.000 HIS 259 0.900 16.257 44.687 -59.196 -99.200 -91.000 TYR 261 0.840 21.096 44.907 -57.498 -99.200 -91.000 HIS 264 0.900 22.432 41.207 -52.793 -99.200 -91.000 HIS 289 0.900 -9.677 51.374 -32.233 -99.200 -91.000 PHE 292 1.000 -3.410 59.274 -41.172 -99.200 -91.000 PHE 294 1.000 -1.921 52.926 -33.637 -99.200 -91.000 TYR 304 0.840 11.126 37.828 -36.657 -99.200 -91.000 TYR 307 0.840 16.501 28.949 -39.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1njdA1 MET 1 HA 0.06 -0.00 0.16 -0.75 4.52 3.99 1njdA1 MET 1 HB2 0.07 -0.06 -0.05 -0.04 2.15 2.07 1njdA1 MET 1 HB3 0.08 -0.08 -0.03 -0.04 2.03 1.95 1njdA1 MET 1 HG2 0.05 0.01 -0.01 -0.04 2.63 2.64 1njdA1 MET 1 HG3 0.06 0.06 -0.09 -0.04 2.56 2.54 1njdA1 MET 1 HE3 0.06 0.03 -0.30 -0.04 2.10 1.84 1njdA1 LEU 2 H 0.09 0.15 0.07 -0.55 8.37 8.14 1njdA1 LEU 2 HA 0.14 0.14 0.51 -0.75 4.35 4.39 1njdA1 LEU 2 HB2 0.11 0.07 0.04 -0.04 1.64 1.82 1njdA1 LEU 2 HB3 0.12 -0.02 0.03 -0.04 1.64 1.73 1njdA1 LEU 2 HG 0.30 -0.06 -0.16 -0.04 1.64 1.68 1njdA1 LEU 2 HD13 0.18 0.00 -0.00 -0.04 0.93 1.06 1njdA1 LEU 2 HD23 0.08 0.05 -0.42 -0.04 0.89 0.56 1njdA1 GLU 3 H 0.13 0.13 -0.08 -0.55 8.60 8.24 1njdA1 GLU 3 HA 0.35 0.14 0.46 -0.75 4.29 4.48 1njdA1 GLU 3 HB2 0.14 -0.03 0.08 -0.04 2.09 2.24 1njdA1 GLU 3 HB3 0.10 0.05 -0.01 -0.04 1.99 2.09 1njdA1 GLU 3 HG2 0.11 0.06 -0.12 -0.04 2.34 2.34 1njdA1 GLU 3 HG3 0.14 0.01 -0.14 -0.04 2.34 2.30 1njdA1 GLN 4 H 0.13 0.31 -0.79 -0.55 8.47 7.58 1njdA1 GLN 4 HA 0.10 0.01 0.27 -0.75 4.36 3.99 1njdA1 GLN 4 HB2 0.07 0.16 0.05 -0.04 2.15 2.39 1njdA1 GLN 4 HB3 0.06 0.08 0.06 -0.04 2.02 2.17 1njdA1 GLN 4 HG2 0.04 0.07 0.01 -0.04 2.40 2.47 1njdA1 GLN 4 HG3 0.04 -0.08 -0.07 -0.04 2.39 2.24 1njdA1 GLN 4 HE21 0.03 0.07 -0.02 -0.04 6.97 7.00 1njdA1 GLN 4 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 1njdA1 PRO 5 HA 0.04 0.03 0.36 -0.51 4.44 4.36 1njdA1 PRO 5 HB2 -0.05 -0.00 -0.02 -0.04 2.28 2.17 1njdA1 PRO 5 HB3 -0.13 -0.04 0.10 -0.04 2.02 1.92 1njdA1 PRO 5 HG2 -0.33 0.20 0.16 -0.04 2.03 2.02 1njdA1 PRO 5 HG3 -0.10 0.00 0.13 -0.04 2.03 2.02 1njdA1 PRO 5 HD2 0.18 0.33 -0.07 -0.04 3.68 4.07 1njdA1 PRO 5 HD3 0.05 0.17 0.08 -0.04 3.65 3.92 1njdA1 TYR 6 H 0.37 0.34 -0.33 -0.55 8.29 8.12 1njdA1 TYR 6 HA 0.15 0.00 0.39 -0.75 4.56 4.35 1njdA1 TYR 6 HB2 0.24 -0.03 0.04 -0.04 3.06 3.28 1njdA1 TYR 6 HB3 0.15 0.18 0.12 -0.04 2.98 3.38 1njdA1 TYR 6 HD2 0.11 -0.00 -0.11 -0.04 7.15 7.10 1njdA1 TYR 6 HE2 0.08 0.07 -0.04 -0.04 6.85 6.92 1njdA1 LEU 7 H 0.19 0.40 -0.06 -0.55 8.37 8.35 1njdA1 LEU 7 HA -0.11 -0.00 0.35 -0.75 4.35 3.83 1njdA1 LEU 7 HB2 0.05 0.10 0.11 -0.04 1.64 1.86 1njdA1 LEU 7 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 1njdA1 LEU 7 HG 0.19 0.03 -0.00 -0.04 1.64 1.82 1njdA1 LEU 7 HD13 0.06 0.02 -0.02 -0.04 0.93 0.94 1njdA1 LEU 7 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.94 1njdA1 ASP 8 H 0.01 0.63 -0.20 -0.55 8.40 8.30 1njdA1 ASP 8 HA -0.03 0.01 0.37 -0.75 4.63 4.23 1njdA1 ASP 8 HB2 0.02 0.10 0.17 -0.04 2.71 2.96 1njdA1 ASP 8 HB3 0.01 -0.04 0.03 -0.04 2.70 2.66 1njdA1 LEU 9 H -0.08 0.65 -0.13 -0.55 8.37 8.26 1njdA1 LEU 9 HA -0.34 -0.04 0.27 -0.75 4.35 3.49 1njdA1 LEU 9 HB2 -0.11 0.17 0.19 -0.04 1.64 1.85 1njdA1 LEU 9 HB3 -0.33 0.13 0.11 -0.04 1.64 1.51 1njdA1 LEU 9 HG -0.45 -0.01 -0.07 -0.04 1.64 1.07 1njdA1 LEU 9 HD13 -0.34 -0.02 -0.10 -0.04 0.93 0.43 1njdA1 LEU 9 HD23 -0.51 -0.03 -0.14 -0.04 0.89 0.17 1njdA1 ALA 10 H -0.32 0.55 -0.22 -0.55 8.40 7.87 1njdA1 ALA 10 HA -0.21 -0.08 0.31 -0.75 4.34 3.61 1njdA1 ALA 10 HB3 -0.24 0.03 0.02 -0.04 1.41 1.17 1njdA1 LYS 11 H -0.11 0.61 -0.08 -0.55 8.42 8.28 1njdA1 LYS 11 HA -0.07 0.03 0.45 -0.75 4.32 3.98 1njdA1 LYS 11 HB2 -0.05 0.08 0.17 -0.04 1.87 2.02 1njdA1 LYS 11 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.65 1njdA1 LYS 11 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 1njdA1 LYS 11 HG3 -0.05 0.29 0.08 -0.04 1.46 1.74 1njdA1 LYS 11 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1njdA1 LYS 11 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.63 1njdA1 LYS 11 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1njdA1 LYS 11 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1njdA1 LYS 12 H -0.10 0.68 -0.02 -0.55 8.42 8.43 1njdA1 LYS 12 HA -0.05 -0.03 0.36 -0.75 4.32 3.83 1njdA1 LYS 12 HB2 -0.06 0.04 0.09 -0.04 1.87 1.89 1njdA1 LYS 12 HB3 -0.16 0.12 0.10 -0.04 1.79 1.81 1njdA1 LYS 12 HG2 -0.06 -0.01 -0.17 -0.04 1.46 1.19 1njdA1 LYS 12 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.40 1njdA1 LYS 12 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.68 1njdA1 LYS 12 HD3 -0.05 0.00 -0.04 -0.04 1.68 1.56 1njdA1 LYS 12 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1njdA1 LYS 12 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 1njdA1 VAL 13 H -0.14 0.53 -0.30 -0.55 8.24 7.78 1njdA1 VAL 13 HA -0.07 0.00 0.23 -0.75 4.13 3.54 1njdA1 VAL 13 HB -0.10 0.11 0.03 -0.04 2.12 2.11 1njdA1 VAL 13 HG13 -0.02 -0.06 -0.10 -0.04 0.97 0.75 1njdA1 VAL 13 HG23 -0.19 0.11 -0.06 -0.04 0.95 0.77 1njdA1 LEU 14 H -0.10 0.41 -0.31 -0.55 8.37 7.82 1njdA1 LEU 14 HA -0.21 -0.02 0.44 -0.75 4.35 3.81 1njdA1 LEU 14 HB2 -0.09 0.16 0.19 -0.04 1.64 1.86 1njdA1 LEU 14 HB3 -0.11 -0.08 0.07 -0.04 1.64 1.49 1njdA1 LEU 14 HG -0.08 0.18 0.03 -0.04 1.64 1.73 1njdA1 LEU 14 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 1njdA1 LEU 14 HD23 -0.10 -0.03 -0.02 -0.04 0.89 0.70 1njdA1 ASP 15 H -0.08 0.33 -0.41 -0.55 8.40 7.69 1njdA1 ASP 15 HA -0.09 0.15 0.95 -0.75 4.63 4.89 1njdA1 ASP 15 HB2 -0.04 -0.06 0.19 -0.04 2.71 2.76 1njdA1 ASP 15 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.59 1njdA1 GLU 16 H -0.03 0.38 0.24 -0.55 8.60 8.65 1njdA1 GLU 16 HA 0.05 0.07 0.51 -0.75 4.29 4.17 1njdA1 GLU 16 HB2 0.01 0.04 0.08 -0.04 2.09 2.19 1njdA1 GLU 16 HB3 0.07 -0.04 0.10 -0.04 1.99 2.08 1njdA1 GLU 16 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 1njdA1 GLU 16 HG3 0.04 0.01 0.03 -0.04 2.34 2.37 1njdA1 GLY 17 H -0.03 0.15 -0.46 -0.55 8.43 7.54 1njdA1 GLY 17 HA2 0.11 0.13 0.42 -0.51 4.01 4.16 1njdA1 GLY 17 HA3 0.03 0.18 0.26 -0.51 4.01 3.97 1njdA1 HIS 18 H 0.25 0.43 0.32 -0.55 8.41 8.86 1njdA1 HIS 18 HA 0.15 0.17 0.98 -0.75 4.63 5.18 1njdA1 HIS 18 HB2 0.06 -0.03 0.13 -0.04 3.26 3.38 1njdA1 HIS 18 HB3 0.09 0.02 -0.00 -0.04 3.20 3.26 1njdA1 HIS 18 HD2 0.05 -0.05 0.03 -0.04 6.97 6.95 1njdA1 HIS 18 HE1 0.02 -0.03 0.01 -0.04 7.75 7.70 1njdA1 PHE 19 H 0.34 0.13 0.17 -0.55 8.34 8.43 1njdA1 PHE 19 HA -0.08 0.29 0.70 -0.75 4.62 4.78 1njdA1 PHE 19 HB2 0.08 0.01 0.16 -0.04 3.15 3.35 1njdA1 PHE 19 HB3 0.01 -0.04 0.15 -0.04 3.06 3.15 1njdA1 PHE 19 HD2 -0.24 0.01 -0.26 -0.04 7.28 6.75 1njdA1 PHE 19 HE2 -0.14 -0.03 -0.09 -0.04 7.38 7.08 1njdA1 PHE 19 HZ -0.09 -0.07 0.03 -0.04 7.32 7.14 1njdA1 LYS 20 H -0.45 0.59 0.38 -0.55 8.42 8.39 1njdA1 LYS 20 HA 0.07 0.17 0.82 -0.75 4.32 4.62 1njdA1 LYS 20 HB2 -0.01 0.05 -0.13 -0.04 1.87 1.75 1njdA1 LYS 20 HB3 -0.13 -0.11 0.03 -0.04 1.79 1.54 1njdA1 LYS 20 HG2 -0.08 0.29 -0.00 -0.04 1.46 1.63 1njdA1 LYS 20 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 1njdA1 LYS 20 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 1njdA1 LYS 20 HD3 -0.11 -0.08 -0.07 -0.04 1.68 1.38 1njdA1 LYS 20 HE2 -0.08 0.10 0.01 -0.04 2.99 2.97 1njdA1 LYS 20 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1njdA1 PRO 21 HA -0.05 0.06 0.71 -0.51 4.44 4.65 1njdA1 PRO 21 HB2 0.03 0.03 -0.04 -0.04 2.28 2.26 1njdA1 PRO 21 HB3 0.08 0.02 0.06 -0.04 2.02 2.15 1njdA1 PRO 21 HG2 0.08 0.05 0.03 -0.04 2.03 2.14 1njdA1 PRO 21 HG3 0.22 0.03 -0.04 -0.04 2.03 2.20 1njdA1 PRO 21 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1njdA1 PRO 21 HD3 0.13 0.20 0.14 -0.04 3.65 4.08 1njdA1 ASP 22 H 0.00 0.24 0.07 -0.55 8.40 8.17 1njdA1 ASP 22 HA -0.03 0.19 0.55 -0.75 4.63 4.59 1njdA1 ASP 22 HB2 -0.05 -0.08 0.11 -0.04 2.71 2.65 1njdA1 ASP 22 HB3 -0.16 0.14 -0.28 -0.04 2.70 2.36 1njdA1 ARG 23 H 0.03 0.17 0.12 -0.55 8.46 8.23 1njdA1 ARG 23 HA 0.04 0.13 0.45 -0.75 4.34 4.21 1njdA1 ARG 23 HB2 0.05 0.06 0.10 -0.04 1.90 2.07 1njdA1 ARG 23 HB3 0.05 0.03 0.13 -0.04 1.80 1.97 1njdA1 ARG 23 HG2 0.08 -0.13 0.09 -0.04 1.67 1.66 1njdA1 ARG 23 HG3 0.06 0.04 -0.20 -0.04 1.67 1.53 1njdA1 ARG 23 HD2 0.08 0.05 0.02 -0.04 3.22 3.33 1njdA1 ARG 23 HD3 0.08 0.01 0.03 -0.04 3.22 3.30 1njdA1 THR 24 H 0.09 0.05 -0.20 -0.55 8.28 7.67 1njdA1 THR 24 HA -0.07 0.25 0.49 -0.75 4.39 4.30 1njdA1 THR 24 HB -0.07 -0.09 0.03 -0.04 4.32 4.15 1njdA1 THR 24 HG23 -0.10 0.04 -0.04 -0.04 1.22 1.08 1njdA1 HIS 25 H 0.11 0.48 -0.53 -0.55 8.41 7.92 1njdA1 HIS 25 HA 0.05 0.05 0.23 -0.75 4.63 4.21 1njdA1 HIS 25 HB2 0.04 -0.04 0.15 -0.04 3.26 3.37 1njdA1 HIS 25 HB3 0.06 0.05 0.04 -0.04 3.20 3.32 1njdA1 HIS 25 HD2 0.12 -0.03 -0.03 -0.04 6.97 6.98 1njdA1 HIS 25 HE1 -0.06 -0.16 -0.00 -0.04 7.75 7.48 1njdA1 THR 26 H 0.27 0.20 -0.73 -0.55 8.28 7.47 1njdA1 THR 26 HA 0.10 0.14 0.98 -0.75 4.39 4.86 1njdA1 THR 26 HB 0.27 -0.04 0.09 -0.04 4.32 4.59 1njdA1 THR 26 HG23 0.09 0.03 0.04 -0.04 1.22 1.34 1njdA1 GLY 27 H 0.07 0.12 0.14 -0.55 8.43 8.21 1njdA1 GLY 27 HA2 -0.27 0.10 0.50 -0.51 4.01 3.83 1njdA1 GLY 27 HA3 -0.17 0.05 0.33 -0.51 4.01 3.71 1njdA1 THR 28 H -0.97 0.53 0.34 -0.55 8.28 7.63 1njdA1 THR 28 HA -0.48 0.09 0.90 -0.75 4.39 4.15 1njdA1 THR 28 HB -0.35 -0.05 -0.18 -0.04 4.32 3.69 1njdA1 THR 28 HG23 -0.69 -0.00 -0.29 -0.04 1.22 0.20 1njdA1 TYR 29 H -0.15 0.51 0.16 -0.55 8.29 8.26 1njdA1 TYR 29 HA -0.11 0.21 0.56 -0.75 4.56 4.47 1njdA1 TYR 29 HB2 -0.08 -0.08 0.16 -0.04 3.06 3.02 1njdA1 TYR 29 HB3 -0.04 0.17 -0.06 -0.04 2.98 3.01 1njdA1 TYR 29 HD2 -0.00 -0.01 -0.24 -0.04 7.15 6.85 1njdA1 TYR 29 HE2 0.11 -0.04 -0.03 -0.04 6.85 6.85 1njdA1 SER 30 H 0.04 0.60 0.16 -0.55 8.46 8.71 1njdA1 SER 30 HA 0.03 0.30 1.24 -0.75 4.49 5.30 1njdA1 SER 30 HB2 0.02 0.02 -0.05 -0.04 3.95 3.89 1njdA1 SER 30 HB3 -0.04 -0.06 -0.10 -0.04 3.93 3.68 1njdA1 ILE 31 H 0.04 0.50 0.29 -0.55 8.25 8.53 1njdA1 ILE 31 HA 0.06 0.12 0.65 -0.75 4.18 4.25 1njdA1 ILE 31 HB -0.04 -0.01 -0.14 -0.04 1.89 1.65 1njdA1 ILE 31 HG12 -0.04 -0.04 -0.14 -0.04 1.49 1.23 1njdA1 ILE 31 HG13 0.03 0.03 0.02 -0.04 1.21 1.25 1njdA1 ILE 31 HG23 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1njdA1 ILE 31 HD13 0.03 0.04 -0.23 -0.04 0.88 0.68 1njdA1 PHE 32 H 0.16 0.25 0.14 -0.55 8.34 8.33 1njdA1 PHE 32 HA 0.02 0.32 0.96 -0.75 4.62 5.18 1njdA1 PHE 32 HB2 -0.00 -0.03 -0.04 -0.04 3.15 3.03 1njdA1 PHE 32 HB3 0.00 0.01 0.12 -0.04 3.06 3.15 1njdA1 PHE 32 HD2 0.02 0.01 -0.17 -0.04 7.28 7.10 1njdA1 PHE 32 HE2 0.04 -0.03 -0.00 -0.04 7.38 7.34 1njdA1 PHE 32 HZ 0.05 -0.02 -0.00 -0.04 7.32 7.31 1njdA1 GLY 33 H -0.35 0.48 0.13 -0.55 8.43 8.14 1njdA1 GLY 33 HA2 -0.28 0.15 0.51 -0.51 4.01 3.88 1njdA1 GLY 33 HA3 -0.26 0.04 0.48 -0.51 4.01 3.75 1njdA1 HIS 34 H 0.02 0.32 0.28 -0.55 8.41 8.48 1njdA1 HIS 34 HA -0.03 0.16 0.66 -0.75 4.63 4.66 1njdA1 HIS 34 HB2 -0.04 0.09 -0.34 -0.04 3.26 2.93 1njdA1 HIS 34 HB3 0.10 -0.11 -0.08 -0.04 3.20 3.06 1njdA1 HIS 34 HD2 0.10 -0.06 -0.28 -0.04 6.97 6.68 1njdA1 HIS 34 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 1njdA1 GLN 35 H -0.66 0.28 0.18 -0.55 8.47 7.73 1njdA1 GLN 35 HA -0.10 0.36 1.11 -0.75 4.36 4.98 1njdA1 GLN 35 HB2 -0.14 -0.04 -0.16 -0.04 2.15 1.77 1njdA1 GLN 35 HB3 -0.18 -0.01 0.02 -0.04 2.02 1.82 1njdA1 GLN 35 HG2 -0.15 0.02 -0.14 -0.04 2.40 2.10 1njdA1 GLN 35 HG3 -0.13 0.00 -0.10 -0.04 2.39 2.12 1njdA1 GLN 35 HE21 -0.10 0.00 -0.09 -0.04 6.97 6.74 1njdA1 GLN 35 HE22 -0.12 -0.00 -0.14 -0.04 7.69 7.39 1njdA1 MET 36 H -0.09 0.57 0.32 -0.55 8.47 8.73 1njdA1 MET 36 HA -0.17 0.13 0.57 -0.75 4.52 4.30 1njdA1 MET 36 HB2 -0.21 0.01 0.13 -0.04 2.15 2.05 1njdA1 MET 36 HB3 0.05 0.08 -0.01 -0.04 2.03 2.11 1njdA1 MET 36 HG2 0.25 0.06 -0.03 -0.04 2.63 2.87 1njdA1 MET 36 HG3 0.07 -0.03 -0.11 -0.04 2.56 2.45 1njdA1 MET 36 HE3 0.58 -0.02 -0.13 -0.04 2.10 2.49 1njdA1 ARG 37 H -0.31 0.25 0.22 -0.55 8.46 8.06 1njdA1 ARG 37 HA -0.25 0.33 1.06 -0.75 4.34 4.72 1njdA1 ARG 37 HB2 -0.09 -0.00 -0.04 -0.04 1.90 1.73 1njdA1 ARG 37 HB3 -0.14 -0.01 -0.04 -0.04 1.80 1.57 1njdA1 ARG 37 HG2 -0.15 -0.06 -0.04 -0.04 1.67 1.38 1njdA1 ARG 37 HG3 -0.13 0.03 -0.04 -0.04 1.67 1.49 1njdA1 ARG 37 HD2 -0.07 0.02 -0.07 -0.04 3.22 3.05 1njdA1 ARG 37 HD3 -0.06 0.00 -0.11 -0.04 3.22 3.01 1njdA1 PHE 38 H 0.13 0.53 0.34 -0.55 8.34 8.79 1njdA1 PHE 38 HA 0.07 0.20 0.93 -0.75 4.62 5.07 1njdA1 PHE 38 HB2 0.19 -0.07 0.16 -0.04 3.15 3.38 1njdA1 PHE 38 HB3 0.09 0.08 -0.00 -0.04 3.06 3.19 1njdA1 PHE 38 HD2 0.18 0.12 -0.03 -0.04 7.28 7.51 1njdA1 PHE 38 HE2 0.22 -0.04 -0.09 -0.04 7.38 7.43 1njdA1 PHE 38 HZ 0.26 -0.05 -0.12 -0.04 7.32 7.36 1njdA1 ASP 39 H 0.14 0.24 0.12 -0.55 8.40 8.34 1njdA1 ASP 39 HA 0.10 0.10 0.68 -0.75 4.63 4.76 1njdA1 ASP 39 HB2 0.06 0.03 0.08 -0.04 2.71 2.84 1njdA1 ASP 39 HB3 0.09 0.01 0.19 -0.04 2.70 2.95 1njdA1 LEU 40 H 0.12 0.62 0.37 -0.55 8.37 8.93 1njdA1 LEU 40 HA 0.15 0.21 0.46 -0.75 4.35 4.42 1njdA1 LEU 40 HB2 0.02 0.15 0.01 -0.04 1.64 1.78 1njdA1 LEU 40 HB3 0.09 -0.03 0.06 -0.04 1.64 1.73 1njdA1 LEU 40 HG 0.16 -0.01 0.03 -0.04 1.64 1.78 1njdA1 LEU 40 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.82 1njdA1 LEU 40 HD23 0.11 -0.01 0.01 -0.04 0.89 0.95 1njdA1 SER 41 H 0.08 0.12 -0.24 -0.55 8.46 7.88 1njdA1 SER 41 HA 0.10 0.12 0.47 -0.75 4.49 4.43 1njdA1 SER 41 HB2 0.06 0.01 0.16 -0.04 3.95 4.14 1njdA1 SER 41 HB3 0.06 0.11 0.11 -0.04 3.93 4.16 1njdA1 LYS 42 H 0.11 0.27 -0.63 -0.55 8.42 7.61 1njdA1 LYS 42 HA 0.07 0.15 0.86 -0.75 4.32 4.65 1njdA1 LYS 42 HB2 0.10 0.17 0.06 -0.04 1.87 2.16 1njdA1 LYS 42 HB3 0.08 -0.06 0.09 -0.04 1.79 1.85 1njdA1 LYS 42 HG2 0.07 -0.11 -0.16 -0.04 1.46 1.23 1njdA1 LYS 42 HG3 0.07 -0.04 0.00 -0.04 1.46 1.45 1njdA1 LYS 42 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1njdA1 LYS 42 HD3 0.06 0.05 0.05 -0.04 1.68 1.80 1njdA1 LYS 42 HE2 0.06 0.08 -0.37 -0.04 2.99 2.71 1njdA1 LYS 42 HE3 0.05 -0.06 -0.10 -0.04 2.99 2.84 1njdA1 GLY 43 H 0.13 0.32 -0.03 -0.55 8.43 8.30 1njdA1 GLY 43 HA2 0.11 0.06 0.28 -0.51 4.01 3.95 1njdA1 GLY 43 HA3 0.10 0.10 0.64 -0.51 4.01 4.33 1njdA1 PHE 44 H 0.16 0.56 0.11 -0.55 8.34 8.62 1njdA1 PHE 44 HA 0.02 0.17 0.75 -0.75 4.62 4.81 1njdA1 PHE 44 HB2 -0.14 -0.05 -0.06 -0.04 3.15 2.86 1njdA1 PHE 44 HB3 -0.17 -0.02 -0.06 -0.04 3.06 2.77 1njdA1 PHE 44 HD2 -0.22 0.00 -0.15 -0.04 7.28 6.86 1njdA1 PHE 44 HE2 0.02 -0.02 -0.26 -0.04 7.38 7.07 1njdA1 PHE 44 HZ 0.07 0.06 -0.06 -0.04 7.32 7.36 1njdA1 PRO 45 HA -0.13 0.10 0.29 -0.51 4.44 4.20 1njdA1 PRO 45 HB2 -0.70 -0.03 0.09 -0.04 2.28 1.59 1njdA1 PRO 45 HB3 -0.38 0.04 -0.03 -0.04 2.02 1.60 1njdA1 PRO 45 HG2 -0.76 0.01 -0.09 -0.04 2.03 1.15 1njdA1 PRO 45 HG3 -0.50 0.02 0.01 -0.04 2.03 1.52 1njdA1 PRO 45 HD2 -0.82 0.05 0.15 -0.04 3.68 3.02 1njdA1 PRO 45 HD3 -0.17 0.29 0.12 -0.04 3.65 3.85 1njdA1 LEU 46 H -0.05 0.64 -0.08 -0.55 8.37 8.34 1njdA1 LEU 46 HA -0.16 0.06 0.68 -0.75 4.35 4.17 1njdA1 LEU 46 HB2 0.06 -0.06 -0.05 -0.04 1.64 1.56 1njdA1 LEU 46 HB3 -0.24 0.06 0.08 -0.04 1.64 1.50 1njdA1 LEU 46 HG -0.47 0.11 -0.06 -0.04 1.64 1.19 1njdA1 LEU 46 HD13 -0.12 -0.02 0.01 -0.04 0.93 0.76 1njdA1 LEU 46 HD23 -0.84 0.01 0.03 -0.04 0.89 0.06 1njdA1 LEU 47 H -0.13 0.11 0.10 -0.55 8.37 7.91 1njdA1 LEU 47 HA 0.00 -0.02 0.39 -0.75 4.35 3.96 1njdA1 LEU 47 HB2 -0.10 0.06 0.12 -0.04 1.64 1.68 1njdA1 LEU 47 HB3 -0.05 -0.10 -0.04 -0.04 1.64 1.41 1njdA1 LEU 47 HG -0.32 -0.01 0.06 -0.04 1.64 1.33 1njdA1 LEU 47 HD13 -0.51 0.01 -0.06 -0.04 0.93 0.34 1njdA1 LEU 47 HD23 -0.17 -0.00 -0.03 -0.04 0.89 0.64 1njdA1 THR 48 H 0.08 0.08 0.22 -0.55 8.28 8.11 1njdA1 THR 48 HA 0.10 0.18 0.75 -0.75 4.39 4.67 1njdA1 THR 48 HB 0.07 0.13 0.08 -0.04 4.32 4.56 1njdA1 THR 48 HG23 0.14 0.08 -0.03 -0.04 1.22 1.37 1njdA1 THR 49 H 0.01 -0.02 -0.04 -0.55 8.28 7.68 1njdA1 THR 49 HA -0.32 0.19 0.42 -0.75 4.39 3.93 1njdA1 THR 49 HB -0.14 0.12 0.07 -0.04 4.32 4.32 1njdA1 THR 49 HG23 -0.16 0.01 -0.24 -0.04 1.22 0.79 1njdA1 LYS 50 H 0.04 0.21 -0.69 -0.55 8.42 7.42 1njdA1 LYS 50 HA 0.08 0.34 0.19 -0.75 4.32 4.18 1njdA1 LYS 50 HB2 0.04 -0.08 0.03 -0.04 1.87 1.81 1njdA1 LYS 50 HB3 0.05 0.15 -0.08 -0.04 1.79 1.87 1njdA1 LYS 50 HG2 -0.04 -0.11 -0.22 -0.04 1.46 1.05 1njdA1 LYS 50 HG3 -0.05 -0.00 -0.28 -0.04 1.46 1.08 1njdA1 LYS 50 HD2 -0.05 0.02 -0.09 -0.04 1.69 1.53 1njdA1 LYS 50 HD3 -0.20 -0.00 -0.09 -0.04 1.68 1.34 1njdA1 LYS 50 HE2 -0.10 0.05 -0.17 -0.04 2.99 2.73 1njdA1 LYS 50 HE3 -0.14 -0.02 -0.02 -0.04 2.99 2.77 1njdA1 LYS 51 H 0.06 0.27 -0.33 -0.55 8.42 7.86 1njdA1 LYS 51 HA 0.13 0.07 0.45 -0.75 4.32 4.21 1njdA1 LYS 51 HB2 0.03 0.27 0.02 -0.04 1.87 2.15 1njdA1 LYS 51 HB3 0.05 -0.14 0.07 -0.04 1.79 1.73 1njdA1 LYS 51 HG2 0.16 -0.02 -0.14 -0.04 1.46 1.43 1njdA1 LYS 51 HG3 0.03 0.08 -0.05 -0.04 1.46 1.49 1njdA1 LYS 51 HD2 0.06 -0.06 -0.13 -0.04 1.69 1.52 1njdA1 LYS 51 HD3 0.08 -0.04 -0.10 -0.04 1.68 1.57 1njdA1 LYS 51 HE2 0.03 0.05 -0.03 -0.04 2.99 2.99 1njdA1 LYS 51 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1njdA1 VAL 52 H 0.26 0.25 0.19 -0.55 8.24 8.40 1njdA1 VAL 52 HA -0.11 0.23 0.93 -0.75 4.13 4.42 1njdA1 VAL 52 HB -0.16 -0.02 0.13 -0.04 2.12 2.02 1njdA1 VAL 52 HG13 -0.66 -0.02 -0.25 -0.04 0.97 -0.00 1njdA1 VAL 52 HG23 -0.15 0.09 -0.11 -0.04 0.95 0.74 1njdA1 PRO 53 HA 0.05 0.05 0.40 -0.51 4.44 4.43 1njdA1 PRO 53 HB2 0.09 -0.17 0.18 -0.04 2.28 2.34 1njdA1 PRO 53 HB3 0.08 0.11 0.13 -0.04 2.02 2.29 1njdA1 PRO 53 HG2 0.21 -0.02 0.13 -0.04 2.03 2.30 1njdA1 PRO 53 HG3 0.22 0.07 0.11 -0.04 2.03 2.40 1njdA1 PRO 53 HD2 -0.10 0.14 0.23 -0.04 3.68 3.91 1njdA1 PRO 53 HD3 0.05 0.22 0.11 -0.04 3.65 3.99 1njdA1 PHE 54 H 0.08 0.32 0.35 -0.55 8.34 8.54 1njdA1 PHE 54 HA -0.15 0.05 0.35 -0.75 4.62 4.12 1njdA1 PHE 54 HB2 -0.27 0.13 0.17 -0.04 3.15 3.15 1njdA1 PHE 54 HB3 -0.13 0.02 0.11 -0.04 3.06 3.01 1njdA1 PHE 54 HD2 -0.12 0.02 -0.04 -0.04 7.28 7.10 1njdA1 PHE 54 HE2 -0.21 0.07 -0.13 -0.04 7.38 7.07 1njdA1 PHE 54 HZ -0.43 0.03 -0.12 -0.04 7.32 6.75 1njdA1 GLY 55 H 0.05 0.09 -0.27 -0.55 8.43 7.75 1njdA1 GLY 55 HA2 -0.10 0.10 0.39 -0.51 4.01 3.90 1njdA1 GLY 55 HA3 -0.01 0.11 0.29 -0.51 4.01 3.89 1njdA1 LEU 56 H 0.02 0.21 -0.14 -0.55 8.37 7.92 1njdA1 LEU 56 HA -0.01 0.06 0.33 -0.75 4.35 3.98 1njdA1 LEU 56 HB2 0.27 0.16 0.10 -0.04 1.64 2.13 1njdA1 LEU 56 HB3 0.13 -0.07 0.05 -0.04 1.64 1.70 1njdA1 LEU 56 HG 0.10 -0.02 0.10 -0.04 1.64 1.78 1njdA1 LEU 56 HD13 0.16 -0.00 0.07 -0.04 0.93 1.11 1njdA1 LEU 56 HD23 0.05 -0.01 0.08 -0.04 0.89 0.96 1njdA1 ILE 57 H -0.09 0.26 -0.42 -0.55 8.25 7.45 1njdA1 ILE 57 HA -0.00 0.01 0.45 -0.75 4.18 3.88 1njdA1 ILE 57 HB -0.29 0.12 0.15 -0.04 1.89 1.83 1njdA1 ILE 57 HG12 0.13 -0.01 0.03 -0.04 1.49 1.59 1njdA1 ILE 57 HG13 0.14 -0.04 -0.05 -0.04 1.21 1.21 1njdA1 ILE 57 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 1njdA1 ILE 57 HD13 -0.28 -0.00 -0.14 -0.04 0.88 0.41 1njdA1 LYS 58 H -0.54 0.69 0.04 -0.55 8.42 8.06 1njdA1 LYS 58 HA -0.34 0.00 0.26 -0.75 4.32 3.49 1njdA1 LYS 58 HB2 -0.81 0.15 0.17 -0.04 1.87 1.34 1njdA1 LYS 58 HB3 -0.27 0.03 0.14 -0.04 1.79 1.64 1njdA1 LYS 58 HG2 -0.14 -0.06 -0.06 -0.04 1.46 1.16 1njdA1 LYS 58 HG3 -0.29 -0.04 0.01 -0.04 1.46 1.10 1njdA1 LYS 58 HD2 -0.01 0.10 0.08 -0.04 1.69 1.82 1njdA1 LYS 58 HD3 -0.19 -0.04 -0.02 -0.04 1.68 1.39 1njdA1 LYS 58 HE2 -0.12 -0.05 0.05 -0.04 2.99 2.83 1njdA1 LYS 58 HE3 -0.05 -0.08 0.11 -0.04 2.99 2.94 1njdA1 SER 59 H -0.17 0.58 -0.10 -0.55 8.46 8.22 1njdA1 SER 59 HA -0.11 0.03 0.43 -0.75 4.49 4.09 1njdA1 SER 59 HB2 -0.28 -0.02 0.00 -0.04 3.95 3.61 1njdA1 SER 59 HB3 -0.18 0.03 0.08 -0.04 3.93 3.82 1njdA1 GLU 60 H -0.13 0.48 -0.23 -0.55 8.60 8.16 1njdA1 GLU 60 HA -0.18 0.00 0.53 -0.75 4.29 3.88 1njdA1 GLU 60 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 1njdA1 GLU 60 HB3 -0.13 0.10 0.15 -0.04 1.99 2.07 1njdA1 GLU 60 HG2 -0.58 -0.05 -0.04 -0.04 2.34 1.64 1njdA1 GLU 60 HG3 0.27 -0.08 0.02 -0.04 2.34 2.51 1njdA1 LEU 61 H -0.22 0.64 -0.06 -0.55 8.37 8.18 1njdA1 LEU 61 HA -0.34 -0.01 0.41 -0.75 4.35 3.65 1njdA1 LEU 61 HB2 -0.14 0.02 0.08 -0.04 1.64 1.56 1njdA1 LEU 61 HB3 -0.11 0.12 0.05 -0.04 1.64 1.66 1njdA1 LEU 61 HG 0.06 -0.03 -0.14 -0.04 1.64 1.49 1njdA1 LEU 61 HD13 0.10 -0.02 0.03 -0.04 0.93 1.00 1njdA1 LEU 61 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.78 1njdA1 LEU 62 H -0.14 0.48 -0.19 -0.55 8.37 7.97 1njdA1 LEU 62 HA -0.16 0.06 0.30 -0.75 4.35 3.80 1njdA1 LEU 62 HB2 -0.06 0.06 0.11 -0.04 1.64 1.72 1njdA1 LEU 62 HB3 -0.21 0.02 -0.12 -0.04 1.64 1.29 1njdA1 LEU 62 HG 0.04 0.14 -0.20 -0.04 1.64 1.58 1njdA1 LEU 62 HD13 0.04 0.02 -0.14 -0.04 0.93 0.81 1njdA1 LEU 62 HD23 0.08 -0.04 -0.24 -0.04 0.89 0.65 1njdA1 TRP 63 H -0.10 0.39 -0.39 -0.55 7.97 7.32 1njdA1 TRP 63 HA -0.84 -0.01 0.34 -0.75 4.62 3.36 1njdA1 TRP 63 HB2 -0.25 0.14 0.16 -0.04 3.23 3.24 1njdA1 TRP 63 HB3 -0.53 0.18 0.14 -0.04 3.23 2.99 1njdA1 TRP 63 HD1 -0.62 0.01 -0.00 -0.04 7.22 6.56 1njdA1 TRP 63 HE1 -0.04 0.28 -0.11 -0.04 10.20 10.29 1njdA1 TRP 63 HE3 -0.47 0.08 -0.03 -0.04 7.59 7.13 1njdA1 TRP 63 HZ2 -0.11 -0.07 -0.79 -0.04 7.44 6.43 1njdA1 TRP 63 HZ3 -2.02 -0.04 -0.06 -0.04 7.13 4.98 1njdA1 TRP 63 HH2 -0.54 0.02 -0.12 -0.04 7.19 6.50 1njdA1 PHE 64 H -0.25 0.43 -0.27 -0.55 8.34 7.70 1njdA1 PHE 64 HA -0.54 -0.09 0.38 -0.75 4.62 3.62 1njdA1 PHE 64 HB2 -0.24 0.24 0.18 -0.04 3.15 3.29 1njdA1 PHE 64 HB3 -1.02 -0.05 -0.07 -0.04 3.06 1.88 1njdA1 PHE 64 HD2 -0.55 -0.00 -0.05 -0.04 7.28 6.64 1njdA1 PHE 64 HE2 -0.21 -0.04 -0.05 -0.04 7.38 7.05 1njdA1 PHE 64 HZ 0.44 -0.04 -0.03 -0.04 7.32 7.65 1njdA1 LEU 65 H 0.11 0.62 0.01 -0.55 8.37 8.56 1njdA1 LEU 65 HA 0.40 -0.05 0.29 -0.75 4.35 4.23 1njdA1 LEU 65 HB2 0.04 0.07 0.09 -0.04 1.64 1.80 1njdA1 LEU 65 HB3 0.37 0.03 -0.09 -0.04 1.64 1.91 1njdA1 LEU 65 HG 0.25 0.01 -0.05 -0.04 1.64 1.81 1njdA1 LEU 65 HD13 0.06 0.00 -0.15 -0.04 0.93 0.81 1njdA1 LEU 65 HD23 0.43 -0.03 -0.07 -0.04 0.89 1.18 1njdA1 HIS 66 H -0.10 0.34 -0.56 -0.55 8.41 7.54 1njdA1 HIS 66 HA -0.06 0.16 0.75 -0.75 4.63 4.72 1njdA1 HIS 66 HB2 -0.23 0.00 0.10 -0.04 3.26 3.10 1njdA1 HIS 66 HB3 -0.12 -0.09 0.07 -0.04 3.20 3.02 1njdA1 HIS 66 HD2 -0.37 -0.14 -0.05 -0.04 6.97 6.36 1njdA1 HIS 66 HE1 0.15 0.20 -0.10 -0.04 7.75 7.95 1njdA1 GLY 67 H -0.11 0.57 -0.03 -0.55 8.43 8.31 1njdA1 GLY 67 HA2 -0.16 0.02 0.29 -0.51 4.01 3.65 1njdA1 GLY 67 HA3 -0.13 0.09 0.48 -0.51 4.01 3.93 1njdA1 ASP 68 H -0.31 0.33 -0.02 -0.55 8.40 7.86 1njdA1 ASP 68 HA -0.21 0.05 0.47 -0.75 4.63 4.19 1njdA1 ASP 68 HB2 -0.18 0.10 0.05 -0.04 2.71 2.63 1njdA1 ASP 68 HB3 -0.62 0.01 0.08 -0.04 2.70 2.13 1njdA1 THR 69 H -0.20 0.13 0.19 -0.55 8.28 7.85 1njdA1 THR 69 HA -0.82 0.16 0.80 -0.75 4.39 3.77 1njdA1 THR 69 HB -0.21 -0.19 0.11 -0.04 4.32 3.99 1njdA1 THR 69 HG23 -0.32 0.08 -0.15 -0.04 1.22 0.79 1njdA1 ASN 70 H 0.09 0.07 0.08 -0.55 8.53 8.22 1njdA1 ASN 70 HA 0.20 0.27 0.89 -0.75 4.76 5.37 1njdA1 ASN 70 HB2 0.09 0.04 0.02 -0.04 2.88 2.99 1njdA1 ASN 70 HB3 0.20 -0.04 0.02 -0.04 2.79 2.93 1njdA1 ASN 70 HD21 0.03 0.12 -0.36 -0.04 7.03 6.78 1njdA1 ASN 70 HD22 0.04 0.03 -0.12 -0.04 7.74 7.65 1njdA1 ILE 71 H 0.25 0.92 0.32 -0.55 8.25 9.19 1njdA1 ILE 71 HA 0.03 0.00 0.26 -0.75 4.18 3.72 1njdA1 ILE 71 HB 0.25 0.30 0.27 -0.04 1.89 2.66 1njdA1 ILE 71 HG12 0.29 0.06 -0.12 -0.04 1.49 1.68 1njdA1 ILE 71 HG13 0.07 -0.09 -0.04 -0.04 1.21 1.10 1njdA1 ILE 71 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.89 1njdA1 ILE 71 HD13 0.22 -0.02 -0.08 -0.04 0.88 0.96 1njdA1 ARG 72 H 0.13 0.10 -0.31 -0.55 8.46 7.82 1njdA1 ARG 72 HA 0.01 0.05 0.14 -0.75 4.34 3.78 1njdA1 ARG 72 HB2 0.04 0.04 -0.01 -0.04 1.90 1.94 1njdA1 ARG 72 HB3 0.11 -0.05 -0.02 -0.04 1.80 1.81 1njdA1 ARG 72 HG2 0.05 -0.01 -0.27 -0.04 1.67 1.40 1njdA1 ARG 72 HG3 -0.00 0.04 -0.07 -0.04 1.67 1.59 1njdA1 ARG 72 HD2 0.06 -0.08 -0.07 -0.04 3.22 3.10 1njdA1 ARG 72 HD3 0.04 0.02 -0.06 -0.04 3.22 3.18 1njdA1 PHE 73 H 0.32 0.21 -0.25 -0.55 8.34 8.06 1njdA1 PHE 73 HA 0.11 0.08 0.32 -0.75 4.62 4.36 1njdA1 PHE 73 HB2 0.22 -0.00 0.06 -0.04 3.15 3.40 1njdA1 PHE 73 HB3 0.19 0.03 0.07 -0.04 3.06 3.30 1njdA1 PHE 73 HD2 -0.05 -0.02 -0.16 -0.04 7.28 7.01 1njdA1 PHE 73 HE2 -0.01 0.11 -0.04 -0.04 7.38 7.40 1njdA1 PHE 73 HZ -0.14 -0.03 -0.07 -0.04 7.32 7.03 1njdA1 LEU 74 H -0.11 0.18 -0.17 -0.55 8.37 7.73 1njdA1 LEU 74 HA -0.21 0.02 0.33 -0.75 4.35 3.73 1njdA1 LEU 74 HB2 -0.51 0.10 0.16 -0.04 1.64 1.35 1njdA1 LEU 74 HB3 -0.28 0.18 0.03 -0.04 1.64 1.53 1njdA1 LEU 74 HG -0.34 -0.09 -0.04 -0.04 1.64 1.12 1njdA1 LEU 74 HD13 -0.89 0.01 -0.07 -0.04 0.93 -0.06 1njdA1 LEU 74 HD23 -1.38 -0.03 -0.07 -0.04 0.89 -0.63 1njdA1 LEU 75 H -0.12 0.49 -0.12 -0.55 8.37 8.07 1njdA1 LEU 75 HA -0.31 -0.05 0.34 -0.75 4.35 3.58 1njdA1 LEU 75 HB2 -0.10 0.13 0.03 -0.04 1.64 1.66 1njdA1 LEU 75 HB3 -0.15 0.00 -0.02 -0.04 1.64 1.43 1njdA1 LEU 75 HG -0.10 0.01 -0.05 -0.04 1.64 1.46 1njdA1 LEU 75 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.81 1njdA1 LEU 75 HD23 -0.38 -0.01 -0.06 -0.04 0.89 0.39 1njdA1 GLN 76 H -0.12 0.53 -0.26 -0.55 8.47 8.08 1njdA1 GLN 76 HA -0.16 0.07 0.52 -0.75 4.36 4.05 1njdA1 GLN 76 HB2 -0.22 -0.05 0.18 -0.04 2.15 2.03 1njdA1 GLN 76 HB3 -0.12 -0.00 0.09 -0.04 2.02 1.95 1njdA1 GLN 76 HG2 -0.15 0.28 0.18 -0.04 2.40 2.68 1njdA1 GLN 76 HG3 -0.48 -0.04 -0.06 -0.04 2.39 1.76 1njdA1 GLN 76 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1njdA1 GLN 76 HE22 -0.11 -0.00 -0.01 -0.04 7.69 7.53 1njdA1 HIS 77 H -0.10 0.34 -0.66 -0.55 8.41 7.43 1njdA1 HIS 77 HA -0.15 0.16 0.81 -0.75 4.63 4.69 1njdA1 HIS 77 HB2 -0.25 0.07 0.02 -0.04 3.26 3.07 1njdA1 HIS 77 HB3 -0.17 -0.09 0.12 -0.04 3.20 3.02 1njdA1 HIS 77 HD2 -0.16 -0.06 0.04 -0.04 6.97 6.74 1njdA1 HIS 77 HE1 -0.97 -0.03 -0.04 -0.04 7.75 6.66 1njdA1 ARG 78 H -0.09 0.44 -0.08 -0.55 8.46 8.17 1njdA1 ARG 78 HA -0.00 0.04 0.30 -0.75 4.34 3.93 1njdA1 ARG 78 HB2 0.02 0.18 0.06 -0.04 1.90 2.12 1njdA1 ARG 78 HB3 0.06 -0.08 0.16 -0.04 1.80 1.91 1njdA1 ARG 78 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.59 1njdA1 ARG 78 HG3 -0.03 0.02 -0.26 -0.04 1.67 1.35 1njdA1 ARG 78 HD2 -0.02 0.01 -0.09 -0.04 3.22 3.07 1njdA1 ARG 78 HD3 -0.01 0.05 -0.20 -0.04 3.22 3.02 1njdA1 ASN 79 H -0.14 0.49 -0.14 -0.55 8.53 8.19 1njdA1 ASN 79 HA 0.03 0.11 0.85 -0.75 4.76 4.99 1njdA1 ASN 79 HB2 -0.06 0.12 -0.10 -0.04 2.88 2.80 1njdA1 ASN 79 HB3 -0.13 0.03 0.09 -0.04 2.79 2.74 1njdA1 ASN 79 HD21 -0.00 0.07 0.08 -0.04 7.03 7.14 1njdA1 ASN 79 HD22 -0.06 0.04 0.02 -0.04 7.74 7.69 1njdA1 HIS 80 H 0.16 0.25 0.02 -0.55 8.41 8.30 1njdA1 HIS 80 HA 0.03 0.22 0.81 -0.75 4.63 4.93 1njdA1 HIS 80 HB2 -0.01 0.06 0.00 -0.04 3.26 3.27 1njdA1 HIS 80 HB3 0.01 -0.05 0.11 -0.04 3.20 3.24 1njdA1 HIS 80 HD2 -0.01 0.09 -0.32 -0.04 6.97 6.68 1njdA1 HIS 80 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.66 1njdA1 ILE 81 H 0.05 0.12 -0.16 -0.55 8.25 7.71 1njdA1 ILE 81 HA -0.07 0.08 0.33 -0.75 4.18 3.77 1njdA1 ILE 81 HB 0.09 -0.01 0.05 -0.04 1.89 1.98 1njdA1 ILE 81 HG12 -0.15 0.04 0.05 -0.04 1.49 1.39 1njdA1 ILE 81 HG13 -0.01 -0.08 0.08 -0.04 1.21 1.15 1njdA1 ILE 81 HG23 -0.48 0.02 -0.12 -0.04 0.93 0.31 1njdA1 ILE 81 HD13 -0.02 0.03 -0.02 -0.04 0.88 0.82 1njdA1 TRP 82 H 0.29 0.11 -0.36 -0.55 7.97 7.46 1njdA1 TRP 82 HA 0.32 0.21 0.69 -0.75 4.62 5.08 1njdA1 TRP 82 HB2 -0.08 0.03 -0.01 -0.04 3.23 3.13 1njdA1 TRP 82 HB3 0.29 0.02 0.11 -0.04 3.23 3.61 1njdA1 TRP 82 HD1 -0.17 -0.03 -0.07 -0.04 7.22 6.91 1njdA1 TRP 82 HE1 0.24 0.03 -0.06 -0.04 10.20 10.37 1njdA1 TRP 82 HE3 0.30 -0.01 0.02 -0.04 7.59 7.86 1njdA1 TRP 82 HZ2 0.64 0.01 -0.03 -0.04 7.44 8.02 1njdA1 TRP 82 HZ3 -0.10 0.07 0.02 -0.04 7.13 7.07 1njdA1 TRP 82 HH2 0.36 -0.01 0.01 -0.04 7.19 7.50 1njdA1 ASP 83 H 0.20 0.57 -0.31 -0.55 8.40 8.31 1njdA1 ASP 83 HA 0.28 0.06 0.32 -0.75 4.63 4.54 1njdA1 ASP 83 HB2 0.14 0.10 0.14 -0.04 2.71 3.06 1njdA1 ASP 83 HB3 0.13 -0.00 -0.03 -0.04 2.70 2.75 1njdA1 GLU 84 H 0.08 0.21 -0.07 -0.55 8.60 8.28 1njdA1 GLU 84 HA 0.14 0.03 0.29 -0.75 4.29 3.99 1njdA1 GLU 84 HB2 -0.09 0.02 0.08 -0.04 2.09 2.07 1njdA1 GLU 84 HB3 -0.38 0.01 0.06 -0.04 1.99 1.63 1njdA1 GLU 84 HG2 -0.37 0.00 -0.22 -0.04 2.34 1.71 1njdA1 GLU 84 HG3 -0.21 -0.02 -0.04 -0.04 2.34 2.03 1njdA1 TRP 85 H 0.17 0.16 -0.28 -0.55 7.97 7.48 1njdA1 TRP 85 HA 0.19 0.05 0.41 -0.75 4.62 4.51 1njdA1 TRP 85 HB2 0.35 0.08 0.08 -0.04 3.23 3.70 1njdA1 TRP 85 HB3 0.23 0.04 0.04 -0.04 3.23 3.50 1njdA1 TRP 85 HD1 0.15 0.01 0.01 -0.04 7.22 7.35 1njdA1 TRP 85 HE1 -0.11 0.01 -0.02 -0.04 10.20 10.04 1njdA1 TRP 85 HE3 0.11 0.01 0.02 -0.04 7.59 7.69 1njdA1 TRP 85 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.35 1njdA1 TRP 85 HZ3 0.05 0.06 -0.06 -0.04 7.13 7.14 1njdA1 TRP 85 HH2 0.03 0.08 -0.07 -0.04 7.19 7.19 1njdA1 ALA 86 H 0.40 0.32 -0.05 -0.55 8.40 8.53 1njdA1 ALA 86 HA 0.30 0.11 0.48 -0.75 4.34 4.47 1njdA1 ALA 86 HB3 0.42 0.06 0.12 -0.04 1.41 1.97 1njdA1 PHE 87 H 0.13 0.54 -0.12 -0.55 8.34 8.33 1njdA1 PHE 87 HA -0.90 0.03 0.39 -0.75 4.62 3.38 1njdA1 PHE 87 HB2 -0.37 -0.03 -0.02 -0.04 3.15 2.69 1njdA1 PHE 87 HB3 -0.13 0.12 0.05 -0.04 3.06 3.06 1njdA1 PHE 87 HD2 -0.66 0.02 -0.07 -0.04 7.28 6.52 1njdA1 PHE 87 HE2 -0.32 0.03 -0.15 -0.04 7.38 6.90 1njdA1 PHE 87 HZ -0.24 0.00 -0.08 -0.04 7.32 6.97 1njdA1 GLU 88 H 0.17 0.46 -0.19 -0.55 8.60 8.50 1njdA1 GLU 88 HA 0.05 -0.01 0.36 -0.75 4.29 3.93 1njdA1 GLU 88 HB2 0.19 0.20 0.18 -0.04 2.09 2.61 1njdA1 GLU 88 HB3 0.13 -0.02 0.01 -0.04 1.99 2.06 1njdA1 GLU 88 HG2 0.30 -0.08 0.04 -0.04 2.34 2.57 1njdA1 GLU 88 HG3 0.21 0.30 0.10 -0.04 2.34 2.91 1njdA1 LYS 89 H 0.13 0.34 -0.18 -0.55 8.42 8.16 1njdA1 LYS 89 HA 0.11 -0.01 0.32 -0.75 4.32 3.99 1njdA1 LYS 89 HB2 0.21 0.06 0.19 -0.04 1.87 2.28 1njdA1 LYS 89 HB3 0.30 0.09 0.02 -0.04 1.79 2.17 1njdA1 LYS 89 HG2 0.18 0.06 0.04 -0.04 1.46 1.70 1njdA1 LYS 89 HG3 0.20 -0.03 0.05 -0.04 1.46 1.64 1njdA1 LYS 89 HD2 0.11 -0.01 0.03 -0.04 1.69 1.78 1njdA1 LYS 89 HD3 0.13 -0.05 0.03 -0.04 1.68 1.75 1njdA1 LYS 89 HE2 0.21 0.11 0.10 -0.04 2.99 3.37 1njdA1 LYS 89 HE3 0.16 0.03 0.04 -0.04 2.99 3.18 1njdA1 TRP 90 H 0.02 0.31 -0.40 -0.55 7.97 7.36 1njdA1 TRP 90 HA -0.56 0.01 0.47 -0.75 4.62 3.79 1njdA1 TRP 90 HB2 -0.16 0.03 0.09 -0.04 3.23 3.15 1njdA1 TRP 90 HB3 -0.73 0.15 0.22 -0.04 3.23 2.83 1njdA1 TRP 90 HD1 -0.22 -0.04 -0.04 -0.04 7.22 6.89 1njdA1 TRP 90 HE1 0.25 -0.01 -0.06 -0.04 10.20 10.34 1njdA1 TRP 90 HE3 -1.32 0.05 0.05 -0.04 7.59 6.33 1njdA1 TRP 90 HZ2 0.16 0.00 -0.05 -0.04 7.44 7.52 1njdA1 TRP 90 HZ3 -0.09 -0.07 -0.16 -0.04 7.13 6.76 1njdA1 TRP 90 HH2 0.14 0.12 -0.18 -0.04 7.19 7.24 1njdA1 VAL 91 H -0.75 0.60 0.09 -0.55 8.24 7.63 1njdA1 VAL 91 HA -1.96 0.01 0.39 -0.75 4.13 1.82 1njdA1 VAL 91 HB -0.76 -0.09 0.06 -0.04 2.12 1.29 1njdA1 VAL 91 HG13 -1.60 0.01 0.03 -0.04 0.97 -0.63 1njdA1 VAL 91 HG23 -0.36 0.04 0.04 -0.04 0.95 0.63 1njdA1 LYS 92 H -0.23 0.53 -0.28 -0.55 8.42 7.88 1njdA1 LYS 92 HA -0.09 0.07 0.65 -0.75 4.32 4.19 1njdA1 LYS 92 HB2 -0.01 0.08 0.01 -0.04 1.87 1.91 1njdA1 LYS 92 HB3 -0.00 -0.07 0.12 -0.04 1.79 1.79 1njdA1 LYS 92 HG2 -0.04 0.07 -0.02 -0.04 1.46 1.43 1njdA1 LYS 92 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.34 1njdA1 LYS 92 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 1njdA1 LYS 92 HD3 -0.02 0.06 0.02 -0.04 1.68 1.70 1njdA1 LYS 92 HE2 0.01 -0.07 -0.07 -0.04 2.99 2.81 1njdA1 LYS 92 HE3 -0.05 0.05 -0.24 -0.04 2.99 2.71 1njdA1 SER 93 H -0.22 0.36 -0.49 -0.55 8.46 7.57 1njdA1 SER 93 HA 0.06 0.06 0.66 -0.75 4.49 4.51 1njdA1 SER 93 HB2 0.30 0.11 0.17 -0.04 3.95 4.48 1njdA1 SER 93 HB3 -0.08 0.43 0.26 -0.04 3.93 4.49 1njdA1 ASP 94 H 0.06 0.12 0.21 -0.55 8.40 8.25 1njdA1 ASP 94 HA -0.02 0.18 0.52 -0.75 4.63 4.56 1njdA1 ASP 94 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 1njdA1 ASP 94 HB3 0.04 0.03 0.12 -0.04 2.70 2.85 1njdA1 GLU 95 H 0.10 0.02 -0.10 -0.55 8.60 8.08 1njdA1 GLU 95 HA 0.02 0.09 0.45 -0.75 4.29 4.09 1njdA1 GLU 95 HB2 0.53 0.02 0.03 -0.04 2.09 2.62 1njdA1 GLU 95 HB3 0.46 -0.01 0.05 -0.04 1.99 2.44 1njdA1 GLU 95 HG2 0.23 0.00 0.02 -0.04 2.34 2.55 1njdA1 GLU 95 HG3 0.19 -0.05 -0.02 -0.04 2.34 2.42 1njdA1 TYR 96 H -0.32 0.18 -0.75 -0.55 8.29 6.85 1njdA1 TYR 96 HA -1.13 -0.02 0.46 -0.75 4.56 3.11 1njdA1 TYR 96 HB2 -1.60 0.17 0.04 -0.04 3.06 1.63 1njdA1 TYR 96 HB3 -0.65 0.35 0.09 -0.04 2.98 2.73 1njdA1 TYR 96 HD2 -0.85 0.08 -0.06 -0.04 7.15 6.28 1njdA1 TYR 96 HE2 -0.21 -0.03 -0.13 -0.04 6.85 6.43 1njdA1 HIS 97 H -0.62 0.17 0.04 -0.55 8.41 7.45 1njdA1 HIS 97 HA -0.50 0.15 0.81 -0.75 4.63 4.33 1njdA1 HIS 97 HB2 -0.14 -0.04 0.13 -0.04 3.26 3.17 1njdA1 HIS 97 HB3 -0.17 -0.05 0.04 -0.04 3.20 2.98 1njdA1 HIS 97 HD2 0.01 -0.06 -0.07 -0.04 6.97 6.80 1njdA1 HIS 97 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.66 1njdA1 GLY 98 H -0.64 0.39 0.11 -0.55 8.43 7.73 1njdA1 GLY 98 HA2 -0.15 0.02 0.28 -0.51 4.01 3.65 1njdA1 GLY 98 HA3 -0.25 0.08 0.47 -0.51 4.01 3.79 1njdA1 PRO 99 HA 0.05 -0.00 0.40 -0.51 4.44 4.37 1njdA1 PRO 99 HB2 0.07 0.03 -0.12 -0.04 2.28 2.22 1njdA1 PRO 99 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 1njdA1 PRO 99 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 1njdA1 PRO 99 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 1njdA1 PRO 99 HD2 0.03 0.13 0.22 -0.04 3.68 4.03 1njdA1 PRO 99 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 1njdA1 ASP 100 H 0.10 0.09 0.15 -0.55 8.40 8.19 1njdA1 ASP 100 HA 0.13 0.13 0.43 -0.75 4.63 4.56 1njdA1 ASP 100 HB2 0.07 0.05 0.16 -0.04 2.71 2.95 1njdA1 ASP 100 HB3 0.10 -0.03 0.23 -0.04 2.70 2.96 1njdA1 MET 101 H 0.11 0.31 0.20 -0.55 8.47 8.54 1njdA1 MET 101 HA 0.40 0.09 0.55 -0.75 4.52 4.80 1njdA1 MET 101 HB2 -0.18 0.05 0.16 -0.04 2.15 2.14 1njdA1 MET 101 HB3 -0.06 -0.11 0.13 -0.04 2.03 1.96 1njdA1 MET 101 HG2 0.11 0.40 -0.03 -0.04 2.63 3.07 1njdA1 MET 101 HG3 0.05 -0.03 -0.00 -0.04 2.56 2.53 1njdA1 MET 101 HE3 -0.14 0.00 -0.36 -0.04 2.10 1.56 1njdA1 THR 102 H 0.15 0.35 -0.43 -0.55 8.28 7.81 1njdA1 THR 102 HA 0.13 0.14 0.70 -0.75 4.39 4.61 1njdA1 THR 102 HB 0.02 0.02 0.03 -0.04 4.32 4.35 1njdA1 THR 102 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.09 1njdA1 ASP 103 H -0.03 0.20 0.16 -0.55 8.40 8.18 1njdA1 ASP 103 HA -0.27 0.08 0.35 -0.75 4.63 4.04 1njdA1 ASP 103 HB2 -0.14 -0.01 -0.35 -0.04 2.71 2.17 1njdA1 ASP 103 HB3 -0.19 -0.05 0.13 -0.04 2.70 2.55 1njdA1 PHE 104 H 0.27 0.17 -0.64 -0.55 8.34 7.59 1njdA1 PHE 104 HA -0.07 -0.01 0.26 -0.75 4.62 4.05 1njdA1 PHE 104 HB2 -0.83 -0.07 -0.01 -0.04 3.15 2.19 1njdA1 PHE 104 HB3 0.01 0.09 -0.11 -0.04 3.06 3.00 1njdA1 PHE 104 HD2 -0.18 0.12 -0.13 -0.04 7.28 7.05 1njdA1 PHE 104 HE2 0.05 0.00 -0.02 -0.04 7.38 7.37 1njdA1 PHE 104 HZ 0.08 0.05 -0.03 -0.04 7.32 7.37 1njdA1 GLY 105 H -0.16 0.12 -0.00 -0.55 8.43 7.83 1njdA1 GLY 105 HA2 -0.12 0.05 0.35 -0.51 4.01 3.78 1njdA1 GLY 105 HA3 -0.25 0.24 0.67 -0.51 4.01 4.16 1njdA1 HIS 106 H 0.13 0.59 -0.55 -0.55 8.41 8.04 1njdA1 HIS 106 HA -0.02 0.02 0.44 -0.75 4.63 4.33 1njdA1 HIS 106 HB2 -0.09 0.14 0.13 -0.04 3.26 3.41 1njdA1 HIS 106 HB3 0.02 0.01 0.06 -0.04 3.20 3.25 1njdA1 HIS 106 HD2 -0.26 0.06 -0.01 -0.04 6.97 6.71 1njdA1 HIS 106 HE1 -0.28 -0.01 0.01 -0.04 7.75 7.43 1njdA1 ARG 107 H 0.02 0.69 0.07 -0.55 8.46 8.68 1njdA1 ARG 107 HA -0.10 0.09 0.20 -0.75 4.34 3.78 1njdA1 ARG 107 HB2 -0.17 0.24 -0.15 -0.04 1.90 1.78 1njdA1 ARG 107 HB3 -0.17 -0.16 -0.16 -0.04 1.80 1.27 1njdA1 ARG 107 HG2 -1.02 0.07 -0.07 -0.04 1.67 0.61 1njdA1 ARG 107 HG3 -0.79 -0.07 -0.05 -0.04 1.67 0.73 1njdA1 ARG 107 HD2 -0.34 -0.01 -0.03 -0.04 3.22 2.80 1njdA1 ARG 107 HD3 -0.21 -0.03 -0.03 -0.04 3.22 2.91 1njdA1 SER 108 H -0.00 -0.08 -0.70 -0.55 8.46 7.13 1njdA1 SER 108 HA 0.19 0.12 0.42 -0.75 4.49 4.47 1njdA1 SER 108 HB2 0.01 0.14 0.06 -0.04 3.95 4.12 1njdA1 SER 108 HB3 0.09 0.06 -0.02 -0.04 3.93 4.02 1njdA1 GLN 109 H 0.03 0.37 -0.13 -0.55 8.47 8.19 1njdA1 GLN 109 HA 0.05 0.00 0.33 -0.75 4.36 3.99 1njdA1 GLN 109 HB2 0.03 0.17 0.23 -0.04 2.15 2.54 1njdA1 GLN 109 HB3 0.03 0.00 -0.00 -0.04 2.02 2.01 1njdA1 GLN 109 HG2 0.03 -0.01 0.06 -0.04 2.40 2.44 1njdA1 GLN 109 HG3 0.03 -0.03 0.08 -0.04 2.39 2.43 1njdA1 GLN 109 HE21 -0.06 -0.11 -0.01 -0.04 6.97 6.75 1njdA1 GLN 109 HE22 -0.04 -0.07 0.01 -0.04 7.69 7.56 1njdA1 LYS 110 H 0.02 0.25 -0.43 -0.55 8.42 7.70 1njdA1 LYS 110 HA 0.02 0.16 0.69 -0.75 4.32 4.43 1njdA1 LYS 110 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1njdA1 LYS 110 HB3 0.00 -0.02 0.01 -0.04 1.79 1.73 1njdA1 LYS 110 HG2 0.00 0.16 -0.09 -0.04 1.46 1.49 1njdA1 LYS 110 HG3 -0.04 0.15 -0.11 -0.04 1.46 1.42 1njdA1 LYS 110 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1njdA1 LYS 110 HD3 -0.06 -0.05 -0.11 -0.04 1.68 1.42 1njdA1 LYS 110 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1njdA1 LYS 110 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 1njdA1 ASP 111 H 0.06 0.45 -0.44 -0.55 8.40 7.93 1njdA1 ASP 111 HA 0.05 0.15 0.76 -0.75 4.63 4.83 1njdA1 ASP 111 HB2 -0.05 0.09 -0.25 -0.04 2.71 2.45 1njdA1 ASP 111 HB3 0.07 -0.04 0.19 -0.04 2.70 2.88 1njdA1 PRO 112 HA 0.11 0.09 0.39 -0.51 4.44 4.51 1njdA1 PRO 112 HB2 0.06 -0.02 0.08 -0.04 2.28 2.36 1njdA1 PRO 112 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 1njdA1 PRO 112 HG2 0.04 0.06 0.06 -0.04 2.03 2.15 1njdA1 PRO 112 HG3 0.06 0.11 0.06 -0.04 2.03 2.21 1njdA1 PRO 112 HD2 0.05 0.10 0.14 -0.04 3.68 3.92 1njdA1 PRO 112 HD3 0.05 0.25 -0.14 -0.04 3.65 3.77 1njdA1 GLU 113 H 0.09 0.16 -0.10 -0.55 8.60 8.21 1njdA1 GLU 113 HA 0.07 0.12 0.53 -0.75 4.29 4.25 1njdA1 GLU 113 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 1njdA1 GLU 113 HB3 0.09 -0.01 0.08 -0.04 1.99 2.11 1njdA1 GLU 113 HG2 0.07 -0.01 -0.12 -0.04 2.34 2.23 1njdA1 GLU 113 HG3 0.05 0.01 0.06 -0.04 2.34 2.41 1njdA1 PHE 114 H 0.23 0.14 -0.14 -0.55 8.34 8.02 1njdA1 PHE 114 HA 0.04 0.04 0.39 -0.75 4.62 4.33 1njdA1 PHE 114 HB2 0.03 -0.00 0.09 -0.04 3.15 3.22 1njdA1 PHE 114 HB3 0.02 0.22 0.12 -0.04 3.06 3.39 1njdA1 PHE 114 HD2 0.01 0.03 -0.21 -0.04 7.28 7.07 1njdA1 PHE 114 HE2 -0.04 -0.00 -0.12 -0.04 7.38 7.18 1njdA1 PHE 114 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.26 1njdA1 ALA 115 H 0.21 0.59 -0.20 -0.55 8.40 8.46 1njdA1 ALA 115 HA 0.05 -0.08 0.37 -0.75 4.34 3.92 1njdA1 ALA 115 HB3 0.20 0.09 0.06 -0.04 1.41 1.72 1njdA1 ALA 116 H 0.09 0.44 -0.21 -0.55 8.40 8.18 1njdA1 ALA 116 HA 0.16 0.02 0.43 -0.75 4.34 4.20 1njdA1 ALA 116 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 1njdA1 VAL 117 H -0.06 0.35 -0.29 -0.55 8.24 7.68 1njdA1 VAL 117 HA -0.06 0.05 0.45 -0.75 4.13 3.82 1njdA1 VAL 117 HB -0.33 0.16 0.23 -0.04 2.12 2.14 1njdA1 VAL 117 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.74 1njdA1 VAL 117 HG23 -0.01 0.07 0.03 -0.04 0.95 1.00 1njdA1 TYR 118 H -0.34 0.80 0.05 -0.55 8.29 8.25 1njdA1 TYR 118 HA -0.33 0.02 0.36 -0.75 4.56 3.85 1njdA1 TYR 118 HB2 -0.70 -0.01 0.04 -0.04 3.06 2.35 1njdA1 TYR 118 HB3 -0.49 0.12 0.18 -0.04 2.98 2.74 1njdA1 TYR 118 HD2 -0.56 0.07 -0.02 -0.04 7.15 6.60 1njdA1 TYR 118 HE2 -0.52 0.03 -0.07 -0.04 6.85 6.25 1njdA1 HIS 119 H -0.25 0.78 -0.08 -0.55 8.41 8.31 1njdA1 HIS 119 HA -0.55 -0.04 0.40 -0.75 4.63 3.68 1njdA1 HIS 119 HB2 -0.09 0.10 0.11 -0.04 3.26 3.34 1njdA1 HIS 119 HB3 -0.14 -0.04 0.04 -0.04 3.20 3.01 1njdA1 HIS 119 HD2 -0.18 -0.05 -0.01 -0.04 6.97 6.69 1njdA1 HIS 119 HE1 0.10 -0.02 -0.06 -0.04 7.75 7.72 1njdA1 GLU 120 H -0.09 0.39 -0.53 -0.55 8.60 7.83 1njdA1 GLU 120 HA -0.04 0.02 0.54 -0.75 4.29 4.05 1njdA1 GLU 120 HB2 -0.02 0.14 0.17 -0.04 2.09 2.34 1njdA1 GLU 120 HB3 -0.03 0.13 0.19 -0.04 1.99 2.25 1njdA1 GLU 120 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 1njdA1 GLU 120 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.20 1njdA1 GLU 121 H -0.10 0.55 0.03 -0.55 8.60 8.53 1njdA1 GLU 121 HA 0.13 0.02 0.41 -0.75 4.29 4.10 1njdA1 GLU 121 HB2 -0.00 0.12 0.21 -0.04 2.09 2.38 1njdA1 GLU 121 HB3 0.35 -0.04 -0.02 -0.04 1.99 2.24 1njdA1 GLU 121 HG2 0.05 0.04 0.04 -0.04 2.34 2.43 1njdA1 GLU 121 HG3 0.13 0.01 -0.01 -0.04 2.34 2.42 1njdA1 MET 122 H -0.39 0.53 -0.22 -0.55 8.47 7.85 1njdA1 MET 122 HA -0.29 -0.01 0.37 -0.75 4.52 3.84 1njdA1 MET 122 HB2 -1.08 0.03 0.06 -0.04 2.15 1.12 1njdA1 MET 122 HB3 -0.42 0.17 0.10 -0.04 2.03 1.84 1njdA1 MET 122 HG2 -0.29 -0.01 -0.05 -0.04 2.63 2.24 1njdA1 MET 122 HG3 -0.11 -0.03 -0.20 -0.04 2.56 2.18 1njdA1 MET 122 HE3 -0.34 -0.00 -0.11 -0.04 2.10 1.61 1njdA1 ALA 123 H -0.09 0.47 -0.21 -0.55 8.40 8.03 1njdA1 ALA 123 HA 0.00 -0.05 0.33 -0.75 4.34 3.87 1njdA1 ALA 123 HB3 -0.02 0.06 0.13 -0.04 1.41 1.54 1njdA1 LYS 124 H 0.07 0.44 -0.40 -0.55 8.42 7.97 1njdA1 LYS 124 HA 0.03 0.00 0.40 -0.75 4.32 4.00 1njdA1 LYS 124 HB2 0.22 0.20 0.19 -0.04 1.87 2.44 1njdA1 LYS 124 HB3 0.10 -0.07 0.02 -0.04 1.79 1.80 1njdA1 LYS 124 HG2 0.06 -0.07 0.03 -0.04 1.46 1.43 1njdA1 LYS 124 HG3 0.07 0.30 0.10 -0.04 1.46 1.90 1njdA1 LYS 124 HD2 0.19 0.01 0.07 -0.04 1.69 1.92 1njdA1 LYS 124 HD3 0.13 -0.03 0.02 -0.04 1.68 1.77 1njdA1 LYS 124 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.96 1njdA1 LYS 124 HE3 0.06 -0.01 -0.11 -0.04 2.99 2.89 1njdA1 PHE 125 H 0.34 0.50 0.01 -0.55 8.34 8.64 1njdA1 PHE 125 HA -0.00 -0.02 0.34 -0.75 4.62 4.19 1njdA1 PHE 125 HB2 0.47 0.05 0.11 -0.04 3.15 3.74 1njdA1 PHE 125 HB3 0.22 0.10 0.20 -0.04 3.06 3.54 1njdA1 PHE 125 HD2 -0.17 -0.00 -0.11 -0.04 7.28 6.95 1njdA1 PHE 125 HE2 -0.09 -0.01 -0.11 -0.04 7.38 7.13 1njdA1 PHE 125 HZ 0.08 0.29 -0.18 -0.04 7.32 7.47 1njdA1 ASP 126 H 0.24 0.65 -0.08 -0.55 8.40 8.66 1njdA1 ASP 126 HA -0.01 -0.04 0.33 -0.75 4.63 4.15 1njdA1 ASP 126 HB2 0.08 0.13 0.06 -0.04 2.71 2.94 1njdA1 ASP 126 HB3 0.05 -0.02 -0.03 -0.04 2.70 2.66 1njdA1 ASP 127 H -0.04 0.47 -0.31 -0.55 8.40 7.97 1njdA1 ASP 127 HA -0.24 -0.00 0.33 -0.75 4.63 3.97 1njdA1 ASP 127 HB2 -0.05 0.05 0.14 -0.04 2.71 2.81 1njdA1 ASP 127 HB3 -0.07 0.21 0.23 -0.04 2.70 3.04 1njdA1 ARG 128 H -0.22 0.62 -0.03 -0.55 8.46 8.29 1njdA1 ARG 128 HA -0.19 -0.02 0.50 -0.75 4.34 3.88 1njdA1 ARG 128 HB2 -0.76 0.14 0.11 -0.04 1.90 1.35 1njdA1 ARG 128 HB3 -1.03 -0.09 0.01 -0.04 1.80 0.65 1njdA1 ARG 128 HG2 -0.27 -0.06 0.03 -0.04 1.67 1.33 1njdA1 ARG 128 HG3 -0.28 0.11 0.02 -0.04 1.67 1.48 1njdA1 ARG 128 HD2 -0.29 0.01 -0.01 -0.04 3.22 2.89 1njdA1 ARG 128 HD3 -0.81 0.04 -0.03 -0.04 3.22 2.37 1njdA1 VAL 129 H -0.24 0.63 -0.15 -0.55 8.24 7.92 1njdA1 VAL 129 HA 0.05 -0.03 0.32 -0.75 4.13 3.72 1njdA1 VAL 129 HB -0.23 0.14 0.05 -0.04 2.12 2.04 1njdA1 VAL 129 HG13 -0.05 -0.05 -0.11 -0.04 0.97 0.72 1njdA1 VAL 129 HG23 -0.58 0.02 -0.13 -0.04 0.95 0.21 1njdA1 LEU 130 H -0.22 0.48 -0.29 -0.55 8.37 7.79 1njdA1 LEU 130 HA -0.09 -0.01 0.41 -0.75 4.35 3.91 1njdA1 LEU 130 HB2 -0.43 0.17 0.13 -0.04 1.64 1.46 1njdA1 LEU 130 HB3 -0.36 -0.04 -0.01 -0.04 1.64 1.19 1njdA1 LEU 130 HG -0.14 -0.03 -0.04 -0.04 1.64 1.39 1njdA1 LEU 130 HD13 -0.14 -0.01 -0.13 -0.04 0.93 0.61 1njdA1 LEU 130 HD23 -0.09 -0.03 -0.08 -0.04 0.89 0.65 1njdA1 HIS 131 H -0.13 0.16 -0.43 -0.55 8.41 7.47 1njdA1 HIS 131 HA -0.03 0.21 1.06 -0.75 4.63 5.13 1njdA1 HIS 131 HB2 -0.06 -0.02 0.07 -0.04 3.26 3.21 1njdA1 HIS 131 HB3 -0.04 -0.07 -0.01 -0.04 3.20 3.03 1njdA1 HIS 131 HD2 -0.05 -0.05 -0.07 -0.04 6.97 6.76 1njdA1 HIS 131 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 1njdA1 ASP 132 H 0.01 0.67 0.24 -0.55 8.40 8.78 1njdA1 ASP 132 HA 0.04 0.08 0.76 -0.75 4.63 4.75 1njdA1 ASP 132 HB2 -0.07 0.05 0.18 -0.04 2.71 2.84 1njdA1 ASP 132 HB3 0.04 -0.01 0.24 -0.04 2.70 2.93 1njdA1 ASP 133 H 0.04 0.34 0.17 -0.55 8.40 8.40 1njdA1 ASP 133 HA 0.03 0.10 0.27 -0.75 4.63 4.29 1njdA1 ASP 133 HB2 0.02 -0.02 0.14 -0.04 2.71 2.82 1njdA1 ASP 133 HB3 0.02 0.01 -0.02 -0.04 2.70 2.67 1njdA1 ALA 134 H 0.04 0.09 -0.20 -0.55 8.40 7.79 1njdA1 ALA 134 HA 0.01 0.13 0.53 -0.75 4.34 4.26 1njdA1 ALA 134 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1njdA1 PHE 135 H 0.16 0.09 -0.16 -0.55 8.34 7.88 1njdA1 PHE 135 HA -0.02 0.06 0.30 -0.75 4.62 4.20 1njdA1 PHE 135 HB2 -0.07 -0.05 0.08 -0.04 3.15 3.07 1njdA1 PHE 135 HB3 -0.12 0.23 0.07 -0.04 3.06 3.20 1njdA1 PHE 135 HD2 -0.22 0.01 -0.28 -0.04 7.28 6.75 1njdA1 PHE 135 HE2 -1.55 0.06 -0.07 -0.04 7.38 5.78 1njdA1 PHE 135 HZ -1.85 0.01 -0.06 -0.04 7.32 5.38 1njdA1 ALA 136 H 0.07 0.64 -0.18 -0.55 8.40 8.38 1njdA1 ALA 136 HA -0.09 -0.04 0.44 -0.75 4.34 3.89 1njdA1 ALA 136 HB3 0.01 0.08 0.07 -0.04 1.41 1.54 1njdA1 ALA 137 H -0.03 0.53 -0.15 -0.55 8.40 8.20 1njdA1 ALA 137 HA -0.03 -0.04 0.41 -0.75 4.34 3.92 1njdA1 ALA 137 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 1njdA1 LYS 138 H -0.17 0.34 -0.37 -0.55 8.42 7.66 1njdA1 LYS 138 HA -0.26 0.13 0.68 -0.75 4.32 4.11 1njdA1 LYS 138 HB2 -0.22 0.13 0.05 -0.04 1.87 1.79 1njdA1 LYS 138 HB3 -0.71 -0.00 -0.03 -0.04 1.79 1.01 1njdA1 LYS 138 HG2 -0.23 0.01 0.04 -0.04 1.46 1.23 1njdA1 LYS 138 HG3 -0.18 -0.06 -0.02 -0.04 1.46 1.16 1njdA1 LYS 138 HD2 -0.84 -0.03 -0.04 -0.04 1.69 0.74 1njdA1 LYS 138 HD3 -0.79 0.05 0.06 -0.04 1.68 0.97 1njdA1 LYS 138 HE2 -0.14 0.01 0.03 -0.04 2.99 2.86 1njdA1 LYS 138 HE3 -0.08 -0.03 0.00 -0.04 2.99 2.85 1njdA1 TYR 139 H -0.30 0.42 0.07 -0.55 8.29 7.93 1njdA1 TYR 139 HA -0.05 0.24 0.92 -0.75 4.56 4.92 1njdA1 TYR 139 HB2 -1.21 0.04 -0.01 -0.04 3.06 1.84 1njdA1 TYR 139 HB3 -0.08 -0.04 0.05 -0.04 2.98 2.87 1njdA1 TYR 139 HD2 -0.68 -0.01 -0.07 -0.04 7.15 6.35 1njdA1 TYR 139 HE2 0.17 0.00 -0.05 -0.04 6.85 6.93 1njdA1 GLY 140 H -0.08 0.55 0.26 -0.55 8.43 8.62 1njdA1 GLY 140 HA2 0.17 0.11 0.80 -0.51 4.01 4.59 1njdA1 GLY 140 HA3 0.03 -0.08 0.43 -0.51 4.01 3.88 1njdA1 ASP 141 H 0.02 0.25 -0.14 -0.55 8.40 7.99 1njdA1 ASP 141 HA 0.09 -0.01 0.77 -0.75 4.63 4.72 1njdA1 ASP 141 HB2 0.01 0.00 0.05 -0.04 2.71 2.73 1njdA1 ASP 141 HB3 -0.01 0.16 0.07 -0.04 2.70 2.88 1njdA1 LEU 142 H 0.11 0.57 0.34 -0.55 8.37 8.84 1njdA1 LEU 142 HA 0.13 0.10 0.33 -0.75 4.35 4.16 1njdA1 LEU 142 HB2 0.00 0.03 0.07 -0.04 1.64 1.71 1njdA1 LEU 142 HB3 0.06 0.02 -0.03 -0.04 1.64 1.64 1njdA1 LEU 142 HG 0.31 0.05 0.07 -0.04 1.64 2.03 1njdA1 LEU 142 HD13 0.45 -0.02 -0.01 -0.04 0.93 1.31 1njdA1 LEU 142 HD23 0.34 0.00 -0.11 -0.04 0.89 1.09 1njdA1 GLY 143 H -0.05 0.04 -0.20 -0.55 8.43 7.67 1njdA1 GLY 143 HA2 -0.07 0.00 0.28 -0.51 4.01 3.71 1njdA1 GLY 143 HA3 -0.06 0.17 0.51 -0.51 4.01 4.12 1njdA1 LEU 144 H -0.10 0.38 0.16 -0.55 8.37 8.26 1njdA1 LEU 144 HA -0.19 0.09 0.74 -0.75 4.35 4.24 1njdA1 LEU 144 HB2 -0.16 0.01 0.22 -0.04 1.64 1.67 1njdA1 LEU 144 HB3 -0.22 -0.01 0.05 -0.04 1.64 1.41 1njdA1 LEU 144 HG -0.13 -0.01 0.06 -0.04 1.64 1.51 1njdA1 LEU 144 HD13 -0.17 0.00 0.07 -0.04 0.93 0.79 1njdA1 LEU 144 HD23 -0.20 0.01 -0.00 -0.04 0.89 0.65 1njdA1 VAL 145 H -0.29 0.36 0.18 -0.55 8.24 7.94 1njdA1 VAL 145 HA -0.43 0.13 0.37 -0.75 4.13 3.45 1njdA1 VAL 145 HB -0.29 0.23 -0.15 -0.04 2.12 1.87 1njdA1 VAL 145 HG13 -0.52 -0.01 -0.20 -0.04 0.97 0.20 1njdA1 VAL 145 HG23 -0.70 -0.02 0.07 -0.04 0.95 0.26 1njdA1 TYR 146 H -0.67 0.19 0.12 -0.55 8.29 7.38 1njdA1 TYR 146 HA -0.54 0.08 0.38 -0.75 4.56 3.72 1njdA1 TYR 146 HB2 -2.16 0.01 0.11 -0.04 3.06 0.98 1njdA1 TYR 146 HB3 -2.25 0.06 0.04 -0.04 2.98 0.79 1njdA1 TYR 146 HD2 -0.11 0.02 0.05 -0.04 7.15 7.07 1njdA1 TYR 146 HE2 0.50 0.12 0.01 -0.04 6.85 7.44 1njdA1 GLY 147 H -0.70 0.12 -0.23 -0.55 8.43 7.07 1njdA1 GLY 147 HA2 -0.32 0.16 0.50 -0.51 4.01 3.83 1njdA1 GLY 147 HA3 -0.46 0.22 0.21 -0.51 4.01 3.48 1njdA1 SER 148 H -0.33 0.16 -0.11 -0.55 8.46 7.64 1njdA1 SER 148 HA -0.13 0.12 0.55 -0.75 4.49 4.28 1njdA1 SER 148 HB2 -0.12 0.04 0.08 -0.04 3.95 3.91 1njdA1 SER 148 HB3 -0.17 0.02 0.11 -0.04 3.93 3.85 1njdA1 GLN 149 H -0.14 0.32 -0.24 -0.55 8.47 7.87 1njdA1 GLN 149 HA 0.13 0.09 0.59 -0.75 4.36 4.42 1njdA1 GLN 149 HB2 0.01 -0.06 0.05 -0.04 2.15 2.11 1njdA1 GLN 149 HB3 0.38 0.05 0.00 -0.04 2.02 2.42 1njdA1 GLN 149 HG2 -0.04 0.15 0.03 -0.04 2.40 2.50 1njdA1 GLN 149 HG3 -0.18 -0.04 -0.04 -0.04 2.39 2.09 1njdA1 GLN 149 HE21 -0.31 -0.01 -0.36 -0.04 6.97 6.25 1njdA1 GLN 149 HE22 -0.27 0.01 -0.07 -0.04 7.69 7.32 1njdA1 TRP 150 H 0.24 0.66 0.03 -0.55 7.97 8.35 1njdA1 TRP 150 HA 0.12 0.03 0.46 -0.75 4.62 4.48 1njdA1 TRP 150 HB2 0.02 0.13 0.21 -0.04 3.23 3.55 1njdA1 TRP 150 HB3 0.11 -0.10 -0.01 -0.04 3.23 3.19 1njdA1 TRP 150 HD1 0.22 -0.04 -0.15 -0.04 7.22 7.21 1njdA1 TRP 150 HE1 0.48 0.01 -0.07 -0.04 10.20 10.58 1njdA1 TRP 150 HE3 0.16 0.07 -0.18 -0.04 7.59 7.59 1njdA1 TRP 150 HZ2 -0.01 -0.02 -0.07 -0.04 7.44 7.30 1njdA1 TRP 150 HZ3 0.14 0.03 -0.08 -0.04 7.13 7.18 1njdA1 TRP 150 HH2 -0.19 -0.00 -0.07 -0.04 7.19 6.89 1njdA1 ARG 151 H 0.14 0.44 -0.12 -0.55 8.46 8.37 1njdA1 ARG 151 HA 0.06 -0.05 1.09 -0.75 4.34 4.69 1njdA1 ARG 151 HB2 -0.05 0.18 0.08 -0.04 1.90 2.08 1njdA1 ARG 151 HB3 -0.10 -0.02 0.10 -0.04 1.80 1.73 1njdA1 ARG 151 HG2 -0.06 -0.13 -0.12 -0.04 1.67 1.33 1njdA1 ARG 151 HG3 0.20 -0.16 -0.38 -0.04 1.67 1.29 1njdA1 ARG 151 HD2 -0.07 -0.02 -0.09 -0.04 3.22 3.00 1njdA1 ARG 151 HD3 -0.04 0.07 -0.12 -0.04 3.22 3.09 1njdA1 ALA 152 H 0.04 0.26 -0.14 -0.55 8.40 8.01 1njdA1 ALA 152 HA -0.07 0.10 0.65 -0.75 4.34 4.26 1njdA1 ALA 152 HB3 -0.16 -0.01 0.10 -0.04 1.41 1.29 1njdA1 TRP 153 H 0.21 0.43 0.05 -0.55 7.97 8.11 1njdA1 TRP 153 HA -0.05 0.04 0.53 -0.75 4.62 4.38 1njdA1 TRP 153 HB2 -0.00 0.22 0.21 -0.04 3.23 3.62 1njdA1 TRP 153 HB3 -0.03 -0.13 0.22 -0.04 3.23 3.25 1njdA1 TRP 153 HD1 0.00 -0.09 -0.50 -0.04 7.22 6.59 1njdA1 TRP 153 HE1 0.01 -0.05 -0.08 -0.04 10.20 10.04 1njdA1 TRP 153 HE3 0.05 0.21 0.14 -0.04 7.59 7.94 1njdA1 TRP 153 HZ2 0.03 -0.07 0.00 -0.04 7.44 7.36 1njdA1 TRP 153 HZ3 0.08 0.02 -0.33 -0.04 7.13 6.86 1njdA1 TRP 153 HH2 0.07 0.28 -0.46 -0.04 7.19 7.04 1njdA1 HIS 154 H -0.18 0.12 0.30 -0.55 8.41 8.11 1njdA1 HIS 154 HA 0.02 0.19 0.66 -0.75 4.63 4.75 1njdA1 HIS 154 HB2 -0.19 -0.10 0.21 -0.04 3.26 3.15 1njdA1 HIS 154 HB3 -0.08 0.02 0.01 -0.04 3.20 3.12 1njdA1 HIS 154 HD2 -0.03 0.28 0.08 -0.04 6.97 7.26 1njdA1 HIS 154 HE1 -0.08 -0.06 0.05 -0.04 7.75 7.62 1njdA1 THR 155 H 0.14 0.40 -0.11 -0.55 8.28 8.15 1njdA1 THR 155 HA 0.21 0.09 0.38 -0.75 4.39 4.32 1njdA1 THR 155 HB 0.09 -0.09 -0.24 -0.04 4.32 4.03 1njdA1 THR 155 HG23 0.08 0.01 -0.15 -0.04 1.22 1.11 1njdA1 SER 156 H 0.09 0.16 0.02 -0.55 8.46 8.19 1njdA1 SER 156 HA 0.03 0.14 0.55 -0.75 4.49 4.46 1njdA1 SER 156 HB2 0.05 -0.00 0.20 -0.04 3.95 4.16 1njdA1 SER 156 HB3 0.03 0.02 0.17 -0.04 3.93 4.11 1njdA1 LYS 157 H 0.05 0.45 -0.43 -0.55 8.42 7.93 1njdA1 LYS 157 HA 0.02 0.06 0.24 -0.75 4.32 3.89 1njdA1 LYS 157 HB2 0.03 -0.04 -0.28 -0.04 1.87 1.54 1njdA1 LYS 157 HB3 0.02 -0.04 0.22 -0.04 1.79 1.95 1njdA1 LYS 157 HG2 0.01 -0.04 0.14 -0.04 1.46 1.53 1njdA1 LYS 157 HG3 0.02 0.26 0.29 -0.04 1.46 1.98 1njdA1 LYS 157 HD2 0.01 -0.00 0.05 -0.04 1.69 1.71 1njdA1 LYS 157 HD3 0.02 -0.03 0.04 -0.04 1.68 1.66 1njdA1 LYS 157 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1njdA1 LYS 157 HE3 0.01 -0.02 0.06 -0.04 2.99 3.00 1njdA1 GLY 158 H 0.03 0.19 0.12 -0.55 8.43 8.22 1njdA1 GLY 158 HA2 0.03 0.04 0.43 -0.51 4.01 4.00 1njdA1 GLY 158 HA3 0.03 0.07 0.35 -0.51 4.01 3.95 1njdA1 ASP 159 H 0.05 0.32 -0.49 -0.55 8.40 7.74 1njdA1 ASP 159 HA 0.04 0.08 0.34 -0.75 4.63 4.33 1njdA1 ASP 159 HB2 0.04 0.01 0.00 -0.04 2.71 2.72 1njdA1 ASP 159 HB3 0.04 0.01 -0.06 -0.04 2.70 2.65 1njdA1 THR 160 H 0.01 0.29 0.19 -0.55 8.28 8.22 1njdA1 THR 160 HA -0.07 0.23 0.52 -0.75 4.39 4.32 1njdA1 THR 160 HB -0.08 -0.07 -0.10 -0.04 4.32 4.04 1njdA1 THR 160 HG23 -0.08 -0.03 -0.16 -0.04 1.22 0.91 1njdA1 ILE 161 H 0.10 0.64 0.07 -0.55 8.25 8.50 1njdA1 ILE 161 HA 0.02 0.15 0.98 -0.75 4.18 4.57 1njdA1 ILE 161 HB 0.09 0.03 0.10 -0.04 1.89 2.07 1njdA1 ILE 161 HG12 0.02 0.03 -0.11 -0.04 1.49 1.38 1njdA1 ILE 161 HG13 0.10 -0.03 -0.31 -0.04 1.21 0.92 1njdA1 ILE 161 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.64 1njdA1 ILE 161 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 1njdA1 ASP 162 H 0.00 0.18 0.06 -0.55 8.40 8.09 1njdA1 ASP 162 HA 0.02 0.19 0.73 -0.75 4.63 4.81 1njdA1 ASP 162 HB2 -0.02 0.14 0.13 -0.04 2.71 2.91 1njdA1 ASP 162 HB3 0.00 -0.05 0.25 -0.04 2.70 2.85 1njdA1 GLN 163 H 0.05 0.39 -0.03 -0.55 8.47 8.33 1njdA1 GLN 163 HA -0.06 -0.01 0.32 -0.75 4.36 3.85 1njdA1 GLN 163 HB2 0.04 0.29 0.35 -0.04 2.15 2.79 1njdA1 GLN 163 HB3 -0.10 -0.06 0.12 -0.04 2.02 1.94 1njdA1 GLN 163 HG2 -0.24 -0.04 0.10 -0.04 2.40 2.18 1njdA1 GLN 163 HG3 -0.12 0.04 0.08 -0.04 2.39 2.35 1njdA1 GLN 163 HE21 0.12 0.55 0.17 -0.04 6.97 7.77 1njdA1 GLN 163 HE22 0.26 0.41 0.22 -0.04 7.69 8.54 1njdA1 LEU 164 H 0.07 0.58 0.11 -0.55 8.37 8.58 1njdA1 LEU 164 HA 0.03 0.02 0.32 -0.75 4.35 3.96 1njdA1 LEU 164 HB2 0.18 0.09 0.05 -0.04 1.64 1.91 1njdA1 LEU 164 HB3 0.34 0.04 -0.09 -0.04 1.64 1.88 1njdA1 LEU 164 HG -0.09 -0.02 -0.01 -0.04 1.64 1.48 1njdA1 LEU 164 HD13 0.37 0.01 -0.08 -0.04 0.93 1.19 1njdA1 LEU 164 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 1njdA1 GLY 165 H 0.10 0.13 -0.34 -0.55 8.43 7.76 1njdA1 GLY 165 HA2 0.28 0.01 0.31 -0.51 4.01 4.10 1njdA1 GLY 165 HA3 0.12 0.05 0.31 -0.51 4.01 3.98 1njdA1 ASP 166 H 0.02 0.55 -0.04 -0.55 8.40 8.39 1njdA1 ASP 166 HA 0.00 0.03 0.49 -0.75 4.63 4.40 1njdA1 ASP 166 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 1njdA1 ASP 166 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.64 1njdA1 VAL 167 H -0.02 0.60 -0.01 -0.55 8.24 8.26 1njdA1 VAL 167 HA -0.04 0.00 0.33 -0.75 4.13 3.67 1njdA1 VAL 167 HB -0.05 0.04 0.07 -0.04 2.12 2.14 1njdA1 VAL 167 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 1njdA1 VAL 167 HG23 -0.04 0.15 -0.07 -0.04 0.95 0.95 1njdA1 ILE 168 H -0.07 0.65 -0.09 -0.55 8.25 8.19 1njdA1 ILE 168 HA -0.24 0.01 0.34 -0.75 4.18 3.54 1njdA1 ILE 168 HB -0.06 0.13 0.12 -0.04 1.89 2.04 1njdA1 ILE 168 HG12 -0.28 -0.01 0.04 -0.04 1.49 1.20 1njdA1 ILE 168 HG13 -0.19 0.02 0.05 -0.04 1.21 1.05 1njdA1 ILE 168 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.61 1njdA1 ILE 168 HD13 -0.21 -0.02 -0.05 -0.04 0.88 0.56 1njdA1 GLU 169 H -0.03 0.37 -0.34 -0.55 8.60 8.04 1njdA1 GLU 169 HA -0.05 0.02 0.46 -0.75 4.29 3.97 1njdA1 GLU 169 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.16 1njdA1 GLU 169 HB3 -0.01 0.16 0.28 -0.04 1.99 2.38 1njdA1 GLU 169 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1njdA1 GLU 169 HG3 0.00 -0.04 0.02 -0.04 2.34 2.27 1njdA1 GLN 170 H -0.03 0.67 -0.01 -0.55 8.47 8.56 1njdA1 GLN 170 HA 0.09 -0.05 0.34 -0.75 4.36 3.98 1njdA1 GLN 170 HB2 -0.02 0.15 0.18 -0.04 2.15 2.42 1njdA1 GLN 170 HB3 0.01 -0.04 -0.05 -0.04 2.02 1.89 1njdA1 GLN 170 HG2 -0.00 0.06 -0.01 -0.04 2.40 2.40 1njdA1 GLN 170 HG3 -0.03 -0.04 -0.06 -0.04 2.39 2.23 1njdA1 GLN 170 HE21 -0.33 -0.03 -0.02 -0.04 6.97 6.55 1njdA1 GLN 170 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.57 1njdA1 ILE 171 H -0.09 0.54 -0.29 -0.55 8.25 7.86 1njdA1 ILE 171 HA -0.08 0.04 0.27 -0.75 4.18 3.65 1njdA1 ILE 171 HB -0.17 0.20 0.11 -0.04 1.89 1.99 1njdA1 ILE 171 HG12 -0.12 -0.03 -0.05 -0.04 1.49 1.25 1njdA1 ILE 171 HG13 -0.16 0.15 -0.07 -0.04 1.21 1.08 1njdA1 ILE 171 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.59 1njdA1 ILE 171 HD13 -0.60 -0.04 -0.11 -0.04 0.88 0.10 1njdA1 LYS 172 H -0.08 0.34 -0.28 -0.55 8.42 7.84 1njdA1 LYS 172 HA -0.11 0.12 0.58 -0.75 4.32 4.15 1njdA1 LYS 172 HB2 -0.08 0.07 0.17 -0.04 1.87 1.99 1njdA1 LYS 172 HB3 -0.09 -0.05 0.04 -0.04 1.79 1.65 1njdA1 LYS 172 HG2 -0.10 0.03 0.04 -0.04 1.46 1.39 1njdA1 LYS 172 HG3 -0.10 0.22 0.10 -0.04 1.46 1.63 1njdA1 LYS 172 HD2 -0.07 -0.05 0.00 -0.04 1.69 1.53 1njdA1 LYS 172 HD3 -0.07 -0.04 0.00 -0.04 1.68 1.53 1njdA1 LYS 172 HE2 -0.07 -0.06 -0.06 -0.04 2.99 2.76 1njdA1 LYS 172 HE3 -0.10 0.09 -0.09 -0.04 2.99 2.85 1njdA1 THR 173 H -0.07 0.50 0.02 -0.55 8.28 8.17 1njdA1 THR 173 HA -0.20 0.12 0.73 -0.75 4.39 4.28 1njdA1 THR 173 HB -0.33 -0.07 0.08 -0.04 4.32 3.96 1njdA1 THR 173 HG23 -0.07 -0.01 0.00 -0.04 1.22 1.10 1njdA1 HIS 174 H -0.04 0.44 -0.35 -0.55 8.41 7.91 1njdA1 HIS 174 HA -0.05 0.05 0.56 -0.75 4.63 4.43 1njdA1 HIS 174 HB2 -0.04 0.09 0.16 -0.04 3.26 3.43 1njdA1 HIS 174 HB3 -0.01 -0.15 0.11 -0.04 3.20 3.10 1njdA1 HIS 174 HD2 -0.00 -0.07 0.05 -0.04 6.97 6.91 1njdA1 HIS 174 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.59 1njdA1 PRO 175 HA -0.16 0.11 0.46 -0.51 4.44 4.33 1njdA1 PRO 175 HB2 -0.61 -0.09 0.00 -0.04 2.28 1.55 1njdA1 PRO 175 HB3 -0.27 0.23 0.16 -0.04 2.02 2.09 1njdA1 PRO 175 HG2 -0.67 -0.12 0.06 -0.04 2.03 1.26 1njdA1 PRO 175 HG3 -0.34 0.06 0.04 -0.04 2.03 1.75 1njdA1 PRO 175 HD2 -0.14 0.07 -0.06 -0.04 3.68 3.51 1njdA1 PRO 175 HD3 -0.17 0.32 -0.17 -0.04 3.65 3.59 1njdA1 TYR 176 H -0.16 0.10 -0.26 -0.55 8.29 7.42 1njdA1 TYR 176 HA -0.09 0.19 0.59 -0.75 4.56 4.50 1njdA1 TYR 176 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.06 1njdA1 TYR 176 HB3 -0.03 -0.03 0.19 -0.04 2.98 3.07 1njdA1 TYR 176 HD2 -0.09 0.09 0.05 -0.04 7.15 7.16 1njdA1 TYR 176 HE2 -0.07 -0.04 0.02 -0.04 6.85 6.71 1njdA1 SER 177 H 0.03 0.49 -0.51 -0.55 8.46 7.92 1njdA1 SER 177 HA 0.05 -0.01 0.52 -0.75 4.49 4.30 1njdA1 SER 177 HB2 0.03 0.12 0.09 -0.04 3.95 4.15 1njdA1 SER 177 HB3 0.03 0.09 0.07 -0.04 3.93 4.08 1njdA1 ARG 178 H 0.05 0.17 0.23 -0.55 8.46 8.35 1njdA1 ARG 178 HA 0.12 0.18 0.56 -0.75 4.34 4.44 1njdA1 ARG 178 HB2 0.04 -0.03 0.12 -0.04 1.90 1.99 1njdA1 ARG 178 HB3 0.05 -0.01 0.17 -0.04 1.80 1.97 1njdA1 ARG 178 HG2 0.14 0.03 0.01 -0.04 1.67 1.81 1njdA1 ARG 178 HG3 0.09 0.12 0.10 -0.04 1.67 1.93 1njdA1 ARG 178 HD2 0.05 -0.03 0.03 -0.04 3.22 3.23 1njdA1 ARG 178 HD3 0.07 0.00 0.03 -0.04 3.22 3.28 1njdA1 ARG 179 H 0.02 0.03 -0.54 -0.55 8.46 7.43 1njdA1 ARG 179 HA -0.00 0.24 0.84 -0.75 4.34 4.66 1njdA1 ARG 179 HB2 -0.03 0.00 0.05 -0.04 1.90 1.89 1njdA1 ARG 179 HB3 -0.03 0.01 0.19 -0.04 1.80 1.92 1njdA1 ARG 179 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.60 1njdA1 ARG 179 HG3 -0.01 0.08 -0.22 -0.04 1.67 1.47 1njdA1 ARG 179 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.12 1njdA1 ARG 179 HD3 -0.01 -0.10 -0.03 -0.04 3.22 3.04 1njdA1 LEU 180 H 0.06 0.31 -0.32 -0.55 8.37 7.87 1njdA1 LEU 180 HA 0.04 0.10 0.40 -0.75 4.35 4.13 1njdA1 LEU 180 HB2 0.17 0.20 0.21 -0.04 1.64 2.19 1njdA1 LEU 180 HB3 0.18 -0.07 0.12 -0.04 1.64 1.83 1njdA1 LEU 180 HG 0.06 -0.00 -0.01 -0.04 1.64 1.64 1njdA1 LEU 180 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 1njdA1 LEU 180 HD23 0.00 0.02 -0.16 -0.04 0.89 0.72 1njdA1 ILE 181 H -0.03 0.52 0.01 -0.55 8.25 8.20 1njdA1 ILE 181 HA -0.09 0.30 1.04 -0.75 4.18 4.68 1njdA1 ILE 181 HB -0.08 0.01 0.03 -0.04 1.89 1.81 1njdA1 ILE 181 HG12 -0.06 -0.04 -0.11 -0.04 1.49 1.25 1njdA1 ILE 181 HG13 -0.04 0.02 -0.20 -0.04 1.21 0.95 1njdA1 ILE 181 HG23 -0.12 -0.02 -0.23 -0.04 0.93 0.53 1njdA1 ILE 181 HD13 -0.03 -0.03 -0.13 -0.04 0.88 0.65 1njdA1 VAL 182 H -0.39 0.56 0.35 -0.55 8.24 8.21 1njdA1 VAL 182 HA -0.26 0.14 0.80 -0.75 4.13 4.06 1njdA1 VAL 182 HB -1.42 -0.04 0.11 -0.04 2.12 0.73 1njdA1 VAL 182 HG13 -0.40 -0.01 -0.10 -0.04 0.97 0.43 1njdA1 VAL 182 HG23 -0.18 0.00 -0.19 -0.04 0.95 0.54 1njdA1 SER 183 H -0.21 0.23 0.15 -0.55 8.46 8.08 1njdA1 SER 183 HA 0.05 0.19 1.21 -0.75 4.49 5.18 1njdA1 SER 183 HB2 -0.05 0.00 0.00 -0.04 3.95 3.86 1njdA1 SER 183 HB3 -0.20 0.02 0.11 -0.04 3.93 3.82 1njdA1 ALA 184 H 0.37 0.66 0.33 -0.55 8.40 9.21 1njdA1 ALA 184 HA 0.53 0.12 0.67 -0.75 4.34 4.90 1njdA1 ALA 184 HB3 0.53 -0.01 0.04 -0.04 1.41 1.94 1njdA1 TRP 185 H 0.53 0.13 0.05 -0.55 7.97 8.13 1njdA1 TRP 185 HA 0.14 0.08 0.65 -0.75 4.62 4.72 1njdA1 TRP 185 HB2 0.16 0.02 0.11 -0.04 3.23 3.47 1njdA1 TRP 185 HB3 0.15 0.00 0.15 -0.04 3.23 3.49 1njdA1 TRP 185 HD1 0.10 -0.02 -0.22 -0.04 7.22 7.05 1njdA1 TRP 185 HE1 0.05 0.00 -0.11 -0.04 10.20 10.10 1njdA1 TRP 185 HE3 0.12 0.02 -0.08 -0.04 7.59 7.60 1njdA1 TRP 185 HZ2 0.05 0.01 -0.07 -0.04 7.44 7.39 1njdA1 TRP 185 HZ3 0.08 0.11 -0.21 -0.04 7.13 7.07 1njdA1 TRP 185 HH2 0.06 0.02 -0.08 -0.04 7.19 7.15 1njdA1 ASN 186 H -0.36 0.21 0.16 -0.55 8.53 8.00 1njdA1 ASN 186 HA 0.26 0.28 0.94 -0.75 4.76 5.49 1njdA1 ASN 186 HB2 -0.94 0.12 -0.05 -0.04 2.88 1.97 1njdA1 ASN 186 HB3 -0.45 -0.05 0.16 -0.04 2.79 2.40 1njdA1 ASN 186 HD21 -0.18 0.03 -0.00 -0.04 7.03 6.84 1njdA1 ASN 186 HD22 -1.26 0.07 -0.01 -0.04 7.74 6.50 1njdA1 PRO 187 HA -0.03 0.07 0.32 -0.51 4.44 4.28 1njdA1 PRO 187 HB2 0.07 0.02 0.05 -0.04 2.28 2.38 1njdA1 PRO 187 HB3 0.11 0.06 0.05 -0.04 2.02 2.20 1njdA1 PRO 187 HG2 0.18 0.06 0.05 -0.04 2.03 2.28 1njdA1 PRO 187 HG3 0.30 0.05 0.02 -0.04 2.03 2.36 1njdA1 PRO 187 HD2 0.19 0.10 0.18 -0.04 3.68 4.11 1njdA1 PRO 187 HD3 0.31 0.29 0.09 -0.04 3.65 4.31 1njdA1 GLU 188 H -0.05 0.09 -0.20 -0.55 8.60 7.88 1njdA1 GLU 188 HA -0.05 0.08 0.35 -0.75 4.29 3.92 1njdA1 GLU 188 HB2 -0.12 0.01 -0.04 -0.04 2.09 1.90 1njdA1 GLU 188 HB3 -0.07 0.03 0.03 -0.04 1.99 1.94 1njdA1 GLU 188 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 1njdA1 GLU 188 HG3 -0.01 -0.09 0.05 -0.04 2.34 2.25 1njdA1 ASP 189 H -0.22 0.14 -0.21 -0.55 8.40 7.56 1njdA1 ASP 189 HA -0.16 0.16 0.68 -0.75 4.63 4.55 1njdA1 ASP 189 HB2 -0.33 -0.00 0.12 -0.04 2.71 2.46 1njdA1 ASP 189 HB3 -0.24 0.04 -0.00 -0.04 2.70 2.46 1njdA1 VAL 190 H -0.36 0.42 -0.02 -0.55 8.24 7.73 1njdA1 VAL 190 HA -0.40 -0.06 0.16 -0.75 4.13 3.08 1njdA1 VAL 190 HB -0.29 0.11 0.00 -0.04 2.12 1.90 1njdA1 VAL 190 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.61 1njdA1 VAL 190 HG23 -1.54 0.02 -0.07 -0.04 0.95 -0.68 1njdA1 PRO 191 HA -0.03 0.06 0.62 -0.51 4.44 4.57 1njdA1 PRO 191 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 1njdA1 PRO 191 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 1njdA1 PRO 191 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 1njdA1 PRO 191 HG3 -0.01 -0.05 -0.02 -0.04 2.03 1.92 1njdA1 PRO 191 HD2 -0.09 0.24 -0.44 -0.04 3.68 3.34 1njdA1 PRO 191 HD3 -0.11 0.22 -0.10 -0.04 3.65 3.62 1njdA1 THR 192 H -0.09 0.33 -0.08 -0.55 8.28 7.89 1njdA1 THR 192 HA -0.04 0.06 0.69 -0.75 4.39 4.35 1njdA1 THR 192 HB -0.08 0.05 0.30 -0.04 4.32 4.55 1njdA1 THR 192 HG23 -0.04 -0.03 0.07 -0.04 1.22 1.18 1njdA1 MET 193 H -0.05 0.49 -0.29 -0.55 8.47 8.06 1njdA1 MET 193 HA -0.08 0.04 0.55 -0.75 4.52 4.27 1njdA1 MET 193 HB2 -0.17 0.16 -0.33 -0.04 2.15 1.77 1njdA1 MET 193 HB3 -0.16 -0.16 -0.35 -0.04 2.03 1.31 1njdA1 MET 193 HG2 -0.17 -0.05 0.01 -0.04 2.63 2.38 1njdA1 MET 193 HG3 -0.18 0.29 -0.44 -0.04 2.56 2.18 1njdA1 MET 193 HE3 -0.25 0.02 -0.09 -0.04 2.10 1.74 1njdA1 ALA 194 H -0.06 0.13 0.08 -0.55 8.40 8.01 1njdA1 ALA 194 HA 0.10 0.11 0.47 -0.75 4.34 4.27 1njdA1 ALA 194 HB3 0.19 -0.01 0.09 -0.04 1.41 1.65 1njdA1 LEU 195 H -0.28 0.07 -0.17 -0.55 8.37 7.45 1njdA1 LEU 195 HA -0.10 0.25 0.74 -0.75 4.35 4.49 1njdA1 LEU 195 HB2 -1.28 -0.06 -0.19 -0.04 1.64 0.07 1njdA1 LEU 195 HB3 -0.52 -0.07 0.09 -0.04 1.64 1.10 1njdA1 LEU 195 HG 0.03 0.05 0.00 -0.04 1.64 1.68 1njdA1 LEU 195 HD13 -0.11 -0.04 -0.04 -0.04 0.93 0.70 1njdA1 LEU 195 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 1njdA1 PRO 196 HA -0.25 0.07 0.38 -0.51 4.44 4.13 1njdA1 PRO 196 HB2 0.00 0.01 -0.12 -0.04 2.28 2.12 1njdA1 PRO 196 HB3 -0.42 0.05 0.03 -0.04 2.02 1.64 1njdA1 PRO 196 HG2 0.11 -0.05 0.01 -0.04 2.03 2.06 1njdA1 PRO 196 HG3 0.02 0.14 0.01 -0.04 2.03 2.15 1njdA1 PRO 196 HD2 -0.01 0.15 -0.01 -0.04 3.68 3.77 1njdA1 PRO 196 HD3 -0.09 0.27 -0.23 -0.04 3.65 3.56 1njdA1 PRO 197 HA 0.12 -0.09 0.29 -0.51 4.44 4.25 1njdA1 PRO 197 HB2 0.41 0.03 -0.32 -0.04 2.28 2.36 1njdA1 PRO 197 HB3 -0.12 -0.00 0.00 -0.04 2.02 1.86 1njdA1 PRO 197 HG2 0.42 -0.05 -0.15 -0.04 2.03 2.21 1njdA1 PRO 197 HG3 0.06 0.39 -0.16 -0.04 2.03 2.29 1njdA1 PRO 197 HD2 -0.36 0.05 0.12 -0.04 3.68 3.45 1njdA1 PRO 197 HD3 -0.22 0.15 0.14 -0.04 3.65 3.67 1njdA1 CYS 198 H 0.31 0.12 0.11 -0.55 8.50 8.48 1njdA1 CYS 198 HA 0.16 0.09 0.53 -0.75 4.58 4.61 1njdA1 CYS 198 HB2 0.12 -0.06 0.13 -0.04 2.97 3.11 1njdA1 CYS 198 HB3 -0.22 0.04 0.01 -0.04 2.97 2.76 1njdA1 HIS 199 H 0.53 0.05 -0.18 -0.55 8.41 8.27 1njdA1 HIS 199 HA 0.21 0.17 0.78 -0.75 4.63 5.04 1njdA1 HIS 199 HB2 0.36 -0.03 0.12 -0.04 3.26 3.68 1njdA1 HIS 199 HB3 0.18 0.06 0.01 -0.04 3.20 3.40 1njdA1 HIS 199 HD2 -0.01 0.06 -0.11 -0.04 6.97 6.86 1njdA1 HIS 199 HE1 0.26 -0.00 -0.05 -0.04 7.75 7.92 1njdA1 THR 200 H 0.26 0.27 -0.02 -0.55 8.28 8.25 1njdA1 THR 200 HA 0.47 -0.01 0.27 -0.75 4.39 4.37 1njdA1 THR 200 HB 0.29 0.12 0.14 -0.04 4.32 4.84 1njdA1 THR 200 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 1njdA1 LEU 201 H 0.27 0.38 0.10 -0.55 8.37 8.57 1njdA1 LEU 201 HA 0.15 0.17 0.87 -0.75 4.35 4.79 1njdA1 LEU 201 HB2 0.10 0.06 -0.29 -0.04 1.64 1.46 1njdA1 LEU 201 HB3 0.09 -0.07 -0.06 -0.04 1.64 1.56 1njdA1 LEU 201 HG -0.05 0.14 0.05 -0.04 1.64 1.74 1njdA1 LEU 201 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1njdA1 LEU 201 HD23 -0.03 -0.02 -0.23 -0.04 0.89 0.57 1njdA1 TYR 202 H -0.19 0.57 0.41 -0.55 8.29 8.53 1njdA1 TYR 202 HA -0.07 0.25 1.02 -0.75 4.56 5.00 1njdA1 TYR 202 HB2 -0.20 0.07 0.09 -0.04 3.06 2.98 1njdA1 TYR 202 HB3 -0.08 -0.06 -0.03 -0.04 2.98 2.77 1njdA1 TYR 202 HD2 -0.26 0.00 -0.20 -0.04 7.15 6.64 1njdA1 TYR 202 HE2 -0.21 0.00 -0.11 -0.04 6.85 6.49 1njdA1 GLN 203 H -0.04 0.62 0.41 -0.55 8.47 8.92 1njdA1 GLN 203 HA -0.07 0.30 0.96 -0.75 4.36 4.80 1njdA1 GLN 203 HB2 -0.03 -0.04 -0.17 -0.04 2.15 1.87 1njdA1 GLN 203 HB3 -0.03 -0.09 0.05 -0.04 2.02 1.92 1njdA1 GLN 203 HG2 0.06 0.18 -0.23 -0.04 2.40 2.37 1njdA1 GLN 203 HG3 0.04 -0.01 -0.18 -0.04 2.39 2.20 1njdA1 GLN 203 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 1njdA1 GLN 203 HE22 0.07 0.02 -0.08 -0.04 7.69 7.65 1njdA1 PHE 204 H 0.21 0.56 0.30 -0.55 8.34 8.86 1njdA1 PHE 204 HA 0.11 0.21 1.00 -0.75 4.62 5.19 1njdA1 PHE 204 HB2 0.04 0.00 0.08 -0.04 3.15 3.23 1njdA1 PHE 204 HB3 0.05 0.04 0.09 -0.04 3.06 3.20 1njdA1 PHE 204 HD2 0.04 0.14 -0.02 -0.04 7.28 7.40 1njdA1 PHE 204 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.25 1njdA1 PHE 204 HZ 0.10 -0.04 -0.10 -0.04 7.32 7.24 1njdA1 TYR 205 H 0.31 0.53 0.36 -0.55 8.29 8.93 1njdA1 TYR 205 HA 0.09 0.17 0.72 -0.75 4.56 4.79 1njdA1 TYR 205 HB2 0.06 0.06 -0.30 -0.04 3.06 2.83 1njdA1 TYR 205 HB3 0.06 -0.10 -0.05 -0.04 2.98 2.85 1njdA1 TYR 205 HD2 0.06 -0.00 -0.10 -0.04 7.15 7.06 1njdA1 TYR 205 HE2 0.05 -0.02 -0.09 -0.04 6.85 6.74 1njdA1 VAL 206 H -0.31 0.29 0.18 -0.55 8.24 7.85 1njdA1 VAL 206 HA -0.09 0.30 1.15 -0.75 4.13 4.74 1njdA1 VAL 206 HB -0.27 0.27 0.08 -0.04 2.12 2.16 1njdA1 VAL 206 HG13 -0.25 -0.03 -0.24 -0.04 0.97 0.41 1njdA1 VAL 206 HG23 -0.09 0.01 -0.10 -0.04 0.95 0.72 1njdA1 ASN 207 H -0.06 0.64 0.20 -0.55 8.53 8.76 1njdA1 ASN 207 HA 0.13 0.06 0.57 -0.75 4.76 4.76 1njdA1 ASN 207 HB2 -0.29 0.04 -0.28 -0.04 2.88 2.31 1njdA1 ASN 207 HB3 0.05 -0.01 -0.00 -0.04 2.79 2.78 1njdA1 ASN 207 HD21 0.03 -0.01 0.00 -0.04 7.03 7.01 1njdA1 ASN 207 HD22 0.14 -0.01 -0.04 -0.04 7.74 7.79 1njdA1 ASP 208 H 0.11 0.19 0.13 -0.55 8.40 8.27 1njdA1 ASP 208 HA 0.05 0.05 0.34 -0.75 4.63 4.31 1njdA1 ASP 208 HB2 0.04 0.20 0.04 -0.04 2.71 2.95 1njdA1 ASP 208 HB3 0.03 0.02 0.19 -0.04 2.70 2.90 1njdA1 GLY 209 H 0.00 0.03 -0.29 -0.55 8.43 7.63 1njdA1 GLY 209 HA2 -0.04 0.06 0.26 -0.51 4.01 3.79 1njdA1 GLY 209 HA3 -0.00 0.12 0.49 -0.51 4.01 4.11 1njdA1 LYS 210 H 0.01 0.33 -0.47 -0.55 8.42 7.74 1njdA1 LYS 210 HA 0.02 0.17 0.66 -0.75 4.32 4.42 1njdA1 LYS 210 HB2 0.04 0.10 0.03 -0.04 1.87 2.01 1njdA1 LYS 210 HB3 0.05 -0.07 -0.27 -0.04 1.79 1.45 1njdA1 LYS 210 HG2 0.03 0.07 -0.19 -0.04 1.46 1.33 1njdA1 LYS 210 HG3 0.03 0.04 -0.24 -0.04 1.46 1.25 1njdA1 LYS 210 HD2 0.05 -0.07 -0.03 -0.04 1.69 1.60 1njdA1 LYS 210 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1njdA1 LYS 210 HE2 0.04 0.05 -0.01 -0.04 2.99 3.03 1njdA1 LYS 210 HE3 0.04 -0.07 -0.02 -0.04 2.99 2.90 1njdA1 LEU 211 H 0.03 0.70 0.13 -0.55 8.37 8.68 1njdA1 LEU 211 HA 0.06 0.27 1.10 -0.75 4.35 5.03 1njdA1 LEU 211 HB2 0.01 0.01 0.01 -0.04 1.64 1.63 1njdA1 LEU 211 HB3 0.04 0.03 0.19 -0.04 1.64 1.86 1njdA1 LEU 211 HG 0.21 0.12 -0.06 -0.04 1.64 1.87 1njdA1 LEU 211 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1njdA1 LEU 211 HD23 0.13 -0.04 -0.09 -0.04 0.89 0.86 1njdA1 SER 212 H 0.19 0.62 0.40 -0.55 8.46 9.12 1njdA1 SER 212 HA 0.13 0.18 1.05 -0.75 4.49 5.09 1njdA1 SER 212 HB2 0.24 0.02 0.05 -0.04 3.95 4.23 1njdA1 SER 212 HB3 0.10 0.04 0.12 -0.04 3.93 4.15 1njdA1 LEU 213 H 0.13 0.55 0.43 -0.55 8.37 8.93 1njdA1 LEU 213 HA -0.00 0.35 0.98 -0.75 4.35 4.93 1njdA1 LEU 213 HB2 0.07 0.05 -0.14 -0.04 1.64 1.58 1njdA1 LEU 213 HB3 0.16 -0.06 0.08 -0.04 1.64 1.78 1njdA1 LEU 213 HG -0.41 0.07 -0.09 -0.04 1.64 1.18 1njdA1 LEU 213 HD13 -0.28 -0.00 -0.15 -0.04 0.93 0.46 1njdA1 LEU 213 HD23 0.10 -0.02 -0.40 -0.04 0.89 0.53 1njdA1 GLN 214 H -0.06 0.70 0.40 -0.55 8.47 8.97 1njdA1 GLN 214 HA -0.15 0.29 1.18 -0.75 4.36 4.92 1njdA1 GLN 214 HB2 -0.09 -0.03 -0.02 -0.04 2.15 1.97 1njdA1 GLN 214 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.00 1njdA1 GLN 214 HG2 -0.07 -0.00 -0.29 -0.04 2.40 2.00 1njdA1 GLN 214 HG3 -0.15 0.03 -0.00 -0.04 2.39 2.23 1njdA1 GLN 214 HE21 -0.07 -0.00 -0.10 -0.04 6.97 6.75 1njdA1 GLN 214 HE22 -0.09 -0.01 -0.14 -0.04 7.69 7.42 1njdA1 LEU 215 H -0.21 0.67 0.41 -0.55 8.37 8.69 1njdA1 LEU 215 HA -0.00 0.23 1.10 -0.75 4.35 4.93 1njdA1 LEU 215 HB2 -0.16 -0.01 -0.07 -0.04 1.64 1.36 1njdA1 LEU 215 HB3 -0.29 -0.03 0.17 -0.04 1.64 1.45 1njdA1 LEU 215 HG -1.28 -0.03 -0.09 -0.04 1.64 0.21 1njdA1 LEU 215 HD13 -0.21 -0.02 -0.26 -0.04 0.93 0.39 1njdA1 LEU 215 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 1njdA1 TYR 216 H 0.12 0.84 0.36 -0.55 8.29 9.06 1njdA1 TYR 216 HA -0.08 0.23 0.94 -0.75 4.56 4.90 1njdA1 TYR 216 HB2 -0.05 0.02 -0.00 -0.04 3.06 2.98 1njdA1 TYR 216 HB3 -0.01 -0.08 0.16 -0.04 2.98 3.01 1njdA1 TYR 216 HD2 -0.06 -0.06 -0.16 -0.04 7.15 6.83 1njdA1 TYR 216 HE2 -0.08 -0.01 -0.13 -0.04 6.85 6.59 1njdA1 GLN 217 H -0.48 0.82 0.24 -0.55 8.47 8.50 1njdA1 GLN 217 HA -0.02 0.17 1.13 -0.75 4.36 4.89 1njdA1 GLN 217 HB2 -0.00 -0.00 -0.10 -0.04 2.15 2.01 1njdA1 GLN 217 HB3 -0.09 -0.06 0.06 -0.04 2.02 1.89 1njdA1 GLN 217 HG2 0.06 -0.00 -0.16 -0.04 2.40 2.26 1njdA1 GLN 217 HG3 -0.14 0.08 -0.07 -0.04 2.39 2.23 1njdA1 GLN 217 HE21 0.34 -0.15 -0.06 -0.04 6.97 7.06 1njdA1 GLN 217 HE22 0.12 0.49 0.17 -0.04 7.69 8.42 1njdA1 ARG 218 H 0.07 0.29 0.20 -0.55 8.46 8.46 1njdA1 ARG 218 HA 0.05 -0.00 0.45 -0.75 4.34 4.08 1njdA1 ARG 218 HB2 0.09 -0.00 0.12 -0.04 1.90 2.07 1njdA1 ARG 218 HB3 0.10 0.01 0.13 -0.04 1.80 1.99 1njdA1 ARG 218 HG2 0.16 0.08 0.20 -0.04 1.67 2.06 1njdA1 ARG 218 HG3 0.15 -0.02 -0.21 -0.04 1.67 1.55 1njdA1 ARG 218 HD2 0.11 -0.05 -0.05 -0.04 3.22 3.19 1njdA1 ARG 218 HD3 0.08 0.00 -0.02 -0.04 3.22 3.25 1njdA1 SER 219 H 0.10 0.28 -0.15 -0.55 8.46 8.15 1njdA1 SER 219 HA 0.20 0.22 0.80 -0.75 4.49 4.95 1njdA1 SER 219 HB2 0.15 0.05 -0.20 -0.04 3.95 3.91 1njdA1 SER 219 HB3 0.18 -0.04 0.01 -0.04 3.93 4.03 1njdA1 ALA 220 H 0.28 0.59 0.22 -0.55 8.40 8.94 1njdA1 ALA 220 HA 0.16 0.09 0.74 -0.75 4.34 4.57 1njdA1 ALA 220 HB3 0.26 0.02 -0.19 -0.04 1.41 1.45 1njdA1 ASP 221 H 0.07 0.16 0.11 -0.55 8.40 8.19 1njdA1 ASP 221 HA -0.40 0.41 0.84 -0.75 4.63 4.72 1njdA1 ASP 221 HB2 0.12 0.12 0.11 -0.04 2.71 3.02 1njdA1 ASP 221 HB3 0.13 -0.12 0.26 -0.04 2.70 2.93 1njdA1 ILE 222 H -0.11 0.62 0.10 -0.55 8.25 8.30 1njdA1 ILE 222 HA 0.05 0.02 0.19 -0.75 4.18 3.68 1njdA1 ILE 222 HB 0.03 -0.06 -0.03 -0.04 1.89 1.79 1njdA1 ILE 222 HG12 -0.15 -0.02 -0.26 -0.04 1.49 1.01 1njdA1 ILE 222 HG13 -0.17 0.12 -0.20 -0.04 1.21 0.92 1njdA1 ILE 222 HG23 -0.08 0.03 -0.22 -0.04 0.93 0.62 1njdA1 ILE 222 HD13 -0.33 -0.01 -0.17 -0.04 0.88 0.32 1njdA1 PHE 223 H 0.36 0.01 -0.14 -0.55 8.34 8.02 1njdA1 PHE 223 HA 0.25 0.20 0.40 -0.75 4.62 4.71 1njdA1 PHE 223 HB2 0.23 0.01 0.06 -0.04 3.15 3.42 1njdA1 PHE 223 HB3 0.32 -0.15 0.12 -0.04 3.06 3.31 1njdA1 PHE 223 HD2 -0.14 -0.02 -0.09 -0.04 7.28 6.98 1njdA1 PHE 223 HE2 -0.03 0.05 -0.20 -0.04 7.38 7.16 1njdA1 PHE 223 HZ 0.01 0.03 -0.19 -0.04 7.32 7.13 1njdA1 LEU 224 H 0.31 -0.01 0.02 -0.55 8.37 8.15 1njdA1 LEU 224 HA -0.12 0.21 0.60 -0.75 4.35 4.29 1njdA1 LEU 224 HB2 0.14 -0.07 0.05 -0.04 1.64 1.72 1njdA1 LEU 224 HB3 0.02 0.03 0.04 -0.04 1.64 1.69 1njdA1 LEU 224 HG 0.20 -0.08 -0.01 -0.04 1.64 1.71 1njdA1 LEU 224 HD13 0.11 0.01 -0.05 -0.04 0.93 0.96 1njdA1 LEU 224 HD23 -0.08 0.04 -0.06 -0.04 0.89 0.75 1njdA1 GLY 225 H 0.16 0.15 -0.09 -0.55 8.43 8.11 1njdA1 GLY 225 HA2 0.15 0.09 0.57 -0.51 4.01 4.32 1njdA1 GLY 225 HA3 0.18 -0.10 0.36 -0.51 4.01 3.94 1njdA1 VAL 226 H 0.22 0.54 -0.02 -0.55 8.24 8.43 1njdA1 VAL 226 HA 0.38 -0.07 0.25 -0.75 4.13 3.94 1njdA1 VAL 226 HB 0.42 0.34 0.10 -0.04 2.12 2.94 1njdA1 VAL 226 HG13 0.46 -0.01 -0.13 -0.04 0.97 1.26 1njdA1 VAL 226 HG23 0.19 -0.01 -0.21 -0.04 0.95 0.88 1njdA1 PRO 227 HA -0.16 0.04 0.33 -0.51 4.44 4.14 1njdA1 PRO 227 HB2 -0.13 0.02 0.01 -0.04 2.28 2.15 1njdA1 PRO 227 HB3 -0.26 -0.01 0.06 -0.04 2.02 1.77 1njdA1 PRO 227 HG2 -0.19 0.20 0.06 -0.04 2.03 2.05 1njdA1 PRO 227 HG3 -0.46 -0.01 0.03 -0.04 2.03 1.54 1njdA1 PRO 227 HD2 0.12 0.11 -0.63 -0.04 3.68 3.25 1njdA1 PRO 227 HD3 0.12 0.23 -0.13 -0.04 3.65 3.83 1njdA1 PHE 228 H 0.39 0.35 -0.17 -0.55 8.34 8.36 1njdA1 PHE 228 HA 0.01 0.03 0.44 -0.75 4.62 4.35 1njdA1 PHE 228 HB2 0.07 0.15 0.15 -0.04 3.15 3.48 1njdA1 PHE 228 HB3 0.05 -0.07 -0.01 -0.04 3.06 2.99 1njdA1 PHE 228 HD2 -0.01 0.06 0.02 -0.04 7.28 7.32 1njdA1 PHE 228 HE2 -0.03 -0.00 0.03 -0.04 7.38 7.34 1njdA1 PHE 228 HZ -0.01 -0.01 0.05 -0.04 7.32 7.31 1njdA1 ASP 229 H 0.31 0.53 -0.12 -0.55 8.40 8.57 1njdA1 ASP 229 HA 0.25 -0.03 0.33 -0.75 4.63 4.42 1njdA1 ASP 229 HB2 0.48 0.09 -0.01 -0.04 2.71 3.23 1njdA1 ASP 229 HB3 0.46 -0.03 -0.10 -0.04 2.70 3.00 1njdA1 ILE 230 H 0.17 0.67 -0.18 -0.55 8.25 8.36 1njdA1 ILE 230 HA 0.08 0.01 0.43 -0.75 4.18 3.95 1njdA1 ILE 230 HB -0.11 0.14 0.11 -0.04 1.89 1.98 1njdA1 ILE 230 HG12 0.61 -0.06 -0.05 -0.04 1.49 1.94 1njdA1 ILE 230 HG13 0.36 0.22 0.02 -0.04 1.21 1.76 1njdA1 ILE 230 HG23 -0.50 -0.02 -0.07 -0.04 0.93 0.29 1njdA1 ILE 230 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.92 1njdA1 ALA 231 H -0.07 0.37 -0.23 -0.55 8.40 7.93 1njdA1 ALA 231 HA -0.27 0.03 0.30 -0.75 4.34 3.65 1njdA1 ALA 231 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1njdA1 SER 232 H 0.00 0.70 0.03 -0.55 8.46 8.65 1njdA1 SER 232 HA -0.09 0.00 0.29 -0.75 4.49 3.94 1njdA1 SER 232 HB2 -0.14 0.06 0.02 -0.04 3.95 3.84 1njdA1 SER 232 HB3 -0.20 -0.04 0.00 -0.04 3.93 3.65 1njdA1 TYR 233 H -0.13 0.39 -0.44 -0.55 8.29 7.56 1njdA1 TYR 233 HA -0.22 0.07 0.68 -0.75 4.56 4.34 1njdA1 TYR 233 HB2 -0.72 0.16 0.04 -0.04 3.06 2.49 1njdA1 TYR 233 HB3 -0.43 -0.02 -0.06 -0.04 2.98 2.43 1njdA1 TYR 233 HD2 -0.27 0.18 -0.03 -0.04 7.15 6.99 1njdA1 TYR 233 HE2 -0.62 -0.02 -0.09 -0.04 6.85 6.08 1njdA1 ALA 234 H -0.57 0.65 0.00 -0.55 8.40 7.94 1njdA1 ALA 234 HA -0.31 0.03 0.46 -0.75 4.34 3.76 1njdA1 ALA 234 HB3 -0.57 0.02 0.10 -0.04 1.41 0.91 1njdA1 LEU 235 H 0.02 0.47 -0.36 -0.55 8.37 7.96 1njdA1 LEU 235 HA 0.41 0.04 0.35 -0.75 4.35 4.39 1njdA1 LEU 235 HB2 0.29 0.28 0.06 -0.04 1.64 2.24 1njdA1 LEU 235 HB3 0.05 0.07 -0.00 -0.04 1.64 1.72 1njdA1 LEU 235 HG 0.13 -0.01 -0.07 -0.04 1.64 1.64 1njdA1 LEU 235 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.64 1njdA1 LEU 235 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1njdA1 LEU 236 H -0.07 0.42 -0.10 -0.55 8.37 8.08 1njdA1 LEU 236 HA 0.03 -0.02 0.33 -0.75 4.35 3.94 1njdA1 LEU 236 HB2 -0.17 0.16 0.16 -0.04 1.64 1.74 1njdA1 LEU 236 HB3 -0.14 0.09 0.05 -0.04 1.64 1.59 1njdA1 LEU 236 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 1njdA1 LEU 236 HD13 -0.37 -0.00 -0.12 -0.04 0.93 0.40 1njdA1 LEU 236 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1njdA1 THR 237 H 0.04 0.45 -0.49 -0.55 8.28 7.73 1njdA1 THR 237 HA 0.20 0.02 0.35 -0.75 4.39 4.20 1njdA1 THR 237 HB 0.05 0.17 0.07 -0.04 4.32 4.57 1njdA1 THR 237 HG23 0.10 -0.02 -0.14 -0.04 1.22 1.11 1njdA1 HIS 238 H 0.23 0.36 -0.25 -0.55 8.41 8.21 1njdA1 HIS 238 HA 0.09 0.02 0.34 -0.75 4.63 4.32 1njdA1 HIS 238 HB2 0.11 0.14 0.24 -0.04 3.26 3.72 1njdA1 HIS 238 HB3 0.06 -0.05 -0.05 -0.04 3.20 3.12 1njdA1 HIS 238 HD2 0.08 0.01 -0.03 -0.04 6.97 6.99 1njdA1 HIS 238 HE1 0.24 0.02 -0.02 -0.04 7.75 7.95 1njdA1 LEU 239 H 0.12 0.69 -0.03 -0.55 8.37 8.61 1njdA1 LEU 239 HA -0.03 0.02 0.30 -0.75 4.35 3.88 1njdA1 LEU 239 HB2 0.00 0.03 0.11 -0.04 1.64 1.75 1njdA1 LEU 239 HB3 -0.13 -0.04 -0.02 -0.04 1.64 1.41 1njdA1 LEU 239 HG 0.03 0.10 -0.07 -0.04 1.64 1.66 1njdA1 LEU 239 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1njdA1 LEU 239 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.60 1njdA1 VAL 240 H 0.04 0.63 -0.13 -0.55 8.24 8.22 1njdA1 VAL 240 HA -0.13 -0.05 0.31 -0.75 4.13 3.51 1njdA1 VAL 240 HB 0.04 0.12 0.08 -0.04 2.12 2.32 1njdA1 VAL 240 HG13 -0.44 -0.01 -0.08 -0.04 0.97 0.39 1njdA1 VAL 240 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.88 1njdA1 ALA 241 H 0.04 0.48 -0.30 -0.55 8.40 8.07 1njdA1 ALA 241 HA -0.02 -0.03 0.38 -0.75 4.34 3.91 1njdA1 ALA 241 HB3 0.03 0.05 -0.03 -0.04 1.41 1.42 1njdA1 HIS 242 H 0.13 0.67 -0.08 -0.55 8.41 8.58 1njdA1 HIS 242 HA 0.07 0.02 0.36 -0.75 4.63 4.32 1njdA1 HIS 242 HB2 0.06 -0.07 0.04 -0.04 3.26 3.25 1njdA1 HIS 242 HB3 -0.05 0.12 0.16 -0.04 3.20 3.39 1njdA1 HIS 242 HD2 -0.13 -0.11 -0.15 -0.04 6.97 6.54 1njdA1 HIS 242 HE1 -0.18 -0.03 -0.16 -0.04 7.75 7.33 1njdA1 GLU 243 H -0.01 0.40 -0.08 -0.55 8.60 8.36 1njdA1 GLU 243 HA -0.08 0.17 0.60 -0.75 4.29 4.22 1njdA1 GLU 243 HB2 -0.17 -0.14 0.23 -0.04 2.09 1.97 1njdA1 GLU 243 HB3 -0.15 0.06 0.23 -0.04 1.99 2.09 1njdA1 GLU 243 HG2 -0.16 0.01 -0.09 -0.04 2.34 2.07 1njdA1 GLU 243 HG3 -0.11 0.03 -0.16 -0.04 2.34 2.06 1njdA1 CYS 244 H -0.10 0.57 -0.00 -0.55 8.50 8.42 1njdA1 CYS 244 HA -0.11 0.01 0.38 -0.75 4.58 4.11 1njdA1 CYS 244 HB2 -0.10 0.03 0.05 -0.04 2.97 2.92 1njdA1 CYS 244 HB3 -0.11 -0.03 0.06 -0.04 2.97 2.85 1njdA1 GLY 245 H -0.08 0.26 -0.85 -0.55 8.43 7.21 1njdA1 GLY 245 HA2 -0.06 0.04 0.30 -0.51 4.01 3.78 1njdA1 GLY 245 HA3 -0.09 -0.06 0.37 -0.51 4.01 3.71 1njdA1 LEU 246 H -0.02 0.57 0.00 -0.55 8.37 8.37 1njdA1 LEU 246 HA -0.03 0.13 0.84 -0.75 4.35 4.54 1njdA1 LEU 246 HB2 -0.03 -0.07 0.01 -0.04 1.64 1.51 1njdA1 LEU 246 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 1njdA1 LEU 246 HG -0.07 0.21 -0.33 -0.04 1.64 1.41 1njdA1 LEU 246 HD13 -0.08 -0.02 -0.11 -0.04 0.93 0.68 1njdA1 LEU 246 HD23 -0.08 -0.03 -0.10 -0.04 0.89 0.64 1njdA1 GLU 247 H 0.00 0.70 0.38 -0.55 8.60 9.14 1njdA1 GLU 247 HA 0.03 0.09 0.65 -0.75 4.29 4.31 1njdA1 GLU 247 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 1njdA1 GLU 247 HB3 0.03 -0.03 0.13 -0.04 1.99 2.09 1njdA1 GLU 247 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 1njdA1 GLU 247 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 1njdA1 VAL 248 H 0.02 0.12 0.17 -0.55 8.24 8.00 1njdA1 VAL 248 HA -0.03 0.19 0.78 -0.75 4.13 4.32 1njdA1 VAL 248 HB -0.15 0.03 0.04 -0.04 2.12 1.99 1njdA1 VAL 248 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.78 1njdA1 VAL 248 HG23 -0.48 0.02 -0.09 -0.04 0.95 0.35 1njdA1 GLY 249 H 0.03 0.71 0.19 -0.55 8.43 8.82 1njdA1 GLY 249 HA2 0.06 0.16 0.84 -0.51 4.01 4.56 1njdA1 GLY 249 HA3 0.08 -0.04 0.14 -0.51 4.01 3.69 1njdA1 GLU 250 H 0.10 0.14 0.21 -0.55 8.60 8.50 1njdA1 GLU 250 HA 0.13 0.24 1.24 -0.75 4.29 5.15 1njdA1 GLU 250 HB2 0.05 -0.04 0.02 -0.04 2.09 2.07 1njdA1 GLU 250 HB3 0.05 -0.00 -0.06 -0.04 1.99 1.94 1njdA1 GLU 250 HG2 0.06 -0.00 -0.13 -0.04 2.34 2.23 1njdA1 GLU 250 HG3 0.06 -0.05 -0.18 -0.04 2.34 2.14 1njdA1 PHE 251 H 0.27 0.54 0.40 -0.55 8.34 9.00 1njdA1 PHE 251 HA 0.05 0.26 1.02 -0.75 4.62 5.20 1njdA1 PHE 251 HB2 0.06 0.03 0.06 -0.04 3.15 3.25 1njdA1 PHE 251 HB3 0.18 -0.04 0.23 -0.04 3.06 3.39 1njdA1 PHE 251 HD2 0.07 0.03 -0.05 -0.04 7.28 7.29 1njdA1 PHE 251 HE2 -0.08 -0.04 -0.12 -0.04 7.38 7.10 1njdA1 PHE 251 HZ -0.66 -0.02 -0.12 -0.04 7.32 6.49 1njdA1 ILE 252 H -0.23 0.83 0.42 -0.55 8.25 8.71 1njdA1 ILE 252 HA -0.29 0.21 1.11 -0.75 4.18 4.46 1njdA1 ILE 252 HB -0.17 -0.03 0.18 -0.04 1.89 1.82 1njdA1 ILE 252 HG12 -0.11 0.01 -0.10 -0.04 1.49 1.25 1njdA1 ILE 252 HG13 -0.10 -0.07 -0.30 -0.04 1.21 0.70 1njdA1 ILE 252 HG23 -0.16 0.00 -0.13 -0.04 0.93 0.60 1njdA1 ILE 252 HD13 -0.06 0.03 -0.16 -0.04 0.88 0.65 1njdA1 HIS 253 H -0.27 0.80 0.34 -0.55 8.41 8.74 1njdA1 HIS 253 HA -0.50 0.12 0.96 -0.75 4.63 4.45 1njdA1 HIS 253 HB2 -0.27 0.00 -0.05 -0.04 3.26 2.91 1njdA1 HIS 253 HB3 -0.07 -0.05 0.13 -0.04 3.20 3.17 1njdA1 HIS 253 HD2 -0.67 0.17 -0.14 -0.04 6.97 6.28 1njdA1 HIS 253 HE1 0.33 -0.06 -0.21 -0.04 7.75 7.76 1njdA1 THR 254 H -0.21 0.75 0.35 -0.55 8.28 8.62 1njdA1 THR 254 HA -0.17 0.29 1.15 -0.75 4.39 4.90 1njdA1 THR 254 HB -0.09 0.04 0.15 -0.04 4.32 4.37 1njdA1 THR 254 HG23 -0.08 -0.01 -0.10 -0.04 1.22 1.00 1njdA1 PHE 255 H 0.01 0.74 0.41 -0.55 8.34 8.94 1njdA1 PHE 255 HA -0.26 0.21 1.03 -0.75 4.62 4.84 1njdA1 PHE 255 HB2 -0.06 -0.01 0.00 -0.04 3.15 3.04 1njdA1 PHE 255 HB3 -0.09 -0.03 -0.22 -0.04 3.06 2.68 1njdA1 PHE 255 HD2 -0.04 0.05 -0.22 -0.04 7.28 7.02 1njdA1 PHE 255 HE2 -0.13 -0.03 -0.19 -0.04 7.38 7.00 1njdA1 PHE 255 HZ -0.51 -0.02 -0.16 -0.04 7.32 6.59 1njdA1 GLY 256 H -0.02 0.54 0.04 -0.55 8.43 8.44 1njdA1 GLY 256 HA2 -0.23 0.10 0.85 -0.51 4.01 4.22 1njdA1 GLY 256 HA3 0.08 0.05 0.45 -0.51 4.01 4.08 1njdA1 ASP 257 H 0.19 0.65 0.20 -0.55 8.40 8.90 1njdA1 ASP 257 HA 0.25 0.31 0.68 -0.75 4.63 5.10 1njdA1 ASP 257 HB2 0.14 0.00 0.18 -0.04 2.71 2.98 1njdA1 ASP 257 HB3 0.11 -0.03 0.39 -0.04 2.70 3.12 1njdA1 ALA 258 H 0.05 0.48 0.19 -0.55 8.40 8.57 1njdA1 ALA 258 HA -0.07 -0.02 0.59 -0.75 4.34 4.08 1njdA1 ALA 258 HB3 -0.38 -0.01 -0.02 -0.04 1.41 0.96 1njdA1 HIS 259 H -0.13 0.72 0.46 -0.55 8.41 8.91 1njdA1 HIS 259 HA -0.11 0.38 1.13 -0.75 4.63 5.28 1njdA1 HIS 259 HB2 -0.27 -0.06 -0.22 -0.04 3.26 2.67 1njdA1 HIS 259 HB3 -0.13 0.04 -0.30 -0.04 3.20 2.77 1njdA1 HIS 259 HD2 -1.05 -0.05 -0.22 -0.04 6.97 5.60 1njdA1 HIS 259 HE1 0.07 -0.10 -0.14 -0.04 7.75 7.54 1njdA1 LEU 260 H -0.01 0.76 0.28 -0.55 8.37 8.84 1njdA1 LEU 260 HA 0.00 -0.09 0.86 -0.75 4.35 4.37 1njdA1 LEU 260 HB2 0.01 0.01 -0.01 -0.04 1.64 1.60 1njdA1 LEU 260 HB3 0.07 0.12 0.15 -0.04 1.64 1.94 1njdA1 LEU 260 HG 0.09 0.01 -0.13 -0.04 1.64 1.56 1njdA1 LEU 260 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.87 1njdA1 LEU 260 HD23 0.11 0.01 -0.19 -0.04 0.89 0.78 1njdA1 TYR 261 H 0.04 0.04 0.18 -0.55 8.29 8.00 1njdA1 TYR 261 HA -0.14 0.25 0.63 -0.75 4.56 4.54 1njdA1 TYR 261 HB2 -0.70 -0.06 0.14 -0.04 3.06 2.39 1njdA1 TYR 261 HB3 -0.29 -0.03 0.04 -0.04 2.98 2.67 1njdA1 TYR 261 HD2 -0.08 -0.01 0.01 -0.04 7.15 7.03 1njdA1 TYR 261 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.81 1njdA1 VAL 262 H -0.11 0.73 0.23 -0.55 8.24 8.54 1njdA1 VAL 262 HA 0.06 0.11 0.30 -0.75 4.13 3.84 1njdA1 VAL 262 HB 0.06 0.01 0.08 -0.04 2.12 2.23 1njdA1 VAL 262 HG13 -0.36 0.04 -0.20 -0.04 0.97 0.41 1njdA1 VAL 262 HG23 0.02 0.06 0.02 -0.04 0.95 1.00 1njdA1 ASN 263 H -0.02 0.09 -0.43 -0.55 8.53 7.63 1njdA1 ASN 263 HA 0.06 0.18 0.71 -0.75 4.76 4.95 1njdA1 ASN 263 HB2 0.10 0.04 0.16 -0.04 2.88 3.14 1njdA1 ASN 263 HB3 0.04 0.01 0.06 -0.04 2.79 2.86 1njdA1 ASN 263 HD21 -0.02 0.00 -0.19 -0.04 7.03 6.78 1njdA1 ASN 263 HD22 0.06 -0.00 -0.05 -0.04 7.74 7.70 1njdA1 HIS 264 H 0.06 0.46 -0.33 -0.55 8.41 8.07 1njdA1 HIS 264 HA -0.16 0.20 0.84 -0.75 4.63 4.75 1njdA1 HIS 264 HB2 -0.01 0.13 0.02 -0.04 3.26 3.36 1njdA1 HIS 264 HB3 -0.44 -0.05 0.11 -0.04 3.20 2.78 1njdA1 HIS 264 HD2 0.03 0.17 -0.68 -0.04 6.97 6.45 1njdA1 HIS 264 HE1 0.15 -0.10 0.01 -0.04 7.75 7.77 1njdA1 LEU 265 H 0.06 0.27 -0.20 -0.55 8.37 7.95 1njdA1 LEU 265 HA 0.01 0.10 0.37 -0.75 4.35 4.08 1njdA1 LEU 265 HB2 0.06 0.02 0.14 -0.04 1.64 1.82 1njdA1 LEU 265 HB3 0.03 0.05 -0.01 -0.04 1.64 1.67 1njdA1 LEU 265 HG 0.15 -0.08 0.01 -0.04 1.64 1.68 1njdA1 LEU 265 HD13 0.28 0.06 0.07 -0.04 0.93 1.30 1njdA1 LEU 265 HD23 0.07 0.02 -0.02 -0.04 0.89 0.91 1njdA1 ASP 266 H -0.01 0.14 -0.13 -0.55 8.40 7.86 1njdA1 ASP 266 HA -0.02 0.11 0.33 -0.75 4.63 4.30 1njdA1 ASP 266 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.71 1njdA1 ASP 266 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.67 1njdA1 GLN 267 H -0.13 0.07 -0.34 -0.55 8.47 7.51 1njdA1 GLN 267 HA -0.07 0.07 0.32 -0.75 4.36 3.93 1njdA1 GLN 267 HB2 -0.70 0.01 0.06 -0.04 2.15 1.48 1njdA1 GLN 267 HB3 -0.39 0.02 -0.11 -0.04 2.02 1.49 1njdA1 GLN 267 HG2 -0.06 0.14 -0.08 -0.04 2.40 2.36 1njdA1 GLN 267 HG3 -0.04 -0.00 0.01 -0.04 2.39 2.31 1njdA1 GLN 267 HE21 0.01 0.05 0.15 -0.04 6.97 7.14 1njdA1 GLN 267 HE22 0.00 0.23 0.22 -0.04 7.69 8.10 1njdA1 ILE 268 H -0.30 0.62 -0.10 -0.55 8.25 7.91 1njdA1 ILE 268 HA 0.05 0.02 0.38 -0.75 4.18 3.88 1njdA1 ILE 268 HB -0.12 -0.06 0.06 -0.04 1.89 1.72 1njdA1 ILE 268 HG12 0.02 -0.03 -0.07 -0.04 1.49 1.38 1njdA1 ILE 268 HG13 0.02 0.04 -0.09 -0.04 1.21 1.14 1njdA1 ILE 268 HG23 -0.04 0.05 -0.03 -0.04 0.93 0.87 1njdA1 ILE 268 HD13 0.31 -0.02 -0.04 -0.04 0.88 1.09 1njdA1 LYS 269 H -0.06 0.40 -0.38 -0.55 8.42 7.83 1njdA1 LYS 269 HA -0.02 0.03 0.34 -0.75 4.32 3.92 1njdA1 LYS 269 HB2 -0.02 0.17 0.21 -0.04 1.87 2.20 1njdA1 LYS 269 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.69 1njdA1 LYS 269 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.37 1njdA1 LYS 269 HG3 -0.03 0.18 0.05 -0.04 1.46 1.62 1njdA1 LYS 269 HD2 -0.01 -0.10 -0.15 -0.04 1.69 1.39 1njdA1 LYS 269 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1njdA1 LYS 269 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.92 1njdA1 LYS 269 HE3 -0.01 -0.05 -0.15 -0.04 2.99 2.74 1njdA1 GLU 270 H -0.01 0.48 -0.07 -0.55 8.60 8.45 1njdA1 GLU 270 HA 0.01 0.00 0.33 -0.75 4.29 3.88 1njdA1 GLU 270 HB2 0.01 0.02 0.12 -0.04 2.09 2.21 1njdA1 GLU 270 HB3 0.03 0.07 0.12 -0.04 1.99 2.17 1njdA1 GLU 270 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 1njdA1 GLU 270 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.28 1njdA1 GLN 271 H 0.06 0.58 -0.09 -0.55 8.47 8.46 1njdA1 GLN 271 HA 0.02 0.06 0.37 -0.75 4.36 4.06 1njdA1 GLN 271 HB2 0.21 -0.01 0.07 -0.04 2.15 2.39 1njdA1 GLN 271 HB3 0.17 0.06 0.07 -0.04 2.02 2.28 1njdA1 GLN 271 HG2 0.08 -0.01 -0.12 -0.04 2.40 2.31 1njdA1 GLN 271 HG3 0.07 0.17 -0.08 -0.04 2.39 2.52 1njdA1 GLN 271 HE21 0.23 -0.03 -0.11 -0.04 6.97 7.01 1njdA1 GLN 271 HE22 0.16 -0.07 -0.15 -0.04 7.69 7.59 1njdA1 LEU 272 H 0.03 0.41 -0.46 -0.55 8.37 7.81 1njdA1 LEU 272 HA 0.01 -0.03 0.34 -0.75 4.35 3.93 1njdA1 LEU 272 HB2 0.00 0.19 0.22 -0.04 1.64 2.01 1njdA1 LEU 272 HB3 -0.00 -0.05 0.00 -0.04 1.64 1.54 1njdA1 LEU 272 HG -0.01 -0.05 0.03 -0.04 1.64 1.57 1njdA1 LEU 272 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1njdA1 LEU 272 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 1njdA1 SER 273 H 0.00 0.43 -0.29 -0.55 8.46 8.06 1njdA1 SER 273 HA 0.01 0.01 0.49 -0.75 4.49 4.25 1njdA1 SER 273 HB2 0.02 -0.11 0.10 -0.04 3.95 3.92 1njdA1 SER 273 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 1njdA1 ARG 274 H -0.06 0.41 -0.36 -0.55 8.46 7.90 1njdA1 ARG 274 HA -0.03 -0.01 0.66 -0.75 4.34 4.20 1njdA1 ARG 274 HB2 -0.32 0.17 0.15 -0.04 1.90 1.85 1njdA1 ARG 274 HB3 -1.11 -0.05 0.04 -0.04 1.80 0.63 1njdA1 ARG 274 HG2 -0.02 -0.09 0.01 -0.04 1.67 1.52 1njdA1 ARG 274 HG3 -0.06 0.11 0.03 -0.04 1.67 1.71 1njdA1 ARG 274 HD2 -0.12 -0.03 0.12 -0.04 3.22 3.15 1njdA1 ARG 274 HD3 -0.53 0.02 0.08 -0.04 3.22 2.75 1njdA1 THR 275 H 0.08 0.10 0.15 -0.55 8.28 8.06 1njdA1 THR 275 HA 0.01 0.20 0.84 -0.75 4.39 4.69 1njdA1 THR 275 HB 0.13 -0.03 0.13 -0.04 4.32 4.51 1njdA1 THR 275 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 1njdA1 PRO 276 HA 0.04 -0.03 0.29 -0.51 4.44 4.22 1njdA1 PRO 276 HB2 0.07 0.05 -0.03 -0.04 2.28 2.33 1njdA1 PRO 276 HB3 0.06 -0.09 0.05 -0.04 2.02 1.99 1njdA1 PRO 276 HG2 0.05 0.05 -0.01 -0.04 2.03 2.08 1njdA1 PRO 276 HG3 0.05 -0.01 0.00 -0.04 2.03 2.04 1njdA1 PRO 276 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 1njdA1 PRO 276 HD3 0.02 0.18 0.12 -0.04 3.65 3.93 1njdA1 ARG 277 H 0.09 0.06 0.16 -0.55 8.46 8.22 1njdA1 ARG 277 HA 0.07 0.19 0.84 -0.75 4.34 4.69 1njdA1 ARG 277 HB2 0.07 -0.02 0.07 -0.04 1.90 1.99 1njdA1 ARG 277 HB3 0.04 0.03 0.16 -0.04 1.80 2.00 1njdA1 ARG 277 HG2 0.09 -0.02 -0.01 -0.04 1.67 1.69 1njdA1 ARG 277 HG3 0.24 0.03 -0.30 -0.04 1.67 1.60 1njdA1 ARG 277 HD2 0.11 0.05 0.01 -0.04 3.22 3.35 1njdA1 ARG 277 HD3 -0.01 0.02 0.05 -0.04 3.22 3.24 1njdA1 PRO 278 HA 0.05 -0.05 0.47 -0.51 4.44 4.40 1njdA1 PRO 278 HB2 0.03 0.06 0.08 -0.04 2.28 2.41 1njdA1 PRO 278 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 1njdA1 PRO 278 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1njdA1 PRO 278 HG3 0.04 0.02 0.11 -0.04 2.03 2.15 1njdA1 PRO 278 HD2 0.03 0.12 0.23 -0.04 3.68 4.02 1njdA1 PRO 278 HD3 0.04 0.14 0.21 -0.04 3.65 4.01 1njdA1 ALA 279 H 0.07 0.03 0.24 -0.55 8.40 8.19 1njdA1 ALA 279 HA 0.10 0.13 0.65 -0.75 4.34 4.46 1njdA1 ALA 279 HB3 0.08 0.00 0.13 -0.04 1.41 1.59 1njdA1 PRO 280 HA 0.05 0.19 0.38 -0.51 4.44 4.54 1njdA1 PRO 280 HB2 -0.09 0.00 -0.01 -0.04 2.28 2.15 1njdA1 PRO 280 HB3 0.17 -0.06 -0.05 -0.04 2.02 2.04 1njdA1 PRO 280 HG2 0.06 -0.07 -0.02 -0.04 2.03 1.96 1njdA1 PRO 280 HG3 -0.05 -0.05 0.05 -0.04 2.03 1.94 1njdA1 PRO 280 HD2 0.11 0.16 0.35 -0.04 3.68 4.26 1njdA1 PRO 280 HD3 0.23 0.15 0.22 -0.04 3.65 4.21 1njdA1 THR 281 H -0.07 0.63 0.25 -0.55 8.28 8.54 1njdA1 THR 281 HA -0.01 0.09 0.90 -0.75 4.39 4.62 1njdA1 THR 281 HB -0.03 -0.08 -0.00 -0.04 4.32 4.17 1njdA1 THR 281 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.01 1njdA1 LEU 282 H -0.11 0.17 0.16 -0.55 8.37 8.04 1njdA1 LEU 282 HA -0.35 0.30 1.07 -0.75 4.35 4.62 1njdA1 LEU 282 HB2 -0.61 -0.05 0.02 -0.04 1.64 0.97 1njdA1 LEU 282 HB3 -0.43 0.02 0.03 -0.04 1.64 1.21 1njdA1 LEU 282 HG -0.28 0.01 -0.09 -0.04 1.64 1.24 1njdA1 LEU 282 HD13 -0.69 0.01 -0.11 -0.04 0.93 0.10 1njdA1 LEU 282 HD23 -0.51 -0.01 -0.08 -0.04 0.89 0.25 1njdA1 GLN 283 H -0.17 0.59 0.32 -0.55 8.47 8.67 1njdA1 GLN 283 HA -0.06 0.16 0.84 -0.75 4.36 4.55 1njdA1 GLN 283 HB2 -0.08 -0.03 -0.15 -0.04 2.15 1.85 1njdA1 GLN 283 HB3 -0.07 -0.07 0.08 -0.04 2.02 1.91 1njdA1 GLN 283 HG2 -0.04 -0.05 -0.06 -0.04 2.40 2.21 1njdA1 GLN 283 HG3 -0.03 0.05 -0.05 -0.04 2.39 2.31 1njdA1 GLN 283 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 1njdA1 GLN 283 HE22 -0.02 -0.06 -0.07 -0.04 7.69 7.50 1njdA1 LEU 284 H -0.05 0.23 0.10 -0.55 8.37 8.09 1njdA1 LEU 284 HA -0.09 0.32 1.18 -0.75 4.35 5.01 1njdA1 LEU 284 HB2 -0.26 0.04 0.02 -0.04 1.64 1.41 1njdA1 LEU 284 HB3 -0.23 0.08 -0.03 -0.04 1.64 1.42 1njdA1 LEU 284 HG -0.07 -0.08 -0.20 -0.04 1.64 1.25 1njdA1 LEU 284 HD13 -0.04 0.00 -0.17 -0.04 0.93 0.69 1njdA1 LEU 284 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.73 1njdA1 ASN 285 H -0.19 0.56 0.29 -0.55 8.53 8.65 1njdA1 ASN 285 HA -0.10 0.01 0.41 -0.75 4.76 4.33 1njdA1 ASN 285 HB2 -0.27 0.06 0.24 -0.04 2.88 2.87 1njdA1 ASN 285 HB3 -0.42 0.02 0.19 -0.04 2.79 2.54 1njdA1 ASN 285 HD21 -0.11 -0.03 0.01 -0.04 7.03 6.86 1njdA1 ASN 285 HD22 -0.19 0.05 0.01 -0.04 7.74 7.57 1njdA1 PRO 286 HA 0.12 0.17 0.38 -0.51 4.44 4.60 1njdA1 PRO 286 HB2 0.07 0.01 0.00 -0.04 2.28 2.32 1njdA1 PRO 286 HB3 0.06 0.04 0.14 -0.04 2.02 2.22 1njdA1 PRO 286 HG2 0.01 -0.06 0.06 -0.04 2.03 2.00 1njdA1 PRO 286 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1njdA1 PRO 286 HD2 -0.04 -0.02 0.21 -0.04 3.68 3.79 1njdA1 PRO 286 HD3 -0.01 0.19 0.17 -0.04 3.65 3.95 1njdA1 ASP 287 H -0.01 -0.03 -0.24 -0.55 8.40 7.57 1njdA1 ASP 287 HA 0.09 0.12 0.53 -0.75 4.63 4.61 1njdA1 ASP 287 HB2 0.00 -0.10 0.07 -0.04 2.71 2.64 1njdA1 ASP 287 HB3 0.04 0.00 0.01 -0.04 2.70 2.71 1njdA1 LYS 288 H -0.03 -0.04 -0.07 -0.55 8.42 7.72 1njdA1 LYS 288 HA 0.10 -0.05 0.38 -0.75 4.32 4.00 1njdA1 LYS 288 HB2 -0.09 -0.07 0.07 -0.04 1.87 1.74 1njdA1 LYS 288 HB3 -0.13 0.08 -0.01 -0.04 1.79 1.69 1njdA1 LYS 288 HG2 0.30 -0.01 -0.21 -0.04 1.46 1.50 1njdA1 LYS 288 HG3 0.08 -0.02 -0.02 -0.04 1.46 1.46 1njdA1 LYS 288 HD2 -0.16 -0.04 -0.05 -0.04 1.69 1.41 1njdA1 LYS 288 HD3 -0.41 -0.05 -0.13 -0.04 1.68 1.05 1njdA1 LYS 288 HE2 0.15 0.05 -0.35 -0.04 2.99 2.80 1njdA1 LYS 288 HE3 0.05 -0.04 -0.07 -0.04 2.99 2.88 1njdA1 HIS 289 H 0.22 -0.04 0.18 -0.55 8.41 8.23 1njdA1 HIS 289 HA 0.22 0.32 0.93 -0.75 4.63 5.35 1njdA1 HIS 289 HB2 -0.01 -0.08 0.08 -0.04 3.26 3.21 1njdA1 HIS 289 HB3 -0.12 0.04 0.10 -0.04 3.20 3.18 1njdA1 HIS 289 HD2 0.02 0.13 -0.01 -0.04 6.97 7.07 1njdA1 HIS 289 HE1 -0.19 -0.08 0.03 -0.04 7.75 7.46 1njdA1 ASP 290 H 0.18 0.02 0.06 -0.55 8.40 8.11 1njdA1 ASP 290 HA -0.05 0.21 0.82 -0.75 4.63 4.84 1njdA1 ASP 290 HB2 0.04 -0.01 0.08 -0.04 2.71 2.77 1njdA1 ASP 290 HB3 0.05 0.08 0.08 -0.04 2.70 2.87 1njdA1 ILE 291 H -0.28 0.38 0.09 -0.55 8.25 7.89 1njdA1 ILE 291 HA -0.91 0.04 0.16 -0.75 4.18 2.72 1njdA1 ILE 291 HB -0.40 -0.03 -0.01 -0.04 1.89 1.40 1njdA1 ILE 291 HG12 -0.57 -0.00 0.01 -0.04 1.49 0.89 1njdA1 ILE 291 HG13 -0.65 0.04 -0.28 -0.04 1.21 0.28 1njdA1 ILE 291 HG23 -0.41 0.06 -0.03 -0.04 0.93 0.51 1njdA1 ILE 291 HD13 -0.26 0.00 -0.17 -0.04 0.88 0.41 1njdA1 PHE 292 H -0.14 0.05 -0.46 -0.55 8.34 7.25 1njdA1 PHE 292 HA 0.15 0.15 0.39 -0.75 4.62 4.56 1njdA1 PHE 292 HB2 0.06 -0.06 0.01 -0.04 3.15 3.12 1njdA1 PHE 292 HB3 0.09 0.08 0.06 -0.04 3.06 3.24 1njdA1 PHE 292 HD2 0.07 0.03 -0.02 -0.04 7.28 7.31 1njdA1 PHE 292 HE2 0.07 -0.04 -0.04 -0.04 7.38 7.33 1njdA1 PHE 292 HZ 0.04 -0.09 -0.20 -0.04 7.32 7.03 1njdA1 ASP 293 H 0.23 0.45 -0.17 -0.55 8.40 8.37 1njdA1 ASP 293 HA 0.15 0.18 0.70 -0.75 4.63 4.91 1njdA1 ASP 293 HB2 0.19 0.06 0.07 -0.04 2.71 2.98 1njdA1 ASP 293 HB3 0.13 -0.05 0.11 -0.04 2.70 2.85 1njdA1 PHE 294 H 0.44 0.25 -0.51 -0.55 8.34 7.96 1njdA1 PHE 294 HA 0.08 -0.01 0.32 -0.75 4.62 4.25 1njdA1 PHE 294 HB2 0.09 0.31 0.03 -0.04 3.15 3.54 1njdA1 PHE 294 HB3 0.05 -0.06 -0.12 -0.04 3.06 2.89 1njdA1 PHE 294 HD2 0.01 -0.03 -0.24 -0.04 7.28 6.98 1njdA1 PHE 294 HE2 -0.07 -0.05 -0.39 -0.04 7.38 6.82 1njdA1 PHE 294 HZ -0.23 0.29 -0.15 -0.04 7.32 7.18 1njdA1 ASP 295 H -0.03 0.20 0.18 -0.55 8.40 8.20 1njdA1 ASP 295 HA 0.19 0.20 0.67 -0.75 4.63 4.94 1njdA1 ASP 295 HB2 0.13 0.21 -0.14 -0.04 2.71 2.87 1njdA1 ASP 295 HB3 0.02 -0.05 -0.02 -0.04 2.70 2.62 1njdA1 MET 296 H 0.08 0.22 0.11 -0.55 8.47 8.33 1njdA1 MET 296 HA -0.00 0.06 0.33 -0.75 4.52 4.16 1njdA1 MET 296 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 1njdA1 MET 296 HB3 0.01 0.05 0.05 -0.04 2.03 2.10 1njdA1 MET 296 HG2 0.07 -0.03 0.14 -0.04 2.63 2.77 1njdA1 MET 296 HG3 0.13 0.07 0.06 -0.04 2.56 2.78 1njdA1 MET 296 HE3 -0.03 0.03 0.05 -0.04 2.10 2.10 1njdA1 LYS 297 H -0.01 0.06 -0.28 -0.55 8.42 7.64 1njdA1 LYS 297 HA -0.03 0.09 0.34 -0.75 4.32 3.96 1njdA1 LYS 297 HB2 -0.04 0.03 0.08 -0.04 1.87 1.89 1njdA1 LYS 297 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 1njdA1 LYS 297 HG2 -0.05 -0.10 -0.12 -0.04 1.46 1.15 1njdA1 LYS 297 HG3 -0.09 0.05 -0.26 -0.04 1.46 1.11 1njdA1 LYS 297 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1njdA1 LYS 297 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 1njdA1 LYS 297 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1njdA1 LYS 297 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 1njdA1 ASP 298 H -0.11 0.70 -0.32 -0.55 8.40 8.12 1njdA1 ASP 298 HA -0.23 0.11 0.77 -0.75 4.63 4.53 1njdA1 ASP 298 HB2 -0.47 0.07 0.10 -0.04 2.71 2.38 1njdA1 ASP 298 HB3 -1.08 -0.02 0.10 -0.04 2.70 1.66 1njdA1 ILE 299 H -0.04 0.38 -0.03 -0.55 8.25 8.01 1njdA1 ILE 299 HA -0.03 0.23 1.04 -0.75 4.18 4.67 1njdA1 ILE 299 HB 0.02 -0.02 0.12 -0.04 1.89 1.97 1njdA1 ILE 299 HG12 0.16 0.06 -0.15 -0.04 1.49 1.52 1njdA1 ILE 299 HG13 0.12 -0.10 -0.23 -0.04 1.21 0.95 1njdA1 ILE 299 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1njdA1 ILE 299 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.79 1njdA1 LYS 300 H -0.07 0.82 0.36 -0.55 8.42 8.98 1njdA1 LYS 300 HA -0.03 0.14 0.94 -0.75 4.32 4.62 1njdA1 LYS 300 HB2 -0.07 0.14 0.10 -0.04 1.87 2.00 1njdA1 LYS 300 HB3 -0.07 -0.06 -0.10 -0.04 1.79 1.51 1njdA1 LYS 300 HG2 -0.04 0.07 -0.16 -0.04 1.46 1.29 1njdA1 LYS 300 HG3 -0.04 -0.01 -0.07 -0.04 1.46 1.30 1njdA1 LYS 300 HD2 -0.03 -0.05 0.05 -0.04 1.69 1.61 1njdA1 LYS 300 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.59 1njdA1 LYS 300 HE2 -0.05 -0.02 -0.18 -0.04 2.99 2.69 1njdA1 LYS 300 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 1njdA1 LEU 301 H -0.12 0.18 0.12 -0.55 8.37 8.01 1njdA1 LEU 301 HA -0.39 0.35 1.05 -0.75 4.35 4.61 1njdA1 LEU 301 HB2 -1.16 -0.03 -0.01 -0.04 1.64 0.39 1njdA1 LEU 301 HB3 -0.39 -0.05 0.21 -0.04 1.64 1.37 1njdA1 LEU 301 HG -0.31 0.03 -0.20 -0.04 1.64 1.13 1njdA1 LEU 301 HD13 -0.70 0.06 -0.12 -0.04 0.93 0.13 1njdA1 LEU 301 HD23 -0.91 -0.02 0.01 -0.04 0.89 -0.06 1njdA1 LEU 302 H -0.15 0.58 0.20 -0.55 8.37 8.45 1njdA1 LEU 302 HA -0.05 0.07 0.62 -0.75 4.35 4.24 1njdA1 LEU 302 HB2 -0.05 0.03 0.05 -0.04 1.64 1.62 1njdA1 LEU 302 HB3 -0.03 -0.00 0.04 -0.04 1.64 1.60 1njdA1 LEU 302 HG -0.04 -0.01 -0.03 -0.04 1.64 1.52 1njdA1 LEU 302 HD13 -0.07 0.02 -0.25 -0.04 0.93 0.58 1njdA1 LEU 302 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 1njdA1 ASN 303 H -0.01 0.12 0.16 -0.55 8.53 8.25 1njdA1 ASN 303 HA 0.00 0.03 0.28 -0.75 4.76 4.32 1njdA1 ASN 303 HB2 0.01 0.08 -0.17 -0.04 2.88 2.76 1njdA1 ASN 303 HB3 0.01 0.06 0.16 -0.04 2.79 2.98 1njdA1 ASN 303 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.99 1njdA1 ASN 303 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 1njdA1 TYR 304 H 0.08 0.11 -0.26 -0.55 8.29 7.68 1njdA1 TYR 304 HA -0.04 0.17 0.67 -0.75 4.56 4.61 1njdA1 TYR 304 HB2 -0.13 -0.00 0.01 -0.04 3.06 2.89 1njdA1 TYR 304 HB3 -0.09 -0.04 0.15 -0.04 2.98 2.97 1njdA1 TYR 304 HD2 -0.04 0.01 0.01 -0.04 7.15 7.09 1njdA1 TYR 304 HE2 -0.02 0.03 -0.20 -0.04 6.85 6.62 1njdA1 ASP 305 H -0.13 0.33 0.07 -0.55 8.40 8.12 1njdA1 ASP 305 HA -0.22 0.14 0.82 -0.75 4.63 4.62 1njdA1 ASP 305 HB2 -0.08 -0.07 -0.07 -0.04 2.71 2.45 1njdA1 ASP 305 HB3 -0.08 0.04 0.15 -0.04 2.70 2.77 1njdA1 PRO 306 HA -0.15 0.15 0.55 -0.51 4.44 4.48 1njdA1 PRO 306 HB2 -0.10 0.10 -0.11 -0.04 2.28 2.13 1njdA1 PRO 306 HB3 -0.62 0.03 0.04 -0.04 2.02 1.42 1njdA1 PRO 306 HG2 -0.20 0.06 -0.09 -0.04 2.03 1.76 1njdA1 PRO 306 HG3 -0.33 -0.10 -0.01 -0.04 2.03 1.55 1njdA1 PRO 306 HD2 -0.37 0.11 0.08 -0.04 3.68 3.46 1njdA1 PRO 306 HD3 -1.44 0.05 -0.35 -0.04 3.65 1.88 1njdA1 TYR 307 H 0.17 0.30 0.03 -0.55 8.29 8.24 1njdA1 TYR 307 HA -0.04 0.07 0.51 -0.75 4.56 4.35 1njdA1 TYR 307 HB2 -0.00 -0.04 -0.18 -0.04 3.06 2.80 1njdA1 TYR 307 HB3 0.01 0.11 -0.04 -0.04 2.98 3.01 1njdA1 TYR 307 HD2 -0.00 0.05 -0.01 -0.04 7.15 7.15 1njdA1 TYR 307 HE2 0.01 0.08 0.01 -0.04 6.85 6.91 1njdA1 PRO 308 HA 0.03 0.02 0.43 -0.51 4.44 4.42 1njdA1 PRO 308 HB2 0.08 0.09 0.02 -0.04 2.28 2.43 1njdA1 PRO 308 HB3 0.04 -0.03 0.12 -0.04 2.02 2.11 1njdA1 PRO 308 HG2 0.04 0.03 0.07 -0.04 2.03 2.12 1njdA1 PRO 308 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 1njdA1 PRO 308 HD2 0.24 0.13 0.15 -0.04 3.68 4.17 1njdA1 PRO 308 HD3 -0.05 0.13 0.19 -0.04 3.65 3.88 1njdA1 ALA 309 H 0.05 0.06 0.16 -0.55 8.40 8.11 1njdA1 ALA 309 HA 0.06 0.04 0.54 -0.75 4.34 4.23 1njdA1 ALA 309 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 1njdA1 ILE 310 H 0.07 0.22 0.11 -0.55 8.25 8.09 1njdA1 ILE 310 HA 0.10 0.17 0.89 -0.75 4.18 4.58 1njdA1 ILE 310 HB 0.27 -0.04 0.05 -0.04 1.89 2.13 1njdA1 ILE 310 HG12 0.12 0.04 -0.10 -0.04 1.49 1.51 1njdA1 ILE 310 HG13 0.12 0.03 -0.38 -0.04 1.21 0.93 1njdA1 ILE 310 HG23 0.25 -0.00 -0.18 -0.04 0.93 0.96 1njdA1 ILE 310 HD13 0.18 0.03 -0.05 -0.04 0.88 1.00 1njdA1 LYS 311 H 0.08 0.18 0.08 -0.55 8.42 8.21 1njdA1 LYS 311 HA 0.07 0.09 0.70 -0.75 4.32 4.44 1njdA1 LYS 311 HB2 0.05 0.01 0.03 -0.04 1.87 1.92 1njdA1 LYS 311 HB3 0.05 0.01 0.09 -0.04 1.79 1.90 1njdA1 LYS 311 HG2 0.04 0.01 -0.21 -0.04 1.46 1.27 1njdA1 LYS 311 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 1njdA1 LYS 311 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.61 1njdA1 LYS 311 HD3 0.03 0.01 -0.03 -0.04 1.68 1.64 1njdA1 LYS 311 HE2 0.03 -0.02 -0.16 -0.04 2.99 2.81 1njdA1 LYS 311 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 1njdA1 ALA 312 H 0.07 0.28 0.16 -0.55 8.40 8.37 1njdA1 ALA 312 HA 0.03 0.19 0.70 -0.75 4.34 4.50 1njdA1 ALA 312 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.26 1njdA1 PRO 313 HA 0.05 0.00 0.53 -0.51 4.44 4.52 1njdA1 PRO 313 HB2 0.07 0.09 0.01 -0.04 2.28 2.40 1njdA1 PRO 313 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1njdA1 PRO 313 HG2 0.19 -0.03 0.09 -0.04 2.03 2.23 1njdA1 PRO 313 HG3 0.08 0.06 0.11 -0.04 2.03 2.24 1njdA1 PRO 313 HD2 0.07 0.15 0.24 -0.04 3.68 4.11 1njdA1 PRO 313 HD3 0.05 0.14 0.13 -0.04 3.65 3.93 1njdA1 VAL 314 H 0.03 0.09 0.20 -0.55 8.24 8.01 1njdA1 VAL 314 HA 0.08 0.02 0.46 -0.75 4.13 3.94 1njdA1 VAL 314 HB -0.05 0.04 0.01 -0.04 2.12 2.07 1njdA1 VAL 314 HG13 -0.01 0.01 0.07 -0.04 0.97 1.00 1njdA1 VAL 314 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 1njdA1 ALA 315 H -0.20 0.08 0.15 -0.55 8.40 7.88 1njdA1 ALA 315 HA -0.16 0.13 0.76 -0.75 4.34 4.31 1njdA1 ALA 315 HB3 -0.92 0.01 0.10 -0.04 1.41 0.56 1njdA1 VAL 316 H -0.18 0.15 0.03 -0.55 8.24 7.69 1njdA1 VAL 316 HA -0.42 0.09 0.21 -0.75 4.13 3.25 1njdA1 VAL 316 HB -0.31 0.15 -0.19 -0.04 2.12 1.72 1njdA1 VAL 316 HG13 -0.37 -0.00 -0.28 -0.04 0.97 0.27 1njdA1 VAL 316 HG23 -0.77 -0.00 0.00 -0.04 0.95 0.14