============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 16 0.840 81.536 58.611 45.298 -99.200 -91.000 TYR 26 0.840 70.126 49.739 37.421 -99.200 -91.000 HIS 29 0.900 77.147 41.455 35.221 -99.200 -91.000 TRP 41 1.040 91.556 52.869 46.298 -99.200 -91.000 TRP6 41 1.020 90.737 54.867 47.259 -99.200 -91.000 TYR 54 0.840 84.534 43.095 41.139 -99.200 -91.000 TYR 78 0.840 75.309 53.820 33.734 -99.200 -91.000 PHE 85 1.000 97.079 63.520 35.878 -99.200 -91.000 TRP 90 1.040 100.056 67.253 26.252 -99.200 -91.000 TRP6 90 1.020 98.855 68.076 28.108 -99.200 -91.000 HIS 106 0.900 88.259 48.758 21.159 -99.200 -91.000 PHE 114 1.000 75.050 39.758 23.584 -99.200 -91.000 PHE 120 1.000 78.634 53.746 25.489 -99.200 -91.000 TYR 121 0.840 77.560 58.724 31.286 -99.200 -91.000 PHE 129 1.000 82.124 72.089 26.690 -99.200 -91.000 PHE 143 1.000 82.206 69.251 22.424 -99.200 -91.000 TYR 144 0.840 90.748 75.667 20.520 -99.200 -91.000 TYR 149 0.840 90.747 63.174 29.615 -99.200 -91.000 TYR 155 0.840 87.136 57.936 18.017 -99.200 -91.000 HIS 157 0.900 80.083 64.664 22.674 -99.200 -91.000 TRP 158 1.040 82.045 65.313 18.216 -99.200 -91.000 TRP6 158 1.020 79.886 65.989 17.525 -99.200 -91.000 TYR 163 0.840 79.222 53.026 16.825 -99.200 -91.000 PHE 167 1.000 75.629 51.860 13.324 -99.200 -91.000 HIS 170 0.900 68.711 55.570 25.581 -99.200 -91.000 PHE 177 1.000 81.884 71.831 32.355 -99.200 -91.000 HIS 179 0.900 82.905 63.893 37.643 -99.200 -91.000 PHE 188 1.000 92.268 63.012 37.962 -99.200 -91.000 TRP 219 1.040 87.642 71.124 40.930 -99.200 -91.000 TRP6 219 1.020 88.959 73.041 41.353 -99.200 -91.000 PHE 221 1.000 80.135 63.507 46.613 -99.200 -91.000 TYR 225 0.840 79.259 66.704 38.782 -99.200 -91.000 TRP 230 1.040 69.736 55.232 37.222 -99.200 -91.000 TRP6 230 1.020 67.762 56.318 37.936 -99.200 -91.000 TYR 241 0.840 70.705 65.195 28.733 -99.200 -91.000 PHE 259 1.000 97.531 73.697 52.391 -99.200 -91.000 HIS 261 0.900 87.665 70.914 56.960 -99.200 -91.000 TYR 266 0.840 97.016 79.808 49.520 -99.200 -91.000 PHE 269 1.000 102.069 74.463 55.686 -99.200 -91.000 PHE 276 1.000 103.876 68.349 40.194 -99.200 -91.000 PHE 277 1.000 103.046 76.284 35.790 -99.200 -91.000 TRP 298 1.040 72.580 65.907 38.465 -99.200 -91.000 TRP6 298 1.020 74.112 67.685 38.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rpnD1 THR 2 HA -0.01 -0.07 0.21 -0.75 4.39 3.77 1rpnD1 ARG 3 H -0.13 0.17 0.11 -0.55 8.46 8.06 1rpnD1 ARG 3 HA -0.04 0.06 0.65 -0.75 4.34 4.25 1rpnD1 ARG 3 HB2 -0.23 -0.01 0.10 -0.04 1.90 1.72 1rpnD1 ARG 3 HB3 -0.67 -0.00 0.05 -0.04 1.80 1.14 1rpnD1 ARG 3 HG2 -0.01 -0.02 -0.12 -0.04 1.67 1.48 1rpnD1 ARG 3 HG3 -0.04 0.00 0.09 -0.04 1.67 1.68 1rpnD1 ARG 3 HD2 -0.11 -0.00 -0.01 -0.04 3.22 3.06 1rpnD1 ARG 3 HD3 -0.37 -0.01 -0.06 -0.04 3.22 2.74 1rpnD1 SER 4 H 0.07 0.15 0.31 -0.55 8.46 8.45 1rpnD1 SER 4 HA 0.21 0.22 1.10 -0.75 4.49 5.27 1rpnD1 SER 4 HB2 0.14 0.04 0.06 -0.04 3.95 4.15 1rpnD1 SER 4 HB3 0.09 0.08 0.20 -0.04 3.93 4.27 1rpnD1 ALA 5 H 0.29 0.75 0.42 -0.55 8.40 9.31 1rpnD1 ALA 5 HA 0.23 0.26 1.13 -0.75 4.34 5.20 1rpnD1 ALA 5 HB3 0.24 -0.02 -0.06 -0.04 1.41 1.52 1rpnD1 LEU 6 H 0.16 0.81 0.43 -0.55 8.37 9.23 1rpnD1 LEU 6 HA 0.16 0.30 1.05 -0.75 4.35 5.10 1rpnD1 LEU 6 HB2 0.05 0.10 -0.05 -0.04 1.64 1.70 1rpnD1 LEU 6 HB3 0.10 0.02 0.16 -0.04 1.64 1.87 1rpnD1 LEU 6 HG 0.11 -0.16 -0.37 -0.04 1.64 1.18 1rpnD1 LEU 6 HD13 0.09 0.04 -0.23 -0.04 0.93 0.79 1rpnD1 LEU 6 HD23 0.06 0.02 -0.24 -0.04 0.89 0.68 1rpnD1 VAL 7 H 0.10 0.75 0.31 -0.55 8.24 8.86 1rpnD1 VAL 7 HA 0.18 0.23 1.26 -0.75 4.13 5.05 1rpnD1 VAL 7 HB 0.08 -0.01 0.07 -0.04 2.12 2.23 1rpnD1 VAL 7 HG13 0.02 0.05 -0.16 -0.04 0.97 0.83 1rpnD1 VAL 7 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1rpnD1 THR 8 H 0.12 0.57 0.36 -0.55 8.28 8.79 1rpnD1 THR 8 HA 0.09 0.08 0.81 -0.75 4.39 4.61 1rpnD1 THR 8 HB 0.09 -0.05 0.14 -0.04 4.32 4.45 1rpnD1 THR 8 HG23 0.11 0.07 -0.05 -0.04 1.22 1.31 1rpnD1 GLY 9 H 0.07 0.30 0.24 -0.55 8.43 8.50 1rpnD1 GLY 9 HA2 0.06 0.00 0.35 -0.51 4.01 3.91 1rpnD1 GLY 9 HA3 0.06 0.10 0.20 -0.51 4.01 3.86 1rpnD1 ILE 10 H 0.06 0.28 -0.12 -0.55 8.25 7.91 1rpnD1 ILE 10 HA -0.01 0.06 0.17 -0.75 4.18 3.65 1rpnD1 ILE 10 HB 0.05 0.17 0.06 -0.04 1.89 2.13 1rpnD1 ILE 10 HG12 -0.00 0.05 -0.15 -0.04 1.49 1.35 1rpnD1 ILE 10 HG13 -0.01 -0.05 -0.17 -0.04 1.21 0.94 1rpnD1 ILE 10 HG23 0.15 0.02 -0.26 -0.04 0.93 0.80 1rpnD1 ILE 10 HD13 -0.05 0.03 -0.07 -0.04 0.88 0.74 1rpnD1 THR 11 H 0.02 0.02 -0.31 -0.55 8.28 7.47 1rpnD1 THR 11 HA -0.08 0.14 0.55 -0.75 4.39 4.24 1rpnD1 THR 11 HB -0.03 0.23 0.16 -0.04 4.32 4.64 1rpnD1 THR 11 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.10 1rpnD1 GLY 12 H -0.02 0.37 -0.47 -0.55 8.43 7.76 1rpnD1 GLY 12 HA2 -0.03 0.13 0.56 -0.51 4.01 4.17 1rpnD1 GLY 12 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.83 1rpnD1 GLN 13 H -0.02 0.09 0.15 -0.55 8.47 8.14 1rpnD1 GLN 13 HA -0.11 0.17 0.31 -0.75 4.36 3.98 1rpnD1 GLN 13 HB2 -0.00 0.15 -0.09 -0.04 2.15 2.17 1rpnD1 GLN 13 HB3 -0.04 -0.07 0.16 -0.04 2.02 2.03 1rpnD1 GLN 13 HG2 0.10 0.05 -0.47 -0.04 2.40 2.03 1rpnD1 GLN 13 HG3 0.19 -0.03 -0.26 -0.04 2.39 2.25 1rpnD1 GLN 13 HE21 -0.27 0.56 0.11 -0.04 6.97 7.33 1rpnD1 GLN 13 HE22 -0.14 -0.03 -0.02 -0.04 7.69 7.45 1rpnD1 ASP 14 H 0.02 0.11 -0.02 -0.55 8.40 7.96 1rpnD1 ASP 14 HA 0.09 0.05 0.37 -0.75 4.63 4.38 1rpnD1 ASP 14 HB2 0.07 0.04 0.04 -0.04 2.71 2.81 1rpnD1 ASP 14 HB3 0.04 0.09 -0.06 -0.04 2.70 2.72 1rpnD1 GLY 15 H -0.01 0.06 -0.38 -0.55 8.43 7.55 1rpnD1 GLY 15 HA2 -0.05 0.04 0.22 -0.51 4.01 3.71 1rpnD1 GLY 15 HA3 -0.03 0.15 0.13 -0.51 4.01 3.75 1rpnD1 ALA 16 H -0.13 0.37 -0.45 -0.55 8.40 7.64 1rpnD1 ALA 16 HA -0.18 0.08 0.34 -0.75 4.34 3.83 1rpnD1 ALA 16 HB3 -0.37 0.03 -0.07 -0.04 1.41 0.96 1rpnD1 TYR 17 H -0.11 0.36 -0.10 -0.55 8.29 7.89 1rpnD1 TYR 17 HA -0.12 0.08 0.36 -0.75 4.56 4.12 1rpnD1 TYR 17 HB2 -0.16 -0.01 0.02 -0.04 3.06 2.87 1rpnD1 TYR 17 HB3 -0.18 0.03 -0.12 -0.04 2.98 2.66 1rpnD1 TYR 17 HD2 -0.12 0.11 -0.09 -0.04 7.15 7.00 1rpnD1 TYR 17 HE2 0.04 -0.04 -0.06 -0.04 6.85 6.74 1rpnD1 LEU 18 H -0.06 0.81 -0.14 -0.55 8.37 8.44 1rpnD1 LEU 18 HA -0.19 0.03 0.37 -0.75 4.35 3.82 1rpnD1 LEU 18 HB2 -0.22 -0.09 0.02 -0.04 1.64 1.30 1rpnD1 LEU 18 HB3 -0.19 0.03 0.03 -0.04 1.64 1.47 1rpnD1 LEU 18 HG -0.47 0.04 -0.32 -0.04 1.64 0.85 1rpnD1 LEU 18 HD13 -0.53 0.00 -0.02 -0.04 0.93 0.34 1rpnD1 LEU 18 HD23 -0.87 -0.02 -0.13 -0.04 0.89 -0.17 1rpnD1 ALA 19 H -0.14 0.64 -0.20 -0.55 8.40 8.15 1rpnD1 ALA 19 HA -0.15 0.00 0.30 -0.75 4.34 3.74 1rpnD1 ALA 19 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 1rpnD1 LYS 20 H -0.12 0.52 -0.25 -0.55 8.42 8.01 1rpnD1 LYS 20 HA -0.09 0.05 0.36 -0.75 4.32 3.88 1rpnD1 LYS 20 HB2 -0.11 -0.01 0.07 -0.04 1.87 1.78 1rpnD1 LYS 20 HB3 -0.06 0.06 0.13 -0.04 1.79 1.88 1rpnD1 LYS 20 HG2 -0.05 -0.00 -0.23 -0.04 1.46 1.14 1rpnD1 LYS 20 HG3 -0.06 0.05 0.01 -0.04 1.46 1.42 1rpnD1 LYS 20 HD2 -0.05 0.01 0.00 -0.04 1.69 1.61 1rpnD1 LYS 20 HD3 0.03 -0.09 -0.03 -0.04 1.68 1.56 1rpnD1 LYS 20 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1rpnD1 LYS 20 HE3 -0.01 0.08 -0.01 -0.04 2.99 3.01 1rpnD1 LEU 21 H -0.12 0.48 -0.21 -0.55 8.37 7.97 1rpnD1 LEU 21 HA -0.15 0.00 0.36 -0.75 4.35 3.81 1rpnD1 LEU 21 HB2 -0.14 -0.05 0.07 -0.04 1.64 1.48 1rpnD1 LEU 21 HB3 -0.23 0.10 0.16 -0.04 1.64 1.63 1rpnD1 LEU 21 HG -0.31 -0.01 -0.04 -0.04 1.64 1.23 1rpnD1 LEU 21 HD13 -0.13 -0.01 -0.17 -0.04 0.93 0.58 1rpnD1 LEU 21 HD23 -0.64 0.01 -0.40 -0.04 0.89 -0.18 1rpnD1 LEU 22 H -0.25 0.73 -0.06 -0.55 8.37 8.25 1rpnD1 LEU 22 HA -0.40 0.03 0.35 -0.75 4.35 3.58 1rpnD1 LEU 22 HB2 -0.21 0.06 0.04 -0.04 1.64 1.48 1rpnD1 LEU 22 HB3 -0.39 -0.01 -0.10 -0.04 1.64 1.10 1rpnD1 LEU 22 HG -0.41 0.14 -0.06 -0.04 1.64 1.27 1rpnD1 LEU 22 HD13 -0.31 -0.04 -0.19 -0.04 0.93 0.35 1rpnD1 LEU 22 HD23 -0.73 -0.00 -0.11 -0.04 0.89 0.00 1rpnD1 LEU 23 H -0.10 0.71 -0.16 -0.55 8.37 8.27 1rpnD1 LEU 23 HA 0.00 0.16 0.46 -0.75 4.35 4.21 1rpnD1 LEU 23 HB2 -0.07 0.07 0.18 -0.04 1.64 1.78 1rpnD1 LEU 23 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.53 1rpnD1 LEU 23 HG -0.07 0.08 0.04 -0.04 1.64 1.64 1rpnD1 LEU 23 HD13 -0.07 -0.05 -0.13 -0.04 0.93 0.63 1rpnD1 LEU 23 HD23 -0.04 0.05 0.06 -0.04 0.89 0.92 1rpnD1 GLU 24 H -0.09 0.55 -0.17 -0.55 8.60 8.35 1rpnD1 GLU 24 HA -0.04 0.01 0.44 -0.75 4.29 3.95 1rpnD1 GLU 24 HB2 -0.11 0.11 0.11 -0.04 2.09 2.15 1rpnD1 GLU 24 HB3 -0.07 -0.09 0.09 -0.04 1.99 1.88 1rpnD1 GLU 24 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.22 1rpnD1 GLU 24 HG3 -0.07 0.48 0.14 -0.04 2.34 2.85 1rpnD1 LYS 25 H -0.05 0.30 -0.55 -0.55 8.42 7.57 1rpnD1 LYS 25 HA -0.05 0.09 0.71 -0.75 4.32 4.32 1rpnD1 LYS 25 HB2 0.10 0.06 0.11 -0.04 1.87 2.09 1rpnD1 LYS 25 HB3 0.09 -0.05 0.14 -0.04 1.79 1.93 1rpnD1 LYS 25 HG2 -0.29 -0.04 -0.03 -0.04 1.46 1.06 1rpnD1 LYS 25 HG3 -0.36 0.14 -0.04 -0.04 1.46 1.16 1rpnD1 LYS 25 HD2 -1.16 -0.03 -0.09 -0.04 1.69 0.36 1rpnD1 LYS 25 HD3 -0.83 -0.00 -0.04 -0.04 1.68 0.77 1rpnD1 LYS 25 HE2 -0.95 -0.03 -0.09 -0.04 2.99 1.89 1rpnD1 LYS 25 HE3 -3.11 -0.04 -0.08 -0.04 2.99 -0.28 1rpnD1 GLY 26 H 0.03 0.44 -0.42 -0.55 8.43 7.92 1rpnD1 GLY 26 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1rpnD1 GLY 26 HA3 -0.01 0.02 0.50 -0.51 4.01 4.01 1rpnD1 TYR 27 H 0.29 0.43 -0.07 -0.55 8.29 8.39 1rpnD1 TYR 27 HA 0.04 0.24 0.55 -0.75 4.56 4.64 1rpnD1 TYR 27 HB2 0.00 -0.09 -0.24 -0.04 3.06 2.69 1rpnD1 TYR 27 HB3 0.06 -0.02 -0.25 -0.04 2.98 2.72 1rpnD1 TYR 27 HD2 0.06 0.05 -0.25 -0.04 7.15 6.98 1rpnD1 TYR 27 HE2 0.21 -0.01 -0.12 -0.04 6.85 6.90 1rpnD1 ARG 28 H 0.13 0.71 0.33 -0.55 8.46 9.08 1rpnD1 ARG 28 HA 0.00 0.08 0.65 -0.75 4.34 4.32 1rpnD1 VAL 29 H -0.06 0.28 0.10 -0.55 8.24 8.01 1rpnD1 VAL 29 HA 0.08 0.23 1.07 -0.75 4.13 4.76 1rpnD1 VAL 29 HB -0.09 0.03 0.09 -0.04 2.12 2.11 1rpnD1 VAL 29 HG13 -0.06 -0.05 -0.24 -0.04 0.97 0.58 1rpnD1 VAL 29 HG23 -0.02 0.06 -0.21 -0.04 0.95 0.74 1rpnD1 HIS 30 H 0.19 0.91 0.46 -0.55 8.41 9.44 1rpnD1 HIS 30 HA -0.08 0.35 0.97 -0.75 4.63 5.12 1rpnD1 HIS 30 HB2 0.03 -0.02 0.20 -0.04 3.26 3.44 1rpnD1 HIS 30 HB3 0.01 -0.08 -0.01 -0.04 3.20 3.08 1rpnD1 HIS 30 HD2 0.05 0.10 -0.09 -0.04 6.97 6.98 1rpnD1 HIS 30 HE1 0.01 0.01 -0.10 -0.04 7.75 7.62 1rpnD1 GLY 31 H -0.09 0.62 0.21 -0.55 8.43 8.63 1rpnD1 GLY 31 HA2 0.05 0.30 1.10 -0.51 4.01 4.95 1rpnD1 GLY 31 HA3 -0.00 -0.05 0.24 -0.51 4.01 3.69 1rpnD1 LEU 32 H 0.09 0.43 0.20 -0.55 8.37 8.54 1rpnD1 LEU 32 HA 0.10 0.30 0.67 -0.75 4.35 4.66 1rpnD1 LEU 32 HB2 0.08 0.11 -0.03 -0.04 1.64 1.76 1rpnD1 LEU 32 HB3 0.08 -0.30 0.22 -0.04 1.64 1.60 1rpnD1 LEU 32 HG 0.07 0.04 -0.35 -0.04 1.64 1.35 1rpnD1 LEU 32 HD13 0.05 0.05 -0.26 -0.04 0.93 0.73 1rpnD1 LEU 32 HD23 0.07 -0.05 -0.25 -0.04 0.89 0.62 1rpnD1 VAL 33 H 0.10 0.87 0.40 -0.55 8.24 9.06 1rpnD1 VAL 33 HA 0.07 -0.04 1.06 -0.75 4.13 4.47 1rpnD1 VAL 33 HB 0.01 0.07 0.01 -0.04 2.12 2.17 1rpnD1 VAL 33 HG13 0.13 -0.01 -0.21 -0.04 0.97 0.84 1rpnD1 VAL 33 HG23 0.07 0.02 -0.01 -0.04 0.95 0.99 1rpnD1 ALA 34 H 0.05 -0.03 0.16 -0.55 8.40 8.02 1rpnD1 ALA 34 HA 0.04 0.33 0.60 -0.75 4.34 4.55 1rpnD1 ALA 34 HB3 0.04 -0.04 0.11 -0.04 1.41 1.48 1rpnD1 ARG 35 H 0.02 0.06 0.11 -0.55 8.46 8.10 1rpnD1 ARG 35 HA 0.01 0.14 0.58 -0.75 4.34 4.31 1rpnD1 ARG 35 HB2 0.01 0.01 0.06 -0.04 1.90 1.95 1rpnD1 ARG 35 HB3 0.01 -0.06 0.09 -0.04 1.80 1.81 1rpnD1 ARG 35 HG2 0.00 0.06 -0.00 -0.04 1.67 1.69 1rpnD1 ARG 35 HG3 0.01 0.01 -0.05 -0.04 1.67 1.60 1rpnD1 ARG 35 HD2 0.01 -0.04 -0.18 -0.04 3.22 2.97 1rpnD1 ARG 35 HD3 0.01 -0.04 -0.83 -0.04 3.22 2.31 1rpnD1 ARG 36 H 0.00 0.30 0.20 -0.55 8.46 8.41 1rpnD1 ARG 36 HA 0.02 0.12 0.80 -0.75 4.34 4.52 1rpnD1 ARG 36 HB2 0.01 0.15 0.07 -0.04 1.90 2.09 1rpnD1 ARG 36 HB3 0.02 -0.07 0.08 -0.04 1.80 1.79 1rpnD1 ARG 36 HG2 0.02 0.11 -0.40 -0.04 1.67 1.36 1rpnD1 ARG 36 HG3 0.03 -0.04 -0.06 -0.04 1.67 1.56 1rpnD1 ARG 36 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1rpnD1 ARG 36 HD3 0.03 0.29 -0.07 -0.04 3.22 3.43 1rpnD1 SER 37 H 0.01 0.13 0.12 -0.55 8.46 8.17 1rpnD1 SER 37 HA 0.00 0.10 0.37 -0.75 4.49 4.21 1rpnD1 SER 37 HB2 0.00 0.05 0.10 -0.04 3.95 4.06 1rpnD1 SER 37 HB3 0.01 -0.01 0.10 -0.04 3.93 3.99 1rpnD1 SER 38 H 0.01 0.06 -0.34 -0.55 8.46 7.65 1rpnD1 SER 38 HA 0.00 0.21 0.74 -0.75 4.49 4.68 1rpnD1 SER 38 HB2 0.01 -0.06 -0.07 -0.04 3.95 3.79 1rpnD1 SER 38 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 1rpnD1 ASP 39 H 0.00 0.16 0.12 -0.55 8.40 8.13 1rpnD1 ASP 39 HA -0.02 0.06 0.45 -0.75 4.63 4.37 1rpnD1 ASP 39 HB2 -0.01 0.09 0.12 -0.04 2.71 2.87 1rpnD1 ASP 39 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 1rpnD1 THR 40 H 0.00 0.16 0.17 -0.55 8.28 8.06 1rpnD1 THR 40 HA 0.16 0.23 0.89 -0.75 4.39 4.92 1rpnD1 THR 40 HB 0.11 -0.04 0.21 -0.04 4.32 4.56 1rpnD1 THR 40 HG23 0.06 0.09 -0.17 -0.04 1.22 1.15 1rpnD1 ARG 41 H 0.04 0.18 -0.07 -0.55 8.46 8.05 1rpnD1 ARG 41 HA -0.06 0.22 0.81 -0.75 4.34 4.56 1rpnD1 ARG 41 HB2 -0.03 0.07 0.08 -0.04 1.90 1.97 1rpnD1 ARG 41 HB3 -0.03 -0.00 0.18 -0.04 1.80 1.90 1rpnD1 ARG 41 HG2 -0.11 0.04 -0.07 -0.04 1.67 1.49 1rpnD1 ARG 41 HG3 -0.10 -0.19 -0.01 -0.04 1.67 1.33 1rpnD1 ARG 41 HD2 -0.22 0.02 0.00 -0.04 3.22 2.99 1rpnD1 ARG 41 HD3 -0.34 0.09 0.00 -0.04 3.22 2.94 1rpnD1 TRP 42 H 0.33 0.21 -0.40 -0.55 7.97 7.55 1rpnD1 TRP 42 HA -0.02 0.09 0.33 -0.75 4.62 4.27 1rpnD1 TRP 42 HB2 -0.02 0.09 0.02 -0.04 3.23 3.28 1rpnD1 TRP 42 HB3 -0.02 0.04 0.04 -0.04 3.23 3.24 1rpnD1 TRP 42 HD1 -0.02 -0.00 -0.04 -0.04 7.22 7.12 1rpnD1 TRP 42 HE1 -0.01 -0.03 0.01 -0.04 10.20 10.13 1rpnD1 TRP 42 HE3 -0.03 -0.00 -0.21 -0.04 7.59 7.31 1rpnD1 TRP 42 HZ2 -0.00 -0.04 -0.07 -0.04 7.44 7.29 1rpnD1 TRP 42 HZ3 -0.02 0.06 -0.08 -0.04 7.13 7.05 1rpnD1 TRP 42 HH2 -0.01 0.13 0.04 -0.04 7.19 7.31 1rpnD1 ARG 43 H -1.08 0.19 -0.22 -0.55 8.46 6.79 1rpnD1 ARG 43 HA -0.98 0.10 0.38 -0.75 4.34 3.08 1rpnD1 ARG 43 HB2 -0.60 0.09 -0.01 -0.04 1.90 1.34 1rpnD1 ARG 43 HB3 -0.63 -0.01 -0.08 -0.04 1.80 1.04 1rpnD1 ARG 43 HG2 -1.96 -0.01 -0.01 -0.04 1.67 -0.35 1rpnD1 ARG 43 HG3 -1.81 -0.02 0.04 -0.04 1.67 -0.16 1rpnD1 ARG 43 HD2 -0.35 0.28 -0.30 -0.04 3.22 2.81 1rpnD1 ARG 43 HD3 -0.41 -0.07 -0.33 -0.04 3.22 2.38 1rpnD1 LEU 44 H -0.24 0.15 -0.27 -0.55 8.37 7.45 1rpnD1 LEU 44 HA -0.16 0.12 0.38 -0.75 4.35 3.94 1rpnD1 LEU 44 HB2 -0.03 0.10 0.10 -0.04 1.64 1.77 1rpnD1 LEU 44 HB3 -0.01 0.00 -0.14 -0.04 1.64 1.46 1rpnD1 LEU 44 HG -0.12 -0.11 -0.00 -0.04 1.64 1.36 1rpnD1 LEU 44 HD13 0.14 -0.00 -0.13 -0.04 0.93 0.89 1rpnD1 LEU 44 HD23 -0.10 0.09 -0.14 -0.04 0.89 0.70 1rpnD1 ARG 45 H -0.05 0.44 -0.12 -0.55 8.46 8.19 1rpnD1 ARG 45 HA -0.01 -0.05 0.47 -0.75 4.34 4.00 1rpnD1 ARG 45 HB2 0.07 0.08 0.11 -0.04 1.90 2.12 1rpnD1 ARG 45 HB3 0.03 0.05 0.01 -0.04 1.80 1.86 1rpnD1 ARG 45 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.57 1rpnD1 ARG 45 HG3 0.03 0.10 -0.04 -0.04 1.67 1.72 1rpnD1 ARG 45 HD2 0.06 -0.01 -0.07 -0.04 3.22 3.16 1rpnD1 ARG 45 HD3 0.03 0.06 -0.03 -0.04 3.22 3.23 1rpnD1 GLU 46 H -0.04 0.61 -0.13 -0.55 8.60 8.50 1rpnD1 GLU 46 HA 0.04 0.04 0.35 -0.75 4.29 3.97 1rpnD1 GLU 46 HB2 0.11 0.05 0.11 -0.04 2.09 2.32 1rpnD1 GLU 46 HB3 -0.17 0.11 0.12 -0.04 1.99 2.01 1rpnD1 GLU 46 HG2 -0.01 -0.09 -0.11 -0.04 2.34 2.08 1rpnD1 GLU 46 HG3 0.03 0.04 -0.03 -0.04 2.34 2.34 1rpnD1 LEU 47 H -0.14 0.30 -0.41 -0.55 8.37 7.58 1rpnD1 LEU 47 HA -0.08 0.11 0.59 -0.75 4.35 4.22 1rpnD1 LEU 47 HB2 -0.20 0.05 0.07 -0.04 1.64 1.52 1rpnD1 LEU 47 HB3 -0.13 0.01 0.04 -0.04 1.64 1.51 1rpnD1 LEU 47 HG -0.19 0.01 -0.03 -0.04 1.64 1.39 1rpnD1 LEU 47 HD13 -0.29 0.02 -0.16 -0.04 0.93 0.45 1rpnD1 LEU 47 HD23 -0.57 0.01 -0.25 -0.04 0.89 0.04 1rpnD1 GLY 48 H -0.04 0.36 -0.59 -0.55 8.43 7.61 1rpnD1 GLY 48 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.83 1rpnD1 GLY 48 HA3 -0.02 0.07 0.38 -0.51 4.01 3.93 1rpnD1 ILE 49 H -0.05 0.50 -0.06 -0.55 8.25 8.09 1rpnD1 ILE 49 HA -0.03 0.29 0.95 -0.75 4.18 4.62 1rpnD1 ILE 49 HB -0.06 0.01 0.04 -0.04 1.89 1.83 1rpnD1 ILE 49 HG12 -0.07 -0.09 -0.32 -0.04 1.49 0.98 1rpnD1 ILE 49 HG13 -0.10 0.01 -0.16 -0.04 1.21 0.92 1rpnD1 ILE 49 HG23 -0.06 0.07 -0.24 -0.04 0.93 0.66 1rpnD1 ILE 49 HD13 -0.11 0.11 -0.04 -0.04 0.88 0.79 1rpnD1 GLU 50 H -0.01 0.20 -0.19 -0.55 8.60 8.05 1rpnD1 GLU 50 HA 0.10 0.04 0.26 -0.75 4.29 3.94 1rpnD1 GLU 50 HB2 0.01 -0.10 -0.24 -0.04 2.09 1.72 1rpnD1 GLU 50 HB3 0.03 0.06 -0.06 -0.04 1.99 1.98 1rpnD1 GLU 50 HG2 0.09 -0.03 0.05 -0.04 2.34 2.41 1rpnD1 GLU 50 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 1rpnD1 GLY 51 H 0.02 0.10 -0.39 -0.55 8.43 7.61 1rpnD1 GLY 51 HA2 0.08 0.15 0.60 -0.51 4.01 4.33 1rpnD1 GLY 51 HA3 0.03 0.02 0.24 -0.51 4.01 3.78 1rpnD1 ASP 52 H -0.02 0.42 -0.42 -0.55 8.40 7.83 1rpnD1 ASP 52 HA -0.05 0.18 0.73 -0.75 4.63 4.73 1rpnD1 ASP 52 HB2 -0.06 0.04 0.06 -0.04 2.71 2.72 1rpnD1 ASP 52 HB3 -0.05 0.04 0.16 -0.04 2.70 2.81 1rpnD1 ILE 53 H -0.13 0.13 -0.33 -0.55 8.25 7.37 1rpnD1 ILE 53 HA -0.26 0.34 1.02 -0.75 4.18 4.53 1rpnD1 ILE 53 HB -0.69 -0.02 -0.01 -0.04 1.89 1.13 1rpnD1 ILE 53 HG12 -0.17 0.06 -0.18 -0.04 1.49 1.15 1rpnD1 ILE 53 HG13 -0.14 0.05 -0.28 -0.04 1.21 0.79 1rpnD1 ILE 53 HG23 -0.57 -0.01 -0.35 -0.04 0.93 -0.04 1rpnD1 ILE 53 HD13 -0.07 -0.06 -0.17 -0.04 0.88 0.54 1rpnD1 GLN 54 H -0.37 0.81 0.33 -0.55 8.47 8.69 1rpnD1 GLN 54 HA -0.19 0.09 0.75 -0.75 4.36 4.25 1rpnD1 GLN 54 HB2 -0.76 0.05 0.09 -0.04 2.15 1.48 1rpnD1 GLN 54 HB3 -0.22 -0.00 -0.03 -0.04 2.02 1.73 1rpnD1 GLN 54 HG2 -0.13 -0.02 -0.02 -0.04 2.40 2.19 1rpnD1 GLN 54 HG3 -0.24 0.04 -0.11 -0.04 2.39 2.03 1rpnD1 GLN 54 HE21 0.12 0.06 -0.05 -0.04 6.97 7.05 1rpnD1 GLN 54 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.57 1rpnD1 TYR 55 H -0.00 0.20 0.12 -0.55 8.29 8.06 1rpnD1 TYR 55 HA 0.03 0.12 0.73 -0.75 4.56 4.68 1rpnD1 TYR 55 HB2 0.01 0.00 0.10 -0.04 3.06 3.13 1rpnD1 TYR 55 HB3 0.01 -0.04 -0.04 -0.04 2.98 2.87 1rpnD1 TYR 55 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.11 1rpnD1 TYR 55 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.80 1rpnD1 GLU 56 H 0.15 0.76 0.31 -0.55 8.60 9.28 1rpnD1 GLU 56 HA 0.09 0.19 0.84 -0.75 4.29 4.65 1rpnD1 GLU 56 HB2 0.09 -0.16 -0.06 -0.04 2.09 1.91 1rpnD1 GLU 56 HB3 0.06 0.02 -0.07 -0.04 1.99 1.96 1rpnD1 GLU 56 HG2 0.16 0.02 -0.26 -0.04 2.34 2.21 1rpnD1 GLU 56 HG3 0.08 0.04 -0.15 -0.04 2.34 2.27 1rpnD1 ASP 57 H 0.06 0.23 0.08 -0.55 8.40 8.23 1rpnD1 ASP 57 HA 0.05 0.19 0.64 -0.75 4.63 4.75 1rpnD1 ASP 57 HB2 0.04 0.04 0.07 -0.04 2.71 2.81 1rpnD1 ASP 57 HB3 0.03 0.02 0.19 -0.04 2.70 2.89 1rpnD1 GLY 58 H 0.04 0.56 0.24 -0.55 8.43 8.72 1rpnD1 GLY 58 HA2 0.02 0.05 0.40 -0.51 4.01 3.97 1rpnD1 GLY 58 HA3 0.03 0.11 0.15 -0.51 4.01 3.78 1rpnD1 ASP 59 H 0.02 0.27 0.12 -0.55 8.40 8.26 1rpnD1 ASP 59 HA 0.04 0.15 0.88 -0.75 4.63 4.95 1rpnD1 ASP 59 HB2 0.03 0.08 -0.11 -0.04 2.71 2.67 1rpnD1 ASP 59 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 1rpnD1 MET 60 H 0.06 0.16 0.08 -0.55 8.47 8.23 1rpnD1 MET 60 HA 0.10 0.16 0.31 -0.75 4.52 4.34 1rpnD1 MET 60 HB2 0.07 -0.09 0.03 -0.04 2.15 2.13 1rpnD1 MET 60 HB3 0.08 0.14 0.06 -0.04 2.03 2.28 1rpnD1 MET 60 HG2 0.07 -0.11 0.00 -0.04 2.63 2.55 1rpnD1 MET 60 HG3 0.08 0.11 -0.12 -0.04 2.56 2.58 1rpnD1 MET 60 HE3 0.10 0.05 -0.06 -0.04 2.10 2.15 1rpnD1 ALA 61 H 0.07 -0.02 -0.41 -0.55 8.40 7.50 1rpnD1 ALA 61 HA 0.19 0.20 0.44 -0.75 4.34 4.41 1rpnD1 ALA 61 HB3 0.06 -0.00 -0.01 -0.04 1.41 1.41 1rpnD1 ASP 62 H 0.03 0.48 -0.48 -0.55 8.40 7.89 1rpnD1 ASP 62 HA -0.08 0.19 0.85 -0.75 4.63 4.84 1rpnD1 ASP 62 HB2 -0.01 0.03 0.01 -0.04 2.71 2.70 1rpnD1 ASP 62 HB3 -0.01 -0.05 0.27 -0.04 2.70 2.87 1rpnD1 ALA 63 H -0.44 0.31 -0.01 -0.55 8.40 7.72 1rpnD1 ALA 63 HA -0.34 0.10 0.32 -0.75 4.34 3.67 1rpnD1 ALA 63 HB3 -0.56 0.05 0.06 -0.04 1.41 0.92 1rpnD1 CYS 64 H -0.12 0.07 -0.25 -0.55 8.50 7.65 1rpnD1 CYS 64 HA -0.07 0.16 0.43 -0.75 4.58 4.34 1rpnD1 CYS 64 HB2 -0.05 -0.06 0.03 -0.04 2.97 2.86 1rpnD1 CYS 64 HB3 -0.05 0.09 0.00 -0.04 2.97 2.98 1rpnD1 SER 65 H -0.05 0.09 -0.18 -0.55 8.46 7.77 1rpnD1 SER 65 HA -0.03 0.14 0.44 -0.75 4.49 4.29 1rpnD1 SER 65 HB2 -0.00 0.13 0.21 -0.04 3.95 4.25 1rpnD1 SER 65 HB3 -0.02 -0.02 0.16 -0.04 3.93 4.01 1rpnD1 VAL 66 H -0.04 0.46 -0.25 -0.55 8.24 7.86 1rpnD1 VAL 66 HA 0.02 -0.02 0.32 -0.75 4.13 3.69 1rpnD1 VAL 66 HB -0.01 0.14 0.05 -0.04 2.12 2.25 1rpnD1 VAL 66 HG13 0.05 -0.01 -0.28 -0.04 0.97 0.69 1rpnD1 VAL 66 HG23 0.06 0.05 -0.16 -0.04 0.95 0.86 1rpnD1 GLN 67 H -0.05 0.67 -0.05 -0.55 8.47 8.50 1rpnD1 GLN 67 HA -0.04 0.03 0.39 -0.75 4.36 3.99 1rpnD1 GLN 67 HB2 -0.04 0.02 0.12 -0.04 2.15 2.21 1rpnD1 GLN 67 HB3 -0.06 0.05 0.18 -0.04 2.02 2.15 1rpnD1 GLN 67 HG2 -0.05 -0.02 -0.03 -0.04 2.40 2.25 1rpnD1 GLN 67 HG3 -0.11 -0.00 -0.21 -0.04 2.39 2.03 1rpnD1 GLN 67 HE21 0.09 0.29 0.11 -0.04 6.97 7.43 1rpnD1 GLN 67 HE22 -0.14 -0.13 0.09 -0.04 7.69 7.47 1rpnD1 ARG 68 H -0.06 0.51 -0.29 -0.55 8.46 8.07 1rpnD1 ARG 68 HA -0.12 0.03 0.36 -0.75 4.34 3.85 1rpnD1 ARG 68 HB2 -0.06 -0.01 0.10 -0.04 1.90 1.89 1rpnD1 ARG 68 HB3 -0.04 0.05 0.20 -0.04 1.80 1.96 1rpnD1 ARG 68 HG2 -0.03 0.02 -0.25 -0.04 1.67 1.37 1rpnD1 ARG 68 HG3 -0.06 -0.01 -0.01 -0.04 1.67 1.55 1rpnD1 ARG 68 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 1rpnD1 ARG 68 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1rpnD1 ALA 69 H -0.03 0.48 -0.23 -0.55 8.40 8.07 1rpnD1 ALA 69 HA -0.02 0.01 0.36 -0.75 4.34 3.94 1rpnD1 ALA 69 HB3 0.02 -0.00 -0.03 -0.04 1.41 1.36 1rpnD1 VAL 70 H -0.04 0.52 -0.19 -0.55 8.24 7.97 1rpnD1 VAL 70 HA 0.00 0.00 0.33 -0.75 4.13 3.71 1rpnD1 VAL 70 HB -0.02 0.11 0.10 -0.04 2.12 2.27 1rpnD1 VAL 70 HG13 0.20 0.02 -0.26 -0.04 0.97 0.88 1rpnD1 VAL 70 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 1rpnD1 ILE 71 H -0.28 0.59 -0.08 -0.55 8.25 7.93 1rpnD1 ILE 71 HA -1.36 0.06 0.36 -0.75 4.18 2.48 1rpnD1 ILE 71 HB -0.37 0.02 0.13 -0.04 1.89 1.63 1rpnD1 ILE 71 HG12 -1.93 0.02 0.01 -0.04 1.49 -0.45 1rpnD1 ILE 71 HG13 -0.59 0.14 0.07 -0.04 1.21 0.78 1rpnD1 ILE 71 HG23 -0.48 -0.01 -0.13 -0.04 0.93 0.27 1rpnD1 ILE 71 HD13 -0.27 -0.04 -0.08 -0.04 0.88 0.45 1rpnD1 LYS 72 H -0.16 0.57 -0.18 -0.55 8.42 8.09 1rpnD1 LYS 72 HA -0.07 -0.00 0.37 -0.75 4.32 3.86 1rpnD1 LYS 72 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.86 1rpnD1 LYS 72 HB3 -0.06 0.00 0.15 -0.04 1.79 1.84 1rpnD1 LYS 72 HG2 0.02 -0.10 -0.05 -0.04 1.46 1.29 1rpnD1 LYS 72 HG3 0.02 0.05 -0.24 -0.04 1.46 1.25 1rpnD1 LYS 72 HD2 -0.01 0.07 0.06 -0.04 1.69 1.76 1rpnD1 LYS 72 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 1rpnD1 LYS 72 HE2 0.04 -0.06 -0.03 -0.04 2.99 2.90 1rpnD1 LYS 72 HE3 0.06 0.04 -0.05 -0.04 2.99 3.00 1rpnD1 ALA 73 H -0.15 0.70 -0.08 -0.55 8.40 8.32 1rpnD1 ALA 73 HA -0.81 0.02 0.38 -0.75 4.34 3.18 1rpnD1 ALA 73 HB3 -0.41 -0.05 -0.02 -0.04 1.41 0.89 1rpnD1 GLN 74 H -0.01 0.45 -0.36 -0.55 8.47 8.00 1rpnD1 GLN 74 HA 0.22 0.01 0.27 -0.75 4.36 4.12 1rpnD1 GLN 74 HB2 0.04 0.07 -0.16 -0.04 2.15 2.06 1rpnD1 GLN 74 HB3 0.08 -0.09 0.17 -0.04 2.02 2.14 1rpnD1 GLN 74 HG2 0.32 -0.05 0.06 -0.04 2.40 2.68 1rpnD1 GLN 74 HG3 0.09 0.29 -0.07 -0.04 2.39 2.66 1rpnD1 GLN 74 HE21 0.08 -0.10 0.01 -0.04 6.97 6.92 1rpnD1 GLN 74 HE22 0.15 0.03 0.02 -0.04 7.69 7.86 1rpnD1 PRO 75 HA 0.07 0.10 0.37 -0.51 4.44 4.48 1rpnD1 PRO 75 HB2 0.09 0.10 -0.14 -0.04 2.28 2.28 1rpnD1 PRO 75 HB3 0.05 -0.06 -0.23 -0.04 2.02 1.74 1rpnD1 PRO 75 HG2 0.08 0.04 -0.13 -0.04 2.03 1.98 1rpnD1 PRO 75 HG3 0.06 -0.11 -0.09 -0.04 2.03 1.86 1rpnD1 PRO 75 HD2 0.12 0.15 0.08 -0.04 3.68 3.98 1rpnD1 PRO 75 HD3 -0.01 0.01 -0.09 -0.04 3.65 3.51 1rpnD1 GLN 76 H 0.11 0.73 0.47 -0.55 8.47 9.22 1rpnD1 GLN 76 HA 0.02 0.12 0.73 -0.75 4.36 4.48 1rpnD1 GLN 76 HB2 0.09 0.02 0.23 -0.04 2.15 2.46 1rpnD1 GLN 76 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 1rpnD1 GLN 76 HG2 0.01 -0.04 0.10 -0.04 2.40 2.43 1rpnD1 GLN 76 HG3 0.01 0.02 0.07 -0.04 2.39 2.45 1rpnD1 GLN 76 HE21 0.03 0.22 0.07 -0.04 6.97 7.24 1rpnD1 GLN 76 HE22 0.01 -0.05 -0.06 -0.04 7.69 7.54 1rpnD1 GLU 77 H 0.12 0.28 0.31 -0.55 8.60 8.77 1rpnD1 GLU 77 HA -0.05 0.36 1.03 -0.75 4.29 4.88 1rpnD1 GLU 77 HB2 0.25 -0.09 0.06 -0.04 2.09 2.27 1rpnD1 GLU 77 HB3 -0.18 -0.04 -0.07 -0.04 1.99 1.66 1rpnD1 GLU 77 HG2 -0.02 0.17 -0.09 -0.04 2.34 2.36 1rpnD1 GLU 77 HG3 0.18 -0.08 -0.36 -0.04 2.34 2.03 1rpnD1 VAL 78 H -0.12 0.97 0.37 -0.55 8.24 8.91 1rpnD1 VAL 78 HA 0.08 0.26 1.10 -0.75 4.13 4.81 1rpnD1 VAL 78 HB 0.25 0.09 0.07 -0.04 2.12 2.50 1rpnD1 VAL 78 HG13 0.26 -0.05 -0.19 -0.04 0.97 0.94 1rpnD1 VAL 78 HG23 0.11 0.00 -0.20 -0.04 0.95 0.82 1rpnD1 TYR 79 H 0.20 0.72 0.36 -0.55 8.29 9.02 1rpnD1 TYR 79 HA 0.01 0.18 0.97 -0.75 4.56 4.96 1rpnD1 TYR 79 HB2 -0.01 -0.05 0.17 -0.04 3.06 3.12 1rpnD1 TYR 79 HB3 -0.02 -0.08 -0.05 -0.04 2.98 2.79 1rpnD1 TYR 79 HD2 -0.22 -0.03 -0.21 -0.04 7.15 6.65 1rpnD1 TYR 79 HE2 -0.15 0.08 -0.36 -0.04 6.85 6.37 1rpnD1 ASN 80 H -0.20 0.93 0.27 -0.55 8.53 8.99 1rpnD1 ASN 80 HA 0.12 -0.06 0.79 -0.75 4.76 4.85 1rpnD1 ASN 80 HB2 0.23 0.08 0.11 -0.04 2.88 3.26 1rpnD1 ASN 80 HB3 -0.10 -0.01 0.39 -0.04 2.79 3.03 1rpnD1 ASN 80 HD21 0.10 0.04 -0.09 -0.04 7.03 7.04 1rpnD1 ASN 80 HD22 0.14 -0.01 0.04 -0.04 7.74 7.88 1rpnD1 LEU 81 H 0.11 0.37 0.19 -0.55 8.37 8.49 1rpnD1 LEU 81 HA 0.12 0.17 0.78 -0.75 4.35 4.67 1rpnD1 LEU 81 HB2 0.07 0.28 0.04 -0.04 1.64 1.99 1rpnD1 LEU 81 HB3 0.08 -0.19 0.05 -0.04 1.64 1.55 1rpnD1 LEU 81 HG 0.13 0.12 -0.25 -0.04 1.64 1.59 1rpnD1 LEU 81 HD13 -0.02 -0.04 -0.28 -0.04 0.93 0.54 1rpnD1 LEU 81 HD23 0.19 0.02 -0.29 -0.04 0.89 0.76 1rpnD1 ALA 82 H 0.09 -0.00 -0.20 -0.55 8.40 7.74 1rpnD1 ALA 82 HA 0.08 -0.03 0.45 -0.75 4.34 4.09 1rpnD1 ALA 82 HB3 0.08 -0.04 0.01 -0.04 1.41 1.42 1rpnD1 ALA 83 H 0.09 0.18 0.22 -0.55 8.40 8.34 1rpnD1 ALA 83 HA 0.09 0.04 0.19 -0.75 4.34 3.91 1rpnD1 ALA 83 HB3 0.14 0.11 -0.21 -0.04 1.41 1.41 1rpnD1 GLN 84 H 0.11 0.27 0.00 -0.55 8.47 8.30 1rpnD1 GLN 84 HA 0.10 0.08 0.60 -0.75 4.36 4.40 1rpnD1 GLN 84 HB2 0.07 0.04 0.05 -0.04 2.15 2.27 1rpnD1 GLN 84 HB3 0.10 0.02 0.22 -0.04 2.02 2.33 1rpnD1 GLN 84 HG2 0.08 0.04 0.02 -0.04 2.40 2.49 1rpnD1 GLN 84 HG3 0.06 0.04 -0.05 -0.04 2.39 2.40 1rpnD1 GLN 84 HE21 -0.04 0.38 -0.07 -0.04 6.97 7.20 1rpnD1 GLN 84 HE22 0.02 0.02 -0.14 -0.04 7.69 7.56 1rpnD1 SER 85 H 0.16 0.28 -0.07 -0.55 8.46 8.28 1rpnD1 SER 85 HA 0.16 0.23 0.56 -0.75 4.49 4.69 1rpnD1 SER 85 HB2 0.11 0.01 0.11 -0.04 3.95 4.14 1rpnD1 SER 85 HB3 0.15 0.11 -0.04 -0.04 3.93 4.11 1rpnD1 PHE 86 H 0.14 0.12 -0.28 -0.55 8.34 7.76 1rpnD1 PHE 86 HA -0.13 0.15 0.86 -0.75 4.62 4.75 1rpnD1 PHE 86 HB2 -0.24 0.03 0.01 -0.04 3.15 2.91 1rpnD1 PHE 86 HB3 -0.12 0.03 0.08 -0.04 3.06 3.01 1rpnD1 PHE 86 HD2 -0.42 0.04 -0.03 -0.04 7.28 6.83 1rpnD1 PHE 86 HE2 -0.13 0.10 -0.06 -0.04 7.38 7.24 1rpnD1 PHE 86 HZ -0.04 0.18 0.03 -0.04 7.32 7.46 1rpnD1 VAL 87 H -0.29 0.24 0.17 -0.55 8.24 7.81 1rpnD1 VAL 87 HA -0.38 0.02 0.42 -0.75 4.13 3.44 1rpnD1 VAL 87 HB -0.18 0.00 0.17 -0.04 2.12 2.07 1rpnD1 VAL 87 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.78 1rpnD1 VAL 87 HG23 -0.10 0.01 0.05 -0.04 0.95 0.88 1rpnD1 GLY 88 H -1.66 0.08 -0.10 -0.55 8.43 6.20 1rpnD1 GLY 88 HA2 -0.07 0.13 0.32 -0.51 4.01 3.88 1rpnD1 GLY 88 HA3 -1.04 0.11 0.27 -0.51 4.01 2.84 1rpnD1 ALA 89 H -0.45 0.23 -0.70 -0.55 8.40 6.93 1rpnD1 ALA 89 HA 0.07 0.25 0.89 -0.75 4.34 4.80 1rpnD1 ALA 89 HB3 0.15 0.02 0.02 -0.04 1.41 1.56 1rpnD1 SER 90 H -0.22 0.44 -0.02 -0.55 8.46 8.11 1rpnD1 SER 90 HA -0.09 0.10 0.23 -0.75 4.49 3.98 1rpnD1 SER 90 HB2 -0.27 -0.09 -0.00 -0.04 3.95 3.54 1rpnD1 SER 90 HB3 -0.17 0.05 0.11 -0.04 3.93 3.88 1rpnD1 TRP 91 H 0.19 0.18 -0.29 -0.55 7.97 7.50 1rpnD1 TRP 91 HA 0.01 0.11 0.62 -0.75 4.62 4.61 1rpnD1 TRP 91 HB2 -0.02 0.04 0.06 -0.04 3.23 3.28 1rpnD1 TRP 91 HB3 0.00 0.08 0.02 -0.04 3.23 3.29 1rpnD1 TRP 91 HD1 0.01 0.06 0.05 -0.04 7.22 7.30 1rpnD1 TRP 91 HE1 0.03 0.08 0.02 -0.04 10.20 10.28 1rpnD1 TRP 91 HE3 -0.07 0.08 0.02 -0.04 7.59 7.58 1rpnD1 TRP 91 HZ2 0.03 0.50 0.31 -0.04 7.44 8.24 1rpnD1 TRP 91 HZ3 -0.10 -0.08 -0.13 -0.04 7.13 6.78 1rpnD1 TRP 91 HH2 0.00 0.07 0.03 -0.04 7.19 7.25 1rpnD1 ASN 92 H 0.18 0.08 -0.21 -0.55 8.53 8.03 1rpnD1 ASN 92 HA 0.11 0.12 0.53 -0.75 4.76 4.77 1rpnD1 ASN 92 HB2 0.09 0.05 0.17 -0.04 2.88 3.15 1rpnD1 ASN 92 HB3 0.07 -0.00 0.04 -0.04 2.79 2.86 1rpnD1 ASN 92 HD21 0.08 0.05 0.06 -0.04 7.03 7.19 1rpnD1 ASN 92 HD22 0.10 -0.04 0.11 -0.04 7.74 7.86 1rpnD1 GLN 93 H 0.05 0.41 -0.18 -0.55 8.47 8.20 1rpnD1 GLN 93 HA 0.03 0.21 0.84 -0.75 4.36 4.69 1rpnD1 GLN 93 HB2 0.03 -0.21 0.17 -0.04 2.15 2.09 1rpnD1 GLN 93 HB3 0.04 0.13 -0.02 -0.04 2.02 2.12 1rpnD1 GLN 93 HG2 0.05 0.18 0.07 -0.04 2.40 2.66 1rpnD1 GLN 93 HG3 0.03 -0.11 0.06 -0.04 2.39 2.33 1rpnD1 GLN 93 HE21 0.05 0.01 -0.00 -0.04 6.97 6.99 1rpnD1 GLN 93 HE22 0.06 0.05 -0.00 -0.04 7.69 7.76 1rpnD1 PRO 94 HA -0.07 0.06 0.54 -0.51 4.44 4.46 1rpnD1 PRO 94 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 1rpnD1 PRO 94 HB3 -0.03 0.12 0.20 -0.04 2.02 2.27 1rpnD1 PRO 94 HG2 0.01 -0.08 0.06 -0.04 2.03 1.98 1rpnD1 PRO 94 HG3 0.04 0.13 0.05 -0.04 2.03 2.21 1rpnD1 PRO 94 HD2 0.03 0.17 -0.07 -0.04 3.68 3.77 1rpnD1 PRO 94 HD3 0.05 0.38 -0.48 -0.04 3.65 3.57 1rpnD1 VAL 95 H -0.00 0.19 -0.19 -0.55 8.24 7.69 1rpnD1 VAL 95 HA -0.03 0.16 0.53 -0.75 4.13 4.03 1rpnD1 VAL 95 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 1rpnD1 VAL 95 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 1rpnD1 VAL 95 HG23 -0.00 0.04 0.02 -0.04 0.95 0.97 1rpnD1 THR 96 H 0.00 0.16 -0.06 -0.55 8.28 7.83 1rpnD1 THR 96 HA 0.00 0.07 0.42 -0.75 4.39 4.13 1rpnD1 THR 96 HB 0.02 0.08 0.12 -0.04 4.32 4.50 1rpnD1 THR 96 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1rpnD1 THR 97 H -0.00 0.49 -0.31 -0.55 8.28 7.91 1rpnD1 THR 97 HA 0.03 -0.06 0.41 -0.75 4.39 4.01 1rpnD1 THR 97 HB -0.04 0.15 0.09 -0.04 4.32 4.48 1rpnD1 THR 97 HG23 0.04 -0.02 -0.15 -0.04 1.22 1.05 1rpnD1 GLY 98 H -0.05 0.46 -0.24 -0.55 8.43 8.05 1rpnD1 GLY 98 HA2 -0.11 -0.01 0.46 -0.51 4.01 3.84 1rpnD1 GLY 98 HA3 -0.10 0.12 0.39 -0.51 4.01 3.91 1rpnD1 VAL 99 H -0.05 0.90 0.03 -0.55 8.24 8.57 1rpnD1 VAL 99 HA -0.11 0.00 0.44 -0.75 4.13 3.70 1rpnD1 VAL 99 HB -0.01 -0.01 0.18 -0.04 2.12 2.24 1rpnD1 VAL 99 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1rpnD1 VAL 99 HG23 -0.03 0.04 0.02 -0.04 0.95 0.95 1rpnD1 VAL 100 H -0.01 0.79 -0.01 -0.55 8.24 8.46 1rpnD1 VAL 100 HA 0.02 0.04 0.38 -0.75 4.13 3.81 1rpnD1 VAL 100 HB 0.04 0.06 0.14 -0.04 2.12 2.32 1rpnD1 VAL 100 HG13 0.06 -0.02 -0.22 -0.04 0.97 0.75 1rpnD1 VAL 100 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 1rpnD1 ASP 101 H -0.01 0.66 0.04 -0.55 8.40 8.55 1rpnD1 ASP 101 HA 0.02 0.13 0.54 -0.75 4.63 4.56 1rpnD1 ASP 101 HB2 -0.05 0.16 0.06 -0.04 2.71 2.85 1rpnD1 ASP 101 HB3 -0.08 -0.03 -0.01 -0.04 2.70 2.53 1rpnD1 GLY 102 H -0.09 0.36 -0.27 -0.55 8.43 7.87 1rpnD1 GLY 102 HA2 0.11 0.17 0.92 -0.51 4.01 4.71 1rpnD1 GLY 102 HA3 -0.22 0.05 0.41 -0.51 4.01 3.74 1rpnD1 LEU 103 H -0.28 0.41 0.25 -0.55 8.37 8.20 1rpnD1 LEU 103 HA -0.22 0.03 0.41 -0.75 4.35 3.82 1rpnD1 LEU 103 HB2 -0.24 0.17 0.25 -0.04 1.64 1.78 1rpnD1 LEU 103 HB3 -0.40 -0.02 0.08 -0.04 1.64 1.25 1rpnD1 LEU 103 HG -0.30 0.01 0.04 -0.04 1.64 1.34 1rpnD1 LEU 103 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 1rpnD1 LEU 103 HD23 -0.30 0.00 -0.01 -0.04 0.89 0.54 1rpnD1 GLY 104 H -0.14 0.38 -0.26 -0.55 8.43 7.87 1rpnD1 GLY 104 HA2 -0.08 0.15 0.40 -0.51 4.01 3.97 1rpnD1 GLY 104 HA3 -0.01 0.17 0.30 -0.51 4.01 3.96 1rpnD1 VAL 105 H -0.01 0.31 -0.52 -0.55 8.24 7.47 1rpnD1 VAL 105 HA 0.09 -0.01 0.37 -0.75 4.13 3.83 1rpnD1 VAL 105 HB 0.06 0.14 0.10 -0.04 2.12 2.38 1rpnD1 VAL 105 HG13 0.09 0.03 -0.04 -0.04 0.97 1.01 1rpnD1 VAL 105 HG23 0.06 -0.03 0.01 -0.04 0.95 0.95 1rpnD1 THR 106 H -0.04 0.30 -0.18 -0.55 8.28 7.81 1rpnD1 THR 106 HA -0.29 0.04 0.34 -0.75 4.39 3.72 1rpnD1 THR 106 HB -0.10 0.14 0.15 -0.04 4.32 4.46 1rpnD1 THR 106 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 1rpnD1 HIS 107 H -0.20 0.60 -0.17 -0.55 8.41 8.09 1rpnD1 HIS 107 HA -0.04 -0.01 0.38 -0.75 4.63 4.22 1rpnD1 HIS 107 HB2 -0.01 0.21 0.17 -0.04 3.26 3.60 1rpnD1 HIS 107 HB3 -0.01 -0.13 -0.01 -0.04 3.20 3.00 1rpnD1 HIS 107 HD2 -0.01 0.00 -0.06 -0.04 6.97 6.86 1rpnD1 HIS 107 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1rpnD1 LEU 108 H -0.01 0.52 -0.16 -0.55 8.37 8.18 1rpnD1 LEU 108 HA -0.01 0.01 0.40 -0.75 4.35 3.99 1rpnD1 LEU 108 HB2 0.03 0.12 0.16 -0.04 1.64 1.91 1rpnD1 LEU 108 HB3 -0.13 0.06 -0.11 -0.04 1.64 1.41 1rpnD1 LEU 108 HG 0.11 -0.07 -0.04 -0.04 1.64 1.59 1rpnD1 LEU 108 HD13 0.34 -0.02 -0.08 -0.04 0.93 1.14 1rpnD1 LEU 108 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 1rpnD1 LEU 109 H -0.41 0.70 -0.03 -0.55 8.37 8.08 1rpnD1 LEU 109 HA -0.56 0.07 0.36 -0.75 4.35 3.46 1rpnD1 LEU 109 HB2 -0.89 0.03 0.11 -0.04 1.64 0.84 1rpnD1 LEU 109 HB3 -1.23 -0.00 -0.03 -0.04 1.64 0.33 1rpnD1 LEU 109 HG -0.91 0.05 -0.02 -0.04 1.64 0.73 1rpnD1 LEU 109 HD13 -0.49 -0.02 -0.27 -0.04 0.93 0.11 1rpnD1 LEU 109 HD23 -0.65 -0.00 -0.07 -0.04 0.89 0.13 1rpnD1 GLU 110 H -0.18 0.63 -0.29 -0.55 8.60 8.22 1rpnD1 GLU 110 HA 0.05 0.03 0.39 -0.75 4.29 4.00 1rpnD1 GLU 110 HB2 0.02 0.12 0.18 -0.04 2.09 2.36 1rpnD1 GLU 110 HB3 0.02 -0.06 -0.04 -0.04 1.99 1.87 1rpnD1 GLU 110 HG2 0.09 0.06 0.02 -0.04 2.34 2.46 1rpnD1 GLU 110 HG3 0.10 -0.09 -0.03 -0.04 2.34 2.27 1rpnD1 ALA 111 H -0.04 0.47 -0.18 -0.55 8.40 8.10 1rpnD1 ALA 111 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 1rpnD1 ALA 111 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1rpnD1 ILE 112 H -0.06 0.58 -0.25 -0.55 8.25 7.97 1rpnD1 ILE 112 HA 0.06 0.01 0.33 -0.75 4.18 3.82 1rpnD1 ILE 112 HB -0.11 0.04 0.09 -0.04 1.89 1.86 1rpnD1 ILE 112 HG12 -0.04 0.05 -0.05 -0.04 1.49 1.40 1rpnD1 ILE 112 HG13 -0.01 -0.03 -0.16 -0.04 1.21 0.97 1rpnD1 ILE 112 HG23 0.01 0.07 -0.24 -0.04 0.93 0.72 1rpnD1 ILE 112 HD13 0.07 -0.00 -0.12 -0.04 0.88 0.79 1rpnD1 ARG 113 H -0.03 0.71 -0.06 -0.55 8.46 8.52 1rpnD1 ARG 113 HA -0.05 0.04 0.34 -0.75 4.34 3.92 1rpnD1 ARG 113 HB2 0.02 0.07 0.10 -0.04 1.90 2.05 1rpnD1 ARG 113 HB3 -0.09 -0.03 0.07 -0.04 1.80 1.71 1rpnD1 ARG 113 HG2 -0.30 0.04 0.07 -0.04 1.67 1.44 1rpnD1 ARG 113 HG3 -0.67 -0.04 0.01 -0.04 1.67 0.92 1rpnD1 ARG 113 HD2 -0.33 0.02 -0.19 -0.04 3.22 2.69 1rpnD1 ARG 113 HD3 -0.87 -0.01 -0.05 -0.04 3.22 2.26 1rpnD1 GLN 114 H -0.01 0.62 -0.20 -0.55 8.47 8.33 1rpnD1 GLN 114 HA -0.03 0.10 0.62 -0.75 4.36 4.29 1rpnD1 GLN 114 HB2 0.03 0.03 0.05 -0.04 2.15 2.22 1rpnD1 GLN 114 HB3 0.02 -0.08 0.03 -0.04 2.02 1.95 1rpnD1 GLN 114 HG2 -0.05 -0.02 -0.06 -0.04 2.40 2.23 1rpnD1 GLN 114 HG3 -0.02 0.15 0.05 -0.04 2.39 2.53 1rpnD1 GLN 114 HE21 0.00 -0.08 -0.05 -0.04 6.97 6.80 1rpnD1 GLN 114 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.59 1rpnD1 PHE 115 H 0.12 0.41 -0.14 -0.55 8.34 8.18 1rpnD1 PHE 115 HA -0.02 0.17 1.07 -0.75 4.62 5.08 1rpnD1 PHE 115 HB2 -0.02 -0.13 0.01 -0.04 3.15 2.96 1rpnD1 PHE 115 HB3 -0.02 0.16 0.10 -0.04 3.06 3.26 1rpnD1 PHE 115 HD2 -0.02 -0.01 -0.10 -0.04 7.28 7.11 1rpnD1 PHE 115 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.34 1rpnD1 PHE 115 HZ -0.02 0.04 0.04 -0.04 7.32 7.35 1rpnD1 SER 116 H 0.00 0.32 0.04 -0.55 8.46 8.27 1rpnD1 SER 116 HA -0.28 0.13 0.65 -0.75 4.49 4.23 1rpnD1 SER 116 HB2 -0.16 -0.06 0.13 -0.04 3.95 3.82 1rpnD1 SER 116 HB3 -0.61 0.09 -0.07 -0.04 3.93 3.30 1rpnD1 PRO 117 HA -0.01 0.04 0.28 -0.51 4.44 4.24 1rpnD1 PRO 117 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 1rpnD1 PRO 117 HB3 -0.03 0.09 0.14 -0.04 2.02 2.18 1rpnD1 PRO 117 HG2 -0.05 -0.03 -0.03 -0.04 2.03 1.89 1rpnD1 PRO 117 HG3 -0.05 0.02 0.02 -0.04 2.03 1.98 1rpnD1 PRO 117 HD2 -0.13 0.07 0.02 -0.04 3.68 3.60 1rpnD1 PRO 117 HD3 -0.08 0.23 -0.16 -0.04 3.65 3.59 1rpnD1 GLU 118 H -0.05 -0.01 -0.63 -0.55 8.60 7.36 1rpnD1 GLU 118 HA 0.01 0.15 0.70 -0.75 4.29 4.40 1rpnD1 GLU 118 HB2 -0.04 0.00 0.01 -0.04 2.09 2.02 1rpnD1 GLU 118 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.99 1rpnD1 GLU 118 HG2 -0.04 -0.04 -0.04 -0.04 2.34 2.18 1rpnD1 GLU 118 HG3 -0.03 -0.03 0.00 -0.04 2.34 2.24 1rpnD1 THR 119 H -0.01 0.34 -0.05 -0.55 8.28 8.01 1rpnD1 THR 119 HA -0.00 0.10 0.52 -0.75 4.39 4.26 1rpnD1 THR 119 HB 0.03 0.19 -0.18 -0.04 4.32 4.33 1rpnD1 THR 119 HG23 0.02 0.06 0.12 -0.04 1.22 1.39 1rpnD1 ARG 120 H -0.04 0.81 0.46 -0.55 8.46 9.14 1rpnD1 ARG 120 HA 0.06 0.24 0.82 -0.75 4.34 4.71 1rpnD1 ARG 120 HB2 -0.17 -0.11 0.27 -0.04 1.90 1.85 1rpnD1 ARG 120 HB3 -0.23 -0.05 0.14 -0.04 1.80 1.62 1rpnD1 ARG 120 HG2 -0.43 -0.00 0.11 -0.04 1.67 1.31 1rpnD1 ARG 120 HG3 -0.19 0.08 0.25 -0.04 1.67 1.77 1rpnD1 ARG 120 HD2 -0.30 -0.03 0.12 -0.04 3.22 2.97 1rpnD1 ARG 120 HD3 -0.92 0.05 0.09 -0.04 3.22 2.39 1rpnD1 PHE 121 H 0.22 0.85 0.48 -0.55 8.34 9.34 1rpnD1 PHE 121 HA -0.09 0.23 1.14 -0.75 4.62 5.15 1rpnD1 PHE 121 HB2 -0.01 0.09 -0.14 -0.04 3.15 3.04 1rpnD1 PHE 121 HB3 -0.00 -0.01 0.11 -0.04 3.06 3.12 1rpnD1 PHE 121 HD2 -0.05 -0.01 -0.15 -0.04 7.28 7.04 1rpnD1 PHE 121 HE2 -0.07 -0.09 -0.12 -0.04 7.38 7.07 1rpnD1 PHE 121 HZ -0.07 -0.10 -0.01 -0.04 7.32 7.11 1rpnD1 TYR 122 H -0.67 0.65 0.45 -0.55 8.29 8.16 1rpnD1 TYR 122 HA -0.31 0.27 1.06 -0.75 4.56 4.83 1rpnD1 TYR 122 HB2 -0.33 0.13 -0.03 -0.04 3.06 2.79 1rpnD1 TYR 122 HB3 -0.37 -0.10 0.23 -0.04 2.98 2.69 1rpnD1 TYR 122 HD2 -0.04 -0.02 -0.18 -0.04 7.15 6.87 1rpnD1 TYR 122 HE2 -0.03 -0.06 -0.14 -0.04 6.85 6.59 1rpnD1 GLN 123 H -0.82 0.74 0.43 -0.55 8.47 8.27 1rpnD1 GLN 123 HA -0.51 0.13 1.01 -0.75 4.36 4.23 1rpnD1 GLN 123 HB2 0.00 0.05 -0.01 -0.04 2.15 2.16 1rpnD1 GLN 123 HB3 -0.28 -0.00 0.16 -0.04 2.02 1.85 1rpnD1 GLN 123 HG2 -0.08 0.16 -0.27 -0.04 2.40 2.17 1rpnD1 GLN 123 HG3 -0.19 -0.14 -0.44 -0.04 2.39 1.58 1rpnD1 GLN 123 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1rpnD1 GLN 123 HE22 -0.08 -0.06 -0.21 -0.04 7.69 7.30 1rpnD1 ALA 124 H -0.15 0.48 0.20 -0.55 8.40 8.38 1rpnD1 ALA 124 HA -0.02 0.05 0.64 -0.75 4.34 4.26 1rpnD1 ALA 124 HB3 0.14 -0.02 0.18 -0.04 1.41 1.66 1rpnD1 SER 125 H -0.19 0.44 0.30 -0.55 8.46 8.46 1rpnD1 SER 125 HA -0.14 0.08 0.60 -0.75 4.49 4.27 1rpnD1 SER 125 HB2 -0.11 0.12 -0.36 -0.04 3.95 3.55 1rpnD1 SER 125 HB3 -0.24 -0.13 0.01 -0.04 3.93 3.54 1rpnD1 THR 126 H -0.25 0.19 0.17 -0.55 8.28 7.84 1rpnD1 THR 126 HA -0.04 0.43 1.03 -0.75 4.39 5.06 1rpnD1 THR 126 HB 0.07 0.20 -0.18 -0.04 4.32 4.38 1rpnD1 THR 126 HG23 -0.22 -0.03 -0.02 -0.04 1.22 0.91 1rpnD1 SER 127 H -0.20 0.57 0.18 -0.55 8.46 8.45 1rpnD1 SER 127 HA -0.37 0.15 0.31 -0.75 4.49 3.83 1rpnD1 SER 127 HB2 -1.03 0.01 0.06 -0.04 3.95 2.95 1rpnD1 SER 127 HB3 -2.39 0.07 -0.04 -0.04 3.93 1.53 1rpnD1 GLU 128 H -0.08 0.08 -0.42 -0.55 8.60 7.64 1rpnD1 GLU 128 HA 0.03 0.10 0.41 -0.75 4.29 4.07 1rpnD1 GLU 128 HB2 0.07 0.06 -0.01 -0.04 2.09 2.16 1rpnD1 GLU 128 HB3 0.09 -0.08 -0.00 -0.04 1.99 1.96 1rpnD1 GLU 128 HG2 0.16 -0.00 0.03 -0.04 2.34 2.50 1rpnD1 GLU 128 HG3 0.32 -0.02 0.00 -0.04 2.34 2.60 1rpnD1 MET 129 H -0.28 0.49 -0.38 -0.55 8.47 7.75 1rpnD1 MET 129 HA -0.19 0.01 0.31 -0.75 4.52 3.90 1rpnD1 MET 129 HB2 -0.78 0.10 0.01 -0.04 2.15 1.44 1rpnD1 MET 129 HB3 -0.87 0.03 0.03 -0.04 2.03 1.19 1rpnD1 MET 129 HG2 -0.41 0.08 -0.00 -0.04 2.63 2.26 1rpnD1 MET 129 HG3 -0.41 -0.06 0.10 -0.04 2.56 2.15 1rpnD1 MET 129 HE3 -1.27 0.05 -0.06 -0.04 2.10 0.77 1rpnD1 PHE 130 H -0.10 0.38 -0.51 -0.55 8.34 7.57 1rpnD1 PHE 130 HA 0.24 0.12 0.46 -0.75 4.62 4.68 1rpnD1 PHE 130 HB2 0.02 0.11 0.06 -0.04 3.15 3.30 1rpnD1 PHE 130 HB3 0.10 -0.03 -0.04 -0.04 3.06 3.05 1rpnD1 PHE 130 HD2 -0.07 0.05 -0.11 -0.04 7.28 7.11 1rpnD1 PHE 130 HE2 -0.02 0.16 -0.15 -0.04 7.38 7.33 1rpnD1 PHE 130 HZ 0.12 0.01 -0.28 -0.04 7.32 7.12 1rpnD1 GLY 131 H 0.13 0.11 -0.36 -0.55 8.43 7.76 1rpnD1 GLY 131 HA2 0.12 -0.19 0.34 -0.51 4.01 3.77 1rpnD1 GLY 131 HA3 0.18 0.20 0.33 -0.51 4.01 4.21 1rpnD1 LEU 132 H 0.13 0.45 0.16 -0.55 8.37 8.55 1rpnD1 LEU 132 HA -0.06 -0.10 0.61 -0.75 4.35 4.04 1rpnD1 LEU 132 HB2 -0.33 -0.05 0.14 -0.04 1.64 1.36 1rpnD1 LEU 132 HB3 -1.10 0.06 0.22 -0.04 1.64 0.78 1rpnD1 LEU 132 HG -0.31 0.10 -0.05 -0.04 1.64 1.34 1rpnD1 LEU 132 HD13 -0.11 -0.03 0.06 -0.04 0.93 0.81 1rpnD1 LEU 132 HD23 -0.66 -0.01 0.02 -0.04 0.89 0.21 1rpnD1 ILE 133 H 0.03 0.19 0.17 -0.55 8.25 8.10 1rpnD1 ILE 133 HA 0.12 0.07 0.25 -0.75 4.18 3.86 1rpnD1 ILE 133 HB 0.00 0.09 0.03 -0.04 1.89 1.97 1rpnD1 ILE 133 HG12 0.02 -0.00 0.02 -0.04 1.49 1.49 1rpnD1 ILE 133 HG13 0.00 -0.10 0.13 -0.04 1.21 1.21 1rpnD1 ILE 133 HG23 0.09 -0.00 0.09 -0.04 0.93 1.06 1rpnD1 ILE 133 HD13 -0.01 0.03 -0.27 -0.04 0.88 0.59 1rpnD1 GLN 134 H 0.07 0.17 0.14 -0.55 8.47 8.30 1rpnD1 GLN 134 HA 0.02 0.16 0.73 -0.75 4.36 4.51 1rpnD1 GLN 134 HB2 0.07 0.04 0.10 -0.04 2.15 2.32 1rpnD1 GLN 134 HB3 0.06 -0.07 0.19 -0.04 2.02 2.16 1rpnD1 GLN 134 HG2 0.19 0.16 -0.07 -0.04 2.40 2.64 1rpnD1 GLN 134 HG3 0.19 -0.03 -0.09 -0.04 2.39 2.42 1rpnD1 GLN 134 HE21 -0.11 -0.16 -0.07 -0.04 6.97 6.59 1rpnD1 GLN 134 HE22 -0.08 0.76 -0.12 -0.04 7.69 8.21 1rpnD1 ALA 135 H -0.02 0.23 -0.28 -0.55 8.40 7.77 1rpnD1 ALA 135 HA -0.02 0.11 0.47 -0.75 4.34 4.14 1rpnD1 ALA 135 HB3 -0.07 0.02 -0.10 -0.04 1.41 1.23 1rpnD1 GLU 136 H -0.03 0.17 0.06 -0.55 8.60 8.25 1rpnD1 GLU 136 HA -0.02 0.07 0.32 -0.75 4.29 3.91 1rpnD1 GLU 136 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 1rpnD1 GLU 136 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 1rpnD1 GLU 136 HG2 -0.02 -0.00 -0.19 -0.04 2.34 2.09 1rpnD1 GLU 136 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.29 1rpnD1 ARG 137 H -0.06 0.12 -0.21 -0.55 8.46 7.76 1rpnD1 ARG 137 HA -0.09 0.32 0.81 -0.75 4.34 4.64 1rpnD1 ARG 137 HB2 -0.06 -0.05 0.04 -0.04 1.90 1.79 1rpnD1 ARG 137 HB3 -0.09 -0.01 -0.18 -0.04 1.80 1.48 1rpnD1 ARG 137 HG2 -0.06 0.05 -0.15 -0.04 1.67 1.47 1rpnD1 ARG 137 HG3 -0.04 -0.08 -0.31 -0.04 1.67 1.20 1rpnD1 ARG 137 HD2 -0.04 -0.02 -0.05 -0.04 3.22 3.07 1rpnD1 ARG 137 HD3 -0.05 0.00 -0.07 -0.04 3.22 3.06 1rpnD1 GLN 138 H -0.15 0.56 0.19 -0.55 8.47 8.52 1rpnD1 GLN 138 HA -0.31 0.12 0.70 -0.75 4.36 4.11 1rpnD1 GLN 138 HB2 -0.31 -0.16 0.05 -0.04 2.15 1.69 1rpnD1 GLN 138 HB3 -1.88 0.12 -0.01 -0.04 2.02 0.21 1rpnD1 GLN 138 HG2 -0.40 0.01 -0.02 -0.04 2.40 1.95 1rpnD1 GLN 138 HG3 -0.27 0.07 -0.10 -0.04 2.39 2.05 1rpnD1 GLN 138 HE21 -0.01 0.07 -0.04 -0.04 6.97 6.95 1rpnD1 GLN 138 HE22 -0.07 0.48 -0.34 -0.04 7.69 7.72 1rpnD1 ASP 139 H -0.19 0.18 0.22 -0.55 8.40 8.06 1rpnD1 ASP 139 HA -0.00 0.20 0.91 -0.75 4.63 4.98 1rpnD1 ASP 139 HB2 -0.00 -0.10 0.28 -0.04 2.71 2.84 1rpnD1 ASP 139 HB3 -0.05 0.08 0.05 -0.04 2.70 2.74 1rpnD1 GLU 140 H 0.04 0.14 0.19 -0.55 8.60 8.43 1rpnD1 GLU 140 HA 0.13 0.09 0.31 -0.75 4.29 4.07 1rpnD1 GLU 140 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.14 1rpnD1 GLU 140 HB3 -0.02 0.11 0.04 -0.04 1.99 2.08 1rpnD1 GLU 140 HG2 -0.11 0.35 0.09 -0.04 2.34 2.63 1rpnD1 GLU 140 HG3 0.03 -0.07 -0.07 -0.04 2.34 2.19 1rpnD1 ASN 141 H -0.01 -0.04 -0.31 -0.55 8.53 7.62 1rpnD1 ASN 141 HA -0.03 0.25 0.71 -0.75 4.76 4.94 1rpnD1 ASN 141 HB2 -0.02 -0.05 -0.01 -0.04 2.88 2.76 1rpnD1 ASN 141 HB3 -0.01 0.06 0.11 -0.04 2.79 2.90 1rpnD1 ASN 141 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1rpnD1 ASN 141 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.67 1rpnD1 THR 142 H -0.03 0.30 -0.30 -0.55 8.28 7.69 1rpnD1 THR 142 HA -0.05 0.13 0.49 -0.75 4.39 4.21 1rpnD1 THR 142 HB -0.29 0.06 0.09 -0.04 4.32 4.14 1rpnD1 THR 142 HG23 -0.09 0.08 -0.15 -0.04 1.22 1.01 1rpnD1 PRO 143 HA -0.10 -0.01 0.42 -0.51 4.44 4.24 1rpnD1 PRO 143 HB2 0.09 0.01 0.06 -0.04 2.28 2.41 1rpnD1 PRO 143 HB3 0.06 0.03 0.10 -0.04 2.02 2.16 1rpnD1 PRO 143 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1rpnD1 PRO 143 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1rpnD1 PRO 143 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 1rpnD1 PRO 143 HD3 -0.01 0.24 0.34 -0.04 3.65 4.17 1rpnD1 PHE 144 H -0.01 0.05 0.16 -0.55 8.34 7.98 1rpnD1 PHE 144 HA 0.16 0.03 0.46 -0.75 4.62 4.52 1rpnD1 PHE 144 HB2 0.12 -0.05 0.08 -0.04 3.15 3.26 1rpnD1 PHE 144 HB3 -0.02 0.09 0.05 -0.04 3.06 3.14 1rpnD1 PHE 144 HD2 -0.13 -0.03 -0.20 -0.04 7.28 6.87 1rpnD1 PHE 144 HE2 -0.75 -0.05 -0.09 -0.04 7.38 6.45 1rpnD1 PHE 144 HZ -0.79 -0.03 -0.07 -0.04 7.32 6.40 1rpnD1 TYR 145 H 0.34 0.43 0.04 -0.55 8.29 8.55 1rpnD1 TYR 145 HA 0.12 0.08 0.56 -0.75 4.56 4.55 1rpnD1 TYR 145 HB2 0.12 0.08 -0.31 -0.04 3.06 2.91 1rpnD1 TYR 145 HB3 0.12 0.08 0.06 -0.04 2.98 3.20 1rpnD1 TYR 145 HD2 0.08 -0.01 -0.15 -0.04 7.15 7.03 1rpnD1 TYR 145 HE2 0.06 -0.03 -0.01 -0.04 6.85 6.83 1rpnD1 PRO 146 HA 0.08 0.08 0.43 -0.51 4.44 4.52 1rpnD1 PRO 146 HB2 -0.02 -0.13 -0.17 -0.04 2.28 1.92 1rpnD1 PRO 146 HB3 -0.05 0.05 -0.24 -0.04 2.02 1.74 1rpnD1 PRO 146 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.00 1rpnD1 PRO 146 HG3 -0.02 0.04 -0.04 -0.04 2.03 1.98 1rpnD1 PRO 146 HD2 -0.01 0.18 0.01 -0.04 3.68 3.82 1rpnD1 PRO 146 HD3 0.08 0.14 -0.02 -0.04 3.65 3.81 1rpnD1 ARG 147 H 0.10 0.02 0.18 -0.55 8.46 8.21 1rpnD1 ARG 147 HA 0.22 0.28 0.82 -0.75 4.34 4.91 1rpnD1 ARG 147 HB2 0.18 -0.12 -0.02 -0.04 1.90 1.89 1rpnD1 ARG 147 HB3 0.24 0.08 -0.04 -0.04 1.80 2.03 1rpnD1 ARG 147 HG2 0.25 0.14 -0.34 -0.04 1.67 1.68 1rpnD1 ARG 147 HG3 0.13 -0.04 -0.15 -0.04 1.67 1.57 1rpnD1 ARG 147 HD2 0.26 0.03 0.01 -0.04 3.22 3.47 1rpnD1 ARG 147 HD3 0.13 0.03 -0.02 -0.04 3.22 3.32 1rpnD1 SER 148 H -0.01 0.13 0.08 -0.55 8.46 8.12 1rpnD1 SER 148 HA -0.30 0.31 0.55 -0.75 4.49 4.29 1rpnD1 SER 148 HB2 -1.40 0.07 0.18 -0.04 3.95 2.76 1rpnD1 SER 148 HB3 -0.33 0.25 -0.12 -0.04 3.93 3.70 1rpnD1 PRO 149 HA -0.15 0.13 0.45 -0.51 4.44 4.35 1rpnD1 PRO 149 HB2 -0.27 0.06 0.04 -0.04 2.28 2.07 1rpnD1 PRO 149 HB3 -0.14 0.07 0.17 -0.04 2.02 2.08 1rpnD1 PRO 149 HG2 -0.32 0.19 -0.02 -0.04 2.03 1.85 1rpnD1 PRO 149 HG3 -0.16 0.09 0.03 -0.04 2.03 1.95 1rpnD1 PRO 149 HD2 -1.54 0.02 0.02 -0.04 3.68 2.14 1rpnD1 PRO 149 HD3 -0.92 0.22 0.11 -0.04 3.65 3.02 1rpnD1 TYR 150 H -0.28 0.07 -0.36 -0.55 8.29 7.17 1rpnD1 TYR 150 HA -0.14 0.17 0.45 -0.75 4.56 4.28 1rpnD1 TYR 150 HB2 -0.20 0.07 -0.02 -0.04 3.06 2.86 1rpnD1 TYR 150 HB3 -0.26 -0.10 0.05 -0.04 2.98 2.63 1rpnD1 TYR 150 HD2 -0.06 0.04 -0.08 -0.04 7.15 7.01 1rpnD1 TYR 150 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.73 1rpnD1 GLY 151 H -0.09 0.03 -0.14 -0.55 8.43 7.68 1rpnD1 GLY 151 HA2 -0.32 0.01 0.26 -0.51 4.01 3.46 1rpnD1 GLY 151 HA3 -0.10 0.01 0.22 -0.51 4.01 3.63 1rpnD1 VAL 152 H -0.13 0.57 -0.18 -0.55 8.24 7.95 1rpnD1 VAL 152 HA -0.07 0.10 0.40 -0.75 4.13 3.81 1rpnD1 VAL 152 HB -0.08 0.00 0.07 -0.04 2.12 2.07 1rpnD1 VAL 152 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.81 1rpnD1 VAL 152 HG23 -0.04 0.05 -0.10 -0.04 0.95 0.82 1rpnD1 ALA 153 H -0.15 0.48 -0.26 -0.55 8.40 7.92 1rpnD1 ALA 153 HA -0.07 0.03 0.44 -0.75 4.34 3.99 1rpnD1 ALA 153 HB3 -0.12 0.01 0.02 -0.04 1.41 1.28 1rpnD1 LYS 154 H -0.34 0.62 -0.16 -0.55 8.42 7.98 1rpnD1 LYS 154 HA -0.18 0.18 0.44 -0.75 4.32 4.01 1rpnD1 LYS 154 HB2 -0.51 0.03 0.13 -0.04 1.87 1.48 1rpnD1 LYS 154 HB3 -0.34 -0.11 0.05 -0.04 1.79 1.34 1rpnD1 LYS 154 HG2 -0.76 0.03 0.03 -0.04 1.46 0.71 1rpnD1 LYS 154 HG3 -0.97 -0.14 -0.03 -0.04 1.46 0.28 1rpnD1 LYS 154 HD2 -0.17 0.03 0.10 -0.04 1.69 1.61 1rpnD1 LYS 154 HD3 -0.15 0.11 0.07 -0.04 1.68 1.66 1rpnD1 LYS 154 HE2 0.06 -0.11 -0.03 -0.04 2.99 2.87 1rpnD1 LYS 154 HE3 0.11 -0.11 -0.03 -0.04 2.99 2.92 1rpnD1 LEU 155 H -0.18 0.44 -0.32 -0.55 8.37 7.76 1rpnD1 LEU 155 HA -0.31 -0.02 0.44 -0.75 4.35 3.70 1rpnD1 LEU 155 HB2 -0.16 0.04 0.16 -0.04 1.64 1.64 1rpnD1 LEU 155 HB3 -0.01 0.17 0.17 -0.04 1.64 1.93 1rpnD1 LEU 155 HG 0.31 -0.00 -0.10 -0.04 1.64 1.80 1rpnD1 LEU 155 HD13 -0.27 -0.02 0.06 -0.04 0.93 0.66 1rpnD1 LEU 155 HD23 0.08 0.01 -0.02 -0.04 0.89 0.92 1rpnD1 TYR 156 H 0.10 0.44 -0.25 -0.55 8.29 8.03 1rpnD1 TYR 156 HA 0.09 0.03 0.42 -0.75 4.56 4.35 1rpnD1 TYR 156 HB2 -0.02 0.00 0.13 -0.04 3.06 3.13 1rpnD1 TYR 156 HB3 -0.05 0.23 0.24 -0.04 2.98 3.36 1rpnD1 TYR 156 HD2 -0.02 0.06 -0.17 -0.04 7.15 6.97 1rpnD1 TYR 156 HE2 -0.03 0.04 -0.14 -0.04 6.85 6.68 1rpnD1 GLY 157 H 0.11 0.49 -0.07 -0.55 8.43 8.42 1rpnD1 GLY 157 HA2 0.08 0.00 0.43 -0.51 4.01 4.02 1rpnD1 GLY 157 HA3 0.02 0.15 0.40 -0.51 4.01 4.07 1rpnD1 HIS 158 H -0.07 0.64 -0.19 -0.55 8.41 8.24 1rpnD1 HIS 158 HA -0.27 -0.02 0.42 -0.75 4.63 4.01 1rpnD1 HIS 158 HB2 -0.46 -0.09 0.09 -0.04 3.26 2.76 1rpnD1 HIS 158 HB3 -0.55 0.14 0.24 -0.04 3.20 2.99 1rpnD1 HIS 158 HD2 -2.26 0.04 -0.10 -0.04 6.97 4.60 1rpnD1 HIS 158 HE1 -0.27 -0.01 -0.04 -0.04 7.75 7.38 1rpnD1 TRP 159 H -0.01 0.70 0.02 -0.55 7.97 8.13 1rpnD1 TRP 159 HA -0.22 0.01 0.46 -0.75 4.62 4.11 1rpnD1 TRP 159 HB2 -0.14 0.12 0.17 -0.04 3.23 3.33 1rpnD1 TRP 159 HB3 -0.12 -0.03 0.02 -0.04 3.23 3.06 1rpnD1 TRP 159 HD1 -0.04 0.06 0.01 -0.04 7.22 7.21 1rpnD1 TRP 159 HE1 0.30 -0.03 0.01 -0.04 10.20 10.44 1rpnD1 TRP 159 HE3 -0.05 -0.04 0.06 -0.04 7.59 7.51 1rpnD1 TRP 159 HZ2 0.25 0.01 -0.00 -0.04 7.44 7.66 1rpnD1 TRP 159 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.11 1rpnD1 TRP 159 HH2 0.09 0.02 -0.01 -0.04 7.19 7.26 1rpnD1 ILE 160 H -0.18 0.74 -0.15 -0.55 8.25 8.11 1rpnD1 ILE 160 HA -0.04 0.04 0.47 -0.75 4.18 3.90 1rpnD1 ILE 160 HB -0.71 0.07 0.05 -0.04 1.89 1.26 1rpnD1 ILE 160 HG12 -0.05 -0.06 -0.04 -0.04 1.49 1.30 1rpnD1 ILE 160 HG13 0.00 -0.00 -0.02 -0.04 1.21 1.15 1rpnD1 ILE 160 HG23 -0.12 0.02 -0.14 -0.04 0.93 0.66 1rpnD1 ILE 160 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 1rpnD1 THR 161 H -0.13 0.39 -0.38 -0.55 8.28 7.61 1rpnD1 THR 161 HA -0.03 0.03 0.34 -0.75 4.39 3.97 1rpnD1 THR 161 HB -0.21 0.14 0.11 -0.04 4.32 4.32 1rpnD1 THR 161 HG23 0.08 0.02 -0.44 -0.04 1.22 0.83 1rpnD1 VAL 162 H -0.27 0.53 -0.04 -0.55 8.24 7.91 1rpnD1 VAL 162 HA -0.12 0.08 0.37 -0.75 4.13 3.70 1rpnD1 VAL 162 HB -0.04 0.08 0.15 -0.04 2.12 2.27 1rpnD1 VAL 162 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.90 1rpnD1 VAL 162 HG23 -0.79 0.05 0.02 -0.04 0.95 0.19 1rpnD1 ASN 163 H 0.07 0.58 -0.31 -0.55 8.53 8.33 1rpnD1 ASN 163 HA 0.02 0.00 0.36 -0.75 4.76 4.39 1rpnD1 ASN 163 HB2 0.08 0.08 0.13 -0.04 2.88 3.12 1rpnD1 ASN 163 HB3 0.12 0.06 0.12 -0.04 2.79 3.05 1rpnD1 ASN 163 HD21 -0.11 -0.02 -0.05 -0.04 7.03 6.81 1rpnD1 ASN 163 HD22 0.02 0.01 -0.07 -0.04 7.74 7.66 1rpnD1 TYR 164 H 0.29 0.58 -0.17 -0.55 8.29 8.43 1rpnD1 TYR 164 HA 0.12 0.00 0.51 -0.75 4.56 4.44 1rpnD1 TYR 164 HB2 -0.00 0.11 0.15 -0.04 3.06 3.28 1rpnD1 TYR 164 HB3 0.10 0.01 -0.04 -0.04 2.98 3.00 1rpnD1 TYR 164 HD2 0.02 0.15 -0.00 -0.04 7.15 7.28 1rpnD1 TYR 164 HE2 -0.03 -0.02 -0.12 -0.04 6.85 6.64 1rpnD1 ARG 165 H 0.09 0.52 -0.20 -0.55 8.46 8.31 1rpnD1 ARG 165 HA 0.06 0.22 0.54 -0.75 4.34 4.41 1rpnD1 ARG 165 HB2 0.01 0.06 0.22 -0.04 1.90 2.14 1rpnD1 ARG 165 HB3 -0.01 0.07 0.26 -0.04 1.80 2.08 1rpnD1 ARG 165 HG2 -0.04 -0.07 -0.24 -0.04 1.67 1.29 1rpnD1 ARG 165 HG3 -0.04 0.12 0.06 -0.04 1.67 1.77 1rpnD1 ARG 165 HD2 -0.09 0.06 -0.11 -0.04 3.22 3.03 1rpnD1 ARG 165 HD3 -0.07 0.28 0.02 -0.04 3.22 3.40 1rpnD1 GLU 166 H -0.03 0.59 -0.01 -0.55 8.60 8.60 1rpnD1 GLU 166 HA -0.06 0.08 0.47 -0.75 4.29 4.02 1rpnD1 GLU 166 HB2 -0.05 0.02 0.10 -0.04 2.09 2.12 1rpnD1 GLU 166 HB3 -0.05 -0.06 0.04 -0.04 1.99 1.88 1rpnD1 GLU 166 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1rpnD1 GLU 166 HG3 -0.01 0.16 0.09 -0.04 2.34 2.53 1rpnD1 SER 167 H -0.23 0.55 -0.14 -0.55 8.46 8.09 1rpnD1 SER 167 HA -0.38 0.06 0.66 -0.75 4.49 4.07 1rpnD1 SER 167 HB2 -1.00 0.01 0.16 -0.04 3.95 3.09 1rpnD1 SER 167 HB3 -1.40 -0.08 0.01 -0.04 3.93 2.43 1rpnD1 PHE 168 H -0.18 0.52 0.01 -0.55 8.34 8.13 1rpnD1 PHE 168 HA -0.05 0.20 0.97 -0.75 4.62 4.99 1rpnD1 PHE 168 HB2 -0.04 0.03 0.09 -0.04 3.15 3.20 1rpnD1 PHE 168 HB3 -0.04 0.01 0.16 -0.04 3.06 3.15 1rpnD1 PHE 168 HD2 -0.22 0.04 0.02 -0.04 7.28 7.08 1rpnD1 PHE 168 HE2 -0.71 -0.05 -0.05 -0.04 7.38 6.53 1rpnD1 PHE 168 HZ -0.26 -0.06 -0.05 -0.04 7.32 6.91 1rpnD1 GLY 169 H -0.02 0.28 -0.11 -0.55 8.43 8.04 1rpnD1 GLY 169 HA2 0.01 0.08 0.39 -0.51 4.01 3.98 1rpnD1 GLY 169 HA3 0.03 -0.02 0.45 -0.51 4.01 3.95 1rpnD1 LEU 170 H 0.13 0.11 -0.20 -0.55 8.37 7.87 1rpnD1 LEU 170 HA 0.10 0.23 0.44 -0.75 4.35 4.37 1rpnD1 LEU 170 HB2 0.17 -0.15 -0.25 -0.04 1.64 1.37 1rpnD1 LEU 170 HB3 0.12 0.05 -0.17 -0.04 1.64 1.59 1rpnD1 LEU 170 HG 0.28 -0.02 -0.05 -0.04 1.64 1.80 1rpnD1 LEU 170 HD13 0.19 -0.04 -0.07 -0.04 0.93 0.96 1rpnD1 LEU 170 HD23 0.07 0.06 -0.03 -0.04 0.89 0.94 1rpnD1 HIS 171 H 0.17 0.35 0.12 -0.55 8.41 8.50 1rpnD1 HIS 171 HA 0.03 0.00 0.58 -0.75 4.63 4.49 1rpnD1 HIS 171 HB2 0.02 0.10 0.18 -0.04 3.26 3.52 1rpnD1 HIS 171 HB3 0.03 0.01 0.25 -0.04 3.20 3.45 1rpnD1 HIS 171 HD2 0.00 0.09 0.08 -0.04 6.97 7.09 1rpnD1 HIS 171 HE1 -0.02 0.03 -0.14 -0.04 7.75 7.58 1rpnD1 ALA 172 H 0.03 0.49 0.14 -0.55 8.40 8.51 1rpnD1 ALA 172 HA 0.25 0.19 0.96 -0.75 4.34 5.00 1rpnD1 ALA 172 HB3 0.17 -0.02 -0.10 -0.04 1.41 1.41 1rpnD1 SER 173 H 0.05 0.76 0.31 -0.55 8.46 9.04 1rpnD1 SER 173 HA -0.04 0.13 0.89 -0.75 4.49 4.72 1rpnD1 SER 173 HB2 0.09 -0.04 0.07 -0.04 3.95 4.02 1rpnD1 SER 173 HB3 0.11 0.25 0.14 -0.04 3.93 4.39 1rpnD1 SER 174 H -0.10 0.22 0.07 -0.55 8.46 8.10 1rpnD1 SER 174 HA -0.32 0.15 1.06 -0.75 4.49 4.63 1rpnD1 SER 174 HB2 -0.31 0.10 0.03 -0.04 3.95 3.73 1rpnD1 SER 174 HB3 -0.18 -0.02 0.15 -0.04 3.93 3.83 1rpnD1 GLY 175 H -0.58 0.62 0.33 -0.55 8.43 8.26 1rpnD1 GLY 175 HA2 0.09 0.13 0.83 -0.51 4.01 4.55 1rpnD1 GLY 175 HA3 0.17 0.01 0.35 -0.51 4.01 4.03 1rpnD1 ILE 176 H 0.07 0.77 0.16 -0.55 8.25 8.70 1rpnD1 ILE 176 HA -0.05 0.03 0.36 -0.75 4.18 3.77 1rpnD1 ILE 176 HB 0.19 -0.08 -0.02 -0.04 1.89 1.93 1rpnD1 ILE 176 HG12 -0.22 -0.02 -0.22 -0.04 1.49 0.98 1rpnD1 ILE 176 HG13 0.01 0.10 -0.25 -0.04 1.21 1.03 1rpnD1 ILE 176 HG23 -0.02 -0.01 -0.34 -0.04 0.93 0.52 1rpnD1 ILE 176 HD13 0.05 0.00 -0.17 -0.04 0.88 0.72 1rpnD1 LEU 177 H 0.08 0.61 -0.11 -0.55 8.37 8.40 1rpnD1 LEU 177 HA 0.19 0.15 0.83 -0.75 4.35 4.76 1rpnD1 LEU 177 HB2 0.23 0.11 0.11 -0.04 1.64 2.06 1rpnD1 LEU 177 HB3 0.34 0.08 -0.01 -0.04 1.64 2.00 1rpnD1 LEU 177 HG -0.20 -0.03 -0.04 -0.04 1.64 1.33 1rpnD1 LEU 177 HD13 0.04 0.03 -0.31 -0.04 0.93 0.64 1rpnD1 LEU 177 HD23 -0.16 0.00 -0.10 -0.04 0.89 0.59 1rpnD1 PHE 178 H 0.60 0.65 0.38 -0.55 8.34 9.42 1rpnD1 PHE 178 HA 0.18 -0.07 0.75 -0.75 4.62 4.72 1rpnD1 PHE 178 HB2 0.25 0.02 0.26 -0.04 3.15 3.63 1rpnD1 PHE 178 HB3 0.14 0.08 0.25 -0.04 3.06 3.48 1rpnD1 PHE 178 HD2 0.10 0.09 -0.04 -0.04 7.28 7.38 1rpnD1 PHE 178 HE2 0.17 0.01 -0.16 -0.04 7.38 7.35 1rpnD1 PHE 178 HZ -0.13 0.11 -0.10 -0.04 7.32 7.16 1rpnD1 ASN 179 H 0.17 0.05 0.22 -0.55 8.53 8.42 1rpnD1 ASN 179 HA 0.07 -0.00 0.40 -0.75 4.76 4.48 1rpnD1 ASN 179 HB2 -0.09 0.17 0.13 -0.04 2.88 3.05 1rpnD1 ASN 179 HB3 0.32 -0.05 0.00 -0.04 2.79 3.02 1rpnD1 ASN 179 HD21 0.12 0.01 0.05 -0.04 7.03 7.17 1rpnD1 ASN 179 HD22 0.29 -0.04 0.03 -0.04 7.74 7.98 1rpnD1 HIS 180 H -0.31 0.22 0.25 -0.55 8.41 8.02 1rpnD1 HIS 180 HA -0.13 0.18 0.89 -0.75 4.63 4.81 1rpnD1 HIS 180 HB2 -0.51 -0.08 -0.34 -0.04 3.26 2.28 1rpnD1 HIS 180 HB3 -1.25 0.03 -0.22 -0.04 3.20 1.72 1rpnD1 HIS 180 HD2 -0.15 -0.09 -0.06 -0.04 6.97 6.63 1rpnD1 HIS 180 HE1 0.11 0.08 -0.06 -0.04 7.75 7.84 1rpnD1 GLU 181 H 0.04 0.72 0.34 -0.55 8.60 9.16 1rpnD1 GLU 181 HA -0.06 0.15 0.94 -0.75 4.29 4.57 1rpnD1 GLU 181 HB2 -0.04 0.09 -0.03 -0.04 2.09 2.06 1rpnD1 GLU 181 HB3 -0.05 -0.03 0.13 -0.04 1.99 2.00 1rpnD1 GLU 181 HG2 0.10 0.08 -0.11 -0.04 2.34 2.37 1rpnD1 GLU 181 HG3 -0.32 0.02 -0.09 -0.04 2.34 1.91 1rpnD1 SER 182 H 0.05 0.40 0.28 -0.55 8.46 8.64 1rpnD1 SER 182 HA 0.24 0.17 0.41 -0.75 4.49 4.56 1rpnD1 SER 182 HB2 0.48 0.17 0.19 -0.04 3.95 4.74 1rpnD1 SER 182 HB3 0.03 0.07 -0.02 -0.04 3.93 3.97 1rpnD1 PRO 183 HA 0.09 0.14 0.50 -0.51 4.44 4.66 1rpnD1 PRO 183 HB2 0.15 0.06 -0.01 -0.04 2.28 2.44 1rpnD1 PRO 183 HB3 0.09 0.12 0.12 -0.04 2.02 2.31 1rpnD1 PRO 183 HG2 0.09 0.13 0.00 -0.04 2.03 2.21 1rpnD1 PRO 183 HG3 0.03 0.09 -0.24 -0.04 2.03 1.86 1rpnD1 PRO 183 HD2 0.38 0.14 0.17 -0.04 3.68 4.32 1rpnD1 PRO 183 HD3 0.17 0.07 0.14 -0.04 3.65 3.99 1rpnD1 LEU 184 H 0.22 -0.07 -0.51 -0.55 8.37 7.47 1rpnD1 LEU 184 HA 0.27 0.29 0.69 -0.75 4.35 4.84 1rpnD1 LEU 184 HB2 0.03 -0.10 -0.07 -0.04 1.64 1.46 1rpnD1 LEU 184 HB3 -0.34 0.00 0.05 -0.04 1.64 1.31 1rpnD1 LEU 184 HG -0.02 -0.07 -0.10 -0.04 1.64 1.41 1rpnD1 LEU 184 HD13 -0.69 0.02 -0.06 -0.04 0.93 0.17 1rpnD1 LEU 184 HD23 -0.27 0.04 -0.17 -0.04 0.89 0.45 1rpnD1 ARG 185 H 0.13 0.35 -0.34 -0.55 8.46 8.05 1rpnD1 ARG 185 HA 0.02 -0.08 0.44 -0.75 4.34 3.97 1rpnD1 ARG 185 HB2 0.01 -0.26 0.26 -0.04 1.90 1.87 1rpnD1 ARG 185 HB3 0.05 0.18 0.14 -0.04 1.80 2.13 1rpnD1 ARG 185 HG2 0.00 -0.14 0.05 -0.04 1.67 1.54 1rpnD1 ARG 185 HG3 0.12 0.23 -0.13 -0.04 1.67 1.86 1rpnD1 ARG 185 HD2 -0.32 -0.10 0.16 -0.04 3.22 2.92 1rpnD1 ARG 185 HD3 -0.21 0.03 0.19 -0.04 3.22 3.19 1rpnD1 GLY 186 H 0.13 -0.01 0.23 -0.55 8.43 8.23 1rpnD1 GLY 186 HA2 0.22 0.17 0.42 -0.51 4.01 4.31 1rpnD1 GLY 186 HA3 0.31 -0.07 0.39 -0.51 4.01 4.14 1rpnD1 ILE 187 H 0.05 0.20 0.16 -0.55 8.25 8.11 1rpnD1 ILE 187 HA -0.02 0.12 0.24 -0.75 4.18 3.77 1rpnD1 ILE 187 HB -0.06 0.08 0.09 -0.04 1.89 1.96 1rpnD1 ILE 187 HG12 -0.08 0.05 -0.03 -0.04 1.49 1.39 1rpnD1 ILE 187 HG13 -0.09 -0.02 -0.06 -0.04 1.21 1.01 1rpnD1 ILE 187 HG23 -0.08 -0.01 -0.05 -0.04 0.93 0.74 1rpnD1 ILE 187 HD13 -0.07 0.02 -0.06 -0.04 0.88 0.72 1rpnD1 GLU 188 H -0.23 -0.05 -0.38 -0.55 8.60 7.40 1rpnD1 GLU 188 HA -0.45 0.17 0.36 -0.75 4.29 3.62 1rpnD1 GLU 188 HB2 -1.15 -0.10 0.01 -0.04 2.09 0.81 1rpnD1 GLU 188 HB3 -2.59 -0.05 -0.05 -0.04 1.99 -0.75 1rpnD1 GLU 188 HG2 -0.60 0.09 -0.00 -0.04 2.34 1.79 1rpnD1 GLU 188 HG3 -0.36 0.01 -0.00 -0.04 2.34 1.94 1rpnD1 PHE 189 H -0.09 0.27 -0.29 -0.55 8.34 7.68 1rpnD1 PHE 189 HA 0.09 0.06 0.58 -0.75 4.62 4.59 1rpnD1 PHE 189 HB2 -0.01 0.08 0.08 -0.04 3.15 3.26 1rpnD1 PHE 189 HB3 0.08 -0.07 0.08 -0.04 3.06 3.11 1rpnD1 PHE 189 HD2 0.05 0.06 0.08 -0.04 7.28 7.44 1rpnD1 PHE 189 HE2 0.03 0.03 0.07 -0.04 7.38 7.47 1rpnD1 PHE 189 HZ 0.04 -0.01 -0.33 -0.04 7.32 6.98 1rpnD1 VAL 190 H 0.25 0.12 0.18 -0.55 8.24 8.24 1rpnD1 VAL 190 HA 0.02 0.18 0.30 -0.75 4.13 3.88 1rpnD1 VAL 190 HB 0.19 0.03 0.17 -0.04 2.12 2.47 1rpnD1 VAL 190 HG13 0.34 -0.00 -0.02 -0.04 0.97 1.24 1rpnD1 VAL 190 HG23 0.06 0.03 0.00 -0.04 0.95 1.00 1rpnD1 THR 191 H 0.03 0.03 -0.19 -0.55 8.28 7.60 1rpnD1 THR 191 HA -0.28 0.12 0.37 -0.75 4.39 3.85 1rpnD1 THR 191 HB -0.33 0.07 -0.06 -0.04 4.32 3.97 1rpnD1 THR 191 HG23 -0.95 0.00 -0.03 -0.04 1.22 0.19 1rpnD1 ARG 192 H 0.01 0.06 -0.17 -0.55 8.46 7.81 1rpnD1 ARG 192 HA -0.05 0.05 0.35 -0.75 4.34 3.94 1rpnD1 ARG 192 HB2 0.05 -0.15 -0.10 -0.04 1.90 1.66 1rpnD1 ARG 192 HB3 0.06 0.20 -0.09 -0.04 1.80 1.93 1rpnD1 ARG 192 HG2 0.06 0.10 -0.46 -0.04 1.67 1.33 1rpnD1 ARG 192 HG3 -0.01 -0.04 -0.29 -0.04 1.67 1.28 1rpnD1 ARG 192 HD2 -0.01 -0.12 0.02 -0.04 3.22 3.07 1rpnD1 ARG 192 HD3 0.07 0.04 -0.07 -0.04 3.22 3.22 1rpnD1 LYS 193 H -0.03 0.57 -0.23 -0.55 8.42 8.18 1rpnD1 LYS 193 HA -0.08 0.07 0.42 -0.75 4.32 3.97 1rpnD1 LYS 193 HB2 -0.10 0.23 -0.05 -0.04 1.87 1.90 1rpnD1 LYS 193 HB3 -0.08 -0.07 0.00 -0.04 1.79 1.61 1rpnD1 LYS 193 HG2 -0.11 -0.04 -0.26 -0.04 1.46 1.00 1rpnD1 LYS 193 HG3 -0.12 -0.00 0.02 -0.04 1.46 1.32 1rpnD1 LYS 193 HD2 -0.23 0.03 -0.03 -0.04 1.69 1.41 1rpnD1 LYS 193 HD3 -0.23 -0.11 -0.03 -0.04 1.68 1.27 1rpnD1 LYS 193 HE2 -0.31 0.05 0.05 -0.04 2.99 2.73 1rpnD1 LYS 193 HE3 -0.29 -0.04 0.03 -0.04 2.99 2.64 1rpnD1 VAL 194 H -0.08 0.50 -0.25 -0.55 8.24 7.86 1rpnD1 VAL 194 HA -0.05 0.04 0.40 -0.75 4.13 3.76 1rpnD1 VAL 194 HB -0.12 0.08 0.21 -0.04 2.12 2.24 1rpnD1 VAL 194 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.71 1rpnD1 VAL 194 HG23 -0.02 0.02 0.01 -0.04 0.95 0.93 1rpnD1 THR 195 H -0.13 0.68 0.03 -0.55 8.28 8.31 1rpnD1 THR 195 HA -0.21 0.02 0.30 -0.75 4.39 3.74 1rpnD1 THR 195 HB -0.14 0.03 -0.24 -0.04 4.32 3.93 1rpnD1 THR 195 HG23 -0.16 0.02 0.01 -0.04 1.22 1.05 1rpnD1 ASP 196 H -0.10 0.58 -0.37 -0.55 8.40 7.96 1rpnD1 ASP 196 HA -0.10 0.03 0.45 -0.75 4.63 4.25 1rpnD1 ASP 196 HB2 -0.08 -0.03 0.09 -0.04 2.71 2.66 1rpnD1 ASP 196 HB3 -0.08 0.11 0.17 -0.04 2.70 2.85 1rpnD1 ALA 197 H -0.11 0.53 -0.14 -0.55 8.40 8.14 1rpnD1 ALA 197 HA -0.07 0.03 0.39 -0.75 4.34 3.93 1rpnD1 ALA 197 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1rpnD1 VAL 198 H -0.30 0.75 -0.11 -0.55 8.24 8.03 1rpnD1 VAL 198 HA -0.69 -0.01 0.28 -0.75 4.13 2.96 1rpnD1 VAL 198 HB -0.38 0.07 0.05 -0.04 2.12 1.82 1rpnD1 VAL 198 HG13 -0.38 0.04 -0.26 -0.04 0.97 0.33 1rpnD1 VAL 198 HG23 -1.41 -0.01 -0.17 -0.04 0.95 -0.68 1rpnD1 ALA 199 H -0.19 0.52 -0.26 -0.55 8.40 7.92 1rpnD1 ALA 199 HA -0.12 0.03 0.37 -0.75 4.34 3.87 1rpnD1 ALA 199 HB3 -0.10 0.04 -0.09 -0.04 1.41 1.22 1rpnD1 ARG 200 H -0.11 0.53 -0.20 -0.55 8.46 8.12 1rpnD1 ARG 200 HA -0.06 0.07 0.35 -0.75 4.34 3.94 1rpnD1 ARG 200 HB2 -0.06 0.03 -0.01 -0.04 1.90 1.82 1rpnD1 ARG 200 HB3 -0.05 -0.02 -0.13 -0.04 1.80 1.57 1rpnD1 ARG 200 HG2 -0.07 -0.06 -0.00 -0.04 1.67 1.50 1rpnD1 ARG 200 HG3 -0.08 0.73 0.15 -0.04 1.67 2.43 1rpnD1 ARG 200 HD2 -0.06 -0.09 -0.13 -0.04 3.22 2.89 1rpnD1 ARG 200 HD3 -0.04 -0.03 -0.08 -0.04 3.22 3.03 1rpnD1 ILE 201 H -0.15 0.61 -0.25 -0.55 8.25 7.92 1rpnD1 ILE 201 HA -0.09 0.24 0.52 -0.75 4.18 4.10 1rpnD1 ILE 201 HB -0.30 0.01 0.09 -0.04 1.89 1.65 1rpnD1 ILE 201 HG12 -0.04 0.03 -0.47 -0.04 1.49 0.98 1rpnD1 ILE 201 HG13 -0.07 0.10 -0.16 -0.04 1.21 1.05 1rpnD1 ILE 201 HG23 -0.87 -0.00 -0.22 -0.04 0.93 -0.21 1rpnD1 ILE 201 HD13 0.07 -0.06 -0.43 -0.04 0.88 0.42 1rpnD1 LYS 202 H -0.18 0.78 0.02 -0.55 8.42 8.48 1rpnD1 LYS 202 HA -0.09 -0.00 0.38 -0.75 4.32 3.85 1rpnD1 LYS 202 HB2 -0.12 -0.04 0.12 -0.04 1.87 1.79 1rpnD1 LYS 202 HB3 -0.09 0.06 0.13 -0.04 1.79 1.85 1rpnD1 LYS 202 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.34 1rpnD1 LYS 202 HG3 -0.04 -0.00 -0.14 -0.04 1.46 1.24 1rpnD1 LYS 202 HD2 -0.02 -0.04 0.13 -0.04 1.69 1.72 1rpnD1 LYS 202 HD3 -0.02 0.04 0.06 -0.04 1.68 1.73 1rpnD1 LYS 202 HE2 -0.01 -0.05 0.06 -0.04 2.99 2.95 1rpnD1 LYS 202 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.91 1rpnD1 LEU 203 H -0.07 0.36 -0.52 -0.55 8.37 7.59 1rpnD1 LEU 203 HA -0.03 0.11 0.63 -0.75 4.35 4.31 1rpnD1 LEU 203 HB2 -0.04 0.01 0.07 -0.04 1.64 1.63 1rpnD1 LEU 203 HB3 -0.03 -0.03 0.13 -0.04 1.64 1.68 1rpnD1 LEU 203 HG -0.05 0.12 0.05 -0.04 1.64 1.71 1rpnD1 LEU 203 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1rpnD1 LEU 203 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.75 1rpnD1 GLY 204 H -0.03 0.55 -0.61 -0.55 8.43 7.80 1rpnD1 GLY 204 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1rpnD1 GLY 204 HA3 0.01 -0.04 0.34 -0.51 4.01 3.80 1rpnD1 LYS 205 H -0.03 0.79 -0.12 -0.55 8.42 8.51 1rpnD1 LYS 205 HA -0.01 0.13 0.85 -0.75 4.32 4.54 1rpnD1 GLN 206 H -0.01 0.34 -0.08 -0.55 8.47 8.18 1rpnD1 GLN 206 HA 0.02 0.06 0.59 -0.75 4.36 4.28 1rpnD1 GLN 206 HB2 -0.01 0.06 -0.35 -0.04 2.15 1.80 1rpnD1 GLN 206 HB3 -0.02 -0.01 -0.36 -0.04 2.02 1.59 1rpnD1 GLN 206 HG2 0.05 -0.00 -0.08 -0.04 2.40 2.32 1rpnD1 GLN 206 HG3 0.03 -0.07 0.12 -0.04 2.39 2.43 1rpnD1 GLN 206 HE21 0.00 -0.15 0.07 -0.04 6.97 6.85 1rpnD1 GLN 206 HE22 0.05 0.65 0.17 -0.04 7.69 8.51 1rpnD1 GLN 207 H 0.07 0.07 0.12 -0.55 8.47 8.18 1rpnD1 GLN 207 HA 0.18 0.26 0.88 -0.75 4.36 4.92 1rpnD1 GLU 208 H 0.11 0.06 0.11 -0.55 8.60 8.34 1rpnD1 GLU 208 HA 0.30 0.21 0.78 -0.75 4.29 4.83 1rpnD1 GLU 208 HB2 0.12 0.13 0.08 -0.04 2.09 2.39 1rpnD1 GLU 208 HB3 0.12 0.09 -0.17 -0.04 1.99 1.98 1rpnD1 GLU 208 HG2 0.09 -0.10 -0.06 -0.04 2.34 2.23 1rpnD1 GLU 208 HG3 0.10 -0.06 -0.25 -0.04 2.34 2.09 1rpnD1 LEU 209 H 0.18 0.84 0.18 -0.55 8.37 9.03 1rpnD1 LEU 209 HA 0.09 0.14 0.85 -0.75 4.35 4.68 1rpnD1 LEU 209 HB2 0.26 0.05 -0.16 -0.04 1.64 1.75 1rpnD1 LEU 209 HB3 0.26 -0.03 -0.09 -0.04 1.64 1.74 1rpnD1 LEU 209 HG 0.10 -0.07 -0.43 -0.04 1.64 1.19 1rpnD1 LEU 209 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 1rpnD1 LEU 209 HD23 0.27 -0.02 -0.09 -0.04 0.89 1.01 1rpnD1 ARG 210 H 0.03 0.20 0.09 -0.55 8.46 8.23 1rpnD1 ARG 210 HA 0.12 0.37 1.06 -0.75 4.34 5.13 1rpnD1 ARG 210 HB2 0.16 -0.02 0.14 -0.04 1.90 2.14 1rpnD1 ARG 210 HB3 0.37 -0.03 -0.02 -0.04 1.80 2.08 1rpnD1 ARG 210 HG2 0.15 0.05 -0.10 -0.04 1.67 1.74 1rpnD1 ARG 210 HG3 0.13 -0.02 -0.18 -0.04 1.67 1.55 1rpnD1 ARG 210 HD2 0.20 0.00 -0.04 -0.04 3.22 3.34 1rpnD1 ARG 210 HD3 0.24 -0.05 -0.06 -0.04 3.22 3.31 1rpnD1 LEU 211 H 0.10 0.64 0.37 -0.55 8.37 8.93 1rpnD1 LEU 211 HA -0.18 0.17 0.85 -0.75 4.35 4.43 1rpnD1 LEU 211 HB2 0.05 0.05 -0.09 -0.04 1.64 1.60 1rpnD1 LEU 211 HB3 -0.01 -0.13 -0.08 -0.04 1.64 1.38 1rpnD1 LEU 211 HG 0.02 0.02 -0.39 -0.04 1.64 1.25 1rpnD1 LEU 211 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 1rpnD1 LEU 211 HD23 -0.11 0.05 -0.06 -0.04 0.89 0.73 1rpnD1 GLY 212 H -0.01 0.10 -0.02 -0.55 8.43 7.95 1rpnD1 GLY 212 HA2 0.18 0.28 0.70 -0.51 4.01 4.66 1rpnD1 GLY 212 HA3 -0.18 0.03 0.12 -0.51 4.01 3.47 1rpnD1 ASN 213 H -0.67 0.19 0.06 -0.55 8.53 7.56 1rpnD1 ASN 213 HA -0.37 0.15 0.62 -0.75 4.76 4.41 1rpnD1 ASN 213 HB2 -0.63 0.10 0.12 -0.04 2.88 2.43 1rpnD1 ASN 213 HB3 -0.29 0.01 0.25 -0.04 2.79 2.71 1rpnD1 ASN 213 HD21 0.02 0.08 -0.07 -0.04 7.03 7.02 1rpnD1 ASN 213 HD22 -0.02 0.02 0.03 -0.04 7.74 7.72 1rpnD1 VAL 214 H -0.00 0.36 0.18 -0.55 8.24 8.23 1rpnD1 VAL 214 HA 0.03 0.12 0.60 -0.75 4.13 4.13 1rpnD1 VAL 214 HB 0.03 -0.11 0.05 -0.04 2.12 2.05 1rpnD1 VAL 214 HG13 0.05 0.08 -0.17 -0.04 0.97 0.88 1rpnD1 VAL 214 HG23 0.08 0.04 -0.08 -0.04 0.95 0.94 1rpnD1 ASP 215 H 0.02 0.07 -0.23 -0.55 8.40 7.71 1rpnD1 ASP 215 HA 0.05 0.10 0.64 -0.75 4.63 4.68 1rpnD1 ASP 215 HB2 0.05 0.00 0.02 -0.04 2.71 2.74 1rpnD1 ASP 215 HB3 0.05 0.07 0.09 -0.04 2.70 2.87 1rpnD1 ALA 216 H 0.02 0.09 -0.32 -0.55 8.40 7.64 1rpnD1 ALA 216 HA 0.02 0.26 0.57 -0.75 4.34 4.44 1rpnD1 ALA 216 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1rpnD1 LYS 217 H -0.02 0.91 0.52 -0.55 8.42 9.27 1rpnD1 LYS 217 HA -0.06 0.19 0.74 -0.75 4.32 4.43 1rpnD1 LYS 217 HB2 -0.03 -0.02 0.23 -0.04 1.87 2.02 1rpnD1 LYS 217 HB3 -0.05 -0.06 -0.15 -0.04 1.79 1.50 1rpnD1 LYS 217 HG2 0.02 -0.13 -0.20 -0.04 1.46 1.12 1rpnD1 LYS 217 HG3 0.01 0.19 -0.02 -0.04 1.46 1.60 1rpnD1 LYS 217 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1rpnD1 LYS 217 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 1rpnD1 LYS 217 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 1rpnD1 LYS 217 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 1rpnD1 ARG 218 H -0.52 0.82 0.38 -0.55 8.46 8.59 1rpnD1 ARG 218 HA -0.38 0.16 1.11 -0.75 4.34 4.48 1rpnD1 ARG 218 HB2 -3.00 0.03 0.03 -0.04 1.90 -1.08 1rpnD1 ARG 218 HB3 -1.65 -0.03 -0.08 -0.04 1.80 0.00 1rpnD1 ARG 218 HG2 -0.31 0.05 -0.48 -0.04 1.67 0.89 1rpnD1 ARG 218 HG3 -0.24 -0.08 -0.08 -0.04 1.67 1.23 1rpnD1 ARG 218 HD2 -0.22 -0.11 0.06 -0.04 3.22 2.90 1rpnD1 ARG 218 HD3 -0.20 0.12 0.15 -0.04 3.22 3.25 1rpnD1 ASP 219 H -0.16 0.13 0.20 -0.55 8.40 8.02 1rpnD1 ASP 219 HA -0.02 0.56 1.02 -0.75 4.63 5.44 1rpnD1 ASP 219 HB2 0.01 0.14 0.06 -0.04 2.71 2.87 1rpnD1 ASP 219 HB3 0.26 -0.10 0.21 -0.04 2.70 3.03 1rpnD1 TRP 220 H 0.25 0.29 0.20 -0.55 7.97 8.16 1rpnD1 TRP 220 HA 0.12 0.36 1.02 -0.75 4.62 5.36 1rpnD1 TRP 220 HB2 0.06 -0.00 0.11 -0.04 3.23 3.36 1rpnD1 TRP 220 HB3 0.05 0.00 -0.10 -0.04 3.23 3.14 1rpnD1 TRP 220 HD1 0.03 -0.01 -0.20 -0.04 7.22 7.00 1rpnD1 TRP 220 HE1 0.06 -0.08 -0.06 -0.04 10.20 10.08 1rpnD1 TRP 220 HE3 0.05 -0.00 0.03 -0.04 7.59 7.62 1rpnD1 TRP 220 HZ2 0.06 -0.06 -0.05 -0.04 7.44 7.35 1rpnD1 TRP 220 HZ3 0.03 0.08 -0.22 -0.04 7.13 6.98 1rpnD1 TRP 220 HH2 0.03 -0.01 -0.14 -0.04 7.19 7.03 1rpnD1 GLY 221 H 0.20 0.63 0.42 -0.55 8.43 9.13 1rpnD1 GLY 221 HA2 0.22 0.27 0.88 -0.51 4.01 4.87 1rpnD1 GLY 221 HA3 0.07 0.04 0.27 -0.51 4.01 3.87 1rpnD1 PHE 222 H 0.19 0.19 0.19 -0.55 8.34 8.36 1rpnD1 PHE 222 HA -0.12 0.29 0.86 -0.75 4.62 4.88 1rpnD1 PHE 222 HB2 -0.04 0.09 0.06 -0.04 3.15 3.21 1rpnD1 PHE 222 HB3 -0.01 -0.06 0.23 -0.04 3.06 3.18 1rpnD1 PHE 222 HD2 -0.10 0.10 0.13 -0.04 7.28 7.37 1rpnD1 PHE 222 HE2 -0.12 0.08 0.05 -0.04 7.38 7.35 1rpnD1 PHE 222 HZ -0.10 0.16 0.02 -0.04 7.32 7.35 1rpnD1 ALA 223 H -0.30 0.84 0.26 -0.55 8.40 8.66 1rpnD1 ALA 223 HA -0.28 0.03 0.28 -0.75 4.34 3.63 1rpnD1 ALA 223 HB3 -0.30 0.01 -0.11 -0.04 1.41 0.97 1rpnD1 GLY 224 H -2.82 0.09 -0.22 -0.55 8.43 4.93 1rpnD1 GLY 224 HA2 -0.73 0.11 0.30 -0.51 4.01 3.19 1rpnD1 GLY 224 HA3 -1.20 0.09 0.23 -0.51 4.01 2.62 1rpnD1 ASP 225 H -0.28 0.10 -0.25 -0.55 8.40 7.43 1rpnD1 ASP 225 HA 0.19 0.17 0.45 -0.75 4.63 4.69 1rpnD1 ASP 225 HB2 0.56 0.06 0.18 -0.04 2.71 3.46 1rpnD1 ASP 225 HB3 0.45 0.08 0.05 -0.04 2.70 3.24 1rpnD1 TYR 226 H 0.27 0.33 -0.13 -0.55 8.29 8.21 1rpnD1 TYR 226 HA -0.21 0.05 0.38 -0.75 4.56 4.02 1rpnD1 TYR 226 HB2 -0.41 0.03 0.07 -0.04 3.06 2.71 1rpnD1 TYR 226 HB3 -0.53 0.00 -0.08 -0.04 2.98 2.33 1rpnD1 TYR 226 HD2 -0.14 -0.04 -0.10 -0.04 7.15 6.83 1rpnD1 TYR 226 HE2 0.31 0.03 -0.12 -0.04 6.85 7.02 1rpnD1 VAL 227 H -0.11 0.60 -0.11 -0.55 8.24 8.08 1rpnD1 VAL 227 HA -0.20 -0.02 0.33 -0.75 4.13 3.50 1rpnD1 VAL 227 HB -0.17 0.01 -0.02 -0.04 2.12 1.89 1rpnD1 VAL 227 HG13 -0.09 0.01 -0.02 -0.04 0.97 0.83 1rpnD1 VAL 227 HG23 -0.10 0.06 -0.22 -0.04 0.95 0.65 1rpnD1 GLU 228 H 0.05 0.28 -0.72 -0.55 8.60 7.66 1rpnD1 GLU 228 HA 0.09 0.09 0.40 -0.75 4.29 4.13 1rpnD1 GLU 228 HB2 0.40 0.33 0.16 -0.04 2.09 2.94 1rpnD1 GLU 228 HB3 0.32 0.01 -0.03 -0.04 1.99 2.25 1rpnD1 GLU 228 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1rpnD1 GLU 228 HG3 0.06 0.07 0.04 -0.04 2.34 2.47 1rpnD1 ALA 229 H -0.28 0.27 -0.14 -0.55 8.40 7.71 1rpnD1 ALA 229 HA -0.25 0.11 0.34 -0.75 4.34 3.78 1rpnD1 ALA 229 HB3 -1.24 0.01 0.01 -0.04 1.41 0.14 1rpnD1 MET 230 H -0.27 0.26 -0.36 -0.55 8.47 7.55 1rpnD1 MET 230 HA -0.40 0.00 0.29 -0.75 4.52 3.66 1rpnD1 MET 230 HB2 -0.36 0.21 0.07 -0.04 2.15 2.02 1rpnD1 MET 230 HB3 -0.76 -0.01 -0.10 -0.04 2.03 1.13 1rpnD1 MET 230 HG2 -0.84 -0.03 -0.07 -0.04 2.63 1.64 1rpnD1 MET 230 HG3 -0.35 0.09 -0.04 -0.04 2.56 2.22 1rpnD1 MET 230 HE3 0.00 -0.04 -0.12 -0.04 2.10 1.90 1rpnD1 TRP 231 H 0.06 0.43 -0.19 -0.55 7.97 7.71 1rpnD1 TRP 231 HA 0.09 0.03 0.32 -0.75 4.62 4.31 1rpnD1 TRP 231 HB2 -0.21 -0.04 0.04 -0.04 3.23 2.98 1rpnD1 TRP 231 HB3 -0.09 0.09 0.10 -0.04 3.23 3.30 1rpnD1 TRP 231 HD1 -0.15 -0.05 -0.08 -0.04 7.22 6.89 1rpnD1 TRP 231 HE1 0.37 0.04 -0.09 -0.04 10.20 10.47 1rpnD1 TRP 231 HE3 0.01 0.03 -0.12 -0.04 7.59 7.46 1rpnD1 TRP 231 HZ2 0.13 0.03 -0.06 -0.04 7.44 7.50 1rpnD1 TRP 231 HZ3 0.03 -0.00 -0.07 -0.04 7.13 7.05 1rpnD1 TRP 231 HH2 0.05 -0.00 -0.05 -0.04 7.19 7.15 1rpnD1 LEU 232 H 0.13 0.57 -0.20 -0.55 8.37 8.32 1rpnD1 LEU 232 HA -0.44 0.05 0.33 -0.75 4.35 3.53 1rpnD1 LEU 232 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.63 1rpnD1 LEU 232 HB3 -0.07 0.00 0.00 -0.04 1.64 1.53 1rpnD1 LEU 232 HG 0.40 0.12 0.02 -0.04 1.64 2.13 1rpnD1 LEU 232 HD13 0.27 0.00 -0.18 -0.04 0.93 0.98 1rpnD1 LEU 232 HD23 0.17 0.01 -0.01 -0.04 0.89 1.02 1rpnD1 MET 233 H -0.15 0.49 -0.34 -0.55 8.47 7.92 1rpnD1 MET 233 HA -0.21 -0.01 0.36 -0.75 4.52 3.90 1rpnD1 MET 233 HB2 0.03 0.17 0.12 -0.04 2.15 2.43 1rpnD1 MET 233 HB3 0.09 -0.04 -0.05 -0.04 2.03 1.98 1rpnD1 MET 233 HG2 -0.48 -0.07 -0.07 -0.04 2.63 1.98 1rpnD1 MET 233 HG3 -0.24 0.28 0.01 -0.04 2.56 2.57 1rpnD1 MET 233 HE3 -0.03 -0.05 -0.30 -0.04 2.10 1.68 1rpnD1 LEU 234 H -0.14 0.36 -0.27 -0.55 8.37 7.78 1rpnD1 LEU 234 HA -0.01 0.11 0.47 -0.75 4.35 4.16 1rpnD1 LEU 234 HB2 -0.13 0.03 0.04 -0.04 1.64 1.54 1rpnD1 LEU 234 HB3 -0.19 0.02 0.03 -0.04 1.64 1.46 1rpnD1 LEU 234 HG -0.12 0.04 -0.15 -0.04 1.64 1.37 1rpnD1 LEU 234 HD13 0.02 0.01 -0.29 -0.04 0.93 0.63 1rpnD1 LEU 234 HD23 -0.69 -0.02 -0.23 -0.04 0.89 -0.10 1rpnD1 GLN 235 H -0.34 0.30 -0.61 -0.55 8.47 7.28 1rpnD1 GLN 235 HA -0.28 0.10 0.63 -0.75 4.36 4.06 1rpnD1 GLN 235 HB2 -0.43 0.09 0.03 -0.04 2.15 1.80 1rpnD1 GLN 235 HB3 -0.36 -0.09 0.04 -0.04 2.02 1.57 1rpnD1 GLN 235 HG2 -1.50 0.23 -0.07 -0.04 2.40 1.02 1rpnD1 GLN 235 HG3 -1.85 -0.10 -0.08 -0.04 2.39 0.31 1rpnD1 GLN 235 HE21 -0.28 -0.06 -0.19 -0.04 6.97 6.40 1rpnD1 GLN 235 HE22 -1.18 0.39 -0.09 -0.04 7.69 6.78 1rpnD1 GLN 236 H -0.09 0.23 -0.23 -0.55 8.47 7.83 1rpnD1 GLN 236 HA -0.01 -0.05 0.38 -0.75 4.36 3.92 1rpnD1 GLN 236 HB2 0.08 0.20 0.01 -0.04 2.15 2.40 1rpnD1 GLN 236 HB3 0.07 -0.06 -0.05 -0.04 2.02 1.93 1rpnD1 GLN 236 HG2 -0.09 0.14 0.04 -0.04 2.40 2.45 1rpnD1 GLN 236 HG3 0.01 -0.10 -0.04 -0.04 2.39 2.22 1rpnD1 GLN 236 HE21 0.03 -0.02 0.01 -0.04 6.97 6.96 1rpnD1 GLN 236 HE22 0.07 0.01 0.01 -0.04 7.69 7.74 1rpnD1 ASP 237 H 0.04 0.03 0.16 -0.55 8.40 8.08 1rpnD1 ASP 237 HA 0.09 0.16 0.43 -0.75 4.63 4.55 1rpnD1 ASP 237 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 1rpnD1 ASP 237 HB3 0.03 -0.09 0.12 -0.04 2.70 2.73 1rpnD1 LYS 238 H 0.04 0.02 -0.10 -0.55 8.42 7.83 1rpnD1 LYS 238 HA -0.09 0.19 0.89 -0.75 4.32 4.55 1rpnD1 ALA 239 H -0.51 0.16 0.07 -0.55 8.40 7.57 1rpnD1 ALA 239 HA -0.23 0.11 0.29 -0.75 4.34 3.75 1rpnD1 ALA 239 HB3 -0.41 0.02 -0.09 -0.04 1.41 0.89 1rpnD1 ASP 240 H 0.05 0.29 0.21 -0.55 8.40 8.41 1rpnD1 ASP 240 HA -0.11 0.08 0.47 -0.75 4.63 4.32 1rpnD1 ASP 240 HB2 -0.04 0.23 -0.32 -0.04 2.71 2.53 1rpnD1 ASP 240 HB3 -0.17 -0.04 -0.12 -0.04 2.70 2.34 1rpnD1 ASP 241 H -0.28 0.18 0.20 -0.55 8.40 7.96 1rpnD1 ASP 241 HA -0.01 0.22 1.03 -0.75 4.63 5.11 1rpnD1 ASP 241 HB2 -0.08 -0.03 0.11 -0.04 2.71 2.67 1rpnD1 ASP 241 HB3 0.02 0.08 0.14 -0.04 2.70 2.90 1rpnD1 TYR 242 H 0.15 0.42 0.30 -0.55 8.29 8.61 1rpnD1 TYR 242 HA 0.02 0.11 0.99 -0.75 4.56 4.93 1rpnD1 TYR 242 HB2 -0.04 -0.01 -0.08 -0.04 3.06 2.89 1rpnD1 TYR 242 HB3 -0.03 -0.02 -0.10 -0.04 2.98 2.80 1rpnD1 TYR 242 HD2 0.00 -0.08 -0.30 -0.04 7.15 6.73 1rpnD1 TYR 242 HE2 -0.00 0.07 -0.18 -0.04 6.85 6.70 1rpnD1 VAL 243 H 0.13 0.08 0.17 -0.55 8.24 8.08 1rpnD1 VAL 243 HA 0.22 0.31 0.70 -0.75 4.13 4.61 1rpnD1 VAL 243 HB 0.12 -0.05 0.18 -0.04 2.12 2.32 1rpnD1 VAL 243 HG13 0.16 -0.00 -0.31 -0.04 0.97 0.77 1rpnD1 VAL 243 HG23 0.38 0.01 -0.21 -0.04 0.95 1.08 1rpnD1 VAL 244 H 0.12 0.61 0.11 -0.55 8.24 8.53 1rpnD1 VAL 244 HA -0.38 0.19 0.80 -0.75 4.13 3.98 1rpnD1 VAL 244 HB -0.39 -0.08 0.01 -0.04 2.12 1.62 1rpnD1 VAL 244 HG13 -2.00 0.01 -0.15 -0.04 0.97 -1.22 1rpnD1 VAL 244 HG23 -0.48 0.04 -0.33 -0.04 0.95 0.15 1rpnD1 ALA 245 H 0.06 0.43 0.09 -0.55 8.40 8.43 1rpnD1 ALA 245 HA 0.27 0.10 0.46 -0.75 4.34 4.42 1rpnD1 ALA 245 HB3 -0.34 -0.01 -0.10 -0.04 1.41 0.91 1rpnD1 THR 246 H 0.17 0.05 0.08 -0.55 8.28 8.03 1rpnD1 THR 246 HA 0.16 0.27 0.79 -0.75 4.39 4.86 1rpnD1 THR 246 HB 0.12 0.07 0.07 -0.04 4.32 4.54 1rpnD1 THR 246 HG23 0.33 0.05 -0.10 -0.04 1.22 1.46 1rpnD1 GLY 247 H -0.05 -0.12 0.06 -0.55 8.43 7.78 1rpnD1 GLY 247 HA2 -0.10 0.38 0.36 -0.51 4.01 4.15 1rpnD1 GLY 247 HA3 -0.03 0.18 0.60 -0.51 4.01 4.25 1rpnD1 VAL 248 H 0.03 -0.05 -0.14 -0.55 8.24 7.52 1rpnD1 VAL 248 HA 0.02 0.25 0.88 -0.75 4.13 4.52 1rpnD1 VAL 248 HB 0.08 -0.11 0.07 -0.04 2.12 2.12 1rpnD1 VAL 248 HG13 0.07 -0.00 -0.11 -0.04 0.97 0.89 1rpnD1 VAL 248 HG23 0.03 0.06 -0.19 -0.04 0.95 0.81 1rpnD1 THR 249 H 0.01 0.28 0.14 -0.55 8.28 8.16 1rpnD1 THR 249 HA -0.04 0.23 0.87 -0.75 4.39 4.69 1rpnD1 THR 249 HB -0.03 -0.02 -0.04 -0.04 4.32 4.19 1rpnD1 THR 249 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1rpnD1 THR 250 H -0.09 0.62 0.36 -0.55 8.28 8.63 1rpnD1 THR 250 HA 0.09 0.18 0.95 -0.75 4.39 4.86 1rpnD1 THR 250 HB 0.54 -0.02 0.07 -0.04 4.32 4.87 1rpnD1 THR 250 HG23 0.18 0.03 0.02 -0.04 1.22 1.42 1rpnD1 THR 251 H 0.11 0.12 0.20 -0.55 8.28 8.16 1rpnD1 THR 251 HA 0.08 0.36 0.49 -0.75 4.39 4.56 1rpnD1 THR 251 HB 0.07 0.15 0.17 -0.04 4.32 4.67 1rpnD1 THR 251 HG23 0.05 0.06 0.05 -0.04 1.22 1.33 1rpnD1 VAL 252 H 0.16 0.57 0.20 -0.55 8.24 8.62 1rpnD1 VAL 252 HA 0.47 -0.00 0.44 -0.75 4.13 4.29 1rpnD1 VAL 252 HB 0.11 -0.02 0.24 -0.04 2.12 2.41 1rpnD1 VAL 252 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.88 1rpnD1 VAL 252 HG23 0.30 0.06 0.08 -0.04 0.95 1.35 1rpnD1 ARG 253 H 0.06 0.55 0.01 -0.55 8.46 8.52 1rpnD1 ARG 253 HA -0.13 0.06 0.37 -0.75 4.34 3.89 1rpnD1 ARG 253 HB2 0.02 0.06 0.06 -0.04 1.90 1.99 1rpnD1 ARG 253 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 1rpnD1 ARG 253 HG2 -0.23 -0.03 -0.25 -0.04 1.67 1.13 1rpnD1 ARG 253 HG3 -0.06 0.01 -0.03 -0.04 1.67 1.56 1rpnD1 ARG 253 HD2 0.07 -0.00 -0.05 -0.04 3.22 3.20 1rpnD1 ARG 253 HD3 0.19 0.04 -0.05 -0.04 3.22 3.36 1rpnD1 ASP 254 H 0.02 0.13 -0.18 -0.55 8.40 7.83 1rpnD1 ASP 254 HA -0.06 0.09 0.43 -0.75 4.63 4.33 1rpnD1 ASP 254 HB2 0.09 0.02 0.13 -0.04 2.71 2.90 1rpnD1 ASP 254 HB3 0.05 0.04 0.02 -0.04 2.70 2.77 1rpnD1 MET 255 H 0.08 0.50 -0.26 -0.55 8.47 8.24 1rpnD1 MET 255 HA -0.05 -0.00 0.36 -0.75 4.52 4.07 1rpnD1 MET 255 HB2 -0.05 0.02 0.04 -0.04 2.15 2.12 1rpnD1 MET 255 HB3 -0.12 0.15 0.14 -0.04 2.03 2.16 1rpnD1 MET 255 HG2 -0.42 -0.04 -0.01 -0.04 2.63 2.13 1rpnD1 MET 255 HG3 -1.33 -0.07 -0.05 -0.04 2.56 1.07 1rpnD1 MET 255 HE3 -0.27 0.04 -0.16 -0.04 2.10 1.66 1rpnD1 CYS 256 H -0.08 0.65 -0.19 -0.55 8.50 8.33 1rpnD1 CYS 256 HA 0.03 -0.01 0.39 -0.75 4.58 4.23 1rpnD1 CYS 256 HB2 -0.03 0.04 0.09 -0.04 2.97 3.03 1rpnD1 CYS 256 HB3 -0.26 0.17 0.17 -0.04 2.97 3.02 1rpnD1 GLN 257 H -0.24 0.54 -0.14 -0.55 8.47 8.07 1rpnD1 GLN 257 HA 0.12 -0.08 0.44 -0.75 4.36 4.08 1rpnD1 GLN 257 HB2 -0.34 0.01 0.12 -0.04 2.15 1.90 1rpnD1 GLN 257 HB3 -0.03 0.12 0.19 -0.04 2.02 2.27 1rpnD1 GLN 257 HG2 0.15 0.03 -0.10 -0.04 2.40 2.44 1rpnD1 GLN 257 HG3 0.39 -0.09 0.09 -0.04 2.39 2.74 1rpnD1 GLN 257 HE21 0.10 0.01 -0.01 -0.04 6.97 7.03 1rpnD1 GLN 257 HE22 0.11 0.03 -0.03 -0.04 7.69 7.75 1rpnD1 ILE 258 H 0.00 0.67 -0.11 -0.55 8.25 8.27 1rpnD1 ILE 258 HA 0.06 0.02 0.37 -0.75 4.18 3.88 1rpnD1 ILE 258 HB -0.03 0.13 0.15 -0.04 1.89 2.10 1rpnD1 ILE 258 HG12 0.02 0.34 0.04 -0.04 1.49 1.84 1rpnD1 ILE 258 HG13 0.02 -0.14 -0.05 -0.04 1.21 1.00 1rpnD1 ILE 258 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 1rpnD1 ILE 258 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 1rpnD1 ALA 259 H 0.00 0.52 -0.19 -0.55 8.40 8.19 1rpnD1 ALA 259 HA -0.07 0.01 0.33 -0.75 4.34 3.86 1rpnD1 ALA 259 HB3 -0.13 0.01 0.03 -0.04 1.41 1.28 1rpnD1 PHE 260 H 0.32 0.54 -0.05 -0.55 8.34 8.59 1rpnD1 PHE 260 HA 0.02 0.07 0.37 -0.75 4.62 4.32 1rpnD1 PHE 260 HB2 0.17 -0.00 0.13 -0.04 3.15 3.40 1rpnD1 PHE 260 HB3 0.13 0.01 -0.32 -0.04 3.06 2.84 1rpnD1 PHE 260 HD2 0.01 0.22 -0.08 -0.04 7.28 7.39 1rpnD1 PHE 260 HE2 -0.20 0.02 -0.12 -0.04 7.38 7.04 1rpnD1 PHE 260 HZ 0.03 0.01 -0.20 -0.04 7.32 7.12 1rpnD1 GLU 261 H 0.22 0.68 -0.03 -0.55 8.60 8.92 1rpnD1 GLU 261 HA 0.13 0.05 0.45 -0.75 4.29 4.17 1rpnD1 GLU 261 HB2 0.12 0.13 0.19 -0.04 2.09 2.49 1rpnD1 GLU 261 HB3 0.08 -0.04 0.01 -0.04 1.99 1.99 1rpnD1 GLU 261 HG2 0.09 -0.02 0.06 -0.04 2.34 2.44 1rpnD1 GLU 261 HG3 0.16 -0.01 0.12 -0.04 2.34 2.57 1rpnD1 HIS 262 H 0.14 0.41 -0.52 -0.55 8.41 7.90 1rpnD1 HIS 262 HA -0.00 0.01 0.42 -0.75 4.63 4.31 1rpnD1 HIS 262 HB2 -0.03 0.00 0.10 -0.04 3.26 3.30 1rpnD1 HIS 262 HB3 -0.05 0.16 0.08 -0.04 3.20 3.34 1rpnD1 HIS 262 HD2 -0.03 -0.06 0.04 -0.04 6.97 6.88 1rpnD1 HIS 262 HE1 -0.04 0.00 0.03 -0.04 7.75 7.70 1rpnD1 VAL 263 H 0.06 0.54 -0.38 -0.55 8.24 7.92 1rpnD1 VAL 263 HA -0.01 0.19 0.90 -0.75 4.13 4.45 1rpnD1 VAL 263 HB -0.02 0.01 0.15 -0.04 2.12 2.21 1rpnD1 VAL 263 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.77 1rpnD1 VAL 263 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.85 1rpnD1 GLY 264 H 0.02 0.42 -0.25 -0.55 8.43 8.07 1rpnD1 GLY 264 HA2 0.03 0.00 0.32 -0.51 4.01 3.86 1rpnD1 GLY 264 HA3 0.02 0.04 0.42 -0.51 4.01 3.98 1rpnD1 LEU 265 H 0.14 0.43 -0.15 -0.55 8.37 8.25 1rpnD1 LEU 265 HA 0.18 0.24 0.92 -0.75 4.35 4.93 1rpnD1 LEU 265 HB2 0.34 -0.05 -0.13 -0.04 1.64 1.77 1rpnD1 LEU 265 HB3 0.44 -0.07 -0.13 -0.04 1.64 1.84 1rpnD1 LEU 265 HG 0.07 0.19 -0.39 -0.04 1.64 1.47 1rpnD1 LEU 265 HD13 -0.16 -0.01 -0.12 -0.04 0.93 0.60 1rpnD1 LEU 265 HD23 0.19 0.05 -0.04 -0.04 0.89 1.05 1rpnD1 ASP 266 H 0.22 0.27 0.05 -0.55 8.40 8.39 1rpnD1 ASP 266 HA 0.07 0.13 0.77 -0.75 4.63 4.85 1rpnD1 ASP 266 HB2 0.01 0.11 0.02 -0.04 2.71 2.81 1rpnD1 ASP 266 HB3 -0.05 0.04 0.17 -0.04 2.70 2.81 1rpnD1 TYR 267 H 0.15 0.26 0.08 -0.55 8.29 8.23 1rpnD1 TYR 267 HA -1.39 0.11 0.28 -0.75 4.56 2.81 1rpnD1 TYR 267 HB2 -0.56 0.01 -0.04 -0.04 3.06 2.43 1rpnD1 TYR 267 HB3 -0.15 0.09 0.02 -0.04 2.98 2.91 1rpnD1 TYR 267 HD2 -0.05 0.01 -0.09 -0.04 7.15 6.98 1rpnD1 TYR 267 HE2 0.00 0.02 -0.05 -0.04 6.85 6.79 1rpnD1 ARG 268 H -0.89 0.07 -0.35 -0.55 8.46 6.73 1rpnD1 ARG 268 HA -0.44 0.07 0.38 -0.75 4.34 3.59 1rpnD1 ARG 268 HB2 -0.39 0.02 -0.02 -0.04 1.90 1.47 1rpnD1 ARG 268 HB3 -0.31 0.07 0.06 -0.04 1.80 1.59 1rpnD1 ARG 268 HG2 -0.64 0.02 0.01 -0.04 1.67 1.02 1rpnD1 ARG 268 HG3 -1.62 -0.12 0.02 -0.04 1.67 -0.09 1rpnD1 ARG 268 HD2 -0.20 0.05 -0.00 -0.04 3.22 3.03 1rpnD1 ARG 268 HD3 -0.21 -0.02 -0.01 -0.04 3.22 2.95 1rpnD1 ASP 269 H -0.32 0.56 -0.38 -0.55 8.40 7.71 1rpnD1 ASP 269 HA -0.35 0.13 0.64 -0.75 4.63 4.29 1rpnD1 ASP 269 HB2 -0.76 0.09 0.08 -0.04 2.71 2.09 1rpnD1 ASP 269 HB3 -0.81 0.03 0.12 -0.04 2.70 2.00 1rpnD1 PHE 270 H -0.18 0.31 -0.14 -0.55 8.34 7.77 1rpnD1 PHE 270 HA -0.02 0.31 0.98 -0.75 4.62 5.14 1rpnD1 PHE 270 HB2 -0.09 -0.08 -0.06 -0.04 3.15 2.88 1rpnD1 PHE 270 HB3 0.11 -0.07 -0.01 -0.04 3.06 3.04 1rpnD1 PHE 270 HD2 -0.10 0.19 -0.08 -0.04 7.28 7.25 1rpnD1 PHE 270 HE2 0.06 -0.06 -0.06 -0.04 7.38 7.28 1rpnD1 PHE 270 HZ 0.06 0.01 -0.06 -0.04 7.32 7.29 1rpnD1 LEU 271 H -0.05 0.53 0.23 -0.55 8.37 8.53 1rpnD1 LEU 271 HA 0.11 0.12 0.60 -0.75 4.35 4.43 1rpnD1 LEU 271 HB2 0.15 -0.06 0.04 -0.04 1.64 1.72 1rpnD1 LEU 271 HB3 0.12 -0.01 0.05 -0.04 1.64 1.76 1rpnD1 LEU 271 HG 0.12 0.00 -0.40 -0.04 1.64 1.32 1rpnD1 LEU 271 HD13 0.11 0.02 -0.07 -0.04 0.93 0.94 1rpnD1 LEU 271 HD23 0.20 -0.04 -0.11 -0.04 0.89 0.90 1rpnD1 LYS 272 H 0.10 0.85 0.50 -0.55 8.42 9.31 1rpnD1 LYS 272 HA 0.07 0.14 0.88 -0.75 4.32 4.65 1rpnD1 ILE 273 H 0.10 0.18 0.13 -0.55 8.25 8.11 1rpnD1 ILE 273 HA 0.18 0.21 0.77 -0.75 4.18 4.58 1rpnD1 ILE 273 HB 0.13 -0.00 0.17 -0.04 1.89 2.15 1rpnD1 ILE 273 HG12 0.15 -0.04 0.01 -0.04 1.49 1.57 1rpnD1 ILE 273 HG13 0.14 -0.01 -0.06 -0.04 1.21 1.24 1rpnD1 ILE 273 HG23 0.33 0.03 -0.11 -0.04 0.93 1.14 1rpnD1 ILE 273 HD13 0.09 -0.02 -0.02 -0.04 0.88 0.89 1rpnD1 ASP 274 H 0.29 0.90 0.37 -0.55 8.40 9.42 1rpnD1 ASP 274 HA 0.15 0.24 0.91 -0.75 4.63 5.17 1rpnD1 ASP 274 HB2 0.24 0.07 -0.10 -0.04 2.71 2.88 1rpnD1 ASP 274 HB3 0.52 -0.02 0.01 -0.04 2.70 3.17 1rpnD1 PRO 275 HA 0.13 0.01 0.40 -0.51 4.44 4.47 1rpnD1 PRO 275 HB2 -0.12 0.07 0.02 -0.04 2.28 2.20 1rpnD1 PRO 275 HB3 -0.24 0.04 0.10 -0.04 2.02 1.88 1rpnD1 PRO 275 HG2 -0.03 0.02 0.04 -0.04 2.03 2.02 1rpnD1 PRO 275 HG3 -0.05 0.09 0.06 -0.04 2.03 2.09 1rpnD1 PRO 275 HD2 0.05 0.14 0.26 -0.04 3.68 4.09 1rpnD1 PRO 275 HD3 0.02 0.21 0.11 -0.04 3.65 3.95 1rpnD1 ALA 276 H -0.02 0.09 -0.52 -0.55 8.40 7.40 1rpnD1 ALA 276 HA -0.11 0.11 0.37 -0.75 4.34 3.96 1rpnD1 ALA 276 HB3 -0.34 0.01 0.01 -0.04 1.41 1.05 1rpnD1 PHE 277 H 0.20 0.49 -0.40 -0.55 8.34 8.08 1rpnD1 PHE 277 HA 0.08 0.25 0.90 -0.75 4.62 5.10 1rpnD1 PHE 277 HB2 0.07 0.05 -0.16 -0.04 3.15 3.06 1rpnD1 PHE 277 HB3 0.04 -0.14 0.12 -0.04 3.06 3.04 1rpnD1 PHE 277 HD2 0.09 -0.00 -0.14 -0.04 7.28 7.18 1rpnD1 PHE 277 HE2 0.06 -0.02 -0.07 -0.04 7.38 7.31 1rpnD1 PHE 277 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 1rpnD1 PHE 278 H 0.39 0.47 -0.18 -0.55 8.34 8.46 1rpnD1 PHE 278 HA 0.06 -0.14 0.60 -0.75 4.62 4.38 1rpnD1 PHE 278 HB2 -0.03 0.25 0.14 -0.04 3.15 3.48 1rpnD1 PHE 278 HB3 -0.03 0.08 -0.01 -0.04 3.06 3.06 1rpnD1 PHE 278 HD2 0.04 0.05 0.02 -0.04 7.28 7.34 1rpnD1 PHE 278 HE2 0.05 0.04 -0.17 -0.04 7.38 7.26 1rpnD1 PHE 278 HZ 0.05 0.03 -0.16 -0.04 7.32 7.20 1rpnD1 ARG 279 H 0.03 0.01 0.14 -0.55 8.46 8.09 1rpnD1 ARG 279 HA -0.28 0.22 0.66 -0.75 4.34 4.19 1rpnD1 ARG 279 HB2 0.01 -0.08 -0.12 -0.04 1.90 1.67 1rpnD1 ARG 279 HB3 -0.08 0.06 -0.08 -0.04 1.80 1.66 1rpnD1 ARG 279 HG2 0.04 0.02 0.02 -0.04 1.67 1.72 1rpnD1 ARG 279 HG3 0.13 -0.08 0.03 -0.04 1.67 1.71 1rpnD1 ARG 279 HD2 0.50 -0.05 -0.07 -0.04 3.22 3.55 1rpnD1 ARG 279 HD3 0.15 0.15 -0.07 -0.04 3.22 3.41 1rpnD1 PRO 280 HA -0.32 0.10 0.40 -0.51 4.44 4.11 1rpnD1 PRO 280 HB2 -1.23 -0.01 0.09 -0.04 2.28 1.09 1rpnD1 PRO 280 HB3 -0.54 0.06 0.08 -0.04 2.02 1.59 1rpnD1 PRO 280 HG2 -1.59 -0.01 0.09 -0.04 2.03 0.48 1rpnD1 PRO 280 HG3 -0.62 0.10 0.07 -0.04 2.03 1.54 1rpnD1 PRO 280 HD2 -3.24 0.02 0.20 -0.04 3.68 0.62 1rpnD1 PRO 280 HD3 -0.81 0.23 0.23 -0.04 3.65 3.26 1rpnD1 ALA 281 H -0.36 0.15 -0.16 -0.55 8.40 7.48 1rpnD1 ALA 281 HA 0.06 0.15 0.79 -0.75 4.34 4.59 1rpnD1 ALA 281 HB3 0.30 0.08 0.10 -0.04 1.41 1.86 1rpnD1 GLU 282 H 0.07 0.20 0.02 -0.55 8.60 8.34 1rpnD1 GLU 282 HA 0.14 0.04 0.59 -0.75 4.29 4.31 1rpnD1 GLU 282 HB2 0.07 0.03 0.04 -0.04 2.09 2.19 1rpnD1 GLU 282 HB3 0.07 0.05 0.04 -0.04 1.99 2.12 1rpnD1 GLU 282 HG2 0.04 -0.01 -0.08 -0.04 2.34 2.25 1rpnD1 GLU 282 HG3 0.06 -0.02 -0.53 -0.04 2.34 1.81 1rpnD1 VAL 283 H 0.11 0.15 0.06 -0.55 8.24 8.01 1rpnD1 VAL 283 HA 0.08 0.23 0.67 -0.75 4.13 4.36 1rpnD1 VAL 283 HB 0.09 -0.10 0.18 -0.04 2.12 2.25 1rpnD1 VAL 283 HG13 0.06 0.07 -0.09 -0.04 0.97 0.97 1rpnD1 VAL 283 HG23 0.13 0.01 -0.04 -0.04 0.95 1.00 1rpnD1 ASP 284 H 0.04 0.28 -0.05 -0.55 8.40 8.12 1rpnD1 ASP 284 HA 0.03 -0.04 0.39 -0.75 4.63 4.25 1rpnD1 ASP 284 HB2 0.02 0.06 0.13 -0.04 2.71 2.87 1rpnD1 ASP 284 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 1rpnD1 VAL 285 H 0.02 0.24 -0.01 -0.55 8.24 7.94 1rpnD1 VAL 285 HA -0.02 0.30 0.90 -0.75 4.13 4.57 1rpnD1 VAL 285 HB 0.00 0.04 -0.12 -0.04 2.12 2.00 1rpnD1 VAL 285 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.90 1rpnD1 VAL 285 HG23 -0.00 -0.02 -0.23 -0.04 0.95 0.66 1rpnD1 LEU 286 H -0.02 0.46 0.17 -0.55 8.37 8.44 1rpnD1 LEU 286 HA 0.15 0.22 0.81 -0.75 4.35 4.78 1rpnD1 LEU 286 HB2 0.03 -0.09 0.23 -0.04 1.64 1.76 1rpnD1 LEU 286 HB3 0.30 -0.09 0.05 -0.04 1.64 1.86 1rpnD1 LEU 286 HG 0.04 0.06 -0.27 -0.04 1.64 1.42 1rpnD1 LEU 286 HD13 -0.05 -0.06 -0.08 -0.04 0.93 0.70 1rpnD1 LEU 286 HD23 0.11 0.06 0.04 -0.04 0.89 1.06 1rpnD1 LEU 287 H 0.19 0.30 0.00 -0.55 8.37 8.32 1rpnD1 LEU 287 HA -0.05 -0.01 0.61 -0.75 4.35 4.15 1rpnD1 LEU 287 HB2 -0.01 -0.01 -0.18 -0.04 1.64 1.40 1rpnD1 LEU 287 HB3 -0.03 0.31 0.21 -0.04 1.64 2.10 1rpnD1 LEU 287 HG -0.08 0.01 -0.19 -0.04 1.64 1.34 1rpnD1 LEU 287 HD13 -0.05 0.02 -0.30 -0.04 0.93 0.56 1rpnD1 LEU 287 HD23 -0.03 0.04 -0.08 -0.04 0.89 0.78 1rpnD1 GLY 288 H -0.59 -0.02 0.07 -0.55 8.43 7.34 1rpnD1 GLY 288 HA2 -0.72 0.27 0.62 -0.51 4.01 3.67 1rpnD1 GLY 288 HA3 -1.60 -0.05 0.24 -0.51 4.01 2.09 1rpnD1 ASN 289 H -0.23 0.70 0.14 -0.55 8.53 8.60 1rpnD1 ASN 289 HA -0.09 0.23 0.77 -0.75 4.76 4.92 1rpnD1 ASN 289 HB2 -0.09 0.05 -0.21 -0.04 2.88 2.59 1rpnD1 ASN 289 HB3 -0.08 -0.01 -0.12 -0.04 2.79 2.54 1rpnD1 ASN 289 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 1rpnD1 ASN 289 HD22 -0.04 0.06 -0.06 -0.04 7.74 7.65 1rpnD1 PRO 290 HA 0.07 0.15 0.66 -0.51 4.44 4.80 1rpnD1 PRO 290 HB2 0.31 0.10 0.20 -0.04 2.28 2.85 1rpnD1 PRO 290 HB3 0.10 -0.22 -0.05 -0.04 2.02 1.81 1rpnD1 PRO 290 HG2 0.10 0.11 -0.11 -0.04 2.03 2.09 1rpnD1 PRO 290 HG3 0.16 0.31 -0.15 -0.04 2.03 2.31 1rpnD1 PRO 290 HD2 -0.02 0.21 -0.05 -0.04 3.68 3.78 1rpnD1 PRO 290 HD3 -0.09 -0.03 -0.55 -0.04 3.65 2.94 1rpnD1 ALA 291 H 0.03 0.18 -0.56 -0.55 8.40 7.49 1rpnD1 ALA 291 HA 0.05 0.14 0.38 -0.75 4.34 4.16 1rpnD1 ALA 291 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1rpnD1 LYS 292 H 0.07 0.09 -0.06 -0.55 8.42 7.97 1rpnD1 LYS 292 HA 0.09 0.13 0.46 -0.75 4.32 4.25 1rpnD1 LYS 292 HB2 0.04 -0.02 0.17 -0.04 1.87 2.02 1rpnD1 LYS 292 HB3 0.12 -0.08 0.16 -0.04 1.79 1.95 1rpnD1 LYS 292 HG2 0.22 0.03 -0.10 -0.04 1.46 1.56 1rpnD1 LYS 292 HG3 0.04 0.04 0.07 -0.04 1.46 1.58 1rpnD1 LYS 292 HD2 -0.09 -0.09 0.09 -0.04 1.69 1.56 1rpnD1 LYS 292 HD3 -0.25 0.02 0.15 -0.04 1.68 1.57 1rpnD1 LYS 292 HE2 -0.62 0.02 -0.02 -0.04 2.99 2.32 1rpnD1 LYS 292 HE3 -0.15 -0.00 0.03 -0.04 2.99 2.82 1rpnD1 ALA 293 H 0.18 0.08 -0.20 -0.55 8.40 7.91 1rpnD1 ALA 293 HA 0.11 0.03 0.40 -0.75 4.34 4.13 1rpnD1 ALA 293 HB3 0.15 0.05 0.08 -0.04 1.41 1.65 1rpnD1 GLN 294 H 0.15 0.36 -0.21 -0.55 8.47 8.23 1rpnD1 GLN 294 HA 0.11 0.19 0.38 -0.75 4.36 4.30 1rpnD1 GLN 294 HB2 0.07 0.02 0.10 -0.04 2.15 2.29 1rpnD1 GLN 294 HB3 0.06 0.03 0.22 -0.04 2.02 2.29 1rpnD1 GLN 294 HG2 0.03 0.04 -0.35 -0.04 2.40 2.07 1rpnD1 GLN 294 HG3 -0.00 0.01 -0.11 -0.04 2.39 2.25 1rpnD1 GLN 294 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.84 1rpnD1 GLN 294 HE22 -0.00 0.03 -0.08 -0.04 7.69 7.60 1rpnD1 ARG 295 H 0.08 0.60 0.03 -0.55 8.46 8.63 1rpnD1 ARG 295 HA 0.04 0.06 0.40 -0.75 4.34 4.09 1rpnD1 ARG 295 HB2 0.04 -0.05 0.11 -0.04 1.90 1.96 1rpnD1 ARG 295 HB3 0.07 -0.03 0.18 -0.04 1.80 1.98 1rpnD1 ARG 295 HG2 0.05 0.05 -0.25 -0.04 1.67 1.48 1rpnD1 ARG 295 HG3 0.04 0.00 0.02 -0.04 1.67 1.69 1rpnD1 ARG 295 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 1rpnD1 ARG 295 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 1rpnD1 VAL 296 H 0.12 0.62 -0.01 -0.55 8.24 8.43 1rpnD1 VAL 296 HA 0.07 0.18 0.76 -0.75 4.13 4.38 1rpnD1 VAL 296 HB 0.31 -0.03 0.08 -0.04 2.12 2.44 1rpnD1 VAL 296 HG13 0.15 0.01 -0.11 -0.04 0.97 0.98 1rpnD1 VAL 296 HG23 0.14 -0.02 0.00 -0.04 0.95 1.03 1rpnD1 LEU 297 H 0.02 0.16 0.09 -0.55 8.37 8.10 1rpnD1 LEU 297 HA -0.06 0.17 0.55 -0.75 4.35 4.26 1rpnD1 LEU 297 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 1rpnD1 LEU 297 HB3 -0.07 -0.03 0.03 -0.04 1.64 1.53 1rpnD1 LEU 297 HG -0.64 -0.08 -0.00 -0.04 1.64 0.88 1rpnD1 LEU 297 HD13 -0.59 -0.02 -0.05 -0.04 0.93 0.22 1rpnD1 LEU 297 HD23 -0.51 0.03 -0.27 -0.04 0.89 0.09 1rpnD1 GLY 298 H 0.07 0.21 -0.35 -0.55 8.43 7.81 1rpnD1 GLY 298 HA2 0.05 0.21 0.31 -0.51 4.01 4.07 1rpnD1 GLY 298 HA3 0.05 0.03 0.42 -0.51 4.01 4.00 1rpnD1 TRP 299 H 0.22 0.36 -0.22 -0.55 7.97 7.79 1rpnD1 TRP 299 HA -0.01 0.18 0.72 -0.75 4.62 4.74 1rpnD1 TRP 299 HB2 -0.05 0.09 -0.16 -0.04 3.23 3.07 1rpnD1 TRP 299 HB3 -0.07 -0.09 -0.12 -0.04 3.23 2.91 1rpnD1 TRP 299 HD1 -0.02 0.07 -0.17 -0.04 7.22 7.06 1rpnD1 TRP 299 HE1 -0.04 0.46 -0.05 -0.04 10.20 10.54 1rpnD1 TRP 299 HE3 -0.08 0.03 -0.34 -0.04 7.59 7.15 1rpnD1 TRP 299 HZ2 -0.14 -0.16 -0.36 -0.04 7.44 6.74 1rpnD1 TRP 299 HZ3 -0.15 0.02 0.03 -0.04 7.13 6.99 1rpnD1 TRP 299 HH2 -0.37 -0.08 -0.21 -0.04 7.19 6.49 1rpnD1 LYS 300 H -1.00 0.32 0.14 -0.55 8.42 7.33 1rpnD1 LYS 300 HA -0.67 0.13 0.72 -0.75 4.32 3.74 1rpnD1 LYS 300 HB2 -0.34 -0.00 -0.04 -0.04 1.87 1.44 1rpnD1 LYS 300 HB3 -0.33 0.11 -0.01 -0.04 1.79 1.52 1rpnD1 LYS 300 HG2 -0.14 -0.02 -0.01 -0.04 1.46 1.24 1rpnD1 LYS 300 HG3 -0.13 0.04 -0.42 -0.04 1.46 0.91 1rpnD1 LYS 300 HD2 -0.12 0.01 -0.08 -0.04 1.69 1.46 1rpnD1 LYS 300 HD3 -0.12 -0.02 -0.04 -0.04 1.68 1.47 1rpnD1 LYS 300 HE2 -0.05 -0.05 -0.06 -0.04 2.99 2.80 1rpnD1 LYS 300 HE3 -0.04 0.05 -0.10 -0.04 2.99 2.85 1rpnD1 PRO 301 HA -0.41 -0.01 0.53 -0.51 4.44 4.03 1rpnD1 PRO 301 HB2 0.11 -0.04 0.00 -0.04 2.28 2.32 1rpnD1 PRO 301 HB3 0.25 -0.02 -0.02 -0.04 2.02 2.18 1rpnD1 PRO 301 HG2 -0.10 0.05 0.05 -0.04 2.03 1.99 1rpnD1 PRO 301 HG3 0.03 0.02 0.20 -0.04 2.03 2.24 1rpnD1 PRO 301 HD2 -0.31 0.13 0.23 -0.04 3.68 3.69 1rpnD1 PRO 301 HD3 -0.40 0.18 0.17 -0.04 3.65 3.56 1rpnD1 ARG 302 H -0.00 -0.12 0.23 -0.55 8.46 8.01 1rpnD1 ARG 302 HA -0.08 0.29 0.89 -0.75 4.34 4.69 1rpnD1 ARG 302 HB2 -0.05 0.03 0.09 -0.04 1.90 1.93 1rpnD1 ARG 302 HB3 -0.11 0.14 -0.10 -0.04 1.80 1.69 1rpnD1 ARG 302 HG2 0.04 -0.09 0.05 -0.04 1.67 1.62 1rpnD1 ARG 302 HG3 0.03 -0.05 -0.24 -0.04 1.67 1.36 1rpnD1 ARG 302 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.15 1rpnD1 ARG 302 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 1rpnD1 THR 303 H 0.10 -0.11 0.18 -0.55 8.28 7.90 1rpnD1 THR 303 HA -0.01 0.21 0.88 -0.75 4.39 4.72 1rpnD1 THR 303 HB 0.18 -0.18 0.20 -0.04 4.32 4.48 1rpnD1 THR 303 HG23 -0.20 0.05 -0.09 -0.04 1.22 0.94 1rpnD1 SER 304 H 0.00 0.19 0.15 -0.55 8.46 8.26 1rpnD1 SER 304 HA 0.06 0.20 0.52 -0.75 4.49 4.52 1rpnD1 SER 304 HB2 0.04 -0.02 0.13 -0.04 3.95 4.06 1rpnD1 SER 304 HB3 0.02 0.19 0.08 -0.04 3.93 4.18 1rpnD1 LEU 305 H 0.09 0.23 0.17 -0.55 8.37 8.31 1rpnD1 LEU 305 HA 0.08 0.08 0.33 -0.75 4.35 4.09 1rpnD1 LEU 305 HB2 0.20 0.10 0.16 -0.04 1.64 2.06 1rpnD1 LEU 305 HB3 0.10 -0.00 0.13 -0.04 1.64 1.83 1rpnD1 LEU 305 HG 0.01 0.02 -0.25 -0.04 1.64 1.38 1rpnD1 LEU 305 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.85 1rpnD1 LEU 305 HD23 0.25 0.01 -0.03 -0.04 0.89 1.09 1rpnD1 ASP 306 H 0.03 0.12 -0.13 -0.55 8.40 7.87 1rpnD1 ASP 306 HA -0.01 0.09 0.32 -0.75 4.63 4.29 1rpnD1 ASP 306 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 1rpnD1 ASP 306 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 1rpnD1 GLU 307 H -0.02 0.06 -0.27 -0.55 8.60 7.82 1rpnD1 GLU 307 HA -0.06 0.13 0.42 -0.75 4.29 4.03 1rpnD1 LEU 308 H -0.06 0.54 -0.27 -0.55 8.37 8.03 1rpnD1 LEU 308 HA -0.19 -0.01 0.31 -0.75 4.35 3.70 1rpnD1 LEU 308 HB2 -0.01 0.02 -0.13 -0.04 1.64 1.48 1rpnD1 LEU 308 HB3 -0.04 0.14 0.12 -0.04 1.64 1.83 1rpnD1 LEU 308 HG -0.09 -0.01 -0.36 -0.04 1.64 1.15 1rpnD1 LEU 308 HD13 0.07 -0.06 -0.25 -0.04 0.93 0.65 1rpnD1 LEU 308 HD23 0.05 -0.05 -0.32 -0.04 0.89 0.52 1rpnD1 ILE 309 H -0.10 0.82 -0.02 -0.55 8.25 8.40 1rpnD1 ILE 309 HA -0.17 -0.06 0.34 -0.75 4.18 3.53 1rpnD1 ILE 309 HB -0.10 0.12 0.03 -0.04 1.89 1.90 1rpnD1 ILE 309 HG12 -0.25 -0.08 -0.01 -0.04 1.49 1.11 1rpnD1 ILE 309 HG13 -0.16 0.07 0.05 -0.04 1.21 1.13 1rpnD1 ILE 309 HG23 -0.14 0.01 -0.18 -0.04 0.93 0.57 1rpnD1 ILE 309 HD13 -0.13 0.00 -0.06 -0.04 0.88 0.66 1rpnD1 ARG 310 H -0.15 0.48 -0.33 -0.55 8.46 7.90 1rpnD1 ARG 310 HA -0.70 0.07 0.42 -0.75 4.34 3.38 1rpnD1 MET 311 H -0.18 0.61 -0.04 -0.55 8.47 8.31 1rpnD1 MET 311 HA -0.12 0.08 0.44 -0.75 4.52 4.16 1rpnD1 MET 311 HB2 -0.12 -0.02 0.09 -0.04 2.15 2.06 1rpnD1 MET 311 HB3 -0.17 0.04 0.12 -0.04 2.03 1.98 1rpnD1 MET 311 HG2 -0.19 0.30 0.25 -0.04 2.63 2.94 1rpnD1 MET 311 HG3 -0.12 -0.10 -0.13 -0.04 2.56 2.17 1rpnD1 MET 311 HE3 -0.11 -0.00 0.01 -0.04 2.10 1.96 1rpnD1 MET 312 H -0.14 0.48 -0.28 -0.55 8.47 7.98 1rpnD1 MET 312 HA -0.04 -0.01 0.42 -0.75 4.52 4.14 1rpnD1 MET 312 HB2 -0.13 0.11 0.10 -0.04 2.15 2.18 1rpnD1 MET 312 HB3 -0.08 -0.03 -0.09 -0.04 2.03 1.79 1rpnD1 MET 312 HG2 0.00 -0.10 -0.57 -0.04 2.63 1.92 1rpnD1 MET 312 HG3 -0.06 0.23 -0.12 -0.04 2.56 2.56 1rpnD1 MET 312 HE3 -0.05 0.02 -0.19 -0.04 2.10 1.84 1rpnD1 VAL 313 H -0.20 0.76 -0.00 -0.55 8.24 8.24 1rpnD1 VAL 313 HA -0.14 0.01 0.44 -0.75 4.13 3.69 1rpnD1 VAL 313 HB -0.38 0.10 0.18 -0.04 2.12 1.99 1rpnD1 VAL 313 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.71 1rpnD1 VAL 313 HG23 -0.18 0.04 0.08 -0.04 0.95 0.85 1rpnD1 GLU 314 H -0.19 0.64 -0.11 -0.55 8.60 8.40 1rpnD1 GLU 314 HA -0.03 0.05 0.40 -0.75 4.29 3.95 1rpnD1 ALA 315 H -0.06 0.46 -0.28 -0.55 8.40 7.98 1rpnD1 ALA 315 HA -0.00 0.03 0.47 -0.75 4.34 4.09 1rpnD1 ALA 315 HB3 0.02 0.01 0.17 -0.04 1.41 1.57 1rpnD1 ASP 316 H -0.05 0.61 -0.08 -0.55 8.40 8.32 1rpnD1 ASP 316 HA -0.05 -0.01 0.49 -0.75 4.63 4.31 1rpnD1 ASP 316 HB2 -0.09 0.14 0.08 -0.04 2.71 2.79 1rpnD1 ASP 316 HB3 -0.09 -0.02 0.02 -0.04 2.70 2.58 1rpnD1 LEU 317 H -0.06 0.60 -0.17 -0.55 8.37 8.20 1rpnD1 LEU 317 HA -0.05 0.02 0.43 -0.75 4.35 4.00 1rpnD1 LEU 317 HB2 -0.03 0.10 0.18 -0.04 1.64 1.85 1rpnD1 LEU 317 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.56 1rpnD1 LEU 317 HG -0.06 0.11 0.03 -0.04 1.64 1.68 1rpnD1 LEU 317 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1rpnD1 LEU 317 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 1rpnD1 ARG 318 H -0.03 0.46 -0.17 -0.55 8.46 8.16 1rpnD1 ARG 318 HA -0.02 0.03 0.37 -0.75 4.34 3.97 1rpnD1 ARG 319 H -0.03 0.45 -0.15 -0.55 8.46 8.18 1rpnD1 ARG 319 HA -0.04 0.02 0.40 -0.75 4.34 3.97 1rpnD1 ARG 319 HB2 -0.07 0.04 0.18 -0.04 1.90 2.01 1rpnD1 ARG 319 HB3 -0.10 -0.07 -0.01 -0.04 1.80 1.58 1rpnD1 ARG 319 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.54 1rpnD1 ARG 319 HG3 -0.01 0.19 0.09 -0.04 1.67 1.90 1rpnD1 ARG 319 HD2 -0.04 -0.02 -0.10 -0.04 3.22 3.01 1rpnD1 ARG 319 HD3 -0.15 -0.07 -0.02 -0.04 3.22 2.93 1rpnD1 VAL 320 H -0.06 0.78 -0.02 -0.55 8.24 8.39 1rpnD1 VAL 320 HA -0.06 -0.05 0.40 -0.75 4.13 3.67 1rpnD1 VAL 320 HB -0.06 0.10 0.09 -0.04 2.12 2.21 1rpnD1 VAL 320 HG13 -0.05 -0.00 -0.19 -0.04 0.97 0.69 1rpnD1 VAL 320 HG23 -0.07 -0.01 0.00 -0.04 0.95 0.83 1rpnD1 SER 321 H -0.04 0.66 -0.11 -0.55 8.46 8.42 1rpnD1 SER 321 HA -0.03 0.04 0.40 -0.75 4.49 4.14 1rpnD1 SER 321 HB2 -0.02 -0.08 0.08 -0.04 3.95 3.89 1rpnD1 SER 321 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.97 1rpnD1 ARG 322 H -0.03 0.26 -0.56 -0.55 8.46 7.57 1rpnD1 ARG 322 HA -0.02 0.03 0.56 -0.75 4.34 4.15 1rpnD1 GLU 323 H -0.04 0.33 -0.37 -0.55 8.60 7.98 1rpnD1 GLU 323 HA -0.04 -0.01 0.27 -0.75 4.29 3.75 1rpnD1 GLU 323 HB2 -0.04 0.15 0.13 -0.04 2.09 2.29 1rpnD1 GLU 323 HB3 -0.04 -0.11 0.08 -0.04 1.99 1.87 1rpnD1 GLU 323 HG2 -0.07 -0.10 -0.01 -0.04 2.34 2.12 1rpnD1 GLU 323 HG3 -0.06 0.23 0.22 -0.04 2.34 2.69