============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 2 1.000 16.146 69.446 76.231 -99.200 -91.000 PHE 9 1.000 14.072 73.625 55.307 -99.200 -91.000 PHE 17 1.000 19.529 68.991 49.626 -99.200 -91.000 PHE 23 1.000 13.089 68.532 53.950 -99.200 -91.000 PHE 25 1.000 9.592 57.596 56.266 -99.200 -91.000 HIS 26 0.900 17.686 63.622 58.184 -99.200 -91.000 HIS 27 0.900 11.120 68.104 61.615 -99.200 -91.000 HIS 30 0.900 15.966 58.253 60.860 -99.200 -91.000 HIS 31 0.900 15.838 67.195 64.758 -99.200 -91.000 TYR 34 0.840 18.860 60.802 66.635 -99.200 -91.000 PHE 47 1.000 23.777 65.393 82.175 -99.200 -91.000 PHE 53 1.000 26.933 75.209 75.523 -99.200 -91.000 PHE 64 1.000 28.083 63.583 72.773 -99.200 -91.000 TYR 71 0.840 24.802 71.827 67.873 -99.200 -91.000 HIS 73 0.900 19.670 64.734 62.820 -99.200 -91.000 PHE 75 1.000 25.463 74.644 62.759 -99.200 -91.000 TYR 76 0.840 21.083 68.292 57.108 -99.200 -91.000 TRP 77 1.040 16.390 69.744 60.527 -99.200 -91.000 TRP6 77 1.020 16.377 68.370 58.593 -99.200 -91.000 PHE 99 1.000 39.100 75.774 53.937 -99.200 -91.000 PHE 105 1.000 34.299 75.679 52.762 -99.200 -91.000 PHE 109 1.000 31.162 70.881 53.716 -99.200 -91.000 PHE 117 1.000 33.757 52.552 55.630 -99.200 -91.000 TRP 121 1.040 26.360 64.297 62.209 -99.200 -91.000 TRP6 121 1.020 24.305 65.339 61.644 -99.200 -91.000 TRP 123 1.040 30.593 68.554 62.121 -99.200 -91.000 TRP6 123 1.020 28.739 69.477 63.263 -99.200 -91.000 TYR 126 0.840 36.985 81.368 64.303 -99.200 -91.000 TRP 158 1.040 24.323 59.630 61.105 -99.200 -91.000 TRP6 158 1.020 23.531 57.943 62.572 -99.200 -91.000 HIS 160 0.900 19.333 59.266 59.396 -99.200 -91.000 TYR 162 0.840 23.359 59.437 51.524 -99.200 -91.000 TYR 163 0.840 20.068 53.819 50.393 -99.200 -91.000 HIS 166 0.900 19.474 62.773 46.257 -99.200 -91.000 TYR 173 0.840 22.733 64.399 51.218 -99.200 -91.000 PHE 177 1.000 24.925 70.708 52.659 -99.200 -91.000 TYR 178 0.840 29.381 73.980 48.527 -99.200 -91.000 HIS 180 0.900 18.383 73.735 47.499 -99.200 -91.000 TRP 183 1.040 26.696 79.883 50.756 -99.200 -91.000 TRP6 183 1.020 28.581 78.792 51.658 -99.200 -91.000 HIS 184 0.900 21.226 86.292 56.297 -99.200 -91.000 PHE 185 1.000 22.633 78.760 60.956 -99.200 -91.000 TYR 190 0.840 34.157 84.077 60.148 -99.200 -91.000 TRP 192 1.040 26.139 86.326 66.154 -99.200 -91.000 TRP6 192 1.020 23.958 85.400 66.193 -99.200 -91.000 TYR 203 0.840 21.554 84.358 71.366 -99.200 -91.000 TYR 204 0.840 21.796 77.096 66.411 -99.200 -91.000 HIS 210 0.900 16.092 72.484 71.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ceiA1 MET 1 HA -0.17 -0.10 0.21 -0.75 4.52 3.71 3ceiA1 MET 1 HB2 -0.15 0.01 0.07 -0.04 2.15 2.03 3ceiA1 MET 1 HB3 -0.19 -0.03 0.11 -0.04 2.03 1.87 3ceiA1 MET 1 HG2 -0.06 -0.01 0.01 -0.04 2.63 2.53 3ceiA1 MET 1 HG3 -0.06 -0.04 -0.02 -0.04 2.56 2.40 3ceiA1 MET 1 HE3 -0.01 -0.02 -0.05 -0.04 2.10 1.99 3ceiA1 PHE 2 H 0.09 0.07 0.10 -0.55 8.34 8.04 3ceiA1 PHE 2 HA 0.04 0.28 1.09 -0.75 4.62 5.27 3ceiA1 PHE 2 HB2 -0.02 -0.05 -0.02 -0.04 3.15 3.01 3ceiA1 PHE 2 HB3 -0.04 -0.00 0.06 -0.04 3.06 3.03 3ceiA1 PHE 2 HD2 -0.08 -0.02 -0.02 -0.04 7.28 7.12 3ceiA1 PHE 2 HE2 -0.02 -0.13 -0.03 -0.04 7.38 7.16 3ceiA1 PHE 2 HZ -0.00 0.10 -0.22 -0.04 7.32 7.16 3ceiA1 THR 3 H 0.27 0.27 0.16 -0.55 8.28 8.44 3ceiA1 THR 3 HA 0.07 0.11 0.80 -0.75 4.39 4.62 3ceiA1 THR 3 HB 0.04 0.03 -0.17 -0.04 4.32 4.18 3ceiA1 THR 3 HG23 0.07 0.01 -0.08 -0.04 1.22 1.18 3ceiA1 LEU 4 H -0.00 0.11 0.09 -0.55 8.37 8.02 3ceiA1 LEU 4 HA -0.07 -0.01 0.42 -0.75 4.35 3.94 3ceiA1 LEU 4 HB2 -0.15 -0.03 0.08 -0.04 1.64 1.50 3ceiA1 LEU 4 HB3 -0.10 -0.02 0.10 -0.04 1.64 1.57 3ceiA1 LEU 4 HG -0.17 0.28 -0.27 -0.04 1.64 1.43 3ceiA1 LEU 4 HD13 -0.61 -0.05 -0.11 -0.04 0.93 0.11 3ceiA1 LEU 4 HD23 -0.57 -0.03 -0.09 -0.04 0.89 0.15 3ceiA1 ARG 5 H -0.03 0.04 0.15 -0.55 8.46 8.07 3ceiA1 ARG 5 HA -0.04 0.10 0.40 -0.75 4.34 4.05 3ceiA1 ARG 5 HB2 -0.06 0.07 0.12 -0.04 1.90 1.99 3ceiA1 ARG 5 HB3 -0.09 -0.00 0.12 -0.04 1.80 1.79 3ceiA1 ARG 5 HG2 0.22 -0.11 0.02 -0.04 1.67 1.76 3ceiA1 ARG 5 HG3 0.11 0.02 -0.39 -0.04 1.67 1.36 3ceiA1 ARG 5 HD2 0.17 -0.05 0.04 -0.04 3.22 3.34 3ceiA1 ARG 5 HD3 0.52 -0.06 0.01 -0.04 3.22 3.65 3ceiA1 GLU 6 H -0.08 0.13 0.16 -0.55 8.60 8.26 3ceiA1 GLU 6 HA -0.13 0.02 0.48 -0.75 4.29 3.91 3ceiA1 GLU 6 HB2 -0.09 -0.00 0.13 -0.04 2.09 2.08 3ceiA1 GLU 6 HB3 -0.14 0.03 0.01 -0.04 1.99 1.85 3ceiA1 GLU 6 HG2 -0.12 -0.02 -0.00 -0.04 2.34 2.15 3ceiA1 GLU 6 HG3 -0.21 0.11 0.02 -0.04 2.34 2.22 3ceiA1 LEU 7 H -0.51 0.05 0.15 -0.55 8.37 7.52 3ceiA1 LEU 7 HA -0.83 0.12 0.47 -0.75 4.35 3.36 3ceiA1 LEU 7 HB2 -0.93 -0.06 0.18 -0.04 1.64 0.79 3ceiA1 LEU 7 HB3 -0.96 0.12 0.09 -0.04 1.64 0.85 3ceiA1 LEU 7 HG -1.75 0.04 -0.02 -0.04 1.64 -0.14 3ceiA1 LEU 7 HD13 -1.89 0.02 0.00 -0.04 0.93 -0.98 3ceiA1 LEU 7 HD23 -1.01 -0.03 -0.01 -0.04 0.89 -0.20 3ceiA1 PRO 8 HA -0.23 0.09 0.47 -0.51 4.44 4.26 3ceiA1 PRO 8 HB2 -0.02 0.02 0.17 -0.04 2.28 2.41 3ceiA1 PRO 8 HB3 -0.11 0.02 0.10 -0.04 2.02 1.99 3ceiA1 PRO 8 HG2 -0.03 0.10 -0.07 -0.04 2.03 1.99 3ceiA1 PRO 8 HG3 0.01 0.02 -0.20 -0.04 2.03 1.82 3ceiA1 PRO 8 HD2 -0.78 0.00 0.17 -0.04 3.68 3.04 3ceiA1 PRO 8 HD3 -0.25 0.22 0.18 -0.04 3.65 3.75 3ceiA1 PHE 9 H -0.95 0.22 -0.66 -0.55 8.34 6.41 3ceiA1 PHE 9 HA -0.14 0.07 0.48 -0.75 4.62 4.27 3ceiA1 PHE 9 HB2 -0.14 -0.09 0.07 -0.04 3.15 2.94 3ceiA1 PHE 9 HB3 -0.12 0.19 -0.04 -0.04 3.06 3.05 3ceiA1 PHE 9 HD2 -0.27 0.15 -0.41 -0.04 7.28 6.70 3ceiA1 PHE 9 HE2 -0.67 0.17 -0.08 -0.04 7.38 6.76 3ceiA1 PHE 9 HZ 0.11 -0.03 -0.06 -0.04 7.32 7.30 3ceiA1 ALA 10 H 0.05 0.14 0.13 -0.55 8.40 8.17 3ceiA1 ALA 10 HA -0.14 0.14 0.60 -0.75 4.34 4.18 3ceiA1 ALA 10 HB3 -0.03 0.01 0.09 -0.04 1.41 1.45 3ceiA1 LYS 11 H -0.15 0.18 0.19 -0.55 8.42 8.08 3ceiA1 LYS 11 HA -0.41 0.15 0.32 -0.75 4.32 3.62 3ceiA1 LYS 11 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.90 3ceiA1 LYS 11 HB3 0.08 -0.04 0.13 -0.04 1.79 1.92 3ceiA1 LYS 11 HG2 -0.35 0.02 0.05 -0.04 1.46 1.14 3ceiA1 LYS 11 HG3 -0.27 0.03 0.11 -0.04 1.46 1.29 3ceiA1 LYS 11 HD2 -0.06 0.00 0.04 -0.04 1.69 1.63 3ceiA1 LYS 11 HD3 0.04 0.03 0.04 -0.04 1.68 1.75 3ceiA1 LYS 11 HE2 -0.12 -0.02 -0.09 -0.04 2.99 2.72 3ceiA1 LYS 11 HE3 -0.18 0.04 0.01 -0.04 2.99 2.81 3ceiA1 ASP 12 H -0.00 0.03 -0.38 -0.55 8.40 7.49 3ceiA1 ASP 12 HA 0.09 0.22 0.80 -0.75 4.63 4.99 3ceiA1 ASP 12 HB2 0.04 0.05 0.17 -0.04 2.71 2.92 3ceiA1 ASP 12 HB3 0.03 -0.03 0.02 -0.04 2.70 2.69 3ceiA1 SER 13 H 0.04 0.52 -0.31 -0.55 8.46 8.16 3ceiA1 SER 13 HA 0.03 0.15 0.62 -0.75 4.49 4.53 3ceiA1 SER 13 HB2 -0.00 0.02 0.18 -0.04 3.95 4.10 3ceiA1 SER 13 HB3 0.02 -0.15 0.10 -0.04 3.93 3.86 3ceiA1 MET 14 H 0.10 0.15 -0.31 -0.55 8.47 7.87 3ceiA1 MET 14 HA -0.13 0.30 0.84 -0.75 4.52 4.78 3ceiA1 MET 14 HB2 0.19 0.22 0.10 -0.04 2.15 2.62 3ceiA1 MET 14 HB3 0.03 -0.09 0.17 -0.04 2.03 2.09 3ceiA1 MET 14 HG2 -0.09 -0.09 -0.21 -0.04 2.63 2.20 3ceiA1 MET 14 HG3 0.29 -0.01 -0.11 -0.04 2.56 2.69 3ceiA1 MET 14 HE3 -1.28 -0.03 -0.34 -0.04 2.10 0.41 3ceiA1 GLY 15 H 0.07 0.17 -0.37 -0.55 8.43 7.76 3ceiA1 GLY 15 HA2 0.09 0.04 0.28 -0.51 4.01 3.91 3ceiA1 GLY 15 HA3 0.14 -0.00 0.36 -0.51 4.01 4.00 3ceiA1 ASP 16 H 0.16 0.13 0.15 -0.55 8.40 8.29 3ceiA1 ASP 16 HA 0.10 0.14 0.61 -0.75 4.63 4.73 3ceiA1 ASP 16 HB2 0.14 0.00 0.09 -0.04 2.71 2.90 3ceiA1 ASP 16 HB3 0.14 0.03 0.16 -0.04 2.70 2.99 3ceiA1 PHE 17 H 0.29 0.47 -0.23 -0.55 8.34 8.32 3ceiA1 PHE 17 HA 0.27 0.06 0.56 -0.75 4.62 4.75 3ceiA1 PHE 17 HB2 0.22 -0.03 -0.02 -0.04 3.15 3.28 3ceiA1 PHE 17 HB3 -0.06 0.24 0.14 -0.04 3.06 3.34 3ceiA1 PHE 17 HD2 -0.07 -0.01 -0.03 -0.04 7.28 7.13 3ceiA1 PHE 17 HE2 -0.05 0.03 -0.04 -0.04 7.38 7.27 3ceiA1 PHE 17 HZ 0.39 -0.03 -0.05 -0.04 7.32 7.59 3ceiA1 LEU 18 H 0.00 0.46 0.02 -0.55 8.37 8.31 3ceiA1 LEU 18 HA -0.23 0.06 0.74 -0.75 4.35 4.16 3ceiA1 LEU 18 HB2 -0.40 -0.00 0.01 -0.04 1.64 1.20 3ceiA1 LEU 18 HB3 -0.88 -0.05 -0.01 -0.04 1.64 0.66 3ceiA1 LEU 18 HG -1.91 -0.00 -0.43 -0.04 1.64 -0.75 3ceiA1 LEU 18 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.68 3ceiA1 LEU 18 HD23 -0.12 0.02 0.11 -0.04 0.89 0.86 3ceiA1 SER 19 H -0.13 0.02 0.09 -0.55 8.46 7.89 3ceiA1 SER 19 HA 0.05 0.34 0.73 -0.75 4.49 4.86 3ceiA1 SER 19 HB2 0.03 0.05 0.13 -0.04 3.95 4.11 3ceiA1 SER 19 HB3 -0.02 0.13 0.02 -0.04 3.93 4.02 3ceiA1 PRO 20 HA 0.30 0.16 0.45 -0.51 4.44 4.84 3ceiA1 PRO 20 HB2 0.08 -0.00 0.04 -0.04 2.28 2.35 3ceiA1 PRO 20 HB3 0.08 -0.01 0.00 -0.04 2.02 2.05 3ceiA1 PRO 20 HG2 0.06 0.05 0.05 -0.04 2.03 2.14 3ceiA1 PRO 20 HG3 0.10 0.08 -0.16 -0.04 2.03 2.01 3ceiA1 PRO 20 HD2 0.06 0.06 0.21 -0.04 3.68 3.97 3ceiA1 PRO 20 HD3 0.09 0.25 0.25 -0.04 3.65 4.20 3ceiA1 VAL 21 H 0.09 0.17 -0.16 -0.55 8.24 7.79 3ceiA1 VAL 21 HA 0.13 0.09 0.40 -0.75 4.13 4.00 3ceiA1 VAL 21 HB 0.09 -0.02 0.04 -0.04 2.12 2.19 3ceiA1 VAL 21 HG13 0.29 0.02 -0.12 -0.04 0.97 1.12 3ceiA1 VAL 21 HG23 0.08 0.02 0.02 -0.04 0.95 1.04 3ceiA1 ALA 22 H 0.05 0.09 -0.23 -0.55 8.40 7.76 3ceiA1 ALA 22 HA 0.11 0.01 0.36 -0.75 4.34 4.06 3ceiA1 ALA 22 HB3 -0.13 0.08 0.10 -0.04 1.41 1.43 3ceiA1 PHE 23 H 0.10 0.43 -0.35 -0.55 8.34 7.97 3ceiA1 PHE 23 HA 0.17 -0.01 0.47 -0.75 4.62 4.50 3ceiA1 PHE 23 HB2 0.01 0.16 0.19 -0.04 3.15 3.47 3ceiA1 PHE 23 HB3 -0.11 -0.06 0.02 -0.04 3.06 2.88 3ceiA1 PHE 23 HD2 -0.14 0.01 -0.04 -0.04 7.28 7.06 3ceiA1 PHE 23 HE2 0.20 0.05 -0.11 -0.04 7.38 7.47 3ceiA1 PHE 23 HZ 0.07 0.04 -0.11 -0.04 7.32 7.28 3ceiA1 ASP 24 H 0.18 0.49 -0.00 -0.55 8.40 8.52 3ceiA1 ASP 24 HA 0.03 -0.01 0.39 -0.75 4.63 4.29 3ceiA1 ASP 24 HB2 -0.01 0.11 0.20 -0.04 2.71 2.96 3ceiA1 ASP 24 HB3 -0.21 -0.02 0.01 -0.04 2.70 2.45 3ceiA1 PHE 25 H 0.32 0.52 -0.20 -0.55 8.34 8.42 3ceiA1 PHE 25 HA 0.03 0.09 0.61 -0.75 4.62 4.59 3ceiA1 PHE 25 HB2 0.09 0.08 0.13 -0.04 3.15 3.41 3ceiA1 PHE 25 HB3 0.09 -0.04 -0.02 -0.04 3.06 3.05 3ceiA1 PHE 25 HD2 -0.01 0.06 -0.03 -0.04 7.28 7.26 3ceiA1 PHE 25 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 3ceiA1 PHE 25 HZ -0.01 0.01 -0.04 -0.04 7.32 7.25 3ceiA1 HIS 26 H 0.44 0.81 0.15 -0.55 8.41 9.27 3ceiA1 HIS 26 HA 0.30 -0.03 0.39 -0.75 4.63 4.54 3ceiA1 HIS 26 HB2 0.32 0.13 0.17 -0.04 3.26 3.84 3ceiA1 HIS 26 HB3 0.67 -0.02 0.13 -0.04 3.20 3.93 3ceiA1 HIS 26 HD2 0.08 -0.10 0.08 -0.04 6.97 6.98 3ceiA1 HIS 26 HE1 -0.19 0.01 -0.01 -0.04 7.75 7.51 3ceiA1 HIS 27 H 0.47 0.45 0.06 -0.55 8.41 8.84 3ceiA1 HIS 27 HA 0.48 0.04 0.63 -0.75 4.63 5.02 3ceiA1 HIS 27 HB2 -0.41 -0.01 0.08 -0.04 3.26 2.88 3ceiA1 HIS 27 HB3 -0.06 0.15 0.18 -0.04 3.20 3.42 3ceiA1 HIS 27 HD2 0.01 -0.02 -0.06 -0.04 6.97 6.85 3ceiA1 HIS 27 HE1 -0.18 -0.02 -0.06 -0.04 7.75 7.45 3ceiA1 GLY 28 H 0.16 0.40 0.00 -0.55 8.43 8.44 3ceiA1 GLY 28 HA2 -0.15 -0.01 0.34 -0.51 4.01 3.69 3ceiA1 GLY 28 HA3 -0.05 0.16 0.42 -0.51 4.01 4.04 3ceiA1 LYS 29 H 0.00 0.24 -0.43 -0.55 8.42 7.68 3ceiA1 LYS 29 HA -0.14 0.18 1.02 -0.75 4.32 4.63 3ceiA1 LYS 29 HB2 -0.11 0.11 0.22 -0.04 1.87 2.05 3ceiA1 LYS 29 HB3 -0.20 -0.06 0.01 -0.04 1.79 1.49 3ceiA1 LYS 29 HG2 -0.17 -0.01 -0.03 -0.04 1.46 1.22 3ceiA1 LYS 29 HG3 -0.21 0.05 -0.38 -0.04 1.46 0.87 3ceiA1 LYS 29 HD2 -0.65 -0.04 -0.06 -0.04 1.69 0.90 3ceiA1 LYS 29 HD3 -0.09 -0.03 -0.02 -0.04 1.68 1.49 3ceiA1 LYS 29 HE2 -0.43 0.03 -0.09 -0.04 2.99 2.45 3ceiA1 LYS 29 HE3 -0.74 -0.04 -0.07 -0.04 2.99 2.10 3ceiA1 HIS 30 H -0.01 0.62 0.19 -0.55 8.41 8.67 3ceiA1 HIS 30 HA -0.31 0.01 0.43 -0.75 4.63 4.00 3ceiA1 HIS 30 HB2 -0.05 0.29 0.32 -0.04 3.26 3.79 3ceiA1 HIS 30 HB3 -0.38 -0.05 0.03 -0.04 3.20 2.76 3ceiA1 HIS 30 HD2 -0.11 0.04 -0.23 -0.04 6.97 6.62 3ceiA1 HIS 30 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.62 3ceiA1 HIS 31 H 0.18 0.65 0.16 -0.55 8.41 8.85 3ceiA1 HIS 31 HA 0.02 -0.00 0.40 -0.75 4.63 4.29 3ceiA1 HIS 31 HB2 0.19 0.06 0.23 -0.04 3.26 3.70 3ceiA1 HIS 31 HB3 -0.03 0.24 0.20 -0.04 3.20 3.57 3ceiA1 HIS 31 HD2 0.15 -0.10 0.08 -0.04 6.97 7.06 3ceiA1 HIS 31 HE1 0.57 0.03 -0.13 -0.04 7.75 8.17 3ceiA1 GLN 32 H -0.07 0.36 -0.38 -0.55 8.47 7.84 3ceiA1 GLN 32 HA -0.12 -0.03 0.33 -0.75 4.36 3.78 3ceiA1 GLN 32 HB2 -0.17 0.08 0.01 -0.04 2.15 2.02 3ceiA1 GLN 32 HB3 -0.12 0.09 -0.07 -0.04 2.02 1.87 3ceiA1 GLN 32 HG2 -0.09 0.06 0.03 -0.04 2.40 2.35 3ceiA1 GLN 32 HG3 -0.08 -0.09 -0.22 -0.04 2.39 1.97 3ceiA1 GLN 32 HE21 -0.05 -0.05 0.07 -0.04 6.97 6.90 3ceiA1 GLN 32 HE22 -0.04 -0.10 0.10 -0.04 7.69 7.61 3ceiA1 THR 33 H -0.15 0.61 -0.35 -0.55 8.28 7.85 3ceiA1 THR 33 HA -0.08 -0.02 0.44 -0.75 4.39 3.98 3ceiA1 THR 33 HB -0.34 0.15 0.17 -0.04 4.32 4.25 3ceiA1 THR 33 HG23 -0.13 -0.04 -0.07 -0.04 1.22 0.94 3ceiA1 TYR 34 H -0.09 0.50 -0.15 -0.55 8.29 7.99 3ceiA1 TYR 34 HA 0.01 -0.03 0.45 -0.75 4.56 4.24 3ceiA1 TYR 34 HB2 0.07 0.14 0.10 -0.04 3.06 3.33 3ceiA1 TYR 34 HB3 0.02 0.04 0.03 -0.04 2.98 3.03 3ceiA1 TYR 34 HD2 -0.08 -0.02 -0.07 -0.04 7.15 6.93 3ceiA1 TYR 34 HE2 -0.10 -0.05 -0.10 -0.04 6.85 6.56 3ceiA1 VAL 35 H 0.11 0.47 -0.21 -0.55 8.24 8.06 3ceiA1 VAL 35 HA 0.07 0.01 0.35 -0.75 4.13 3.81 3ceiA1 VAL 35 HB 0.01 0.20 0.16 -0.04 2.12 2.46 3ceiA1 VAL 35 HG13 0.09 -0.06 -0.31 -0.04 0.97 0.65 3ceiA1 VAL 35 HG23 0.03 0.03 -0.07 -0.04 0.95 0.89 3ceiA1 ASN 36 H 0.02 0.58 -0.01 -0.55 8.53 8.57 3ceiA1 ASN 36 HA 0.04 0.03 0.40 -0.75 4.76 4.47 3ceiA1 ASN 36 HB2 -0.01 0.07 0.14 -0.04 2.88 3.04 3ceiA1 ASN 36 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 3ceiA1 ASN 36 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 3ceiA1 ASN 36 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.62 3ceiA1 ASN 37 H 0.05 0.67 -0.21 -0.55 8.53 8.49 3ceiA1 ASN 37 HA 0.05 -0.01 0.39 -0.75 4.76 4.43 3ceiA1 ASN 37 HB2 0.11 0.08 0.16 -0.04 2.88 3.18 3ceiA1 ASN 37 HB3 0.08 -0.10 -0.03 -0.04 2.79 2.70 3ceiA1 ASN 37 HD21 -0.00 -0.07 -0.07 -0.04 7.03 6.85 3ceiA1 ASN 37 HD22 0.11 -0.06 -0.08 -0.04 7.74 7.67 3ceiA1 LEU 38 H 0.08 0.65 -0.15 -0.55 8.37 8.40 3ceiA1 LEU 38 HA 0.05 -0.06 0.38 -0.75 4.35 3.96 3ceiA1 LEU 38 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.60 3ceiA1 LEU 38 HB3 0.04 0.11 0.12 -0.04 1.64 1.88 3ceiA1 LEU 38 HG 0.10 0.03 -0.21 -0.04 1.64 1.52 3ceiA1 LEU 38 HD13 -0.05 -0.03 0.03 -0.04 0.93 0.84 3ceiA1 LEU 38 HD23 -0.35 -0.01 -0.08 -0.04 0.89 0.41 3ceiA1 ASN 39 H 0.11 0.65 -0.07 -0.55 8.53 8.68 3ceiA1 ASN 39 HA 0.14 0.02 0.37 -0.75 4.76 4.54 3ceiA1 ASN 39 HB2 0.07 0.09 0.18 -0.04 2.88 3.19 3ceiA1 ASN 39 HB3 0.06 -0.04 0.03 -0.04 2.79 2.79 3ceiA1 ASN 39 HD21 0.11 0.53 0.10 -0.04 7.03 7.74 3ceiA1 ASN 39 HD22 0.07 -0.09 -0.03 -0.04 7.74 7.64 3ceiA1 ASN 40 H 0.06 0.57 -0.16 -0.55 8.53 8.45 3ceiA1 ASN 40 HA 0.04 -0.00 0.42 -0.75 4.76 4.47 3ceiA1 ASN 40 HB2 0.04 0.09 0.15 -0.04 2.88 3.12 3ceiA1 ASN 40 HB3 0.04 -0.07 0.03 -0.04 2.79 2.75 3ceiA1 ASN 40 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.92 3ceiA1 ASN 40 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.63 3ceiA1 LEU 41 H 0.07 0.55 -0.14 -0.55 8.37 8.30 3ceiA1 LEU 41 HA 0.06 0.04 0.49 -0.75 4.35 4.19 3ceiA1 LEU 41 HB2 0.07 0.10 0.14 -0.04 1.64 1.91 3ceiA1 LEU 41 HB3 0.08 -0.15 -0.01 -0.04 1.64 1.52 3ceiA1 LEU 41 HG 0.06 0.21 0.03 -0.04 1.64 1.90 3ceiA1 LEU 41 HD13 0.07 -0.06 -0.19 -0.04 0.93 0.71 3ceiA1 LEU 41 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 3ceiA1 ILE 42 H 0.10 0.60 -0.09 -0.55 8.25 8.31 3ceiA1 ILE 42 HA 0.15 -0.01 0.54 -0.75 4.18 4.11 3ceiA1 ILE 42 HB 0.19 -0.16 -0.32 -0.04 1.89 1.55 3ceiA1 ILE 42 HG12 0.13 0.27 0.11 -0.04 1.49 1.96 3ceiA1 ILE 42 HG13 0.10 -0.01 -0.18 -0.04 1.21 1.08 3ceiA1 ILE 42 HG23 0.17 -0.00 -0.08 -0.04 0.93 0.97 3ceiA1 ILE 42 HD13 0.22 0.03 -0.04 -0.04 0.88 1.04 3ceiA1 LYS 43 H 0.07 0.34 -0.29 -0.55 8.42 7.99 3ceiA1 LYS 43 HA 0.04 -0.07 0.42 -0.75 4.32 3.97 3ceiA1 LYS 43 HB2 0.04 0.19 0.19 -0.04 1.87 2.25 3ceiA1 LYS 43 HB3 0.03 -0.01 0.09 -0.04 1.79 1.86 3ceiA1 LYS 43 HG2 0.02 0.02 0.06 -0.04 1.46 1.52 3ceiA1 LYS 43 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 3ceiA1 LYS 43 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 3ceiA1 LYS 43 HD3 0.02 -0.09 0.07 -0.04 1.68 1.64 3ceiA1 LYS 43 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 3ceiA1 LYS 43 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 3ceiA1 GLY 44 H 0.03 0.07 0.28 -0.55 8.43 8.27 3ceiA1 GLY 44 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 3ceiA1 GLY 44 HA3 0.02 0.09 0.55 -0.51 4.01 4.16 3ceiA1 THR 45 H 0.05 0.40 0.14 -0.55 8.28 8.32 3ceiA1 THR 45 HA 0.01 0.24 0.98 -0.75 4.39 4.86 3ceiA1 THR 45 HB 0.04 -0.20 0.19 -0.04 4.32 4.31 3ceiA1 THR 45 HG23 0.07 0.07 -0.19 -0.04 1.22 1.13 3ceiA1 ASP 46 H -0.10 0.20 0.17 -0.55 8.40 8.11 3ceiA1 ASP 46 HA -0.10 0.11 0.42 -0.75 4.63 4.30 3ceiA1 ASP 46 HB2 -0.36 -0.02 0.14 -0.04 2.71 2.43 3ceiA1 ASP 46 HB3 -0.53 0.04 -0.07 -0.04 2.70 2.10 3ceiA1 PHE 47 H 0.04 0.08 -0.35 -0.55 8.34 7.55 3ceiA1 PHE 47 HA 0.06 0.14 0.69 -0.75 4.62 4.75 3ceiA1 PHE 47 HB2 0.06 0.04 -0.02 -0.04 3.15 3.19 3ceiA1 PHE 47 HB3 0.08 0.05 0.04 -0.04 3.06 3.19 3ceiA1 PHE 47 HD2 0.05 0.02 -0.06 -0.04 7.28 7.25 3ceiA1 PHE 47 HE2 0.03 0.01 -0.10 -0.04 7.38 7.28 3ceiA1 PHE 47 HZ 0.02 0.11 -0.27 -0.04 7.32 7.14 3ceiA1 GLU 48 H 0.09 0.44 -0.31 -0.55 8.60 8.28 3ceiA1 GLU 48 HA 0.10 0.06 0.27 -0.75 4.29 3.96 3ceiA1 GLU 48 HB2 0.05 -0.07 0.29 -0.04 2.09 2.32 3ceiA1 GLU 48 HB3 0.03 -0.03 0.18 -0.04 1.99 2.13 3ceiA1 GLU 48 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 3ceiA1 GLU 48 HG3 0.02 0.07 -0.01 -0.04 2.34 2.39 3ceiA1 LYS 49 H 0.05 0.08 -0.19 -0.55 8.42 7.81 3ceiA1 LYS 49 HA 0.00 0.28 0.66 -0.75 4.32 4.51 3ceiA1 LYS 49 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 3ceiA1 LYS 49 HB3 0.02 -0.01 0.15 -0.04 1.79 1.91 3ceiA1 LYS 49 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.46 3ceiA1 LYS 49 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.28 3ceiA1 LYS 49 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 3ceiA1 LYS 49 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3ceiA1 LYS 49 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3ceiA1 LYS 49 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 3ceiA1 SER 50 H 0.16 0.35 -0.64 -0.55 8.46 7.78 3ceiA1 SER 50 HA 0.13 0.06 0.58 -0.75 4.49 4.50 3ceiA1 SER 50 HB2 0.33 0.09 0.04 -0.04 3.95 4.37 3ceiA1 SER 50 HB3 0.25 -0.14 0.10 -0.04 3.93 4.10 3ceiA1 SER 51 H 0.17 0.02 0.17 -0.55 8.46 8.28 3ceiA1 SER 51 HA 0.26 0.30 0.62 -0.75 4.49 4.93 3ceiA1 SER 51 HB2 0.19 0.03 0.14 -0.04 3.95 4.27 3ceiA1 SER 51 HB3 0.15 0.14 0.13 -0.04 3.93 4.31 3ceiA1 LEU 52 H 0.30 0.27 0.12 -0.55 8.37 8.52 3ceiA1 LEU 52 HA -0.20 0.12 0.31 -0.75 4.35 3.83 3ceiA1 LEU 52 HB2 -0.48 0.12 0.10 -0.04 1.64 1.34 3ceiA1 LEU 52 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 3ceiA1 LEU 52 HG -0.16 -0.05 -0.15 -0.04 1.64 1.24 3ceiA1 LEU 52 HD13 -0.61 0.02 0.03 -0.04 0.93 0.33 3ceiA1 LEU 52 HD23 -0.30 0.02 -0.06 -0.04 0.89 0.50 3ceiA1 PHE 53 H 0.23 0.11 -0.16 -0.55 8.34 7.97 3ceiA1 PHE 53 HA -0.06 0.08 0.28 -0.75 4.62 4.17 3ceiA1 PHE 53 HB2 0.04 0.03 0.10 -0.04 3.15 3.28 3ceiA1 PHE 53 HB3 0.05 -0.02 0.04 -0.04 3.06 3.09 3ceiA1 PHE 53 HD2 0.00 0.01 -0.23 -0.04 7.28 7.03 3ceiA1 PHE 53 HE2 -0.00 0.03 -0.06 -0.04 7.38 7.30 3ceiA1 PHE 53 HZ 0.00 0.04 -0.04 -0.04 7.32 7.28 3ceiA1 ALA 54 H 0.20 0.02 -0.42 -0.55 8.40 7.66 3ceiA1 ALA 54 HA 0.08 0.07 0.34 -0.75 4.34 4.07 3ceiA1 ALA 54 HB3 0.18 0.05 0.10 -0.04 1.41 1.70 3ceiA1 ILE 55 H 0.02 0.63 -0.05 -0.55 8.25 8.29 3ceiA1 ILE 55 HA -0.50 -0.04 0.32 -0.75 4.18 3.21 3ceiA1 ILE 55 HB -0.19 0.07 0.05 -0.04 1.89 1.78 3ceiA1 ILE 55 HG12 -0.14 -0.11 -0.02 -0.04 1.49 1.19 3ceiA1 ILE 55 HG13 0.10 0.10 -0.08 -0.04 1.21 1.29 3ceiA1 ILE 55 HG23 -0.47 -0.02 -0.16 -0.04 0.93 0.24 3ceiA1 ILE 55 HD13 0.15 0.05 -0.15 -0.04 0.88 0.90 3ceiA1 LEU 56 H -0.18 0.82 -0.23 -0.55 8.37 8.24 3ceiA1 LEU 56 HA -0.12 -0.04 0.32 -0.75 4.35 3.75 3ceiA1 LEU 56 HB2 -0.22 -0.01 -0.06 -0.04 1.64 1.31 3ceiA1 LEU 56 HB3 -0.32 0.06 0.07 -0.04 1.64 1.41 3ceiA1 LEU 56 HG -0.23 0.03 -0.34 -0.04 1.64 1.06 3ceiA1 LEU 56 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.60 3ceiA1 LEU 56 HD23 -0.51 -0.03 -0.10 -0.04 0.89 0.21 3ceiA1 THR 57 H -0.32 0.56 -0.13 -0.55 8.28 7.83 3ceiA1 THR 57 HA -0.17 0.06 0.58 -0.75 4.39 4.11 3ceiA1 THR 57 HB -0.21 -0.04 0.10 -0.04 4.32 4.12 3ceiA1 THR 57 HG23 -0.74 -0.03 -0.02 -0.04 1.22 0.39 3ceiA1 LYS 58 H -0.08 0.20 -0.28 -0.55 8.42 7.71 3ceiA1 LYS 58 HA 0.01 0.22 1.11 -0.75 4.32 4.90 3ceiA1 LYS 58 HB2 0.24 -0.01 -0.03 -0.04 1.87 2.04 3ceiA1 LYS 58 HB3 0.20 -0.08 -0.00 -0.04 1.79 1.86 3ceiA1 LYS 58 HG2 0.05 0.01 -0.11 -0.04 1.46 1.37 3ceiA1 LYS 58 HG3 0.02 0.04 -0.19 -0.04 1.46 1.28 3ceiA1 LYS 58 HD2 0.20 -0.05 -0.11 -0.04 1.69 1.70 3ceiA1 LYS 58 HD3 0.12 -0.03 -0.06 -0.04 1.68 1.67 3ceiA1 LYS 58 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 3ceiA1 LYS 58 HE3 0.09 -0.01 -0.04 -0.04 2.99 2.99 3ceiA1 SER 59 H -0.13 0.55 0.12 -0.55 8.46 8.45 3ceiA1 SER 59 HA 0.14 0.06 0.48 -0.75 4.49 4.42 3ceiA1 SER 59 HB2 -0.17 -0.17 0.12 -0.04 3.95 3.69 3ceiA1 SER 59 HB3 -0.97 -0.04 0.10 -0.04 3.93 2.98 3ceiA1 SER 60 H 0.07 0.21 0.21 -0.55 8.46 8.41 3ceiA1 SER 60 HA -0.06 0.16 0.47 -0.75 4.49 4.30 3ceiA1 SER 60 HB2 -0.05 -0.11 0.17 -0.04 3.95 3.92 3ceiA1 SER 60 HB3 -0.08 0.25 -0.10 -0.04 3.93 3.96 3ceiA1 GLY 61 H 0.05 0.19 0.14 -0.55 8.43 8.26 3ceiA1 GLY 61 HA2 0.08 0.11 0.35 -0.51 4.01 4.04 3ceiA1 GLY 61 HA3 0.08 0.08 0.48 -0.51 4.01 4.14 3ceiA1 GLY 62 H 0.09 0.21 0.21 -0.55 8.43 8.38 3ceiA1 GLY 62 HA2 0.11 0.05 0.41 -0.51 4.01 4.07 3ceiA1 GLY 62 HA3 0.09 0.13 0.34 -0.51 4.01 4.05 3ceiA1 VAL 63 H 0.08 0.16 -0.05 -0.55 8.24 7.88 3ceiA1 VAL 63 HA 0.02 0.09 0.33 -0.75 4.13 3.81 3ceiA1 VAL 63 HB 0.04 0.10 0.13 -0.04 2.12 2.36 3ceiA1 VAL 63 HG13 -0.20 0.01 -0.15 -0.04 0.97 0.60 3ceiA1 VAL 63 HG23 0.11 0.00 0.00 -0.04 0.95 1.02 3ceiA1 PHE 64 H 0.16 0.30 -0.64 -0.55 8.34 7.60 3ceiA1 PHE 64 HA -0.12 0.10 0.23 -0.75 4.62 4.08 3ceiA1 PHE 64 HB2 -0.07 0.02 -0.44 -0.04 3.15 2.63 3ceiA1 PHE 64 HB3 -0.02 0.04 -0.19 -0.04 3.06 2.85 3ceiA1 PHE 64 HD2 -0.06 0.04 -0.16 -0.04 7.28 7.06 3ceiA1 PHE 64 HE2 -0.05 0.06 -0.10 -0.04 7.38 7.25 3ceiA1 PHE 64 HZ -0.06 -0.10 -0.04 -0.04 7.32 7.08 3ceiA1 ASN 65 H 0.14 0.51 -0.15 -0.55 8.53 8.48 3ceiA1 ASN 65 HA -0.07 -0.02 0.30 -0.75 4.76 4.21 3ceiA1 ASN 65 HB2 0.10 0.07 0.17 -0.04 2.88 3.18 3ceiA1 ASN 65 HB3 0.11 -0.02 -0.03 -0.04 2.79 2.81 3ceiA1 ASN 65 HD21 0.16 -0.02 -0.06 -0.04 7.03 7.06 3ceiA1 ASN 65 HD22 0.15 -0.00 -0.04 -0.04 7.74 7.80 3ceiA1 ASN 66 H -0.02 0.61 -0.19 -0.55 8.53 8.40 3ceiA1 ASN 66 HA -0.10 -0.02 0.40 -0.75 4.76 4.29 3ceiA1 ASN 66 HB2 0.01 0.09 0.08 -0.04 2.88 3.01 3ceiA1 ASN 66 HB3 0.06 0.12 0.04 -0.04 2.79 2.96 3ceiA1 ASN 66 HD21 0.11 -0.07 -0.05 -0.04 7.03 6.98 3ceiA1 ASN 66 HD22 0.07 0.22 -0.10 -0.04 7.74 7.88 3ceiA1 ALA 67 H -0.18 0.62 -0.10 -0.55 8.40 8.20 3ceiA1 ALA 67 HA -0.23 -0.01 0.34 -0.75 4.34 3.69 3ceiA1 ALA 67 HB3 -0.26 0.00 0.00 -0.04 1.41 1.12 3ceiA1 ALA 68 H -0.60 0.83 -0.06 -0.55 8.40 8.02 3ceiA1 ALA 68 HA -0.25 -0.06 0.41 -0.75 4.34 3.69 3ceiA1 ALA 68 HB3 -0.81 0.04 0.04 -0.04 1.41 0.64 3ceiA1 GLN 69 H -0.35 0.64 -0.12 -0.55 8.47 8.10 3ceiA1 GLN 69 HA -0.23 -0.01 0.39 -0.75 4.36 3.77 3ceiA1 GLN 69 HB2 -0.97 0.11 0.15 -0.04 2.15 1.41 3ceiA1 GLN 69 HB3 -1.39 -0.08 -0.02 -0.04 2.02 0.48 3ceiA1 GLN 69 HG2 -0.28 0.15 0.06 -0.04 2.40 2.29 3ceiA1 GLN 69 HG3 -0.92 -0.09 -0.05 -0.04 2.39 1.30 3ceiA1 GLN 69 HE21 -0.56 -0.02 -0.07 -0.04 6.97 6.27 3ceiA1 GLN 69 HE22 -0.56 -0.03 -0.07 -0.04 7.69 6.99 3ceiA1 ILE 70 H -0.13 0.60 -0.30 -0.55 8.25 7.87 3ceiA1 ILE 70 HA 0.27 -0.01 0.39 -0.75 4.18 4.07 3ceiA1 ILE 70 HB -0.06 0.20 0.15 -0.04 1.89 2.14 3ceiA1 ILE 70 HG12 0.17 -0.09 -0.13 -0.04 1.49 1.41 3ceiA1 ILE 70 HG13 0.04 0.22 -0.05 -0.04 1.21 1.37 3ceiA1 ILE 70 HG23 0.15 -0.03 -0.14 -0.04 0.93 0.87 3ceiA1 ILE 70 HD13 -0.13 0.00 -0.16 -0.04 0.88 0.55 3ceiA1 TYR 71 H 0.08 0.48 -0.11 -0.55 8.29 8.18 3ceiA1 TYR 71 HA 0.19 0.01 0.38 -0.75 4.56 4.39 3ceiA1 TYR 71 HB2 0.01 -0.03 0.05 -0.04 3.06 3.05 3ceiA1 TYR 71 HB3 -0.09 0.14 0.18 -0.04 2.98 3.17 3ceiA1 TYR 71 HD2 0.14 0.03 -0.07 -0.04 7.15 7.21 3ceiA1 TYR 71 HE2 0.16 -0.03 -0.08 -0.04 6.85 6.86 3ceiA1 ASN 72 H -0.17 0.86 -0.01 -0.55 8.53 8.66 3ceiA1 ASN 72 HA -0.60 -0.03 0.30 -0.75 4.76 3.67 3ceiA1 ASN 72 HB2 -1.03 0.06 0.07 -0.04 2.88 1.94 3ceiA1 ASN 72 HB3 -3.14 -0.08 -0.07 -0.04 2.79 -0.54 3ceiA1 ASN 72 HD21 -0.26 0.34 -0.22 -0.04 7.03 6.84 3ceiA1 ASN 72 HD22 -0.57 -0.11 -0.15 -0.04 7.74 6.86 3ceiA1 HIS 73 H -0.15 0.57 -0.29 -0.55 8.41 7.99 3ceiA1 HIS 73 HA -0.28 -0.01 0.46 -0.75 4.63 4.06 3ceiA1 HIS 73 HB2 -0.84 0.18 0.14 -0.04 3.26 2.69 3ceiA1 HIS 73 HB3 -0.78 -0.06 -0.02 -0.04 3.20 2.30 3ceiA1 HIS 73 HD2 -0.56 -0.03 -0.04 -0.04 6.97 6.30 3ceiA1 HIS 73 HE1 0.09 -0.05 -0.04 -0.04 7.75 7.71 3ceiA1 ASP 74 H 0.13 0.56 -0.09 -0.55 8.40 8.44 3ceiA1 ASP 74 HA 0.53 0.00 0.37 -0.75 4.63 4.78 3ceiA1 ASP 74 HB2 0.30 0.11 0.20 -0.04 2.71 3.27 3ceiA1 ASP 74 HB3 0.30 -0.04 -0.03 -0.04 2.70 2.90 3ceiA1 PHE 75 H 0.04 0.67 -0.21 -0.55 8.34 8.30 3ceiA1 PHE 75 HA 0.14 0.02 0.31 -0.75 4.62 4.33 3ceiA1 PHE 75 HB2 -0.52 0.05 0.00 -0.04 3.15 2.64 3ceiA1 PHE 75 HB3 -0.25 0.08 -0.01 -0.04 3.06 2.85 3ceiA1 PHE 75 HD2 -0.12 0.00 -0.21 -0.04 7.28 6.91 3ceiA1 PHE 75 HE2 0.07 -0.08 -0.33 -0.04 7.38 7.00 3ceiA1 PHE 75 HZ 0.07 0.11 -0.65 -0.04 7.32 6.81 3ceiA1 TYR 76 H 0.03 0.49 -0.20 -0.55 8.29 8.06 3ceiA1 TYR 76 HA 0.03 0.03 0.35 -0.75 4.56 4.22 3ceiA1 TYR 76 HB2 0.02 -0.02 0.04 -0.04 3.06 3.06 3ceiA1 TYR 76 HB3 -0.49 0.08 0.23 -0.04 2.98 2.77 3ceiA1 TYR 76 HD2 -0.72 0.12 -0.02 -0.04 7.15 6.49 3ceiA1 TYR 76 HE2 -0.01 0.01 0.02 -0.04 6.85 6.82 3ceiA1 TRP 77 H -0.18 0.70 -0.10 -0.55 7.97 7.84 3ceiA1 TRP 77 HA -0.01 -0.04 0.35 -0.75 4.62 4.17 3ceiA1 TRP 77 HB2 0.03 0.16 0.15 -0.04 3.23 3.52 3ceiA1 TRP 77 HB3 -0.05 -0.07 0.07 -0.04 3.23 3.14 3ceiA1 TRP 77 HD1 0.32 -0.01 -0.13 -0.04 7.22 7.37 3ceiA1 TRP 77 HE1 0.73 -0.06 -0.09 -0.04 10.20 10.73 3ceiA1 TRP 77 HE3 0.22 0.05 -0.04 -0.04 7.59 7.78 3ceiA1 TRP 77 HZ2 0.07 -0.05 -0.22 -0.04 7.44 7.20 3ceiA1 TRP 77 HZ3 0.49 0.01 -0.06 -0.04 7.13 7.54 3ceiA1 TRP 77 HH2 0.19 -0.06 -0.05 -0.04 7.19 7.23 3ceiA1 ASP 78 H -0.05 0.41 -0.20 -0.55 8.40 8.01 3ceiA1 ASP 78 HA -0.22 0.07 0.53 -0.75 4.63 4.25 3ceiA1 ASP 78 HB2 -0.93 0.09 0.11 -0.04 2.71 1.94 3ceiA1 ASP 78 HB3 -2.12 -0.10 0.09 -0.04 2.70 0.52 3ceiA1 CYS 79 H -0.20 0.46 -0.35 -0.55 8.50 7.86 3ceiA1 CYS 79 HA -0.10 -0.02 0.61 -0.75 4.58 4.33 3ceiA1 CYS 79 HB2 0.05 0.25 0.20 -0.04 2.97 3.42 3ceiA1 CYS 79 HB3 -0.04 -0.15 0.18 -0.04 2.97 2.93 3ceiA1 LEU 80 H -0.07 0.42 -0.36 -0.55 8.37 7.81 3ceiA1 LEU 80 HA -0.25 0.24 0.90 -0.75 4.35 4.49 3ceiA1 LEU 80 HB2 0.01 0.10 0.07 -0.04 1.64 1.77 3ceiA1 LEU 80 HB3 -0.18 -0.07 -0.03 -0.04 1.64 1.32 3ceiA1 LEU 80 HG -0.17 0.22 -0.04 -0.04 1.64 1.61 3ceiA1 LEU 80 HD13 0.26 -0.05 -0.07 -0.04 0.93 1.03 3ceiA1 LEU 80 HD23 0.09 -0.00 -0.14 -0.04 0.89 0.80 3ceiA1 SER 81 H -0.19 0.53 0.20 -0.55 8.46 8.46 3ceiA1 SER 81 HA -0.16 0.14 0.70 -0.75 4.49 4.42 3ceiA1 SER 81 HB2 -0.09 -0.02 -0.20 -0.04 3.95 3.60 3ceiA1 SER 81 HB3 -0.11 0.04 -0.26 -0.04 3.93 3.55 3ceiA1 PRO 82 HA -0.05 0.10 0.37 -0.51 4.44 4.35 3ceiA1 PRO 82 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.30 3ceiA1 PRO 82 HB3 -0.01 0.06 0.17 -0.04 2.02 2.21 3ceiA1 PRO 82 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 3ceiA1 PRO 82 HG3 -0.11 -0.03 0.04 -0.04 2.03 1.90 3ceiA1 PRO 82 HD2 -0.04 0.10 0.21 -0.04 3.68 3.92 3ceiA1 PRO 82 HD3 -0.16 0.19 0.14 -0.04 3.65 3.77 3ceiA1 LYS 83 H -0.00 0.18 -0.48 -0.55 8.42 7.56 3ceiA1 LYS 83 HA -0.04 0.13 0.71 -0.75 4.32 4.36 3ceiA1 LYS 83 HB2 -0.01 -0.04 -0.04 -0.04 1.87 1.73 3ceiA1 LYS 83 HB3 -0.02 0.00 0.07 -0.04 1.79 1.80 3ceiA1 LYS 83 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.35 3ceiA1 LYS 83 HG3 0.03 0.29 -0.54 -0.04 1.46 1.19 3ceiA1 LYS 83 HD2 0.01 -0.00 -0.10 -0.04 1.69 1.55 3ceiA1 LYS 83 HD3 -0.00 -0.05 -0.10 -0.04 1.68 1.49 3ceiA1 LYS 83 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3ceiA1 LYS 83 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3ceiA1 ALA 84 H -0.11 0.16 0.17 -0.55 8.40 8.07 3ceiA1 ALA 84 HA -0.09 0.17 0.30 -0.75 4.34 3.97 3ceiA1 ALA 84 HB3 0.02 0.06 0.15 -0.04 1.41 1.60 3ceiA1 THR 85 H 0.05 0.12 0.35 -0.55 8.28 8.25 3ceiA1 THR 85 HA 0.04 0.22 0.85 -0.75 4.39 4.75 3ceiA1 THR 85 HB 0.10 -0.06 0.20 -0.04 4.32 4.51 3ceiA1 THR 85 HG23 -0.01 0.08 0.03 -0.04 1.22 1.27 3ceiA1 ALA 86 H 0.09 0.11 0.14 -0.55 8.40 8.19 3ceiA1 ALA 86 HA 0.04 0.17 0.59 -0.75 4.34 4.39 3ceiA1 ALA 86 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 3ceiA1 LEU 87 H -0.09 0.14 0.13 -0.55 8.37 8.00 3ceiA1 LEU 87 HA 0.05 0.17 0.67 -0.75 4.35 4.48 3ceiA1 LEU 87 HB2 -0.24 -0.01 0.06 -0.04 1.64 1.41 3ceiA1 LEU 87 HB3 -0.18 -0.00 0.01 -0.04 1.64 1.42 3ceiA1 LEU 87 HG -0.35 0.03 -0.05 -0.04 1.64 1.24 3ceiA1 LEU 87 HD13 -1.05 0.00 -0.01 -0.04 0.93 -0.17 3ceiA1 LEU 87 HD23 -0.73 -0.01 -0.08 -0.04 0.89 0.03 3ceiA1 SER 88 H -0.02 0.13 0.16 -0.55 8.46 8.18 3ceiA1 SER 88 HA -0.01 0.18 0.56 -0.75 4.49 4.47 3ceiA1 SER 88 HB2 -0.01 0.02 0.14 -0.04 3.95 4.07 3ceiA1 SER 88 HB3 -0.03 0.15 0.14 -0.04 3.93 4.14 3ceiA1 ASP 89 H -0.01 0.22 0.17 -0.55 8.40 8.23 3ceiA1 ASP 89 HA -0.04 0.10 0.39 -0.75 4.63 4.33 3ceiA1 ASP 89 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.79 3ceiA1 ASP 89 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 3ceiA1 GLU 90 H 0.02 0.08 -0.19 -0.55 8.60 7.96 3ceiA1 GLU 90 HA 0.05 0.13 0.36 -0.75 4.29 4.08 3ceiA1 GLU 90 HB2 0.25 0.03 -0.06 -0.04 2.09 2.27 3ceiA1 GLU 90 HB3 0.16 0.10 0.03 -0.04 1.99 2.23 3ceiA1 GLU 90 HG2 0.04 0.08 0.03 -0.04 2.34 2.45 3ceiA1 GLU 90 HG3 0.03 -0.17 0.09 -0.04 2.34 2.25 3ceiA1 LEU 91 H -0.01 0.04 -0.18 -0.55 8.37 7.67 3ceiA1 LEU 91 HA -0.61 0.10 0.35 -0.75 4.35 3.43 3ceiA1 LEU 91 HB2 -0.09 0.01 0.11 -0.04 1.64 1.63 3ceiA1 LEU 91 HB3 -0.11 -0.02 0.12 -0.04 1.64 1.59 3ceiA1 LEU 91 HG -0.22 -0.01 -0.28 -0.04 1.64 1.08 3ceiA1 LEU 91 HD13 -0.33 0.02 -0.06 -0.04 0.93 0.52 3ceiA1 LEU 91 HD23 0.11 0.00 -0.13 -0.04 0.89 0.84 3ceiA1 LYS 92 H -0.12 0.59 -0.19 -0.55 8.42 8.14 3ceiA1 LYS 92 HA -0.20 -0.01 0.33 -0.75 4.32 3.68 3ceiA1 LYS 92 HB2 -0.16 -0.01 0.01 -0.04 1.87 1.67 3ceiA1 LYS 92 HB3 -0.09 0.08 0.11 -0.04 1.79 1.85 3ceiA1 LYS 92 HG2 -0.08 0.05 -0.27 -0.04 1.46 1.12 3ceiA1 LYS 92 HG3 -0.13 -0.09 -0.02 -0.04 1.46 1.18 3ceiA1 LYS 92 HD2 -0.13 -0.01 -0.02 -0.04 1.69 1.49 3ceiA1 LYS 92 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.55 3ceiA1 LYS 92 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.89 3ceiA1 LYS 92 HE3 -0.08 -0.07 -0.02 -0.04 2.99 2.78 3ceiA1 GLY 93 H -0.06 0.71 -0.12 -0.55 8.43 8.41 3ceiA1 GLY 93 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 3ceiA1 GLY 93 HA3 -0.02 0.08 0.33 -0.51 4.01 3.89 3ceiA1 ALA 94 H -0.09 0.73 -0.12 -0.55 8.40 8.38 3ceiA1 ALA 94 HA 0.01 0.02 0.40 -0.75 4.34 4.02 3ceiA1 ALA 94 HB3 -0.19 0.01 0.08 -0.04 1.41 1.27 3ceiA1 LEU 95 H -0.15 0.64 -0.18 -0.55 8.37 8.13 3ceiA1 LEU 95 HA 0.07 0.04 0.41 -0.75 4.35 4.12 3ceiA1 LEU 95 HB2 -0.19 0.08 0.09 -0.04 1.64 1.58 3ceiA1 LEU 95 HB3 -0.22 -0.09 -0.09 -0.04 1.64 1.20 3ceiA1 LEU 95 HG -0.32 0.12 -0.04 -0.04 1.64 1.36 3ceiA1 LEU 95 HD13 -0.40 -0.03 -0.12 -0.04 0.93 0.34 3ceiA1 LEU 95 HD23 -0.78 -0.01 -0.10 -0.04 0.89 -0.03 3ceiA1 GLU 96 H -0.03 0.67 -0.10 -0.55 8.60 8.59 3ceiA1 GLU 96 HA 0.06 -0.12 0.07 -0.75 4.29 3.54 3ceiA1 GLU 96 HB2 -0.01 0.13 0.09 -0.04 2.09 2.26 3ceiA1 GLU 96 HB3 0.01 0.07 -0.03 -0.04 1.99 1.99 3ceiA1 GLU 96 HG2 -0.02 -0.27 -0.04 -0.04 2.34 1.97 3ceiA1 GLU 96 HG3 -0.05 0.36 0.04 -0.04 2.34 2.64 3ceiA1 LYS 97 H 0.01 0.53 -0.23 -0.55 8.42 8.18 3ceiA1 LYS 97 HA 0.01 0.04 0.41 -0.75 4.32 4.03 3ceiA1 LYS 97 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 3ceiA1 LYS 97 HB3 0.02 0.08 0.18 -0.04 1.79 2.02 3ceiA1 LYS 97 HG2 -0.00 0.03 -0.26 -0.04 1.46 1.19 3ceiA1 LYS 97 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 3ceiA1 LYS 97 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 3ceiA1 LYS 97 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.61 3ceiA1 LYS 97 HE2 0.07 -0.02 0.01 -0.04 2.99 3.00 3ceiA1 LYS 97 HE3 0.06 0.00 0.05 -0.04 2.99 3.05 3ceiA1 ASP 98 H 0.02 0.58 -0.00 -0.55 8.40 8.46 3ceiA1 ASP 98 HA -0.16 0.10 0.56 -0.75 4.63 4.38 3ceiA1 ASP 98 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 3ceiA1 ASP 98 HB3 -0.38 0.05 0.19 -0.04 2.70 2.52 3ceiA1 PHE 99 H 0.12 0.23 -0.45 -0.55 8.34 7.69 3ceiA1 PHE 99 HA 0.09 0.21 0.91 -0.75 4.62 5.07 3ceiA1 PHE 99 HB2 0.14 0.15 0.00 -0.04 3.15 3.41 3ceiA1 PHE 99 HB3 0.19 -0.14 0.01 -0.04 3.06 3.09 3ceiA1 PHE 99 HD2 0.11 0.00 -0.04 -0.04 7.28 7.31 3ceiA1 PHE 99 HE2 0.16 -0.06 -0.07 -0.04 7.38 7.37 3ceiA1 PHE 99 HZ 0.28 -0.10 -0.16 -0.04 7.32 7.30 3ceiA1 GLY 100 H 0.08 0.55 -0.06 -0.55 8.43 8.47 3ceiA1 GLY 100 HA2 0.04 0.05 0.45 -0.51 4.01 4.05 3ceiA1 GLY 100 HA3 0.08 0.10 0.78 -0.51 4.01 4.46 3ceiA1 SER 101 H 0.15 0.39 -0.37 -0.55 8.46 8.08 3ceiA1 SER 101 HA 0.04 0.14 0.49 -0.75 4.49 4.40 3ceiA1 SER 101 HB2 0.02 -0.07 0.14 -0.04 3.95 4.00 3ceiA1 SER 101 HB3 0.03 0.26 -0.13 -0.04 3.93 4.05 3ceiA1 LEU 102 H -0.00 0.23 0.12 -0.55 8.37 8.17 3ceiA1 LEU 102 HA 0.05 0.12 0.37 -0.75 4.35 4.14 3ceiA1 LEU 102 HB2 -0.05 -0.00 0.11 -0.04 1.64 1.66 3ceiA1 LEU 102 HB3 -0.09 0.07 0.02 -0.04 1.64 1.60 3ceiA1 LEU 102 HG -0.09 -0.01 0.08 -0.04 1.64 1.58 3ceiA1 LEU 102 HD13 -0.22 0.02 0.01 -0.04 0.93 0.70 3ceiA1 LEU 102 HD23 -0.21 0.01 -0.04 -0.04 0.89 0.61 3ceiA1 GLU 103 H 0.02 0.11 -0.13 -0.55 8.60 8.06 3ceiA1 GLU 103 HA 0.00 0.11 0.35 -0.75 4.29 4.00 3ceiA1 GLU 103 HB2 0.01 0.01 -0.01 -0.04 2.09 2.07 3ceiA1 GLU 103 HB3 -0.01 0.07 0.01 -0.04 1.99 2.03 3ceiA1 GLU 103 HG2 -0.01 0.07 0.01 -0.04 2.34 2.38 3ceiA1 GLU 103 HG3 -0.01 0.04 0.01 -0.04 2.34 2.35 3ceiA1 LYS 104 H 0.08 0.08 -0.45 -0.55 8.42 7.58 3ceiA1 LYS 104 HA 0.04 0.07 0.48 -0.75 4.32 4.16 3ceiA1 LYS 104 HB2 0.08 -0.08 0.06 -0.04 1.87 1.89 3ceiA1 LYS 104 HB3 0.17 0.14 0.09 -0.04 1.79 2.15 3ceiA1 LYS 104 HG2 0.12 0.12 0.09 -0.04 1.46 1.75 3ceiA1 LYS 104 HG3 0.18 -0.01 -0.02 -0.04 1.46 1.56 3ceiA1 LYS 104 HD2 0.05 -0.07 0.10 -0.04 1.69 1.72 3ceiA1 LYS 104 HD3 0.05 -0.00 0.02 -0.04 1.68 1.71 3ceiA1 LYS 104 HE2 0.07 -0.07 0.04 -0.04 2.99 3.00 3ceiA1 LYS 104 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 3ceiA1 PHE 105 H 0.21 0.40 -0.16 -0.55 8.34 8.24 3ceiA1 PHE 105 HA -0.23 0.07 0.40 -0.75 4.62 4.11 3ceiA1 PHE 105 HB2 -0.13 0.05 0.04 -0.04 3.15 3.07 3ceiA1 PHE 105 HB3 -0.04 0.10 0.17 -0.04 3.06 3.25 3ceiA1 PHE 105 HD2 -0.92 0.03 -0.07 -0.04 7.28 6.28 3ceiA1 PHE 105 HE2 -0.00 0.01 -0.13 -0.04 7.38 7.22 3ceiA1 PHE 105 HZ 0.06 0.00 -0.13 -0.04 7.32 7.21 3ceiA1 LYS 106 H 0.06 0.59 -0.09 -0.55 8.42 8.42 3ceiA1 LYS 106 HA -0.39 0.01 0.29 -0.75 4.32 3.47 3ceiA1 LYS 106 HB2 -0.21 0.00 0.07 -0.04 1.87 1.69 3ceiA1 LYS 106 HB3 -0.18 0.09 0.13 -0.04 1.79 1.79 3ceiA1 LYS 106 HG2 -0.47 0.01 -0.36 -0.04 1.46 0.61 3ceiA1 LYS 106 HG3 -1.75 -0.02 -0.02 -0.04 1.46 -0.37 3ceiA1 LYS 106 HD2 -0.27 -0.00 -0.04 -0.04 1.69 1.33 3ceiA1 LYS 106 HD3 -0.20 -0.01 -0.03 -0.04 1.68 1.39 3ceiA1 LYS 106 HE2 -0.23 -0.01 -0.06 -0.04 2.99 2.64 3ceiA1 LYS 106 HE3 -0.44 0.02 -0.04 -0.04 2.99 2.49 3ceiA1 GLU 107 H -0.10 0.47 -0.26 -0.55 8.60 8.17 3ceiA1 GLU 107 HA -0.11 -0.02 0.38 -0.75 4.29 3.79 3ceiA1 GLU 107 HB2 -0.04 0.14 0.19 -0.04 2.09 2.33 3ceiA1 GLU 107 HB3 -0.01 0.12 0.18 -0.04 1.99 2.24 3ceiA1 GLU 107 HG2 -0.02 -0.00 -0.08 -0.04 2.34 2.20 3ceiA1 GLU 107 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 3ceiA1 ASP 108 H -0.05 0.73 -0.07 -0.55 8.40 8.45 3ceiA1 ASP 108 HA -0.01 -0.02 0.42 -0.75 4.63 4.27 3ceiA1 ASP 108 HB2 -0.03 0.07 0.16 -0.04 2.71 2.87 3ceiA1 ASP 108 HB3 0.10 -0.06 0.03 -0.04 2.70 2.72 3ceiA1 PHE 109 H -0.24 0.84 -0.06 -0.55 8.34 8.33 3ceiA1 PHE 109 HA -0.16 0.00 0.36 -0.75 4.62 4.07 3ceiA1 PHE 109 HB2 -0.98 -0.01 -0.01 -0.04 3.15 2.12 3ceiA1 PHE 109 HB3 -0.35 0.04 0.08 -0.04 3.06 2.79 3ceiA1 PHE 109 HD2 0.04 0.01 -0.26 -0.04 7.28 7.03 3ceiA1 PHE 109 HE2 0.10 -0.03 -0.32 -0.04 7.38 7.09 3ceiA1 PHE 109 HZ 0.03 0.03 -0.21 -0.04 7.32 7.14 3ceiA1 ILE 110 H -0.02 0.79 -0.04 -0.55 8.25 8.43 3ceiA1 ILE 110 HA 0.01 0.01 0.33 -0.75 4.18 3.78 3ceiA1 ILE 110 HB -0.10 0.12 0.10 -0.04 1.89 1.98 3ceiA1 ILE 110 HG12 0.14 -0.03 -0.05 -0.04 1.49 1.50 3ceiA1 ILE 110 HG13 -0.15 0.11 0.05 -0.04 1.21 1.18 3ceiA1 ILE 110 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 3ceiA1 ILE 110 HD13 -0.17 -0.02 -0.10 -0.04 0.88 0.55 3ceiA1 LYS 111 H -0.07 0.59 -0.16 -0.55 8.42 8.22 3ceiA1 LYS 111 HA -0.05 -0.01 0.39 -0.75 4.32 3.89 3ceiA1 LYS 111 HB2 -0.04 0.03 0.12 -0.04 1.87 1.94 3ceiA1 LYS 111 HB3 -0.04 0.10 0.14 -0.04 1.79 1.95 3ceiA1 LYS 111 HG2 -0.03 -0.02 -0.21 -0.04 1.46 1.16 3ceiA1 LYS 111 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.37 3ceiA1 LYS 111 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 3ceiA1 LYS 111 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 3ceiA1 LYS 111 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 3ceiA1 LYS 111 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3ceiA1 SER 112 H -0.11 0.59 -0.20 -0.55 8.46 8.20 3ceiA1 SER 112 HA -0.05 -0.01 0.40 -0.75 4.49 4.07 3ceiA1 SER 112 HB2 -0.05 0.03 0.07 -0.04 3.95 3.95 3ceiA1 SER 112 HB3 -0.22 0.15 0.08 -0.04 3.93 3.90 3ceiA1 ALA 113 H -0.24 0.47 -0.26 -0.55 8.40 7.83 3ceiA1 ALA 113 HA -0.19 0.00 0.40 -0.75 4.34 3.81 3ceiA1 ALA 113 HB3 -0.28 0.01 0.02 -0.04 1.41 1.12 3ceiA1 THR 114 H -0.10 0.39 -0.32 -0.55 8.28 7.70 3ceiA1 THR 114 HA -0.07 0.01 0.40 -0.75 4.39 3.98 3ceiA1 THR 114 HB -0.05 0.14 0.17 -0.04 4.32 4.53 3ceiA1 THR 114 HG23 -0.03 -0.04 -0.10 -0.04 1.22 1.01 3ceiA1 THR 115 H -0.04 0.39 -0.14 -0.55 8.28 7.94 3ceiA1 THR 115 HA 0.01 0.12 0.58 -0.75 4.39 4.34 3ceiA1 THR 115 HB 0.01 -0.08 0.06 -0.04 4.32 4.27 3ceiA1 THR 115 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 3ceiA1 LEU 116 H -0.04 0.25 -0.42 -0.55 8.37 7.62 3ceiA1 LEU 116 HA 0.02 -0.09 0.33 -0.75 4.35 3.86 3ceiA1 LEU 116 HB2 -0.05 0.13 0.04 -0.04 1.64 1.73 3ceiA1 LEU 116 HB3 -0.07 0.06 -0.06 -0.04 1.64 1.54 3ceiA1 LEU 116 HG 0.02 -0.08 -0.14 -0.04 1.64 1.40 3ceiA1 LEU 116 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.69 3ceiA1 LEU 116 HD23 -0.06 0.02 -0.53 -0.04 0.89 0.28 3ceiA1 PHE 117 H 0.14 0.02 0.18 -0.55 8.34 8.13 3ceiA1 PHE 117 HA -0.06 0.11 0.62 -0.75 4.62 4.54 3ceiA1 PHE 117 HB2 -0.04 0.11 0.12 -0.04 3.15 3.30 3ceiA1 PHE 117 HB3 -0.05 -0.07 0.11 -0.04 3.06 3.01 3ceiA1 PHE 117 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.18 3ceiA1 PHE 117 HE2 -0.04 -0.02 -0.00 -0.04 7.38 7.28 3ceiA1 PHE 117 HZ -0.04 -0.02 0.01 -0.04 7.32 7.22 3ceiA1 GLY 118 H -0.75 0.10 0.16 -0.55 8.43 7.40 3ceiA1 GLY 118 HA2 -0.53 -0.04 0.36 -0.51 4.01 3.29 3ceiA1 GLY 118 HA3 -0.38 0.06 0.56 -0.51 4.01 3.74 3ceiA1 SER 119 H -0.50 0.04 0.19 -0.55 8.46 7.65 3ceiA1 SER 119 HA -0.72 0.15 0.55 -0.75 4.49 3.71 3ceiA1 SER 119 HB2 -1.30 -0.04 0.16 -0.04 3.95 2.72 3ceiA1 SER 119 HB3 -3.16 0.00 0.13 -0.04 3.93 0.86 3ceiA1 GLY 120 H -0.55 0.15 0.08 -0.55 8.43 7.57 3ceiA1 GLY 120 HA2 0.09 0.04 0.34 -0.51 4.01 3.96 3ceiA1 GLY 120 HA3 -0.06 0.26 0.48 -0.51 4.01 4.18 3ceiA1 TRP 121 H 0.32 0.68 0.29 -0.55 7.97 8.72 3ceiA1 TRP 121 HA -0.21 0.17 1.04 -0.75 4.62 4.88 3ceiA1 TRP 121 HB2 0.05 -0.01 -0.02 -0.04 3.23 3.20 3ceiA1 TRP 121 HB3 -0.91 -0.02 -0.04 -0.04 3.23 2.23 3ceiA1 TRP 121 HD1 0.25 0.03 -0.36 -0.04 7.22 7.10 3ceiA1 TRP 121 HE1 0.23 0.13 -0.01 -0.04 10.20 10.51 3ceiA1 TRP 121 HE3 -0.67 0.01 -0.30 -0.04 7.59 6.59 3ceiA1 TRP 121 HZ2 -0.60 -0.01 -0.06 -0.04 7.44 6.74 3ceiA1 TRP 121 HZ3 -0.79 0.03 -0.18 -0.04 7.13 6.15 3ceiA1 TRP 121 HH2 -1.82 -0.01 -0.19 -0.04 7.19 5.14 3ceiA1 ASN 122 H -0.19 0.57 0.28 -0.55 8.53 8.64 3ceiA1 ASN 122 HA 0.01 0.20 1.09 -0.75 4.76 5.31 3ceiA1 ASN 122 HB2 -0.23 0.03 -0.02 -0.04 2.88 2.62 3ceiA1 ASN 122 HB3 -0.39 -0.07 0.15 -0.04 2.79 2.44 3ceiA1 ASN 122 HD21 -1.04 0.02 -0.07 -0.04 7.03 5.90 3ceiA1 ASN 122 HD22 -2.29 -0.10 -0.18 -0.04 7.74 5.13 3ceiA1 TRP 123 H 0.45 0.85 0.32 -0.55 7.97 9.04 3ceiA1 TRP 123 HA 0.34 0.36 1.14 -0.75 4.62 5.70 3ceiA1 TRP 123 HB2 0.14 -0.07 -0.07 -0.04 3.23 3.19 3ceiA1 TRP 123 HB3 0.16 -0.06 -0.00 -0.04 3.23 3.29 3ceiA1 TRP 123 HD1 0.13 0.22 -0.16 -0.04 7.22 7.36 3ceiA1 TRP 123 HE1 0.14 0.09 -0.13 -0.04 10.20 10.26 3ceiA1 TRP 123 HE3 -0.05 0.01 -0.14 -0.04 7.59 7.37 3ceiA1 TRP 123 HZ2 -0.45 0.21 -0.02 -0.04 7.44 7.14 3ceiA1 TRP 123 HZ3 -0.65 0.02 -0.13 -0.04 7.13 6.33 3ceiA1 TRP 123 HH2 -0.42 0.01 -0.08 -0.04 7.19 6.65 3ceiA1 ALA 124 H 0.61 0.49 0.30 -0.55 8.40 9.25 3ceiA1 ALA 124 HA 0.49 0.25 0.74 -0.75 4.34 5.07 3ceiA1 ALA 124 HB3 0.50 -0.02 0.03 -0.04 1.41 1.88 3ceiA1 ALA 125 H 0.29 0.78 0.24 -0.55 8.40 9.17 3ceiA1 ALA 125 HA 0.23 0.22 1.00 -0.75 4.34 5.03 3ceiA1 ALA 125 HB3 0.05 -0.02 -0.29 -0.04 1.41 1.11 3ceiA1 TYR 126 H 0.28 0.73 0.20 -0.55 8.29 8.94 3ceiA1 TYR 126 HA 0.15 0.13 0.59 -0.75 4.56 4.68 3ceiA1 TYR 126 HB2 0.21 0.01 -0.01 -0.04 3.06 3.22 3ceiA1 TYR 126 HB3 0.11 -0.06 0.09 -0.04 2.98 3.08 3ceiA1 TYR 126 HD2 0.16 -0.07 -0.29 -0.04 7.15 6.91 3ceiA1 TYR 126 HE2 0.11 0.09 -0.21 -0.04 6.85 6.80 3ceiA1 ASN 127 H -0.30 0.80 0.30 -0.55 8.53 8.78 3ceiA1 ASN 127 HA -0.11 0.12 0.72 -0.75 4.76 4.73 3ceiA1 ASN 127 HB2 -0.07 0.12 0.09 -0.04 2.88 2.97 3ceiA1 ASN 127 HB3 -0.18 -0.16 0.21 -0.04 2.79 2.62 3ceiA1 ASN 127 HD21 -0.04 0.05 0.01 -0.04 7.03 7.01 3ceiA1 ASN 127 HD22 -0.03 0.07 -0.01 -0.04 7.74 7.73 3ceiA1 LEU 128 H -0.08 0.29 0.23 -0.55 8.37 8.26 3ceiA1 LEU 128 HA -0.10 0.15 0.49 -0.75 4.35 4.14 3ceiA1 LEU 128 HB2 -0.00 0.04 0.20 -0.04 1.64 1.84 3ceiA1 LEU 128 HB3 0.03 0.04 0.04 -0.04 1.64 1.70 3ceiA1 LEU 128 HG 0.07 -0.06 0.10 -0.04 1.64 1.71 3ceiA1 LEU 128 HD13 0.23 0.00 0.01 -0.04 0.93 1.13 3ceiA1 LEU 128 HD23 0.09 0.09 0.08 -0.04 0.89 1.10 3ceiA1 ASP 129 H -0.07 0.05 -0.01 -0.55 8.40 7.82 3ceiA1 ASP 129 HA -0.02 0.17 0.53 -0.75 4.63 4.56 3ceiA1 ASP 129 HB2 -0.04 -0.06 0.07 -0.04 2.71 2.64 3ceiA1 ASP 129 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 3ceiA1 THR 130 H -0.10 -0.05 -0.15 -0.55 8.28 7.44 3ceiA1 THR 130 HA -0.04 0.19 0.57 -0.75 4.39 4.36 3ceiA1 THR 130 HB -0.09 -0.09 0.03 -0.04 4.32 4.13 3ceiA1 THR 130 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.13 3ceiA1 GLN 131 H -0.23 0.20 -0.35 -0.55 8.47 7.54 3ceiA1 GLN 131 HA -0.46 0.10 0.29 -0.75 4.36 3.53 3ceiA1 GLN 131 HB2 0.03 0.19 -0.10 -0.04 2.15 2.23 3ceiA1 GLN 131 HB3 0.16 -0.09 0.17 -0.04 2.02 2.23 3ceiA1 GLN 131 HG2 0.13 -0.02 0.01 -0.04 2.40 2.47 3ceiA1 GLN 131 HG3 -0.01 0.10 -0.34 -0.04 2.39 2.11 3ceiA1 GLN 131 HE21 0.05 -0.05 -0.00 -0.04 6.97 6.92 3ceiA1 GLN 131 HE22 0.09 0.01 0.01 -0.04 7.69 7.76 3ceiA1 LYS 132 H -0.20 -0.03 -0.26 -0.55 8.42 7.37 3ceiA1 LYS 132 HA 0.07 0.20 0.85 -0.75 4.32 4.69 3ceiA1 LYS 132 HB2 -0.04 -0.10 -0.11 -0.04 1.87 1.58 3ceiA1 LYS 132 HB3 -0.02 0.06 -0.13 -0.04 1.79 1.66 3ceiA1 LYS 132 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 3ceiA1 LYS 132 HG3 -0.01 0.14 -0.17 -0.04 1.46 1.39 3ceiA1 LYS 132 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.58 3ceiA1 LYS 132 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.52 3ceiA1 LYS 132 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.87 3ceiA1 LYS 132 HE3 -0.11 0.04 0.04 -0.04 2.99 2.92 3ceiA1 ILE 133 H 0.13 0.20 0.11 -0.55 8.25 8.14 3ceiA1 ILE 133 HA 0.25 0.15 0.71 -0.75 4.18 4.53 3ceiA1 ILE 133 HB 0.33 0.02 0.05 -0.04 1.89 2.24 3ceiA1 ILE 133 HG12 0.37 0.00 -0.19 -0.04 1.49 1.62 3ceiA1 ILE 133 HG13 0.30 -0.00 -0.13 -0.04 1.21 1.33 3ceiA1 ILE 133 HG23 0.28 -0.01 -0.29 -0.04 0.93 0.87 3ceiA1 ILE 133 HD13 -0.20 -0.01 -0.17 -0.04 0.88 0.47 3ceiA1 GLU 134 H 0.22 0.74 0.31 -0.55 8.60 9.32 3ceiA1 GLU 134 HA 0.29 0.21 0.88 -0.75 4.29 4.92 3ceiA1 GLU 134 HB2 0.14 -0.06 -0.06 -0.04 2.09 2.07 3ceiA1 GLU 134 HB3 0.14 0.05 -0.06 -0.04 1.99 2.07 3ceiA1 GLU 134 HG2 0.06 0.05 -0.17 -0.04 2.34 2.23 3ceiA1 GLU 134 HG3 0.06 0.03 -0.19 -0.04 2.34 2.19 3ceiA1 ILE 135 H 0.36 0.22 0.12 -0.55 8.25 8.39 3ceiA1 ILE 135 HA 0.36 0.27 0.91 -0.75 4.18 4.96 3ceiA1 ILE 135 HB 0.26 -0.03 0.15 -0.04 1.89 2.23 3ceiA1 ILE 135 HG12 0.39 0.04 -0.04 -0.04 1.49 1.83 3ceiA1 ILE 135 HG13 0.47 -0.04 -0.11 -0.04 1.21 1.49 3ceiA1 ILE 135 HG23 0.03 0.03 -0.17 -0.04 0.93 0.78 3ceiA1 ILE 135 HD13 -0.09 0.00 -0.16 -0.04 0.88 0.60 3ceiA1 ILE 136 H 0.30 0.46 0.07 -0.55 8.25 8.52 3ceiA1 ILE 136 HA 0.14 0.22 0.99 -0.75 4.18 4.77 3ceiA1 ILE 136 HB 0.17 -0.09 -0.11 -0.04 1.89 1.82 3ceiA1 ILE 136 HG12 0.10 0.08 -0.31 -0.04 1.49 1.32 3ceiA1 ILE 136 HG13 0.17 -0.04 -0.60 -0.04 1.21 0.69 3ceiA1 ILE 136 HG23 0.08 0.01 -0.25 -0.04 0.93 0.73 3ceiA1 ILE 136 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 3ceiA1 GLN 137 H 0.13 0.21 0.14 -0.55 8.47 8.40 3ceiA1 GLN 137 HA 0.24 0.30 1.16 -0.75 4.36 5.30 3ceiA1 GLN 137 HB2 0.07 0.08 0.01 -0.04 2.15 2.27 3ceiA1 GLN 137 HB3 0.04 0.02 -0.07 -0.04 2.02 1.97 3ceiA1 GLN 137 HG2 0.07 -0.06 0.10 -0.04 2.40 2.47 3ceiA1 GLN 137 HG3 0.07 -0.03 -0.02 -0.04 2.39 2.37 3ceiA1 GLN 137 HE21 0.02 0.03 -0.07 -0.04 6.97 6.91 3ceiA1 GLN 137 HE22 0.04 -0.05 -0.03 -0.04 7.69 7.61 3ceiA1 THR 138 H 0.38 0.67 0.30 -0.55 8.28 9.09 3ceiA1 THR 138 HA 0.19 0.16 0.91 -0.75 4.39 4.90 3ceiA1 THR 138 HB 0.27 -0.08 -0.18 -0.04 4.32 4.30 3ceiA1 THR 138 HG23 0.16 -0.03 -0.41 -0.04 1.22 0.90 3ceiA1 SER 139 H 0.16 0.10 0.11 -0.55 8.46 8.28 3ceiA1 SER 139 HA 0.07 0.31 0.88 -0.75 4.49 5.00 3ceiA1 SER 139 HB2 0.05 0.07 0.04 -0.04 3.95 4.07 3ceiA1 SER 139 HB3 0.08 -0.07 0.13 -0.04 3.93 4.03 3ceiA1 ASN 140 H -0.09 0.86 0.14 -0.55 8.53 8.88 3ceiA1 ASN 140 HA -0.02 -0.04 0.20 -0.75 4.76 4.14 3ceiA1 ASN 140 HB2 0.18 0.03 -0.14 -0.04 2.88 2.92 3ceiA1 ASN 140 HB3 0.29 -0.00 0.12 -0.04 2.79 3.15 3ceiA1 ASN 140 HD21 -0.06 0.01 0.01 -0.04 7.03 6.96 3ceiA1 ASN 140 HD22 0.06 -0.01 -0.02 -0.04 7.74 7.73 3ceiA1 ALA 141 H 0.34 0.06 0.21 -0.55 8.40 8.47 3ceiA1 ALA 141 HA 0.46 0.22 0.77 -0.75 4.34 5.03 3ceiA1 ALA 141 HB3 0.11 -0.01 0.05 -0.04 1.41 1.52 3ceiA1 GLN 142 H 0.31 0.37 0.01 -0.55 8.47 8.61 3ceiA1 GLN 142 HA 0.34 0.02 0.29 -0.75 4.36 4.26 3ceiA1 GLN 142 HB2 0.23 -0.05 -0.00 -0.04 2.15 2.28 3ceiA1 GLN 142 HB3 0.13 -0.01 -0.02 -0.04 2.02 2.08 3ceiA1 GLN 142 HG2 0.19 0.07 0.10 -0.04 2.40 2.72 3ceiA1 GLN 142 HG3 0.11 -0.01 0.04 -0.04 2.39 2.49 3ceiA1 GLN 142 HE21 0.25 0.02 -0.06 -0.04 6.97 7.13 3ceiA1 GLN 142 HE22 0.26 -0.06 -0.01 -0.04 7.69 7.84 3ceiA1 THR 143 H 0.09 0.23 0.14 -0.55 8.28 8.19 3ceiA1 THR 143 HA -0.28 0.20 0.58 -0.75 4.39 4.13 3ceiA1 THR 143 HB 0.07 0.20 -0.13 -0.04 4.32 4.42 3ceiA1 THR 143 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 3ceiA1 PRO 144 HA -0.25 0.08 0.29 -0.51 4.44 4.05 3ceiA1 PRO 144 HB2 -0.47 0.08 -0.23 -0.04 2.28 1.62 3ceiA1 PRO 144 HB3 -0.26 0.04 -0.11 -0.04 2.02 1.65 3ceiA1 PRO 144 HG2 -0.97 0.04 -0.13 -0.04 2.03 0.93 3ceiA1 PRO 144 HG3 -0.59 0.06 -0.12 -0.04 2.03 1.34 3ceiA1 PRO 144 HD2 -2.43 0.12 0.06 -0.04 3.68 1.39 3ceiA1 PRO 144 HD3 -1.94 0.20 0.05 -0.04 3.65 1.92 3ceiA1 VAL 145 H -0.41 0.07 -0.51 -0.55 8.24 6.84 3ceiA1 VAL 145 HA -0.14 0.29 0.40 -0.75 4.13 3.92 3ceiA1 VAL 145 HB -0.24 -0.00 -0.03 -0.04 2.12 1.81 3ceiA1 VAL 145 HG13 -0.20 0.01 -0.15 -0.04 0.97 0.59 3ceiA1 VAL 145 HG23 -0.28 0.00 0.02 -0.04 0.95 0.65 3ceiA1 THR 146 H -0.12 0.43 -0.22 -0.55 8.28 7.82 3ceiA1 THR 146 HA -0.10 0.14 0.50 -0.75 4.39 4.17 3ceiA1 THR 146 HB -0.12 0.04 0.15 -0.04 4.32 4.34 3ceiA1 THR 146 HG23 -0.03 0.01 0.03 -0.04 1.22 1.20 3ceiA1 ASP 147 H -0.11 0.65 -0.44 -0.55 8.40 7.96 3ceiA1 ASP 147 HA -0.05 0.19 0.84 -0.75 4.63 4.85 3ceiA1 ASP 147 HB2 -0.08 0.04 0.09 -0.04 2.71 2.71 3ceiA1 ASP 147 HB3 -0.05 -0.04 0.16 -0.04 2.70 2.73 3ceiA1 LYS 148 H -0.06 0.37 -0.36 -0.55 8.42 7.82 3ceiA1 LYS 148 HA -0.01 0.07 0.33 -0.75 4.32 3.96 3ceiA1 LYS 148 HB2 -0.02 0.17 -0.03 -0.04 1.87 1.95 3ceiA1 LYS 148 HB3 0.00 -0.10 0.22 -0.04 1.79 1.87 3ceiA1 LYS 148 HG2 -0.02 0.02 -0.28 -0.04 1.46 1.14 3ceiA1 LYS 148 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.31 3ceiA1 LYS 148 HD2 0.02 -0.07 0.05 -0.04 1.69 1.65 3ceiA1 LYS 148 HD3 -0.01 0.10 0.04 -0.04 1.68 1.77 3ceiA1 LYS 148 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 3ceiA1 LYS 148 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 3ceiA1 LYS 149 H -0.07 0.30 -0.33 -0.55 8.42 7.77 3ceiA1 LYS 149 HA 0.00 0.18 0.94 -0.75 4.32 4.69 3ceiA1 LYS 149 HB2 -0.10 -0.09 -0.21 -0.04 1.87 1.43 3ceiA1 LYS 149 HB3 -0.02 -0.01 -0.23 -0.04 1.79 1.48 3ceiA1 LYS 149 HG2 -0.04 -0.08 -0.10 -0.04 1.46 1.21 3ceiA1 LYS 149 HG3 -0.05 0.27 -0.28 -0.04 1.46 1.36 3ceiA1 LYS 149 HD2 -0.05 -0.05 -0.13 -0.04 1.69 1.42 3ceiA1 LYS 149 HD3 -0.01 -0.03 -0.19 -0.04 1.68 1.41 3ceiA1 LYS 149 HE2 -0.03 -0.08 -0.03 -0.04 2.99 2.81 3ceiA1 LYS 149 HE3 -0.03 0.11 -0.02 -0.04 2.99 3.00 3ceiA1 VAL 150 H 0.11 0.52 0.15 -0.55 8.24 8.47 3ceiA1 VAL 150 HA 0.03 0.23 0.90 -0.75 4.13 4.54 3ceiA1 VAL 150 HB 0.21 -0.07 0.09 -0.04 2.12 2.32 3ceiA1 VAL 150 HG13 0.14 0.05 -0.15 -0.04 0.97 0.96 3ceiA1 VAL 150 HG23 0.14 0.02 -0.23 -0.04 0.95 0.84 3ceiA1 PRO 151 HA 0.11 0.01 0.44 -0.51 4.44 4.49 3ceiA1 PRO 151 HB2 -0.96 0.06 -0.04 -0.04 2.28 1.30 3ceiA1 PRO 151 HB3 -0.08 0.03 -0.05 -0.04 2.02 1.88 3ceiA1 PRO 151 HG2 -0.17 0.04 -0.01 -0.04 2.03 1.85 3ceiA1 PRO 151 HG3 -0.56 -0.05 -0.05 -0.04 2.03 1.33 3ceiA1 PRO 151 HD2 -0.02 0.09 0.15 -0.04 3.68 3.86 3ceiA1 PRO 151 HD3 -0.11 0.36 0.24 -0.04 3.65 4.10 3ceiA1 LEU 152 H 0.35 0.65 0.52 -0.55 8.37 9.34 3ceiA1 LEU 152 HA 0.27 0.17 0.91 -0.75 4.35 4.95 3ceiA1 LEU 152 HB2 0.25 0.06 0.01 -0.04 1.64 1.92 3ceiA1 LEU 152 HB3 0.16 -0.03 0.02 -0.04 1.64 1.75 3ceiA1 LEU 152 HG 0.27 -0.01 -0.13 -0.04 1.64 1.73 3ceiA1 LEU 152 HD13 0.25 -0.02 -0.18 -0.04 0.93 0.94 3ceiA1 LEU 152 HD23 0.19 0.04 -0.30 -0.04 0.89 0.77 3ceiA1 LEU 153 H 0.50 0.22 0.33 -0.55 8.37 8.87 3ceiA1 LEU 153 HA 0.38 0.16 0.60 -0.75 4.35 4.74 3ceiA1 LEU 153 HB2 0.06 0.08 -0.16 -0.04 1.64 1.58 3ceiA1 LEU 153 HB3 0.26 -0.09 -0.03 -0.04 1.64 1.74 3ceiA1 LEU 153 HG 0.16 0.05 -0.34 -0.04 1.64 1.48 3ceiA1 LEU 153 HD13 -0.17 -0.00 0.03 -0.04 0.93 0.75 3ceiA1 LEU 153 HD23 -0.45 -0.02 -0.13 -0.04 0.89 0.25 3ceiA1 VAL 154 H 0.38 0.35 0.15 -0.55 8.24 8.56 3ceiA1 VAL 154 HA 0.19 0.38 0.85 -0.75 4.13 4.79 3ceiA1 VAL 154 HB -0.24 -0.07 -0.30 -0.04 2.12 1.46 3ceiA1 VAL 154 HG13 0.15 0.01 -0.27 -0.04 0.97 0.83 3ceiA1 VAL 154 HG23 -1.29 0.00 -0.21 -0.04 0.95 -0.59 3ceiA1 VAL 155 H -0.08 0.42 0.24 -0.55 8.24 8.27 3ceiA1 VAL 155 HA -0.08 0.15 0.74 -0.75 4.13 4.19 3ceiA1 VAL 155 HB -1.22 0.02 -0.09 -0.04 2.12 0.79 3ceiA1 VAL 155 HG13 -0.20 0.03 -0.01 -0.04 0.97 0.75 3ceiA1 VAL 155 HG23 -0.67 0.05 -0.09 -0.04 0.95 0.20 3ceiA1 ASP 156 H -0.73 0.18 0.10 -0.55 8.40 7.41 3ceiA1 ASP 156 HA -1.33 0.09 0.67 -0.75 4.63 3.30 3ceiA1 ASP 156 HB2 -1.49 0.03 0.08 -0.04 2.71 1.30 3ceiA1 ASP 156 HB3 -0.82 0.03 0.15 -0.04 2.70 2.02 3ceiA1 VAL 157 H -0.57 0.63 0.37 -0.55 8.24 8.12 3ceiA1 VAL 157 HA 0.00 0.26 1.00 -0.75 4.13 4.64 3ceiA1 VAL 157 HB -0.06 0.04 0.12 -0.04 2.12 2.18 3ceiA1 VAL 157 HG13 -0.10 0.03 -0.20 -0.04 0.97 0.67 3ceiA1 VAL 157 HG23 -0.19 -0.01 -0.26 -0.04 0.95 0.45 3ceiA1 TRP 158 H -0.31 0.06 0.07 -0.55 7.97 7.24 3ceiA1 TRP 158 HA -0.44 0.03 0.59 -0.75 4.62 4.04 3ceiA1 TRP 158 HB2 -1.04 0.01 0.08 -0.04 3.23 2.24 3ceiA1 TRP 158 HB3 -0.98 -0.11 0.03 -0.04 3.23 2.12 3ceiA1 TRP 158 HD1 -1.04 0.16 0.14 -0.04 7.22 6.44 3ceiA1 TRP 158 HE1 0.04 0.52 -0.04 -0.04 10.20 10.67 3ceiA1 TRP 158 HE3 -0.20 -0.08 0.03 -0.04 7.59 7.29 3ceiA1 TRP 158 HZ2 0.16 -0.04 -0.22 -0.04 7.44 7.30 3ceiA1 TRP 158 HZ3 0.11 0.01 -0.00 -0.04 7.13 7.21 3ceiA1 TRP 158 HH2 0.16 0.01 -0.04 -0.04 7.19 7.28 3ceiA1 GLU 159 H -0.34 0.13 0.15 -0.55 8.60 7.99 3ceiA1 GLU 159 HA -1.08 0.21 0.30 -0.75 4.29 2.97 3ceiA1 GLU 159 HB2 -0.35 -0.05 0.10 -0.04 2.09 1.76 3ceiA1 GLU 159 HB3 -0.43 0.01 0.03 -0.04 1.99 1.55 3ceiA1 GLU 159 HG2 -0.15 0.11 0.03 -0.04 2.34 2.28 3ceiA1 GLU 159 HG3 -0.27 -0.00 0.08 -0.04 2.34 2.10 3ceiA1 HIS 160 H -0.40 0.09 -0.21 -0.55 8.41 7.34 3ceiA1 HIS 160 HA -0.26 0.02 0.33 -0.75 4.63 3.97 3ceiA1 HIS 160 HB2 -0.35 0.02 0.07 -0.04 3.26 2.96 3ceiA1 HIS 160 HB3 -0.26 0.00 0.06 -0.04 3.20 2.96 3ceiA1 HIS 160 HD2 -1.09 0.07 -0.70 -0.04 6.97 5.20 3ceiA1 HIS 160 HE1 -0.79 0.04 -0.04 -0.04 7.75 6.91 3ceiA1 ALA 161 H -0.61 0.45 -0.67 -0.55 8.40 7.02 3ceiA1 ALA 161 HA -0.41 0.06 0.48 -0.75 4.34 3.71 3ceiA1 ALA 161 HB3 -0.25 0.03 -0.02 -0.04 1.41 1.13 3ceiA1 TYR 162 H -0.68 0.41 -0.17 -0.55 8.29 7.30 3ceiA1 TYR 162 HA -0.17 0.18 0.90 -0.75 4.56 4.71 3ceiA1 TYR 162 HB2 -0.22 -0.05 0.04 -0.04 3.06 2.79 3ceiA1 TYR 162 HB3 -1.70 0.10 -0.23 -0.04 2.98 1.12 3ceiA1 TYR 162 HD2 -0.47 0.05 -0.33 -0.04 7.15 6.36 3ceiA1 TYR 162 HE2 -0.10 0.07 -0.17 -0.04 6.85 6.62 3ceiA1 TYR 163 H -0.24 0.35 0.12 -0.55 8.29 7.96 3ceiA1 TYR 163 HA -0.05 0.25 0.40 -0.75 4.56 4.41 3ceiA1 TYR 163 HB2 -0.31 0.12 0.02 -0.04 3.06 2.85 3ceiA1 TYR 163 HB3 -0.16 -0.01 -0.06 -0.04 2.98 2.71 3ceiA1 TYR 163 HD2 -0.18 0.05 -0.09 -0.04 7.15 6.89 3ceiA1 TYR 163 HE2 -0.03 0.03 -0.13 -0.04 6.85 6.68 3ceiA1 ILE 164 H -0.05 0.13 -0.18 -0.55 8.25 7.60 3ceiA1 ILE 164 HA -0.07 0.09 0.37 -0.75 4.18 3.82 3ceiA1 ILE 164 HB -0.06 -0.01 0.06 -0.04 1.89 1.84 3ceiA1 ILE 164 HG12 -0.16 0.04 -0.01 -0.04 1.49 1.32 3ceiA1 ILE 164 HG13 -0.10 -0.03 0.02 -0.04 1.21 1.05 3ceiA1 ILE 164 HG23 -0.05 -0.00 -0.19 -0.04 0.93 0.65 3ceiA1 ILE 164 HD13 -0.15 0.01 -0.05 -0.04 0.88 0.64 3ceiA1 ASP 165 H -0.14 0.10 -0.16 -0.55 8.40 7.66 3ceiA1 ASP 165 HA -0.20 0.15 0.73 -0.75 4.63 4.55 3ceiA1 ASP 165 HB2 -0.62 0.15 0.03 -0.04 2.71 2.23 3ceiA1 ASP 165 HB3 -0.50 0.10 0.00 -0.04 2.70 2.25 3ceiA1 HIS 166 H -0.09 0.40 -0.05 -0.55 8.41 8.12 3ceiA1 HIS 166 HA -0.02 0.19 0.94 -0.75 4.63 4.99 3ceiA1 HIS 166 HB2 0.10 0.14 -0.06 -0.04 3.26 3.40 3ceiA1 HIS 166 HB3 0.03 -0.08 0.04 -0.04 3.20 3.15 3ceiA1 HIS 166 HD2 0.18 -0.03 0.07 -0.04 6.97 7.15 3ceiA1 HIS 166 HE1 0.16 0.14 0.04 -0.04 7.75 8.04 3ceiA1 LYS 167 H -0.26 0.39 0.03 -0.55 8.42 8.03 3ceiA1 LYS 167 HA -1.45 0.07 0.41 -0.75 4.32 2.60 3ceiA1 LYS 167 HB2 -0.19 0.13 0.01 -0.04 1.87 1.77 3ceiA1 LYS 167 HB3 -0.39 -0.11 0.23 -0.04 1.79 1.48 3ceiA1 LYS 167 HG2 -0.19 0.05 -0.22 -0.04 1.46 1.06 3ceiA1 LYS 167 HG3 -0.14 -0.02 -0.06 -0.04 1.46 1.21 3ceiA1 LYS 167 HD2 -0.21 -0.08 0.04 -0.04 1.69 1.41 3ceiA1 LYS 167 HD3 -0.40 0.18 0.09 -0.04 1.68 1.51 3ceiA1 LYS 167 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.84 3ceiA1 LYS 167 HE3 -0.03 -0.06 0.00 -0.04 2.99 2.87 3ceiA1 ASN 168 H -0.20 0.12 0.21 -0.55 8.53 8.12 3ceiA1 ASN 168 HA 0.25 0.10 0.46 -0.75 4.76 4.82 3ceiA1 ASN 168 HB2 0.10 0.02 0.18 -0.04 2.88 3.13 3ceiA1 ASN 168 HB3 0.14 -0.02 0.13 -0.04 2.79 2.99 3ceiA1 ASN 168 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 3ceiA1 ASN 168 HD22 0.03 0.00 -0.02 -0.04 7.74 7.72 3ceiA1 ALA 169 H -0.01 0.58 -0.31 -0.55 8.40 8.12 3ceiA1 ALA 169 HA -0.02 0.09 0.52 -0.75 4.34 4.18 3ceiA1 ALA 169 HB3 0.02 0.01 0.18 -0.04 1.41 1.58 3ceiA1 ARG 170 H -0.13 0.52 0.04 -0.55 8.46 8.33 3ceiA1 ARG 170 HA -0.81 0.02 0.25 -0.75 4.34 3.04 3ceiA1 ARG 170 HB2 -0.35 0.03 0.09 -0.04 1.90 1.63 3ceiA1 ARG 170 HB3 -0.18 0.06 0.09 -0.04 1.80 1.74 3ceiA1 ARG 170 HG2 -0.20 -0.12 -0.09 -0.04 1.67 1.22 3ceiA1 ARG 170 HG3 -0.76 -0.03 -0.01 -0.04 1.67 0.83 3ceiA1 ARG 170 HD2 -0.10 0.05 0.01 -0.04 3.22 3.14 3ceiA1 ARG 170 HD3 -0.09 0.05 -0.03 -0.04 3.22 3.11 3ceiA1 PRO 171 HA -0.07 0.08 0.40 -0.51 4.44 4.35 3ceiA1 PRO 171 HB2 -0.04 -0.01 -0.00 -0.04 2.28 2.19 3ceiA1 PRO 171 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 3ceiA1 PRO 171 HG2 -0.03 0.05 0.04 -0.04 2.03 2.04 3ceiA1 PRO 171 HG3 -0.05 0.10 0.04 -0.04 2.03 2.07 3ceiA1 PRO 171 HD2 -0.06 0.01 -0.08 -0.04 3.68 3.50 3ceiA1 PRO 171 HD3 -0.09 0.16 0.15 -0.04 3.65 3.83 3ceiA1 VAL 172 H -0.06 0.26 -0.20 -0.55 8.24 7.68 3ceiA1 VAL 172 HA -0.03 0.02 0.45 -0.75 4.13 3.82 3ceiA1 VAL 172 HB -0.04 0.17 0.15 -0.04 2.12 2.36 3ceiA1 VAL 172 HG13 0.02 0.00 -0.08 -0.04 0.97 0.88 3ceiA1 VAL 172 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 3ceiA1 TYR 173 H -0.13 0.43 -0.12 -0.55 8.29 7.93 3ceiA1 TYR 173 HA -0.43 0.06 0.41 -0.75 4.56 3.85 3ceiA1 TYR 173 HB2 -0.32 -0.02 0.05 -0.04 3.06 2.73 3ceiA1 TYR 173 HB3 -0.42 0.10 0.14 -0.04 2.98 2.77 3ceiA1 TYR 173 HD2 -0.05 0.06 -0.02 -0.04 7.15 7.10 3ceiA1 TYR 173 HE2 0.09 0.07 -0.04 -0.04 6.85 6.93 3ceiA1 LEU 174 H -0.08 0.61 -0.18 -0.55 8.37 8.18 3ceiA1 LEU 174 HA -0.26 0.01 0.37 -0.75 4.35 3.72 3ceiA1 LEU 174 HB2 -0.06 0.08 0.12 -0.04 1.64 1.73 3ceiA1 LEU 174 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.49 3ceiA1 LEU 174 HG -0.05 0.18 -0.05 -0.04 1.64 1.69 3ceiA1 LEU 174 HD13 -0.08 0.02 -0.25 -0.04 0.93 0.57 3ceiA1 LEU 174 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 3ceiA1 GLU 175 H -0.04 0.55 -0.12 -0.55 8.60 8.44 3ceiA1 GLU 175 HA 0.02 -0.02 0.41 -0.75 4.29 3.95 3ceiA1 GLU 175 HB2 -0.03 0.02 0.12 -0.04 2.09 2.16 3ceiA1 GLU 175 HB3 -0.02 0.11 0.15 -0.04 1.99 2.19 3ceiA1 GLU 175 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.24 3ceiA1 GLU 175 HG3 -0.01 0.00 -0.16 -0.04 2.34 2.14 3ceiA1 LYS 176 H -0.03 0.54 -0.20 -0.55 8.42 8.18 3ceiA1 LYS 176 HA -0.05 -0.01 0.42 -0.75 4.32 3.93 3ceiA1 LYS 176 HB2 0.20 0.15 0.16 -0.04 1.87 2.34 3ceiA1 LYS 176 HB3 0.24 -0.09 -0.01 -0.04 1.79 1.88 3ceiA1 LYS 176 HG2 0.05 0.16 0.04 -0.04 1.46 1.67 3ceiA1 LYS 176 HG3 0.24 0.07 -0.05 -0.04 1.46 1.68 3ceiA1 LYS 176 HD2 0.15 -0.05 -0.06 -0.04 1.69 1.69 3ceiA1 LYS 176 HD3 0.05 -0.04 -0.07 -0.04 1.68 1.58 3ceiA1 LYS 176 HE2 0.10 -0.00 -0.04 -0.04 2.99 3.01 3ceiA1 LYS 176 HE3 0.17 0.04 -0.10 -0.04 2.99 3.07 3ceiA1 PHE 177 H -0.15 0.57 -0.15 -0.55 8.34 8.06 3ceiA1 PHE 177 HA -1.35 0.00 0.33 -0.75 4.62 2.86 3ceiA1 PHE 177 HB2 -0.31 0.02 0.08 -0.04 3.15 2.89 3ceiA1 PHE 177 HB3 -0.26 0.13 0.22 -0.04 3.06 3.11 3ceiA1 PHE 177 HD2 0.14 0.00 -0.06 -0.04 7.28 7.32 3ceiA1 PHE 177 HE2 -0.03 0.00 -0.07 -0.04 7.38 7.23 3ceiA1 PHE 177 HZ -0.03 0.02 -0.15 -0.04 7.32 7.12 3ceiA1 TYR 178 H 0.23 0.63 -0.07 -0.55 8.29 8.52 3ceiA1 TYR 178 HA -0.31 -0.04 0.30 -0.75 4.56 3.76 3ceiA1 TYR 178 HB2 0.06 0.15 0.14 -0.04 3.06 3.37 3ceiA1 TYR 178 HB3 -0.03 0.06 0.02 -0.04 2.98 2.99 3ceiA1 TYR 178 HD2 0.10 0.04 -0.08 -0.04 7.15 7.17 3ceiA1 TYR 178 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 3ceiA1 GLY 179 H -0.13 0.39 -0.40 -0.55 8.43 7.75 3ceiA1 GLY 179 HA2 -0.09 -0.05 0.46 -0.51 4.01 3.82 3ceiA1 GLY 179 HA3 -0.21 0.01 0.33 -0.51 4.01 3.63 3ceiA1 HIS 180 H -0.48 0.78 -0.29 -0.55 8.41 7.87 3ceiA1 HIS 180 HA -0.26 0.12 0.87 -0.75 4.63 4.60 3ceiA1 HIS 180 HB2 -0.71 0.11 0.14 -0.04 3.26 2.75 3ceiA1 HIS 180 HB3 -0.31 -0.21 0.19 -0.04 3.20 2.83 3ceiA1 HIS 180 HD2 -0.44 0.12 -0.07 -0.04 6.97 6.54 3ceiA1 HIS 180 HE1 -0.01 0.15 0.05 -0.04 7.75 7.90 3ceiA1 ILE 181 H -0.59 0.36 -0.17 -0.55 8.25 7.30 3ceiA1 ILE 181 HA -0.79 0.29 0.56 -0.75 4.18 3.49 3ceiA1 ILE 181 HB -1.27 0.01 0.15 -0.04 1.89 0.74 3ceiA1 ILE 181 HG12 -1.22 0.03 -0.03 -0.04 1.49 0.22 3ceiA1 ILE 181 HG13 -1.21 0.11 0.00 -0.04 1.21 0.08 3ceiA1 ILE 181 HG23 -1.95 -0.06 -0.22 -0.04 0.93 -1.33 3ceiA1 ILE 181 HD13 -1.27 -0.02 -0.01 -0.04 0.88 -0.46 3ceiA1 ASN 182 H -0.44 0.86 0.19 -0.55 8.53 8.60 3ceiA1 ASN 182 HA -0.14 -0.01 0.61 -0.75 4.76 4.46 3ceiA1 ASN 182 HB2 -0.14 0.18 -0.47 -0.04 2.88 2.41 3ceiA1 ASN 182 HB3 -0.10 0.08 0.18 -0.04 2.79 2.91 3ceiA1 ASN 182 HD21 0.06 -0.12 0.08 -0.04 7.03 7.01 3ceiA1 ASN 182 HD22 -0.08 0.48 0.14 -0.04 7.74 8.23 3ceiA1 TRP 183 H -0.19 0.47 -0.03 -0.55 7.97 7.68 3ceiA1 TRP 183 HA -0.08 0.03 0.30 -0.75 4.62 4.11 3ceiA1 TRP 183 HB2 -0.05 0.22 -0.39 -0.04 3.23 2.96 3ceiA1 TRP 183 HB3 -0.07 -0.15 -0.27 -0.04 3.23 2.69 3ceiA1 TRP 183 HD1 -0.12 0.26 0.11 -0.04 7.22 7.43 3ceiA1 TRP 183 HE1 -0.22 0.07 0.04 -0.04 10.20 10.05 3ceiA1 TRP 183 HE3 -0.12 -0.10 -0.05 -0.04 7.59 7.28 3ceiA1 TRP 183 HZ2 -0.53 0.05 -0.02 -0.04 7.44 6.90 3ceiA1 TRP 183 HZ3 -0.14 -0.02 -0.10 -0.04 7.13 6.84 3ceiA1 TRP 183 HH2 0.12 -0.01 -0.08 -0.04 7.19 7.19 3ceiA1 HIS 184 H 0.22 0.06 -0.32 -0.55 8.41 7.83 3ceiA1 HIS 184 HA 0.05 0.08 0.41 -0.75 4.63 4.41 3ceiA1 HIS 184 HB2 0.05 -0.05 0.12 -0.04 3.26 3.34 3ceiA1 HIS 184 HB3 0.05 0.05 0.07 -0.04 3.20 3.32 3ceiA1 HIS 184 HD2 0.05 0.07 -0.09 -0.04 6.97 6.95 3ceiA1 HIS 184 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 3ceiA1 PHE 185 H 0.19 0.28 -0.22 -0.55 8.34 8.04 3ceiA1 PHE 185 HA -0.15 0.01 0.51 -0.75 4.62 4.22 3ceiA1 PHE 185 HB2 -0.04 -0.00 0.15 -0.04 3.15 3.21 3ceiA1 PHE 185 HB3 -0.13 0.23 0.20 -0.04 3.06 3.31 3ceiA1 PHE 185 HD2 -0.17 -0.01 -0.09 -0.04 7.28 6.97 3ceiA1 PHE 185 HE2 -0.59 -0.01 -0.10 -0.04 7.38 6.64 3ceiA1 PHE 185 HZ -0.70 -0.04 -0.08 -0.04 7.32 6.47 3ceiA1 VAL 186 H -0.01 0.43 -0.03 -0.55 8.24 8.08 3ceiA1 VAL 186 HA -0.21 0.25 0.46 -0.75 4.13 3.88 3ceiA1 VAL 186 HB 0.16 -0.02 0.10 -0.04 2.12 2.31 3ceiA1 VAL 186 HG13 0.10 0.00 -0.11 -0.04 0.97 0.93 3ceiA1 VAL 186 HG23 -0.26 0.09 -0.00 -0.04 0.95 0.74 3ceiA1 SER 187 H -0.06 0.65 -0.30 -0.55 8.46 8.21 3ceiA1 SER 187 HA -0.02 -0.07 0.50 -0.75 4.49 4.15 3ceiA1 SER 187 HB2 -0.16 0.30 0.22 -0.04 3.95 4.27 3ceiA1 SER 187 HB3 -0.09 -0.14 0.11 -0.04 3.93 3.76 3ceiA1 GLN 188 H -0.38 0.47 -0.08 -0.55 8.47 7.93 3ceiA1 GLN 188 HA -0.69 -0.04 0.43 -0.75 4.36 3.30 3ceiA1 GLN 188 HB2 -0.61 0.22 0.26 -0.04 2.15 1.98 3ceiA1 GLN 188 HB3 -1.11 -0.03 -0.05 -0.04 2.02 0.79 3ceiA1 GLN 188 HG2 -0.60 -0.08 0.07 -0.04 2.40 1.74 3ceiA1 GLN 188 HG3 -0.47 0.13 0.10 -0.04 2.39 2.10 3ceiA1 GLN 188 HE21 0.11 0.03 -0.00 -0.04 6.97 7.07 3ceiA1 GLN 188 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.56 3ceiA1 CYS 189 H -0.56 0.63 -0.11 -0.55 8.50 7.91 3ceiA1 CYS 189 HA -0.16 -0.02 0.33 -0.75 4.58 3.98 3ceiA1 CYS 189 HB2 -0.18 0.14 0.20 -0.04 2.97 3.09 3ceiA1 CYS 189 HB3 0.03 0.10 0.07 -0.04 2.97 3.13 3ceiA1 TYR 190 H -0.04 0.42 -0.32 -0.55 8.29 7.81 3ceiA1 TYR 190 HA -0.13 0.03 0.39 -0.75 4.56 4.10 3ceiA1 TYR 190 HB2 -0.07 0.08 0.10 -0.04 3.06 3.13 3ceiA1 TYR 190 HB3 -0.13 0.04 0.21 -0.04 2.98 3.06 3ceiA1 TYR 190 HD2 -0.12 -0.04 -0.08 -0.04 7.15 6.87 3ceiA1 TYR 190 HE2 -0.06 -0.02 -0.20 -0.04 6.85 6.53 3ceiA1 GLU 191 H -0.13 0.65 0.06 -0.55 8.60 8.64 3ceiA1 GLU 191 HA -0.26 -0.02 0.39 -0.75 4.29 3.64 3ceiA1 GLU 191 HB2 -0.10 -0.09 0.14 -0.04 2.09 1.99 3ceiA1 GLU 191 HB3 -0.32 0.17 0.24 -0.04 1.99 2.03 3ceiA1 GLU 191 HG2 0.34 0.04 -0.26 -0.04 2.34 2.42 3ceiA1 GLU 191 HG3 0.06 -0.05 -0.04 -0.04 2.34 2.28 3ceiA1 TRP 192 H -0.13 0.69 -0.15 -0.55 7.97 7.83 3ceiA1 TRP 192 HA -0.08 -0.01 0.48 -0.75 4.62 4.25 3ceiA1 TRP 192 HB2 0.00 0.15 0.03 -0.04 3.23 3.37 3ceiA1 TRP 192 HB3 0.01 -0.10 0.06 -0.04 3.23 3.15 3ceiA1 TRP 192 HD1 -0.06 -0.07 -0.21 -0.04 7.22 6.85 3ceiA1 TRP 192 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.10 3ceiA1 TRP 192 HE3 0.19 0.01 -0.08 -0.04 7.59 7.67 3ceiA1 TRP 192 HZ2 0.08 -0.01 -0.02 -0.04 7.44 7.45 3ceiA1 TRP 192 HZ3 0.34 0.02 -0.07 -0.04 7.13 7.38 3ceiA1 TRP 192 HH2 0.24 0.02 -0.04 -0.04 7.19 7.37 3ceiA1 ALA 193 H -0.03 0.48 -0.35 -0.55 8.40 7.96 3ceiA1 ALA 193 HA 0.08 0.04 0.48 -0.75 4.34 4.18 3ceiA1 ALA 193 HB3 -0.06 0.04 0.08 -0.04 1.41 1.44 3ceiA1 LYS 194 H -0.34 0.52 -0.11 -0.55 8.42 7.94 3ceiA1 LYS 194 HA -0.16 0.05 0.44 -0.75 4.32 3.89 3ceiA1 LYS 194 HB2 -0.40 0.15 0.18 -0.04 1.87 1.76 3ceiA1 LYS 194 HB3 -0.20 -0.03 -0.02 -0.04 1.79 1.51 3ceiA1 LYS 194 HG2 -0.26 0.01 0.01 -0.04 1.46 1.18 3ceiA1 LYS 194 HG3 -0.98 -0.03 -0.03 -0.04 1.46 0.37 3ceiA1 LYS 194 HD2 -0.72 -0.02 -0.06 -0.04 1.69 0.84 3ceiA1 LYS 194 HD3 -1.51 0.02 -0.13 -0.04 1.68 0.03 3ceiA1 LYS 194 HE2 -0.26 0.05 -0.01 -0.04 2.99 2.73 3ceiA1 LYS 194 HE3 -0.15 0.01 -0.02 -0.04 2.99 2.79 3ceiA1 LYS 195 H -0.02 0.29 -0.12 -0.55 8.42 8.01 3ceiA1 LYS 195 HA -0.02 0.14 0.68 -0.75 4.32 4.36 3ceiA1 LYS 195 HB2 0.04 -0.03 0.11 -0.04 1.87 1.95 3ceiA1 LYS 195 HB3 -0.03 -0.03 0.00 -0.04 1.79 1.69 3ceiA1 LYS 195 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 3ceiA1 LYS 195 HG3 0.00 0.19 0.05 -0.04 1.46 1.66 3ceiA1 LYS 195 HD2 0.17 -0.02 -0.09 -0.04 1.69 1.70 3ceiA1 LYS 195 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 3ceiA1 LYS 195 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3ceiA1 LYS 195 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.95 3ceiA1 GLU 196 H 0.02 0.64 0.08 -0.55 8.60 8.79 3ceiA1 GLU 196 HA -0.04 0.23 0.96 -0.75 4.29 4.70 3ceiA1 GLU 196 HB2 -0.03 0.10 0.05 -0.04 2.09 2.17 3ceiA1 GLU 196 HB3 -0.07 -0.16 0.00 -0.04 1.99 1.73 3ceiA1 GLU 196 HG2 -0.19 -0.03 -0.14 -0.04 2.34 1.94 3ceiA1 GLU 196 HG3 -0.26 -0.02 -0.08 -0.04 2.34 1.93 3ceiA1 GLY 197 H 0.04 0.31 -0.19 -0.55 8.43 8.04 3ceiA1 GLY 197 HA2 0.10 0.32 0.42 -0.51 4.01 4.35 3ceiA1 GLY 197 HA3 0.06 -0.01 0.42 -0.51 4.01 3.98 3ceiA1 LEU 198 H 0.07 0.21 0.19 -0.55 8.37 8.29 3ceiA1 LEU 198 HA 0.11 0.05 0.31 -0.75 4.35 4.07 3ceiA1 LEU 198 HB2 0.08 0.06 0.12 -0.04 1.64 1.86 3ceiA1 LEU 198 HB3 0.11 0.03 0.02 -0.04 1.64 1.76 3ceiA1 LEU 198 HG 0.18 -0.09 0.10 -0.04 1.64 1.79 3ceiA1 LEU 198 HD13 0.04 0.05 -0.14 -0.04 0.93 0.84 3ceiA1 LEU 198 HD23 0.20 0.02 0.01 -0.04 0.89 1.07 3ceiA1 GLY 199 H 0.03 0.49 -0.52 -0.55 8.43 7.88 3ceiA1 GLY 199 HA2 -0.12 0.00 0.47 -0.51 4.01 3.85 3ceiA1 GLY 199 HA3 -0.05 0.15 0.28 -0.51 4.01 3.89 3ceiA1 SER 200 H 0.07 0.69 -0.36 -0.55 8.46 8.31 3ceiA1 SER 200 HA 0.09 0.02 0.36 -0.75 4.49 4.21 3ceiA1 SER 200 HB2 0.40 -0.05 -0.10 -0.04 3.95 4.15 3ceiA1 SER 200 HB3 0.18 0.13 -0.06 -0.04 3.93 4.13 3ceiA1 VAL 201 H 0.14 0.27 -0.41 -0.55 8.24 7.70 3ceiA1 VAL 201 HA 0.34 0.07 0.37 -0.75 4.13 4.15 3ceiA1 VAL 201 HB 0.26 0.23 0.11 -0.04 2.12 2.68 3ceiA1 VAL 201 HG13 0.19 -0.02 -0.11 -0.04 0.97 0.99 3ceiA1 VAL 201 HG23 0.14 0.02 0.01 -0.04 0.95 1.08 3ceiA1 ASP 202 H -0.20 0.32 -0.22 -0.55 8.40 7.75 3ceiA1 ASP 202 HA -0.65 -0.06 0.38 -0.75 4.63 3.55 3ceiA1 ASP 202 HB2 -1.26 0.04 0.13 -0.04 2.71 1.58 3ceiA1 ASP 202 HB3 -0.34 0.23 0.17 -0.04 2.70 2.72 3ceiA1 TYR 203 H 0.09 0.56 -0.16 -0.55 8.29 8.22 3ceiA1 TYR 203 HA -0.03 -0.01 0.36 -0.75 4.56 4.13 3ceiA1 TYR 203 HB2 -0.11 0.02 0.07 -0.04 3.06 3.00 3ceiA1 TYR 203 HB3 -0.02 0.13 0.12 -0.04 2.98 3.16 3ceiA1 TYR 203 HD2 -0.12 0.01 -0.06 -0.04 7.15 6.94 3ceiA1 TYR 203 HE2 -0.20 0.01 -0.07 -0.04 6.85 6.56 3ceiA1 TYR 204 H 0.39 0.65 -0.19 -0.55 8.29 8.59 3ceiA1 TYR 204 HA 0.14 -0.00 0.32 -0.75 4.56 4.26 3ceiA1 TYR 204 HB2 0.42 0.05 0.08 -0.04 3.06 3.56 3ceiA1 TYR 204 HB3 0.35 0.10 0.18 -0.04 2.98 3.57 3ceiA1 TYR 204 HD2 0.53 -0.01 -0.08 -0.04 7.15 7.54 3ceiA1 TYR 204 HE2 0.42 -0.00 -0.10 -0.04 6.85 7.13 3ceiA1 ILE 205 H 0.31 0.60 -0.15 -0.55 8.25 8.47 3ceiA1 ILE 205 HA 0.13 0.05 0.46 -0.75 4.18 4.07 3ceiA1 ILE 205 HB 0.26 0.01 0.19 -0.04 1.89 2.31 3ceiA1 ILE 205 HG12 0.57 -0.01 -0.02 -0.04 1.49 1.99 3ceiA1 ILE 205 HG13 0.50 0.26 0.07 -0.04 1.21 2.00 3ceiA1 ILE 205 HG23 0.25 -0.03 -0.14 -0.04 0.93 0.97 3ceiA1 ILE 205 HD13 0.08 -0.03 -0.11 -0.04 0.88 0.78 3ceiA1 ASN 206 H 0.09 0.60 0.10 -0.55 8.53 8.78 3ceiA1 ASN 206 HA 0.13 0.10 0.46 -0.75 4.76 4.71 3ceiA1 ASN 206 HB2 0.04 0.09 0.07 -0.04 2.88 3.04 3ceiA1 ASN 206 HB3 0.07 0.02 0.05 -0.04 2.79 2.90 3ceiA1 ASN 206 HD21 0.18 -0.20 0.05 -0.04 7.03 7.03 3ceiA1 ASN 206 HD22 -0.00 0.12 0.02 -0.04 7.74 7.84 3ceiA1 GLU 207 H -0.14 0.60 -0.06 -0.55 8.60 8.45 3ceiA1 GLU 207 HA -0.07 0.19 0.86 -0.75 4.29 4.52 3ceiA1 GLU 207 HB2 -1.00 0.16 0.08 -0.04 2.09 1.28 3ceiA1 GLU 207 HB3 -0.25 -0.03 0.02 -0.04 1.99 1.69 3ceiA1 GLU 207 HG2 0.01 -0.10 -0.08 -0.04 2.34 2.12 3ceiA1 GLU 207 HG3 0.38 -0.06 0.01 -0.04 2.34 2.63 3ceiA1 LEU 208 H -0.25 0.29 -0.04 -0.55 8.37 7.82 3ceiA1 LEU 208 HA -0.11 0.27 1.10 -0.75 4.35 4.85 3ceiA1 LEU 208 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.61 3ceiA1 LEU 208 HB3 -0.27 -0.06 -0.09 -0.04 1.64 1.17 3ceiA1 LEU 208 HG -0.01 0.01 -0.06 -0.04 1.64 1.53 3ceiA1 LEU 208 HD13 0.31 -0.02 -0.03 -0.04 0.93 1.15 3ceiA1 LEU 208 HD23 -0.16 0.02 0.01 -0.04 0.89 0.72 3ceiA1 VAL 209 H -0.16 0.14 -0.00 -0.55 8.24 7.67 3ceiA1 VAL 209 HA -0.19 0.24 1.13 -0.75 4.13 4.55 3ceiA1 VAL 209 HB -0.23 0.01 0.24 -0.04 2.12 2.11 3ceiA1 VAL 209 HG13 -0.44 -0.02 -0.06 -0.04 0.97 0.41 3ceiA1 VAL 209 HG23 -0.51 0.03 -0.08 -0.04 0.95 0.35 3ceiA1 HIS 210 H 0.00 0.61 0.19 -0.55 8.41 8.67 3ceiA1 HIS 210 HA 0.07 0.21 0.79 -0.75 4.63 4.94 3ceiA1 HIS 210 HB2 0.14 0.03 0.13 -0.04 3.26 3.52 3ceiA1 HIS 210 HB3 0.25 -0.02 0.19 -0.04 3.20 3.58 3ceiA1 HIS 210 HD2 0.11 -0.04 0.02 -0.04 6.97 7.01 3ceiA1 HIS 210 HE1 0.09 0.01 -0.02 -0.04 7.75 7.79 3ceiA1 LYS 211 H -0.01 0.11 -0.61 -0.55 8.42 7.36 3ceiA1 LYS 211 HA 0.04 0.21 0.53 -0.75 4.32 4.34 3ceiA1 LYS 211 HB2 0.00 0.04 -0.05 -0.04 1.87 1.82 3ceiA1 LYS 211 HB3 -0.02 0.13 -0.11 -0.04 1.79 1.74 3ceiA1 LYS 211 HG2 -0.03 0.01 -0.19 -0.04 1.46 1.20 3ceiA1 LYS 211 HG3 -0.00 -0.12 -0.05 -0.04 1.46 1.25 3ceiA1 LYS 211 HD2 -0.01 -0.11 -0.07 -0.04 1.69 1.46 3ceiA1 LYS 211 HD3 -0.00 0.11 -0.12 -0.04 1.68 1.63 3ceiA1 LYS 211 HE2 -0.00 -0.09 -0.01 -0.04 2.99 2.85 3ceiA1 LYS 211 HE3 -0.02 0.19 0.04 -0.04 2.99 3.16 3ceiA1 LYS 212 H 0.04 0.11 0.19 -0.55 8.42 8.21 3ceiA1 LYS 212 HA 0.02 -0.01 0.40 -0.75 4.32 3.98 3ceiA1 LYS 212 HB2 0.01 -0.04 0.22 -0.04 1.87 2.01 3ceiA1 LYS 212 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 3ceiA1 LYS 212 HG2 -0.04 0.04 0.06 -0.04 1.46 1.48 3ceiA1 LYS 212 HG3 -0.01 0.04 0.10 -0.04 1.46 1.54 3ceiA1 LYS 212 HD2 -0.03 -0.05 0.05 -0.04 1.69 1.62 3ceiA1 LYS 212 HD3 -0.04 -0.06 0.03 -0.04 1.68 1.57 3ceiA1 LYS 212 HE2 -0.10 -0.06 0.02 -0.04 2.99 2.82 3ceiA1 LYS 212 HE3 -0.13 0.02 0.05 -0.04 2.99 2.89 3ceiA1 LEU 213 H 0.01 0.12 0.17 -0.55 8.37 8.13 3ceiA1 LEU 213 HA -0.00 0.01 0.18 -0.75 4.35 3.79 3ceiA1 LEU 213 HB2 -0.01 -0.04 -0.11 -0.04 1.64 1.44 3ceiA1 LEU 213 HB3 -0.00 0.27 -0.08 -0.04 1.64 1.78 3ceiA1 LEU 213 HG -0.00 0.01 0.05 -0.04 1.64 1.65 3ceiA1 LEU 213 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3ceiA1 LEU 213 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82