============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 17 0.840 41.210 32.715 9.477 -99.200 -91.000 PHE 32 1.000 47.267 36.703 17.741 -99.200 -91.000 TRP 40 1.040 57.982 30.543 15.343 -99.200 -91.000 TRP6 40 1.020 58.565 31.146 13.129 -99.200 -91.000 PHE 42 1.000 59.953 34.472 8.486 -99.200 -91.000 HIS 54 0.900 58.263 35.915 5.163 -99.200 -91.000 TYR 56 0.840 64.136 42.454 8.874 -99.200 -91.000 TYR 57 0.840 62.470 41.563 17.932 -99.200 -91.000 TRP 71 1.040 63.621 29.849 19.381 -99.200 -91.000 TRP6 71 1.020 62.234 29.410 17.511 -99.200 -91.000 TYR 75 0.840 55.247 24.772 14.456 -99.200 -91.000 TYR 86 0.840 67.572 38.961 20.958 -99.200 -91.000 TYR 97 0.840 54.670 40.298 30.780 -99.200 -91.000 PHE 112 1.000 56.368 27.992 9.786 -99.200 -91.000 PHE 126 1.000 45.927 25.194 28.770 -99.200 -91.000 PHE 140 1.000 50.270 39.307 24.750 -99.200 -91.000 PHE 141 1.000 44.893 33.721 28.170 -99.200 -91.000 PHE 153 1.000 42.794 32.432 23.808 -99.200 -91.000 HIS 159 0.900 34.628 31.591 2.905 -99.200 -91.000 TYR 165 0.840 42.680 35.297 17.510 -99.200 -91.000 PHE 167 1.000 44.193 38.432 23.232 -99.200 -91.000 TYR 169 0.840 35.772 42.456 25.063 -99.200 -91.000 TYR 175 0.840 28.026 35.686 22.450 -99.200 -91.000 TYR 181 0.840 31.506 28.927 28.965 -99.200 -91.000 PHE 190 1.000 48.720 19.836 21.758 -99.200 -91.000 TRP 191 1.040 43.589 26.222 24.706 -99.200 -91.000 TRP6 191 1.020 42.481 27.115 26.596 -99.200 -91.000 PHE 193 1.000 36.305 20.269 21.542 -99.200 -91.000 TYR 198 0.840 29.726 11.423 13.847 -99.200 -91.000 TYR 230 0.840 30.944 15.773 4.564 -99.200 -91.000 TYR 231 0.840 34.843 13.976 1.785 -99.200 -91.000 TYR 239 0.840 43.351 9.352 -0.342 -99.200 -91.000 TYR 246 0.840 37.590 10.461 0.882 -99.200 -91.000 PHE 248 1.000 34.046 18.200 -2.663 -99.200 -91.000 PHE 257 1.000 31.244 16.635 10.942 -99.200 -91.000 TYR 264 0.840 26.205 25.647 19.886 -99.200 -91.000 TYR 272 0.840 31.813 28.796 6.205 -99.200 -91.000 PHE 275 1.000 41.360 24.648 2.168 -99.200 -91.000 PHE 284 1.000 42.524 18.542 -0.116 -99.200 -91.000 PHE 295 1.000 45.978 14.984 18.843 -99.200 -91.000 PHE 298 1.000 36.494 18.961 16.849 -99.200 -91.000 PHE 302 1.000 33.840 23.005 15.189 -99.200 -91.000 TYR 307 0.840 32.730 35.366 20.515 -99.200 -91.000 PHE 310 1.000 40.336 28.839 22.220 -99.200 -91.000 PHE 319 1.000 33.203 24.876 21.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1izeA1 ALA 1 HA 0.02 -0.07 0.20 -0.75 4.34 3.73 1izeA1 ALA 1 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1izeA1 ALA 2 H 0.01 0.04 0.16 -0.55 8.40 8.06 1izeA1 ALA 2 HA 0.04 0.38 0.75 -0.75 4.34 4.75 1izeA1 ALA 2 HB3 0.02 -0.03 0.13 -0.04 1.41 1.50 1izeA1 THR 3 H 0.03 0.15 -0.05 -0.55 8.28 7.86 1izeA1 THR 3 HA 0.19 0.30 0.84 -0.75 4.39 4.95 1izeA1 THR 3 HB -0.20 -0.01 0.05 -0.04 4.32 4.12 1izeA1 THR 3 HG23 -0.02 -0.02 -0.20 -0.04 1.22 0.94 1izeA1 GLY 4 H 0.39 0.50 0.37 -0.55 8.43 9.15 1izeA1 GLY 4 HA2 0.15 0.06 0.62 -0.51 4.01 4.33 1izeA1 GLY 4 HA3 0.19 0.17 0.39 -0.51 4.01 4.25 1izeA1 SER 5 H 0.20 0.37 0.35 -0.55 8.46 8.83 1izeA1 SER 5 HA 0.33 0.32 1.02 -0.75 4.49 5.40 1izeA1 SER 5 HB2 0.19 -0.00 0.09 -0.04 3.95 4.19 1izeA1 SER 5 HB3 0.34 -0.04 -0.10 -0.04 3.93 4.09 1izeA1 VAL 6 H 0.20 0.43 0.36 -0.55 8.24 8.69 1izeA1 VAL 6 HA 0.09 0.07 0.75 -0.75 4.13 4.29 1izeA1 VAL 6 HB 0.12 0.02 -0.18 -0.04 2.12 2.04 1izeA1 VAL 6 HG13 0.21 0.01 -0.10 -0.04 0.97 1.05 1izeA1 VAL 6 HG23 0.00 0.07 0.11 -0.04 0.95 1.09 1izeA1 THR 7 H 0.03 0.10 0.22 -0.55 8.28 8.08 1izeA1 THR 7 HA 0.04 0.30 0.78 -0.75 4.39 4.75 1izeA1 THR 7 HB 0.01 -0.06 0.15 -0.04 4.32 4.37 1izeA1 THR 7 HG23 0.01 0.03 -0.05 -0.04 1.22 1.18 1izeA1 THR 8 H 0.03 0.48 0.18 -0.55 8.28 8.42 1izeA1 THR 8 HA -0.02 0.29 0.90 -0.75 4.39 4.80 1izeA1 THR 8 HB 0.13 -0.00 -0.24 -0.04 4.32 4.17 1izeA1 THR 8 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 1izeA1 ASN 9 H 0.02 0.69 0.31 -0.55 8.53 9.01 1izeA1 ASN 9 HA 0.05 0.25 1.07 -0.75 4.76 5.37 1izeA1 ASN 9 HB2 -0.03 -0.02 0.10 -0.04 2.88 2.89 1izeA1 ASN 9 HB3 -0.04 0.12 -0.02 -0.04 2.79 2.81 1izeA1 ASN 9 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.88 1izeA1 ASN 9 HD22 -0.02 0.00 -0.07 -0.04 7.74 7.61 1izeA1 PRO 10 HA -0.68 0.20 0.75 -0.51 4.44 4.20 1izeA1 PRO 10 HB2 -0.41 0.04 0.17 -0.04 2.28 2.03 1izeA1 PRO 10 HB3 -1.11 0.07 0.16 -0.04 2.02 1.10 1izeA1 PRO 10 HG2 -0.15 0.00 0.08 -0.04 2.03 1.92 1izeA1 PRO 10 HG3 -0.08 -0.07 0.18 -0.04 2.03 2.01 1izeA1 PRO 10 HD2 -0.04 0.04 0.13 -0.04 3.68 3.77 1izeA1 PRO 10 HD3 0.08 0.28 0.23 -0.04 3.65 4.20 1izeA1 THR 11 H -0.26 0.43 0.32 -0.55 8.28 8.23 1izeA1 THR 11 HA -0.10 0.14 0.67 -0.75 4.39 4.35 1izeA1 THR 11 HB -0.06 -0.08 0.18 -0.04 4.32 4.32 1izeA1 THR 11 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.07 1izeA1 SER 12 H -0.07 0.11 0.15 -0.55 8.46 8.10 1izeA1 SER 12 HA -0.08 0.07 0.42 -0.75 4.49 4.14 1izeA1 SER 12 HB2 -0.06 0.00 0.11 -0.04 3.95 3.96 1izeA1 SER 12 HB3 -0.07 0.04 0.08 -0.04 3.93 3.94 1izeA1 ASN 13 H -0.09 0.15 0.21 -0.55 8.53 8.25 1izeA1 ASN 13 HA -0.15 0.09 0.38 -0.75 4.76 4.32 1izeA1 ASN 13 HB2 -0.16 0.12 -0.14 -0.04 2.88 2.66 1izeA1 ASN 13 HB3 -0.64 0.10 0.18 -0.04 2.79 2.40 1izeA1 ASN 13 HD21 -0.16 -0.06 0.03 -0.04 7.03 6.81 1izeA1 ASN 13 HD22 -0.17 0.02 -0.05 -0.04 7.74 7.49 1izeA1 ASP 14 H -0.09 0.27 -0.33 -0.55 8.40 7.70 1izeA1 ASP 14 HA -0.24 0.00 0.29 -0.75 4.63 3.93 1izeA1 ASP 14 HB2 0.17 0.26 0.05 -0.04 2.71 3.16 1izeA1 ASP 14 HB3 0.17 -0.02 0.17 -0.04 2.70 2.97 1izeA1 GLU 15 H -0.01 0.36 -0.34 -0.55 8.60 8.07 1izeA1 GLU 15 HA 0.26 0.09 0.39 -0.75 4.29 4.28 1izeA1 GLU 15 HB2 0.09 0.14 0.05 -0.04 2.09 2.33 1izeA1 GLU 15 HB3 0.04 -0.10 0.01 -0.04 1.99 1.90 1izeA1 GLU 15 HG2 0.08 -0.06 -0.09 -0.04 2.34 2.23 1izeA1 GLU 15 HG3 0.17 -0.00 0.05 -0.04 2.34 2.52 1izeA1 GLU 16 H -0.07 0.10 -0.04 -0.55 8.60 8.04 1izeA1 GLU 16 HA 0.18 0.20 0.43 -0.75 4.29 4.35 1izeA1 GLU 16 HB2 0.10 -0.00 0.03 -0.04 2.09 2.18 1izeA1 GLU 16 HB3 0.09 0.11 -0.12 -0.04 1.99 2.03 1izeA1 GLU 16 HG2 0.02 -0.10 -0.15 -0.04 2.34 2.07 1izeA1 GLU 16 HG3 0.01 -0.01 -0.27 -0.04 2.34 2.03 1izeA1 TYR 17 H 0.28 0.23 0.11 -0.55 8.29 8.35 1izeA1 TYR 17 HA 0.01 0.25 0.90 -0.75 4.56 4.98 1izeA1 TYR 17 HB2 0.07 -0.01 0.04 -0.04 3.06 3.13 1izeA1 TYR 17 HB3 0.03 -0.00 -0.17 -0.04 2.98 2.79 1izeA1 TYR 17 HD2 0.03 -0.02 -0.25 -0.04 7.15 6.87 1izeA1 TYR 17 HE2 0.02 0.16 0.00 -0.04 6.85 7.00 1izeA1 ILE 18 H 0.00 0.80 0.26 -0.55 8.25 8.77 1izeA1 ILE 18 HA -0.01 0.24 0.85 -0.75 4.18 4.51 1izeA1 ILE 18 HB -0.04 0.03 0.04 -0.04 1.89 1.88 1izeA1 ILE 18 HG12 -0.03 -0.06 -0.34 -0.04 1.49 1.02 1izeA1 ILE 18 HG13 -0.03 -0.01 -0.26 -0.04 1.21 0.87 1izeA1 ILE 18 HG23 -0.04 0.01 -0.24 -0.04 0.93 0.62 1izeA1 ILE 18 HD13 0.01 0.04 -0.37 -0.04 0.88 0.52 1izeA1 THR 19 H -0.11 0.65 0.32 -0.55 8.28 8.59 1izeA1 THR 19 HA -0.15 0.23 1.05 -0.75 4.39 4.76 1izeA1 THR 19 HB -0.92 -0.04 0.07 -0.04 4.32 3.39 1izeA1 THR 19 HG23 -0.48 0.10 -0.12 -0.04 1.22 0.68 1izeA1 GLN 20 H -0.08 0.18 0.19 -0.55 8.47 8.22 1izeA1 GLN 20 HA -0.05 0.23 0.62 -0.75 4.36 4.41 1izeA1 GLN 20 HB2 -0.03 -0.04 0.14 -0.04 2.15 2.17 1izeA1 GLN 20 HB3 -0.03 0.02 -0.04 -0.04 2.02 1.93 1izeA1 GLN 20 HG2 -0.04 -0.01 0.03 -0.04 2.40 2.33 1izeA1 GLN 20 HG3 -0.03 0.00 -0.02 -0.04 2.39 2.31 1izeA1 GLN 20 HE21 -0.04 0.04 -0.11 -0.04 6.97 6.81 1izeA1 GLN 20 HE22 -0.04 -0.01 -0.16 -0.04 7.69 7.43 1izeA1 VAL 21 H -0.04 0.69 0.44 -0.55 8.24 8.78 1izeA1 VAL 21 HA -0.06 0.15 0.89 -0.75 4.13 4.35 1izeA1 VAL 21 HB -0.06 -0.01 -0.04 -0.04 2.12 1.97 1izeA1 VAL 21 HG13 -0.20 0.02 -0.26 -0.04 0.97 0.49 1izeA1 VAL 21 HG23 0.07 -0.00 -0.30 -0.04 0.95 0.68 1izeA1 THR 22 H -0.08 0.57 0.27 -0.55 8.28 8.49 1izeA1 THR 22 HA -0.04 0.25 0.94 -0.75 4.39 4.79 1izeA1 THR 22 HB -0.04 -0.10 0.15 -0.04 4.32 4.30 1izeA1 THR 22 HG23 -0.01 0.02 -0.34 -0.04 1.22 0.84 1izeA1 VAL 23 H -0.03 0.91 0.22 -0.55 8.24 8.78 1izeA1 VAL 23 HA -0.11 0.19 0.91 -0.75 4.13 4.37 1izeA1 VAL 23 HB -0.11 -0.02 0.06 -0.04 2.12 2.00 1izeA1 VAL 23 HG13 -0.55 -0.02 -0.21 -0.04 0.97 0.15 1izeA1 VAL 23 HG23 -0.17 0.01 -0.28 -0.04 0.95 0.47 1izeA1 GLY 24 H -0.01 0.76 0.17 -0.55 8.43 8.81 1izeA1 GLY 24 HA2 0.07 -0.02 0.37 -0.51 4.01 3.91 1izeA1 GLY 24 HA3 0.20 -0.03 0.54 -0.51 4.01 4.21 1izeA1 ASP 25 H 0.07 0.14 0.26 -0.55 8.40 8.33 1izeA1 ASP 25 HA 0.01 0.20 0.75 -0.75 4.63 4.83 1izeA1 ASP 25 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 1izeA1 ASP 25 HB3 -0.01 0.03 0.15 -0.04 2.70 2.83 1izeA1 ASP 26 H 0.07 0.45 -0.03 -0.55 8.40 8.34 1izeA1 ASP 26 HA -0.02 0.18 0.93 -0.75 4.63 4.97 1izeA1 ASP 26 HB2 0.11 0.02 0.09 -0.04 2.71 2.89 1izeA1 ASP 26 HB3 -0.00 0.10 -0.08 -0.04 2.70 2.68 1izeA1 THR 27 H -0.02 0.20 0.15 -0.55 8.28 8.06 1izeA1 THR 27 HA -0.03 0.28 0.92 -0.75 4.39 4.81 1izeA1 THR 27 HB -0.02 -0.02 0.15 -0.04 4.32 4.38 1izeA1 THR 27 HG23 -0.03 -0.01 -0.18 -0.04 1.22 0.97 1izeA1 LEU 28 H -0.04 0.70 0.35 -0.55 8.37 8.83 1izeA1 LEU 28 HA -0.02 0.20 0.92 -0.75 4.35 4.70 1izeA1 LEU 28 HB2 -0.04 -0.03 -0.14 -0.04 1.64 1.38 1izeA1 LEU 28 HB3 -0.01 0.06 -0.06 -0.04 1.64 1.59 1izeA1 LEU 28 HG 0.01 -0.07 -0.54 -0.04 1.64 1.00 1izeA1 LEU 28 HD13 0.06 0.00 -0.16 -0.04 0.93 0.79 1izeA1 LEU 28 HD23 0.04 0.09 -0.43 -0.04 0.89 0.55 1izeA1 GLY 29 H -0.03 0.23 0.14 -0.55 8.43 8.22 1izeA1 GLY 29 HA2 -0.04 0.16 0.66 -0.51 4.01 4.27 1izeA1 GLY 29 HA3 -0.04 0.12 0.33 -0.51 4.01 3.91 1izeA1 LEU 30 H -0.03 0.78 0.30 -0.55 8.37 8.88 1izeA1 LEU 30 HA -0.08 0.26 0.94 -0.75 4.35 4.72 1izeA1 LEU 30 HB2 0.12 0.02 -0.12 -0.04 1.64 1.62 1izeA1 LEU 30 HB3 -0.07 -0.09 -0.33 -0.04 1.64 1.11 1izeA1 LEU 30 HG -0.06 0.03 -0.42 -0.04 1.64 1.15 1izeA1 LEU 30 HD13 -0.17 -0.01 -0.34 -0.04 0.93 0.38 1izeA1 LEU 30 HD23 -0.17 0.01 -0.52 -0.04 0.89 0.17 1izeA1 ASP 31 H -0.07 0.63 0.38 -0.55 8.40 8.79 1izeA1 ASP 31 HA 0.08 0.37 0.80 -0.75 4.63 5.13 1izeA1 ASP 31 HB2 0.04 0.02 0.08 -0.04 2.71 2.81 1izeA1 ASP 31 HB3 -0.00 -0.09 0.21 -0.04 2.70 2.78 1izeA1 PHE 32 H 0.22 0.29 0.12 -0.55 8.34 8.42 1izeA1 PHE 32 HA -0.18 0.12 0.55 -0.75 4.62 4.35 1izeA1 PHE 32 HB2 -0.25 0.02 0.11 -0.04 3.15 2.99 1izeA1 PHE 32 HB3 -0.48 -0.03 -0.07 -0.04 3.06 2.44 1izeA1 PHE 32 HD2 -0.87 -0.07 -0.25 -0.04 7.28 6.05 1izeA1 PHE 32 HE2 -0.14 0.03 -0.16 -0.04 7.38 7.07 1izeA1 PHE 32 HZ -0.23 0.02 -0.15 -0.04 7.32 6.92 1izeA1 ASP 33 H -0.05 0.65 0.26 -0.55 8.40 8.71 1izeA1 ASP 33 HA 0.11 0.06 0.87 -0.75 4.63 4.93 1izeA1 ASP 33 HB2 0.08 0.16 -0.17 -0.04 2.71 2.74 1izeA1 ASP 33 HB3 0.07 0.05 0.07 -0.04 2.70 2.85 1izeA1 THR 34 H 0.10 0.14 0.14 -0.55 8.28 8.10 1izeA1 THR 34 HA 0.12 0.06 0.39 -0.75 4.39 4.21 1izeA1 THR 34 HB 0.14 0.12 0.16 -0.04 4.32 4.69 1izeA1 THR 34 HG23 -0.44 0.04 -0.01 -0.04 1.22 0.76 1izeA1 GLY 35 H 0.22 -0.06 -0.67 -0.55 8.43 7.37 1izeA1 GLY 35 HA2 0.40 0.22 0.71 -0.51 4.01 4.83 1izeA1 GLY 35 HA3 0.26 -0.03 0.22 -0.51 4.01 3.95 1izeA1 SER 36 H 0.26 0.34 -0.10 -0.55 8.46 8.41 1izeA1 SER 36 HA 0.31 0.24 0.49 -0.75 4.49 4.78 1izeA1 SER 36 HB2 0.34 -0.02 0.08 -0.04 3.95 4.31 1izeA1 SER 36 HB3 0.46 0.10 -0.20 -0.04 3.93 4.24 1izeA1 ALA 37 H 0.15 0.26 -0.03 -0.55 8.40 8.23 1izeA1 ALA 37 HA 0.07 0.13 0.75 -0.75 4.34 4.54 1izeA1 ALA 37 HB3 0.06 0.03 -0.32 -0.04 1.41 1.15 1izeA1 ASP 38 H 0.12 0.13 -0.10 -0.55 8.40 8.01 1izeA1 ASP 38 HA -0.02 0.24 0.90 -0.75 4.63 5.00 1izeA1 ASP 38 HB2 0.18 -0.03 0.01 -0.04 2.71 2.83 1izeA1 ASP 38 HB3 -0.07 0.08 -0.19 -0.04 2.70 2.48 1izeA1 LEU 39 H -0.11 0.29 0.08 -0.55 8.37 8.09 1izeA1 LEU 39 HA -0.18 0.30 0.96 -0.75 4.35 4.67 1izeA1 LEU 39 HB2 -0.12 -0.13 0.11 -0.04 1.64 1.46 1izeA1 LEU 39 HB3 -0.13 0.16 0.29 -0.04 1.64 1.92 1izeA1 LEU 39 HG -0.24 -0.03 0.06 -0.04 1.64 1.38 1izeA1 LEU 39 HD13 -0.17 -0.00 -0.07 -0.04 0.93 0.64 1izeA1 LEU 39 HD23 -0.21 0.03 -0.29 -0.04 0.89 0.38 1izeA1 TRP 40 H -0.33 0.35 0.22 -0.55 7.97 7.65 1izeA1 TRP 40 HA -0.37 0.25 1.08 -0.75 4.62 4.83 1izeA1 TRP 40 HB2 -0.52 0.15 -0.03 -0.04 3.23 2.79 1izeA1 TRP 40 HB3 -1.09 -0.10 -0.23 -0.04 3.23 1.77 1izeA1 TRP 40 HD1 -0.11 -0.01 -0.18 -0.04 7.22 6.89 1izeA1 TRP 40 HE1 0.11 -0.02 -0.13 -0.04 10.20 10.12 1izeA1 TRP 40 HE3 0.02 0.17 -0.44 -0.04 7.59 7.30 1izeA1 TRP 40 HZ2 -1.61 -0.02 -0.14 -0.04 7.44 5.62 1izeA1 TRP 40 HZ3 -0.47 0.06 -0.30 -0.04 7.13 6.39 1izeA1 TRP 40 HH2 -0.49 0.04 -0.14 -0.04 7.19 6.56 1izeA1 VAL 41 H 0.26 0.52 0.26 -0.55 8.24 8.74 1izeA1 VAL 41 HA -0.06 0.26 1.12 -0.75 4.13 4.69 1izeA1 VAL 41 HB 0.12 0.15 0.10 -0.04 2.12 2.45 1izeA1 VAL 41 HG13 -0.15 -0.03 -0.35 -0.04 0.97 0.41 1izeA1 VAL 41 HG23 0.07 -0.03 -0.23 -0.04 0.95 0.71 1izeA1 PHE 42 H 0.47 0.61 0.27 -0.55 8.34 9.13 1izeA1 PHE 42 HA 0.27 0.01 0.55 -0.75 4.62 4.69 1izeA1 PHE 42 HB2 0.15 0.13 0.23 -0.04 3.15 3.61 1izeA1 PHE 42 HB3 0.13 0.04 -0.02 -0.04 3.06 3.17 1izeA1 PHE 42 HD2 -0.02 -0.03 -0.20 -0.04 7.28 6.99 1izeA1 PHE 42 HE2 -0.07 0.10 -0.16 -0.04 7.38 7.21 1izeA1 PHE 42 HZ 0.03 -0.07 -0.47 -0.04 7.32 6.77 1izeA1 SER 43 H 0.20 0.20 0.23 -0.55 8.46 8.55 1izeA1 SER 43 HA 0.39 0.08 0.88 -0.75 4.49 5.08 1izeA1 SER 43 HB2 0.17 0.09 0.23 -0.04 3.95 4.39 1izeA1 SER 43 HB3 0.34 0.03 -0.22 -0.04 3.93 4.05 1izeA1 SER 44 H 0.13 0.46 0.28 -0.55 8.46 8.77 1izeA1 SER 44 HA -0.07 0.13 0.43 -0.75 4.49 4.22 1izeA1 SER 44 HB2 0.06 0.01 0.10 -0.04 3.95 4.08 1izeA1 SER 44 HB3 0.19 0.00 0.10 -0.04 3.93 4.17 1izeA1 GLN 45 H 0.07 -0.04 -0.38 -0.55 8.47 7.58 1izeA1 GLN 45 HA 0.03 0.14 0.64 -0.75 4.36 4.42 1izeA1 GLN 45 HB2 0.11 0.06 -0.14 -0.04 2.15 2.14 1izeA1 GLN 45 HB3 0.07 -0.01 0.03 -0.04 2.02 2.07 1izeA1 GLN 45 HG2 0.09 0.04 -0.09 -0.04 2.40 2.40 1izeA1 GLN 45 HG3 0.10 -0.08 -0.05 -0.04 2.39 2.32 1izeA1 GLN 45 HE21 0.17 -0.02 -0.04 -0.04 6.97 7.04 1izeA1 GLN 45 HE22 0.11 0.03 -0.03 -0.04 7.69 7.77 1izeA1 THR 46 H 0.02 0.14 -0.29 -0.55 8.28 7.60 1izeA1 THR 46 HA -0.03 0.13 0.46 -0.75 4.39 4.20 1izeA1 THR 46 HB 0.01 0.11 0.07 -0.04 4.32 4.47 1izeA1 THR 46 HG23 -0.10 0.00 -0.20 -0.04 1.22 0.88 1izeA1 PRO 47 HA -0.02 0.05 0.43 -0.51 4.44 4.39 1izeA1 PRO 47 HB2 -0.01 -0.14 0.11 -0.04 2.28 2.20 1izeA1 PRO 47 HB3 -0.01 0.00 0.14 -0.04 2.02 2.11 1izeA1 PRO 47 HG2 -0.04 0.00 0.17 -0.04 2.03 2.13 1izeA1 PRO 47 HG3 -0.03 0.09 0.18 -0.04 2.03 2.22 1izeA1 PRO 47 HD2 -0.05 -0.06 0.13 -0.04 3.68 3.65 1izeA1 PRO 47 HD3 -0.05 0.43 0.31 -0.04 3.65 4.30 1izeA1 SER 48 H -0.02 0.16 0.18 -0.55 8.46 8.23 1izeA1 SER 48 HA -0.04 0.15 0.33 -0.75 4.49 4.18 1izeA1 SER 48 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 1izeA1 SER 48 HB3 -0.02 0.07 0.13 -0.04 3.93 4.07 1izeA1 SER 49 H 0.01 0.05 -0.23 -0.55 8.46 7.75 1izeA1 SER 49 HA 0.04 0.10 0.43 -0.75 4.49 4.30 1izeA1 SER 49 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 1izeA1 SER 49 HB3 0.02 -0.03 0.02 -0.04 3.93 3.90 1izeA1 GLU 50 H 0.03 0.23 -0.35 -0.55 8.60 7.97 1izeA1 GLU 50 HA 0.11 0.15 0.66 -0.75 4.29 4.45 1izeA1 GLU 50 HB2 0.02 0.10 0.02 -0.04 2.09 2.19 1izeA1 GLU 50 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.97 1izeA1 GLU 50 HG2 0.04 0.02 -0.03 -0.04 2.34 2.33 1izeA1 GLU 50 HG3 0.02 -0.12 -0.04 -0.04 2.34 2.16 1izeA1 ARG 51 H 0.08 0.32 -0.18 -0.55 8.46 8.13 1izeA1 ARG 51 HA 0.28 0.21 0.70 -0.75 4.34 4.78 1izeA1 ARG 51 HB2 0.21 -0.02 0.00 -0.04 1.90 2.06 1izeA1 ARG 51 HB3 0.21 -0.08 -0.10 -0.04 1.80 1.79 1izeA1 ARG 51 HG2 -0.04 0.07 -0.22 -0.04 1.67 1.44 1izeA1 ARG 51 HG3 -0.04 -0.02 -0.26 -0.04 1.67 1.31 1izeA1 ARG 51 HD2 -0.53 -0.07 -0.17 -0.04 3.22 2.41 1izeA1 ARG 51 HD3 -0.29 0.20 -0.08 -0.04 3.22 3.01 1izeA1 SER 52 H 0.13 0.14 -0.49 -0.55 8.46 7.69 1izeA1 SER 52 HA 0.09 -0.07 0.38 -0.75 4.49 4.13 1izeA1 SER 52 HB2 0.07 0.07 0.11 -0.04 3.95 4.16 1izeA1 SER 52 HB3 0.10 0.07 0.06 -0.04 3.93 4.12 1izeA1 GLY 53 H 0.09 0.07 0.19 -0.55 8.43 8.23 1izeA1 GLY 53 HA2 0.01 -0.09 0.35 -0.51 4.01 3.78 1izeA1 GLY 53 HA3 -0.02 0.11 0.58 -0.51 4.01 4.17 1izeA1 HIS 54 H 0.22 0.56 -0.20 -0.55 8.41 8.44 1izeA1 HIS 54 HA -0.10 0.24 0.89 -0.75 4.63 4.92 1izeA1 HIS 54 HB2 -0.17 0.01 -0.01 -0.04 3.26 3.05 1izeA1 HIS 54 HB3 -0.37 0.04 0.02 -0.04 3.20 2.85 1izeA1 HIS 54 HD2 -0.05 0.09 -0.53 -0.04 6.97 6.43 1izeA1 HIS 54 HE1 -0.06 0.29 -0.12 -0.04 7.75 7.81 1izeA1 ASP 55 H 0.03 0.15 0.18 -0.55 8.40 8.21 1izeA1 ASP 55 HA 0.07 0.05 0.59 -0.75 4.63 4.60 1izeA1 ASP 55 HB2 0.01 -0.06 0.17 -0.04 2.71 2.79 1izeA1 ASP 55 HB3 -0.01 0.04 0.08 -0.04 2.70 2.76 1izeA1 TYR 56 H -0.21 0.16 0.12 -0.55 8.29 7.80 1izeA1 TYR 56 HA 0.15 0.25 0.74 -0.75 4.56 4.95 1izeA1 TYR 56 HB2 0.18 -0.11 -0.42 -0.04 3.06 2.67 1izeA1 TYR 56 HB3 0.19 0.11 -0.44 -0.04 2.98 2.79 1izeA1 TYR 56 HD2 0.06 0.09 -0.39 -0.04 7.15 6.88 1izeA1 TYR 56 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.71 1izeA1 TYR 57 H 0.39 0.69 0.31 -0.55 8.29 9.14 1izeA1 TYR 57 HA -0.02 0.09 0.68 -0.75 4.56 4.55 1izeA1 TYR 57 HB2 0.03 0.04 -0.02 -0.04 3.06 3.06 1izeA1 TYR 57 HB3 0.09 0.07 0.09 -0.04 2.98 3.18 1izeA1 TYR 57 HD2 -0.03 0.04 -0.12 -0.04 7.15 7.00 1izeA1 TYR 57 HE2 -0.18 -0.04 -0.21 -0.04 6.85 6.38 1izeA1 THR 58 H -0.27 0.23 0.13 -0.55 8.28 7.83 1izeA1 THR 58 HA -0.27 0.12 0.93 -0.75 4.39 4.41 1izeA1 THR 58 HB -0.16 -0.04 0.10 -0.04 4.32 4.18 1izeA1 THR 58 HG23 -0.09 0.04 -0.10 -0.04 1.22 1.03 1izeA1 PRO 59 HA -0.47 -0.06 0.41 -0.51 4.44 3.80 1izeA1 PRO 59 HB2 -0.23 0.06 0.08 -0.04 2.28 2.15 1izeA1 PRO 59 HB3 -0.41 0.03 0.00 -0.04 2.02 1.60 1izeA1 PRO 59 HG2 -0.75 0.05 0.00 -0.04 2.03 1.29 1izeA1 PRO 59 HG3 -0.97 0.02 -0.05 -0.04 2.03 0.99 1izeA1 PRO 59 HD2 -0.29 0.13 0.16 -0.04 3.68 3.64 1izeA1 PRO 59 HD3 -0.55 0.14 0.09 -0.04 3.65 3.29 1izeA1 GLY 60 H -0.06 -0.01 0.20 -0.55 8.43 8.01 1izeA1 GLY 60 HA2 -0.05 0.27 0.80 -0.51 4.01 4.52 1izeA1 GLY 60 HA3 -0.03 -0.05 0.44 -0.51 4.01 3.86 1izeA1 SER 61 H 0.00 0.15 0.18 -0.55 8.46 8.25 1izeA1 SER 61 HA 0.02 0.20 0.53 -0.75 4.49 4.48 1izeA1 SER 61 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 1izeA1 SER 61 HB3 0.01 0.06 0.10 -0.04 3.93 4.06 1izeA1 SER 62 H 0.02 -0.04 -0.14 -0.55 8.46 7.76 1izeA1 SER 62 HA 0.02 0.21 0.65 -0.75 4.49 4.62 1izeA1 SER 62 HB2 0.02 0.05 0.17 -0.04 3.95 4.14 1izeA1 SER 62 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 1izeA1 ALA 63 H 0.06 0.19 -0.48 -0.55 8.40 7.62 1izeA1 ALA 63 HA 0.13 0.38 0.92 -0.75 4.34 5.02 1izeA1 ALA 63 HB3 0.15 -0.01 0.01 -0.04 1.41 1.52 1izeA1 GLN 64 H 0.17 0.52 0.31 -0.55 8.47 8.92 1izeA1 GLN 64 HA 0.10 0.12 0.84 -0.75 4.36 4.67 1izeA1 GLN 64 HB2 0.06 -0.01 0.12 -0.04 2.15 2.28 1izeA1 GLN 64 HB3 0.04 0.03 0.02 -0.04 2.02 2.07 1izeA1 GLN 64 HG2 0.05 0.06 -0.04 -0.04 2.40 2.43 1izeA1 GLN 64 HG3 0.05 0.04 -0.47 -0.04 2.39 1.98 1izeA1 GLN 64 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1izeA1 GLN 64 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 1izeA1 LYS 65 H 0.04 0.15 0.13 -0.55 8.42 8.19 1izeA1 LYS 65 HA -0.31 0.09 0.73 -0.75 4.32 4.07 1izeA1 LYS 65 HB2 -0.37 -0.01 0.09 -0.04 1.87 1.53 1izeA1 LYS 65 HB3 -0.13 -0.03 0.10 -0.04 1.79 1.70 1izeA1 LYS 65 HG2 -0.22 -0.02 -0.32 -0.04 1.46 0.86 1izeA1 LYS 65 HG3 -0.71 0.14 0.06 -0.04 1.46 0.90 1izeA1 LYS 65 HD2 -0.26 -0.01 -0.02 -0.04 1.69 1.35 1izeA1 LYS 65 HD3 -0.12 -0.03 -0.04 -0.04 1.68 1.46 1izeA1 LYS 65 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 1izeA1 LYS 65 HE3 -0.19 -0.01 -0.00 -0.04 2.99 2.74 1izeA1 ILE 66 H -0.14 0.63 0.30 -0.55 8.25 8.49 1izeA1 ILE 66 HA -0.02 0.11 0.72 -0.75 4.18 4.24 1izeA1 ILE 66 HB -0.01 -0.04 0.17 -0.04 1.89 1.97 1izeA1 ILE 66 HG12 0.01 0.04 -0.11 -0.04 1.49 1.39 1izeA1 ILE 66 HG13 0.01 -0.03 -0.15 -0.04 1.21 1.00 1izeA1 ILE 66 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1izeA1 ILE 66 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.72 1izeA1 ASP 67 H -0.03 0.22 0.08 -0.55 8.40 8.12 1izeA1 ASP 67 HA -0.04 -0.02 0.38 -0.75 4.63 4.19 1izeA1 ASP 67 HB2 -0.01 0.02 0.11 -0.04 2.71 2.78 1izeA1 ASP 67 HB3 -0.02 0.00 0.05 -0.04 2.70 2.69 1izeA1 GLY 68 H -0.02 0.10 0.20 -0.55 8.43 8.16 1izeA1 GLY 68 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.84 1izeA1 GLY 68 HA3 -0.01 0.07 0.47 -0.51 4.01 4.04 1izeA1 ALA 69 H -0.00 0.32 -0.29 -0.55 8.40 7.88 1izeA1 ALA 69 HA 0.03 0.41 0.99 -0.75 4.34 5.02 1izeA1 ALA 69 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 1izeA1 THR 70 H 0.07 0.56 0.42 -0.55 8.28 8.77 1izeA1 THR 70 HA 0.10 0.19 0.94 -0.75 4.39 4.87 1izeA1 THR 70 HB -0.08 0.01 0.16 -0.04 4.32 4.36 1izeA1 THR 70 HG23 -0.02 0.00 -0.26 -0.04 1.22 0.90 1izeA1 TRP 71 H -0.19 0.50 0.32 -0.55 7.97 8.05 1izeA1 TRP 71 HA -0.03 0.30 0.65 -0.75 4.62 4.79 1izeA1 TRP 71 HB2 -0.02 -0.06 -0.15 -0.04 3.23 2.96 1izeA1 TRP 71 HB3 0.00 0.03 -0.30 -0.04 3.23 2.92 1izeA1 TRP 71 HD1 0.01 0.00 -0.53 -0.04 7.22 6.66 1izeA1 TRP 71 HE1 0.04 0.32 -0.33 -0.04 10.20 10.19 1izeA1 TRP 71 HE3 -0.13 0.02 -0.36 -0.04 7.59 7.08 1izeA1 TRP 71 HZ2 -0.08 0.04 -0.75 -0.04 7.44 6.61 1izeA1 TRP 71 HZ3 -0.65 -0.01 -0.31 -0.04 7.13 6.13 1izeA1 TRP 71 HH2 -1.19 0.01 -0.26 -0.04 7.19 5.71 1izeA1 SER 72 H 0.15 0.36 0.09 -0.55 8.46 8.51 1izeA1 SER 72 HA -0.41 0.16 0.84 -0.75 4.49 4.32 1izeA1 SER 72 HB2 -0.22 0.04 -0.13 -0.04 3.95 3.60 1izeA1 SER 72 HB3 -0.09 0.02 0.03 -0.04 3.93 3.86 1izeA1 ILE 73 H -0.14 0.62 0.36 -0.55 8.25 8.54 1izeA1 ILE 73 HA -0.05 0.24 1.00 -0.75 4.18 4.62 1izeA1 ILE 73 HB 0.13 -0.04 -0.19 -0.04 1.89 1.76 1izeA1 ILE 73 HG12 -0.63 0.01 -0.20 -0.04 1.49 0.63 1izeA1 ILE 73 HG13 -0.11 0.09 0.11 -0.04 1.21 1.27 1izeA1 ILE 73 HG23 0.00 0.00 -0.12 -0.04 0.93 0.78 1izeA1 ILE 73 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 1izeA1 SER 74 H -0.15 0.29 0.18 -0.55 8.46 8.23 1izeA1 SER 74 HA -0.05 0.24 0.94 -0.75 4.49 4.86 1izeA1 SER 74 HB2 -0.03 -0.01 -0.08 -0.04 3.95 3.78 1izeA1 SER 74 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 1izeA1 TYR 75 H 0.19 0.62 0.15 -0.55 8.29 8.71 1izeA1 TYR 75 HA 0.17 0.24 0.82 -0.75 4.56 5.03 1izeA1 TYR 75 HB2 0.19 -0.08 0.02 -0.04 3.06 3.15 1izeA1 TYR 75 HB3 0.19 -0.07 0.10 -0.04 2.98 3.16 1izeA1 TYR 75 HD2 0.33 0.02 -0.22 -0.04 7.15 7.24 1izeA1 TYR 75 HE2 0.31 -0.02 -0.19 -0.04 6.85 6.92 1izeA1 GLY 76 H 0.28 0.17 0.15 -0.55 8.43 8.48 1izeA1 GLY 76 HA2 0.10 0.15 0.36 -0.51 4.01 4.11 1izeA1 GLY 76 HA3 0.11 0.05 0.34 -0.51 4.01 4.00 1izeA1 ASP 77 H 0.15 -0.01 -0.28 -0.55 8.40 7.72 1izeA1 ASP 77 HA 0.05 0.27 0.77 -0.75 4.63 4.97 1izeA1 ASP 77 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 1izeA1 ASP 77 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 1izeA1 GLY 78 H 0.11 0.50 -0.37 -0.55 8.43 8.13 1izeA1 GLY 78 HA2 0.07 0.08 0.29 -0.51 4.01 3.94 1izeA1 GLY 78 HA3 0.05 0.14 0.57 -0.51 4.01 4.25 1izeA1 SER 79 H 0.14 -0.06 -0.35 -0.55 8.46 7.64 1izeA1 SER 79 HA 0.10 0.07 0.48 -0.75 4.49 4.38 1izeA1 SER 79 HB2 -0.04 -0.03 0.07 -0.04 3.95 3.91 1izeA1 SER 79 HB3 -0.12 0.05 0.02 -0.04 3.93 3.84 1izeA1 SER 80 H 0.31 0.10 0.27 -0.55 8.46 8.60 1izeA1 SER 80 HA 0.21 0.16 0.65 -0.75 4.49 4.75 1izeA1 SER 80 HB2 -0.04 0.09 0.19 -0.04 3.95 4.14 1izeA1 SER 80 HB3 0.04 0.12 -0.11 -0.04 3.93 3.94 1izeA1 ALA 81 H -0.16 0.55 0.35 -0.55 8.40 8.60 1izeA1 ALA 81 HA -0.37 0.18 0.53 -0.75 4.34 3.92 1izeA1 ALA 81 HB3 -0.86 0.01 0.02 -0.04 1.41 0.53 1izeA1 SER 82 H -0.75 0.55 0.41 -0.55 8.46 8.12 1izeA1 SER 82 HA -2.30 0.10 0.52 -0.75 4.49 2.06 1izeA1 SER 82 HB2 -0.66 0.21 0.33 -0.04 3.95 3.79 1izeA1 SER 82 HB3 -0.54 -0.01 0.02 -0.04 3.93 3.36 1izeA1 GLY 83 H -1.59 0.55 0.35 -0.55 8.43 7.20 1izeA1 GLY 83 HA2 -0.30 -0.01 0.43 -0.51 4.01 3.63 1izeA1 GLY 83 HA3 -0.14 0.32 0.75 -0.51 4.01 4.43 1izeA1 ASP 84 H 0.26 0.27 0.23 -0.55 8.40 8.61 1izeA1 ASP 84 HA 0.18 0.30 1.08 -0.75 4.63 5.43 1izeA1 ASP 84 HB2 0.03 -0.02 0.24 -0.04 2.71 2.92 1izeA1 ASP 84 HB3 0.04 0.03 0.08 -0.04 2.70 2.81 1izeA1 VAL 85 H 0.06 0.31 0.21 -0.55 8.24 8.27 1izeA1 VAL 85 HA 0.22 0.21 1.23 -0.75 4.13 5.04 1izeA1 VAL 85 HB 0.06 0.03 0.02 -0.04 2.12 2.18 1izeA1 VAL 85 HG13 0.04 0.02 -0.19 -0.04 0.97 0.80 1izeA1 VAL 85 HG23 0.19 0.01 -0.41 -0.04 0.95 0.70 1izeA1 TYR 86 H 0.26 0.72 0.38 -0.55 8.29 9.09 1izeA1 TYR 86 HA 0.08 0.12 0.93 -0.75 4.56 4.94 1izeA1 TYR 86 HB2 0.17 0.01 -0.03 -0.04 3.06 3.18 1izeA1 TYR 86 HB3 0.14 0.03 -0.09 -0.04 2.98 3.02 1izeA1 TYR 86 HD2 0.14 -0.01 -0.25 -0.04 7.15 6.99 1izeA1 TYR 86 HE2 0.09 0.01 -0.11 -0.04 6.85 6.81 1izeA1 LYS 87 H 0.17 0.59 0.32 -0.55 8.42 8.95 1izeA1 LYS 87 HA 0.08 0.30 0.84 -0.75 4.32 4.79 1izeA1 LYS 87 HB2 0.07 0.02 0.16 -0.04 1.87 2.08 1izeA1 LYS 87 HB3 0.05 0.02 -0.04 -0.04 1.79 1.78 1izeA1 LYS 87 HG2 0.06 0.03 -0.19 -0.04 1.46 1.32 1izeA1 LYS 87 HG3 0.05 -0.07 -0.20 -0.04 1.46 1.20 1izeA1 LYS 87 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1izeA1 LYS 87 HD3 0.05 0.03 -0.03 -0.04 1.68 1.69 1izeA1 LYS 87 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 1izeA1 LYS 87 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1izeA1 ASP 88 H 0.05 0.65 0.17 -0.55 8.40 8.73 1izeA1 ASP 88 HA 0.06 0.27 0.57 -0.75 4.63 4.77 1izeA1 ASP 88 HB2 0.13 -0.05 -0.46 -0.04 2.71 2.29 1izeA1 ASP 88 HB3 -0.00 0.02 -0.21 -0.04 2.70 2.47 1izeA1 LYS 89 H 0.02 0.05 0.16 -0.55 8.42 8.10 1izeA1 LYS 89 HA 0.00 0.22 0.82 -0.75 4.32 4.62 1izeA1 LYS 89 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 1izeA1 LYS 89 HB3 0.01 -0.05 0.13 -0.04 1.79 1.83 1izeA1 LYS 89 HG2 0.01 0.01 -0.27 -0.04 1.46 1.17 1izeA1 LYS 89 HG3 -0.01 -0.01 -0.21 -0.04 1.46 1.19 1izeA1 LYS 89 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.60 1izeA1 LYS 89 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.57 1izeA1 LYS 89 HE2 -0.01 -0.03 -0.15 -0.04 2.99 2.75 1izeA1 LYS 89 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.88 1izeA1 VAL 90 H 0.08 0.59 0.38 -0.55 8.24 8.74 1izeA1 VAL 90 HA -0.07 0.34 1.04 -0.75 4.13 4.69 1izeA1 VAL 90 HB 0.09 -0.05 0.11 -0.04 2.12 2.23 1izeA1 VAL 90 HG13 -0.42 -0.01 -0.25 -0.04 0.97 0.25 1izeA1 VAL 90 HG23 -0.10 0.00 -0.25 -0.04 0.95 0.56 1izeA1 THR 91 H -0.08 0.63 0.28 -0.55 8.28 8.56 1izeA1 THR 91 HA 0.04 0.34 1.09 -0.75 4.39 5.11 1izeA1 THR 91 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 1izeA1 THR 91 HG23 0.01 -0.01 -0.33 -0.04 1.22 0.84 1izeA1 VAL 92 H -0.01 1.01 0.21 -0.55 8.24 8.90 1izeA1 VAL 92 HA -0.10 0.13 0.95 -0.75 4.13 4.37 1izeA1 VAL 92 HB -0.30 0.04 0.06 -0.04 2.12 1.87 1izeA1 VAL 92 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1izeA1 VAL 92 HG23 -0.78 -0.01 -0.26 -0.04 0.95 -0.14 1izeA1 GLY 93 H -0.00 0.19 0.09 -0.55 8.43 8.16 1izeA1 GLY 93 HA2 0.04 0.02 0.39 -0.51 4.01 3.95 1izeA1 GLY 93 HA3 0.08 0.18 0.35 -0.51 4.01 4.11 1izeA1 GLY 94 H 0.02 0.02 -0.31 -0.55 8.43 7.61 1izeA1 GLY 94 HA2 0.03 -0.05 0.29 -0.51 4.01 3.77 1izeA1 GLY 94 HA3 0.04 0.20 0.70 -0.51 4.01 4.44 1izeA1 VAL 95 H 0.03 0.54 -0.44 -0.55 8.24 7.82 1izeA1 VAL 95 HA 0.05 0.28 0.68 -0.75 4.13 4.38 1izeA1 VAL 95 HB -0.00 -0.03 0.06 -0.04 2.12 2.11 1izeA1 VAL 95 HG13 -0.04 -0.00 -0.17 -0.04 0.97 0.72 1izeA1 VAL 95 HG23 0.08 0.04 -0.22 -0.04 0.95 0.81 1izeA1 SER 96 H 0.06 0.32 0.21 -0.55 8.46 8.51 1izeA1 SER 96 HA 0.22 0.31 1.12 -0.75 4.49 5.38 1izeA1 SER 96 HB2 0.04 0.03 -0.05 -0.04 3.95 3.94 1izeA1 SER 96 HB3 0.06 -0.07 -0.08 -0.04 3.93 3.80 1izeA1 TYR 97 H 0.22 0.51 0.27 -0.55 8.29 8.74 1izeA1 TYR 97 HA -0.02 0.15 0.69 -0.75 4.56 4.62 1izeA1 TYR 97 HB2 -0.14 0.11 -0.16 -0.04 3.06 2.83 1izeA1 TYR 97 HB3 0.08 -0.05 0.10 -0.04 2.98 3.07 1izeA1 TYR 97 HD2 -0.04 0.05 -0.11 -0.04 7.15 7.01 1izeA1 TYR 97 HE2 -0.04 0.15 -0.16 -0.04 6.85 6.76 1izeA1 ASP 98 H -0.47 0.22 0.11 -0.55 8.40 7.71 1izeA1 ASP 98 HA -0.09 0.06 0.66 -0.75 4.63 4.51 1izeA1 ASP 98 HB2 -0.23 0.03 0.06 -0.04 2.71 2.53 1izeA1 ASP 98 HB3 -0.11 0.04 0.06 -0.04 2.70 2.65 1izeA1 SER 99 H -0.91 0.04 -0.21 -0.55 8.46 6.84 1izeA1 SER 99 HA -0.04 0.26 0.85 -0.75 4.49 4.82 1izeA1 SER 99 HB2 -0.14 -0.01 0.05 -0.04 3.95 3.81 1izeA1 SER 99 HB3 0.02 0.02 0.13 -0.04 3.93 4.06 1izeA1 GLN 100 H 0.15 0.35 -0.17 -0.55 8.47 8.25 1izeA1 GLN 100 HA 0.24 0.05 0.49 -0.75 4.36 4.38 1izeA1 GLN 100 HB2 0.35 -0.04 0.05 -0.04 2.15 2.48 1izeA1 GLN 100 HB3 0.13 0.11 0.03 -0.04 2.02 2.25 1izeA1 GLN 100 HG2 0.09 -0.07 -0.11 -0.04 2.40 2.27 1izeA1 GLN 100 HG3 0.03 0.14 -0.47 -0.04 2.39 2.05 1izeA1 GLN 100 HE21 0.00 0.21 0.03 -0.04 6.97 7.17 1izeA1 GLN 100 HE22 -0.00 0.28 0.09 -0.04 7.69 8.01 1izeA1 ALA 101 H 0.06 0.14 0.19 -0.55 8.40 8.23 1izeA1 ALA 101 HA 0.05 0.19 0.63 -0.75 4.34 4.45 1izeA1 ALA 101 HB3 0.01 -0.01 0.09 -0.04 1.41 1.47 1izeA1 VAL 102 H 0.04 0.93 0.41 -0.55 8.24 9.07 1izeA1 VAL 102 HA -0.11 0.17 0.82 -0.75 4.13 4.26 1izeA1 VAL 102 HB -0.05 -0.06 -0.02 -0.04 2.12 1.95 1izeA1 VAL 102 HG13 -0.40 -0.02 -0.31 -0.04 0.97 0.19 1izeA1 VAL 102 HG23 -0.17 0.04 -0.27 -0.04 0.95 0.51 1izeA1 GLU 103 H -0.19 0.73 0.28 -0.55 8.60 8.87 1izeA1 GLU 103 HA -0.10 0.18 0.83 -0.75 4.29 4.45 1izeA1 GLU 103 HB2 -0.82 -0.00 0.01 -0.04 2.09 1.23 1izeA1 GLU 103 HB3 -2.53 -0.01 -0.16 -0.04 1.99 -0.75 1izeA1 GLU 103 HG2 -0.50 0.04 -0.21 -0.04 2.34 1.64 1izeA1 GLU 103 HG3 -0.31 0.03 -0.23 -0.04 2.34 1.79 1izeA1 SER 104 H 0.38 0.42 0.24 -0.55 8.46 8.96 1izeA1 SER 104 HA 0.34 0.09 0.56 -0.75 4.49 4.73 1izeA1 SER 104 HB2 0.39 -0.00 -0.05 -0.04 3.95 4.25 1izeA1 SER 104 HB3 0.49 -0.02 0.03 -0.04 3.93 4.39 1izeA1 ALA 105 H 0.39 0.51 0.24 -0.55 8.40 8.99 1izeA1 ALA 105 HA 0.28 0.10 0.47 -0.75 4.34 4.44 1izeA1 ALA 105 HB3 0.07 -0.00 -0.00 -0.04 1.41 1.43 1izeA1 GLU 106 H -0.19 0.72 0.65 -0.55 8.60 9.24 1izeA1 GLU 106 HA -0.03 0.24 0.69 -0.75 4.29 4.43 1izeA1 GLU 106 HB2 -0.17 0.01 0.12 -0.04 2.09 2.01 1izeA1 GLU 106 HB3 -0.08 0.00 0.09 -0.04 1.99 1.96 1izeA1 GLU 106 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 1izeA1 GLU 106 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.25 1izeA1 LYS 107 H -0.27 0.35 0.35 -0.55 8.42 8.29 1izeA1 LYS 107 HA -0.13 0.16 0.77 -0.75 4.32 4.37 1izeA1 LYS 107 HB2 -0.25 -0.08 0.04 -0.04 1.87 1.54 1izeA1 LYS 107 HB3 -0.15 0.01 -0.01 -0.04 1.79 1.61 1izeA1 LYS 107 HG2 -0.11 0.22 -0.10 -0.04 1.46 1.43 1izeA1 LYS 107 HG3 -0.17 -0.06 -0.31 -0.04 1.46 0.88 1izeA1 LYS 107 HD2 -0.14 -0.02 -0.07 -0.04 1.69 1.42 1izeA1 LYS 107 HD3 -0.10 -0.01 -0.04 -0.04 1.68 1.50 1izeA1 LYS 107 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.91 1izeA1 LYS 107 HE3 -0.09 -0.00 -0.05 -0.04 2.99 2.80 1izeA1 VAL 108 H -0.11 0.33 0.16 -0.55 8.24 8.06 1izeA1 VAL 108 HA -0.20 0.15 0.91 -0.75 4.13 4.23 1izeA1 VAL 108 HB -0.40 -0.00 -0.18 -0.04 2.12 1.50 1izeA1 VAL 108 HG13 -0.17 0.02 -0.10 -0.04 0.97 0.67 1izeA1 VAL 108 HG23 0.04 0.05 -0.03 -0.04 0.95 0.97 1izeA1 SER 109 H 0.18 0.48 0.31 -0.55 8.46 8.88 1izeA1 SER 109 HA 0.06 0.18 0.65 -0.75 4.49 4.62 1izeA1 SER 109 HB2 0.07 -0.00 0.21 -0.04 3.95 4.18 1izeA1 SER 109 HB3 0.08 0.10 0.17 -0.04 3.93 4.24 1izeA1 SER 110 H 0.06 0.18 0.18 -0.55 8.46 8.34 1izeA1 SER 110 HA 0.11 0.14 0.37 -0.75 4.49 4.35 1izeA1 SER 110 HB2 0.05 0.06 0.04 -0.04 3.95 4.06 1izeA1 SER 110 HB3 0.04 0.05 0.14 -0.04 3.93 4.12 1izeA1 GLU 111 H -0.02 0.05 -0.17 -0.55 8.60 7.91 1izeA1 GLU 111 HA -0.04 0.10 0.35 -0.75 4.29 3.94 1izeA1 GLU 111 HB2 -0.14 0.00 0.08 -0.04 2.09 1.99 1izeA1 GLU 111 HB3 -0.53 -0.06 -0.00 -0.04 1.99 1.36 1izeA1 GLU 111 HG2 -0.24 0.04 -0.06 -0.04 2.34 2.04 1izeA1 GLU 111 HG3 -0.11 0.04 0.05 -0.04 2.34 2.28 1izeA1 PHE 112 H 0.13 0.17 -0.30 -0.55 8.34 7.79 1izeA1 PHE 112 HA 0.27 0.11 0.61 -0.75 4.62 4.85 1izeA1 PHE 112 HB2 0.36 0.08 0.03 -0.04 3.15 3.58 1izeA1 PHE 112 HB3 0.65 0.08 -0.07 -0.04 3.06 3.67 1izeA1 PHE 112 HD2 0.25 0.05 -0.00 -0.04 7.28 7.54 1izeA1 PHE 112 HE2 0.22 -0.03 -0.13 -0.04 7.38 7.40 1izeA1 PHE 112 HZ -0.15 -0.03 -0.15 -0.04 7.32 6.95 1izeA1 THR 113 H 0.35 0.18 -0.07 -0.55 8.28 8.18 1izeA1 THR 113 HA 0.42 0.18 0.35 -0.75 4.39 4.58 1izeA1 THR 113 HB 0.25 0.16 0.10 -0.04 4.32 4.78 1izeA1 THR 113 HG23 0.23 0.01 -0.06 -0.04 1.22 1.37 1izeA1 GLN 114 H 0.18 0.29 -0.29 -0.55 8.47 8.12 1izeA1 GLN 114 HA 0.11 0.11 0.49 -0.75 4.36 4.32 1izeA1 GLN 114 HB2 0.07 0.08 0.07 -0.04 2.15 2.34 1izeA1 GLN 114 HB3 0.04 -0.06 -0.04 -0.04 2.02 1.93 1izeA1 GLN 114 HG2 0.07 0.00 0.01 -0.04 2.40 2.44 1izeA1 GLN 114 HG3 0.04 -0.06 -0.00 -0.04 2.39 2.32 1izeA1 GLN 114 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1izeA1 GLN 114 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1izeA1 ASP 115 H 0.16 0.23 -0.25 -0.55 8.40 7.99 1izeA1 ASP 115 HA -0.00 0.03 0.67 -0.75 4.63 4.57 1izeA1 ASP 115 HB2 0.05 0.01 0.10 -0.04 2.71 2.82 1izeA1 ASP 115 HB3 0.13 0.12 0.23 -0.04 2.70 3.14 1izeA1 THR 116 H -0.14 0.26 0.15 -0.55 8.28 8.00 1izeA1 THR 116 HA -1.14 0.21 0.15 -0.75 4.39 2.85 1izeA1 THR 116 HB -0.29 0.19 0.06 -0.04 4.32 4.25 1izeA1 THR 116 HG23 -0.19 0.05 0.04 -0.04 1.22 1.07 1izeA1 ALA 117 H -0.11 -0.03 -0.41 -0.55 8.40 7.31 1izeA1 ALA 117 HA -0.10 0.11 0.54 -0.75 4.34 4.14 1izeA1 ALA 117 HB3 -0.06 -0.02 0.00 -0.04 1.41 1.29 1izeA1 ASN 118 H -0.02 0.40 -0.17 -0.55 8.53 8.20 1izeA1 ASN 118 HA 0.00 0.05 0.61 -0.75 4.76 4.68 1izeA1 ASN 118 HB2 0.09 -0.11 0.04 -0.04 2.88 2.87 1izeA1 ASN 118 HB3 0.20 0.25 0.22 -0.04 2.79 3.42 1izeA1 ASN 118 HD21 0.18 -0.06 -0.05 -0.04 7.03 7.06 1izeA1 ASN 118 HD22 0.16 -0.01 -0.04 -0.04 7.74 7.81 1izeA1 ASP 119 H -0.04 0.71 0.37 -0.55 8.40 8.89 1izeA1 ASP 119 HA -0.20 0.24 0.92 -0.75 4.63 4.84 1izeA1 ASP 119 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.72 1izeA1 ASP 119 HB3 0.05 0.01 0.25 -0.04 2.70 2.96 1izeA1 GLY 120 H -0.15 0.12 -0.04 -0.55 8.43 7.82 1izeA1 GLY 120 HA2 -1.57 -0.04 0.24 -0.51 4.01 2.14 1izeA1 GLY 120 HA3 -0.62 0.33 0.99 -0.51 4.01 4.20 1izeA1 LEU 121 H -1.36 0.39 0.31 -0.55 8.37 7.16 1izeA1 LEU 121 HA -0.27 0.13 1.08 -0.75 4.35 4.53 1izeA1 LEU 121 HB2 -0.54 -0.06 0.06 -0.04 1.64 1.07 1izeA1 LEU 121 HB3 -0.13 0.00 -0.06 -0.04 1.64 1.41 1izeA1 LEU 121 HG -0.06 0.13 0.03 -0.04 1.64 1.70 1izeA1 LEU 121 HD13 -0.21 0.01 -0.32 -0.04 0.93 0.37 1izeA1 LEU 121 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.81 1izeA1 LEU 122 H -0.16 0.55 0.10 -0.55 8.37 8.31 1izeA1 LEU 122 HA -0.26 0.09 0.82 -0.75 4.35 4.25 1izeA1 LEU 122 HB2 -0.37 0.05 -0.20 -0.04 1.64 1.07 1izeA1 LEU 122 HB3 -0.76 -0.05 -0.00 -0.04 1.64 0.78 1izeA1 LEU 122 HG -0.37 -0.02 -0.05 -0.04 1.64 1.16 1izeA1 LEU 122 HD13 -0.73 0.02 -0.16 -0.04 0.93 0.01 1izeA1 LEU 122 HD23 -0.71 -0.00 -0.33 -0.04 0.89 -0.19 1izeA1 GLY 123 H -0.11 0.16 -0.32 -0.55 8.43 7.62 1izeA1 GLY 123 HA2 -0.00 0.14 0.54 -0.51 4.01 4.19 1izeA1 GLY 123 HA3 0.02 -0.16 0.00 -0.51 4.01 3.35 1izeA1 LEU 124 H 0.01 0.56 0.34 -0.55 8.37 8.73 1izeA1 LEU 124 HA -0.08 0.10 0.90 -0.75 4.35 4.51 1izeA1 LEU 124 HB2 -0.18 -0.11 -0.17 -0.04 1.64 1.14 1izeA1 LEU 124 HB3 -0.46 0.02 0.11 -0.04 1.64 1.26 1izeA1 LEU 124 HG -0.42 0.05 -0.47 -0.04 1.64 0.75 1izeA1 LEU 124 HD13 -0.70 -0.01 -0.17 -0.04 0.93 0.01 1izeA1 LEU 124 HD23 -0.57 0.01 -0.09 -0.04 0.89 0.20 1izeA1 ALA 125 H 0.14 0.47 0.05 -0.55 8.40 8.50 1izeA1 ALA 125 HA 0.34 0.12 0.58 -0.75 4.34 4.63 1izeA1 ALA 125 HB3 0.26 0.01 -0.23 -0.04 1.41 1.41 1izeA1 PHE 126 H 0.16 0.57 0.17 -0.55 8.34 8.69 1izeA1 PHE 126 HA 0.01 0.08 0.58 -0.75 4.62 4.53 1izeA1 PHE 126 HB2 -0.17 0.02 0.15 -0.04 3.15 3.11 1izeA1 PHE 126 HB3 -0.11 -0.05 0.08 -0.04 3.06 2.93 1izeA1 PHE 126 HD2 -0.27 0.05 -0.16 -0.04 7.28 6.85 1izeA1 PHE 126 HE2 -0.86 0.03 -0.15 -0.04 7.38 6.35 1izeA1 PHE 126 HZ -1.42 -0.01 -0.08 -0.04 7.32 5.76 1izeA1 SER 127 H 0.09 0.16 0.18 -0.55 8.46 8.35 1izeA1 SER 127 HA 0.04 0.08 0.38 -0.75 4.49 4.23 1izeA1 SER 127 HB2 0.03 0.04 0.08 -0.04 3.95 4.07 1izeA1 SER 127 HB3 0.01 0.21 0.13 -0.04 3.93 4.25 1izeA1 SER 128 H 0.07 0.00 -0.57 -0.55 8.46 7.42 1izeA1 SER 128 HA 0.00 0.10 0.36 -0.75 4.49 4.20 1izeA1 SER 128 HB2 -0.04 0.06 0.05 -0.04 3.95 3.98 1izeA1 SER 128 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 1izeA1 ILE 129 H 0.01 0.33 -0.39 -0.55 8.25 7.66 1izeA1 ILE 129 HA -0.02 0.33 1.00 -0.75 4.18 4.74 1izeA1 ILE 129 HB -0.03 -0.05 0.12 -0.04 1.89 1.90 1izeA1 ILE 129 HG12 -0.03 0.22 0.02 -0.04 1.49 1.66 1izeA1 ILE 129 HG13 0.03 -0.16 -0.24 -0.04 1.21 0.80 1izeA1 ILE 129 HG23 -0.17 0.02 -0.15 -0.04 0.93 0.59 1izeA1 ILE 129 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.56 1izeA1 ASN 130 H 0.02 0.49 -0.16 -0.55 8.53 8.33 1izeA1 ASN 130 HA 0.04 -0.14 0.30 -0.75 4.76 4.22 1izeA1 ASN 130 HB2 0.02 0.07 0.19 -0.04 2.88 3.12 1izeA1 ASN 130 HB3 0.02 0.13 0.19 -0.04 2.79 3.09 1izeA1 ASN 130 HD21 -0.03 -0.09 0.03 -0.04 7.03 6.90 1izeA1 ASN 130 HD22 0.00 0.42 0.13 -0.04 7.74 8.24 1izeA1 THR 131 H 0.07 -0.02 0.09 -0.55 8.28 7.87 1izeA1 THR 131 HA 0.06 0.34 0.74 -0.75 4.39 4.77 1izeA1 THR 131 HB 0.09 0.09 0.20 -0.04 4.32 4.66 1izeA1 THR 131 HG23 0.07 -0.00 0.02 -0.04 1.22 1.27 1izeA1 VAL 132 H 0.06 -0.06 -0.20 -0.55 8.24 7.49 1izeA1 VAL 132 HA 0.17 0.16 0.50 -0.75 4.13 4.19 1izeA1 VAL 132 HB 0.04 -0.14 0.09 -0.04 2.12 2.07 1izeA1 VAL 132 HG13 0.07 0.02 -0.19 -0.04 0.97 0.83 1izeA1 VAL 132 HG23 0.04 -0.04 -0.07 -0.04 0.95 0.83 1izeA1 GLN 133 H 0.09 0.63 0.41 -0.55 8.47 9.06 1izeA1 GLN 133 HA 0.03 0.17 0.54 -0.75 4.36 4.36 1izeA1 GLN 133 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 1izeA1 GLN 133 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 1izeA1 GLN 133 HG2 0.03 0.09 -0.14 -0.04 2.40 2.33 1izeA1 GLN 133 HG3 0.04 0.16 -0.21 -0.04 2.39 2.35 1izeA1 GLN 133 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.86 1izeA1 GLN 133 HE22 0.01 0.05 -0.03 -0.04 7.69 7.69 1izeA1 PRO 134 HA 0.02 0.07 0.37 -0.51 4.44 4.39 1izeA1 PRO 134 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 1izeA1 PRO 134 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1izeA1 PRO 134 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 1izeA1 PRO 134 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1izeA1 PRO 134 HD2 0.02 0.11 0.36 -0.04 3.68 4.13 1izeA1 PRO 134 HD3 0.01 0.19 0.14 -0.04 3.65 3.96 1izeA1 THR 135 H 0.02 0.17 -0.21 -0.55 8.28 7.71 1izeA1 THR 135 HA 0.01 0.24 0.94 -0.75 4.39 4.83 1izeA1 THR 135 HB 0.02 -0.05 -0.02 -0.04 4.32 4.23 1izeA1 THR 135 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 1izeA1 PRO 136 HA 0.03 0.00 0.41 -0.51 4.44 4.36 1izeA1 PRO 136 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.19 1izeA1 PRO 136 HB3 0.02 0.12 0.05 -0.04 2.02 2.17 1izeA1 PRO 136 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 1izeA1 PRO 136 HG3 0.02 0.16 0.01 -0.04 2.03 2.18 1izeA1 PRO 136 HD2 0.01 0.01 0.19 -0.04 3.68 3.85 1izeA1 PRO 136 HD3 0.01 0.25 0.28 -0.04 3.65 4.15 1izeA1 GLN 137 H 0.02 -0.01 0.15 -0.55 8.47 8.08 1izeA1 GLN 137 HA 0.01 0.21 0.81 -0.75 4.36 4.64 1izeA1 GLN 137 HB2 -0.00 -0.07 0.05 -0.04 2.15 2.08 1izeA1 GLN 137 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 1izeA1 GLN 137 HG2 0.02 0.06 -0.09 -0.04 2.40 2.35 1izeA1 GLN 137 HG3 0.01 -0.05 -0.05 -0.04 2.39 2.26 1izeA1 GLN 137 HE21 0.02 -0.04 -0.13 -0.04 6.97 6.78 1izeA1 GLN 137 HE22 0.02 0.23 -0.21 -0.04 7.69 7.70 1izeA1 LYS 138 H -0.01 0.13 0.17 -0.55 8.42 8.16 1izeA1 LYS 138 HA -0.01 0.13 0.86 -0.75 4.32 4.54 1izeA1 LYS 138 HB2 -0.08 0.02 0.04 -0.04 1.87 1.81 1izeA1 LYS 138 HB3 -0.07 -0.06 0.05 -0.04 1.79 1.66 1izeA1 LYS 138 HG2 -0.02 0.05 -0.17 -0.04 1.46 1.28 1izeA1 LYS 138 HG3 -0.02 0.03 0.00 -0.04 1.46 1.42 1izeA1 LYS 138 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.51 1izeA1 LYS 138 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.60 1izeA1 LYS 138 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.86 1izeA1 LYS 138 HE3 -0.12 -0.03 -0.16 -0.04 2.99 2.64 1izeA1 THR 139 H -0.01 0.04 0.19 -0.55 8.28 7.95 1izeA1 THR 139 HA -0.01 0.16 0.46 -0.75 4.39 4.24 1izeA1 THR 139 HB 0.02 0.16 0.16 -0.04 4.32 4.62 1izeA1 THR 139 HG23 0.02 0.08 -0.03 -0.04 1.22 1.26 1izeA1 PHE 140 H 0.07 0.22 0.13 -0.55 8.34 8.21 1izeA1 PHE 140 HA -0.16 0.10 0.36 -0.75 4.62 4.17 1izeA1 PHE 140 HB2 -0.17 0.04 0.06 -0.04 3.15 3.04 1izeA1 PHE 140 HB3 -0.19 -0.01 0.04 -0.04 3.06 2.85 1izeA1 PHE 140 HD2 -0.15 -0.03 -0.14 -0.04 7.28 6.92 1izeA1 PHE 140 HE2 -0.34 0.08 -0.13 -0.04 7.38 6.96 1izeA1 PHE 140 HZ -0.19 0.17 -0.24 -0.04 7.32 7.02 1izeA1 PHE 141 H 0.14 0.14 -0.17 -0.55 8.34 7.89 1izeA1 PHE 141 HA -0.19 0.12 0.33 -0.75 4.62 4.12 1izeA1 PHE 141 HB2 -0.11 0.03 0.03 -0.04 3.15 3.06 1izeA1 PHE 141 HB3 -0.04 -0.01 0.02 -0.04 3.06 2.99 1izeA1 PHE 141 HD2 0.18 0.01 -0.09 -0.04 7.28 7.33 1izeA1 PHE 141 HE2 0.30 0.05 -0.13 -0.04 7.38 7.56 1izeA1 PHE 141 HZ 0.24 0.07 -0.52 -0.04 7.32 7.06 1izeA1 ASP 142 H -0.04 0.05 -0.25 -0.55 8.40 7.61 1izeA1 ASP 142 HA -0.32 0.08 0.41 -0.75 4.63 4.04 1izeA1 ASP 142 HB2 -0.08 -0.05 0.11 -0.04 2.71 2.65 1izeA1 ASP 142 HB3 -0.11 0.07 -0.01 -0.04 2.70 2.61 1izeA1 ASN 143 H -0.35 0.36 -0.41 -0.55 8.53 7.58 1izeA1 ASN 143 HA -0.41 0.07 0.47 -0.75 4.76 4.13 1izeA1 ASN 143 HB2 -0.70 0.10 0.07 -0.04 2.88 2.31 1izeA1 ASN 143 HB3 -1.87 -0.05 -0.06 -0.04 2.79 0.77 1izeA1 ASN 143 HD21 -0.12 -0.03 -0.04 -0.04 7.03 6.80 1izeA1 ASN 143 HD22 -0.28 -0.06 -0.12 -0.04 7.74 7.24 1izeA1 VAL 144 H -0.52 0.31 -0.19 -0.55 8.24 7.30 1izeA1 VAL 144 HA -0.24 0.23 0.97 -0.75 4.13 4.34 1izeA1 VAL 144 HB -0.23 0.03 -0.00 -0.04 2.12 1.87 1izeA1 VAL 144 HG13 -0.63 0.02 -0.19 -0.04 0.97 0.14 1izeA1 VAL 144 HG23 -0.45 0.04 -0.10 -0.04 0.95 0.39 1izeA1 LYS 145 H -0.45 0.50 -0.01 -0.55 8.42 7.91 1izeA1 LYS 145 HA -0.18 0.02 0.31 -0.75 4.32 3.72 1izeA1 LYS 145 HB2 -0.33 -0.09 0.04 -0.04 1.87 1.46 1izeA1 LYS 145 HB3 -1.15 0.07 0.08 -0.04 1.79 0.74 1izeA1 LYS 145 HG2 -0.35 0.17 0.06 -0.04 1.46 1.30 1izeA1 LYS 145 HG3 -0.20 0.02 -0.15 -0.04 1.46 1.09 1izeA1 LYS 145 HD2 -0.15 -0.02 -0.05 -0.04 1.69 1.43 1izeA1 LYS 145 HD3 -0.47 -0.07 -0.06 -0.04 1.68 1.04 1izeA1 LYS 145 HE2 -0.15 0.06 0.07 -0.04 2.99 2.94 1izeA1 LYS 145 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.87 1izeA1 SER 146 H -0.15 0.15 -0.41 -0.55 8.46 7.50 1izeA1 SER 146 HA -0.05 0.08 0.42 -0.75 4.49 4.20 1izeA1 SER 146 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.93 1izeA1 SER 146 HB3 -0.07 -0.03 0.04 -0.04 3.93 3.83 1izeA1 SER 147 H -0.06 0.48 -0.25 -0.55 8.46 8.08 1izeA1 SER 147 HA -0.00 0.10 0.71 -0.75 4.49 4.55 1izeA1 SER 147 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 1izeA1 SER 147 HB3 -0.01 -0.10 0.06 -0.04 3.93 3.85 1izeA1 LEU 148 H -0.00 0.20 -0.32 -0.55 8.37 7.70 1izeA1 LEU 148 HA 0.07 0.20 0.74 -0.75 4.35 4.60 1izeA1 LEU 148 HB2 0.09 0.07 -0.01 -0.04 1.64 1.75 1izeA1 LEU 148 HB3 0.16 -0.08 0.22 -0.04 1.64 1.90 1izeA1 LEU 148 HG 0.03 0.09 -0.19 -0.04 1.64 1.53 1izeA1 LEU 148 HD13 0.34 -0.07 0.02 -0.04 0.93 1.18 1izeA1 LEU 148 HD23 0.14 0.01 -0.22 -0.04 0.89 0.78 1izeA1 SER 149 H 0.09 0.56 0.37 -0.55 8.46 8.94 1izeA1 SER 149 HA 0.05 0.01 0.44 -0.75 4.49 4.23 1izeA1 SER 149 HB2 0.05 -0.08 0.14 -0.04 3.95 4.02 1izeA1 SER 149 HB3 0.11 0.20 0.23 -0.04 3.93 4.43 1izeA1 GLU 150 H 0.13 0.21 0.05 -0.55 8.60 8.45 1izeA1 GLU 150 HA 0.08 0.21 0.69 -0.75 4.29 4.51 1izeA1 GLU 150 HB2 0.13 -0.03 -0.13 -0.04 2.09 2.02 1izeA1 GLU 150 HB3 0.09 -0.07 -0.09 -0.04 1.99 1.88 1izeA1 GLU 150 HG2 0.07 0.07 -0.04 -0.04 2.34 2.40 1izeA1 GLU 150 HG3 0.09 -0.00 -0.43 -0.04 2.34 1.96 1izeA1 PRO 151 HA 0.14 0.16 0.57 -0.51 4.44 4.81 1izeA1 PRO 151 HB2 0.12 -0.09 0.15 -0.04 2.28 2.42 1izeA1 PRO 151 HB3 0.03 0.17 0.04 -0.04 2.02 2.22 1izeA1 PRO 151 HG2 0.12 -0.19 0.08 -0.04 2.03 2.00 1izeA1 PRO 151 HG3 0.06 0.09 0.04 -0.04 2.03 2.19 1izeA1 PRO 151 HD2 0.08 0.04 0.12 -0.04 3.68 3.87 1izeA1 PRO 151 HD3 0.06 0.27 0.11 -0.04 3.65 4.05 1izeA1 ILE 152 H 0.31 0.63 0.15 -0.55 8.25 8.79 1izeA1 ILE 152 HA 0.27 0.23 0.97 -0.75 4.18 4.90 1izeA1 ILE 152 HB -0.05 0.03 -0.13 -0.04 1.89 1.70 1izeA1 ILE 152 HG12 0.14 0.04 -0.35 -0.04 1.49 1.29 1izeA1 ILE 152 HG13 0.08 -0.05 -0.53 -0.04 1.21 0.68 1izeA1 ILE 152 HG23 0.09 -0.06 -0.37 -0.04 0.93 0.56 1izeA1 ILE 152 HD13 0.04 -0.03 -0.37 -0.04 0.88 0.48 1izeA1 PHE 153 H -0.43 0.55 0.37 -0.55 8.34 8.28 1izeA1 PHE 153 HA -0.29 0.27 0.90 -0.75 4.62 4.75 1izeA1 PHE 153 HB2 -0.95 0.11 0.18 -0.04 3.15 2.45 1izeA1 PHE 153 HB3 -0.59 -0.02 0.05 -0.04 3.06 2.46 1izeA1 PHE 153 HD2 -1.11 0.03 -0.13 -0.04 7.28 6.02 1izeA1 PHE 153 HE2 -0.91 -0.01 -0.04 -0.04 7.38 6.38 1izeA1 PHE 153 HZ -1.15 0.04 0.03 -0.04 7.32 6.19 1izeA1 ALA 154 H -0.21 0.59 0.44 -0.55 8.40 8.67 1izeA1 ALA 154 HA -0.44 0.29 1.18 -0.75 4.34 4.62 1izeA1 ALA 154 HB3 -0.60 -0.02 -0.02 -0.04 1.41 0.73 1izeA1 VAL 155 H -0.54 0.57 0.40 -0.55 8.24 8.13 1izeA1 VAL 155 HA -0.48 0.27 1.16 -0.75 4.13 4.32 1izeA1 VAL 155 HB -0.45 -0.03 -0.08 -0.04 2.12 1.51 1izeA1 VAL 155 HG13 -0.14 0.01 0.06 -0.04 0.97 0.86 1izeA1 VAL 155 HG23 -0.84 0.00 -0.06 -0.04 0.95 0.01 1izeA1 ALA 156 H -0.32 0.66 0.25 -0.55 8.40 8.45 1izeA1 ALA 156 HA -0.09 0.35 0.95 -0.75 4.34 4.80 1izeA1 ALA 156 HB3 0.13 -0.02 0.13 -0.04 1.41 1.61 1izeA1 LEU 157 H -0.22 0.22 0.02 -0.55 8.37 7.85 1izeA1 LEU 157 HA -0.28 0.01 0.68 -0.75 4.35 4.00 1izeA1 LEU 157 HB2 -0.32 0.04 -0.07 -0.04 1.64 1.24 1izeA1 LEU 157 HB3 -0.92 0.06 -0.01 -0.04 1.64 0.73 1izeA1 LEU 157 HG -0.39 -0.05 -0.06 -0.04 1.64 1.10 1izeA1 LEU 157 HD13 -0.48 -0.01 -0.04 -0.04 0.93 0.36 1izeA1 LEU 157 HD23 -0.63 -0.01 -0.08 -0.04 0.89 0.13 1izeA1 LYS 158 H 0.09 0.15 0.18 -0.55 8.42 8.29 1izeA1 LYS 158 HA 0.05 0.32 0.97 -0.75 4.32 4.90 1izeA1 LYS 158 HB2 0.07 0.13 -0.24 -0.04 1.87 1.78 1izeA1 LYS 158 HB3 0.06 -0.01 -0.03 -0.04 1.79 1.77 1izeA1 LYS 158 HG2 0.01 -0.10 -0.24 -0.04 1.46 1.09 1izeA1 LYS 158 HG3 0.03 0.19 -0.10 -0.04 1.46 1.55 1izeA1 LYS 158 HD2 0.03 0.25 -0.25 -0.04 1.69 1.68 1izeA1 LYS 158 HD3 0.02 -0.07 -0.18 -0.04 1.68 1.42 1izeA1 LYS 158 HE2 0.07 -0.04 -0.00 -0.04 2.99 2.98 1izeA1 LYS 158 HE3 0.06 0.03 -0.03 -0.04 2.99 3.00 1izeA1 HIS 159 H 0.11 0.21 0.12 -0.55 8.41 8.31 1izeA1 HIS 159 HA -0.04 0.06 0.64 -0.75 4.63 4.54 1izeA1 HIS 159 HB2 -0.60 0.06 0.06 -0.04 3.26 2.74 1izeA1 HIS 159 HB3 -0.05 -0.00 0.16 -0.04 3.20 3.27 1izeA1 HIS 159 HD2 0.21 -0.03 -0.04 -0.04 6.97 7.07 1izeA1 HIS 159 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 1izeA1 ASN 160 H -0.07 0.15 0.20 -0.55 8.53 8.25 1izeA1 ASN 160 HA -0.15 -0.01 0.33 -0.75 4.76 4.18 1izeA1 ASN 160 HB2 -0.45 -0.05 -0.01 -0.04 2.88 2.33 1izeA1 ASN 160 HB3 -0.52 0.14 -0.09 -0.04 2.79 2.27 1izeA1 ASN 160 HD21 -0.09 -0.04 0.06 -0.04 7.03 6.91 1izeA1 ASN 160 HD22 -0.16 0.03 0.06 -0.04 7.74 7.62 1izeA1 ALA 161 H -0.01 0.27 -0.27 -0.55 8.40 7.84 1izeA1 ALA 161 HA -0.03 0.06 0.52 -0.75 4.34 4.14 1izeA1 ALA 161 HB3 -0.00 0.03 -0.10 -0.04 1.41 1.30 1izeA1 PRO 162 HA 0.03 0.11 0.65 -0.51 4.44 4.71 1izeA1 PRO 162 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 1izeA1 PRO 162 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1izeA1 PRO 162 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 1izeA1 PRO 162 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 1izeA1 PRO 162 HD2 0.00 0.11 0.22 -0.04 3.68 3.97 1izeA1 PRO 162 HD3 -0.01 0.11 0.22 -0.04 3.65 3.93 1izeA1 GLY 163 H 0.04 0.53 0.47 -0.55 8.43 8.93 1izeA1 GLY 163 HA2 0.01 0.20 0.92 -0.51 4.01 4.62 1izeA1 GLY 163 HA3 -0.02 0.06 0.56 -0.51 4.01 4.10 1izeA1 VAL 164 H -0.09 0.49 0.34 -0.55 8.24 8.43 1izeA1 VAL 164 HA 0.01 0.23 0.96 -0.75 4.13 4.58 1izeA1 VAL 164 HB 0.03 0.06 -0.26 -0.04 2.12 1.91 1izeA1 VAL 164 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1izeA1 VAL 164 HG23 0.09 0.01 -0.10 -0.04 0.95 0.91 1izeA1 TYR 165 H 0.15 0.54 0.35 -0.55 8.29 8.78 1izeA1 TYR 165 HA -0.09 0.23 1.02 -0.75 4.56 4.97 1izeA1 TYR 165 HB2 0.04 0.03 0.11 -0.04 3.06 3.20 1izeA1 TYR 165 HB3 0.09 0.01 -0.04 -0.04 2.98 2.99 1izeA1 TYR 165 HD2 -0.18 0.05 -0.13 -0.04 7.15 6.85 1izeA1 TYR 165 HE2 -0.12 -0.02 -0.11 -0.04 6.85 6.56 1izeA1 ASP 166 H -0.10 0.74 0.37 -0.55 8.40 8.87 1izeA1 ASP 166 HA 0.17 0.23 1.13 -0.75 4.63 5.41 1izeA1 ASP 166 HB2 -0.19 -0.10 0.19 -0.04 2.71 2.57 1izeA1 ASP 166 HB3 -0.46 0.12 0.02 -0.04 2.70 2.35 1izeA1 PHE 167 H 0.47 0.93 0.44 -0.55 8.34 9.63 1izeA1 PHE 167 HA 0.24 0.16 1.23 -0.75 4.62 5.50 1izeA1 PHE 167 HB2 0.23 0.03 0.10 -0.04 3.15 3.47 1izeA1 PHE 167 HB3 0.23 0.05 -0.00 -0.04 3.06 3.29 1izeA1 PHE 167 HD2 0.24 0.05 -0.19 -0.04 7.28 7.35 1izeA1 PHE 167 HE2 0.07 -0.05 -0.16 -0.04 7.38 7.20 1izeA1 PHE 167 HZ -0.14 -0.05 -0.15 -0.04 7.32 6.94 1izeA1 GLY 168 H 0.31 0.75 0.38 -0.55 8.43 9.32 1izeA1 GLY 168 HA2 0.25 0.29 0.60 -0.51 4.01 4.64 1izeA1 GLY 168 HA3 0.28 0.20 0.80 -0.51 4.01 4.78 1izeA1 TYR 169 H 0.23 0.22 -0.32 -0.55 8.29 7.87 1izeA1 TYR 169 HA 0.09 0.08 0.39 -0.75 4.56 4.37 1izeA1 TYR 169 HB2 0.09 -0.01 0.05 -0.04 3.06 3.14 1izeA1 TYR 169 HB3 0.09 0.15 -0.32 -0.04 2.98 2.87 1izeA1 TYR 169 HD2 0.11 0.11 -0.26 -0.04 7.15 7.07 1izeA1 TYR 169 HE2 0.11 0.05 -0.15 -0.04 6.85 6.81 1izeA1 THR 170 H 0.16 0.23 0.06 -0.55 8.28 8.18 1izeA1 THR 170 HA -0.02 0.15 0.74 -0.75 4.39 4.51 1izeA1 THR 170 HB 0.19 0.05 -0.18 -0.04 4.32 4.34 1izeA1 THR 170 HG23 0.01 0.00 -0.24 -0.04 1.22 0.95 1izeA1 ASP 171 H 0.05 0.21 -0.03 -0.55 8.40 8.08 1izeA1 ASP 171 HA 0.11 0.15 0.68 -0.75 4.63 4.81 1izeA1 ASP 171 HB2 -0.09 0.07 -0.05 -0.04 2.71 2.60 1izeA1 ASP 171 HB3 -0.05 0.02 0.11 -0.04 2.70 2.74 1izeA1 SER 172 H 0.01 0.27 0.09 -0.55 8.46 8.29 1izeA1 SER 172 HA -0.74 0.10 0.27 -0.75 4.49 3.37 1izeA1 SER 172 HB2 -0.27 0.07 0.09 -0.04 3.95 3.80 1izeA1 SER 172 HB3 -0.10 0.02 0.07 -0.04 3.93 3.88 1izeA1 SER 173 H -0.12 0.01 -0.55 -0.55 8.46 7.25 1izeA1 SER 173 HA -0.16 0.20 0.66 -0.75 4.49 4.44 1izeA1 SER 173 HB2 -0.06 0.03 0.09 -0.04 3.95 3.98 1izeA1 SER 173 HB3 -0.06 -0.03 0.00 -0.04 3.93 3.80 1izeA1 LYS 174 H -0.27 0.50 -0.20 -0.55 8.42 7.89 1izeA1 LYS 174 HA -0.10 0.20 0.83 -0.75 4.32 4.49 1izeA1 LYS 174 HB2 -0.50 0.08 0.03 -0.04 1.87 1.45 1izeA1 LYS 174 HB3 -0.11 0.01 0.08 -0.04 1.79 1.72 1izeA1 LYS 174 HG2 -0.06 -0.14 -0.14 -0.04 1.46 1.08 1izeA1 LYS 174 HG3 0.02 -0.05 -0.06 -0.04 1.46 1.34 1izeA1 LYS 174 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 1izeA1 LYS 174 HD3 -0.03 0.12 -0.12 -0.04 1.68 1.60 1izeA1 LYS 174 HE2 0.01 0.05 -0.09 -0.04 2.99 2.92 1izeA1 LYS 174 HE3 0.01 -0.06 -0.15 -0.04 2.99 2.74 1izeA1 TYR 175 H -0.47 0.27 -0.19 -0.55 8.29 7.35 1izeA1 TYR 175 HA -0.14 0.12 0.71 -0.75 4.56 4.49 1izeA1 TYR 175 HB2 -0.14 0.17 -0.08 -0.04 3.06 2.96 1izeA1 TYR 175 HB3 -0.44 -0.05 -0.31 -0.04 2.98 2.13 1izeA1 TYR 175 HD2 -0.59 0.09 -0.42 -0.04 7.15 6.18 1izeA1 TYR 175 HE2 -0.15 -0.05 -0.39 -0.04 6.85 6.22 1izeA1 THR 176 H 0.08 0.56 0.07 -0.55 8.28 8.44 1izeA1 THR 176 HA -0.12 0.19 0.92 -0.75 4.39 4.63 1izeA1 THR 176 HB -0.01 -0.07 0.05 -0.04 4.32 4.24 1izeA1 THR 176 HG23 -0.04 0.00 -0.20 -0.04 1.22 0.94 1izeA1 GLY 177 H -0.02 0.09 0.14 -0.55 8.43 8.09 1izeA1 GLY 177 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1izeA1 GLY 177 HA3 0.05 0.08 0.57 -0.51 4.01 4.20 1izeA1 SER 178 H 0.03 0.12 0.19 -0.55 8.46 8.25 1izeA1 SER 178 HA 0.13 0.20 0.88 -0.75 4.49 4.95 1izeA1 SER 178 HB2 0.03 0.03 0.08 -0.04 3.95 4.04 1izeA1 SER 178 HB3 0.04 -0.01 -0.03 -0.04 3.93 3.89 1izeA1 ILE 179 H -0.05 0.10 0.09 -0.55 8.25 7.84 1izeA1 ILE 179 HA -0.37 0.32 0.67 -0.75 4.18 4.04 1izeA1 ILE 179 HB -0.22 -0.04 0.03 -0.04 1.89 1.62 1izeA1 ILE 179 HG12 -0.65 0.09 -0.28 -0.04 1.49 0.61 1izeA1 ILE 179 HG13 -0.41 -0.03 -0.17 -0.04 1.21 0.57 1izeA1 ILE 179 HG23 -0.88 -0.01 -0.28 -0.04 0.93 -0.28 1izeA1 ILE 179 HD13 -0.38 -0.01 -0.18 -0.04 0.88 0.26 1izeA1 THR 180 H -0.42 0.66 0.39 -0.55 8.28 8.36 1izeA1 THR 180 HA -0.09 0.11 0.93 -0.75 4.39 4.60 1izeA1 THR 180 HB -0.19 0.02 0.22 -0.04 4.32 4.32 1izeA1 THR 180 HG23 0.04 0.02 -0.00 -0.04 1.22 1.23 1izeA1 TYR 181 H 0.12 0.14 0.17 -0.55 8.29 8.17 1izeA1 TYR 181 HA -0.04 0.39 1.10 -0.75 4.56 5.25 1izeA1 TYR 181 HB2 -0.02 -0.03 0.05 -0.04 3.06 3.02 1izeA1 TYR 181 HB3 -0.02 0.01 -0.03 -0.04 2.98 2.89 1izeA1 TYR 181 HD2 -0.08 0.03 -0.27 -0.04 7.15 6.79 1izeA1 TYR 181 HE2 -0.11 0.01 -0.16 -0.04 6.85 6.54 1izeA1 THR 182 H 0.14 0.55 0.41 -0.55 8.28 8.83 1izeA1 THR 182 HA 0.10 0.09 0.75 -0.75 4.39 4.58 1izeA1 THR 182 HB 0.09 0.01 -0.12 -0.04 4.32 4.26 1izeA1 THR 182 HG23 0.10 0.05 -0.05 -0.04 1.22 1.27 1izeA1 ASP 183 H 0.09 0.10 0.19 -0.55 8.40 8.23 1izeA1 ASP 183 HA 0.09 0.11 0.59 -0.75 4.63 4.67 1izeA1 ASP 183 HB2 0.07 -0.05 0.12 -0.04 2.71 2.80 1izeA1 ASP 183 HB3 0.05 0.11 0.06 -0.04 2.70 2.88 1izeA1 VAL 184 H 0.10 0.47 0.30 -0.55 8.24 8.56 1izeA1 VAL 184 HA 0.19 0.36 1.06 -0.75 4.13 4.98 1izeA1 VAL 184 HB 0.17 0.05 -0.26 -0.04 2.12 2.04 1izeA1 VAL 184 HG13 0.13 -0.04 -0.26 -0.04 0.97 0.76 1izeA1 VAL 184 HG23 0.37 -0.00 -0.28 -0.04 0.95 1.00 1izeA1 ASP 185 H 0.11 0.75 0.21 -0.55 8.40 8.93 1izeA1 ASP 185 HA -0.04 0.16 0.92 -0.75 4.63 4.91 1izeA1 ASP 185 HB2 0.02 0.06 -0.02 -0.04 2.71 2.73 1izeA1 ASP 185 HB3 0.03 -0.01 0.10 -0.04 2.70 2.79 1izeA1 ASN 186 H -0.22 0.30 0.07 -0.55 8.53 8.13 1izeA1 ASN 186 HA -0.26 0.36 0.93 -0.75 4.76 5.03 1izeA1 ASN 186 HB2 -1.49 -0.07 0.13 -0.04 2.88 1.41 1izeA1 ASN 186 HB3 -1.09 0.05 -0.01 -0.04 2.79 1.69 1izeA1 ASN 186 HD21 -0.46 0.07 0.02 -0.04 7.03 6.61 1izeA1 ASN 186 HD22 -1.58 -0.03 0.01 -0.04 7.74 6.10 1izeA1 SER 187 H -0.12 0.12 -0.29 -0.55 8.46 7.62 1izeA1 SER 187 HA -0.14 0.14 0.40 -0.75 4.49 4.14 1izeA1 SER 187 HB2 -0.06 0.06 0.06 -0.04 3.95 3.97 1izeA1 SER 187 HB3 -0.07 0.01 0.08 -0.04 3.93 3.91 1izeA1 GLN 188 H -0.09 0.05 -0.29 -0.55 8.47 7.58 1izeA1 GLN 188 HA -0.11 0.29 0.82 -0.75 4.36 4.61 1izeA1 GLN 188 HB2 0.05 -0.07 -0.00 -0.04 2.15 2.09 1izeA1 GLN 188 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 1izeA1 GLN 188 HG2 -0.01 -0.10 -0.11 -0.04 2.40 2.14 1izeA1 GLN 188 HG3 0.05 0.04 -0.05 -0.04 2.39 2.39 1izeA1 GLN 188 HE21 0.00 0.04 -0.09 -0.04 6.97 6.89 1izeA1 GLN 188 HE22 0.01 -0.04 -0.10 -0.04 7.69 7.51 1izeA1 GLY 189 H -0.23 0.39 -0.40 -0.55 8.43 7.65 1izeA1 GLY 189 HA2 -0.14 0.01 0.29 -0.51 4.01 3.67 1izeA1 GLY 189 HA3 -0.31 0.17 0.53 -0.51 4.01 3.89 1izeA1 PHE 190 H -0.10 -0.02 -0.28 -0.55 8.34 7.39 1izeA1 PHE 190 HA 0.21 0.22 0.87 -0.75 4.62 5.17 1izeA1 PHE 190 HB2 0.03 -0.02 -0.11 -0.04 3.15 3.01 1izeA1 PHE 190 HB3 0.20 -0.04 0.00 -0.04 3.06 3.18 1izeA1 PHE 190 HD2 0.05 -0.04 -0.11 -0.04 7.28 7.15 1izeA1 PHE 190 HE2 0.15 0.10 -0.04 -0.04 7.38 7.55 1izeA1 PHE 190 HZ 0.18 0.01 -0.01 -0.04 7.32 7.46 1izeA1 TRP 191 H 0.71 0.25 0.10 -0.55 7.97 8.48 1izeA1 TRP 191 HA 0.43 0.15 0.65 -0.75 4.62 5.09 1izeA1 TRP 191 HB2 0.39 0.05 0.30 -0.04 3.23 3.94 1izeA1 TRP 191 HB3 0.25 0.01 0.14 -0.04 3.23 3.59 1izeA1 TRP 191 HD1 0.27 0.15 0.15 -0.04 7.22 7.75 1izeA1 TRP 191 HE1 -0.08 0.52 0.19 -0.04 10.20 10.78 1izeA1 TRP 191 HE3 0.18 0.00 -0.10 -0.04 7.59 7.63 1izeA1 TRP 191 HZ2 -0.10 0.03 -0.08 -0.04 7.44 7.25 1izeA1 TRP 191 HZ3 0.15 0.09 -0.12 -0.04 7.13 7.20 1izeA1 TRP 191 HH2 0.13 -0.03 -0.39 -0.04 7.19 6.87 1izeA1 GLY 192 H 0.23 0.49 -0.14 -0.55 8.43 8.47 1izeA1 GLY 192 HA2 0.23 0.20 0.83 -0.51 4.01 4.76 1izeA1 GLY 192 HA3 0.12 0.04 0.36 -0.51 4.01 4.01 1izeA1 PHE 193 H -0.01 0.73 0.48 -0.55 8.34 8.98 1izeA1 PHE 193 HA 0.06 0.15 0.66 -0.75 4.62 4.73 1izeA1 PHE 193 HB2 0.06 0.03 0.11 -0.04 3.15 3.31 1izeA1 PHE 193 HB3 0.11 0.05 -0.25 -0.04 3.06 2.92 1izeA1 PHE 193 HD2 0.00 0.07 -0.24 -0.04 7.28 7.07 1izeA1 PHE 193 HE2 -0.34 -0.02 -0.27 -0.04 7.38 6.70 1izeA1 PHE 193 HZ -1.62 -0.01 -0.19 -0.04 7.32 5.46 1izeA1 THR 194 H 0.21 0.27 0.19 -0.55 8.28 8.41 1izeA1 THR 194 HA -0.17 0.28 1.20 -0.75 4.39 4.95 1izeA1 THR 194 HB 0.05 -0.03 0.10 -0.04 4.32 4.40 1izeA1 THR 194 HG23 0.01 0.01 -0.22 -0.04 1.22 0.98 1izeA1 ALA 195 H -0.09 0.65 0.37 -0.55 8.40 8.78 1izeA1 ALA 195 HA 0.08 0.11 0.81 -0.75 4.34 4.58 1izeA1 ALA 195 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1izeA1 ASP 196 H 0.03 0.46 0.40 -0.55 8.40 8.75 1izeA1 ASP 196 HA 0.03 0.06 0.52 -0.75 4.63 4.48 1izeA1 ASP 196 HB2 0.01 0.03 0.04 -0.04 2.71 2.76 1izeA1 ASP 196 HB3 0.01 0.01 0.13 -0.04 2.70 2.82 1izeA1 GLY 197 H 0.05 0.15 -0.09 -0.55 8.43 7.99 1izeA1 GLY 197 HA2 0.10 0.52 0.26 -0.51 4.01 4.37 1izeA1 GLY 197 HA3 -0.01 0.12 0.47 -0.51 4.01 4.08 1izeA1 TYR 198 H -0.22 0.46 0.32 -0.55 8.29 8.30 1izeA1 TYR 198 HA -0.19 0.14 0.71 -0.75 4.56 4.46 1izeA1 TYR 198 HB2 -0.44 0.12 0.16 -0.04 3.06 2.85 1izeA1 TYR 198 HB3 -0.05 -0.00 -0.14 -0.04 2.98 2.75 1izeA1 TYR 198 HD2 -0.01 0.10 -0.27 -0.04 7.15 6.93 1izeA1 TYR 198 HE2 0.05 -0.01 -0.13 -0.04 6.85 6.73 1izeA1 SER 199 H -0.32 0.58 0.27 -0.55 8.46 8.44 1izeA1 SER 199 HA -0.20 0.29 0.88 -0.75 4.49 4.71 1izeA1 SER 199 HB2 -0.15 -0.08 -0.10 -0.04 3.95 3.57 1izeA1 SER 199 HB3 -0.11 0.14 -0.43 -0.04 3.93 3.49 1izeA1 ILE 200 H -0.03 0.65 0.08 -0.55 8.25 8.40 1izeA1 ILE 200 HA 0.22 0.18 0.84 -0.75 4.18 4.66 1izeA1 ILE 200 HB 0.05 -0.03 0.20 -0.04 1.89 2.07 1izeA1 ILE 200 HG12 0.48 0.02 -0.10 -0.04 1.49 1.86 1izeA1 ILE 200 HG13 0.31 -0.06 -0.15 -0.04 1.21 1.26 1izeA1 ILE 200 HG23 0.04 0.02 -0.04 -0.04 0.93 0.92 1izeA1 ILE 200 HD13 0.21 0.01 -0.21 -0.04 0.88 0.84 1izeA1 GLY 201 H 0.06 0.74 0.09 -0.55 8.43 8.77 1izeA1 GLY 201 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.80 1izeA1 GLY 201 HA3 -0.03 0.03 0.58 -0.51 4.01 4.08 1izeA1 SER 202 H -0.04 0.15 0.19 -0.55 8.46 8.22 1izeA1 SER 202 HA -0.05 0.21 0.73 -0.75 4.49 4.62 1izeA1 SER 202 HB2 -0.04 0.01 0.06 -0.04 3.95 3.94 1izeA1 SER 202 HB3 -0.04 0.00 0.11 -0.04 3.93 3.96 1izeA1 ASP 203 H -0.05 0.48 -0.09 -0.55 8.40 8.19 1izeA1 ASP 203 HA -0.06 0.08 0.62 -0.75 4.63 4.52 1izeA1 ASP 203 HB2 -0.04 0.05 0.26 -0.04 2.71 2.94 1izeA1 ASP 203 HB3 -0.05 0.00 0.04 -0.04 2.70 2.65 1izeA1 SER 204 H -0.10 0.22 0.16 -0.55 8.46 8.21 1izeA1 SER 204 HA -0.21 0.19 0.91 -0.75 4.49 4.63 1izeA1 SER 204 HB2 -0.14 0.04 -0.08 -0.04 3.95 3.73 1izeA1 SER 204 HB3 -0.11 0.00 -0.11 -0.04 3.93 3.67 1izeA1 SER 205 H -0.44 0.91 0.45 -0.55 8.46 8.83 1izeA1 SER 205 HA -0.21 0.15 0.95 -0.75 4.49 4.64 1izeA1 SER 205 HB2 -0.47 0.06 -0.05 -0.04 3.95 3.45 1izeA1 SER 205 HB3 -1.42 0.05 0.12 -0.04 3.93 2.64 1izeA1 SER 206 H -0.09 0.15 0.17 -0.55 8.46 8.14 1izeA1 SER 206 HA -0.05 0.23 0.71 -0.75 4.49 4.62 1izeA1 SER 206 HB2 -0.02 0.04 0.16 -0.04 3.95 4.09 1izeA1 SER 206 HB3 -0.04 0.01 0.07 -0.04 3.93 3.93 1izeA1 ASP 207 H -0.04 -0.09 -0.27 -0.55 8.40 7.46 1izeA1 ASP 207 HA 0.06 0.02 0.42 -0.75 4.63 4.38 1izeA1 ASP 207 HB2 0.12 -0.05 0.06 -0.04 2.71 2.81 1izeA1 ASP 207 HB3 0.46 -0.02 -0.04 -0.04 2.70 3.06 1izeA1 SER 208 H 0.06 0.03 0.17 -0.55 8.46 8.18 1izeA1 SER 208 HA 0.07 0.28 0.54 -0.75 4.49 4.63 1izeA1 SER 208 HB2 0.04 0.06 0.08 -0.04 3.95 4.09 1izeA1 SER 208 HB3 0.04 -0.10 0.07 -0.04 3.93 3.89 1izeA1 ILE 209 H 0.05 0.59 0.25 -0.55 8.25 8.59 1izeA1 ILE 209 HA 0.01 0.12 0.93 -0.75 4.18 4.49 1izeA1 ILE 209 HB 0.11 -0.03 0.08 -0.04 1.89 2.02 1izeA1 ILE 209 HG12 -0.05 -0.00 -0.20 -0.04 1.49 1.20 1izeA1 ILE 209 HG13 0.10 0.09 -0.50 -0.04 1.21 0.86 1izeA1 ILE 209 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 1izeA1 ILE 209 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.60 1izeA1 THR 210 H 0.00 0.18 0.18 -0.55 8.28 8.09 1izeA1 THR 210 HA -0.11 0.31 1.20 -0.75 4.39 5.03 1izeA1 THR 210 HB 0.01 -0.04 0.16 -0.04 4.32 4.41 1izeA1 THR 210 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1izeA1 GLY 211 H -0.25 0.70 0.40 -0.55 8.43 8.74 1izeA1 GLY 211 HA2 0.04 0.04 0.56 -0.51 4.01 4.15 1izeA1 GLY 211 HA3 0.12 0.03 0.37 -0.51 4.01 4.02 1izeA1 ILE 212 H 0.19 0.46 0.32 -0.55 8.25 8.67 1izeA1 ILE 212 HA 0.27 0.30 1.10 -0.75 4.18 5.09 1izeA1 ILE 212 HB 0.22 0.00 -0.14 -0.04 1.89 1.93 1izeA1 ILE 212 HG12 0.09 0.09 0.05 -0.04 1.49 1.67 1izeA1 ILE 212 HG13 0.16 -0.08 -0.22 -0.04 1.21 1.03 1izeA1 ILE 212 HG23 -0.19 -0.00 -0.27 -0.04 0.93 0.43 1izeA1 ILE 212 HD13 -0.35 0.00 -0.11 -0.04 0.88 0.38 1izeA1 ALA 213 H 0.50 0.57 0.22 -0.55 8.40 9.14 1izeA1 ALA 213 HA 0.46 0.18 0.73 -0.75 4.34 4.96 1izeA1 ALA 213 HB3 0.26 0.01 0.10 -0.04 1.41 1.73 1izeA1 ASP 214 H 0.32 0.65 0.08 -0.55 8.40 8.90 1izeA1 ASP 214 HA 0.26 0.07 0.90 -0.75 4.63 5.10 1izeA1 ASP 214 HB2 0.19 0.06 -0.34 -0.04 2.71 2.58 1izeA1 ASP 214 HB3 0.18 0.06 -0.03 -0.04 2.70 2.88 1izeA1 THR 215 H 0.17 0.10 0.10 -0.55 8.28 8.10 1izeA1 THR 215 HA 0.12 0.17 0.43 -0.75 4.39 4.36 1izeA1 THR 215 HB 0.14 0.12 0.11 -0.04 4.32 4.65 1izeA1 THR 215 HG23 0.08 0.02 -0.01 -0.04 1.22 1.27 1izeA1 GLY 216 H 0.16 -0.15 -0.31 -0.55 8.43 7.59 1izeA1 GLY 216 HA2 0.14 0.22 0.49 -0.51 4.01 4.35 1izeA1 GLY 216 HA3 0.14 -0.11 0.24 -0.51 4.01 3.76 1izeA1 THR 217 H 0.14 0.40 -0.41 -0.55 8.28 7.86 1izeA1 THR 217 HA 0.09 0.14 0.93 -0.75 4.39 4.79 1izeA1 THR 217 HB 0.12 0.06 0.05 -0.04 4.32 4.51 1izeA1 THR 217 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 1izeA1 THR 218 H 0.05 0.12 0.16 -0.55 8.28 8.05 1izeA1 THR 218 HA 0.12 0.17 0.50 -0.75 4.39 4.42 1izeA1 THR 218 HB -0.06 -0.13 0.18 -0.04 4.32 4.27 1izeA1 THR 218 HG23 -0.05 0.04 -0.06 -0.04 1.22 1.11 1izeA1 LEU 219 H -0.04 0.01 0.02 -0.55 8.37 7.81 1izeA1 LEU 219 HA -0.07 0.24 0.80 -0.75 4.35 4.57 1izeA1 LEU 219 HB2 -0.06 -0.08 -0.08 -0.04 1.64 1.37 1izeA1 LEU 219 HB3 -0.10 0.22 0.11 -0.04 1.64 1.84 1izeA1 LEU 219 HG -0.20 -0.15 -0.01 -0.04 1.64 1.24 1izeA1 LEU 219 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 1izeA1 LEU 219 HD23 -0.68 0.05 -0.07 -0.04 0.89 0.14 1izeA1 LEU 220 H -0.07 0.71 0.29 -0.55 8.37 8.75 1izeA1 LEU 220 HA -0.09 0.05 0.92 -0.75 4.35 4.47 1izeA1 LEU 220 HB2 0.01 -0.04 -0.01 -0.04 1.64 1.56 1izeA1 LEU 220 HB3 -0.16 0.09 0.18 -0.04 1.64 1.71 1izeA1 LEU 220 HG -0.40 -0.06 -0.22 -0.04 1.64 0.91 1izeA1 LEU 220 HD13 -0.40 0.03 -0.05 -0.04 0.93 0.47 1izeA1 LEU 220 HD23 -0.17 0.01 -0.13 -0.04 0.89 0.56 1izeA1 LEU 221 H -0.16 0.57 0.24 -0.55 8.37 8.47 1izeA1 LEU 221 HA -0.13 0.39 0.90 -0.75 4.35 4.75 1izeA1 LEU 221 HB2 -0.10 -0.13 0.19 -0.04 1.64 1.57 1izeA1 LEU 221 HB3 -0.09 0.04 -0.20 -0.04 1.64 1.35 1izeA1 LEU 221 HG -0.05 -0.03 -0.26 -0.04 1.64 1.25 1izeA1 LEU 221 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 1izeA1 LEU 221 HD23 -0.03 0.07 -0.25 -0.04 0.89 0.63 1izeA1 LEU 222 H -0.17 0.58 0.25 -0.55 8.37 8.48 1izeA1 LEU 222 HA -0.21 0.16 0.90 -0.75 4.35 4.45 1izeA1 LEU 222 HB2 -0.26 0.04 -0.10 -0.04 1.64 1.27 1izeA1 LEU 222 HB3 -0.25 -0.10 0.07 -0.04 1.64 1.31 1izeA1 LEU 222 HG -0.40 -0.04 -0.62 -0.04 1.64 0.54 1izeA1 LEU 222 HD13 -0.60 0.02 -0.18 -0.04 0.93 0.13 1izeA1 LEU 222 HD23 -0.51 0.03 -0.20 -0.04 0.89 0.17 1izeA1 ASP 223 H -0.14 0.19 0.11 -0.55 8.40 8.01 1izeA1 ASP 223 HA -0.06 0.06 0.43 -0.75 4.63 4.30 1izeA1 ASP 223 HB2 -0.08 0.02 0.12 -0.04 2.71 2.73 1izeA1 ASP 223 HB3 -0.04 -0.08 0.04 -0.04 2.70 2.58 1izeA1 ASP 224 H -0.03 0.19 0.19 -0.55 8.40 8.20 1izeA1 ASP 224 HA 0.01 0.09 0.36 -0.75 4.63 4.33 1izeA1 ASP 224 HB2 -0.01 0.02 0.11 -0.04 2.71 2.79 1izeA1 ASP 224 HB3 0.01 0.08 0.02 -0.04 2.70 2.77 1izeA1 SER 225 H -0.01 0.07 -0.24 -0.55 8.46 7.74 1izeA1 SER 225 HA 0.02 0.13 0.40 -0.75 4.49 4.29 1izeA1 SER 225 HB2 0.03 0.09 -0.00 -0.04 3.95 4.03 1izeA1 SER 225 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 1izeA1 ILE 226 H -0.06 0.12 -0.30 -0.55 8.25 7.47 1izeA1 ILE 226 HA 0.01 0.13 0.42 -0.75 4.18 3.99 1izeA1 ILE 226 HB -0.19 0.03 0.01 -0.04 1.89 1.70 1izeA1 ILE 226 HG12 -0.34 0.06 -0.09 -0.04 1.49 1.08 1izeA1 ILE 226 HG13 -0.14 -0.13 -0.04 -0.04 1.21 0.86 1izeA1 ILE 226 HG23 -0.20 0.02 -0.19 -0.04 0.93 0.52 1izeA1 ILE 226 HD13 -0.47 0.00 -0.08 -0.04 0.88 0.30 1izeA1 VAL 227 H -0.07 0.46 -0.15 -0.55 8.24 7.93 1izeA1 VAL 227 HA -0.13 0.08 0.25 -0.75 4.13 3.58 1izeA1 VAL 227 HB 0.04 -0.02 0.03 -0.04 2.12 2.13 1izeA1 VAL 227 HG13 0.14 0.01 -0.20 -0.04 0.97 0.87 1izeA1 VAL 227 HG23 -0.08 0.04 -0.38 -0.04 0.95 0.49 1izeA1 ASP 228 H 0.02 0.68 -0.12 -0.55 8.40 8.43 1izeA1 ASP 228 HA -0.02 0.01 0.32 -0.75 4.63 4.18 1izeA1 ASP 228 HB2 0.04 0.06 0.11 -0.04 2.71 2.87 1izeA1 ASP 228 HB3 0.06 -0.00 -0.05 -0.04 2.70 2.67 1izeA1 ALA 229 H 0.02 0.36 -0.36 -0.55 8.40 7.88 1izeA1 ALA 229 HA 0.02 0.01 0.39 -0.75 4.34 4.01 1izeA1 ALA 229 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1izeA1 TYR 230 H 0.02 0.49 -0.27 -0.55 8.29 7.99 1izeA1 TYR 230 HA -0.10 0.02 0.42 -0.75 4.56 4.14 1izeA1 TYR 230 HB2 -0.22 -0.02 0.06 -0.04 3.06 2.84 1izeA1 TYR 230 HB3 -0.56 0.09 0.14 -0.04 2.98 2.62 1izeA1 TYR 230 HD2 -0.87 -0.02 -0.11 -0.04 7.15 6.10 1izeA1 TYR 230 HE2 -0.23 0.06 -0.16 -0.04 6.85 6.47 1izeA1 TYR 231 H -0.17 0.46 -0.06 -0.55 8.29 7.97 1izeA1 TYR 231 HA -0.24 0.09 0.49 -0.75 4.56 4.14 1izeA1 TYR 231 HB2 -0.54 0.04 0.05 -0.04 3.06 2.57 1izeA1 TYR 231 HB3 -0.18 -0.01 0.05 -0.04 2.98 2.81 1izeA1 TYR 231 HD2 -0.46 0.04 -0.05 -0.04 7.15 6.64 1izeA1 TYR 231 HE2 0.01 0.05 -0.03 -0.04 6.85 6.83 1izeA1 GLU 232 H -0.06 0.33 -0.54 -0.55 8.60 7.78 1izeA1 GLU 232 HA 0.01 0.04 0.46 -0.75 4.29 4.06 1izeA1 GLU 232 HB2 -0.03 0.18 0.10 -0.04 2.09 2.30 1izeA1 GLU 232 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1izeA1 GLU 232 HG2 0.03 -0.06 0.02 -0.04 2.34 2.28 1izeA1 GLU 232 HG3 0.02 0.32 0.02 -0.04 2.34 2.66 1izeA1 GLN 233 H -0.19 0.40 -0.39 -0.55 8.47 7.74 1izeA1 GLN 233 HA -0.09 0.08 0.66 -0.75 4.36 4.26 1izeA1 GLN 233 HB2 -0.33 0.19 0.10 -0.04 2.15 2.07 1izeA1 GLN 233 HB3 -0.17 -0.09 0.17 -0.04 2.02 1.89 1izeA1 GLN 233 HG2 -0.12 0.16 0.04 -0.04 2.40 2.43 1izeA1 GLN 233 HG3 -0.12 -0.06 0.03 -0.04 2.39 2.21 1izeA1 GLN 233 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.79 1izeA1 GLN 233 HE22 -0.04 0.04 -0.10 -0.04 7.69 7.54 1izeA1 VAL 234 H -0.11 0.38 -0.58 -0.55 8.24 7.39 1izeA1 VAL 234 HA -0.13 0.21 0.95 -0.75 4.13 4.41 1izeA1 VAL 234 HB 0.03 0.01 0.20 -0.04 2.12 2.33 1izeA1 VAL 234 HG13 -0.20 0.00 -0.18 -0.04 0.97 0.55 1izeA1 VAL 234 HG23 -0.39 0.04 -0.08 -0.04 0.95 0.47 1izeA1 ASN 235 H -0.03 0.17 0.05 -0.55 8.53 8.18 1izeA1 ASN 235 HA 0.02 0.04 0.44 -0.75 4.76 4.51 1izeA1 ASN 235 HB2 0.01 -0.02 0.17 -0.04 2.88 2.99 1izeA1 ASN 235 HB3 0.02 -0.01 0.03 -0.04 2.79 2.80 1izeA1 ASN 235 HD21 -0.00 0.00 0.02 -0.04 7.03 7.02 1izeA1 ASN 235 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1izeA1 GLY 236 H 0.05 0.15 0.23 -0.55 8.43 8.32 1izeA1 GLY 236 HA2 0.06 -0.03 0.39 -0.51 4.01 3.92 1izeA1 GLY 236 HA3 0.08 0.10 0.72 -0.51 4.01 4.40 1izeA1 ALA 237 H 0.11 0.44 -0.15 -0.55 8.40 8.26 1izeA1 ALA 237 HA 0.21 0.22 0.73 -0.75 4.34 4.74 1izeA1 ALA 237 HB3 0.19 0.00 0.12 -0.04 1.41 1.69 1izeA1 SER 238 H 0.12 0.56 0.43 -0.55 8.46 9.03 1izeA1 SER 238 HA 0.16 0.05 0.58 -0.75 4.49 4.52 1izeA1 SER 238 HB2 0.03 -0.05 0.08 -0.04 3.95 3.97 1izeA1 SER 238 HB3 0.06 0.15 -0.18 -0.04 3.93 3.92 1izeA1 TYR 239 H -0.07 0.14 0.14 -0.55 8.29 7.95 1izeA1 TYR 239 HA -0.67 0.08 0.49 -0.75 4.56 3.71 1izeA1 TYR 239 HB2 -0.78 -0.00 0.04 -0.04 3.06 2.27 1izeA1 TYR 239 HB3 -0.27 -0.00 0.10 -0.04 2.98 2.77 1izeA1 TYR 239 HD2 -0.39 -0.04 -0.21 -0.04 7.15 6.47 1izeA1 TYR 239 HE2 -0.08 0.02 -0.18 -0.04 6.85 6.56 1izeA1 ASP 240 H -0.70 0.80 0.30 -0.55 8.40 8.25 1izeA1 ASP 240 HA -0.22 0.14 0.92 -0.75 4.63 4.72 1izeA1 ASP 240 HB2 -0.16 0.11 0.02 -0.04 2.71 2.64 1izeA1 ASP 240 HB3 -0.20 0.07 0.20 -0.04 2.70 2.73 1izeA1 SER 241 H -0.15 0.25 0.11 -0.55 8.46 8.13 1izeA1 SER 241 HA -0.12 0.08 0.37 -0.75 4.49 4.07 1izeA1 SER 241 HB2 0.07 0.03 0.10 -0.04 3.95 4.10 1izeA1 SER 241 HB3 -0.01 0.00 0.08 -0.04 3.93 3.96 1izeA1 SER 242 H -0.08 0.05 -0.12 -0.55 8.46 7.76 1izeA1 SER 242 HA -0.03 0.13 0.43 -0.75 4.49 4.26 1izeA1 SER 242 HB2 -0.03 0.06 0.03 -0.04 3.95 3.96 1izeA1 SER 242 HB3 -0.03 -0.02 0.08 -0.04 3.93 3.91 1izeA1 GLN 243 H -0.09 0.02 -0.22 -0.55 8.47 7.64 1izeA1 GLN 243 HA -0.05 0.16 0.60 -0.75 4.36 4.32 1izeA1 GLN 243 HB2 0.05 0.00 -0.00 -0.04 2.15 2.16 1izeA1 GLN 243 HB3 0.04 0.04 0.02 -0.04 2.02 2.07 1izeA1 GLN 243 HG2 -0.03 -0.13 -0.06 -0.04 2.40 2.13 1izeA1 GLN 243 HG3 0.02 0.03 -0.04 -0.04 2.39 2.36 1izeA1 GLN 243 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.86 1izeA1 GLN 243 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.58 1izeA1 GLY 244 H -0.13 0.19 -0.28 -0.55 8.43 7.65 1izeA1 GLY 244 HA2 -0.01 -0.02 0.28 -0.51 4.01 3.75 1izeA1 GLY 244 HA3 0.05 0.09 0.47 -0.51 4.01 4.11 1izeA1 GLY 245 H -0.36 0.37 0.11 -0.55 8.43 8.00 1izeA1 GLY 245 HA2 0.04 -0.03 0.39 -0.51 4.01 3.90 1izeA1 GLY 245 HA3 -0.11 0.17 0.37 -0.51 4.01 3.93 1izeA1 TYR 246 H -0.11 0.15 0.20 -0.55 8.29 7.98 1izeA1 TYR 246 HA -0.25 0.12 0.67 -0.75 4.56 4.35 1izeA1 TYR 246 HB2 -0.66 0.03 0.20 -0.04 3.06 2.60 1izeA1 TYR 246 HB3 -1.14 0.10 -0.01 -0.04 2.98 1.89 1izeA1 TYR 246 HD2 -0.13 0.03 -0.08 -0.04 7.15 6.93 1izeA1 TYR 246 HE2 0.06 -0.00 -0.11 -0.04 6.85 6.75 1izeA1 VAL 247 H -0.09 0.58 0.47 -0.55 8.24 8.64 1izeA1 VAL 247 HA -0.30 0.29 0.98 -0.75 4.13 4.35 1izeA1 VAL 247 HB -0.15 -0.02 -0.01 -0.04 2.12 1.90 1izeA1 VAL 247 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 1izeA1 VAL 247 HG23 -0.08 0.02 -0.07 -0.04 0.95 0.78 1izeA1 PHE 248 H -0.60 0.42 0.31 -0.55 8.34 7.92 1izeA1 PHE 248 HA 0.03 0.20 0.45 -0.75 4.62 4.55 1izeA1 PHE 248 HB2 0.07 0.11 -0.07 -0.04 3.15 3.22 1izeA1 PHE 248 HB3 0.08 0.02 -0.12 -0.04 3.06 3.00 1izeA1 PHE 248 HD2 0.07 0.12 -0.42 -0.04 7.28 7.01 1izeA1 PHE 248 HE2 0.17 -0.03 -0.17 -0.04 7.38 7.31 1izeA1 PHE 248 HZ 0.17 0.04 -0.25 -0.04 7.32 7.24 1izeA1 PRO 249 HA 0.06 0.18 0.57 -0.51 4.44 4.74 1izeA1 PRO 249 HB2 0.12 -0.06 0.12 -0.04 2.28 2.43 1izeA1 PRO 249 HB3 0.07 0.03 0.14 -0.04 2.02 2.22 1izeA1 PRO 249 HG2 0.08 0.05 0.12 -0.04 2.03 2.24 1izeA1 PRO 249 HG3 0.07 0.06 0.11 -0.04 2.03 2.23 1izeA1 PRO 249 HD2 0.21 0.25 0.17 -0.04 3.68 4.26 1izeA1 PRO 249 HD3 0.15 0.28 0.03 -0.04 3.65 4.07 1izeA1 SER 250 H 0.05 0.71 0.40 -0.55 8.46 9.07 1izeA1 SER 250 HA 0.13 0.09 0.32 -0.75 4.49 4.27 1izeA1 SER 250 HB2 0.04 -0.02 0.03 -0.04 3.95 3.96 1izeA1 SER 250 HB3 0.06 0.00 -0.01 -0.04 3.93 3.94 1izeA1 SER 251 H 0.09 -0.01 -0.44 -0.55 8.46 7.55 1izeA1 SER 251 HA 0.07 0.15 0.57 -0.75 4.49 4.53 1izeA1 SER 251 HB2 0.04 -0.00 0.06 -0.04 3.95 4.01 1izeA1 SER 251 HB3 0.05 -0.04 0.02 -0.04 3.93 3.92 1izeA1 ALA 252 H 0.17 0.47 -0.33 -0.55 8.40 8.16 1izeA1 ALA 252 HA 0.05 -0.06 0.37 -0.75 4.34 3.95 1izeA1 ALA 252 HB3 0.12 0.02 0.00 -0.04 1.41 1.51 1izeA1 SER 253 H -0.01 0.07 0.18 -0.55 8.46 8.15 1izeA1 SER 253 HA -0.00 0.09 0.61 -0.75 4.49 4.44 1izeA1 SER 253 HB2 -0.01 0.01 0.10 -0.04 3.95 4.02 1izeA1 SER 253 HB3 -0.03 -0.03 0.18 -0.04 3.93 4.01 1izeA1 LEU 254 H -0.02 0.14 0.09 -0.55 8.37 8.03 1izeA1 LEU 254 HA -0.15 0.26 0.90 -0.75 4.35 4.61 1izeA1 LEU 254 HB2 0.02 -0.10 -0.02 -0.04 1.64 1.50 1izeA1 LEU 254 HB3 0.03 0.06 -0.04 -0.04 1.64 1.65 1izeA1 LEU 254 HG -0.06 0.11 -0.25 -0.04 1.64 1.40 1izeA1 LEU 254 HD13 0.12 -0.01 -0.20 -0.04 0.93 0.80 1izeA1 LEU 254 HD23 -0.69 0.02 -0.28 -0.04 0.89 -0.11 1izeA1 PRO 255 HA -0.02 0.01 0.59 -0.51 4.44 4.51 1izeA1 PRO 255 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 1izeA1 PRO 255 HB3 -0.10 0.01 0.09 -0.04 2.02 1.98 1izeA1 PRO 255 HG2 -0.41 0.01 0.01 -0.04 2.03 1.60 1izeA1 PRO 255 HG3 -0.40 0.08 0.02 -0.04 2.03 1.68 1izeA1 PRO 255 HD2 -0.38 0.08 0.17 -0.04 3.68 3.50 1izeA1 PRO 255 HD3 -0.23 0.28 0.12 -0.04 3.65 3.78 1izeA1 ASP 256 H 0.03 0.04 0.21 -0.55 8.40 8.13 1izeA1 ASP 256 HA 0.09 0.13 0.53 -0.75 4.63 4.63 1izeA1 ASP 256 HB2 0.01 -0.04 0.06 -0.04 2.71 2.70 1izeA1 ASP 256 HB3 0.02 0.09 -0.03 -0.04 2.70 2.74 1izeA1 PHE 257 H 0.19 0.55 0.28 -0.55 8.34 8.81 1izeA1 PHE 257 HA 0.10 0.28 1.04 -0.75 4.62 5.29 1izeA1 PHE 257 HB2 -0.08 0.04 -0.04 -0.04 3.15 3.03 1izeA1 PHE 257 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.08 1izeA1 PHE 257 HD2 0.09 -0.00 -0.13 -0.04 7.28 7.19 1izeA1 PHE 257 HE2 -0.01 -0.05 -0.18 -0.04 7.38 7.10 1izeA1 PHE 257 HZ -0.22 -0.08 -0.13 -0.04 7.32 6.84 1izeA1 SER 258 H -0.54 0.57 0.32 -0.55 8.46 8.26 1izeA1 SER 258 HA -0.05 0.36 1.16 -0.75 4.49 5.21 1izeA1 SER 258 HB2 -0.17 -0.05 -0.09 -0.04 3.95 3.60 1izeA1 SER 258 HB3 -0.13 0.01 -0.21 -0.04 3.93 3.57 1izeA1 VAL 259 H 0.01 0.62 0.29 -0.55 8.24 8.61 1izeA1 VAL 259 HA -0.02 0.25 1.06 -0.75 4.13 4.66 1izeA1 VAL 259 HB 0.05 0.01 0.02 -0.04 2.12 2.16 1izeA1 VAL 259 HG13 0.27 -0.01 -0.18 -0.04 0.97 1.01 1izeA1 VAL 259 HG23 0.14 0.02 -0.01 -0.04 0.95 1.06 1izeA1 THR 260 H -0.01 0.64 0.09 -0.55 8.28 8.45 1izeA1 THR 260 HA -0.09 0.24 0.87 -0.75 4.39 4.66 1izeA1 THR 260 HB -0.02 -0.09 -0.07 -0.04 4.32 4.10 1izeA1 THR 260 HG23 -0.03 -0.01 -0.26 -0.04 1.22 0.87 1izeA1 ILE 261 H -0.03 0.84 0.16 -0.55 8.25 8.67 1izeA1 ILE 261 HA 0.00 0.04 0.94 -0.75 4.18 4.41 1izeA1 ILE 261 HB 0.01 0.01 0.11 -0.04 1.89 1.97 1izeA1 ILE 261 HG12 -0.11 0.01 -0.10 -0.04 1.49 1.24 1izeA1 ILE 261 HG13 -0.14 -0.05 -0.52 -0.04 1.21 0.46 1izeA1 ILE 261 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 1izeA1 ILE 261 HD13 -1.03 0.00 -0.14 -0.04 0.88 -0.33 1izeA1 GLY 262 H 0.03 0.14 0.05 -0.55 8.43 8.10 1izeA1 GLY 262 HA2 0.03 0.05 0.35 -0.51 4.01 3.94 1izeA1 GLY 262 HA3 0.05 0.06 0.56 -0.51 4.01 4.17 1izeA1 ASP 263 H 0.06 0.15 0.22 -0.55 8.40 8.28 1izeA1 ASP 263 HA 0.02 0.17 0.65 -0.75 4.63 4.71 1izeA1 ASP 263 HB2 0.03 0.01 0.14 -0.04 2.71 2.86 1izeA1 ASP 263 HB3 0.03 -0.00 0.06 -0.04 2.70 2.74 1izeA1 TYR 264 H 0.12 0.41 -0.23 -0.55 8.29 8.04 1izeA1 TYR 264 HA -0.02 0.16 0.87 -0.75 4.56 4.81 1izeA1 TYR 264 HB2 -0.02 -0.03 0.04 -0.04 3.06 3.01 1izeA1 TYR 264 HB3 -0.04 0.16 0.15 -0.04 2.98 3.20 1izeA1 TYR 264 HD2 -0.06 -0.03 -0.07 -0.04 7.15 6.95 1izeA1 TYR 264 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.65 1izeA1 THR 265 H -0.63 0.21 0.10 -0.55 8.28 7.41 1izeA1 THR 265 HA -0.30 0.20 0.89 -0.75 4.39 4.43 1izeA1 THR 265 HB -0.26 -0.01 0.08 -0.04 4.32 4.09 1izeA1 THR 265 HG23 -0.16 -0.01 -0.32 -0.04 1.22 0.69 1izeA1 ALA 266 H -0.24 0.65 0.21 -0.55 8.40 8.47 1izeA1 ALA 266 HA -0.20 0.12 0.70 -0.75 4.34 4.21 1izeA1 ALA 266 HB3 0.13 0.00 0.02 -0.04 1.41 1.52 1izeA1 THR 267 H -0.07 0.23 0.14 -0.55 8.28 8.03 1izeA1 THR 267 HA 0.02 0.19 1.04 -0.75 4.39 4.88 1izeA1 THR 267 HB -0.04 0.02 0.05 -0.04 4.32 4.31 1izeA1 THR 267 HG23 -0.02 -0.02 -0.33 -0.04 1.22 0.82 1izeA1 VAL 268 H 0.13 0.83 0.36 -0.55 8.24 9.01 1izeA1 VAL 268 HA 0.09 0.22 0.82 -0.75 4.13 4.51 1izeA1 VAL 268 HB 0.27 -0.09 0.21 -0.04 2.12 2.47 1izeA1 VAL 268 HG13 0.21 0.05 -0.15 -0.04 0.97 1.03 1izeA1 VAL 268 HG23 0.40 0.01 -0.05 -0.04 0.95 1.27 1izeA1 PRO 269 HA -0.08 -0.00 0.48 -0.51 4.44 4.32 1izeA1 PRO 269 HB2 -0.67 -0.08 0.07 -0.04 2.28 1.56 1izeA1 PRO 269 HB3 -0.27 0.02 0.11 -0.04 2.02 1.85 1izeA1 PRO 269 HG2 -0.59 0.10 0.11 -0.04 2.03 1.60 1izeA1 PRO 269 HG3 -0.19 0.06 0.07 -0.04 2.03 1.93 1izeA1 PRO 269 HD2 -0.24 0.12 0.22 -0.04 3.68 3.73 1izeA1 PRO 269 HD3 -0.05 0.38 0.34 -0.04 3.65 4.28 1izeA1 GLY 270 H -0.02 0.13 0.13 -0.55 8.43 8.13 1izeA1 GLY 270 HA2 0.09 0.16 0.21 -0.51 4.01 3.95 1izeA1 GLY 270 HA3 0.04 0.27 0.11 -0.51 4.01 3.92 1izeA1 GLU 271 H -0.06 0.03 -0.30 -0.55 8.60 7.73 1izeA1 GLU 271 HA 0.07 0.09 0.37 -0.75 4.29 4.06 1izeA1 GLU 271 HB2 0.04 0.07 -0.02 -0.04 2.09 2.14 1izeA1 GLU 271 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 1izeA1 GLU 271 HG2 -0.34 -0.05 -0.07 -0.04 2.34 1.84 1izeA1 GLU 271 HG3 -0.17 0.07 -0.03 -0.04 2.34 2.18 1izeA1 TYR 272 H -0.01 0.37 -0.38 -0.55 8.29 7.72 1izeA1 TYR 272 HA -0.09 0.13 0.47 -0.75 4.56 4.31 1izeA1 TYR 272 HB2 0.03 0.13 0.01 -0.04 3.06 3.19 1izeA1 TYR 272 HB3 0.03 0.02 0.05 -0.04 2.98 3.04 1izeA1 TYR 272 HD2 -0.11 0.05 -0.11 -0.04 7.15 6.93 1izeA1 TYR 272 HE2 0.02 0.04 -0.06 -0.04 6.85 6.81 1izeA1 ILE 273 H 0.15 0.43 -0.40 -0.55 8.25 7.89 1izeA1 ILE 273 HA 0.15 -0.01 0.49 -0.75 4.18 4.05 1izeA1 ILE 273 HB 0.13 0.21 0.04 -0.04 1.89 2.23 1izeA1 ILE 273 HG12 0.09 0.12 -0.06 -0.04 1.49 1.60 1izeA1 ILE 273 HG13 -0.04 0.02 -0.06 -0.04 1.21 1.10 1izeA1 ILE 273 HG23 0.03 -0.05 0.06 -0.04 0.93 0.92 1izeA1 ILE 273 HD13 -0.02 -0.02 -0.21 -0.04 0.88 0.58 1izeA1 SER 274 H 0.21 0.32 -0.50 -0.55 8.46 7.95 1izeA1 SER 274 HA 0.46 0.00 0.45 -0.75 4.49 4.66 1izeA1 SER 274 HB2 0.24 -0.01 0.04 -0.04 3.95 4.18 1izeA1 SER 274 HB3 0.17 0.15 0.18 -0.04 3.93 4.39 1izeA1 PHE 275 H 0.40 0.39 0.11 -0.55 8.34 8.69 1izeA1 PHE 275 HA 0.12 0.18 0.51 -0.75 4.62 4.68 1izeA1 PHE 275 HB2 0.18 -0.07 -0.16 -0.04 3.15 3.06 1izeA1 PHE 275 HB3 0.28 0.16 -0.08 -0.04 3.06 3.37 1izeA1 PHE 275 HD2 0.15 0.01 -0.10 -0.04 7.28 7.29 1izeA1 PHE 275 HE2 0.01 0.05 -0.08 -0.04 7.38 7.31 1izeA1 PHE 275 HZ 0.02 -0.09 -0.09 -0.04 7.32 7.13 1izeA1 ALA 276 H 0.21 0.29 0.19 -0.55 8.40 8.54 1izeA1 ALA 276 HA -0.16 0.11 0.59 -0.75 4.34 4.13 1izeA1 ALA 276 HB3 -0.25 0.03 -0.05 -0.04 1.41 1.10 1izeA1 ASP 277 H -0.06 0.13 0.16 -0.55 8.40 8.08 1izeA1 ASP 277 HA -0.02 0.16 0.64 -0.75 4.63 4.66 1izeA1 ASP 277 HB2 -0.04 0.01 0.16 -0.04 2.71 2.80 1izeA1 ASP 277 HB3 -0.02 -0.12 0.07 -0.04 2.70 2.58 1izeA1 VAL 278 H -0.03 0.53 0.31 -0.55 8.24 8.51 1izeA1 VAL 278 HA -0.03 0.20 0.83 -0.75 4.13 4.38 1izeA1 VAL 278 HB -0.01 -0.05 0.11 -0.04 2.12 2.14 1izeA1 VAL 278 HG13 0.04 0.01 -0.21 -0.04 0.97 0.78 1izeA1 VAL 278 HG23 -0.02 0.03 -0.30 -0.04 0.95 0.62 1izeA1 GLY 279 H -0.02 0.02 0.07 -0.55 8.43 7.95 1izeA1 GLY 279 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.85 1izeA1 GLY 279 HA3 -0.02 0.19 0.52 -0.51 4.01 4.20 1izeA1 ASN 280 H -0.01 0.16 0.16 -0.55 8.53 8.29 1izeA1 ASN 280 HA -0.01 0.04 0.34 -0.75 4.76 4.38 1izeA1 ASN 280 HB2 -0.01 0.19 -0.33 -0.04 2.88 2.69 1izeA1 ASN 280 HB3 -0.01 0.02 0.20 -0.04 2.79 2.96 1izeA1 ASN 280 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 1izeA1 ASN 280 HD22 -0.00 0.02 0.03 -0.04 7.74 7.74 1izeA1 GLY 281 H -0.01 -0.03 -0.37 -0.55 8.43 7.48 1izeA1 GLY 281 HA2 0.00 -0.00 0.26 -0.51 4.01 3.76 1izeA1 GLY 281 HA3 0.01 0.08 0.43 -0.51 4.01 4.02 1izeA1 GLN 282 H -0.02 0.41 -0.30 -0.55 8.47 8.01 1izeA1 GLN 282 HA -0.05 0.17 0.98 -0.75 4.36 4.71 1izeA1 GLN 282 HB2 -0.05 0.11 -0.09 -0.04 2.15 2.08 1izeA1 GLN 282 HB3 -0.09 -0.03 -0.09 -0.04 2.02 1.76 1izeA1 GLN 282 HG2 -0.01 -0.03 -0.30 -0.04 2.40 2.02 1izeA1 GLN 282 HG3 -0.01 0.14 -0.34 -0.04 2.39 2.14 1izeA1 GLN 282 HE21 -0.00 -0.01 -0.09 -0.04 6.97 6.82 1izeA1 GLN 282 HE22 0.02 0.02 -0.13 -0.04 7.69 7.55 1izeA1 THR 283 H -0.36 0.72 0.29 -0.55 8.28 8.38 1izeA1 THR 283 HA -0.11 0.17 1.01 -0.75 4.39 4.71 1izeA1 THR 283 HB -0.68 0.06 -0.05 -0.04 4.32 3.60 1izeA1 THR 283 HG23 0.00 0.03 -0.23 -0.04 1.22 0.98 1izeA1 PHE 284 H 0.10 0.74 0.31 -0.55 8.34 8.94 1izeA1 PHE 284 HA -0.11 0.13 0.73 -0.75 4.62 4.61 1izeA1 PHE 284 HB2 -0.00 -0.02 0.00 -0.04 3.15 3.09 1izeA1 PHE 284 HB3 0.16 -0.09 0.11 -0.04 3.06 3.20 1izeA1 PHE 284 HD2 0.07 -0.05 -0.19 -0.04 7.28 7.07 1izeA1 PHE 284 HE2 -0.07 -0.05 -0.26 -0.04 7.38 6.96 1izeA1 PHE 284 HZ -0.02 0.04 -0.13 -0.04 7.32 7.17 1izeA1 GLY 285 H -0.37 0.51 0.29 -0.55 8.43 8.32 1izeA1 GLY 285 HA2 0.50 0.20 0.53 -0.51 4.01 4.73 1izeA1 GLY 285 HA3 0.35 -0.01 0.35 -0.51 4.01 4.20 1izeA1 GLY 286 H 0.24 0.50 0.37 -0.55 8.43 8.99 1izeA1 GLY 286 HA2 0.04 0.09 0.52 -0.51 4.01 4.15 1izeA1 GLY 286 HA3 0.12 0.11 0.37 -0.51 4.01 4.10 1izeA1 ILE 287 H 0.03 0.10 -0.14 -0.55 8.25 7.69 1izeA1 ILE 287 HA -0.18 0.31 1.02 -0.75 4.18 4.58 1izeA1 ILE 287 HB -0.49 -0.02 0.09 -0.04 1.89 1.43 1izeA1 ILE 287 HG12 -0.49 0.02 -0.06 -0.04 1.49 0.92 1izeA1 ILE 287 HG13 -0.36 -0.05 -0.20 -0.04 1.21 0.56 1izeA1 ILE 287 HG23 -0.43 -0.01 -0.17 -0.04 0.93 0.27 1izeA1 ILE 287 HD13 -1.19 0.00 -0.08 -0.04 0.88 -0.43 1izeA1 GLN 288 H -0.09 0.53 0.29 -0.55 8.47 8.65 1izeA1 GLN 288 HA 0.10 0.10 0.80 -0.75 4.36 4.61 1izeA1 GLN 288 HB2 0.02 0.02 -0.04 -0.04 2.15 2.10 1izeA1 GLN 288 HB3 0.06 -0.06 0.19 -0.04 2.02 2.17 1izeA1 GLN 288 HG2 -0.05 0.02 -0.63 -0.04 2.40 1.70 1izeA1 GLN 288 HG3 0.06 0.06 -0.08 -0.04 2.39 2.39 1izeA1 GLN 288 HE21 -0.65 0.09 0.21 -0.04 6.97 6.58 1izeA1 GLN 288 HE22 -0.72 0.47 0.02 -0.04 7.69 7.41 1izeA1 SER 289 H 0.08 0.14 0.17 -0.55 8.46 8.31 1izeA1 SER 289 HA -0.03 0.26 0.58 -0.75 4.49 4.54 1izeA1 SER 289 HB2 0.04 0.00 0.11 -0.04 3.95 4.07 1izeA1 SER 289 HB3 0.04 0.11 0.16 -0.04 3.93 4.20 1izeA1 ASN 290 H -0.07 0.41 0.13 -0.55 8.53 8.45 1izeA1 ASN 290 HA -0.08 0.23 0.62 -0.75 4.76 4.77 1izeA1 ASN 290 HB2 -0.15 0.16 0.05 -0.04 2.88 2.90 1izeA1 ASN 290 HB3 -0.12 0.03 -0.34 -0.04 2.79 2.32 1izeA1 ASN 290 HD21 -0.07 -0.08 -0.32 -0.04 7.03 6.53 1izeA1 ASN 290 HD22 -0.09 0.10 -0.45 -0.04 7.74 7.26 1izeA1 SER 291 H -0.04 -0.01 -0.43 -0.55 8.46 7.43 1izeA1 SER 291 HA -0.05 -0.09 0.31 -0.75 4.49 3.91 1izeA1 SER 291 HB2 -0.03 -0.07 0.08 -0.04 3.95 3.88 1izeA1 SER 291 HB3 -0.02 0.09 0.04 -0.04 3.93 4.01 1izeA1 GLY 292 H -0.05 0.05 0.11 -0.55 8.43 7.99 1izeA1 GLY 292 HA2 -0.04 0.00 0.39 -0.51 4.01 3.85 1izeA1 GLY 292 HA3 -0.04 0.22 0.71 -0.51 4.01 4.39 1izeA1 ILE 293 H -0.13 0.48 -0.38 -0.55 8.25 7.67 1izeA1 ILE 293 HA -0.24 0.05 0.38 -0.75 4.18 3.62 1izeA1 ILE 293 HB -0.33 0.07 0.18 -0.04 1.89 1.77 1izeA1 ILE 293 HG12 -0.16 -0.02 0.05 -0.04 1.49 1.31 1izeA1 ILE 293 HG13 -0.13 0.12 -0.02 -0.04 1.21 1.14 1izeA1 ILE 293 HG23 -1.03 -0.05 -0.06 -0.04 0.93 -0.24 1izeA1 ILE 293 HD13 -0.13 -0.04 0.03 -0.04 0.88 0.70 1izeA1 GLY 294 H -0.17 0.06 -0.25 -0.55 8.43 7.51 1izeA1 GLY 294 HA2 -0.04 -0.07 0.25 -0.51 4.01 3.64 1izeA1 GLY 294 HA3 -0.05 0.23 0.68 -0.51 4.01 4.36 1izeA1 PHE 295 H -0.53 0.24 -0.27 -0.55 8.34 7.22 1izeA1 PHE 295 HA -0.03 0.08 0.57 -0.75 4.62 4.49 1izeA1 PHE 295 HB2 -0.01 0.03 0.10 -0.04 3.15 3.23 1izeA1 PHE 295 HB3 0.01 0.10 -0.13 -0.04 3.06 3.01 1izeA1 PHE 295 HD2 0.00 0.11 -0.36 -0.04 7.28 7.00 1izeA1 PHE 295 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 1izeA1 PHE 295 HZ -0.15 -0.01 -0.05 -0.04 7.32 7.07 1izeA1 SER 296 H 0.14 0.40 0.32 -0.55 8.46 8.78 1izeA1 SER 296 HA -0.08 0.16 0.68 -0.75 4.49 4.50 1izeA1 SER 296 HB2 -0.08 0.02 -0.02 -0.04 3.95 3.82 1izeA1 SER 296 HB3 -0.37 0.10 0.05 -0.04 3.93 3.67 1izeA1 ILE 297 H -0.15 0.55 0.32 -0.55 8.25 8.42 1izeA1 ILE 297 HA 0.15 0.14 1.07 -0.75 4.18 4.79 1izeA1 ILE 297 HB -0.00 -0.05 0.18 -0.04 1.89 1.97 1izeA1 ILE 297 HG12 0.27 0.03 -0.14 -0.04 1.49 1.62 1izeA1 ILE 297 HG13 0.04 0.05 -0.26 -0.04 1.21 1.00 1izeA1 ILE 297 HG23 0.12 -0.00 -0.18 -0.04 0.93 0.82 1izeA1 ILE 297 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.82 1izeA1 PHE 298 H 0.40 0.69 0.21 -0.55 8.34 9.09 1izeA1 PHE 298 HA 0.01 0.04 0.73 -0.75 4.62 4.65 1izeA1 PHE 298 HB2 0.25 0.01 0.18 -0.04 3.15 3.55 1izeA1 PHE 298 HB3 0.08 0.03 0.03 -0.04 3.06 3.17 1izeA1 PHE 298 HD2 -0.73 0.06 -0.17 -0.04 7.28 6.40 1izeA1 PHE 298 HE2 -0.37 -0.00 -0.23 -0.04 7.38 6.73 1izeA1 PHE 298 HZ -0.21 -0.02 -0.17 -0.04 7.32 6.89 1izeA1 GLY 299 H 0.10 0.28 0.18 -0.55 8.43 8.44 1izeA1 GLY 299 HA2 0.19 0.24 0.62 -0.51 4.01 4.55 1izeA1 GLY 299 HA3 0.12 0.24 0.21 -0.51 4.01 4.08 1izeA1 ASP 300 H 0.14 0.77 0.28 -0.55 8.40 9.04 1izeA1 ASP 300 HA 0.09 -0.09 0.34 -0.75 4.63 4.22 1izeA1 ASP 300 HB2 0.21 0.25 0.23 -0.04 2.71 3.35 1izeA1 ASP 300 HB3 0.25 -0.04 0.02 -0.04 2.70 2.88 1izeA1 VAL 301 H 0.12 0.37 -0.13 -0.55 8.24 8.06 1izeA1 VAL 301 HA 0.12 0.12 0.32 -0.75 4.13 3.93 1izeA1 VAL 301 HB 0.08 -0.18 -0.04 -0.04 2.12 1.95 1izeA1 VAL 301 HG13 0.12 0.01 -0.26 -0.04 0.97 0.80 1izeA1 VAL 301 HG23 0.07 0.12 0.14 -0.04 0.95 1.24 1izeA1 PHE 302 H 0.30 0.18 -0.50 -0.55 8.34 7.76 1izeA1 PHE 302 HA 0.18 0.11 0.51 -0.75 4.62 4.67 1izeA1 PHE 302 HB2 0.21 -0.08 -0.05 -0.04 3.15 3.19 1izeA1 PHE 302 HB3 0.25 0.11 -0.04 -0.04 3.06 3.35 1izeA1 PHE 302 HD2 0.31 0.03 -0.18 -0.04 7.28 7.40 1izeA1 PHE 302 HE2 0.18 0.02 -0.14 -0.04 7.38 7.40 1izeA1 PHE 302 HZ -0.15 -0.02 -0.13 -0.04 7.32 6.97 1izeA1 LEU 303 H 0.27 0.53 -0.03 -0.55 8.37 8.60 1izeA1 LEU 303 HA -0.11 -0.01 0.34 -0.75 4.35 3.82 1izeA1 LEU 303 HB2 0.05 0.03 -0.02 -0.04 1.64 1.66 1izeA1 LEU 303 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.52 1izeA1 LEU 303 HG 0.40 0.17 -0.16 -0.04 1.64 2.02 1izeA1 LEU 303 HD13 0.19 -0.04 -0.29 -0.04 0.93 0.74 1izeA1 LEU 303 HD23 0.24 -0.03 -0.08 -0.04 0.89 0.98 1izeA1 LYS 304 H 0.01 0.64 -0.32 -0.55 8.42 8.19 1izeA1 LYS 304 HA -0.08 0.13 0.34 -0.75 4.32 3.96 1izeA1 LYS 304 HB2 -0.07 -0.11 -0.13 -0.04 1.87 1.51 1izeA1 LYS 304 HB3 -0.03 -0.04 -0.09 -0.04 1.79 1.59 1izeA1 LYS 304 HG2 -0.01 0.24 -0.07 -0.04 1.46 1.58 1izeA1 LYS 304 HG3 -0.14 -0.03 -0.27 -0.04 1.46 0.98 1izeA1 LYS 304 HD2 -0.70 0.00 -0.02 -0.04 1.69 0.93 1izeA1 LYS 304 HD3 -0.59 -0.14 -0.09 -0.04 1.68 0.82 1izeA1 LYS 304 HE2 0.11 -0.06 -0.15 -0.04 2.99 2.84 1izeA1 LYS 304 HE3 0.06 0.04 -0.33 -0.04 2.99 2.72 1izeA1 SER 305 H -0.05 0.30 -0.58 -0.55 8.46 7.58 1izeA1 SER 305 HA 0.16 0.15 0.95 -0.75 4.49 5.00 1izeA1 SER 305 HB2 0.05 -0.02 0.27 -0.04 3.95 4.22 1izeA1 SER 305 HB3 0.22 -0.06 0.10 -0.04 3.93 4.16 1izeA1 GLN 306 H -0.08 0.54 0.04 -0.55 8.47 8.43 1izeA1 GLN 306 HA 0.02 0.16 1.10 -0.75 4.36 4.90 1izeA1 GLN 306 HB2 -0.09 -0.03 -0.04 -0.04 2.15 1.95 1izeA1 GLN 306 HB3 0.04 -0.05 0.06 -0.04 2.02 2.03 1izeA1 GLN 306 HG2 -0.31 -0.00 -0.32 -0.04 2.40 1.72 1izeA1 GLN 306 HG3 -0.43 -0.07 -0.16 -0.04 2.39 1.68 1izeA1 GLN 306 HE21 0.03 -0.18 0.02 -0.04 6.97 6.79 1izeA1 GLN 306 HE22 -0.12 0.12 -0.25 -0.04 7.69 7.40 1izeA1 TYR 307 H 0.03 0.64 0.28 -0.55 8.29 8.69 1izeA1 TYR 307 HA -0.16 0.26 0.87 -0.75 4.56 4.78 1izeA1 TYR 307 HB2 -0.05 0.11 -0.10 -0.04 3.06 2.98 1izeA1 TYR 307 HB3 -0.21 -0.08 0.02 -0.04 2.98 2.67 1izeA1 TYR 307 HD2 -0.34 0.03 -0.19 -0.04 7.15 6.60 1izeA1 TYR 307 HE2 -0.20 -0.05 -0.19 -0.04 6.85 6.37 1izeA1 VAL 308 H -0.50 0.55 0.29 -0.55 8.24 8.03 1izeA1 VAL 308 HA -0.72 0.37 1.14 -0.75 4.13 4.16 1izeA1 VAL 308 HB -0.34 -0.08 0.13 -0.04 2.12 1.79 1izeA1 VAL 308 HG13 -1.25 -0.00 -0.09 -0.04 0.97 -0.41 1izeA1 VAL 308 HG23 -0.23 0.03 -0.14 -0.04 0.95 0.58 1izeA1 VAL 309 H -0.81 0.66 0.35 -0.55 8.24 7.89 1izeA1 VAL 309 HA -0.53 0.18 0.98 -0.75 4.13 4.01 1izeA1 VAL 309 HB -0.40 -0.10 0.11 -0.04 2.12 1.69 1izeA1 VAL 309 HG13 -0.13 -0.00 -0.30 -0.04 0.97 0.50 1izeA1 VAL 309 HG23 -0.38 0.02 -0.25 -0.04 0.95 0.31 1izeA1 PHE 310 H -0.61 0.82 0.40 -0.55 8.34 8.40 1izeA1 PHE 310 HA -0.92 0.13 0.92 -0.75 4.62 4.00 1izeA1 PHE 310 HB2 -2.74 0.03 0.31 -0.04 3.15 0.71 1izeA1 PHE 310 HB3 -2.54 0.01 0.09 -0.04 3.06 0.57 1izeA1 PHE 310 HD2 -2.17 0.08 0.01 -0.04 7.28 5.16 1izeA1 PHE 310 HE2 -0.46 0.04 -0.02 -0.04 7.38 6.90 1izeA1 PHE 310 HZ -0.23 -0.05 -0.10 -0.04 7.32 6.91 1izeA1 ASP 311 H -0.06 0.69 0.30 -0.55 8.40 8.79 1izeA1 ASP 311 HA 0.11 0.16 0.87 -0.75 4.63 5.01 1izeA1 ASP 311 HB2 0.04 0.01 -0.08 -0.04 2.71 2.64 1izeA1 ASP 311 HB3 0.09 -0.05 0.20 -0.04 2.70 2.90 1izeA1 ALA 312 H 0.39 0.65 0.35 -0.55 8.40 9.24 1izeA1 ALA 312 HA 0.47 0.05 0.54 -0.75 4.34 4.65 1izeA1 ALA 312 HB3 0.47 0.03 0.08 -0.04 1.41 1.96 1izeA1 SER 313 H 0.16 0.06 -0.21 -0.55 8.46 7.91 1izeA1 SER 313 HA 0.08 0.13 0.39 -0.75 4.49 4.33 1izeA1 SER 313 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 1izeA1 SER 313 HB3 0.06 0.01 0.07 -0.04 3.93 4.03 1izeA1 GLY 314 H 0.11 0.03 -0.37 -0.55 8.43 7.66 1izeA1 GLY 314 HA2 0.03 0.09 0.45 -0.51 4.01 4.07 1izeA1 GLY 314 HA3 0.06 -0.06 0.01 -0.51 4.01 3.51 1izeA1 PRO 315 HA 0.22 0.12 0.40 -0.51 4.44 4.67 1izeA1 PRO 315 HB2 0.21 -0.01 -0.02 -0.04 2.28 2.41 1izeA1 PRO 315 HB3 0.16 0.04 0.09 -0.04 2.02 2.28 1izeA1 PRO 315 HG2 -0.01 0.04 0.13 -0.04 2.03 2.14 1izeA1 PRO 315 HG3 -0.25 -0.05 0.06 -0.04 2.03 1.74 1izeA1 PRO 315 HD2 -0.03 0.10 0.33 -0.04 3.68 4.04 1izeA1 PRO 315 HD3 -0.04 0.11 0.24 -0.04 3.65 3.92 1izeA1 ARG 316 H 0.29 0.67 0.40 -0.55 8.46 9.26 1izeA1 ARG 316 HA 0.15 0.17 0.85 -0.75 4.34 4.75 1izeA1 ARG 316 HB2 0.10 0.05 0.02 -0.04 1.90 2.03 1izeA1 ARG 316 HB3 0.04 -0.01 -0.20 -0.04 1.80 1.59 1izeA1 ARG 316 HG2 0.07 -0.08 0.06 -0.04 1.67 1.68 1izeA1 ARG 316 HG3 0.14 0.02 -0.30 -0.04 1.67 1.50 1izeA1 ARG 316 HD2 -0.10 -0.02 -0.12 -0.04 3.22 2.94 1izeA1 ARG 316 HD3 -0.28 -0.03 -0.11 -0.04 3.22 2.76 1izeA1 LEU 317 H 0.08 0.62 0.34 -0.55 8.37 8.85 1izeA1 LEU 317 HA -0.38 0.29 1.13 -0.75 4.35 4.64 1izeA1 LEU 317 HB2 -0.12 0.03 0.06 -0.04 1.64 1.57 1izeA1 LEU 317 HB3 -0.62 0.02 -0.06 -0.04 1.64 0.93 1izeA1 LEU 317 HG 0.04 -0.05 -0.14 -0.04 1.64 1.45 1izeA1 LEU 317 HD13 -0.22 0.00 -0.11 -0.04 0.93 0.56 1izeA1 LEU 317 HD23 -1.40 0.03 0.04 -0.04 0.89 -0.48 1izeA1 GLY 318 H -0.68 0.59 0.41 -0.55 8.43 8.21 1izeA1 GLY 318 HA2 -0.64 0.35 1.02 -0.51 4.01 4.24 1izeA1 GLY 318 HA3 -0.96 -0.05 0.24 -0.51 4.01 2.73 1izeA1 PHE 319 H -0.34 0.56 0.36 -0.55 8.34 8.36 1izeA1 PHE 319 HA -0.38 0.31 1.11 -0.75 4.62 4.91 1izeA1 PHE 319 HB2 -0.30 -0.02 0.07 -0.04 3.15 2.86 1izeA1 PHE 319 HB3 -0.16 0.02 -0.01 -0.04 3.06 2.88 1izeA1 PHE 319 HD2 -0.21 0.09 -0.12 -0.04 7.28 7.00 1izeA1 PHE 319 HE2 -0.30 -0.00 -0.16 -0.04 7.38 6.87 1izeA1 PHE 319 HZ -1.17 -0.03 -0.15 -0.04 7.32 5.93 1izeA1 ALA 320 H -0.14 0.45 0.34 -0.55 8.40 8.50 1izeA1 ALA 320 HA -0.45 0.12 0.68 -0.75 4.34 3.94 1izeA1 ALA 320 HB3 -0.24 0.02 -0.16 -0.04 1.41 0.99 1izeA1 ALA 321 H 0.06 0.19 0.21 -0.55 8.40 8.31 1izeA1 ALA 321 HA 0.12 0.16 0.72 -0.75 4.34 4.59 1izeA1 ALA 321 HB3 0.13 0.01 0.16 -0.04 1.41 1.67 1izeA1 GLN 322 H 0.07 0.30 0.23 -0.55 8.47 8.52 1izeA1 GLN 322 HA 0.07 0.15 0.58 -0.75 4.36 4.41 1izeA1 GLN 322 HB2 0.06 -0.02 0.03 -0.04 2.15 2.18 1izeA1 GLN 322 HB3 0.05 0.06 0.02 -0.04 2.02 2.11 1izeA1 GLN 322 HG2 0.09 -0.06 -0.36 -0.04 2.40 2.03 1izeA1 GLN 322 HG3 0.06 0.03 -0.51 -0.04 2.39 1.92 1izeA1 GLN 322 HE21 -0.01 0.31 -0.07 -0.04 6.97 7.15 1izeA1 GLN 322 HE22 0.00 0.29 -0.00 -0.04 7.69 7.94 1izeA1 ALA 323 H -0.01 0.45 -0.19 -0.55 8.40 8.10 1izeA1 ALA 323 HA -0.01 0.10 0.22 -0.75 4.34 3.89 1izeA1 ALA 323 HB3 -0.07 0.02 -0.28 -0.04 1.41 1.03