============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 10 1.000 55.238 49.321 23.867 -99.200 -91.000 HIS 17 0.900 53.873 54.658 30.243 -99.200 -91.000 PHE 36 1.000 62.507 35.991 16.811 -99.200 -91.000 TRP 49 1.040 47.314 44.963 28.617 -99.200 -91.000 TRP6 49 1.020 48.464 42.994 27.986 -99.200 -91.000 HIS 50 0.900 45.200 51.216 24.242 -99.200 -91.000 TYR 57 0.840 56.648 51.918 18.903 -99.200 -91.000 HIS 66 0.900 59.341 67.063 26.947 -99.200 -91.000 HIS 83 0.900 45.465 25.718 25.365 -99.200 -91.000 HIS 85 0.900 42.869 33.486 16.524 -99.200 -91.000 PHE 103 1.000 62.119 40.850 25.662 -99.200 -91.000 HIS 107 0.900 61.871 48.114 32.653 -99.200 -91.000 PHE 127 1.000 55.624 34.178 31.431 -99.200 -91.000 PHE 158 1.000 65.775 41.879 56.289 -99.200 -91.000 HIS 167 0.900 53.415 54.097 64.744 -99.200 -91.000 PHE 169 1.000 60.809 46.953 65.208 -99.200 -91.000 PHE 171 1.000 67.800 57.405 64.598 -99.200 -91.000 PHE 183 1.000 71.459 53.642 52.108 -99.200 -91.000 TYR 204 0.840 63.388 54.885 61.654 -99.200 -91.000 PHE 212 1.000 54.788 51.468 56.683 -99.200 -91.000 PHE 214 1.000 56.197 55.994 46.739 -99.200 -91.000 HIS 216 0.900 49.227 48.197 51.877 -99.200 -91.000 TYR 273 0.840 68.736 33.403 36.734 -99.200 -91.000 PHE 287 1.000 75.313 47.742 48.514 -99.200 -91.000 PHE 305 1.000 66.939 43.434 27.158 -99.200 -91.000 TYR 311 0.840 70.423 40.916 31.349 -99.200 -91.000 TRP 315 1.040 74.212 38.783 29.116 -99.200 -91.000 TRP6 315 1.020 75.679 36.996 29.471 -99.200 -91.000 TYR 322 0.840 69.394 45.646 22.696 -99.200 -91.000 HIS 337 0.900 54.094 27.517 26.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i12B1 MET 1 HA -0.00 -0.05 0.19 -0.75 4.52 3.90 3i12B1 MET 1 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 3i12B1 MET 1 HB3 -0.01 -0.19 0.18 -0.04 2.03 1.96 3i12B1 MET 1 HG2 -0.00 0.06 -0.03 -0.04 2.63 2.62 3i12B1 MET 1 HG3 -0.00 -0.03 0.00 -0.04 2.56 2.49 3i12B1 MET 1 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 3i12B1 ALA 2 H -0.01 0.22 0.04 -0.55 8.40 8.10 3i12B1 ALA 2 HA -0.00 0.01 0.52 -0.75 4.34 4.11 3i12B1 ALA 2 HB3 0.00 0.05 -0.08 -0.04 1.41 1.34 3i12B1 LYS 3 H 0.00 0.11 0.08 -0.55 8.42 8.06 3i12B1 LYS 3 HA -0.02 0.15 0.73 -0.75 4.32 4.43 3i12B1 LYS 3 HB2 0.01 -0.09 -0.23 -0.04 1.87 1.52 3i12B1 LYS 3 HB3 -0.05 0.32 -0.25 -0.04 1.79 1.77 3i12B1 LYS 3 HG2 -0.06 0.16 -0.12 -0.04 1.46 1.40 3i12B1 LYS 3 HG3 -0.02 -0.16 -0.11 -0.04 1.46 1.12 3i12B1 LYS 3 HD2 -0.00 -0.09 -0.13 -0.04 1.69 1.42 3i12B1 LYS 3 HD3 -0.01 -0.02 -0.45 -0.04 1.68 1.17 3i12B1 LYS 3 HE2 -0.05 0.33 -0.03 -0.04 2.99 3.20 3i12B1 LYS 3 HE3 -0.03 -0.08 -0.04 -0.04 2.99 2.80 3i12B1 LEU 4 H 0.03 0.27 0.23 -0.55 8.37 8.35 3i12B1 LEU 4 HA 0.06 0.03 0.42 -0.75 4.35 4.11 3i12B1 LEU 4 HB2 0.29 0.09 0.19 -0.04 1.64 2.17 3i12B1 LEU 4 HB3 0.21 -0.01 -0.16 -0.04 1.64 1.65 3i12B1 LEU 4 HG 0.08 0.01 0.06 -0.04 1.64 1.75 3i12B1 LEU 4 HD13 0.16 -0.00 -0.08 -0.04 0.93 0.97 3i12B1 LEU 4 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 3i12B1 ARG 5 H 0.05 0.14 0.25 -0.55 8.46 8.34 3i12B1 ARG 5 HA 0.06 0.23 0.83 -0.75 4.34 4.71 3i12B1 ARG 5 HB2 0.02 -0.01 0.29 -0.04 1.90 2.16 3i12B1 ARG 5 HB3 0.02 -0.01 0.01 -0.04 1.80 1.78 3i12B1 ARG 5 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.59 3i12B1 ARG 5 HG3 0.03 0.08 -0.03 -0.04 1.67 1.70 3i12B1 ARG 5 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.10 3i12B1 ARG 5 HD3 0.01 0.07 -0.00 -0.04 3.22 3.25 3i12B1 VAL 6 H 0.03 0.70 0.31 -0.55 8.24 8.73 3i12B1 VAL 6 HA -0.03 0.27 0.89 -0.75 4.13 4.51 3i12B1 VAL 6 HB -0.09 -0.03 0.01 -0.04 2.12 1.97 3i12B1 VAL 6 HG13 -0.09 -0.02 -0.28 -0.04 0.97 0.55 3i12B1 VAL 6 HG23 -0.30 0.03 -0.23 -0.04 0.95 0.41 3i12B1 GLY 7 H 0.01 0.72 0.30 -0.55 8.43 8.92 3i12B1 GLY 7 HA2 0.01 0.30 0.97 -0.51 4.01 4.78 3i12B1 GLY 7 HA3 0.03 -0.01 0.31 -0.51 4.01 3.84 3i12B1 ILE 8 H -0.01 0.53 0.28 -0.55 8.25 8.51 3i12B1 ILE 8 HA 0.01 0.21 0.76 -0.75 4.18 4.40 3i12B1 ILE 8 HB -0.09 -0.10 0.12 -0.04 1.89 1.79 3i12B1 ILE 8 HG12 -0.18 0.03 -0.13 -0.04 1.49 1.17 3i12B1 ILE 8 HG13 -0.10 0.06 -0.14 -0.04 1.21 0.99 3i12B1 ILE 8 HG23 -0.20 0.00 -0.18 -0.04 0.93 0.51 3i12B1 ILE 8 HD13 -0.23 -0.01 -0.12 -0.04 0.88 0.48 3i12B1 VAL 9 H -0.00 0.54 0.19 -0.55 8.24 8.42 3i12B1 VAL 9 HA -0.23 0.40 1.01 -0.75 4.13 4.55 3i12B1 VAL 9 HB -0.16 -0.11 0.10 -0.04 2.12 1.91 3i12B1 VAL 9 HG13 -0.71 0.00 -0.13 -0.04 0.97 0.09 3i12B1 VAL 9 HG23 -0.13 0.03 -0.20 -0.04 0.95 0.61 3i12B1 PHE 10 H -0.46 0.57 0.24 -0.55 8.34 8.14 3i12B1 PHE 10 HA -0.22 0.09 0.64 -0.75 4.62 4.38 3i12B1 PHE 10 HB2 -0.15 0.02 -0.18 -0.04 3.15 2.80 3i12B1 PHE 10 HB3 -0.16 0.06 -0.49 -0.04 3.06 2.42 3i12B1 PHE 10 HD2 -0.13 0.06 -0.37 -0.04 7.28 6.80 3i12B1 PHE 10 HE2 -0.02 -0.05 -0.17 -0.04 7.38 7.10 3i12B1 PHE 10 HZ 0.02 0.00 -0.16 -0.04 7.32 7.14 3i12B1 GLY 11 H -0.07 0.15 0.03 -0.55 8.43 7.99 3i12B1 GLY 11 HA2 -0.60 0.06 0.39 -0.51 4.01 3.35 3i12B1 GLY 11 HA3 -0.39 0.22 0.90 -0.51 4.01 4.23 3i12B1 GLY 12 H -0.04 0.86 0.19 -0.55 8.43 8.90 3i12B1 GLY 12 HA2 -0.03 0.01 0.21 -0.51 4.01 3.69 3i12B1 GLY 12 HA3 -0.02 0.04 0.44 -0.51 4.01 3.96 3i12B1 LYS 13 H 0.05 0.12 0.02 -0.55 8.42 8.05 3i12B1 LYS 13 HA 0.06 0.21 0.70 -0.75 4.32 4.52 3i12B1 LYS 13 HB2 0.05 -0.02 -0.13 -0.04 1.87 1.73 3i12B1 LYS 13 HB3 0.05 -0.09 0.19 -0.04 1.79 1.90 3i12B1 LYS 13 HG2 0.04 -0.09 -0.00 -0.04 1.46 1.37 3i12B1 LYS 13 HG3 0.03 0.27 0.09 -0.04 1.46 1.81 3i12B1 LYS 13 HD2 0.04 0.08 -0.13 -0.04 1.69 1.64 3i12B1 LYS 13 HD3 0.04 -0.07 0.02 -0.04 1.68 1.63 3i12B1 LYS 13 HE2 0.02 0.02 0.04 -0.04 2.99 3.03 3i12B1 LYS 13 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 3i12B1 SER 14 H 0.10 0.46 0.03 -0.55 8.46 8.51 3i12B1 SER 14 HA 0.06 0.14 0.84 -0.75 4.49 4.78 3i12B1 SER 14 HB2 0.05 -0.02 -0.14 -0.04 3.95 3.81 3i12B1 SER 14 HB3 0.07 0.09 -0.31 -0.04 3.93 3.74 3i12B1 ALA 15 H 0.07 0.19 0.18 -0.55 8.40 8.30 3i12B1 ALA 15 HA 0.07 0.13 0.53 -0.75 4.34 4.32 3i12B1 ALA 15 HB3 0.05 0.03 0.14 -0.04 1.41 1.58 3i12B1 GLU 16 H 0.08 0.06 -0.35 -0.55 8.60 7.84 3i12B1 GLU 16 HA 0.08 0.18 0.56 -0.75 4.29 4.35 3i12B1 GLU 16 HB2 0.13 0.10 -0.02 -0.04 2.09 2.26 3i12B1 GLU 16 HB3 0.12 -0.03 0.15 -0.04 1.99 2.18 3i12B1 GLU 16 HG2 0.01 0.10 -0.07 -0.04 2.34 2.34 3i12B1 GLU 16 HG3 0.04 -0.06 -0.14 -0.04 2.34 2.13 3i12B1 HIS 17 H 0.17 0.54 -0.47 -0.55 8.41 8.11 3i12B1 HIS 17 HA 0.04 0.18 0.30 -0.75 4.63 4.40 3i12B1 HIS 17 HB2 0.03 0.17 0.16 -0.04 3.26 3.57 3i12B1 HIS 17 HB3 0.04 -0.04 0.14 -0.04 3.20 3.29 3i12B1 HIS 17 HD2 0.04 0.05 -0.22 -0.04 6.97 6.80 3i12B1 HIS 17 HE1 -0.02 0.08 0.06 -0.04 7.75 7.82 3i12B1 GLU 18 H 0.18 0.21 -0.05 -0.55 8.60 8.39 3i12B1 GLU 18 HA 0.13 0.10 0.47 -0.75 4.29 4.23 3i12B1 GLU 18 HB2 0.08 -0.03 0.12 -0.04 2.09 2.22 3i12B1 GLU 18 HB3 0.06 0.12 0.06 -0.04 1.99 2.19 3i12B1 GLU 18 HG2 0.06 0.02 0.11 -0.04 2.34 2.50 3i12B1 GLU 18 HG3 0.14 0.18 0.09 -0.04 2.34 2.71 3i12B1 VAL 19 H 0.09 0.13 -0.21 -0.55 8.24 7.70 3i12B1 VAL 19 HA 0.06 0.08 0.56 -0.75 4.13 4.08 3i12B1 VAL 19 HB 0.17 0.11 0.17 -0.04 2.12 2.52 3i12B1 VAL 19 HG13 -0.03 -0.02 0.04 -0.04 0.97 0.92 3i12B1 VAL 19 HG23 0.03 0.00 0.07 -0.04 0.95 1.01 3i12B1 SER 20 H 0.13 0.59 -0.04 -0.55 8.46 8.59 3i12B1 SER 20 HA 0.03 0.08 0.48 -0.75 4.49 4.33 3i12B1 SER 20 HB2 -0.07 -0.09 0.29 -0.04 3.95 4.04 3i12B1 SER 20 HB3 -0.10 0.23 0.34 -0.04 3.93 4.36 3i12B1 LEU 21 H -0.01 0.54 -0.09 -0.55 8.37 8.26 3i12B1 LEU 21 HA 0.14 -0.03 0.31 -0.75 4.35 4.02 3i12B1 LEU 21 HB2 0.05 0.19 0.12 -0.04 1.64 1.96 3i12B1 LEU 21 HB3 0.06 -0.02 -0.10 -0.04 1.64 1.54 3i12B1 LEU 21 HG -0.15 0.19 -0.01 -0.04 1.64 1.62 3i12B1 LEU 21 HD13 0.19 0.02 -0.24 -0.04 0.93 0.85 3i12B1 LEU 21 HD23 0.17 -0.04 -0.10 -0.04 0.89 0.89 3i12B1 GLN 22 H 0.05 0.41 -0.35 -0.55 8.47 8.03 3i12B1 GLN 22 HA 0.01 0.07 0.50 -0.75 4.36 4.18 3i12B1 GLN 22 HB2 0.05 0.13 0.22 -0.04 2.15 2.51 3i12B1 GLN 22 HB3 0.03 -0.13 -0.02 -0.04 2.02 1.85 3i12B1 GLN 22 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 3i12B1 GLN 22 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 3i12B1 GLN 22 HE21 0.02 -0.06 -0.08 -0.04 6.97 6.81 3i12B1 GLN 22 HE22 0.04 0.42 0.03 -0.04 7.69 8.13 3i12B1 SER 23 H 0.10 0.68 0.06 -0.55 8.46 8.76 3i12B1 SER 23 HA 0.15 -0.07 0.16 -0.75 4.49 3.97 3i12B1 SER 23 HB2 0.11 0.17 0.16 -0.04 3.95 4.34 3i12B1 SER 23 HB3 0.22 0.08 -0.04 -0.04 3.93 4.14 3i12B1 ALA 24 H -0.06 0.63 -0.27 -0.55 8.40 8.16 3i12B1 ALA 24 HA -0.24 0.03 0.29 -0.75 4.34 3.66 3i12B1 ALA 24 HB3 -0.57 0.03 -0.05 -0.04 1.41 0.77 3i12B1 LYS 25 H -0.07 0.44 -0.17 -0.55 8.42 8.07 3i12B1 LYS 25 HA 0.06 0.01 0.44 -0.75 4.32 4.08 3i12B1 LYS 25 HB2 -0.03 0.08 0.14 -0.04 1.87 2.03 3i12B1 LYS 25 HB3 -0.01 0.06 0.20 -0.04 1.79 2.01 3i12B1 LYS 25 HG2 0.01 -0.02 -0.17 -0.04 1.46 1.24 3i12B1 LYS 25 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 3i12B1 LYS 25 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 3i12B1 LYS 25 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.64 3i12B1 LYS 25 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.81 3i12B1 LYS 25 HE3 -0.05 0.03 -0.15 -0.04 2.99 2.78 3i12B1 ASN 26 H 0.03 0.55 -0.06 -0.55 8.53 8.50 3i12B1 ASN 26 HA 0.10 0.00 0.47 -0.75 4.76 4.58 3i12B1 ASN 26 HB2 0.14 0.26 0.26 -0.04 2.88 3.50 3i12B1 ASN 26 HB3 0.25 -0.04 0.10 -0.04 2.79 3.06 3i12B1 ASN 26 HD21 -0.00 -0.05 0.05 -0.04 7.03 6.99 3i12B1 ASN 26 HD22 0.03 0.67 0.20 -0.04 7.74 8.60 3i12B1 ILE 27 H 0.02 0.58 -0.16 -0.55 8.25 8.14 3i12B1 ILE 27 HA -0.12 -0.01 0.37 -0.75 4.18 3.67 3i12B1 ILE 27 HB -0.28 0.04 0.09 -0.04 1.89 1.69 3i12B1 ILE 27 HG12 -0.16 -0.06 -0.03 -0.04 1.49 1.19 3i12B1 ILE 27 HG13 0.11 0.18 0.05 -0.04 1.21 1.51 3i12B1 ILE 27 HG23 -0.44 -0.02 -0.17 -0.04 0.93 0.26 3i12B1 ILE 27 HD13 -0.70 -0.03 -0.18 -0.04 0.88 -0.07 3i12B1 VAL 28 H -0.11 0.81 -0.04 -0.55 8.24 8.34 3i12B1 VAL 28 HA -0.11 -0.03 0.31 -0.75 4.13 3.55 3i12B1 VAL 28 HB -0.02 0.07 0.17 -0.04 2.12 2.31 3i12B1 VAL 28 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 3i12B1 VAL 28 HG23 -0.31 0.06 -0.02 -0.04 0.95 0.65 3i12B1 ASP 29 H 0.02 0.78 -0.08 -0.55 8.40 8.57 3i12B1 ASP 29 HA 0.03 -0.01 0.39 -0.75 4.63 4.28 3i12B1 ASP 29 HB2 0.07 0.02 0.14 -0.04 2.71 2.90 3i12B1 ASP 29 HB3 0.05 -0.08 0.05 -0.04 2.70 2.68 3i12B1 ALA 30 H 0.02 0.42 -0.31 -0.55 8.40 7.98 3i12B1 ALA 30 HA 0.05 0.10 0.64 -0.75 4.34 4.37 3i12B1 ALA 30 HB3 0.03 -0.06 -0.00 -0.04 1.41 1.33 3i12B1 ILE 31 H -0.04 0.49 -0.04 -0.55 8.25 8.10 3i12B1 ILE 31 HA -0.01 -0.07 0.35 -0.75 4.18 3.70 3i12B1 ILE 31 HB -0.09 0.06 0.03 -0.04 1.89 1.85 3i12B1 ILE 31 HG12 0.22 0.04 -0.31 -0.04 1.49 1.39 3i12B1 ILE 31 HG13 0.04 -0.11 -0.02 -0.04 1.21 1.07 3i12B1 ILE 31 HG23 -0.01 0.05 -0.05 -0.04 0.93 0.88 3i12B1 ILE 31 HD13 -0.25 -0.01 -0.17 -0.04 0.88 0.41 3i12B1 ASP 32 H 0.16 0.09 0.16 -0.55 8.40 8.26 3i12B1 ASP 32 HA 0.05 0.08 0.45 -0.75 4.63 4.45 3i12B1 ASP 32 HB2 0.07 0.04 0.13 -0.04 2.71 2.90 3i12B1 ASP 32 HB3 0.14 0.01 0.21 -0.04 2.70 3.02 3i12B1 LYS 33 H 0.03 0.24 0.31 -0.55 8.42 8.45 3i12B1 LYS 33 HA 0.05 0.23 0.23 -0.75 4.32 4.08 3i12B1 LYS 33 HB2 0.01 -0.07 0.08 -0.04 1.87 1.85 3i12B1 LYS 33 HB3 0.02 -0.00 0.12 -0.04 1.79 1.88 3i12B1 LYS 33 HG2 0.03 0.11 0.17 -0.04 1.46 1.72 3i12B1 LYS 33 HG3 0.02 -0.05 0.07 -0.04 1.46 1.46 3i12B1 LYS 33 HD2 0.02 -0.09 0.06 -0.04 1.69 1.64 3i12B1 LYS 33 HD3 0.04 -0.02 -0.08 -0.04 1.68 1.58 3i12B1 LYS 33 HE2 0.02 -0.12 0.03 -0.04 2.99 2.88 3i12B1 LYS 33 HE3 0.00 -0.06 0.05 -0.04 2.99 2.94 3i12B1 THR 34 H -0.02 -0.02 -0.26 -0.55 8.28 7.43 3i12B1 THR 34 HA -0.04 0.20 0.88 -0.75 4.39 4.68 3i12B1 THR 34 HB -0.06 0.04 0.03 -0.04 4.32 4.28 3i12B1 THR 34 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 3i12B1 ARG 35 H -0.20 0.32 -0.09 -0.55 8.46 7.94 3i12B1 ARG 35 HA -0.30 0.18 0.85 -0.75 4.34 4.31 3i12B1 ARG 35 HB2 -1.03 0.05 0.09 -0.04 1.90 0.96 3i12B1 ARG 35 HB3 -1.47 -0.03 0.00 -0.04 1.80 0.26 3i12B1 ARG 35 HG2 -0.32 0.03 0.02 -0.04 1.67 1.36 3i12B1 ARG 35 HG3 -0.25 -0.07 -0.08 -0.04 1.67 1.22 3i12B1 ARG 35 HD2 -0.14 -0.03 -0.01 -0.04 3.22 2.99 3i12B1 ARG 35 HD3 -0.33 -0.02 0.01 -0.04 3.22 2.85 3i12B1 PHE 36 H -0.05 0.31 -0.11 -0.55 8.34 7.93 3i12B1 PHE 36 HA -0.01 0.28 0.94 -0.75 4.62 5.07 3i12B1 PHE 36 HB2 -0.01 -0.04 -0.21 -0.04 3.15 2.85 3i12B1 PHE 36 HB3 -0.01 0.04 -0.17 -0.04 3.06 2.88 3i12B1 PHE 36 HD2 -0.01 0.05 -0.09 -0.04 7.28 7.19 3i12B1 PHE 36 HE2 -0.01 -0.05 -0.06 -0.04 7.38 7.23 3i12B1 PHE 36 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 3i12B1 ASP 37 H 0.13 0.48 0.09 -0.55 8.40 8.55 3i12B1 ASP 37 HA 0.05 0.14 0.85 -0.75 4.63 4.91 3i12B1 ASP 37 HB2 0.05 -0.01 0.01 -0.04 2.71 2.72 3i12B1 ASP 37 HB3 0.03 0.03 -0.07 -0.04 2.70 2.65 3i12B1 VAL 38 H 0.01 0.15 0.13 -0.55 8.24 7.97 3i12B1 VAL 38 HA -0.01 0.31 0.98 -0.75 4.13 4.65 3i12B1 VAL 38 HB -0.08 0.03 0.03 -0.04 2.12 2.05 3i12B1 VAL 38 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 3i12B1 VAL 38 HG23 -0.09 -0.03 -0.13 -0.04 0.95 0.66 3i12B1 VAL 39 H -0.02 0.78 0.35 -0.55 8.24 8.80 3i12B1 VAL 39 HA -0.01 0.09 0.65 -0.75 4.13 4.11 3i12B1 VAL 39 HB 0.02 0.05 0.06 -0.04 2.12 2.20 3i12B1 VAL 39 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 3i12B1 VAL 39 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 3i12B1 LEU 40 H -0.02 0.25 0.10 -0.55 8.37 8.15 3i12B1 LEU 40 HA 0.05 0.13 0.69 -0.75 4.35 4.47 3i12B1 LEU 40 HB2 -0.05 0.03 0.01 -0.04 1.64 1.58 3i12B1 LEU 40 HB3 0.08 -0.00 -0.07 -0.04 1.64 1.61 3i12B1 LEU 40 HG -0.20 0.00 -0.17 -0.04 1.64 1.23 3i12B1 LEU 40 HD13 -0.96 -0.01 -0.27 -0.04 0.93 -0.35 3i12B1 LEU 40 HD23 -0.40 0.02 -0.15 -0.04 0.89 0.32 3i12B1 LEU 41 H 0.10 0.68 0.26 -0.55 8.37 8.85 3i12B1 LEU 41 HA -0.05 0.39 0.99 -0.75 4.35 4.92 3i12B1 LEU 41 HB2 -0.14 0.05 0.02 -0.04 1.64 1.53 3i12B1 LEU 41 HB3 -0.18 -0.04 0.02 -0.04 1.64 1.40 3i12B1 LEU 41 HG 0.04 -0.01 -0.38 -0.04 1.64 1.25 3i12B1 LEU 41 HD13 0.14 -0.01 -0.19 -0.04 0.93 0.83 3i12B1 LEU 41 HD23 0.13 0.03 -0.16 -0.04 0.89 0.84 3i12B1 GLY 42 H -0.22 0.22 -0.02 -0.55 8.43 7.86 3i12B1 GLY 42 HA2 -1.50 0.15 0.63 -0.51 4.01 2.78 3i12B1 GLY 42 HA3 -0.72 -0.02 0.23 -0.51 4.01 2.99 3i12B1 ILE 43 H -0.57 0.73 0.43 -0.55 8.25 8.29 3i12B1 ILE 43 HA -0.25 0.31 0.80 -0.75 4.18 4.28 3i12B1 ILE 43 HB -0.24 -0.24 0.11 -0.04 1.89 1.48 3i12B1 ILE 43 HG12 -0.59 -0.06 -0.17 -0.04 1.49 0.62 3i12B1 ILE 43 HG13 -0.72 0.01 -0.17 -0.04 1.21 0.30 3i12B1 ILE 43 HG23 -0.04 0.07 -0.33 -0.04 0.93 0.59 3i12B1 ILE 43 HD13 -1.41 -0.01 -0.34 -0.04 0.88 -0.92 3i12B1 ASP 44 H 0.11 0.49 0.20 -0.55 8.40 8.65 3i12B1 ASP 44 HA 0.15 0.11 0.44 -0.75 4.63 4.58 3i12B1 ASP 44 HB2 0.06 -0.08 0.18 -0.04 2.71 2.83 3i12B1 ASP 44 HB3 0.14 0.14 0.09 -0.04 2.70 3.02 3i12B1 LYS 45 H -0.04 0.18 0.17 -0.55 8.42 8.18 3i12B1 LYS 45 HA -0.02 0.28 0.34 -0.75 4.32 4.17 3i12B1 LYS 45 HB2 -0.11 -0.01 0.12 -0.04 1.87 1.82 3i12B1 LYS 45 HB3 -0.11 0.04 0.10 -0.04 1.79 1.78 3i12B1 LYS 45 HG2 -0.80 0.09 0.10 -0.04 1.46 0.81 3i12B1 LYS 45 HG3 -0.65 -0.04 0.10 -0.04 1.46 0.83 3i12B1 LYS 45 HD2 -0.22 0.02 0.05 -0.04 1.69 1.50 3i12B1 LYS 45 HD3 -0.15 0.01 0.05 -0.04 1.68 1.54 3i12B1 LYS 45 HE2 -0.16 0.01 0.06 -0.04 2.99 2.86 3i12B1 LYS 45 HE3 -0.50 -0.03 0.05 -0.04 2.99 2.46 3i12B1 ALA 46 H 0.03 0.00 -0.20 -0.55 8.40 7.69 3i12B1 ALA 46 HA 0.02 0.19 0.69 -0.75 4.34 4.50 3i12B1 ALA 46 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 3i12B1 GLY 47 H 0.06 0.28 -0.49 -0.55 8.43 7.73 3i12B1 GLY 47 HA2 0.07 -0.05 0.16 -0.51 4.01 3.68 3i12B1 GLY 47 HA3 0.07 0.18 0.56 -0.51 4.01 4.31 3i12B1 GLN 48 H 0.08 -0.08 -0.12 -0.55 8.47 7.81 3i12B1 GLN 48 HA 0.12 0.20 0.68 -0.75 4.36 4.61 3i12B1 GLN 48 HB2 0.08 -0.09 0.02 -0.04 2.15 2.12 3i12B1 GLN 48 HB3 -0.05 0.09 0.06 -0.04 2.02 2.08 3i12B1 GLN 48 HG2 0.04 0.10 -0.13 -0.04 2.40 2.36 3i12B1 GLN 48 HG3 0.06 -0.09 -0.18 -0.04 2.39 2.13 3i12B1 GLN 48 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 3i12B1 GLN 48 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 3i12B1 TRP 49 H 0.15 0.20 0.24 -0.55 7.97 8.02 3i12B1 TRP 49 HA -0.22 0.18 0.59 -0.75 4.62 4.41 3i12B1 TRP 49 HB2 -0.16 0.01 0.08 -0.04 3.23 3.12 3i12B1 TRP 49 HB3 -0.14 0.06 -0.17 -0.04 3.23 2.93 3i12B1 TRP 49 HD1 -0.11 -0.00 -0.15 -0.04 7.22 6.92 3i12B1 TRP 49 HE1 -0.07 -0.02 -0.08 -0.04 10.20 9.99 3i12B1 TRP 49 HE3 -0.07 0.01 -0.18 -0.04 7.59 7.31 3i12B1 TRP 49 HZ2 -0.08 -0.05 -0.09 -0.04 7.44 7.18 3i12B1 TRP 49 HZ3 -0.05 0.02 -0.15 -0.04 7.13 6.91 3i12B1 TRP 49 HH2 -0.07 0.02 -0.12 -0.04 7.19 6.98 3i12B1 HIS 50 H -0.05 0.55 0.27 -0.55 8.41 8.62 3i12B1 HIS 50 HA 0.08 0.17 0.74 -0.75 4.63 4.86 3i12B1 HIS 50 HB2 -0.01 -0.09 -0.06 -0.04 3.26 3.06 3i12B1 HIS 50 HB3 0.03 0.12 0.05 -0.04 3.20 3.36 3i12B1 HIS 50 HD2 -0.02 0.02 -0.08 -0.04 6.97 6.85 3i12B1 HIS 50 HE1 0.04 -0.02 -0.10 -0.04 7.75 7.63 3i12B1 VAL 51 H 0.14 0.20 0.09 -0.55 8.24 8.12 3i12B1 VAL 51 HA 0.07 0.32 1.08 -0.75 4.13 4.85 3i12B1 VAL 51 HB 0.06 -0.04 -0.07 -0.04 2.12 2.04 3i12B1 VAL 51 HG13 0.05 0.02 0.03 -0.04 0.97 1.03 3i12B1 VAL 51 HG23 0.08 -0.01 0.01 -0.04 0.95 0.98 3i12B1 ASN 52 H 0.06 0.50 0.18 -0.55 8.53 8.73 3i12B1 ASN 52 HA 0.08 0.18 0.83 -0.75 4.76 5.10 3i12B1 ASN 52 HB2 0.12 -0.06 -0.07 -0.04 2.88 2.83 3i12B1 ASN 52 HB3 0.20 0.01 0.07 -0.04 2.79 3.03 3i12B1 ASN 52 HD21 0.04 0.00 -0.13 -0.04 7.03 6.90 3i12B1 ASN 52 HD22 0.09 0.09 -0.04 -0.04 7.74 7.84 3i12B1 ASP 53 H 0.11 0.27 0.10 -0.55 8.40 8.33 3i12B1 ASP 53 HA 0.03 0.15 0.81 -0.75 4.63 4.87 3i12B1 ASP 53 HB2 0.05 0.09 -0.01 -0.04 2.71 2.79 3i12B1 ASP 53 HB3 0.07 0.07 0.09 -0.04 2.70 2.89 3i12B1 ALA 54 H 0.01 0.24 0.14 -0.55 8.40 8.25 3i12B1 ALA 54 HA 0.02 0.05 0.20 -0.75 4.34 3.86 3i12B1 ALA 54 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 3i12B1 GLU 55 H 0.08 0.04 -0.32 -0.55 8.60 7.86 3i12B1 GLU 55 HA 0.08 0.16 0.48 -0.75 4.29 4.25 3i12B1 GLU 55 HB2 0.05 -0.01 0.03 -0.04 2.09 2.11 3i12B1 GLU 55 HB3 0.04 0.03 0.09 -0.04 1.99 2.12 3i12B1 GLU 55 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 3i12B1 GLU 55 HG3 0.05 -0.07 -0.07 -0.04 2.34 2.20 3i12B1 ASN 56 H 0.16 0.32 -0.51 -0.55 8.53 7.95 3i12B1 ASN 56 HA 0.02 0.11 0.65 -0.75 4.76 4.78 3i12B1 ASN 56 HB2 0.04 0.06 -0.36 -0.04 2.88 2.58 3i12B1 ASN 56 HB3 0.05 -0.04 0.07 -0.04 2.79 2.83 3i12B1 ASN 56 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 3i12B1 ASN 56 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 3i12B1 TYR 57 H 0.01 0.13 0.08 -0.55 8.29 7.96 3i12B1 TYR 57 HA 0.05 0.24 1.03 -0.75 4.56 5.12 3i12B1 TYR 57 HB2 0.14 -0.05 0.06 -0.04 3.06 3.17 3i12B1 TYR 57 HB3 0.07 0.13 -0.11 -0.04 2.98 3.03 3i12B1 TYR 57 HD2 0.13 -0.00 -0.08 -0.04 7.15 7.15 3i12B1 TYR 57 HE2 -0.21 0.06 -0.06 -0.04 6.85 6.61 3i12B1 LEU 58 H -0.34 0.10 0.13 -0.55 8.37 7.70 3i12B1 LEU 58 HA -0.07 0.27 1.12 -0.75 4.35 4.93 3i12B1 LEU 58 HB2 -0.35 -0.07 0.03 -0.04 1.64 1.22 3i12B1 LEU 58 HB3 -0.15 0.09 -0.04 -0.04 1.64 1.50 3i12B1 LEU 58 HG -1.21 -0.12 -0.29 -0.04 1.64 -0.03 3i12B1 LEU 58 HD13 -0.34 0.02 -0.05 -0.04 0.93 0.52 3i12B1 LEU 58 HD23 0.06 0.03 -0.15 -0.04 0.89 0.79 3i12B1 GLN 59 H -0.01 0.86 0.29 -0.55 8.47 9.06 3i12B1 GLN 59 HA -0.03 0.10 0.86 -0.75 4.36 4.54 3i12B1 GLN 59 HB2 0.01 0.04 0.02 -0.04 2.15 2.17 3i12B1 GLN 59 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 3i12B1 GLN 59 HG2 -0.01 0.04 -0.16 -0.04 2.40 2.24 3i12B1 GLN 59 HG3 0.00 -0.03 -0.31 -0.04 2.39 2.01 3i12B1 GLN 59 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 3i12B1 GLN 59 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.60 3i12B1 ASN 60 H -0.01 0.15 0.12 -0.55 8.53 8.24 3i12B1 ASN 60 HA 0.01 -0.02 0.31 -0.75 4.76 4.31 3i12B1 ASN 60 HB2 0.06 0.35 -0.21 -0.04 2.88 3.04 3i12B1 ASN 60 HB3 0.07 -0.02 0.07 -0.04 2.79 2.87 3i12B1 ASN 60 HD21 -0.02 -0.07 -0.05 -0.04 7.03 6.86 3i12B1 ASN 60 HD22 0.07 0.39 -0.02 -0.04 7.74 8.15 3i12B1 ALA 61 H -0.04 0.11 -0.23 -0.55 8.40 7.70 3i12B1 ALA 61 HA -0.05 0.10 0.15 -0.75 4.34 3.78 3i12B1 ALA 61 HB3 -0.09 0.01 -0.04 -0.04 1.41 1.25 3i12B1 ASP 62 H -0.01 -0.03 -0.47 -0.55 8.40 7.35 3i12B1 ASP 62 HA -0.01 0.12 0.39 -0.75 4.63 4.38 3i12B1 ASP 62 HB2 -0.00 0.01 -0.07 -0.04 2.71 2.61 3i12B1 ASP 62 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 3i12B1 ASP 63 H 0.01 0.49 -0.45 -0.55 8.40 7.90 3i12B1 ASP 63 HA 0.00 0.15 0.89 -0.75 4.63 4.91 3i12B1 ASP 63 HB2 0.06 -0.12 -0.05 -0.04 2.71 2.55 3i12B1 ASP 63 HB3 0.08 0.06 0.15 -0.04 2.70 2.95 3i12B1 PRO 64 HA -0.01 0.05 0.26 -0.51 4.44 4.22 3i12B1 PRO 64 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.20 3i12B1 PRO 64 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 3i12B1 PRO 64 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 3i12B1 PRO 64 HG3 -0.02 0.03 0.04 -0.04 2.03 2.05 3i12B1 PRO 64 HD2 -0.02 0.08 0.25 -0.04 3.68 3.95 3i12B1 PRO 64 HD3 -0.01 0.34 0.07 -0.04 3.65 4.00 3i12B1 ALA 65 H -0.12 0.08 -0.07 -0.55 8.40 7.75 3i12B1 ALA 65 HA -0.10 0.13 0.76 -0.75 4.34 4.38 3i12B1 ALA 65 HB3 -0.29 -0.00 0.08 -0.04 1.41 1.15 3i12B1 HIS 66 H -0.03 0.10 0.06 -0.55 8.41 7.99 3i12B1 HIS 66 HA 0.01 -0.04 0.30 -0.75 4.63 4.14 3i12B1 HIS 66 HB2 0.00 0.24 0.32 -0.04 3.26 3.78 3i12B1 HIS 66 HB3 0.00 -0.09 0.11 -0.04 3.20 3.18 3i12B1 HIS 66 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.89 3i12B1 HIS 66 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 3i12B1 ILE 67 H 0.04 0.19 -0.55 -0.55 8.25 7.38 3i12B1 ILE 67 HA 0.04 0.29 0.54 -0.75 4.18 4.30 3i12B1 ILE 67 HB 0.02 0.22 -0.05 -0.04 1.89 2.04 3i12B1 ILE 67 HG12 0.03 -0.09 -0.28 -0.04 1.49 1.11 3i12B1 ILE 67 HG13 -0.01 -0.03 -0.18 -0.04 1.21 0.96 3i12B1 ILE 67 HG23 0.04 -0.03 -0.02 -0.04 0.93 0.88 3i12B1 ILE 67 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.70 3i12B1 ALA 68 H 0.04 0.53 0.32 -0.55 8.40 8.74 3i12B1 ALA 68 HA 0.12 0.06 0.78 -0.75 4.34 4.54 3i12B1 ALA 68 HB3 0.05 0.01 -0.12 -0.04 1.41 1.31 3i12B1 LEU 69 H 0.17 0.11 0.11 -0.55 8.37 8.21 3i12B1 LEU 69 HA 0.13 0.18 0.72 -0.75 4.35 4.63 3i12B1 LEU 69 HB2 0.18 -0.04 0.03 -0.04 1.64 1.77 3i12B1 LEU 69 HB3 0.14 -0.08 0.07 -0.04 1.64 1.72 3i12B1 LEU 69 HG 0.06 0.21 -0.26 -0.04 1.64 1.61 3i12B1 LEU 69 HD13 0.19 0.03 -0.05 -0.04 0.93 1.06 3i12B1 LEU 69 HD23 -0.01 -0.02 -0.33 -0.04 0.89 0.49 3i12B1 ARG 70 H 0.07 0.68 0.19 -0.55 8.46 8.84 3i12B1 ARG 70 HA 0.01 0.04 0.35 -0.75 4.34 3.99 3i12B1 ARG 70 HB2 0.02 -0.09 -0.29 -0.04 1.90 1.50 3i12B1 ARG 70 HB3 0.06 -0.01 0.01 -0.04 1.80 1.82 3i12B1 ARG 70 HG2 0.01 0.16 -0.19 -0.04 1.67 1.61 3i12B1 ARG 70 HG3 0.00 -0.03 -0.02 -0.04 1.67 1.59 3i12B1 ARG 70 HD2 0.03 0.21 -0.05 -0.04 3.22 3.37 3i12B1 ARG 70 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 3i12B1 PRO 71 HA -0.13 0.01 0.40 -0.51 4.44 4.22 3i12B1 PRO 71 HB2 -0.04 0.01 -0.01 -0.04 2.28 2.20 3i12B1 PRO 71 HB3 -0.06 0.00 0.08 -0.04 2.02 2.00 3i12B1 PRO 71 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 3i12B1 PRO 71 HG3 -0.02 0.04 0.09 -0.04 2.03 2.09 3i12B1 PRO 71 HD2 -0.01 0.07 0.16 -0.04 3.68 3.85 3i12B1 PRO 71 HD3 -0.00 0.14 0.22 -0.04 3.65 3.96 3i12B1 SER 72 H -0.30 0.18 0.15 -0.55 8.46 7.95 3i12B1 SER 72 HA -0.04 0.13 0.79 -0.75 4.49 4.61 3i12B1 SER 72 HB2 -0.06 0.08 -0.12 -0.04 3.95 3.81 3i12B1 SER 72 HB3 -0.33 -0.02 -0.03 -0.04 3.93 3.52 3i12B1 ALA 73 H 0.01 0.12 0.14 -0.55 8.40 8.12 3i12B1 ALA 73 HA 0.01 0.10 0.45 -0.75 4.34 4.15 3i12B1 ALA 73 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 3i12B1 ILE 74 H 0.06 0.06 0.07 -0.55 8.25 7.90 3i12B1 ILE 74 HA 0.07 0.01 0.48 -0.75 4.18 4.00 3i12B1 ILE 74 HB 0.09 0.03 0.22 -0.04 1.89 2.19 3i12B1 ILE 74 HG12 0.05 0.02 0.06 -0.04 1.49 1.57 3i12B1 ILE 74 HG13 0.05 -0.09 0.09 -0.04 1.21 1.22 3i12B1 ILE 74 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 3i12B1 ILE 74 HD13 0.05 0.02 0.04 -0.04 0.88 0.94 3i12B1 SER 75 H 0.10 0.11 0.32 -0.55 8.46 8.45 3i12B1 SER 75 HA 0.05 0.38 0.92 -0.75 4.49 5.08 3i12B1 SER 75 HB2 -0.03 0.01 0.19 -0.04 3.95 4.08 3i12B1 SER 75 HB3 0.17 0.05 0.10 -0.04 3.93 4.21 3i12B1 LEU 76 H -0.05 0.42 0.27 -0.55 8.37 8.46 3i12B1 LEU 76 HA -0.01 0.25 1.11 -0.75 4.35 4.95 3i12B1 LEU 76 HB2 0.12 -0.07 -0.15 -0.04 1.64 1.49 3i12B1 LEU 76 HB3 0.00 0.09 -0.10 -0.04 1.64 1.59 3i12B1 LEU 76 HG 0.09 -0.08 -0.51 -0.04 1.64 1.10 3i12B1 LEU 76 HD13 0.21 0.00 -0.37 -0.04 0.93 0.73 3i12B1 LEU 76 HD23 0.05 0.03 -0.31 -0.04 0.89 0.62 3i12B1 ALA 77 H -0.07 0.66 0.32 -0.55 8.40 8.76 3i12B1 ALA 77 HA -0.21 0.09 0.75 -0.75 4.34 4.22 3i12B1 ALA 77 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.27 3i12B1 GLN 78 H -0.22 0.15 0.17 -0.55 8.47 8.02 3i12B1 GLN 78 HA -0.16 0.32 0.99 -0.75 4.36 4.75 3i12B1 GLN 78 HB2 -0.32 -0.01 -0.05 -0.04 2.15 1.73 3i12B1 GLN 78 HB3 -0.32 -0.08 0.05 -0.04 2.02 1.63 3i12B1 GLN 78 HG2 -0.13 -0.01 -0.76 -0.04 2.40 1.46 3i12B1 GLN 78 HG3 -0.13 0.08 -0.24 -0.04 2.39 2.05 3i12B1 GLN 78 HE21 -0.09 0.06 0.02 -0.04 6.97 6.91 3i12B1 GLN 78 HE22 -0.09 0.03 -0.23 -0.04 7.69 7.35 3i12B1 VAL 79 H -0.08 0.61 0.25 -0.55 8.24 8.48 3i12B1 VAL 79 HA -0.06 0.17 0.95 -0.75 4.13 4.43 3i12B1 VAL 79 HB -0.03 0.03 0.14 -0.04 2.12 2.22 3i12B1 VAL 79 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 3i12B1 VAL 79 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.71 3i12B1 PRO 80 HA -0.07 0.05 0.19 -0.51 4.44 4.11 3i12B1 PRO 80 HB2 -0.04 0.00 -0.00 -0.04 2.28 2.20 3i12B1 PRO 80 HB3 -0.05 0.01 0.04 -0.04 2.02 1.99 3i12B1 PRO 80 HG2 -0.05 -0.00 0.07 -0.04 2.03 2.00 3i12B1 PRO 80 HG3 -0.07 0.01 0.03 -0.04 2.03 1.96 3i12B1 PRO 80 HD2 -0.05 0.06 0.21 -0.04 3.68 3.85 3i12B1 PRO 80 HD3 -0.07 0.35 0.22 -0.04 3.65 4.10 3i12B1 GLY 81 H -0.09 0.37 0.13 -0.55 8.43 8.30 3i12B1 GLY 81 HA2 -0.09 0.02 0.35 -0.51 4.01 3.78 3i12B1 GLY 81 HA3 -0.05 0.06 0.43 -0.51 4.01 3.94 3i12B1 LYS 82 H -0.07 0.34 -0.36 -0.55 8.42 7.78 3i12B1 LYS 82 HA 0.00 -0.01 0.61 -0.75 4.32 4.17 3i12B1 LYS 82 HB2 -0.02 0.14 0.05 -0.04 1.87 2.00 3i12B1 LYS 82 HB3 0.02 0.09 0.05 -0.04 1.79 1.91 3i12B1 LYS 82 HG2 0.04 -0.09 0.02 -0.04 1.46 1.38 3i12B1 LYS 82 HG3 -0.00 0.00 -0.09 -0.04 1.46 1.33 3i12B1 LYS 82 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.55 3i12B1 LYS 82 HD3 0.01 0.07 -0.04 -0.04 1.68 1.68 3i12B1 LYS 82 HE2 0.08 0.02 -0.01 -0.04 2.99 3.04 3i12B1 LYS 82 HE3 0.03 -0.10 -0.02 -0.04 2.99 2.86 3i12B1 HIS 83 H 0.16 0.05 0.20 -0.55 8.41 8.27 3i12B1 HIS 83 HA 0.02 0.39 0.99 -0.75 4.63 5.27 3i12B1 HIS 83 HB2 0.02 -0.08 0.08 -0.04 3.26 3.23 3i12B1 HIS 83 HB3 0.02 0.02 0.20 -0.04 3.20 3.39 3i12B1 HIS 83 HD2 0.02 -0.05 0.04 -0.04 6.97 6.93 3i12B1 HIS 83 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 3i12B1 GLN 84 H 0.07 0.14 0.09 -0.55 8.47 8.22 3i12B1 GLN 84 HA -0.06 0.17 0.67 -0.75 4.36 4.39 3i12B1 GLN 84 HB2 0.11 -0.01 -0.02 -0.04 2.15 2.19 3i12B1 GLN 84 HB3 -0.15 -0.04 0.09 -0.04 2.02 1.88 3i12B1 GLN 84 HG2 0.07 -0.06 -0.47 -0.04 2.40 1.89 3i12B1 GLN 84 HG3 0.05 -0.02 -0.05 -0.04 2.39 2.32 3i12B1 GLN 84 HE21 0.00 -0.03 0.04 -0.04 6.97 6.94 3i12B1 GLN 84 HE22 0.04 0.03 -0.03 -0.04 7.69 7.68 3i12B1 HIS 85 H -0.35 0.10 0.13 -0.55 8.41 7.74 3i12B1 HIS 85 HA 0.01 0.13 0.30 -0.75 4.63 4.31 3i12B1 HIS 85 HB2 0.01 0.08 -0.15 -0.04 3.26 3.16 3i12B1 HIS 85 HB3 0.00 0.03 0.15 -0.04 3.20 3.34 3i12B1 HIS 85 HD2 0.02 -0.00 -0.12 -0.04 6.97 6.82 3i12B1 HIS 85 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.68 3i12B1 GLN 86 H -0.01 0.04 -0.34 -0.55 8.47 7.62 3i12B1 GLN 86 HA -0.01 0.15 0.31 -0.75 4.36 4.06 3i12B1 GLN 86 HB2 -0.02 -0.08 -0.06 -0.04 2.15 1.94 3i12B1 GLN 86 HB3 -0.05 -0.06 0.00 -0.04 2.02 1.87 3i12B1 GLN 86 HG2 -0.05 0.47 -0.01 -0.04 2.40 2.76 3i12B1 GLN 86 HG3 -0.03 -0.06 -0.32 -0.04 2.39 1.95 3i12B1 GLN 86 HE21 -0.01 0.01 -0.15 -0.04 6.97 6.78 3i12B1 GLN 86 HE22 -0.02 0.48 -0.10 -0.04 7.69 8.01 3i12B1 LEU 87 H 0.02 0.03 -0.25 -0.55 8.37 7.62 3i12B1 LEU 87 HA -0.05 0.30 0.95 -0.75 4.35 4.80 3i12B1 LEU 87 HB2 0.04 -0.04 0.04 -0.04 1.64 1.64 3i12B1 LEU 87 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 3i12B1 LEU 87 HG 0.01 -0.03 -0.16 -0.04 1.64 1.42 3i12B1 LEU 87 HD13 0.18 -0.01 -0.13 -0.04 0.93 0.93 3i12B1 LEU 87 HD23 -0.14 0.03 -0.19 -0.04 0.89 0.55 3i12B1 ILE 88 H -0.03 0.60 0.25 -0.55 8.25 8.51 3i12B1 ILE 88 HA 0.02 0.09 0.84 -0.75 4.18 4.38 3i12B1 ILE 88 HB -0.01 0.04 -0.39 -0.04 1.89 1.49 3i12B1 ILE 88 HG12 -0.04 0.07 -0.22 -0.04 1.49 1.25 3i12B1 ILE 88 HG13 -0.03 -0.16 -0.52 -0.04 1.21 0.47 3i12B1 ILE 88 HG23 0.00 -0.00 -0.33 -0.04 0.93 0.57 3i12B1 ILE 88 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.64 3i12B1 ASN 89 H 0.01 0.96 0.11 -0.55 8.53 9.06 3i12B1 ASN 89 HA 0.02 0.20 0.69 -0.75 4.76 4.91 3i12B1 ASN 89 HB2 0.02 0.16 0.15 -0.04 2.88 3.17 3i12B1 ASN 89 HB3 0.01 -0.23 0.18 -0.04 2.79 2.71 3i12B1 ASN 89 HD21 0.03 0.00 0.03 -0.04 7.03 7.05 3i12B1 ASN 89 HD22 0.02 0.08 0.04 -0.04 7.74 7.84 3i12B1 ALA 90 H 0.00 0.68 0.27 -0.55 8.40 8.81 3i12B1 ALA 90 HA -0.03 0.12 0.26 -0.75 4.34 3.94 3i12B1 ALA 90 HB3 -0.03 -0.01 -0.25 -0.04 1.41 1.08 3i12B1 GLN 91 H 0.01 0.02 -0.19 -0.55 8.47 7.77 3i12B1 GLN 91 HA 0.00 0.17 0.72 -0.75 4.36 4.50 3i12B1 GLN 91 HB2 0.01 -0.07 0.06 -0.04 2.15 2.11 3i12B1 GLN 91 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 3i12B1 GLN 91 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 3i12B1 GLN 91 HG3 0.03 0.00 0.05 -0.04 2.39 2.43 3i12B1 GLN 91 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 3i12B1 GLN 91 HE22 0.03 0.04 0.03 -0.04 7.69 7.75 3i12B1 ASN 92 H 0.00 0.02 -0.17 -0.55 8.53 7.84 3i12B1 ASN 92 HA -0.00 0.32 0.99 -0.75 4.76 5.31 3i12B1 ASN 92 HB2 -0.00 0.05 0.10 -0.04 2.88 2.99 3i12B1 ASN 92 HB3 0.00 0.02 -0.21 -0.04 2.79 2.55 3i12B1 ASN 92 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 3i12B1 ASN 92 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 3i12B1 GLY 93 H -0.01 0.44 0.03 -0.55 8.43 8.35 3i12B1 GLY 93 HA2 -0.01 0.06 0.24 -0.51 4.01 3.79 3i12B1 GLY 93 HA3 -0.01 0.10 0.38 -0.51 4.01 3.98 3i12B1 GLN 94 H -0.00 -0.06 -0.35 -0.55 8.47 7.51 3i12B1 GLN 94 HA -0.02 0.14 0.35 -0.75 4.36 4.08 3i12B1 GLN 94 HB2 0.01 -0.16 0.10 -0.04 2.15 2.05 3i12B1 GLN 94 HB3 0.00 0.13 -0.04 -0.04 2.02 2.07 3i12B1 GLN 94 HG2 -0.01 0.07 0.02 -0.04 2.40 2.44 3i12B1 GLN 94 HG3 -0.00 0.00 -0.03 -0.04 2.39 2.32 3i12B1 GLN 94 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3i12B1 GLN 94 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.69 3i12B1 PRO 95 HA 0.04 0.08 0.74 -0.51 4.44 4.79 3i12B1 PRO 95 HB2 0.16 0.13 0.03 -0.04 2.28 2.55 3i12B1 PRO 95 HB3 0.01 0.10 0.13 -0.04 2.02 2.22 3i12B1 PRO 95 HG2 -0.15 -0.03 0.04 -0.04 2.03 1.85 3i12B1 PRO 95 HG3 -0.23 0.02 0.09 -0.04 2.03 1.86 3i12B1 PRO 95 HD2 -0.04 -0.00 0.19 -0.04 3.68 3.79 3i12B1 PRO 95 HD3 -0.06 0.17 0.25 -0.04 3.65 3.97 3i12B1 LEU 96 H 0.07 0.43 0.23 -0.55 8.37 8.54 3i12B1 LEU 96 HA 0.07 0.06 0.70 -0.75 4.35 4.42 3i12B1 LEU 96 HB2 0.06 0.04 0.01 -0.04 1.64 1.71 3i12B1 LEU 96 HB3 0.06 0.13 -0.08 -0.04 1.64 1.71 3i12B1 LEU 96 HG 0.06 -0.01 -0.01 -0.04 1.64 1.63 3i12B1 LEU 96 HD13 0.05 -0.01 -0.22 -0.04 0.93 0.71 3i12B1 LEU 96 HD23 0.07 -0.02 -0.14 -0.04 0.89 0.75 3i12B1 PRO 97 HA 0.14 0.05 0.52 -0.51 4.44 4.64 3i12B1 PRO 97 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 3i12B1 PRO 97 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 3i12B1 PRO 97 HG2 0.04 0.02 0.05 -0.04 2.03 2.10 3i12B1 PRO 97 HG3 0.07 0.06 0.06 -0.04 2.03 2.17 3i12B1 PRO 97 HD2 0.05 0.06 0.14 -0.04 3.68 3.89 3i12B1 PRO 97 HD3 0.06 0.14 0.21 -0.04 3.65 4.02 3i12B1 THR 98 H -0.18 0.08 0.15 -0.55 8.28 7.77 3i12B1 THR 98 HA -0.09 0.00 0.17 -0.75 4.39 3.72 3i12B1 THR 98 HB -0.19 -0.13 0.20 -0.04 4.32 4.16 3i12B1 THR 98 HG23 -0.76 0.06 0.19 -0.04 1.22 0.68 3i12B1 VAL 99 H -0.02 0.05 0.15 -0.55 8.24 7.87 3i12B1 VAL 99 HA 0.00 0.05 0.69 -0.75 4.13 4.12 3i12B1 VAL 99 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 3i12B1 VAL 99 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.71 3i12B1 VAL 99 HG23 0.04 0.01 -0.08 -0.04 0.95 0.87 3i12B1 ASP 100 H 0.00 0.31 0.30 -0.55 8.40 8.47 3i12B1 ASP 100 HA -0.03 0.15 0.63 -0.75 4.63 4.63 3i12B1 ASP 100 HB2 0.02 0.04 0.14 -0.04 2.71 2.86 3i12B1 ASP 100 HB3 -0.00 -0.00 0.06 -0.04 2.70 2.72 3i12B1 VAL 101 H -0.01 0.37 0.22 -0.55 8.24 8.27 3i12B1 VAL 101 HA -0.04 0.30 0.64 -0.75 4.13 4.27 3i12B1 VAL 101 HB -0.05 -0.06 -0.45 -0.04 2.12 1.53 3i12B1 VAL 101 HG13 -0.07 0.02 -0.17 -0.04 0.97 0.71 3i12B1 VAL 101 HG23 -0.05 -0.03 -0.21 -0.04 0.95 0.62 3i12B1 ILE 102 H 0.04 0.67 0.22 -0.55 8.25 8.64 3i12B1 ILE 102 HA 0.05 0.26 1.00 -0.75 4.18 4.73 3i12B1 ILE 102 HB 0.12 0.12 0.12 -0.04 1.89 2.21 3i12B1 ILE 102 HG12 0.07 0.04 -0.26 -0.04 1.49 1.30 3i12B1 ILE 102 HG13 0.10 -0.02 -0.12 -0.04 1.21 1.13 3i12B1 ILE 102 HG23 0.05 -0.03 -0.25 -0.04 0.93 0.66 3i12B1 ILE 102 HD13 0.09 -0.02 -0.11 -0.04 0.88 0.80 3i12B1 PHE 103 H 0.11 0.74 0.24 -0.55 8.34 8.87 3i12B1 PHE 103 HA -0.08 0.17 0.90 -0.75 4.62 4.86 3i12B1 PHE 103 HB2 -0.15 -0.01 -0.10 -0.04 3.15 2.85 3i12B1 PHE 103 HB3 -0.13 -0.10 0.09 -0.04 3.06 2.88 3i12B1 PHE 103 HD2 -0.19 0.04 -0.39 -0.04 7.28 6.69 3i12B1 PHE 103 HE2 -0.34 0.01 -0.09 -0.04 7.38 6.92 3i12B1 PHE 103 HZ -1.03 -0.02 -0.10 -0.04 7.32 6.13 3i12B1 PRO 104 HA -0.00 -0.01 0.73 -0.51 4.44 4.64 3i12B1 PRO 104 HB2 -0.04 0.02 0.00 -0.04 2.28 2.22 3i12B1 PRO 104 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.93 3i12B1 PRO 104 HG2 -0.02 0.13 0.12 -0.04 2.03 2.22 3i12B1 PRO 104 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 3i12B1 PRO 104 HD2 -0.13 0.08 0.26 -0.04 3.68 3.84 3i12B1 PRO 104 HD3 0.05 0.16 -0.24 -0.04 3.65 3.58 3i12B1 ILE 105 H -0.05 0.70 0.31 -0.55 8.25 8.66 3i12B1 ILE 105 HA -0.10 0.20 0.35 -0.75 4.18 3.88 3i12B1 ILE 105 HB -0.05 0.10 -0.27 -0.04 1.89 1.63 3i12B1 ILE 105 HG12 -0.01 -0.07 -0.07 -0.04 1.49 1.30 3i12B1 ILE 105 HG13 -0.27 -0.15 0.10 -0.04 1.21 0.85 3i12B1 ILE 105 HG23 -0.12 -0.01 -0.11 -0.04 0.93 0.65 3i12B1 ILE 105 HD13 0.09 0.05 -0.09 -0.04 0.88 0.89 3i12B1 VAL 106 H -0.13 0.14 -0.02 -0.55 8.24 7.68 3i12B1 VAL 106 HA -0.19 0.08 0.65 -0.75 4.13 3.91 3i12B1 VAL 106 HB -0.11 -0.00 0.03 -0.04 2.12 2.00 3i12B1 VAL 106 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.66 3i12B1 VAL 106 HG23 -0.20 0.05 -0.40 -0.04 0.95 0.36 3i12B1 HIS 107 H -0.28 0.17 0.08 -0.55 8.41 7.83 3i12B1 HIS 107 HA 0.01 0.19 0.55 -0.75 4.63 4.62 3i12B1 HIS 107 HB2 0.02 -0.10 0.05 -0.04 3.26 3.19 3i12B1 HIS 107 HB3 0.02 -0.03 0.05 -0.04 3.20 3.19 3i12B1 HIS 107 HD2 0.02 -0.05 0.01 -0.04 6.97 6.91 3i12B1 HIS 107 HE1 0.10 0.12 -0.25 -0.04 7.75 7.68 3i12B1 GLY 108 H 0.09 0.21 0.10 -0.55 8.43 8.29 3i12B1 GLY 108 HA2 0.04 0.11 0.27 -0.51 4.01 3.92 3i12B1 GLY 108 HA3 0.05 -0.04 0.47 -0.51 4.01 3.99 3i12B1 THR 109 H 0.04 0.11 0.18 -0.55 8.28 8.06 3i12B1 THR 109 HA 0.03 0.08 0.04 -0.75 4.39 3.77 3i12B1 THR 109 HB 0.04 0.08 0.21 -0.04 4.32 4.61 3i12B1 THR 109 HG23 0.03 0.03 -0.10 -0.04 1.22 1.15 3i12B1 LEU 110 H 0.02 0.07 0.04 -0.55 8.37 7.96 3i12B1 LEU 110 HA 0.02 0.37 1.36 -0.75 4.35 5.35 3i12B1 LEU 110 HB2 0.04 -0.02 0.06 -0.04 1.64 1.69 3i12B1 LEU 110 HB3 0.04 -0.02 0.06 -0.04 1.64 1.69 3i12B1 LEU 110 HG 0.04 -0.03 -0.23 -0.04 1.64 1.38 3i12B1 LEU 110 HD13 0.05 0.01 0.00 -0.04 0.93 0.96 3i12B1 LEU 110 HD23 0.03 0.02 0.00 -0.04 0.89 0.91 3i12B1 GLY 111 H 0.00 0.03 -0.12 -0.55 8.43 7.80 3i12B1 GLY 111 HA2 -0.02 0.03 0.43 -0.51 4.01 3.94 3i12B1 GLY 111 HA3 -0.04 0.09 0.21 -0.51 4.01 3.76 3i12B1 GLU 112 H 0.01 0.53 -0.17 -0.55 8.60 8.42 3i12B1 GLU 112 HA -0.00 0.25 0.80 -0.75 4.29 4.59 3i12B1 GLU 112 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 3i12B1 GLU 112 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 3i12B1 GLU 112 HG2 0.02 0.09 0.09 -0.04 2.34 2.50 3i12B1 GLU 112 HG3 0.03 0.08 0.09 -0.04 2.34 2.49 3i12B1 ASP 113 H 0.00 0.07 -0.44 -0.55 8.40 7.48 3i12B1 ASP 113 HA 0.00 0.39 0.58 -0.75 4.63 4.86 3i12B1 ASP 113 HB2 0.01 0.04 0.10 -0.04 2.71 2.82 3i12B1 ASP 113 HB3 0.01 -0.06 -0.16 -0.04 2.70 2.46 3i12B1 GLY 114 H -0.01 0.14 -0.37 -0.55 8.43 7.64 3i12B1 GLY 114 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 3i12B1 GLY 114 HA3 -0.00 0.29 0.65 -0.51 4.01 4.44 3i12B1 SER 115 H -0.01 0.15 -0.23 -0.55 8.46 7.83 3i12B1 SER 115 HA -0.01 0.11 0.28 -0.75 4.49 4.12 3i12B1 SER 115 HB2 0.01 0.10 0.24 -0.04 3.95 4.27 3i12B1 SER 115 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 3i12B1 LEU 116 H -0.02 0.41 0.08 -0.55 8.37 8.30 3i12B1 LEU 116 HA 0.02 0.07 0.38 -0.75 4.35 4.06 3i12B1 LEU 116 HB2 0.04 -0.05 -0.04 -0.04 1.64 1.55 3i12B1 LEU 116 HB3 -0.05 0.08 0.12 -0.04 1.64 1.75 3i12B1 LEU 116 HG -0.11 0.07 -0.29 -0.04 1.64 1.27 3i12B1 LEU 116 HD13 0.24 -0.01 -0.03 -0.04 0.93 1.09 3i12B1 LEU 116 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 3i12B1 GLN 117 H -0.12 0.01 -0.46 -0.55 8.47 7.35 3i12B1 GLN 117 HA -0.71 0.13 0.26 -0.75 4.36 3.29 3i12B1 GLN 117 HB2 -0.07 -0.02 -0.10 -0.04 2.15 1.92 3i12B1 GLN 117 HB3 -0.08 -0.04 -0.10 -0.04 2.02 1.76 3i12B1 GLN 117 HG2 0.05 0.28 -0.07 -0.04 2.40 2.61 3i12B1 GLN 117 HG3 -0.38 0.10 -0.07 -0.04 2.39 2.00 3i12B1 GLN 117 HE21 -0.05 0.42 0.10 -0.04 6.97 7.40 3i12B1 GLN 117 HE22 -0.05 0.14 -0.02 -0.04 7.69 7.72 3i12B1 GLY 118 H -0.06 0.45 -0.33 -0.55 8.43 7.94 3i12B1 GLY 118 HA2 -0.01 0.00 0.47 -0.51 4.01 3.96 3i12B1 GLY 118 HA3 -0.02 0.08 0.35 -0.51 4.01 3.90 3i12B1 MET 119 H -0.06 0.51 -0.06 -0.55 8.47 8.32 3i12B1 MET 119 HA -0.06 0.01 0.48 -0.75 4.52 4.19 3i12B1 MET 119 HB2 -0.08 -0.04 0.08 -0.04 2.15 2.07 3i12B1 MET 119 HB3 -0.04 0.08 0.18 -0.04 2.03 2.21 3i12B1 MET 119 HG2 -0.08 0.05 -0.19 -0.04 2.63 2.37 3i12B1 MET 119 HG3 -0.17 -0.03 -0.13 -0.04 2.56 2.19 3i12B1 MET 119 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 3i12B1 LEU 120 H -0.13 0.49 -0.20 -0.55 8.37 7.98 3i12B1 LEU 120 HA -0.03 -0.01 0.29 -0.75 4.35 3.85 3i12B1 LEU 120 HB2 -0.50 0.06 0.05 -0.04 1.64 1.21 3i12B1 LEU 120 HB3 -0.01 0.15 -0.05 -0.04 1.64 1.69 3i12B1 LEU 120 HG -0.17 0.24 -0.02 -0.04 1.64 1.65 3i12B1 LEU 120 HD13 -0.34 -0.02 -0.13 -0.04 0.93 0.41 3i12B1 LEU 120 HD23 0.09 -0.03 -0.13 -0.04 0.89 0.78 3i12B1 ARG 121 H -0.01 0.59 -0.16 -0.55 8.46 8.32 3i12B1 ARG 121 HA 0.19 0.06 0.42 -0.75 4.34 4.25 3i12B1 ARG 121 HB2 0.17 -0.01 0.12 -0.04 1.90 2.14 3i12B1 ARG 121 HB3 0.05 0.04 0.19 -0.04 1.80 2.04 3i12B1 ARG 121 HG2 0.06 0.03 -0.14 -0.04 1.67 1.57 3i12B1 ARG 121 HG3 0.11 0.00 0.03 -0.04 1.67 1.77 3i12B1 ARG 121 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.20 3i12B1 ARG 121 HD3 0.04 0.01 -0.02 -0.04 3.22 3.21 3i12B1 VAL 122 H -0.01 0.51 -0.13 -0.55 8.24 8.05 3i12B1 VAL 122 HA -0.01 0.01 0.33 -0.75 4.13 3.70 3i12B1 VAL 122 HB -0.04 0.09 0.16 -0.04 2.12 2.29 3i12B1 VAL 122 HG13 -0.05 -0.03 -0.03 -0.04 0.97 0.82 3i12B1 VAL 122 HG23 -0.02 0.03 0.05 -0.04 0.95 0.96 3i12B1 ALA 123 H -0.03 0.50 -0.21 -0.55 8.40 8.12 3i12B1 ALA 123 HA -0.07 0.00 0.40 -0.75 4.34 3.92 3i12B1 ALA 123 HB3 -0.05 -0.04 0.03 -0.04 1.41 1.30 3i12B1 ASN 124 H 0.01 0.43 -0.74 -0.55 8.53 7.67 3i12B1 ASN 124 HA 0.13 0.00 0.26 -0.75 4.76 4.40 3i12B1 ASN 124 HB2 -0.08 0.18 0.22 -0.04 2.88 3.16 3i12B1 ASN 124 HB3 0.16 -0.11 0.22 -0.04 2.79 3.03 3i12B1 ASN 124 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.92 3i12B1 ASN 124 HD22 0.07 -0.03 0.07 -0.04 7.74 7.81 3i12B1 LEU 125 H 0.08 0.49 -0.26 -0.55 8.37 8.13 3i12B1 LEU 125 HA -0.02 0.23 0.78 -0.75 4.35 4.59 3i12B1 LEU 125 HB2 0.06 -0.06 0.04 -0.04 1.64 1.63 3i12B1 LEU 125 HB3 0.06 -0.02 -0.14 -0.04 1.64 1.51 3i12B1 LEU 125 HG 0.00 0.19 -0.24 -0.04 1.64 1.55 3i12B1 LEU 125 HD13 0.03 -0.06 -0.13 -0.04 0.93 0.73 3i12B1 LEU 125 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 3i12B1 PRO 126 HA -0.12 0.02 0.48 -0.51 4.44 4.30 3i12B1 PRO 126 HB2 -0.16 -0.05 0.10 -0.04 2.28 2.13 3i12B1 PRO 126 HB3 -0.27 -0.01 0.07 -0.04 2.02 1.77 3i12B1 PRO 126 HG2 -0.32 0.15 0.20 -0.04 2.03 2.02 3i12B1 PRO 126 HG3 -1.38 -0.01 0.12 -0.04 2.03 0.73 3i12B1 PRO 126 HD2 -0.14 0.09 0.11 -0.04 3.68 3.70 3i12B1 PRO 126 HD3 -0.25 0.37 0.32 -0.04 3.65 4.04 3i12B1 PHE 127 H -0.33 0.23 0.19 -0.55 8.34 7.88 3i12B1 PHE 127 HA -0.09 0.08 0.79 -0.75 4.62 4.65 3i12B1 PHE 127 HB2 -0.05 0.00 0.07 -0.04 3.15 3.13 3i12B1 PHE 127 HB3 -0.03 0.11 -0.31 -0.04 3.06 2.79 3i12B1 PHE 127 HD2 -0.03 0.34 -0.29 -0.04 7.28 7.26 3i12B1 PHE 127 HE2 -0.01 0.13 -0.22 -0.04 7.38 7.24 3i12B1 PHE 127 HZ -0.01 -0.21 -0.06 -0.04 7.32 7.01 3i12B1 VAL 128 H -0.05 0.59 0.33 -0.55 8.24 8.56 3i12B1 VAL 128 HA -0.20 0.06 0.88 -0.75 4.13 4.12 3i12B1 VAL 128 HB -0.39 0.03 0.05 -0.04 2.12 1.77 3i12B1 VAL 128 HG13 -0.56 0.01 0.03 -0.04 0.97 0.41 3i12B1 VAL 128 HG23 -0.80 -0.02 -0.11 -0.04 0.95 -0.02 3i12B1 GLY 129 H -0.14 0.02 0.16 -0.55 8.43 7.93 3i12B1 GLY 129 HA2 -0.06 0.03 0.46 -0.51 4.01 3.92 3i12B1 GLY 129 HA3 -0.03 0.16 0.67 -0.51 4.01 4.29 3i12B1 SER 130 H 0.01 0.13 0.26 -0.55 8.46 8.31 3i12B1 SER 130 HA -0.03 0.02 0.44 -0.75 4.49 4.17 3i12B1 SER 130 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 3i12B1 SER 130 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.83 3i12B1 ASP 131 H 0.02 0.10 0.13 -0.55 8.40 8.11 3i12B1 ASP 131 HA 0.39 0.23 0.33 -0.75 4.63 4.83 3i12B1 ASP 131 HB2 0.01 0.12 0.11 -0.04 2.71 2.91 3i12B1 ASP 131 HB3 0.05 -0.11 0.10 -0.04 2.70 2.70 3i12B1 VAL 132 H 0.10 0.21 0.11 -0.55 8.24 8.10 3i12B1 VAL 132 HA 0.03 0.03 0.18 -0.75 4.13 3.62 3i12B1 VAL 132 HB 0.04 -0.02 0.17 -0.04 2.12 2.26 3i12B1 VAL 132 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 3i12B1 VAL 132 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 3i12B1 LEU 133 H 0.02 0.11 0.00 -0.55 8.37 7.96 3i12B1 LEU 133 HA 0.01 0.08 0.28 -0.75 4.35 3.96 3i12B1 LEU 133 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 3i12B1 LEU 133 HB3 0.00 -0.02 0.08 -0.04 1.64 1.66 3i12B1 LEU 133 HG -0.00 0.08 -0.29 -0.04 1.64 1.39 3i12B1 LEU 133 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3i12B1 LEU 133 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 3i12B1 SER 134 H -0.00 0.05 -0.18 -0.55 8.46 7.78 3i12B1 SER 134 HA -0.02 0.18 0.48 -0.75 4.49 4.37 3i12B1 SER 134 HB2 -0.05 0.16 -0.04 -0.04 3.95 3.97 3i12B1 SER 134 HB3 -0.03 -0.19 -0.03 -0.04 3.93 3.63 3i12B1 SER 135 H 0.01 0.57 -0.33 -0.55 8.46 8.16 3i12B1 SER 135 HA -0.00 -0.01 0.41 -0.75 4.49 4.14 3i12B1 SER 135 HB2 0.01 0.01 -0.09 -0.04 3.95 3.84 3i12B1 SER 135 HB3 0.00 0.05 -0.19 -0.04 3.93 3.75 3i12B1 ALA 136 H 0.01 0.52 -0.23 -0.55 8.40 8.15 3i12B1 ALA 136 HA 0.01 0.04 0.35 -0.75 4.34 3.97 3i12B1 ALA 136 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 3i12B1 ALA 137 H -0.00 0.69 -0.12 -0.55 8.40 8.43 3i12B1 ALA 137 HA 0.00 -0.05 0.42 -0.75 4.34 3.96 3i12B1 ALA 137 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 3i12B1 CYS 138 H -0.01 0.65 -0.11 -0.55 8.50 8.48 3i12B1 CYS 138 HA -0.02 0.02 0.54 -0.75 4.58 4.36 3i12B1 CYS 138 HB2 -0.01 0.05 0.11 -0.04 2.97 3.07 3i12B1 CYS 138 HB3 -0.01 0.11 0.08 -0.04 2.97 3.11 3i12B1 MET 139 H -0.00 0.39 -0.38 -0.55 8.47 7.93 3i12B1 MET 139 HA -0.01 -0.01 0.59 -0.75 4.52 4.34 3i12B1 MET 139 HB2 0.00 0.25 0.10 -0.04 2.15 2.46 3i12B1 MET 139 HB3 0.00 0.12 0.09 -0.04 2.03 2.20 3i12B1 MET 139 HG2 0.01 -0.06 -0.20 -0.04 2.63 2.34 3i12B1 MET 139 HG3 0.00 -0.08 -0.05 -0.04 2.56 2.40 3i12B1 MET 139 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 3i12B1 ASP 140 H -0.01 0.36 -0.28 -0.55 8.40 7.93 3i12B1 ASP 140 HA -0.01 0.13 0.75 -0.75 4.63 4.74 3i12B1 ASP 140 HB2 0.01 0.06 0.07 -0.04 2.71 2.81 3i12B1 ASP 140 HB3 0.00 0.06 0.25 -0.04 2.70 2.98 3i12B1 LYS 141 H -0.04 0.72 0.23 -0.55 8.42 8.79 3i12B1 LYS 141 HA -0.07 0.11 0.33 -0.75 4.32 3.94 3i12B1 LYS 141 HB2 -0.07 -0.06 0.17 -0.04 1.87 1.86 3i12B1 LYS 141 HB3 -0.12 -0.00 0.01 -0.04 1.79 1.64 3i12B1 LYS 141 HG2 -0.07 0.00 0.08 -0.04 1.46 1.43 3i12B1 LYS 141 HG3 -0.05 0.12 0.11 -0.04 1.46 1.61 3i12B1 LYS 141 HD2 -0.05 0.19 0.06 -0.04 1.69 1.85 3i12B1 LYS 141 HD3 -0.06 -0.06 -0.02 -0.04 1.68 1.50 3i12B1 LYS 141 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 3i12B1 LYS 141 HE3 -0.04 0.03 0.04 -0.04 2.99 2.98 3i12B1 ASP 142 H -0.03 0.03 -0.21 -0.55 8.40 7.64 3i12B1 ASP 142 HA -0.07 0.11 0.42 -0.75 4.63 4.33 3i12B1 ASP 142 HB2 0.06 -0.01 0.00 -0.04 2.71 2.72 3i12B1 ASP 142 HB3 0.03 -0.06 0.04 -0.04 2.70 2.68 3i12B1 VAL 143 H 0.01 0.11 -0.19 -0.55 8.24 7.62 3i12B1 VAL 143 HA 0.04 0.06 0.43 -0.75 4.13 3.91 3i12B1 VAL 143 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 3i12B1 VAL 143 HG13 0.03 -0.01 0.03 -0.04 0.97 0.97 3i12B1 VAL 143 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 3i12B1 ALA 144 H -0.02 0.69 0.04 -0.55 8.40 8.56 3i12B1 ALA 144 HA -0.01 0.01 0.33 -0.75 4.34 3.91 3i12B1 ALA 144 HB3 -0.04 0.06 0.08 -0.04 1.41 1.47 3i12B1 LYS 145 H -0.10 0.54 -0.27 -0.55 8.42 8.04 3i12B1 LYS 145 HA -0.07 0.01 0.39 -0.75 4.32 3.90 3i12B1 LYS 145 HB2 -0.42 0.12 0.12 -0.04 1.87 1.65 3i12B1 LYS 145 HB3 -0.38 -0.05 -0.07 -0.04 1.79 1.25 3i12B1 LYS 145 HG2 -0.25 -0.04 0.01 -0.04 1.46 1.14 3i12B1 LYS 145 HG3 -0.20 -0.02 0.02 -0.04 1.46 1.22 3i12B1 LYS 145 HD2 -0.29 -0.03 -0.04 -0.04 1.69 1.28 3i12B1 LYS 145 HD3 -0.55 0.02 -0.15 -0.04 1.68 0.96 3i12B1 LYS 145 HE2 -0.79 -0.10 -0.14 -0.04 2.99 1.93 3i12B1 LYS 145 HE3 -1.86 -0.00 -0.09 -0.04 2.99 0.99 3i12B1 ARG 146 H 0.04 0.45 -0.17 -0.55 8.46 8.23 3i12B1 ARG 146 HA 0.15 0.03 0.53 -0.75 4.34 4.30 3i12B1 ARG 146 HB2 0.07 0.12 0.14 -0.04 1.90 2.19 3i12B1 ARG 146 HB3 0.08 -0.05 -0.01 -0.04 1.80 1.78 3i12B1 ARG 146 HG2 0.24 -0.04 0.02 -0.04 1.67 1.85 3i12B1 ARG 146 HG3 0.23 0.22 0.06 -0.04 1.67 2.14 3i12B1 ARG 146 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 3i12B1 ARG 146 HD3 0.11 -0.05 -0.02 -0.04 3.22 3.22 3i12B1 LEU 147 H 0.03 0.57 -0.15 -0.55 8.37 8.26 3i12B1 LEU 147 HA 0.03 0.02 0.59 -0.75 4.35 4.23 3i12B1 LEU 147 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 3i12B1 LEU 147 HB3 0.01 0.04 -0.07 -0.04 1.64 1.59 3i12B1 LEU 147 HG 0.02 0.03 0.01 -0.04 1.64 1.66 3i12B1 LEU 147 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.82 3i12B1 LEU 147 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3i12B1 LEU 148 H 0.01 0.63 -0.07 -0.55 8.37 8.40 3i12B1 LEU 148 HA 0.02 0.02 0.43 -0.75 4.35 4.06 3i12B1 LEU 148 HB2 0.00 0.07 0.06 -0.04 1.64 1.73 3i12B1 LEU 148 HB3 0.01 -0.06 -0.16 -0.04 1.64 1.39 3i12B1 LEU 148 HG -0.00 0.15 0.01 -0.04 1.64 1.76 3i12B1 LEU 148 HD13 -0.02 -0.03 -0.20 -0.04 0.93 0.64 3i12B1 LEU 148 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3i12B1 ARG 149 H 0.05 0.71 -0.14 -0.55 8.46 8.52 3i12B1 ARG 149 HA 0.05 0.17 0.47 -0.75 4.34 4.26 3i12B1 ARG 149 HB2 0.10 -0.02 0.09 -0.04 1.90 2.03 3i12B1 ARG 149 HB3 0.10 0.08 0.18 -0.04 1.80 2.11 3i12B1 ARG 149 HG2 0.06 0.00 -0.23 -0.04 1.67 1.45 3i12B1 ARG 149 HG3 0.06 -0.03 0.00 -0.04 1.67 1.66 3i12B1 ARG 149 HD2 0.06 -0.05 -0.02 -0.04 3.22 3.17 3i12B1 ARG 149 HD3 0.16 0.00 -0.02 -0.04 3.22 3.32 3i12B1 ASP 150 H 0.04 0.50 -0.23 -0.55 8.40 8.16 3i12B1 ASP 150 HA 0.03 -0.03 0.47 -0.75 4.63 4.35 3i12B1 ASP 150 HB2 0.03 -0.02 0.16 -0.04 2.71 2.84 3i12B1 ASP 150 HB3 0.03 0.12 0.20 -0.04 2.70 3.02 3i12B1 ALA 151 H 0.03 0.45 -0.30 -0.55 8.40 8.03 3i12B1 ALA 151 HA 0.02 0.02 0.43 -0.75 4.34 4.06 3i12B1 ALA 151 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 3i12B1 GLY 152 H 0.03 0.54 -0.55 -0.55 8.43 7.89 3i12B1 GLY 152 HA2 0.02 0.00 0.30 -0.51 4.01 3.83 3i12B1 GLY 152 HA3 0.02 0.01 0.60 -0.51 4.01 4.13 3i12B1 LEU 153 H 0.02 0.45 -0.08 -0.55 8.37 8.22 3i12B1 LEU 153 HA 0.02 0.08 0.65 -0.75 4.35 4.35 3i12B1 LEU 153 HB2 0.02 0.03 -0.05 -0.04 1.64 1.59 3i12B1 LEU 153 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 3i12B1 LEU 153 HG 0.02 0.07 -0.31 -0.04 1.64 1.38 3i12B1 LEU 153 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 3i12B1 LEU 153 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3i12B1 ASN 154 H 0.02 0.13 0.17 -0.55 8.53 8.31 3i12B1 ASN 154 HA 0.03 0.12 0.58 -0.75 4.76 4.73 3i12B1 ASN 154 HB2 0.03 0.18 0.31 -0.04 2.88 3.35 3i12B1 ASN 154 HB3 0.04 -0.02 -0.02 -0.04 2.79 2.75 3i12B1 ASN 154 HD21 0.02 -0.04 0.05 -0.04 7.03 7.01 3i12B1 ASN 154 HD22 0.02 0.22 0.09 -0.04 7.74 8.04 3i12B1 ILE 155 H 0.05 0.24 0.17 -0.55 8.25 8.16 3i12B1 ILE 155 HA 0.03 0.21 0.75 -0.75 4.18 4.42 3i12B1 ILE 155 HB -0.03 0.02 0.08 -0.04 1.89 1.92 3i12B1 ILE 155 HG12 0.07 0.04 -0.08 -0.04 1.49 1.48 3i12B1 ILE 155 HG13 0.10 -0.07 -0.12 -0.04 1.21 1.08 3i12B1 ILE 155 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.67 3i12B1 ILE 155 HD13 0.15 0.04 -0.15 -0.04 0.88 0.88 3i12B1 ALA 156 H 0.03 0.19 0.07 -0.55 8.40 8.15 3i12B1 ALA 156 HA 0.05 0.07 0.52 -0.75 4.34 4.22 3i12B1 ALA 156 HB3 0.03 0.01 0.05 -0.04 1.41 1.47 3i12B1 PRO 157 HA 0.18 0.02 0.50 -0.51 4.44 4.62 3i12B1 PRO 157 HB2 0.05 0.00 0.07 -0.04 2.28 2.36 3i12B1 PRO 157 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 3i12B1 PRO 157 HG2 0.03 0.04 0.11 -0.04 2.03 2.17 3i12B1 PRO 157 HG3 0.04 0.04 0.13 -0.04 2.03 2.20 3i12B1 PRO 157 HD2 0.04 0.06 0.22 -0.04 3.68 3.95 3i12B1 PRO 157 HD3 0.05 0.23 0.30 -0.04 3.65 4.19 3i12B1 PHE 158 H -0.00 0.19 0.24 -0.55 8.34 8.22 3i12B1 PHE 158 HA -0.01 0.19 0.95 -0.75 4.62 4.99 3i12B1 PHE 158 HB2 -0.01 0.03 0.00 -0.04 3.15 3.13 3i12B1 PHE 158 HB3 0.01 0.14 -0.36 -0.04 3.06 2.80 3i12B1 PHE 158 HD2 -0.00 0.06 -0.21 -0.04 7.28 7.08 3i12B1 PHE 158 HE2 0.00 -0.03 -0.12 -0.04 7.38 7.19 3i12B1 PHE 158 HZ 0.01 -0.00 -0.10 -0.04 7.32 7.19 3i12B1 ILE 159 H 0.07 0.64 0.39 -0.55 8.25 8.80 3i12B1 ILE 159 HA -0.29 0.11 0.75 -0.75 4.18 3.99 3i12B1 ILE 159 HB -0.18 0.00 0.08 -0.04 1.89 1.75 3i12B1 ILE 159 HG12 -0.18 0.00 0.03 -0.04 1.49 1.31 3i12B1 ILE 159 HG13 -0.16 0.08 -0.38 -0.04 1.21 0.71 3i12B1 ILE 159 HG23 -0.60 -0.03 -0.21 -0.04 0.93 0.04 3i12B1 ILE 159 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 3i12B1 THR 160 H -0.08 0.19 0.13 -0.55 8.28 7.97 3i12B1 THR 160 HA 0.04 0.31 1.12 -0.75 4.39 5.11 3i12B1 THR 160 HB 0.13 0.03 0.06 -0.04 4.32 4.49 3i12B1 THR 160 HG23 0.30 0.00 -0.14 -0.04 1.22 1.34 3i12B1 LEU 161 H -0.01 0.80 0.33 -0.55 8.37 8.96 3i12B1 LEU 161 HA 0.11 0.08 0.80 -0.75 4.35 4.58 3i12B1 LEU 161 HB2 0.07 -0.04 0.10 -0.04 1.64 1.72 3i12B1 LEU 161 HB3 0.28 0.02 0.01 -0.04 1.64 1.91 3i12B1 LEU 161 HG -0.04 0.03 -0.09 -0.04 1.64 1.50 3i12B1 LEU 161 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 3i12B1 LEU 161 HD23 -0.17 0.01 -0.17 -0.04 0.89 0.53 3i12B1 THR 162 H 0.20 0.08 0.18 -0.55 8.28 8.18 3i12B1 THR 162 HA 0.32 0.41 0.90 -0.75 4.39 5.28 3i12B1 THR 162 HB 0.14 0.06 0.24 -0.04 4.32 4.71 3i12B1 THR 162 HG23 0.12 0.05 -0.11 -0.04 1.22 1.24 3i12B1 ARG 163 H 0.14 0.29 0.23 -0.55 8.46 8.57 3i12B1 ARG 163 HA -0.35 0.11 0.34 -0.75 4.34 3.70 3i12B1 ARG 163 HB2 -0.04 0.00 0.10 -0.04 1.90 1.93 3i12B1 ARG 163 HB3 -0.16 0.05 0.14 -0.04 1.80 1.79 3i12B1 ARG 163 HG2 0.14 0.05 0.15 -0.04 1.67 1.97 3i12B1 ARG 163 HG3 0.07 -0.02 0.20 -0.04 1.67 1.88 3i12B1 ARG 163 HD2 0.28 -0.00 0.11 -0.04 3.22 3.56 3i12B1 ARG 163 HD3 0.01 -0.02 0.07 -0.04 3.22 3.24 3i12B1 THR 164 H 0.05 0.02 -0.22 -0.55 8.28 7.59 3i12B1 THR 164 HA 0.03 0.18 0.48 -0.75 4.39 4.33 3i12B1 THR 164 HB 0.03 0.05 0.08 -0.04 4.32 4.44 3i12B1 THR 164 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 3i12B1 ASN 165 H 0.10 0.08 -0.13 -0.55 8.53 8.04 3i12B1 ASN 165 HA 0.08 0.27 1.00 -0.75 4.76 5.35 3i12B1 ASN 165 HB2 0.21 0.02 0.18 -0.04 2.88 3.25 3i12B1 ASN 165 HB3 0.12 0.02 0.01 -0.04 2.79 2.91 3i12B1 ASN 165 HD21 0.17 0.23 0.12 -0.04 7.03 7.50 3i12B1 ASN 165 HD22 0.17 0.02 0.05 -0.04 7.74 7.95 3i12B1 ARG 166 H 0.01 0.35 -0.21 -0.55 8.46 8.05 3i12B1 ARG 166 HA 0.17 -0.01 0.13 -0.75 4.34 3.88 3i12B1 ARG 166 HB2 -0.01 -0.02 0.02 -0.04 1.90 1.85 3i12B1 ARG 166 HB3 -0.03 0.15 0.02 -0.04 1.80 1.90 3i12B1 ARG 166 HG2 -0.41 0.08 -0.02 -0.04 1.67 1.28 3i12B1 ARG 166 HG3 -1.21 -0.01 -0.31 -0.04 1.67 0.10 3i12B1 ARG 166 HD2 -0.90 -0.01 -0.08 -0.04 3.22 2.19 3i12B1 ARG 166 HD3 -0.39 0.02 -0.02 -0.04 3.22 2.78 3i12B1 HIS 167 H 0.03 0.08 -0.44 -0.55 8.41 7.54 3i12B1 HIS 167 HA 0.12 0.20 0.75 -0.75 4.63 4.95 3i12B1 HIS 167 HB2 0.03 0.02 -0.01 -0.04 3.26 3.26 3i12B1 HIS 167 HB3 0.04 -0.01 0.05 -0.04 3.20 3.24 3i12B1 HIS 167 HD2 0.06 -0.01 -0.04 -0.04 6.97 6.93 3i12B1 HIS 167 HE1 -0.06 0.03 -0.03 -0.04 7.75 7.65 3i12B1 ALA 168 H 0.09 0.23 -0.16 -0.55 8.40 8.02 3i12B1 ALA 168 HA -0.08 0.00 0.44 -0.75 4.34 3.95 3i12B1 ALA 168 HB3 -0.40 0.00 0.13 -0.04 1.41 1.11 3i12B1 PHE 169 H 0.40 0.21 -0.31 -0.55 8.34 8.09 3i12B1 PHE 169 HA 0.04 0.05 0.34 -0.75 4.62 4.30 3i12B1 PHE 169 HB2 0.11 0.03 -0.04 -0.04 3.15 3.21 3i12B1 PHE 169 HB3 0.03 -0.06 -0.05 -0.04 3.06 2.94 3i12B1 PHE 169 HD2 0.04 0.04 -0.06 -0.04 7.28 7.26 3i12B1 PHE 169 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 3i12B1 PHE 169 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 3i12B1 SER 170 H 0.11 0.09 0.20 -0.55 8.46 8.30 3i12B1 SER 170 HA 0.19 0.25 0.77 -0.75 4.49 4.94 3i12B1 SER 170 HB2 0.11 -0.08 0.15 -0.04 3.95 4.09 3i12B1 SER 170 HB3 0.08 0.20 0.12 -0.04 3.93 4.30 3i12B1 PHE 171 H 0.23 0.20 0.12 -0.55 8.34 8.35 3i12B1 PHE 171 HA -0.59 0.15 0.41 -0.75 4.62 3.83 3i12B1 PHE 171 HB2 -0.05 0.06 0.12 -0.04 3.15 3.23 3i12B1 PHE 171 HB3 -0.03 -0.05 0.11 -0.04 3.06 3.05 3i12B1 PHE 171 HD2 -0.26 0.02 -0.15 -0.04 7.28 6.86 3i12B1 PHE 171 HE2 -0.05 0.07 -0.20 -0.04 7.38 7.15 3i12B1 PHE 171 HZ -0.04 0.16 -0.30 -0.04 7.32 7.10 3i12B1 ALA 172 H 0.09 0.07 -0.20 -0.55 8.40 7.82 3i12B1 ALA 172 HA -0.19 0.10 0.27 -0.75 4.34 3.76 3i12B1 ALA 172 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3i12B1 GLU 173 H -0.02 0.02 -0.33 -0.55 8.60 7.72 3i12B1 GLU 173 HA -0.02 0.12 0.45 -0.75 4.29 4.08 3i12B1 GLU 173 HB2 0.04 -0.13 0.16 -0.04 2.09 2.11 3i12B1 GLU 173 HB3 0.12 0.04 0.09 -0.04 1.99 2.19 3i12B1 GLU 173 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 3i12B1 GLU 173 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 3i12B1 VAL 174 H -0.05 0.50 -0.04 -0.55 8.24 8.09 3i12B1 VAL 174 HA -0.06 0.04 0.36 -0.75 4.13 3.72 3i12B1 VAL 174 HB -0.44 0.09 0.05 -0.04 2.12 1.78 3i12B1 VAL 174 HG13 -0.16 0.01 -0.23 -0.04 0.97 0.55 3i12B1 VAL 174 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.77 3i12B1 GLU 175 H -0.39 0.39 -0.43 -0.55 8.60 7.63 3i12B1 GLU 175 HA -0.28 0.19 0.14 -0.75 4.29 3.59 3i12B1 GLU 175 HB2 -0.97 0.07 -0.02 -0.04 2.09 1.13 3i12B1 GLU 175 HB3 -0.37 0.04 -0.01 -0.04 1.99 1.62 3i12B1 GLU 175 HG2 -0.19 -0.02 -0.18 -0.04 2.34 1.90 3i12B1 GLU 175 HG3 -0.39 -0.01 -0.19 -0.04 2.34 1.72 3i12B1 SER 176 H -0.14 0.38 -0.20 -0.55 8.46 7.96 3i12B1 SER 176 HA -0.07 0.01 0.45 -0.75 4.49 4.13 3i12B1 SER 176 HB2 -0.03 -0.04 0.04 -0.04 3.95 3.87 3i12B1 SER 176 HB3 -0.05 -0.04 0.13 -0.04 3.93 3.93 3i12B1 ARG 177 H -0.07 0.34 -0.36 -0.55 8.46 7.82 3i12B1 ARG 177 HA -0.02 0.05 0.50 -0.75 4.34 4.11 3i12B1 ARG 177 HB2 -0.04 0.12 0.14 -0.04 1.90 2.09 3i12B1 ARG 177 HB3 -0.02 -0.04 -0.06 -0.04 1.80 1.64 3i12B1 ARG 177 HG2 0.00 -0.04 -0.04 -0.04 1.67 1.55 3i12B1 ARG 177 HG3 0.03 0.01 -0.06 -0.04 1.67 1.61 3i12B1 ARG 177 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 3i12B1 ARG 177 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 3i12B1 LEU 178 H -0.08 0.31 -0.07 -0.55 8.37 7.98 3i12B1 LEU 178 HA -0.02 0.14 0.67 -0.75 4.35 4.39 3i12B1 LEU 178 HB2 -0.05 0.06 -0.14 -0.04 1.64 1.47 3i12B1 LEU 178 HB3 0.00 -0.07 -0.10 -0.04 1.64 1.44 3i12B1 LEU 178 HG -0.04 -0.00 -0.19 -0.04 1.64 1.36 3i12B1 LEU 178 HD13 0.00 -0.05 -0.22 -0.04 0.93 0.62 3i12B1 LEU 178 HD23 -0.01 0.05 -0.38 -0.04 0.89 0.51 3i12B1 GLY 179 H -0.07 0.46 0.02 -0.55 8.43 8.29 3i12B1 GLY 179 HA2 -0.05 -0.01 0.35 -0.51 4.01 3.79 3i12B1 GLY 179 HA3 -0.03 0.11 0.61 -0.51 4.01 4.20 3i12B1 LEU 180 H -0.02 0.20 0.22 -0.55 8.37 8.22 3i12B1 LEU 180 HA -0.00 0.11 0.49 -0.75 4.35 4.19 3i12B1 LEU 180 HB2 0.01 -0.02 0.05 -0.04 1.64 1.64 3i12B1 LEU 180 HB3 0.04 -0.03 0.14 -0.04 1.64 1.75 3i12B1 LEU 180 HG -0.06 -0.03 -0.37 -0.04 1.64 1.14 3i12B1 LEU 180 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 3i12B1 LEU 180 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 3i12B1 PRO 181 HA 0.01 0.09 0.50 -0.51 4.44 4.53 3i12B1 PRO 181 HB2 -0.13 0.04 -0.01 -0.04 2.28 2.14 3i12B1 PRO 181 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.94 3i12B1 PRO 181 HG2 0.11 0.01 -0.02 -0.04 2.03 2.09 3i12B1 PRO 181 HG3 0.03 -0.00 0.04 -0.04 2.03 2.05 3i12B1 PRO 181 HD2 0.04 0.14 0.31 -0.04 3.68 4.13 3i12B1 PRO 181 HD3 0.02 0.06 0.22 -0.04 3.65 3.91 3i12B1 LEU 182 H -0.04 0.52 0.37 -0.55 8.37 8.67 3i12B1 LEU 182 HA 0.10 0.35 0.93 -0.75 4.35 4.98 3i12B1 LEU 182 HB2 0.08 -0.15 0.00 -0.04 1.64 1.54 3i12B1 LEU 182 HB3 0.10 0.04 -0.08 -0.04 1.64 1.66 3i12B1 LEU 182 HG 0.00 -0.05 -0.22 -0.04 1.64 1.33 3i12B1 LEU 182 HD13 -0.04 -0.05 -0.18 -0.04 0.93 0.62 3i12B1 LEU 182 HD23 -0.00 0.04 -0.31 -0.04 0.89 0.58 3i12B1 PHE 183 H 0.28 0.68 0.24 -0.55 8.34 8.99 3i12B1 PHE 183 HA 0.03 0.25 1.01 -0.75 4.62 5.16 3i12B1 PHE 183 HB2 0.02 0.02 0.01 -0.04 3.15 3.17 3i12B1 PHE 183 HB3 0.02 0.01 -0.05 -0.04 3.06 3.00 3i12B1 PHE 183 HD2 0.01 0.02 -0.27 -0.04 7.28 7.00 3i12B1 PHE 183 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 3i12B1 PHE 183 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 3i12B1 VAL 184 H 0.04 0.64 0.31 -0.55 8.24 8.68 3i12B1 VAL 184 HA 0.05 0.29 0.96 -0.75 4.13 4.68 3i12B1 VAL 184 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 3i12B1 VAL 184 HG13 -0.07 -0.01 -0.28 -0.04 0.97 0.58 3i12B1 VAL 184 HG23 0.08 -0.02 -0.17 -0.04 0.95 0.80 3i12B1 LYS 185 H -0.01 0.71 0.28 -0.55 8.42 8.85 3i12B1 LYS 185 HA -0.03 0.19 0.68 -0.75 4.32 4.41 3i12B1 LYS 185 HB2 -0.03 0.01 -0.13 -0.04 1.87 1.68 3i12B1 LYS 185 HB3 -0.03 -0.03 -0.03 -0.04 1.79 1.66 3i12B1 LYS 185 HG2 0.08 -0.01 -0.45 -0.04 1.46 1.03 3i12B1 LYS 185 HG3 0.05 0.09 -0.30 -0.04 1.46 1.25 3i12B1 LYS 185 HD2 -0.01 0.02 -0.12 -0.04 1.69 1.53 3i12B1 LYS 185 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.51 3i12B1 LYS 185 HE2 0.06 -0.05 -0.14 -0.04 2.99 2.82 3i12B1 LYS 185 HE3 0.09 0.00 -0.18 -0.04 2.99 2.86 3i12B1 PRO 186 HA -0.13 0.12 0.73 -0.51 4.44 4.66 3i12B1 PRO 186 HB2 -0.04 0.04 -0.21 -0.04 2.28 2.03 3i12B1 PRO 186 HB3 0.00 0.15 0.12 -0.04 2.02 2.24 3i12B1 PRO 186 HG2 -0.19 -0.08 0.02 -0.04 2.03 1.74 3i12B1 PRO 186 HG3 -0.06 0.13 0.16 -0.04 2.03 2.22 3i12B1 PRO 186 HD2 -0.09 0.04 0.02 -0.04 3.68 3.61 3i12B1 PRO 186 HD3 -0.09 0.33 -0.06 -0.04 3.65 3.79 3i12B1 ALA 187 H -0.08 0.69 0.31 -0.55 8.40 8.77 3i12B1 ALA 187 HA -0.04 0.05 0.45 -0.75 4.34 4.04 3i12B1 ALA 187 HB3 -0.01 -0.06 0.04 -0.04 1.41 1.33 3i12B1 ASN 188 H -0.02 0.13 -0.13 -0.55 8.53 7.97 3i12B1 ASN 188 HA -0.02 0.43 1.05 -0.75 4.76 5.47 3i12B1 ASN 188 HB2 0.00 -0.05 0.20 -0.04 2.88 2.99 3i12B1 ASN 188 HB3 0.01 -0.01 -0.00 -0.04 2.79 2.74 3i12B1 ASN 188 HD21 0.02 0.01 -0.04 -0.04 7.03 6.99 3i12B1 ASN 188 HD22 0.01 -0.11 0.02 -0.04 7.74 7.62 3i12B1 GLN 189 H -0.02 0.42 0.17 -0.55 8.47 8.49 3i12B1 GLN 189 HA -0.01 -0.04 0.36 -0.75 4.36 3.91 3i12B1 GLN 189 HB2 -0.08 0.04 -0.32 -0.04 2.15 1.75 3i12B1 GLN 189 HB3 -0.13 -0.01 -0.04 -0.04 2.02 1.80 3i12B1 GLN 189 HG2 0.02 0.35 0.31 -0.04 2.40 3.05 3i12B1 GLN 189 HG3 -0.26 -0.03 0.09 -0.04 2.39 2.14 3i12B1 GLN 189 HE21 0.09 -0.16 0.15 -0.04 6.97 7.00 3i12B1 GLN 189 HE22 0.16 0.23 0.17 -0.04 7.69 8.20 3i12B1 GLY 190 H -0.03 0.05 0.16 -0.55 8.43 8.07 3i12B1 GLY 190 HA2 -0.02 0.25 0.80 -0.51 4.01 4.53 3i12B1 GLY 190 HA3 -0.01 -0.06 0.36 -0.51 4.01 3.79 3i12B1 SER 191 H -0.03 0.10 0.13 -0.55 8.46 8.11 3i12B1 SER 191 HA -0.04 0.05 0.30 -0.75 4.49 4.04 3i12B1 SER 191 HB2 -0.04 0.09 0.12 -0.04 3.95 4.08 3i12B1 SER 191 HB3 -0.05 0.02 0.12 -0.04 3.93 3.99 3i12B1 SER 192 H -0.05 0.15 -0.06 -0.55 8.46 7.95 3i12B1 SER 192 HA -0.03 0.01 0.29 -0.75 4.49 4.00 3i12B1 SER 192 HB2 -0.03 0.30 -0.29 -0.04 3.95 3.89 3i12B1 SER 192 HB3 -0.02 0.04 0.14 -0.04 3.93 4.04 3i12B1 VAL 193 H -0.11 0.48 -0.28 -0.55 8.24 7.78 3i12B1 VAL 193 HA -0.16 0.05 0.19 -0.75 4.13 3.45 3i12B1 VAL 193 HB -0.28 -0.04 0.13 -0.04 2.12 1.89 3i12B1 VAL 193 HG13 -0.69 0.00 -0.10 -0.04 0.97 0.14 3i12B1 VAL 193 HG23 -0.09 -0.00 -0.05 -0.04 0.95 0.77 3i12B1 GLY 194 H -0.32 0.05 -0.12 -0.55 8.43 7.50 3i12B1 GLY 194 HA2 -0.22 0.27 0.98 -0.51 4.01 4.53 3i12B1 GLY 194 HA3 -0.38 -0.03 0.34 -0.51 4.01 3.42 3i12B1 VAL 195 H -0.08 0.45 -0.23 -0.55 8.24 7.82 3i12B1 VAL 195 HA -0.00 0.35 0.76 -0.75 4.13 4.48 3i12B1 VAL 195 HB 0.01 0.06 0.08 -0.04 2.12 2.23 3i12B1 VAL 195 HG13 0.13 -0.01 -0.13 -0.04 0.97 0.93 3i12B1 VAL 195 HG23 -0.04 -0.06 -0.14 -0.04 0.95 0.68 3i12B1 SER 196 H 0.02 0.59 0.40 -0.55 8.46 8.93 3i12B1 SER 196 HA -0.01 0.14 0.76 -0.75 4.49 4.62 3i12B1 SER 196 HB2 -0.03 -0.09 -0.08 -0.04 3.95 3.71 3i12B1 SER 196 HB3 -0.03 0.01 0.08 -0.04 3.93 3.95 3i12B1 LYS 197 H -0.11 0.16 0.16 -0.55 8.42 8.08 3i12B1 LYS 197 HA -0.75 0.30 0.95 -0.75 4.32 4.07 3i12B1 LYS 197 HB2 -0.41 0.02 0.08 -0.04 1.87 1.51 3i12B1 LYS 197 HB3 -0.18 -0.04 0.14 -0.04 1.79 1.66 3i12B1 LYS 197 HG2 -0.23 -0.09 -0.23 -0.04 1.46 0.87 3i12B1 LYS 197 HG3 -0.74 0.10 0.01 -0.04 1.46 0.79 3i12B1 LYS 197 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 3i12B1 LYS 197 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 3i12B1 LYS 197 HE2 -0.04 -0.04 -0.06 -0.04 2.99 2.80 3i12B1 LYS 197 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 3i12B1 VAL 198 H -0.27 0.74 0.33 -0.55 8.24 8.49 3i12B1 VAL 198 HA -0.03 0.11 0.98 -0.75 4.13 4.43 3i12B1 VAL 198 HB 0.08 0.06 0.00 -0.04 2.12 2.23 3i12B1 VAL 198 HG13 0.25 -0.05 -0.25 -0.04 0.97 0.88 3i12B1 VAL 198 HG23 0.04 0.03 -0.40 -0.04 0.95 0.58 3i12B1 ALA 199 H -0.00 0.07 0.20 -0.55 8.40 8.12 3i12B1 ALA 199 HA 0.07 0.22 0.99 -0.75 4.34 4.88 3i12B1 ALA 199 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 3i12B1 ASN 200 H -0.04 0.09 0.17 -0.55 8.53 8.21 3i12B1 ASN 200 HA -0.22 0.26 0.57 -0.75 4.76 4.63 3i12B1 ASN 200 HB2 -0.19 -0.10 0.18 -0.04 2.88 2.73 3i12B1 ASN 200 HB3 -0.07 0.23 -0.07 -0.04 2.79 2.84 3i12B1 ASN 200 HD21 -0.04 0.06 -0.02 -0.04 7.03 6.99 3i12B1 ASN 200 HD22 -0.04 0.14 -0.10 -0.04 7.74 7.71 3i12B1 GLU 201 H -0.60 0.24 0.16 -0.55 8.60 7.84 3i12B1 GLU 201 HA -1.08 0.12 0.19 -0.75 4.29 2.77 3i12B1 GLU 201 HB2 -0.48 0.06 0.14 -0.04 2.09 1.77 3i12B1 GLU 201 HB3 -0.21 0.06 0.10 -0.04 1.99 1.90 3i12B1 GLU 201 HG2 -0.01 -0.02 0.10 -0.04 2.34 2.37 3i12B1 GLU 201 HG3 0.03 -0.08 0.08 -0.04 2.34 2.33 3i12B1 ALA 202 H -0.17 0.12 -0.01 -0.55 8.40 7.79 3i12B1 ALA 202 HA -0.03 0.12 0.39 -0.75 4.34 4.06 3i12B1 ALA 202 HB3 -0.05 0.03 0.06 -0.04 1.41 1.42 3i12B1 GLN 203 H -0.09 0.01 -0.25 -0.55 8.47 7.59 3i12B1 GLN 203 HA -0.01 0.11 0.41 -0.75 4.36 4.12 3i12B1 GLN 203 HB2 -0.03 -0.13 0.19 -0.04 2.15 2.13 3i12B1 GLN 203 HB3 -0.00 0.13 0.13 -0.04 2.02 2.24 3i12B1 GLN 203 HG2 -0.02 0.12 0.09 -0.04 2.40 2.55 3i12B1 GLN 203 HG3 -0.04 -0.06 0.05 -0.04 2.39 2.30 3i12B1 GLN 203 HE21 -0.02 0.06 0.01 -0.04 6.97 6.98 3i12B1 GLN 203 HE22 -0.02 0.04 0.02 -0.04 7.69 7.69 3i12B1 TYR 204 H 0.04 0.23 -0.49 -0.55 8.29 7.52 3i12B1 TYR 204 HA 0.05 0.05 0.17 -0.75 4.56 4.07 3i12B1 TYR 204 HB2 0.20 0.02 -0.01 -0.04 3.06 3.23 3i12B1 TYR 204 HB3 0.03 0.05 0.17 -0.04 2.98 3.19 3i12B1 TYR 204 HD2 0.16 -0.02 -0.11 -0.04 7.15 7.14 3i12B1 TYR 204 HE2 0.10 0.07 -0.14 -0.04 6.85 6.84 3i12B1 GLN 205 H 0.10 0.53 0.12 -0.55 8.47 8.67 3i12B1 GLN 205 HA -0.06 0.06 0.50 -0.75 4.36 4.11 3i12B1 GLN 205 HB2 0.04 0.04 0.17 -0.04 2.15 2.35 3i12B1 GLN 205 HB3 0.04 0.02 -0.00 -0.04 2.02 2.03 3i12B1 GLN 205 HG2 0.12 0.04 0.06 -0.04 2.40 2.57 3i12B1 GLN 205 HG3 0.19 -0.05 0.08 -0.04 2.39 2.57 3i12B1 GLN 205 HE21 0.07 -0.01 0.00 -0.04 6.97 6.98 3i12B1 GLN 205 HE22 0.12 0.03 0.02 -0.04 7.69 7.82 3i12B1 GLN 206 H -0.00 0.47 -0.20 -0.55 8.47 8.20 3i12B1 GLN 206 HA 0.01 0.03 0.44 -0.75 4.36 4.09 3i12B1 GLN 206 HB2 -0.00 0.11 0.13 -0.04 2.15 2.35 3i12B1 GLN 206 HB3 0.00 -0.01 -0.06 -0.04 2.02 1.91 3i12B1 GLN 206 HG2 -0.00 0.12 0.03 -0.04 2.40 2.51 3i12B1 GLN 206 HG3 -0.00 -0.04 -0.03 -0.04 2.39 2.28 3i12B1 GLN 206 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 3i12B1 GLN 206 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 3i12B1 ALA 207 H -0.03 0.68 0.01 -0.55 8.40 8.52 3i12B1 ALA 207 HA -0.00 0.04 0.38 -0.75 4.34 4.00 3i12B1 ALA 207 HB3 -0.03 0.00 0.04 -0.04 1.41 1.39 3i12B1 VAL 208 H -0.16 0.55 -0.25 -0.55 8.24 7.83 3i12B1 VAL 208 HA -0.08 0.00 0.31 -0.75 4.13 3.60 3i12B1 VAL 208 HB -0.21 0.07 0.13 -0.04 2.12 2.07 3i12B1 VAL 208 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.88 3i12B1 VAL 208 HG23 -0.58 0.01 -0.04 -0.04 0.95 0.30 3i12B1 ALA 209 H 0.01 0.52 -0.09 -0.55 8.40 8.30 3i12B1 ALA 209 HA 0.15 0.01 0.46 -0.75 4.34 4.21 3i12B1 ALA 209 HB3 0.05 0.01 0.09 -0.04 1.41 1.51 3i12B1 LEU 210 H 0.05 0.50 -0.32 -0.55 8.37 8.05 3i12B1 LEU 210 HA 0.08 0.01 0.44 -0.75 4.35 4.13 3i12B1 LEU 210 HB2 0.07 -0.05 0.06 -0.04 1.64 1.68 3i12B1 LEU 210 HB3 0.06 0.15 0.13 -0.04 1.64 1.94 3i12B1 LEU 210 HG 0.24 0.00 -0.28 -0.04 1.64 1.56 3i12B1 LEU 210 HD13 0.19 -0.02 0.03 -0.04 0.93 1.09 3i12B1 LEU 210 HD23 0.07 0.01 -0.09 -0.04 0.89 0.83 3i12B1 ALA 211 H 0.04 0.52 -0.08 -0.55 8.40 8.34 3i12B1 ALA 211 HA 0.14 0.03 0.45 -0.75 4.34 4.21 3i12B1 ALA 211 HB3 -0.11 0.02 -0.05 -0.04 1.41 1.22 3i12B1 PHE 212 H 0.17 0.43 -0.35 -0.55 8.34 8.04 3i12B1 PHE 212 HA 0.03 0.14 0.38 -0.75 4.62 4.42 3i12B1 PHE 212 HB2 0.01 0.14 0.12 -0.04 3.15 3.38 3i12B1 PHE 212 HB3 0.02 -0.05 0.11 -0.04 3.06 3.11 3i12B1 PHE 212 HD2 0.02 0.18 -0.02 -0.04 7.28 7.42 3i12B1 PHE 212 HE2 0.01 0.03 -0.25 -0.04 7.38 7.13 3i12B1 PHE 212 HZ 0.01 -0.12 -0.61 -0.04 7.32 6.57 3i12B1 GLU 213 H 0.09 0.44 -0.57 -0.55 8.60 8.01 3i12B1 GLU 213 HA -0.04 0.09 0.80 -0.75 4.29 4.39 3i12B1 GLU 213 HB2 -0.21 0.21 0.14 -0.04 2.09 2.19 3i12B1 GLU 213 HB3 -0.33 -0.09 0.09 -0.04 1.99 1.62 3i12B1 GLU 213 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.23 3i12B1 GLU 213 HG3 0.01 0.19 -0.00 -0.04 2.34 2.50 3i12B1 PHE 214 H 0.14 0.41 -0.03 -0.55 8.34 8.31 3i12B1 PHE 214 HA -0.03 0.14 0.97 -0.75 4.62 4.94 3i12B1 PHE 214 HB2 -0.05 0.13 0.22 -0.04 3.15 3.42 3i12B1 PHE 214 HB3 -0.04 -0.07 0.17 -0.04 3.06 3.08 3i12B1 PHE 214 HD2 -0.01 0.08 0.10 -0.04 7.28 7.41 3i12B1 PHE 214 HE2 0.00 -0.03 -0.00 -0.04 7.38 7.31 3i12B1 PHE 214 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 3i12B1 ASP 215 H 0.03 0.39 0.11 -0.55 8.40 8.38 3i12B1 ASP 215 HA -0.16 0.10 0.70 -0.75 4.63 4.52 3i12B1 ASP 215 HB2 -0.00 0.22 -0.14 -0.04 2.71 2.74 3i12B1 ASP 215 HB3 -0.07 0.08 0.13 -0.04 2.70 2.80 3i12B1 HIS 216 H -0.05 0.13 0.19 -0.55 8.41 8.13 3i12B1 HIS 216 HA 0.30 0.27 0.90 -0.75 4.63 5.35 3i12B1 HIS 216 HB2 0.09 -0.00 0.10 -0.04 3.26 3.41 3i12B1 HIS 216 HB3 0.13 -0.07 0.22 -0.04 3.20 3.45 3i12B1 HIS 216 HD2 0.06 -0.01 0.04 -0.04 6.97 7.02 3i12B1 HIS 216 HE1 0.04 0.03 -0.03 -0.04 7.75 7.75 3i12B1 LYS 217 H 0.01 0.09 -0.00 -0.55 8.42 7.97 3i12B1 LYS 217 HA 0.07 0.38 0.86 -0.75 4.32 4.88 3i12B1 LYS 217 HB2 0.03 -0.12 0.09 -0.04 1.87 1.83 3i12B1 LYS 217 HB3 0.02 0.02 -0.08 -0.04 1.79 1.71 3i12B1 LYS 217 HG2 0.09 0.06 0.01 -0.04 1.46 1.58 3i12B1 LYS 217 HG3 0.12 0.02 -0.16 -0.04 1.46 1.40 3i12B1 LYS 217 HD2 0.08 0.03 -0.04 -0.04 1.69 1.72 3i12B1 LYS 217 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 3i12B1 LYS 217 HE2 0.04 -0.08 -0.04 -0.04 2.99 2.87 3i12B1 LYS 217 HE3 0.07 0.05 -0.06 -0.04 2.99 3.01 3i12B1 VAL 218 H -0.15 0.64 0.27 -0.55 8.24 8.45 3i12B1 VAL 218 HA -0.21 0.17 1.02 -0.75 4.13 4.36 3i12B1 VAL 218 HB -0.51 -0.06 0.01 -0.04 2.12 1.52 3i12B1 VAL 218 HG13 -0.18 0.02 -0.26 -0.04 0.97 0.51 3i12B1 VAL 218 HG23 -1.08 0.01 -0.41 -0.04 0.95 -0.57 3i12B1 VAL 219 H -0.06 0.60 0.23 -0.55 8.24 8.45 3i12B1 VAL 219 HA 0.06 0.20 1.08 -0.75 4.13 4.73 3i12B1 VAL 219 HB -0.03 0.03 0.06 -0.04 2.12 2.14 3i12B1 VAL 219 HG13 0.01 0.03 -0.25 -0.04 0.97 0.72 3i12B1 VAL 219 HG23 -0.01 -0.03 -0.13 -0.04 0.95 0.74 3i12B1 VAL 220 H 0.09 0.68 0.34 -0.55 8.24 8.80 3i12B1 VAL 220 HA 0.09 0.27 1.04 -0.75 4.13 4.78 3i12B1 VAL 220 HB 0.04 -0.05 0.15 -0.04 2.12 2.21 3i12B1 VAL 220 HG13 0.17 -0.00 -0.16 -0.04 0.97 0.94 3i12B1 VAL 220 HG23 0.06 -0.01 -0.19 -0.04 0.95 0.77 3i12B1 GLU 221 H 0.14 0.65 0.32 -0.55 8.60 9.16 3i12B1 GLU 221 HA 0.15 0.29 1.15 -0.75 4.29 5.13 3i12B1 GLU 221 HB2 0.13 -0.11 -0.20 -0.04 2.09 1.87 3i12B1 GLU 221 HB3 0.08 0.11 -0.06 -0.04 1.99 2.09 3i12B1 GLU 221 HG2 0.06 -0.01 -0.31 -0.04 2.34 2.04 3i12B1 GLU 221 HG3 0.09 0.02 -0.17 -0.04 2.34 2.23 3i12B1 GLN 222 H 0.09 0.57 0.19 -0.55 8.47 8.77 3i12B1 GLN 222 HA 0.06 0.11 0.51 -0.75 4.36 4.29 3i12B1 GLN 222 HB2 0.03 0.05 0.15 -0.04 2.15 2.33 3i12B1 GLN 222 HB3 0.04 -0.06 0.18 -0.04 2.02 2.13 3i12B1 GLN 222 HG2 -0.00 0.04 -0.27 -0.04 2.40 2.13 3i12B1 GLN 222 HG3 0.01 0.13 0.08 -0.04 2.39 2.57 3i12B1 GLN 222 HE21 0.00 -0.06 0.02 -0.04 6.97 6.88 3i12B1 GLN 222 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.55 3i12B1 GLY 223 H 0.11 0.52 0.23 -0.55 8.43 8.75 3i12B1 GLY 223 HA2 0.09 -0.04 0.51 -0.51 4.01 4.06 3i12B1 GLY 223 HA3 0.23 0.01 0.20 -0.51 4.01 3.95 3i12B1 ILE 224 H -0.45 0.10 0.10 -0.55 8.25 7.45 3i12B1 ILE 224 HA -0.18 0.14 0.66 -0.75 4.18 4.04 3i12B1 ILE 224 HB -1.26 -0.04 0.00 -0.04 1.89 0.55 3i12B1 ILE 224 HG12 -0.22 0.16 -0.13 -0.04 1.49 1.25 3i12B1 ILE 224 HG13 -0.11 -0.04 -0.13 -0.04 1.21 0.90 3i12B1 ILE 224 HG23 -0.19 -0.01 -0.23 -0.04 0.93 0.46 3i12B1 ILE 224 HD13 -0.05 0.02 -0.13 -0.04 0.88 0.67 3i12B1 LYS 225 H -0.12 0.17 0.08 -0.55 8.42 8.00 3i12B1 LYS 225 HA -0.10 0.15 0.84 -0.75 4.32 4.46 3i12B1 LYS 225 HB2 -0.04 -0.05 0.18 -0.04 1.87 1.92 3i12B1 LYS 225 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.71 3i12B1 LYS 225 HG2 -0.04 0.07 -0.11 -0.04 1.46 1.34 3i12B1 LYS 225 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 3i12B1 LYS 225 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 3i12B1 LYS 225 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 3i12B1 LYS 225 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 3i12B1 LYS 225 HE3 0.01 0.03 -0.10 -0.04 2.99 2.89 3i12B1 GLY 226 H -0.05 0.31 0.11 -0.55 8.43 8.25 3i12B1 GLY 226 HA2 0.01 -0.02 0.36 -0.51 4.01 3.86 3i12B1 GLY 226 HA3 0.05 0.07 0.20 -0.51 4.01 3.81 3i12B1 ARG 227 H 0.05 0.49 0.27 -0.55 8.46 8.72 3i12B1 ARG 227 HA 0.05 0.10 0.78 -0.75 4.34 4.51 3i12B1 ARG 227 HB2 0.02 -0.01 0.14 -0.04 1.90 2.01 3i12B1 ARG 227 HB3 0.01 0.03 0.04 -0.04 1.80 1.84 3i12B1 ARG 227 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 3i12B1 ARG 227 HG3 0.02 -0.05 0.04 -0.04 1.67 1.63 3i12B1 ARG 227 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 3i12B1 ARG 227 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 3i12B1 GLU 228 H 0.03 0.24 0.26 -0.55 8.60 8.58 3i12B1 GLU 228 HA -0.05 0.33 1.03 -0.75 4.29 4.84 3i12B1 GLU 228 HB2 -0.01 0.04 0.31 -0.04 2.09 2.38 3i12B1 GLU 228 HB3 -0.09 -0.01 0.03 -0.04 1.99 1.88 3i12B1 GLU 228 HG2 0.17 0.05 -0.08 -0.04 2.34 2.44 3i12B1 GLU 228 HG3 0.10 0.02 0.05 -0.04 2.34 2.47 3i12B1 ILE 229 H -0.10 0.61 0.31 -0.55 8.25 8.51 3i12B1 ILE 229 HA -0.06 0.29 1.01 -0.75 4.18 4.67 3i12B1 ILE 229 HB -0.06 -0.04 -0.04 -0.04 1.89 1.70 3i12B1 ILE 229 HG12 -0.03 -0.03 -0.36 -0.04 1.49 1.03 3i12B1 ILE 229 HG13 -0.03 -0.01 -0.17 -0.04 1.21 0.96 3i12B1 ILE 229 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.75 3i12B1 ILE 229 HD13 -0.03 0.01 -0.24 -0.04 0.88 0.58 3i12B1 GLU 230 H -0.08 0.65 0.40 -0.55 8.60 9.03 3i12B1 GLU 230 HA -0.08 0.36 1.15 -0.75 4.29 4.96 3i12B1 GLU 230 HB2 -0.08 -0.05 -0.02 -0.04 2.09 1.90 3i12B1 GLU 230 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.86 3i12B1 GLU 230 HG2 -0.09 0.07 -0.20 -0.04 2.34 2.08 3i12B1 GLU 230 HG3 -0.08 -0.01 -0.36 -0.04 2.34 1.85 3i12B1 CYS 231 H -0.07 0.54 0.31 -0.55 8.50 8.74 3i12B1 CYS 231 HA -0.19 0.19 0.76 -0.75 4.58 4.58 3i12B1 CYS 231 HB2 -0.09 -0.02 -0.25 -0.04 2.97 2.56 3i12B1 CYS 231 HB3 -0.06 -0.03 0.02 -0.04 2.97 2.85 3i12B1 ALA 232 H -0.40 0.26 0.13 -0.55 8.40 7.83 3i12B1 ALA 232 HA 0.03 0.17 0.97 -0.75 4.34 4.76 3i12B1 ALA 232 HB3 -1.00 -0.00 0.05 -0.04 1.41 0.41 3i12B1 VAL 233 H 0.33 0.80 0.43 -0.55 8.24 9.25 3i12B1 VAL 233 HA 0.13 0.33 1.12 -0.75 4.13 4.96 3i12B1 VAL 233 HB -0.15 -0.07 -0.03 -0.04 2.12 1.83 3i12B1 VAL 233 HG13 -0.66 0.02 -0.31 -0.04 0.97 -0.02 3i12B1 VAL 233 HG23 -0.03 0.01 -0.33 -0.04 0.95 0.57 3i12B1 LEU 234 H 0.18 0.69 0.30 -0.55 8.37 8.99 3i12B1 LEU 234 HA 0.18 0.27 1.01 -0.75 4.35 5.06 3i12B1 LEU 234 HB2 0.11 -0.03 -0.14 -0.04 1.64 1.55 3i12B1 LEU 234 HB3 -0.16 -0.00 0.07 -0.04 1.64 1.50 3i12B1 LEU 234 HG -0.16 -0.01 -0.23 -0.04 1.64 1.21 3i12B1 LEU 234 HD13 -0.01 0.06 0.04 -0.04 0.93 0.98 3i12B1 LEU 234 HD23 -0.75 -0.02 -0.07 -0.04 0.89 0.00 3i12B1 GLY 235 H 0.08 0.72 0.20 -0.55 8.43 8.88 3i12B1 GLY 235 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 3i12B1 GLY 235 HA3 0.01 0.17 0.72 -0.51 4.01 4.39 3i12B1 ASN 236 H 0.04 0.05 -0.03 -0.55 8.53 8.04 3i12B1 ASN 236 HA 0.11 0.18 0.84 -0.75 4.76 5.14 3i12B1 ASN 236 HB2 0.01 -0.10 0.21 -0.04 2.88 2.97 3i12B1 ASN 236 HB3 0.01 0.11 0.13 -0.04 2.79 3.00 3i12B1 ASN 236 HD21 -0.04 0.22 0.04 -0.04 7.03 7.21 3i12B1 ASN 236 HD22 -0.02 -0.02 0.06 -0.04 7.74 7.72 3i12B1 ASP 237 H 0.03 0.07 0.10 -0.55 8.40 8.05 3i12B1 ASP 237 HA 0.05 0.19 0.43 -0.75 4.63 4.55 3i12B1 ASP 237 HB2 0.01 -0.07 0.12 -0.04 2.71 2.73 3i12B1 ASP 237 HB3 0.02 0.04 -0.07 -0.04 2.70 2.64 3i12B1 ASN 238 H 0.02 -0.04 -0.25 -0.55 8.53 7.72 3i12B1 ASN 238 HA 0.03 0.32 1.04 -0.75 4.76 5.40 3i12B1 ASN 238 HB2 0.01 -0.09 0.14 -0.04 2.88 2.91 3i12B1 ASN 238 HB3 0.01 0.04 0.09 -0.04 2.79 2.89 3i12B1 ASN 238 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 3i12B1 ASN 238 HD22 0.02 0.09 -0.00 -0.04 7.74 7.80 3i12B1 PRO 239 HA -0.02 0.08 0.33 -0.51 4.44 4.32 3i12B1 PRO 239 HB2 -0.27 -0.02 -0.29 -0.04 2.28 1.66 3i12B1 PRO 239 HB3 -0.11 0.06 -0.35 -0.04 2.02 1.57 3i12B1 PRO 239 HG2 -0.02 -0.04 -0.13 -0.04 2.03 1.80 3i12B1 PRO 239 HG3 0.10 0.09 -0.17 -0.04 2.03 2.01 3i12B1 PRO 239 HD2 0.04 0.05 0.04 -0.04 3.68 3.77 3i12B1 PRO 239 HD3 0.08 0.30 -0.38 -0.04 3.65 3.61 3i12B1 GLN 240 H 0.01 0.64 0.34 -0.55 8.47 8.91 3i12B1 GLN 240 HA 0.06 0.12 0.78 -0.75 4.36 4.57 3i12B1 GLN 240 HB2 0.10 0.00 0.12 -0.04 2.15 2.33 3i12B1 GLN 240 HB3 0.30 0.02 -0.13 -0.04 2.02 2.17 3i12B1 GLN 240 HG2 0.05 0.05 -0.08 -0.04 2.40 2.37 3i12B1 GLN 240 HG3 0.00 0.03 -0.05 -0.04 2.39 2.33 3i12B1 GLN 240 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.92 3i12B1 GLN 240 HE22 0.05 0.01 -0.02 -0.04 7.69 7.69 3i12B1 ALA 241 H 0.08 0.18 0.14 -0.55 8.40 8.25 3i12B1 ALA 241 HA -0.01 0.22 0.87 -0.75 4.34 4.67 3i12B1 ALA 241 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.32 3i12B1 SER 242 H -0.67 0.70 0.30 -0.55 8.46 8.24 3i12B1 SER 242 HA -0.85 0.04 0.51 -0.75 4.49 3.44 3i12B1 SER 242 HB2 -1.02 0.10 -0.01 -0.04 3.95 2.98 3i12B1 SER 242 HB3 -2.51 -0.03 0.04 -0.04 3.93 1.38 3i12B1 THR 243 H -0.32 0.13 0.15 -0.55 8.28 7.68 3i12B1 THR 243 HA -0.15 0.08 0.64 -0.75 4.39 4.20 3i12B1 THR 243 HB -0.11 0.02 0.15 -0.04 4.32 4.35 3i12B1 THR 243 HG23 -0.14 0.04 -0.07 -0.04 1.22 1.00 3i12B1 CYS 244 H -0.11 0.05 0.18 -0.55 8.50 8.07 3i12B1 CYS 244 HA -0.15 0.27 0.91 -0.75 4.58 4.85 3i12B1 CYS 244 HB2 -0.08 -0.09 0.07 -0.04 2.97 2.83 3i12B1 CYS 244 HB3 -0.08 0.05 0.06 -0.04 2.97 2.95 3i12B1 GLY 245 H -0.11 0.64 0.43 -0.55 8.43 8.84 3i12B1 GLY 245 HA2 -0.08 0.11 0.92 -0.51 4.01 4.45 3i12B1 GLY 245 HA3 -0.09 0.02 0.32 -0.51 4.01 3.75 3i12B1 GLU 246 H -0.05 0.68 0.34 -0.55 8.60 9.02 3i12B1 GLU 246 HA -0.05 0.30 1.17 -0.75 4.29 4.96 3i12B1 GLU 246 HB2 -0.04 -0.08 -0.10 -0.04 2.09 1.84 3i12B1 GLU 246 HB3 -0.03 -0.04 0.11 -0.04 1.99 1.99 3i12B1 GLU 246 HG2 -0.02 0.03 -0.36 -0.04 2.34 1.95 3i12B1 GLU 246 HG3 -0.02 0.17 0.06 -0.04 2.34 2.51 3i12B1 ILE 247 H -0.04 0.62 0.34 -0.55 8.25 8.63 3i12B1 ILE 247 HA -0.03 0.27 0.97 -0.75 4.18 4.63 3i12B1 ILE 247 HB -0.03 -0.03 0.15 -0.04 1.89 1.93 3i12B1 ILE 247 HG12 -0.03 0.02 -0.05 -0.04 1.49 1.39 3i12B1 ILE 247 HG13 -0.04 -0.07 -0.21 -0.04 1.21 0.85 3i12B1 ILE 247 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.71 3i12B1 ILE 247 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 3i12B1 VAL 248 H -0.01 0.91 0.36 -0.55 8.24 8.94 3i12B1 VAL 248 HA -0.00 0.12 1.11 -0.75 4.13 4.60 3i12B1 VAL 248 HB -0.01 0.11 0.07 -0.04 2.12 2.25 3i12B1 VAL 248 HG13 -0.00 -0.07 -0.23 -0.04 0.97 0.63 3i12B1 VAL 248 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 3i12B1 LEU 249 H 0.01 0.11 0.09 -0.55 8.37 8.03 3i12B1 LEU 249 HA 0.01 0.08 0.27 -0.75 4.35 3.95 3i12B1 LEU 249 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 3i12B1 LEU 249 HB3 0.01 0.02 0.09 -0.04 1.64 1.71 3i12B1 LEU 249 HG 0.02 -0.00 0.09 -0.04 1.64 1.71 3i12B1 LEU 249 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 3i12B1 LEU 249 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 3i12B1 GLN 267 HA -0.02 -0.12 0.30 -0.75 4.36 3.77 3i12B1 GLN 267 HB2 -0.01 0.02 -0.53 -0.04 2.15 1.59 3i12B1 GLN 267 HB3 -0.01 0.04 0.19 -0.04 2.02 2.20 3i12B1 GLN 267 HG2 -0.02 -0.02 -0.33 -0.04 2.40 1.99 3i12B1 GLN 267 HG3 -0.02 -0.00 -0.07 -0.04 2.39 2.26 3i12B1 GLN 267 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 3i12B1 GLN 267 HE22 -0.01 0.00 -0.11 -0.04 7.69 7.52 3i12B1 VAL 268 H -0.03 0.12 0.15 -0.55 8.24 7.93 3i12B1 VAL 268 HA -0.03 0.23 0.87 -0.75 4.13 4.45 3i12B1 VAL 268 HB -0.04 -0.02 0.15 -0.04 2.12 2.17 3i12B1 VAL 268 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.64 3i12B1 VAL 268 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.82 3i12B1 VAL 269 H -0.04 0.76 0.35 -0.55 8.24 8.76 3i12B1 VAL 269 HA -0.03 0.16 0.83 -0.75 4.13 4.33 3i12B1 VAL 269 HB -0.03 -0.14 0.16 -0.04 2.12 2.06 3i12B1 VAL 269 HG13 -0.03 0.05 -0.11 -0.04 0.97 0.84 3i12B1 VAL 269 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.75 3i12B1 VAL 270 H -0.04 0.27 0.02 -0.55 8.24 7.94 3i12B1 VAL 270 HA -0.06 0.05 0.79 -0.75 4.13 4.15 3i12B1 VAL 270 HB -0.06 0.01 0.01 -0.04 2.12 2.04 3i12B1 VAL 270 HG13 -0.09 0.04 -0.20 -0.04 0.97 0.68 3i12B1 VAL 270 HG23 -0.07 -0.04 -0.35 -0.04 0.95 0.45 3i12B1 PRO 271 HA -0.08 0.17 0.42 -0.51 4.44 4.44 3i12B1 PRO 271 HB2 -0.05 0.13 0.05 -0.04 2.28 2.37 3i12B1 PRO 271 HB3 -0.06 0.02 0.13 -0.04 2.02 2.07 3i12B1 PRO 271 HG2 -0.04 -0.01 -0.03 -0.04 2.03 1.91 3i12B1 PRO 271 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 3i12B1 PRO 271 HD2 -0.03 0.07 0.24 -0.04 3.68 3.92 3i12B1 PRO 271 HD3 -0.04 0.11 0.30 -0.04 3.65 3.98 3i12B1 ALA 272 H -0.07 0.60 0.19 -0.55 8.40 8.58 3i12B1 ALA 272 HA -0.04 0.05 0.53 -0.75 4.34 4.12 3i12B1 ALA 272 HB3 -0.05 -0.03 -0.27 -0.04 1.41 1.02 3i12B1 GLN 273 H -0.03 0.13 0.02 -0.55 8.47 8.05 3i12B1 GLN 273 HA -0.02 0.13 0.52 -0.75 4.36 4.23 3i12B1 GLN 273 HB2 -0.02 0.03 0.11 -0.04 2.15 2.22 3i12B1 GLN 273 HB3 -0.02 -0.03 0.22 -0.04 2.02 2.15 3i12B1 GLN 273 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.28 3i12B1 GLN 273 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.36 3i12B1 GLN 273 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3i12B1 GLN 273 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 3i12B1 ILE 274 H -0.03 0.50 0.07 -0.55 8.25 8.25 3i12B1 ILE 274 HA -0.02 0.17 0.71 -0.75 4.18 4.28 3i12B1 ILE 274 HB -0.02 -0.02 0.00 -0.04 1.89 1.81 3i12B1 ILE 274 HG12 -0.04 0.11 -0.26 -0.04 1.49 1.26 3i12B1 ILE 274 HG13 -0.03 0.05 -0.18 -0.04 1.21 1.01 3i12B1 ILE 274 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.52 3i12B1 ILE 274 HD13 -0.04 -0.02 -0.21 -0.04 0.88 0.57 3i12B1 PRO 275 HA -0.01 0.16 0.58 -0.51 4.44 4.66 3i12B1 PRO 275 HB2 -0.01 -0.20 -0.02 -0.04 2.28 2.00 3i12B1 PRO 275 HB3 -0.01 0.08 0.14 -0.04 2.02 2.19 3i12B1 PRO 275 HG2 -0.01 0.08 0.07 -0.04 2.03 2.12 3i12B1 PRO 275 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 3i12B1 PRO 275 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 3i12B1 PRO 275 HD3 -0.01 0.22 0.17 -0.04 3.65 3.99 3i12B1 SER 276 H -0.01 0.19 0.21 -0.55 8.46 8.30 3i12B1 SER 276 HA -0.02 0.15 0.30 -0.75 4.49 4.17 3i12B1 SER 276 HB2 -0.01 0.07 0.12 -0.04 3.95 4.07 3i12B1 SER 276 HB3 -0.01 0.07 0.16 -0.04 3.93 4.10 3i12B1 GLU 277 H -0.01 0.06 -0.15 -0.55 8.60 7.95 3i12B1 GLU 277 HA -0.01 0.13 0.29 -0.75 4.29 3.94 3i12B1 GLU 277 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 3i12B1 GLU 277 HB3 -0.01 0.07 -0.16 -0.04 1.99 1.86 3i12B1 GLU 277 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 3i12B1 GLU 277 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 3i12B1 VAL 278 H -0.01 0.09 -0.32 -0.55 8.24 7.44 3i12B1 VAL 278 HA -0.01 0.12 0.62 -0.75 4.13 4.10 3i12B1 VAL 278 HB -0.02 0.13 0.05 -0.04 2.12 2.24 3i12B1 VAL 278 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.84 3i12B1 VAL 278 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 3i12B1 ASN 279 H -0.02 0.48 -0.16 -0.55 8.53 8.28 3i12B1 ASN 279 HA -0.04 -0.00 0.31 -0.75 4.76 4.28 3i12B1 ASN 279 HB2 -0.04 0.11 0.05 -0.04 2.88 2.97 3i12B1 ASN 279 HB3 -0.03 0.11 0.13 -0.04 2.79 2.95 3i12B1 ASN 279 HD21 -0.07 -0.05 0.09 -0.04 7.03 6.96 3i12B1 ASN 279 HD22 -0.05 0.04 0.00 -0.04 7.74 7.69 3i12B1 ASP 280 H -0.02 0.60 -0.15 -0.55 8.40 8.28 3i12B1 ASP 280 HA -0.03 0.06 0.45 -0.75 4.63 4.36 3i12B1 ASP 280 HB2 -0.01 0.04 0.12 -0.04 2.71 2.81 3i12B1 ASP 280 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.68 3i12B1 LYS 281 H -0.02 0.30 -0.42 -0.55 8.42 7.72 3i12B1 LYS 281 HA -0.01 0.02 0.30 -0.75 4.32 3.88 3i12B1 LYS 281 HB2 -0.01 0.11 0.19 -0.04 1.87 2.12 3i12B1 LYS 281 HB3 -0.01 0.03 0.21 -0.04 1.79 1.98 3i12B1 LYS 281 HG2 -0.00 -0.04 -0.12 -0.04 1.46 1.26 3i12B1 LYS 281 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 3i12B1 LYS 281 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 3i12B1 LYS 281 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 3i12B1 LYS 281 HE2 0.00 -0.09 0.06 -0.04 2.99 2.91 3i12B1 LYS 281 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 3i12B1 ILE 282 H -0.02 0.64 -0.06 -0.55 8.25 8.25 3i12B1 ILE 282 HA -0.02 -0.00 0.27 -0.75 4.18 3.67 3i12B1 ILE 282 HB -0.04 0.11 0.06 -0.04 1.89 1.98 3i12B1 ILE 282 HG12 -0.03 -0.04 -0.12 -0.04 1.49 1.25 3i12B1 ILE 282 HG13 -0.03 -0.04 -0.12 -0.04 1.21 0.98 3i12B1 ILE 282 HG23 -0.05 -0.02 -0.27 -0.04 0.93 0.55 3i12B1 ILE 282 HD13 -0.02 0.14 -0.03 -0.04 0.88 0.93 3i12B1 ARG 283 H -0.04 0.60 -0.18 -0.55 8.46 8.29 3i12B1 ARG 283 HA -0.05 -0.03 0.31 -0.75 4.34 3.81 3i12B1 ARG 283 HB2 -0.04 0.04 0.14 -0.04 1.90 2.00 3i12B1 ARG 283 HB3 -0.04 -0.05 -0.02 -0.04 1.80 1.65 3i12B1 ARG 283 HG2 -0.11 0.13 -0.04 -0.04 1.67 1.61 3i12B1 ARG 283 HG3 -0.08 -0.06 0.04 -0.04 1.67 1.53 3i12B1 ARG 283 HD2 -0.09 -0.16 -0.05 -0.04 3.22 2.88 3i12B1 ARG 283 HD3 -0.05 -0.09 -0.18 -0.04 3.22 2.85 3i12B1 ALA 284 H -0.02 0.62 -0.18 -0.55 8.40 8.27 3i12B1 ALA 284 HA -0.00 0.01 0.40 -0.75 4.34 4.00 3i12B1 ALA 284 HB3 -0.00 0.01 0.09 -0.04 1.41 1.48 3i12B1 ILE 285 H -0.00 0.61 -0.08 -0.55 8.25 8.22 3i12B1 ILE 285 HA 0.01 0.02 0.55 -0.75 4.18 4.01 3i12B1 ILE 285 HB -0.01 0.11 0.13 -0.04 1.89 2.09 3i12B1 ILE 285 HG12 0.01 -0.03 0.04 -0.04 1.49 1.47 3i12B1 ILE 285 HG13 0.00 0.12 0.08 -0.04 1.21 1.36 3i12B1 ILE 285 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.74 3i12B1 ILE 285 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.81 3i12B1 ALA 286 H -0.01 0.71 -0.13 -0.55 8.40 8.43 3i12B1 ALA 286 HA 0.02 -0.04 0.38 -0.75 4.34 3.95 3i12B1 ALA 286 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 3i12B1 ILE 287 H 0.01 0.49 -0.30 -0.55 8.25 7.89 3i12B1 ILE 287 HA 0.03 0.01 0.37 -0.75 4.18 3.84 3i12B1 ILE 287 HB 0.01 0.12 0.10 -0.04 1.89 2.07 3i12B1 ILE 287 HG12 -0.06 -0.01 -0.25 -0.04 1.49 1.13 3i12B1 ILE 287 HG13 -0.04 -0.05 -0.18 -0.04 1.21 0.90 3i12B1 ILE 287 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.75 3i12B1 ILE 287 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.69 3i12B1 GLN 288 H 0.03 0.48 -0.14 -0.55 8.47 8.30 3i12B1 GLN 288 HA 0.05 0.04 0.40 -0.75 4.36 4.10 3i12B1 GLN 288 HB2 0.03 0.07 0.13 -0.04 2.15 2.33 3i12B1 GLN 288 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.97 3i12B1 GLN 288 HG2 0.03 -0.04 0.02 -0.04 2.40 2.36 3i12B1 GLN 288 HG3 0.02 0.20 0.05 -0.04 2.39 2.62 3i12B1 GLN 288 HE21 0.02 0.03 -0.04 -0.04 6.97 6.94 3i12B1 GLN 288 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 3i12B1 ALA 289 H 0.05 0.66 -0.18 -0.55 8.40 8.39 3i12B1 ALA 289 HA 0.04 0.02 0.36 -0.75 4.34 4.00 3i12B1 ALA 289 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 3i12B1 TYR 290 H 0.18 0.66 -0.27 -0.55 8.29 8.31 3i12B1 TYR 290 HA 0.03 -0.08 0.25 -0.75 4.56 4.00 3i12B1 TYR 290 HB2 0.04 0.07 -0.01 -0.04 3.06 3.12 3i12B1 TYR 290 HB3 0.04 0.18 0.02 -0.04 2.98 3.17 3i12B1 TYR 290 HD2 0.05 0.02 -0.29 -0.04 7.15 6.89 3i12B1 TYR 290 HE2 0.06 0.05 -0.57 -0.04 6.85 6.35 3i12B1 GLN 291 H 0.15 0.51 -0.30 -0.55 8.47 8.28 3i12B1 GLN 291 HA 0.07 0.07 0.45 -0.75 4.36 4.19 3i12B1 GLN 291 HB2 0.07 0.09 0.16 -0.04 2.15 2.42 3i12B1 GLN 291 HB3 0.05 -0.06 0.01 -0.04 2.02 1.98 3i12B1 GLN 291 HG2 0.11 -0.01 -0.01 -0.04 2.40 2.46 3i12B1 GLN 291 HG3 0.16 0.15 0.02 -0.04 2.39 2.68 3i12B1 GLN 291 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.89 3i12B1 GLN 291 HE22 0.07 0.07 0.00 -0.04 7.69 7.79 3i12B1 THR 292 H 0.04 0.60 -0.08 -0.55 8.28 8.29 3i12B1 THR 292 HA 0.02 0.01 0.30 -0.75 4.39 3.96 3i12B1 THR 292 HB 0.02 0.07 0.03 -0.04 4.32 4.40 3i12B1 THR 292 HG23 0.01 -0.03 -0.23 -0.04 1.22 0.94 3i12B1 LEU 293 H -0.01 0.48 -0.34 -0.55 8.37 7.96 3i12B1 LEU 293 HA -0.02 0.12 0.74 -0.75 4.35 4.43 3i12B1 LEU 293 HB2 -0.02 0.18 0.01 -0.04 1.64 1.77 3i12B1 LEU 293 HB3 -0.05 -0.09 0.03 -0.04 1.64 1.49 3i12B1 LEU 293 HG -0.01 0.06 -0.15 -0.04 1.64 1.50 3i12B1 LEU 293 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 3i12B1 LEU 293 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.70 3i12B1 GLY 294 H -0.05 0.44 -0.43 -0.55 8.43 7.84 3i12B1 GLY 294 HA2 -0.06 0.10 0.29 -0.51 4.01 3.83 3i12B1 GLY 294 HA3 -0.05 -0.10 0.19 -0.51 4.01 3.54 3i12B1 CYS 295 H -0.29 0.30 -0.28 -0.55 8.50 7.68 3i12B1 CYS 295 HA -0.24 -0.09 0.45 -0.75 4.58 3.96 3i12B1 CYS 295 HB2 -1.87 0.02 -0.15 -0.04 2.97 0.94 3i12B1 CYS 295 HB3 -0.61 0.04 -0.09 -0.04 2.97 2.27 3i12B1 ALA 296 H -0.16 0.16 0.18 -0.55 8.40 8.03 3i12B1 ALA 296 HA 0.01 0.23 0.73 -0.75 4.34 4.55 3i12B1 ALA 296 HB3 -0.06 0.02 -0.04 -0.04 1.41 1.28 3i12B1 GLY 297 H 0.08 0.21 -0.01 -0.55 8.43 8.16 3i12B1 GLY 297 HA2 0.01 -0.07 0.36 -0.51 4.01 3.80 3i12B1 GLY 297 HA3 -0.02 -0.03 0.46 -0.51 4.01 3.91 3i12B1 MET 298 H 0.09 0.53 0.38 -0.55 8.47 8.92 3i12B1 MET 298 HA 0.30 0.24 0.63 -0.75 4.52 4.94 3i12B1 MET 298 HB2 -0.14 -0.01 0.11 -0.04 2.15 2.07 3i12B1 MET 298 HB3 0.11 -0.03 0.02 -0.04 2.03 2.10 3i12B1 MET 298 HG2 -0.12 -0.10 0.03 -0.04 2.63 2.39 3i12B1 MET 298 HG3 -0.11 0.15 -0.05 -0.04 2.56 2.51 3i12B1 MET 298 HE3 -1.14 0.00 -0.14 -0.04 2.10 0.78 3i12B1 ALA 299 H 0.42 0.56 0.32 -0.55 8.40 9.14 3i12B1 ALA 299 HA 0.10 0.21 0.22 -0.75 4.34 4.12 3i12B1 ALA 299 HB3 0.26 0.01 -0.01 -0.04 1.41 1.62 3i12B1 ARG 300 H 0.13 0.50 0.29 -0.55 8.46 8.82 3i12B1 ARG 300 HA 0.21 0.29 1.15 -0.75 4.34 5.24 3i12B1 ARG 300 HB2 0.28 -0.03 0.04 -0.04 1.90 2.16 3i12B1 ARG 300 HB3 0.10 -0.09 0.09 -0.04 1.80 1.85 3i12B1 ARG 300 HG2 0.04 0.08 -0.17 -0.04 1.67 1.58 3i12B1 ARG 300 HG3 0.13 0.02 -0.15 -0.04 1.67 1.63 3i12B1 ARG 300 HD2 0.03 -0.01 -0.16 -0.04 3.22 3.03 3i12B1 ARG 300 HD3 0.13 -0.09 -0.07 -0.04 3.22 3.15 3i12B1 VAL 301 H 0.04 0.71 0.32 -0.55 8.24 8.77 3i12B1 VAL 301 HA 0.01 0.23 0.97 -0.75 4.13 4.59 3i12B1 VAL 301 HB 0.01 -0.02 0.12 -0.04 2.12 2.19 3i12B1 VAL 301 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 3i12B1 VAL 301 HG23 0.10 0.03 -0.15 -0.04 0.95 0.88 3i12B1 ASP 302 H -0.06 0.61 0.34 -0.55 8.40 8.74 3i12B1 ASP 302 HA -0.12 0.24 1.08 -0.75 4.63 5.08 3i12B1 ASP 302 HB2 -0.15 -0.09 0.14 -0.04 2.71 2.57 3i12B1 ASP 302 HB3 -0.19 0.06 0.02 -0.04 2.70 2.55 3i12B1 VAL 303 H -0.19 0.78 0.39 -0.55 8.24 8.67 3i12B1 VAL 303 HA -0.26 0.12 1.05 -0.75 4.13 4.29 3i12B1 VAL 303 HB -0.06 0.06 -0.10 -0.04 2.12 1.98 3i12B1 VAL 303 HG13 -0.06 -0.01 -0.38 -0.04 0.97 0.48 3i12B1 VAL 303 HG23 -0.07 0.02 -0.22 -0.04 0.95 0.64 3i12B1 PHE 304 H -0.05 0.83 0.34 -0.55 8.34 8.90 3i12B1 PHE 304 HA -0.04 0.34 0.91 -0.75 4.62 5.07 3i12B1 PHE 304 HB2 -0.04 -0.05 0.01 -0.04 3.15 3.03 3i12B1 PHE 304 HB3 -0.04 -0.02 -0.26 -0.04 3.06 2.70 3i12B1 PHE 304 HD2 -0.06 0.05 -0.20 -0.04 7.28 7.02 3i12B1 PHE 304 HE2 -0.13 0.01 -0.11 -0.04 7.38 7.10 3i12B1 PHE 304 HZ -0.24 -0.02 -0.09 -0.04 7.32 6.93 3i12B1 LEU 305 H 0.10 0.65 0.19 -0.55 8.37 8.75 3i12B1 LEU 305 HA 0.04 0.31 0.93 -0.75 4.35 4.87 3i12B1 LEU 305 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.55 3i12B1 LEU 305 HB3 0.02 -0.09 0.17 -0.04 1.64 1.71 3i12B1 LEU 305 HG 0.01 0.07 -0.16 -0.04 1.64 1.52 3i12B1 LEU 305 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 3i12B1 LEU 305 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 3i12B1 THR 306 H 0.03 0.67 0.19 -0.55 8.28 8.63 3i12B1 THR 306 HA 0.02 0.26 0.64 -0.75 4.39 4.55 3i12B1 THR 306 HB 0.00 -0.05 0.17 -0.04 4.32 4.40 3i12B1 THR 306 HG23 0.01 0.09 -0.04 -0.04 1.22 1.23 3i12B1 ALA 307 H 0.00 0.23 0.20 -0.55 8.40 8.28 3i12B1 ALA 307 HA 0.00 0.09 0.45 -0.75 4.34 4.13 3i12B1 ALA 307 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 3i12B1 ASP 308 H 0.00 0.04 -0.27 -0.55 8.40 7.63 3i12B1 ASP 308 HA 0.00 0.27 0.92 -0.75 4.63 5.07 3i12B1 ASP 308 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 3i12B1 ASP 308 HB3 0.00 0.00 0.01 -0.04 2.70 2.67 3i12B1 ASN 309 H 0.01 0.65 -0.37 -0.55 8.53 8.27 3i12B1 ASN 309 HA 0.01 0.06 0.23 -0.75 4.76 4.30 3i12B1 ASN 309 HB2 0.00 0.15 -0.28 -0.04 2.88 2.71 3i12B1 ASN 309 HB3 0.00 -0.05 0.15 -0.04 2.79 2.85 3i12B1 ASN 309 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 3i12B1 ASN 309 HD22 -0.00 0.01 -0.10 -0.04 7.74 7.61 3i12B1 GLU 310 H 0.01 -0.09 -0.43 -0.55 8.60 7.54 3i12B1 GLU 310 HA 0.01 0.19 0.84 -0.75 4.29 4.58 3i12B1 GLU 310 HB2 0.02 -0.13 -0.00 -0.04 2.09 1.93 3i12B1 GLU 310 HB3 0.02 0.09 -0.09 -0.04 1.99 1.97 3i12B1 GLU 310 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.15 3i12B1 GLU 310 HG3 0.01 0.00 -0.04 -0.04 2.34 2.27 3i12B1 VAL 311 H 0.02 0.21 0.12 -0.55 8.24 8.04 3i12B1 VAL 311 HA 0.03 0.32 0.99 -0.75 4.13 4.71 3i12B1 VAL 311 HB 0.01 0.00 0.12 -0.04 2.12 2.20 3i12B1 VAL 311 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.70 3i12B1 VAL 311 HG23 0.00 0.01 -0.20 -0.04 0.95 0.73 3i12B1 VAL 312 H 0.08 0.67 0.26 -0.55 8.24 8.70 3i12B1 VAL 312 HA 0.05 0.23 0.76 -0.75 4.13 4.42 3i12B1 VAL 312 HB 0.24 -0.09 0.02 -0.04 2.12 2.25 3i12B1 VAL 312 HG13 0.11 0.03 -0.41 -0.04 0.97 0.65 3i12B1 VAL 312 HG23 0.05 0.00 -0.28 -0.04 0.95 0.69 3i12B1 ILE 313 H 0.02 0.70 0.21 -0.55 8.25 8.64 3i12B1 ILE 313 HA -0.06 0.03 0.57 -0.75 4.18 3.96 3i12B1 ILE 313 HB -0.01 0.08 0.07 -0.04 1.89 2.00 3i12B1 ILE 313 HG12 -0.01 -0.03 -0.15 -0.04 1.49 1.25 3i12B1 ILE 313 HG13 -0.00 -0.03 -0.08 -0.04 1.21 1.05 3i12B1 ILE 313 HG23 -0.03 -0.00 -0.25 -0.04 0.93 0.60 3i12B1 ILE 313 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 3i12B1 ASN 314 H -0.17 0.56 0.40 -0.55 8.53 8.77 3i12B1 ASN 314 HA -0.03 0.11 0.70 -0.75 4.76 4.79 3i12B1 ASN 314 HB2 -0.61 -0.02 -0.08 -0.04 2.88 2.12 3i12B1 ASN 314 HB3 -0.34 0.01 0.02 -0.04 2.79 2.43 3i12B1 ASN 314 HD21 -0.09 -0.04 -0.11 -0.04 7.03 6.74 3i12B1 ASN 314 HD22 -0.23 -0.03 -0.12 -0.04 7.74 7.33 3i12B1 GLU 315 H -0.11 0.41 0.30 -0.55 8.60 8.65 3i12B1 GLU 315 HA -0.06 0.22 0.74 -0.75 4.29 4.43 3i12B1 GLU 315 HB2 -0.09 -0.09 0.00 -0.04 2.09 1.87 3i12B1 GLU 315 HB3 -0.05 -0.01 -0.22 -0.04 1.99 1.67 3i12B1 GLU 315 HG2 -0.05 0.10 -0.06 -0.04 2.34 2.29 3i12B1 GLU 315 HG3 -0.07 0.03 -0.20 -0.04 2.34 2.05 3i12B1 ILE 316 H -0.03 0.36 0.16 -0.55 8.25 8.19 3i12B1 ILE 316 HA 0.02 0.20 0.85 -0.75 4.18 4.49 3i12B1 ILE 316 HB -0.00 0.03 0.13 -0.04 1.89 2.00 3i12B1 ILE 316 HG12 -0.01 -0.05 -0.25 -0.04 1.49 1.14 3i12B1 ILE 316 HG13 0.02 0.07 -0.14 -0.04 1.21 1.11 3i12B1 ILE 316 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.66 3i12B1 ILE 316 HD13 0.03 0.04 -0.00 -0.04 0.88 0.91 3i12B1 ASN 317 H 0.04 0.69 0.21 -0.55 8.53 8.93 3i12B1 ASN 317 HA 0.01 0.14 0.77 -0.75 4.76 4.93 3i12B1 ASN 317 HB2 0.03 0.18 0.18 -0.04 2.88 3.23 3i12B1 ASN 317 HB3 0.04 -0.07 0.01 -0.04 2.79 2.73 3i12B1 ASN 317 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 3i12B1 ASN 317 HD22 0.03 -0.01 -0.32 -0.04 7.74 7.40 3i12B1 THR 318 H 0.02 0.18 0.13 -0.55 8.28 8.06 3i12B1 THR 318 HA 0.03 0.22 0.54 -0.75 4.39 4.42 3i12B1 THR 318 HB -0.01 -0.03 0.18 -0.04 4.32 4.42 3i12B1 THR 318 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 3i12B1 LEU 319 H 0.04 -0.04 -0.13 -0.55 8.37 7.70 3i12B1 LEU 319 HA 0.01 0.29 0.59 -0.75 4.35 4.49 3i12B1 LEU 319 HB2 0.07 -0.13 0.02 -0.04 1.64 1.56 3i12B1 LEU 319 HB3 0.14 -0.07 -0.05 -0.04 1.64 1.62 3i12B1 LEU 319 HG -0.01 0.11 -0.10 -0.04 1.64 1.60 3i12B1 LEU 319 HD13 -0.05 0.03 -0.01 -0.04 0.93 0.86 3i12B1 LEU 319 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.64 3i12B1 PRO 320 HA 0.03 -0.03 0.42 -0.51 4.44 4.35 3i12B1 PRO 320 HB2 0.14 0.03 -0.03 -0.04 2.28 2.38 3i12B1 PRO 320 HB3 0.08 -0.02 0.05 -0.04 2.02 2.09 3i12B1 PRO 320 HG2 -0.07 0.07 -0.12 -0.04 2.03 1.87 3i12B1 PRO 320 HG3 -0.15 0.03 -0.11 -0.04 2.03 1.76 3i12B1 PRO 320 HD2 -0.07 0.21 -0.12 -0.04 3.68 3.66 3i12B1 PRO 320 HD3 -0.02 0.25 -0.42 -0.04 3.65 3.42 3i12B1 GLY 321 H -0.07 0.03 0.13 -0.55 8.43 7.99 3i12B1 GLY 321 HA2 -0.10 0.03 0.43 -0.51 4.01 3.85 3i12B1 GLY 321 HA3 -0.05 -0.04 0.35 -0.51 4.01 3.77 3i12B1 PHE 322 H 0.30 0.06 0.13 -0.55 8.34 8.27 3i12B1 PHE 322 HA 0.19 0.20 0.83 -0.75 4.62 5.08 3i12B1 PHE 322 HB2 0.20 0.20 -0.13 -0.04 3.15 3.37 3i12B1 PHE 322 HB3 0.14 -0.04 0.06 -0.04 3.06 3.18 3i12B1 PHE 322 HD2 0.13 0.04 -0.08 -0.04 7.28 7.33 3i12B1 PHE 322 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.32 3i12B1 PHE 322 HZ 0.28 -0.01 -0.16 -0.04 7.32 7.39 3i12B1 THR 323 H 0.07 -0.02 -0.00 -0.55 8.28 7.78 3i12B1 THR 323 HA 0.06 0.24 0.76 -0.75 4.39 4.70 3i12B1 THR 323 HB -0.03 0.06 0.07 -0.04 4.32 4.38 3i12B1 THR 323 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 3i12B1 ASN 324 H -0.22 0.19 0.11 -0.55 8.53 8.06 3i12B1 ASN 324 HA -1.02 0.12 0.13 -0.75 4.76 3.24 3i12B1 ASN 324 HB2 -0.60 0.01 0.10 -0.04 2.88 2.36 3i12B1 ASN 324 HB3 -0.70 0.04 0.08 -0.04 2.79 2.17 3i12B1 ASN 324 HD21 -0.07 0.02 -0.05 -0.04 7.03 6.89 3i12B1 ASN 324 HD22 -0.12 -0.01 -0.02 -0.04 7.74 7.56 3i12B1 ILE 325 H -0.16 -0.09 -0.58 -0.55 8.25 6.88 3i12B1 ILE 325 HA -0.12 0.21 0.71 -0.75 4.18 4.23 3i12B1 ILE 325 HB -0.08 -0.11 -0.03 -0.04 1.89 1.63 3i12B1 ILE 325 HG12 -0.07 0.06 0.05 -0.04 1.49 1.49 3i12B1 ILE 325 HG13 -0.07 -0.01 -0.07 -0.04 1.21 1.02 3i12B1 ILE 325 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.59 3i12B1 ILE 325 HD13 -0.04 0.00 -0.02 -0.04 0.88 0.78 3i12B1 SER 326 H -0.13 0.62 -0.19 -0.55 8.46 8.22 3i12B1 SER 326 HA -0.04 0.07 0.33 -0.75 4.49 4.09 3i12B1 SER 326 HB2 -0.02 0.18 -0.24 -0.04 3.95 3.82 3i12B1 SER 326 HB3 0.01 -0.09 -0.04 -0.04 3.93 3.77 3i12B1 MET 327 H -0.01 0.08 0.08 -0.55 8.47 8.08 3i12B1 MET 327 HA -0.05 0.13 0.14 -0.75 4.52 3.98 3i12B1 MET 327 HB2 -0.03 0.03 0.03 -0.04 2.15 2.15 3i12B1 MET 327 HB3 0.01 -0.04 0.03 -0.04 2.03 1.99 3i12B1 MET 327 HG2 -0.05 -0.00 -0.16 -0.04 2.63 2.38 3i12B1 MET 327 HG3 -0.07 0.00 -0.34 -0.04 2.56 2.11 3i12B1 MET 327 HE3 -0.06 0.02 -0.22 -0.04 2.10 1.80 3i12B1 TYR 328 H 0.14 0.12 -0.16 -0.55 8.29 7.84 3i12B1 TYR 328 HA -0.01 0.02 0.21 -0.75 4.56 4.02 3i12B1 TYR 328 HB2 0.11 -0.08 -0.00 -0.04 3.06 3.05 3i12B1 TYR 328 HB3 0.15 0.17 0.01 -0.04 2.98 3.27 3i12B1 TYR 328 HD2 0.23 -0.02 -0.23 -0.04 7.15 7.09 3i12B1 TYR 328 HE2 0.38 0.11 -0.03 -0.04 6.85 7.26 3i12B1 PRO 329 HA 0.13 0.06 0.39 -0.51 4.44 4.51 3i12B1 PRO 329 HB2 -0.23 0.14 -0.18 -0.04 2.28 1.97 3i12B1 PRO 329 HB3 -0.06 -0.03 -0.06 -0.04 2.02 1.82 3i12B1 PRO 329 HG2 -0.37 0.13 -0.22 -0.04 2.03 1.54 3i12B1 PRO 329 HG3 -0.69 0.04 -0.09 -0.04 2.03 1.25 3i12B1 PRO 329 HD2 -0.04 0.20 -0.46 -0.04 3.68 3.33 3i12B1 PRO 329 HD3 0.13 0.14 0.01 -0.04 3.65 3.89 3i12B1 LYS 330 H -0.08 0.49 -0.34 -0.55 8.42 7.93 3i12B1 LYS 330 HA -0.07 0.03 0.38 -0.75 4.32 3.90 3i12B1 LYS 330 HB2 -0.08 0.04 -0.05 -0.04 1.87 1.74 3i12B1 LYS 330 HB3 -0.08 -0.06 -0.09 -0.04 1.79 1.52 3i12B1 LYS 330 HG2 -0.08 0.24 -0.40 -0.04 1.46 1.18 3i12B1 LYS 330 HG3 -0.07 -0.06 -0.11 -0.04 1.46 1.18 3i12B1 LYS 330 HD2 -0.12 0.01 -0.11 -0.04 1.69 1.42 3i12B1 LYS 330 HD3 -0.10 -0.05 0.07 -0.04 1.68 1.56 3i12B1 LYS 330 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 3i12B1 LYS 330 HE3 -0.06 -0.07 0.03 -0.04 2.99 2.84 3i12B1 LEU 331 H -0.17 0.56 -0.26 -0.55 8.37 7.95 3i12B1 LEU 331 HA -0.21 0.03 0.37 -0.75 4.35 3.78 3i12B1 LEU 331 HB2 -0.50 0.09 0.11 -0.04 1.64 1.29 3i12B1 LEU 331 HB3 -0.51 0.06 0.03 -0.04 1.64 1.18 3i12B1 LEU 331 HG -0.18 0.16 -0.06 -0.04 1.64 1.52 3i12B1 LEU 331 HD13 -0.20 -0.04 -0.24 -0.04 0.93 0.41 3i12B1 LEU 331 HD23 -0.17 0.02 -0.22 -0.04 0.89 0.48 3i12B1 TRP 332 H -0.14 0.38 -0.15 -0.55 7.97 7.52 3i12B1 TRP 332 HA -0.10 0.04 0.54 -0.75 4.62 4.34 3i12B1 TRP 332 HB2 -0.09 0.05 0.11 -0.04 3.23 3.27 3i12B1 TRP 332 HB3 -0.03 0.01 0.00 -0.04 3.23 3.17 3i12B1 TRP 332 HD1 -0.59 0.02 -0.12 -0.04 7.22 6.49 3i12B1 TRP 332 HE1 -0.26 0.02 -0.33 -0.04 10.20 9.60 3i12B1 TRP 332 HE3 -0.05 -0.06 -0.00 -0.04 7.59 7.43 3i12B1 TRP 332 HZ2 -0.07 0.10 -0.15 -0.04 7.44 7.27 3i12B1 TRP 332 HZ3 -0.04 0.05 -0.13 -0.04 7.13 6.97 3i12B1 TRP 332 HH2 -0.05 -0.01 -0.49 -0.04 7.19 6.59 3i12B1 GLN 333 H 0.07 0.54 -0.15 -0.55 8.47 8.39 3i12B1 GLN 333 HA 0.10 0.03 0.21 -0.75 4.36 3.94 3i12B1 GLN 333 HB2 -0.00 0.12 0.16 -0.04 2.15 2.39 3i12B1 GLN 333 HB3 0.01 -0.06 -0.02 -0.04 2.02 1.92 3i12B1 GLN 333 HG2 0.05 -0.17 0.03 -0.04 2.40 2.27 3i12B1 GLN 333 HG3 0.09 0.13 0.08 -0.04 2.39 2.65 3i12B1 GLN 333 HE21 -0.20 0.11 -0.06 -0.04 6.97 6.79 3i12B1 GLN 333 HE22 0.03 -0.08 -0.05 -0.04 7.69 7.54 3i12B1 ALA 334 H -0.04 0.55 -0.26 -0.55 8.40 8.11 3i12B1 ALA 334 HA -0.02 0.02 0.34 -0.75 4.34 3.93 3i12B1 ALA 334 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 3i12B1 SER 335 H 0.03 0.34 -0.73 -0.55 8.46 7.56 3i12B1 SER 335 HA 0.00 0.16 0.99 -0.75 4.49 4.89 3i12B1 SER 335 HB2 0.20 0.04 0.12 -0.04 3.95 4.26 3i12B1 SER 335 HB3 0.04 -0.04 0.22 -0.04 3.93 4.11 3i12B1 GLY 336 H 0.08 0.43 -0.12 -0.55 8.43 8.27 3i12B1 GLY 336 HA2 0.05 -0.02 0.24 -0.51 4.01 3.77 3i12B1 GLY 336 HA3 0.07 0.12 0.61 -0.51 4.01 4.30 3i12B1 LEU 337 H 0.19 0.69 -0.04 -0.55 8.37 8.67 3i12B1 LEU 337 HA 0.05 0.09 0.96 -0.75 4.35 4.70 3i12B1 LEU 337 HB2 0.03 0.05 -0.17 -0.04 1.64 1.52 3i12B1 LEU 337 HB3 0.22 -0.03 -0.01 -0.04 1.64 1.78 3i12B1 LEU 337 HG -0.03 0.04 -0.30 -0.04 1.64 1.31 3i12B1 LEU 337 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.70 3i12B1 LEU 337 HD23 -0.61 -0.01 -0.10 -0.04 0.89 0.13 3i12B1 GLY 338 H 0.06 0.15 0.07 -0.55 8.43 8.16 3i12B1 GLY 338 HA2 0.10 0.16 0.40 -0.51 4.01 4.15 3i12B1 GLY 338 HA3 0.08 0.01 0.28 -0.51 4.01 3.87 3i12B1 TYR 339 H 0.20 0.18 0.15 -0.55 8.29 8.27 3i12B1 TYR 339 HA 0.04 0.13 0.24 -0.75 4.56 4.22 3i12B1 TYR 339 HB2 -0.01 0.08 0.11 -0.04 3.06 3.21 3i12B1 TYR 339 HB3 0.01 -0.02 0.15 -0.04 2.98 3.09 3i12B1 TYR 339 HD2 -0.06 0.00 -0.05 -0.04 7.15 7.00 3i12B1 TYR 339 HE2 -0.36 0.10 -0.15 -0.04 6.85 6.41 3i12B1 THR 340 H 0.10 0.11 -0.00 -0.55 8.28 7.94 3i12B1 THR 340 HA -0.07 0.16 0.33 -0.75 4.39 4.06 3i12B1 THR 340 HB 0.04 -0.12 0.09 -0.04 4.32 4.29 3i12B1 THR 340 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.16 3i12B1 ASP 341 H 0.04 0.05 -0.36 -0.55 8.40 7.59 3i12B1 ASP 341 HA 0.03 0.04 0.36 -0.75 4.63 4.31 3i12B1 ASP 341 HB2 0.02 0.04 0.01 -0.04 2.71 2.74 3i12B1 ASP 341 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.69 3i12B1 LEU 342 H 0.05 0.51 -0.22 -0.55 8.37 8.17 3i12B1 LEU 342 HA -0.05 0.02 0.48 -0.75 4.35 4.05 3i12B1 LEU 342 HB2 0.07 0.05 -0.06 -0.04 1.64 1.66 3i12B1 LEU 342 HB3 0.16 0.11 0.10 -0.04 1.64 1.96 3i12B1 LEU 342 HG 0.45 -0.01 -0.22 -0.04 1.64 1.82 3i12B1 LEU 342 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 3i12B1 LEU 342 HD23 0.44 -0.00 -0.12 -0.04 0.89 1.17 3i12B1 ILE 343 H 0.03 0.49 -0.22 -0.55 8.25 7.99 3i12B1 ILE 343 HA 0.19 0.01 0.18 -0.75 4.18 3.81 3i12B1 ILE 343 HB -0.05 0.15 0.18 -0.04 1.89 2.13 3i12B1 ILE 343 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.42 3i12B1 ILE 343 HG13 0.04 -0.00 -0.02 -0.04 1.21 1.18 3i12B1 ILE 343 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3i12B1 ILE 343 HD13 -0.58 0.00 -0.15 -0.04 0.88 0.11 3i12B1 SER 344 H 0.06 0.47 -0.04 -0.55 8.46 8.40 3i12B1 SER 344 HA 0.12 0.03 0.50 -0.75 4.49 4.39 3i12B1 SER 344 HB2 0.08 0.06 0.10 -0.04 3.95 4.15 3i12B1 SER 344 HB3 0.17 -0.01 0.01 -0.04 3.93 4.05 3i12B1 ARG 345 H 0.01 0.59 -0.15 -0.55 8.46 8.36 3i12B1 ARG 345 HA -0.01 -0.00 0.53 -0.75 4.34 4.10 3i12B1 ARG 345 HB2 -0.07 0.05 0.13 -0.04 1.90 1.97 3i12B1 ARG 345 HB3 -0.08 0.11 0.14 -0.04 1.80 1.92 3i12B1 ARG 345 HG2 -0.15 0.02 -0.03 -0.04 1.67 1.47 3i12B1 ARG 345 HG3 -0.09 -0.04 -0.12 -0.04 1.67 1.38 3i12B1 ARG 345 HD2 -0.04 -0.06 0.10 -0.04 3.22 3.18 3i12B1 ARG 345 HD3 -0.06 0.02 0.01 -0.04 3.22 3.15 3i12B1 LEU 346 H -0.01 0.64 -0.15 -0.55 8.37 8.30 3i12B1 LEU 346 HA -0.09 -0.01 0.41 -0.75 4.35 3.90 3i12B1 LEU 346 HB2 -0.07 0.14 0.10 -0.04 1.64 1.77 3i12B1 LEU 346 HB3 -0.33 -0.06 -0.02 -0.04 1.64 1.19 3i12B1 LEU 346 HG 0.03 0.04 -0.01 -0.04 1.64 1.66 3i12B1 LEU 346 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.82 3i12B1 LEU 346 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 3i12B1 ILE 347 H -0.08 0.50 -0.18 -0.55 8.25 7.95 3i12B1 ILE 347 HA -0.15 0.01 0.37 -0.75 4.18 3.66 3i12B1 ILE 347 HB -0.11 0.11 0.14 -0.04 1.89 1.99 3i12B1 ILE 347 HG12 -0.21 -0.04 -0.11 -0.04 1.49 1.08 3i12B1 ILE 347 HG13 -0.12 0.03 -0.01 -0.04 1.21 1.07 3i12B1 ILE 347 HG23 -0.15 -0.01 -0.17 -0.04 0.93 0.55 3i12B1 ILE 347 HD13 -0.70 -0.02 -0.16 -0.04 0.88 -0.03 3i12B1 GLU 348 H -0.00 0.53 -0.12 -0.55 8.60 8.46 3i12B1 GLU 348 HA 0.01 0.03 0.37 -0.75 4.29 3.94 3i12B1 GLU 348 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 3i12B1 GLU 348 HB3 0.06 0.02 0.08 -0.04 1.99 2.11 3i12B1 GLU 348 HG2 -0.00 0.16 0.23 -0.04 2.34 2.69 3i12B1 GLU 348 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 3i12B1 LEU 349 H -0.05 0.55 -0.19 -0.55 8.37 8.14 3i12B1 LEU 349 HA -0.03 -0.02 0.43 -0.75 4.35 3.98 3i12B1 LEU 349 HB2 -0.07 0.14 0.17 -0.04 1.64 1.84 3i12B1 LEU 349 HB3 -0.04 -0.10 -0.00 -0.04 1.64 1.45 3i12B1 LEU 349 HG -0.04 0.12 0.06 -0.04 1.64 1.74 3i12B1 LEU 349 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3i12B1 LEU 349 HD23 -0.02 -0.04 0.01 -0.04 0.89 0.81 3i12B1 ALA 350 H -0.10 0.58 -0.11 -0.55 8.40 8.22 3i12B1 ALA 350 HA -0.15 0.07 0.48 -0.75 4.34 3.99 3i12B1 ALA 350 HB3 -0.14 0.02 -0.14 -0.04 1.41 1.10 3i12B1 LEU 351 H -0.05 0.45 -0.23 -0.55 8.37 7.99 3i12B1 LEU 351 HA -0.01 0.06 0.52 -0.75 4.35 4.17 3i12B1 LEU 351 HB2 -0.00 0.07 0.15 -0.04 1.64 1.82 3i12B1 LEU 351 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 3i12B1 LEU 351 HG -0.03 0.12 -0.01 -0.04 1.64 1.68 3i12B1 LEU 351 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 3i12B1 LEU 351 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 3i12B1 GLU 352 H -0.02 0.68 0.05 -0.55 8.60 8.76 3i12B1 GLU 352 HA 0.00 0.01 0.51 -0.75 4.29 4.06 3i12B1 GLU 352 HB2 -0.02 0.07 0.21 -0.04 2.09 2.31 3i12B1 GLU 352 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.92 3i12B1 GLU 352 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 3i12B1 GLU 352 HG3 -0.01 0.16 0.14 -0.04 2.34 2.59 3i12B1 ARG 353 H -0.04 0.67 -0.10 -0.55 8.46 8.44 3i12B1 ARG 353 HA -0.04 -0.03 0.53 -0.75 4.34 4.05 3i12B1 ARG 353 HB2 -0.07 -0.01 0.15 -0.04 1.90 1.93 3i12B1 ARG 353 HB3 -0.11 0.13 0.14 -0.04 1.80 1.91 3i12B1 ARG 353 HG2 -0.10 0.01 -0.09 -0.04 1.67 1.45 3i12B1 ARG 353 HG3 -0.06 -0.06 0.07 -0.04 1.67 1.58 3i12B1 ARG 353 HD2 -0.07 -0.02 -0.00 -0.04 3.22 3.08 3i12B1 ARG 353 HD3 -0.07 -0.08 0.02 -0.04 3.22 3.05 3i12B1 HIS 354 H 0.03 0.60 -0.06 -0.55 8.41 8.44 3i12B1 HIS 354 HA -0.08 -0.01 0.46 -0.75 4.63 4.25 3i12B1 HIS 354 HB2 -0.10 0.04 0.23 -0.04 3.26 3.39 3i12B1 HIS 354 HB3 -0.05 0.08 0.23 -0.04 3.20 3.42 3i12B1 HIS 354 HD2 -0.00 -0.03 -0.09 -0.04 6.97 6.80 3i12B1 HIS 354 HE1 0.04 0.03 -0.18 -0.04 7.75 7.60 3i12B1 THR 355 H 0.05 0.58 -0.15 -0.55 8.28 8.21 3i12B1 THR 355 HA -0.02 0.02 0.39 -0.75 4.39 4.02 3i12B1 THR 355 HB 0.01 0.07 0.19 -0.04 4.32 4.54 3i12B1 THR 355 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 3i12B1 ALA 356 H -0.03 0.64 0.01 -0.55 8.40 8.48 3i12B1 ALA 356 HA -0.03 -0.02 0.47 -0.75 4.34 4.01 3i12B1 ALA 356 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.48 3i12B1 ASN 357 H -0.10 0.50 -0.31 -0.55 8.53 8.07 3i12B1 ASN 357 HA -0.06 -0.02 0.34 -0.75 4.76 4.27 3i12B1 ASN 357 HB2 -0.17 0.14 0.18 -0.04 2.88 2.99 3i12B1 ASN 357 HB3 -0.10 -0.05 0.01 -0.04 2.79 2.62 3i12B1 ASN 357 HD21 -0.07 -0.09 -0.03 -0.04 7.03 6.79 3i12B1 ASN 357 HD22 -0.08 0.02 -0.03 -0.04 7.74 7.61 3i12B1 ASN 358 H -0.18 0.54 0.02 -0.55 8.53 8.36 3i12B1 ASN 358 HA -0.09 0.04 0.52 -0.75 4.76 4.47 3i12B1 ASN 358 HB2 -0.10 0.07 0.16 -0.04 2.88 2.97 3i12B1 ASN 358 HB3 -0.07 -0.08 0.10 -0.04 2.79 2.70 3i12B1 ASN 358 HD21 -0.19 -0.01 -0.01 -0.04 7.03 6.77 3i12B1 ASN 358 HD22 -0.05 -0.06 -0.00 -0.04 7.74 7.58 3i12B1 ALA 359 H -0.05 0.35 -0.41 -0.55 8.40 7.74 3i12B1 ALA 359 HA -0.03 0.02 0.46 -0.75 4.34 4.04 3i12B1 ALA 359 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40 3i12B1 LEU 360 H -0.04 0.38 -0.36 -0.55 8.37 7.81 3i12B1 LEU 360 HA -0.02 -0.08 0.51 -0.75 4.35 4.01 3i12B1 LEU 360 HB2 -0.03 0.20 0.15 -0.04 1.64 1.92 3i12B1 LEU 360 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.63 3i12B1 LEU 360 HG -0.03 0.15 0.12 -0.04 1.64 1.84 3i12B1 LEU 360 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.89 3i12B1 LEU 360 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 3i12B1 LYS 361 H -0.01 0.03 0.20 -0.55 8.42 8.08 3i12B1 LYS 361 HA -0.01 0.13 0.61 -0.75 4.32 4.29 3i12B1 LYS 361 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 3i12B1 LYS 361 HB3 -0.01 -0.16 -0.02 -0.04 1.79 1.56 3i12B1 LYS 361 HG2 -0.01 -0.10 0.08 -0.04 1.46 1.39 3i12B1 LYS 361 HG3 -0.01 0.16 0.03 -0.04 1.46 1.60 3i12B1 LYS 361 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.65 3i12B1 LYS 361 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 3i12B1 LYS 361 HE2 -0.01 0.08 0.04 -0.04 2.99 3.06 3i12B1 LYS 361 HE3 -0.01 0.01 0.08 -0.04 2.99 3.03 3i12B1 THR 362 H -0.01 0.07 0.17 -0.55 8.28 7.97 3i12B1 THR 362 HA -0.00 0.22 0.81 -0.75 4.39 4.67 3i12B1 THR 362 HB -0.00 0.11 0.03 -0.04 4.32 4.43 3i12B1 THR 362 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.21 3i12B1 THR 363 H -0.00 -0.01 0.02 -0.55 8.28 7.75 3i12B1 THR 363 HA -0.00 0.18 0.18 -0.75 4.39 4.00 3i12B1 THR 363 HB -0.00 -0.00 0.07 -0.04 4.32 4.35 3i12B1 THR 363 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12