============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 4 0.840 70.027 25.852 47.119 -99.200 -91.000 TYR 5 0.840 70.637 23.946 41.482 -99.200 -91.000 HIS 42 0.900 82.289 6.273 47.283 -99.200 -91.000 TYR 45 0.840 87.498 0.350 49.889 -99.200 -91.000 HIS 49 0.900 83.134 5.916 41.929 -99.200 -91.000 HIS 53 0.900 74.767 6.037 45.593 -99.200 -91.000 HIS 56 0.900 68.432 3.976 39.927 -99.200 -91.000 HIS 61 0.900 62.206 13.742 35.552 -99.200 -91.000 TYR 68 0.840 75.173 22.597 39.492 -99.200 -91.000 HIS 76 0.900 90.663 4.208 38.030 -99.200 -91.000 TYR 77 0.840 86.552 3.821 29.686 -99.200 -91.000 PHE 96 1.000 77.215 24.202 35.918 -99.200 -91.000 PHE 137 1.000 91.488 11.291 47.096 -99.200 -91.000 HIS 139 0.900 100.072 15.928 52.133 -99.200 -91.000 PHE 140 1.000 98.295 8.687 48.775 -99.200 -91.000 TYR 147 0.840 96.733 16.039 56.616 -99.200 -91.000 TRP 169 1.040 96.154 10.601 88.008 -99.200 -91.000 TRP6 169 1.020 97.698 10.170 89.751 -99.200 -91.000 TYR 182 0.840 92.235 14.537 65.816 -99.200 -91.000 HIS 186 0.900 94.920 11.074 61.029 -99.200 -91.000 TRP 240 1.040 101.960 -2.931 57.811 -99.200 -91.000 TRP6 240 1.020 101.438 -1.488 56.005 -99.200 -91.000 PHE 242 1.000 108.244 1.411 57.714 -99.200 -91.000 PHE 258 1.000 103.763 -14.483 67.600 -99.200 -91.000 PHE 263 1.000 106.889 -2.411 55.063 -99.200 -91.000 TYR 288 0.840 96.446 10.471 66.240 -99.200 -91.000 HIS 296 0.900 105.009 13.511 68.719 -99.200 -91.000 PHE 299 1.000 106.882 11.438 61.418 -99.200 -91.000 PHE 305 1.000 105.140 19.888 61.271 -99.200 -91.000 PHE 310 1.000 102.596 19.983 70.704 -99.200 -91.000 TYR 311 0.840 94.296 16.582 72.747 -99.200 -91.000 PHE 312 1.000 100.450 23.032 75.570 -99.200 -91.000 HIS 321 0.900 118.570 16.519 84.854 -99.200 -91.000 PHE 331 1.000 113.660 23.486 63.334 -99.200 -91.000 PHE 342 1.000 99.068 28.760 68.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3zC1 MET 1 HA -0.26 0.01 0.21 -0.75 4.52 3.72 2b3zC1 MET 1 HB2 -0.10 0.00 0.04 -0.04 2.15 2.06 2b3zC1 MET 1 HB3 -0.22 0.03 -0.13 -0.04 2.03 1.68 2b3zC1 MET 1 HG2 -0.14 0.01 0.04 -0.04 2.63 2.50 2b3zC1 MET 1 HG3 -0.12 0.06 0.00 -0.04 2.56 2.46 2b3zC1 MET 1 HE3 -0.25 0.00 0.02 -0.04 2.10 1.83 2b3zC1 GLU 2 H -0.06 0.26 0.11 -0.55 8.60 8.36 2b3zC1 GLU 2 HA -0.07 0.11 0.48 -0.75 4.29 4.06 2b3zC1 GLU 2 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 2b3zC1 GLU 2 HB3 0.05 0.00 -0.04 -0.04 1.99 1.96 2b3zC1 GLU 2 HG2 -0.74 0.04 -0.02 -0.04 2.34 1.57 2b3zC1 GLU 2 HG3 -0.08 0.00 -0.02 -0.04 2.34 2.20 2b3zC1 GLU 3 H -0.04 0.20 -0.12 -0.55 8.60 8.09 2b3zC1 GLU 3 HA 0.00 0.04 0.28 -0.75 4.29 3.85 2b3zC1 GLU 3 HB2 -0.01 0.05 0.10 -0.04 2.09 2.18 2b3zC1 GLU 3 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 2b3zC1 GLU 3 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.29 2b3zC1 GLU 3 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.26 2b3zC1 TYR 4 H -0.04 0.15 -0.33 -0.55 8.29 7.52 2b3zC1 TYR 4 HA -0.12 0.05 0.34 -0.75 4.56 4.06 2b3zC1 TYR 4 HB2 -0.22 0.01 0.08 -0.04 3.06 2.88 2b3zC1 TYR 4 HB3 -0.50 0.16 0.11 -0.04 2.98 2.70 2b3zC1 TYR 4 HD2 -0.18 0.01 -0.18 -0.04 7.15 6.76 2b3zC1 TYR 4 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 2b3zC1 TYR 5 H -0.29 0.53 -0.20 -0.55 8.29 7.78 2b3zC1 TYR 5 HA -0.16 0.02 0.34 -0.75 4.56 4.01 2b3zC1 TYR 5 HB2 -1.28 0.06 0.12 -0.04 3.06 1.93 2b3zC1 TYR 5 HB3 -1.32 -0.02 -0.02 -0.04 2.98 1.57 2b3zC1 TYR 5 HD2 -0.27 -0.05 -0.09 -0.04 7.15 6.71 2b3zC1 TYR 5 HE2 -0.06 -0.01 -0.12 -0.04 6.85 6.62 2b3zC1 MET 6 H -0.08 0.69 -0.22 -0.55 8.47 8.32 2b3zC1 MET 6 HA 0.10 -0.01 0.37 -0.75 4.52 4.23 2b3zC1 MET 6 HB2 0.08 0.11 0.02 -0.04 2.15 2.31 2b3zC1 MET 6 HB3 0.06 -0.01 -0.17 -0.04 2.03 1.87 2b3zC1 MET 6 HG2 0.41 -0.02 -0.08 -0.04 2.63 2.89 2b3zC1 MET 6 HG3 0.17 -0.01 -0.16 -0.04 2.56 2.52 2b3zC1 MET 6 HE3 0.07 0.02 -0.01 -0.04 2.10 2.14 2b3zC1 LYS 7 H -0.09 0.57 -0.23 -0.55 8.42 8.11 2b3zC1 LYS 7 HA -0.05 -0.01 0.46 -0.75 4.32 3.97 2b3zC1 LYS 7 HB2 -0.11 0.01 0.09 -0.04 1.87 1.83 2b3zC1 LYS 7 HB3 -0.25 0.15 0.19 -0.04 1.79 1.84 2b3zC1 LYS 7 HG2 -0.14 -0.01 -0.02 -0.04 1.46 1.25 2b3zC1 LYS 7 HG3 -0.15 -0.01 -0.19 -0.04 1.46 1.07 2b3zC1 LYS 7 HD2 -0.05 -0.04 0.12 -0.04 1.69 1.68 2b3zC1 LYS 7 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 2b3zC1 LYS 7 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 2b3zC1 LYS 7 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.90 2b3zC1 LEU 8 H -0.18 0.67 -0.05 -0.55 8.37 8.27 2b3zC1 LEU 8 HA -0.12 -0.00 0.33 -0.75 4.35 3.80 2b3zC1 LEU 8 HB2 -0.13 0.09 0.11 -0.04 1.64 1.67 2b3zC1 LEU 8 HB3 -0.01 0.11 0.04 -0.04 1.64 1.74 2b3zC1 LEU 8 HG -0.02 -0.01 -0.02 -0.04 1.64 1.56 2b3zC1 LEU 8 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.90 2b3zC1 LEU 8 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2b3zC1 ALA 9 H -0.01 0.46 -0.37 -0.55 8.40 7.93 2b3zC1 ALA 9 HA 0.02 0.02 0.24 -0.75 4.34 3.87 2b3zC1 ALA 9 HB3 0.07 0.04 -0.13 -0.04 1.41 1.35 2b3zC1 LEU 10 H -0.01 0.45 -0.38 -0.55 8.37 7.87 2b3zC1 LEU 10 HA 0.00 -0.00 0.49 -0.75 4.35 4.09 2b3zC1 LEU 10 HB2 -0.03 0.20 0.24 -0.04 1.64 2.02 2b3zC1 LEU 10 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.52 2b3zC1 LEU 10 HG 0.01 0.22 0.08 -0.04 1.64 1.91 2b3zC1 LEU 10 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2b3zC1 LEU 10 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2b3zC1 ASP 11 H -0.04 0.56 0.01 -0.55 8.40 8.38 2b3zC1 ASP 11 HA -0.03 0.02 0.40 -0.75 4.63 4.27 2b3zC1 ASP 11 HB2 -0.05 0.10 0.10 -0.04 2.71 2.82 2b3zC1 ASP 11 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.61 2b3zC1 LEU 12 H -0.01 0.51 -0.25 -0.55 8.37 8.07 2b3zC1 LEU 12 HA -0.01 0.05 0.38 -0.75 4.35 4.02 2b3zC1 LEU 12 HB2 0.01 0.03 0.12 -0.04 1.64 1.75 2b3zC1 LEU 12 HB3 0.01 0.02 -0.11 -0.04 1.64 1.52 2b3zC1 LEU 12 HG -0.00 -0.02 -0.08 -0.04 1.64 1.50 2b3zC1 LEU 12 HD13 -0.01 0.09 -0.06 -0.04 0.93 0.90 2b3zC1 LEU 12 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 2b3zC1 ALA 13 H -0.00 0.32 -0.41 -0.55 8.40 7.76 2b3zC1 ALA 13 HA 0.01 0.00 0.21 -0.75 4.34 3.81 2b3zC1 ALA 13 HB3 -0.00 0.05 -0.03 -0.04 1.41 1.39 2b3zC1 LYS 14 H -0.01 0.50 -0.14 -0.55 8.42 8.21 2b3zC1 LYS 14 HA -0.02 -0.01 0.36 -0.75 4.32 3.90 2b3zC1 LYS 14 HB2 -0.02 0.17 0.13 -0.04 1.87 2.11 2b3zC1 LYS 14 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.68 2b3zC1 LYS 14 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 2b3zC1 LYS 14 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.35 2b3zC1 LYS 14 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 2b3zC1 LYS 14 HD3 -0.02 -0.00 0.07 -0.04 1.68 1.69 2b3zC1 LYS 14 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2b3zC1 LYS 14 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2b3zC1 GLN 15 H -0.01 0.31 -0.57 -0.55 8.47 7.65 2b3zC1 GLN 15 HA -0.02 0.01 0.29 -0.75 4.36 3.88 2b3zC1 GLN 15 HB2 -0.02 0.21 0.12 -0.04 2.15 2.42 2b3zC1 GLN 15 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.89 2b3zC1 GLN 15 HG2 -0.02 -0.06 0.00 -0.04 2.40 2.28 2b3zC1 GLN 15 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.36 2b3zC1 GLN 15 HE21 -0.02 -0.05 -0.06 -0.04 6.97 6.80 2b3zC1 GLN 15 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 2b3zC1 GLY 16 H -0.01 0.46 -0.52 -0.55 8.43 7.80 2b3zC1 GLY 16 HA2 -0.04 0.09 0.59 -0.51 4.01 4.15 2b3zC1 GLY 16 HA3 -0.02 0.14 0.30 -0.51 4.01 3.92 2b3zC1 GLU 17 H -0.03 0.47 -0.11 -0.55 8.60 8.39 2b3zC1 GLU 17 HA -0.04 -0.16 0.40 -0.75 4.29 3.74 2b3zC1 GLU 17 HB2 -0.03 0.12 0.22 -0.04 2.09 2.36 2b3zC1 GLU 17 HB3 -0.03 0.02 0.03 -0.04 1.99 1.96 2b3zC1 GLU 17 HG2 -0.03 -0.05 -0.05 -0.04 2.34 2.17 2b3zC1 GLU 17 HG3 -0.04 0.03 -0.29 -0.04 2.34 2.00 2b3zC1 GLY 18 H -0.05 0.03 0.15 -0.55 8.43 8.02 2b3zC1 GLY 18 HA2 -0.05 -0.06 0.41 -0.51 4.01 3.79 2b3zC1 GLY 18 HA3 -0.05 0.05 0.40 -0.51 4.01 3.90 2b3zC1 GLN 19 H -0.05 -0.17 0.06 -0.55 8.47 7.76 2b3zC1 GLN 19 HA -0.03 0.12 0.79 -0.75 4.36 4.48 2b3zC1 GLN 19 HB2 -0.05 0.13 0.09 -0.04 2.15 2.28 2b3zC1 GLN 19 HB3 -0.04 -0.06 0.26 -0.04 2.02 2.14 2b3zC1 GLN 19 HG2 -0.03 -0.07 0.01 -0.04 2.40 2.26 2b3zC1 GLN 19 HG3 -0.04 0.41 -0.48 -0.04 2.39 2.24 2b3zC1 GLN 19 HE21 -0.03 -0.10 0.02 -0.04 6.97 6.83 2b3zC1 GLN 19 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.56 2b3zC1 THR 20 H -0.05 -0.17 0.11 -0.55 8.28 7.62 2b3zC1 THR 20 HA -0.04 0.06 0.63 -0.75 4.39 4.29 2b3zC1 THR 20 HB 0.04 -0.12 -0.19 -0.04 4.32 4.01 2b3zC1 THR 20 HG23 -0.18 -0.00 -0.45 -0.04 1.22 0.55 2b3zC1 GLU 21 H -0.06 -0.05 -0.10 -0.55 8.60 7.85 2b3zC1 GLU 21 HA -0.09 0.06 0.27 -0.75 4.29 3.77 2b3zC1 GLU 21 HB2 -0.17 0.04 0.09 -0.04 2.09 2.00 2b3zC1 GLU 21 HB3 -0.11 0.10 -0.05 -0.04 1.99 1.89 2b3zC1 GLU 21 HG2 -0.16 -0.09 -0.80 -0.04 2.34 1.25 2b3zC1 GLU 21 HG3 -0.55 -0.26 0.15 -0.04 2.34 1.64 2b3zC1 SER 22 H -0.32 0.08 0.26 -0.55 8.46 7.94 2b3zC1 SER 22 HA -0.07 0.02 0.40 -0.75 4.49 4.08 2b3zC1 SER 22 HB2 -0.20 0.01 0.16 -0.04 3.95 3.88 2b3zC1 SER 22 HB3 -0.22 -0.07 0.19 -0.04 3.93 3.80 2b3zC1 ASN 23 H 0.05 0.14 0.04 -0.55 8.53 8.21 2b3zC1 ASN 23 HA 0.07 -0.01 0.35 -0.75 4.76 4.42 2b3zC1 ASN 23 HB2 0.32 0.00 -0.06 -0.04 2.88 3.10 2b3zC1 ASN 23 HB3 0.20 -0.01 0.05 -0.04 2.79 2.99 2b3zC1 ASN 23 HD21 0.46 -0.03 0.08 -0.04 7.03 7.49 2b3zC1 ASN 23 HD22 0.23 0.04 0.04 -0.04 7.74 8.00 2b3zC1 PRO 24 HA -0.29 0.15 0.53 -0.51 4.44 4.32 2b3zC1 PRO 24 HB2 -0.61 0.04 -0.02 -0.04 2.28 1.65 2b3zC1 PRO 24 HB3 -2.17 0.04 0.07 -0.04 2.02 -0.07 2b3zC1 PRO 24 HG2 -0.39 -0.05 -0.13 -0.04 2.03 1.42 2b3zC1 PRO 24 HG3 -0.76 -0.00 -0.01 -0.04 2.03 1.22 2b3zC1 PRO 24 HD2 -0.21 0.01 0.17 -0.04 3.68 3.61 2b3zC1 PRO 24 HD3 -0.40 0.16 0.17 -0.04 3.65 3.54 2b3zC1 LEU 25 H -0.13 0.14 0.09 -0.55 8.37 7.92 2b3zC1 LEU 25 HA 0.01 0.14 0.65 -0.75 4.35 4.40 2b3zC1 LEU 25 HB2 -0.05 0.01 0.09 -0.04 1.64 1.66 2b3zC1 LEU 25 HB3 -0.02 -0.03 -0.14 -0.04 1.64 1.41 2b3zC1 LEU 25 HG -0.02 0.18 -0.04 -0.04 1.64 1.73 2b3zC1 LEU 25 HD13 -0.03 0.01 -0.24 -0.04 0.93 0.63 2b3zC1 LEU 25 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.83 2b3zC1 VAL 26 H 0.04 0.19 0.27 -0.55 8.24 8.19 2b3zC1 VAL 26 HA -0.03 0.18 0.93 -0.75 4.13 4.46 2b3zC1 VAL 26 HB -0.05 -0.15 0.05 -0.04 2.12 1.92 2b3zC1 VAL 26 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.85 2b3zC1 VAL 26 HG23 -0.16 0.08 -0.33 -0.04 0.95 0.50 2b3zC1 GLY 27 H 0.01 0.08 0.25 -0.55 8.43 8.22 2b3zC1 GLY 27 HA2 0.04 0.32 1.12 -0.51 4.01 4.98 2b3zC1 GLY 27 HA3 0.03 0.45 0.49 -0.51 4.01 4.46 2b3zC1 ALA 28 H 0.06 0.88 0.31 -0.55 8.40 9.10 2b3zC1 ALA 28 HA 0.08 0.43 1.06 -0.75 4.34 5.16 2b3zC1 ALA 28 HB3 0.06 -0.02 -0.27 -0.04 1.41 1.14 2b3zC1 VAL 29 H 0.12 0.46 0.26 -0.55 8.24 8.53 2b3zC1 VAL 29 HA 0.03 0.40 1.02 -0.75 4.13 4.83 2b3zC1 VAL 29 HB -0.00 0.08 0.13 -0.04 2.12 2.29 2b3zC1 VAL 29 HG13 0.04 0.00 -0.21 -0.04 0.97 0.76 2b3zC1 VAL 29 HG23 -0.13 -0.03 -0.14 -0.04 0.95 0.62 2b3zC1 VAL 30 H 0.02 0.52 0.21 -0.55 8.24 8.44 2b3zC1 VAL 30 HA 0.06 0.19 0.93 -0.75 4.13 4.55 2b3zC1 VAL 30 HB 0.03 -0.08 0.05 -0.04 2.12 2.08 2b3zC1 VAL 30 HG13 0.03 0.05 -0.23 -0.04 0.97 0.78 2b3zC1 VAL 30 HG23 0.05 -0.01 -0.22 -0.04 0.95 0.72 2b3zC1 VAL 31 H 0.03 0.50 0.21 -0.55 8.24 8.43 2b3zC1 VAL 31 HA -0.13 0.30 1.04 -0.75 4.13 4.59 2b3zC1 VAL 31 HB -0.66 -0.02 -0.21 -0.04 2.12 1.19 2b3zC1 VAL 31 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.96 2b3zC1 VAL 31 HG23 -0.17 -0.03 -0.33 -0.04 0.95 0.38 2b3zC1 LYS 32 H -0.05 0.85 0.27 -0.55 8.42 8.94 2b3zC1 LYS 32 HA 0.02 0.10 0.88 -0.75 4.32 4.56 2b3zC1 LYS 32 HB2 0.02 0.14 -0.13 -0.04 1.87 1.87 2b3zC1 LYS 32 HB3 -0.05 -0.02 0.06 -0.04 1.79 1.74 2b3zC1 LYS 32 HG2 0.05 -0.00 0.01 -0.04 1.46 1.47 2b3zC1 LYS 32 HG3 -0.00 -0.10 -0.19 -0.04 1.46 1.13 2b3zC1 LYS 32 HD2 0.03 -0.17 0.03 -0.04 1.69 1.54 2b3zC1 LYS 32 HD3 0.05 0.31 -0.11 -0.04 1.68 1.89 2b3zC1 LYS 32 HE2 0.04 -0.18 -0.01 -0.04 2.99 2.79 2b3zC1 LYS 32 HE3 0.04 0.09 -0.02 -0.04 2.99 3.06 2b3zC1 ASP 33 H 0.02 0.23 0.13 -0.55 8.40 8.24 2b3zC1 ASP 33 HA 0.02 0.03 0.34 -0.75 4.63 4.27 2b3zC1 ASP 33 HB2 -0.03 0.14 -0.01 -0.04 2.71 2.78 2b3zC1 ASP 33 HB3 -0.00 -0.01 0.19 -0.04 2.70 2.84 2b3zC1 GLY 34 H 0.04 0.04 -0.28 -0.55 8.43 7.69 2b3zC1 GLY 34 HA2 0.09 -0.05 0.20 -0.51 4.01 3.75 2b3zC1 GLY 34 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 2b3zC1 GLN 35 H -0.02 0.48 -0.51 -0.55 8.47 7.88 2b3zC1 GLN 35 HA -0.00 0.14 1.02 -0.75 4.36 4.76 2b3zC1 GLN 35 HB2 -0.08 0.03 -0.03 -0.04 2.15 2.03 2b3zC1 GLN 35 HB3 -0.05 -0.02 0.01 -0.04 2.02 1.92 2b3zC1 GLN 35 HG2 -0.02 -0.01 -0.40 -0.04 2.40 1.93 2b3zC1 GLN 35 HG3 -0.04 0.17 -0.06 -0.04 2.39 2.42 2b3zC1 GLN 35 HE21 -0.07 -0.05 -0.02 -0.04 6.97 6.79 2b3zC1 GLN 35 HE22 -0.11 0.03 -0.03 -0.04 7.69 7.55 2b3zC1 ILE 36 H -0.01 0.15 0.13 -0.55 8.25 7.97 2b3zC1 ILE 36 HA -0.10 0.12 0.63 -0.75 4.18 4.07 2b3zC1 ILE 36 HB 0.01 0.01 0.12 -0.04 1.89 1.99 2b3zC1 ILE 36 HG12 -0.12 -0.00 -0.09 -0.04 1.49 1.24 2b3zC1 ILE 36 HG13 0.07 -0.02 0.01 -0.04 1.21 1.22 2b3zC1 ILE 36 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.75 2b3zC1 ILE 36 HD13 0.20 -0.00 -0.04 -0.04 0.88 1.00 2b3zC1 VAL 37 H -0.04 0.58 0.42 -0.55 8.24 8.65 2b3zC1 VAL 37 HA -0.00 0.16 0.81 -0.75 4.13 4.35 2b3zC1 VAL 37 HB -0.08 0.01 -0.09 -0.04 2.12 1.92 2b3zC1 VAL 37 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 2b3zC1 VAL 37 HG23 0.17 -0.03 0.04 -0.04 0.95 1.08 2b3zC1 GLY 38 H 0.00 0.19 0.22 -0.55 8.43 8.30 2b3zC1 GLY 38 HA2 0.04 0.17 0.63 -0.51 4.01 4.34 2b3zC1 GLY 38 HA3 0.04 0.10 0.31 -0.51 4.01 3.95 2b3zC1 MET 39 H 0.05 0.33 0.16 -0.55 8.47 8.46 2b3zC1 MET 39 HA 0.04 0.31 1.05 -0.75 4.52 5.16 2b3zC1 MET 39 HB2 0.02 0.00 0.04 -0.04 2.15 2.17 2b3zC1 MET 39 HB3 0.02 0.02 0.01 -0.04 2.03 2.04 2b3zC1 MET 39 HG2 0.02 0.04 0.01 -0.04 2.63 2.65 2b3zC1 MET 39 HG3 0.02 -0.10 -0.54 -0.04 2.56 1.89 2b3zC1 MET 39 HE3 0.02 0.01 -0.10 -0.04 2.10 1.98 2b3zC1 GLY 40 H 0.05 0.70 0.43 -0.55 8.43 9.07 2b3zC1 GLY 40 HA2 0.06 0.19 0.78 -0.51 4.01 4.52 2b3zC1 GLY 40 HA3 0.14 0.03 0.36 -0.51 4.01 4.03 2b3zC1 ALA 41 H 0.13 0.39 0.25 -0.55 8.40 8.63 2b3zC1 ALA 41 HA 0.08 0.31 0.79 -0.75 4.34 4.77 2b3zC1 ALA 41 HB3 0.02 0.01 -0.17 -0.04 1.41 1.23 2b3zC1 HIS 42 H 0.15 0.30 0.28 -0.55 8.41 8.59 2b3zC1 HIS 42 HA 0.13 0.17 0.72 -0.75 4.63 4.90 2b3zC1 HIS 42 HB2 0.02 -0.21 0.20 -0.04 3.26 3.23 2b3zC1 HIS 42 HB3 0.01 0.06 0.22 -0.04 3.20 3.44 2b3zC1 HIS 42 HD2 0.01 0.19 -0.14 -0.04 6.97 6.98 2b3zC1 HIS 42 HE1 0.09 0.19 -0.03 -0.04 7.75 7.96 2b3zC1 LEU 43 H 0.09 0.17 0.14 -0.55 8.37 8.22 2b3zC1 LEU 43 HA -0.06 0.22 0.81 -0.75 4.35 4.57 2b3zC1 LEU 43 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.60 2b3zC1 LEU 43 HB3 -0.04 0.05 -0.00 -0.04 1.64 1.60 2b3zC1 LEU 43 HG -0.04 0.08 -0.15 -0.04 1.64 1.49 2b3zC1 LEU 43 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 2b3zC1 LEU 43 HD23 -0.03 0.03 -0.37 -0.04 0.89 0.48 2b3zC1 LYS 44 H -0.21 0.08 0.06 -0.55 8.42 7.80 2b3zC1 LYS 44 HA -0.09 0.54 0.83 -0.75 4.32 4.84 2b3zC1 LYS 44 HB2 -0.02 -0.14 0.00 -0.04 1.87 1.67 2b3zC1 LYS 44 HB3 -0.01 0.07 0.07 -0.04 1.79 1.88 2b3zC1 LYS 44 HG2 -0.04 0.37 -0.06 -0.04 1.46 1.70 2b3zC1 LYS 44 HG3 -0.02 -0.13 -0.23 -0.04 1.46 1.05 2b3zC1 LYS 44 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2b3zC1 LYS 44 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.58 2b3zC1 LYS 44 HE2 0.01 -0.01 0.11 -0.04 2.99 3.06 2b3zC1 LYS 44 HE3 -0.01 0.12 0.13 -0.04 2.99 3.19 2b3zC1 TYR 45 H 0.09 0.34 0.24 -0.55 8.29 8.42 2b3zC1 TYR 45 HA 0.01 -0.00 0.50 -0.75 4.56 4.31 2b3zC1 TYR 45 HB2 -0.01 0.06 0.04 -0.04 3.06 3.10 2b3zC1 TYR 45 HB3 -0.01 0.03 0.12 -0.04 2.98 3.08 2b3zC1 TYR 45 HD2 0.05 -0.01 0.09 -0.04 7.15 7.24 2b3zC1 TYR 45 HE2 0.05 -0.00 0.03 -0.04 6.85 6.90 2b3zC1 GLY 46 H -0.01 0.10 0.22 -0.55 8.43 8.20 2b3zC1 GLY 46 HA2 -0.26 -0.03 0.37 -0.51 4.01 3.58 2b3zC1 GLY 46 HA3 -0.44 0.07 0.40 -0.51 4.01 3.54 2b3zC1 GLU 47 H 0.05 0.35 -0.58 -0.55 8.60 7.88 2b3zC1 GLU 47 HA -0.05 0.18 0.85 -0.75 4.29 4.52 2b3zC1 GLU 47 HB2 0.01 0.11 -0.02 -0.04 2.09 2.15 2b3zC1 GLU 47 HB3 0.03 -0.14 0.14 -0.04 1.99 1.97 2b3zC1 GLU 47 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.23 2b3zC1 GLU 47 HG3 -0.04 0.15 -0.20 -0.04 2.34 2.21 2b3zC1 ALA 48 H -0.05 0.11 0.13 -0.55 8.40 8.04 2b3zC1 ALA 48 HA -0.21 -0.04 0.37 -0.75 4.34 3.70 2b3zC1 ALA 48 HB3 -0.37 0.00 0.10 -0.04 1.41 1.10 2b3zC1 HIS 49 H -0.17 0.02 0.16 -0.55 8.41 7.87 2b3zC1 HIS 49 HA -0.18 0.22 0.52 -0.75 4.63 4.44 2b3zC1 HIS 49 HB2 -0.12 -0.07 0.10 -0.04 3.26 3.13 2b3zC1 HIS 49 HB3 -0.13 -0.15 0.13 -0.04 3.20 3.00 2b3zC1 HIS 49 HD2 -0.71 0.14 -0.03 -0.04 6.97 6.33 2b3zC1 HIS 49 HE1 -0.12 -0.02 -0.00 -0.04 7.75 7.57 2b3zC1 ALA 50 H 0.04 0.16 0.02 -0.55 8.40 8.07 2b3zC1 ALA 50 HA 0.23 0.19 0.17 -0.75 4.34 4.18 2b3zC1 ALA 50 HB3 0.07 0.05 -0.32 -0.04 1.41 1.17 2b3zC1 GLU 51 H 0.03 0.08 -0.16 -0.55 8.60 8.00 2b3zC1 GLU 51 HA 0.05 0.08 0.20 -0.75 4.29 3.87 2b3zC1 GLU 51 HB2 0.02 -0.05 -0.04 -0.04 2.09 1.98 2b3zC1 GLU 51 HB3 0.02 0.11 -0.07 -0.04 1.99 2.01 2b3zC1 GLU 51 HG2 0.00 0.07 -0.08 -0.04 2.34 2.30 2b3zC1 GLU 51 HG3 0.01 0.04 -0.08 -0.04 2.34 2.27 2b3zC1 VAL 52 H 0.00 0.02 -0.56 -0.55 8.24 7.15 2b3zC1 VAL 52 HA -0.00 0.09 0.31 -0.75 4.13 3.78 2b3zC1 VAL 52 HB -0.20 0.11 0.04 -0.04 2.12 2.02 2b3zC1 VAL 52 HG13 -0.10 0.03 -0.11 -0.04 0.97 0.74 2b3zC1 VAL 52 HG23 -0.06 -0.02 -0.02 -0.04 0.95 0.82 2b3zC1 HIS 53 H -0.11 0.36 -0.14 -0.55 8.41 7.97 2b3zC1 HIS 53 HA 0.04 0.04 0.38 -0.75 4.63 4.34 2b3zC1 HIS 53 HB2 0.05 -0.03 0.20 -0.04 3.26 3.44 2b3zC1 HIS 53 HB3 0.04 0.08 0.06 -0.04 3.20 3.34 2b3zC1 HIS 53 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.94 2b3zC1 HIS 53 HE1 0.06 -0.01 0.07 -0.04 7.75 7.82 2b3zC1 ALA 54 H 0.14 0.43 -0.29 -0.55 8.40 8.14 2b3zC1 ALA 54 HA 0.09 0.01 0.17 -0.75 4.34 3.86 2b3zC1 ALA 54 HB3 0.07 -0.00 -0.23 -0.04 1.41 1.21 2b3zC1 ILE 55 H 0.07 0.62 -0.13 -0.55 8.25 8.25 2b3zC1 ILE 55 HA 0.04 0.01 0.32 -0.75 4.18 3.80 2b3zC1 ILE 55 HB 0.05 0.09 0.08 -0.04 1.89 2.07 2b3zC1 ILE 55 HG12 0.02 -0.05 -0.19 -0.04 1.49 1.23 2b3zC1 ILE 55 HG13 0.03 0.03 -0.08 -0.04 1.21 1.15 2b3zC1 ILE 55 HG23 0.03 0.01 -0.24 -0.04 0.93 0.68 2b3zC1 ILE 55 HD13 0.04 0.04 -0.08 -0.04 0.88 0.83 2b3zC1 HIS 56 H 0.16 0.51 -0.24 -0.55 8.41 8.29 2b3zC1 HIS 56 HA 0.02 0.04 0.45 -0.75 4.63 4.38 2b3zC1 HIS 56 HB2 0.02 -0.02 0.09 -0.04 3.26 3.30 2b3zC1 HIS 56 HB3 0.05 0.09 0.13 -0.04 3.20 3.43 2b3zC1 HIS 56 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 2b3zC1 HIS 56 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 2b3zC1 MET 57 H 0.14 0.46 -0.10 -0.55 8.47 8.42 2b3zC1 MET 57 HA 0.07 -0.00 0.51 -0.75 4.52 4.33 2b3zC1 MET 57 HB2 0.12 -0.00 0.18 -0.04 2.15 2.41 2b3zC1 MET 57 HB3 0.08 0.03 0.28 -0.04 2.03 2.38 2b3zC1 MET 57 HG2 0.05 0.28 -0.08 -0.04 2.63 2.84 2b3zC1 MET 57 HG3 0.06 -0.05 0.09 -0.04 2.56 2.62 2b3zC1 MET 57 HE3 0.03 -0.00 0.02 -0.04 2.10 2.11 2b3zC1 ALA 58 H 0.03 0.30 -0.26 -0.55 8.40 7.92 2b3zC1 ALA 58 HA 0.07 0.27 0.45 -0.75 4.34 4.37 2b3zC1 ALA 58 HB3 0.04 -0.03 -0.11 -0.04 1.41 1.27 2b3zC1 GLY 59 H -0.08 0.31 -0.31 -0.55 8.43 7.81 2b3zC1 GLY 59 HA2 -0.13 0.06 0.33 -0.51 4.01 3.76 2b3zC1 GLY 59 HA3 -0.13 -0.02 0.39 -0.51 4.01 3.73 2b3zC1 ALA 60 H -0.17 0.13 0.23 -0.55 8.40 8.04 2b3zC1 ALA 60 HA -0.07 0.10 0.44 -0.75 4.34 4.06 2b3zC1 ALA 60 HB3 -0.14 0.00 0.13 -0.04 1.41 1.36 2b3zC1 HIS 61 H -0.17 0.49 -0.21 -0.55 8.41 7.98 2b3zC1 HIS 61 HA -0.00 0.06 0.45 -0.75 4.63 4.39 2b3zC1 HIS 61 HB2 -0.01 0.23 0.05 -0.04 3.26 3.49 2b3zC1 HIS 61 HB3 -0.00 -0.08 0.02 -0.04 3.20 3.09 2b3zC1 HIS 61 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.90 2b3zC1 HIS 61 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.69 2b3zC1 ALA 62 H 0.02 0.40 -0.58 -0.55 8.40 7.69 2b3zC1 ALA 62 HA 0.04 -0.07 0.21 -0.75 4.34 3.77 2b3zC1 ALA 62 HB3 0.01 0.00 -0.04 -0.04 1.41 1.35 2b3zC1 GLU 63 H 0.02 0.21 -0.38 -0.55 8.60 7.90 2b3zC1 GLU 63 HA 0.01 0.13 0.39 -0.75 4.29 4.07 2b3zC1 GLU 63 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 2b3zC1 GLU 63 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 2b3zC1 GLU 63 HG2 0.01 -0.09 -0.01 -0.04 2.34 2.21 2b3zC1 GLU 63 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 2b3zC1 GLY 64 H 0.02 0.84 0.31 -0.55 8.43 9.04 2b3zC1 GLY 64 HA2 0.02 0.01 0.44 -0.51 4.01 3.97 2b3zC1 GLY 64 HA3 0.02 -0.03 0.48 -0.51 4.01 3.97 2b3zC1 ALA 65 H 0.03 0.50 -0.24 -0.55 8.40 8.14 2b3zC1 ALA 65 HA 0.04 0.04 0.86 -0.75 4.34 4.53 2b3zC1 ALA 65 HB3 0.04 0.12 0.02 -0.04 1.41 1.55 2b3zC1 ASP 66 H 0.06 0.75 0.45 -0.55 8.40 9.12 2b3zC1 ASP 66 HA 0.07 0.25 1.04 -0.75 4.63 5.23 2b3zC1 ASP 66 HB2 0.19 -0.08 0.10 -0.04 2.71 2.87 2b3zC1 ASP 66 HB3 0.25 -0.02 0.10 -0.04 2.70 2.98 2b3zC1 ILE 67 H 0.04 0.46 0.37 -0.55 8.25 8.57 2b3zC1 ILE 67 HA 0.13 0.20 0.89 -0.75 4.18 4.64 2b3zC1 ILE 67 HB 0.04 0.09 -0.23 -0.04 1.89 1.75 2b3zC1 ILE 67 HG12 0.08 0.08 -0.24 -0.04 1.49 1.36 2b3zC1 ILE 67 HG13 0.07 -0.02 -0.24 -0.04 1.21 0.98 2b3zC1 ILE 67 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 2b3zC1 ILE 67 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 2b3zC1 TYR 68 H 0.30 0.63 0.31 -0.55 8.29 8.98 2b3zC1 TYR 68 HA 0.17 0.20 1.03 -0.75 4.56 5.21 2b3zC1 TYR 68 HB2 0.03 0.01 0.11 -0.04 3.06 3.17 2b3zC1 TYR 68 HB3 0.06 0.00 -0.06 -0.04 2.98 2.95 2b3zC1 TYR 68 HD2 -0.04 0.10 -0.07 -0.04 7.15 7.09 2b3zC1 TYR 68 HE2 -0.37 -0.05 -0.06 -0.04 6.85 6.33 2b3zC1 VAL 69 H 0.13 0.69 0.34 -0.55 8.24 8.84 2b3zC1 VAL 69 HA 0.08 0.38 1.01 -0.75 4.13 4.85 2b3zC1 VAL 69 HB 0.02 -0.01 0.02 -0.04 2.12 2.11 2b3zC1 VAL 69 HG13 0.04 -0.02 -0.29 -0.04 0.97 0.66 2b3zC1 VAL 69 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 2b3zC1 THR 70 H 0.04 0.43 0.28 -0.55 8.28 8.48 2b3zC1 THR 70 HA 0.05 0.07 0.53 -0.75 4.39 4.29 2b3zC1 THR 70 HB 0.01 0.08 0.12 -0.04 4.32 4.49 2b3zC1 THR 70 HG23 0.03 0.06 -0.06 -0.04 1.22 1.21 2b3zC1 LEU 71 H 0.00 0.09 -0.20 -0.55 8.37 7.72 2b3zC1 LEU 71 HA 0.01 0.22 0.82 -0.75 4.35 4.65 2b3zC1 LEU 71 HB2 -0.04 0.10 -0.24 -0.04 1.64 1.42 2b3zC1 LEU 71 HB3 -0.07 -0.10 -0.07 -0.04 1.64 1.37 2b3zC1 LEU 71 HG -0.02 0.06 -0.25 -0.04 1.64 1.38 2b3zC1 LEU 71 HD13 0.05 0.01 -0.13 -0.04 0.93 0.82 2b3zC1 LEU 71 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.58 2b3zC1 GLU 72 H 0.01 0.46 0.13 -0.55 8.60 8.65 2b3zC1 GLU 72 HA 0.00 0.05 0.30 -0.75 4.29 3.89 2b3zC1 GLU 72 HB2 0.02 0.05 0.18 -0.04 2.09 2.30 2b3zC1 GLU 72 HB3 0.02 -0.09 0.16 -0.04 1.99 2.03 2b3zC1 GLU 72 HG2 0.01 0.15 -0.33 -0.04 2.34 2.13 2b3zC1 GLU 72 HG3 0.01 0.06 -0.08 -0.04 2.34 2.28 2b3zC1 PRO 73 HA -0.05 -0.03 0.44 -0.51 4.44 4.29 2b3zC1 PRO 73 HB2 -0.01 0.04 -0.06 -0.04 2.28 2.20 2b3zC1 PRO 73 HB3 -0.02 -0.04 -0.14 -0.04 2.02 1.79 2b3zC1 PRO 73 HG2 -0.01 0.08 -0.08 -0.04 2.03 1.98 2b3zC1 PRO 73 HG3 -0.01 0.05 -0.03 -0.04 2.03 2.00 2b3zC1 PRO 73 HD2 -0.01 0.06 0.03 -0.04 3.68 3.72 2b3zC1 PRO 73 HD3 -0.01 0.12 0.03 -0.04 3.65 3.75 2b3zC1 CYS 74 H -0.08 0.05 0.18 -0.55 8.50 8.10 2b3zC1 CYS 74 HA -0.01 0.14 0.37 -0.75 4.58 4.32 2b3zC1 CYS 74 HB2 -0.01 -0.04 0.17 -0.04 2.97 3.05 2b3zC1 CYS 74 HB3 -0.13 0.11 0.17 -0.04 2.97 3.07 2b3zC1 SER 75 H 0.08 0.15 0.18 -0.55 8.46 8.32 2b3zC1 SER 75 HA -0.03 0.12 0.79 -0.75 4.49 4.62 2b3zC1 SER 75 HB2 0.12 0.06 0.10 -0.04 3.95 4.19 2b3zC1 SER 75 HB3 0.06 0.08 -0.07 -0.04 3.93 3.95 2b3zC1 HIS 76 H 0.17 -0.09 0.04 -0.55 8.41 7.99 2b3zC1 HIS 76 HA 0.06 0.06 0.43 -0.75 4.63 4.42 2b3zC1 HIS 76 HB2 0.03 -0.15 0.14 -0.04 3.26 3.24 2b3zC1 HIS 76 HB3 0.02 0.08 -0.02 -0.04 3.20 3.23 2b3zC1 HIS 76 HD2 0.06 0.03 -0.03 -0.04 6.97 6.98 2b3zC1 HIS 76 HE1 0.07 0.02 0.01 -0.04 7.75 7.81 2b3zC1 TYR 77 H 0.12 0.10 0.28 -0.55 8.29 8.24 2b3zC1 TYR 77 HA 0.03 0.20 0.81 -0.75 4.56 4.85 2b3zC1 TYR 77 HB2 -0.02 -0.02 0.18 -0.04 3.06 3.16 2b3zC1 TYR 77 HB3 -0.01 0.01 0.04 -0.04 2.98 2.97 2b3zC1 TYR 77 HD2 0.01 0.04 0.08 -0.04 7.15 7.24 2b3zC1 TYR 77 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 2b3zC1 GLY 78 H 0.14 0.23 0.09 -0.55 8.43 8.36 2b3zC1 GLY 78 HA2 0.07 0.03 0.28 -0.51 4.01 3.89 2b3zC1 GLY 78 HA3 0.05 0.16 0.95 -0.51 4.01 4.66 2b3zC1 LYS 79 H 0.04 0.18 0.04 -0.55 8.42 8.12 2b3zC1 LYS 79 HA 0.01 0.07 0.35 -0.75 4.32 4.00 2b3zC1 LYS 79 HB2 0.02 -0.01 0.11 -0.04 1.87 1.94 2b3zC1 LYS 79 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 2b3zC1 LYS 79 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 2b3zC1 LYS 79 HG3 -0.00 -0.00 0.10 -0.04 1.46 1.51 2b3zC1 LYS 79 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2b3zC1 LYS 79 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 2b3zC1 LYS 79 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.94 2b3zC1 LYS 79 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96 2b3zC1 THR 80 H 0.00 0.16 -0.67 -0.55 8.28 7.23 2b3zC1 THR 80 HA -0.02 0.11 0.40 -0.75 4.39 4.13 2b3zC1 THR 80 HB -0.06 -0.11 -0.26 -0.04 4.32 3.85 2b3zC1 THR 80 HG23 -0.07 0.04 -0.06 -0.04 1.22 1.09 2b3zC1 PRO 81 HA -0.14 0.11 0.56 -0.51 4.44 4.46 2b3zC1 PRO 81 HB2 -0.04 -0.03 -0.03 -0.04 2.28 2.14 2b3zC1 PRO 81 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 2b3zC1 PRO 81 HG2 -0.00 0.05 0.02 -0.04 2.03 2.05 2b3zC1 PRO 81 HG3 0.01 0.06 -0.00 -0.04 2.03 2.05 2b3zC1 PRO 81 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 2b3zC1 PRO 81 HD3 -0.02 0.14 0.12 -0.04 3.65 3.86 2b3zC1 PRO 82 HA -0.09 0.05 0.28 -0.51 4.44 4.17 2b3zC1 PRO 82 HB2 -0.24 -0.11 -0.01 -0.04 2.28 1.88 2b3zC1 PRO 82 HB3 -0.14 -0.17 -0.38 -0.04 2.02 1.30 2b3zC1 PRO 82 HG2 -1.34 0.12 -0.26 -0.04 2.03 0.51 2b3zC1 PRO 82 HG3 -0.50 0.59 -0.76 -0.04 2.03 1.32 2b3zC1 PRO 82 HD2 -0.74 0.03 0.13 -0.04 3.68 3.05 2b3zC1 PRO 82 HD3 -0.80 0.14 0.24 -0.04 3.65 3.19 2b3zC1 CYS 83 H 0.00 0.10 0.10 -0.55 8.50 8.16 2b3zC1 CYS 83 HA -0.01 0.09 0.31 -0.75 4.58 4.22 2b3zC1 CYS 83 HB2 -0.01 -0.07 0.10 -0.04 2.97 2.96 2b3zC1 CYS 83 HB3 0.00 0.00 -0.01 -0.04 2.97 2.93 2b3zC1 ALA 84 H -0.03 0.51 -0.32 -0.55 8.40 8.00 2b3zC1 ALA 84 HA -0.01 0.02 0.29 -0.75 4.34 3.89 2b3zC1 ALA 84 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 2b3zC1 GLU 85 H -0.06 0.32 -0.50 -0.55 8.60 7.82 2b3zC1 GLU 85 HA 0.01 0.09 0.42 -0.75 4.29 4.06 2b3zC1 GLU 85 HB2 -0.08 -0.05 0.03 -0.04 2.09 1.94 2b3zC1 GLU 85 HB3 -0.07 0.12 -0.04 -0.04 1.99 1.95 2b3zC1 GLU 85 HG2 0.02 0.00 -0.17 -0.04 2.34 2.15 2b3zC1 GLU 85 HG3 0.06 0.00 0.01 -0.04 2.34 2.36 2b3zC1 LEU 86 H -0.03 0.37 -0.15 -0.55 8.37 8.01 2b3zC1 LEU 86 HA -0.00 0.06 0.26 -0.75 4.35 3.91 2b3zC1 LEU 86 HB2 -0.00 -0.01 -0.03 -0.04 1.64 1.56 2b3zC1 LEU 86 HB3 0.00 0.02 -0.07 -0.04 1.64 1.54 2b3zC1 LEU 86 HG -0.03 0.14 -0.24 -0.04 1.64 1.47 2b3zC1 LEU 86 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2b3zC1 LEU 86 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 2b3zC1 ILE 87 H -0.00 0.48 -0.45 -0.55 8.25 7.73 2b3zC1 ILE 87 HA 0.01 0.02 0.25 -0.75 4.18 3.70 2b3zC1 ILE 87 HB -0.00 0.15 0.04 -0.04 1.89 2.03 2b3zC1 ILE 87 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.30 2b3zC1 ILE 87 HG13 0.00 0.19 -0.03 -0.04 1.21 1.33 2b3zC1 ILE 87 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 2b3zC1 ILE 87 HD13 -0.00 -0.05 -0.15 -0.04 0.88 0.64 2b3zC1 ILE 88 H 0.00 0.37 -0.16 -0.55 8.25 7.91 2b3zC1 ILE 88 HA 0.00 0.09 0.46 -0.75 4.18 3.98 2b3zC1 ILE 88 HB 0.01 0.04 0.08 -0.04 1.89 1.97 2b3zC1 ILE 88 HG12 0.02 0.12 0.15 -0.04 1.49 1.74 2b3zC1 ILE 88 HG13 0.01 0.02 -0.34 -0.04 1.21 0.86 2b3zC1 ILE 88 HG23 0.01 0.08 0.07 -0.04 0.93 1.04 2b3zC1 ILE 88 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.84 2b3zC1 ASN 89 H 0.01 0.67 -0.11 -0.55 8.53 8.55 2b3zC1 ASN 89 HA 0.01 0.01 0.31 -0.75 4.76 4.34 2b3zC1 ASN 89 HB2 0.01 0.03 -0.01 -0.04 2.88 2.87 2b3zC1 ASN 89 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 2b3zC1 ASN 89 HD21 0.03 -0.06 -0.03 -0.04 7.03 6.93 2b3zC1 ASN 89 HD22 0.02 0.01 -0.02 -0.04 7.74 7.70 2b3zC1 SER 90 H 0.01 0.23 -0.88 -0.55 8.46 7.27 2b3zC1 SER 90 HA 0.00 0.10 0.67 -0.75 4.49 4.51 2b3zC1 SER 90 HB2 0.01 -0.06 -0.01 -0.04 3.95 3.84 2b3zC1 SER 90 HB3 0.01 0.07 -0.03 -0.04 3.93 3.94 2b3zC1 GLY 91 H 0.01 0.51 -0.16 -0.55 8.43 8.25 2b3zC1 GLY 91 HA2 0.00 0.09 0.31 -0.51 4.01 3.90 2b3zC1 GLY 91 HA3 0.01 0.02 0.60 -0.51 4.01 4.12 2b3zC1 ILE 92 H 0.01 0.31 -0.01 -0.55 8.25 8.00 2b3zC1 ILE 92 HA 0.01 0.10 0.38 -0.75 4.18 3.92 2b3zC1 ILE 92 HB -0.00 -0.06 -0.15 -0.04 1.89 1.63 2b3zC1 ILE 92 HG12 0.01 0.23 0.02 -0.04 1.49 1.71 2b3zC1 ILE 92 HG13 0.01 -0.17 -0.10 -0.04 1.21 0.90 2b3zC1 ILE 92 HG23 -0.00 -0.04 -0.33 -0.04 0.93 0.51 2b3zC1 ILE 92 HD13 0.02 0.05 -0.18 -0.04 0.88 0.73 2b3zC1 LYS 93 H 0.01 0.70 0.26 -0.55 8.42 8.84 2b3zC1 LYS 93 HA -0.01 0.10 0.59 -0.75 4.32 4.25 2b3zC1 LYS 93 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 2b3zC1 LYS 93 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 2b3zC1 LYS 93 HG2 -0.00 -0.07 -0.09 -0.04 1.46 1.26 2b3zC1 LYS 93 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 2b3zC1 LYS 93 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 2b3zC1 LYS 93 HD3 0.02 0.10 0.07 -0.04 1.68 1.83 2b3zC1 LYS 93 HE2 0.03 -0.07 -0.05 -0.04 2.99 2.86 2b3zC1 LYS 93 HE3 0.04 -0.06 0.00 -0.04 2.99 2.93 2b3zC1 ARG 94 H -0.01 0.34 0.23 -0.55 8.46 8.47 2b3zC1 ARG 94 HA -0.12 0.17 0.79 -0.75 4.34 4.42 2b3zC1 ARG 94 HB2 -0.33 0.17 0.13 -0.04 1.90 1.83 2b3zC1 ARG 94 HB3 -0.09 0.02 -0.10 -0.04 1.80 1.58 2b3zC1 ARG 94 HG2 0.05 -0.01 0.02 -0.04 1.67 1.70 2b3zC1 ARG 94 HG3 0.01 -0.09 -0.12 -0.04 1.67 1.43 2b3zC1 ARG 94 HD2 -0.07 0.01 -0.06 -0.04 3.22 3.05 2b3zC1 ARG 94 HD3 0.04 0.03 -0.06 -0.04 3.22 3.19 2b3zC1 VAL 95 H -0.25 0.49 0.19 -0.55 8.24 8.12 2b3zC1 VAL 95 HA -0.11 0.21 1.07 -0.75 4.13 4.54 2b3zC1 VAL 95 HB -0.07 0.03 -0.16 -0.04 2.12 1.88 2b3zC1 VAL 95 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.71 2b3zC1 VAL 95 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.68 2b3zC1 PHE 96 H -0.03 0.61 0.35 -0.55 8.34 8.73 2b3zC1 PHE 96 HA -0.11 0.36 1.05 -0.75 4.62 5.17 2b3zC1 PHE 96 HB2 -0.60 -0.05 0.23 -0.04 3.15 2.68 2b3zC1 PHE 96 HB3 -0.11 -0.04 -0.00 -0.04 3.06 2.87 2b3zC1 PHE 96 HD2 -0.42 0.04 -0.10 -0.04 7.28 6.76 2b3zC1 PHE 96 HE2 -0.07 0.00 -0.09 -0.04 7.38 7.19 2b3zC1 PHE 96 HZ 0.02 0.02 -0.08 -0.04 7.32 7.23 2b3zC1 VAL 97 H 0.01 0.68 0.31 -0.55 8.24 8.69 2b3zC1 VAL 97 HA 0.05 0.30 0.98 -0.75 4.13 4.71 2b3zC1 VAL 97 HB 0.01 -0.04 0.01 -0.04 2.12 2.05 2b3zC1 VAL 97 HG13 0.02 -0.06 -0.19 -0.04 0.97 0.69 2b3zC1 VAL 97 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 2b3zC1 ALA 98 H 0.07 0.57 0.20 -0.55 8.40 8.68 2b3zC1 ALA 98 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 2b3zC1 ALA 98 HB3 0.06 0.08 0.09 -0.04 1.41 1.61 2b3zC1 MET 99 H 0.04 0.21 -0.08 -0.55 8.47 8.10 2b3zC1 MET 99 HA 0.04 0.05 0.46 -0.75 4.52 4.31 2b3zC1 MET 99 HB2 0.04 0.01 0.09 -0.04 2.15 2.26 2b3zC1 MET 99 HB3 0.04 0.08 -0.21 -0.04 2.03 1.90 2b3zC1 MET 99 HG2 0.04 0.16 0.02 -0.04 2.63 2.80 2b3zC1 MET 99 HG3 0.05 -0.03 -0.30 -0.04 2.56 2.24 2b3zC1 MET 99 HE3 0.07 0.03 -0.02 -0.04 2.10 2.14 2b3zC1 ARG 100 H 0.03 0.19 0.09 -0.55 8.46 8.22 2b3zC1 ARG 100 HA 0.03 0.02 0.74 -0.75 4.34 4.37 2b3zC1 ARG 100 HB2 0.03 0.10 0.02 -0.04 1.90 2.01 2b3zC1 ARG 100 HB3 0.03 -0.01 0.02 -0.04 1.80 1.80 2b3zC1 ARG 100 HG2 0.02 -0.07 0.00 -0.04 1.67 1.58 2b3zC1 ARG 100 HG3 0.02 0.00 -0.07 -0.04 1.67 1.58 2b3zC1 ARG 100 HD2 0.02 0.10 -0.04 -0.04 3.22 3.25 2b3zC1 ARG 100 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 2b3zC1 ASP 101 H 0.04 0.00 0.10 -0.55 8.40 8.00 2b3zC1 ASP 101 HA 0.10 0.14 0.39 -0.75 4.63 4.51 2b3zC1 ASP 101 HB2 0.05 0.02 0.04 -0.04 2.71 2.78 2b3zC1 ASP 101 HB3 0.06 -0.01 -0.07 -0.04 2.70 2.63 2b3zC1 PRO 102 HA 0.03 0.07 0.25 -0.51 4.44 4.29 2b3zC1 PRO 102 HB2 -0.01 0.08 -0.01 -0.04 2.28 2.30 2b3zC1 PRO 102 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 2b3zC1 PRO 102 HG2 0.06 -0.00 0.00 -0.04 2.03 2.05 2b3zC1 PRO 102 HG3 0.25 0.04 0.02 -0.04 2.03 2.30 2b3zC1 PRO 102 HD2 0.26 -0.01 0.18 -0.04 3.68 4.06 2b3zC1 PRO 102 HD3 0.17 0.22 0.21 -0.04 3.65 4.21 2b3zC1 ASN 103 H 0.06 -0.04 -0.47 -0.55 8.53 7.53 2b3zC1 ASN 103 HA -0.03 0.24 0.37 -0.75 4.76 4.58 2b3zC1 ASN 103 HB2 0.06 0.01 0.05 -0.04 2.88 2.96 2b3zC1 ASN 103 HB3 0.06 -0.18 0.07 -0.04 2.79 2.70 2b3zC1 ASN 103 HD21 0.08 0.05 0.01 -0.04 7.03 7.13 2b3zC1 ASN 103 HD22 0.10 -0.02 0.01 -0.04 7.74 7.79 2b3zC1 PRO 104 HA -0.01 0.06 0.37 -0.51 4.44 4.35 2b3zC1 PRO 104 HB2 -0.02 -0.12 0.12 -0.04 2.28 2.21 2b3zC1 PRO 104 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 2b3zC1 PRO 104 HG2 -0.06 0.04 0.12 -0.04 2.03 2.08 2b3zC1 PRO 104 HG3 -0.05 0.10 0.20 -0.04 2.03 2.24 2b3zC1 PRO 104 HD2 -0.05 -0.05 0.21 -0.04 3.68 3.76 2b3zC1 PRO 104 HD3 -0.07 0.46 0.28 -0.04 3.65 4.27 2b3zC1 LEU 105 H 0.01 0.07 -0.17 -0.55 8.37 7.73 2b3zC1 LEU 105 HA 0.01 0.10 0.48 -0.75 4.35 4.19 2b3zC1 LEU 105 HB2 0.03 0.00 -0.04 -0.04 1.64 1.60 2b3zC1 LEU 105 HB3 0.02 0.03 0.08 -0.04 1.64 1.72 2b3zC1 LEU 105 HG 0.04 -0.21 0.01 -0.04 1.64 1.43 2b3zC1 LEU 105 HD13 0.06 0.01 -0.00 -0.04 0.93 0.96 2b3zC1 LEU 105 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 2b3zC1 VAL 106 H 0.05 0.05 -0.07 -0.55 8.24 7.72 2b3zC1 VAL 106 HA 0.06 -0.01 0.30 -0.75 4.13 3.72 2b3zC1 VAL 106 HB 0.07 0.10 -0.02 -0.04 2.12 2.23 2b3zC1 VAL 106 HG13 0.08 -0.05 0.01 -0.04 0.97 0.97 2b3zC1 VAL 106 HG23 0.10 -0.00 0.04 -0.04 0.95 1.04 2b3zC1 ALA 107 H 0.03 0.46 -0.67 -0.55 8.40 7.67 2b3zC1 ALA 107 HA 0.03 -0.18 0.36 -0.75 4.34 3.79 2b3zC1 ALA 107 HB3 0.02 0.08 -0.04 -0.04 1.41 1.42 2b3zC1 GLY 108 H 0.02 -0.02 0.23 -0.55 8.43 8.11 2b3zC1 GLY 108 HA2 0.01 -0.09 0.41 -0.51 4.01 3.84 2b3zC1 GLY 108 HA3 0.01 0.24 0.52 -0.51 4.01 4.27 2b3zC1 ARG 109 H 0.03 0.63 -0.55 -0.55 8.46 8.01 2b3zC1 ARG 109 HA 0.03 0.08 0.41 -0.75 4.34 4.11 2b3zC1 ARG 109 HB2 0.04 0.19 -0.00 -0.04 1.90 2.09 2b3zC1 ARG 109 HB3 0.05 0.02 0.06 -0.04 1.80 1.88 2b3zC1 ARG 109 HG2 0.06 -0.07 -0.04 -0.04 1.67 1.59 2b3zC1 ARG 109 HG3 0.04 -0.00 0.06 -0.04 1.67 1.73 2b3zC1 ARG 109 HD2 0.06 -0.06 -0.06 -0.04 3.22 3.12 2b3zC1 ARG 109 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 2b3zC1 GLY 110 H 0.03 0.07 -0.20 -0.55 8.43 7.78 2b3zC1 GLY 110 HA2 0.03 0.13 0.53 -0.51 4.01 4.19 2b3zC1 GLY 110 HA3 0.02 0.19 0.20 -0.51 4.01 3.91 2b3zC1 ILE 111 H 0.01 0.01 -0.17 -0.55 8.25 7.55 2b3zC1 ILE 111 HA -0.01 0.06 0.35 -0.75 4.18 3.82 2b3zC1 ILE 111 HB 0.00 0.17 0.11 -0.04 1.89 2.13 2b3zC1 ILE 111 HG12 0.01 -0.16 0.06 -0.04 1.49 1.35 2b3zC1 ILE 111 HG13 0.00 0.04 0.00 -0.04 1.21 1.21 2b3zC1 ILE 111 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.79 2b3zC1 ILE 111 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 2b3zC1 SER 112 H 0.01 0.42 -0.25 -0.55 8.46 8.10 2b3zC1 SER 112 HA 0.00 0.04 0.38 -0.75 4.49 4.16 2b3zC1 SER 112 HB2 0.01 0.08 0.08 -0.04 3.95 4.07 2b3zC1 SER 112 HB3 0.02 0.05 0.08 -0.04 3.93 4.03 2b3zC1 MET 113 H 0.03 0.35 -0.22 -0.55 8.47 8.08 2b3zC1 MET 113 HA 0.04 0.04 0.32 -0.75 4.52 4.16 2b3zC1 MET 113 HB2 0.06 0.13 0.17 -0.04 2.15 2.47 2b3zC1 MET 113 HB3 0.04 0.03 0.03 -0.04 2.03 2.08 2b3zC1 MET 113 HG2 0.07 0.02 -0.16 -0.04 2.63 2.52 2b3zC1 MET 113 HG3 0.10 0.00 0.02 -0.04 2.56 2.64 2b3zC1 MET 113 HE3 0.02 -0.03 -0.24 -0.04 2.10 1.82 2b3zC1 MET 114 H 0.01 0.31 -0.41 -0.55 8.47 7.82 2b3zC1 MET 114 HA 0.00 0.09 0.46 -0.75 4.52 4.32 2b3zC1 MET 114 HB2 -0.02 0.07 0.09 -0.04 2.15 2.25 2b3zC1 MET 114 HB3 -0.02 -0.03 -0.07 -0.04 2.03 1.87 2b3zC1 MET 114 HG2 -0.00 0.10 0.01 -0.04 2.63 2.69 2b3zC1 MET 114 HG3 0.00 0.01 0.01 -0.04 2.56 2.53 2b3zC1 MET 114 HE3 -0.02 0.03 -0.15 -0.04 2.10 1.91 2b3zC1 LYS 115 H -0.01 0.67 0.08 -0.55 8.42 8.61 2b3zC1 LYS 115 HA -0.02 0.25 0.44 -0.75 4.32 4.23 2b3zC1 LYS 115 HB2 -0.01 -0.00 0.18 -0.04 1.87 1.99 2b3zC1 LYS 115 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 2b3zC1 LYS 115 HG2 -0.03 -0.03 0.13 -0.04 1.46 1.49 2b3zC1 LYS 115 HG3 -0.03 0.12 0.11 -0.04 1.46 1.62 2b3zC1 LYS 115 HD2 -0.01 -0.10 -0.22 -0.04 1.69 1.32 2b3zC1 LYS 115 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 2b3zC1 LYS 115 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 2b3zC1 LYS 115 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2b3zC1 GLU 116 H 0.00 0.66 -0.28 -0.55 8.60 8.44 2b3zC1 GLU 116 HA -0.00 0.06 0.53 -0.75 4.29 4.12 2b3zC1 GLU 116 HB2 0.00 -0.06 0.15 -0.04 2.09 2.13 2b3zC1 GLU 116 HB3 0.00 -0.06 0.06 -0.04 1.99 1.95 2b3zC1 GLU 116 HG2 0.01 0.28 0.05 -0.04 2.34 2.64 2b3zC1 GLU 116 HG3 0.01 -0.03 -0.11 -0.04 2.34 2.17 2b3zC1 ALA 117 H -0.00 0.50 -0.61 -0.55 8.40 7.74 2b3zC1 ALA 117 HA 0.00 0.12 0.84 -0.75 4.34 4.55 2b3zC1 ALA 117 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 2b3zC1 GLY 118 H -0.01 0.39 -0.15 -0.55 8.43 8.12 2b3zC1 GLY 118 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 2b3zC1 GLY 118 HA3 -0.01 0.15 0.79 -0.51 4.01 4.43 2b3zC1 ILE 119 H -0.02 0.17 -0.15 -0.55 8.25 7.71 2b3zC1 ILE 119 HA -0.03 0.23 0.47 -0.75 4.18 4.09 2b3zC1 ILE 119 HB -0.03 -0.03 -0.17 -0.04 1.89 1.62 2b3zC1 ILE 119 HG12 -0.02 -0.13 -0.20 -0.04 1.49 1.10 2b3zC1 ILE 119 HG13 -0.02 0.30 -0.12 -0.04 1.21 1.33 2b3zC1 ILE 119 HG23 -0.07 -0.03 -0.49 -0.04 0.93 0.30 2b3zC1 ILE 119 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2b3zC1 GLU 120 H -0.07 0.40 0.32 -0.55 8.60 8.71 2b3zC1 GLU 120 HA -0.07 0.07 0.62 -0.75 4.29 4.16 2b3zC1 GLU 120 HB2 -0.06 0.05 0.14 -0.04 2.09 2.19 2b3zC1 GLU 120 HB3 -0.10 0.01 0.25 -0.04 1.99 2.11 2b3zC1 GLU 120 HG2 -0.17 -0.04 -0.38 -0.04 2.34 1.70 2b3zC1 GLU 120 HG3 -0.08 0.02 -0.04 -0.04 2.34 2.20 2b3zC1 VAL 121 H -0.09 0.23 0.22 -0.55 8.24 8.05 2b3zC1 VAL 121 HA -0.20 0.22 0.94 -0.75 4.13 4.34 2b3zC1 VAL 121 HB -0.06 -0.01 0.14 -0.04 2.12 2.14 2b3zC1 VAL 121 HG13 -0.07 -0.04 -0.19 -0.04 0.97 0.63 2b3zC1 VAL 121 HG23 -0.06 0.08 -0.10 -0.04 0.95 0.82 2b3zC1 ARG 122 H -0.31 0.68 0.41 -0.55 8.46 8.69 2b3zC1 ARG 122 HA -0.08 0.14 0.88 -0.75 4.34 4.52 2b3zC1 ARG 122 HB2 -0.61 0.06 0.13 -0.04 1.90 1.44 2b3zC1 ARG 122 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 2b3zC1 ARG 122 HG2 -0.14 0.07 -0.22 -0.04 1.67 1.34 2b3zC1 ARG 122 HG3 -0.15 -0.01 -0.08 -0.04 1.67 1.39 2b3zC1 ARG 122 HD2 -0.01 0.02 0.07 -0.04 3.22 3.27 2b3zC1 ARG 122 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2b3zC1 GLU 123 H 0.00 0.22 0.18 -0.55 8.60 8.45 2b3zC1 GLU 123 HA 0.05 0.30 1.10 -0.75 4.29 4.99 2b3zC1 GLU 123 HB2 0.03 -0.03 0.00 -0.04 2.09 2.05 2b3zC1 GLU 123 HB3 0.01 -0.06 -0.12 -0.04 1.99 1.78 2b3zC1 GLU 123 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 2b3zC1 GLU 123 HG3 0.01 0.03 -0.10 -0.04 2.34 2.24 2b3zC1 GLY 124 H 0.05 0.45 0.14 -0.55 8.43 8.53 2b3zC1 GLY 124 HA2 0.04 0.12 0.36 -0.51 4.01 4.02 2b3zC1 GLY 124 HA3 0.05 0.12 0.68 -0.51 4.01 4.35 2b3zC1 ILE 125 H 0.10 0.16 -0.28 -0.55 8.25 7.68 2b3zC1 ILE 125 HA 0.08 0.01 0.36 -0.75 4.18 3.88 2b3zC1 ILE 125 HB 0.16 0.01 -0.08 -0.04 1.89 1.94 2b3zC1 ILE 125 HG12 0.18 0.02 -0.26 -0.04 1.49 1.39 2b3zC1 ILE 125 HG13 0.31 0.01 -0.17 -0.04 1.21 1.32 2b3zC1 ILE 125 HG23 0.12 0.00 -0.20 -0.04 0.93 0.81 2b3zC1 ILE 125 HD13 0.19 0.01 -0.21 -0.04 0.88 0.82 2b3zC1 LEU 126 H 0.05 0.15 0.24 -0.55 8.37 8.26 2b3zC1 LEU 126 HA 0.03 -0.03 0.40 -0.75 4.35 4.00 2b3zC1 LEU 126 HB2 0.04 0.20 -0.08 -0.04 1.64 1.76 2b3zC1 LEU 126 HB3 0.02 -0.10 0.18 -0.04 1.64 1.70 2b3zC1 LEU 126 HG 0.03 -0.06 -0.11 -0.04 1.64 1.46 2b3zC1 LEU 126 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 2b3zC1 LEU 126 HD23 0.01 0.00 0.06 -0.04 0.89 0.93 2b3zC1 ALA 127 H 0.04 0.29 -0.05 -0.55 8.40 8.14 2b3zC1 ALA 127 HA 0.04 0.17 0.30 -0.75 4.34 4.09 2b3zC1 ALA 127 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 2b3zC1 ASP 128 H 0.03 0.01 -0.23 -0.55 8.40 7.65 2b3zC1 ASP 128 HA 0.03 0.15 0.42 -0.75 4.63 4.48 2b3zC1 ASP 128 HB2 0.02 0.06 -0.02 -0.04 2.71 2.73 2b3zC1 ASP 128 HB3 0.02 0.09 0.07 -0.04 2.70 2.84 2b3zC1 GLN 129 H 0.02 0.11 -0.06 -0.55 8.47 8.00 2b3zC1 GLN 129 HA 0.01 0.10 0.45 -0.75 4.36 4.17 2b3zC1 GLN 129 HB2 0.01 0.05 0.10 -0.04 2.15 2.28 2b3zC1 GLN 129 HB3 0.00 0.05 -0.00 -0.04 2.02 2.03 2b3zC1 GLN 129 HG2 -0.01 0.04 0.03 -0.04 2.40 2.42 2b3zC1 GLN 129 HG3 0.00 0.05 0.03 -0.04 2.39 2.43 2b3zC1 GLN 129 HE21 0.01 -0.03 0.04 -0.04 6.97 6.94 2b3zC1 GLN 129 HE22 -0.00 0.05 0.03 -0.04 7.69 7.73 2b3zC1 ALA 130 H 0.02 0.34 -0.27 -0.55 8.40 7.95 2b3zC1 ALA 130 HA 0.02 0.02 0.38 -0.75 4.34 4.01 2b3zC1 ALA 130 HB3 0.03 0.04 0.08 -0.04 1.41 1.53 2b3zC1 GLU 131 H 0.03 0.19 -0.84 -0.55 8.60 7.44 2b3zC1 GLU 131 HA 0.05 0.07 0.56 -0.75 4.29 4.22 2b3zC1 GLU 131 HB2 0.04 0.17 0.16 -0.04 2.09 2.41 2b3zC1 GLU 131 HB3 0.03 0.22 0.24 -0.04 1.99 2.45 2b3zC1 GLU 131 HG2 0.04 -0.04 -0.00 -0.04 2.34 2.30 2b3zC1 GLU 131 HG3 0.05 -0.03 -0.15 -0.04 2.34 2.17 2b3zC1 ARG 132 H 0.03 0.33 0.02 -0.55 8.46 8.28 2b3zC1 ARG 132 HA 0.03 0.06 0.54 -0.75 4.34 4.21 2b3zC1 ARG 132 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 2b3zC1 ARG 132 HB3 0.02 -0.02 0.11 -0.04 1.80 1.86 2b3zC1 ARG 132 HG2 0.03 0.17 0.11 -0.04 1.67 1.93 2b3zC1 ARG 132 HG3 0.02 -0.04 0.03 -0.04 1.67 1.63 2b3zC1 ARG 132 HD2 0.04 0.00 -0.07 -0.04 3.22 3.15 2b3zC1 ARG 132 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 2b3zC1 LEU 133 H 0.02 0.31 -0.30 -0.55 8.37 7.85 2b3zC1 LEU 133 HA -0.01 0.04 0.42 -0.75 4.35 4.06 2b3zC1 LEU 133 HB2 0.00 0.00 0.06 -0.04 1.64 1.66 2b3zC1 LEU 133 HB3 0.00 0.11 0.05 -0.04 1.64 1.76 2b3zC1 LEU 133 HG -0.02 -0.02 -0.21 -0.04 1.64 1.35 2b3zC1 LEU 133 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 2b3zC1 LEU 133 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2b3zC1 ASN 134 H 0.03 0.28 -0.43 -0.55 8.53 7.86 2b3zC1 ASN 134 HA 0.01 0.20 0.87 -0.75 4.76 5.08 2b3zC1 ASN 134 HB2 0.04 0.13 0.07 -0.04 2.88 3.08 2b3zC1 ASN 134 HB3 0.12 -0.12 0.22 -0.04 2.79 2.96 2b3zC1 ASN 134 HD21 -0.08 -0.21 0.15 -0.04 7.03 6.84 2b3zC1 ASN 134 HD22 -0.03 0.05 0.21 -0.04 7.74 7.92 2b3zC1 GLU 135 H 0.00 0.35 -0.26 -0.55 8.60 8.15 2b3zC1 GLU 135 HA 0.07 0.12 0.39 -0.75 4.29 4.13 2b3zC1 GLU 135 HB2 0.00 0.09 0.18 -0.04 2.09 2.33 2b3zC1 GLU 135 HB3 -0.12 -0.04 0.12 -0.04 1.99 1.91 2b3zC1 GLU 135 HG2 0.05 -0.02 -0.16 -0.04 2.34 2.16 2b3zC1 GLU 135 HG3 0.11 0.00 0.05 -0.04 2.34 2.47 2b3zC1 LYS 136 H -0.17 0.13 -0.12 -0.55 8.42 7.70 2b3zC1 LYS 136 HA -0.11 0.07 0.53 -0.75 4.32 4.05 2b3zC1 LYS 136 HB2 -0.15 0.00 0.10 -0.04 1.87 1.78 2b3zC1 LYS 136 HB3 -0.10 0.07 0.01 -0.04 1.79 1.73 2b3zC1 LYS 136 HG2 -1.48 -0.03 0.01 -0.04 1.46 -0.08 2b3zC1 LYS 136 HG3 -0.66 -0.05 0.04 -0.04 1.46 0.74 2b3zC1 LYS 136 HD2 -0.34 0.09 0.06 -0.04 1.69 1.45 2b3zC1 LYS 136 HD3 -0.38 -0.05 0.03 -0.04 1.68 1.24 2b3zC1 LYS 136 HE2 -1.05 0.11 -0.06 -0.04 2.99 1.95 2b3zC1 LYS 136 HE3 -0.47 -0.07 -0.07 -0.04 2.99 2.33 2b3zC1 PHE 137 H 0.17 0.08 -0.09 -0.55 8.34 7.95 2b3zC1 PHE 137 HA 0.08 0.08 0.42 -0.75 4.62 4.44 2b3zC1 PHE 137 HB2 -0.01 0.11 0.10 -0.04 3.15 3.31 2b3zC1 PHE 137 HB3 0.01 -0.00 0.16 -0.04 3.06 3.19 2b3zC1 PHE 137 HD2 0.02 0.14 -0.09 -0.04 7.28 7.31 2b3zC1 PHE 137 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.31 2b3zC1 PHE 137 HZ 0.03 -0.08 -0.02 -0.04 7.32 7.20 2b3zC1 LEU 138 H 0.27 0.71 -0.12 -0.55 8.37 8.68 2b3zC1 LEU 138 HA 0.11 -0.04 0.41 -0.75 4.35 4.07 2b3zC1 LEU 138 HB2 0.16 0.17 0.12 -0.04 1.64 2.06 2b3zC1 LEU 138 HB3 0.12 -0.03 -0.01 -0.04 1.64 1.69 2b3zC1 LEU 138 HG 0.14 -0.06 0.05 -0.04 1.64 1.73 2b3zC1 LEU 138 HD13 0.30 0.02 0.02 -0.04 0.93 1.23 2b3zC1 LEU 138 HD23 0.09 0.03 0.01 -0.04 0.89 0.98 2b3zC1 HIS 139 H 0.26 0.52 0.01 -0.55 8.41 8.66 2b3zC1 HIS 139 HA 0.06 -0.03 0.43 -0.75 4.63 4.33 2b3zC1 HIS 139 HB2 0.20 -0.02 0.17 -0.04 3.26 3.57 2b3zC1 HIS 139 HB3 0.31 0.10 0.26 -0.04 3.20 3.84 2b3zC1 HIS 139 HD2 0.02 -0.03 0.03 -0.04 6.97 6.94 2b3zC1 HIS 139 HE1 0.02 0.15 -0.24 -0.04 7.75 7.63 2b3zC1 PHE 140 H 0.32 0.59 -0.12 -0.55 8.34 8.57 2b3zC1 PHE 140 HA -0.02 0.27 0.36 -0.75 4.62 4.47 2b3zC1 PHE 140 HB2 0.09 0.06 0.15 -0.04 3.15 3.42 2b3zC1 PHE 140 HB3 -0.08 0.08 0.15 -0.04 3.06 3.16 2b3zC1 PHE 140 HD2 -0.10 -0.00 -0.28 -0.04 7.28 6.85 2b3zC1 PHE 140 HE2 -0.00 0.00 -0.13 -0.04 7.38 7.21 2b3zC1 PHE 140 HZ 0.03 0.03 -0.10 -0.04 7.32 7.24 2b3zC1 MET 141 H -0.09 0.46 -0.23 -0.55 8.47 8.07 2b3zC1 MET 141 HA -0.30 0.05 0.55 -0.75 4.52 4.07 2b3zC1 MET 141 HB2 -0.40 0.20 0.11 -0.04 2.15 2.02 2b3zC1 MET 141 HB3 -0.13 -0.03 -0.18 -0.04 2.03 1.65 2b3zC1 MET 141 HG2 -0.13 -0.17 -0.05 -0.04 2.63 2.24 2b3zC1 MET 141 HG3 -0.08 -0.09 -0.07 -0.04 2.56 2.28 2b3zC1 MET 141 HE3 -0.48 0.02 -0.03 -0.04 2.10 1.57 2b3zC1 ARG 142 H -0.12 0.58 0.02 -0.55 8.46 8.38 2b3zC1 ARG 142 HA -0.09 0.12 0.53 -0.75 4.34 4.14 2b3zC1 ARG 142 HB2 -0.09 0.04 0.13 -0.04 1.90 1.94 2b3zC1 ARG 142 HB3 -0.07 -0.07 0.05 -0.04 1.80 1.67 2b3zC1 ARG 142 HG2 -0.02 -0.00 0.06 -0.04 1.67 1.66 2b3zC1 ARG 142 HG3 -0.02 0.06 0.07 -0.04 1.67 1.74 2b3zC1 ARG 142 HD2 0.03 -0.01 -0.12 -0.04 3.22 3.08 2b3zC1 ARG 142 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2b3zC1 THR 143 H -0.30 0.51 -0.05 -0.55 8.28 7.89 2b3zC1 THR 143 HA -0.17 0.22 1.05 -0.75 4.39 4.74 2b3zC1 THR 143 HB -0.20 -0.05 0.08 -0.04 4.32 4.11 2b3zC1 THR 143 HG23 -0.30 0.01 -0.03 -0.04 1.22 0.85 2b3zC1 GLY 144 H -0.41 0.39 -0.10 -0.55 8.43 7.77 2b3zC1 GLY 144 HA2 -0.50 0.07 0.33 -0.51 4.01 3.40 2b3zC1 GLY 144 HA3 -0.22 0.05 0.63 -0.51 4.01 3.96 2b3zC1 LEU 145 H -0.25 0.03 -0.30 -0.55 8.37 7.30 2b3zC1 LEU 145 HA 0.03 0.24 0.89 -0.75 4.35 4.75 2b3zC1 LEU 145 HB2 0.01 -0.04 -0.08 -0.04 1.64 1.48 2b3zC1 LEU 145 HB3 0.10 0.02 -0.09 -0.04 1.64 1.63 2b3zC1 LEU 145 HG -0.07 0.11 -0.31 -0.04 1.64 1.32 2b3zC1 LEU 145 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.79 2b3zC1 LEU 145 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 2b3zC1 PRO 146 HA 0.46 0.18 0.28 -0.51 4.44 4.85 2b3zC1 PRO 146 HB2 0.21 -0.08 -0.27 -0.04 2.28 2.09 2b3zC1 PRO 146 HB3 0.22 -0.10 -0.49 -0.04 2.02 1.60 2b3zC1 PRO 146 HG2 0.18 -0.08 -0.09 -0.04 2.03 2.00 2b3zC1 PRO 146 HG3 0.28 0.37 -0.09 -0.04 2.03 2.55 2b3zC1 PRO 146 HD2 0.16 -0.05 0.07 -0.04 3.68 3.81 2b3zC1 PRO 146 HD3 0.17 0.25 0.19 -0.04 3.65 4.22 2b3zC1 TYR 147 H 0.38 0.64 0.37 -0.55 8.29 9.13 2b3zC1 TYR 147 HA -0.19 0.06 0.59 -0.75 4.56 4.27 2b3zC1 TYR 147 HB2 0.11 0.12 0.26 -0.04 3.06 3.51 2b3zC1 TYR 147 HB3 0.06 -0.06 0.27 -0.04 2.98 3.21 2b3zC1 TYR 147 HD2 -0.01 0.01 -0.19 -0.04 7.15 6.92 2b3zC1 TYR 147 HE2 0.01 0.00 -0.14 -0.04 6.85 6.68 2b3zC1 VAL 148 H -0.44 0.11 0.19 -0.55 8.24 7.56 2b3zC1 VAL 148 HA 0.10 0.32 1.22 -0.75 4.13 5.01 2b3zC1 VAL 148 HB 0.01 -0.16 0.19 -0.04 2.12 2.12 2b3zC1 VAL 148 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 2b3zC1 VAL 148 HG23 0.18 0.08 -0.17 -0.04 0.95 1.00 2b3zC1 THR 149 H 0.04 0.69 0.42 -0.55 8.28 8.88 2b3zC1 THR 149 HA 0.01 0.22 1.08 -0.75 4.39 4.95 2b3zC1 THR 149 HB -0.00 0.01 0.13 -0.04 4.32 4.42 2b3zC1 THR 149 HG23 -0.07 -0.02 -0.27 -0.04 1.22 0.82 2b3zC1 LEU 150 H -0.15 0.67 0.40 -0.55 8.37 8.74 2b3zC1 LEU 150 HA -0.26 0.20 1.03 -0.75 4.35 4.56 2b3zC1 LEU 150 HB2 -0.38 -0.04 0.21 -0.04 1.64 1.38 2b3zC1 LEU 150 HB3 -0.51 0.01 0.05 -0.04 1.64 1.15 2b3zC1 LEU 150 HG -0.17 0.03 -0.09 -0.04 1.64 1.38 2b3zC1 LEU 150 HD13 -0.35 -0.02 -0.11 -0.04 0.93 0.41 2b3zC1 LEU 150 HD23 -0.37 0.02 -0.13 -0.04 0.89 0.37 2b3zC1 LYS 151 H -0.17 0.77 0.38 -0.55 8.42 8.84 2b3zC1 LYS 151 HA -0.05 0.31 1.11 -0.75 4.32 4.94 2b3zC1 LYS 151 HB2 -0.22 -0.03 -0.22 -0.04 1.87 1.35 2b3zC1 LYS 151 HB3 -0.41 -0.04 -0.01 -0.04 1.79 1.29 2b3zC1 LYS 151 HG2 0.24 0.10 0.07 -0.04 1.46 1.84 2b3zC1 LYS 151 HG3 0.39 -0.04 -0.07 -0.04 1.46 1.69 2b3zC1 LYS 151 HD2 0.10 0.08 -0.63 -0.04 1.69 1.19 2b3zC1 LYS 151 HD3 0.32 -0.03 -0.17 -0.04 1.68 1.75 2b3zC1 LYS 151 HE2 0.27 0.01 -0.13 -0.04 2.99 3.10 2b3zC1 LYS 151 HE3 -0.02 -0.02 -0.14 -0.04 2.99 2.77 2b3zC1 ALA 152 H 0.18 0.58 0.42 -0.55 8.40 9.04 2b3zC1 ALA 152 HA 0.06 0.14 0.74 -0.75 4.34 4.52 2b3zC1 ALA 152 HB3 -0.10 0.01 -0.01 -0.04 1.41 1.27 2b3zC1 ALA 153 H -0.07 0.25 0.25 -0.55 8.40 8.28 2b3zC1 ALA 153 HA -0.03 0.21 1.11 -0.75 4.34 4.88 2b3zC1 ALA 153 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 2b3zC1 ALA 154 H -0.18 0.73 0.39 -0.55 8.40 8.79 2b3zC1 ALA 154 HA -0.11 0.09 0.64 -0.75 4.34 4.20 2b3zC1 ALA 154 HB3 -0.33 0.01 -0.22 -0.04 1.41 0.84 2b3zC1 SER 155 H -0.03 0.58 0.29 -0.55 8.46 8.76 2b3zC1 SER 155 HA 0.06 0.10 0.63 -0.75 4.49 4.53 2b3zC1 SER 155 HB2 0.05 0.12 0.00 -0.04 3.95 4.09 2b3zC1 SER 155 HB3 0.03 0.07 0.04 -0.04 3.93 4.03 2b3zC1 LEU 156 H 0.11 0.49 0.48 -0.55 8.37 8.90 2b3zC1 LEU 156 HA 0.32 0.07 0.45 -0.75 4.35 4.43 2b3zC1 LEU 156 HB2 0.08 0.15 0.29 -0.04 1.64 2.12 2b3zC1 LEU 156 HB3 0.06 0.03 0.17 -0.04 1.64 1.86 2b3zC1 LEU 156 HG 0.00 -0.02 -0.14 -0.04 1.64 1.44 2b3zC1 LEU 156 HD13 -0.08 0.00 0.04 -0.04 0.93 0.85 2b3zC1 LEU 156 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2b3zC1 ASP 157 H 0.08 0.02 -0.12 -0.55 8.40 7.83 2b3zC1 ASP 157 HA 0.06 0.23 0.71 -0.75 4.63 4.87 2b3zC1 ASP 157 HB2 0.03 0.07 0.16 -0.04 2.71 2.93 2b3zC1 ASP 157 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 2b3zC1 GLY 158 H 0.17 0.58 -0.50 -0.55 8.43 8.13 2b3zC1 GLY 158 HA2 0.06 0.09 0.23 -0.51 4.01 3.88 2b3zC1 GLY 158 HA3 0.09 0.09 0.38 -0.51 4.01 4.06 2b3zC1 LYS 159 H 0.01 -0.11 -0.09 -0.55 8.42 7.69 2b3zC1 LYS 159 HA -0.02 0.29 0.78 -0.75 4.32 4.62 2b3zC1 LYS 159 HB2 0.01 -0.22 0.04 -0.04 1.87 1.65 2b3zC1 LYS 159 HB3 -0.00 0.22 0.03 -0.04 1.79 1.99 2b3zC1 LYS 159 HG2 0.01 -0.06 -0.27 -0.04 1.46 1.10 2b3zC1 LYS 159 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.27 2b3zC1 LYS 159 HD2 0.00 0.10 -0.45 -0.04 1.69 1.29 2b3zC1 LYS 159 HD3 -0.00 -0.00 -0.33 -0.04 1.68 1.31 2b3zC1 LYS 159 HE2 0.00 -0.08 -0.15 -0.04 2.99 2.72 2b3zC1 LYS 159 HE3 -0.00 0.01 -0.23 -0.04 2.99 2.73 2b3zC1 ILE 160 H -0.04 0.86 0.27 -0.55 8.25 8.80 2b3zC1 ILE 160 HA -0.07 0.14 0.98 -0.75 4.18 4.47 2b3zC1 ILE 160 HB -0.06 -0.06 0.19 -0.04 1.89 1.92 2b3zC1 ILE 160 HG12 -0.04 0.25 -0.25 -0.04 1.49 1.41 2b3zC1 ILE 160 HG13 -0.04 -0.03 -0.20 -0.04 1.21 0.90 2b3zC1 ILE 160 HG23 -0.12 0.06 -0.12 -0.04 0.93 0.72 2b3zC1 ILE 160 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.73 2b3zC1 ALA 161 H -0.02 0.31 0.05 -0.55 8.40 8.20 2b3zC1 ALA 161 HA -0.01 0.09 0.40 -0.75 4.34 4.06 2b3zC1 ALA 161 HB3 -0.02 0.02 -0.20 -0.04 1.41 1.16 2b3zC1 THR 162 H 0.00 0.54 0.27 -0.55 8.28 8.55 2b3zC1 THR 162 HA 0.02 0.21 0.53 -0.75 4.39 4.40 2b3zC1 THR 162 HB 0.03 0.02 0.20 -0.04 4.32 4.52 2b3zC1 THR 162 HG23 0.04 0.10 0.08 -0.04 1.22 1.40 2b3zC1 SER 163 H 0.03 0.21 0.15 -0.55 8.46 8.30 2b3zC1 SER 163 HA 0.04 0.24 0.36 -0.75 4.49 4.37 2b3zC1 SER 163 HB2 0.08 0.04 0.02 -0.04 3.95 4.05 2b3zC1 SER 163 HB3 0.05 -0.04 0.03 -0.04 3.93 3.94 2b3zC1 THR 164 H 0.01 -0.11 -0.57 -0.55 8.28 7.07 2b3zC1 THR 164 HA 0.00 0.32 0.96 -0.75 4.39 4.92 2b3zC1 THR 164 HB -0.00 0.07 0.14 -0.04 4.32 4.49 2b3zC1 THR 164 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 2b3zC1 GLY 165 H -0.00 0.39 -0.24 -0.55 8.43 8.04 2b3zC1 GLY 165 HA2 -0.02 0.08 0.23 -0.51 4.01 3.79 2b3zC1 GLY 165 HA3 -0.02 0.17 0.48 -0.51 4.01 4.13 2b3zC1 ASP 166 H -0.01 -0.09 -0.12 -0.55 8.40 7.64 2b3zC1 ASP 166 HA -0.06 0.20 0.69 -0.75 4.63 4.70 2b3zC1 ASP 166 HB2 -0.01 0.10 0.01 -0.04 2.71 2.77 2b3zC1 ASP 166 HB3 0.01 -0.09 0.13 -0.04 2.70 2.71 2b3zC1 SER 167 H -0.10 0.23 0.22 -0.55 8.46 8.27 2b3zC1 SER 167 HA -0.03 0.10 0.72 -0.75 4.49 4.52 2b3zC1 SER 167 HB2 -0.05 0.02 0.22 -0.04 3.95 4.10 2b3zC1 SER 167 HB3 -0.04 0.12 0.06 -0.04 3.93 4.02 2b3zC1 LYS 168 H -0.21 0.04 0.06 -0.55 8.42 7.76 2b3zC1 LYS 168 HA -0.36 0.12 0.36 -0.75 4.32 3.68 2b3zC1 LYS 168 HB2 -0.84 -0.06 0.09 -0.04 1.87 1.01 2b3zC1 LYS 168 HB3 -1.64 0.08 -0.02 -0.04 1.79 0.17 2b3zC1 LYS 168 HG2 -0.43 0.08 0.08 -0.04 1.46 1.14 2b3zC1 LYS 168 HG3 -0.33 -0.11 0.12 -0.04 1.46 1.10 2b3zC1 LYS 168 HD2 -0.75 0.04 0.01 -0.04 1.69 0.94 2b3zC1 LYS 168 HD3 -0.29 0.05 0.02 -0.04 1.68 1.42 2b3zC1 LYS 168 HE2 -0.18 -0.04 0.02 -0.04 2.99 2.76 2b3zC1 LYS 168 HE3 -0.50 -0.04 0.00 -0.04 2.99 2.41 2b3zC1 TRP 169 H 0.08 0.01 -0.25 -0.55 7.97 7.26 2b3zC1 TRP 169 HA -0.01 0.34 1.00 -0.75 4.62 5.20 2b3zC1 TRP 169 HB2 -0.00 -0.03 -0.03 -0.04 3.23 3.12 2b3zC1 TRP 169 HB3 -0.00 0.03 0.08 -0.04 3.23 3.29 2b3zC1 TRP 169 HD1 -0.01 0.02 -0.05 -0.04 7.22 7.14 2b3zC1 TRP 169 HE1 -0.00 0.02 -0.05 -0.04 10.20 10.12 2b3zC1 TRP 169 HE3 -0.00 -0.02 -0.07 -0.04 7.59 7.46 2b3zC1 TRP 169 HZ2 -0.00 0.03 -0.03 -0.04 7.44 7.39 2b3zC1 TRP 169 HZ3 -0.00 -0.00 -0.03 -0.04 7.13 7.05 2b3zC1 TRP 169 HH2 -0.00 0.02 -0.02 -0.04 7.19 7.14 2b3zC1 ILE 170 H 0.05 0.30 -0.26 -0.55 8.25 7.79 2b3zC1 ILE 170 HA 0.08 -0.05 0.14 -0.75 4.18 3.60 2b3zC1 ILE 170 HB -0.00 -0.01 0.06 -0.04 1.89 1.89 2b3zC1 ILE 170 HG12 0.01 -0.05 -0.03 -0.04 1.49 1.38 2b3zC1 ILE 170 HG13 -0.02 0.17 -0.07 -0.04 1.21 1.25 2b3zC1 ILE 170 HG23 -0.00 -0.00 -0.41 -0.04 0.93 0.48 2b3zC1 ILE 170 HD13 0.02 -0.03 -0.19 -0.04 0.88 0.63 2b3zC1 THR 171 H 0.02 0.11 -0.08 -0.55 8.28 7.78 2b3zC1 THR 171 HA 0.05 0.21 0.92 -0.75 4.39 4.82 2b3zC1 THR 171 HB -0.02 -0.09 0.02 -0.04 4.32 4.19 2b3zC1 THR 171 HG23 0.05 0.01 -0.17 -0.04 1.22 1.07 2b3zC1 SER 172 H 0.04 0.08 0.14 -0.55 8.46 8.18 2b3zC1 SER 172 HA 0.06 0.23 0.47 -0.75 4.49 4.49 2b3zC1 SER 172 HB2 0.03 -0.01 0.17 -0.04 3.95 4.10 2b3zC1 SER 172 HB3 0.04 0.14 0.16 -0.04 3.93 4.23 2b3zC1 GLU 173 H 0.03 0.23 0.17 -0.55 8.60 8.49 2b3zC1 GLU 173 HA 0.00 0.13 0.34 -0.75 4.29 4.01 2b3zC1 GLU 173 HB2 0.03 -0.00 0.16 -0.04 2.09 2.23 2b3zC1 GLU 173 HB3 0.01 0.04 -0.07 -0.04 1.99 1.93 2b3zC1 GLU 173 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 2b3zC1 GLU 173 HG3 0.02 0.05 0.02 -0.04 2.34 2.38 2b3zC1 ALA 174 H 0.01 0.01 -0.39 -0.55 8.40 7.48 2b3zC1 ALA 174 HA 0.00 0.17 0.43 -0.75 4.34 4.19 2b3zC1 ALA 174 HB3 0.02 0.02 -0.04 -0.04 1.41 1.38 2b3zC1 ALA 175 H -0.01 0.17 -0.18 -0.55 8.40 7.83 2b3zC1 ALA 175 HA -0.04 0.12 0.43 -0.75 4.34 4.09 2b3zC1 ALA 175 HB3 -0.14 0.04 0.03 -0.04 1.41 1.30 2b3zC1 ARG 176 H -0.10 0.48 -0.16 -0.55 8.46 8.13 2b3zC1 ARG 176 HA -0.15 0.05 0.33 -0.75 4.34 3.81 2b3zC1 ARG 176 HB2 -0.04 0.07 -0.02 -0.04 1.90 1.87 2b3zC1 ARG 176 HB3 -0.05 0.01 0.01 -0.04 1.80 1.73 2b3zC1 ARG 176 HG2 -0.08 -0.02 -0.08 -0.04 1.67 1.45 2b3zC1 ARG 176 HG3 -0.07 0.03 -0.16 -0.04 1.67 1.43 2b3zC1 ARG 176 HD2 -0.03 0.04 -0.11 -0.04 3.22 3.08 2b3zC1 ARG 176 HD3 -0.01 -0.05 -0.28 -0.04 3.22 2.84 2b3zC1 GLN 177 H -0.05 0.14 -0.76 -0.55 8.47 7.25 2b3zC1 GLN 177 HA -0.03 0.07 0.57 -0.75 4.36 4.22 2b3zC1 GLN 177 HB2 -0.02 0.30 0.17 -0.04 2.15 2.56 2b3zC1 GLN 177 HB3 -0.01 0.07 0.11 -0.04 2.02 2.14 2b3zC1 GLN 177 HG2 -0.02 -0.02 0.04 -0.04 2.40 2.36 2b3zC1 GLN 177 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.29 2b3zC1 GLN 177 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.87 2b3zC1 GLN 177 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2b3zC1 ASP 178 H -0.03 0.43 -0.10 -0.55 8.40 8.15 2b3zC1 ASP 178 HA -0.02 0.05 0.43 -0.75 4.63 4.33 2b3zC1 ASP 178 HB2 0.07 0.01 0.11 -0.04 2.71 2.87 2b3zC1 ASP 178 HB3 0.14 0.06 0.12 -0.04 2.70 2.98 2b3zC1 ALA 179 H -0.08 0.41 -0.35 -0.55 8.40 7.83 2b3zC1 ALA 179 HA 0.35 0.04 0.35 -0.75 4.34 4.33 2b3zC1 ALA 179 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.34 2b3zC1 GLN 180 H -0.01 0.33 -0.34 -0.55 8.47 7.91 2b3zC1 GLN 180 HA 0.01 0.00 0.28 -0.75 4.36 3.90 2b3zC1 GLN 180 HB2 -0.03 0.25 0.14 -0.04 2.15 2.47 2b3zC1 GLN 180 HB3 -0.03 -0.08 -0.06 -0.04 2.02 1.81 2b3zC1 GLN 180 HG2 -0.01 0.14 0.11 -0.04 2.40 2.60 2b3zC1 GLN 180 HG3 -0.02 -0.04 0.07 -0.04 2.39 2.36 2b3zC1 GLN 180 HE21 -0.01 0.17 0.22 -0.04 6.97 7.32 2b3zC1 GLN 180 HE22 -0.02 -0.10 0.12 -0.04 7.69 7.65 2b3zC1 GLN 181 H -0.10 0.31 -0.52 -0.55 8.47 7.61 2b3zC1 GLN 181 HA -0.12 0.03 0.32 -0.75 4.36 3.84 2b3zC1 GLN 181 HB2 -0.21 -0.02 0.03 -0.04 2.15 1.91 2b3zC1 GLN 181 HB3 -0.17 0.03 0.10 -0.04 2.02 1.93 2b3zC1 GLN 181 HG2 -0.56 0.49 0.13 -0.04 2.40 2.43 2b3zC1 GLN 181 HG3 -0.88 -0.01 -0.16 -0.04 2.39 1.30 2b3zC1 GLN 181 HE21 -0.18 -0.06 -0.02 -0.04 6.97 6.67 2b3zC1 GLN 181 HE22 -0.24 0.11 0.05 -0.04 7.69 7.57 2b3zC1 TYR 182 H -0.27 0.37 -0.18 -0.55 8.29 7.66 2b3zC1 TYR 182 HA -0.09 -0.01 0.32 -0.75 4.56 4.02 2b3zC1 TYR 182 HB2 -0.75 0.17 0.02 -0.04 3.06 2.46 2b3zC1 TYR 182 HB3 -0.79 -0.04 -0.01 -0.04 2.98 2.09 2b3zC1 TYR 182 HD2 0.13 0.02 0.00 -0.04 7.15 7.26 2b3zC1 TYR 182 HE2 0.14 -0.02 -0.08 -0.04 6.85 6.85 2b3zC1 ARG 183 H -0.17 0.42 -0.64 -0.55 8.46 7.52 2b3zC1 ARG 183 HA -0.17 0.04 0.41 -0.75 4.34 3.87 2b3zC1 ARG 183 HB2 -0.05 0.24 0.07 -0.04 1.90 2.12 2b3zC1 ARG 183 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.70 2b3zC1 ARG 183 HG2 0.10 -0.02 -0.09 -0.04 1.67 1.62 2b3zC1 ARG 183 HG3 0.03 -0.00 -0.10 -0.04 1.67 1.56 2b3zC1 ARG 183 HD2 0.02 -0.02 -0.15 -0.04 3.22 3.03 2b3zC1 ARG 183 HD3 0.04 0.05 -0.36 -0.04 3.22 2.90 2b3zC1 LYS 184 H -0.07 0.60 -0.29 -0.55 8.42 8.10 2b3zC1 LYS 184 HA -0.03 0.25 0.99 -0.75 4.32 4.77 2b3zC1 LYS 184 HB2 -0.05 -0.10 -0.03 -0.04 1.87 1.65 2b3zC1 LYS 184 HB3 -0.06 0.08 0.07 -0.04 1.79 1.84 2b3zC1 LYS 184 HG2 -0.05 0.01 -0.03 -0.04 1.46 1.35 2b3zC1 LYS 184 HG3 -0.04 0.02 0.10 -0.04 1.46 1.51 2b3zC1 LYS 184 HD2 -0.03 0.10 -0.09 -0.04 1.69 1.62 2b3zC1 LYS 184 HD3 -0.04 -0.08 -0.12 -0.04 1.68 1.41 2b3zC1 LYS 184 HE2 -0.05 0.05 -0.05 -0.04 2.99 2.89 2b3zC1 LYS 184 HE3 -0.04 -0.05 -0.10 -0.04 2.99 2.76 2b3zC1 THR 185 H 0.01 0.16 -0.06 -0.55 8.28 7.84 2b3zC1 THR 185 HA -0.07 0.18 0.75 -0.75 4.39 4.50 2b3zC1 THR 185 HB -0.10 -0.05 0.15 -0.04 4.32 4.27 2b3zC1 THR 185 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 2b3zC1 HIS 186 H 0.08 0.26 -0.44 -0.55 8.41 7.76 2b3zC1 HIS 186 HA -0.00 0.09 0.83 -0.75 4.63 4.79 2b3zC1 HIS 186 HB2 -0.01 0.13 0.01 -0.04 3.26 3.36 2b3zC1 HIS 186 HB3 0.06 -0.06 -0.15 -0.04 3.20 3.00 2b3zC1 HIS 186 HD2 0.14 -0.09 -0.32 -0.04 6.97 6.65 2b3zC1 HIS 186 HE1 0.10 -0.05 -0.11 -0.04 7.75 7.64 2b3zC1 GLN 187 H 0.02 0.06 0.12 -0.55 8.47 8.12 2b3zC1 GLN 187 HA -0.04 0.15 0.44 -0.75 4.36 4.16 2b3zC1 GLN 187 HB2 -0.03 -0.20 0.27 -0.04 2.15 2.16 2b3zC1 GLN 187 HB3 -0.06 0.02 0.13 -0.04 2.02 2.07 2b3zC1 GLN 187 HG2 -0.09 0.07 0.06 -0.04 2.40 2.40 2b3zC1 GLN 187 HG3 -0.08 0.03 -0.03 -0.04 2.39 2.28 2b3zC1 GLN 187 HE21 -0.12 0.34 0.11 -0.04 6.97 7.27 2b3zC1 GLN 187 HE22 -0.08 0.01 0.02 -0.04 7.69 7.60 2b3zC1 SER 188 H 0.08 0.14 -0.18 -0.55 8.46 7.96 2b3zC1 SER 188 HA -0.07 0.17 0.81 -0.75 4.49 4.65 2b3zC1 SER 188 HB2 -0.08 0.05 0.07 -0.04 3.95 3.95 2b3zC1 SER 188 HB3 -0.13 -0.00 -0.08 -0.04 3.93 3.68 2b3zC1 ILE 189 H -0.03 0.93 0.42 -0.55 8.25 9.01 2b3zC1 ILE 189 HA 0.08 0.17 1.10 -0.75 4.18 4.77 2b3zC1 ILE 189 HB 0.02 -0.02 0.15 -0.04 1.89 2.00 2b3zC1 ILE 189 HG12 0.01 0.10 -0.13 -0.04 1.49 1.42 2b3zC1 ILE 189 HG13 0.05 0.05 -0.04 -0.04 1.21 1.23 2b3zC1 ILE 189 HG23 0.10 -0.04 -0.01 -0.04 0.93 0.94 2b3zC1 ILE 189 HD13 0.09 0.05 -0.42 -0.04 0.88 0.56 2b3zC1 LEU 190 H -0.05 0.71 0.36 -0.55 8.37 8.85 2b3zC1 LEU 190 HA 0.01 0.44 1.22 -0.75 4.35 5.26 2b3zC1 LEU 190 HB2 0.01 0.03 -0.15 -0.04 1.64 1.49 2b3zC1 LEU 190 HB3 -0.07 -0.01 -0.06 -0.04 1.64 1.45 2b3zC1 LEU 190 HG 0.03 -0.03 -0.15 -0.04 1.64 1.44 2b3zC1 LEU 190 HD13 0.05 -0.02 -0.29 -0.04 0.93 0.62 2b3zC1 LEU 190 HD23 0.06 0.00 -0.16 -0.04 0.89 0.75 2b3zC1 VAL 191 H 0.01 0.76 0.48 -0.55 8.24 8.93 2b3zC1 VAL 191 HA -0.09 0.12 0.94 -0.75 4.13 4.35 2b3zC1 VAL 191 HB -0.02 0.12 -0.04 -0.04 2.12 2.14 2b3zC1 VAL 191 HG13 -0.03 -0.07 -0.08 -0.04 0.97 0.75 2b3zC1 VAL 191 HG23 -0.07 -0.01 0.00 -0.04 0.95 0.83 2b3zC1 GLY 192 H -0.06 0.25 0.26 -0.55 8.43 8.34 2b3zC1 GLY 192 HA2 0.01 0.21 0.87 -0.51 4.01 4.59 2b3zC1 GLY 192 HA3 -0.02 -0.07 0.51 -0.51 4.01 3.93 2b3zC1 VAL 193 H 0.01 0.36 0.30 -0.55 8.24 8.36 2b3zC1 VAL 193 HA 0.01 0.18 0.46 -0.75 4.13 4.03 2b3zC1 VAL 193 HB 0.00 0.05 -0.10 -0.04 2.12 2.03 2b3zC1 VAL 193 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 2b3zC1 VAL 193 HG23 0.01 0.03 0.13 -0.04 0.95 1.08 2b3zC1 GLY 194 H -0.01 0.05 -0.15 -0.55 8.43 7.77 2b3zC1 GLY 194 HA2 -0.02 0.15 0.38 -0.51 4.01 4.01 2b3zC1 GLY 194 HA3 -0.03 0.02 0.28 -0.51 4.01 3.78 2b3zC1 THR 195 H -0.03 0.13 -0.39 -0.55 8.28 7.44 2b3zC1 THR 195 HA -0.04 0.08 0.37 -0.75 4.39 4.04 2b3zC1 THR 195 HB -0.04 0.17 0.05 -0.04 4.32 4.46 2b3zC1 THR 195 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.10 2b3zC1 VAL 196 H -0.02 0.17 -0.19 -0.55 8.24 7.65 2b3zC1 VAL 196 HA -0.02 0.02 0.49 -0.75 4.13 3.87 2b3zC1 VAL 196 HB -0.01 0.01 0.15 -0.04 2.12 2.23 2b3zC1 VAL 196 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 2b3zC1 VAL 196 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 2b3zC1 LYS 197 H -0.02 0.66 -0.02 -0.55 8.42 8.49 2b3zC1 LYS 197 HA -0.02 0.06 0.40 -0.75 4.32 4.01 2b3zC1 LYS 197 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 2b3zC1 LYS 197 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 2b3zC1 LYS 197 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.46 2b3zC1 LYS 197 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 2b3zC1 LYS 197 HD2 -0.00 -0.15 -0.23 -0.04 1.69 1.26 2b3zC1 LYS 197 HD3 -0.01 -0.09 -0.17 -0.04 1.68 1.37 2b3zC1 LYS 197 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.80 2b3zC1 LYS 197 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2b3zC1 ALA 198 H -0.03 0.30 -0.39 -0.55 8.40 7.74 2b3zC1 ALA 198 HA -0.03 0.09 0.58 -0.75 4.34 4.23 2b3zC1 ALA 198 HB3 -0.04 -0.05 0.10 -0.04 1.41 1.38 2b3zC1 ASP 199 H -0.03 0.51 0.15 -0.55 8.40 8.48 2b3zC1 ASP 199 HA -0.04 0.20 0.88 -0.75 4.63 4.91 2b3zC1 ASP 199 HB2 -0.03 -0.02 0.03 -0.04 2.71 2.64 2b3zC1 ASP 199 HB3 -0.04 -0.02 0.00 -0.04 2.70 2.61 2b3zC1 ASN 200 H -0.02 0.20 0.20 -0.55 8.53 8.36 2b3zC1 ASN 200 HA -0.02 -0.03 0.44 -0.75 4.76 4.40 2b3zC1 ASN 200 HB2 -0.02 0.06 -0.05 -0.04 2.88 2.83 2b3zC1 ASN 200 HB3 -0.02 0.25 0.18 -0.04 2.79 3.15 2b3zC1 ASN 200 HD21 -0.01 -0.05 0.10 -0.04 7.03 7.02 2b3zC1 ASN 200 HD22 -0.02 0.08 0.08 -0.04 7.74 7.84 2b3zC1 PRO 201 HA -0.01 0.17 0.45 -0.51 4.44 4.53 2b3zC1 PRO 201 HB2 -0.01 -0.14 0.04 -0.04 2.28 2.12 2b3zC1 PRO 201 HB3 -0.02 0.06 0.01 -0.04 2.02 2.03 2b3zC1 PRO 201 HG2 -0.01 0.07 -0.18 -0.04 2.03 1.88 2b3zC1 PRO 201 HG3 -0.02 -0.01 -0.10 -0.04 2.03 1.86 2b3zC1 PRO 201 HD2 -0.02 0.03 0.14 -0.04 3.68 3.79 2b3zC1 PRO 201 HD3 -0.02 0.09 0.05 -0.04 3.65 3.73 2b3zC1 SER 202 H -0.01 0.06 0.16 -0.55 8.46 8.13 2b3zC1 SER 202 HA 0.00 0.19 0.68 -0.75 4.49 4.61 2b3zC1 SER 202 HB2 0.00 0.08 0.02 -0.04 3.95 4.01 2b3zC1 SER 202 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 2b3zC1 LEU 203 H 0.00 -0.10 0.03 -0.55 8.37 7.75 2b3zC1 LEU 203 HA 0.02 -0.02 0.23 -0.75 4.35 3.82 2b3zC1 LEU 203 HB2 0.00 0.22 -0.28 -0.04 1.64 1.55 2b3zC1 LEU 203 HB3 0.01 0.04 0.11 -0.04 1.64 1.76 2b3zC1 LEU 203 HG -0.00 -0.12 -0.32 -0.04 1.64 1.16 2b3zC1 LEU 203 HD13 0.00 0.01 -0.19 -0.04 0.93 0.71 2b3zC1 LEU 203 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2b3zC1 THR 204 H 0.00 -0.06 -0.35 -0.55 8.28 7.33 2b3zC1 THR 204 HA -0.00 0.30 0.85 -0.75 4.39 4.78 2b3zC1 THR 204 HB -0.00 0.09 -0.16 -0.04 4.32 4.21 2b3zC1 THR 204 HG23 0.00 0.10 -0.20 -0.04 1.22 1.08 2b3zC1 CYS 205 H -0.01 0.25 0.09 -0.55 8.50 8.28 2b3zC1 CYS 205 HA -0.01 -0.01 0.55 -0.75 4.58 4.36 2b3zC1 CYS 205 HB2 -0.02 0.17 0.01 -0.04 2.97 3.09 2b3zC1 CYS 205 HB3 -0.02 0.01 0.10 -0.04 2.97 3.03 2b3zC1 ARG 206 H -0.01 0.11 0.19 -0.55 8.46 8.20 2b3zC1 ARG 206 HA -0.01 0.15 0.46 -0.75 4.34 4.19 2b3zC1 ARG 206 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.86 2b3zC1 ARG 206 HB3 -0.01 0.00 0.01 -0.04 1.80 1.76 2b3zC1 ARG 206 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.60 2b3zC1 ARG 206 HG3 -0.01 0.14 -0.03 -0.04 1.67 1.74 2b3zC1 ARG 206 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 2b3zC1 ARG 206 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2b3zC1 LEU 207 H -0.02 -0.02 -0.10 -0.55 8.37 7.68 2b3zC1 LEU 207 HA -0.02 0.05 0.32 -0.75 4.35 3.95 2b3zC1 LEU 207 HB2 -0.03 0.03 -0.04 -0.04 1.64 1.56 2b3zC1 LEU 207 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.58 2b3zC1 LEU 207 HG -0.03 -0.10 0.00 -0.04 1.64 1.47 2b3zC1 LEU 207 HD13 -0.05 0.01 -0.17 -0.04 0.93 0.68 2b3zC1 LEU 207 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 2b3zC1 PRO 208 HA -0.01 0.15 0.44 -0.51 4.44 4.51 2b3zC1 PRO 208 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 2b3zC1 PRO 208 HB3 -0.01 0.02 0.18 -0.04 2.02 2.18 2b3zC1 PRO 208 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 2b3zC1 PRO 208 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 2b3zC1 PRO 208 HD2 -0.02 0.07 0.14 -0.04 3.68 3.83 2b3zC1 PRO 208 HD3 -0.01 0.06 0.14 -0.04 3.65 3.79 2b3zC1 ASN 209 H -0.02 0.19 -0.81 -0.55 8.53 7.34 2b3zC1 ASN 209 HA -0.02 0.23 0.88 -0.75 4.76 5.10 2b3zC1 ASN 209 HB2 -0.02 -0.11 -0.13 -0.04 2.88 2.57 2b3zC1 ASN 209 HB3 -0.03 0.02 -0.03 -0.04 2.79 2.72 2b3zC1 ASN 209 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 2b3zC1 ASN 209 HD22 -0.03 -0.03 -0.01 -0.04 7.74 7.62 2b3zC1 VAL 210 H -0.01 0.24 -0.01 -0.55 8.24 7.90 2b3zC1 VAL 210 HA -0.02 0.19 0.75 -0.75 4.13 4.29 2b3zC1 VAL 210 HB -0.01 -0.16 -0.01 -0.04 2.12 1.89 2b3zC1 VAL 210 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2b3zC1 VAL 210 HG23 -0.01 0.09 0.01 -0.04 0.95 1.00 2b3zC1 THR 211 H -0.01 0.17 0.03 -0.55 8.28 7.92 2b3zC1 THR 211 HA 0.00 0.08 0.47 -0.75 4.39 4.19 2b3zC1 THR 211 HB -0.00 0.03 0.06 -0.04 4.32 4.37 2b3zC1 THR 211 HG23 0.01 -0.01 0.12 -0.04 1.22 1.29 2b3zC1 LYS 212 H -0.01 0.08 0.03 -0.55 8.42 7.96 2b3zC1 LYS 212 HA -0.00 0.05 0.32 -0.75 4.32 3.93 2b3zC1 LYS 212 HB2 -0.00 0.39 0.48 -0.04 1.87 2.69 2b3zC1 LYS 212 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.65 2b3zC1 LYS 212 HG2 -0.05 -0.08 0.04 -0.04 1.46 1.34 2b3zC1 LYS 212 HG3 -0.04 0.02 0.02 -0.04 1.46 1.41 2b3zC1 LYS 212 HD2 -0.01 0.06 -0.04 -0.04 1.69 1.66 2b3zC1 LYS 212 HD3 0.01 -0.01 0.07 -0.04 1.68 1.71 2b3zC1 LYS 212 HE2 -0.04 0.04 -0.04 -0.04 2.99 2.91 2b3zC1 LYS 212 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2b3zC1 GLN 213 H -0.01 0.09 0.15 -0.55 8.47 8.16 2b3zC1 GLN 213 HA -0.02 0.04 0.47 -0.75 4.36 4.09 2b3zC1 GLN 213 HB2 -0.01 0.01 0.23 -0.04 2.15 2.34 2b3zC1 GLN 213 HB3 -0.02 0.11 0.07 -0.04 2.02 2.14 2b3zC1 GLN 213 HG2 -0.00 -0.12 0.12 -0.04 2.40 2.35 2b3zC1 GLN 213 HG3 -0.00 0.15 0.06 -0.04 2.39 2.56 2b3zC1 GLN 213 HE21 -0.01 0.03 0.08 -0.04 6.97 7.03 2b3zC1 GLN 213 HE22 -0.01 -0.19 -0.03 -0.04 7.69 7.42 2b3zC1 PRO 214 HA -0.08 0.12 0.54 -0.51 4.44 4.51 2b3zC1 PRO 214 HB2 -0.03 -0.11 -0.15 -0.04 2.28 1.94 2b3zC1 PRO 214 HB3 -0.03 0.21 0.10 -0.04 2.02 2.26 2b3zC1 PRO 214 HG2 -0.02 0.00 0.06 -0.04 2.03 2.02 2b3zC1 PRO 214 HG3 -0.01 0.16 0.13 -0.04 2.03 2.27 2b3zC1 PRO 214 HD2 -0.02 -0.11 0.30 -0.04 3.68 3.81 2b3zC1 PRO 214 HD3 -0.03 0.20 0.28 -0.04 3.65 4.06 2b3zC1 VAL 215 H -0.18 0.51 0.44 -0.55 8.24 8.46 2b3zC1 VAL 215 HA -0.30 0.17 0.62 -0.75 4.13 3.87 2b3zC1 VAL 215 HB -0.50 -0.07 0.20 -0.04 2.12 1.71 2b3zC1 VAL 215 HG13 -1.52 -0.03 -0.20 -0.04 0.97 -0.83 2b3zC1 VAL 215 HG23 -0.57 0.03 0.10 -0.04 0.95 0.46 2b3zC1 ARG 216 H -0.17 0.75 0.33 -0.55 8.46 8.82 2b3zC1 ARG 216 HA -0.04 0.14 0.93 -0.75 4.34 4.62 2b3zC1 ARG 216 HB2 -0.00 -0.02 0.31 -0.04 1.90 2.14 2b3zC1 ARG 216 HB3 0.00 -0.13 0.05 -0.04 1.80 1.68 2b3zC1 ARG 216 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.65 2b3zC1 ARG 216 HG3 -0.06 0.10 -0.02 -0.04 1.67 1.66 2b3zC1 ARG 216 HD2 -0.02 -0.05 -0.13 -0.04 3.22 2.98 2b3zC1 ARG 216 HD3 -0.00 0.06 -0.15 -0.04 3.22 3.08 2b3zC1 VAL 217 H 0.00 0.77 0.38 -0.55 8.24 8.84 2b3zC1 VAL 217 HA 0.21 0.34 0.93 -0.75 4.13 4.86 2b3zC1 VAL 217 HB 0.07 -0.10 0.09 -0.04 2.12 2.14 2b3zC1 VAL 217 HG13 0.25 -0.03 -0.21 -0.04 0.97 0.94 2b3zC1 VAL 217 HG23 0.05 0.03 -0.15 -0.04 0.95 0.85 2b3zC1 ILE 218 H 0.23 0.73 0.42 -0.55 8.25 9.08 2b3zC1 ILE 218 HA 0.08 0.36 1.09 -0.75 4.18 4.95 2b3zC1 ILE 218 HB 0.12 -0.06 0.07 -0.04 1.89 1.98 2b3zC1 ILE 218 HG12 0.11 0.16 -0.23 -0.04 1.49 1.49 2b3zC1 ILE 218 HG13 0.07 0.01 -0.15 -0.04 1.21 1.09 2b3zC1 ILE 218 HG23 0.05 -0.03 -0.29 -0.04 0.93 0.62 2b3zC1 ILE 218 HD13 0.03 0.01 -0.26 -0.04 0.88 0.63 2b3zC1 LEU 219 H 0.07 0.55 0.33 -0.55 8.37 8.77 2b3zC1 LEU 219 HA 0.14 0.17 0.78 -0.75 4.35 4.69 2b3zC1 LEU 219 HB2 0.04 -0.15 0.24 -0.04 1.64 1.72 2b3zC1 LEU 219 HB3 0.03 -0.03 0.06 -0.04 1.64 1.66 2b3zC1 LEU 219 HG 0.05 0.08 -0.08 -0.04 1.64 1.65 2b3zC1 LEU 219 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 2b3zC1 LEU 219 HD23 -0.10 0.02 -0.16 -0.04 0.89 0.61 2b3zC1 ASP 220 H 0.13 0.81 0.21 -0.55 8.40 9.00 2b3zC1 ASP 220 HA 0.04 -0.01 0.96 -0.75 4.63 4.86 2b3zC1 ASP 220 HB2 0.06 0.05 -0.26 -0.04 2.71 2.52 2b3zC1 ASP 220 HB3 0.08 0.18 0.07 -0.04 2.70 2.98 2b3zC1 THR 221 H 0.04 0.13 0.03 -0.55 8.28 7.93 2b3zC1 THR 221 HA 0.05 0.09 0.32 -0.75 4.39 4.09 2b3zC1 THR 221 HB 0.02 -0.08 0.15 -0.04 4.32 4.37 2b3zC1 THR 221 HG23 0.02 0.04 -0.15 -0.04 1.22 1.09 2b3zC1 VAL 222 H 0.02 0.01 -0.11 -0.55 8.24 7.61 2b3zC1 VAL 222 HA 0.02 0.22 0.66 -0.75 4.13 4.28 2b3zC1 VAL 222 HB 0.01 -0.08 0.01 -0.04 2.12 2.02 2b3zC1 VAL 222 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2b3zC1 VAL 222 HG23 0.01 0.05 0.02 -0.04 0.95 0.99 2b3zC1 LEU 223 H 0.03 0.32 -0.35 -0.55 8.37 7.82 2b3zC1 LEU 223 HA 0.03 -0.00 0.28 -0.75 4.35 3.90 2b3zC1 LEU 223 HB2 0.02 -0.02 -0.32 -0.04 1.64 1.28 2b3zC1 LEU 223 HB3 0.01 0.01 0.35 -0.04 1.64 1.98 2b3zC1 LEU 223 HG 0.02 0.03 -0.06 -0.04 1.64 1.60 2b3zC1 LEU 223 HD13 0.01 0.02 -0.07 -0.04 0.93 0.84 2b3zC1 LEU 223 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 2b3zC1 SER 224 H 0.01 -0.06 -0.11 -0.55 8.46 7.76 2b3zC1 SER 224 HA 0.00 0.29 0.65 -0.75 4.49 4.69 2b3zC1 SER 224 HB2 -0.00 0.07 0.06 -0.04 3.95 4.04 2b3zC1 SER 224 HB3 0.00 0.02 -0.09 -0.04 3.93 3.82 2b3zC1 ILE 225 H 0.01 -0.05 -0.33 -0.55 8.25 7.34 2b3zC1 ILE 225 HA -0.00 0.02 0.27 -0.75 4.18 3.71 2b3zC1 ILE 225 HB 0.01 -0.13 -0.02 -0.04 1.89 1.71 2b3zC1 ILE 225 HG12 -0.02 0.20 -0.25 -0.04 1.49 1.38 2b3zC1 ILE 225 HG13 -0.00 -0.08 -0.02 -0.04 1.21 1.07 2b3zC1 ILE 225 HG23 -0.01 0.02 -0.27 -0.04 0.93 0.63 2b3zC1 ILE 225 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.70 2b3zC1 PRO 226 HA -0.03 0.07 0.52 -0.51 4.44 4.49 2b3zC1 PRO 226 HB2 -0.03 -0.06 0.07 -0.04 2.28 2.22 2b3zC1 PRO 226 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 2b3zC1 PRO 226 HG2 -0.02 0.11 -0.01 -0.04 2.03 2.08 2b3zC1 PRO 226 HG3 -0.02 0.10 0.06 -0.04 2.03 2.13 2b3zC1 PRO 226 HD2 -0.02 0.05 0.08 -0.04 3.68 3.75 2b3zC1 PRO 226 HD3 -0.01 0.05 0.12 -0.04 3.65 3.77 2b3zC1 GLU 227 H -0.04 0.18 0.17 -0.55 8.60 8.36 2b3zC1 GLU 227 HA -0.12 0.11 0.25 -0.75 4.29 3.78 2b3zC1 GLU 227 HB2 -0.06 -0.05 0.09 -0.04 2.09 2.03 2b3zC1 GLU 227 HB3 -0.13 0.06 -0.00 -0.04 1.99 1.89 2b3zC1 GLU 227 HG2 -0.06 0.04 -0.01 -0.04 2.34 2.26 2b3zC1 GLU 227 HG3 -0.04 0.05 0.08 -0.04 2.34 2.39 2b3zC1 ASP 228 H -0.06 0.01 -0.34 -0.55 8.40 7.46 2b3zC1 ASP 228 HA -0.09 0.20 0.51 -0.75 4.63 4.49 2b3zC1 ASP 228 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 2b3zC1 ASP 228 HB3 -0.03 -0.02 0.01 -0.04 2.70 2.63 2b3zC1 ALA 229 H -0.07 0.46 -0.51 -0.55 8.40 7.73 2b3zC1 ALA 229 HA -0.03 0.10 0.43 -0.75 4.34 4.08 2b3zC1 ALA 229 HB3 -0.03 0.00 0.05 -0.04 1.41 1.38 2b3zC1 LYS 230 H -0.01 0.25 0.16 -0.55 8.42 8.26 2b3zC1 LYS 230 HA 0.00 0.02 0.41 -0.75 4.32 4.00 2b3zC1 LYS 230 HB2 -0.01 0.19 0.01 -0.04 1.87 2.02 2b3zC1 LYS 230 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 2b3zC1 LYS 230 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 2b3zC1 LYS 230 HG3 -0.01 -0.01 0.12 -0.04 1.46 1.52 2b3zC1 LYS 230 HD2 -0.01 0.25 -0.07 -0.04 1.69 1.82 2b3zC1 LYS 230 HD3 -0.00 -0.09 -0.06 -0.04 1.68 1.49 2b3zC1 LYS 230 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.92 2b3zC1 LYS 230 HE3 -0.01 0.01 0.05 -0.04 2.99 3.00 2b3zC1 VAL 231 H -0.01 0.04 -0.35 -0.55 8.24 7.37 2b3zC1 VAL 231 HA 0.01 0.14 0.29 -0.75 4.13 3.82 2b3zC1 VAL 231 HB -0.00 -0.11 -0.04 -0.04 2.12 1.92 2b3zC1 VAL 231 HG13 0.03 0.01 -0.21 -0.04 0.97 0.75 2b3zC1 VAL 231 HG23 0.01 0.05 -0.12 -0.04 0.95 0.84 2b3zC1 ILE 232 H -0.04 0.48 -0.50 -0.55 8.25 7.64 2b3zC1 ILE 232 HA -0.01 0.21 0.86 -0.75 4.18 4.48 2b3zC1 ILE 232 HB -0.16 0.10 0.02 -0.04 1.89 1.81 2b3zC1 ILE 232 HG12 -0.07 0.00 -0.11 -0.04 1.49 1.28 2b3zC1 ILE 232 HG13 -0.03 -0.11 -0.44 -0.04 1.21 0.59 2b3zC1 ILE 232 HG23 -0.48 -0.00 -0.08 -0.04 0.93 0.33 2b3zC1 ILE 232 HD13 -0.08 -0.04 -0.17 -0.04 0.88 0.55 2b3zC1 CYS 233 H -0.03 0.27 0.04 -0.55 8.50 8.24 2b3zC1 CYS 233 HA 0.21 0.26 0.91 -0.75 4.58 5.21 2b3zC1 CYS 233 HB2 0.02 -0.03 -0.03 -0.04 2.97 2.89 2b3zC1 CYS 233 HB3 0.13 -0.02 -0.03 -0.04 2.97 3.00 2b3zC1 ASP 234 H 0.03 0.28 0.19 -0.55 8.40 8.35 2b3zC1 ASP 234 HA 0.04 0.02 0.31 -0.75 4.63 4.25 2b3zC1 ASP 234 HB2 0.02 -0.04 0.09 -0.04 2.71 2.75 2b3zC1 ASP 234 HB3 0.02 -0.11 0.20 -0.04 2.70 2.77 2b3zC1 GLN 235 H 0.07 0.10 -0.69 -0.55 8.47 7.41 2b3zC1 GLN 235 HA 0.06 0.06 0.22 -0.75 4.36 3.95 2b3zC1 GLN 235 HB2 0.08 0.07 -0.12 -0.04 2.15 2.13 2b3zC1 GLN 235 HB3 0.06 -0.06 0.17 -0.04 2.02 2.15 2b3zC1 GLN 235 HG2 0.16 0.07 0.02 -0.04 2.40 2.61 2b3zC1 GLN 235 HG3 0.10 0.03 0.07 -0.04 2.39 2.55 2b3zC1 GLN 235 HE21 0.10 -0.05 0.01 -0.04 6.97 7.00 2b3zC1 GLN 235 HE22 0.10 -0.05 -0.01 -0.04 7.69 7.69 2b3zC1 ILE 236 H 0.03 0.03 -0.22 -0.55 8.25 7.54 2b3zC1 ILE 236 HA 0.02 0.16 0.69 -0.75 4.18 4.29 2b3zC1 ILE 236 HB 0.02 -0.03 -0.07 -0.04 1.89 1.76 2b3zC1 ILE 236 HG12 0.02 0.04 -0.03 -0.04 1.49 1.48 2b3zC1 ILE 236 HG13 0.02 0.11 -0.20 -0.04 1.21 1.10 2b3zC1 ILE 236 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 2b3zC1 ILE 236 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2b3zC1 ALA 237 H 0.03 0.09 -0.02 -0.55 8.40 7.96 2b3zC1 ALA 237 HA 0.01 0.13 0.47 -0.75 4.34 4.20 2b3zC1 ALA 237 HB3 -0.01 0.06 -0.09 -0.04 1.41 1.32 2b3zC1 PRO 238 HA 0.11 0.10 0.53 -0.51 4.44 4.67 2b3zC1 PRO 238 HB2 -0.25 -0.09 0.09 -0.04 2.28 1.98 2b3zC1 PRO 238 HB3 0.12 0.02 0.08 -0.04 2.02 2.21 2b3zC1 PRO 238 HG2 -0.02 0.07 0.05 -0.04 2.03 2.08 2b3zC1 PRO 238 HG3 0.06 0.04 0.03 -0.04 2.03 2.12 2b3zC1 PRO 238 HD2 -0.06 0.27 0.06 -0.04 3.68 3.90 2b3zC1 PRO 238 HD3 -0.00 0.11 0.16 -0.04 3.65 3.88 2b3zC1 THR 239 H 0.21 0.24 0.23 -0.55 8.28 8.41 2b3zC1 THR 239 HA 0.06 0.25 1.07 -0.75 4.39 5.02 2b3zC1 THR 239 HB 0.13 -0.04 0.24 -0.04 4.32 4.62 2b3zC1 THR 239 HG23 0.10 -0.04 -0.16 -0.04 1.22 1.09 2b3zC1 TRP 240 H 0.22 0.49 0.16 -0.55 7.97 8.29 2b3zC1 TRP 240 HA 0.15 0.29 1.08 -0.75 4.62 5.39 2b3zC1 TRP 240 HB2 0.16 -0.07 0.05 -0.04 3.23 3.33 2b3zC1 TRP 240 HB3 0.15 -0.00 -0.04 -0.04 3.23 3.29 2b3zC1 TRP 240 HD1 0.12 0.02 -0.63 -0.04 7.22 6.69 2b3zC1 TRP 240 HE1 0.11 0.04 -0.05 -0.04 10.20 10.26 2b3zC1 TRP 240 HE3 0.03 -0.06 -0.09 -0.04 7.59 7.42 2b3zC1 TRP 240 HZ2 0.11 0.03 -0.01 -0.04 7.44 7.54 2b3zC1 TRP 240 HZ3 0.08 0.01 -0.02 -0.04 7.13 7.15 2b3zC1 TRP 240 HH2 0.11 0.12 -0.00 -0.04 7.19 7.38 2b3zC1 ILE 241 H 0.23 0.79 0.38 -0.55 8.25 9.10 2b3zC1 ILE 241 HA 0.25 0.17 1.12 -0.75 4.18 4.98 2b3zC1 ILE 241 HB 0.10 0.00 0.06 -0.04 1.89 2.01 2b3zC1 ILE 241 HG12 0.12 -0.03 -0.13 -0.04 1.49 1.41 2b3zC1 ILE 241 HG13 0.13 0.10 -0.23 -0.04 1.21 1.17 2b3zC1 ILE 241 HG23 0.11 -0.04 -0.21 -0.04 0.93 0.75 2b3zC1 ILE 241 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 2b3zC1 PHE 242 H 0.39 0.58 0.37 -0.55 8.34 9.12 2b3zC1 PHE 242 HA 0.16 0.30 1.03 -0.75 4.62 5.36 2b3zC1 PHE 242 HB2 0.06 -0.09 0.19 -0.04 3.15 3.27 2b3zC1 PHE 242 HB3 0.05 -0.04 0.03 -0.04 3.06 3.06 2b3zC1 PHE 242 HD2 0.05 -0.01 -0.14 -0.04 7.28 7.15 2b3zC1 PHE 242 HE2 -0.08 0.03 -0.11 -0.04 7.38 7.17 2b3zC1 PHE 242 HZ -0.41 0.08 -0.13 -0.04 7.32 6.82 2b3zC1 THR 243 H 0.12 0.68 0.31 -0.55 8.28 8.83 2b3zC1 THR 243 HA 0.10 0.13 0.81 -0.75 4.39 4.68 2b3zC1 THR 243 HB 0.04 -0.00 0.21 -0.04 4.32 4.53 2b3zC1 THR 243 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.17 2b3zC1 THR 244 H 0.04 0.31 0.25 -0.55 8.28 8.34 2b3zC1 THR 244 HA 0.05 0.29 0.86 -0.75 4.39 4.83 2b3zC1 THR 244 HB 0.03 0.10 0.16 -0.04 4.32 4.56 2b3zC1 THR 244 HG23 0.04 -0.00 -0.41 -0.04 1.22 0.81 2b3zC1 ALA 245 H 0.02 0.27 0.12 -0.55 8.40 8.27 2b3zC1 ALA 245 HA 0.01 0.13 0.42 -0.75 4.34 4.14 2b3zC1 ALA 245 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2b3zC1 ARG 246 H 0.02 0.02 -0.41 -0.55 8.46 7.53 2b3zC1 ARG 246 HA 0.01 0.15 0.60 -0.75 4.34 4.35 2b3zC1 ARG 246 HB2 0.01 -0.01 0.03 -0.04 1.90 1.90 2b3zC1 ARG 246 HB3 0.01 -0.01 0.12 -0.04 1.80 1.88 2b3zC1 ARG 246 HG2 0.01 0.04 0.01 -0.04 1.67 1.68 2b3zC1 ARG 246 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.57 2b3zC1 ARG 246 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2b3zC1 ARG 246 HD3 0.01 -0.00 0.00 -0.04 3.22 3.18 2b3zC1 ALA 247 H 0.02 0.34 -0.43 -0.55 8.40 7.77 2b3zC1 ALA 247 HA 0.01 0.16 0.42 -0.75 4.34 4.18 2b3zC1 ALA 247 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.35 2b3zC1 ASP 248 H 0.01 0.19 0.17 -0.55 8.40 8.22 2b3zC1 ASP 248 HA 0.00 0.07 0.44 -0.75 4.63 4.39 2b3zC1 ASP 248 HB2 0.00 0.12 0.17 -0.04 2.71 2.97 2b3zC1 ASP 248 HB3 0.00 -0.02 0.19 -0.04 2.70 2.83 2b3zC1 GLU 249 H 0.00 0.16 0.21 -0.55 8.60 8.43 2b3zC1 GLU 249 HA -0.00 0.15 0.33 -0.75 4.29 4.02 2b3zC1 GLU 249 HB2 -0.00 0.10 0.15 -0.04 2.09 2.29 2b3zC1 GLU 249 HB3 -0.00 -0.07 0.17 -0.04 1.99 2.05 2b3zC1 GLU 249 HG2 -0.00 -0.02 -0.29 -0.04 2.34 1.98 2b3zC1 GLU 249 HG3 -0.01 0.02 0.00 -0.04 2.34 2.32 2b3zC1 GLU 250 H 0.00 0.10 -0.02 -0.55 8.60 8.14 2b3zC1 GLU 250 HA 0.01 0.11 0.41 -0.75 4.29 4.07 2b3zC1 GLU 250 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2b3zC1 GLU 250 HB3 0.01 0.05 0.00 -0.04 1.99 2.02 2b3zC1 GLU 250 HG2 0.00 -0.05 0.07 -0.04 2.34 2.33 2b3zC1 GLU 250 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2b3zC1 LYS 251 H 0.01 0.06 -0.32 -0.55 8.42 7.62 2b3zC1 LYS 251 HA 0.01 0.04 0.37 -0.75 4.32 3.99 2b3zC1 LYS 251 HB2 0.00 -0.05 0.09 -0.04 1.87 1.87 2b3zC1 LYS 251 HB3 0.01 0.12 0.09 -0.04 1.79 1.96 2b3zC1 LYS 251 HG2 -0.00 0.01 -0.17 -0.04 1.46 1.26 2b3zC1 LYS 251 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 2b3zC1 LYS 251 HD2 -0.00 -0.07 0.04 -0.04 1.69 1.62 2b3zC1 LYS 251 HD3 0.00 0.07 0.09 -0.04 1.68 1.80 2b3zC1 LYS 251 HE2 -0.01 -0.09 -0.09 -0.04 2.99 2.76 2b3zC1 LYS 251 HE3 -0.02 -0.08 -0.03 -0.04 2.99 2.83 2b3zC1 LYS 252 H 0.00 0.47 -0.22 -0.55 8.42 8.12 2b3zC1 LYS 252 HA 0.01 0.00 0.32 -0.75 4.32 3.89 2b3zC1 LYS 252 HB2 -0.01 0.05 -0.03 -0.04 1.87 1.84 2b3zC1 LYS 252 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 2b3zC1 LYS 252 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 2b3zC1 LYS 252 HG3 -0.00 0.08 0.07 -0.04 1.46 1.56 2b3zC1 LYS 252 HD2 -0.00 -0.07 -0.12 -0.04 1.69 1.46 2b3zC1 LYS 252 HD3 0.00 0.04 -0.21 -0.04 1.68 1.48 2b3zC1 LYS 252 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2b3zC1 LYS 252 HE3 -0.03 0.00 -0.08 -0.04 2.99 2.84 2b3zC1 LYS 253 H 0.01 0.32 -0.30 -0.55 8.42 7.89 2b3zC1 LYS 253 HA 0.01 0.03 0.41 -0.75 4.32 4.01 2b3zC1 LYS 253 HB2 0.01 0.03 0.18 -0.04 1.87 2.04 2b3zC1 LYS 253 HB3 0.02 0.04 0.10 -0.04 1.79 1.90 2b3zC1 LYS 253 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 2b3zC1 LYS 253 HG3 -0.00 0.00 0.05 -0.04 1.46 1.47 2b3zC1 LYS 253 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2b3zC1 LYS 253 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 2b3zC1 LYS 253 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2b3zC1 LYS 253 HE3 -0.00 0.10 -0.04 -0.04 2.99 3.01 2b3zC1 ARG 254 H 0.04 0.57 0.04 -0.55 8.46 8.55 2b3zC1 ARG 254 HA 0.09 0.02 0.44 -0.75 4.34 4.13 2b3zC1 ARG 254 HB2 0.05 0.06 0.12 -0.04 1.90 2.09 2b3zC1 ARG 254 HB3 0.12 -0.02 0.03 -0.04 1.80 1.90 2b3zC1 ARG 254 HG2 0.06 -0.02 0.03 -0.04 1.67 1.70 2b3zC1 ARG 254 HG3 0.04 0.09 -0.01 -0.04 1.67 1.75 2b3zC1 ARG 254 HD2 0.07 0.02 -0.01 -0.04 3.22 3.26 2b3zC1 ARG 254 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 2b3zC1 LEU 255 H 0.05 0.44 -0.31 -0.55 8.37 8.00 2b3zC1 LEU 255 HA 0.06 0.08 0.54 -0.75 4.35 4.28 2b3zC1 LEU 255 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 2b3zC1 LEU 255 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.54 2b3zC1 LEU 255 HG -0.01 0.14 -0.00 -0.04 1.64 1.73 2b3zC1 LEU 255 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.73 2b3zC1 LEU 255 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 2b3zC1 SER 256 H 0.05 0.58 0.06 -0.55 8.46 8.60 2b3zC1 SER 256 HA 0.05 0.24 0.52 -0.75 4.49 4.54 2b3zC1 SER 256 HB2 0.01 0.03 0.16 -0.04 3.95 4.12 2b3zC1 SER 256 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 2b3zC1 ALA 257 H 0.10 0.35 -0.44 -0.55 8.40 7.86 2b3zC1 ALA 257 HA 0.01 -0.00 0.42 -0.75 4.34 4.02 2b3zC1 ALA 257 HB3 0.04 0.05 0.10 -0.04 1.41 1.56 2b3zC1 PHE 258 H 0.41 0.30 -0.19 -0.55 8.34 8.31 2b3zC1 PHE 258 HA 0.02 -0.01 0.43 -0.75 4.62 4.31 2b3zC1 PHE 258 HB2 0.02 0.13 0.19 -0.04 3.15 3.45 2b3zC1 PHE 258 HB3 0.03 0.16 0.23 -0.04 3.06 3.44 2b3zC1 PHE 258 HD2 0.01 0.19 0.16 -0.04 7.28 7.60 2b3zC1 PHE 258 HE2 0.01 -0.06 -0.00 -0.04 7.38 7.28 2b3zC1 PHE 258 HZ 0.01 -0.09 -0.03 -0.04 7.32 7.16 2b3zC1 GLY 259 H 0.10 0.42 -1.05 -0.55 8.43 7.36 2b3zC1 GLY 259 HA2 0.06 0.01 0.30 -0.51 4.01 3.87 2b3zC1 GLY 259 HA3 0.09 0.05 0.57 -0.51 4.01 4.21 2b3zC1 VAL 260 H 0.12 0.20 -0.04 -0.55 8.24 7.97 2b3zC1 VAL 260 HA 0.16 0.15 0.78 -0.75 4.13 4.47 2b3zC1 VAL 260 HB 0.08 0.04 -0.13 -0.04 2.12 2.08 2b3zC1 VAL 260 HG13 0.10 -0.01 -0.27 -0.04 0.97 0.74 2b3zC1 VAL 260 HG23 0.09 0.02 0.01 -0.04 0.95 1.02 2b3zC1 ASN 261 H 0.24 0.56 0.35 -0.55 8.53 9.13 2b3zC1 ASN 261 HA -0.13 0.12 0.79 -0.75 4.76 4.78 2b3zC1 ASN 261 HB2 0.06 0.02 0.17 -0.04 2.88 3.10 2b3zC1 ASN 261 HB3 -0.46 -0.06 -0.05 -0.04 2.79 2.18 2b3zC1 ASN 261 HD21 -0.33 0.01 -0.03 -0.04 7.03 6.65 2b3zC1 ASN 261 HD22 -0.71 -0.04 -0.06 -0.04 7.74 6.90 2b3zC1 ILE 262 H -0.21 0.24 0.16 -0.55 8.25 7.89 2b3zC1 ILE 262 HA -0.01 0.24 1.07 -0.75 4.18 4.73 2b3zC1 ILE 262 HB -0.09 0.01 0.12 -0.04 1.89 1.88 2b3zC1 ILE 262 HG12 0.02 -0.03 -0.15 -0.04 1.49 1.29 2b3zC1 ILE 262 HG13 -0.00 0.04 -0.41 -0.04 1.21 0.80 2b3zC1 ILE 262 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.58 2b3zC1 ILE 262 HD13 0.00 0.00 -0.01 -0.04 0.88 0.83 2b3zC1 PHE 263 H 0.02 0.80 0.37 -0.55 8.34 8.98 2b3zC1 PHE 263 HA -0.23 0.15 0.81 -0.75 4.62 4.60 2b3zC1 PHE 263 HB2 -1.03 -0.05 0.13 -0.04 3.15 2.15 2b3zC1 PHE 263 HB3 -0.37 -0.02 -0.08 -0.04 3.06 2.55 2b3zC1 PHE 263 HD2 -0.41 0.04 -0.12 -0.04 7.28 6.75 2b3zC1 PHE 263 HE2 -0.64 0.03 -0.11 -0.04 7.38 6.61 2b3zC1 PHE 263 HZ -1.08 0.05 -0.09 -0.04 7.32 6.17 2b3zC1 THR 264 H -0.04 0.23 0.07 -0.55 8.28 7.99 2b3zC1 THR 264 HA 0.04 0.12 0.72 -0.75 4.39 4.52 2b3zC1 THR 264 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 2b3zC1 THR 264 HG23 0.01 0.05 -0.25 -0.04 1.22 0.99 2b3zC1 LEU 265 H 0.11 0.60 0.24 -0.55 8.37 8.78 2b3zC1 LEU 265 HA 0.11 0.06 0.48 -0.75 4.35 4.24 2b3zC1 LEU 265 HB2 0.09 0.07 0.04 -0.04 1.64 1.80 2b3zC1 LEU 265 HB3 0.09 -0.16 0.11 -0.04 1.64 1.64 2b3zC1 LEU 265 HG 0.26 0.15 0.04 -0.04 1.64 2.05 2b3zC1 LEU 265 HD13 0.12 -0.04 -0.06 -0.04 0.93 0.91 2b3zC1 LEU 265 HD23 0.29 0.00 -0.08 -0.04 0.89 1.06 2b3zC1 GLU 266 H 0.05 0.09 0.17 -0.55 8.60 8.36 2b3zC1 GLU 266 HA 0.03 0.25 0.81 -0.75 4.29 4.62 2b3zC1 GLU 266 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 2b3zC1 GLU 266 HB3 0.02 0.00 0.14 -0.04 1.99 2.11 2b3zC1 GLU 266 HG2 0.02 0.08 -0.08 -0.04 2.34 2.32 2b3zC1 GLU 266 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 2b3zC1 THR 267 H 0.03 -0.03 -0.13 -0.55 8.28 7.61 2b3zC1 THR 267 HA 0.01 0.17 0.67 -0.75 4.39 4.49 2b3zC1 THR 267 HB 0.01 -0.10 0.15 -0.04 4.32 4.33 2b3zC1 THR 267 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 2b3zC1 GLU 268 H 0.01 0.13 0.15 -0.55 8.60 8.34 2b3zC1 GLU 268 HA 0.01 0.12 0.61 -0.75 4.29 4.27 2b3zC1 GLU 268 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 2b3zC1 GLU 268 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 2b3zC1 GLU 268 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 2b3zC1 GLU 268 HG3 0.00 0.00 -0.30 -0.04 2.34 2.01 2b3zC1 ARG 269 H 0.01 0.10 -0.08 -0.55 8.46 7.93 2b3zC1 ARG 269 HA 0.01 0.15 0.74 -0.75 4.34 4.48 2b3zC1 ARG 269 HB2 -0.01 -0.01 -0.05 -0.04 1.90 1.80 2b3zC1 ARG 269 HB3 -0.01 0.02 0.01 -0.04 1.80 1.78 2b3zC1 ARG 269 HG2 0.00 0.10 -0.14 -0.04 1.67 1.59 2b3zC1 ARG 269 HG3 -0.00 -0.04 -0.17 -0.04 1.67 1.42 2b3zC1 ARG 269 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 2b3zC1 ARG 269 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2b3zC1 ILE 270 H 0.01 0.08 0.04 -0.55 8.25 7.82 2b3zC1 ILE 270 HA 0.02 0.10 0.45 -0.75 4.18 4.00 2b3zC1 ILE 270 HB -0.01 -0.06 0.08 -0.04 1.89 1.86 2b3zC1 ILE 270 HG12 0.08 0.14 -0.21 -0.04 1.49 1.45 2b3zC1 ILE 270 HG13 0.04 -0.07 -0.06 -0.04 1.21 1.07 2b3zC1 ILE 270 HG23 -0.03 0.00 -0.22 -0.04 0.93 0.64 2b3zC1 ILE 270 HD13 0.07 0.01 -0.13 -0.04 0.88 0.79 2b3zC1 GLN 271 H -0.02 0.18 0.16 -0.55 8.47 8.24 2b3zC1 GLN 271 HA -0.07 0.20 0.86 -0.75 4.36 4.60 2b3zC1 GLN 271 HB2 -0.04 -0.12 0.13 -0.04 2.15 2.09 2b3zC1 GLN 271 HB3 -0.05 0.07 0.04 -0.04 2.02 2.04 2b3zC1 GLN 271 HG2 -0.01 0.05 -0.02 -0.04 2.40 2.38 2b3zC1 GLN 271 HG3 -0.02 0.04 0.01 -0.04 2.39 2.38 2b3zC1 GLN 271 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 2b3zC1 GLN 271 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.61 2b3zC1 ILE 272 H -0.17 0.22 0.07 -0.55 8.25 7.82 2b3zC1 ILE 272 HA -0.30 0.02 0.28 -0.75 4.18 3.42 2b3zC1 ILE 272 HB -0.33 0.10 0.06 -0.04 1.89 1.68 2b3zC1 ILE 272 HG12 -0.26 -0.02 0.03 -0.04 1.49 1.20 2b3zC1 ILE 272 HG13 -0.56 0.03 -0.21 -0.04 1.21 0.43 2b3zC1 ILE 272 HG23 -1.04 0.02 -0.12 -0.04 0.93 -0.25 2b3zC1 ILE 272 HD13 -0.43 -0.01 -0.08 -0.04 0.88 0.31 2b3zC1 PRO 273 HA -0.06 0.14 0.34 -0.51 4.44 4.35 2b3zC1 PRO 273 HB2 -0.04 -0.03 -0.02 -0.04 2.28 2.15 2b3zC1 PRO 273 HB3 -0.04 0.14 0.03 -0.04 2.02 2.11 2b3zC1 PRO 273 HG2 -0.05 0.08 0.03 -0.04 2.03 2.05 2b3zC1 PRO 273 HG3 -0.07 0.15 0.02 -0.04 2.03 2.09 2b3zC1 PRO 273 HD2 -0.09 -0.02 -0.07 -0.04 3.68 3.45 2b3zC1 PRO 273 HD3 -0.16 0.08 0.11 -0.04 3.65 3.65 2b3zC1 ASP 274 H -0.06 0.13 -0.40 -0.55 8.40 7.52 2b3zC1 ASP 274 HA 0.00 0.11 0.48 -0.75 4.63 4.46 2b3zC1 ASP 274 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 2b3zC1 ASP 274 HB3 0.04 -0.00 0.02 -0.04 2.70 2.71 2b3zC1 VAL 275 H -0.12 0.42 -0.01 -0.55 8.24 7.98 2b3zC1 VAL 275 HA -0.21 0.00 0.35 -0.75 4.13 3.52 2b3zC1 VAL 275 HB -0.29 0.14 0.12 -0.04 2.12 2.05 2b3zC1 VAL 275 HG13 -1.02 -0.00 -0.19 -0.04 0.97 -0.29 2b3zC1 VAL 275 HG23 -0.36 0.00 -0.05 -0.04 0.95 0.50 2b3zC1 LEU 276 H -0.09 0.60 -0.17 -0.55 8.37 8.16 2b3zC1 LEU 276 HA 0.04 0.02 0.36 -0.75 4.35 4.01 2b3zC1 LEU 276 HB2 0.00 0.06 0.06 -0.04 1.64 1.72 2b3zC1 LEU 276 HB3 0.07 0.06 -0.04 -0.04 1.64 1.69 2b3zC1 LEU 276 HG -0.04 0.01 -0.09 -0.04 1.64 1.48 2b3zC1 LEU 276 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 2b3zC1 LEU 276 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.91 2b3zC1 LYS 277 H 0.01 0.47 -0.15 -0.55 8.42 8.19 2b3zC1 LYS 277 HA 0.04 0.12 0.42 -0.75 4.32 4.15 2b3zC1 LYS 277 HB2 0.01 0.08 0.18 -0.04 1.87 2.10 2b3zC1 LYS 277 HB3 0.03 0.01 0.21 -0.04 1.79 2.00 2b3zC1 LYS 277 HG2 0.04 -0.03 -0.09 -0.04 1.46 1.34 2b3zC1 LYS 277 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 2b3zC1 LYS 277 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 2b3zC1 LYS 277 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2b3zC1 LYS 277 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 2b3zC1 LYS 277 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 2b3zC1 ILE 278 H 0.07 0.57 -0.10 -0.55 8.25 8.24 2b3zC1 ILE 278 HA 0.11 0.00 0.34 -0.75 4.18 3.88 2b3zC1 ILE 278 HB 0.22 0.07 0.11 -0.04 1.89 2.24 2b3zC1 ILE 278 HG12 0.13 -0.01 0.01 -0.04 1.49 1.57 2b3zC1 ILE 278 HG13 0.11 0.12 0.06 -0.04 1.21 1.47 2b3zC1 ILE 278 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 2b3zC1 ILE 278 HD13 0.23 -0.04 -0.08 -0.04 0.88 0.95 2b3zC1 LEU 279 H 0.11 0.58 -0.19 -0.55 8.37 8.33 2b3zC1 LEU 279 HA 0.30 -0.03 0.39 -0.75 4.35 4.26 2b3zC1 LEU 279 HB2 0.14 0.13 0.12 -0.04 1.64 1.98 2b3zC1 LEU 279 HB3 0.20 -0.04 -0.06 -0.04 1.64 1.69 2b3zC1 LEU 279 HG 0.07 0.12 -0.04 -0.04 1.64 1.74 2b3zC1 LEU 279 HD13 0.06 -0.04 -0.18 -0.04 0.93 0.74 2b3zC1 LEU 279 HD23 0.43 -0.02 -0.08 -0.04 0.89 1.17 2b3zC1 ALA 280 H 0.16 0.57 -0.17 -0.55 8.40 8.40 2b3zC1 ALA 280 HA 0.39 0.17 0.38 -0.75 4.34 4.53 2b3zC1 ALA 280 HB3 0.13 -0.01 0.20 -0.04 1.41 1.69 2b3zC1 GLU 281 H 0.13 0.53 -0.03 -0.55 8.60 8.69 2b3zC1 GLU 281 HA 0.12 -0.00 0.36 -0.75 4.29 4.02 2b3zC1 GLU 281 HB2 0.11 0.12 0.10 -0.04 2.09 2.38 2b3zC1 GLU 281 HB3 0.09 -0.08 0.03 -0.04 1.99 2.00 2b3zC1 GLU 281 HG2 0.06 -0.06 0.05 -0.04 2.34 2.35 2b3zC1 GLU 281 HG3 0.07 0.13 0.06 -0.04 2.34 2.56 2b3zC1 GLU 282 H 0.20 0.33 -0.67 -0.55 8.60 7.91 2b3zC1 GLU 282 HA 0.15 0.10 0.76 -0.75 4.29 4.55 2b3zC1 GLU 282 HB2 0.37 0.08 0.10 -0.04 2.09 2.60 2b3zC1 GLU 282 HB3 0.29 -0.07 0.16 -0.04 1.99 2.32 2b3zC1 GLU 282 HG2 0.13 0.14 -0.04 -0.04 2.34 2.53 2b3zC1 GLU 282 HG3 -0.04 -0.09 -0.04 -0.04 2.34 2.12 2b3zC1 GLY 283 H 0.22 0.69 -0.25 -0.55 8.43 8.53 2b3zC1 GLY 283 HA2 0.12 -0.01 0.29 -0.51 4.01 3.90 2b3zC1 GLY 283 HA3 0.13 0.11 0.75 -0.51 4.01 4.49 2b3zC1 ILE 284 H 0.21 0.29 -0.21 -0.55 8.25 7.99 2b3zC1 ILE 284 HA -0.01 -0.03 0.44 -0.75 4.18 3.83 2b3zC1 ILE 284 HB 0.18 0.04 -0.05 -0.04 1.89 2.02 2b3zC1 ILE 284 HG12 0.38 0.10 -0.02 -0.04 1.49 1.91 2b3zC1 ILE 284 HG13 0.11 -0.08 -0.03 -0.04 1.21 1.17 2b3zC1 ILE 284 HG23 0.05 -0.05 -0.23 -0.04 0.93 0.66 2b3zC1 ILE 284 HD13 -0.13 0.01 -0.06 -0.04 0.88 0.65 2b3zC1 MET 285 H -0.14 0.10 0.25 -0.55 8.47 8.12 2b3zC1 MET 285 HA -0.32 0.25 0.73 -0.75 4.52 4.43 2b3zC1 MET 285 HB2 -0.21 -0.03 0.06 -0.04 2.15 1.92 2b3zC1 MET 285 HB3 -0.30 -0.05 0.06 -0.04 2.03 1.71 2b3zC1 MET 285 HG2 -2.15 0.05 -0.10 -0.04 2.63 0.38 2b3zC1 MET 285 HG3 -0.52 0.15 0.05 -0.04 2.56 2.20 2b3zC1 MET 285 HE3 0.02 0.02 0.04 -0.04 2.10 2.14 2b3zC1 SER 286 H 0.03 0.14 0.07 -0.55 8.46 8.15 2b3zC1 SER 286 HA 0.23 0.22 0.77 -0.75 4.49 4.95 2b3zC1 SER 286 HB2 0.14 0.09 0.09 -0.04 3.95 4.22 2b3zC1 SER 286 HB3 0.03 0.08 -0.07 -0.04 3.93 3.93 2b3zC1 VAL 287 H 0.29 0.76 0.29 -0.55 8.24 9.03 2b3zC1 VAL 287 HA 0.14 0.24 0.92 -0.75 4.13 4.67 2b3zC1 VAL 287 HB 0.09 0.05 -0.21 -0.04 2.12 2.01 2b3zC1 VAL 287 HG13 0.14 -0.03 -0.16 -0.04 0.97 0.88 2b3zC1 VAL 287 HG23 -0.01 -0.03 -0.34 -0.04 0.95 0.52 2b3zC1 TYR 288 H 0.09 0.73 0.30 -0.55 8.29 8.86 2b3zC1 TYR 288 HA -0.37 0.15 0.85 -0.75 4.56 4.43 2b3zC1 TYR 288 HB2 -0.55 0.06 0.05 -0.04 3.06 2.58 2b3zC1 TYR 288 HB3 -0.15 0.01 0.30 -0.04 2.98 3.10 2b3zC1 TYR 288 HD2 -0.27 -0.01 -0.09 -0.04 7.15 6.74 2b3zC1 TYR 288 HE2 -0.11 -0.03 -0.17 -0.04 6.85 6.51 2b3zC1 VAL 289 H -0.30 0.90 0.37 -0.55 8.24 8.66 2b3zC1 VAL 289 HA -0.25 0.17 0.95 -0.75 4.13 4.25 2b3zC1 VAL 289 HB -0.36 -0.02 0.24 -0.04 2.12 1.95 2b3zC1 VAL 289 HG13 -0.33 -0.01 -0.20 -0.04 0.97 0.38 2b3zC1 VAL 289 HG23 -0.83 0.01 -0.12 -0.04 0.95 -0.03 2b3zC1 GLU 290 H -0.24 0.34 0.32 -0.55 8.60 8.48 2b3zC1 GLU 290 HA -0.25 0.25 0.83 -0.75 4.29 4.36 2b3zC1 GLU 290 HB2 -0.13 -0.07 0.17 -0.04 2.09 2.02 2b3zC1 GLU 290 HB3 -0.11 -0.05 -0.03 -0.04 1.99 1.76 2b3zC1 GLU 290 HG2 -0.43 0.02 -0.11 -0.04 2.34 1.77 2b3zC1 GLU 290 HG3 -0.30 0.07 -0.07 -0.04 2.34 2.00 2b3zC1 GLY 291 H -0.18 0.17 0.29 -0.55 8.43 8.16 2b3zC1 GLY 291 HA2 -0.23 0.27 1.04 -0.51 4.01 4.59 2b3zC1 GLY 291 HA3 -0.14 -0.04 0.34 -0.51 4.01 3.65 2b3zC1 GLY 292 H -0.19 0.25 0.14 -0.55 8.43 8.08 2b3zC1 GLY 292 HA2 -0.10 0.03 0.49 -0.51 4.01 3.92 2b3zC1 GLY 292 HA3 -0.13 0.04 0.92 -0.51 4.01 4.32 2b3zC1 SER 293 H -0.06 0.21 0.21 -0.55 8.46 8.27 2b3zC1 SER 293 HA 0.05 0.38 0.64 -0.75 4.49 4.80 2b3zC1 SER 293 HB2 0.01 0.07 -0.18 -0.04 3.95 3.81 2b3zC1 SER 293 HB3 -0.02 0.16 0.12 -0.04 3.93 4.15 2b3zC1 ALA 294 H -0.03 0.05 -0.10 -0.55 8.40 7.77 2b3zC1 ALA 294 HA 0.00 0.10 0.40 -0.75 4.34 4.08 2b3zC1 ALA 294 HB3 -0.01 0.03 0.07 -0.04 1.41 1.45 2b3zC1 VAL 295 H -0.05 -0.00 -0.18 -0.55 8.24 7.47 2b3zC1 VAL 295 HA 0.06 0.05 0.43 -0.75 4.13 3.92 2b3zC1 VAL 295 HB -0.13 0.22 0.12 -0.04 2.12 2.29 2b3zC1 VAL 295 HG13 0.14 0.02 -0.18 -0.04 0.97 0.92 2b3zC1 VAL 295 HG23 -0.01 -0.05 0.14 -0.04 0.95 0.99 2b3zC1 HIS 296 H -0.04 0.53 -0.27 -0.55 8.41 8.09 2b3zC1 HIS 296 HA 0.02 0.06 0.36 -0.75 4.63 4.32 2b3zC1 HIS 296 HB2 -0.01 0.06 0.19 -0.04 3.26 3.46 2b3zC1 HIS 296 HB3 -0.01 -0.00 -0.05 -0.04 3.20 3.09 2b3zC1 HIS 296 HD2 -0.19 -0.09 -0.09 -0.04 6.97 6.56 2b3zC1 HIS 296 HE1 -0.08 0.26 0.15 -0.04 7.75 8.03 2b3zC1 GLY 297 H 0.10 0.35 -0.36 -0.55 8.43 7.97 2b3zC1 GLY 297 HA2 0.04 0.05 0.26 -0.51 4.01 3.84 2b3zC1 GLY 297 HA3 0.02 0.07 0.14 -0.51 4.01 3.73 2b3zC1 SER 298 H 0.06 0.40 -0.38 -0.55 8.46 7.99 2b3zC1 SER 298 HA -0.03 0.01 0.51 -0.75 4.49 4.23 2b3zC1 SER 298 HB2 -0.04 0.10 0.14 -0.04 3.95 4.11 2b3zC1 SER 298 HB3 -0.10 -0.07 0.05 -0.04 3.93 3.77 2b3zC1 PHE 299 H 0.30 0.59 -0.01 -0.55 8.34 8.66 2b3zC1 PHE 299 HA 0.06 -0.02 0.34 -0.75 4.62 4.23 2b3zC1 PHE 299 HB2 0.04 0.09 0.14 -0.04 3.15 3.37 2b3zC1 PHE 299 HB3 0.09 0.02 -0.15 -0.04 3.06 2.97 2b3zC1 PHE 299 HD2 0.04 0.32 -0.02 -0.04 7.28 7.58 2b3zC1 PHE 299 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.23 2b3zC1 PHE 299 HZ -0.05 -0.01 -0.12 -0.04 7.32 7.11 2b3zC1 VAL 300 H 0.14 0.71 -0.21 -0.55 8.24 8.33 2b3zC1 VAL 300 HA 0.29 0.02 0.31 -0.75 4.13 3.99 2b3zC1 VAL 300 HB 0.04 0.06 0.01 -0.04 2.12 2.19 2b3zC1 VAL 300 HG13 0.21 -0.00 -0.18 -0.04 0.97 0.96 2b3zC1 VAL 300 HG23 -0.29 0.02 -0.09 -0.04 0.95 0.55 2b3zC1 LYS 301 H 0.03 0.44 -0.18 -0.55 8.42 8.15 2b3zC1 LYS 301 HA -0.14 0.04 0.43 -0.75 4.32 3.90 2b3zC1 LYS 301 HB2 -0.16 -0.00 0.17 -0.04 1.87 1.84 2b3zC1 LYS 301 HB3 -0.06 0.01 0.19 -0.04 1.79 1.89 2b3zC1 LYS 301 HG2 -0.11 -0.09 0.00 -0.04 1.46 1.22 2b3zC1 LYS 301 HG3 -0.08 0.05 -0.13 -0.04 1.46 1.25 2b3zC1 LYS 301 HD2 -0.51 0.06 0.01 -0.04 1.69 1.21 2b3zC1 LYS 301 HD3 -0.39 -0.14 -0.03 -0.04 1.68 1.09 2b3zC1 LYS 301 HE2 -0.12 -0.06 -0.01 -0.04 2.99 2.76 2b3zC1 LYS 301 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.87 2b3zC1 GLU 302 H 0.04 0.47 -0.16 -0.55 8.60 8.41 2b3zC1 GLU 302 HA 0.02 0.07 0.55 -0.75 4.29 4.18 2b3zC1 GLU 302 HB2 -0.03 0.03 -0.02 -0.04 2.09 2.03 2b3zC1 GLU 302 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.94 2b3zC1 GLU 302 HG2 -0.06 0.22 0.09 -0.04 2.34 2.55 2b3zC1 GLU 302 HG3 -0.13 -0.18 0.01 -0.04 2.34 2.00 2b3zC1 GLY 303 H 0.20 0.25 -0.46 -0.55 8.43 7.88 2b3zC1 GLY 303 HA2 0.10 0.01 0.32 -0.51 4.01 3.94 2b3zC1 GLY 303 HA3 0.02 0.07 0.49 -0.51 4.01 4.08 2b3zC1 CYS 304 H 0.24 0.55 -0.04 -0.55 8.50 8.71 2b3zC1 CYS 304 HA 0.04 0.27 0.82 -0.75 4.58 4.96 2b3zC1 CYS 304 HB2 0.05 -0.05 0.08 -0.04 2.97 3.01 2b3zC1 CYS 304 HB3 0.13 -0.03 0.11 -0.04 2.97 3.14 2b3zC1 PHE 305 H -0.27 0.30 -0.37 -0.55 8.34 7.44 2b3zC1 PHE 305 HA -0.05 0.12 0.76 -0.75 4.62 4.70 2b3zC1 PHE 305 HB2 -0.10 0.05 -0.06 -0.04 3.15 3.00 2b3zC1 PHE 305 HB3 0.04 -0.02 -0.35 -0.04 3.06 2.69 2b3zC1 PHE 305 HD2 -0.02 -0.02 -0.42 -0.04 7.28 6.77 2b3zC1 PHE 305 HE2 -0.02 0.05 -0.13 -0.04 7.38 7.24 2b3zC1 PHE 305 HZ -0.04 0.02 -0.13 -0.04 7.32 7.13 2b3zC1 GLN 306 H -0.22 0.45 0.35 -0.55 8.47 8.50 2b3zC1 GLN 306 HA -0.33 0.16 0.85 -0.75 4.36 4.29 2b3zC1 GLN 306 HB2 -1.29 0.05 0.20 -0.04 2.15 1.07 2b3zC1 GLN 306 HB3 -0.73 -0.01 0.10 -0.04 2.02 1.34 2b3zC1 GLN 306 HG2 -1.43 -0.01 0.08 -0.04 2.40 0.99 2b3zC1 GLN 306 HG3 -0.56 0.04 0.04 -0.04 2.39 1.88 2b3zC1 GLN 306 HE21 -0.09 0.03 -0.27 -0.04 6.97 6.61 2b3zC1 GLN 306 HE22 -0.16 0.04 -0.14 -0.04 7.69 7.38 2b3zC1 GLU 307 H 0.01 0.29 0.31 -0.55 8.60 8.67 2b3zC1 GLU 307 HA 0.05 0.27 0.94 -0.75 4.29 4.80 2b3zC1 GLU 307 HB2 0.12 0.04 -0.22 -0.04 2.09 1.99 2b3zC1 GLU 307 HB3 0.10 -0.07 0.06 -0.04 1.99 2.04 2b3zC1 GLU 307 HG2 -0.02 -0.02 -0.19 -0.04 2.34 2.07 2b3zC1 GLU 307 HG3 0.04 0.07 0.07 -0.04 2.34 2.48 2b3zC1 ILE 308 H -0.05 0.73 0.40 -0.55 8.25 8.79 2b3zC1 ILE 308 HA -0.27 0.15 1.03 -0.75 4.18 4.34 2b3zC1 ILE 308 HB -0.21 0.01 -0.13 -0.04 1.89 1.52 2b3zC1 ILE 308 HG12 -0.58 0.01 -0.01 -0.04 1.49 0.87 2b3zC1 ILE 308 HG13 -0.65 -0.01 -0.12 -0.04 1.21 0.38 2b3zC1 ILE 308 HG23 -0.43 -0.04 -0.10 -0.04 0.93 0.32 2b3zC1 ILE 308 HD13 -0.97 0.00 -0.14 -0.04 0.88 -0.27 2b3zC1 ILE 309 H -0.23 0.73 0.34 -0.55 8.25 8.54 2b3zC1 ILE 309 HA -0.14 0.31 1.26 -0.75 4.18 4.86 2b3zC1 ILE 309 HB -0.08 -0.01 0.21 -0.04 1.89 1.97 2b3zC1 ILE 309 HG12 -0.10 0.01 -0.06 -0.04 1.49 1.30 2b3zC1 ILE 309 HG13 -0.14 -0.08 -0.42 -0.04 1.21 0.52 2b3zC1 ILE 309 HG23 -0.18 -0.01 -0.19 -0.04 0.93 0.50 2b3zC1 ILE 309 HD13 -0.48 -0.00 -0.10 -0.04 0.88 0.25 2b3zC1 PHE 310 H -0.00 0.69 0.32 -0.55 8.34 8.80 2b3zC1 PHE 310 HA -0.14 0.26 1.15 -0.75 4.62 5.14 2b3zC1 PHE 310 HB2 0.09 0.00 0.10 -0.04 3.15 3.31 2b3zC1 PHE 310 HB3 -0.37 0.01 -0.14 -0.04 3.06 2.51 2b3zC1 PHE 310 HD2 0.02 0.10 -0.17 -0.04 7.28 7.19 2b3zC1 PHE 310 HE2 -0.15 0.01 -0.17 -0.04 7.38 7.03 2b3zC1 PHE 310 HZ -0.15 -0.01 -0.17 -0.04 7.32 6.94 2b3zC1 TYR 311 H 0.10 0.62 0.39 -0.55 8.29 8.86 2b3zC1 TYR 311 HA 0.09 0.23 1.07 -0.75 4.56 5.20 2b3zC1 TYR 311 HB2 -0.02 -0.04 0.26 -0.04 3.06 3.22 2b3zC1 TYR 311 HB3 0.03 -0.06 0.00 -0.04 2.98 2.91 2b3zC1 TYR 311 HD2 0.07 0.07 -0.07 -0.04 7.15 7.18 2b3zC1 TYR 311 HE2 0.14 0.01 -0.10 -0.04 6.85 6.85 2b3zC1 PHE 312 H 0.28 0.84 0.39 -0.55 8.34 9.30 2b3zC1 PHE 312 HA 0.04 0.27 0.87 -0.75 4.62 5.05 2b3zC1 PHE 312 HB2 0.04 0.02 0.15 -0.04 3.15 3.32 2b3zC1 PHE 312 HB3 0.03 0.01 -0.05 -0.04 3.06 3.00 2b3zC1 PHE 312 HD2 0.04 0.04 -0.12 -0.04 7.28 7.21 2b3zC1 PHE 312 HE2 0.14 -0.01 -0.09 -0.04 7.38 7.37 2b3zC1 PHE 312 HZ 0.14 -0.02 -0.09 -0.04 7.32 7.31 2b3zC1 ALA 313 H 0.13 0.42 0.32 -0.55 8.40 8.73 2b3zC1 ALA 313 HA 0.11 0.14 0.91 -0.75 4.34 4.74 2b3zC1 ALA 313 HB3 0.07 -0.04 0.04 -0.04 1.41 1.45 2b3zC1 PRO 314 HA 0.05 0.09 0.57 -0.51 4.44 4.63 2b3zC1 PRO 314 HB2 0.02 -0.01 0.30 -0.04 2.28 2.54 2b3zC1 PRO 314 HB3 0.03 0.03 0.17 -0.04 2.02 2.20 2b3zC1 PRO 314 HG2 0.03 -0.02 0.18 -0.04 2.03 2.18 2b3zC1 PRO 314 HG3 0.05 0.21 0.23 -0.04 2.03 2.47 2b3zC1 PRO 314 HD2 0.05 0.07 0.10 -0.04 3.68 3.86 2b3zC1 PRO 314 HD3 0.07 0.06 0.23 -0.04 3.65 3.97 2b3zC1 LYS 315 H 0.07 0.48 0.01 -0.55 8.42 8.43 2b3zC1 LYS 315 HA 0.03 0.21 0.74 -0.75 4.32 4.55 2b3zC1 LYS 315 HB2 0.06 -0.09 -0.08 -0.04 1.87 1.72 2b3zC1 LYS 315 HB3 0.05 0.01 -0.03 -0.04 1.79 1.77 2b3zC1 LYS 315 HG2 0.03 0.16 -0.15 -0.04 1.46 1.46 2b3zC1 LYS 315 HG3 0.05 -0.07 -0.44 -0.04 1.46 0.96 2b3zC1 LYS 315 HD2 0.08 -0.01 -0.13 -0.04 1.69 1.59 2b3zC1 LYS 315 HD3 0.06 -0.05 -0.10 -0.04 1.68 1.55 2b3zC1 LYS 315 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 2b3zC1 LYS 315 HE3 0.07 0.13 -0.03 -0.04 2.99 3.12 2b3zC1 LEU 316 H 0.03 0.32 0.10 -0.55 8.37 8.28 2b3zC1 LEU 316 HA 0.04 -0.03 0.93 -0.75 4.35 4.54 2b3zC1 LEU 316 HB2 0.02 0.06 0.11 -0.04 1.64 1.78 2b3zC1 LEU 316 HB3 0.02 0.02 -0.02 -0.04 1.64 1.61 2b3zC1 LEU 316 HG 0.02 -0.03 -0.35 -0.04 1.64 1.24 2b3zC1 LEU 316 HD13 0.01 0.02 -0.06 -0.04 0.93 0.87 2b3zC1 LEU 316 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 2b3zC1 ILE 317 H 0.03 0.02 0.09 -0.55 8.25 7.84 2b3zC1 ILE 317 HA 0.03 0.16 0.68 -0.75 4.18 4.30 2b3zC1 ILE 317 HB 0.02 -0.03 0.08 -0.04 1.89 1.92 2b3zC1 ILE 317 HG12 0.03 -0.12 -0.06 -0.04 1.49 1.30 2b3zC1 ILE 317 HG13 0.02 0.05 -0.19 -0.04 1.21 1.05 2b3zC1 ILE 317 HG23 0.03 0.11 -0.15 -0.04 0.93 0.88 2b3zC1 ILE 317 HD13 0.05 -0.00 -0.23 -0.04 0.88 0.65 2b3zC1 GLY 318 H 0.02 -0.05 0.06 -0.55 8.43 7.91 2b3zC1 GLY 318 HA2 0.01 0.05 0.29 -0.51 4.01 3.84 2b3zC1 GLY 318 HA3 0.01 0.11 0.40 -0.51 4.01 4.02 2b3zC1 GLY 319 H -0.00 0.09 0.06 -0.55 8.43 8.03 2b3zC1 GLY 319 HA2 0.00 -0.03 0.41 -0.51 4.01 3.89 2b3zC1 GLY 319 HA3 0.01 0.18 0.86 -0.51 4.01 4.55 2b3zC1 THR 320 H -0.07 0.13 0.16 -0.55 8.28 7.96 2b3zC1 THR 320 HA -0.11 0.10 0.37 -0.75 4.39 3.99 2b3zC1 THR 320 HB -0.48 -0.05 0.13 -0.04 4.32 3.88 2b3zC1 THR 320 HG23 -0.29 0.03 -0.03 -0.04 1.22 0.88 2b3zC1 HIS 321 H -0.10 -0.03 -0.19 -0.55 8.41 7.55 2b3zC1 HIS 321 HA 0.00 0.23 0.64 -0.75 4.63 4.74 2b3zC1 HIS 321 HB2 0.00 -0.03 0.03 -0.04 3.26 3.23 2b3zC1 HIS 321 HB3 -0.00 0.04 0.14 -0.04 3.20 3.33 2b3zC1 HIS 321 HD2 0.00 -0.03 0.02 -0.04 6.97 6.93 2b3zC1 HIS 321 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 2b3zC1 ALA 322 H 0.02 0.35 -0.45 -0.55 8.40 7.77 2b3zC1 ALA 322 HA 0.03 0.05 0.33 -0.75 4.34 4.00 2b3zC1 ALA 322 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 2b3zC1 PRO 323 HA 0.00 0.03 0.47 -0.51 4.44 4.43 2b3zC1 PRO 323 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 2b3zC1 PRO 323 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2b3zC1 PRO 323 HG2 -0.02 -0.17 0.06 -0.04 2.03 1.87 2b3zC1 PRO 323 HG3 -0.01 0.02 -0.04 -0.04 2.03 1.96 2b3zC1 PRO 323 HD2 0.01 0.26 -0.04 -0.04 3.68 3.86 2b3zC1 PRO 323 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 2b3zC1 SER 324 H -0.00 0.11 0.14 -0.55 8.46 8.15 2b3zC1 SER 324 HA -0.02 0.21 0.66 -0.75 4.49 4.59 2b3zC1 SER 324 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 2b3zC1 SER 324 HB3 -0.00 -0.08 0.07 -0.04 3.93 3.87 2b3zC1 LEU 325 H -0.06 0.35 0.20 -0.55 8.37 8.31 2b3zC1 LEU 325 HA -0.14 0.03 0.36 -0.75 4.35 3.85 2b3zC1 LEU 325 HB2 -0.11 -0.02 0.12 -0.04 1.64 1.59 2b3zC1 LEU 325 HB3 -0.33 -0.01 -0.10 -0.04 1.64 1.16 2b3zC1 LEU 325 HG -0.25 0.18 -0.04 -0.04 1.64 1.49 2b3zC1 LEU 325 HD13 -0.47 -0.00 -0.06 -0.04 0.93 0.36 2b3zC1 LEU 325 HD23 -0.72 -0.01 -0.20 -0.04 0.89 -0.08 2b3zC1 ILE 326 H 0.01 0.15 -0.10 -0.55 8.25 7.76 2b3zC1 ILE 326 HA 0.06 0.17 0.98 -0.75 4.18 4.64 2b3zC1 ILE 326 HB 0.05 0.01 0.05 -0.04 1.89 1.97 2b3zC1 ILE 326 HG12 0.11 -0.10 -0.17 -0.04 1.49 1.28 2b3zC1 ILE 326 HG13 0.11 0.04 -0.10 -0.04 1.21 1.22 2b3zC1 ILE 326 HG23 0.04 0.05 -0.13 -0.04 0.93 0.85 2b3zC1 ILE 326 HD13 0.13 0.04 -0.24 -0.04 0.88 0.77 2b3zC1 SER 327 H 0.03 0.42 -0.07 -0.55 8.46 8.29 2b3zC1 SER 327 HA 0.00 0.26 0.64 -0.75 4.49 4.63 2b3zC1 SER 327 HB2 0.00 -0.22 -0.57 -0.04 3.95 3.12 2b3zC1 SER 327 HB3 -0.00 -0.31 0.13 -0.04 3.93 3.70 2b3zC1 GLY 328 H -0.01 0.02 0.07 -0.55 8.43 7.97 2b3zC1 GLY 328 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 2b3zC1 GLY 328 HA3 -0.03 0.01 0.39 -0.51 4.01 3.88 2b3zC1 GLU 329 H -0.06 0.04 0.11 -0.55 8.60 8.14 2b3zC1 GLU 329 HA -0.05 0.08 0.46 -0.75 4.29 4.02 2b3zC1 GLU 329 HB2 -0.12 -0.06 0.17 -0.04 2.09 2.03 2b3zC1 GLU 329 HB3 -0.08 0.12 0.02 -0.04 1.99 2.01 2b3zC1 GLU 329 HG2 -0.04 -0.04 -0.00 -0.04 2.34 2.22 2b3zC1 GLU 329 HG3 -0.06 -0.06 0.07 -0.04 2.34 2.25 2b3zC1 GLY 330 H -0.20 -0.02 0.02 -0.55 8.43 7.68 2b3zC1 GLY 330 HA2 -0.26 -0.01 0.28 -0.51 4.01 3.50 2b3zC1 GLY 330 HA3 -0.08 0.21 0.47 -0.51 4.01 4.10 2b3zC1 PHE 331 H 0.03 0.12 0.07 -0.55 8.34 8.00 2b3zC1 PHE 331 HA 0.01 0.08 0.60 -0.75 4.62 4.56 2b3zC1 PHE 331 HB2 0.02 -0.01 -0.05 -0.04 3.15 3.06 2b3zC1 PHE 331 HB3 0.01 -0.01 -0.13 -0.04 3.06 2.89 2b3zC1 PHE 331 HD2 0.02 -0.04 -0.00 -0.04 7.28 7.22 2b3zC1 PHE 331 HE2 0.04 0.03 -0.00 -0.04 7.38 7.40 2b3zC1 PHE 331 HZ 0.07 0.18 0.00 -0.04 7.32 7.53 2b3zC1 GLN 332 H 0.11 0.12 0.13 -0.55 8.47 8.28 2b3zC1 GLN 332 HA 0.05 0.16 0.45 -0.75 4.36 4.27 2b3zC1 GLN 332 HB2 0.05 -0.04 0.04 -0.04 2.15 2.16 2b3zC1 GLN 332 HB3 0.03 0.00 0.04 -0.04 2.02 2.05 2b3zC1 GLN 332 HG2 0.03 -0.00 0.09 -0.04 2.40 2.48 2b3zC1 GLN 332 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 2b3zC1 GLN 332 HE21 -0.02 0.04 -0.10 -0.04 6.97 6.85 2b3zC1 GLN 332 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 2b3zC1 SER 333 H 0.10 0.12 -0.03 -0.55 8.46 8.11 2b3zC1 SER 333 HA 0.04 0.26 0.98 -0.75 4.49 5.02 2b3zC1 SER 333 HB2 0.03 0.09 -0.10 -0.04 3.95 3.93 2b3zC1 SER 333 HB3 0.04 -0.00 0.04 -0.04 3.93 3.96 2b3zC1 MET 334 H 0.02 0.23 0.11 -0.55 8.47 8.28 2b3zC1 MET 334 HA 0.00 0.11 0.35 -0.75 4.52 4.23 2b3zC1 MET 334 HB2 0.01 -0.03 0.11 -0.04 2.15 2.19 2b3zC1 MET 334 HB3 -0.00 0.08 0.03 -0.04 2.03 2.09 2b3zC1 MET 334 HG2 0.02 -0.01 0.07 -0.04 2.63 2.68 2b3zC1 MET 334 HG3 0.01 0.03 0.04 -0.04 2.56 2.59 2b3zC1 MET 334 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 2b3zC1 LYS 335 H 0.00 0.02 -0.33 -0.55 8.42 7.56 2b3zC1 LYS 335 HA -0.02 0.10 0.36 -0.75 4.32 4.00 2b3zC1 LYS 335 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 2b3zC1 LYS 335 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.77 2b3zC1 LYS 335 HG2 0.01 -0.15 -0.09 -0.04 1.46 1.18 2b3zC1 LYS 335 HG3 0.00 0.09 -0.29 -0.04 1.46 1.22 2b3zC1 LYS 335 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2b3zC1 LYS 335 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2b3zC1 LYS 335 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2b3zC1 LYS 335 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.88 2b3zC1 ASP 336 H -0.01 0.51 -0.47 -0.55 8.40 7.88 2b3zC1 ASP 336 HA -0.06 0.22 0.85 -0.75 4.63 4.89 2b3zC1 ASP 336 HB2 0.09 -0.04 0.05 -0.04 2.71 2.77 2b3zC1 ASP 336 HB3 0.07 0.01 0.14 -0.04 2.70 2.86 2b3zC1 VAL 337 H -0.14 0.38 -0.14 -0.55 8.24 7.78 2b3zC1 VAL 337 HA -1.10 0.12 0.74 -0.75 4.13 3.13 2b3zC1 VAL 337 HB -0.30 -0.02 0.04 -0.04 2.12 1.80 2b3zC1 VAL 337 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 2b3zC1 VAL 337 HG23 -0.11 0.07 -0.10 -0.04 0.95 0.77 2b3zC1 PRO 338 HA -0.14 0.04 0.42 -0.51 4.44 4.25 2b3zC1 PRO 338 HB2 -0.07 -0.04 -0.04 -0.04 2.28 2.09 2b3zC1 PRO 338 HB3 -0.10 0.01 0.07 -0.04 2.02 1.96 2b3zC1 PRO 338 HG2 -0.07 0.05 0.08 -0.04 2.03 2.05 2b3zC1 PRO 338 HG3 -0.18 0.07 0.06 -0.04 2.03 1.95 2b3zC1 PRO 338 HD2 -0.63 0.02 0.18 -0.04 3.68 3.21 2b3zC1 PRO 338 HD3 -1.21 0.27 0.35 -0.04 3.65 3.02 2b3zC1 LEU 339 H -0.09 0.13 0.17 -0.55 8.37 8.04 2b3zC1 LEU 339 HA -0.09 0.07 0.81 -0.75 4.35 4.39 2b3zC1 LEU 339 HB2 -0.07 -0.01 0.08 -0.04 1.64 1.61 2b3zC1 LEU 339 HB3 -0.06 0.01 0.19 -0.04 1.64 1.73 2b3zC1 LEU 339 HG -0.07 0.29 -0.07 -0.04 1.64 1.74 2b3zC1 LEU 339 HD13 -0.07 -0.05 0.05 -0.04 0.93 0.83 2b3zC1 LEU 339 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 2b3zC1 LEU 340 H -0.12 0.07 0.07 -0.55 8.37 7.84 2b3zC1 LEU 340 HA -0.08 0.12 0.69 -0.75 4.35 4.33 2b3zC1 LEU 340 HB2 -0.18 -0.06 -0.05 -0.04 1.64 1.31 2b3zC1 LEU 340 HB3 -0.15 -0.07 0.02 -0.04 1.64 1.39 2b3zC1 LEU 340 HG 0.05 0.00 -0.40 -0.04 1.64 1.26 2b3zC1 LEU 340 HD13 0.05 -0.01 -0.37 -0.04 0.93 0.56 2b3zC1 LEU 340 HD23 0.00 -0.02 -0.23 -0.04 0.89 0.60 2b3zC1 GLN 341 H -0.14 0.44 0.26 -0.55 8.47 8.49 2b3zC1 GLN 341 HA -0.17 0.08 0.72 -0.75 4.36 4.24 2b3zC1 GLN 341 HB2 -0.06 0.10 -0.22 -0.04 2.15 1.93 2b3zC1 GLN 341 HB3 -0.04 -0.01 0.01 -0.04 2.02 1.94 2b3zC1 GLN 341 HG2 0.01 0.18 -0.08 -0.04 2.40 2.46 2b3zC1 GLN 341 HG3 -0.01 -0.07 0.11 -0.04 2.39 2.38 2b3zC1 GLN 341 HE21 0.01 -0.04 0.00 -0.04 6.97 6.89 2b3zC1 GLN 341 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 2b3zC1 PHE 342 H -0.07 0.13 0.13 -0.55 8.34 7.97 2b3zC1 PHE 342 HA -0.01 0.12 0.74 -0.75 4.62 4.71 2b3zC1 PHE 342 HB2 -0.01 -0.01 0.15 -0.04 3.15 3.24 2b3zC1 PHE 342 HB3 -0.01 -0.00 0.01 -0.04 3.06 3.01 2b3zC1 PHE 342 HD2 -0.01 0.06 -0.01 -0.04 7.28 7.27 2b3zC1 PHE 342 HE2 -0.01 -0.00 -0.08 -0.04 7.38 7.25 2b3zC1 PHE 342 HZ -0.00 0.00 -0.07 -0.04 7.32 7.21 2b3zC1 THR 343 H 0.15 0.76 0.53 -0.55 8.28 9.17 2b3zC1 THR 343 HA 0.07 0.18 0.90 -0.75 4.39 4.79 2b3zC1 THR 343 HB 0.06 -0.01 -0.06 -0.04 4.32 4.27 2b3zC1 THR 343 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 2b3zC1 ASP 344 H 0.11 0.29 0.31 -0.55 8.40 8.56 2b3zC1 ASP 344 HA 0.04 0.09 0.55 -0.75 4.63 4.55 2b3zC1 ASP 344 HB2 0.05 0.16 -0.23 -0.04 2.71 2.65 2b3zC1 ASP 344 HB3 0.05 -0.05 -0.00 -0.04 2.70 2.65 2b3zC1 ILE 345 H 0.00 0.20 0.02 -0.55 8.25 7.93 2b3zC1 ILE 345 HA -0.03 0.35 1.01 -0.75 4.18 4.75 2b3zC1 ILE 345 HB -0.09 0.00 0.09 -0.04 1.89 1.85 2b3zC1 ILE 345 HG12 -0.04 -0.07 0.02 -0.04 1.49 1.36 2b3zC1 ILE 345 HG13 -0.04 0.01 0.18 -0.04 1.21 1.32 2b3zC1 ILE 345 HG23 -0.22 -0.02 -0.11 -0.04 0.93 0.54 2b3zC1 ILE 345 HD13 -0.11 0.01 -0.01 -0.04 0.88 0.72 2b3zC1 THR 346 H 0.01 0.35 0.12 -0.55 8.28 8.21 2b3zC1 THR 346 HA 0.01 0.17 1.05 -0.75 4.39 4.87 2b3zC1 THR 346 HB 0.03 0.07 0.03 -0.04 4.32 4.41 2b3zC1 THR 346 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 2b3zC1 GLN 347 H 0.02 0.14 0.19 -0.55 8.47 8.27 2b3zC1 GLN 347 HA 0.05 0.09 0.78 -0.75 4.36 4.52 2b3zC1 GLN 347 HB2 0.02 -0.02 0.08 -0.04 2.15 2.19 2b3zC1 GLN 347 HB3 0.02 -0.06 0.17 -0.04 2.02 2.11 2b3zC1 GLN 347 HG2 0.03 -0.13 -0.22 -0.04 2.40 2.04 2b3zC1 GLN 347 HG3 0.05 0.29 -0.10 -0.04 2.39 2.58 2b3zC1 GLN 347 HE21 0.02 -0.11 -0.02 -0.04 6.97 6.82 2b3zC1 GLN 347 HE22 0.03 0.23 0.11 -0.04 7.69 8.02 2b3zC1 ILE 348 H 0.09 0.49 0.07 -0.55 8.25 8.35 2b3zC1 ILE 348 HA 0.07 0.17 0.89 -0.75 4.18 4.55 2b3zC1 ILE 348 HB 0.19 -0.07 0.04 -0.04 1.89 2.01 2b3zC1 ILE 348 HG12 0.10 0.08 -0.18 -0.04 1.49 1.44 2b3zC1 ILE 348 HG13 0.12 0.08 -0.37 -0.04 1.21 1.00 2b3zC1 ILE 348 HG23 0.09 -0.03 -0.27 -0.04 0.93 0.68 2b3zC1 ILE 348 HD13 0.30 -0.00 -0.08 -0.04 0.88 1.05 2b3zC1 GLY 349 H 0.04 0.22 0.04 -0.55 8.43 8.18 2b3zC1 GLY 349 HA2 0.03 0.08 0.33 -0.51 4.01 3.94 2b3zC1 GLY 349 HA3 0.04 -0.08 0.57 -0.51 4.01 4.04 2b3zC1 ARG 350 H 0.04 0.04 0.22 -0.55 8.46 8.20 2b3zC1 ARG 350 HA 0.03 0.19 0.60 -0.75 4.34 4.40 2b3zC1 ARG 350 HB2 0.03 0.05 0.20 -0.04 1.90 2.14 2b3zC1 ARG 350 HB3 0.02 0.02 0.12 -0.04 1.80 1.92 2b3zC1 ARG 350 HG2 0.03 -0.09 0.16 -0.04 1.67 1.72 2b3zC1 ARG 350 HG3 0.04 -0.03 0.07 -0.04 1.67 1.71 2b3zC1 ARG 350 HD2 0.02 0.06 0.03 -0.04 3.22 3.29 2b3zC1 ARG 350 HD3 0.01 0.04 0.06 -0.04 3.22 3.28 2b3zC1 ASP 351 H 0.07 0.23 -0.35 -0.55 8.40 7.81 2b3zC1 ASP 351 HA 0.09 0.23 0.99 -0.75 4.63 5.19 2b3zC1 ASP 351 HB2 0.15 0.02 0.03 -0.04 2.71 2.88 2b3zC1 ASP 351 HB3 0.16 0.20 0.08 -0.04 2.70 3.10 2b3zC1 ILE 352 H 0.16 0.77 0.37 -0.55 8.25 8.99 2b3zC1 ILE 352 HA 0.08 0.13 0.97 -0.75 4.18 4.61 2b3zC1 ILE 352 HB 0.11 -0.03 0.09 -0.04 1.89 2.03 2b3zC1 ILE 352 HG12 0.03 0.04 -0.17 -0.04 1.49 1.35 2b3zC1 ILE 352 HG13 0.06 -0.03 -0.30 -0.04 1.21 0.90 2b3zC1 ILE 352 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 2b3zC1 ILE 352 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.74 2b3zC1 LYS 353 H 0.05 0.54 0.18 -0.55 8.42 8.64 2b3zC1 LYS 353 HA -0.12 0.24 1.06 -0.75 4.32 4.75 2b3zC1 LYS 353 HB2 -0.03 -0.09 -0.01 -0.04 1.87 1.69 2b3zC1 LYS 353 HB3 0.01 0.18 0.21 -0.04 1.79 2.14 2b3zC1 LYS 353 HG2 -0.14 -0.01 -0.36 -0.04 1.46 0.91 2b3zC1 LYS 353 HG3 -0.74 0.01 -0.14 -0.04 1.46 0.55 2b3zC1 LYS 353 HD2 0.14 -0.03 -0.10 -0.04 1.69 1.66 2b3zC1 LYS 353 HD3 0.06 -0.02 -0.08 -0.04 1.68 1.61 2b3zC1 LYS 353 HE2 0.09 -0.02 -0.13 -0.04 2.99 2.89 2b3zC1 LYS 353 HE3 0.10 0.01 -0.14 -0.04 2.99 2.93 2b3zC1 LEU 354 H 0.06 0.74 0.37 -0.55 8.37 9.00 2b3zC1 LEU 354 HA 0.02 0.24 1.13 -0.75 4.35 4.98 2b3zC1 LEU 354 HB2 0.25 -0.07 0.12 -0.04 1.64 1.90 2b3zC1 LEU 354 HB3 0.08 0.01 0.06 -0.04 1.64 1.75 2b3zC1 LEU 354 HG 0.45 0.03 -0.04 -0.04 1.64 2.04 2b3zC1 LEU 354 HD13 -0.14 -0.00 -0.06 -0.04 0.93 0.69 2b3zC1 LEU 354 HD23 0.00 -0.07 -0.45 -0.04 0.89 0.33 2b3zC1 THR 355 H 0.08 0.63 0.45 -0.55 8.28 8.90 2b3zC1 THR 355 HA -0.02 0.42 1.30 -0.75 4.39 5.33 2b3zC1 THR 355 HB -0.01 0.02 0.05 -0.04 4.32 4.34 2b3zC1 THR 355 HG23 0.05 -0.04 0.04 -0.04 1.22 1.22 2b3zC1 ALA 356 H -0.05 0.64 0.46 -0.55 8.40 8.90 2b3zC1 ALA 356 HA 0.01 0.18 1.05 -0.75 4.34 4.83 2b3zC1 ALA 356 HB3 -0.17 -0.03 -0.10 -0.04 1.41 1.08 2b3zC1 LYS 357 H -0.05 0.54 0.38 -0.55 8.42 8.74 2b3zC1 LYS 357 HA 0.02 0.18 0.86 -0.75 4.32 4.62 2b3zC1 LYS 357 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 2b3zC1 LYS 357 HB3 -0.02 0.14 0.22 -0.04 1.79 2.09 2b3zC1 LYS 357 HG2 0.03 0.10 0.10 -0.04 1.46 1.65 2b3zC1 LYS 357 HG3 0.03 -0.18 -0.33 -0.04 1.46 0.94 2b3zC1 LYS 357 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 2b3zC1 LYS 357 HD3 0.06 0.06 0.04 -0.04 1.68 1.80 2b3zC1 LYS 357 HE2 0.13 0.01 -0.03 -0.04 2.99 3.05 2b3zC1 LYS 357 HE3 0.07 -0.06 -0.06 -0.04 2.99 2.89 2b3zC1 PRO 358 HA -0.09 0.04 0.44 -0.51 4.44 4.33 2b3zC1 PRO 358 HB2 -0.18 0.01 0.04 -0.04 2.28 2.12 2b3zC1 PRO 358 HB3 -0.25 -0.01 0.11 -0.04 2.02 1.83 2b3zC1 PRO 358 HG2 -0.53 0.31 0.18 -0.04 2.03 1.95 2b3zC1 PRO 358 HG3 -0.64 -0.04 -0.03 -0.04 2.03 1.28 2b3zC1 PRO 358 HD2 -0.13 0.21 0.28 -0.04 3.68 3.99 2b3zC1 PRO 358 HD3 -0.04 0.07 -0.04 -0.04 3.65 3.59 2b3zC1 THR 359 H -0.09 0.12 0.10 -0.55 8.28 7.86 2b3zC1 THR 359 HA -0.06 0.04 0.27 -0.75 4.39 3.88 2b3zC1 THR 359 HB -0.05 -0.03 0.06 -0.04 4.32 4.26 2b3zC1 THR 359 HG23 -0.07 0.07 -0.39 -0.04 1.22 0.79