============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 4 1.000 14.076 -3.267 -46.137 -99.200 -91.000 HIS 19 0.900 5.133 -5.550 -59.302 -99.200 -91.000 TYR 39 0.840 5.978 -14.844 -36.911 -99.200 -91.000 TYR 44 0.840 -11.957 -6.081 -46.912 -99.200 -91.000 TYR 60 0.840 -1.271 3.580 -54.542 -99.200 -91.000 PHE 80 1.000 10.053 2.514 -28.111 -99.200 -91.000 TYR 91 0.840 -0.836 5.259 -33.495 -99.200 -91.000 TYR 104 0.840 16.344 -4.975 -41.157 -99.200 -91.000 TRP 111 1.040 2.573 6.466 -34.245 -99.200 -91.000 TRP6 111 1.020 2.764 6.614 -36.582 -99.200 -91.000 TYR 126 0.840 -4.638 -11.861 -29.461 -99.200 -91.000 PHE 131 1.000 -5.829 -2.173 -30.572 -99.200 -91.000 HIS 138 0.900 -10.639 -1.657 -22.104 -99.200 -91.000 TYR 173 0.840 -19.021 -11.073 -21.727 -99.200 -91.000 TYR 187 0.840 -13.203 -20.908 -38.046 -99.200 -91.000 TYR 203 0.840 -32.165 -6.412 -43.105 -99.200 -91.000 TRP 215 1.040 -28.799 -12.162 -29.793 -99.200 -91.000 TRP6 215 1.020 -29.761 -11.331 -31.771 -99.200 -91.000 TYR 236 0.840 -33.472 -0.473 -19.022 -99.200 -91.000 TYR 256 0.840 -39.255 5.153 -31.215 -99.200 -91.000 PHE 258 1.000 -29.309 4.215 -30.282 -99.200 -91.000 TYR 272 0.840 -4.698 8.468 -36.658 -99.200 -91.000 TRP 281 1.040 -1.639 -4.139 -28.425 -99.200 -91.000 TRP6 281 1.020 -1.548 -6.063 -29.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y9eE1 SER 2 HA -0.02 -0.01 0.21 -0.75 4.49 3.91 1y9eE1 SER 2 HB2 -0.02 0.02 0.02 -0.04 3.95 3.92 1y9eE1 SER 2 HB3 -0.04 -0.05 0.01 -0.04 3.93 3.81 1y9eE1 THR 3 H -0.05 0.04 0.13 -0.55 8.28 7.85 1y9eE1 THR 3 HA -0.03 0.22 0.66 -0.75 4.39 4.49 1y9eE1 THR 3 HB -0.17 -0.03 -0.14 -0.04 4.32 3.93 1y9eE1 THR 3 HG23 0.01 0.04 0.15 -0.04 1.22 1.37 1y9eE1 LEU 4 H -0.00 0.18 0.18 -0.55 8.37 8.18 1y9eE1 LEU 4 HA -0.05 0.33 1.19 -0.75 4.35 5.07 1y9eE1 LEU 4 HB2 -0.02 -0.03 0.06 -0.04 1.64 1.62 1y9eE1 LEU 4 HB3 -0.08 0.09 0.10 -0.04 1.64 1.70 1y9eE1 LEU 4 HG -0.03 -0.19 -0.31 -0.04 1.64 1.07 1y9eE1 LEU 4 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1y9eE1 LEU 4 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.60 1y9eE1 PHE 5 H -0.19 0.71 0.38 -0.55 8.34 8.68 1y9eE1 PHE 5 HA 0.07 0.05 0.67 -0.75 4.62 4.65 1y9eE1 PHE 5 HB2 0.24 0.07 0.12 -0.04 3.15 3.53 1y9eE1 PHE 5 HB3 0.11 -0.01 -0.34 -0.04 3.06 2.78 1y9eE1 PHE 5 HD2 -0.01 0.00 -0.28 -0.04 7.28 6.96 1y9eE1 PHE 5 HE2 0.02 -0.03 -0.50 -0.04 7.38 6.82 1y9eE1 PHE 5 HZ 0.04 -0.01 -0.28 -0.04 7.32 7.02 1y9eE1 GLN 6 H 0.27 0.16 0.23 -0.55 8.47 8.58 1y9eE1 GLN 6 HA -0.07 0.28 1.06 -0.75 4.36 4.88 1y9eE1 GLN 6 HB2 0.10 -0.05 0.14 -0.04 2.15 2.29 1y9eE1 GLN 6 HB3 0.04 0.08 -0.00 -0.04 2.02 2.10 1y9eE1 GLN 6 HG2 0.05 -0.14 -0.09 -0.04 2.40 2.19 1y9eE1 GLN 6 HG3 0.04 -0.01 0.00 -0.04 2.39 2.39 1y9eE1 GLN 6 HE21 -0.01 0.02 -0.12 -0.04 6.97 6.82 1y9eE1 GLN 6 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.54 1y9eE1 ALA 7 H -0.01 0.39 0.25 -0.55 8.40 8.49 1y9eE1 ALA 7 HA 0.18 0.22 1.14 -0.75 4.34 5.12 1y9eE1 ALA 7 HB3 0.26 -0.00 -0.11 -0.04 1.41 1.52 1y9eE1 LEU 8 H 0.08 0.94 0.33 -0.55 8.37 9.18 1y9eE1 LEU 8 HA 0.05 0.14 1.01 -0.75 4.35 4.80 1y9eE1 LEU 8 HB2 0.04 -0.01 0.03 -0.04 1.64 1.67 1y9eE1 LEU 8 HB3 0.04 0.03 0.22 -0.04 1.64 1.90 1y9eE1 LEU 8 HG 0.02 0.01 -0.57 -0.04 1.64 1.06 1y9eE1 LEU 8 HD13 0.02 0.03 -0.26 -0.04 0.93 0.68 1y9eE1 LEU 8 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 1y9eE1 GLN 9 H 0.05 0.71 0.36 -0.55 8.47 9.04 1y9eE1 GLN 9 HA 0.06 0.18 0.94 -0.75 4.36 4.79 1y9eE1 GLN 9 HB2 0.06 -0.02 -0.21 -0.04 2.15 1.94 1y9eE1 GLN 9 HB3 0.05 -0.00 0.02 -0.04 2.02 2.05 1y9eE1 GLN 9 HG2 0.07 -0.08 -0.32 -0.04 2.40 2.04 1y9eE1 GLN 9 HG3 0.07 -0.01 -0.16 -0.04 2.39 2.25 1y9eE1 GLN 9 HE21 0.05 0.05 -0.17 -0.04 6.97 6.85 1y9eE1 GLN 9 HE22 0.07 -0.04 -0.24 -0.04 7.69 7.43 1y9eE1 ALA 10 H 0.08 0.37 0.27 -0.55 8.40 8.58 1y9eE1 ALA 10 HA 0.00 -0.06 0.96 -0.75 4.34 4.49 1y9eE1 ALA 10 HB3 0.17 0.06 0.09 -0.04 1.41 1.69 1y9eE1 GLU 11 H -0.05 -0.09 0.41 -0.55 8.60 8.32 1y9eE1 GLU 11 HA 0.06 0.16 0.71 -0.75 4.29 4.47 1y9eE1 LYS 12 H -0.01 0.27 0.12 -0.55 8.42 8.25 1y9eE1 LYS 12 HA -0.20 -0.15 0.67 -0.75 4.32 3.89 1y9eE1 LYS 12 HB2 -0.70 0.12 -0.08 -0.04 1.87 1.17 1y9eE1 LYS 12 HB3 -0.03 0.00 -0.06 -0.04 1.79 1.66 1y9eE1 LYS 12 HG2 -0.06 0.07 -0.30 -0.04 1.46 1.14 1y9eE1 LYS 12 HG3 -0.20 -0.08 -0.11 -0.04 1.46 1.03 1y9eE1 LYS 12 HD2 0.00 0.04 -0.11 -0.04 1.69 1.58 1y9eE1 LYS 12 HD3 0.13 -0.03 -0.08 -0.04 1.68 1.66 1y9eE1 LYS 12 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1y9eE1 LYS 12 HE3 0.12 0.03 -0.03 -0.04 2.99 3.07 1y9eE1 ASN 13 H -0.07 0.04 -0.01 -0.55 8.53 7.95 1y9eE1 ASN 13 HA -0.01 0.15 0.55 -0.75 4.76 4.70 1y9eE1 ASN 13 HB2 -0.00 0.03 -0.04 -0.04 2.88 2.82 1y9eE1 ASN 13 HB3 -0.00 0.15 -0.25 -0.04 2.79 2.65 1y9eE1 ASN 13 HD21 -0.00 0.04 -0.07 -0.04 7.03 6.96 1y9eE1 ASN 13 HD22 0.00 0.07 -0.10 -0.04 7.74 7.67 1y9eE1 ALA 14 H -0.00 0.17 0.09 -0.55 8.40 8.11 1y9eE1 ALA 14 HA -0.00 0.07 0.29 -0.75 4.34 3.95 1y9eE1 ALA 14 HB3 -0.01 0.02 0.22 -0.04 1.41 1.60 1y9eE1 ASP 15 H -0.03 0.42 0.35 -0.55 8.40 8.59 1y9eE1 ASP 15 HA -0.06 0.01 0.63 -0.75 4.63 4.46 1y9eE1 ASP 15 HB2 -0.02 0.02 0.13 -0.04 2.71 2.79 1y9eE1 ASP 15 HB3 -0.01 0.15 -0.23 -0.04 2.70 2.57 1y9eE1 ASP 16 H -0.07 0.05 0.25 -0.55 8.40 8.08 1y9eE1 ASP 16 HA -0.07 0.35 1.27 -0.75 4.63 5.42 1y9eE1 ASP 16 HB2 -0.05 0.02 -0.02 -0.04 2.71 2.62 1y9eE1 ASP 16 HB3 -0.05 0.07 0.17 -0.04 2.70 2.86 1y9eE1 VAL 17 H -0.15 -0.20 0.19 -0.55 8.24 7.53 1y9eE1 VAL 17 HA -0.30 0.39 0.84 -0.75 4.13 4.31 1y9eE1 VAL 17 HB -0.18 0.19 0.46 -0.04 2.12 2.54 1y9eE1 VAL 17 HG13 -0.41 -0.01 -0.23 -0.04 0.97 0.28 1y9eE1 VAL 17 HG23 -0.38 -0.06 -0.41 -0.04 0.95 0.05 1y9eE1 SER 18 H -0.16 0.13 0.35 -0.55 8.46 8.23 1y9eE1 SER 18 HA -0.16 0.46 1.36 -0.75 4.49 5.40 1y9eE1 SER 18 HB2 -0.51 0.02 -0.12 -0.04 3.95 3.30 1y9eE1 SER 18 HB3 -0.08 0.05 -0.10 -0.04 3.93 3.75 1y9eE1 VAL 19 H -0.18 -0.30 0.35 -0.55 8.24 7.56 1y9eE1 VAL 19 HA -0.11 0.42 0.61 -0.75 4.13 4.30 1y9eE1 VAL 19 HB -0.15 0.44 0.05 -0.04 2.12 2.41 1y9eE1 VAL 19 HG13 -0.05 -0.05 -0.06 -0.04 0.97 0.77 1y9eE1 VAL 19 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.69 1y9eE1 HIS 20 H -0.03 0.22 0.25 -0.55 8.41 8.30 1y9eE1 HIS 20 HA 0.00 0.25 0.87 -0.75 4.63 5.00 1y9eE1 HIS 20 HB2 -0.01 -0.05 -0.06 -0.04 3.26 3.10 1y9eE1 HIS 20 HB3 -0.00 0.02 0.10 -0.04 3.20 3.27 1y9eE1 HIS 20 HD2 -0.01 -0.05 -0.08 -0.04 6.97 6.79 1y9eE1 HIS 20 HE1 -0.02 0.01 -0.10 -0.04 7.75 7.60 1y9eE1 VAL 21 H 0.08 0.16 0.13 -0.55 8.24 8.06 1y9eE1 VAL 21 HA 0.05 0.36 1.03 -0.75 4.13 4.81 1y9eE1 VAL 21 HB 0.04 -0.05 0.25 -0.04 2.12 2.31 1y9eE1 VAL 21 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1y9eE1 VAL 21 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.86 1y9eE1 LYS 22 H 0.03 0.22 0.13 -0.55 8.42 8.24 1y9eE1 LYS 22 HA -0.01 0.17 0.81 -0.75 4.32 4.53 1y9eE1 LYS 22 HB2 -0.04 0.00 -0.10 -0.04 1.87 1.69 1y9eE1 LYS 22 HB3 -0.03 -0.02 0.11 -0.04 1.79 1.81 1y9eE1 LYS 22 HG2 0.03 0.01 -0.01 -0.04 1.46 1.44 1y9eE1 LYS 22 HG3 0.01 0.00 -0.05 -0.04 1.46 1.39 1y9eE1 LYS 22 HD2 0.09 -0.05 -0.33 -0.04 1.69 1.36 1y9eE1 LYS 22 HD3 0.13 -0.03 -0.06 -0.04 1.68 1.68 1y9eE1 LYS 22 HE2 -0.04 0.04 -0.11 -0.04 2.99 2.84 1y9eE1 LYS 22 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.81 1y9eE1 THR 23 H -0.07 0.16 0.11 -0.55 8.28 7.94 1y9eE1 THR 23 HA -0.18 0.28 1.03 -0.75 4.39 4.77 1y9eE1 THR 23 HB -0.08 -0.06 0.21 -0.04 4.32 4.36 1y9eE1 THR 23 HG23 -0.11 -0.00 -0.10 -0.04 1.22 0.96 1y9eE1 ILE 24 H -0.48 0.21 0.08 -0.55 8.25 7.51 1y9eE1 ILE 24 HA -0.20 0.14 0.91 -0.75 4.18 4.27 1y9eE1 ILE 24 HB -0.54 0.05 -0.22 -0.04 1.89 1.14 1y9eE1 ILE 24 HG12 -0.53 -0.03 -0.05 -0.04 1.49 0.84 1y9eE1 ILE 24 HG13 -0.19 0.05 -0.17 -0.04 1.21 0.86 1y9eE1 ILE 24 HG23 -0.05 -0.01 -0.03 -0.04 0.93 0.79 1y9eE1 ILE 24 HD13 -0.05 0.00 -0.15 -0.04 0.88 0.64 1y9eE1 SER 25 H -0.12 0.12 0.12 -0.55 8.46 8.04 1y9eE1 SER 25 HA -0.05 0.43 1.00 -0.75 4.49 5.11 1y9eE1 SER 25 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 1y9eE1 SER 25 HB3 -0.05 0.05 0.01 -0.04 3.93 3.90 1y9eE1 THR 26 H 0.10 0.74 0.30 -0.55 8.28 8.87 1y9eE1 THR 26 HA 0.23 0.05 0.24 -0.75 4.39 4.15 1y9eE1 THR 26 HB -0.08 0.02 0.07 -0.04 4.32 4.29 1y9eE1 THR 26 HG23 -0.38 0.04 -0.03 -0.04 1.22 0.80 1y9eE1 GLU 27 H 0.02 -0.02 -0.51 -0.55 8.60 7.55 1y9eE1 GLU 27 HA 0.01 0.29 0.82 -0.75 4.29 4.66 1y9eE1 GLU 27 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.05 1y9eE1 GLU 27 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 1y9eE1 GLU 27 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.32 1y9eE1 GLU 27 HG3 -0.01 -0.10 -0.18 -0.04 2.34 2.01 1y9eE1 ASP 28 H 0.05 0.47 -0.20 -0.55 8.40 8.17 1y9eE1 ASP 28 HA 0.02 0.28 0.94 -0.75 4.63 5.11 1y9eE1 ASP 28 HB2 0.03 -0.03 0.10 -0.04 2.71 2.76 1y9eE1 ASP 28 HB3 0.01 -0.00 0.09 -0.04 2.70 2.76 1y9eE1 LEU 29 H 0.09 0.20 -0.33 -0.55 8.37 7.79 1y9eE1 LEU 29 HA 0.09 0.02 0.57 -0.75 4.35 4.28 1y9eE1 LEU 29 HB2 0.04 0.15 -0.05 -0.04 1.64 1.74 1y9eE1 LEU 29 HB3 0.03 -0.00 -0.08 -0.04 1.64 1.54 1y9eE1 LEU 29 HG 0.25 -0.00 -0.13 -0.04 1.64 1.71 1y9eE1 LEU 29 HD13 -0.14 -0.02 -0.27 -0.04 0.93 0.46 1y9eE1 LEU 29 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.90 1y9eE1 PRO 30 HA 0.00 0.04 0.45 -0.51 4.44 4.41 1y9eE1 PRO 30 HB2 -0.02 0.05 0.05 -0.04 2.28 2.32 1y9eE1 PRO 30 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.09 1y9eE1 PRO 30 HG2 0.03 0.04 0.16 -0.04 2.03 2.22 1y9eE1 PRO 30 HG3 0.03 0.04 0.13 -0.04 2.03 2.19 1y9eE1 PRO 30 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 1y9eE1 PRO 30 HD3 0.05 0.19 0.17 -0.04 3.65 4.02 1y9eE1 LYS 31 H -0.02 0.04 0.17 -0.55 8.42 8.05 1y9eE1 LYS 31 HA -0.02 0.26 0.29 -0.75 4.32 4.10 1y9eE1 LYS 31 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.84 1y9eE1 LYS 31 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 1y9eE1 LYS 31 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1y9eE1 LYS 31 HG3 -0.00 0.26 -0.17 -0.04 1.46 1.51 1y9eE1 LYS 31 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.56 1y9eE1 LYS 31 HD3 -0.00 0.04 0.05 -0.04 1.68 1.73 1y9eE1 LYS 31 HE2 0.00 -0.05 0.05 -0.04 2.99 2.95 1y9eE1 LYS 31 HE3 0.00 0.16 0.06 -0.04 2.99 3.17 1y9eE1 ASP 32 H -0.04 -0.11 -0.03 -0.55 8.40 7.68 1y9eE1 ASP 32 HA -0.05 0.13 0.44 -0.75 4.63 4.39 1y9eE1 ASP 32 HB2 -0.09 0.01 -0.01 -0.04 2.71 2.58 1y9eE1 ASP 32 HB3 -0.05 -0.00 0.08 -0.04 2.70 2.68 1y9eE1 GLY 33 H -0.10 0.01 -0.37 -0.55 8.43 7.43 1y9eE1 GLY 33 HA2 -0.18 -0.10 -0.08 -0.51 4.01 3.14 1y9eE1 GLY 33 HA3 -0.13 0.03 -0.45 -0.51 4.01 2.95 1y9eE1 VAL 34 H -0.16 0.79 0.15 -0.55 8.24 8.48 1y9eE1 VAL 34 HA -0.07 0.07 0.72 -0.75 4.13 4.10 1y9eE1 VAL 34 HB -0.24 0.11 0.09 -0.04 2.12 2.04 1y9eE1 VAL 34 HG13 -0.18 -0.00 -0.23 -0.04 0.97 0.52 1y9eE1 VAL 34 HG23 -0.11 -0.04 0.02 -0.04 0.95 0.78 1y9eE1 LEU 35 H -0.04 0.36 0.20 -0.55 8.37 8.35 1y9eE1 LEU 35 HA -0.03 0.20 0.52 -0.75 4.35 4.29 1y9eE1 LEU 35 HB2 -0.02 0.13 0.10 -0.04 1.64 1.82 1y9eE1 LEU 35 HB3 0.00 -0.16 0.16 -0.04 1.64 1.61 1y9eE1 LEU 35 HG -0.02 0.07 -0.03 -0.04 1.64 1.61 1y9eE1 LEU 35 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.79 1y9eE1 LEU 35 HD23 0.02 -0.05 -0.04 -0.04 0.89 0.77 1y9eE1 ILE 36 H -0.02 0.28 0.29 -0.55 8.25 8.25 1y9eE1 ILE 36 HA -0.06 0.10 1.13 -0.75 4.18 4.60 1y9eE1 ILE 36 HB -0.09 0.06 -0.12 -0.04 1.89 1.70 1y9eE1 ILE 36 HG12 -0.11 -0.02 -0.40 -0.04 1.49 0.92 1y9eE1 ILE 36 HG13 -0.10 0.10 -0.83 -0.04 1.21 0.34 1y9eE1 ILE 36 HG23 -0.10 -0.03 -0.51 -0.04 0.93 0.24 1y9eE1 ILE 36 HD13 -0.16 -0.00 -0.31 -0.04 0.88 0.36 1y9eE1 LYS 37 H -0.13 0.48 0.27 -0.55 8.42 8.48 1y9eE1 LYS 37 HA -0.76 -0.00 0.75 -0.75 4.32 3.55 1y9eE1 LYS 37 HB2 -0.29 0.00 0.10 -0.04 1.87 1.65 1y9eE1 LYS 37 HB3 -0.17 0.02 0.21 -0.04 1.79 1.80 1y9eE1 LYS 37 HG2 -0.20 0.00 -0.12 -0.04 1.46 1.10 1y9eE1 LYS 37 HG3 -0.44 0.02 -0.13 -0.04 1.46 0.87 1y9eE1 LYS 37 HD2 -0.31 0.01 -0.02 -0.04 1.69 1.32 1y9eE1 LYS 37 HD3 -0.13 -0.00 -0.01 -0.04 1.68 1.50 1y9eE1 LYS 37 HE2 -0.12 0.01 -0.03 -0.04 2.99 2.81 1y9eE1 LYS 37 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.88 1y9eE1 VAL 38 H -0.35 -0.56 0.32 -0.55 8.24 7.11 1y9eE1 VAL 38 HA -0.12 0.02 -0.09 -0.75 4.13 3.19 1y9eE1 VAL 38 HB -0.13 -0.01 0.35 -0.04 2.12 2.30 1y9eE1 VAL 38 HG13 -0.04 0.02 0.11 -0.04 0.97 1.02 1y9eE1 VAL 38 HG23 -0.11 -0.01 -0.17 -0.04 0.95 0.63 1y9eE1 ALA 39 H -0.04 0.59 0.72 -0.55 8.40 9.12 1y9eE1 ALA 39 HA -0.16 0.12 1.22 -0.75 4.34 4.77 1y9eE1 ALA 39 HB3 0.03 -0.01 0.11 -0.04 1.41 1.49 1y9eE1 TYR 40 H 0.11 0.37 0.33 -0.55 8.29 8.54 1y9eE1 TYR 40 HA -0.01 0.22 1.08 -0.75 4.56 5.10 1y9eE1 TYR 40 HB2 -0.01 0.04 -0.09 -0.04 3.06 2.97 1y9eE1 TYR 40 HB3 0.01 -0.24 0.20 -0.04 2.98 2.91 1y9eE1 TYR 40 HD2 -0.00 -0.04 -0.20 -0.04 7.15 6.87 1y9eE1 TYR 40 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.72 1y9eE1 SER 41 H 0.22 0.10 0.13 -0.55 8.46 8.36 1y9eE1 SER 41 HA 0.09 0.15 -0.30 -0.75 4.49 3.67 1y9eE1 SER 41 HB2 0.16 -0.99 0.39 -0.04 3.95 3.47 1y9eE1 SER 41 HB3 0.14 0.18 0.25 -0.04 3.93 4.46 1y9eE1 GLY 42 H 0.08 -0.06 0.15 -0.55 8.43 8.05 1y9eE1 GLY 42 HA2 0.07 0.03 0.17 -0.51 4.01 3.77 1y9eE1 GLY 42 HA3 0.06 0.16 -0.04 -0.51 4.01 3.68 1y9eE1 ILE 43 H 0.06 0.36 0.22 -0.55 8.25 8.33 1y9eE1 ILE 43 HA 0.04 0.22 1.26 -0.75 4.18 4.95 1y9eE1 ILE 43 HB 0.04 0.16 0.11 -0.04 1.89 2.15 1y9eE1 ILE 43 HG12 0.03 0.00 -0.21 -0.04 1.49 1.27 1y9eE1 ILE 43 HG13 0.03 -0.00 -0.14 -0.04 1.21 1.06 1y9eE1 ILE 43 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 1y9eE1 ILE 43 HD13 0.01 0.01 -0.13 -0.04 0.88 0.74 1y9eE1 ASN 44 H 0.03 0.27 0.26 -0.55 8.53 8.55 1y9eE1 ASN 44 HA 0.07 0.21 0.97 -0.75 4.76 5.27 1y9eE1 ASN 44 HB2 0.05 0.07 -0.12 -0.04 2.88 2.84 1y9eE1 ASN 44 HB3 0.04 0.03 0.07 -0.04 2.79 2.89 1y9eE1 ASN 44 HD21 0.05 0.04 0.03 -0.04 7.03 7.10 1y9eE1 ASN 44 HD22 0.06 0.03 0.07 -0.04 7.74 7.86 1y9eE1 TYR 45 H 0.17 0.20 0.25 -0.55 8.29 8.36 1y9eE1 TYR 45 HA 0.01 0.11 0.50 -0.75 4.56 4.43 1y9eE1 TYR 45 HB2 0.01 0.01 0.25 -0.04 3.06 3.28 1y9eE1 TYR 45 HB3 0.00 0.01 0.20 -0.04 2.98 3.15 1y9eE1 TYR 45 HD2 0.00 -0.05 0.00 -0.04 7.15 7.06 1y9eE1 TYR 45 HE2 0.00 0.06 0.06 -0.04 6.85 6.94 1y9eE1 LYS 46 H 0.12 0.04 -0.10 -0.55 8.42 7.93 1y9eE1 LYS 46 HA 0.05 0.13 0.41 -0.75 4.32 4.16 1y9eE1 LYS 46 HB2 0.07 -0.05 0.10 -0.04 1.87 1.96 1y9eE1 LYS 46 HB3 0.03 0.01 -0.01 -0.04 1.79 1.77 1y9eE1 LYS 46 HG2 0.01 0.07 -0.03 -0.04 1.46 1.46 1y9eE1 LYS 46 HG3 0.03 0.05 0.08 -0.04 1.46 1.58 1y9eE1 LYS 46 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 1y9eE1 LYS 46 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 1y9eE1 LYS 46 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 1y9eE1 LYS 46 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1y9eE1 ASP 47 H 0.01 0.19 -0.47 -0.55 8.40 7.58 1y9eE1 ASP 47 HA 0.00 0.11 0.70 -0.75 4.63 4.69 1y9eE1 ASP 47 HB2 0.01 0.06 0.28 -0.04 2.71 3.02 1y9eE1 ASP 47 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 1y9eE1 GLY 48 H -0.07 0.40 0.12 -0.55 8.43 8.34 1y9eE1 GLY 48 HA2 -0.08 0.23 0.59 -0.51 4.01 4.25 1y9eE1 GLY 48 HA3 -0.19 -0.00 0.33 -0.51 4.01 3.64 1y9eE1 LEU 49 H -0.21 0.37 -0.09 -0.55 8.37 7.90 1y9eE1 LEU 49 HA -0.07 0.07 0.46 -0.75 4.35 4.06 1y9eE1 LEU 49 HB2 -0.03 0.02 0.06 -0.04 1.64 1.65 1y9eE1 LEU 49 HB3 -0.00 0.04 -0.02 -0.04 1.64 1.62 1y9eE1 LEU 49 HG -0.31 0.05 0.08 -0.04 1.64 1.42 1y9eE1 LEU 49 HD13 0.14 -0.00 -0.00 -0.04 0.93 1.03 1y9eE1 LEU 49 HD23 -0.08 0.01 0.02 -0.04 0.89 0.80 1y9eE1 ALA 50 H -0.01 0.27 -0.34 -0.55 8.40 7.76 1y9eE1 ALA 50 HA 0.04 -0.19 0.34 -0.75 4.34 3.78 1y9eE1 ALA 50 HB3 0.02 0.02 0.20 -0.04 1.41 1.60 1y9eE1 GLY 51 H -0.00 0.32 -0.67 -0.55 8.43 7.54 1y9eE1 GLY 51 HA2 0.04 -0.10 0.15 -0.51 4.01 3.59 1y9eE1 GLY 51 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1y9eE1 LYS 52 H 0.06 0.38 -0.36 -0.55 8.42 7.94 1y9eE1 LYS 52 HA -0.04 0.18 0.87 -0.75 4.32 4.57 1y9eE1 LYS 52 HB2 -0.04 0.10 -0.41 -0.04 1.87 1.48 1y9eE1 LYS 52 HB3 -0.03 -0.00 -0.10 -0.04 1.79 1.62 1y9eE1 LYS 52 HG2 -0.03 -0.09 -0.14 -0.04 1.46 1.16 1y9eE1 LYS 52 HG3 -0.02 0.20 -0.13 -0.04 1.46 1.47 1y9eE1 LYS 52 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.52 1y9eE1 LYS 52 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 1y9eE1 LYS 52 HE2 -0.04 0.15 0.00 -0.04 2.99 3.06 1y9eE1 LYS 52 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.86 1y9eE1 ALA 53 H -0.06 0.31 0.23 -0.55 8.40 8.34 1y9eE1 ALA 53 HA 0.01 -0.06 0.51 -0.75 4.34 4.05 1y9eE1 ALA 53 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 1y9eE1 GLY 54 H 0.04 0.09 0.22 -0.55 8.43 8.24 1y9eE1 GLY 54 HA2 0.03 -0.01 0.33 -0.51 4.01 3.84 1y9eE1 GLY 54 HA3 0.01 0.13 0.43 -0.51 4.01 4.08 1y9eE1 GLY 55 H 0.04 0.38 -0.15 -0.55 8.43 8.16 1y9eE1 GLY 55 HA2 0.01 0.04 0.49 -0.51 4.01 4.04 1y9eE1 GLY 55 HA3 0.03 0.41 0.39 -0.51 4.01 4.32 1y9eE1 ASN 56 H 0.05 0.00 -0.16 -0.55 8.53 7.88 1y9eE1 ASN 56 HA 0.03 0.01 0.18 -0.75 4.76 4.23 1y9eE1 ASN 56 HB2 0.03 0.15 -0.25 -0.04 2.88 2.77 1y9eE1 ASN 56 HB3 0.02 -0.03 0.14 -0.04 2.79 2.89 1y9eE1 ASN 56 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 1y9eE1 ASN 56 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 1y9eE1 ILE 57 H 0.03 0.01 -0.33 -0.55 8.25 7.42 1y9eE1 ILE 57 HA 0.01 0.27 1.07 -0.75 4.18 4.78 1y9eE1 ILE 57 HB 0.01 -0.01 -0.17 -0.04 1.89 1.68 1y9eE1 ILE 57 HG12 0.02 0.11 -0.11 -0.04 1.49 1.48 1y9eE1 ILE 57 HG13 0.02 0.20 -0.42 -0.04 1.21 0.98 1y9eE1 ILE 57 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.76 1y9eE1 ILE 57 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.83 1y9eE1 VAL 58 H -0.03 0.10 0.07 -0.55 8.24 7.83 1y9eE1 VAL 58 HA -0.13 0.16 0.68 -0.75 4.13 4.08 1y9eE1 VAL 58 HB -0.44 -0.01 0.09 -0.04 2.12 1.72 1y9eE1 VAL 58 HG13 -0.77 -0.02 -0.23 -0.04 0.97 -0.09 1y9eE1 VAL 58 HG23 -0.09 0.03 0.09 -0.04 0.95 0.94 1y9eE1 ARG 59 H -0.14 0.21 0.17 -0.55 8.46 8.15 1y9eE1 ARG 59 HA -0.04 0.06 0.07 -0.75 4.34 3.67 1y9eE1 ARG 59 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.80 1y9eE1 ARG 59 HB3 -0.02 0.00 0.04 -0.04 1.80 1.78 1y9eE1 ARG 59 HG2 -0.02 0.04 0.03 -0.04 1.67 1.68 1y9eE1 ARG 59 HG3 -0.05 0.03 0.15 -0.04 1.67 1.75 1y9eE1 ARG 59 HD2 0.02 -0.03 0.02 -0.04 3.22 3.18 1y9eE1 ARG 59 HD3 -0.00 0.04 0.06 -0.04 3.22 3.28 1y9eE1 GLU 60 H -0.29 0.19 -0.16 -0.55 8.60 7.80 1y9eE1 GLU 60 HA -0.01 0.10 0.62 -0.75 4.29 4.25 1y9eE1 GLU 60 HB2 -0.04 -0.09 -0.26 -0.04 2.09 1.66 1y9eE1 GLU 60 HB3 -0.03 0.04 -0.17 -0.04 1.99 1.79 1y9eE1 GLU 60 HG2 0.01 0.08 -0.07 -0.04 2.34 2.32 1y9eE1 GLU 60 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.21 1y9eE1 TYR 61 H 0.09 0.07 0.08 -0.55 8.29 7.98 1y9eE1 TYR 61 HA 0.02 0.41 -0.74 -0.75 4.56 3.49 1y9eE1 TYR 61 HB2 0.01 0.00 -0.06 -0.04 3.06 2.97 1y9eE1 TYR 61 HB3 0.01 -0.12 -0.25 -0.04 2.98 2.58 1y9eE1 TYR 61 HD2 0.01 0.01 -0.16 -0.04 7.15 6.97 1y9eE1 TYR 61 HE2 -0.00 0.04 -0.11 -0.04 6.85 6.74 1y9eE1 PRO 62 HA 0.13 0.30 1.10 -0.51 4.44 5.46 1y9eE1 PRO 62 HB2 0.06 0.02 0.06 -0.04 2.28 2.37 1y9eE1 PRO 62 HB3 0.07 -0.03 0.19 -0.04 2.02 2.20 1y9eE1 PRO 62 HG2 0.05 0.06 0.15 -0.04 2.03 2.24 1y9eE1 PRO 62 HG3 0.05 0.03 0.11 -0.04 2.03 2.17 1y9eE1 PRO 62 HD2 0.06 0.04 0.17 -0.04 3.68 3.91 1y9eE1 PRO 62 HD3 0.09 0.07 0.15 -0.04 3.65 3.92 1y9eE1 LEU 63 H 0.12 0.41 0.22 -0.55 8.37 8.57 1y9eE1 LEU 63 HA 0.05 0.01 0.44 -0.75 4.35 4.09 1y9eE1 LEU 63 HB2 -0.01 0.16 -0.55 -0.04 1.64 1.19 1y9eE1 LEU 63 HB3 0.02 -0.01 -0.15 -0.04 1.64 1.46 1y9eE1 LEU 63 HG -0.07 0.11 -0.23 -0.04 1.64 1.41 1y9eE1 LEU 63 HD13 -0.02 -0.04 -0.53 -0.04 0.93 0.30 1y9eE1 LEU 63 HD23 0.03 -0.06 -0.37 -0.04 0.89 0.44 1y9eE1 ILE 64 H 0.06 0.10 0.03 -0.55 8.25 7.89 1y9eE1 ILE 64 HA 0.07 0.05 0.30 -0.75 4.18 3.85 1y9eE1 ILE 64 HB 0.09 -0.11 0.08 -0.04 1.89 1.91 1y9eE1 ILE 64 HG12 0.08 -0.04 -0.20 -0.04 1.49 1.29 1y9eE1 ILE 64 HG13 0.10 -0.03 -0.04 -0.04 1.21 1.19 1y9eE1 ILE 64 HG23 0.10 0.06 -0.28 -0.04 0.93 0.77 1y9eE1 ILE 64 HD13 0.19 0.01 -0.15 -0.04 0.88 0.88 1y9eE1 LEU 65 H 0.05 0.29 0.36 -0.55 8.37 8.52 1y9eE1 LEU 65 HA 0.03 0.06 0.41 -0.75 4.35 4.11 1y9eE1 LEU 65 HB2 0.04 0.13 0.17 -0.04 1.64 1.94 1y9eE1 LEU 65 HB3 0.03 -0.03 0.00 -0.04 1.64 1.60 1y9eE1 LEU 65 HG 0.03 -0.01 0.05 -0.04 1.64 1.66 1y9eE1 LEU 65 HD13 0.06 0.04 -0.05 -0.04 0.93 0.93 1y9eE1 LEU 65 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 1y9eE1 GLY 66 H 0.02 0.23 0.08 -0.55 8.43 8.21 1y9eE1 GLY 66 HA2 0.03 0.21 0.71 -0.51 4.01 4.45 1y9eE1 GLY 66 HA3 0.03 -0.26 0.33 -0.51 4.01 3.61 1y9eE1 ILE 67 H 0.02 0.04 -0.46 -0.55 8.25 7.30 1y9eE1 ILE 67 HA -0.02 0.20 0.35 -0.75 4.18 3.96 1y9eE1 ILE 67 HB -0.05 -0.07 0.13 -0.04 1.89 1.86 1y9eE1 ILE 67 HG12 0.02 0.08 0.12 -0.04 1.49 1.67 1y9eE1 ILE 67 HG13 0.01 -0.02 -0.21 -0.04 1.21 0.95 1y9eE1 ILE 67 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 1y9eE1 ILE 67 HD13 -0.00 -0.05 -0.02 -0.04 0.88 0.77 1y9eE1 ASP 68 H 0.03 0.45 -0.31 -0.55 8.40 8.02 1y9eE1 ASP 68 HA 0.03 0.36 1.12 -0.75 4.63 5.38 1y9eE1 ASP 68 HB2 0.06 -0.03 -0.06 -0.04 2.71 2.64 1y9eE1 ASP 68 HB3 0.08 0.04 -0.11 -0.04 2.70 2.67 1y9eE1 ALA 69 H 0.02 0.48 0.30 -0.55 8.40 8.65 1y9eE1 ALA 69 HA 0.03 0.34 0.84 -0.75 4.34 4.79 1y9eE1 ALA 69 HB3 -0.01 -0.03 -0.13 -0.04 1.41 1.20 1y9eE1 ALA 70 H 0.02 0.42 0.26 -0.55 8.40 8.54 1y9eE1 ALA 70 HA -0.06 0.25 0.75 -0.75 4.34 4.51 1y9eE1 ALA 70 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1y9eE1 GLY 71 H -0.06 0.55 0.18 -0.55 8.43 8.55 1y9eE1 GLY 71 HA2 -0.03 0.00 0.45 -0.51 4.01 3.92 1y9eE1 GLY 71 HA3 -0.08 0.20 0.53 -0.51 4.01 4.16 1y9eE1 THR 72 H -0.09 0.38 0.20 -0.55 8.28 8.22 1y9eE1 THR 72 HA -0.03 0.34 0.60 -0.75 4.39 4.55 1y9eE1 THR 72 HB -0.04 -0.03 -0.06 -0.04 4.32 4.15 1y9eE1 THR 72 HG23 -0.02 0.05 -0.10 -0.04 1.22 1.11 1y9eE1 VAL 73 H -0.02 0.74 0.20 -0.55 8.24 8.61 1y9eE1 VAL 73 HA -0.04 0.12 0.71 -0.75 4.13 4.15 1y9eE1 VAL 73 HB 0.04 0.08 0.06 -0.04 2.12 2.26 1y9eE1 VAL 73 HG13 0.03 -0.03 -0.51 -0.04 0.97 0.42 1y9eE1 VAL 73 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 1y9eE1 VAL 74 H -0.01 0.44 0.25 -0.55 8.24 8.37 1y9eE1 VAL 74 HA 0.02 0.15 0.68 -0.75 4.13 4.23 1y9eE1 VAL 74 HB 0.06 0.03 -0.09 -0.04 2.12 2.08 1y9eE1 VAL 74 HG13 0.09 0.00 -0.00 -0.04 0.97 1.02 1y9eE1 VAL 74 HG23 0.11 0.03 -0.14 -0.04 0.95 0.91 1y9eE1 SER 75 H 0.01 0.22 -0.05 -0.55 8.46 8.08 1y9eE1 SER 75 HA 0.01 0.16 0.83 -0.75 4.49 4.73 1y9eE1 SER 75 HB2 0.01 0.11 -0.29 -0.04 3.95 3.74 1y9eE1 SER 75 HB3 0.01 -0.09 -0.05 -0.04 3.93 3.76 1y9eE1 SER 76 H 0.02 0.19 0.05 -0.55 8.46 8.17 1y9eE1 SER 76 HA 0.00 0.20 1.18 -0.75 4.49 5.12 1y9eE1 SER 76 HB2 0.06 -0.08 -0.19 -0.04 3.95 3.70 1y9eE1 SER 76 HB3 0.06 0.08 -0.08 -0.04 3.93 3.95 1y9eE1 ASN 77 H -0.01 0.24 0.14 -0.55 8.53 8.36 1y9eE1 ASN 77 HA 0.00 0.24 0.98 -0.75 4.76 5.23 1y9eE1 ASN 77 HB2 -0.02 0.09 0.10 -0.04 2.88 3.01 1y9eE1 ASN 77 HB3 -0.01 -0.03 0.23 -0.04 2.79 2.94 1y9eE1 ASN 77 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 1y9eE1 ASN 77 HD22 -0.02 0.09 0.00 -0.04 7.74 7.78 1y9eE1 ASP 78 H 0.03 0.20 -0.33 -0.55 8.40 7.75 1y9eE1 ASP 78 HA 0.01 0.20 0.78 -0.75 4.63 4.86 1y9eE1 ASP 78 HB2 0.01 0.10 0.02 -0.04 2.71 2.80 1y9eE1 ASP 78 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.62 1y9eE1 PRO 79 HA -0.02 0.10 0.23 -0.51 4.44 4.25 1y9eE1 PRO 79 HB2 -0.04 0.03 -0.04 -0.04 2.28 2.18 1y9eE1 PRO 79 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 1y9eE1 PRO 79 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 1y9eE1 PRO 79 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1y9eE1 PRO 79 HD2 -0.00 0.10 0.18 -0.04 3.68 3.92 1y9eE1 PRO 79 HD3 -0.00 0.30 0.27 -0.04 3.65 4.18 1y9eE1 ARG 80 H -0.02 0.04 -0.61 -0.55 8.46 7.31 1y9eE1 ARG 80 HA -0.24 0.09 0.11 -0.75 4.34 3.55 1y9eE1 ARG 80 HB2 -0.52 0.01 -0.05 -0.04 1.90 1.29 1y9eE1 ARG 80 HB3 -0.42 0.05 0.06 -0.04 1.80 1.46 1y9eE1 ARG 80 HG2 -0.08 -0.02 -0.05 -0.04 1.67 1.49 1y9eE1 ARG 80 HG3 0.00 0.00 -0.05 -0.04 1.67 1.58 1y9eE1 ARG 80 HD2 -0.10 0.08 -0.05 -0.04 3.22 3.10 1y9eE1 ARG 80 HD3 -0.06 0.01 -0.04 -0.04 3.22 3.10 1y9eE1 PHE 81 H 0.02 0.39 -0.12 -0.55 8.34 8.07 1y9eE1 PHE 81 HA -0.02 0.19 0.81 -0.75 4.62 4.84 1y9eE1 PHE 81 HB2 -0.03 -0.04 -0.06 -0.04 3.15 2.97 1y9eE1 PHE 81 HB3 -0.03 -0.04 -0.07 -0.04 3.06 2.88 1y9eE1 PHE 81 HD2 -0.04 -0.04 -0.10 -0.04 7.28 7.06 1y9eE1 PHE 81 HE2 -0.04 -0.05 -0.11 -0.04 7.38 7.14 1y9eE1 PHE 81 HZ -0.02 0.26 0.00 -0.04 7.32 7.52 1y9eE1 ALA 82 H 0.13 0.24 0.13 -0.55 8.40 8.36 1y9eE1 ALA 82 HA 0.04 0.19 0.88 -0.75 4.34 4.70 1y9eE1 ALA 82 HB3 0.01 0.04 -0.14 -0.04 1.41 1.27 1y9eE1 GLU 83 H 0.02 0.09 0.10 -0.55 8.60 8.27 1y9eE1 GLU 83 HA 0.02 0.18 0.11 -0.75 4.29 3.84 1y9eE1 GLU 83 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1y9eE1 GLU 83 HB3 0.01 0.28 0.17 -0.04 1.99 2.41 1y9eE1 GLU 83 HG2 0.01 -0.00 0.10 -0.04 2.34 2.41 1y9eE1 GLU 83 HG3 0.01 -0.00 0.12 -0.04 2.34 2.43 1y9eE1 GLY 84 H 0.01 0.45 0.26 -0.55 8.43 8.61 1y9eE1 GLY 84 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 1y9eE1 GLY 84 HA3 0.01 0.15 0.75 -0.51 4.01 4.42 1y9eE1 ASP 85 H 0.03 0.65 0.02 -0.55 8.40 8.56 1y9eE1 ASP 85 HA 0.02 0.03 0.47 -0.75 4.63 4.40 1y9eE1 ASP 85 HB2 0.09 -0.01 0.21 -0.04 2.71 2.96 1y9eE1 ASP 85 HB3 0.11 0.04 -0.09 -0.04 2.70 2.71 1y9eE1 GLU 86 H 0.01 0.17 0.29 -0.55 8.60 8.53 1y9eE1 GLU 86 HA -0.02 0.27 1.09 -0.75 4.29 4.88 1y9eE1 GLU 86 HB2 -0.01 0.01 0.27 -0.04 2.09 2.32 1y9eE1 GLU 86 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 1y9eE1 GLU 86 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 1y9eE1 GLU 86 HG3 -0.00 0.09 0.02 -0.04 2.34 2.41 1y9eE1 VAL 87 H -0.05 0.63 0.38 -0.55 8.24 8.65 1y9eE1 VAL 87 HA -0.08 0.21 0.99 -0.75 4.13 4.49 1y9eE1 VAL 87 HB -0.08 0.07 -0.27 -0.04 2.12 1.79 1y9eE1 VAL 87 HG13 0.03 0.01 -0.58 -0.04 0.97 0.39 1y9eE1 VAL 87 HG23 -0.13 -0.02 -0.39 -0.04 0.95 0.38 1y9eE1 ILE 88 H -0.21 0.64 0.24 -0.55 8.25 8.37 1y9eE1 ILE 88 HA -0.17 0.12 1.05 -0.75 4.18 4.43 1y9eE1 ILE 88 HB -0.54 0.06 0.15 -0.04 1.89 1.51 1y9eE1 ILE 88 HG12 -0.40 -0.01 0.01 -0.04 1.49 1.04 1y9eE1 ILE 88 HG13 -0.31 -0.15 -0.24 -0.04 1.21 0.46 1y9eE1 ILE 88 HG23 -0.43 -0.00 -0.21 -0.04 0.93 0.25 1y9eE1 ILE 88 HD13 -1.11 0.05 -0.05 -0.04 0.88 -0.27 1y9eE1 ALA 89 H -0.08 0.78 0.31 -0.55 8.40 8.87 1y9eE1 ALA 89 HA -0.00 0.27 0.92 -0.75 4.34 4.77 1y9eE1 ALA 89 HB3 -0.00 -0.02 -0.20 -0.04 1.41 1.13 1y9eE1 THR 90 H 0.06 0.50 0.12 -0.55 8.28 8.41 1y9eE1 THR 90 HA -0.02 0.50 1.00 -0.75 4.39 5.12 1y9eE1 THR 90 HB 0.01 0.01 -0.15 -0.04 4.32 4.15 1y9eE1 THR 90 HG23 -0.14 -0.02 -0.20 -0.04 1.22 0.82 1y9eE1 SER 91 H -0.12 0.42 0.29 -0.55 8.46 8.51 1y9eE1 SER 91 HA -0.27 0.01 0.30 -0.75 4.49 3.78 1y9eE1 SER 91 HB2 -0.82 0.23 0.22 -0.04 3.95 3.53 1y9eE1 SER 91 HB3 -0.43 -0.12 0.08 -0.04 3.93 3.42 1y9eE1 TYR 92 H -0.99 0.58 0.38 -0.55 8.29 7.72 1y9eE1 TYR 92 HA -1.34 0.08 0.38 -0.75 4.56 2.92 1y9eE1 TYR 92 HB2 -2.13 0.06 0.19 -0.04 3.06 1.15 1y9eE1 TYR 92 HB3 -1.88 -0.07 0.21 -0.04 2.98 1.20 1y9eE1 TYR 92 HD2 -0.68 0.02 -0.04 -0.04 7.15 6.41 1y9eE1 TYR 92 HE2 -0.11 0.04 0.01 -0.04 6.85 6.74 1y9eE1 GLU 93 H -0.87 0.15 0.24 -0.55 8.60 7.57 1y9eE1 GLU 93 HA -0.03 0.14 0.49 -0.75 4.29 4.14 1y9eE1 GLU 93 HB2 0.47 0.05 0.08 -0.04 2.09 2.65 1y9eE1 GLU 93 HB3 0.21 -0.09 -0.03 -0.04 1.99 2.04 1y9eE1 GLU 93 HG2 0.18 0.01 -0.04 -0.04 2.34 2.45 1y9eE1 GLU 93 HG3 0.25 0.00 -0.06 -0.04 2.34 2.49 1y9eE1 LEU 94 H -0.14 0.57 -0.07 -0.55 8.37 8.18 1y9eE1 LEU 94 HA 0.11 0.07 0.16 -0.75 4.35 3.93 1y9eE1 LEU 94 HB2 -0.02 0.05 0.06 -0.04 1.64 1.69 1y9eE1 LEU 94 HB3 0.05 -0.16 -0.10 -0.04 1.64 1.39 1y9eE1 LEU 94 HG 0.12 0.07 0.01 -0.04 1.64 1.80 1y9eE1 LEU 94 HD13 0.14 0.00 -0.39 -0.04 0.93 0.64 1y9eE1 LEU 94 HD23 0.28 -0.01 -0.17 -0.04 0.89 0.95 1y9eE1 GLY 95 H 0.05 0.85 0.22 -0.55 8.43 9.00 1y9eE1 GLY 95 HA2 0.03 0.09 0.34 -0.51 4.01 3.95 1y9eE1 GLY 95 HA3 0.01 -0.10 0.12 -0.51 4.01 3.53 1y9eE1 VAL 96 H 0.01 0.37 -0.32 -0.55 8.24 7.76 1y9eE1 VAL 96 HA -0.02 0.19 0.93 -0.75 4.13 4.47 1y9eE1 VAL 96 HB -0.01 0.00 0.01 -0.04 2.12 2.08 1y9eE1 VAL 96 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.79 1y9eE1 VAL 96 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.63 1y9eE1 SER 97 H 0.03 0.32 0.22 -0.55 8.46 8.49 1y9eE1 SER 97 HA -0.02 0.21 0.91 -0.75 4.49 4.84 1y9eE1 SER 97 HB2 0.04 -0.00 0.17 -0.04 3.95 4.11 1y9eE1 SER 97 HB3 0.03 0.01 0.03 -0.04 3.93 3.96 1y9eE1 ARG 98 H 0.05 0.15 0.05 -0.55 8.46 8.16 1y9eE1 ARG 98 HA 0.06 0.17 0.65 -0.75 4.34 4.47 1y9eE1 ARG 98 HB2 0.16 0.01 -0.33 -0.04 1.90 1.70 1y9eE1 ARG 98 HB3 0.19 -0.07 -0.26 -0.04 1.80 1.62 1y9eE1 ARG 98 HG2 0.09 -0.01 0.06 -0.04 1.67 1.77 1y9eE1 ARG 98 HG3 0.08 0.03 0.07 -0.04 1.67 1.81 1y9eE1 ARG 98 HD2 0.18 -0.03 -0.03 -0.04 3.22 3.29 1y9eE1 ARG 98 HD3 0.38 -0.05 -0.10 -0.04 3.22 3.40 1y9eE1 ASP 99 H 0.06 0.14 0.15 -0.55 8.40 8.20 1y9eE1 ASP 99 HA 0.06 -0.03 0.20 -0.75 4.63 4.10 1y9eE1 ASP 99 HB2 0.07 -0.03 0.18 -0.04 2.71 2.89 1y9eE1 ASP 99 HB3 0.08 0.12 0.04 -0.04 2.70 2.90 1y9eE1 GLY 100 H 0.05 0.83 0.27 -0.55 8.43 9.04 1y9eE1 GLY 100 HA2 0.06 0.03 0.48 -0.51 4.01 4.06 1y9eE1 GLY 100 HA3 0.04 -0.22 0.24 -0.51 4.01 3.56 1y9eE1 GLY 101 H 0.03 -0.08 0.09 -0.55 8.43 7.93 1y9eE1 GLY 101 HA2 0.01 0.25 0.88 -0.51 4.01 4.64 1y9eE1 GLY 101 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 1y9eE1 LEU 102 H 0.04 0.44 0.18 -0.55 8.37 8.49 1y9eE1 LEU 102 HA 0.04 0.18 0.78 -0.75 4.35 4.59 1y9eE1 LEU 102 HB2 0.04 0.24 0.07 -0.04 1.64 1.95 1y9eE1 LEU 102 HB3 0.04 -0.12 0.14 -0.04 1.64 1.66 1y9eE1 LEU 102 HG 0.04 0.08 0.01 -0.04 1.64 1.72 1y9eE1 LEU 102 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 1y9eE1 LEU 102 HD23 0.04 -0.02 -0.24 -0.04 0.89 0.63 1y9eE1 SER 103 H 0.03 0.83 -0.10 -0.55 8.46 8.67 1y9eE1 SER 103 HA 0.17 0.05 0.76 -0.75 4.49 4.72 1y9eE1 SER 103 HB2 0.17 -0.11 -0.29 -0.04 3.95 3.69 1y9eE1 SER 103 HB3 0.07 0.00 -0.33 -0.04 3.93 3.63 1y9eE1 GLU 104 H 0.21 0.32 0.25 -0.55 8.60 8.83 1y9eE1 GLU 104 HA -0.13 0.13 0.87 -0.75 4.29 4.40 1y9eE1 GLU 104 HB2 -0.13 -0.01 0.13 -0.04 2.09 2.04 1y9eE1 GLU 104 HB3 -0.03 -0.01 0.16 -0.04 1.99 2.07 1y9eE1 GLU 104 HG2 0.27 0.24 0.37 -0.04 2.34 3.17 1y9eE1 GLU 104 HG3 0.30 -0.03 0.20 -0.04 2.34 2.77 1y9eE1 TYR 105 H -0.48 -0.62 0.30 -0.55 8.29 6.94 1y9eE1 TYR 105 HA -0.25 0.36 0.52 -0.75 4.56 4.44 1y9eE1 TYR 105 HB2 -1.47 0.06 0.14 -0.04 3.06 1.75 1y9eE1 TYR 105 HB3 -0.49 -0.04 -0.01 -0.04 2.98 2.39 1y9eE1 TYR 105 HD2 -0.23 0.07 -0.14 -0.04 7.15 6.81 1y9eE1 TYR 105 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.71 1y9eE1 ALA 106 H -0.08 0.33 0.30 -0.55 8.40 8.40 1y9eE1 ALA 106 HA -0.04 0.12 0.31 -0.75 4.34 3.98 1y9eE1 ALA 106 HB3 -0.03 0.03 -0.17 -0.04 1.41 1.20 1y9eE1 SER 107 H -0.01 0.22 -0.02 -0.55 8.46 8.11 1y9eE1 SER 107 HA -0.05 0.30 0.77 -0.75 4.49 4.75 1y9eE1 SER 107 HB2 -0.02 -0.02 -0.17 -0.04 3.95 3.69 1y9eE1 SER 107 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.86 1y9eE1 VAL 108 H -0.09 0.51 -0.04 -0.55 8.24 8.08 1y9eE1 VAL 108 HA -0.08 0.28 1.01 -0.75 4.13 4.59 1y9eE1 VAL 108 HB 0.09 0.01 -0.19 -0.04 2.12 1.99 1y9eE1 VAL 108 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.63 1y9eE1 VAL 108 HG23 0.08 0.01 -0.25 -0.04 0.95 0.74 1y9eE1 PRO 109 HA -0.34 0.06 0.56 -0.51 4.44 4.21 1y9eE1 PRO 109 HB2 -1.60 0.01 -0.01 -0.04 2.28 0.63 1y9eE1 PRO 109 HB3 -0.72 0.03 0.02 -0.04 2.02 1.31 1y9eE1 PRO 109 HG2 -1.48 0.05 0.03 -0.04 2.03 0.59 1y9eE1 PRO 109 HG3 -0.56 0.03 0.00 -0.04 2.03 1.46 1y9eE1 PRO 109 HD2 -0.82 0.11 0.14 -0.04 3.68 3.06 1y9eE1 PRO 109 HD3 -0.34 0.23 0.20 -0.04 3.65 3.69 1y9eE1 GLY 110 H -0.19 0.17 0.14 -0.55 8.43 8.00 1y9eE1 GLY 110 HA2 -0.38 0.08 0.31 -0.51 4.01 3.51 1y9eE1 GLY 110 HA3 0.10 0.04 0.31 -0.51 4.01 3.95 1y9eE1 ASP 111 H -0.16 0.02 -0.18 -0.55 8.40 7.53 1y9eE1 ASP 111 HA 0.03 0.10 0.40 -0.75 4.63 4.42 1y9eE1 ASP 111 HB2 -0.48 -0.05 -0.09 -0.04 2.71 2.05 1y9eE1 ASP 111 HB3 -0.05 0.06 0.02 -0.04 2.70 2.69 1y9eE1 TRP 112 H -0.08 0.21 -0.68 -0.55 7.97 6.87 1y9eE1 TRP 112 HA -0.29 0.19 0.78 -0.75 4.62 4.54 1y9eE1 TRP 112 HB2 -0.19 0.06 -0.11 -0.04 3.23 2.95 1y9eE1 TRP 112 HB3 -0.15 0.03 0.01 -0.04 3.23 3.08 1y9eE1 TRP 112 HD1 -0.77 0.24 -0.64 -0.04 7.22 6.01 1y9eE1 TRP 112 HE1 -0.38 0.01 -0.08 -0.04 10.20 9.70 1y9eE1 TRP 112 HE3 -0.06 0.04 -0.06 -0.04 7.59 7.47 1y9eE1 TRP 112 HZ2 0.02 0.03 -0.00 -0.04 7.44 7.45 1y9eE1 TRP 112 HZ3 -0.00 -0.00 -0.03 -0.04 7.13 7.05 1y9eE1 TRP 112 HH2 0.04 0.01 0.02 -0.04 7.19 7.21 1y9eE1 LEU 113 H -0.06 0.11 0.01 -0.55 8.37 7.88 1y9eE1 LEU 113 HA -0.03 0.26 0.92 -0.75 4.35 4.75 1y9eE1 LEU 113 HB2 -0.35 0.02 0.00 -0.04 1.64 1.27 1y9eE1 LEU 113 HB3 -0.24 -0.04 -0.18 -0.04 1.64 1.14 1y9eE1 LEU 113 HG -0.38 -0.00 -0.06 -0.04 1.64 1.16 1y9eE1 LEU 113 HD13 -1.16 -0.02 -0.16 -0.04 0.93 -0.45 1y9eE1 LEU 113 HD23 -0.16 0.00 -0.27 -0.04 0.89 0.43 1y9eE1 VAL 114 H -0.09 0.50 0.27 -0.55 8.24 8.37 1y9eE1 VAL 114 HA 0.06 0.45 1.43 -0.75 4.13 5.31 1y9eE1 VAL 114 HB 0.02 -0.00 -0.01 -0.04 2.12 2.09 1y9eE1 VAL 114 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 1y9eE1 VAL 114 HG23 -0.30 0.01 -0.21 -0.04 0.95 0.41 1y9eE1 PRO 115 HA 0.02 0.05 0.40 -0.51 4.44 4.40 1y9eE1 PRO 115 HB2 0.01 0.02 -0.01 -0.04 2.28 2.27 1y9eE1 PRO 115 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1y9eE1 PRO 115 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1y9eE1 PRO 115 HG3 0.08 0.02 0.05 -0.04 2.03 2.15 1y9eE1 PRO 115 HD2 0.04 0.06 0.13 -0.04 3.68 3.87 1y9eE1 PRO 115 HD3 0.11 0.22 0.19 -0.04 3.65 4.14 1y9eE1 LEU 116 H -0.04 0.45 0.34 -0.55 8.37 8.56 1y9eE1 LEU 116 HA -0.18 0.05 0.38 -0.75 4.35 3.85 1y9eE1 LEU 116 HB2 -0.10 -0.16 -0.14 -0.04 1.64 1.20 1y9eE1 LEU 116 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.59 1y9eE1 LEU 116 HG -0.02 0.35 -0.32 -0.04 1.64 1.61 1y9eE1 LEU 116 HD13 -0.08 -0.01 -0.25 -0.04 0.93 0.55 1y9eE1 LEU 116 HD23 -0.01 -0.06 -0.02 -0.04 0.89 0.76 1y9eE1 PRO 117 HA 0.03 0.00 0.26 -0.51 4.44 4.23 1y9eE1 PRO 117 HB2 0.10 -0.02 -0.08 -0.04 2.28 2.24 1y9eE1 PRO 117 HB3 0.10 0.02 0.03 -0.04 2.02 2.13 1y9eE1 PRO 117 HG2 0.24 0.23 -0.01 -0.04 2.03 2.45 1y9eE1 PRO 117 HG3 0.13 0.01 -0.06 -0.04 2.03 2.06 1y9eE1 PRO 117 HD2 -0.03 0.03 0.10 -0.04 3.68 3.74 1y9eE1 PRO 117 HD3 -0.16 0.17 0.21 -0.04 3.65 3.83 1y9eE1 GLN 118 H 0.04 0.10 0.14 -0.55 8.47 8.20 1y9eE1 GLN 118 HA 0.02 0.12 0.22 -0.75 4.36 3.97 1y9eE1 GLN 118 HB2 0.02 -0.02 0.15 -0.04 2.15 2.26 1y9eE1 GLN 118 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1y9eE1 GLN 118 HG2 0.02 -0.03 0.01 -0.04 2.40 2.35 1y9eE1 GLN 118 HG3 0.02 -0.00 0.03 -0.04 2.39 2.40 1y9eE1 GLN 118 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 1y9eE1 GLN 118 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 1y9eE1 ASN 119 H 0.05 0.12 -0.27 -0.55 8.53 7.88 1y9eE1 ASN 119 HA 0.03 0.07 0.48 -0.75 4.76 4.60 1y9eE1 ASN 119 HB2 0.04 -0.09 0.01 -0.04 2.88 2.79 1y9eE1 ASN 119 HB3 0.05 0.17 0.16 -0.04 2.79 3.13 1y9eE1 ASN 119 HD21 0.04 -0.08 0.06 -0.04 7.03 7.01 1y9eE1 ASN 119 HD22 0.06 0.58 0.22 -0.04 7.74 8.55 1y9eE1 LEU 120 H 0.04 0.48 -0.64 -0.55 8.37 7.71 1y9eE1 LEU 120 HA 0.07 0.01 0.71 -0.75 4.35 4.39 1y9eE1 LEU 120 HB2 0.13 -0.01 -0.92 -0.04 1.64 0.80 1y9eE1 LEU 120 HB3 0.10 0.01 -0.09 -0.04 1.64 1.62 1y9eE1 LEU 120 HG 0.31 0.17 -0.06 -0.04 1.64 2.02 1y9eE1 LEU 120 HD13 0.21 -0.02 -0.16 -0.04 0.93 0.91 1y9eE1 LEU 120 HD23 0.39 -0.01 -0.07 -0.04 0.89 1.17 1y9eE1 SER 121 H 0.01 0.08 0.07 -0.55 8.46 8.07 1y9eE1 SER 121 HA 0.01 0.27 0.74 -0.75 4.49 4.75 1y9eE1 SER 121 HB2 -0.00 -0.08 0.15 -0.04 3.95 3.98 1y9eE1 SER 121 HB3 -0.00 0.11 0.09 -0.04 3.93 4.09 1y9eE1 LEU 122 H 0.01 0.16 0.12 -0.55 8.37 8.10 1y9eE1 LEU 122 HA -0.02 0.12 0.28 -0.75 4.35 3.98 1y9eE1 LEU 122 HB2 0.10 -0.06 0.11 -0.04 1.64 1.75 1y9eE1 LEU 122 HB3 0.13 -0.00 -0.06 -0.04 1.64 1.66 1y9eE1 LEU 122 HG 0.01 0.03 0.06 -0.04 1.64 1.70 1y9eE1 LEU 122 HD13 0.04 0.00 0.00 -0.04 0.93 0.93 1y9eE1 LEU 122 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 1y9eE1 LYS 123 H -0.13 0.03 -0.16 -0.55 8.42 7.61 1y9eE1 LYS 123 HA -1.09 0.02 0.34 -0.75 4.32 2.84 1y9eE1 LYS 123 HB2 -0.43 -0.02 0.09 -0.04 1.87 1.46 1y9eE1 LYS 123 HB3 -0.23 -0.08 0.08 -0.04 1.79 1.51 1y9eE1 LYS 123 HG2 -0.34 0.09 -0.14 -0.04 1.46 1.02 1y9eE1 LYS 123 HG3 -0.99 -0.03 0.01 -0.04 1.46 0.41 1y9eE1 LYS 123 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.55 1y9eE1 LYS 123 HD3 -0.11 -0.03 0.00 -0.04 1.68 1.51 1y9eE1 LYS 123 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 1y9eE1 LYS 123 HE3 -0.12 0.04 -0.05 -0.04 2.99 2.81 1y9eE1 GLU 124 H -0.12 -0.06 -0.21 -0.55 8.60 7.67 1y9eE1 GLU 124 HA -0.13 0.02 0.26 -0.75 4.29 3.68 1y9eE1 GLU 124 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 1y9eE1 GLU 124 HB3 -0.07 0.10 -0.01 -0.04 1.99 1.97 1y9eE1 GLU 124 HG2 -0.08 0.03 0.02 -0.04 2.34 2.26 1y9eE1 GLU 124 HG3 -0.06 -0.17 0.06 -0.04 2.34 2.14 1y9eE1 ALA 125 H 0.04 0.63 -0.30 -0.55 8.40 8.22 1y9eE1 ALA 125 HA 0.46 0.03 0.18 -0.75 4.34 4.26 1y9eE1 ALA 125 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 1y9eE1 VAL 127 HA -0.02 -0.17 0.16 -0.75 4.13 3.35 1y9eE1 VAL 127 HB -0.16 0.07 -0.03 -0.04 2.12 1.96 1y9eE1 VAL 127 HG13 -0.17 -0.02 -0.26 -0.04 0.97 0.48 1y9eE1 VAL 127 HG23 -0.12 -0.03 -0.10 -0.04 0.95 0.65 1y9eE1 TYR 128 H 0.19 0.55 -1.42 -0.55 8.29 7.06 1y9eE1 TYR 128 HA 0.04 0.04 0.65 -0.75 4.56 4.53 1y9eE1 TYR 128 HB2 0.26 0.23 0.18 -0.04 3.06 3.69 1y9eE1 TYR 128 HB3 0.05 -0.09 -0.01 -0.04 2.98 2.89 1y9eE1 TYR 128 HD2 0.13 -0.06 -0.12 -0.04 7.15 7.05 1y9eE1 TYR 128 HE2 0.04 0.04 -0.12 -0.04 6.85 6.76 1y9eE1 GLY 129 H 0.41 0.81 0.33 -0.55 8.43 9.43 1y9eE1 GLY 129 HA2 0.28 0.10 0.29 -0.51 4.01 4.16 1y9eE1 GLY 129 HA3 0.16 -0.04 0.42 -0.51 4.01 4.04 1y9eE1 THR 130 H 0.10 0.16 0.12 -0.55 8.28 8.10 1y9eE1 THR 130 HA 0.08 0.12 0.41 -0.75 4.39 4.25 1y9eE1 THR 130 HB 0.05 -0.04 0.12 -0.04 4.32 4.40 1y9eE1 THR 130 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1y9eE1 ALA 131 H 0.07 0.21 -0.04 -0.55 8.40 8.09 1y9eE1 ALA 131 HA 0.02 -0.01 0.18 -0.75 4.34 3.78 1y9eE1 ALA 131 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1y9eE1 GLY 132 H 0.08 0.34 -0.77 -0.55 8.43 7.54 1y9eE1 GLY 132 HA2 0.04 0.06 0.20 -0.51 4.01 3.80 1y9eE1 GLY 132 HA3 0.09 0.13 0.11 -0.51 4.01 3.83 1y9eE1 PHE 133 H -0.01 0.37 -0.16 -0.55 8.34 7.99 1y9eE1 PHE 133 HA -0.66 0.11 0.27 -0.75 4.62 3.59 1y9eE1 PHE 133 HB2 -0.64 0.12 0.01 -0.04 3.15 2.60 1y9eE1 PHE 133 HB3 -0.23 -0.10 0.11 -0.04 3.06 2.80 1y9eE1 PHE 133 HD2 -0.91 0.00 -0.19 -0.04 7.28 6.14 1y9eE1 PHE 133 HE2 -0.25 0.03 -0.02 -0.04 7.38 7.10 1y9eE1 PHE 133 HZ -0.10 -0.01 -0.06 -0.04 7.32 7.11 1y9eE1 THR 134 H 0.00 0.85 -0.26 -0.55 8.28 8.32 1y9eE1 THR 134 HA -0.14 -0.04 0.39 -0.75 4.39 3.85 1y9eE1 THR 134 HB -0.03 0.08 0.08 -0.04 4.32 4.41 1y9eE1 THR 134 HG23 -0.05 -0.02 -0.13 -0.04 1.22 0.98 1y9eE1 ALA 135 H -0.12 0.45 -0.23 -0.55 8.40 7.96 1y9eE1 ALA 135 HA -0.11 -0.07 0.17 -0.75 4.34 3.57 1y9eE1 ALA 135 HB3 -0.08 0.04 0.12 -0.04 1.41 1.45 1y9eE1 ALA 136 H -0.31 0.70 -0.17 -0.55 8.40 8.07 1y9eE1 ALA 136 HA -0.21 0.06 0.27 -0.75 4.34 3.70 1y9eE1 ALA 136 HB3 -0.46 0.02 0.01 -0.04 1.41 0.94 1y9eE1 LEU 137 H -0.52 0.60 -0.20 -0.55 8.37 7.71 1y9eE1 LEU 137 HA -0.27 0.02 0.45 -0.75 4.35 3.79 1y9eE1 LEU 137 HB2 -0.71 0.07 0.06 -0.04 1.64 1.02 1y9eE1 LEU 137 HB3 -0.30 0.06 0.05 -0.04 1.64 1.40 1y9eE1 LEU 137 HG -0.11 -0.06 -0.21 -0.04 1.64 1.23 1y9eE1 LEU 137 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.80 1y9eE1 LEU 137 HD23 -0.07 -0.03 -0.12 -0.04 0.89 0.63 1y9eE1 SER 138 H -0.18 0.55 -0.27 -0.55 8.46 8.01 1y9eE1 SER 138 HA -0.09 -0.07 0.35 -0.75 4.49 3.92 1y9eE1 SER 138 HB2 -0.11 0.21 0.12 -0.04 3.95 4.13 1y9eE1 SER 138 HB3 -0.09 -0.11 0.02 -0.04 3.93 3.71 1y9eE1 VAL 139 H -0.12 0.60 -0.07 -0.55 8.24 8.11 1y9eE1 VAL 139 HA -0.10 0.01 0.46 -0.75 4.13 3.75 1y9eE1 VAL 139 HB -0.07 0.10 0.07 -0.04 2.12 2.18 1y9eE1 VAL 139 HG13 -0.03 -0.00 -0.05 -0.04 0.97 0.85 1y9eE1 VAL 139 HG23 -0.11 0.11 0.02 -0.04 0.95 0.93 1y9eE1 HIS 140 H -0.01 0.55 -0.22 -0.55 8.41 8.18 1y9eE1 HIS 140 HA -0.06 0.02 0.37 -0.75 4.63 4.21 1y9eE1 HIS 140 HB2 -0.15 0.10 0.11 -0.04 3.26 3.28 1y9eE1 HIS 140 HB3 -0.14 0.05 0.15 -0.04 3.20 3.22 1y9eE1 HIS 140 HD2 -0.07 -0.04 -0.08 -0.04 6.97 6.74 1y9eE1 HIS 140 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.64 1y9eE1 ARG 141 H -0.04 0.65 -0.15 -0.55 8.46 8.38 1y9eE1 ARG 141 HA -0.12 0.06 0.39 -0.75 4.34 3.93 1y9eE1 ARG 141 HB2 -0.05 0.03 0.04 -0.04 1.90 1.87 1y9eE1 ARG 141 HB3 -0.05 -0.06 0.01 -0.04 1.80 1.66 1y9eE1 ARG 141 HG2 -0.01 -0.00 -0.07 -0.04 1.67 1.54 1y9eE1 ARG 141 HG3 -0.04 -0.06 -0.08 -0.04 1.67 1.46 1y9eE1 ARG 141 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 1y9eE1 ARG 141 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1y9eE1 LEU 142 H -0.07 0.47 -0.31 -0.55 8.37 7.91 1y9eE1 LEU 142 HA -0.05 0.01 0.25 -0.75 4.35 3.80 1y9eE1 LEU 142 HB2 -0.08 0.15 0.17 -0.04 1.64 1.83 1y9eE1 LEU 142 HB3 -0.08 -0.04 -0.09 -0.04 1.64 1.39 1y9eE1 LEU 142 HG -0.08 0.04 -0.05 -0.04 1.64 1.51 1y9eE1 LEU 142 HD13 -0.13 -0.02 -0.22 -0.04 0.93 0.52 1y9eE1 LEU 142 HD23 -0.06 -0.03 -0.22 -0.04 0.89 0.54 1y9eE1 GLU 143 H -0.06 0.58 -0.16 -0.55 8.60 8.41 1y9eE1 GLU 143 HA 0.00 0.07 0.43 -0.75 4.29 4.04 1y9eE1 GLU 143 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 1y9eE1 GLU 143 HB3 0.00 -0.03 0.05 -0.04 1.99 1.97 1y9eE1 GLU 143 HG2 0.13 0.22 -0.03 -0.04 2.34 2.61 1y9eE1 GLU 143 HG3 0.03 0.00 0.00 -0.04 2.34 2.33 1y9eE1 GLN 144 H -0.13 0.40 -0.27 -0.55 8.47 7.92 1y9eE1 GLN 144 HA -0.09 0.03 0.45 -0.75 4.36 4.00 1y9eE1 GLN 144 HB2 -0.11 0.16 -0.02 -0.04 2.15 2.14 1y9eE1 GLN 144 HB3 -0.08 -0.07 -0.04 -0.04 2.02 1.79 1y9eE1 GLN 144 HG2 -0.14 -0.07 0.04 -0.04 2.40 2.19 1y9eE1 GLN 144 HG3 -0.29 0.08 0.07 -0.04 2.39 2.21 1y9eE1 GLN 144 HE21 -0.10 -0.08 -0.05 -0.04 6.97 6.69 1y9eE1 GLN 144 HE22 -0.28 -0.01 -0.03 -0.04 7.69 7.32 1y9eE1 ASN 145 H -0.05 0.24 -0.62 -0.55 8.53 7.56 1y9eE1 ASN 145 HA -0.03 0.16 0.97 -0.75 4.76 5.11 1y9eE1 ASN 145 HB2 -0.03 0.04 0.12 -0.04 2.88 2.97 1y9eE1 ASN 145 HB3 -0.03 -0.00 0.17 -0.04 2.79 2.89 1y9eE1 ASN 145 HD21 -0.03 -0.13 -0.08 -0.04 7.03 6.75 1y9eE1 ASN 145 HD22 -0.04 0.43 -0.01 -0.04 7.74 8.07 1y9eE1 GLY 146 H -0.02 0.43 -0.36 -0.55 8.43 7.94 1y9eE1 GLY 146 HA2 0.00 -0.05 0.24 -0.51 4.01 3.69 1y9eE1 GLY 146 HA3 -0.00 0.23 0.71 -0.51 4.01 4.44 1y9eE1 LEU 147 H 0.00 0.36 -0.02 -0.55 8.37 8.17 1y9eE1 LEU 147 HA 0.06 0.09 0.49 -0.75 4.35 4.24 1y9eE1 LEU 147 HB2 -0.01 0.23 -0.17 -0.04 1.64 1.64 1y9eE1 LEU 147 HB3 0.04 -0.06 -0.27 -0.04 1.64 1.31 1y9eE1 LEU 147 HG -0.08 -0.06 -0.15 -0.04 1.64 1.31 1y9eE1 LEU 147 HD13 -0.27 -0.02 -0.22 -0.04 0.93 0.38 1y9eE1 LEU 147 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.75 1y9eE1 SER 148 H 0.20 0.20 0.15 -0.55 8.46 8.47 1y9eE1 SER 148 HA 0.06 0.15 0.68 -0.75 4.49 4.62 1y9eE1 SER 148 HB2 0.04 0.15 -0.54 -0.04 3.95 3.56 1y9eE1 SER 148 HB3 0.03 -0.06 -0.06 -0.04 3.93 3.80 1y9eE1 PRO 149 HA -0.20 0.01 0.26 -0.51 4.44 4.00 1y9eE1 PRO 149 HB2 -0.24 0.01 0.21 -0.04 2.28 2.22 1y9eE1 PRO 149 HB3 -0.49 0.09 -0.32 -0.04 2.02 1.27 1y9eE1 PRO 149 HG2 -0.34 0.08 0.11 -0.04 2.03 1.83 1y9eE1 PRO 149 HG3 -1.15 0.10 0.01 -0.04 2.03 0.96 1y9eE1 PRO 149 HD2 -0.18 0.10 0.14 -0.04 3.68 3.69 1y9eE1 PRO 149 HD3 -0.31 0.18 0.20 -0.04 3.65 3.68 1y9eE1 GLU 150 H 0.07 0.14 0.34 -0.55 8.60 8.61 1y9eE1 GLU 150 HA 0.01 -0.03 0.50 -0.75 4.29 4.02 1y9eE1 GLU 150 HB2 -0.01 -0.09 0.20 -0.04 2.09 2.15 1y9eE1 GLU 150 HB3 -0.04 0.48 -0.10 -0.04 1.99 2.30 1y9eE1 GLU 150 HG2 0.01 0.01 -0.46 -0.04 2.34 1.85 1y9eE1 GLU 150 HG3 -0.01 -0.06 -0.10 -0.04 2.34 2.13 1y9eE1 LYS 151 H 0.06 0.73 0.24 -0.55 8.42 8.90 1y9eE1 LYS 151 HA 0.04 0.07 0.53 -0.75 4.32 4.20 1y9eE1 LYS 151 HB2 0.07 0.06 0.22 -0.04 1.87 2.18 1y9eE1 LYS 151 HB3 0.05 0.02 0.18 -0.04 1.79 2.00 1y9eE1 LYS 151 HG2 0.03 -0.08 -0.03 -0.04 1.46 1.35 1y9eE1 LYS 151 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 1y9eE1 LYS 151 HD2 0.04 0.18 0.10 -0.04 1.69 1.97 1y9eE1 LYS 151 HD3 0.04 -0.05 0.05 -0.04 1.68 1.68 1y9eE1 LYS 151 HE2 0.02 -0.11 -0.02 -0.04 2.99 2.84 1y9eE1 LYS 151 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1y9eE1 GLY 152 H 0.07 -0.14 -0.54 -0.55 8.43 7.28 1y9eE1 GLY 152 HA2 0.06 -0.01 0.23 -0.51 4.01 3.78 1y9eE1 GLY 152 HA3 0.06 0.17 0.69 -0.51 4.01 4.42 1y9eE1 SER 153 H 0.10 0.03 0.11 -0.55 8.46 8.15 1y9eE1 SER 153 HA 0.12 0.00 0.27 -0.75 4.49 4.13 1y9eE1 SER 153 HB2 0.28 0.01 0.12 -0.04 3.95 4.32 1y9eE1 SER 153 HB3 0.18 0.03 -0.01 -0.04 3.93 4.09 1y9eE1 VAL 154 H 0.06 0.69 0.35 -0.55 8.24 8.79 1y9eE1 VAL 154 HA 0.01 0.35 1.34 -0.75 4.13 5.08 1y9eE1 VAL 154 HB -0.15 -0.05 -0.01 -0.04 2.12 1.88 1y9eE1 VAL 154 HG13 -0.18 0.03 -0.19 -0.04 0.97 0.59 1y9eE1 VAL 154 HG23 -0.20 -0.00 -0.15 -0.04 0.95 0.55 1y9eE1 LEU 155 H -0.17 0.55 0.40 -0.55 8.37 8.60 1y9eE1 LEU 155 HA -0.39 0.25 0.74 -0.75 4.35 4.20 1y9eE1 LEU 155 HB2 -0.81 0.07 0.04 -0.04 1.64 0.89 1y9eE1 LEU 155 HB3 -0.46 -0.16 -0.10 -0.04 1.64 0.88 1y9eE1 LEU 155 HG -2.26 0.05 -0.13 -0.04 1.64 -0.74 1y9eE1 LEU 155 HD13 -0.75 -0.03 -0.19 -0.04 0.93 -0.09 1y9eE1 LEU 155 HD23 -0.53 0.01 -0.24 -0.04 0.89 0.10 1y9eE1 VAL 156 H -0.23 0.54 0.33 -0.55 8.24 8.32 1y9eE1 VAL 156 HA -0.16 0.22 0.97 -0.75 4.13 4.40 1y9eE1 VAL 156 HB -0.11 -0.11 0.18 -0.04 2.12 2.04 1y9eE1 VAL 156 HG13 -0.09 0.04 0.04 -0.04 0.97 0.91 1y9eE1 VAL 156 HG23 -0.12 0.04 -0.27 -0.04 0.95 0.55 1y9eE1 THR 157 H -0.15 0.34 0.15 -0.55 8.28 8.07 1y9eE1 THR 157 HA -0.13 0.12 0.83 -0.75 4.39 4.45 1y9eE1 THR 157 HB -0.09 -0.06 0.08 -0.04 4.32 4.22 1y9eE1 THR 157 HG23 -0.17 0.03 -0.11 -0.04 1.22 0.93 1y9eE1 GLY 158 H -0.06 0.11 0.18 -0.55 8.43 8.11 1y9eE1 GLY 158 HA2 -0.03 0.01 0.45 -0.51 4.01 3.93 1y9eE1 GLY 158 HA3 -0.05 -0.05 0.53 -0.51 4.01 3.93 1y9eE1 ALA 159 H -0.05 0.26 -0.26 -0.55 8.40 7.81 1y9eE1 ALA 159 HA -0.02 -0.05 0.14 -0.75 4.34 3.65 1y9eE1 ALA 159 HB3 -0.03 0.05 -0.05 -0.04 1.41 1.34 1y9eE1 THR 160 H 0.08 0.21 -0.04 -0.55 8.28 7.98 1y9eE1 THR 160 HA 0.25 0.01 0.39 -0.75 4.39 4.29 1y9eE1 THR 160 HB 0.03 0.47 0.54 -0.04 4.32 5.32 1y9eE1 THR 160 HG23 0.00 -0.04 -0.14 -0.04 1.22 1.00 1y9eE1 GLY 161 H 0.01 0.60 -0.53 -0.55 8.43 7.95 1y9eE1 GLY 161 HA2 0.00 0.09 0.64 -0.51 4.01 4.23 1y9eE1 GLY 161 HA3 -0.02 0.06 0.37 -0.51 4.01 3.92 1y9eE1 GLY 162 H 0.00 0.10 0.22 -0.55 8.43 8.20 1y9eE1 GLY 162 HA2 0.04 0.34 0.49 -0.51 4.01 4.37 1y9eE1 GLY 162 HA3 0.03 -0.05 0.47 -0.51 4.01 3.95 1y9eE1 VAL 163 H -0.01 0.03 -0.01 -0.55 8.24 7.69 1y9eE1 VAL 163 HA -0.01 0.24 0.21 -0.75 4.13 3.82 1y9eE1 VAL 163 HB -0.04 -0.05 0.11 -0.04 2.12 2.10 1y9eE1 VAL 163 HG13 -0.06 0.04 -0.19 -0.04 0.97 0.72 1y9eE1 VAL 163 HG23 -0.02 0.02 0.08 -0.04 0.95 1.00 1y9eE1 GLY 164 H -0.02 0.03 -0.19 -0.55 8.43 7.70 1y9eE1 GLY 164 HA2 -0.05 0.14 0.24 -0.51 4.01 3.83 1y9eE1 GLY 164 HA3 -0.04 0.16 0.09 -0.51 4.01 3.71 1y9eE1 GLY 165 H 0.02 0.45 -0.34 -0.55 8.43 8.00 1y9eE1 GLY 165 HA2 -0.01 -0.09 0.50 -0.51 4.01 3.90 1y9eE1 GLY 165 HA3 0.05 0.22 0.29 -0.51 4.01 4.06 1y9eE1 ILE 166 H 0.00 0.24 -0.21 -0.55 8.25 7.73 1y9eE1 ILE 166 HA 0.01 0.08 0.21 -0.75 4.18 3.73 1y9eE1 ILE 166 HB 0.04 0.01 -0.01 -0.04 1.89 1.89 1y9eE1 ILE 166 HG12 0.04 -0.08 -0.03 -0.04 1.49 1.38 1y9eE1 ILE 166 HG13 0.04 0.08 0.00 -0.04 1.21 1.29 1y9eE1 ILE 166 HG23 0.18 0.00 -0.00 -0.04 0.93 1.07 1y9eE1 ILE 166 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.88 1y9eE1 ALA 167 H -0.03 0.41 -0.09 -0.55 8.40 8.14 1y9eE1 ALA 167 HA -0.06 0.03 0.29 -0.75 4.34 3.85 1y9eE1 ALA 167 HB3 -0.07 -0.01 0.12 -0.04 1.41 1.41 1y9eE1 VAL 168 H -0.05 0.41 -0.39 -0.55 8.24 7.66 1y9eE1 VAL 168 HA -0.06 -0.06 0.20 -0.75 4.13 3.46 1y9eE1 VAL 168 HB -0.07 0.13 0.10 -0.04 2.12 2.24 1y9eE1 VAL 168 HG13 -0.07 0.03 -0.43 -0.04 0.97 0.46 1y9eE1 VAL 168 HG23 -0.07 -0.02 -0.03 -0.04 0.95 0.80 1y9eE1 SER 169 H -0.04 0.24 -0.28 -0.55 8.46 7.84 1y9eE1 SER 169 HA -0.03 0.23 0.33 -0.75 4.49 4.27 1y9eE1 SER 169 HB2 -0.00 0.13 0.23 -0.04 3.95 4.27 1y9eE1 SER 169 HB3 -0.01 -0.15 0.21 -0.04 3.93 3.94 1y9eE1 LEU 171 HA 0.09 -0.12 0.30 -0.75 4.35 3.87 1y9eE1 LEU 171 HB2 -0.04 0.23 0.08 -0.04 1.64 1.87 1y9eE1 LEU 171 HB3 0.01 -0.07 -0.22 -0.04 1.64 1.33 1y9eE1 LEU 171 HG -0.31 -0.07 -0.09 -0.04 1.64 1.12 1y9eE1 LEU 171 HD13 -0.28 -0.02 0.00 -0.04 0.93 0.59 1y9eE1 LEU 171 HD23 -0.14 0.02 -0.12 -0.04 0.89 0.61 1y9eE1 ASN 172 H 0.02 0.44 -1.06 -0.55 8.53 7.38 1y9eE1 ASN 172 HA 0.06 0.13 0.53 -0.75 4.76 4.73 1y9eE1 ASN 172 HB2 0.01 0.09 0.12 -0.04 2.88 3.06 1y9eE1 ASN 172 HB3 0.00 0.08 0.17 -0.04 2.79 3.01 1y9eE1 ASN 172 HD21 0.01 -0.13 0.04 -0.04 7.03 6.91 1y9eE1 ASN 172 HD22 0.02 0.04 0.13 -0.04 7.74 7.89 1y9eE1 LYS 173 H 0.03 0.63 0.39 -0.55 8.42 8.92 1y9eE1 LYS 173 HA 0.02 -0.07 0.52 -0.75 4.32 4.03 1y9eE1 LYS 173 HB2 0.03 -0.13 -0.02 -0.04 1.87 1.71 1y9eE1 LYS 173 HB3 0.04 0.05 0.06 -0.04 1.79 1.89 1y9eE1 LYS 173 HG2 0.04 -0.06 -0.57 -0.04 1.46 0.82 1y9eE1 LYS 173 HG3 0.03 0.05 -0.47 -0.04 1.46 1.03 1y9eE1 LYS 173 HD2 0.02 -0.17 0.02 -0.04 1.69 1.52 1y9eE1 LYS 173 HD3 0.03 0.42 -0.34 -0.04 1.68 1.75 1y9eE1 LYS 173 HE2 0.03 0.11 -0.12 -0.04 2.99 2.97 1y9eE1 LYS 173 HE3 0.02 -0.06 -0.08 -0.04 2.99 2.83 1y9eE1 ARG 174 H 0.07 0.09 -0.27 -0.55 8.46 7.79 1y9eE1 ARG 174 HA 0.01 0.09 0.46 -0.75 4.34 4.15 1y9eE1 ARG 174 HB2 0.26 0.11 0.04 -0.04 1.90 2.27 1y9eE1 ARG 174 HB3 0.01 -0.08 0.07 -0.04 1.80 1.75 1y9eE1 ARG 174 HG2 0.07 0.11 0.01 -0.04 1.67 1.81 1y9eE1 ARG 174 HG3 0.16 -0.05 -0.00 -0.04 1.67 1.74 1y9eE1 ARG 174 HD2 0.01 0.02 0.05 -0.04 3.22 3.26 1y9eE1 ARG 174 HD3 0.04 -0.07 -0.09 -0.04 3.22 3.07 1y9eE1 GLY 175 H 0.02 0.57 -0.53 -0.55 8.43 7.94 1y9eE1 GLY 175 HA2 -0.03 -0.04 0.36 -0.51 4.01 3.79 1y9eE1 GLY 175 HA3 -0.11 0.12 0.96 -0.51 4.01 4.47 1y9eE1 TYR 176 H 0.16 0.47 -0.06 -0.55 8.29 8.30 1y9eE1 TYR 176 HA 0.00 -0.07 0.31 -0.75 4.56 4.04 1y9eE1 TYR 176 HB2 -0.01 0.21 -0.05 -0.04 3.06 3.16 1y9eE1 TYR 176 HB3 -0.00 -0.04 -0.18 -0.04 2.98 2.72 1y9eE1 TYR 176 HD2 -0.00 0.11 -0.04 -0.04 7.15 7.18 1y9eE1 TYR 176 HE2 -0.01 -0.06 -0.26 -0.04 6.85 6.49 1y9eE1 ASP 177 H 0.11 0.07 0.09 -0.55 8.40 8.13 1y9eE1 ASP 177 HA 0.06 0.18 0.78 -0.75 4.63 4.89 1y9eE1 ASP 177 HB2 0.08 -0.08 0.13 -0.04 2.71 2.80 1y9eE1 ASP 177 HB3 0.06 -0.02 0.00 -0.04 2.70 2.70 1y9eE1 VAL 178 H 0.03 0.24 0.20 -0.55 8.24 8.17 1y9eE1 VAL 178 HA -0.00 0.23 0.62 -0.75 4.13 4.22 1y9eE1 VAL 178 HB -0.01 0.03 0.21 -0.04 2.12 2.30 1y9eE1 VAL 178 HG13 -0.06 -0.04 -0.38 -0.04 0.97 0.45 1y9eE1 VAL 178 HG23 -0.00 0.11 -0.13 -0.04 0.95 0.89 1y9eE1 VAL 179 H -0.07 0.80 0.37 -0.55 8.24 8.79 1y9eE1 VAL 179 HA 0.00 0.08 0.96 -0.75 4.13 4.42 1y9eE1 VAL 179 HB -0.15 0.01 0.05 -0.04 2.12 1.99 1y9eE1 VAL 179 HG13 0.05 -0.02 -0.38 -0.04 0.97 0.58 1y9eE1 VAL 179 HG23 0.18 0.02 -0.20 -0.04 0.95 0.91 1y9eE1 ALA 180 H -0.03 0.55 0.34 -0.55 8.40 8.71 1y9eE1 ALA 180 HA -0.11 0.16 0.75 -0.75 4.34 4.39 1y9eE1 ALA 180 HB3 -0.05 -0.01 -0.02 -0.04 1.41 1.30 1y9eE1 SER 181 H -0.11 0.52 0.33 -0.55 8.46 8.66 1y9eE1 SER 181 HA -0.03 0.29 0.98 -0.75 4.49 4.98 1y9eE1 SER 181 HB2 -0.05 0.14 -0.22 -0.04 3.95 3.78 1y9eE1 SER 181 HB3 -0.16 0.01 -0.09 -0.04 3.93 3.64 1y9eE1 THR 182 H -0.00 0.42 0.19 -0.55 8.28 8.33 1y9eE1 THR 182 HA -0.01 0.09 -0.17 -0.75 4.39 3.54 1y9eE1 THR 182 HB 0.01 -0.35 0.21 -0.04 4.32 4.14 1y9eE1 THR 182 HG23 0.00 0.04 0.17 -0.04 1.22 1.39 1y9eE1 GLY 183 H 0.00 0.20 0.17 -0.55 8.43 8.26 1y9eE1 GLY 183 HA2 0.01 0.02 0.70 -0.51 4.01 4.22 1y9eE1 GLY 183 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 1y9eE1 ASN 184 H 0.01 0.12 -0.02 -0.55 8.53 8.09 1y9eE1 ASN 184 HA 0.01 0.95 2.90 -0.75 4.76 7.86 1y9eE1 ASN 184 HB2 0.00 -0.12 0.11 -0.04 2.88 2.84 1y9eE1 ASN 184 HB3 0.00 0.09 -0.13 -0.04 2.79 2.71 1y9eE1 ASN 184 HD21 -0.01 0.15 -0.08 -0.04 7.03 7.05 1y9eE1 ASN 184 HD22 0.00 -0.37 -0.20 -0.04 7.74 7.14 1y9eE1 ARG 185 H 0.01 0.20 0.19 -0.55 8.46 8.31 1y9eE1 ARG 185 HA 0.02 0.11 -0.03 -0.75 4.34 3.68 1y9eE1 ARG 185 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 1y9eE1 ARG 185 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 1y9eE1 ARG 185 HG2 0.01 -0.00 0.17 -0.04 1.67 1.80 1y9eE1 ARG 185 HG3 0.01 0.04 0.06 -0.04 1.67 1.73 1y9eE1 ARG 185 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1y9eE1 ARG 185 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 1y9eE1 GLU 186 H 0.01 0.06 -0.09 -0.55 8.60 8.03 1y9eE1 GLU 186 HA 0.02 0.21 0.73 -0.75 4.29 4.49 1y9eE1 GLU 186 HB2 0.00 0.00 0.04 -0.04 2.09 2.10 1y9eE1 GLU 186 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 1y9eE1 GLU 186 HG2 0.01 -0.10 -0.02 -0.04 2.34 2.18 1y9eE1 GLU 186 HG3 0.00 0.06 -0.00 -0.04 2.34 2.36 1y9eE1 ALA 187 H 0.03 0.14 -0.26 -0.55 8.40 7.77 1y9eE1 ALA 187 HA 0.09 0.07 0.33 -0.75 4.34 4.07 1y9eE1 ALA 187 HB3 0.09 0.04 0.03 -0.04 1.41 1.53 1y9eE1 ALA 188 H 0.04 0.21 -0.58 -0.55 8.40 7.52 1y9eE1 ALA 188 HA 0.03 -0.00 0.18 -0.75 4.34 3.80 1y9eE1 ALA 188 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1y9eE1 ASP 189 H 0.04 0.22 -0.08 -0.55 8.40 8.03 1y9eE1 ASP 189 HA 0.02 0.04 0.17 -0.75 4.63 4.11 1y9eE1 ASP 189 HB2 0.05 0.03 0.06 -0.04 2.71 2.81 1y9eE1 ASP 189 HB3 0.03 0.04 -0.01 -0.04 2.70 2.72 1y9eE1 TYR 190 H 0.15 0.22 -0.15 -0.55 8.29 7.96 1y9eE1 TYR 190 HA -0.00 0.06 0.30 -0.75 4.56 4.16 1y9eE1 TYR 190 HB2 -0.00 -0.02 0.09 -0.04 3.06 3.08 1y9eE1 TYR 190 HB3 -0.00 0.05 0.16 -0.04 2.98 3.14 1y9eE1 TYR 190 HD2 -0.01 -0.03 -0.03 -0.04 7.15 7.05 1y9eE1 TYR 190 HE2 -0.01 0.05 -0.00 -0.04 6.85 6.85 1y9eE1 LEU 191 H 0.05 0.56 -0.29 -0.55 8.37 8.15 1y9eE1 LEU 191 HA -0.29 0.05 0.38 -0.75 4.35 3.74 1y9eE1 LEU 191 HB2 0.01 0.24 -0.04 -0.04 1.64 1.80 1y9eE1 LEU 191 HB3 -0.04 -0.01 -0.19 -0.04 1.64 1.36 1y9eE1 LEU 191 HG 0.12 -0.04 -0.17 -0.04 1.64 1.52 1y9eE1 LEU 191 HD13 0.02 -0.02 -0.30 -0.04 0.93 0.59 1y9eE1 LEU 191 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.65 1y9eE1 LYS 192 H -0.02 0.55 0.09 -0.55 8.42 8.48 1y9eE1 LYS 192 HA -0.03 0.20 0.58 -0.75 4.32 4.32 1y9eE1 LYS 192 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 1y9eE1 LYS 192 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 1y9eE1 LYS 192 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.33 1y9eE1 LYS 192 HG3 0.00 -0.12 -0.13 -0.04 1.46 1.17 1y9eE1 LYS 192 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1y9eE1 LYS 192 HD3 -0.00 0.26 -0.02 -0.04 1.68 1.88 1y9eE1 LYS 192 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1y9eE1 LYS 192 HE3 0.01 0.04 -0.14 -0.04 2.99 2.85 1y9eE1 GLN 193 H -0.07 0.56 -0.35 -0.55 8.47 8.06 1y9eE1 GLN 193 HA -0.04 0.07 0.24 -0.75 4.36 3.87 1y9eE1 GLN 193 HB2 -0.02 -0.10 0.03 -0.04 2.15 2.02 1y9eE1 GLN 193 HB3 -0.02 0.20 0.13 -0.04 2.02 2.29 1y9eE1 GLN 193 HG2 0.02 -0.07 0.01 -0.04 2.40 2.31 1y9eE1 GLN 193 HG3 -0.08 0.09 -0.21 -0.04 2.39 2.16 1y9eE1 GLN 193 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.88 1y9eE1 GLN 193 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.60 1y9eE1 LEU 194 H -0.24 0.21 -0.14 -0.55 8.37 7.65 1y9eE1 LEU 194 HA -0.15 -0.01 0.59 -0.75 4.35 4.02 1y9eE1 LEU 194 HB2 -0.22 0.11 0.11 -0.04 1.64 1.60 1y9eE1 LEU 194 HB3 -0.16 -0.01 0.07 -0.04 1.64 1.49 1y9eE1 LEU 194 HG -0.72 0.22 0.09 -0.04 1.64 1.19 1y9eE1 LEU 194 HD13 -0.37 -0.00 0.04 -0.04 0.93 0.56 1y9eE1 LEU 194 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.52 1y9eE1 GLY 195 H -0.07 0.38 -0.49 -0.55 8.43 7.70 1y9eE1 GLY 195 HA2 -0.03 0.01 0.25 -0.51 4.01 3.73 1y9eE1 GLY 195 HA3 -0.03 0.20 0.91 -0.51 4.01 4.58 1y9eE1 ALA 196 H -0.06 0.22 0.25 -0.55 8.40 8.27 1y9eE1 ALA 196 HA -0.03 0.09 0.49 -0.75 4.34 4.15 1y9eE1 ALA 196 HB3 -0.04 -0.04 -0.13 -0.04 1.41 1.16 1y9eE1 SER 197 H 0.00 0.66 0.44 -0.55 8.46 9.02 1y9eE1 SER 197 HA 0.01 0.14 0.86 -0.75 4.49 4.74 1y9eE1 SER 197 HB2 0.03 0.01 0.05 -0.04 3.95 4.01 1y9eE1 SER 197 HB3 0.03 -0.07 0.06 -0.04 3.93 3.90 1y9eE1 GLU 198 H 0.02 0.29 0.27 -0.55 8.60 8.63 1y9eE1 GLU 198 HA 0.02 0.14 0.11 -0.75 4.29 3.80 1y9eE1 GLU 198 HB2 0.04 -0.03 0.20 -0.04 2.09 2.26 1y9eE1 GLU 198 HB3 0.04 0.06 -0.11 -0.04 1.99 1.94 1y9eE1 GLU 198 HG2 0.07 -0.08 -0.15 -0.04 2.34 2.14 1y9eE1 GLU 198 HG3 0.06 0.02 -0.22 -0.04 2.34 2.15 1y9eE1 VAL 199 H 0.03 0.24 0.17 -0.55 8.24 8.13 1y9eE1 VAL 199 HA -0.00 0.26 1.05 -0.75 4.13 4.68 1y9eE1 VAL 199 HB 0.02 -0.05 0.03 -0.04 2.12 2.07 1y9eE1 VAL 199 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 1y9eE1 VAL 199 HG23 0.00 -0.00 -0.26 -0.04 0.95 0.65 1y9eE1 ILE 200 H 0.00 0.55 0.47 -0.55 8.25 8.72 1y9eE1 ILE 200 HA 0.04 0.16 1.02 -0.75 4.18 4.65 1y9eE1 ILE 200 HB 0.09 -0.14 0.04 -0.04 1.89 1.84 1y9eE1 ILE 200 HG12 -0.02 0.07 -0.39 -0.04 1.49 1.10 1y9eE1 ILE 200 HG13 -0.01 -0.06 -0.32 -0.04 1.21 0.78 1y9eE1 ILE 200 HG23 0.12 0.01 -0.30 -0.04 0.93 0.72 1y9eE1 ILE 200 HD13 0.09 -0.01 -0.27 -0.04 0.88 0.65 1y9eE1 SER 201 H 0.05 0.07 0.17 -0.55 8.46 8.20 1y9eE1 SER 201 HA 0.02 0.33 0.36 -0.75 4.49 4.44 1y9eE1 SER 201 HB2 0.02 0.07 0.14 -0.04 3.95 4.14 1y9eE1 SER 201 HB3 0.03 0.09 0.12 -0.04 3.93 4.12 1y9eE1 ARG 202 H 0.01 0.23 0.11 -0.55 8.46 8.27 1y9eE1 ARG 202 HA 0.01 0.09 0.41 -0.75 4.34 4.10 1y9eE1 ARG 202 HB2 0.03 0.06 -0.04 -0.04 1.90 1.92 1y9eE1 ARG 202 HB3 0.04 0.04 0.05 -0.04 1.80 1.88 1y9eE1 ARG 202 HG2 0.01 -0.11 -0.15 -0.04 1.67 1.37 1y9eE1 ARG 202 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 1y9eE1 ARG 202 HD2 0.01 0.01 0.07 -0.04 3.22 3.27 1y9eE1 ARG 202 HD3 0.03 0.05 0.03 -0.04 3.22 3.29 1y9eE1 GLU 203 H 0.02 0.03 -0.07 -0.55 8.60 8.03 1y9eE1 GLU 203 HA 0.02 0.51 0.53 -0.75 4.29 4.59 1y9eE1 GLU 203 HB2 0.01 -0.05 0.02 -0.04 2.09 2.02 1y9eE1 GLU 203 HB3 -0.02 0.00 -0.06 -0.04 1.99 1.87 1y9eE1 GLU 203 HG2 -0.03 0.02 0.05 -0.04 2.34 2.33 1y9eE1 GLU 203 HG3 -0.03 0.16 0.08 -0.04 2.34 2.51 1y9eE1 ASP 204 H 0.05 -0.03 -0.32 -0.55 8.40 7.55 1y9eE1 ASP 204 HA 0.09 0.07 0.40 -0.75 4.63 4.44 1y9eE1 ASP 204 HB2 0.10 0.11 0.01 -0.04 2.71 2.89 1y9eE1 ASP 204 HB3 0.17 0.10 0.04 -0.04 2.70 2.97 1y9eE1 VAL 205 H 0.11 0.15 -0.79 -0.55 8.24 7.16 1y9eE1 VAL 205 HA 0.38 0.24 0.93 -0.75 4.13 4.92 1y9eE1 VAL 205 HB 0.06 0.09 0.01 -0.04 2.12 2.24 1y9eE1 VAL 205 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 1y9eE1 VAL 205 HG23 -0.13 -0.01 -0.24 -0.04 0.95 0.53 1y9eE1 TYR 206 H 0.15 0.45 0.20 -0.55 8.29 8.54 1y9eE1 TYR 206 HA 0.05 0.10 0.27 -0.75 4.56 4.23 1y9eE1 TYR 206 HB2 0.04 0.12 0.08 -0.04 3.06 3.26 1y9eE1 TYR 206 HB3 0.02 -0.08 0.02 -0.04 2.98 2.91 1y9eE1 TYR 206 HD2 0.02 0.08 -0.11 -0.04 7.15 7.11 1y9eE1 TYR 206 HE2 0.02 -0.03 -0.11 -0.04 6.85 6.69 1y9eE1 ASP 207 H -0.23 0.18 -0.24 -0.55 8.40 7.56 1y9eE1 ASP 207 HA -0.32 0.10 0.68 -0.75 4.63 4.34 1y9eE1 ASP 207 HB2 -0.09 0.04 -0.01 -0.04 2.71 2.61 1y9eE1 ASP 207 HB3 -0.07 0.13 -0.10 -0.04 2.70 2.62 1y9eE1 GLY 208 H -0.07 0.25 0.05 -0.55 8.43 8.11 1y9eE1 GLY 208 HA2 -0.03 0.04 0.19 -0.51 4.01 3.70 1y9eE1 GLY 208 HA3 0.00 0.11 0.18 -0.51 4.01 3.80 1y9eE1 THR 209 H -0.16 0.53 0.06 -0.55 8.28 8.16 1y9eE1 THR 209 HA 0.24 -0.00 0.11 -0.75 4.39 3.99 1y9eE1 THR 209 HB 0.11 -0.01 0.17 -0.04 4.32 4.55 1y9eE1 THR 209 HG23 -0.07 0.16 0.15 -0.04 1.22 1.42 1y9eE1 LEU 210 H 0.07 0.16 0.04 -0.55 8.37 8.10 1y9eE1 LEU 210 HA 0.11 0.31 1.24 -0.75 4.35 5.26 1y9eE1 LEU 210 HB2 0.08 -0.06 0.02 -0.04 1.64 1.64 1y9eE1 LEU 210 HB3 0.07 0.09 -0.31 -0.04 1.64 1.44 1y9eE1 LEU 210 HG 0.22 -0.15 -0.55 -0.04 1.64 1.13 1y9eE1 LEU 210 HD13 0.04 0.00 -0.13 -0.04 0.93 0.81 1y9eE1 LEU 210 HD23 0.03 0.07 -0.29 -0.04 0.89 0.66 1y9eE1 LYS 211 H 0.05 0.23 0.04 -0.55 8.42 8.19 1y9eE1 LYS 211 HA 0.03 0.11 0.76 -0.75 4.32 4.46 1y9eE1 LYS 211 HB2 0.01 0.05 -0.29 -0.04 1.87 1.61 1y9eE1 LYS 211 HB3 -0.00 -0.06 -0.09 -0.04 1.79 1.59 1y9eE1 LYS 211 HG2 -0.00 -0.00 -0.05 -0.04 1.46 1.37 1y9eE1 LYS 211 HG3 0.02 -0.05 -0.16 -0.04 1.46 1.23 1y9eE1 LYS 211 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.56 1y9eE1 LYS 211 HD3 0.00 0.04 -0.14 -0.04 1.68 1.54 1y9eE1 LYS 211 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1y9eE1 LYS 211 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1y9eE1 ALA 212 H 0.02 0.10 0.12 -0.55 8.40 8.09 1y9eE1 ALA 212 HA 0.12 0.04 0.29 -0.75 4.34 4.03 1y9eE1 ALA 212 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.38 1y9eE1 LEU 213 H -0.03 0.08 -0.16 -0.55 8.37 7.72 1y9eE1 LEU 213 HA 0.01 0.19 0.76 -0.75 4.35 4.56 1y9eE1 LEU 213 HB2 -0.06 -0.12 0.07 -0.04 1.64 1.49 1y9eE1 LEU 213 HB3 -0.02 0.12 -0.10 -0.04 1.64 1.59 1y9eE1 LEU 213 HG -0.02 -0.15 -0.26 -0.04 1.64 1.17 1y9eE1 LEU 213 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 1y9eE1 LEU 213 HD23 0.05 0.07 -0.12 -0.04 0.89 0.86 1y9eE1 SER 214 H -0.01 0.56 0.15 -0.55 8.46 8.61 1y9eE1 SER 214 HA -0.03 0.08 0.81 -0.75 4.49 4.60 1y9eE1 SER 214 HB2 -0.03 0.18 -0.18 -0.04 3.95 3.88 1y9eE1 SER 214 HB3 -0.03 -0.14 0.08 -0.04 3.93 3.80 1y9eE1 LYS 215 H -0.06 0.04 0.09 -0.55 8.42 7.94 1y9eE1 LYS 215 HA -0.07 0.02 0.46 -0.75 4.32 3.98 1y9eE1 LYS 215 HB2 -0.10 -0.03 0.06 -0.04 1.87 1.77 1y9eE1 LYS 215 HB3 -0.10 0.09 0.04 -0.04 1.79 1.78 1y9eE1 LYS 215 HG2 -0.06 -0.00 0.03 -0.04 1.46 1.39 1y9eE1 LYS 215 HG3 -0.05 0.01 0.03 -0.04 1.46 1.41 1y9eE1 LYS 215 HD2 -0.05 -0.09 0.08 -0.04 1.69 1.59 1y9eE1 LYS 215 HD3 -0.05 0.01 0.04 -0.04 1.68 1.63 1y9eE1 LYS 215 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1y9eE1 LYS 215 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1y9eE1 GLN 216 H -0.08 0.04 0.17 -0.55 8.47 8.05 1y9eE1 GLN 216 HA -0.11 0.11 0.16 -0.75 4.36 3.76 1y9eE1 GLN 216 HB2 -0.07 -0.05 0.13 -0.04 2.15 2.12 1y9eE1 GLN 216 HB3 -0.06 -0.05 -0.12 -0.04 2.02 1.75 1y9eE1 GLN 216 HG2 -0.02 0.21 -0.12 -0.04 2.40 2.44 1y9eE1 GLN 216 HG3 -0.03 0.01 0.04 -0.04 2.39 2.37 1y9eE1 GLN 216 HE21 0.05 -0.02 0.08 -0.04 6.97 7.03 1y9eE1 GLN 216 HE22 0.02 0.03 0.04 -0.04 7.69 7.74 1y9eE1 GLN 217 H -0.28 0.53 0.24 -0.55 8.47 8.41 1y9eE1 GLN 217 HA -0.41 0.19 1.00 -0.75 4.36 4.39 1y9eE1 GLN 217 HB2 -1.43 0.07 0.03 -0.04 2.15 0.78 1y9eE1 GLN 217 HB3 -2.36 -0.06 -0.07 -0.04 2.02 -0.51 1y9eE1 GLN 217 HG2 -0.53 -0.06 0.00 -0.04 2.40 1.77 1y9eE1 GLN 217 HG3 -0.45 0.09 -0.46 -0.04 2.39 1.53 1y9eE1 GLN 217 HE21 -0.21 0.02 -0.02 -0.04 6.97 6.72 1y9eE1 GLN 217 HE22 -0.41 -0.04 -0.03 -0.04 7.69 7.17 1y9eE1 TRP 218 H -0.06 0.04 0.25 -0.55 7.97 7.66 1y9eE1 TRP 218 HA -0.00 0.23 1.01 -0.75 4.62 5.09 1y9eE1 TRP 218 HB2 -0.02 -0.05 -0.05 -0.04 3.23 3.07 1y9eE1 TRP 218 HB3 -0.02 0.09 0.09 -0.04 3.23 3.35 1y9eE1 TRP 218 HD1 -0.01 -0.01 -0.03 -0.04 7.22 7.14 1y9eE1 TRP 218 HE1 -0.00 -0.07 -0.12 -0.04 10.20 9.97 1y9eE1 TRP 218 HE3 -0.02 0.03 -0.16 -0.04 7.59 7.40 1y9eE1 TRP 218 HZ2 0.00 -0.04 -0.13 -0.04 7.44 7.23 1y9eE1 TRP 218 HZ3 -0.00 -0.01 -0.02 -0.04 7.13 7.06 1y9eE1 TRP 218 HH2 0.01 0.15 -0.02 -0.04 7.19 7.29 1y9eE1 GLN 219 H 0.10 -0.56 0.23 -0.55 8.47 7.70 1y9eE1 GLN 219 HA 0.06 -0.02 0.45 -0.75 4.36 4.09 1y9eE1 GLN 219 HB2 0.10 0.02 -0.02 -0.04 2.15 2.21 1y9eE1 GLN 219 HB3 0.08 -0.01 0.00 -0.04 2.02 2.06 1y9eE1 GLN 219 HG2 0.05 -0.05 -0.03 -0.04 2.40 2.33 1y9eE1 GLN 219 HG3 0.06 0.12 -0.37 -0.04 2.39 2.16 1y9eE1 GLN 219 HE21 0.21 -0.13 -0.03 -0.04 6.97 6.97 1y9eE1 GLN 219 HE22 0.11 0.56 -0.05 -0.04 7.69 8.27 1y9eE1 GLY 220 H 0.11 0.53 -0.23 -0.55 8.43 8.29 1y9eE1 GLY 220 HA2 0.03 -0.05 0.08 -0.51 4.01 3.57 1y9eE1 GLY 220 HA3 -0.01 0.20 0.78 -0.51 4.01 4.47 1y9eE1 ALA 221 H -0.06 0.44 0.44 -0.55 8.40 8.68 1y9eE1 ALA 221 HA -0.15 0.40 1.07 -0.75 4.34 4.91 1y9eE1 ALA 221 HB3 -0.12 -0.05 -0.18 -0.04 1.41 1.02 1y9eE1 VAL 222 H -0.14 0.57 0.34 -0.55 8.24 8.46 1y9eE1 VAL 222 HA -0.10 0.10 0.95 -0.75 4.13 4.33 1y9eE1 VAL 222 HB -0.12 -0.01 0.22 -0.04 2.12 2.18 1y9eE1 VAL 222 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 1y9eE1 VAL 222 HG23 -0.13 0.03 -0.08 -0.04 0.95 0.73 1y9eE1 ASP 223 H -0.08 0.85 0.24 -0.55 8.40 8.86 1y9eE1 ASP 223 HA -0.09 0.15 1.11 -0.75 4.63 5.05 1y9eE1 ASP 223 HB2 -0.08 0.00 -0.17 -0.04 2.71 2.42 1y9eE1 ASP 223 HB3 -0.06 0.14 0.08 -0.04 2.70 2.83 1y9eE1 PRO 224 HA -0.06 0.19 0.77 -0.51 4.44 4.84 1y9eE1 PRO 224 HB2 -0.07 -0.06 0.06 -0.04 2.28 2.17 1y9eE1 PRO 224 HB3 -0.06 0.01 0.04 -0.04 2.02 1.97 1y9eE1 PRO 224 HG2 -0.06 0.03 0.00 -0.04 2.03 1.96 1y9eE1 PRO 224 HG3 -0.06 -0.08 -0.01 -0.04 2.03 1.84 1y9eE1 PRO 224 HD2 -0.08 0.06 0.06 -0.04 3.68 3.69 1y9eE1 PRO 224 HD3 -0.08 0.29 0.03 -0.04 3.65 3.85 1y9eE1 VAL 225 H -0.07 0.10 -0.36 -0.55 8.24 7.36 1y9eE1 VAL 225 HA -0.06 0.07 0.34 -0.75 4.13 3.73 1y9eE1 VAL 225 HB -0.06 -0.02 -0.07 -0.04 2.12 1.93 1y9eE1 VAL 225 HG13 -0.04 0.11 -0.26 -0.04 0.97 0.74 1y9eE1 VAL 225 HG23 -0.05 0.00 -0.06 -0.04 0.95 0.80 1y9eE1 GLY 226 H -0.05 0.08 -0.29 -0.55 8.43 7.62 1y9eE1 GLY 226 HA2 -0.04 -0.00 0.15 -0.51 4.01 3.61 1y9eE1 GLY 226 HA3 -0.04 0.21 0.39 -0.51 4.01 4.06 1y9eE1 GLY 227 H -0.04 0.17 -0.10 -0.55 8.43 7.91 1y9eE1 GLY 227 HA2 -0.05 0.15 0.00 -0.51 4.01 3.60 1y9eE1 GLY 227 HA3 -0.06 0.39 0.07 -0.51 4.01 3.89 1y9eE1 LYS 228 H -0.13 0.22 0.18 -0.55 8.42 8.14 1y9eE1 LYS 228 HA -0.18 0.04 0.43 -0.75 4.32 3.86 1y9eE1 LYS 228 HB2 -0.50 0.00 0.07 -0.04 1.87 1.40 1y9eE1 LYS 228 HB3 -0.63 0.03 -0.03 -0.04 1.79 1.12 1y9eE1 LYS 228 HG2 -0.09 0.01 -0.00 -0.04 1.46 1.33 1y9eE1 LYS 228 HG3 -0.08 -0.01 0.07 -0.04 1.46 1.40 1y9eE1 LYS 228 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1y9eE1 LYS 228 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 1y9eE1 LYS 228 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1y9eE1 LYS 228 HE3 0.06 0.00 0.00 -0.04 2.99 3.01 1y9eE1 GLN 229 H -0.22 0.16 -0.25 -0.55 8.47 7.61 1y9eE1 GLN 229 HA -0.26 0.07 0.26 -0.75 4.36 3.67 1y9eE1 GLN 229 HB2 -0.04 -0.02 0.02 -0.04 2.15 2.07 1y9eE1 GLN 229 HB3 -0.07 0.26 -0.06 -0.04 2.02 2.11 1y9eE1 GLN 229 HG2 -0.01 -0.03 -0.36 -0.04 2.40 1.96 1y9eE1 GLN 229 HG3 0.07 0.01 -0.11 -0.04 2.39 2.33 1y9eE1 GLN 229 HE21 -0.01 -0.09 -0.02 -0.04 6.97 6.81 1y9eE1 GLN 229 HE22 0.04 0.05 -0.01 -0.04 7.69 7.73 1y9eE1 LEU 230 H -0.08 0.42 -0.52 -0.55 8.37 7.64 1y9eE1 LEU 230 HA -0.03 0.01 0.52 -0.75 4.35 4.10 1y9eE1 LEU 230 HB2 -0.04 -0.10 -0.21 -0.04 1.64 1.25 1y9eE1 LEU 230 HB3 -0.04 0.20 -0.19 -0.04 1.64 1.57 1y9eE1 LEU 230 HG 0.02 0.02 -0.35 -0.04 1.64 1.28 1y9eE1 LEU 230 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1y9eE1 LEU 230 HD23 -0.00 -0.00 -0.12 -0.04 0.89 0.72 1y9eE1 ALA 231 H -0.07 0.36 -0.26 -0.55 8.40 7.88 1y9eE1 ALA 231 HA 0.02 -0.02 0.20 -0.75 4.34 3.79 1y9eE1 ALA 231 HB3 -0.04 0.03 -0.21 -0.04 1.41 1.15 1y9eE1 SER 232 H -0.04 0.19 -0.63 -0.55 8.46 7.44 1y9eE1 SER 232 HA 0.07 0.12 0.58 -0.75 4.49 4.50 1y9eE1 SER 232 HB2 0.16 0.01 -0.02 -0.04 3.95 4.06 1y9eE1 SER 232 HB3 0.09 0.01 0.06 -0.04 3.93 4.05 1y9eE1 LEU 233 H 0.06 0.51 0.01 -0.55 8.37 8.40 1y9eE1 LEU 233 HA 0.28 0.04 0.43 -0.75 4.35 4.35 1y9eE1 LEU 233 HB2 0.04 0.15 0.14 -0.04 1.64 1.92 1y9eE1 LEU 233 HB3 0.02 -0.00 0.22 -0.04 1.64 1.84 1y9eE1 LEU 233 HG -0.11 -0.06 -0.11 -0.04 1.64 1.32 1y9eE1 LEU 233 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1y9eE1 LEU 233 HD23 0.03 0.01 -0.20 -0.04 0.89 0.68 1y9eE1 LEU 234 H 0.02 0.67 -0.20 -0.55 8.37 8.31 1y9eE1 LEU 234 HA -0.04 -0.03 0.11 -0.75 4.35 3.64 1y9eE1 LEU 234 HB2 -0.00 0.14 -0.10 -0.04 1.64 1.64 1y9eE1 LEU 234 HB3 -0.15 -0.05 -0.08 -0.04 1.64 1.32 1y9eE1 LEU 234 HG 0.00 -0.02 -0.07 -0.04 1.64 1.52 1y9eE1 LEU 234 HD13 0.12 -0.02 -0.22 -0.04 0.93 0.77 1y9eE1 LEU 234 HD23 -0.13 -0.02 -0.14 -0.04 0.89 0.56 1y9eE1 SER 235 H 0.04 0.39 -0.94 -0.55 8.46 7.41 1y9eE1 SER 235 HA -0.02 0.13 0.79 -0.75 4.49 4.63 1y9eE1 SER 235 HB2 0.02 -0.12 0.07 -0.04 3.95 3.88 1y9eE1 SER 235 HB3 0.03 0.05 -0.02 -0.04 3.93 3.94 1y9eE1 LYS 236 H 0.09 0.52 0.01 -0.55 8.42 8.49 1y9eE1 LYS 236 HA -0.06 0.31 0.88 -0.75 4.32 4.69 1y9eE1 LYS 236 HB2 0.03 -0.08 0.13 -0.04 1.87 1.91 1y9eE1 LYS 236 HB3 -0.26 0.12 0.15 -0.04 1.79 1.75 1y9eE1 LYS 236 HG2 0.02 -0.06 -0.22 -0.04 1.46 1.16 1y9eE1 LYS 236 HG3 0.16 0.19 0.14 -0.04 1.46 1.91 1y9eE1 LYS 236 HD2 0.31 -0.03 -0.01 -0.04 1.69 1.92 1y9eE1 LYS 236 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.51 1y9eE1 LYS 236 HE2 0.08 -0.08 -0.11 -0.04 2.99 2.83 1y9eE1 LYS 236 HE3 0.18 0.09 -0.18 -0.04 2.99 3.05 1y9eE1 ILE 237 H 0.01 0.27 -0.50 -0.55 8.25 7.48 1y9eE1 ILE 237 HA 0.09 -0.14 0.78 -0.75 4.18 4.15 1y9eE1 ILE 237 HB -0.05 0.13 -0.05 -0.04 1.89 1.88 1y9eE1 ILE 237 HG12 0.09 0.15 -0.37 -0.04 1.49 1.33 1y9eE1 ILE 237 HG13 0.01 -0.03 -0.29 -0.04 1.21 0.86 1y9eE1 ILE 237 HG23 -0.02 0.06 -0.29 -0.04 0.93 0.63 1y9eE1 ILE 237 HD13 0.15 -0.02 -0.28 -0.04 0.88 0.69 1y9eE1 GLN 238 H 0.04 -0.60 0.23 -0.55 8.47 7.60 1y9eE1 GLN 238 HA 0.01 0.11 0.54 -0.75 4.36 4.27 1y9eE1 GLN 238 HB2 0.05 0.23 0.00 -0.04 2.15 2.39 1y9eE1 GLN 238 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 1y9eE1 GLN 238 HG2 0.02 -0.24 -0.14 -0.04 2.40 2.00 1y9eE1 GLN 238 HG3 0.05 0.02 -0.02 -0.04 2.39 2.40 1y9eE1 GLN 238 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1y9eE1 GLN 238 HE22 0.01 -0.13 -0.34 -0.04 7.69 7.19 1y9eE1 TYR 239 H 0.13 0.04 0.16 -0.55 8.29 8.07 1y9eE1 TYR 239 HA -0.01 0.13 0.34 -0.75 4.56 4.26 1y9eE1 TYR 239 HB2 -0.01 -0.08 0.17 -0.04 3.06 3.10 1y9eE1 TYR 239 HB3 -0.00 -0.03 0.15 -0.04 2.98 3.06 1y9eE1 TYR 239 HD2 -0.00 -0.02 0.03 -0.04 7.15 7.11 1y9eE1 TYR 239 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.73 1y9eE1 GLY 240 H -0.45 0.94 0.38 -0.55 8.43 8.75 1y9eE1 GLY 240 HA2 -0.29 0.43 0.52 -0.51 4.01 4.16 1y9eE1 GLY 240 HA3 -0.26 -0.08 0.62 -0.51 4.01 3.77 1y9eE1 GLY 241 H -0.09 0.24 -0.06 -0.55 8.43 7.96 1y9eE1 GLY 241 HA2 -0.02 0.09 0.55 -0.51 4.01 4.12 1y9eE1 GLY 241 HA3 -0.02 0.05 0.34 -0.51 4.01 3.87 1y9eE1 SER 242 H -0.02 0.32 0.40 -0.55 8.46 8.62 1y9eE1 SER 242 HA -0.03 0.09 1.04 -0.75 4.49 4.84 1y9eE1 SER 242 HB2 -0.03 0.18 -0.13 -0.04 3.95 3.93 1y9eE1 SER 242 HB3 -0.04 -0.10 -0.10 -0.04 3.93 3.66 1y9eE1 VAL 243 H -0.01 0.59 0.41 -0.55 8.24 8.68 1y9eE1 VAL 243 HA -0.04 0.18 1.17 -0.75 4.13 4.68 1y9eE1 VAL 243 HB -0.00 -0.05 0.13 -0.04 2.12 2.16 1y9eE1 VAL 243 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 1y9eE1 VAL 243 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.63 1y9eE1 ALA 244 H -0.06 0.68 0.41 -0.55 8.40 8.88 1y9eE1 ALA 244 HA -0.04 0.23 1.12 -0.75 4.34 4.90 1y9eE1 ALA 244 HB3 -0.07 0.00 0.11 -0.04 1.41 1.41 1y9eE1 VAL 245 H -0.03 0.58 0.34 -0.55 8.24 8.59 1y9eE1 VAL 245 HA -0.04 0.12 0.41 -0.75 4.13 3.86 1y9eE1 VAL 245 HB -0.03 -0.07 0.13 -0.04 2.12 2.11 1y9eE1 VAL 245 HG13 -0.03 0.00 -0.04 -0.04 0.97 0.87 1y9eE1 VAL 245 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.88 1y9eE1 SER 246 H -0.03 -0.22 0.24 -0.55 8.46 7.90 1y9eE1 SER 246 HA -0.03 0.06 0.62 -0.75 4.49 4.38 1y9eE1 SER 246 HB2 -0.04 -0.10 0.04 -0.04 3.95 3.80 1y9eE1 SER 246 HB3 -0.05 -0.10 -0.17 -0.04 3.93 3.57 1y9eE1 GLY 247 H -0.05 0.35 0.14 -0.55 8.43 8.33 1y9eE1 GLY 247 HA2 -0.05 0.12 1.00 -0.51 4.01 4.57 1y9eE1 GLY 247 HA3 -0.07 0.28 0.50 -0.51 4.01 4.21 1y9eE1 LEU 248 H -0.06 0.06 0.09 -0.55 8.37 7.91 1y9eE1 LEU 248 HA -0.04 0.20 0.45 -0.75 4.35 4.21 1y9eE1 LEU 248 HB2 -0.02 0.01 0.19 -0.04 1.64 1.78 1y9eE1 LEU 248 HB3 -0.02 0.05 0.05 -0.04 1.64 1.67 1y9eE1 LEU 248 HG -0.02 -0.02 -0.12 -0.04 1.64 1.45 1y9eE1 LEU 248 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1y9eE1 LEU 248 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1y9eE1 THR 249 H -0.07 0.30 0.06 -0.55 8.28 8.02 1y9eE1 THR 249 HA -0.07 0.03 0.37 -0.75 4.39 3.97 1y9eE1 THR 249 HB -0.11 0.10 0.25 -0.04 4.32 4.52 1y9eE1 THR 249 HG23 -0.06 -0.02 0.20 -0.04 1.22 1.29 1y9eE1 GLY 250 H -0.02 0.03 0.38 -0.55 8.43 8.27 1y9eE1 GLY 250 HA2 -0.01 -0.04 0.55 -0.51 4.01 3.99 1y9eE1 GLY 250 HA3 -0.03 0.18 -0.40 -0.51 4.01 3.24 1y9eE1 GLY 251 H -0.02 0.38 0.28 -0.55 8.43 8.52 1y9eE1 GLY 251 HA2 -0.01 -0.03 0.40 -0.51 4.01 3.86 1y9eE1 GLY 251 HA3 -0.02 0.11 0.86 -0.51 4.01 4.45 1y9eE1 GLY 252 H -0.01 -0.02 0.25 -0.55 8.43 8.11 1y9eE1 GLY 252 HA2 -0.02 0.23 0.95 -0.51 4.01 4.66 1y9eE1 GLY 252 HA3 -0.01 0.03 0.29 -0.51 4.01 3.80 1y9eE1 GLU 253 H -0.01 -0.04 0.17 -0.55 8.60 8.17 1y9eE1 GLU 253 HA -0.01 0.11 0.62 -0.75 4.29 4.25 1y9eE1 GLU 253 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 1y9eE1 GLU 253 HB3 -0.01 0.06 0.02 -0.04 1.99 2.01 1y9eE1 GLU 253 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.26 1y9eE1 GLU 253 HG3 -0.00 0.02 0.06 -0.04 2.34 2.37 1y9eE1 VAL 254 H -0.01 0.24 0.02 -0.55 8.24 7.94 1y9eE1 VAL 254 HA -0.04 0.19 0.47 -0.75 4.13 4.00 1y9eE1 VAL 254 HB -0.01 0.02 0.08 -0.04 2.12 2.17 1y9eE1 VAL 254 HG13 0.01 -0.05 -0.17 -0.04 0.97 0.73 1y9eE1 VAL 254 HG23 -0.03 0.08 -0.36 -0.04 0.95 0.60 1y9eE1 PRO 255 HA 0.01 0.11 0.37 -0.51 4.44 4.42 1y9eE1 PRO 255 HB2 0.01 0.07 0.14 -0.04 2.28 2.46 1y9eE1 PRO 255 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1y9eE1 PRO 255 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.98 1y9eE1 PRO 255 HG3 -0.01 -0.02 -0.08 -0.04 2.03 1.88 1y9eE1 PRO 255 HD2 -0.05 0.14 -0.07 -0.04 3.68 3.66 1y9eE1 PRO 255 HD3 -0.05 0.15 -0.19 -0.04 3.65 3.52 1y9eE1 ALA 256 H 0.02 0.33 -0.62 -0.55 8.40 7.59 1y9eE1 ALA 256 HA 0.08 0.10 0.47 -0.75 4.34 4.24 1y9eE1 ALA 256 HB3 0.14 0.01 0.01 -0.04 1.41 1.52 1y9eE1 THR 257 H 0.14 0.26 0.20 -0.55 8.28 8.32 1y9eE1 THR 257 HA 0.04 0.25 0.71 -0.75 4.39 4.64 1y9eE1 THR 257 HB 0.12 -0.11 0.19 -0.04 4.32 4.48 1y9eE1 THR 257 HG23 0.12 0.04 -0.11 -0.04 1.22 1.23 1y9eE1 VAL 258 H -0.21 0.16 0.13 -0.55 8.24 7.78 1y9eE1 VAL 258 HA 0.09 0.12 0.28 -0.75 4.13 3.86 1y9eE1 VAL 258 HB -0.26 -0.02 0.16 -0.04 2.12 1.96 1y9eE1 VAL 258 HG13 -0.50 -0.01 -0.13 -0.04 0.97 0.30 1y9eE1 VAL 258 HG23 -0.11 0.02 0.03 -0.04 0.95 0.85 1y9eE1 TYR 259 H -0.05 0.09 -0.28 -0.55 8.29 7.50 1y9eE1 TYR 259 HA 0.06 0.04 0.20 -0.75 4.56 4.10 1y9eE1 TYR 259 HB2 0.02 0.19 0.02 -0.04 3.06 3.24 1y9eE1 TYR 259 HB3 0.02 0.04 -0.05 -0.04 2.98 2.95 1y9eE1 TYR 259 HD2 0.03 0.05 0.00 -0.04 7.15 7.20 1y9eE1 TYR 259 HE2 0.02 0.03 0.00 -0.04 6.85 6.86 1y9eE1 PRO 260 HA -0.04 0.09 0.40 -0.51 4.44 4.38 1y9eE1 PRO 260 HB2 -0.56 -0.02 -0.10 -0.04 2.28 1.56 1y9eE1 PRO 260 HB3 -0.17 0.23 0.14 -0.04 2.02 2.18 1y9eE1 PRO 260 HG2 -0.19 -0.01 -0.07 -0.04 2.03 1.72 1y9eE1 PRO 260 HG3 -0.04 0.16 0.00 -0.04 2.03 2.11 1y9eE1 PRO 260 HD2 0.08 0.13 -0.15 -0.04 3.68 3.69 1y9eE1 PRO 260 HD3 0.14 0.13 0.10 -0.04 3.65 3.98 1y9eE1 PHE 261 H 0.09 0.16 -0.49 -0.55 8.34 7.55 1y9eE1 PHE 261 HA -0.03 0.23 0.58 -0.75 4.62 4.65 1y9eE1 PHE 261 HB2 -0.05 0.02 0.19 -0.04 3.15 3.27 1y9eE1 PHE 261 HB3 -0.04 0.04 0.12 -0.04 3.06 3.14 1y9eE1 PHE 261 HD2 -0.04 0.09 0.03 -0.04 7.28 7.33 1y9eE1 PHE 261 HE2 -0.02 -0.05 -0.09 -0.04 7.38 7.18 1y9eE1 PHE 261 HZ -0.02 -0.05 -0.09 -0.04 7.32 7.12 1y9eE1 ILE 262 H 0.12 0.51 0.13 -0.55 8.25 8.46 1y9eE1 ILE 262 HA 0.06 0.11 0.27 -0.75 4.18 3.87 1y9eE1 ILE 262 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 1y9eE1 ILE 262 HG12 -0.05 0.20 -0.03 -0.04 1.49 1.57 1y9eE1 ILE 262 HG13 0.08 0.05 -0.11 -0.04 1.21 1.19 1y9eE1 ILE 262 HG23 0.02 -0.00 0.06 -0.04 0.93 0.96 1y9eE1 ILE 262 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 1y9eE1 LEU 263 H 0.08 0.50 -0.11 -0.55 8.37 8.29 1y9eE1 LEU 263 HA 0.11 0.16 0.87 -0.75 4.35 4.74 1y9eE1 LEU 263 HB2 0.12 0.09 -0.00 -0.04 1.64 1.81 1y9eE1 LEU 263 HB3 0.10 -0.03 0.13 -0.04 1.64 1.80 1y9eE1 LEU 263 HG 0.23 -0.04 -0.06 -0.04 1.64 1.72 1y9eE1 LEU 263 HD13 0.13 -0.02 -0.03 -0.04 0.93 0.96 1y9eE1 LEU 263 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 1y9eE1 ARG 264 H 0.02 -0.00 -0.14 -0.55 8.46 7.78 1y9eE1 ARG 264 HA 0.23 0.13 0.92 -0.75 4.34 4.87 1y9eE1 ARG 264 HB2 0.00 -0.06 -0.03 -0.04 1.90 1.76 1y9eE1 ARG 264 HB3 -0.05 0.04 -0.05 -0.04 1.80 1.70 1y9eE1 ARG 264 HG2 0.11 -0.06 0.01 -0.04 1.67 1.69 1y9eE1 ARG 264 HG3 0.12 0.07 -0.08 -0.04 1.67 1.75 1y9eE1 ARG 264 HD2 0.03 -0.09 -0.12 -0.04 3.22 3.00 1y9eE1 ARG 264 HD3 -0.00 0.13 -0.03 -0.04 3.22 3.28 1y9eE1 GLY 265 H -0.06 0.19 0.21 -0.55 8.43 8.22 1y9eE1 GLY 265 HA2 -0.07 0.14 0.44 -0.51 4.01 4.01 1y9eE1 GLY 265 HA3 -0.30 -0.05 0.16 -0.51 4.01 3.32 1y9eE1 VAL 266 H -0.15 0.27 0.21 -0.55 8.24 8.02 1y9eE1 VAL 266 HA -0.12 0.49 0.70 -0.75 4.13 4.45 1y9eE1 VAL 266 HB -0.13 0.02 -0.09 -0.04 2.12 1.88 1y9eE1 VAL 266 HG13 -0.19 0.09 -0.12 -0.04 0.97 0.72 1y9eE1 VAL 266 HG23 -0.42 -0.05 -0.29 -0.04 0.95 0.15 1y9eE1 SER 267 H -0.03 0.40 0.40 -0.55 8.46 8.68 1y9eE1 SER 267 HA 0.24 0.09 0.82 -0.75 4.49 4.89 1y9eE1 SER 267 HB2 0.05 -0.05 0.04 -0.04 3.95 3.94 1y9eE1 SER 267 HB3 0.03 0.13 -0.15 -0.04 3.93 3.90 1y9eE1 LEU 268 H 0.22 0.22 0.14 -0.55 8.37 8.41 1y9eE1 LEU 268 HA 0.07 0.20 0.92 -0.75 4.35 4.79 1y9eE1 LEU 268 HB2 0.34 0.02 -0.04 -0.04 1.64 1.91 1y9eE1 LEU 268 HB3 0.14 -0.02 0.14 -0.04 1.64 1.86 1y9eE1 LEU 268 HG 0.04 -0.02 -0.27 -0.04 1.64 1.35 1y9eE1 LEU 268 HD13 0.04 0.03 -0.10 -0.04 0.93 0.86 1y9eE1 LEU 268 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 1y9eE1 LEU 269 H 0.01 0.76 0.32 -0.55 8.37 8.91 1y9eE1 LEU 269 HA -0.01 0.15 0.83 -0.75 4.35 4.57 1y9eE1 LEU 269 HB2 -0.03 -0.09 0.08 -0.04 1.64 1.56 1y9eE1 LEU 269 HB3 -0.02 0.05 -0.05 -0.04 1.64 1.57 1y9eE1 LEU 269 HG -0.01 0.01 -0.14 -0.04 1.64 1.46 1y9eE1 LEU 269 HD13 -0.04 0.02 -0.26 -0.04 0.93 0.62 1y9eE1 LEU 269 HD23 -0.01 0.02 -0.26 -0.04 0.89 0.60 1y9eE1 GLY 270 H -0.01 0.22 0.14 -0.55 8.43 8.22 1y9eE1 GLY 270 HA2 -0.02 -0.07 0.80 -0.51 4.01 4.21 1y9eE1 GLY 270 HA3 -0.02 0.06 0.32 -0.51 4.01 3.87 1y9eE1 ILE 271 H -0.03 -0.17 0.22 -0.55 8.25 7.72 1y9eE1 ILE 271 HA -0.03 0.19 0.58 -0.75 4.18 4.16 1y9eE1 ILE 271 HB -0.05 -0.06 0.11 -0.04 1.89 1.86 1y9eE1 ILE 271 HG12 -0.05 -0.13 -0.15 -0.04 1.49 1.11 1y9eE1 ILE 271 HG13 -0.08 0.07 -0.15 -0.04 1.21 1.01 1y9eE1 ILE 271 HG23 -0.08 0.02 -0.18 -0.04 0.93 0.65 1y9eE1 ILE 271 HD13 -0.05 0.03 -0.37 -0.04 0.88 0.44 1y9eE1 ASP 272 H -0.01 0.33 0.09 -0.55 8.40 8.26 1y9eE1 ASP 272 HA -0.01 0.22 0.71 -0.75 4.63 4.80 1y9eE1 ASP 272 HB2 0.01 0.08 0.06 -0.04 2.71 2.82 1y9eE1 ASP 272 HB3 0.01 0.07 0.10 -0.04 2.70 2.84 1y9eE1 SER 273 H -0.00 0.17 0.03 -0.55 8.46 8.12 1y9eE1 SER 273 HA 0.10 0.25 0.84 -0.75 4.49 4.93 1y9eE1 SER 273 HB2 0.06 0.05 -0.01 -0.04 3.95 4.01 1y9eE1 SER 273 HB3 0.24 0.06 -0.07 -0.04 3.93 4.12 1y9eE1 VAL 274 H -0.09 0.08 -0.06 -0.55 8.24 7.62 1y9eE1 VAL 274 HA -0.38 0.05 0.33 -0.75 4.13 3.38 1y9eE1 VAL 274 HB -0.06 0.01 0.07 -0.04 2.12 2.10 1y9eE1 VAL 274 HG13 -0.47 -0.02 0.08 -0.04 0.97 0.52 1y9eE1 VAL 274 HG23 -0.06 0.00 0.07 -0.04 0.95 0.93 1y9eE1 TYR 275 H -0.05 0.04 -0.25 -0.55 8.29 7.48 1y9eE1 TYR 275 HA -0.33 0.21 0.75 -0.75 4.56 4.44 1y9eE1 TYR 275 HB2 -0.06 -0.04 0.01 -0.04 3.06 2.93 1y9eE1 TYR 275 HB3 -0.02 0.04 0.12 -0.04 2.98 3.08 1y9eE1 TYR 275 HD2 0.01 -0.00 -0.04 -0.04 7.15 7.07 1y9eE1 TYR 275 HE2 0.05 0.01 -0.06 -0.04 6.85 6.81 1y9eE1 CYS 276 H -0.17 0.14 -0.37 -0.55 8.50 7.55 1y9eE1 CYS 276 HA 0.06 0.07 0.51 -0.75 4.58 4.46 1y9eE1 CYS 276 HB2 0.06 0.07 0.17 -0.04 2.97 3.24 1y9eE1 CYS 276 HB3 0.01 0.04 0.12 -0.04 2.97 3.11 1y9eE1 PRO 277 HA 0.17 0.14 0.23 -0.51 4.44 4.47 1y9eE1 PRO 277 HB2 0.10 -0.13 -0.07 -0.04 2.28 2.15 1y9eE1 PRO 277 HB3 0.10 0.07 0.10 -0.04 2.02 2.25 1y9eE1 PRO 277 HG2 0.08 0.00 0.07 -0.04 2.03 2.14 1y9eE1 PRO 277 HG3 0.08 0.06 0.10 -0.04 2.03 2.22 1y9eE1 PRO 277 HD2 0.08 0.04 0.22 -0.04 3.68 3.98 1y9eE1 PRO 277 HD3 0.09 0.21 0.23 -0.04 3.65 4.14 1y9eE1 ASP 279 HA 0.09 -0.02 0.34 -0.75 4.63 4.29 1y9eE1 ASP 279 HB2 0.07 0.02 0.00 -0.04 2.71 2.75 1y9eE1 ASP 279 HB3 0.07 0.01 0.10 -0.04 2.70 2.83 1y9eE1 VAL 280 H 0.10 0.29 -0.41 -0.55 8.24 7.67 1y9eE1 VAL 280 HA 0.06 0.04 0.43 -0.75 4.13 3.91 1y9eE1 VAL 280 HB 0.10 0.11 0.07 -0.04 2.12 2.36 1y9eE1 VAL 280 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.93 1y9eE1 VAL 280 HG23 0.09 -0.00 -0.03 -0.04 0.95 0.96 1y9eE1 ARG 281 H 0.16 0.84 0.13 -0.55 8.46 9.04 1y9eE1 ARG 281 HA 0.40 0.00 0.28 -0.75 4.34 4.27 1y9eE1 ARG 281 HB2 0.20 0.17 0.00 -0.04 1.90 2.23 1y9eE1 ARG 281 HB3 0.24 -0.07 -0.10 -0.04 1.80 1.82 1y9eE1 ARG 281 HG2 0.43 -0.02 -0.22 -0.04 1.67 1.82 1y9eE1 ARG 281 HG3 0.08 -0.06 -0.04 -0.04 1.67 1.60 1y9eE1 ARG 281 HD2 0.23 0.02 -0.09 -0.04 3.22 3.34 1y9eE1 ARG 281 HD3 0.11 0.01 -0.06 -0.04 3.22 3.24 1y9eE1 ALA 282 H 0.20 0.18 -0.34 -0.55 8.40 7.89 1y9eE1 ALA 282 HA 0.30 0.05 0.39 -0.75 4.34 4.33 1y9eE1 ALA 282 HB3 0.12 0.04 0.02 -0.04 1.41 1.55 1y9eE1 ALA 283 H 0.08 0.41 -0.22 -0.55 8.40 8.12 1y9eE1 ALA 283 HA 0.03 0.01 0.33 -0.75 4.34 3.95 1y9eE1 ALA 283 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 1y9eE1 VAL 284 H -0.03 0.57 -0.29 -0.55 8.24 7.94 1y9eE1 VAL 284 HA -0.34 0.01 0.39 -0.75 4.13 3.44 1y9eE1 VAL 284 HB -0.27 0.15 0.07 -0.04 2.12 2.04 1y9eE1 VAL 284 HG13 -0.75 -0.01 -0.20 -0.04 0.97 -0.04 1y9eE1 VAL 284 HG23 -0.46 0.02 -0.06 -0.04 0.95 0.42 1y9eE1 TRP 285 H 0.25 0.51 0.00 -0.55 7.97 8.19 1y9eE1 TRP 285 HA -0.04 0.05 0.51 -0.75 4.62 4.39 1y9eE1 TRP 285 HB2 0.04 0.02 0.09 -0.04 3.23 3.33 1y9eE1 TRP 285 HB3 0.02 -0.01 0.01 -0.04 3.23 3.21 1y9eE1 TRP 285 HD1 0.11 0.09 -0.28 -0.04 7.22 7.09 1y9eE1 TRP 285 HE1 -0.25 -0.05 -0.11 -0.04 10.20 9.75 1y9eE1 TRP 285 HE3 -0.01 0.09 0.01 -0.04 7.59 7.64 1y9eE1 TRP 285 HZ2 -0.10 -0.10 -0.13 -0.04 7.44 7.07 1y9eE1 TRP 285 HZ3 0.12 0.03 -0.02 -0.04 7.13 7.22 1y9eE1 TRP 285 HH2 0.07 -0.02 0.01 -0.04 7.19 7.21 1y9eE1 GLU 286 H 0.11 0.29 -0.71 -0.55 8.60 7.75 1y9eE1 GLU 286 HA 0.12 0.02 0.31 -0.75 4.29 3.98 1y9eE1 GLU 286 HB2 0.08 0.08 0.08 -0.04 2.09 2.29 1y9eE1 GLU 286 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 1y9eE1 GLU 286 HG2 0.04 -0.06 -0.08 -0.04 2.34 2.20 1y9eE1 GLU 286 HG3 0.06 0.01 -0.02 -0.04 2.34 2.35 1y9eE1 ARG 287 H -0.05 0.39 -0.08 -0.55 8.46 8.17 1y9eE1 ARG 287 HA -0.01 -0.06 0.23 -0.75 4.34 3.75 1y9eE1 ARG 287 HB2 -0.16 0.12 0.12 -0.04 1.90 1.94 1y9eE1 ARG 287 HB3 -0.06 -0.10 0.08 -0.04 1.80 1.69 1y9eE1 ARG 287 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.55 1y9eE1 ARG 287 HG3 -0.13 0.29 0.11 -0.04 1.67 1.91 1y9eE1 ARG 287 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.15 1y9eE1 ARG 287 HD3 -0.12 0.00 -0.01 -0.04 3.22 3.05 1y9eE1 SER 289 HA 0.19 -0.08 0.24 -0.75 4.49 4.08 1y9eE1 SER 289 HB2 0.13 -0.10 -0.14 -0.04 3.95 3.80 1y9eE1 SER 289 HB3 0.17 0.08 0.07 -0.04 3.93 4.21 1y9eE1 SER 290 H 0.05 0.72 0.06 -0.55 8.46 8.74 1y9eE1 SER 290 HA 0.05 0.16 0.94 -0.75 4.49 4.89 1y9eE1 SER 290 HB2 0.03 -0.09 0.12 -0.04 3.95 3.97 1y9eE1 SER 290 HB3 0.04 0.03 -0.21 -0.04 3.93 3.75 1y9eE1 ASP 291 H 0.02 0.09 0.14 -0.55 8.40 8.11 1y9eE1 ASP 291 HA 0.02 0.09 0.45 -0.75 4.63 4.44 1y9eE1 ASP 291 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 1y9eE1 ASP 291 HB3 0.02 -0.05 0.14 -0.04 2.70 2.77 1y9eE1 LEU 292 H 0.00 0.36 -0.09 -0.55 8.37 8.10 1y9eE1 LEU 292 HA 0.02 0.32 1.29 -0.75 4.35 5.24 1y9eE1 LEU 292 HB2 -0.08 0.01 -0.05 -0.04 1.64 1.48 1y9eE1 LEU 292 HB3 -0.02 0.01 0.06 -0.04 1.64 1.65 1y9eE1 LEU 292 HG -0.03 -0.08 -0.07 -0.04 1.64 1.42 1y9eE1 LEU 292 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 1y9eE1 LEU 292 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1y9eE1 LYS 293 H 0.07 0.40 -0.24 -0.55 8.42 8.10 1y9eE1 LYS 293 HA 0.26 0.01 0.25 -0.75 4.32 4.09 1y9eE1 LYS 293 HB2 0.12 -0.03 -0.05 -0.04 1.87 1.87 1y9eE1 LYS 293 HB3 0.08 0.02 0.03 -0.04 1.79 1.87 1y9eE1 LYS 293 HG2 0.07 0.03 -0.32 -0.04 1.46 1.20 1y9eE1 LYS 293 HG3 0.23 -0.05 -0.10 -0.04 1.46 1.49 1y9eE1 LYS 293 HD2 0.11 0.13 -0.05 -0.04 1.69 1.83 1y9eE1 LYS 293 HD3 0.06 -0.07 -0.08 -0.04 1.68 1.54 1y9eE1 LYS 293 HE2 0.06 -0.07 -0.04 -0.04 2.99 2.89 1y9eE1 LYS 293 HE3 0.09 0.20 0.11 -0.04 2.99 3.34 1y9eE1 PRO 294 HA 0.03 0.11 0.17 -0.51 4.44 4.23 1y9eE1 PRO 294 HB2 -0.01 -0.22 0.06 -0.04 2.28 2.07 1y9eE1 PRO 294 HB3 0.02 0.23 0.19 -0.04 2.02 2.42 1y9eE1 PRO 294 HG2 -0.04 -0.16 0.09 -0.04 2.03 1.89 1y9eE1 PRO 294 HG3 0.07 0.08 0.14 -0.04 2.03 2.28 1y9eE1 PRO 294 HD2 0.01 0.00 0.05 -0.04 3.68 3.70 1y9eE1 PRO 294 HD3 0.24 0.20 0.20 -0.04 3.65 4.26 1y9eE1 ASP 295 H 0.01 0.20 0.18 -0.55 8.40 8.24 1y9eE1 ASP 295 HA -0.00 0.03 0.47 -0.75 4.63 4.38 1y9eE1 ASP 295 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 1y9eE1 ASP 295 HB3 -0.01 -0.03 -0.03 -0.04 2.70 2.58 1y9eE1 GLN 296 H -0.02 0.08 -0.34 -0.55 8.47 7.65 1y9eE1 GLN 296 HA -0.03 0.03 0.29 -0.75 4.36 3.90 1y9eE1 GLN 296 HB2 -0.04 -0.00 0.16 -0.04 2.15 2.22 1y9eE1 GLN 296 HB3 -0.05 -0.07 0.03 -0.04 2.02 1.90 1y9eE1 GLN 296 HG2 -0.06 0.21 0.13 -0.04 2.40 2.64 1y9eE1 GLN 296 HG3 -0.03 -0.06 0.03 -0.04 2.39 2.29 1y9eE1 GLN 296 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 1y9eE1 GLN 296 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.56 1y9eE1 LEU 297 H -0.05 0.16 -0.03 -0.55 8.37 7.90 1y9eE1 LEU 297 HA -0.12 0.05 0.30 -0.75 4.35 3.82 1y9eE1 LEU 297 HB2 -0.08 0.55 -0.33 -0.04 1.64 1.73 1y9eE1 LEU 297 HB3 -0.10 -0.05 0.07 -0.04 1.64 1.53 1y9eE1 LEU 297 HG -0.24 0.11 -0.09 -0.04 1.64 1.39 1y9eE1 LEU 297 HD13 -0.32 -0.03 -0.18 -0.04 0.93 0.36 1y9eE1 LEU 297 HD23 -0.52 -0.02 -0.05 -0.04 0.89 0.26 1y9eE1 LEU 298 H -0.06 0.46 0.29 -0.55 8.37 8.51 1y9eE1 LEU 298 HA -0.06 0.05 0.51 -0.75 4.35 4.09 1y9eE1 LEU 298 HB2 -0.03 0.11 0.14 -0.04 1.64 1.81 1y9eE1 LEU 298 HB3 -0.03 -0.04 0.12 -0.04 1.64 1.65 1y9eE1 LEU 298 HG -0.08 0.05 0.07 -0.04 1.64 1.64 1y9eE1 LEU 298 HD13 -0.03 0.01 0.05 -0.04 0.93 0.92 1y9eE1 LEU 298 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.74 1y9eE1 THR 299 H -0.03 0.16 -0.81 -0.55 8.28 7.05 1y9eE1 THR 299 HA 0.02 0.13 0.22 -0.75 4.39 4.01 1y9eE1 THR 299 HB 0.02 -0.00 0.05 -0.04 4.32 4.36 1y9eE1 THR 299 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 1y9eE1 ILE 300 H -0.00 0.24 -0.87 -0.55 8.25 7.07 1y9eE1 ILE 300 HA 0.16 0.15 0.79 -0.75 4.18 4.53 1y9eE1 ILE 300 HB 0.00 -0.04 -0.10 -0.04 1.89 1.71 1y9eE1 ILE 300 HG12 0.06 -0.03 -0.02 -0.04 1.49 1.47 1y9eE1 ILE 300 HG13 0.16 -0.06 0.13 -0.04 1.21 1.39 1y9eE1 ILE 300 HG23 -0.02 0.12 -0.06 -0.04 0.93 0.92 1y9eE1 ILE 300 HD13 0.03 0.01 -0.12 -0.04 0.88 0.76 1y9eE1 VAL 301 H 0.01 0.44 0.02 -0.55 8.24 8.16 1y9eE1 VAL 301 HA 0.02 0.12 0.67 -0.75 4.13 4.18 1y9eE1 VAL 301 HB -0.00 0.18 0.23 -0.04 2.12 2.48 1y9eE1 VAL 301 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.66 1y9eE1 VAL 301 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.89 1y9eE1 ASP 302 H 0.02 0.40 0.41 -0.55 8.40 8.68 1y9eE1 ASP 302 HA -0.00 0.13 0.76 -0.75 4.63 4.76 1y9eE1 ASP 302 HB2 -0.00 0.03 0.14 -0.04 2.71 2.84 1y9eE1 ASP 302 HB3 0.00 -0.06 0.05 -0.04 2.70 2.64 1y9eE1 ARG 303 H 0.02 0.25 0.15 -0.55 8.46 8.33 1y9eE1 ARG 303 HA 0.02 0.10 0.78 -0.75 4.34 4.48 1y9eE1 ARG 303 HB2 0.01 0.08 -0.02 -0.04 1.90 1.93 1y9eE1 ARG 303 HB3 0.01 -0.10 -0.44 -0.04 1.80 1.23 1y9eE1 ARG 303 HG2 0.02 -0.10 -0.14 -0.04 1.67 1.40 1y9eE1 ARG 303 HG3 0.02 0.15 -0.38 -0.04 1.67 1.42 1y9eE1 ARG 303 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.07 1y9eE1 ARG 303 HD3 0.01 0.03 -0.05 -0.04 3.22 3.16 1y9eE1 GLU 304 H 0.03 0.13 0.15 -0.55 8.60 8.36 1y9eE1 GLU 304 HA 0.06 0.34 1.02 -0.75 4.29 4.96 1y9eE1 GLU 304 HB2 0.05 -0.04 0.03 -0.04 2.09 2.10 1y9eE1 GLU 304 HB3 0.08 -0.01 -0.03 -0.04 1.99 1.99 1y9eE1 GLU 304 HG2 0.07 0.01 0.02 -0.04 2.34 2.40 1y9eE1 GLU 304 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 1y9eE1 VAL 305 H 0.05 0.32 0.37 -0.55 8.24 8.44 1y9eE1 VAL 305 HA 0.02 0.07 0.73 -0.75 4.13 4.19 1y9eE1 VAL 305 HB 0.03 0.06 -0.10 -0.04 2.12 2.07 1y9eE1 VAL 305 HG13 0.02 -0.04 -0.30 -0.04 0.97 0.61 1y9eE1 VAL 305 HG23 0.02 0.00 -0.30 -0.04 0.95 0.63 1y9eE1 SER 306 H 0.01 0.06 0.13 -0.55 8.46 8.12 1y9eE1 SER 306 HA -0.00 0.31 0.81 -0.75 4.49 4.85 1y9eE1 SER 306 HB2 0.00 0.00 0.15 -0.04 3.95 4.06 1y9eE1 SER 306 HB3 0.00 0.10 0.12 -0.04 3.93 4.12 1y9eE1 LEU 307 H 0.00 0.26 0.10 -0.55 8.37 8.19 1y9eE1 LEU 307 HA 0.02 0.10 0.13 -0.75 4.35 3.84 1y9eE1 LEU 307 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 1y9eE1 LEU 307 HB3 0.03 0.02 -0.25 -0.04 1.64 1.39 1y9eE1 LEU 307 HG 0.03 0.04 -0.22 -0.04 1.64 1.45 1y9eE1 LEU 307 HD13 0.06 0.05 -0.18 -0.04 0.93 0.81 1y9eE1 LEU 307 HD23 0.05 0.03 -0.22 -0.04 0.89 0.70 1y9eE1 GLU 308 H 0.01 0.04 -0.21 -0.55 8.60 7.89 1y9eE1 GLU 308 HA 0.02 0.11 0.50 -0.75 4.29 4.16 1y9eE1 GLU 308 HB2 0.01 -0.12 0.08 -0.04 2.09 2.02 1y9eE1 GLU 308 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 1y9eE1 GLU 308 HG2 0.01 -0.10 0.06 -0.04 2.34 2.28 1y9eE1 GLU 308 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 1y9eE1 GLU 309 H 0.01 0.02 -0.12 -0.55 8.60 7.97 1y9eE1 GLU 309 HA 0.01 0.09 0.46 -0.75 4.29 4.10 1y9eE1 GLU 309 HB2 0.01 0.00 0.04 -0.04 2.09 2.11 1y9eE1 GLU 309 HB3 0.01 0.02 0.14 -0.04 1.99 2.11 1y9eE1 GLU 309 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 1y9eE1 GLU 309 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1y9eE1 THR 310 H 0.02 0.42 -0.92 -0.55 8.28 7.25 1y9eE1 THR 310 HA 0.01 0.02 0.34 -0.75 4.39 4.01 1y9eE1 THR 310 HB 0.02 -0.08 -0.05 -0.04 4.32 4.17 1y9eE1 THR 310 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1y9eE1 PRO 311 HA -0.01 0.07 0.28 -0.51 4.44 4.27 1y9eE1 PRO 311 HB2 -0.00 -0.03 -0.01 -0.04 2.28 2.19 1y9eE1 PRO 311 HB3 -0.02 0.16 0.11 -0.04 2.02 2.23 1y9eE1 PRO 311 HG2 0.02 -0.00 0.12 -0.04 2.03 2.13 1y9eE1 PRO 311 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 1y9eE1 PRO 311 HD2 0.01 0.29 0.08 -0.04 3.68 4.02 1y9eE1 PRO 311 HD3 0.02 0.16 0.14 -0.04 3.65 3.93 1y9eE1 GLY 312 H 0.00 0.14 -0.42 -0.55 8.43 7.61 1y9eE1 GLY 312 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1y9eE1 GLY 312 HA3 0.00 0.08 0.30 -0.51 4.01 3.88 1y9eE1 ALA 313 H 0.00 0.50 -0.27 -0.55 8.40 8.09 1y9eE1 ALA 313 HA 0.00 -0.03 -0.06 -0.75 4.34 3.50 1y9eE1 ALA 313 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1y9eE1 LEU 314 H -0.01 0.64 -0.14 -0.55 8.37 8.32 1y9eE1 LEU 314 HA -0.02 -0.06 0.40 -0.75 4.35 3.91 1y9eE1 LEU 314 HB2 -0.01 0.17 0.12 -0.04 1.64 1.87 1y9eE1 LEU 314 HB3 -0.03 0.07 0.03 -0.04 1.64 1.67 1y9eE1 LEU 314 HG 0.00 -0.03 -0.10 -0.04 1.64 1.47 1y9eE1 LEU 314 HD13 -0.00 -0.00 -0.13 -0.04 0.93 0.76 1y9eE1 LEU 314 HD23 -0.01 0.00 -0.20 -0.04 0.89 0.64 1y9eE1 LYS 315 H -0.01 0.16 -0.17 -0.55 8.42 7.84 1y9eE1 LYS 315 HA -0.03 0.10 0.61 -0.75 4.32 4.24 1y9eE1 LYS 315 HB2 -0.02 -0.00 0.05 -0.04 1.87 1.85 1y9eE1 LYS 315 HB3 -0.02 0.29 0.18 -0.04 1.79 2.21 1y9eE1 LYS 315 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.39 1y9eE1 LYS 315 HG3 -0.01 -0.04 -0.17 -0.04 1.46 1.20 1y9eE1 LYS 315 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1y9eE1 LYS 315 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 1y9eE1 LYS 315 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 1y9eE1 LYS 315 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.89 1y9eE1 ASP 316 H -0.01 -0.12 -0.16 -0.55 8.40 7.56 1y9eE1 ASP 316 HA -0.00 0.07 0.58 -0.75 4.63 4.53 1y9eE1 ASP 316 HB2 0.00 -0.01 0.05 -0.04 2.71 2.72 1y9eE1 ASP 316 HB3 0.00 -0.06 -0.09 -0.04 2.70 2.52 1y9eE1 ILE 317 H 0.00 0.51 0.04 -0.55 8.25 8.25 1y9eE1 ILE 317 HA 0.05 -0.01 0.44 -0.75 4.18 3.91 1y9eE1 ILE 317 HB 0.02 -0.06 0.03 -0.04 1.89 1.83 1y9eE1 ILE 317 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.39 1y9eE1 ILE 317 HG13 -0.02 0.08 0.01 -0.04 1.21 1.24 1y9eE1 ILE 317 HG23 0.09 -0.03 -0.05 -0.04 0.93 0.90 1y9eE1 ILE 317 HD13 -0.07 0.02 -0.06 -0.04 0.88 0.73 1y9eE1 LEU 318 H 0.17 0.09 0.11 -0.55 8.37 8.19 1y9eE1 LEU 318 HA -0.03 -0.05 0.44 -0.75 4.35 3.96 1y9eE1 LEU 318 HB2 -0.07 0.43 -0.04 -0.04 1.64 1.92 1y9eE1 LEU 318 HB3 -0.06 0.01 -0.13 -0.04 1.64 1.41 1y9eE1 LEU 318 HG -0.17 0.17 -0.13 -0.04 1.64 1.48 1y9eE1 LEU 318 HD13 -0.09 0.02 -0.15 -0.04 0.93 0.67 1y9eE1 LEU 318 HD23 -0.58 -0.07 -0.04 -0.04 0.89 0.16 1y9eE1 GLN 319 H 0.00 1.01 -0.29 -0.55 8.47 8.64 1y9eE1 GLN 319 HA 0.02 0.02 0.56 -0.75 4.36 4.21 1y9eE1 GLN 319 HB2 0.00 0.30 0.28 -0.04 2.15 2.69 1y9eE1 GLN 319 HB3 0.01 -0.15 0.17 -0.04 2.02 2.00 1y9eE1 GLN 319 HG2 0.00 -0.09 0.07 -0.04 2.40 2.34 1y9eE1 GLN 319 HG3 -0.01 0.08 0.08 -0.04 2.39 2.50 1y9eE1 GLN 319 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.85 1y9eE1 GLN 319 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 1y9eE1 ASN 320 H 0.06 -0.08 -0.71 -0.55 8.53 7.25 1y9eE1 ASN 320 HA 0.07 -0.12 0.28 -0.75 4.76 4.24 1y9eE1 ASN 320 HB2 0.07 0.10 -0.41 -0.04 2.88 2.60 1y9eE1 ASN 320 HB3 0.03 0.11 -0.29 -0.04 2.79 2.60 1y9eE1 ASN 320 HD21 0.01 -0.06 0.05 -0.04 7.03 6.99 1y9eE1 ASN 320 HD22 0.02 0.08 0.19 -0.04 7.74 7.99 1y9eE1 ARG 321 H 0.02 0.24 -0.81 -0.55 8.46 7.36 1y9eE1 ARG 321 HA -0.00 0.08 0.63 -0.75 4.34 4.29 1y9eE1 ARG 321 HB2 -0.01 -0.08 0.12 -0.04 1.90 1.89 1y9eE1 ARG 321 HB3 0.00 0.06 0.07 -0.04 1.80 1.89 1y9eE1 ARG 321 HG2 0.00 0.15 -0.04 -0.04 1.67 1.75 1y9eE1 ARG 321 HG3 -0.00 -0.09 -0.09 -0.04 1.67 1.46 1y9eE1 ARG 321 HD2 0.00 0.01 0.02 -0.04 3.22 3.20 1y9eE1 ARG 321 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1y9eE1 ILE 322 H 0.01 0.04 -0.26 -0.55 8.25 7.49 1y9eE1 ILE 322 HA -0.02 0.11 0.57 -0.75 4.18 4.08 1y9eE1 ILE 322 HB 0.02 -0.09 -0.05 -0.04 1.89 1.73 1y9eE1 ILE 322 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 1y9eE1 ILE 322 HG13 0.01 -0.01 -0.34 -0.04 1.21 0.82 1y9eE1 ILE 322 HG23 0.01 -0.00 -0.47 -0.04 0.93 0.43 1y9eE1 ILE 322 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 1y9eE1 GLN 323 H -0.08 0.19 0.04 -0.55 8.47 8.08 1y9eE1 GLN 323 HA -0.09 0.17 0.77 -0.75 4.36 4.45 1y9eE1 GLN 323 HB2 -0.19 -0.02 0.01 -0.04 2.15 1.91 1y9eE1 GLN 323 HB3 -0.32 0.03 0.13 -0.04 2.02 1.82 1y9eE1 GLN 323 HG2 -0.80 0.04 -0.01 -0.04 2.40 1.59 1y9eE1 GLN 323 HG3 -0.27 -0.05 0.01 -0.04 2.39 2.03 1y9eE1 GLN 323 HE21 -0.42 -0.02 -0.02 -0.04 6.97 6.47 1y9eE1 GLN 323 HE22 -0.82 0.08 -0.04 -0.04 7.69 6.87 1y9eE1 GLY 324 H 0.02 0.44 0.11 -0.55 8.43 8.46 1y9eE1 GLY 324 HA2 0.11 0.04 0.30 -0.51 4.01 3.95 1y9eE1 GLY 324 HA3 0.09 0.26 0.73 -0.51 4.01 4.58 1y9eE1 ARG 325 H 0.03 0.35 0.35 -0.55 8.46 8.64 1y9eE1 ARG 325 HA 0.04 0.20 1.33 -0.75 4.34 5.15 1y9eE1 ARG 325 HB2 0.04 0.10 -0.13 -0.04 1.90 1.86 1y9eE1 ARG 325 HB3 0.03 -0.07 -0.15 -0.04 1.80 1.58 1y9eE1 ARG 325 HG2 0.05 -0.05 0.15 -0.04 1.67 1.78 1y9eE1 ARG 325 HG3 0.05 0.02 -0.05 -0.04 1.67 1.66 1y9eE1 ARG 325 HD2 0.07 0.35 -0.19 -0.04 3.22 3.41 1y9eE1 ARG 325 HD3 0.05 -0.08 -0.23 -0.04 3.22 2.92 1y9eE1 VAL 326 H 0.04 0.20 0.17 -0.55 8.24 8.10 1y9eE1 VAL 326 HA 0.03 0.23 1.31 -0.75 4.13 4.95 1y9eE1 VAL 326 HB 0.03 -0.05 0.13 -0.04 2.12 2.18 1y9eE1 VAL 326 HG13 0.03 0.04 -0.21 -0.04 0.97 0.79 1y9eE1 VAL 326 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.82 1y9eE1 ILE 327 H 0.04 0.40 0.29 -0.55 8.25 8.43 1y9eE1 ILE 327 HA 0.07 -0.00 0.89 -0.75 4.18 4.38 1y9eE1 ILE 327 HB 0.07 0.01 0.08 -0.04 1.89 2.01 1y9eE1 ILE 327 HG12 0.03 0.04 0.02 -0.04 1.49 1.53 1y9eE1 ILE 327 HG13 0.08 -0.10 0.05 -0.04 1.21 1.20 1y9eE1 ILE 327 HG23 0.01 0.04 -0.13 -0.04 0.93 0.81 1y9eE1 ILE 327 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.79 1y9eE1 VAL 328 H 0.14 0.05 0.20 -0.55 8.24 8.08 1y9eE1 VAL 328 HA 0.06 0.17 0.65 -0.75 4.13 4.26 1y9eE1 VAL 328 HB 0.07 -0.11 -0.11 -0.04 2.12 1.92 1y9eE1 VAL 328 HG13 0.02 0.05 -0.48 -0.04 0.97 0.52 1y9eE1 VAL 328 HG23 0.05 -0.02 -0.26 -0.04 0.95 0.68 1y9eE1 LYS 329 H 0.02 0.54 0.25 -0.55 8.42 8.68 1y9eE1 LYS 329 HA -0.37 0.16 0.95 -0.75 4.32 4.31 1y9eE1 LYS 329 HB2 0.04 -0.05 0.04 -0.04 1.87 1.86 1y9eE1 LYS 329 HB3 -0.05 -0.03 0.16 -0.04 1.79 1.84 1y9eE1 LYS 329 HG2 -0.23 0.07 -0.11 -0.04 1.46 1.14 1y9eE1 LYS 329 HG3 -0.77 0.07 0.08 -0.04 1.46 0.81 1y9eE1 LYS 329 HD2 0.05 -0.03 0.01 -0.04 1.69 1.67 1y9eE1 LYS 329 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.56 1y9eE1 LYS 329 HE2 -0.16 0.02 0.01 -0.04 2.99 2.82 1y9eE1 LYS 329 HE3 0.07 -0.02 0.00 -0.04 2.99 2.99 1y9eE1 LEU 330 H -0.30 0.54 0.04 -0.55 8.37 8.11 1y9eE1 LEU 330 HA -0.08 0.04 0.59 -0.75 4.35 4.15 1y9eE1 LEU 330 HB2 -0.12 0.07 -0.16 -0.04 1.64 1.40 1y9eE1 LEU 330 HB3 -0.08 -0.06 0.07 -0.04 1.64 1.53 1y9eE1 LEU 330 HG -0.04 -0.10 -0.42 -0.04 1.64 1.04 1y9eE1 LEU 330 HD13 -0.01 0.03 -0.19 -0.04 0.93 0.71 1y9eE1 LEU 330 HD23 0.01 0.05 -0.43 -0.04 0.89 0.47