============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 9 1.000 12.808 -12.658 41.184 -99.200 -91.000 HIS 24 0.900 9.838 3.940 36.956 -99.200 -91.000 PHE 36 1.000 16.125 -9.917 37.979 -99.200 -91.000 PHE 38 1.000 23.415 -10.567 42.178 -99.200 -91.000 TRP 64 1.040 20.018 -2.442 41.482 -99.200 -91.000 TRP6 64 1.020 20.751 -2.721 43.716 -99.200 -91.000 PHE 79 1.000 29.757 14.060 53.138 -99.200 -91.000 HIS 88 0.900 19.816 15.746 52.754 -99.200 -91.000 HIS 90 0.900 16.395 11.797 51.782 -99.200 -91.000 TYR 119 0.840 17.051 15.093 68.491 -99.200 -91.000 PHE 129 1.000 23.677 8.812 58.993 -99.200 -91.000 HIS 137 0.900 18.243 14.122 56.293 -99.200 -91.000 PHE 138 1.000 23.488 19.754 60.075 -99.200 -91.000 PHE 140 1.000 31.172 21.609 58.118 -99.200 -91.000 TYR 148 0.840 33.329 5.346 51.271 -99.200 -91.000 PHE 153 1.000 17.698 7.121 51.016 -99.200 -91.000 PHE 162 1.000 20.330 18.056 47.495 -99.200 -91.000 PHE 168 1.000 17.757 31.460 49.895 -99.200 -91.000 PHE 197 1.000 22.051 28.229 46.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2et1A1 THR 1 HA 0.00 -0.04 0.20 -0.75 4.39 3.80 2et1A1 THR 1 HB 0.00 0.05 0.15 -0.04 4.32 4.48 2et1A1 THR 1 HG23 0.00 -0.04 0.07 -0.04 1.22 1.21 2et1A1 ASP 2 H 0.00 0.13 0.16 -0.55 8.40 8.15 2et1A1 ASP 2 HA -0.01 -0.02 0.37 -0.75 4.63 4.22 2et1A1 ASP 2 HB2 -0.01 0.06 0.08 -0.04 2.71 2.80 2et1A1 ASP 2 HB3 -0.01 0.11 -0.05 -0.04 2.70 2.71 2et1A1 PRO 3 HA -0.01 0.02 0.53 -0.51 4.44 4.47 2et1A1 PRO 3 HB2 -0.02 0.01 0.02 -0.04 2.28 2.26 2et1A1 PRO 3 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 2et1A1 PRO 3 HG2 -0.02 -0.03 0.06 -0.04 2.03 2.01 2et1A1 PRO 3 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2et1A1 PRO 3 HD2 -0.01 -0.03 0.19 -0.04 3.68 3.79 2et1A1 PRO 3 HD3 -0.01 0.15 0.19 -0.04 3.65 3.93 2et1A1 ASP 4 H -0.02 0.01 0.16 -0.55 8.40 8.01 2et1A1 ASP 4 HA -0.02 0.16 0.53 -0.75 4.63 4.54 2et1A1 ASP 4 HB2 -0.02 -0.11 0.10 -0.04 2.71 2.64 2et1A1 ASP 4 HB3 -0.02 0.13 0.03 -0.04 2.70 2.79 2et1A1 PRO 5 HA -0.03 0.02 0.55 -0.51 4.44 4.47 2et1A1 PRO 5 HB2 -0.05 0.07 0.04 -0.04 2.28 2.29 2et1A1 PRO 5 HB3 -0.04 0.12 0.04 -0.04 2.02 2.10 2et1A1 PRO 5 HG2 -0.05 -0.06 0.06 -0.04 2.03 1.94 2et1A1 PRO 5 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 2et1A1 PRO 5 HD2 -0.03 -0.02 0.23 -0.04 3.68 3.82 2et1A1 PRO 5 HD3 -0.03 0.27 0.24 -0.04 3.65 4.09 2et1A1 LEU 6 H -0.03 0.11 0.14 -0.55 8.37 8.03 2et1A1 LEU 6 HA -0.03 0.20 0.79 -0.75 4.35 4.55 2et1A1 LEU 6 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 2et1A1 LEU 6 HB3 -0.02 -0.04 0.15 -0.04 1.64 1.69 2et1A1 LEU 6 HG -0.02 0.13 -0.25 -0.04 1.64 1.45 2et1A1 LEU 6 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2et1A1 LEU 6 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 2et1A1 GLN 7 H -0.06 0.30 -0.00 -0.55 8.47 8.17 2et1A1 GLN 7 HA -0.07 0.09 0.39 -0.75 4.36 4.01 2et1A1 GLN 7 HB2 -0.06 -0.12 0.16 -0.04 2.15 2.09 2et1A1 GLN 7 HB3 -0.04 0.13 -0.05 -0.04 2.02 2.02 2et1A1 GLN 7 HG2 -0.05 0.01 -0.39 -0.04 2.40 1.92 2et1A1 GLN 7 HG3 -0.02 0.05 -0.05 -0.04 2.39 2.33 2et1A1 GLN 7 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.85 2et1A1 GLN 7 HE22 -0.03 0.09 -0.26 -0.04 7.69 7.45 2et1A1 ASP 8 H -0.19 0.09 0.12 -0.55 8.40 7.88 2et1A1 ASP 8 HA -0.36 0.11 0.34 -0.75 4.63 3.98 2et1A1 ASP 8 HB2 -0.66 -0.06 0.14 -0.04 2.71 2.09 2et1A1 ASP 8 HB3 -1.58 0.03 -0.01 -0.04 2.70 1.11 2et1A1 PHE 9 H -0.13 0.11 -0.01 -0.55 8.34 7.76 2et1A1 PHE 9 HA -0.01 0.30 0.82 -0.75 4.62 4.98 2et1A1 PHE 9 HB2 -0.08 -0.06 -0.06 -0.04 3.15 2.91 2et1A1 PHE 9 HB3 -0.08 0.01 0.00 -0.04 3.06 2.95 2et1A1 PHE 9 HD2 0.13 0.05 -0.05 -0.04 7.28 7.37 2et1A1 PHE 9 HE2 0.07 0.01 -0.04 -0.04 7.38 7.38 2et1A1 PHE 9 HZ 0.06 -0.00 -0.03 -0.04 7.32 7.30 2et1A1 CYS 10 H 0.04 0.28 -0.09 -0.55 8.50 8.19 2et1A1 CYS 10 HA -0.03 0.05 0.50 -0.75 4.58 4.35 2et1A1 CYS 10 HB2 -0.01 -0.03 -0.45 -0.04 2.97 2.45 2et1A1 CYS 10 HB3 -0.01 0.07 0.01 -0.04 2.97 3.00 2et1A1 VAL 11 H -0.18 0.09 0.00 -0.55 8.24 7.59 2et1A1 VAL 11 HA -0.08 0.18 0.34 -0.75 4.13 3.81 2et1A1 VAL 11 HB -0.20 -0.05 0.03 -0.04 2.12 1.87 2et1A1 VAL 11 HG13 -0.04 0.04 -0.18 -0.04 0.97 0.75 2et1A1 VAL 11 HG23 -0.64 -0.00 -0.00 -0.04 0.95 0.26 2et1A1 ALA 12 H -0.04 0.43 0.26 -0.55 8.40 8.51 2et1A1 ALA 12 HA -0.01 0.25 0.39 -0.75 4.34 4.21 2et1A1 ALA 12 HB3 -0.15 -0.02 0.09 -0.04 1.41 1.29 2et1A1 ASP 13 H 0.00 0.72 0.17 -0.55 8.40 8.75 2et1A1 ASP 13 HA -0.02 0.04 0.73 -0.75 4.63 4.63 2et1A1 ASP 13 HB2 -0.01 0.01 -0.31 -0.04 2.71 2.36 2et1A1 ASP 13 HB3 0.02 0.04 -0.09 -0.04 2.70 2.62 2et1A1 LEU 14 H -0.03 0.18 0.02 -0.55 8.37 7.99 2et1A1 LEU 14 HA -0.04 0.23 0.58 -0.75 4.35 4.37 2et1A1 LEU 14 HB2 -0.03 -0.01 0.04 -0.04 1.64 1.59 2et1A1 LEU 14 HB3 -0.04 0.01 0.13 -0.04 1.64 1.69 2et1A1 LEU 14 HG -0.13 -0.01 -0.26 -0.04 1.64 1.20 2et1A1 LEU 14 HD13 -0.05 0.04 0.02 -0.04 0.93 0.90 2et1A1 LEU 14 HD23 -0.38 0.01 -0.14 -0.04 0.89 0.34 2et1A1 ASP 15 H 0.00 0.01 -0.24 -0.55 8.40 7.62 2et1A1 ASP 15 HA 0.01 0.07 0.48 -0.75 4.63 4.43 2et1A1 ASP 15 HB2 0.01 0.03 0.08 -0.04 2.71 2.78 2et1A1 ASP 15 HB3 0.01 -0.00 0.01 -0.04 2.70 2.67 2et1A1 GLY 16 H 0.01 0.11 0.19 -0.55 8.43 8.20 2et1A1 GLY 16 HA2 0.02 0.14 0.32 -0.51 4.01 3.99 2et1A1 GLY 16 HA3 0.02 0.00 0.35 -0.51 4.01 3.87 2et1A1 LYS 17 H 0.01 -0.05 -0.38 -0.55 8.42 7.45 2et1A1 LYS 17 HA 0.01 0.25 0.78 -0.75 4.32 4.61 2et1A1 LYS 17 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.76 2et1A1 LYS 17 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2et1A1 LYS 17 HG2 0.01 -0.08 -0.09 -0.04 1.46 1.26 2et1A1 LYS 17 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 2et1A1 LYS 17 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2et1A1 LYS 17 HD3 0.01 0.20 -0.28 -0.04 1.68 1.57 2et1A1 LYS 17 HE2 0.01 -0.05 -0.11 -0.04 2.99 2.80 2et1A1 LYS 17 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 2et1A1 ALA 18 H 0.02 0.43 -0.30 -0.55 8.40 8.00 2et1A1 ALA 18 HA 0.01 -0.06 0.45 -0.75 4.34 3.99 2et1A1 ALA 18 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 2et1A1 VAL 19 H 0.01 0.00 0.14 -0.55 8.24 7.84 2et1A1 VAL 19 HA 0.01 0.06 0.46 -0.75 4.13 3.90 2et1A1 VAL 19 HB 0.00 -0.00 0.12 -0.04 2.12 2.20 2et1A1 VAL 19 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.90 2et1A1 VAL 19 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.88 2et1A1 SER 20 H 0.00 0.11 0.16 -0.55 8.46 8.18 2et1A1 SER 20 HA -0.01 0.17 0.77 -0.75 4.49 4.67 2et1A1 SER 20 HB2 0.00 0.08 0.02 -0.04 3.95 4.02 2et1A1 SER 20 HB3 -0.01 -0.07 0.11 -0.04 3.93 3.92 2et1A1 VAL 21 H -0.05 0.33 0.05 -0.55 8.24 8.01 2et1A1 VAL 21 HA -0.03 0.12 0.61 -0.75 4.13 4.08 2et1A1 VAL 21 HB -0.03 -0.01 -0.00 -0.04 2.12 2.04 2et1A1 VAL 21 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.65 2et1A1 VAL 21 HG23 -0.02 0.02 -0.46 -0.04 0.95 0.45 2et1A1 ASN 22 H -0.04 0.10 0.05 -0.55 8.53 8.10 2et1A1 ASN 22 HA -0.06 0.03 0.53 -0.75 4.76 4.50 2et1A1 ASN 22 HB2 -0.03 -0.01 0.13 -0.04 2.88 2.93 2et1A1 ASN 22 HB3 -0.03 0.00 0.11 -0.04 2.79 2.84 2et1A1 ASN 22 HD21 -0.02 0.04 -0.00 -0.04 7.03 7.00 2et1A1 ASN 22 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 2et1A1 GLY 23 H -0.12 0.09 0.20 -0.55 8.43 8.05 2et1A1 GLY 23 HA2 -0.16 -0.05 0.34 -0.51 4.01 3.63 2et1A1 GLY 23 HA3 -0.07 0.07 0.72 -0.51 4.01 4.22 2et1A1 HIS 24 H 0.01 0.26 0.14 -0.55 8.41 8.28 2et1A1 HIS 24 HA -0.00 0.12 0.66 -0.75 4.63 4.65 2et1A1 HIS 24 HB2 -0.01 -0.08 0.02 -0.04 3.26 3.15 2et1A1 HIS 24 HB3 -0.00 0.14 0.06 -0.04 3.20 3.35 2et1A1 HIS 24 HD2 -0.00 -0.11 -0.18 -0.04 6.97 6.63 2et1A1 HIS 24 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2et1A1 THR 25 H 0.07 0.19 0.09 -0.55 8.28 8.09 2et1A1 THR 25 HA 0.02 0.08 0.58 -0.75 4.39 4.32 2et1A1 THR 25 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 2et1A1 THR 25 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 2et1A1 CYS 26 H 0.00 0.12 0.11 -0.55 8.50 8.18 2et1A1 CYS 26 HA -0.01 0.28 0.86 -0.75 4.58 4.96 2et1A1 CYS 26 HB2 -0.02 -0.06 -0.07 -0.04 2.97 2.78 2et1A1 CYS 26 HB3 -0.03 -0.01 -0.18 -0.04 2.97 2.70 2et1A1 LYS 27 H -0.04 0.65 0.04 -0.55 8.42 8.52 2et1A1 LYS 27 HA -0.02 0.04 0.53 -0.75 4.32 4.12 2et1A1 LYS 27 HB2 -0.08 -0.06 -0.08 -0.04 1.87 1.61 2et1A1 LYS 27 HB3 -0.04 0.04 -0.08 -0.04 1.79 1.66 2et1A1 LYS 27 HG2 -0.04 0.14 -0.24 -0.04 1.46 1.28 2et1A1 LYS 27 HG3 -0.03 0.01 -0.08 -0.04 1.46 1.32 2et1A1 LYS 27 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2et1A1 LYS 27 HD3 -0.01 -0.08 0.04 -0.04 1.68 1.59 2et1A1 LYS 27 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.99 2et1A1 LYS 27 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2et1A1 PRO 28 HA -0.02 0.08 0.56 -0.51 4.44 4.55 2et1A1 PRO 28 HB2 -0.01 -0.10 0.03 -0.04 2.28 2.16 2et1A1 PRO 28 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2et1A1 PRO 28 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2et1A1 PRO 28 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 2et1A1 PRO 28 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 2et1A1 PRO 28 HD3 -0.01 0.22 0.22 -0.04 3.65 4.03 2et1A1 MET 29 H -0.02 0.18 0.16 -0.55 8.47 8.25 2et1A1 MET 29 HA -0.08 0.12 0.39 -0.75 4.52 4.19 2et1A1 MET 29 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 2et1A1 MET 29 HB3 0.02 0.02 0.03 -0.04 2.03 2.06 2et1A1 MET 29 HG2 0.01 0.03 0.09 -0.04 2.63 2.72 2et1A1 MET 29 HG3 0.07 0.01 0.04 -0.04 2.56 2.64 2et1A1 MET 29 HE3 -0.12 -0.01 0.02 -0.04 2.10 1.95 2et1A1 SER 30 H -0.00 0.06 -0.26 -0.55 8.46 7.72 2et1A1 SER 30 HA 0.01 0.07 0.42 -0.75 4.49 4.24 2et1A1 SER 30 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 2et1A1 SER 30 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 2et1A1 GLU 31 H -0.02 0.51 -0.56 -0.55 8.60 7.98 2et1A1 GLU 31 HA 0.00 0.15 0.71 -0.75 4.29 4.39 2et1A1 GLU 31 HB2 -0.02 0.12 0.02 -0.04 2.09 2.17 2et1A1 GLU 31 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.05 2et1A1 GLU 31 HG2 0.00 0.03 -0.09 -0.04 2.34 2.24 2et1A1 GLU 31 HG3 -0.00 -0.12 -0.15 -0.04 2.34 2.02 2et1A1 ALA 32 H -0.02 0.41 -0.23 -0.55 8.40 8.02 2et1A1 ALA 32 HA -0.02 0.13 0.47 -0.75 4.34 4.16 2et1A1 ALA 32 HB3 -0.26 0.01 0.05 -0.04 1.41 1.17 2et1A1 GLY 33 H 0.06 0.10 -0.06 -0.55 8.43 7.98 2et1A1 GLY 33 HA2 0.07 0.05 0.29 -0.51 4.01 3.91 2et1A1 GLY 33 HA3 0.09 0.04 0.48 -0.51 4.01 4.10 2et1A1 ASP 34 H 0.07 0.12 0.18 -0.55 8.40 8.22 2et1A1 ASP 34 HA 0.01 0.20 0.50 -0.75 4.63 4.59 2et1A1 ASP 34 HB2 0.01 0.00 0.03 -0.04 2.71 2.72 2et1A1 ASP 34 HB3 -0.00 0.03 0.06 -0.04 2.70 2.75 2et1A1 ASP 35 H 0.11 0.16 -0.02 -0.55 8.40 8.09 2et1A1 ASP 35 HA 0.18 0.24 0.66 -0.75 4.63 4.95 2et1A1 ASP 35 HB2 0.09 0.03 0.10 -0.04 2.71 2.89 2et1A1 ASP 35 HB3 0.05 -0.06 0.01 -0.04 2.70 2.66 2et1A1 PHE 36 H -0.09 0.19 -0.22 -0.55 8.34 7.67 2et1A1 PHE 36 HA 0.15 0.12 0.25 -0.75 4.62 4.39 2et1A1 PHE 36 HB2 0.03 -0.06 0.08 -0.04 3.15 3.16 2et1A1 PHE 36 HB3 0.02 0.09 0.06 -0.04 3.06 3.20 2et1A1 PHE 36 HD2 -0.08 0.08 -0.22 -0.04 7.28 7.02 2et1A1 PHE 36 HE2 -0.32 0.09 -0.05 -0.04 7.38 7.06 2et1A1 PHE 36 HZ -1.17 -0.02 -0.05 -0.04 7.32 6.04 2et1A1 LEU 37 H -0.62 0.09 -0.27 -0.55 8.37 7.02 2et1A1 LEU 37 HA -0.12 0.15 0.58 -0.75 4.35 4.20 2et1A1 LEU 37 HB2 -0.91 0.00 0.00 -0.04 1.64 0.69 2et1A1 LEU 37 HB3 -0.53 0.02 0.13 -0.04 1.64 1.22 2et1A1 LEU 37 HG -1.10 -0.10 -0.05 -0.04 1.64 0.35 2et1A1 LEU 37 HD13 -0.32 0.00 -0.01 -0.04 0.93 0.56 2et1A1 LEU 37 HD23 0.03 0.03 -0.03 -0.04 0.89 0.87 2et1A1 PHE 38 H 0.27 0.41 -0.41 -0.55 8.34 8.06 2et1A1 PHE 38 HA 0.25 0.15 0.84 -0.75 4.62 5.10 2et1A1 PHE 38 HB2 0.00 0.06 0.00 -0.04 3.15 3.18 2et1A1 PHE 38 HB3 -0.01 -0.02 0.00 -0.04 3.06 2.99 2et1A1 PHE 38 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.17 2et1A1 PHE 38 HE2 -0.06 0.03 -0.03 -0.04 7.38 7.28 2et1A1 PHE 38 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.19 2et1A1 SER 39 H -0.12 0.27 0.19 -0.55 8.46 8.26 2et1A1 SER 39 HA -0.25 0.14 0.54 -0.75 4.49 4.17 2et1A1 SER 39 HB2 -1.63 0.17 -0.08 -0.04 3.95 2.37 2et1A1 SER 39 HB3 -1.20 0.00 -0.01 -0.04 3.93 2.68 2et1A1 SER 40 H -0.17 0.20 0.15 -0.55 8.46 8.09 2et1A1 SER 40 HA -0.11 0.25 0.84 -0.75 4.49 4.71 2et1A1 SER 40 HB2 -0.06 0.01 0.17 -0.04 3.95 4.03 2et1A1 SER 40 HB3 -0.07 0.04 -0.01 -0.04 3.93 3.85 2et1A1 LYS 41 H -0.22 0.13 0.02 -0.55 8.42 7.79 2et1A1 LYS 41 HA -0.08 0.10 0.25 -0.75 4.32 3.84 2et1A1 LYS 41 HB2 -0.16 0.02 0.08 -0.04 1.87 1.78 2et1A1 LYS 41 HB3 -0.06 0.07 0.07 -0.04 1.79 1.82 2et1A1 LYS 41 HG2 -0.06 0.01 0.07 -0.04 1.46 1.43 2et1A1 LYS 41 HG3 -0.13 -0.13 0.11 -0.04 1.46 1.27 2et1A1 LYS 41 HD2 -0.09 0.10 0.10 -0.04 1.69 1.76 2et1A1 LYS 41 HD3 -0.03 0.01 0.09 -0.04 1.68 1.70 2et1A1 LYS 41 HE2 -0.03 -0.06 0.07 -0.04 2.99 2.93 2et1A1 LYS 41 HE3 -0.05 -0.05 0.11 -0.04 2.99 2.96 2et1A1 LEU 42 H -0.11 0.06 -0.41 -0.55 8.37 7.36 2et1A1 LEU 42 HA -0.03 0.24 0.70 -0.75 4.35 4.50 2et1A1 LEU 42 HB2 -0.03 0.01 -0.09 -0.04 1.64 1.49 2et1A1 LEU 42 HB3 0.02 0.02 0.04 -0.04 1.64 1.68 2et1A1 LEU 42 HG -0.06 -0.08 -0.18 -0.04 1.64 1.28 2et1A1 LEU 42 HD13 0.06 0.02 -0.24 -0.04 0.93 0.73 2et1A1 LEU 42 HD23 0.02 0.02 -0.30 -0.04 0.89 0.59 2et1A1 THR 43 H -0.06 0.39 -0.32 -0.55 8.28 7.74 2et1A1 THR 43 HA -0.04 0.06 0.35 -0.75 4.39 4.00 2et1A1 THR 43 HB -0.04 -0.04 0.04 -0.04 4.32 4.24 2et1A1 THR 43 HG23 -0.04 -0.02 0.05 -0.04 1.22 1.16 2et1A1 LYS 44 H -0.06 0.17 -0.31 -0.55 8.42 7.66 2et1A1 LYS 44 HA -0.08 0.14 0.84 -0.75 4.32 4.46 2et1A1 LYS 44 HB2 -0.05 0.03 -0.06 -0.04 1.87 1.75 2et1A1 LYS 44 HB3 -0.05 0.03 -0.02 -0.04 1.79 1.71 2et1A1 LYS 44 HG2 -0.04 0.03 -0.16 -0.04 1.46 1.25 2et1A1 LYS 44 HG3 -0.05 -0.07 -0.16 -0.04 1.46 1.15 2et1A1 LYS 44 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.58 2et1A1 LYS 44 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.57 2et1A1 LYS 44 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.87 2et1A1 LYS 44 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2et1A1 ALA 45 H -0.10 0.09 0.09 -0.55 8.40 7.94 2et1A1 ALA 45 HA -0.13 0.03 0.41 -0.75 4.34 3.90 2et1A1 ALA 45 HB3 -0.10 0.01 0.05 -0.04 1.41 1.32 2et1A1 GLY 46 H -0.05 0.06 0.08 -0.55 8.43 7.98 2et1A1 GLY 46 HA2 -0.03 0.13 0.52 -0.51 4.01 4.11 2et1A1 GLY 46 HA3 -0.03 0.02 0.18 -0.51 4.01 3.67 2et1A1 ASN 47 H -0.02 0.16 0.05 -0.55 8.53 8.17 2et1A1 ASN 47 HA -0.02 0.07 0.51 -0.75 4.76 4.57 2et1A1 ASN 47 HB2 -0.02 0.04 0.07 -0.04 2.88 2.93 2et1A1 ASN 47 HB3 -0.02 0.04 0.14 -0.04 2.79 2.90 2et1A1 ASN 47 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 2et1A1 ASN 47 HD22 -0.02 0.01 0.00 -0.04 7.74 7.70 2et1A1 THR 48 H -0.02 0.20 0.05 -0.55 8.28 7.97 2et1A1 THR 48 HA -0.04 0.16 0.06 -0.75 4.39 3.82 2et1A1 THR 48 HB -0.01 0.02 -0.08 -0.04 4.32 4.21 2et1A1 THR 48 HG23 -0.01 0.06 -0.36 -0.04 1.22 0.86 2et1A1 SER 49 H -0.02 0.04 -0.49 -0.55 8.46 7.45 2et1A1 SER 49 HA -0.02 0.17 0.64 -0.75 4.49 4.53 2et1A1 SER 49 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2et1A1 SER 49 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.86 2et1A1 THR 50 H -0.03 0.50 -0.04 -0.55 8.28 8.17 2et1A1 THR 50 HA -0.04 0.20 0.77 -0.75 4.39 4.56 2et1A1 THR 50 HB -0.05 -0.00 0.16 -0.04 4.32 4.38 2et1A1 THR 50 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.01 2et1A1 PRO 51 HA -0.05 0.10 0.50 -0.51 4.44 4.48 2et1A1 PRO 51 HB2 -0.09 0.06 0.09 -0.04 2.28 2.29 2et1A1 PRO 51 HB3 -0.11 0.06 0.13 -0.04 2.02 2.05 2et1A1 PRO 51 HG2 -0.08 0.01 0.11 -0.04 2.03 2.03 2et1A1 PRO 51 HG3 -0.07 0.05 0.10 -0.04 2.03 2.07 2et1A1 PRO 51 HD2 -0.06 0.11 0.24 -0.04 3.68 3.93 2et1A1 PRO 51 HD3 -0.05 0.15 0.22 -0.04 3.65 3.93 2et1A1 ASN 52 H -0.05 0.09 -0.10 -0.55 8.53 7.92 2et1A1 ASN 52 HA 0.01 0.12 0.57 -0.75 4.76 4.70 2et1A1 ASN 52 HB2 -0.06 -0.05 0.14 -0.04 2.88 2.86 2et1A1 ASN 52 HB3 0.00 0.30 0.16 -0.04 2.79 3.21 2et1A1 ASN 52 HD21 -0.27 -0.01 0.02 -0.04 7.03 6.73 2et1A1 ASN 52 HD22 -0.21 -0.01 0.05 -0.04 7.74 7.53 2et1A1 GLY 53 H -0.02 0.14 -0.27 -0.55 8.43 7.74 2et1A1 GLY 53 HA2 -0.00 0.18 0.44 -0.51 4.01 4.12 2et1A1 GLY 53 HA3 0.02 0.08 0.66 -0.51 4.01 4.27 2et1A1 SER 54 H -0.05 0.09 -0.06 -0.55 8.46 7.90 2et1A1 SER 54 HA -0.16 0.20 0.74 -0.75 4.49 4.51 2et1A1 SER 54 HB2 -0.62 -0.02 -0.05 -0.04 3.95 3.22 2et1A1 SER 54 HB3 -0.26 -0.00 -0.37 -0.04 3.93 3.25 2et1A1 ALA 55 H -0.21 0.54 0.23 -0.55 8.40 8.42 2et1A1 ALA 55 HA -0.06 0.14 0.74 -0.75 4.34 4.41 2et1A1 ALA 55 HB3 -0.05 0.06 -0.25 -0.04 1.41 1.13 2et1A1 VAL 56 H -0.00 0.22 0.12 -0.55 8.24 8.02 2et1A1 VAL 56 HA 0.03 0.27 0.98 -0.75 4.13 4.66 2et1A1 VAL 56 HB 0.10 -0.01 0.11 -0.04 2.12 2.28 2et1A1 VAL 56 HG13 0.12 -0.01 -0.21 -0.04 0.97 0.83 2et1A1 VAL 56 HG23 0.11 0.01 -0.12 -0.04 0.95 0.91 2et1A1 THR 57 H 0.05 0.73 0.31 -0.55 8.28 8.82 2et1A1 THR 57 HA 0.03 0.13 0.90 -0.75 4.39 4.69 2et1A1 THR 57 HB 0.03 -0.06 0.20 -0.04 4.32 4.44 2et1A1 THR 57 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 2et1A1 GLU 58 H 0.05 0.18 0.12 -0.55 8.60 8.40 2et1A1 GLU 58 HA 0.11 0.11 0.63 -0.75 4.29 4.38 2et1A1 GLU 58 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 2et1A1 GLU 58 HB3 0.07 -0.14 0.00 -0.04 1.99 1.88 2et1A1 GLU 58 HG2 0.08 0.02 -0.12 -0.04 2.34 2.27 2et1A1 GLU 58 HG3 0.07 0.05 -0.13 -0.04 2.34 2.30 2et1A1 LEU 59 H 0.15 0.41 0.24 -0.55 8.37 8.62 2et1A1 LEU 59 HA 0.14 0.13 0.65 -0.75 4.35 4.52 2et1A1 LEU 59 HB2 0.10 -0.03 -0.06 -0.04 1.64 1.60 2et1A1 LEU 59 HB3 0.28 -0.01 0.31 -0.04 1.64 2.17 2et1A1 LEU 59 HG 0.36 0.01 0.03 -0.04 1.64 2.00 2et1A1 LEU 59 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.73 2et1A1 LEU 59 HD23 -0.33 -0.03 -0.07 -0.04 0.89 0.42 2et1A1 ASP 60 H 0.11 0.03 -0.09 -0.55 8.40 7.90 2et1A1 ASP 60 HA 0.11 0.26 0.84 -0.75 4.63 5.09 2et1A1 ASP 60 HB2 0.03 0.17 0.29 -0.04 2.71 3.17 2et1A1 ASP 60 HB3 0.02 0.00 0.06 -0.04 2.70 2.74 2et1A1 VAL 61 H 0.06 0.57 0.26 -0.55 8.24 8.59 2et1A1 VAL 61 HA 0.06 0.24 0.24 -0.75 4.13 3.92 2et1A1 VAL 61 HB 0.04 0.04 0.09 -0.04 2.12 2.25 2et1A1 VAL 61 HG13 0.14 0.02 -0.05 -0.04 0.97 1.04 2et1A1 VAL 61 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 2et1A1 ALA 62 H 0.06 0.05 -0.24 -0.55 8.40 7.71 2et1A1 ALA 62 HA -0.04 0.11 0.38 -0.75 4.34 4.04 2et1A1 ALA 62 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 2et1A1 GLU 63 H 0.10 0.21 -0.41 -0.55 8.60 7.95 2et1A1 GLU 63 HA 0.06 0.17 0.82 -0.75 4.29 4.58 2et1A1 GLU 63 HB2 0.11 -0.06 -0.01 -0.04 2.09 2.09 2et1A1 GLU 63 HB3 0.05 0.01 0.12 -0.04 1.99 2.12 2et1A1 GLU 63 HG2 0.06 -0.16 -0.18 -0.04 2.34 2.01 2et1A1 GLU 63 HG3 0.05 0.08 -0.02 -0.04 2.34 2.41 2et1A1 TRP 64 H 0.23 0.40 -0.14 -0.55 7.97 7.91 2et1A1 TRP 64 HA 0.02 0.16 0.78 -0.75 4.62 4.84 2et1A1 TRP 64 HB2 0.03 -0.04 -0.12 -0.04 3.23 3.06 2et1A1 TRP 64 HB3 0.03 0.02 0.04 -0.04 3.23 3.27 2et1A1 TRP 64 HD1 0.04 -0.04 0.01 -0.04 7.22 7.20 2et1A1 TRP 64 HE1 0.01 0.19 -0.23 -0.04 10.20 10.13 2et1A1 TRP 64 HE3 0.04 0.09 0.01 -0.04 7.59 7.69 2et1A1 TRP 64 HZ2 -0.07 0.22 -0.39 -0.04 7.44 7.16 2et1A1 TRP 64 HZ3 0.03 -0.01 -0.07 -0.04 7.13 7.04 2et1A1 TRP 64 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.10 2et1A1 PRO 65 HA 0.00 0.15 0.46 -0.51 4.44 4.54 2et1A1 PRO 65 HB2 0.04 -0.02 0.04 -0.04 2.28 2.30 2et1A1 PRO 65 HB3 -0.02 0.09 0.15 -0.04 2.02 2.21 2et1A1 PRO 65 HG2 0.09 0.01 0.06 -0.04 2.03 2.16 2et1A1 PRO 65 HG3 0.04 0.08 0.02 -0.04 2.03 2.13 2et1A1 PRO 65 HD2 0.26 0.10 0.12 -0.04 3.68 4.13 2et1A1 PRO 65 HD3 0.15 0.19 -0.34 -0.04 3.65 3.61 2et1A1 GLY 66 H 0.18 0.19 -0.25 -0.55 8.43 8.00 2et1A1 GLY 66 HA2 0.03 -0.06 0.42 -0.51 4.01 3.89 2et1A1 GLY 66 HA3 0.03 0.28 0.27 -0.51 4.01 4.08 2et1A1 THR 67 H -0.32 0.48 -0.28 -0.55 8.28 7.61 2et1A1 THR 67 HA -0.35 0.10 0.53 -0.75 4.39 3.91 2et1A1 THR 67 HB -0.19 0.08 0.18 -0.04 4.32 4.36 2et1A1 THR 67 HG23 -0.71 -0.01 0.00 -0.04 1.22 0.47 2et1A1 ASN 68 H -0.07 0.38 -0.23 -0.55 8.53 8.06 2et1A1 ASN 68 HA 0.00 -0.14 0.39 -0.75 4.76 4.27 2et1A1 ASN 68 HB2 -0.01 -0.02 0.27 -0.04 2.88 3.08 2et1A1 ASN 68 HB3 -0.02 0.34 0.23 -0.04 2.79 3.30 2et1A1 ASN 68 HD21 0.06 0.26 -0.13 -0.04 7.03 7.18 2et1A1 ASN 68 HD22 0.01 0.23 -0.22 -0.04 7.74 7.72 2et1A1 THR 69 H -0.00 0.03 0.21 -0.55 8.28 7.97 2et1A1 THR 69 HA -0.01 0.01 0.33 -0.75 4.39 3.97 2et1A1 THR 69 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 2et1A1 THR 69 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.96 2et1A1 LEU 70 H -0.05 0.51 -0.30 -0.55 8.37 7.98 2et1A1 LEU 70 HA -0.04 0.16 0.45 -0.75 4.35 4.16 2et1A1 LEU 70 HB2 -0.11 0.05 0.07 -0.04 1.64 1.60 2et1A1 LEU 70 HB3 -0.08 -0.06 0.09 -0.04 1.64 1.55 2et1A1 LEU 70 HG -0.04 0.20 -0.18 -0.04 1.64 1.57 2et1A1 LEU 70 HD13 -0.07 -0.04 0.03 -0.04 0.93 0.81 2et1A1 LEU 70 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 2et1A1 GLY 71 H -0.03 -0.01 -0.08 -0.55 8.43 7.77 2et1A1 GLY 71 HA2 -0.01 -0.10 0.15 -0.51 4.01 3.54 2et1A1 GLY 71 HA3 -0.02 0.19 0.23 -0.51 4.01 3.90 2et1A1 VAL 72 H -0.05 0.15 -0.15 -0.55 8.24 7.64 2et1A1 VAL 72 HA 0.03 0.33 0.83 -0.75 4.13 4.56 2et1A1 VAL 72 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 2et1A1 VAL 72 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 2et1A1 VAL 72 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.61 2et1A1 SER 73 H 0.12 0.38 0.38 -0.55 8.46 8.80 2et1A1 SER 73 HA 0.12 0.12 0.37 -0.75 4.49 4.34 2et1A1 SER 73 HB2 0.16 0.05 0.25 -0.04 3.95 4.37 2et1A1 SER 73 HB3 0.07 0.05 0.24 -0.04 3.93 4.24 2et1A1 MET 74 H 0.28 0.49 0.22 -0.55 8.47 8.91 2et1A1 MET 74 HA 0.18 0.25 1.04 -0.75 4.52 5.24 2et1A1 MET 74 HB2 0.28 -0.04 0.03 -0.04 2.15 2.38 2et1A1 MET 74 HB3 0.16 0.01 -0.12 -0.04 2.03 2.03 2et1A1 MET 74 HG2 0.06 0.08 -0.04 -0.04 2.63 2.69 2et1A1 MET 74 HG3 0.14 -0.01 -0.16 -0.04 2.56 2.49 2et1A1 MET 74 HE3 0.08 0.00 -0.12 -0.04 2.10 2.03 2et1A1 ASN 75 H 0.18 0.59 0.33 -0.55 8.53 9.09 2et1A1 ASN 75 HA 0.16 0.16 0.94 -0.75 4.76 5.27 2et1A1 ASN 75 HB2 0.29 -0.03 -0.06 -0.04 2.88 3.04 2et1A1 ASN 75 HB3 0.18 0.11 -0.03 -0.04 2.79 3.01 2et1A1 ASN 75 HD21 0.06 -0.04 -0.19 -0.04 7.03 6.82 2et1A1 ASN 75 HD22 0.31 0.04 -0.18 -0.04 7.74 7.87 2et1A1 ARG 76 H 0.10 0.60 0.34 -0.55 8.46 8.96 2et1A1 ARG 76 HA 0.15 0.24 1.03 -0.75 4.34 5.01 2et1A1 ARG 76 HB2 0.09 0.01 0.09 -0.04 1.90 2.04 2et1A1 ARG 76 HB3 0.06 -0.03 0.18 -0.04 1.80 1.96 2et1A1 ARG 76 HG2 0.07 -0.10 -0.25 -0.04 1.67 1.35 2et1A1 ARG 76 HG3 0.22 0.08 0.04 -0.04 1.67 1.97 2et1A1 ARG 76 HD2 -0.02 0.15 -0.06 -0.04 3.22 3.25 2et1A1 ARG 76 HD3 -0.04 0.06 -0.08 -0.04 3.22 3.12 2et1A1 VAL 77 H 0.21 0.62 0.30 -0.55 8.24 8.83 2et1A1 VAL 77 HA 0.01 0.33 1.05 -0.75 4.13 4.76 2et1A1 VAL 77 HB 0.23 -0.07 -0.00 -0.04 2.12 2.24 2et1A1 VAL 77 HG13 -0.41 0.01 -0.21 -0.04 0.97 0.32 2et1A1 VAL 77 HG23 0.17 -0.01 -0.30 -0.04 0.95 0.77 2et1A1 ASP 78 H -0.10 0.52 0.30 -0.55 8.40 8.58 2et1A1 ASP 78 HA 0.22 0.26 1.07 -0.75 4.63 5.43 2et1A1 ASP 78 HB2 -0.03 -0.05 0.05 -0.04 2.71 2.65 2et1A1 ASP 78 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 2et1A1 PHE 79 H 0.31 0.64 0.31 -0.55 8.34 9.06 2et1A1 PHE 79 HA 0.03 0.24 1.07 -0.75 4.62 5.21 2et1A1 PHE 79 HB2 0.03 -0.17 0.09 -0.04 3.15 3.06 2et1A1 PHE 79 HB3 -0.01 0.18 -0.04 -0.04 3.06 3.16 2et1A1 PHE 79 HD2 0.07 0.12 -0.42 -0.04 7.28 7.00 2et1A1 PHE 79 HE2 0.13 -0.06 -0.28 -0.04 7.38 7.13 2et1A1 PHE 79 HZ 0.14 -0.00 -0.21 -0.04 7.32 7.20 2et1A1 ALA 80 H 0.07 0.51 0.25 -0.55 8.40 8.68 2et1A1 ALA 80 HA 0.05 0.00 0.65 -0.75 4.34 4.29 2et1A1 ALA 80 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 2et1A1 PRO 81 HA -0.05 0.06 0.51 -0.51 4.44 4.45 2et1A1 PRO 81 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 2et1A1 PRO 81 HB3 -0.02 0.12 0.01 -0.04 2.02 2.09 2et1A1 PRO 81 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 2et1A1 PRO 81 HG3 0.00 -0.00 -0.50 -0.04 2.03 1.49 2et1A1 PRO 81 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 2et1A1 PRO 81 HD3 0.02 0.03 0.05 -0.04 3.65 3.71 2et1A1 GLY 82 H -0.19 0.35 0.28 -0.55 8.43 8.33 2et1A1 GLY 82 HA2 -0.44 0.07 0.40 -0.51 4.01 3.53 2et1A1 GLY 82 HA3 -0.10 0.01 0.52 -0.51 4.01 3.93 2et1A1 GLY 83 H -0.06 0.42 -0.22 -0.55 8.43 8.01 2et1A1 GLY 83 HA2 0.05 0.17 0.62 -0.51 4.01 4.34 2et1A1 GLY 83 HA3 0.09 0.15 0.34 -0.51 4.01 4.09 2et1A1 THR 84 H 0.15 0.71 0.28 -0.55 8.28 8.87 2et1A1 THR 84 HA 0.40 0.17 1.00 -0.75 4.39 5.20 2et1A1 THR 84 HB 0.46 0.01 -0.07 -0.04 4.32 4.68 2et1A1 THR 84 HG23 0.16 0.01 0.02 -0.04 1.22 1.37 2et1A1 ASN 85 H 0.55 0.40 0.11 -0.55 8.53 9.04 2et1A1 ASN 85 HA 0.15 0.13 0.59 -0.75 4.76 4.87 2et1A1 ASN 85 HB2 0.23 -0.03 -0.02 -0.04 2.88 3.01 2et1A1 ASN 85 HB3 0.43 -0.10 0.14 -0.04 2.79 3.22 2et1A1 ASN 85 HD21 0.09 -0.02 -0.15 -0.04 7.03 6.90 2et1A1 ASN 85 HD22 0.36 -0.04 -0.14 -0.04 7.74 7.87 2et1A1 PRO 86 HA 0.21 0.09 0.21 -0.51 4.44 4.44 2et1A1 PRO 86 HB2 0.18 0.04 0.00 -0.04 2.28 2.46 2et1A1 PRO 86 HB3 0.14 0.04 0.05 -0.04 2.02 2.21 2et1A1 PRO 86 HG2 0.25 -0.02 -0.03 -0.04 2.03 2.19 2et1A1 PRO 86 HG3 0.04 0.03 0.02 -0.04 2.03 2.08 2et1A1 PRO 86 HD2 0.13 0.03 0.07 -0.04 3.68 3.88 2et1A1 PRO 86 HD3 0.09 0.27 -0.02 -0.04 3.65 3.95 2et1A1 PRO 87 HA 0.17 0.30 0.47 -0.51 4.44 4.86 2et1A1 PRO 87 HB2 0.07 -0.08 0.14 -0.04 2.28 2.37 2et1A1 PRO 87 HB3 0.09 0.03 0.03 -0.04 2.02 2.13 2et1A1 PRO 87 HG2 -0.03 0.02 0.04 -0.04 2.03 2.03 2et1A1 PRO 87 HG3 -0.03 0.05 0.01 -0.04 2.03 2.02 2et1A1 PRO 87 HD2 0.07 0.06 0.18 -0.04 3.68 3.95 2et1A1 PRO 87 HD3 0.02 0.13 0.14 -0.04 3.65 3.90 2et1A1 HIS 88 H -0.26 0.57 0.52 -0.55 8.41 8.69 2et1A1 HIS 88 HA -0.09 0.13 0.94 -0.75 4.63 4.85 2et1A1 HIS 88 HB2 -0.43 -0.06 -0.03 -0.04 3.26 2.70 2et1A1 HIS 88 HB3 -0.05 0.01 -0.12 -0.04 3.20 3.00 2et1A1 HIS 88 HD2 -0.65 -0.02 -0.30 -0.04 6.97 5.96 2et1A1 HIS 88 HE1 0.06 -0.08 -0.22 -0.04 7.75 7.47 2et1A1 ILE 89 H -0.14 0.42 0.27 -0.55 8.25 8.24 2et1A1 ILE 89 HA -0.07 0.27 0.65 -0.75 4.18 4.28 2et1A1 ILE 89 HB -0.05 -0.06 -0.01 -0.04 1.89 1.73 2et1A1 ILE 89 HG12 0.01 0.13 -0.58 -0.04 1.49 1.01 2et1A1 ILE 89 HG13 -0.04 -0.12 -0.60 -0.04 1.21 0.41 2et1A1 ILE 89 HG23 0.00 -0.03 -0.34 -0.04 0.93 0.52 2et1A1 ILE 89 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.74 2et1A1 HIS 90 H 0.05 0.23 0.05 -0.55 8.41 8.21 2et1A1 HIS 90 HA 0.01 0.34 0.75 -0.75 4.63 4.98 2et1A1 HIS 90 HB2 0.12 0.06 0.19 -0.04 3.26 3.59 2et1A1 HIS 90 HB3 0.01 -0.02 0.00 -0.04 3.20 3.14 2et1A1 HIS 90 HD2 0.33 0.04 -0.11 -0.04 6.97 7.18 2et1A1 HIS 90 HE1 0.18 -0.06 -0.18 -0.04 7.75 7.65 2et1A1 PRO 91 HA 0.03 0.06 0.38 -0.51 4.44 4.40 2et1A1 PRO 91 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 2et1A1 PRO 91 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 2et1A1 PRO 91 HG2 0.01 0.12 0.09 -0.04 2.03 2.21 2et1A1 PRO 91 HG3 -0.00 -0.03 -0.02 -0.04 2.03 1.94 2et1A1 PRO 91 HD2 0.04 0.26 0.06 -0.04 3.68 4.00 2et1A1 PRO 91 HD3 -0.01 0.09 -0.15 -0.04 3.65 3.54 2et1A1 ARG 92 H 0.05 0.31 -0.25 -0.55 8.46 8.02 2et1A1 ARG 92 HA 0.02 0.22 0.85 -0.75 4.34 4.67 2et1A1 ARG 92 HB2 -0.01 0.09 0.02 -0.04 1.90 1.96 2et1A1 ARG 92 HB3 0.00 -0.05 0.11 -0.04 1.80 1.82 2et1A1 ARG 92 HG2 0.00 0.07 -0.17 -0.04 1.67 1.53 2et1A1 ARG 92 HG3 0.00 -0.08 -0.35 -0.04 1.67 1.20 2et1A1 ARG 92 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2et1A1 ARG 92 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2et1A1 ALA 93 H 0.09 0.32 -0.05 -0.55 8.40 8.21 2et1A1 ALA 93 HA 0.06 0.12 0.54 -0.75 4.34 4.30 2et1A1 ALA 93 HB3 0.09 0.02 -0.18 -0.04 1.41 1.29 2et1A1 THR 94 H 0.06 0.14 0.18 -0.55 8.28 8.11 2et1A1 THR 94 HA 0.05 0.27 0.76 -0.75 4.39 4.72 2et1A1 THR 94 HB 0.01 -0.04 0.12 -0.04 4.32 4.38 2et1A1 THR 94 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.04 2et1A1 GLU 95 H 0.00 0.55 0.26 -0.55 8.60 8.87 2et1A1 GLU 95 HA -0.28 0.32 0.98 -0.75 4.29 4.55 2et1A1 GLU 95 HB2 0.07 0.01 -0.10 -0.04 2.09 2.03 2et1A1 GLU 95 HB3 -0.00 -0.03 0.08 -0.04 1.99 2.01 2et1A1 GLU 95 HG2 -0.16 -0.05 -0.35 -0.04 2.34 1.74 2et1A1 GLU 95 HG3 -0.68 0.04 -0.11 -0.04 2.34 1.55 2et1A1 ILE 96 H -0.33 0.69 0.33 -0.55 8.25 8.39 2et1A1 ILE 96 HA -0.25 0.23 0.94 -0.75 4.18 4.34 2et1A1 ILE 96 HB -0.13 -0.01 -0.07 -0.04 1.89 1.64 2et1A1 ILE 96 HG12 -0.18 -0.00 -0.10 -0.04 1.49 1.17 2et1A1 ILE 96 HG13 -0.18 0.11 0.11 -0.04 1.21 1.21 2et1A1 ILE 96 HG23 -0.15 0.00 0.01 -0.04 0.93 0.76 2et1A1 ILE 96 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.69 2et1A1 GLY 97 H -0.76 0.63 0.33 -0.55 8.43 8.08 2et1A1 GLY 97 HA2 -0.39 0.23 1.15 -0.51 4.01 4.49 2et1A1 GLY 97 HA3 -1.05 -0.03 0.22 -0.51 4.01 2.65 2et1A1 MET 98 H -0.18 0.63 0.35 -0.55 8.47 8.72 2et1A1 MET 98 HA -0.13 0.28 0.84 -0.75 4.52 4.75 2et1A1 MET 98 HB2 -0.11 -0.00 -0.08 -0.04 2.15 1.92 2et1A1 MET 98 HB3 -0.08 -0.04 0.08 -0.04 2.03 1.95 2et1A1 MET 98 HG2 -0.06 0.10 -0.28 -0.04 2.63 2.35 2et1A1 MET 98 HG3 -0.05 0.10 -0.22 -0.04 2.56 2.34 2et1A1 MET 98 HE3 -0.04 0.05 -0.03 -0.04 2.10 2.03 2et1A1 VAL 99 H 0.02 0.59 0.18 -0.55 8.24 8.48 2et1A1 VAL 99 HA 0.00 0.04 0.75 -0.75 4.13 4.17 2et1A1 VAL 99 HB 0.02 0.17 -0.12 -0.04 2.12 2.14 2et1A1 VAL 99 HG13 -0.05 0.01 -0.38 -0.04 0.97 0.51 2et1A1 VAL 99 HG23 0.12 0.01 -0.17 -0.04 0.95 0.87 2et1A1 MET 100 H -0.29 0.62 0.47 -0.55 8.47 8.72 2et1A1 MET 100 HA -0.18 0.11 0.86 -0.75 4.52 4.56 2et1A1 MET 100 HB2 -1.60 0.03 -0.01 -0.04 2.15 0.53 2et1A1 MET 100 HB3 -0.52 -0.01 0.01 -0.04 2.03 1.46 2et1A1 MET 100 HG2 -0.22 -0.01 -0.08 -0.04 2.63 2.28 2et1A1 MET 100 HG3 -0.11 0.01 -0.09 -0.04 2.56 2.34 2et1A1 MET 100 HE3 -0.04 -0.01 0.06 -0.04 2.10 2.07 2et1A1 LYS 101 H -0.28 0.40 0.30 -0.55 8.42 8.29 2et1A1 LYS 101 HA -0.05 0.07 0.57 -0.75 4.32 4.16 2et1A1 LYS 101 HB2 0.04 0.01 0.17 -0.04 1.87 2.04 2et1A1 LYS 101 HB3 0.01 0.04 -0.25 -0.04 1.79 1.55 2et1A1 LYS 101 HG2 0.21 -0.23 -0.01 -0.04 1.46 1.39 2et1A1 LYS 101 HG3 0.10 0.18 -0.14 -0.04 1.46 1.56 2et1A1 LYS 101 HD2 0.48 -0.02 -0.11 -0.04 1.69 1.99 2et1A1 LYS 101 HD3 0.20 0.06 -0.15 -0.04 1.68 1.75 2et1A1 LYS 101 HE2 0.14 0.02 -0.01 -0.04 2.99 3.09 2et1A1 LYS 101 HE3 0.13 -0.01 -0.03 -0.04 2.99 3.04 2et1A1 GLY 102 H -0.01 0.11 0.17 -0.55 8.43 8.15 2et1A1 GLY 102 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 2et1A1 GLY 102 HA3 -0.01 0.15 0.54 -0.51 4.01 4.18 2et1A1 GLU 103 H -0.05 0.17 0.13 -0.55 8.60 8.31 2et1A1 GLU 103 HA -0.04 0.31 0.87 -0.75 4.29 4.68 2et1A1 GLU 103 HB2 -0.03 -0.10 0.08 -0.04 2.09 1.99 2et1A1 GLU 103 HB3 -0.02 0.06 -0.08 -0.04 1.99 1.91 2et1A1 GLU 103 HG2 -0.01 0.10 -0.20 -0.04 2.34 2.19 2et1A1 GLU 103 HG3 -0.02 -0.14 -0.21 -0.04 2.34 1.93 2et1A1 LEU 104 H -0.07 0.67 0.21 -0.55 8.37 8.64 2et1A1 LEU 104 HA -0.16 0.21 1.08 -0.75 4.35 4.72 2et1A1 LEU 104 HB2 -0.13 0.03 0.04 -0.04 1.64 1.55 2et1A1 LEU 104 HB3 -0.24 0.04 -0.17 -0.04 1.64 1.24 2et1A1 LEU 104 HG -0.24 -0.06 -0.32 -0.04 1.64 0.98 2et1A1 LEU 104 HD13 -0.19 -0.00 -0.24 -0.04 0.93 0.47 2et1A1 LEU 104 HD23 -0.98 0.01 -0.25 -0.04 0.89 -0.38 2et1A1 LEU 105 H 0.03 0.54 0.31 -0.55 8.37 8.71 2et1A1 LEU 105 HA 0.01 0.11 0.70 -0.75 4.35 4.42 2et1A1 LEU 105 HB2 0.15 -0.03 0.07 -0.04 1.64 1.79 2et1A1 LEU 105 HB3 0.28 0.02 0.17 -0.04 1.64 2.06 2et1A1 LEU 105 HG 0.13 0.03 -0.40 -0.04 1.64 1.35 2et1A1 LEU 105 HD13 0.05 0.00 -0.23 -0.04 0.93 0.72 2et1A1 LEU 105 HD23 0.20 0.00 -0.13 -0.04 0.89 0.92 2et1A1 VAL 106 H -0.10 0.61 0.33 -0.55 8.24 8.53 2et1A1 VAL 106 HA -0.30 0.26 1.00 -0.75 4.13 4.34 2et1A1 VAL 106 HB -0.27 -0.01 0.15 -0.04 2.12 1.95 2et1A1 VAL 106 HG13 -0.71 0.00 -0.16 -0.04 0.97 0.06 2et1A1 VAL 106 HG23 -0.39 0.02 -0.15 -0.04 0.95 0.39 2et1A1 GLY 107 H -0.85 0.61 0.30 -0.55 8.43 7.94 2et1A1 GLY 107 HA2 -0.29 0.35 1.14 -0.51 4.01 4.70 2et1A1 GLY 107 HA3 -1.06 -0.05 0.26 -0.51 4.01 2.66 2et1A1 ILE 108 H -0.02 0.72 0.40 -0.55 8.25 8.79 2et1A1 ILE 108 HA 0.02 0.21 1.01 -0.75 4.18 4.67 2et1A1 ILE 108 HB 0.07 -0.06 0.15 -0.04 1.89 2.01 2et1A1 ILE 108 HG12 -0.05 0.05 -0.03 -0.04 1.49 1.42 2et1A1 ILE 108 HG13 -0.09 0.04 -0.48 -0.04 1.21 0.63 2et1A1 ILE 108 HG23 0.01 0.02 -0.05 -0.04 0.93 0.86 2et1A1 ILE 108 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.69 2et1A1 LEU 109 H 0.10 0.64 0.27 -0.55 8.37 8.82 2et1A1 LEU 109 HA 0.10 0.30 1.02 -0.75 4.35 5.02 2et1A1 LEU 109 HB2 0.09 0.00 0.11 -0.04 1.64 1.81 2et1A1 LEU 109 HB3 0.07 0.08 -0.06 -0.04 1.64 1.68 2et1A1 LEU 109 HG 0.12 -0.10 -0.43 -0.04 1.64 1.20 2et1A1 LEU 109 HD13 0.19 0.00 -0.24 -0.04 0.93 0.85 2et1A1 LEU 109 HD23 0.07 0.01 -0.16 -0.04 0.89 0.78 2et1A1 GLY 110 H 0.12 0.65 0.22 -0.55 8.43 8.87 2et1A1 GLY 110 HA2 0.11 0.03 0.58 -0.51 4.01 4.22 2et1A1 GLY 110 HA3 0.13 -0.01 0.36 -0.51 4.01 3.97 2et1A1 SER 111 H 0.05 0.07 0.14 -0.55 8.46 8.18 2et1A1 SER 111 HA 0.03 0.25 0.60 -0.75 4.49 4.61 2et1A1 SER 111 HB2 0.02 -0.03 0.19 -0.04 3.95 4.09 2et1A1 SER 111 HB3 0.03 0.15 0.12 -0.04 3.93 4.19 2et1A1 LEU 112 H 0.02 0.21 0.14 -0.55 8.37 8.19 2et1A1 LEU 112 HA 0.01 0.13 0.33 -0.75 4.35 4.07 2et1A1 LEU 112 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 2et1A1 LEU 112 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 2et1A1 LEU 112 HG 0.01 -0.01 -0.14 -0.04 1.64 1.46 2et1A1 LEU 112 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2et1A1 LEU 112 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 2et1A1 ASP 113 H 0.01 0.09 -0.12 -0.55 8.40 7.84 2et1A1 ASP 113 HA 0.01 0.16 0.47 -0.75 4.63 4.51 2et1A1 ASP 113 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 2et1A1 ASP 113 HB3 0.01 0.06 0.09 -0.04 2.70 2.81 2et1A1 SER 114 H 0.03 0.15 -0.54 -0.55 8.46 7.55 2et1A1 SER 114 HA 0.04 0.20 0.77 -0.75 4.49 4.74 2et1A1 SER 114 HB2 0.06 -0.03 0.07 -0.04 3.95 4.01 2et1A1 SER 114 HB3 0.09 0.01 0.19 -0.04 3.93 4.18 2et1A1 GLY 115 H 0.01 0.37 -0.40 -0.55 8.43 7.87 2et1A1 GLY 115 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 2et1A1 GLY 115 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 2et1A1 ASN 116 H 0.01 0.37 -0.41 -0.55 8.53 7.95 2et1A1 ASN 116 HA 0.02 0.29 0.05 -0.75 4.76 4.36 2et1A1 ASN 116 HB2 -0.00 0.08 -0.19 -0.04 2.88 2.73 2et1A1 ASN 116 HB3 0.00 -0.02 0.12 -0.04 2.79 2.85 2et1A1 ASN 116 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.86 2et1A1 ASN 116 HD22 0.00 0.03 -0.11 -0.04 7.74 7.62 2et1A1 LYS 117 H -0.02 0.17 -0.28 -0.55 8.42 7.74 2et1A1 LYS 117 HA -0.13 0.09 0.44 -0.75 4.32 3.96 2et1A1 LYS 117 HB2 -0.15 -0.08 0.11 -0.04 1.87 1.72 2et1A1 LYS 117 HB3 -0.54 -0.01 -0.07 -0.04 1.79 1.12 2et1A1 LYS 117 HG2 -0.11 -0.02 0.02 -0.04 1.46 1.31 2et1A1 LYS 117 HG3 -0.05 0.22 0.04 -0.04 1.46 1.63 2et1A1 LYS 117 HD2 0.02 -0.05 0.02 -0.04 1.69 1.63 2et1A1 LYS 117 HD3 -0.07 -0.04 -0.00 -0.04 1.68 1.53 2et1A1 LYS 117 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 2et1A1 LYS 117 HE3 -0.00 0.08 -0.05 -0.04 2.99 2.97 2et1A1 LEU 118 H -0.18 0.16 0.21 -0.55 8.37 8.00 2et1A1 LEU 118 HA -0.08 0.27 0.98 -0.75 4.35 4.77 2et1A1 LEU 118 HB2 0.01 0.05 0.00 -0.04 1.64 1.66 2et1A1 LEU 118 HB3 -0.05 -0.04 0.16 -0.04 1.64 1.68 2et1A1 LEU 118 HG 0.02 -0.05 -0.41 -0.04 1.64 1.16 2et1A1 LEU 118 HD13 0.14 0.03 -0.17 -0.04 0.93 0.88 2et1A1 LEU 118 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.85 2et1A1 TYR 119 H 0.08 0.74 0.34 -0.55 8.29 8.90 2et1A1 TYR 119 HA -0.01 0.11 0.91 -0.75 4.56 4.82 2et1A1 TYR 119 HB2 -0.03 -0.02 0.16 -0.04 3.06 3.13 2et1A1 TYR 119 HB3 -0.02 -0.01 0.07 -0.04 2.98 2.98 2et1A1 TYR 119 HD2 -0.01 0.16 0.05 -0.04 7.15 7.31 2et1A1 TYR 119 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.73 2et1A1 SER 120 H 0.05 0.25 0.19 -0.55 8.46 8.41 2et1A1 SER 120 HA -0.04 0.41 0.98 -0.75 4.49 5.09 2et1A1 SER 120 HB2 -0.01 -0.01 -0.11 -0.04 3.95 3.78 2et1A1 SER 120 HB3 -0.00 -0.01 -0.24 -0.04 3.93 3.64 2et1A1 ARG 121 H -0.05 0.53 0.32 -0.55 8.46 8.71 2et1A1 ARG 121 HA 0.01 0.08 0.78 -0.75 4.34 4.46 2et1A1 ARG 121 HB2 0.01 0.02 -0.23 -0.04 1.90 1.67 2et1A1 ARG 121 HB3 -0.01 0.00 -0.03 -0.04 1.80 1.72 2et1A1 ARG 121 HG2 0.01 0.19 -0.21 -0.04 1.67 1.61 2et1A1 ARG 121 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 2et1A1 ARG 121 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 2et1A1 ARG 121 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.12 2et1A1 VAL 122 H 0.01 0.14 0.14 -0.55 8.24 7.98 2et1A1 VAL 122 HA -0.01 0.17 0.74 -0.75 4.13 4.28 2et1A1 VAL 122 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 2et1A1 VAL 122 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.65 2et1A1 VAL 122 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 2et1A1 VAL 123 H -0.03 0.73 0.31 -0.55 8.24 8.71 2et1A1 VAL 123 HA 0.01 0.10 0.77 -0.75 4.13 4.26 2et1A1 VAL 123 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2et1A1 VAL 123 HG13 0.13 -0.00 -0.24 -0.04 0.97 0.82 2et1A1 VAL 123 HG23 0.01 0.05 -0.15 -0.04 0.95 0.81 2et1A1 ARG 124 H 0.01 0.15 0.13 -0.55 8.46 8.19 2et1A1 ARG 124 HA -0.02 0.33 0.86 -0.75 4.34 4.76 2et1A1 ARG 124 HB2 -0.00 0.04 0.04 -0.04 1.90 1.93 2et1A1 ARG 124 HB3 -0.01 -0.06 0.14 -0.04 1.80 1.83 2et1A1 ARG 124 HG2 -0.01 0.00 -0.18 -0.04 1.67 1.44 2et1A1 ARG 124 HG3 -0.00 -0.00 -0.31 -0.04 1.67 1.31 2et1A1 ARG 124 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.16 2et1A1 ARG 124 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2et1A1 ALA 125 H -0.02 0.10 0.09 -0.55 8.40 8.02 2et1A1 ALA 125 HA -0.05 0.13 0.08 -0.75 4.34 3.74 2et1A1 ALA 125 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.38 2et1A1 GLY 126 H -0.04 0.72 0.35 -0.55 8.43 8.91 2et1A1 GLY 126 HA2 -0.03 -0.01 0.40 -0.51 4.01 3.86 2et1A1 GLY 126 HA3 -0.02 0.05 0.57 -0.51 4.01 4.10 2et1A1 GLU 127 H -0.01 0.49 -0.22 -0.55 8.60 8.31 2et1A1 GLU 127 HA -0.00 0.10 0.76 -0.75 4.29 4.39 2et1A1 GLU 127 HB2 0.02 0.01 0.11 -0.04 2.09 2.20 2et1A1 GLU 127 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 2et1A1 GLU 127 HG2 0.00 0.02 -0.04 -0.04 2.34 2.29 2et1A1 GLU 127 HG3 -0.00 0.13 -0.19 -0.04 2.34 2.24 2et1A1 THR 128 H 0.01 0.15 0.23 -0.55 8.28 8.12 2et1A1 THR 128 HA -0.09 0.26 1.02 -0.75 4.39 4.83 2et1A1 THR 128 HB -0.14 0.05 0.11 -0.04 4.32 4.30 2et1A1 THR 128 HG23 -0.08 0.01 -0.14 -0.04 1.22 0.97 2et1A1 PHE 129 H -0.47 0.51 0.35 -0.55 8.34 8.18 2et1A1 PHE 129 HA -0.05 0.13 0.67 -0.75 4.62 4.62 2et1A1 PHE 129 HB2 -0.05 0.04 0.01 -0.04 3.15 3.11 2et1A1 PHE 129 HB3 -0.03 0.06 -0.15 -0.04 3.06 2.90 2et1A1 PHE 129 HD2 -0.03 0.03 -0.38 -0.04 7.28 6.86 2et1A1 PHE 129 HE2 0.03 0.00 -0.27 -0.04 7.38 7.10 2et1A1 PHE 129 HZ 0.08 -0.01 -0.23 -0.04 7.32 7.13 2et1A1 VAL 130 H 0.11 0.25 0.17 -0.55 8.24 8.22 2et1A1 VAL 130 HA -0.05 0.25 1.02 -0.75 4.13 4.60 2et1A1 VAL 130 HB -0.06 -0.03 -0.09 -0.04 2.12 1.91 2et1A1 VAL 130 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.86 2et1A1 VAL 130 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.84 2et1A1 ILE 131 H -0.02 0.68 0.24 -0.55 8.25 8.59 2et1A1 ILE 131 HA -0.07 0.23 0.97 -0.75 4.18 4.57 2et1A1 ILE 131 HB -0.14 -0.14 0.17 -0.04 1.89 1.74 2et1A1 ILE 131 HG12 0.15 -0.07 -0.23 -0.04 1.49 1.30 2et1A1 ILE 131 HG13 -0.18 -0.01 -0.13 -0.04 1.21 0.85 2et1A1 ILE 131 HG23 -0.65 0.05 -0.08 -0.04 0.93 0.20 2et1A1 ILE 131 HD13 -0.04 0.04 -0.24 -0.04 0.88 0.59 2et1A1 PRO 132 HA -0.01 -0.03 0.44 -0.51 4.44 4.33 2et1A1 PRO 132 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.29 2et1A1 PRO 132 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 2et1A1 PRO 132 HG2 -0.05 0.03 0.04 -0.04 2.03 2.01 2et1A1 PRO 132 HG3 -0.05 0.02 0.02 -0.04 2.03 1.98 2et1A1 PRO 132 HD2 -0.05 0.12 0.16 -0.04 3.68 3.87 2et1A1 PRO 132 HD3 -0.06 0.26 0.05 -0.04 3.65 3.86 2et1A1 ARG 133 H 0.01 0.03 0.16 -0.55 8.46 8.11 2et1A1 ARG 133 HA 0.07 0.29 0.34 -0.75 4.34 4.28 2et1A1 ARG 133 HB2 0.05 0.06 -0.18 -0.04 1.90 1.78 2et1A1 ARG 133 HB3 0.03 -0.12 -0.11 -0.04 1.80 1.57 2et1A1 ARG 133 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 2et1A1 ARG 133 HG3 0.02 0.03 -0.08 -0.04 1.67 1.59 2et1A1 ARG 133 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2et1A1 ARG 133 HD3 0.02 0.08 -0.10 -0.04 3.22 3.18 2et1A1 GLY 134 H 0.09 0.30 0.27 -0.55 8.43 8.54 2et1A1 GLY 134 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 2et1A1 GLY 134 HA3 0.03 0.02 0.25 -0.51 4.01 3.81 2et1A1 LEU 135 H 0.04 0.40 -0.27 -0.55 8.37 7.99 2et1A1 LEU 135 HA 0.04 0.05 0.71 -0.75 4.35 4.39 2et1A1 LEU 135 HB2 0.02 0.00 0.04 -0.04 1.64 1.65 2et1A1 LEU 135 HB3 0.05 0.24 0.11 -0.04 1.64 2.01 2et1A1 LEU 135 HG 0.02 0.12 -0.16 -0.04 1.64 1.57 2et1A1 LEU 135 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2et1A1 LEU 135 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.80 2et1A1 MET 136 H 0.06 0.09 0.17 -0.55 8.47 8.24 2et1A1 MET 136 HA 0.04 0.29 0.58 -0.75 4.52 4.66 2et1A1 MET 136 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 2et1A1 MET 136 HB3 0.07 -0.03 0.07 -0.04 2.03 2.10 2et1A1 MET 136 HG2 0.07 0.00 -0.06 -0.04 2.63 2.60 2et1A1 MET 136 HG3 0.01 0.01 -0.10 -0.04 2.56 2.44 2et1A1 MET 136 HE3 0.01 0.00 -0.06 -0.04 2.10 2.02 2et1A1 HIS 137 H -0.20 0.43 0.45 -0.55 8.41 8.54 2et1A1 HIS 137 HA -0.05 0.12 0.64 -0.75 4.63 4.59 2et1A1 HIS 137 HB2 -0.15 0.08 0.20 -0.04 3.26 3.36 2et1A1 HIS 137 HB3 -0.07 0.00 -0.03 -0.04 3.20 3.06 2et1A1 HIS 137 HD2 0.02 -0.04 -0.21 -0.04 6.97 6.70 2et1A1 HIS 137 HE1 -0.30 -0.16 -0.16 -0.04 7.75 7.08 2et1A1 PHE 138 H -0.31 0.55 0.37 -0.55 8.34 8.39 2et1A1 PHE 138 HA 0.12 0.24 0.59 -0.75 4.62 4.82 2et1A1 PHE 138 HB2 0.13 0.12 0.05 -0.04 3.15 3.41 2et1A1 PHE 138 HB3 0.06 -0.04 -0.22 -0.04 3.06 2.82 2et1A1 PHE 138 HD2 0.06 0.02 -0.35 -0.04 7.28 6.97 2et1A1 PHE 138 HE2 0.01 0.00 -0.21 -0.04 7.38 7.14 2et1A1 PHE 138 HZ -0.01 -0.01 -0.17 -0.04 7.32 7.10 2et1A1 GLN 139 H 0.43 0.59 0.29 -0.55 8.47 9.24 2et1A1 GLN 139 HA 0.09 0.37 0.81 -0.75 4.36 4.88 2et1A1 GLN 139 HB2 0.42 -0.08 -0.02 -0.04 2.15 2.43 2et1A1 GLN 139 HB3 -0.10 -0.03 -0.07 -0.04 2.02 1.78 2et1A1 GLN 139 HG2 -0.02 -0.05 -0.16 -0.04 2.40 2.13 2et1A1 GLN 139 HG3 -0.16 0.13 -0.04 -0.04 2.39 2.28 2et1A1 GLN 139 HE21 0.42 0.01 -0.25 -0.04 6.97 7.10 2et1A1 GLN 139 HE22 -0.17 0.02 -0.22 -0.04 7.69 7.27 2et1A1 PHE 140 H 0.14 0.46 0.21 -0.55 8.34 8.60 2et1A1 PHE 140 HA 0.13 0.29 0.88 -0.75 4.62 5.17 2et1A1 PHE 140 HB2 0.19 0.02 -0.23 -0.04 3.15 3.09 2et1A1 PHE 140 HB3 0.13 -0.09 0.05 -0.04 3.06 3.11 2et1A1 PHE 140 HD2 0.06 -0.07 -0.15 -0.04 7.28 7.08 2et1A1 PHE 140 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 2et1A1 PHE 140 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 2et1A1 ASN 141 H -0.35 0.82 0.20 -0.55 8.53 8.65 2et1A1 ASN 141 HA -0.27 0.06 0.74 -0.75 4.76 4.54 2et1A1 ASN 141 HB2 -0.17 -0.01 0.07 -0.04 2.88 2.73 2et1A1 ASN 141 HB3 -0.17 -0.03 0.32 -0.04 2.79 2.87 2et1A1 ASN 141 HD21 0.01 0.37 -0.03 -0.04 7.03 7.34 2et1A1 ASN 141 HD22 0.06 0.18 -0.52 -0.04 7.74 7.43 2et1A1 VAL 142 H -0.10 0.37 0.43 -0.55 8.24 8.39 2et1A1 VAL 142 HA -0.07 0.20 0.70 -0.75 4.13 4.20 2et1A1 VAL 142 HB 0.07 -0.01 0.13 -0.04 2.12 2.26 2et1A1 VAL 142 HG13 0.24 0.03 -0.05 -0.04 0.97 1.15 2et1A1 VAL 142 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.77 2et1A1 GLY 143 H -0.08 0.09 0.01 -0.55 8.43 7.91 2et1A1 GLY 143 HA2 -0.01 0.13 0.64 -0.51 4.01 4.25 2et1A1 GLY 143 HA3 -0.03 -0.10 0.38 -0.51 4.01 3.76 2et1A1 LYS 144 H -0.01 0.08 0.17 -0.55 8.42 8.11 2et1A1 LYS 144 HA -0.01 0.24 0.77 -0.75 4.32 4.57 2et1A1 LYS 144 HB2 0.00 -0.05 0.09 -0.04 1.87 1.88 2et1A1 LYS 144 HB3 0.00 0.02 0.14 -0.04 1.79 1.91 2et1A1 LYS 144 HG2 0.00 0.09 -0.05 -0.04 1.46 1.46 2et1A1 LYS 144 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2et1A1 LYS 144 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 2et1A1 LYS 144 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2et1A1 LYS 144 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 2et1A1 LYS 144 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2et1A1 THR 145 H -0.00 -0.04 -0.08 -0.55 8.28 7.61 2et1A1 THR 145 HA 0.01 0.20 0.81 -0.75 4.39 4.67 2et1A1 THR 145 HB 0.03 0.04 0.12 -0.04 4.32 4.47 2et1A1 THR 145 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2et1A1 GLU 146 H 0.04 0.08 0.14 -0.55 8.60 8.31 2et1A1 GLU 146 HA 0.07 0.30 0.68 -0.75 4.29 4.59 2et1A1 GLU 146 HB2 0.05 -0.02 0.15 -0.04 2.09 2.22 2et1A1 GLU 146 HB3 0.07 -0.07 0.09 -0.04 1.99 2.04 2et1A1 GLU 146 HG2 0.13 0.03 -0.20 -0.04 2.34 2.26 2et1A1 GLU 146 HG3 0.09 0.12 -0.04 -0.04 2.34 2.47 2et1A1 ALA 147 H 0.16 0.51 0.31 -0.55 8.40 8.84 2et1A1 ALA 147 HA 0.11 0.17 0.75 -0.75 4.34 4.61 2et1A1 ALA 147 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.35 2et1A1 TYR 148 H 0.09 0.43 0.33 -0.55 8.29 8.59 2et1A1 TYR 148 HA 0.32 0.25 0.50 -0.75 4.56 4.88 2et1A1 TYR 148 HB2 0.12 0.11 0.21 -0.04 3.06 3.46 2et1A1 TYR 148 HB3 0.11 -0.00 -0.10 -0.04 2.98 2.95 2et1A1 TYR 148 HD2 0.07 0.05 -0.16 -0.04 7.15 7.07 2et1A1 TYR 148 HE2 0.03 0.03 -0.13 -0.04 6.85 6.74 2et1A1 MET 149 H 0.37 0.61 0.38 -0.55 8.47 9.28 2et1A1 MET 149 HA -0.03 0.06 0.97 -0.75 4.52 4.77 2et1A1 MET 149 HB2 0.20 0.10 -0.08 -0.04 2.15 2.32 2et1A1 MET 149 HB3 0.19 -0.03 -0.15 -0.04 2.03 2.00 2et1A1 MET 149 HG2 0.48 0.04 -0.02 -0.04 2.63 3.09 2et1A1 MET 149 HG3 0.30 -0.03 -0.26 -0.04 2.56 2.52 2et1A1 MET 149 HE3 0.44 -0.00 -0.21 -0.04 2.10 2.29 2et1A1 VAL 150 H 0.03 0.60 0.35 -0.55 8.24 8.66 2et1A1 VAL 150 HA 0.12 0.23 1.02 -0.75 4.13 4.75 2et1A1 VAL 150 HB 0.04 -0.02 0.14 -0.04 2.12 2.24 2et1A1 VAL 150 HG13 0.06 0.01 -0.11 -0.04 0.97 0.89 2et1A1 VAL 150 HG23 0.19 -0.02 -0.10 -0.04 0.95 0.98 2et1A1 VAL 151 H 0.04 0.67 0.36 -0.55 8.24 8.76 2et1A1 VAL 151 HA -0.19 0.21 1.09 -0.75 4.13 4.48 2et1A1 VAL 151 HB -0.32 0.05 -0.09 -0.04 2.12 1.72 2et1A1 VAL 151 HG13 0.12 -0.03 -0.30 -0.04 0.97 0.71 2et1A1 VAL 151 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 2et1A1 SER 152 H -0.34 0.71 0.44 -0.55 8.46 8.72 2et1A1 SER 152 HA -0.13 0.24 1.17 -0.75 4.49 5.01 2et1A1 SER 152 HB2 -0.14 -0.01 0.13 -0.04 3.95 3.89 2et1A1 SER 152 HB3 -0.06 0.05 0.16 -0.04 3.93 4.04 2et1A1 PHE 153 H 0.09 0.55 0.43 -0.55 8.34 8.86 2et1A1 PHE 153 HA -0.05 0.34 1.11 -0.75 4.62 5.27 2et1A1 PHE 153 HB2 -0.03 0.04 0.03 -0.04 3.15 3.15 2et1A1 PHE 153 HB3 -0.06 -0.01 -0.01 -0.04 3.06 2.94 2et1A1 PHE 153 HD2 -0.10 0.06 -0.34 -0.04 7.28 6.85 2et1A1 PHE 153 HE2 -0.41 -0.02 -0.25 -0.04 7.38 6.67 2et1A1 PHE 153 HZ -0.06 -0.00 -0.22 -0.04 7.32 7.00 2et1A1 ASN 154 H 0.09 0.35 0.23 -0.55 8.53 8.66 2et1A1 ASN 154 HA 0.04 0.33 1.08 -0.75 4.76 5.46 2et1A1 ASN 154 HB2 0.01 0.09 0.29 -0.04 2.88 3.23 2et1A1 ASN 154 HB3 0.01 -0.04 0.16 -0.04 2.79 2.88 2et1A1 ASN 154 HD21 0.01 -0.06 0.12 -0.04 7.03 7.06 2et1A1 ASN 154 HD22 0.00 0.06 0.12 -0.04 7.74 7.88 2et1A1 SER 155 H 0.11 0.17 -0.62 -0.55 8.46 7.58 2et1A1 SER 155 HA 0.01 0.13 0.29 -0.75 4.49 4.17 2et1A1 SER 155 HB2 0.01 0.36 -0.03 -0.04 3.95 4.24 2et1A1 SER 155 HB3 -0.02 -0.10 -0.26 -0.04 3.93 3.51 2et1A1 GLN 156 H -0.00 0.17 -0.04 -0.55 8.47 8.06 2et1A1 GLN 156 HA 0.01 0.39 0.49 -0.75 4.36 4.49 2et1A1 GLN 156 HB2 0.01 -0.02 0.06 -0.04 2.15 2.15 2et1A1 GLN 156 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 2et1A1 GLN 156 HG2 0.01 0.01 0.01 -0.04 2.40 2.38 2et1A1 GLN 156 HG3 0.03 -0.01 -0.30 -0.04 2.39 2.07 2et1A1 GLN 156 HE21 0.10 0.00 0.04 -0.04 6.97 7.08 2et1A1 GLN 156 HE22 0.09 0.02 -0.05 -0.04 7.69 7.71 2et1A1 ASN 157 H -0.02 0.10 -0.50 -0.55 8.53 7.56 2et1A1 ASN 157 HA -0.04 0.05 0.53 -0.75 4.76 4.55 2et1A1 ASN 157 HB2 0.03 0.01 -0.25 -0.04 2.88 2.63 2et1A1 ASN 157 HB3 -0.01 0.04 0.05 -0.04 2.79 2.84 2et1A1 ASN 157 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 2et1A1 ASN 157 HD22 -0.00 0.03 -0.00 -0.04 7.74 7.72 2et1A1 PRO 158 HA -0.08 0.08 0.12 -0.51 4.44 4.05 2et1A1 PRO 158 HB2 -0.44 0.15 -0.14 -0.04 2.28 1.81 2et1A1 PRO 158 HB3 -0.40 0.00 -0.12 -0.04 2.02 1.46 2et1A1 PRO 158 HG2 -0.64 0.04 -0.12 -0.04 2.03 1.26 2et1A1 PRO 158 HG3 -1.70 0.05 -0.15 -0.04 2.03 0.19 2et1A1 PRO 158 HD2 -0.21 0.05 -0.07 -0.04 3.68 3.40 2et1A1 PRO 158 HD3 -0.22 0.26 -0.25 -0.04 3.65 3.40 2et1A1 GLY 159 H -0.10 -0.03 -0.39 -0.55 8.43 7.36 2et1A1 GLY 159 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 2et1A1 GLY 159 HA3 -0.01 0.15 0.54 -0.51 4.01 4.18 2et1A1 ILE 160 H -0.04 0.19 0.08 -0.55 8.25 7.94 2et1A1 ILE 160 HA -0.12 0.32 0.77 -0.75 4.18 4.40 2et1A1 ILE 160 HB -0.22 -0.03 0.06 -0.04 1.89 1.67 2et1A1 ILE 160 HG12 0.09 0.11 -0.18 -0.04 1.49 1.46 2et1A1 ILE 160 HG13 -0.03 -0.17 -0.51 -0.04 1.21 0.45 2et1A1 ILE 160 HG23 -1.01 -0.01 -0.23 -0.04 0.93 -0.35 2et1A1 ILE 160 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2et1A1 VAL 161 H -0.17 0.78 0.17 -0.55 8.24 8.47 2et1A1 VAL 161 HA -0.05 0.13 0.80 -0.75 4.13 4.26 2et1A1 VAL 161 HB -0.06 -0.01 0.17 -0.04 2.12 2.17 2et1A1 VAL 161 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 2et1A1 VAL 161 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.78 2et1A1 PHE 162 H 0.07 0.22 -0.03 -0.55 8.34 8.04 2et1A1 PHE 162 HA 0.04 0.18 0.70 -0.75 4.62 4.78 2et1A1 PHE 162 HB2 0.00 -0.01 0.11 -0.04 3.15 3.22 2et1A1 PHE 162 HB3 0.02 -0.06 -0.03 -0.04 3.06 2.95 2et1A1 PHE 162 HD2 -0.00 0.07 -0.05 -0.04 7.28 7.27 2et1A1 PHE 162 HE2 -0.11 0.01 -0.06 -0.04 7.38 7.17 2et1A1 PHE 162 HZ -0.07 -0.04 -0.07 -0.04 7.32 7.10 2et1A1 VAL 163 H 0.14 0.74 0.32 -0.55 8.24 8.90 2et1A1 VAL 163 HA -0.02 0.00 0.14 -0.75 4.13 3.50 2et1A1 VAL 163 HB 0.04 0.17 0.11 -0.04 2.12 2.40 2et1A1 VAL 163 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.72 2et1A1 VAL 163 HG23 0.00 -0.00 -0.11 -0.04 0.95 0.80 2et1A1 PRO 164 HA -0.14 0.08 0.44 -0.51 4.44 4.31 2et1A1 PRO 164 HB2 -0.04 0.03 -0.00 -0.04 2.28 2.22 2et1A1 PRO 164 HB3 0.02 0.06 0.03 -0.04 2.02 2.09 2et1A1 PRO 164 HG2 0.13 0.06 0.04 -0.04 2.03 2.21 2et1A1 PRO 164 HG3 0.08 0.05 0.04 -0.04 2.03 2.16 2et1A1 PRO 164 HD2 0.13 0.04 -0.02 -0.04 3.68 3.79 2et1A1 PRO 164 HD3 0.09 0.26 0.18 -0.04 3.65 4.14 2et1A1 LEU 165 H -0.06 0.13 -0.27 -0.55 8.37 7.63 2et1A1 LEU 165 HA -0.29 0.06 0.28 -0.75 4.35 3.64 2et1A1 LEU 165 HB2 0.10 0.02 0.01 -0.04 1.64 1.73 2et1A1 LEU 165 HB3 0.08 -0.01 0.01 -0.04 1.64 1.68 2et1A1 LEU 165 HG 0.07 0.03 -0.28 -0.04 1.64 1.42 2et1A1 LEU 165 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.95 2et1A1 LEU 165 HD23 0.06 0.03 -0.04 -0.04 0.89 0.89 2et1A1 THR 166 H -0.04 0.49 -0.26 -0.55 8.28 7.92 2et1A1 THR 166 HA -0.03 0.05 0.41 -0.75 4.39 4.06 2et1A1 THR 166 HB -0.06 0.07 0.04 -0.04 4.32 4.34 2et1A1 THR 166 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.02 2et1A1 LEU 167 H -0.26 0.60 -0.06 -0.55 8.37 8.11 2et1A1 LEU 167 HA -0.30 0.00 0.43 -0.75 4.35 3.73 2et1A1 LEU 167 HB2 -0.68 0.14 0.17 -0.04 1.64 1.23 2et1A1 LEU 167 HB3 -1.47 -0.04 -0.11 -0.04 1.64 -0.02 2et1A1 LEU 167 HG -0.26 0.03 0.01 -0.04 1.64 1.37 2et1A1 LEU 167 HD13 -0.36 -0.02 -0.07 -0.04 0.93 0.43 2et1A1 LEU 167 HD23 -0.25 -0.02 -0.01 -0.04 0.89 0.56 2et1A1 PHE 168 H -0.30 0.40 -0.25 -0.55 8.34 7.63 2et1A1 PHE 168 HA -0.05 0.16 0.83 -0.75 4.62 4.80 2et1A1 PHE 168 HB2 -0.48 0.09 -0.06 -0.04 3.15 2.66 2et1A1 PHE 168 HB3 0.03 -0.05 -0.13 -0.04 3.06 2.87 2et1A1 PHE 168 HD2 -0.25 0.05 -0.05 -0.04 7.28 6.99 2et1A1 PHE 168 HE2 -0.04 -0.04 -0.06 -0.04 7.38 7.20 2et1A1 PHE 168 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 2et1A1 GLY 169 H -0.04 0.38 -0.09 -0.55 8.43 8.14 2et1A1 GLY 169 HA2 0.11 0.14 0.78 -0.51 4.01 4.53 2et1A1 GLY 169 HA3 0.14 -0.02 0.32 -0.51 4.01 3.94 2et1A1 SER 170 H -0.00 0.05 -0.09 -0.55 8.46 7.87 2et1A1 SER 170 HA 0.02 0.04 0.50 -0.75 4.49 4.29 2et1A1 SER 170 HB2 -0.00 -0.08 0.06 -0.04 3.95 3.89 2et1A1 SER 170 HB3 -0.02 0.12 0.16 -0.04 3.93 4.14 2et1A1 ASP 171 H 0.01 0.11 0.04 -0.55 8.40 8.02 2et1A1 ASP 171 HA 0.02 0.13 0.84 -0.75 4.63 4.86 2et1A1 ASP 171 HB2 0.02 -0.04 0.17 -0.04 2.71 2.82 2et1A1 ASP 171 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 2et1A1 PRO 172 HA 0.02 0.13 0.34 -0.51 4.44 4.41 2et1A1 PRO 172 HB2 0.01 0.10 0.03 -0.04 2.28 2.38 2et1A1 PRO 172 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 2et1A1 PRO 172 HG2 0.01 0.07 -0.07 -0.04 2.03 1.99 2et1A1 PRO 172 HG3 0.01 -0.04 0.05 -0.04 2.03 2.01 2et1A1 PRO 172 HD2 0.01 0.07 0.25 -0.04 3.68 3.96 2et1A1 PRO 172 HD3 0.01 0.05 0.20 -0.04 3.65 3.88 2et1A1 PRO 173 HA 0.02 0.01 0.33 -0.51 4.44 4.29 2et1A1 PRO 173 HB2 0.04 -0.06 -0.08 -0.04 2.28 2.14 2et1A1 PRO 173 HB3 0.06 0.11 0.01 -0.04 2.02 2.15 2et1A1 PRO 173 HG2 0.04 -0.05 0.05 -0.04 2.03 2.03 2et1A1 PRO 173 HG3 0.05 0.18 0.03 -0.04 2.03 2.25 2et1A1 PRO 173 HD2 0.02 0.00 0.13 -0.04 3.68 3.79 2et1A1 PRO 173 HD3 0.03 0.08 0.19 -0.04 3.65 3.90 2et1A1 ILE 174 H -0.01 0.15 0.07 -0.55 8.25 7.91 2et1A1 ILE 174 HA -0.01 0.07 0.54 -0.75 4.18 4.02 2et1A1 ILE 174 HB -0.04 0.09 0.12 -0.04 1.89 2.01 2et1A1 ILE 174 HG12 -0.04 -0.04 0.04 -0.04 1.49 1.42 2et1A1 ILE 174 HG13 -0.05 0.01 0.09 -0.04 1.21 1.22 2et1A1 ILE 174 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2et1A1 ILE 174 HD13 -0.11 0.03 0.05 -0.04 0.88 0.82 2et1A1 PRO 175 HA 0.02 0.08 0.37 -0.51 4.44 4.39 2et1A1 PRO 175 HB2 0.01 -0.18 0.05 -0.04 2.28 2.11 2et1A1 PRO 175 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 2et1A1 PRO 175 HG2 0.00 0.01 0.08 -0.04 2.03 2.09 2et1A1 PRO 175 HG3 0.01 0.11 0.09 -0.04 2.03 2.19 2et1A1 PRO 175 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 2et1A1 PRO 175 HD3 -0.00 0.24 0.24 -0.04 3.65 4.08 2et1A1 THR 176 H 0.03 0.15 0.17 -0.55 8.28 8.08 2et1A1 THR 176 HA 0.04 0.12 0.42 -0.75 4.39 4.22 2et1A1 THR 176 HB 0.02 0.01 0.15 -0.04 4.32 4.46 2et1A1 THR 176 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.14 2et1A1 PRO 177 HA 0.01 0.03 0.51 -0.51 4.44 4.49 2et1A1 PRO 177 HB2 0.01 0.07 -0.06 -0.04 2.28 2.25 2et1A1 PRO 177 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2et1A1 PRO 177 HG2 0.01 0.08 0.03 -0.04 2.03 2.11 2et1A1 PRO 177 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2et1A1 PRO 177 HD2 0.01 0.08 -0.05 -0.04 3.68 3.68 2et1A1 PRO 177 HD3 0.02 0.08 0.13 -0.04 3.65 3.83 2et1A1 VAL 178 H 0.01 0.26 -0.35 -0.55 8.24 7.61 2et1A1 VAL 178 HA 0.00 0.06 0.58 -0.75 4.13 4.01 2et1A1 VAL 178 HB -0.00 0.20 0.07 -0.04 2.12 2.34 2et1A1 VAL 178 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 2et1A1 VAL 178 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.91 2et1A1 LEU 179 H 0.02 0.43 -0.09 -0.55 8.37 8.17 2et1A1 LEU 179 HA 0.00 0.05 0.46 -0.75 4.35 4.11 2et1A1 LEU 179 HB2 0.06 0.05 0.11 -0.04 1.64 1.81 2et1A1 LEU 179 HB3 0.10 -0.05 0.01 -0.04 1.64 1.66 2et1A1 LEU 179 HG -0.01 0.00 -0.08 -0.04 1.64 1.51 2et1A1 LEU 179 HD13 0.07 0.05 -0.02 -0.04 0.93 1.00 2et1A1 LEU 179 HD23 -0.12 -0.00 -0.02 -0.04 0.89 0.71 2et1A1 THR 180 H 0.03 0.55 -0.05 -0.55 8.28 8.26 2et1A1 THR 180 HA 0.03 0.07 0.47 -0.75 4.39 4.21 2et1A1 THR 180 HB 0.02 0.06 0.04 -0.04 4.32 4.39 2et1A1 THR 180 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 2et1A1 LYS 181 H 0.01 0.37 -0.26 -0.55 8.42 7.99 2et1A1 LYS 181 HA 0.01 0.03 0.50 -0.75 4.32 4.11 2et1A1 LYS 181 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2et1A1 LYS 181 HB3 0.00 0.11 0.14 -0.04 1.79 2.00 2et1A1 LYS 181 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 2et1A1 LYS 181 HG3 0.00 0.02 -0.09 -0.04 1.46 1.35 2et1A1 LYS 181 HD2 0.00 0.01 0.07 -0.04 1.69 1.73 2et1A1 LYS 181 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2et1A1 LYS 181 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 2et1A1 LYS 181 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2et1A1 ALA 182 H 0.01 0.43 -0.12 -0.55 8.40 8.17 2et1A1 ALA 182 HA -0.00 0.04 0.41 -0.75 4.34 4.04 2et1A1 ALA 182 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 2et1A1 LEU 183 H 0.02 0.48 -0.18 -0.55 8.37 8.14 2et1A1 LEU 183 HA 0.02 0.15 0.68 -0.75 4.35 4.45 2et1A1 LEU 183 HB2 0.06 0.05 0.04 -0.04 1.64 1.76 2et1A1 LEU 183 HB3 0.07 -0.07 0.05 -0.04 1.64 1.65 2et1A1 LEU 183 HG 0.04 0.02 -0.01 -0.04 1.64 1.65 2et1A1 LEU 183 HD13 0.23 -0.02 -0.06 -0.04 0.93 1.03 2et1A1 LEU 183 HD23 0.03 0.01 -0.10 -0.04 0.89 0.80 2et1A1 ARG 184 H 0.02 0.31 -0.26 -0.55 8.46 7.97 2et1A1 ARG 184 HA 0.01 0.07 0.30 -0.75 4.34 3.96 2et1A1 ARG 184 HB2 0.01 0.14 -0.06 -0.04 1.90 1.94 2et1A1 ARG 184 HB3 0.01 -0.10 0.16 -0.04 1.80 1.83 2et1A1 ARG 184 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 2et1A1 ARG 184 HG3 0.01 0.09 -0.36 -0.04 1.67 1.37 2et1A1 ARG 184 HD2 0.01 0.01 -0.11 -0.04 3.22 3.09 2et1A1 ARG 184 HD3 0.00 -0.08 -0.03 -0.04 3.22 3.08 2et1A1 VAL 185 H 0.02 0.19 -0.12 -0.55 8.24 7.77 2et1A1 VAL 185 HA 0.01 0.16 0.81 -0.75 4.13 4.36 2et1A1 VAL 185 HB 0.01 -0.15 0.08 -0.04 2.12 2.02 2et1A1 VAL 185 HG13 0.01 0.07 -0.16 -0.04 0.97 0.85 2et1A1 VAL 185 HG23 0.03 0.00 -0.20 -0.04 0.95 0.74 2et1A1 GLU 186 H 0.01 0.11 0.13 -0.55 8.60 8.30 2et1A1 GLU 186 HA 0.01 0.17 0.44 -0.75 4.29 4.15 2et1A1 GLU 186 HB2 0.01 -0.05 0.14 -0.04 2.09 2.14 2et1A1 GLU 186 HB3 0.01 0.11 0.11 -0.04 1.99 2.18 2et1A1 GLU 186 HG2 0.00 0.05 0.11 -0.04 2.34 2.46 2et1A1 GLU 186 HG3 0.00 -0.25 -0.08 -0.04 2.34 1.96 2et1A1 ALA 187 H 0.01 0.19 0.16 -0.55 8.40 8.21 2et1A1 ALA 187 HA 0.02 0.11 0.36 -0.75 4.34 4.07 2et1A1 ALA 187 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2et1A1 GLY 188 H 0.01 0.08 -0.18 -0.55 8.43 7.79 2et1A1 GLY 188 HA2 0.00 0.08 0.39 -0.51 4.01 3.97 2et1A1 GLY 188 HA3 -0.00 0.07 0.25 -0.51 4.01 3.81 2et1A1 VAL 189 H 0.00 0.19 -0.27 -0.55 8.24 7.62 2et1A1 VAL 189 HA -0.02 0.07 0.47 -0.75 4.13 3.89 2et1A1 VAL 189 HB 0.01 0.12 0.02 -0.04 2.12 2.22 2et1A1 VAL 189 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 2et1A1 VAL 189 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.90 2et1A1 VAL 190 H 0.02 0.32 -0.15 -0.55 8.24 7.88 2et1A1 VAL 190 HA 0.03 0.07 0.41 -0.75 4.13 3.88 2et1A1 VAL 190 HB 0.05 0.03 0.12 -0.04 2.12 2.27 2et1A1 VAL 190 HG13 0.12 0.01 -0.08 -0.04 0.97 0.98 2et1A1 VAL 190 HG23 0.08 0.02 -0.19 -0.04 0.95 0.82 2et1A1 GLU 191 H 0.01 0.62 -0.06 -0.55 8.60 8.63 2et1A1 GLU 191 HA 0.02 0.04 0.43 -0.75 4.29 4.03 2et1A1 GLU 191 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 2et1A1 GLU 191 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 2et1A1 GLU 191 HG2 0.02 0.12 0.05 -0.04 2.34 2.49 2et1A1 GLU 191 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.22 2et1A1 LEU 192 H -0.02 0.46 -0.19 -0.55 8.37 8.07 2et1A1 LEU 192 HA -0.03 0.01 0.55 -0.75 4.35 4.12 2et1A1 LEU 192 HB2 -0.03 -0.01 0.14 -0.04 1.64 1.70 2et1A1 LEU 192 HB3 -0.05 0.13 0.18 -0.04 1.64 1.86 2et1A1 LEU 192 HG -0.06 0.03 -0.24 -0.04 1.64 1.33 2et1A1 LEU 192 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.86 2et1A1 LEU 192 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2et1A1 LEU 193 H -0.13 0.49 -0.12 -0.55 8.37 8.06 2et1A1 LEU 193 HA -0.19 0.01 0.45 -0.75 4.35 3.86 2et1A1 LEU 193 HB2 -0.52 0.12 0.18 -0.04 1.64 1.37 2et1A1 LEU 193 HB3 -1.58 -0.02 -0.01 -0.04 1.64 -0.01 2et1A1 LEU 193 HG -0.22 -0.02 0.03 -0.04 1.64 1.38 2et1A1 LEU 193 HD13 -0.19 -0.01 -0.09 -0.04 0.93 0.60 2et1A1 LEU 193 HD23 -0.32 -0.01 -0.01 -0.04 0.89 0.51 2et1A1 LYS 194 H -0.04 0.57 -0.02 -0.55 8.42 8.37 2et1A1 LYS 194 HA 0.20 0.13 0.47 -0.75 4.32 4.36 2et1A1 LYS 194 HB2 0.06 0.01 0.16 -0.04 1.87 2.05 2et1A1 LYS 194 HB3 0.09 -0.03 0.05 -0.04 1.79 1.87 2et1A1 LYS 194 HG2 0.21 0.18 0.15 -0.04 1.46 1.96 2et1A1 LYS 194 HG3 0.18 0.04 0.06 -0.04 1.46 1.70 2et1A1 LYS 194 HD2 0.07 -0.12 -0.04 -0.04 1.69 1.56 2et1A1 LYS 194 HD3 0.08 -0.01 0.01 -0.04 1.68 1.72 2et1A1 LYS 194 HE2 0.10 0.10 -0.00 -0.04 2.99 3.14 2et1A1 LYS 194 HE3 0.11 -0.11 -0.06 -0.04 2.99 2.89 2et1A1 SER 195 H 0.00 0.46 -0.30 -0.55 8.46 8.09 2et1A1 SER 195 HA 0.02 -0.02 0.39 -0.75 4.49 4.13 2et1A1 SER 195 HB2 -0.01 -0.10 0.13 -0.04 3.95 3.93 2et1A1 SER 195 HB3 -0.01 0.08 0.17 -0.04 3.93 4.13 2et1A1 LYS 196 H -0.01 0.44 -0.44 -0.55 8.42 7.86 2et1A1 LYS 196 HA -0.16 0.06 0.59 -0.75 4.32 4.06 2et1A1 LYS 196 HB2 -0.25 0.13 0.06 -0.04 1.87 1.77 2et1A1 LYS 196 HB3 -0.39 -0.07 0.11 -0.04 1.79 1.39 2et1A1 LYS 196 HG2 -0.08 0.28 0.10 -0.04 1.46 1.71 2et1A1 LYS 196 HG3 -0.11 -0.06 0.02 -0.04 1.46 1.26 2et1A1 LYS 196 HD2 -0.12 -0.03 0.01 -0.04 1.69 1.51 2et1A1 LYS 196 HD3 -0.10 -0.01 -0.13 -0.04 1.68 1.41 2et1A1 LYS 196 HE2 -0.06 0.06 -0.02 -0.04 2.99 2.93 2et1A1 LYS 196 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.82 2et1A1 PHE 197 H 0.16 0.51 -0.24 -0.55 8.34 8.23 2et1A1 PHE 197 HA 0.01 0.06 0.85 -0.75 4.62 4.79 2et1A1 PHE 197 HB2 0.10 0.17 -0.17 -0.04 3.15 3.21 2et1A1 PHE 197 HB3 0.06 -0.05 0.05 -0.04 3.06 3.08 2et1A1 PHE 197 HD2 0.01 0.12 -0.09 -0.04 7.28 7.28 2et1A1 PHE 197 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 2et1A1 PHE 197 HZ 0.05 -0.02 -0.09 -0.04 7.32 7.22 2et1A1 ALA 198 H 0.05 0.25 -0.15 -0.55 8.40 8.00 2et1A1 ALA 198 HA 0.08 0.14 0.42 -0.75 4.34 4.23 2et1A1 ALA 198 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2et1A1 GLY 199 H 0.01 0.09 -0.30 -0.55 8.43 7.68 2et1A1 GLY 199 HA2 0.01 0.10 0.42 -0.51 4.01 4.02 2et1A1 GLY 199 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 2et1A1 GLY 200 H 0.06 0.34 -0.38 -0.55 8.43 7.91 2et1A1 GLY 200 HA2 0.06 0.18 0.26 -0.51 4.01 4.00 2et1A1 GLY 200 HA3 0.03 0.12 0.50 -0.51 4.01 4.15 2et1A1 SER 201 H 0.03 0.01 -0.27 -0.55 8.46 7.68 2et1A1 SER 201 HA 0.01 0.20 0.47 -0.75 4.49 4.42 2et1A1 SER 201 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.92 2et1A1 SER 201 HB3 -0.01 0.10 -0.14 -0.04 3.93 3.84