============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 3 1.000 11.931 -3.690 14.310 -99.200 -91.000 HIS 4 0.900 4.508 -3.623 16.207 -99.200 -91.000 TYR 11 0.840 11.575 2.816 17.687 -99.200 -91.000 HIS 41 0.900 17.713 15.471 -2.010 -99.200 -91.000 HIS 44 0.900 18.187 13.615 1.741 -99.200 -91.000 PHE 64 1.000 18.730 17.079 16.468 -99.200 -91.000 PHE 70 1.000 22.821 24.050 20.506 -99.200 -91.000 PHE 92 1.000 17.022 9.020 17.622 -99.200 -91.000 TYR 100 0.840 22.518 19.014 21.022 -99.200 -91.000 HIS 125 0.900 27.824 23.042 8.542 -99.200 -91.000 PHE 126 1.000 32.374 20.916 7.494 -99.200 -91.000 PHE 146 1.000 25.211 2.771 4.263 -99.200 -91.000 PHE 147 1.000 27.525 10.686 7.426 -99.200 -91.000 TYR 152 0.840 35.429 14.055 -1.228 -99.200 -91.000 PHE 165 1.000 36.729 12.253 18.979 -99.200 -91.000 TYR 191 0.840 14.929 26.804 -0.546 -99.200 -91.000 HIS 212 0.900 35.470 13.686 -19.279 -99.200 -91.000 TYR 239 0.840 34.585 25.969 -1.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n2oA1 PRO 4 HA -0.00 -0.13 0.24 -0.51 4.44 4.04 1n2oA1 PRO 4 HB2 0.00 0.00 -0.00 -0.04 2.28 2.24 1n2oA1 PRO 4 HB3 0.01 -0.04 0.00 -0.04 2.02 1.95 1n2oA1 PRO 4 HG2 -0.00 0.00 0.02 -0.04 2.03 2.01 1n2oA1 PRO 4 HG3 0.00 -0.02 0.04 -0.04 2.03 2.01 1n2oA1 PRO 4 HD2 -0.01 0.03 0.03 -0.04 3.68 3.69 1n2oA1 PRO 4 HD3 0.01 0.02 0.03 -0.04 3.65 3.66 1n2oA1 ALA 5 H -0.02 0.12 0.07 -0.55 8.40 8.02 1n2oA1 ALA 5 HA 0.06 -0.02 0.29 -0.75 4.34 3.91 1n2oA1 ALA 5 HB3 0.13 0.08 0.09 -0.04 1.41 1.67 1n2oA1 PHE 6 H 0.01 0.11 -0.35 -0.55 8.34 7.55 1n2oA1 PHE 6 HA 0.06 0.15 0.84 -0.75 4.62 4.92 1n2oA1 PHE 6 HB2 0.07 0.05 -0.20 -0.04 3.15 3.03 1n2oA1 PHE 6 HB3 -0.03 0.01 -0.05 -0.04 3.06 2.95 1n2oA1 PHE 6 HD2 0.09 -0.01 -0.10 -0.04 7.28 7.21 1n2oA1 PHE 6 HE2 0.04 0.02 -0.12 -0.04 7.38 7.28 1n2oA1 PHE 6 HZ 0.03 -0.04 -0.07 -0.04 7.32 7.20 1n2oA1 HIS 7 H -0.37 0.20 0.01 -0.55 8.41 7.71 1n2oA1 HIS 7 HA -0.23 0.17 0.81 -0.75 4.63 4.63 1n2oA1 HIS 7 HB2 -0.21 -0.01 0.08 -0.04 3.26 3.08 1n2oA1 HIS 7 HB3 -0.15 0.08 -0.01 -0.04 3.20 3.07 1n2oA1 HIS 7 HD2 -0.07 0.03 -0.10 -0.04 6.97 6.79 1n2oA1 HIS 7 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.62 1n2oA1 PRO 8 HA -0.31 0.06 0.42 -0.51 4.44 4.11 1n2oA1 PRO 8 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 1n2oA1 PRO 8 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 1n2oA1 PRO 8 HG2 0.06 0.03 0.06 -0.04 2.03 2.14 1n2oA1 PRO 8 HG3 0.20 0.07 -0.00 -0.04 2.03 2.26 1n2oA1 PRO 8 HD2 -0.06 0.04 0.21 -0.04 3.68 3.83 1n2oA1 PRO 8 HD3 -0.19 0.40 0.22 -0.04 3.65 4.03 1n2oA1 GLY 9 H -0.00 0.15 0.15 -0.55 8.43 8.18 1n2oA1 GLY 9 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 1n2oA1 GLY 9 HA3 -0.02 0.03 0.33 -0.51 4.01 3.83 1n2oA1 GLU 10 H -0.12 0.32 -0.50 -0.55 8.60 7.75 1n2oA1 GLU 10 HA -0.04 0.17 0.91 -0.75 4.29 4.57 1n2oA1 GLU 10 HB2 -0.08 0.03 -0.12 -0.04 2.09 1.88 1n2oA1 GLU 10 HB3 -0.06 -0.10 0.06 -0.04 1.99 1.84 1n2oA1 GLU 10 HG2 -0.06 0.02 -0.21 -0.04 2.34 2.05 1n2oA1 GLU 10 HG3 -0.07 0.26 -0.25 -0.04 2.34 2.24 1n2oA1 LEU 11 H -0.04 0.06 0.10 -0.55 8.37 7.95 1n2oA1 LEU 11 HA 0.00 0.25 0.59 -0.75 4.35 4.43 1n2oA1 LEU 11 HB2 -0.01 0.06 0.02 -0.04 1.64 1.67 1n2oA1 LEU 11 HB3 -0.03 -0.10 0.12 -0.04 1.64 1.59 1n2oA1 LEU 11 HG -0.03 -0.07 -0.54 -0.04 1.64 0.96 1n2oA1 LEU 11 HD13 0.02 0.01 -0.43 -0.04 0.93 0.49 1n2oA1 LEU 11 HD23 -0.01 -0.04 -0.11 -0.04 0.89 0.69 1n2oA1 ASN 12 H 0.02 0.94 0.24 -0.55 8.53 9.19 1n2oA1 ASN 12 HA -0.15 0.03 0.78 -0.75 4.76 4.67 1n2oA1 ASN 12 HB2 0.18 0.14 0.34 -0.04 2.88 3.49 1n2oA1 ASN 12 HB3 -0.25 -0.01 0.06 -0.04 2.79 2.55 1n2oA1 ASN 12 HD21 -0.41 0.36 0.05 -0.04 7.03 6.98 1n2oA1 ASN 12 HD22 -0.04 0.53 0.26 -0.04 7.74 8.45 1n2oA1 VAL 13 H -0.25 0.18 0.16 -0.55 8.24 7.78 1n2oA1 VAL 13 HA -0.11 0.24 0.97 -0.75 4.13 4.47 1n2oA1 VAL 13 HB -0.09 -0.03 0.11 -0.04 2.12 2.08 1n2oA1 VAL 13 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.74 1n2oA1 VAL 13 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.71 1n2oA1 TYR 14 H 0.13 0.81 0.42 -0.55 8.29 9.10 1n2oA1 TYR 14 HA 0.10 0.14 1.03 -0.75 4.56 5.07 1n2oA1 TYR 14 HB2 0.19 0.02 0.04 -0.04 3.06 3.28 1n2oA1 TYR 14 HB3 0.12 -0.11 0.01 -0.04 2.98 2.96 1n2oA1 TYR 14 HD2 0.08 -0.04 -0.06 -0.04 7.15 7.09 1n2oA1 TYR 14 HE2 0.11 0.08 -0.02 -0.04 6.85 6.98 1n2oA1 SER 15 H 0.20 0.07 0.18 -0.55 8.46 8.36 1n2oA1 SER 15 HA 0.07 0.19 0.65 -0.75 4.49 4.64 1n2oA1 SER 15 HB2 0.08 -0.04 0.09 -0.04 3.95 4.04 1n2oA1 SER 15 HB3 0.05 -0.07 0.03 -0.04 3.93 3.90 1n2oA1 ALA 16 H 0.19 -0.00 0.14 -0.55 8.40 8.17 1n2oA1 ALA 16 HA 0.12 0.22 0.71 -0.75 4.34 4.64 1n2oA1 ALA 16 HB3 0.08 0.01 0.14 -0.04 1.41 1.59 1n2oA1 PRO 17 HA -0.06 0.10 0.36 -0.51 4.44 4.33 1n2oA1 PRO 17 HB2 0.01 -0.01 0.09 -0.04 2.28 2.33 1n2oA1 PRO 17 HB3 0.02 0.11 0.06 -0.04 2.02 2.17 1n2oA1 PRO 17 HG2 0.04 0.26 0.07 -0.04 2.03 2.36 1n2oA1 PRO 17 HG3 0.26 0.05 0.01 -0.04 2.03 2.32 1n2oA1 PRO 17 HD2 0.07 0.06 0.26 -0.04 3.68 4.03 1n2oA1 PRO 17 HD3 0.13 0.25 0.32 -0.04 3.65 4.31 1n2oA1 GLY 18 H -0.00 0.12 -0.15 -0.55 8.43 7.85 1n2oA1 GLY 18 HA2 -0.07 0.15 0.36 -0.51 4.01 3.94 1n2oA1 GLY 18 HA3 -0.04 0.04 0.25 -0.51 4.01 3.76 1n2oA1 ASP 19 H -0.03 0.10 -0.39 -0.55 8.40 7.54 1n2oA1 ASP 19 HA -0.12 0.10 0.50 -0.75 4.63 4.36 1n2oA1 ASP 19 HB2 0.04 0.05 0.16 -0.04 2.71 2.92 1n2oA1 ASP 19 HB3 -0.09 0.07 -0.00 -0.04 2.70 2.64 1n2oA1 VAL 20 H -0.24 0.34 -0.08 -0.55 8.24 7.71 1n2oA1 VAL 20 HA -0.64 0.07 0.41 -0.75 4.13 3.21 1n2oA1 VAL 20 HB -0.22 -0.07 -0.02 -0.04 2.12 1.77 1n2oA1 VAL 20 HG13 -1.09 0.04 -0.11 -0.04 0.97 -0.23 1n2oA1 VAL 20 HG23 -0.24 0.01 -0.11 -0.04 0.95 0.57 1n2oA1 ALA 21 H -0.26 0.45 -0.25 -0.55 8.40 7.79 1n2oA1 ALA 21 HA -0.20 0.27 0.44 -0.75 4.34 4.10 1n2oA1 ALA 21 HB3 -0.14 -0.02 0.10 -0.04 1.41 1.31 1n2oA1 ASP 22 H -0.17 0.43 -0.16 -0.55 8.40 7.96 1n2oA1 ASP 22 HA -0.11 0.02 0.42 -0.75 4.63 4.21 1n2oA1 ASP 22 HB2 -0.13 0.07 0.19 -0.04 2.71 2.80 1n2oA1 ASP 22 HB3 -0.09 -0.04 0.01 -0.04 2.70 2.53 1n2oA1 VAL 23 H -0.27 0.55 -0.08 -0.55 8.24 7.89 1n2oA1 VAL 23 HA -0.17 0.03 0.40 -0.75 4.13 3.63 1n2oA1 VAL 23 HB -0.45 0.04 0.10 -0.04 2.12 1.77 1n2oA1 VAL 23 HG13 -0.25 -0.01 -0.19 -0.04 0.97 0.48 1n2oA1 VAL 23 HG23 -0.25 0.04 -0.02 -0.04 0.95 0.68 1n2oA1 SER 24 H -0.23 0.66 -0.20 -0.55 8.46 8.14 1n2oA1 SER 24 HA -0.18 -0.05 0.36 -0.75 4.49 3.87 1n2oA1 SER 24 HB2 -0.17 -0.10 0.09 -0.04 3.95 3.74 1n2oA1 SER 24 HB3 -0.16 0.12 0.16 -0.04 3.93 4.01 1n2oA1 ARG 25 H -0.13 0.54 -0.21 -0.55 8.46 8.11 1n2oA1 ARG 25 HA -0.08 0.05 0.44 -0.75 4.34 3.99 1n2oA1 ARG 25 HB2 -0.09 0.10 0.15 -0.04 1.90 2.03 1n2oA1 ARG 25 HB3 -0.09 0.09 0.23 -0.04 1.80 2.00 1n2oA1 ARG 25 HG2 -0.06 -0.05 -0.15 -0.04 1.67 1.37 1n2oA1 ARG 25 HG3 -0.06 -0.01 0.04 -0.04 1.67 1.60 1n2oA1 ARG 25 HD2 -0.05 0.00 -0.00 -0.04 3.22 3.13 1n2oA1 ARG 25 HD3 -0.06 -0.00 0.02 -0.04 3.22 3.13 1n2oA1 ALA 26 H -0.11 0.61 -0.09 -0.55 8.40 8.26 1n2oA1 ALA 26 HA -0.06 -0.03 0.43 -0.75 4.34 3.91 1n2oA1 ALA 26 HB3 -0.08 0.01 0.11 -0.04 1.41 1.40 1n2oA1 LEU 27 H -0.17 0.65 -0.09 -0.55 8.37 8.21 1n2oA1 LEU 27 HA -0.13 -0.03 0.44 -0.75 4.35 3.88 1n2oA1 LEU 27 HB2 -0.21 0.13 0.10 -0.04 1.64 1.62 1n2oA1 LEU 27 HB3 -0.17 -0.02 -0.04 -0.04 1.64 1.36 1n2oA1 LEU 27 HG -0.50 0.10 -0.01 -0.04 1.64 1.20 1n2oA1 LEU 27 HD13 -0.71 -0.02 -0.12 -0.04 0.93 0.03 1n2oA1 LEU 27 HD23 -0.41 -0.03 -0.04 -0.04 0.89 0.37 1n2oA1 ARG 28 H -0.09 0.50 -0.24 -0.55 8.46 8.07 1n2oA1 ARG 28 HA -0.05 0.24 0.45 -0.75 4.34 4.22 1n2oA1 ARG 28 HB2 -0.06 0.14 0.21 -0.04 1.90 2.15 1n2oA1 ARG 28 HB3 -0.04 -0.10 0.01 -0.04 1.80 1.62 1n2oA1 ARG 28 HG2 -0.04 -0.10 0.12 -0.04 1.67 1.62 1n2oA1 ARG 28 HG3 -0.06 0.08 0.11 -0.04 1.67 1.76 1n2oA1 ARG 28 HD2 -0.04 -0.10 0.05 -0.04 3.22 3.09 1n2oA1 ARG 28 HD3 -0.04 -0.00 0.12 -0.04 3.22 3.26 1n2oA1 LEU 29 H -0.05 0.42 -0.18 -0.55 8.37 8.01 1n2oA1 LEU 29 HA -0.03 0.01 0.44 -0.75 4.35 4.01 1n2oA1 LEU 29 HB2 -0.04 0.19 0.21 -0.04 1.64 1.96 1n2oA1 LEU 29 HB3 -0.03 -0.09 0.02 -0.04 1.64 1.51 1n2oA1 LEU 29 HG -0.04 0.19 0.08 -0.04 1.64 1.83 1n2oA1 LEU 29 HD13 -0.03 -0.04 -0.00 -0.04 0.93 0.82 1n2oA1 LEU 29 HD23 -0.03 -0.03 0.04 -0.04 0.89 0.84 1n2oA1 THR 30 H -0.04 0.38 -0.27 -0.55 8.28 7.79 1n2oA1 THR 30 HA -0.01 0.02 0.46 -0.75 4.39 4.10 1n2oA1 THR 30 HB -0.01 -0.08 0.17 -0.04 4.32 4.36 1n2oA1 THR 30 HG23 -0.02 0.07 0.07 -0.04 1.22 1.29 1n2oA1 GLY 31 H -0.02 0.48 -0.88 -0.55 8.43 7.45 1n2oA1 GLY 31 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 1n2oA1 GLY 31 HA3 -0.01 0.01 0.53 -0.51 4.01 4.03 1n2oA1 ARG 32 H -0.03 0.28 -0.24 -0.55 8.46 7.92 1n2oA1 ARG 32 HA -0.01 0.13 0.61 -0.75 4.34 4.32 1n2oA1 ARG 32 HB2 -0.05 0.03 -0.01 -0.04 1.90 1.83 1n2oA1 ARG 32 HB3 -0.02 -0.03 -0.22 -0.04 1.80 1.50 1n2oA1 ARG 32 HG2 0.01 0.00 -0.11 -0.04 1.67 1.52 1n2oA1 ARG 32 HG3 -0.01 0.02 -0.08 -0.04 1.67 1.56 1n2oA1 ARG 32 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.11 1n2oA1 ARG 32 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1n2oA1 ARG 33 H 0.00 0.73 0.42 -0.55 8.46 9.06 1n2oA1 ARG 33 HA -0.01 0.04 0.60 -0.75 4.34 4.22 1n2oA1 ARG 33 HB2 0.02 0.05 0.09 -0.04 1.90 2.02 1n2oA1 ARG 33 HB3 0.02 -0.08 -0.01 -0.04 1.80 1.70 1n2oA1 ARG 33 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 1n2oA1 ARG 33 HG3 0.00 0.15 0.05 -0.04 1.67 1.84 1n2oA1 ARG 33 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.13 1n2oA1 ARG 33 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 1n2oA1 VAL 34 H -0.01 0.15 0.26 -0.55 8.24 8.09 1n2oA1 VAL 34 HA -0.01 0.21 0.84 -0.75 4.13 4.42 1n2oA1 VAL 34 HB -0.02 -0.01 0.20 -0.04 2.12 2.25 1n2oA1 VAL 34 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 1n2oA1 VAL 34 HG23 -0.07 0.04 0.01 -0.04 0.95 0.89 1n2oA1 MET 35 H 0.03 0.72 0.45 -0.55 8.47 9.11 1n2oA1 MET 35 HA 0.17 0.16 0.93 -0.75 4.52 5.03 1n2oA1 MET 35 HB2 0.00 -0.09 0.08 -0.04 2.15 2.11 1n2oA1 MET 35 HB3 0.14 -0.04 -0.00 -0.04 2.03 2.08 1n2oA1 MET 35 HG2 0.06 0.06 -0.14 -0.04 2.63 2.57 1n2oA1 MET 35 HG3 0.02 0.26 -0.07 -0.04 2.56 2.74 1n2oA1 MET 35 HE3 0.08 -0.02 -0.37 -0.04 2.10 1.75 1n2oA1 LEU 36 H 0.17 0.65 0.40 -0.55 8.37 9.05 1n2oA1 LEU 36 HA 0.05 0.31 1.12 -0.75 4.35 5.08 1n2oA1 LEU 36 HB2 0.03 0.04 -0.08 -0.04 1.64 1.60 1n2oA1 LEU 36 HB3 0.05 0.03 0.14 -0.04 1.64 1.81 1n2oA1 LEU 36 HG 0.01 -0.06 -0.31 -0.04 1.64 1.24 1n2oA1 LEU 36 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 1n2oA1 LEU 36 HD23 0.05 0.00 -0.18 -0.04 0.89 0.72 1n2oA1 VAL 37 H 0.02 0.74 0.34 -0.55 8.24 8.79 1n2oA1 VAL 37 HA -0.04 0.24 1.04 -0.75 4.13 4.61 1n2oA1 VAL 37 HB -0.02 -0.04 0.19 -0.04 2.12 2.20 1n2oA1 VAL 37 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1n2oA1 VAL 37 HG23 -0.12 -0.00 -0.26 -0.04 0.95 0.53 1n2oA1 PRO 38 HA 0.06 0.02 0.70 -0.51 4.44 4.72 1n2oA1 PRO 38 HB2 0.15 -0.03 0.02 -0.04 2.28 2.39 1n2oA1 PRO 38 HB3 0.14 0.03 0.02 -0.04 2.02 2.17 1n2oA1 PRO 38 HG2 -0.06 0.03 -0.01 -0.04 2.03 1.95 1n2oA1 PRO 38 HG3 0.01 0.03 -0.09 -0.04 2.03 1.94 1n2oA1 PRO 38 HD2 -0.62 0.22 0.26 -0.04 3.68 3.50 1n2oA1 PRO 38 HD3 -0.24 0.26 -0.04 -0.04 3.65 3.59 1n2oA1 THR 39 H 0.07 0.50 0.34 -0.55 8.28 8.65 1n2oA1 THR 39 HA 0.11 0.15 0.86 -0.75 4.39 4.76 1n2oA1 THR 39 HB -0.17 -0.11 0.14 -0.04 4.32 4.14 1n2oA1 THR 39 HG23 0.00 0.08 -0.28 -0.04 1.22 0.98 1n2oA1 MET 40 H 0.04 0.18 0.15 -0.55 8.47 8.29 1n2oA1 MET 40 HA 0.03 0.27 0.76 -0.75 4.52 4.83 1n2oA1 MET 40 HB2 0.07 0.01 0.04 -0.04 2.15 2.22 1n2oA1 MET 40 HB3 0.03 -0.02 0.11 -0.04 2.03 2.10 1n2oA1 MET 40 HG2 0.08 0.19 0.03 -0.04 2.63 2.88 1n2oA1 MET 40 HG3 0.12 -0.06 -0.11 -0.04 2.56 2.47 1n2oA1 MET 40 HE3 0.06 0.00 0.02 -0.04 2.10 2.14 1n2oA1 GLY 41 H -0.10 0.04 -0.17 -0.55 8.43 7.65 1n2oA1 GLY 41 HA2 -0.11 0.01 0.24 -0.51 4.01 3.64 1n2oA1 GLY 41 HA3 -0.05 0.16 0.53 -0.51 4.01 4.13 1n2oA1 ALA 42 H -0.05 0.12 0.10 -0.55 8.40 8.03 1n2oA1 ALA 42 HA -0.01 0.02 0.30 -0.75 4.34 3.90 1n2oA1 ALA 42 HB3 0.04 0.05 0.01 -0.04 1.41 1.47 1n2oA1 LEU 43 H -0.12 -0.03 -0.15 -0.55 8.37 7.52 1n2oA1 LEU 43 HA -0.51 0.05 0.27 -0.75 4.35 3.40 1n2oA1 LEU 43 HB2 -0.07 0.02 -0.03 -0.04 1.64 1.51 1n2oA1 LEU 43 HB3 -0.13 0.05 -0.02 -0.04 1.64 1.50 1n2oA1 LEU 43 HG -0.15 -0.16 -0.02 -0.04 1.64 1.27 1n2oA1 LEU 43 HD13 -0.08 0.05 -0.06 -0.04 0.93 0.80 1n2oA1 LEU 43 HD23 -0.49 0.04 -0.15 -0.04 0.89 0.25 1n2oA1 HIS 44 H 0.20 0.06 0.20 -0.55 8.41 8.33 1n2oA1 HIS 44 HA 0.07 0.27 0.61 -0.75 4.63 4.83 1n2oA1 HIS 44 HB2 0.03 -0.12 0.15 -0.04 3.26 3.28 1n2oA1 HIS 44 HB3 0.05 0.19 -0.03 -0.04 3.20 3.37 1n2oA1 HIS 44 HD2 0.09 0.15 -0.08 -0.04 6.97 7.08 1n2oA1 HIS 44 HE1 -0.25 0.10 -0.05 -0.04 7.75 7.50 1n2oA1 GLU 45 H 0.18 0.23 0.11 -0.55 8.60 8.57 1n2oA1 GLU 45 HA 0.09 0.13 0.35 -0.75 4.29 4.10 1n2oA1 GLU 45 HB2 0.06 0.04 0.12 -0.04 2.09 2.27 1n2oA1 GLU 45 HB3 0.06 -0.01 0.00 -0.04 1.99 2.00 1n2oA1 GLU 45 HG2 0.03 0.06 -0.02 -0.04 2.34 2.36 1n2oA1 GLU 45 HG3 0.04 0.01 -0.06 -0.04 2.34 2.29 1n2oA1 GLY 46 H 0.53 0.05 -0.26 -0.55 8.43 8.21 1n2oA1 GLY 46 HA2 0.07 0.12 0.43 -0.51 4.01 4.11 1n2oA1 GLY 46 HA3 0.16 0.06 0.29 -0.51 4.01 4.01 1n2oA1 HIS 47 H -0.18 0.10 -0.16 -0.55 8.41 7.62 1n2oA1 HIS 47 HA -0.03 0.10 0.45 -0.75 4.63 4.40 1n2oA1 HIS 47 HB2 -0.13 0.08 0.07 -0.04 3.26 3.25 1n2oA1 HIS 47 HB3 -0.08 0.07 0.01 -0.04 3.20 3.17 1n2oA1 HIS 47 HD2 -0.05 0.11 0.02 -0.04 6.97 7.01 1n2oA1 HIS 47 HE1 -0.43 0.17 -0.00 -0.04 7.75 7.45 1n2oA1 LEU 48 H 0.08 0.27 -0.26 -0.55 8.37 7.91 1n2oA1 LEU 48 HA 0.02 0.07 0.43 -0.75 4.35 4.13 1n2oA1 LEU 48 HB2 0.04 0.08 0.07 -0.04 1.64 1.79 1n2oA1 LEU 48 HB3 0.02 0.06 0.03 -0.04 1.64 1.71 1n2oA1 LEU 48 HG 0.06 0.10 -0.18 -0.04 1.64 1.59 1n2oA1 LEU 48 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.78 1n2oA1 LEU 48 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.68 1n2oA1 ALA 49 H 0.04 0.34 -0.39 -0.55 8.40 7.84 1n2oA1 ALA 49 HA 0.01 0.07 0.43 -0.75 4.34 4.09 1n2oA1 ALA 49 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 1n2oA1 LEU 50 H 0.02 0.24 -0.28 -0.55 8.37 7.81 1n2oA1 LEU 50 HA 0.02 0.06 0.40 -0.75 4.35 4.08 1n2oA1 LEU 50 HB2 0.01 0.11 0.10 -0.04 1.64 1.83 1n2oA1 LEU 50 HB3 0.02 0.03 -0.07 -0.04 1.64 1.58 1n2oA1 LEU 50 HG 0.04 0.06 0.06 -0.04 1.64 1.75 1n2oA1 LEU 50 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.89 1n2oA1 LEU 50 HD23 0.10 -0.02 -0.22 -0.04 0.89 0.71 1n2oA1 VAL 51 H -0.03 0.41 -0.14 -0.55 8.24 7.92 1n2oA1 VAL 51 HA -0.16 0.03 0.29 -0.75 4.13 3.55 1n2oA1 VAL 51 HB -0.03 0.09 0.14 -0.04 2.12 2.28 1n2oA1 VAL 51 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.68 1n2oA1 VAL 51 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.86 1n2oA1 ARG 52 H -0.05 0.47 -0.24 -0.55 8.46 8.08 1n2oA1 ARG 52 HA -0.06 0.08 0.39 -0.75 4.34 3.99 1n2oA1 ARG 52 HB2 -0.02 0.02 0.10 -0.04 1.90 1.96 1n2oA1 ARG 52 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.71 1n2oA1 ARG 52 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 1n2oA1 ARG 52 HG3 -0.02 0.16 0.08 -0.04 1.67 1.85 1n2oA1 ARG 52 HD2 0.00 -0.06 -0.12 -0.04 3.22 3.01 1n2oA1 ARG 52 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1n2oA1 ALA 53 H -0.10 0.39 -0.33 -0.55 8.40 7.82 1n2oA1 ALA 53 HA -0.02 0.02 0.41 -0.75 4.34 4.00 1n2oA1 ALA 53 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1n2oA1 ALA 54 H -0.53 0.48 -0.25 -0.55 8.40 7.56 1n2oA1 ALA 54 HA -0.76 0.00 0.32 -0.75 4.34 3.15 1n2oA1 ALA 54 HB3 -0.72 0.00 -0.02 -0.04 1.41 0.64 1n2oA1 LYS 55 H -0.17 0.55 -0.14 -0.55 8.42 8.10 1n2oA1 LYS 55 HA -0.05 0.02 0.34 -0.75 4.32 3.88 1n2oA1 LYS 55 HB2 -0.06 0.01 0.15 -0.04 1.87 1.92 1n2oA1 LYS 55 HB3 -0.03 -0.02 -0.09 -0.04 1.79 1.61 1n2oA1 LYS 55 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 1n2oA1 LYS 55 HG3 -0.05 -0.03 -0.05 -0.04 1.46 1.29 1n2oA1 LYS 55 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 1n2oA1 LYS 55 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1n2oA1 LYS 55 HE2 -0.01 -0.02 -0.15 -0.04 2.99 2.77 1n2oA1 LYS 55 HE3 -0.01 0.02 0.05 -0.04 2.99 3.01 1n2oA1 ARG 56 H -0.05 0.43 -0.30 -0.55 8.46 7.99 1n2oA1 ARG 56 HA -0.00 -0.04 0.28 -0.75 4.34 3.82 1n2oA1 ARG 56 HB2 0.01 0.20 0.08 -0.04 1.90 2.15 1n2oA1 ARG 56 HB3 0.02 -0.11 0.01 -0.04 1.80 1.68 1n2oA1 ARG 56 HG2 0.00 -0.09 0.04 -0.04 1.67 1.58 1n2oA1 ARG 56 HG3 -0.01 0.20 0.08 -0.04 1.67 1.90 1n2oA1 ARG 56 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 1n2oA1 ARG 56 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.12 1n2oA1 VAL 57 H 0.00 0.36 -0.74 -0.55 8.24 7.32 1n2oA1 VAL 57 HA 0.04 -0.01 0.47 -0.75 4.13 3.88 1n2oA1 VAL 57 HB 0.05 0.10 0.04 -0.04 2.12 2.27 1n2oA1 VAL 57 HG13 0.06 -0.05 -0.19 -0.04 0.97 0.74 1n2oA1 VAL 57 HG23 0.16 0.00 -0.04 -0.04 0.95 1.03 1n2oA1 PRO 58 HA 0.01 0.03 0.36 -0.51 4.44 4.33 1n2oA1 PRO 58 HB2 0.02 -0.13 0.15 -0.04 2.28 2.28 1n2oA1 PRO 58 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 1n2oA1 PRO 58 HG2 0.02 -0.03 0.10 -0.04 2.03 2.08 1n2oA1 PRO 58 HG3 0.02 0.03 0.16 -0.04 2.03 2.20 1n2oA1 PRO 58 HD2 0.03 0.03 0.13 -0.04 3.68 3.83 1n2oA1 PRO 58 HD3 0.03 0.26 0.34 -0.04 3.65 4.24 1n2oA1 GLY 59 H 0.02 0.07 -0.01 -0.55 8.43 7.96 1n2oA1 GLY 59 HA2 0.01 0.19 0.90 -0.51 4.01 4.60 1n2oA1 GLY 59 HA3 0.01 -0.02 0.44 -0.51 4.01 3.93 1n2oA1 SER 60 H 0.01 0.45 0.01 -0.55 8.46 8.38 1n2oA1 SER 60 HA 0.01 0.29 1.15 -0.75 4.49 5.18 1n2oA1 SER 60 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 1n2oA1 SER 60 HB3 0.03 -0.10 -0.15 -0.04 3.93 3.67 1n2oA1 VAL 61 H 0.00 0.65 0.25 -0.55 8.24 8.59 1n2oA1 VAL 61 HA 0.04 0.10 0.81 -0.75 4.13 4.32 1n2oA1 VAL 61 HB -0.02 0.03 -0.09 -0.04 2.12 2.00 1n2oA1 VAL 61 HG13 -0.07 0.02 -0.14 -0.04 0.97 0.74 1n2oA1 VAL 61 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.78 1n2oA1 VAL 62 H 0.03 0.11 0.14 -0.55 8.24 7.97 1n2oA1 VAL 62 HA -0.00 0.24 1.04 -0.75 4.13 4.66 1n2oA1 VAL 62 HB -0.01 -0.10 0.12 -0.04 2.12 2.09 1n2oA1 VAL 62 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.64 1n2oA1 VAL 62 HG23 -0.06 0.04 -0.27 -0.04 0.95 0.62 1n2oA1 VAL 63 H 0.02 0.94 0.38 -0.55 8.24 9.03 1n2oA1 VAL 63 HA 0.07 0.21 0.93 -0.75 4.13 4.58 1n2oA1 VAL 63 HB 0.02 0.05 0.16 -0.04 2.12 2.31 1n2oA1 VAL 63 HG13 0.07 -0.04 -0.28 -0.04 0.97 0.67 1n2oA1 VAL 63 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.77 1n2oA1 VAL 64 H 0.07 0.70 0.28 -0.55 8.24 8.75 1n2oA1 VAL 64 HA 0.03 0.23 1.09 -0.75 4.13 4.73 1n2oA1 VAL 64 HB 0.03 -0.03 0.16 -0.04 2.12 2.24 1n2oA1 VAL 64 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1n2oA1 VAL 64 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 1n2oA1 SER 65 H 0.08 0.36 0.18 -0.55 8.46 8.53 1n2oA1 SER 65 HA 0.15 0.15 1.06 -0.75 4.49 5.11 1n2oA1 SER 65 HB2 0.17 0.08 0.05 -0.04 3.95 4.21 1n2oA1 SER 65 HB3 0.28 -0.00 -0.01 -0.04 3.93 4.15 1n2oA1 ILE 66 H 0.01 0.82 0.37 -0.55 8.25 8.90 1n2oA1 ILE 66 HA 0.03 0.16 0.81 -0.75 4.18 4.42 1n2oA1 ILE 66 HB -0.00 0.02 0.09 -0.04 1.89 1.96 1n2oA1 ILE 66 HG12 -0.04 -0.06 -0.17 -0.04 1.49 1.19 1n2oA1 ILE 66 HG13 0.00 0.06 -0.54 -0.04 1.21 0.69 1n2oA1 ILE 66 HG23 -0.02 -0.05 -0.25 -0.04 0.93 0.57 1n2oA1 ILE 66 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 1n2oA1 PHE 67 H 0.11 0.52 0.25 -0.55 8.34 8.67 1n2oA1 PHE 67 HA -0.04 0.05 0.47 -0.75 4.62 4.35 1n2oA1 PHE 67 HB2 -0.11 0.18 -0.15 -0.04 3.15 3.02 1n2oA1 PHE 67 HB3 -0.00 -0.04 -0.14 -0.04 3.06 2.84 1n2oA1 PHE 67 HD2 -0.00 0.10 -0.17 -0.04 7.28 7.17 1n2oA1 PHE 67 HE2 0.15 -0.09 -0.30 -0.04 7.38 7.10 1n2oA1 PHE 67 HZ 0.30 -0.05 -0.06 -0.04 7.32 7.47 1n2oA1 VAL 68 H -0.85 0.25 0.11 -0.55 8.24 7.20 1n2oA1 VAL 68 HA -0.18 0.14 0.87 -0.75 4.13 4.21 1n2oA1 VAL 68 HB -0.26 -0.05 0.09 -0.04 2.12 1.87 1n2oA1 VAL 68 HG13 -0.10 0.06 0.01 -0.04 0.97 0.90 1n2oA1 VAL 68 HG23 -0.08 -0.02 -0.11 -0.04 0.95 0.70 1n2oA1 ASN 69 H -0.08 0.10 0.06 -0.55 8.53 8.07 1n2oA1 ASN 69 HA 0.00 0.09 0.41 -0.75 4.76 4.51 1n2oA1 ASN 69 HB2 0.07 -0.06 0.06 -0.04 2.88 2.91 1n2oA1 ASN 69 HB3 0.11 0.09 -0.06 -0.04 2.79 2.88 1n2oA1 ASN 69 HD21 0.25 0.25 -0.01 -0.04 7.03 7.48 1n2oA1 ASN 69 HD22 0.15 -0.10 -0.08 -0.04 7.74 7.67 1n2oA1 PRO 70 HA -0.26 0.04 0.51 -0.51 4.44 4.23 1n2oA1 PRO 70 HB2 -0.56 -0.06 0.02 -0.04 2.28 1.64 1n2oA1 PRO 70 HB3 -0.34 0.03 0.14 -0.04 2.02 1.81 1n2oA1 PRO 70 HG2 -2.76 -0.01 0.07 -0.04 2.03 -0.71 1n2oA1 PRO 70 HG3 -1.20 0.09 0.06 -0.04 2.03 0.94 1n2oA1 PRO 70 HD2 -0.27 0.10 0.20 -0.04 3.68 3.67 1n2oA1 PRO 70 HD3 -0.06 0.15 0.20 -0.04 3.65 3.90 1n2oA1 MET 71 H -0.15 0.15 0.19 -0.55 8.47 8.11 1n2oA1 MET 71 HA -0.05 0.13 0.36 -0.75 4.52 4.20 1n2oA1 MET 71 HB2 -0.07 0.04 0.10 -0.04 2.15 2.18 1n2oA1 MET 71 HB3 -0.06 -0.02 0.04 -0.04 2.03 1.96 1n2oA1 MET 71 HG2 -0.03 0.01 -0.04 -0.04 2.63 2.53 1n2oA1 MET 71 HG3 -0.02 -0.01 0.02 -0.04 2.56 2.50 1n2oA1 MET 71 HE3 -0.03 -0.00 -0.08 -0.04 2.10 1.95 1n2oA1 GLN 72 H -0.13 0.05 -0.18 -0.55 8.47 7.66 1n2oA1 GLN 72 HA 0.00 0.10 0.34 -0.75 4.36 4.04 1n2oA1 GLN 72 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 1n2oA1 GLN 72 HB3 -0.04 -0.02 0.08 -0.04 2.02 1.99 1n2oA1 GLN 72 HG2 -0.26 -0.14 -0.09 -0.04 2.40 1.87 1n2oA1 GLN 72 HG3 -0.04 0.08 -0.21 -0.04 2.39 2.18 1n2oA1 GLN 72 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1n2oA1 GLN 72 HE22 0.06 0.04 -0.05 -0.04 7.69 7.70 1n2oA1 PHE 73 H 0.00 0.35 -0.78 -0.55 8.34 7.35 1n2oA1 PHE 73 HA -0.05 0.11 0.47 -0.75 4.62 4.40 1n2oA1 PHE 73 HB2 -0.07 0.17 0.02 -0.04 3.15 3.23 1n2oA1 PHE 73 HB3 -0.07 -0.04 -0.01 -0.04 3.06 2.90 1n2oA1 PHE 73 HD2 -0.15 0.01 -0.14 -0.04 7.28 6.96 1n2oA1 PHE 73 HE2 -0.83 0.00 -0.05 -0.04 7.38 6.47 1n2oA1 PHE 73 HZ -0.42 0.00 -0.11 -0.04 7.32 6.75 1n2oA1 GLY 74 H 0.08 0.59 -0.13 -0.55 8.43 8.42 1n2oA1 GLY 74 HA2 0.04 0.02 0.27 -0.51 4.01 3.83 1n2oA1 GLY 74 HA3 0.04 0.07 0.35 -0.51 4.01 3.97 1n2oA1 ALA 75 H 0.09 0.03 -0.34 -0.55 8.40 7.64 1n2oA1 ALA 75 HA 0.06 0.19 0.54 -0.75 4.34 4.37 1n2oA1 ALA 75 HB3 0.05 0.07 -0.19 -0.04 1.41 1.30 1n2oA1 PRO 83 HA -0.02 -0.07 0.24 -0.51 4.44 4.08 1n2oA1 PRO 83 HB2 -0.00 -0.02 0.16 -0.04 2.28 2.38 1n2oA1 PRO 83 HB3 -0.02 -0.02 0.05 -0.04 2.02 2.00 1n2oA1 PRO 83 HG2 -0.02 0.00 0.06 -0.04 2.03 2.03 1n2oA1 PRO 83 HG3 -0.03 -0.01 0.06 -0.04 2.03 2.02 1n2oA1 PRO 83 HD2 0.01 -0.01 0.05 -0.04 3.68 3.69 1n2oA1 PRO 83 HD3 -0.00 0.01 0.08 -0.04 3.65 3.69 1n2oA1 ARG 84 H -0.02 0.22 0.15 -0.55 8.46 8.26 1n2oA1 ARG 84 HA 0.00 0.13 0.56 -0.75 4.34 4.28 1n2oA1 ARG 84 HB2 0.01 -0.10 0.18 -0.04 1.90 1.95 1n2oA1 ARG 84 HB3 0.02 0.17 -0.10 -0.04 1.80 1.85 1n2oA1 ARG 84 HG2 -0.00 0.02 -0.14 -0.04 1.67 1.51 1n2oA1 ARG 84 HG3 -0.01 -0.01 -0.24 -0.04 1.67 1.37 1n2oA1 ARG 84 HD2 0.02 0.07 -0.06 -0.04 3.22 3.21 1n2oA1 ARG 84 HD3 -0.00 0.05 -0.10 -0.04 3.22 3.13 1n2oA1 THR 85 H -0.00 0.15 0.20 -0.55 8.28 8.08 1n2oA1 THR 85 HA -0.01 0.25 0.79 -0.75 4.39 4.67 1n2oA1 THR 85 HB -0.01 0.01 0.13 -0.04 4.32 4.42 1n2oA1 THR 85 HG23 -0.00 0.04 0.02 -0.04 1.22 1.23 1n2oA1 PRO 86 HA -0.02 0.06 0.56 -0.51 4.44 4.53 1n2oA1 PRO 86 HB2 -0.01 0.05 0.02 -0.04 2.28 2.29 1n2oA1 PRO 86 HB3 -0.01 0.11 0.06 -0.04 2.02 2.13 1n2oA1 PRO 86 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1n2oA1 PRO 86 HG3 -0.01 0.13 0.06 -0.04 2.03 2.17 1n2oA1 PRO 86 HD2 -0.01 0.09 0.27 -0.04 3.68 3.99 1n2oA1 PRO 86 HD3 -0.01 0.27 0.23 -0.04 3.65 4.10 1n2oA1 ASP 87 H -0.01 0.14 -0.18 -0.55 8.40 7.80 1n2oA1 ASP 87 HA -0.01 0.10 0.36 -0.75 4.63 4.33 1n2oA1 ASP 87 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1n2oA1 ASP 87 HB3 -0.01 0.08 0.01 -0.04 2.70 2.74 1n2oA1 ASP 88 H -0.01 0.17 -0.12 -0.55 8.40 7.89 1n2oA1 ASP 88 HA -0.01 0.15 0.54 -0.75 4.63 4.55 1n2oA1 ASP 88 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 1n2oA1 ASP 88 HB3 -0.00 0.06 0.03 -0.04 2.70 2.74 1n2oA1 ASP 89 H -0.02 0.14 -0.22 -0.55 8.40 7.75 1n2oA1 ASP 89 HA -0.03 0.04 0.40 -0.75 4.63 4.28 1n2oA1 ASP 89 HB2 -0.03 0.24 0.16 -0.04 2.71 3.04 1n2oA1 ASP 89 HB3 -0.06 0.04 0.00 -0.04 2.70 2.65 1n2oA1 LEU 90 H -0.02 0.48 -0.10 -0.55 8.37 8.18 1n2oA1 LEU 90 HA -0.01 0.06 0.38 -0.75 4.35 4.02 1n2oA1 LEU 90 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 1n2oA1 LEU 90 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.57 1n2oA1 LEU 90 HG -0.01 0.12 -0.03 -0.04 1.64 1.67 1n2oA1 LEU 90 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1n2oA1 LEU 90 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 1n2oA1 ALA 91 H -0.01 0.40 -0.24 -0.55 8.40 8.00 1n2oA1 ALA 91 HA -0.01 0.03 0.35 -0.75 4.34 3.96 1n2oA1 ALA 91 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1n2oA1 GLN 92 H -0.01 0.46 -0.29 -0.55 8.47 8.08 1n2oA1 GLN 92 HA -0.00 0.02 0.34 -0.75 4.36 3.96 1n2oA1 GLN 92 HB2 -0.02 0.15 0.14 -0.04 2.15 2.38 1n2oA1 GLN 92 HB3 -0.00 -0.05 -0.10 -0.04 2.02 1.82 1n2oA1 GLN 92 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.31 1n2oA1 GLN 92 HG3 -0.01 0.17 -0.01 -0.04 2.39 2.50 1n2oA1 GLN 92 HE21 0.03 0.22 -0.26 -0.04 6.97 6.92 1n2oA1 GLN 92 HE22 -0.00 -0.10 -0.13 -0.04 7.69 7.41 1n2oA1 LEU 93 H -0.01 0.52 -0.11 -0.55 8.37 8.22 1n2oA1 LEU 93 HA -0.01 0.00 0.33 -0.75 4.35 3.92 1n2oA1 LEU 93 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 1n2oA1 LEU 93 HB3 -0.00 0.01 -0.07 -0.04 1.64 1.53 1n2oA1 LEU 93 HG -0.02 0.08 0.01 -0.04 1.64 1.67 1n2oA1 LEU 93 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.75 1n2oA1 LEU 93 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1n2oA1 ARG 94 H -0.01 0.64 -0.19 -0.55 8.46 8.35 1n2oA1 ARG 94 HA -0.01 0.07 0.36 -0.75 4.34 4.00 1n2oA1 ARG 94 HB2 -0.02 0.03 0.10 -0.04 1.90 1.97 1n2oA1 ARG 94 HB3 -0.01 0.09 0.14 -0.04 1.80 1.98 1n2oA1 ARG 94 HG2 -0.02 0.03 -0.05 -0.04 1.67 1.59 1n2oA1 ARG 94 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.63 1n2oA1 ARG 94 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1n2oA1 ARG 94 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.16 1n2oA1 ALA 95 H -0.01 0.53 -0.12 -0.55 8.40 8.26 1n2oA1 ALA 95 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1n2oA1 ALA 95 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 1n2oA1 GLU 96 H -0.00 0.35 -0.56 -0.55 8.60 7.84 1n2oA1 GLU 96 HA -0.00 0.09 0.68 -0.75 4.29 4.30 1n2oA1 GLU 96 HB2 -0.01 0.12 0.08 -0.04 2.09 2.24 1n2oA1 GLU 96 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 1n2oA1 GLU 96 HG2 0.00 -0.05 -0.07 -0.04 2.34 2.19 1n2oA1 GLU 96 HG3 -0.00 -0.11 -0.02 -0.04 2.34 2.16 1n2oA1 GLY 97 H -0.00 0.42 -0.34 -0.55 8.43 7.96 1n2oA1 GLY 97 HA2 -0.00 0.06 0.24 -0.51 4.01 3.80 1n2oA1 GLY 97 HA3 -0.00 0.03 0.40 -0.51 4.01 3.93 1n2oA1 VAL 98 H 0.00 0.36 -0.11 -0.55 8.24 7.94 1n2oA1 VAL 98 HA 0.02 0.07 0.53 -0.75 4.13 3.99 1n2oA1 VAL 98 HB 0.01 -0.06 -0.09 -0.04 2.12 1.94 1n2oA1 VAL 98 HG13 0.03 -0.04 -0.16 -0.04 0.97 0.76 1n2oA1 VAL 98 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 1n2oA1 GLU 99 H 0.07 0.13 0.23 -0.55 8.60 8.48 1n2oA1 GLU 99 HA 0.06 0.34 0.67 -0.75 4.29 4.62 1n2oA1 GLU 99 HB2 0.21 -0.04 0.15 -0.04 2.09 2.37 1n2oA1 GLU 99 HB3 0.40 -0.01 0.08 -0.04 1.99 2.42 1n2oA1 GLU 99 HG2 0.06 -0.01 -0.03 -0.04 2.34 2.31 1n2oA1 GLU 99 HG3 0.08 0.10 -0.12 -0.04 2.34 2.37 1n2oA1 ILE 100 H 0.11 0.32 0.13 -0.55 8.25 8.25 1n2oA1 ILE 100 HA 0.17 0.36 1.13 -0.75 4.18 5.08 1n2oA1 ILE 100 HB 0.13 0.04 0.08 -0.04 1.89 2.10 1n2oA1 ILE 100 HG12 0.50 0.08 -0.10 -0.04 1.49 1.92 1n2oA1 ILE 100 HG13 0.33 -0.12 -0.50 -0.04 1.21 0.88 1n2oA1 ILE 100 HG23 0.30 -0.02 -0.19 -0.04 0.93 0.98 1n2oA1 ILE 100 HD13 -0.06 0.00 -0.17 -0.04 0.88 0.60 1n2oA1 ALA 101 H 0.09 0.73 0.35 -0.55 8.40 9.01 1n2oA1 ALA 101 HA 0.10 0.35 0.97 -0.75 4.34 5.01 1n2oA1 ALA 101 HB3 0.03 -0.03 -0.04 -0.04 1.41 1.33 1n2oA1 PHE 102 H 0.22 0.59 0.26 -0.55 8.34 8.86 1n2oA1 PHE 102 HA 0.12 0.25 0.97 -0.75 4.62 5.21 1n2oA1 PHE 102 HB2 0.08 0.02 -0.10 -0.04 3.15 3.11 1n2oA1 PHE 102 HB3 0.04 -0.08 0.10 -0.04 3.06 3.08 1n2oA1 PHE 102 HD2 0.04 0.04 -0.10 -0.04 7.28 7.22 1n2oA1 PHE 102 HE2 -0.05 -0.04 -0.44 -0.04 7.38 6.81 1n2oA1 PHE 102 HZ -0.09 -0.02 -0.11 -0.04 7.32 7.06 1n2oA1 THR 103 H 0.02 0.71 0.20 -0.55 8.28 8.66 1n2oA1 THR 103 HA -0.14 0.33 1.05 -0.75 4.39 4.88 1n2oA1 THR 103 HB -0.02 -0.02 0.11 -0.04 4.32 4.34 1n2oA1 THR 103 HG23 0.00 -0.03 -0.22 -0.04 1.22 0.93 1n2oA1 PRO 104 HA -0.13 0.11 0.70 -0.51 4.44 4.61 1n2oA1 PRO 104 HB2 -0.28 0.02 0.00 -0.04 2.28 1.99 1n2oA1 PRO 104 HB3 -0.53 0.07 0.04 -0.04 2.02 1.55 1n2oA1 PRO 104 HG2 -0.51 -0.01 -0.04 -0.04 2.03 1.43 1n2oA1 PRO 104 HG3 -0.88 0.03 -0.06 -0.04 2.03 1.08 1n2oA1 PRO 104 HD2 -0.45 0.30 0.09 -0.04 3.68 3.58 1n2oA1 PRO 104 HD3 -1.98 0.03 -0.26 -0.04 3.65 1.39 1n2oA1 THR 105 H -0.01 0.09 0.22 -0.55 8.28 8.04 1n2oA1 THR 105 HA 0.09 0.19 0.65 -0.75 4.39 4.57 1n2oA1 THR 105 HB 0.05 -0.07 0.17 -0.04 4.32 4.44 1n2oA1 THR 105 HG23 0.03 0.04 0.07 -0.04 1.22 1.32 1n2oA1 THR 106 H 0.13 0.17 0.19 -0.55 8.28 8.22 1n2oA1 THR 106 HA 0.49 0.15 0.46 -0.75 4.39 4.74 1n2oA1 THR 106 HB 0.06 -0.05 0.18 -0.04 4.32 4.47 1n2oA1 THR 106 HG23 0.06 0.02 -0.04 -0.04 1.22 1.22 1n2oA1 ALA 107 H 0.09 0.05 -0.12 -0.55 8.40 7.87 1n2oA1 ALA 107 HA 0.11 0.17 0.22 -0.75 4.34 4.09 1n2oA1 ALA 107 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1n2oA1 ALA 108 H 0.04 0.00 -0.31 -0.55 8.40 7.59 1n2oA1 ALA 108 HA 0.02 0.11 0.52 -0.75 4.34 4.23 1n2oA1 ALA 108 HB3 0.01 -0.01 0.13 -0.04 1.41 1.49 1n2oA1 MET 109 H -0.03 0.28 -0.31 -0.55 8.47 7.87 1n2oA1 MET 109 HA -0.28 0.09 0.61 -0.75 4.52 4.18 1n2oA1 MET 109 HB2 -0.19 0.03 0.10 -0.04 2.15 2.05 1n2oA1 MET 109 HB3 -0.87 -0.03 -0.03 -0.04 2.03 1.06 1n2oA1 MET 109 HG2 -0.60 0.00 -0.11 -0.04 2.63 1.88 1n2oA1 MET 109 HG3 -1.95 -0.04 -0.10 -0.04 2.56 0.43 1n2oA1 MET 109 HE3 -0.40 -0.01 -0.07 -0.04 2.10 1.58 1n2oA1 TYR 110 H 0.13 0.45 -0.15 -0.55 8.29 8.17 1n2oA1 TYR 110 HA 0.09 0.25 0.96 -0.75 4.56 5.10 1n2oA1 TYR 110 HB2 0.20 -0.00 0.09 -0.04 3.06 3.30 1n2oA1 TYR 110 HB3 0.24 -0.11 0.01 -0.04 2.98 3.08 1n2oA1 TYR 110 HD2 0.21 0.07 -0.06 -0.04 7.15 7.34 1n2oA1 TYR 110 HE2 0.34 -0.02 -0.06 -0.04 6.85 7.07 1n2oA1 PRO 111 HA 0.08 0.05 0.47 -0.51 4.44 4.53 1n2oA1 PRO 111 HB2 0.04 -0.01 -0.04 -0.04 2.28 2.23 1n2oA1 PRO 111 HB3 0.04 -0.03 0.11 -0.04 2.02 2.10 1n2oA1 PRO 111 HG2 0.02 0.00 0.03 -0.04 2.03 2.04 1n2oA1 PRO 111 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 1n2oA1 PRO 111 HD2 0.04 0.05 0.03 -0.04 3.68 3.76 1n2oA1 PRO 111 HD3 -0.01 0.22 -0.66 -0.04 3.65 3.17 1n2oA1 ASP 112 H 0.11 0.18 -0.24 -0.55 8.40 7.90 1n2oA1 ASP 112 HA 0.06 0.18 0.84 -0.75 4.63 4.96 1n2oA1 ASP 112 HB2 0.06 0.03 0.03 -0.04 2.71 2.79 1n2oA1 ASP 112 HB3 0.04 -0.02 0.13 -0.04 2.70 2.81 1n2oA1 GLY 113 H 0.18 0.39 -0.45 -0.55 8.43 8.00 1n2oA1 GLY 113 HA2 0.23 0.04 0.25 -0.51 4.01 4.03 1n2oA1 GLY 113 HA3 0.11 0.09 0.42 -0.51 4.01 4.11 1n2oA1 LEU 114 H -0.09 0.13 0.05 -0.55 8.37 7.92 1n2oA1 LEU 114 HA -0.15 0.11 0.59 -0.75 4.35 4.15 1n2oA1 LEU 114 HB2 -1.73 -0.07 0.06 -0.04 1.64 -0.14 1n2oA1 LEU 114 HB3 -0.56 0.03 0.18 -0.04 1.64 1.24 1n2oA1 LEU 114 HG -0.32 0.07 -0.21 -0.04 1.64 1.15 1n2oA1 LEU 114 HD13 -0.48 -0.00 -0.05 -0.04 0.93 0.36 1n2oA1 LEU 114 HD23 -0.74 -0.01 -0.04 -0.04 0.89 0.06 1n2oA1 ARG 115 H 0.03 0.22 -0.07 -0.55 8.46 8.09 1n2oA1 ARG 115 HA -0.03 0.16 0.74 -0.75 4.34 4.46 1n2oA1 ARG 115 HB2 0.02 0.15 -0.16 -0.04 1.90 1.87 1n2oA1 ARG 115 HB3 0.03 -0.11 0.12 -0.04 1.80 1.79 1n2oA1 ARG 115 HG2 0.00 -0.03 -0.09 -0.04 1.67 1.52 1n2oA1 ARG 115 HG3 0.00 -0.00 -0.02 -0.04 1.67 1.60 1n2oA1 ARG 115 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1n2oA1 ARG 115 HD3 0.02 0.06 -0.01 -0.04 3.22 3.24 1n2oA1 THR 116 H 0.02 0.10 0.11 -0.55 8.28 7.96 1n2oA1 THR 116 HA -0.00 0.10 0.54 -0.75 4.39 4.28 1n2oA1 THR 116 HB 0.01 -0.00 0.07 -0.04 4.32 4.36 1n2oA1 THR 116 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.13 1n2oA1 THR 117 H 0.01 0.20 0.16 -0.55 8.28 8.11 1n2oA1 THR 117 HA 0.05 0.19 0.84 -0.75 4.39 4.72 1n2oA1 THR 117 HB 0.02 -0.02 0.02 -0.04 4.32 4.31 1n2oA1 THR 117 HG23 -0.04 0.03 -0.45 -0.04 1.22 0.71 1n2oA1 VAL 118 H 0.08 0.15 0.11 -0.55 8.24 8.03 1n2oA1 VAL 118 HA 0.16 0.17 0.74 -0.75 4.13 4.44 1n2oA1 VAL 118 HB 0.10 -0.04 -0.01 -0.04 2.12 2.13 1n2oA1 VAL 118 HG13 0.11 -0.01 -0.31 -0.04 0.97 0.73 1n2oA1 VAL 118 HG23 0.23 0.03 -0.15 -0.04 0.95 1.01 1n2oA1 GLN 119 H 0.13 0.21 0.08 -0.55 8.47 8.35 1n2oA1 GLN 119 HA 0.04 0.16 0.81 -0.75 4.36 4.61 1n2oA1 GLN 119 HB2 0.04 -0.01 0.01 -0.04 2.15 2.15 1n2oA1 GLN 119 HB3 0.06 -0.03 0.15 -0.04 2.02 2.16 1n2oA1 GLN 119 HG2 0.03 -0.06 -0.03 -0.04 2.40 2.29 1n2oA1 GLN 119 HG3 0.02 0.22 -0.14 -0.04 2.39 2.46 1n2oA1 GLN 119 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.91 1n2oA1 GLN 119 HE22 0.03 0.07 0.05 -0.04 7.69 7.80 1n2oA1 PRO 120 HA -0.06 0.05 0.40 -0.51 4.44 4.31 1n2oA1 PRO 120 HB2 0.01 0.09 -0.08 -0.04 2.28 2.26 1n2oA1 PRO 120 HB3 -0.04 -0.03 0.02 -0.04 2.02 1.92 1n2oA1 PRO 120 HG2 0.09 -0.09 -0.18 -0.04 2.03 1.81 1n2oA1 PRO 120 HG3 0.04 0.06 -0.23 -0.04 2.03 1.86 1n2oA1 PRO 120 HD2 0.04 0.12 0.12 -0.04 3.68 3.92 1n2oA1 PRO 120 HD3 0.04 0.31 0.22 -0.04 3.65 4.18 1n2oA1 GLY 121 H -0.08 0.05 0.11 -0.55 8.43 7.96 1n2oA1 GLY 121 HA2 -0.03 0.21 0.52 -0.51 4.01 4.20 1n2oA1 GLY 121 HA3 -0.05 0.01 0.35 -0.51 4.01 3.80 1n2oA1 PRO 122 HA -0.00 0.11 0.31 -0.51 4.44 4.35 1n2oA1 PRO 122 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 1n2oA1 PRO 122 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1n2oA1 PRO 122 HG2 -0.02 0.06 0.07 -0.04 2.03 2.11 1n2oA1 PRO 122 HG3 -0.01 0.09 0.10 -0.04 2.03 2.16 1n2oA1 PRO 122 HD2 -0.03 0.08 0.14 -0.04 3.68 3.83 1n2oA1 PRO 122 HD3 -0.02 0.17 0.24 -0.04 3.65 4.00 1n2oA1 LEU 123 H -0.05 0.11 -0.38 -0.55 8.37 7.49 1n2oA1 LEU 123 HA -0.04 0.07 0.32 -0.75 4.35 3.94 1n2oA1 LEU 123 HB2 -0.07 0.05 0.03 -0.04 1.64 1.61 1n2oA1 LEU 123 HB3 -0.11 -0.02 -0.03 -0.04 1.64 1.44 1n2oA1 LEU 123 HG -0.17 -0.03 -0.23 -0.04 1.64 1.17 1n2oA1 LEU 123 HD13 -0.06 -0.00 0.03 -0.04 0.93 0.85 1n2oA1 LEU 123 HD23 -0.13 0.02 -0.09 -0.04 0.89 0.64 1n2oA1 ALA 124 H -0.03 0.54 -0.40 -0.55 8.40 7.97 1n2oA1 ALA 124 HA 0.06 -0.00 0.31 -0.75 4.34 3.96 1n2oA1 ALA 124 HB3 0.10 0.00 -0.02 -0.04 1.41 1.45 1n2oA1 ALA 125 H 0.03 0.48 -0.34 -0.55 8.40 8.03 1n2oA1 ALA 125 HA 0.07 0.21 0.59 -0.75 4.34 4.46 1n2oA1 ALA 125 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1n2oA1 GLU 126 H 0.03 0.31 -0.31 -0.55 8.60 8.08 1n2oA1 GLU 126 HA -0.01 0.19 0.64 -0.75 4.29 4.36 1n2oA1 GLU 126 HB2 -0.03 0.11 0.04 -0.04 2.09 2.17 1n2oA1 GLU 126 HB3 -0.06 -0.10 0.07 -0.04 1.99 1.86 1n2oA1 GLU 126 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 1n2oA1 GLU 126 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.22 1n2oA1 LEU 127 H -0.12 0.16 0.08 -0.55 8.37 7.94 1n2oA1 LEU 127 HA -0.52 0.07 0.30 -0.75 4.35 3.44 1n2oA1 LEU 127 HB2 -0.07 0.03 -0.04 -0.04 1.64 1.52 1n2oA1 LEU 127 HB3 -0.51 -0.00 0.06 -0.04 1.64 1.16 1n2oA1 LEU 127 HG -0.16 -0.03 -0.14 -0.04 1.64 1.27 1n2oA1 LEU 127 HD13 -0.08 0.02 -0.08 -0.04 0.93 0.75 1n2oA1 LEU 127 HD23 -0.49 0.01 -0.03 -0.04 0.89 0.34 1n2oA1 GLU 128 H 0.13 0.09 0.17 -0.55 8.60 8.44 1n2oA1 GLU 128 HA 0.20 0.05 0.37 -0.75 4.29 4.16 1n2oA1 GLU 128 HB2 0.42 -0.00 0.07 -0.04 2.09 2.54 1n2oA1 GLU 128 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1n2oA1 GLU 128 HG2 0.31 -0.06 0.04 -0.04 2.34 2.59 1n2oA1 GLU 128 HG3 0.24 -0.06 0.00 -0.04 2.34 2.49 1n2oA1 GLY 129 H 0.20 0.66 -0.40 -0.55 8.43 8.35 1n2oA1 GLY 129 HA2 0.07 0.07 0.24 -0.51 4.01 3.88 1n2oA1 GLY 129 HA3 0.17 0.33 0.03 -0.51 4.01 4.03 1n2oA1 GLY 130 H 0.06 0.28 -0.73 -0.55 8.43 7.50 1n2oA1 GLY 130 HA2 0.03 0.11 0.33 -0.51 4.01 3.98 1n2oA1 GLY 130 HA3 0.04 -0.03 0.22 -0.51 4.01 3.73 1n2oA1 PRO 131 HA 0.02 0.07 0.45 -0.51 4.44 4.46 1n2oA1 PRO 131 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.17 1n2oA1 PRO 131 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1n2oA1 PRO 131 HG2 0.05 -0.01 -0.00 -0.04 2.03 2.03 1n2oA1 PRO 131 HG3 0.06 0.00 0.00 -0.04 2.03 2.05 1n2oA1 PRO 131 HD2 0.04 0.40 -0.14 -0.04 3.68 3.95 1n2oA1 PRO 131 HD3 0.08 0.12 0.04 -0.04 3.65 3.85 1n2oA1 ARG 132 H 0.01 0.24 -0.58 -0.55 8.46 7.58 1n2oA1 ARG 132 HA 0.00 0.20 0.85 -0.75 4.34 4.63 1n2oA1 ARG 132 HB2 -0.10 0.11 0.12 -0.04 1.90 2.00 1n2oA1 ARG 132 HB3 -0.02 -0.22 0.14 -0.04 1.80 1.67 1n2oA1 ARG 132 HG2 -0.04 0.03 -0.02 -0.04 1.67 1.61 1n2oA1 ARG 132 HG3 -0.04 0.06 -0.49 -0.04 1.67 1.16 1n2oA1 ARG 132 HD2 -0.17 0.01 -0.05 -0.04 3.22 2.97 1n2oA1 ARG 132 HD3 -0.25 -0.07 -0.02 -0.04 3.22 2.85 1n2oA1 PRO 133 HA 0.05 0.22 0.44 -0.51 4.44 4.64 1n2oA1 PRO 133 HB2 0.02 -0.04 0.00 -0.04 2.28 2.23 1n2oA1 PRO 133 HB3 0.03 0.00 0.09 -0.04 2.02 2.09 1n2oA1 PRO 133 HG2 0.02 -0.02 0.05 -0.04 2.03 2.04 1n2oA1 PRO 133 HG3 0.02 0.21 0.08 -0.04 2.03 2.30 1n2oA1 PRO 133 HD2 0.02 0.04 0.12 -0.04 3.68 3.82 1n2oA1 PRO 133 HD3 0.01 0.27 -0.54 -0.04 3.65 3.35 1n2oA1 THR 134 H 0.03 0.14 -0.22 -0.55 8.28 7.68 1n2oA1 THR 134 HA 0.04 0.24 1.01 -0.75 4.39 4.92 1n2oA1 THR 134 HB 0.01 -0.06 0.09 -0.04 4.32 4.32 1n2oA1 THR 134 HG23 0.01 0.02 -0.09 -0.04 1.22 1.13 1n2oA1 HIS 135 H 0.05 0.46 -0.20 -0.55 8.41 8.18 1n2oA1 HIS 135 HA -0.07 -0.10 0.41 -0.75 4.63 4.12 1n2oA1 HIS 135 HB2 -0.17 0.05 0.12 -0.04 3.26 3.23 1n2oA1 HIS 135 HB3 -0.40 0.17 0.12 -0.04 3.20 3.04 1n2oA1 HIS 135 HD2 -1.48 -0.01 -0.15 -0.04 6.97 5.29 1n2oA1 HIS 135 HE1 -0.03 -0.00 -0.04 -0.04 7.75 7.63 1n2oA1 PHE 136 H -0.07 0.33 -0.15 -0.55 8.34 7.90 1n2oA1 PHE 136 HA -0.22 -0.00 0.39 -0.75 4.62 4.03 1n2oA1 PHE 136 HB2 -0.01 0.14 0.05 -0.04 3.15 3.29 1n2oA1 PHE 136 HB3 -0.05 -0.02 -0.01 -0.04 3.06 2.94 1n2oA1 PHE 136 HD2 -0.02 0.12 0.01 -0.04 7.28 7.35 1n2oA1 PHE 136 HE2 0.08 -0.03 -0.08 -0.04 7.38 7.31 1n2oA1 PHE 136 HZ 0.11 -0.12 -0.10 -0.04 7.32 7.17 1n2oA1 ALA 137 H 0.06 0.21 -0.33 -0.55 8.40 7.80 1n2oA1 ALA 137 HA 0.06 0.08 0.41 -0.75 4.34 4.14 1n2oA1 ALA 137 HB3 0.03 0.07 0.13 -0.04 1.41 1.60 1n2oA1 GLY 138 H -0.01 0.44 -0.22 -0.55 8.43 8.10 1n2oA1 GLY 138 HA2 0.07 0.05 0.40 -0.51 4.01 4.02 1n2oA1 GLY 138 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 1n2oA1 VAL 139 H -0.10 0.40 -0.09 -0.55 8.24 7.90 1n2oA1 VAL 139 HA 0.06 0.02 0.41 -0.75 4.13 3.86 1n2oA1 VAL 139 HB 0.07 0.07 0.13 -0.04 2.12 2.35 1n2oA1 VAL 139 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.82 1n2oA1 VAL 139 HG23 -0.29 0.04 -0.02 -0.04 0.95 0.64 1n2oA1 LEU 140 H 0.05 0.76 -0.03 -0.55 8.37 8.61 1n2oA1 LEU 140 HA 0.02 0.01 0.36 -0.75 4.35 3.99 1n2oA1 LEU 140 HB2 0.04 0.10 0.04 -0.04 1.64 1.78 1n2oA1 LEU 140 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 1n2oA1 LEU 140 HG 0.01 0.12 -0.04 -0.04 1.64 1.69 1n2oA1 LEU 140 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.68 1n2oA1 LEU 140 HD23 -0.09 -0.05 -0.19 -0.04 0.89 0.52 1n2oA1 THR 141 H 0.09 0.52 -0.29 -0.55 8.28 8.05 1n2oA1 THR 141 HA 0.12 0.01 0.38 -0.75 4.39 4.15 1n2oA1 THR 141 HB 0.15 0.10 0.19 -0.04 4.32 4.72 1n2oA1 THR 141 HG23 0.19 -0.00 -0.07 -0.04 1.22 1.30 1n2oA1 VAL 142 H 0.17 0.51 -0.10 -0.55 8.24 8.27 1n2oA1 VAL 142 HA 0.14 0.06 0.43 -0.75 4.13 4.00 1n2oA1 VAL 142 HB 0.21 0.09 0.13 -0.04 2.12 2.50 1n2oA1 VAL 142 HG13 0.24 -0.01 -0.20 -0.04 0.97 0.95 1n2oA1 VAL 142 HG23 0.41 0.01 0.01 -0.04 0.95 1.34 1n2oA1 VAL 143 H 0.13 0.66 -0.08 -0.55 8.24 8.40 1n2oA1 VAL 143 HA 0.17 -0.01 0.38 -0.75 4.13 3.92 1n2oA1 VAL 143 HB 0.08 0.05 0.09 -0.04 2.12 2.30 1n2oA1 VAL 143 HG13 0.19 -0.01 -0.16 -0.04 0.97 0.96 1n2oA1 VAL 143 HG23 0.20 0.01 -0.02 -0.04 0.95 1.11 1n2oA1 LEU 144 H 0.10 0.71 -0.17 -0.55 8.37 8.45 1n2oA1 LEU 144 HA 0.09 0.01 0.33 -0.75 4.35 4.03 1n2oA1 LEU 144 HB2 0.15 0.01 0.08 -0.04 1.64 1.84 1n2oA1 LEU 144 HB3 0.10 0.11 0.13 -0.04 1.64 1.95 1n2oA1 LEU 144 HG 0.06 -0.01 -0.26 -0.04 1.64 1.38 1n2oA1 LEU 144 HD13 0.14 -0.01 -0.03 -0.04 0.93 0.99 1n2oA1 LEU 144 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 1n2oA1 LYS 145 H 0.06 0.50 -0.22 -0.55 8.42 8.22 1n2oA1 LYS 145 HA 0.00 0.02 0.39 -0.75 4.32 3.97 1n2oA1 LYS 145 HB2 -0.02 0.08 0.18 -0.04 1.87 2.07 1n2oA1 LYS 145 HB3 -0.07 -0.06 0.04 -0.04 1.79 1.66 1n2oA1 LYS 145 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.38 1n2oA1 LYS 145 HG3 0.03 0.10 0.10 -0.04 1.46 1.65 1n2oA1 LYS 145 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1n2oA1 LYS 145 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.50 1n2oA1 LYS 145 HE2 -0.82 0.00 0.01 -0.04 2.99 2.14 1n2oA1 LYS 145 HE3 -0.32 -0.08 0.04 -0.04 2.99 2.59 1n2oA1 LEU 146 H 0.06 0.61 -0.13 -0.55 8.37 8.36 1n2oA1 LEU 146 HA 0.06 -0.03 0.40 -0.75 4.35 4.03 1n2oA1 LEU 146 HB2 0.11 0.10 0.13 -0.04 1.64 1.94 1n2oA1 LEU 146 HB3 0.11 -0.07 -0.03 -0.04 1.64 1.61 1n2oA1 LEU 146 HG 0.07 0.16 0.00 -0.04 1.64 1.83 1n2oA1 LEU 146 HD13 0.16 -0.04 -0.12 -0.04 0.93 0.89 1n2oA1 LEU 146 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.96 1n2oA1 LEU 147 H 0.06 0.66 -0.18 -0.55 8.37 8.37 1n2oA1 LEU 147 HA 0.03 -0.01 0.36 -0.75 4.35 3.97 1n2oA1 LEU 147 HB2 0.06 0.12 0.10 -0.04 1.64 1.87 1n2oA1 LEU 147 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 1n2oA1 LEU 147 HG 0.11 0.08 -0.02 -0.04 1.64 1.76 1n2oA1 LEU 147 HD13 0.09 -0.03 -0.17 -0.04 0.93 0.78 1n2oA1 LEU 147 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 1n2oA1 GLN 148 H 0.01 0.47 -0.24 -0.55 8.47 8.17 1n2oA1 GLN 148 HA -0.02 0.07 0.45 -0.75 4.36 4.12 1n2oA1 GLN 148 HB2 -0.02 0.05 0.10 -0.04 2.15 2.24 1n2oA1 GLN 148 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.90 1n2oA1 GLN 148 HG2 0.01 0.27 0.01 -0.04 2.40 2.66 1n2oA1 GLN 148 HG3 -0.01 -0.08 -0.04 -0.04 2.39 2.22 1n2oA1 GLN 148 HE21 0.02 -0.01 -0.10 -0.04 6.97 6.85 1n2oA1 GLN 148 HE22 0.04 0.02 -0.08 -0.04 7.69 7.63 1n2oA1 ILE 149 H -0.04 0.44 -0.15 -0.55 8.25 7.95 1n2oA1 ILE 149 HA -0.10 0.01 0.44 -0.75 4.18 3.78 1n2oA1 ILE 149 HB -0.11 0.05 0.16 -0.04 1.89 1.94 1n2oA1 ILE 149 HG12 -0.07 -0.10 -0.00 -0.04 1.49 1.27 1n2oA1 ILE 149 HG13 -0.05 0.12 0.05 -0.04 1.21 1.30 1n2oA1 ILE 149 HG23 -0.41 -0.02 -0.17 -0.04 0.93 0.28 1n2oA1 ILE 149 HD13 0.05 -0.04 -0.10 -0.04 0.88 0.75 1n2oA1 VAL 150 H -0.09 0.57 -0.04 -0.55 8.24 8.14 1n2oA1 VAL 150 HA -0.16 0.07 0.45 -0.75 4.13 3.74 1n2oA1 VAL 150 HB -0.04 0.08 -0.03 -0.04 2.12 2.09 1n2oA1 VAL 150 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.66 1n2oA1 VAL 150 HG23 -0.16 -0.04 -0.10 -0.04 0.95 0.60 1n2oA1 ARG 151 H -0.04 0.37 -0.25 -0.55 8.46 7.99 1n2oA1 ARG 151 HA -0.02 0.12 0.33 -0.75 4.34 4.02 1n2oA1 ARG 151 HB2 -0.06 0.06 -0.23 -0.04 1.90 1.63 1n2oA1 ARG 151 HB3 -0.04 -0.06 0.18 -0.04 1.80 1.84 1n2oA1 ARG 151 HG2 -0.05 0.20 -0.10 -0.04 1.67 1.69 1n2oA1 ARG 151 HG3 -0.05 -0.10 -0.04 -0.04 1.67 1.45 1n2oA1 ARG 151 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 1n2oA1 ARG 151 HD3 -0.02 0.06 0.04 -0.04 3.22 3.25 1n2oA1 PRO 152 HA -0.01 0.11 0.56 -0.51 4.44 4.60 1n2oA1 PRO 152 HB2 0.03 0.10 0.02 -0.04 2.28 2.38 1n2oA1 PRO 152 HB3 0.01 -0.05 -0.22 -0.04 2.02 1.72 1n2oA1 PRO 152 HG2 0.02 0.00 -0.23 -0.04 2.03 1.77 1n2oA1 PRO 152 HG3 0.03 -0.07 -0.12 -0.04 2.03 1.82 1n2oA1 PRO 152 HD2 0.00 0.12 0.11 -0.04 3.68 3.88 1n2oA1 PRO 152 HD3 -0.01 -0.01 -0.13 -0.04 3.65 3.45 1n2oA1 ASP 153 H 0.01 0.53 0.39 -0.55 8.40 8.78 1n2oA1 ASP 153 HA -0.00 0.14 0.68 -0.75 4.63 4.69 1n2oA1 ASP 153 HB2 0.02 0.03 0.12 -0.04 2.71 2.85 1n2oA1 ASP 153 HB3 0.01 -0.06 0.07 -0.04 2.70 2.68 1n2oA1 ARG 154 H 0.04 0.34 0.22 -0.55 8.46 8.52 1n2oA1 ARG 154 HA -0.08 0.25 0.93 -0.75 4.34 4.68 1n2oA1 ARG 154 HB2 0.08 -0.05 -0.03 -0.04 1.90 1.86 1n2oA1 ARG 154 HB3 -0.35 0.01 -0.01 -0.04 1.80 1.41 1n2oA1 ARG 154 HG2 -0.04 0.10 -0.21 -0.04 1.67 1.48 1n2oA1 ARG 154 HG3 0.03 -0.07 -0.36 -0.04 1.67 1.23 1n2oA1 ARG 154 HD2 0.13 0.02 -0.11 -0.04 3.22 3.22 1n2oA1 ARG 154 HD3 -0.06 -0.03 -0.11 -0.04 3.22 2.97 1n2oA1 VAL 155 H -0.18 0.64 0.33 -0.55 8.24 8.48 1n2oA1 VAL 155 HA 0.03 0.26 1.05 -0.75 4.13 4.72 1n2oA1 VAL 155 HB 0.03 0.03 -0.11 -0.04 2.12 2.03 1n2oA1 VAL 155 HG13 0.13 0.00 -0.08 -0.04 0.97 0.98 1n2oA1 VAL 155 HG23 -0.13 -0.00 -0.07 -0.04 0.95 0.71 1n2oA1 PHE 156 H 0.09 0.64 0.38 -0.55 8.34 8.90 1n2oA1 PHE 156 HA -0.05 0.27 1.10 -0.75 4.62 5.19 1n2oA1 PHE 156 HB2 -0.12 -0.03 0.12 -0.04 3.15 3.08 1n2oA1 PHE 156 HB3 -0.05 -0.05 -0.03 -0.04 3.06 2.88 1n2oA1 PHE 156 HD2 -0.03 0.06 -0.13 -0.04 7.28 7.14 1n2oA1 PHE 156 HE2 -0.00 0.02 -0.21 -0.04 7.38 7.14 1n2oA1 PHE 156 HZ -0.00 0.08 -0.16 -0.04 7.32 7.19 1n2oA1 PHE 157 H 0.15 0.70 0.37 -0.55 8.34 9.00 1n2oA1 PHE 157 HA 0.11 0.13 0.86 -0.75 4.62 4.96 1n2oA1 PHE 157 HB2 0.01 0.01 -0.03 -0.04 3.15 3.10 1n2oA1 PHE 157 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.04 1n2oA1 PHE 157 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.13 1n2oA1 PHE 157 HE2 0.05 -0.00 -0.11 -0.04 7.38 7.27 1n2oA1 PHE 157 HZ 0.06 -0.01 -0.08 -0.04 7.32 7.24 1n2oA1 GLY 158 H 0.22 0.12 0.16 -0.55 8.43 8.38 1n2oA1 GLY 158 HA2 0.13 0.23 0.65 -0.51 4.01 4.50 1n2oA1 GLY 158 HA3 0.12 -0.05 0.36 -0.51 4.01 3.92 1n2oA1 GLU 159 H 0.12 0.78 0.21 -0.55 8.60 9.16 1n2oA1 GLU 159 HA 0.15 0.14 0.40 -0.75 4.29 4.23 1n2oA1 GLU 159 HB2 0.12 -0.06 0.03 -0.04 2.09 2.15 1n2oA1 GLU 159 HB3 0.21 -0.01 -0.03 -0.04 1.99 2.12 1n2oA1 GLU 159 HG2 0.18 0.02 -0.11 -0.04 2.34 2.38 1n2oA1 GLU 159 HG3 0.12 0.04 -0.36 -0.04 2.34 2.10 1n2oA1 LYS 160 H 0.11 0.06 -0.28 -0.55 8.42 7.75 1n2oA1 LYS 160 HA 0.09 0.06 0.36 -0.75 4.32 4.08 1n2oA1 LYS 160 HB2 0.08 -0.04 0.12 -0.04 1.87 1.99 1n2oA1 LYS 160 HB3 0.10 -0.01 0.00 -0.04 1.79 1.83 1n2oA1 LYS 160 HG2 0.05 -0.01 0.09 -0.04 1.46 1.55 1n2oA1 LYS 160 HG3 0.04 0.09 0.07 -0.04 1.46 1.63 1n2oA1 LYS 160 HD2 0.07 -0.05 -0.08 -0.04 1.69 1.59 1n2oA1 LYS 160 HD3 0.07 -0.04 -0.15 -0.04 1.68 1.52 1n2oA1 LYS 160 HE2 0.01 -0.01 0.03 -0.04 2.99 2.99 1n2oA1 LYS 160 HE3 0.01 0.08 -0.06 -0.04 2.99 2.98 1n2oA1 ASP 161 H 0.13 0.19 -0.38 -0.55 8.40 7.79 1n2oA1 ASP 161 HA 0.16 0.10 0.60 -0.75 4.63 4.74 1n2oA1 ASP 161 HB2 0.15 0.08 0.13 -0.04 2.71 3.03 1n2oA1 ASP 161 HB3 0.19 -0.07 0.09 -0.04 2.70 2.87 1n2oA1 TYR 162 H 0.25 0.43 -0.27 -0.55 8.29 8.15 1n2oA1 TYR 162 HA 0.03 0.09 0.27 -0.75 4.56 4.20 1n2oA1 TYR 162 HB2 0.05 0.21 0.04 -0.04 3.06 3.31 1n2oA1 TYR 162 HB3 0.04 -0.07 0.00 -0.04 2.98 2.91 1n2oA1 TYR 162 HD2 0.01 0.01 -0.15 -0.04 7.15 6.98 1n2oA1 TYR 162 HE2 -0.00 0.03 -0.10 -0.04 6.85 6.74 1n2oA1 GLN 163 H 0.17 0.12 -0.12 -0.55 8.47 8.09 1n2oA1 GLN 163 HA -0.08 0.13 0.33 -0.75 4.36 3.98 1n2oA1 GLN 163 HB2 0.10 0.01 0.05 -0.04 2.15 2.27 1n2oA1 GLN 163 HB3 0.17 -0.05 -0.00 -0.04 2.02 2.10 1n2oA1 GLN 163 HG2 -0.56 -0.01 -0.22 -0.04 2.40 1.57 1n2oA1 GLN 163 HG3 -0.14 0.05 -0.04 -0.04 2.39 2.22 1n2oA1 GLN 163 HE21 0.12 0.49 -0.03 -0.04 6.97 7.51 1n2oA1 GLN 163 HE22 -0.07 0.16 -0.06 -0.04 7.69 7.67 1n2oA1 GLN 164 H 0.08 0.05 -0.36 -0.55 8.47 7.69 1n2oA1 GLN 164 HA -0.24 0.02 0.31 -0.75 4.36 3.71 1n2oA1 GLN 164 HB2 0.35 -0.05 0.03 -0.04 2.15 2.44 1n2oA1 GLN 164 HB3 0.08 0.23 0.09 -0.04 2.02 2.38 1n2oA1 GLN 164 HG2 -0.19 0.06 -0.31 -0.04 2.40 1.92 1n2oA1 GLN 164 HG3 0.01 -0.04 -0.06 -0.04 2.39 2.26 1n2oA1 GLN 164 HE21 0.25 -0.02 -0.01 -0.04 6.97 7.15 1n2oA1 GLN 164 HE22 0.17 0.04 -0.04 -0.04 7.69 7.82 1n2oA1 LEU 165 H -0.14 0.52 -0.18 -0.55 8.37 8.02 1n2oA1 LEU 165 HA -0.29 0.00 0.30 -0.75 4.35 3.61 1n2oA1 LEU 165 HB2 -0.08 0.08 -0.03 -0.04 1.64 1.56 1n2oA1 LEU 165 HB3 -0.35 0.13 0.10 -0.04 1.64 1.48 1n2oA1 LEU 165 HG -0.23 0.01 -0.27 -0.04 1.64 1.11 1n2oA1 LEU 165 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.71 1n2oA1 LEU 165 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.62 1n2oA1 VAL 166 H -0.37 0.58 -0.17 -0.55 8.24 7.74 1n2oA1 VAL 166 HA -0.24 0.02 0.36 -0.75 4.13 3.52 1n2oA1 VAL 166 HB -0.24 0.06 0.09 -0.04 2.12 1.99 1n2oA1 VAL 166 HG13 -0.13 0.00 -0.15 -0.04 0.97 0.65 1n2oA1 VAL 166 HG23 -0.40 0.04 -0.06 -0.04 0.95 0.49 1n2oA1 LEU 167 H -0.32 0.61 -0.15 -0.55 8.37 7.96 1n2oA1 LEU 167 HA -0.23 -0.01 0.46 -0.75 4.35 3.82 1n2oA1 LEU 167 HB2 -0.44 0.10 0.10 -0.04 1.64 1.36 1n2oA1 LEU 167 HB3 -0.29 -0.06 -0.01 -0.04 1.64 1.24 1n2oA1 LEU 167 HG -0.43 0.10 -0.07 -0.04 1.64 1.20 1n2oA1 LEU 167 HD13 -1.10 -0.02 -0.18 -0.04 0.93 -0.41 1n2oA1 LEU 167 HD23 -0.22 -0.03 -0.08 -0.04 0.89 0.52 1n2oA1 ILE 168 H -0.29 0.61 -0.19 -0.55 8.25 7.84 1n2oA1 ILE 168 HA -0.20 0.00 0.45 -0.75 4.18 3.68 1n2oA1 ILE 168 HB -0.40 0.15 0.09 -0.04 1.89 1.69 1n2oA1 ILE 168 HG12 -0.44 0.25 -0.05 -0.04 1.49 1.20 1n2oA1 ILE 168 HG13 -1.25 -0.04 -0.11 -0.04 1.21 -0.24 1n2oA1 ILE 168 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.54 1n2oA1 ILE 168 HD13 -0.22 -0.02 -0.11 -0.04 0.88 0.49 1n2oA1 ARG 169 H -0.19 0.49 -0.18 -0.55 8.46 8.04 1n2oA1 ARG 169 HA -0.09 0.05 0.43 -0.75 4.34 3.97 1n2oA1 ARG 169 HB2 -0.13 0.15 0.14 -0.04 1.90 2.01 1n2oA1 ARG 169 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.65 1n2oA1 ARG 169 HG2 -0.08 -0.02 0.01 -0.04 1.67 1.54 1n2oA1 ARG 169 HG3 -0.13 0.16 -0.01 -0.04 1.67 1.66 1n2oA1 ARG 169 HD2 -0.10 -0.01 -0.02 -0.04 3.22 3.05 1n2oA1 ARG 169 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.10 1n2oA1 GLN 170 H -0.16 0.39 -0.25 -0.55 8.47 7.91 1n2oA1 GLN 170 HA -0.12 0.04 0.53 -0.75 4.36 4.06 1n2oA1 GLN 170 HB2 -0.17 0.10 0.14 -0.04 2.15 2.17 1n2oA1 GLN 170 HB3 -0.14 -0.07 0.05 -0.04 2.02 1.82 1n2oA1 GLN 170 HG2 -0.11 -0.03 0.03 -0.04 2.40 2.25 1n2oA1 GLN 170 HG3 -0.14 0.37 0.09 -0.04 2.39 2.67 1n2oA1 GLN 170 HE21 -0.09 -0.07 -0.04 -0.04 6.97 6.73 1n2oA1 GLN 170 HE22 -0.09 0.06 -0.03 -0.04 7.69 7.59 1n2oA1 LEU 171 H -0.18 0.47 -0.20 -0.55 8.37 7.91 1n2oA1 LEU 171 HA -0.43 -0.01 0.36 -0.75 4.35 3.51 1n2oA1 LEU 171 HB2 -0.18 -0.04 0.11 -0.04 1.64 1.49 1n2oA1 LEU 171 HB3 -0.13 0.18 0.21 -0.04 1.64 1.86 1n2oA1 LEU 171 HG -0.06 0.02 -0.33 -0.04 1.64 1.23 1n2oA1 LEU 171 HD13 -0.18 -0.02 -0.04 -0.04 0.93 0.64 1n2oA1 LEU 171 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1n2oA1 VAL 172 H -0.10 0.58 -0.12 -0.55 8.24 8.06 1n2oA1 VAL 172 HA -0.00 -0.02 0.31 -0.75 4.13 3.66 1n2oA1 VAL 172 HB -0.05 0.04 0.13 -0.04 2.12 2.20 1n2oA1 VAL 172 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.86 1n2oA1 VAL 172 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 1n2oA1 ALA 173 H -0.08 0.41 -0.28 -0.55 8.40 7.90 1n2oA1 ALA 173 HA -0.02 0.09 0.57 -0.75 4.34 4.23 1n2oA1 ALA 173 HB3 -0.05 -0.02 0.12 -0.04 1.41 1.42 1n2oA1 ASP 174 H -0.14 0.86 0.06 -0.55 8.40 8.64 1n2oA1 ASP 174 HA -0.03 0.00 0.44 -0.75 4.63 4.29 1n2oA1 ASP 174 HB2 -0.41 0.07 0.12 -0.04 2.71 2.45 1n2oA1 ASP 174 HB3 -0.16 -0.06 0.05 -0.04 2.70 2.48 1n2oA1 PHE 175 H -0.03 0.56 -0.23 -0.55 8.34 8.08 1n2oA1 PHE 175 HA -0.01 0.15 0.81 -0.75 4.62 4.82 1n2oA1 PHE 175 HB2 -0.01 0.10 0.01 -0.04 3.15 3.21 1n2oA1 PHE 175 HB3 -0.01 -0.03 0.10 -0.04 3.06 3.08 1n2oA1 PHE 175 HD2 -0.01 0.10 -0.18 -0.04 7.28 7.15 1n2oA1 PHE 175 HE2 -0.00 -0.03 -0.07 -0.04 7.38 7.23 1n2oA1 PHE 175 HZ -0.00 -0.06 -0.03 -0.04 7.32 7.19 1n2oA1 ASN 176 H 0.07 0.31 -0.51 -0.55 8.53 7.86 1n2oA1 ASN 176 HA 0.03 0.08 0.32 -0.75 4.76 4.44 1n2oA1 ASN 176 HB2 0.04 0.10 -0.08 -0.04 2.88 2.90 1n2oA1 ASN 176 HB3 0.02 -0.07 0.15 -0.04 2.79 2.86 1n2oA1 ASN 176 HD21 0.02 -0.06 0.00 -0.04 7.03 6.96 1n2oA1 ASN 176 HD22 0.02 -0.02 0.03 -0.04 7.74 7.72 1n2oA1 LEU 177 H 0.05 0.42 -0.05 -0.55 8.37 8.25 1n2oA1 LEU 177 HA 0.04 0.08 0.47 -0.75 4.35 4.18 1n2oA1 LEU 177 HB2 0.03 -0.07 0.04 -0.04 1.64 1.60 1n2oA1 LEU 177 HB3 0.04 -0.00 -0.09 -0.04 1.64 1.55 1n2oA1 LEU 177 HG 0.11 0.02 -0.13 -0.04 1.64 1.60 1n2oA1 LEU 177 HD13 0.09 -0.03 -0.16 -0.04 0.93 0.79 1n2oA1 LEU 177 HD23 0.12 0.04 -0.16 -0.04 0.89 0.85 1n2oA1 ASP 178 H 0.01 0.16 0.07 -0.55 8.40 8.09 1n2oA1 ASP 178 HA 0.00 0.11 0.65 -0.75 4.63 4.64 1n2oA1 ASP 178 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 1n2oA1 ASP 178 HB3 -0.00 0.00 0.21 -0.04 2.70 2.87 1n2oA1 VAL 179 H -0.00 0.47 -0.04 -0.55 8.24 8.12 1n2oA1 VAL 179 HA -0.01 0.25 0.52 -0.75 4.13 4.14 1n2oA1 VAL 179 HB 0.01 0.13 -0.28 -0.04 2.12 1.94 1n2oA1 VAL 179 HG13 0.02 -0.06 -0.30 -0.04 0.97 0.59 1n2oA1 VAL 179 HG23 -0.00 0.03 -0.40 -0.04 0.95 0.53 1n2oA1 ALA 180 H -0.04 0.66 0.30 -0.55 8.40 8.78 1n2oA1 ALA 180 HA -0.04 0.09 0.79 -0.75 4.34 4.43 1n2oA1 ALA 180 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 1n2oA1 VAL 181 H -0.05 0.17 0.14 -0.55 8.24 7.96 1n2oA1 VAL 181 HA -0.05 0.23 0.86 -0.75 4.13 4.41 1n2oA1 VAL 181 HB -0.03 -0.04 0.11 -0.04 2.12 2.12 1n2oA1 VAL 181 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 1n2oA1 VAL 181 HG23 0.01 0.03 -0.18 -0.04 0.95 0.76 1n2oA1 VAL 182 H -0.25 0.75 0.32 -0.55 8.24 8.51 1n2oA1 VAL 182 HA -0.10 0.13 0.93 -0.75 4.13 4.33 1n2oA1 VAL 182 HB -0.94 -0.02 0.04 -0.04 2.12 1.15 1n2oA1 VAL 182 HG13 0.04 0.00 -0.21 -0.04 0.97 0.77 1n2oA1 VAL 182 HG23 -0.41 0.02 -0.23 -0.04 0.95 0.29 1n2oA1 GLY 183 H 0.01 0.16 0.13 -0.55 8.43 8.18 1n2oA1 GLY 183 HA2 0.11 0.29 0.78 -0.51 4.01 4.68 1n2oA1 GLY 183 HA3 0.06 -0.05 0.24 -0.51 4.01 3.76 1n2oA1 VAL 184 H 0.13 0.52 0.33 -0.55 8.24 8.67 1n2oA1 VAL 184 HA 0.11 0.25 0.89 -0.75 4.13 4.62 1n2oA1 VAL 184 HB 0.12 -0.14 -0.03 -0.04 2.12 2.03 1n2oA1 VAL 184 HG13 0.08 0.05 -0.18 -0.04 0.97 0.88 1n2oA1 VAL 184 HG23 0.24 0.03 -0.19 -0.04 0.95 0.98 1n2oA1 PRO 185 HA 0.07 -0.05 0.45 -0.51 4.44 4.40 1n2oA1 PRO 185 HB2 0.05 0.05 0.02 -0.04 2.28 2.35 1n2oA1 PRO 185 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1n2oA1 PRO 185 HG2 0.05 0.07 0.07 -0.04 2.03 2.18 1n2oA1 PRO 185 HG3 0.06 0.03 0.05 -0.04 2.03 2.13 1n2oA1 PRO 185 HD2 0.07 0.12 0.18 -0.04 3.68 4.00 1n2oA1 PRO 185 HD3 0.08 0.28 0.23 -0.04 3.65 4.19 1n2oA1 THR 186 H 0.06 0.09 0.17 -0.55 8.28 8.05 1n2oA1 THR 186 HA 0.05 -0.02 0.50 -0.75 4.39 4.17 1n2oA1 THR 186 HB 0.03 0.05 0.08 -0.04 4.32 4.45 1n2oA1 THR 186 HG23 0.03 0.03 0.01 -0.04 1.22 1.25 1n2oA1 VAL 187 H 0.03 0.04 0.26 -0.55 8.24 8.02 1n2oA1 VAL 187 HA 0.02 0.23 0.81 -0.75 4.13 4.44 1n2oA1 VAL 187 HB 0.02 -0.18 0.10 -0.04 2.12 2.02 1n2oA1 VAL 187 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1n2oA1 VAL 187 HG23 0.03 0.06 -0.04 -0.04 0.95 0.96 1n2oA1 ARG 188 H 0.00 0.24 0.14 -0.55 8.46 8.29 1n2oA1 ARG 188 HA -0.02 0.12 1.06 -0.75 4.34 4.75 1n2oA1 ARG 188 HB2 -0.00 0.03 -0.07 -0.04 1.90 1.82 1n2oA1 ARG 188 HB3 -0.01 0.00 -0.34 -0.04 1.80 1.41 1n2oA1 ARG 188 HG2 0.00 -0.04 -0.32 -0.04 1.67 1.27 1n2oA1 ARG 188 HG3 0.01 -0.03 -0.36 -0.04 1.67 1.25 1n2oA1 ARG 188 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1n2oA1 ARG 188 HD3 0.00 0.13 -0.01 -0.04 3.22 3.30 1n2oA1 GLU 189 H -0.03 0.78 0.14 -0.55 8.60 8.94 1n2oA1 GLU 189 HA -0.02 0.08 0.46 -0.75 4.29 4.06 1n2oA1 GLU 189 HB2 -0.02 -0.12 0.06 -0.04 2.09 1.97 1n2oA1 GLU 189 HB3 -0.02 -0.06 0.12 -0.04 1.99 1.99 1n2oA1 GLU 189 HG2 -0.05 0.12 -0.05 -0.04 2.34 2.31 1n2oA1 GLU 189 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.28 1n2oA1 ALA 190 H -0.01 0.14 0.14 -0.55 8.40 8.12 1n2oA1 ALA 190 HA -0.01 0.14 0.30 -0.75 4.34 4.01 1n2oA1 ALA 190 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 1n2oA1 ASP 191 H -0.01 -0.02 -0.27 -0.55 8.40 7.56 1n2oA1 ASP 191 HA -0.01 0.25 0.66 -0.75 4.63 4.78 1n2oA1 ASP 191 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 1n2oA1 ASP 191 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 1n2oA1 GLY 192 H -0.01 0.55 -0.44 -0.55 8.43 7.98 1n2oA1 GLY 192 HA2 -0.00 0.06 0.21 -0.51 4.01 3.77 1n2oA1 GLY 192 HA3 -0.00 0.22 0.84 -0.51 4.01 4.56 1n2oA1 LEU 193 H -0.01 0.00 -0.22 -0.55 8.37 7.59 1n2oA1 LEU 193 HA -0.02 0.06 0.32 -0.75 4.35 3.96 1n2oA1 LEU 193 HB2 -0.02 0.07 -0.02 -0.04 1.64 1.62 1n2oA1 LEU 193 HB3 -0.03 -0.15 0.05 -0.04 1.64 1.47 1n2oA1 LEU 193 HG -0.04 0.20 -0.30 -0.04 1.64 1.46 1n2oA1 LEU 193 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1n2oA1 LEU 193 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1n2oA1 ALA 194 H -0.02 0.11 0.23 -0.55 8.40 8.18 1n2oA1 ALA 194 HA -0.02 0.12 0.59 -0.75 4.34 4.28 1n2oA1 ALA 194 HB3 -0.00 0.01 0.19 -0.04 1.41 1.57 1n2oA1 MET 195 H -0.06 0.60 0.41 -0.55 8.47 8.88 1n2oA1 MET 195 HA -0.16 0.04 0.49 -0.75 4.52 4.14 1n2oA1 MET 195 HB2 -0.12 0.02 0.15 -0.04 2.15 2.16 1n2oA1 MET 195 HB3 -0.41 -0.14 -0.00 -0.04 2.03 1.43 1n2oA1 MET 195 HG2 -0.10 0.02 -0.07 -0.04 2.63 2.43 1n2oA1 MET 195 HG3 -0.06 0.10 -0.29 -0.04 2.56 2.27 1n2oA1 MET 195 HE3 -0.02 0.04 -0.18 -0.04 2.10 1.90 1n2oA1 SER 196 H -0.28 0.28 0.25 -0.55 8.46 8.15 1n2oA1 SER 196 HA -0.09 0.08 0.62 -0.75 4.49 4.35 1n2oA1 SER 196 HB2 -0.03 0.23 -0.18 -0.04 3.95 3.93 1n2oA1 SER 196 HB3 -0.06 0.02 -0.00 -0.04 3.93 3.84 1n2oA1 SER 197 H 0.18 0.24 0.17 -0.55 8.46 8.51 1n2oA1 SER 197 HA 0.01 0.09 0.45 -0.75 4.49 4.28 1n2oA1 SER 197 HB2 0.04 0.04 0.12 -0.04 3.95 4.12 1n2oA1 SER 197 HB3 0.24 0.15 0.16 -0.04 3.93 4.44 1n2oA1 ARG 198 H -0.03 0.02 -0.37 -0.55 8.46 7.53 1n2oA1 ARG 198 HA -0.24 0.15 0.49 -0.75 4.34 3.99 1n2oA1 ARG 198 HB2 0.02 -0.06 0.06 -0.04 1.90 1.88 1n2oA1 ARG 198 HB3 0.04 0.06 -0.07 -0.04 1.80 1.79 1n2oA1 ARG 198 HG2 0.13 0.06 0.07 -0.04 1.67 1.89 1n2oA1 ARG 198 HG3 0.23 0.01 0.03 -0.04 1.67 1.89 1n2oA1 ARG 198 HD2 0.06 0.02 0.05 -0.04 3.22 3.31 1n2oA1 ARG 198 HD3 0.07 0.05 0.03 -0.04 3.22 3.34 1n2oA1 ASN 199 H -0.13 0.38 -0.26 -0.55 8.53 7.98 1n2oA1 ASN 199 HA -0.06 0.08 0.34 -0.75 4.76 4.36 1n2oA1 ASN 199 HB2 -0.11 0.05 0.10 -0.04 2.88 2.88 1n2oA1 ASN 199 HB3 -0.07 0.00 0.04 -0.04 2.79 2.73 1n2oA1 ASN 199 HD21 -0.08 0.56 0.12 -0.04 7.03 7.58 1n2oA1 ASN 199 HD22 -0.11 -0.11 0.08 -0.04 7.74 7.56 1n2oA1 ARG 200 H -0.28 0.23 -0.37 -0.55 8.46 7.48 1n2oA1 ARG 200 HA -0.09 0.07 0.40 -0.75 4.34 3.96 1n2oA1 ARG 200 HB2 -0.12 -0.00 0.09 -0.04 1.90 1.82 1n2oA1 ARG 200 HB3 -0.16 -0.06 0.09 -0.04 1.80 1.63 1n2oA1 ARG 200 HG2 -0.67 0.39 0.14 -0.04 1.67 1.49 1n2oA1 ARG 200 HG3 -1.02 0.00 -0.15 -0.04 1.67 0.46 1n2oA1 ARG 200 HD2 -0.29 -0.01 0.02 -0.04 3.22 2.90 1n2oA1 ARG 200 HD3 -0.10 -0.05 0.01 -0.04 3.22 3.04 1n2oA1 TYR 201 H -0.26 0.40 -0.45 -0.55 8.29 7.43 1n2oA1 TYR 201 HA -0.00 0.09 0.54 -0.75 4.56 4.44 1n2oA1 TYR 201 HB2 -0.00 0.14 0.08 -0.04 3.06 3.23 1n2oA1 TYR 201 HB3 -0.00 -0.07 0.13 -0.04 2.98 2.99 1n2oA1 TYR 201 HD2 0.00 0.03 -0.05 -0.04 7.15 7.09 1n2oA1 TYR 201 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 1n2oA1 LEU 202 H 0.02 0.42 -0.37 -0.55 8.37 7.90 1n2oA1 LEU 202 HA 0.04 0.02 0.64 -0.75 4.35 4.31 1n2oA1 LEU 202 HB2 -0.00 0.09 0.10 -0.04 1.64 1.78 1n2oA1 LEU 202 HB3 0.01 -0.12 -0.12 -0.04 1.64 1.37 1n2oA1 LEU 202 HG 0.01 0.02 0.02 -0.04 1.64 1.64 1n2oA1 LEU 202 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1n2oA1 LEU 202 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 1n2oA1 ASP 203 H 0.02 0.06 0.18 -0.55 8.40 8.12 1n2oA1 ASP 203 HA 0.02 0.22 0.54 -0.75 4.63 4.66 1n2oA1 ASP 203 HB2 0.01 0.05 0.19 -0.04 2.71 2.92 1n2oA1 ASP 203 HB3 0.02 0.09 0.14 -0.04 2.70 2.91 1n2oA1 PRO 204 HA 0.00 0.11 0.40 -0.51 4.44 4.43 1n2oA1 PRO 204 HB2 0.00 -0.01 0.11 -0.04 2.28 2.33 1n2oA1 PRO 204 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1n2oA1 PRO 204 HG2 0.00 0.06 0.10 -0.04 2.03 2.16 1n2oA1 PRO 204 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 1n2oA1 PRO 204 HD2 0.01 0.08 0.22 -0.04 3.68 3.94 1n2oA1 PRO 204 HD3 0.01 0.19 0.24 -0.04 3.65 4.05 1n2oA1 ALA 205 H 0.00 0.13 -0.10 -0.55 8.40 7.88 1n2oA1 ALA 205 HA -0.00 0.11 0.45 -0.75 4.34 4.14 1n2oA1 ALA 205 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1n2oA1 GLN 206 H 0.00 0.06 -0.27 -0.55 8.47 7.72 1n2oA1 GLN 206 HA -0.00 0.13 0.40 -0.75 4.36 4.14 1n2oA1 GLN 206 HB2 0.01 0.03 0.10 -0.04 2.15 2.25 1n2oA1 GLN 206 HB3 0.01 0.06 0.03 -0.04 2.02 2.07 1n2oA1 GLN 206 HG2 0.00 0.08 -0.02 -0.04 2.40 2.43 1n2oA1 GLN 206 HG3 0.01 -0.10 0.03 -0.04 2.39 2.28 1n2oA1 GLN 206 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1n2oA1 GLN 206 HE22 0.00 -0.02 -0.26 -0.04 7.69 7.37 1n2oA1 ARG 207 H -0.00 0.57 -0.25 -0.55 8.46 8.23 1n2oA1 ARG 207 HA -0.01 0.00 0.35 -0.75 4.34 3.93 1n2oA1 ARG 207 HB2 -0.01 0.11 -0.02 -0.04 1.90 1.94 1n2oA1 ARG 207 HB3 -0.01 0.11 0.07 -0.04 1.80 1.93 1n2oA1 ARG 207 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.55 1n2oA1 ARG 207 HG3 -0.01 -0.01 -0.29 -0.04 1.67 1.32 1n2oA1 ARG 207 HD2 -0.02 -0.03 0.07 -0.04 3.22 3.19 1n2oA1 ARG 207 HD3 -0.02 0.08 -0.00 -0.04 3.22 3.23 1n2oA1 ALA 208 H -0.00 0.43 -0.21 -0.55 8.40 8.07 1n2oA1 ALA 208 HA -0.01 -0.00 0.42 -0.75 4.34 4.00 1n2oA1 ALA 208 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1n2oA1 ALA 209 H -0.00 0.51 -0.11 -0.55 8.40 8.24 1n2oA1 ALA 209 HA -0.01 0.03 0.44 -0.75 4.34 4.05 1n2oA1 ALA 209 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 1n2oA1 ALA 210 H -0.01 0.61 -0.25 -0.55 8.40 8.21 1n2oA1 ALA 210 HA -0.01 -0.02 0.26 -0.75 4.34 3.82 1n2oA1 ALA 210 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 1n2oA1 VAL 211 H -0.01 0.43 -0.60 -0.55 8.24 7.51 1n2oA1 VAL 211 HA -0.01 -0.09 0.33 -0.75 4.13 3.61 1n2oA1 VAL 211 HB -0.01 0.04 0.09 -0.04 2.12 2.20 1n2oA1 VAL 211 HG13 -0.01 0.06 -0.06 -0.04 0.97 0.92 1n2oA1 VAL 211 HG23 -0.01 -0.04 0.02 -0.04 0.95 0.87 1n2oA1 ALA 212 H -0.01 0.71 -0.29 -0.55 8.40 8.26 1n2oA1 ALA 212 HA -0.01 -0.00 0.25 -0.75 4.34 3.83 1n2oA1 ALA 212 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38 1n2oA1 LEU 213 H -0.01 0.40 -0.30 -0.55 8.37 7.91 1n2oA1 LEU 213 HA -0.01 0.06 0.33 -0.75 4.35 3.98 1n2oA1 LEU 213 HB2 -0.02 0.12 0.06 -0.04 1.64 1.76 1n2oA1 LEU 213 HB3 -0.01 -0.03 -0.16 -0.04 1.64 1.39 1n2oA1 LEU 213 HG -0.03 -0.02 -0.15 -0.04 1.64 1.40 1n2oA1 LEU 213 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.76 1n2oA1 LEU 213 HD23 -0.03 0.00 -0.27 -0.04 0.89 0.54 1n2oA1 SER 214 H -0.01 0.23 -0.13 -0.55 8.46 8.00 1n2oA1 SER 214 HA 0.00 0.03 0.42 -0.75 4.49 4.19 1n2oA1 SER 214 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 1n2oA1 SER 214 HB3 -0.00 0.01 0.01 -0.04 3.93 3.90 1n2oA1 ALA 215 H -0.00 0.51 -0.19 -0.55 8.40 8.17 1n2oA1 ALA 215 HA 0.00 0.02 0.39 -0.75 4.34 3.99 1n2oA1 ALA 215 HB3 -0.00 0.03 0.01 -0.04 1.41 1.40 1n2oA1 ALA 216 H 0.00 0.69 -0.23 -0.55 8.40 8.31 1n2oA1 ALA 216 HA 0.01 0.02 0.44 -0.75 4.34 4.05 1n2oA1 ALA 216 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1n2oA1 LEU 217 H 0.01 0.47 -0.21 -0.55 8.37 8.09 1n2oA1 LEU 217 HA 0.01 0.01 0.35 -0.75 4.35 3.96 1n2oA1 LEU 217 HB2 0.01 0.12 0.13 -0.04 1.64 1.85 1n2oA1 LEU 217 HB3 0.00 -0.03 -0.13 -0.04 1.64 1.45 1n2oA1 LEU 217 HG -0.00 -0.01 -0.12 -0.04 1.64 1.46 1n2oA1 LEU 217 HD13 0.00 0.02 -0.18 -0.04 0.93 0.74 1n2oA1 LEU 217 HD23 0.00 0.03 -0.32 -0.04 0.89 0.56 1n2oA1 THR 218 H 0.03 0.64 -0.11 -0.55 8.28 8.29 1n2oA1 THR 218 HA 0.09 0.02 0.43 -0.75 4.39 4.17 1n2oA1 THR 218 HB 0.04 0.07 0.09 -0.04 4.32 4.47 1n2oA1 THR 218 HG23 0.10 -0.02 -0.02 -0.04 1.22 1.24 1n2oA1 ALA 219 H 0.04 0.60 -0.21 -0.55 8.40 8.28 1n2oA1 ALA 219 HA 0.06 0.00 0.38 -0.75 4.34 4.02 1n2oA1 ALA 219 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1n2oA1 ALA 220 H 0.03 0.51 -0.29 -0.55 8.40 8.10 1n2oA1 ALA 220 HA 0.02 -0.00 0.45 -0.75 4.34 4.06 1n2oA1 ALA 220 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1n2oA1 ALA 221 H 0.02 0.61 -0.11 -0.55 8.40 8.37 1n2oA1 ALA 221 HA -0.07 -0.06 0.38 -0.75 4.34 3.84 1n2oA1 ALA 221 HB3 -0.09 0.03 0.14 -0.04 1.41 1.45 1n2oA1 HIS 222 H 0.13 0.43 -0.36 -0.55 8.41 8.07 1n2oA1 HIS 222 HA -0.00 0.12 0.68 -0.75 4.63 4.67 1n2oA1 HIS 222 HB2 -0.00 0.10 0.10 -0.04 3.26 3.42 1n2oA1 HIS 222 HB3 -0.00 -0.06 0.08 -0.04 3.20 3.17 1n2oA1 HIS 222 HD2 -0.00 -0.03 0.01 -0.04 6.97 6.90 1n2oA1 HIS 222 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.66 1n2oA1 ALA 223 H 0.05 0.43 -0.09 -0.55 8.40 8.24 1n2oA1 ALA 223 HA 0.04 0.04 0.50 -0.75 4.34 4.16 1n2oA1 ALA 223 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 1n2oA1 ALA 224 H -0.01 0.42 -0.40 -0.55 8.40 7.86 1n2oA1 ALA 224 HA -0.01 0.00 0.18 -0.75 4.34 3.76 1n2oA1 ALA 224 HB3 -0.03 0.06 0.03 -0.04 1.41 1.43 1n2oA1 THR 225 H -0.00 0.29 -0.53 -0.55 8.28 7.49 1n2oA1 THR 225 HA -0.01 -0.02 0.48 -0.75 4.39 4.09 1n2oA1 THR 225 HB 0.00 -0.05 0.06 -0.04 4.32 4.29 1n2oA1 THR 225 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1n2oA1 ALA 226 H 0.00 0.73 -0.09 -0.55 8.40 8.50 1n2oA1 ALA 226 HA 0.00 0.13 0.70 -0.75 4.34 4.41 1n2oA1 ALA 226 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1n2oA1 GLY 227 H -0.00 0.51 -0.45 -0.55 8.43 7.94 1n2oA1 GLY 227 HA2 -0.00 0.07 0.37 -0.51 4.01 3.93 1n2oA1 GLY 227 HA3 -0.00 0.14 0.78 -0.51 4.01 4.42 1n2oA1 ALA 228 H -0.00 0.25 0.17 -0.55 8.40 8.27 1n2oA1 ALA 228 HA -0.01 0.09 0.38 -0.75 4.34 4.06 1n2oA1 ALA 228 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1n2oA1 GLN 229 H -0.00 0.15 -0.05 -0.55 8.47 8.03 1n2oA1 GLN 229 HA 0.00 0.09 0.39 -0.75 4.36 4.09 1n2oA1 GLN 229 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1n2oA1 GLN 229 HB3 0.00 0.05 0.03 -0.04 2.02 2.07 1n2oA1 GLN 229 HG2 0.00 0.04 0.00 -0.04 2.40 2.40 1n2oA1 GLN 229 HG3 0.00 0.01 -0.05 -0.04 2.39 2.31 1n2oA1 GLN 229 HE21 0.01 0.04 0.00 -0.04 6.97 6.97 1n2oA1 GLN 229 HE22 0.01 -0.02 0.03 -0.04 7.69 7.66 1n2oA1 ALA 230 H 0.00 0.18 -0.43 -0.55 8.40 7.60 1n2oA1 ALA 230 HA 0.00 0.05 0.35 -0.75 4.34 3.99 1n2oA1 ALA 230 HB3 0.00 0.06 -0.09 -0.04 1.41 1.35 1n2oA1 ALA 231 H 0.00 0.39 -0.35 -0.55 8.40 7.90 1n2oA1 ALA 231 HA 0.01 0.03 0.36 -0.75 4.34 3.98 1n2oA1 ALA 231 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1n2oA1 LEU 232 H 0.00 0.58 -0.11 -0.55 8.37 8.29 1n2oA1 LEU 232 HA 0.01 0.01 0.38 -0.75 4.35 3.99 1n2oA1 LEU 232 HB2 0.01 0.10 0.16 -0.04 1.64 1.86 1n2oA1 LEU 232 HB3 0.01 0.01 -0.07 -0.04 1.64 1.55 1n2oA1 LEU 232 HG 0.01 -0.02 -0.02 -0.04 1.64 1.56 1n2oA1 LEU 232 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1n2oA1 LEU 232 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1n2oA1 ASP 233 H 0.01 0.59 -0.22 -0.55 8.40 8.23 1n2oA1 ASP 233 HA 0.01 -0.00 0.39 -0.75 4.63 4.27 1n2oA1 ASP 233 HB2 0.01 0.10 0.16 -0.04 2.71 2.94 1n2oA1 ASP 233 HB3 0.01 -0.05 0.01 -0.04 2.70 2.62 1n2oA1 ALA 234 H 0.01 0.55 -0.24 -0.55 8.40 8.17 1n2oA1 ALA 234 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1n2oA1 ALA 234 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1n2oA1 ALA 235 H 0.01 0.47 -0.17 -0.55 8.40 8.16 1n2oA1 ALA 235 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1n2oA1 ALA 235 HB3 0.01 0.01 0.00 -0.04 1.41 1.40 1n2oA1 ARG 236 H 0.01 0.67 -0.11 -0.55 8.46 8.48 1n2oA1 ARG 236 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1n2oA1 ARG 236 HB2 0.01 -0.01 0.08 -0.04 1.90 1.93 1n2oA1 ARG 236 HB3 0.01 0.10 0.14 -0.04 1.80 2.01 1n2oA1 ARG 236 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 1n2oA1 ARG 236 HG3 0.01 0.01 -0.26 -0.04 1.67 1.39 1n2oA1 ARG 236 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1n2oA1 ARG 236 HD3 0.00 -0.06 0.07 -0.04 3.22 3.20 1n2oA1 ALA 237 H 0.00 0.59 -0.24 -0.55 8.40 8.22 1n2oA1 ALA 237 HA 0.00 0.00 0.41 -0.75 4.34 4.00 1n2oA1 ALA 237 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1n2oA1 VAL 238 H 0.00 0.50 -0.15 -0.55 8.24 8.04 1n2oA1 VAL 238 HA -0.00 0.02 0.42 -0.75 4.13 3.81 1n2oA1 VAL 238 HB 0.00 0.11 0.17 -0.04 2.12 2.36 1n2oA1 VAL 238 HG13 -0.00 -0.03 -0.19 -0.04 0.97 0.70 1n2oA1 VAL 238 HG23 0.00 0.03 -0.02 -0.04 0.95 0.93 1n2oA1 LEU 239 H -0.00 0.51 -0.16 -0.55 8.37 8.17 1n2oA1 LEU 239 HA -0.01 -0.01 0.37 -0.75 4.35 3.95 1n2oA1 LEU 239 HB2 -0.00 0.08 0.12 -0.04 1.64 1.80 1n2oA1 LEU 239 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1n2oA1 LEU 239 HG -0.01 0.07 -0.02 -0.04 1.64 1.65 1n2oA1 LEU 239 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1n2oA1 LEU 239 HD23 -0.02 -0.04 -0.20 -0.04 0.89 0.59 1n2oA1 ASP 240 H -0.00 0.64 -0.12 -0.55 8.40 8.37 1n2oA1 ASP 240 HA -0.00 0.02 0.45 -0.75 4.63 4.35 1n2oA1 ASP 240 HB2 0.00 0.09 0.16 -0.04 2.71 2.92 1n2oA1 ASP 240 HB3 0.00 -0.07 0.02 -0.04 2.70 2.61 1n2oA1 ALA 241 H -0.00 0.34 -0.53 -0.55 8.40 7.66 1n2oA1 ALA 241 HA -0.00 0.03 0.60 -0.75 4.34 4.22 1n2oA1 ALA 241 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1n2oA1 ALA 242 H -0.00 0.39 -0.43 -0.55 8.40 7.81 1n2oA1 ALA 242 HA -0.00 0.12 0.76 -0.75 4.34 4.46 1n2oA1 ALA 242 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 1n2oA1 PRO 243 HA -0.00 0.00 0.41 -0.51 4.44 4.34 1n2oA1 PRO 243 HB2 -0.00 -0.03 0.00 -0.04 2.28 2.20 1n2oA1 PRO 243 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1n2oA1 PRO 243 HG2 -0.00 -0.03 0.13 -0.04 2.03 2.09 1n2oA1 PRO 243 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1n2oA1 PRO 243 HD2 -0.00 0.06 0.27 -0.04 3.68 3.97 1n2oA1 PRO 243 HD3 -0.00 0.26 0.29 -0.04 3.65 4.16 1n2oA1 GLY 244 H -0.00 0.14 0.18 -0.55 8.43 8.20 1n2oA1 GLY 244 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 1n2oA1 GLY 244 HA3 -0.00 -0.03 0.34 -0.51 4.01 3.81 1n2oA1 VAL 245 H -0.01 0.44 -0.28 -0.55 8.24 7.84 1n2oA1 VAL 245 HA -0.01 0.19 0.91 -0.75 4.13 4.46 1n2oA1 VAL 245 HB -0.01 0.17 0.09 -0.04 2.12 2.32 1n2oA1 VAL 245 HG13 -0.02 -0.05 -0.27 -0.04 0.97 0.59 1n2oA1 VAL 245 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.63 1n2oA1 ALA 246 H -0.02 0.70 0.26 -0.55 8.40 8.79 1n2oA1 ALA 246 HA -0.01 0.15 0.85 -0.75 4.34 4.57 1n2oA1 ALA 246 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1n2oA1 VAL 247 H -0.02 0.22 0.10 -0.55 8.24 7.99 1n2oA1 VAL 247 HA -0.06 0.04 0.70 -0.75 4.13 4.05 1n2oA1 VAL 247 HB -0.01 0.01 0.08 -0.04 2.12 2.16 1n2oA1 VAL 247 HG13 -0.03 0.01 -0.26 -0.04 0.97 0.65 1n2oA1 VAL 247 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.81 1n2oA1 ASP 248 H -0.12 0.51 0.41 -0.55 8.40 8.65 1n2oA1 ASP 248 HA 0.00 0.11 0.63 -0.75 4.63 4.62 1n2oA1 ASP 248 HB2 -0.19 -0.02 0.00 -0.04 2.71 2.46 1n2oA1 ASP 248 HB3 0.04 -0.02 -0.06 -0.04 2.70 2.62 1n2oA1 TYR 249 H -0.27 0.37 0.30 -0.55 8.29 8.14 1n2oA1 TYR 249 HA 0.01 0.16 0.42 -0.75 4.56 4.39 1n2oA1 TYR 249 HB2 0.02 -0.04 0.05 -0.04 3.06 3.05 1n2oA1 TYR 249 HB3 0.02 0.19 -0.09 -0.04 2.98 3.05 1n2oA1 TYR 249 HD2 0.02 0.11 -0.36 -0.04 7.15 6.88 1n2oA1 TYR 249 HE2 0.04 0.02 -0.35 -0.04 6.85 6.51 1n2oA1 LEU 250 H 0.18 0.29 0.04 -0.55 8.37 8.33 1n2oA1 LEU 250 HA 0.12 0.28 0.84 -0.75 4.35 4.83 1n2oA1 LEU 250 HB2 0.03 0.04 -0.08 -0.04 1.64 1.58 1n2oA1 LEU 250 HB3 0.05 -0.02 0.09 -0.04 1.64 1.72 1n2oA1 LEU 250 HG 0.04 -0.03 -0.20 -0.04 1.64 1.40 1n2oA1 LEU 250 HD13 0.03 0.03 -0.12 -0.04 0.93 0.82 1n2oA1 LEU 250 HD23 0.02 0.00 -0.09 -0.04 0.89 0.77 1n2oA1 GLU 251 H 0.15 0.72 0.34 -0.55 8.60 9.26 1n2oA1 GLU 251 HA 0.04 0.19 1.08 -0.75 4.29 4.85 1n2oA1 GLU 251 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 1n2oA1 GLU 251 HB3 -0.01 0.08 -0.08 -0.04 1.99 1.94 1n2oA1 GLU 251 HG2 0.03 0.13 -0.04 -0.04 2.34 2.41 1n2oA1 GLU 251 HG3 0.08 -0.16 -0.35 -0.04 2.34 1.86 1n2oA1 LEU 252 H 0.01 0.22 0.21 -0.55 8.37 8.26 1n2oA1 LEU 252 HA -0.01 0.22 0.97 -0.75 4.35 4.78 1n2oA1 LEU 252 HB2 -0.00 -0.02 0.02 -0.04 1.64 1.59 1n2oA1 LEU 252 HB3 -0.00 -0.03 0.17 -0.04 1.64 1.74 1n2oA1 LEU 252 HG -0.01 0.02 -0.28 -0.04 1.64 1.33 1n2oA1 LEU 252 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.77 1n2oA1 LEU 252 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1n2oA1 ARG 253 H -0.02 0.74 0.38 -0.55 8.46 9.01 1n2oA1 ARG 253 HA -0.01 0.10 0.85 -0.75 4.34 4.53 1n2oA1 ARG 253 HB2 -0.00 0.00 -0.04 -0.04 1.90 1.82 1n2oA1 ARG 253 HB3 -0.00 0.02 0.01 -0.04 1.80 1.80 1n2oA1 ARG 253 HG2 -0.01 0.07 -0.17 -0.04 1.67 1.51 1n2oA1 ARG 253 HG3 -0.02 -0.11 -0.48 -0.04 1.67 1.02 1n2oA1 ARG 253 HD2 -0.01 -0.06 -0.09 -0.04 3.22 3.02 1n2oA1 ARG 253 HD3 -0.02 0.23 -0.19 -0.04 3.22 3.20 1n2oA1 ASP 254 H -0.00 0.96 0.13 -0.55 8.40 8.94 1n2oA1 ASP 254 HA -0.00 0.23 0.54 -0.75 4.63 4.64 1n2oA1 ASP 254 HB2 -0.00 0.43 -0.37 -0.04 2.71 2.73 1n2oA1 ASP 254 HB3 0.01 -0.54 -0.02 -0.04 2.70 2.10 1n2oA1 ILE 255 H 0.02 0.29 0.12 -0.55 8.25 8.12 1n2oA1 ILE 255 HA 0.06 0.13 0.22 -0.75 4.18 3.84 1n2oA1 ILE 255 HB 0.12 0.04 0.03 -0.04 1.89 2.04 1n2oA1 ILE 255 HG12 0.02 0.02 0.04 -0.04 1.49 1.53 1n2oA1 ILE 255 HG13 0.04 0.00 -0.18 -0.04 1.21 1.03 1n2oA1 ILE 255 HG23 0.01 0.05 -0.17 -0.04 0.93 0.78 1n2oA1 ILE 255 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 1n2oA1 GLY 256 H 0.03 0.03 -0.36 -0.55 8.43 7.59 1n2oA1 GLY 256 HA2 0.02 0.22 0.70 -0.51 4.01 4.43 1n2oA1 GLY 256 HA3 0.00 0.02 0.24 -0.51 4.01 3.77 1n2oA1 LEU 257 H 0.07 0.42 -0.63 -0.55 8.37 7.68 1n2oA1 LEU 257 HA 0.04 0.13 0.23 -0.75 4.35 3.99 1n2oA1 LEU 257 HB2 -0.01 0.26 0.03 -0.04 1.64 1.87 1n2oA1 LEU 257 HB3 0.00 -0.06 0.15 -0.04 1.64 1.68 1n2oA1 LEU 257 HG 0.19 0.05 -0.42 -0.04 1.64 1.42 1n2oA1 LEU 257 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.76 1n2oA1 LEU 257 HD23 0.13 0.03 -0.11 -0.04 0.89 0.89 1n2oA1 GLY 258 H 0.00 -0.12 -0.28 -0.55 8.43 7.49 1n2oA1 GLY 258 HA2 -0.01 0.20 0.70 -0.51 4.01 4.39 1n2oA1 GLY 258 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 1n2oA1 PRO 259 HA -0.01 0.05 0.39 -0.51 4.44 4.35 1n2oA1 PRO 259 HB2 -0.01 0.04 -0.09 -0.04 2.28 2.18 1n2oA1 PRO 259 HB3 -0.01 0.05 0.06 -0.04 2.02 2.09 1n2oA1 PRO 259 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 1n2oA1 PRO 259 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 1n2oA1 PRO 259 HD2 -0.01 0.10 0.10 -0.04 3.68 3.84 1n2oA1 PRO 259 HD3 -0.01 0.11 0.22 -0.04 3.65 3.93 1n2oA1 MET 260 H -0.01 0.15 0.14 -0.55 8.47 8.21 1n2oA1 MET 260 HA -0.01 0.11 0.43 -0.75 4.52 4.30 1n2oA1 MET 260 HB2 -0.01 -0.07 -0.24 -0.04 2.15 1.79 1n2oA1 MET 260 HB3 -0.01 -0.04 0.06 -0.04 2.03 1.99 1n2oA1 MET 260 HG2 -0.01 -0.13 -0.17 -0.04 2.63 2.27 1n2oA1 MET 260 HG3 -0.01 0.22 -0.28 -0.04 2.56 2.45 1n2oA1 MET 260 HE3 -0.01 0.06 -0.37 -0.04 2.10 1.73 1n2oA1 PRO 261 HA -0.00 0.04 0.45 -0.51 4.44 4.42 1n2oA1 PRO 261 HB2 -0.00 -0.07 0.12 -0.04 2.28 2.28 1n2oA1 PRO 261 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 1n2oA1 PRO 261 HG2 -0.01 0.46 0.05 -0.04 2.03 2.49 1n2oA1 PRO 261 HG3 -0.00 -0.07 0.10 -0.04 2.03 2.02 1n2oA1 PRO 261 HD2 -0.01 0.09 0.15 -0.04 3.68 3.88 1n2oA1 PRO 261 HD3 -0.01 0.21 0.23 -0.04 3.65 4.05 1n2oA1 LEU 262 H -0.00 0.06 0.13 -0.55 8.37 8.01 1n2oA1 LEU 262 HA -0.00 0.01 0.37 -0.75 4.35 3.96 1n2oA1 LEU 262 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.74 1n2oA1 LEU 262 HB3 -0.00 -0.08 0.16 -0.04 1.64 1.67 1n2oA1 LEU 262 HG -0.00 0.03 -0.20 -0.04 1.64 1.43 1n2oA1 LEU 262 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 1n2oA1 LEU 262 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1n2oA1 ASN 263 H -0.01 0.02 -0.07 -0.55 8.53 7.93 1n2oA1 ASN 263 HA -0.01 0.19 0.67 -0.75 4.76 4.85 1n2oA1 ASN 263 HB2 -0.01 0.05 0.16 -0.04 2.88 3.05 1n2oA1 ASN 263 HB3 -0.01 0.01 -0.05 -0.04 2.79 2.70 1n2oA1 ASN 263 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1n2oA1 ASN 263 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.66 1n2oA1 GLY 264 H -0.01 0.29 0.11 -0.55 8.43 8.28 1n2oA1 GLY 264 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.83 1n2oA1 GLY 264 HA3 -0.01 0.19 0.78 -0.51 4.01 4.46 1n2oA1 SER 265 H -0.01 0.06 0.19 -0.55 8.46 8.16 1n2oA1 SER 265 HA -0.02 0.19 0.65 -0.75 4.49 4.56 1n2oA1 SER 265 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.02 1n2oA1 SER 265 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 1n2oA1 GLY 266 H -0.03 0.41 0.45 -0.55 8.43 8.71 1n2oA1 GLY 266 HA2 -0.02 -0.10 0.63 -0.51 4.01 4.01 1n2oA1 GLY 266 HA3 -0.03 0.12 0.38 -0.51 4.01 3.97 1n2oA1 ARG 267 H -0.06 0.76 0.27 -0.55 8.46 8.88 1n2oA1 ARG 267 HA -0.15 0.26 0.97 -0.75 4.34 4.67 1n2oA1 ARG 267 HB2 -0.28 -0.03 -0.33 -0.04 1.90 1.22 1n2oA1 ARG 267 HB3 -0.23 -0.02 -0.09 -0.04 1.80 1.41 1n2oA1 ARG 267 HG2 -1.24 -0.05 -0.14 -0.04 1.67 0.21 1n2oA1 ARG 267 HG3 -0.37 0.01 -0.08 -0.04 1.67 1.18 1n2oA1 ARG 267 HD2 -0.28 0.09 -0.12 -0.04 3.22 2.87 1n2oA1 ARG 267 HD3 -0.66 0.01 -0.11 -0.04 3.22 2.42 1n2oA1 LEU 268 H -0.09 0.57 0.31 -0.55 8.37 8.62 1n2oA1 LEU 268 HA -0.02 0.32 1.11 -0.75 4.35 5.01 1n2oA1 LEU 268 HB2 -0.02 -0.02 -0.04 -0.04 1.64 1.52 1n2oA1 LEU 268 HB3 -0.03 -0.01 0.13 -0.04 1.64 1.69 1n2oA1 LEU 268 HG 0.01 -0.02 -0.33 -0.04 1.64 1.26 1n2oA1 LEU 268 HD13 0.02 0.06 -0.26 -0.04 0.93 0.70 1n2oA1 LEU 268 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.73 1n2oA1 LEU 269 H 0.05 0.77 0.40 -0.55 8.37 9.04 1n2oA1 LEU 269 HA 0.06 0.24 1.23 -0.75 4.35 5.12 1n2oA1 LEU 269 HB2 0.17 -0.04 0.07 -0.04 1.64 1.79 1n2oA1 LEU 269 HB3 0.25 0.01 0.05 -0.04 1.64 1.92 1n2oA1 LEU 269 HG -0.02 0.02 -0.29 -0.04 1.64 1.30 1n2oA1 LEU 269 HD13 -0.01 0.03 -0.19 -0.04 0.93 0.72 1n2oA1 LEU 269 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 1n2oA1 VAL 270 H 0.06 0.68 0.45 -0.55 8.24 8.88 1n2oA1 VAL 270 HA -0.03 0.31 1.01 -0.75 4.13 4.66 1n2oA1 VAL 270 HB -0.00 -0.02 -0.13 -0.04 2.12 1.93 1n2oA1 VAL 270 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.79 1n2oA1 VAL 270 HG23 -0.07 0.03 -0.02 -0.04 0.95 0.84 1n2oA1 ALA 271 H -0.48 0.58 0.39 -0.55 8.40 8.35 1n2oA1 ALA 271 HA -0.22 0.34 0.96 -0.75 4.34 4.67 1n2oA1 ALA 271 HB3 -0.70 -0.02 0.04 -0.04 1.41 0.69 1n2oA1 ALA 272 H -0.11 0.65 0.40 -0.55 8.40 8.80 1n2oA1 ALA 272 HA -0.09 0.10 0.98 -0.75 4.34 4.58 1n2oA1 ALA 272 HB3 -0.06 0.00 -0.18 -0.04 1.41 1.13 1n2oA1 ARG 273 H -0.04 0.80 0.34 -0.55 8.46 9.01 1n2oA1 ARG 273 HA -0.02 0.25 0.98 -0.75 4.34 4.79 1n2oA1 ARG 273 HB2 -0.02 0.03 0.14 -0.04 1.90 2.01 1n2oA1 ARG 273 HB3 -0.01 0.13 -0.10 -0.04 1.80 1.78 1n2oA1 ARG 273 HG2 -0.02 0.00 -0.24 -0.04 1.67 1.38 1n2oA1 ARG 273 HG3 -0.03 -0.08 -0.31 -0.04 1.67 1.21 1n2oA1 ARG 273 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.14 1n2oA1 ARG 273 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.06 1n2oA1 LEU 274 H -0.00 0.65 0.09 -0.55 8.37 8.56 1n2oA1 LEU 274 HA -0.01 0.36 0.96 -0.75 4.35 4.91 1n2oA1 LEU 274 HB2 0.00 -0.02 0.17 -0.04 1.64 1.75 1n2oA1 LEU 274 HB3 0.00 -0.08 0.10 -0.04 1.64 1.62 1n2oA1 LEU 274 HG -0.01 0.21 -0.05 -0.04 1.64 1.75 1n2oA1 LEU 274 HD13 -0.01 -0.07 -0.39 -0.04 0.93 0.41 1n2oA1 LEU 274 HD23 -0.01 -0.04 -0.07 -0.04 0.89 0.74 1n2oA1 GLY 275 H -0.00 0.26 0.07 -0.55 8.43 8.20 1n2oA1 GLY 275 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 1n2oA1 GLY 275 HA3 0.00 0.04 0.66 -0.51 4.01 4.20 1n2oA1 THR 276 H -0.00 0.15 0.18 -0.55 8.28 8.06 1n2oA1 THR 276 HA -0.01 0.24 0.83 -0.75 4.39 4.69 1n2oA1 THR 276 HB -0.02 0.02 0.17 -0.04 4.32 4.44 1n2oA1 THR 276 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.08 1n2oA1 THR 277 H 0.01 0.39 -0.16 -0.55 8.28 7.97 1n2oA1 THR 277 HA 0.04 0.12 0.83 -0.75 4.39 4.63 1n2oA1 THR 277 HB 0.04 0.05 0.13 -0.04 4.32 4.50 1n2oA1 THR 277 HG23 0.10 0.01 -0.18 -0.04 1.22 1.10 1n2oA1 ARG 278 H 0.02 0.17 0.14 -0.55 8.46 8.24 1n2oA1 ARG 278 HA -0.02 0.31 0.91 -0.75 4.34 4.79 1n2oA1 ARG 278 HB2 -0.01 0.02 0.02 -0.04 1.90 1.89 1n2oA1 ARG 278 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.79 1n2oA1 ARG 278 HG2 -0.03 -0.07 -0.11 -0.04 1.67 1.42 1n2oA1 ARG 278 HG3 -0.04 0.16 -0.00 -0.04 1.67 1.74 1n2oA1 ARG 278 HD2 -0.02 0.02 -0.10 -0.04 3.22 3.07 1n2oA1 ARG 278 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.10 1n2oA1 LEU 279 H -0.03 0.70 0.38 -0.55 8.37 8.87 1n2oA1 LEU 279 HA -0.00 0.12 0.92 -0.75 4.35 4.63 1n2oA1 LEU 279 HB2 -0.03 -0.02 0.01 -0.04 1.64 1.57 1n2oA1 LEU 279 HB3 -0.02 0.02 0.03 -0.04 1.64 1.64 1n2oA1 LEU 279 HG -0.00 0.07 -0.27 -0.04 1.64 1.39 1n2oA1 LEU 279 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.80 1n2oA1 LEU 279 HD23 -0.00 0.04 -0.21 -0.04 0.89 0.68 1n2oA1 LEU 280 H 0.00 0.21 0.23 -0.55 8.37 8.26 1n2oA1 LEU 280 HA -0.04 0.32 1.13 -0.75 4.35 5.01 1n2oA1 LEU 280 HB2 0.05 -0.05 0.01 -0.04 1.64 1.62 1n2oA1 LEU 280 HB3 0.07 0.05 0.17 -0.04 1.64 1.88 1n2oA1 LEU 280 HG 0.03 -0.03 -0.16 -0.04 1.64 1.43 1n2oA1 LEU 280 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.95 1n2oA1 LEU 280 HD23 0.02 0.04 -0.06 -0.04 0.89 0.84 1n2oA1 ASP 281 H 0.02 0.64 0.46 -0.55 8.40 8.98 1n2oA1 ASP 281 HA 0.03 0.05 0.59 -0.75 4.63 4.55 1n2oA1 ASP 281 HB2 -0.00 0.03 -0.30 -0.04 2.71 2.40 1n2oA1 ASP 281 HB3 0.00 0.01 -0.14 -0.04 2.70 2.53 1n2oA1 ASN 282 H 0.02 0.33 0.32 -0.55 8.53 8.65 1n2oA1 ASN 282 HA -0.00 0.30 0.85 -0.75 4.76 5.15 1n2oA1 ASN 282 HB2 -0.10 0.03 0.07 -0.04 2.88 2.83 1n2oA1 ASN 282 HB3 0.05 -0.02 -0.02 -0.04 2.79 2.75 1n2oA1 ASN 282 HD21 0.15 0.26 0.12 -0.04 7.03 7.52 1n2oA1 ASN 282 HD22 0.11 -0.03 -0.06 -0.04 7.74 7.72 1n2oA1 ILE 283 H -0.08 0.47 0.36 -0.55 8.25 8.45 1n2oA1 ILE 283 HA -0.04 0.09 0.80 -0.75 4.18 4.27 1n2oA1 ILE 283 HB -0.01 -0.02 -0.27 -0.04 1.89 1.54 1n2oA1 ILE 283 HG12 -0.03 0.17 0.10 -0.04 1.49 1.69 1n2oA1 ILE 283 HG13 -0.01 -0.04 0.15 -0.04 1.21 1.28 1n2oA1 ILE 283 HG23 -0.03 0.06 -0.19 -0.04 0.93 0.73 1n2oA1 ILE 283 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1n2oA1 ALA 284 H -0.05 0.11 0.19 -0.55 8.40 8.10 1n2oA1 ALA 284 HA -0.10 0.23 0.73 -0.75 4.34 4.45 1n2oA1 ALA 284 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.46 1n2oA1 ILE 285 H -0.06 0.57 0.23 -0.55 8.25 8.44 1n2oA1 ILE 285 HA -0.06 0.18 0.80 -0.75 4.18 4.35 1n2oA1 ILE 285 HB -0.05 -0.08 -0.20 -0.04 1.89 1.53 1n2oA1 ILE 285 HG12 -0.05 0.06 -0.47 -0.04 1.49 0.99 1n2oA1 ILE 285 HG13 -0.04 -0.05 -0.21 -0.04 1.21 0.87 1n2oA1 ILE 285 HG23 -0.03 0.00 -0.32 -0.04 0.93 0.54 1n2oA1 ILE 285 HD13 -0.04 0.03 -0.15 -0.04 0.88 0.69 1n2oA1 GLU 286 H -0.06 0.31 0.04 -0.55 8.60 8.35 1n2oA1 GLU 286 HA -0.03 0.18 0.75 -0.75 4.29 4.43 1n2oA1 GLU 286 HB2 -0.05 0.03 0.09 -0.04 2.09 2.12 1n2oA1 GLU 286 HB3 -0.03 -0.04 -0.06 -0.04 1.99 1.81 1n2oA1 GLU 286 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.22 1n2oA1 GLU 286 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.20 1n2oA1 ILE 287 H -0.02 0.51 -0.03 -0.55 8.25 8.16 1n2oA1 ILE 287 HA -0.02 0.11 0.59 -0.75 4.18 4.11 1n2oA1 ILE 287 HB -0.01 0.05 -0.01 -0.04 1.89 1.88 1n2oA1 ILE 287 HG12 -0.02 -0.01 -0.20 -0.04 1.49 1.21 1n2oA1 ILE 287 HG13 -0.01 0.08 -0.12 -0.04 1.21 1.12 1n2oA1 ILE 287 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.87 1n2oA1 ILE 287 HD13 -0.02 -0.04 -0.15 -0.04 0.88 0.64 1n2oA1 GLY 288 H -0.01 0.39 0.20 -0.55 8.43 8.46 1n2oA1 GLY 288 HA2 -0.01 0.11 0.38 -0.51 4.01 3.98 1n2oA1 GLY 288 HA3 -0.01 0.00 0.48 -0.51 4.01 3.98 1n2oA1 THR 289 H -0.02 0.37 -0.38 -0.55 8.28 7.70 1n2oA1 THR 289 HA -0.01 0.12 0.28 -0.75 4.39 4.03 1n2oA1 THR 289 HB -0.02 -0.05 -0.33 -0.04 4.32 3.88 1n2oA1 THR 289 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14