============================================================================= 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. TYR 27 0.840 -1.554 11.371 1.697 -99.200 -91.000 PHE 32 1.000 -11.638 3.354 7.745 -99.200 -91.000 TYR 36 0.840 -13.695 -5.279 0.290 -99.200 -91.000 PHE 41 1.000 -7.075 2.514 -13.615 -99.200 -91.000 TYR 44 0.840 -9.244 8.087 -6.170 -99.200 -91.000 TYR 55 0.840 7.732 18.489 -6.437 -99.200 -91.000 PHE 60 1.000 -2.405 6.383 -11.943 -99.200 -91.000 TYR 68 0.840 -12.321 -7.381 -10.683 -99.200 -91.000 TYR 76 0.840 1.277 -3.170 -12.363 -99.200 -91.000 PHE 82 1.000 4.742 -0.278 -9.173 -99.200 -91.000 PHE 86 1.000 2.564 -6.474 5.619 -99.200 -91.000 PHE 94 1.000 5.243 -10.239 6.079 -99.200 -91.000 TRP 101 1.040 -0.003 -8.697 -3.607 -99.200 -91.000 TRP6 101 1.020 -1.473 -8.225 -5.409 -99.200 -91.000 HIS 107 0.900 7.670 -10.470 -15.700 -99.200 -91.000 HIS 108 0.900 3.556 -6.814 -15.284 -99.200 -91.000 PHE 114 1.000 9.568 -3.469 -3.824 -99.200 -91.000 TYR 158 0.840 6.695 -2.673 7.700 -99.200 -91.000 PHE 173 1.000 -0.313 7.887 0.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nf3A1 GLY -5 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 1nf3A1 GLY -5 HA3 0.00 -0.08 0.17 -0.51 4.01 3.59 1nf3A1 ALA -4 H -0.00 0.06 0.08 -0.55 8.40 7.99 1nf3A1 ALA -4 HA 0.00 0.09 0.35 -0.75 4.34 4.03 1nf3A1 ALA -4 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1nf3A1 MET -3 H -0.00 0.04 -0.31 -0.55 8.47 7.65 1nf3A1 MET -3 HA -0.01 0.22 0.86 -0.75 4.52 4.84 1nf3A1 MET -3 HB2 -0.02 0.02 -0.04 -0.04 2.15 2.08 1nf3A1 MET -3 HB3 -0.01 -0.00 -0.11 -0.04 2.03 1.87 1nf3A1 MET -3 HG2 -0.00 -0.13 -0.01 -0.04 2.63 2.44 1nf3A1 MET -3 HG3 -0.01 0.04 -0.17 -0.04 2.56 2.38 1nf3A1 MET -3 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.00 1nf3A1 GLY -2 H -0.03 0.33 0.10 -0.55 8.43 8.29 1nf3A1 GLY -2 HA2 -0.04 0.13 0.25 -0.51 4.01 3.84 1nf3A1 GLY -2 HA3 -0.02 -0.01 0.13 -0.51 4.01 3.59 1nf3A1 ILE -1 H -0.26 0.91 0.34 -0.55 8.25 8.69 1nf3A1 ILE -1 HA -0.13 0.12 0.73 -0.75 4.18 4.15 1nf3A1 ILE -1 HB -0.17 -0.03 0.16 -0.04 1.89 1.82 1nf3A1 ILE -1 HG12 -0.73 0.20 0.06 -0.04 1.49 0.99 1nf3A1 ILE -1 HG13 -0.69 -0.00 -0.19 -0.04 1.21 0.28 1nf3A1 ILE -1 HG23 -0.10 0.01 0.01 -0.04 0.93 0.81 1nf3A1 ILE -1 HD13 -0.10 -0.02 -0.03 -0.04 0.88 0.69 1nf3A1 GLN 2 H -0.30 0.16 -0.07 -0.55 8.47 7.71 1nf3A1 GLN 2 HA -0.07 0.11 0.58 -0.75 4.36 4.22 1nf3A1 GLN 2 HB2 -0.20 0.10 -0.20 -0.04 2.15 1.81 1nf3A1 GLN 2 HB3 -0.28 -0.06 -0.05 -0.04 2.02 1.59 1nf3A1 GLN 2 HG2 0.21 0.02 -0.07 -0.04 2.40 2.51 1nf3A1 GLN 2 HG3 0.13 0.05 -0.24 -0.04 2.39 2.28 1nf3A1 GLN 2 HE21 0.03 -0.05 0.07 -0.04 6.97 6.97 1nf3A1 GLN 2 HE22 0.06 0.15 0.03 -0.04 7.69 7.89 1nf3A1 THR 3 H 0.02 0.22 0.14 -0.55 8.28 8.12 1nf3A1 THR 3 HA 0.08 0.22 1.05 -0.75 4.39 4.98 1nf3A1 THR 3 HB 0.04 0.01 0.14 -0.04 4.32 4.47 1nf3A1 THR 3 HG23 0.08 -0.01 -0.23 -0.04 1.22 1.02 1nf3A1 ILE 4 H 0.12 0.79 0.35 -0.55 8.25 8.96 1nf3A1 ILE 4 HA 0.06 0.21 0.95 -0.75 4.18 4.65 1nf3A1 ILE 4 HB 0.10 -0.03 0.14 -0.04 1.89 2.06 1nf3A1 ILE 4 HG12 0.08 0.11 -0.08 -0.04 1.49 1.56 1nf3A1 ILE 4 HG13 0.17 -0.08 -0.31 -0.04 1.21 0.96 1nf3A1 ILE 4 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.70 1nf3A1 ILE 4 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.78 1nf3A1 LYS 5 H 0.00 0.25 0.20 -0.55 8.42 8.32 1nf3A1 LYS 5 HA 0.08 0.17 1.00 -0.75 4.32 4.82 1nf3A1 LYS 5 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.80 1nf3A1 LYS 5 HB3 -0.11 0.13 0.31 -0.04 1.79 2.08 1nf3A1 LYS 5 HG2 -0.35 -0.15 -0.19 -0.04 1.46 0.72 1nf3A1 LYS 5 HG3 -0.44 0.02 -0.15 -0.04 1.46 0.85 1nf3A1 LYS 5 HD2 -0.50 -0.10 -0.11 -0.04 1.69 0.94 1nf3A1 LYS 5 HD3 -0.29 0.11 -0.46 -0.04 1.68 0.99 1nf3A1 LYS 5 HE2 -0.53 0.01 -0.13 -0.04 2.99 2.31 1nf3A1 LYS 5 HE3 -1.94 -0.16 -0.11 -0.04 2.99 0.73 1nf3A1 CYS 6 H 0.12 0.73 0.36 -0.55 8.50 9.16 1nf3A1 CYS 6 HA -0.08 0.39 1.05 -0.75 4.58 5.19 1nf3A1 CYS 6 HB2 0.06 -0.00 -0.13 -0.04 2.97 2.86 1nf3A1 CYS 6 HB3 0.15 -0.02 0.09 -0.04 2.97 3.14 1nf3A1 VAL 7 H -0.23 0.52 0.35 -0.55 8.24 8.33 1nf3A1 VAL 7 HA 0.11 0.16 1.03 -0.75 4.13 4.66 1nf3A1 VAL 7 HB -0.33 -0.01 0.08 -0.04 2.12 1.81 1nf3A1 VAL 7 HG13 0.32 -0.01 -0.25 -0.04 0.97 0.99 1nf3A1 VAL 7 HG23 -0.23 0.02 -0.14 -0.04 0.95 0.56 1nf3A1 VAL 8 H 0.11 0.70 0.32 -0.55 8.24 8.82 1nf3A1 VAL 8 HA 0.07 0.23 1.10 -0.75 4.13 4.78 1nf3A1 VAL 8 HB 0.04 -0.09 0.12 -0.04 2.12 2.15 1nf3A1 VAL 8 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1nf3A1 VAL 8 HG23 0.06 0.01 -0.19 -0.04 0.95 0.79 1nf3A1 VAL 9 H -0.01 0.66 0.38 -0.55 8.24 8.71 1nf3A1 VAL 9 HA -0.21 0.15 0.87 -0.75 4.13 4.19 1nf3A1 VAL 9 HB -0.20 -0.06 0.04 -0.04 2.12 1.86 1nf3A1 VAL 9 HG13 0.29 0.02 -0.28 -0.04 0.97 0.96 1nf3A1 VAL 9 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 1nf3A1 GLY 10 H -1.60 0.24 0.11 -0.55 8.43 6.63 1nf3A1 GLY 10 HA2 -1.92 0.05 0.43 -0.51 4.01 2.06 1nf3A1 GLY 10 HA3 -0.59 0.14 0.71 -0.51 4.01 3.77 1nf3A1 ASP 11 H -0.08 0.20 0.19 -0.55 8.40 8.17 1nf3A1 ASP 11 HA 0.48 0.15 0.41 -0.75 4.63 4.92 1nf3A1 ASP 11 HB2 0.19 -0.08 0.17 -0.04 2.71 2.95 1nf3A1 ASP 11 HB3 0.17 0.12 0.04 -0.04 2.70 3.00 1nf3A1 GLY 12 H 0.21 0.20 0.11 -0.55 8.43 8.39 1nf3A1 GLY 12 HA2 0.11 -0.04 0.51 -0.51 4.01 4.08 1nf3A1 GLY 12 HA3 0.16 0.06 0.28 -0.51 4.01 4.00 1nf3A1 ALA 13 H -0.02 0.07 0.20 -0.55 8.40 8.11 1nf3A1 ALA 13 HA -0.39 -0.06 0.33 -0.75 4.34 3.46 1nf3A1 ALA 13 HB3 -0.31 0.08 -0.06 -0.04 1.41 1.08 1nf3A1 VAL 14 H -0.05 0.44 -0.43 -0.55 8.24 7.66 1nf3A1 VAL 14 HA -0.02 0.12 0.38 -0.75 4.13 3.85 1nf3A1 VAL 14 HB -0.02 -0.11 -0.18 -0.04 2.12 1.77 1nf3A1 VAL 14 HG13 0.06 0.06 -0.08 -0.04 0.97 0.97 1nf3A1 VAL 14 HG23 -0.09 0.07 -0.32 -0.04 0.95 0.58 1nf3A1 GLY 15 H -0.08 -0.04 -0.39 -0.55 8.43 7.37 1nf3A1 GLY 15 HA2 -0.04 0.03 0.17 -0.51 4.01 3.66 1nf3A1 GLY 15 HA3 -0.01 0.20 0.81 -0.51 4.01 4.50 1nf3A1 LYS 16 H -0.05 0.07 -0.05 -0.55 8.42 7.83 1nf3A1 LYS 16 HA -0.02 0.14 0.25 -0.75 4.32 3.93 1nf3A1 LYS 16 HB2 -0.02 -0.09 0.08 -0.04 1.87 1.80 1nf3A1 LYS 16 HB3 -0.02 0.13 -0.08 -0.04 1.79 1.78 1nf3A1 LYS 16 HG2 -0.10 0.06 -0.20 -0.04 1.46 1.18 1nf3A1 LYS 16 HG3 -0.10 -0.13 -0.13 -0.04 1.46 1.05 1nf3A1 LYS 16 HD2 -0.11 0.16 -0.45 -0.04 1.69 1.24 1nf3A1 LYS 16 HD3 -0.28 -0.01 -0.82 -0.04 1.68 0.53 1nf3A1 LYS 16 HE2 -0.06 0.09 -0.01 -0.04 2.99 2.98 1nf3A1 LYS 16 HE3 -0.22 0.06 -0.14 -0.04 2.99 2.65 1nf3A1 THR 17 H 0.01 0.04 -0.10 -0.55 8.28 7.67 1nf3A1 THR 17 HA 0.02 0.16 0.39 -0.75 4.39 4.21 1nf3A1 THR 17 HB 0.02 -0.06 0.05 -0.04 4.32 4.29 1nf3A1 THR 17 HG23 0.01 0.04 -0.12 -0.04 1.22 1.12 1nf3A1 CYS 18 H -0.03 -0.01 -0.27 -0.55 8.50 7.65 1nf3A1 CYS 18 HA -0.08 0.14 0.37 -0.75 4.58 4.26 1nf3A1 CYS 18 HB2 0.04 -0.06 0.04 -0.04 2.97 2.96 1nf3A1 CYS 18 HB3 0.19 0.01 -0.06 -0.04 2.97 3.07 1nf3A1 LEU 19 H 0.05 0.55 -0.25 -0.55 8.37 8.18 1nf3A1 LEU 19 HA 0.12 -0.08 0.37 -0.75 4.35 4.00 1nf3A1 LEU 19 HB2 0.03 -0.14 0.01 -0.04 1.64 1.50 1nf3A1 LEU 19 HB3 0.05 0.20 0.15 -0.04 1.64 2.00 1nf3A1 LEU 19 HG 0.11 -0.04 -0.15 -0.04 1.64 1.52 1nf3A1 LEU 19 HD13 -0.10 -0.02 -0.18 -0.04 0.93 0.59 1nf3A1 LEU 19 HD23 0.20 0.05 -0.27 -0.04 0.89 0.83 1nf3A1 LEU 20 H 0.07 0.46 -0.16 -0.55 8.37 8.19 1nf3A1 LEU 20 HA 0.12 0.03 0.30 -0.75 4.35 4.05 1nf3A1 LEU 20 HB2 -0.03 0.06 0.13 -0.04 1.64 1.77 1nf3A1 LEU 20 HB3 -0.09 0.00 -0.06 -0.04 1.64 1.46 1nf3A1 LEU 20 HG 0.12 0.07 0.01 -0.04 1.64 1.80 1nf3A1 LEU 20 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.82 1nf3A1 LEU 20 HD23 0.28 0.00 -0.11 -0.04 0.89 1.02 1nf3A1 ILE 21 H -0.04 0.63 -0.03 -0.55 8.25 8.26 1nf3A1 ILE 21 HA -0.17 0.03 0.44 -0.75 4.18 3.73 1nf3A1 ILE 21 HB -0.06 -0.01 0.12 -0.04 1.89 1.90 1nf3A1 ILE 21 HG12 -0.12 0.11 0.04 -0.04 1.49 1.47 1nf3A1 ILE 21 HG13 -0.08 -0.07 -0.05 -0.04 1.21 0.97 1nf3A1 ILE 21 HG23 -0.06 0.05 -0.12 -0.04 0.93 0.77 1nf3A1 ILE 21 HD13 -0.30 0.00 -0.07 -0.04 0.88 0.47 1nf3A1 SER 22 H 0.06 0.66 -0.11 -0.55 8.46 8.53 1nf3A1 SER 22 HA 0.07 0.12 0.38 -0.75 4.49 4.31 1nf3A1 SER 22 HB2 0.23 -0.05 0.09 -0.04 3.95 4.18 1nf3A1 SER 22 HB3 0.13 -0.02 0.20 -0.04 3.93 4.20 1nf3A1 TYR 23 H 0.12 0.50 -0.13 -0.55 8.29 8.22 1nf3A1 TYR 23 HA -0.09 -0.01 0.38 -0.75 4.56 4.09 1nf3A1 TYR 23 HB2 -0.10 -0.07 0.03 -0.04 3.06 2.89 1nf3A1 TYR 23 HB3 -0.39 0.10 0.14 -0.04 2.98 2.78 1nf3A1 TYR 23 HD2 -0.52 -0.03 -0.08 -0.04 7.15 6.48 1nf3A1 TYR 23 HE2 -0.28 -0.02 -0.05 -0.04 6.85 6.46 1nf3A1 THR 24 H -0.13 0.51 -0.07 -0.55 8.28 8.04 1nf3A1 THR 24 HA -0.46 0.09 0.50 -0.75 4.39 3.76 1nf3A1 THR 24 HB -0.20 -0.01 0.02 -0.04 4.32 4.09 1nf3A1 THR 24 HG23 -0.18 -0.00 -0.01 -0.04 1.22 0.98 1nf3A1 THR 25 H -0.11 0.49 -0.02 -0.55 8.28 8.10 1nf3A1 THR 25 HA -0.10 0.29 1.14 -0.75 4.39 4.97 1nf3A1 THR 25 HB -0.05 -0.03 0.14 -0.04 4.32 4.33 1nf3A1 THR 25 HG23 -0.10 -0.01 -0.12 -0.04 1.22 0.95 1nf3A1 ASN 26 H -0.07 0.36 -0.07 -0.55 8.53 8.21 1nf3A1 ASN 26 HA -0.01 0.18 0.40 -0.75 4.76 4.57 1nf3A1 ASN 26 HB2 -0.04 0.23 -0.06 -0.04 2.88 2.98 1nf3A1 ASN 26 HB3 -0.02 -0.10 0.25 -0.04 2.79 2.88 1nf3A1 ASN 26 HD21 -0.06 -0.04 -0.05 -0.04 7.03 6.84 1nf3A1 ASN 26 HD22 -0.05 0.02 -0.12 -0.04 7.74 7.54 1nf3A1 LYS 27 H -0.01 0.17 -0.31 -0.55 8.42 7.72 1nf3A1 LYS 27 HA 0.05 0.16 0.81 -0.75 4.32 4.58 1nf3A1 LYS 27 HB2 -0.01 -0.03 -0.10 -0.04 1.87 1.69 1nf3A1 LYS 27 HB3 0.01 -0.06 -0.13 -0.04 1.79 1.57 1nf3A1 LYS 27 HG2 0.01 0.00 -0.09 -0.04 1.46 1.34 1nf3A1 LYS 27 HG3 -0.01 0.26 -0.30 -0.04 1.46 1.37 1nf3A1 LYS 27 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1nf3A1 LYS 27 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.51 1nf3A1 LYS 27 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1nf3A1 LYS 27 HE3 -0.02 0.12 -0.01 -0.04 2.99 3.04 1nf3A1 PHE 28 H 0.16 0.20 0.00 -0.55 8.34 8.15 1nf3A1 PHE 28 HA -0.01 0.14 0.79 -0.75 4.62 4.79 1nf3A1 PHE 28 HB2 -0.01 0.09 -0.04 -0.04 3.15 3.15 1nf3A1 PHE 28 HB3 -0.00 -0.01 0.13 -0.04 3.06 3.13 1nf3A1 PHE 28 HD2 -0.00 0.06 -0.10 -0.04 7.28 7.21 1nf3A1 PHE 28 HE2 -0.00 -0.11 -0.08 -0.04 7.38 7.15 1nf3A1 PHE 28 HZ -0.01 -0.10 -0.04 -0.04 7.32 7.14 1nf3A1 PRO 29 HA -0.09 -0.02 0.29 -0.51 4.44 4.10 1nf3A1 PRO 29 HB2 -0.24 -0.04 -0.13 -0.04 2.28 1.82 1nf3A1 PRO 29 HB3 -0.10 0.05 -0.04 -0.04 2.02 1.89 1nf3A1 PRO 29 HG2 -0.12 -0.05 -0.11 -0.04 2.03 1.72 1nf3A1 PRO 29 HG3 -0.08 0.08 -0.05 -0.04 2.03 1.94 1nf3A1 PRO 29 HD2 -0.35 -0.04 0.11 -0.04 3.68 3.36 1nf3A1 PRO 29 HD3 -0.07 0.37 -0.02 -0.04 3.65 3.89 1nf3A1 SER 30 H -0.05 0.05 0.10 -0.55 8.46 8.01 1nf3A1 SER 30 HA -0.01 0.14 0.46 -0.75 4.49 4.32 1nf3A1 SER 30 HB2 0.00 0.04 0.14 -0.04 3.95 4.10 1nf3A1 SER 30 HB3 -0.01 -0.13 0.23 -0.04 3.93 3.98 1nf3A1 GLU 31 H -0.01 0.08 0.08 -0.55 8.60 8.20 1nf3A1 GLU 31 HA 0.03 0.19 0.80 -0.75 4.29 4.55 1nf3A1 GLU 31 HB2 0.02 0.00 0.02 -0.04 2.09 2.10 1nf3A1 GLU 31 HB3 0.01 0.00 0.02 -0.04 1.99 1.98 1nf3A1 GLU 31 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 1nf3A1 GLU 31 HG3 0.03 0.20 -0.12 -0.04 2.34 2.41 1nf3A1 TYR 32 H 0.15 0.12 0.11 -0.55 8.29 8.12 1nf3A1 TYR 32 HA -0.04 0.02 0.45 -0.75 4.56 4.23 1nf3A1 TYR 32 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 1nf3A1 TYR 32 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 1nf3A1 TYR 32 HD2 0.01 0.03 -0.08 -0.04 7.15 7.06 1nf3A1 TYR 32 HE2 0.03 -0.02 -0.09 -0.04 6.85 6.73 1nf3A1 VAL 33 H 0.13 0.20 0.11 -0.55 8.24 8.13 1nf3A1 VAL 33 HA -0.24 0.20 0.78 -0.75 4.13 4.11 1nf3A1 VAL 33 HB -0.01 -0.06 0.08 -0.04 2.12 2.09 1nf3A1 VAL 33 HG13 -0.05 0.04 -0.07 -0.04 0.97 0.86 1nf3A1 VAL 33 HG23 -0.03 0.05 -0.21 -0.04 0.95 0.72 1nf3A1 PRO 34 HA 0.14 -0.11 0.51 -0.51 4.44 4.46 1nf3A1 PRO 34 HB2 0.07 0.08 0.00 -0.04 2.28 2.39 1nf3A1 PRO 34 HB3 0.13 -0.06 0.09 -0.04 2.02 2.14 1nf3A1 PRO 34 HG2 -0.15 0.08 0.04 -0.04 2.03 1.96 1nf3A1 PRO 34 HG3 -0.57 -0.03 0.01 -0.04 2.03 1.41 1nf3A1 PRO 34 HD2 -0.18 0.15 0.16 -0.04 3.68 3.76 1nf3A1 PRO 34 HD3 -0.60 0.22 0.06 -0.04 3.65 3.29 1nf3A1 THR 35 H 0.14 -0.03 0.21 -0.55 8.28 8.05 1nf3A1 THR 35 HA 0.02 0.16 0.53 -0.75 4.39 4.35 1nf3A1 THR 35 HB 0.07 0.03 -0.07 -0.04 4.32 4.31 1nf3A1 THR 35 HG23 0.01 0.01 -0.56 -0.04 1.22 0.64 1nf3A1 VAL 36 H -0.04 0.10 0.07 -0.55 8.24 7.82 1nf3A1 VAL 36 HA -0.35 0.13 0.84 -0.75 4.13 4.00 1nf3A1 VAL 36 HB -0.11 0.00 0.14 -0.04 2.12 2.11 1nf3A1 VAL 36 HG13 -0.32 0.01 -0.07 -0.04 0.97 0.56 1nf3A1 VAL 36 HG23 -0.42 0.01 -0.09 -0.04 0.95 0.41 1nf3A1 PHE 37 H 0.05 0.10 0.07 -0.55 8.34 8.00 1nf3A1 PHE 37 HA -0.02 0.23 0.51 -0.75 4.62 4.58 1nf3A1 PHE 37 HB2 -0.05 0.13 -0.08 -0.04 3.15 3.12 1nf3A1 PHE 37 HB3 -0.07 -0.07 -0.00 -0.04 3.06 2.87 1nf3A1 PHE 37 HD2 -0.05 -0.03 -0.32 -0.04 7.28 6.84 1nf3A1 PHE 37 HE2 -0.01 0.01 -0.21 -0.04 7.38 7.13 1nf3A1 PHE 37 HZ 0.21 0.06 -0.11 -0.04 7.32 7.43 1nf3A1 ASP 38 H -0.39 0.62 0.22 -0.55 8.40 8.30 1nf3A1 ASP 38 HA -0.12 0.15 0.79 -0.75 4.63 4.69 1nf3A1 ASP 38 HB2 -0.01 -0.10 0.02 -0.04 2.71 2.57 1nf3A1 ASP 38 HB3 -0.40 0.06 -0.05 -0.04 2.70 2.27 1nf3A1 ASN 39 H -0.44 0.24 0.19 -0.55 8.53 7.97 1nf3A1 ASN 39 HA -0.64 0.35 1.06 -0.75 4.76 4.78 1nf3A1 ASN 39 HB2 -0.53 0.02 -0.09 -0.04 2.88 2.25 1nf3A1 ASN 39 HB3 -0.19 -0.06 0.11 -0.04 2.79 2.61 1nf3A1 ASN 39 HD21 -0.14 0.01 -0.10 -0.04 7.03 6.75 1nf3A1 ASN 39 HD22 -0.10 -0.05 -0.06 -0.04 7.74 7.50 1nf3A1 TYR 40 H -0.11 0.72 0.42 -0.55 8.29 8.76 1nf3A1 TYR 40 HA -0.10 0.17 0.88 -0.75 4.56 4.77 1nf3A1 TYR 40 HB2 -0.06 -0.01 -0.03 -0.04 3.06 2.92 1nf3A1 TYR 40 HB3 -0.06 0.02 0.14 -0.04 2.98 3.04 1nf3A1 TYR 40 HD2 -0.07 0.10 -0.06 -0.04 7.15 7.07 1nf3A1 TYR 40 HE2 -0.05 -0.03 -0.11 -0.04 6.85 6.62 1nf3A1 ALA 41 H 0.09 0.27 0.25 -0.55 8.40 8.46 1nf3A1 ALA 41 HA 0.06 0.30 1.01 -0.75 4.34 4.96 1nf3A1 ALA 41 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 1nf3A1 VAL 42 H 0.04 0.58 0.41 -0.55 8.24 8.72 1nf3A1 VAL 42 HA -0.02 0.16 0.77 -0.75 4.13 4.30 1nf3A1 VAL 42 HB -0.08 0.06 0.15 -0.04 2.12 2.20 1nf3A1 VAL 42 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 1nf3A1 VAL 42 HG23 -0.00 0.00 -0.15 -0.04 0.95 0.76 1nf3A1 THR 43 H -0.02 0.22 0.23 -0.55 8.28 8.17 1nf3A1 THR 43 HA 0.05 0.30 1.03 -0.75 4.39 5.01 1nf3A1 THR 43 HB 0.00 -0.04 0.16 -0.04 4.32 4.40 1nf3A1 THR 43 HG23 0.03 -0.05 -0.16 -0.04 1.22 1.01 1nf3A1 VAL 44 H 0.09 0.73 0.35 -0.55 8.24 8.85 1nf3A1 VAL 44 HA 0.01 0.13 0.86 -0.75 4.13 4.38 1nf3A1 VAL 44 HB 0.03 0.02 -0.09 -0.04 2.12 2.04 1nf3A1 VAL 44 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 1nf3A1 VAL 44 HG23 0.07 0.01 -0.06 -0.04 0.95 0.93 1nf3A1 MET 45 H 0.02 0.15 0.07 -0.55 8.47 8.17 1nf3A1 MET 45 HA 0.09 0.23 0.40 -0.75 4.52 4.49 1nf3A1 MET 45 HB2 0.02 -0.02 0.09 -0.04 2.15 2.20 1nf3A1 MET 45 HB3 0.04 -0.08 -0.16 -0.04 2.03 1.78 1nf3A1 MET 45 HG2 0.02 0.01 -0.04 -0.04 2.63 2.57 1nf3A1 MET 45 HG3 0.02 0.02 -0.07 -0.04 2.56 2.48 1nf3A1 MET 45 HE3 0.03 -0.02 -0.28 -0.04 2.10 1.79 1nf3A1 ILE 46 H 0.14 0.83 0.23 -0.55 8.25 8.90 1nf3A1 ILE 46 HA -0.05 0.10 0.85 -0.75 4.18 4.33 1nf3A1 ILE 46 HB -0.58 0.07 0.13 -0.04 1.89 1.46 1nf3A1 ILE 46 HG12 -0.17 -0.01 -0.19 -0.04 1.49 1.08 1nf3A1 ILE 46 HG13 -0.19 0.07 -0.39 -0.04 1.21 0.66 1nf3A1 ILE 46 HG23 -0.24 0.00 -0.12 -0.04 0.93 0.54 1nf3A1 ILE 46 HD13 -0.71 0.00 -0.10 -0.04 0.88 0.03 1nf3A1 GLY 47 H 0.00 0.19 0.07 -0.55 8.43 8.14 1nf3A1 GLY 47 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 1nf3A1 GLY 47 HA3 0.04 0.17 0.50 -0.51 4.01 4.21 1nf3A1 GLY 48 H 0.03 0.03 -0.36 -0.55 8.43 7.60 1nf3A1 GLY 48 HA2 0.03 -0.02 0.20 -0.51 4.01 3.71 1nf3A1 GLY 48 HA3 0.03 0.14 0.46 -0.51 4.01 4.13 1nf3A1 GLU 49 H 0.10 0.26 -0.65 -0.55 8.60 7.77 1nf3A1 GLU 49 HA 0.05 0.24 0.96 -0.75 4.29 4.79 1nf3A1 GLU 49 HB2 0.17 0.10 0.01 -0.04 2.09 2.33 1nf3A1 GLU 49 HB3 0.03 0.02 -0.01 -0.04 1.99 1.98 1nf3A1 GLU 49 HG2 0.06 0.09 -0.24 -0.04 2.34 2.20 1nf3A1 GLU 49 HG3 0.04 -0.02 -0.05 -0.04 2.34 2.27 1nf3A1 PRO 50 HA 0.10 0.04 0.35 -0.51 4.44 4.42 1nf3A1 PRO 50 HB2 -0.00 -0.02 -0.07 -0.04 2.28 2.15 1nf3A1 PRO 50 HB3 0.03 0.14 0.03 -0.04 2.02 2.17 1nf3A1 PRO 50 HG2 0.00 0.00 -0.01 -0.04 2.03 1.98 1nf3A1 PRO 50 HG3 0.02 0.05 0.03 -0.04 2.03 2.08 1nf3A1 PRO 50 HD2 -0.01 0.06 0.14 -0.04 3.68 3.84 1nf3A1 PRO 50 HD3 0.02 0.20 0.26 -0.04 3.65 4.09 1nf3A1 TYR 51 H 0.20 0.39 0.35 -0.55 8.29 8.68 1nf3A1 TYR 51 HA 0.02 -0.01 1.00 -0.75 4.56 4.81 1nf3A1 TYR 51 HB2 0.03 0.18 0.20 -0.04 3.06 3.43 1nf3A1 TYR 51 HB3 0.03 0.03 -0.04 -0.04 2.98 2.96 1nf3A1 TYR 51 HD2 0.02 0.11 -0.14 -0.04 7.15 7.09 1nf3A1 TYR 51 HE2 0.01 0.06 -0.05 -0.04 6.85 6.83 1nf3A1 THR 52 H 0.09 0.57 0.34 -0.55 8.28 8.73 1nf3A1 THR 52 HA 0.08 0.25 0.92 -0.75 4.39 4.88 1nf3A1 THR 52 HB 0.05 -0.04 0.13 -0.04 4.32 4.43 1nf3A1 THR 52 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.05 1nf3A1 LEU 53 H 0.08 0.71 0.36 -0.55 8.37 8.98 1nf3A1 LEU 53 HA 0.12 0.24 0.98 -0.75 4.35 4.94 1nf3A1 LEU 53 HB2 0.11 -0.00 -0.05 -0.04 1.64 1.66 1nf3A1 LEU 53 HB3 0.09 -0.05 0.12 -0.04 1.64 1.76 1nf3A1 LEU 53 HG 0.15 -0.05 -0.26 -0.04 1.64 1.44 1nf3A1 LEU 53 HD13 0.15 0.06 -0.06 -0.04 0.93 1.03 1nf3A1 LEU 53 HD23 0.21 -0.02 -0.11 -0.04 0.89 0.92 1nf3A1 GLY 54 H 0.15 0.66 0.25 -0.55 8.43 8.94 1nf3A1 GLY 54 HA2 0.14 0.16 0.93 -0.51 4.01 4.73 1nf3A1 GLY 54 HA3 0.29 0.01 0.35 -0.51 4.01 4.15 1nf3A1 LEU 55 H 0.10 0.62 0.31 -0.55 8.37 8.85 1nf3A1 LEU 55 HA 0.26 0.30 0.99 -0.75 4.35 5.14 1nf3A1 LEU 55 HB2 0.15 -0.08 0.06 -0.04 1.64 1.73 1nf3A1 LEU 55 HB3 0.17 -0.06 -0.05 -0.04 1.64 1.65 1nf3A1 LEU 55 HG 0.14 0.05 -0.32 -0.04 1.64 1.46 1nf3A1 LEU 55 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.78 1nf3A1 LEU 55 HD23 0.28 0.02 -0.12 -0.04 0.89 1.03 1nf3A1 PHE 56 H 0.34 0.75 0.42 -0.55 8.34 9.30 1nf3A1 PHE 56 HA -0.11 0.23 1.28 -0.75 4.62 5.26 1nf3A1 PHE 56 HB2 -0.05 -0.00 0.15 -0.04 3.15 3.21 1nf3A1 PHE 56 HB3 -0.19 0.00 -0.01 -0.04 3.06 2.82 1nf3A1 PHE 56 HD2 -0.07 0.01 -0.28 -0.04 7.28 6.90 1nf3A1 PHE 56 HE2 0.10 -0.04 -0.12 -0.04 7.38 7.29 1nf3A1 PHE 56 HZ 0.06 -0.02 -0.09 -0.04 7.32 7.22 1nf3A1 ASP 57 H -0.09 0.75 0.39 -0.55 8.40 8.90 1nf3A1 ASP 57 HA 0.04 0.04 0.66 -0.75 4.63 4.61 1nf3A1 ASP 57 HB2 0.15 0.04 0.07 -0.04 2.71 2.93 1nf3A1 ASP 57 HB3 0.00 -0.12 0.06 -0.04 2.70 2.60 1nf3A1 THR 58 H 0.00 0.24 0.25 -0.55 8.28 8.22 1nf3A1 THR 58 HA -0.03 0.25 0.89 -0.75 4.39 4.75 1nf3A1 THR 58 HB 0.08 -0.04 0.10 -0.04 4.32 4.43 1nf3A1 THR 58 HG23 0.07 0.04 -0.22 -0.04 1.22 1.07 1nf3A1 ALA 59 H 0.10 0.29 0.08 -0.55 8.40 8.32 1nf3A1 ALA 59 HA 0.13 -0.04 0.63 -0.75 4.34 4.31 1nf3A1 ALA 59 HB3 0.25 0.02 0.16 -0.04 1.41 1.79 1nf3A1 GLY 60 H 0.13 0.03 0.25 -0.55 8.43 8.30 1nf3A1 GLY 60 HA2 0.08 0.25 0.44 -0.51 4.01 4.27 1nf3A1 GLY 60 HA3 0.09 -0.05 0.08 -0.51 4.01 3.62 1nf3A1 LEU 61 H 0.25 0.04 -0.09 -0.55 8.37 8.02 1nf3A1 LEU 61 HA 0.16 0.04 0.52 -0.75 4.35 4.32 1nf3A1 LEU 61 HB2 0.18 0.08 0.11 -0.04 1.64 1.97 1nf3A1 LEU 61 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 1nf3A1 LEU 61 HG 0.21 -0.12 0.11 -0.04 1.64 1.80 1nf3A1 LEU 61 HD13 0.12 0.04 0.03 -0.04 0.93 1.07 1nf3A1 LEU 61 HD23 0.14 0.01 0.02 -0.04 0.89 1.03 1nf3A1 GLU 62 H 0.08 0.15 0.22 -0.55 8.60 8.50 1nf3A1 GLU 62 HA 0.09 0.19 0.40 -0.75 4.29 4.22 1nf3A1 GLU 62 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 1nf3A1 GLU 62 HB3 0.01 0.07 0.13 -0.04 1.99 2.16 1nf3A1 GLU 62 HG2 0.03 -0.06 0.15 -0.04 2.34 2.42 1nf3A1 GLU 62 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1nf3A1 ASP 63 H -0.11 0.01 -0.30 -0.55 8.40 7.46 1nf3A1 ASP 63 HA -0.13 0.09 0.38 -0.75 4.63 4.23 1nf3A1 ASP 63 HB2 -0.72 -0.04 -0.01 -0.04 2.71 1.90 1nf3A1 ASP 63 HB3 -0.49 0.07 -0.00 -0.04 2.70 2.24 1nf3A1 TYR 64 H -0.06 0.30 -0.52 -0.55 8.29 7.47 1nf3A1 TYR 64 HA 0.05 0.19 0.83 -0.75 4.56 4.87 1nf3A1 TYR 64 HB2 0.09 0.12 0.08 -0.04 3.06 3.31 1nf3A1 TYR 64 HB3 0.07 0.00 0.19 -0.04 2.98 3.21 1nf3A1 TYR 64 HD2 0.06 0.02 -0.03 -0.04 7.15 7.16 1nf3A1 TYR 64 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.75 1nf3A1 ASP 65 H 0.08 0.63 -0.31 -0.55 8.40 8.24 1nf3A1 ASP 65 HA 0.13 0.06 0.38 -0.75 4.63 4.44 1nf3A1 ASP 65 HB2 0.04 -0.01 0.12 -0.04 2.71 2.81 1nf3A1 ASP 65 HB3 0.04 0.03 -0.03 -0.04 2.70 2.70 1nf3A1 ARG 66 H 0.07 0.13 -0.20 -0.55 8.46 7.91 1nf3A1 ARG 66 HA 0.05 0.07 0.33 -0.75 4.34 4.04 1nf3A1 ARG 66 HB2 0.05 -0.01 0.10 -0.04 1.90 2.00 1nf3A1 ARG 66 HB3 0.07 -0.01 0.04 -0.04 1.80 1.86 1nf3A1 ARG 66 HG2 0.04 -0.02 0.00 -0.04 1.67 1.65 1nf3A1 ARG 66 HG3 0.04 0.02 -0.13 -0.04 1.67 1.57 1nf3A1 ARG 66 HD2 0.04 0.04 0.13 -0.04 3.22 3.39 1nf3A1 ARG 66 HD3 0.04 -0.02 0.04 -0.04 3.22 3.23 1nf3A1 LEU 67 H 0.11 0.23 -0.36 -0.55 8.37 7.81 1nf3A1 LEU 67 HA 0.03 0.10 0.55 -0.75 4.35 4.27 1nf3A1 LEU 67 HB2 0.09 0.12 0.08 -0.04 1.64 1.89 1nf3A1 LEU 67 HB3 0.04 -0.02 0.06 -0.04 1.64 1.68 1nf3A1 LEU 67 HG 0.12 -0.07 0.01 -0.04 1.64 1.66 1nf3A1 LEU 67 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.85 1nf3A1 LEU 67 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1nf3A1 ARG 68 H 0.07 0.40 -0.07 -0.55 8.46 8.30 1nf3A1 ARG 68 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1nf3A1 ARG 68 HB2 0.13 0.03 0.17 -0.04 1.90 2.19 1nf3A1 ARG 68 HB3 0.02 0.08 0.08 -0.04 1.80 1.95 1nf3A1 ARG 68 HG2 -0.04 0.00 -0.12 -0.04 1.67 1.48 1nf3A1 ARG 68 HG3 0.09 -0.10 0.07 -0.04 1.67 1.68 1nf3A1 ARG 68 HD2 0.53 0.01 -0.06 -0.04 3.22 3.66 1nf3A1 ARG 68 HD3 0.40 -0.09 -0.07 -0.04 3.22 3.43 1nf3A1 PRO 69 HA -1.12 0.03 0.37 -0.51 4.44 3.21 1nf3A1 PRO 69 HB2 -0.07 0.05 -0.03 -0.04 2.28 2.19 1nf3A1 PRO 69 HB3 -0.19 0.04 0.07 -0.04 2.02 1.89 1nf3A1 PRO 69 HG2 0.03 0.04 0.02 -0.04 2.03 2.07 1nf3A1 PRO 69 HG3 -0.24 0.01 0.02 -0.04 2.03 1.77 1nf3A1 PRO 69 HD2 -0.04 0.26 -0.19 -0.04 3.68 3.67 1nf3A1 PRO 69 HD3 -0.04 0.17 0.10 -0.04 3.65 3.84 1nf3A1 LEU 70 H -0.10 0.43 -0.52 -0.55 8.37 7.63 1nf3A1 LEU 70 HA -0.00 0.01 0.35 -0.75 4.35 3.95 1nf3A1 LEU 70 HB2 0.08 0.11 0.09 -0.04 1.64 1.88 1nf3A1 LEU 70 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 1nf3A1 LEU 70 HG -0.02 0.05 0.08 -0.04 1.64 1.71 1nf3A1 LEU 70 HD13 -0.09 -0.02 0.04 -0.04 0.93 0.82 1nf3A1 LEU 70 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.82 1nf3A1 SER 71 H -0.11 0.49 -0.19 -0.55 8.46 8.11 1nf3A1 SER 71 HA 0.27 0.06 0.49 -0.75 4.49 4.55 1nf3A1 SER 71 HB2 -0.02 0.04 -0.04 -0.04 3.95 3.89 1nf3A1 SER 71 HB3 0.09 -0.06 -0.04 -0.04 3.93 3.88 1nf3A1 TYR 72 H -0.13 0.32 -0.31 -0.55 8.29 7.63 1nf3A1 TYR 72 HA 0.06 0.02 0.29 -0.75 4.56 4.18 1nf3A1 TYR 72 HB2 0.05 0.15 0.08 -0.04 3.06 3.29 1nf3A1 TYR 72 HB3 0.19 -0.02 -0.08 -0.04 2.98 3.02 1nf3A1 TYR 72 HD2 -0.09 0.02 -0.17 -0.04 7.15 6.87 1nf3A1 TYR 72 HE2 -0.01 -0.04 -0.18 -0.04 6.85 6.58 1nf3A1 PRO 73 HA 0.07 -0.04 0.33 -0.51 4.44 4.30 1nf3A1 PRO 73 HB2 0.03 0.05 0.02 -0.04 2.28 2.35 1nf3A1 PRO 73 HB3 0.04 -0.11 0.07 -0.04 2.02 1.99 1nf3A1 PRO 73 HG2 0.06 0.02 0.04 -0.04 2.03 2.10 1nf3A1 PRO 73 HG3 0.09 -0.06 0.03 -0.04 2.03 2.05 1nf3A1 PRO 73 HD2 0.06 0.31 -0.20 -0.04 3.68 3.81 1nf3A1 PRO 73 HD3 0.11 0.28 0.09 -0.04 3.65 4.09 1nf3A1 GLN 74 H 0.02 0.47 0.23 -0.55 8.47 8.65 1nf3A1 GLN 74 HA -0.01 0.15 0.34 -0.75 4.36 4.09 1nf3A1 GLN 74 HB2 -0.07 0.17 0.07 -0.04 2.15 2.28 1nf3A1 GLN 74 HB3 -0.02 -0.07 0.15 -0.04 2.02 2.04 1nf3A1 GLN 74 HG2 0.01 0.02 -0.02 -0.04 2.40 2.36 1nf3A1 GLN 74 HG3 0.00 -0.12 -0.51 -0.04 2.39 1.72 1nf3A1 GLN 74 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 1nf3A1 GLN 74 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 1nf3A1 THR 75 H -0.07 0.40 -0.21 -0.55 8.28 7.85 1nf3A1 THR 75 HA -0.26 -0.01 0.48 -0.75 4.39 3.85 1nf3A1 THR 75 HB -0.38 -0.03 0.05 -0.04 4.32 3.92 1nf3A1 THR 75 HG23 -0.97 -0.06 -0.11 -0.04 1.22 0.03 1nf3A1 ASP 76 H -0.15 0.54 0.47 -0.55 8.40 8.70 1nf3A1 ASP 76 HA -0.03 0.17 0.76 -0.75 4.63 4.77 1nf3A1 ASP 76 HB2 -0.03 -0.06 0.23 -0.04 2.71 2.81 1nf3A1 ASP 76 HB3 -0.00 0.05 0.12 -0.04 2.70 2.82 1nf3A1 VAL 77 H -0.17 0.35 0.33 -0.55 8.24 8.20 1nf3A1 VAL 77 HA 0.04 0.42 0.66 -0.75 4.13 4.49 1nf3A1 VAL 77 HB -0.00 0.13 -0.21 -0.04 2.12 2.00 1nf3A1 VAL 77 HG13 -0.02 -0.05 -0.19 -0.04 0.97 0.66 1nf3A1 VAL 77 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.80 1nf3A1 PHE 78 H 0.28 0.63 0.36 -0.55 8.34 9.06 1nf3A1 PHE 78 HA 0.03 0.21 1.12 -0.75 4.62 5.23 1nf3A1 PHE 78 HB2 0.15 0.08 0.07 -0.04 3.15 3.41 1nf3A1 PHE 78 HB3 0.04 -0.09 -0.10 -0.04 3.06 2.87 1nf3A1 PHE 78 HD2 0.02 0.08 -0.16 -0.04 7.28 7.18 1nf3A1 PHE 78 HE2 -0.07 0.02 -0.11 -0.04 7.38 7.18 1nf3A1 PHE 78 HZ -0.26 0.01 -0.05 -0.04 7.32 6.98 1nf3A1 LEU 79 H 0.14 0.64 0.29 -0.55 8.37 8.90 1nf3A1 LEU 79 HA 0.06 0.16 0.90 -0.75 4.35 4.72 1nf3A1 LEU 79 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.64 1nf3A1 LEU 79 HB3 -0.09 -0.06 -0.09 -0.04 1.64 1.36 1nf3A1 LEU 79 HG -0.11 0.05 -0.24 -0.04 1.64 1.30 1nf3A1 LEU 79 HD13 -0.49 -0.03 -0.19 -0.04 0.93 0.18 1nf3A1 LEU 79 HD23 -0.17 0.02 -0.13 -0.04 0.89 0.57 1nf3A1 VAL 80 H 0.16 0.74 0.24 -0.55 8.24 8.84 1nf3A1 VAL 80 HA -0.02 0.12 0.81 -0.75 4.13 4.29 1nf3A1 VAL 80 HB 0.19 0.02 0.14 -0.04 2.12 2.42 1nf3A1 VAL 80 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.88 1nf3A1 VAL 80 HG23 -0.09 0.02 -0.18 -0.04 0.95 0.67 1nf3A1 CYS 81 H -0.15 0.81 0.44 -0.55 8.50 9.05 1nf3A1 CYS 81 HA 0.03 0.34 1.14 -0.75 4.58 5.33 1nf3A1 CYS 81 HB2 -0.13 -0.08 -0.06 -0.04 2.97 2.65 1nf3A1 CYS 81 HB3 -0.10 -0.09 -0.10 -0.04 2.97 2.63 1nf3A1 PHE 82 H -0.22 0.60 0.33 -0.55 8.34 8.50 1nf3A1 PHE 82 HA 0.05 -0.00 0.57 -0.75 4.62 4.49 1nf3A1 PHE 82 HB2 0.20 -0.11 -0.31 -0.04 3.15 2.88 1nf3A1 PHE 82 HB3 0.17 0.16 -0.36 -0.04 3.06 2.99 1nf3A1 PHE 82 HD2 0.19 0.13 -0.36 -0.04 7.28 7.20 1nf3A1 PHE 82 HE2 0.16 0.01 -0.22 -0.04 7.38 7.28 1nf3A1 PHE 82 HZ -0.00 -0.02 -0.15 -0.04 7.32 7.11 1nf3A1 SER 83 H 0.17 0.12 0.16 -0.55 8.46 8.36 1nf3A1 SER 83 HA -0.09 0.13 0.71 -0.75 4.49 4.49 1nf3A1 SER 83 HB2 0.01 0.12 0.12 -0.04 3.95 4.16 1nf3A1 SER 83 HB3 0.08 -0.03 0.15 -0.04 3.93 4.09 1nf3A1 VAL 84 H -0.09 0.61 0.27 -0.55 8.24 8.49 1nf3A1 VAL 84 HA 0.25 0.08 0.39 -0.75 4.13 4.09 1nf3A1 VAL 84 HB 0.04 0.16 0.15 -0.04 2.12 2.43 1nf3A1 VAL 84 HG13 -0.04 -0.00 0.01 -0.04 0.97 0.89 1nf3A1 VAL 84 HG23 -0.02 0.07 -0.10 -0.04 0.95 0.86 1nf3A1 VAL 85 H 0.04 0.03 -0.54 -0.55 8.24 7.22 1nf3A1 VAL 85 HA 0.03 0.23 0.92 -0.75 4.13 4.55 1nf3A1 VAL 85 HB 0.02 0.08 0.08 -0.04 2.12 2.26 1nf3A1 VAL 85 HG13 0.01 0.01 -0.30 -0.04 0.97 0.65 1nf3A1 VAL 85 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.82 1nf3A1 SER 86 H 0.13 0.51 -0.35 -0.55 8.46 8.21 1nf3A1 SER 86 HA 0.07 0.31 0.94 -0.75 4.49 5.06 1nf3A1 SER 86 HB2 0.07 0.09 -0.05 -0.04 3.95 4.02 1nf3A1 SER 86 HB3 0.14 -0.06 0.25 -0.04 3.93 4.23 1nf3A1 PRO 87 HA 0.11 0.05 0.37 -0.51 4.44 4.46 1nf3A1 PRO 87 HB2 0.06 0.02 0.04 -0.04 2.28 2.36 1nf3A1 PRO 87 HB3 0.06 0.08 0.07 -0.04 2.02 2.18 1nf3A1 PRO 87 HG2 0.03 0.09 0.03 -0.04 2.03 2.14 1nf3A1 PRO 87 HG3 0.03 0.19 0.03 -0.04 2.03 2.24 1nf3A1 PRO 87 HD2 0.05 0.15 0.08 -0.04 3.68 3.92 1nf3A1 PRO 87 HD3 0.05 0.14 -0.43 -0.04 3.65 3.37 1nf3A1 SER 88 H 0.09 0.15 -0.27 -0.55 8.46 7.87 1nf3A1 SER 88 HA 0.07 0.13 0.46 -0.75 4.49 4.40 1nf3A1 SER 88 HB2 0.07 0.03 0.03 -0.04 3.95 4.04 1nf3A1 SER 88 HB3 0.06 0.08 0.07 -0.04 3.93 4.10 1nf3A1 SER 89 H 0.16 0.27 -0.13 -0.55 8.46 8.21 1nf3A1 SER 89 HA 0.23 0.03 0.48 -0.75 4.49 4.48 1nf3A1 SER 89 HB2 0.23 -0.04 0.20 -0.04 3.95 4.30 1nf3A1 SER 89 HB3 0.17 0.00 0.19 -0.04 3.93 4.25 1nf3A1 PHE 90 H 0.27 0.38 -0.14 -0.55 8.34 8.30 1nf3A1 PHE 90 HA -0.40 0.03 0.37 -0.75 4.62 3.87 1nf3A1 PHE 90 HB2 -0.21 -0.01 0.01 -0.04 3.15 2.90 1nf3A1 PHE 90 HB3 -0.13 0.16 0.11 -0.04 3.06 3.15 1nf3A1 PHE 90 HD2 -1.30 0.01 -0.07 -0.04 7.28 5.88 1nf3A1 PHE 90 HE2 -0.38 0.02 -0.08 -0.04 7.38 6.90 1nf3A1 PHE 90 HZ -0.23 0.11 -0.19 -0.04 7.32 6.97 1nf3A1 GLU 91 H 0.08 0.53 -0.10 -0.55 8.60 8.57 1nf3A1 GLU 91 HA -0.17 0.04 0.36 -0.75 4.29 3.77 1nf3A1 GLU 91 HB2 0.02 0.08 0.18 -0.04 2.09 2.33 1nf3A1 GLU 91 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 1nf3A1 GLU 91 HG2 0.06 0.19 0.10 -0.04 2.34 2.65 1nf3A1 GLU 91 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 1nf3A1 ASN 92 H 0.07 0.42 -0.30 -0.55 8.53 8.17 1nf3A1 ASN 92 HA -0.07 0.03 0.49 -0.75 4.76 4.45 1nf3A1 ASN 92 HB2 0.27 0.08 0.21 -0.04 2.88 3.40 1nf3A1 ASN 92 HB3 0.02 -0.10 0.14 -0.04 2.79 2.81 1nf3A1 ASN 92 HD21 0.07 -0.03 -0.01 -0.04 7.03 7.02 1nf3A1 ASN 92 HD22 0.18 -0.11 -0.00 -0.04 7.74 7.76 1nf3A1 VAL 93 H 0.02 0.49 -0.39 -0.55 8.24 7.82 1nf3A1 VAL 93 HA 0.34 -0.06 0.44 -0.75 4.13 4.09 1nf3A1 VAL 93 HB -0.30 0.20 0.16 -0.04 2.12 2.14 1nf3A1 VAL 93 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1nf3A1 VAL 93 HG23 0.16 0.03 -0.01 -0.04 0.95 1.09 1nf3A1 LYS 94 H -0.19 0.31 -0.11 -0.55 8.42 7.88 1nf3A1 LYS 94 HA -0.10 0.15 0.53 -0.75 4.32 4.14 1nf3A1 LYS 94 HB2 -0.12 0.03 0.06 -0.04 1.87 1.81 1nf3A1 LYS 94 HB3 -0.22 -0.05 0.06 -0.04 1.79 1.54 1nf3A1 LYS 94 HG2 -0.17 0.12 0.14 -0.04 1.46 1.51 1nf3A1 LYS 94 HG3 -0.11 0.04 -0.29 -0.04 1.46 1.06 1nf3A1 LYS 94 HD2 -0.15 -0.05 -0.01 -0.04 1.69 1.44 1nf3A1 LYS 94 HD3 -0.10 -0.03 -0.02 -0.04 1.68 1.49 1nf3A1 LYS 94 HE2 -0.08 0.03 -0.08 -0.04 2.99 2.82 1nf3A1 LYS 94 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.85 1nf3A1 GLU 95 H -0.12 0.18 -0.17 -0.55 8.60 7.95 1nf3A1 GLU 95 HA -0.12 0.24 0.83 -0.75 4.29 4.49 1nf3A1 GLU 95 HB2 -0.12 -0.07 0.02 -0.04 2.09 1.88 1nf3A1 GLU 95 HB3 -0.11 -0.02 0.08 -0.04 1.99 1.90 1nf3A1 GLU 95 HG2 -0.09 0.01 -0.20 -0.04 2.34 2.02 1nf3A1 GLU 95 HG3 -0.10 0.40 0.10 -0.04 2.34 2.70 1nf3A1 LYS 96 H -0.25 0.47 -0.07 -0.55 8.42 8.02 1nf3A1 LYS 96 HA -0.31 0.23 0.98 -0.75 4.32 4.46 1nf3A1 LYS 96 HB2 -0.46 -0.01 -0.06 -0.04 1.87 1.30 1nf3A1 LYS 96 HB3 -1.01 -0.04 0.19 -0.04 1.79 0.90 1nf3A1 LYS 96 HG2 -1.38 0.00 -0.24 -0.04 1.46 -0.20 1nf3A1 LYS 96 HG3 -0.54 0.04 0.00 -0.04 1.46 0.92 1nf3A1 LYS 96 HD2 -0.48 -0.02 0.00 -0.04 1.69 1.15 1nf3A1 LYS 96 HD3 -1.28 -0.06 -0.01 -0.04 1.68 0.29 1nf3A1 LYS 96 HE2 -0.76 0.03 -0.06 -0.04 2.99 2.16 1nf3A1 LYS 96 HE3 -0.34 0.03 -0.01 -0.04 2.99 2.64 1nf3A1 TRP 97 H -0.67 0.35 0.21 -0.55 7.97 7.32 1nf3A1 TRP 97 HA -0.06 0.01 0.34 -0.75 4.62 4.15 1nf3A1 TRP 97 HB2 -0.06 0.05 0.16 -0.04 3.23 3.35 1nf3A1 TRP 97 HB3 -0.06 -0.01 -0.03 -0.04 3.23 3.09 1nf3A1 TRP 97 HD1 0.02 0.04 -0.34 -0.04 7.22 6.89 1nf3A1 TRP 97 HE1 0.05 -0.09 0.04 -0.04 10.20 10.16 1nf3A1 TRP 97 HE3 0.03 0.07 -0.04 -0.04 7.59 7.61 1nf3A1 TRP 97 HZ2 0.06 -0.01 -0.13 -0.04 7.44 7.33 1nf3A1 TRP 97 HZ3 0.10 0.09 -0.07 -0.04 7.13 7.21 1nf3A1 TRP 97 HH2 0.08 0.16 -0.08 -0.04 7.19 7.31 1nf3A1 VAL 98 H -0.02 0.60 0.06 -0.55 8.24 8.33 1nf3A1 VAL 98 HA -0.39 0.02 0.46 -0.75 4.13 3.47 1nf3A1 VAL 98 HB -0.12 0.09 0.10 -0.04 2.12 2.15 1nf3A1 VAL 98 HG13 -0.26 0.02 -0.10 -0.04 0.97 0.60 1nf3A1 VAL 98 HG23 -0.23 -0.03 -0.06 -0.04 0.95 0.59 1nf3A1 PRO 99 HA -0.08 0.07 0.34 -0.51 4.44 4.27 1nf3A1 PRO 99 HB2 -0.13 0.06 -0.04 -0.04 2.28 2.13 1nf3A1 PRO 99 HB3 -0.10 -0.01 -0.01 -0.04 2.02 1.86 1nf3A1 PRO 99 HG2 -0.12 0.07 -0.27 -0.04 2.03 1.67 1nf3A1 PRO 99 HG3 -0.09 0.04 -0.04 -0.04 2.03 1.90 1nf3A1 PRO 99 HD2 -0.14 -0.10 -0.73 -0.04 3.68 2.67 1nf3A1 PRO 99 HD3 -0.11 0.14 -0.08 -0.04 3.65 3.56 1nf3A1 GLU 100 H -0.10 0.64 -0.18 -0.55 8.60 8.41 1nf3A1 GLU 100 HA 0.08 0.02 0.40 -0.75 4.29 4.03 1nf3A1 GLU 100 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.02 1nf3A1 GLU 100 HB3 0.01 0.09 0.10 -0.04 1.99 2.15 1nf3A1 GLU 100 HG2 0.21 -0.01 -0.18 -0.04 2.34 2.31 1nf3A1 GLU 100 HG3 0.31 -0.01 -0.26 -0.04 2.34 2.34 1nf3A1 ILE 101 H -0.20 0.50 -0.04 -0.55 8.25 7.96 1nf3A1 ILE 101 HA -0.60 -0.00 0.35 -0.75 4.18 3.17 1nf3A1 ILE 101 HB -1.66 0.03 -0.02 -0.04 1.89 0.20 1nf3A1 ILE 101 HG12 -0.47 0.12 0.11 -0.04 1.49 1.20 1nf3A1 ILE 101 HG13 -0.53 0.18 -0.16 -0.04 1.21 0.66 1nf3A1 ILE 101 HG23 -0.60 -0.01 -0.04 -0.04 0.93 0.25 1nf3A1 ILE 101 HD13 -0.77 -0.02 -0.13 -0.04 0.88 -0.09 1nf3A1 THR 102 H -0.21 0.48 -0.26 -0.55 8.28 7.73 1nf3A1 THR 102 HA -0.09 0.21 0.25 -0.75 4.39 4.00 1nf3A1 THR 102 HB -0.02 -0.04 -0.00 -0.04 4.32 4.22 1nf3A1 THR 102 HG23 -0.14 0.02 0.01 -0.04 1.22 1.07 1nf3A1 HIS 103 H 0.02 0.42 -0.31 -0.55 8.41 8.00 1nf3A1 HIS 103 HA -0.09 0.00 0.42 -0.75 4.63 4.21 1nf3A1 HIS 103 HB2 -0.10 0.08 0.13 -0.04 3.26 3.33 1nf3A1 HIS 103 HB3 -0.15 0.08 0.16 -0.04 3.20 3.25 1nf3A1 HIS 103 HD2 -0.57 -0.02 -0.10 -0.04 6.97 6.23 1nf3A1 HIS 103 HE1 -0.08 -0.06 0.00 -0.04 7.75 7.58 1nf3A1 HIS 104 H 0.08 0.37 -0.17 -0.55 8.41 8.15 1nf3A1 HIS 104 HA -0.09 0.05 0.56 -0.75 4.63 4.39 1nf3A1 HIS 104 HB2 -0.10 0.05 0.08 -0.04 3.26 3.25 1nf3A1 HIS 104 HB3 0.15 -0.06 -0.04 -0.04 3.20 3.21 1nf3A1 HIS 104 HD2 0.16 -0.00 0.01 -0.04 6.97 7.09 1nf3A1 HIS 104 HE1 0.19 -0.07 -0.02 -0.04 7.75 7.81 1nf3A1 CYS 105 H -0.03 0.59 -0.24 -0.55 8.50 8.28 1nf3A1 CYS 105 HA 0.06 0.08 0.76 -0.75 4.58 4.72 1nf3A1 CYS 105 HB2 0.11 0.12 0.20 -0.04 2.97 3.36 1nf3A1 CYS 105 HB3 0.20 -0.04 0.12 -0.04 2.97 3.21 1nf3A1 PRO 106 HA 0.01 0.15 0.47 -0.51 4.44 4.56 1nf3A1 PRO 106 HB2 0.00 -0.05 0.00 -0.04 2.28 2.20 1nf3A1 PRO 106 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 1nf3A1 PRO 106 HG2 -0.05 -0.06 0.03 -0.04 2.03 1.91 1nf3A1 PRO 106 HG3 -0.07 0.22 0.03 -0.04 2.03 2.17 1nf3A1 PRO 106 HD2 0.00 0.02 0.07 -0.04 3.68 3.73 1nf3A1 PRO 106 HD3 -0.03 0.24 -0.61 -0.04 3.65 3.21 1nf3A1 LYS 107 H 0.05 0.05 -0.32 -0.55 8.42 7.64 1nf3A1 LYS 107 HA 0.05 0.20 0.96 -0.75 4.32 4.78 1nf3A1 LYS 107 HB2 0.04 0.08 0.00 -0.04 1.87 1.95 1nf3A1 LYS 107 HB3 0.03 0.00 0.17 -0.04 1.79 1.95 1nf3A1 LYS 107 HG2 0.02 0.01 -0.13 -0.04 1.46 1.32 1nf3A1 LYS 107 HG3 0.02 -0.10 -0.14 -0.04 1.46 1.20 1nf3A1 LYS 107 HD2 0.02 0.17 0.03 -0.04 1.69 1.88 1nf3A1 LYS 107 HD3 0.02 -0.05 0.01 -0.04 1.68 1.61 1nf3A1 LYS 107 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1nf3A1 LYS 107 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1nf3A1 THR 108 H 0.12 0.28 -0.18 -0.55 8.28 7.96 1nf3A1 THR 108 HA 0.10 0.33 0.75 -0.75 4.39 4.82 1nf3A1 THR 108 HB 0.38 -0.05 0.03 -0.04 4.32 4.64 1nf3A1 THR 108 HG23 0.11 0.02 -0.29 -0.04 1.22 1.02 1nf3A1 PRO 109 HA 0.04 0.08 0.56 -0.51 4.44 4.60 1nf3A1 PRO 109 HB2 -0.01 -0.13 0.04 -0.04 2.28 2.14 1nf3A1 PRO 109 HB3 -0.00 0.04 0.15 -0.04 2.02 2.17 1nf3A1 PRO 109 HG2 0.05 -0.11 0.20 -0.04 2.03 2.13 1nf3A1 PRO 109 HG3 0.02 0.17 0.12 -0.04 2.03 2.30 1nf3A1 PRO 109 HD2 0.07 0.28 0.33 -0.04 3.68 4.32 1nf3A1 PRO 109 HD3 0.05 0.20 0.33 -0.04 3.65 4.19 1nf3A1 PHE 110 H -0.34 0.24 0.30 -0.55 8.34 7.99 1nf3A1 PHE 110 HA 0.11 0.14 0.97 -0.75 4.62 5.09 1nf3A1 PHE 110 HB2 0.10 -0.06 0.01 -0.04 3.15 3.17 1nf3A1 PHE 110 HB3 0.12 0.10 -0.15 -0.04 3.06 3.09 1nf3A1 PHE 110 HD2 0.04 0.09 -0.25 -0.04 7.28 7.12 1nf3A1 PHE 110 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 1nf3A1 PHE 110 HZ 0.01 0.35 -0.29 -0.04 7.32 7.34 1nf3A1 LEU 111 H 0.18 0.67 0.42 -0.55 8.37 9.09 1nf3A1 LEU 111 HA -0.02 0.09 1.03 -0.75 4.35 4.70 1nf3A1 LEU 111 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1nf3A1 LEU 111 HB3 -0.02 0.02 -0.09 -0.04 1.64 1.51 1nf3A1 LEU 111 HG -0.05 -0.02 -0.10 -0.04 1.64 1.43 1nf3A1 LEU 111 HD13 -0.03 0.02 -0.30 -0.04 0.93 0.58 1nf3A1 LEU 111 HD23 -0.09 -0.02 -0.26 -0.04 0.89 0.47 1nf3A1 LEU 112 H 0.15 0.56 0.37 -0.55 8.37 8.90 1nf3A1 LEU 112 HA 0.31 0.19 0.82 -0.75 4.35 4.91 1nf3A1 LEU 112 HB2 0.32 0.06 0.04 -0.04 1.64 2.02 1nf3A1 LEU 112 HB3 0.46 -0.08 0.19 -0.04 1.64 2.17 1nf3A1 LEU 112 HG 0.86 -0.10 -0.19 -0.04 1.64 2.17 1nf3A1 LEU 112 HD13 0.40 0.04 -0.03 -0.04 0.93 1.30 1nf3A1 LEU 112 HD23 0.22 0.01 -0.08 -0.04 0.89 1.00 1nf3A1 VAL 113 H 0.18 0.79 0.29 -0.55 8.24 8.96 1nf3A1 VAL 113 HA -0.17 0.41 1.17 -0.75 4.13 4.78 1nf3A1 VAL 113 HB -0.08 -0.04 -0.12 -0.04 2.12 1.84 1nf3A1 VAL 113 HG13 -0.20 -0.04 -0.34 -0.04 0.97 0.35 1nf3A1 VAL 113 HG23 -0.13 0.02 -0.32 -0.04 0.95 0.48 1nf3A1 GLY 114 H -0.35 0.63 0.42 -0.55 8.43 8.59 1nf3A1 GLY 114 HA2 -1.18 0.23 0.82 -0.51 4.01 3.37 1nf3A1 GLY 114 HA3 -0.25 -0.04 0.37 -0.51 4.01 3.58 1nf3A1 THR 115 H -0.41 0.58 0.46 -0.55 8.28 8.37 1nf3A1 THR 115 HA -0.14 0.25 1.10 -0.75 4.39 4.84 1nf3A1 THR 115 HB -0.07 -0.18 0.13 -0.04 4.32 4.16 1nf3A1 THR 115 HG23 -0.14 0.03 -0.31 -0.04 1.22 0.76 1nf3A1 GLN 116 H -0.04 0.07 0.26 -0.55 8.47 8.20 1nf3A1 GLN 116 HA -0.02 -0.11 0.50 -0.75 4.36 3.96 1nf3A1 GLN 116 HB2 -0.02 0.06 0.13 -0.04 2.15 2.28 1nf3A1 GLN 116 HB3 -0.00 0.00 0.24 -0.04 2.02 2.21 1nf3A1 GLN 116 HG2 0.02 -0.07 0.08 -0.04 2.40 2.38 1nf3A1 GLN 116 HG3 -0.03 0.13 -0.15 -0.04 2.39 2.30 1nf3A1 GLN 116 HE21 -0.03 0.15 -0.02 -0.04 6.97 7.03 1nf3A1 GLN 116 HE22 -0.03 0.34 -0.33 -0.04 7.69 7.63 1nf3A1 ILE 117 H -0.05 0.57 -0.08 -0.55 8.25 8.13 1nf3A1 ILE 117 HA -0.03 0.11 0.33 -0.75 4.18 3.84 1nf3A1 ILE 117 HB -0.02 0.04 0.00 -0.04 1.89 1.87 1nf3A1 ILE 117 HG12 -0.05 -0.01 -0.60 -0.04 1.49 0.80 1nf3A1 ILE 117 HG13 -0.04 -0.01 -0.42 -0.04 1.21 0.70 1nf3A1 ILE 117 HG23 -0.05 0.06 -0.10 -0.04 0.93 0.80 1nf3A1 ILE 117 HD13 -0.04 0.03 -0.26 -0.04 0.88 0.56 1nf3A1 ASP 118 H -0.04 -0.04 -0.46 -0.55 8.40 7.30 1nf3A1 ASP 118 HA -0.03 0.16 0.44 -0.75 4.63 4.44 1nf3A1 ASP 118 HB2 -0.05 0.11 0.07 -0.04 2.71 2.80 1nf3A1 ASP 118 HB3 -0.06 -0.06 0.06 -0.04 2.70 2.59 1nf3A1 LEU 119 H -0.02 0.50 -0.34 -0.55 8.37 7.96 1nf3A1 LEU 119 HA -0.01 0.16 0.68 -0.75 4.35 4.43 1nf3A1 LEU 119 HB2 -0.00 0.14 0.11 -0.04 1.64 1.84 1nf3A1 LEU 119 HB3 0.00 -0.02 0.13 -0.04 1.64 1.71 1nf3A1 LEU 119 HG -0.01 -0.12 -0.03 -0.04 1.64 1.45 1nf3A1 LEU 119 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1nf3A1 LEU 119 HD23 0.00 0.02 -0.03 -0.04 0.89 0.83 1nf3A1 ARG 120 H -0.01 0.36 -0.30 -0.55 8.46 7.95 1nf3A1 ARG 120 HA -0.00 0.06 0.36 -0.75 4.34 4.01 1nf3A1 ARG 120 HB2 -0.01 0.15 0.12 -0.04 1.90 2.12 1nf3A1 ARG 120 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.74 1nf3A1 ARG 120 HG2 0.00 0.04 0.04 -0.04 1.67 1.70 1nf3A1 ARG 120 HG3 0.00 -0.10 0.00 -0.04 1.67 1.53 1nf3A1 ARG 120 HD2 -0.00 0.01 0.07 -0.04 3.22 3.26 1nf3A1 ARG 120 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1nf3A1 ASP 121 H -0.01 0.14 -0.47 -0.55 8.40 7.52 1nf3A1 ASP 121 HA -0.00 0.24 0.81 -0.75 4.63 4.92 1nf3A1 ASP 121 HB2 -0.01 0.02 0.05 -0.04 2.71 2.72 1nf3A1 ASP 121 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 1nf3A1 ASP 122 H -0.00 0.52 -0.38 -0.55 8.40 7.99 1nf3A1 ASP 122 HA -0.00 0.22 0.83 -0.75 4.63 4.92 1nf3A1 ASP 122 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 1nf3A1 ASP 122 HB3 0.00 0.03 0.19 -0.04 2.70 2.89 1nf3A1 PRO 123 HA 0.00 0.12 0.38 -0.51 4.44 4.43 1nf3A1 PRO 123 HB2 0.00 -0.11 0.18 -0.04 2.28 2.31 1nf3A1 PRO 123 HB3 0.00 0.08 0.07 -0.04 2.02 2.14 1nf3A1 PRO 123 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 1nf3A1 PRO 123 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 1nf3A1 PRO 123 HD2 0.00 0.04 0.25 -0.04 3.68 3.93 1nf3A1 PRO 123 HD3 -0.00 0.41 0.33 -0.04 3.65 4.35 1nf3A1 SER 124 H 0.01 0.16 0.01 -0.55 8.46 8.09 1nf3A1 SER 124 HA 0.01 0.08 0.36 -0.75 4.49 4.18 1nf3A1 SER 124 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 1nf3A1 SER 124 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 1nf3A1 THR 125 H 0.01 0.03 -0.35 -0.55 8.28 7.42 1nf3A1 THR 125 HA 0.01 0.00 0.35 -0.75 4.39 4.00 1nf3A1 THR 125 HB 0.01 0.24 0.16 -0.04 4.32 4.68 1nf3A1 THR 125 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.11 1nf3A1 ILE 126 H 0.01 0.75 0.04 -0.55 8.25 8.50 1nf3A1 ILE 126 HA 0.01 0.02 0.48 -0.75 4.18 3.92 1nf3A1 ILE 126 HB 0.00 0.03 0.11 -0.04 1.89 1.99 1nf3A1 ILE 126 HG12 0.00 -0.03 0.08 -0.04 1.49 1.50 1nf3A1 ILE 126 HG13 0.00 0.12 0.02 -0.04 1.21 1.31 1nf3A1 ILE 126 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1nf3A1 ILE 126 HD13 0.00 0.07 0.01 -0.04 0.88 0.92 1nf3A1 GLU 127 H 0.01 0.66 -0.16 -0.55 8.60 8.56 1nf3A1 GLU 127 HA 0.01 0.02 0.43 -0.75 4.29 4.00 1nf3A1 GLU 127 HB2 0.01 -0.04 0.04 -0.04 2.09 2.05 1nf3A1 GLU 127 HB3 0.01 0.11 0.16 -0.04 1.99 2.23 1nf3A1 GLU 127 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.22 1nf3A1 GLU 127 HG3 0.01 0.01 -0.27 -0.04 2.34 2.05 1nf3A1 LYS 128 H 0.01 0.59 0.03 -0.55 8.42 8.50 1nf3A1 LYS 128 HA 0.01 0.03 0.42 -0.75 4.32 4.03 1nf3A1 LYS 128 HB2 0.02 0.07 0.17 -0.04 1.87 2.09 1nf3A1 LYS 128 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.72 1nf3A1 LYS 128 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1nf3A1 LYS 128 HG3 0.01 0.07 0.07 -0.04 1.46 1.57 1nf3A1 LYS 128 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1nf3A1 LYS 128 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1nf3A1 LYS 128 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1nf3A1 LYS 128 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 1nf3A1 LEU 129 H 0.01 0.52 -0.09 -0.55 8.37 8.27 1nf3A1 LEU 129 HA 0.02 -0.01 0.31 -0.75 4.35 3.91 1nf3A1 LEU 129 HB2 0.01 0.10 0.10 -0.04 1.64 1.82 1nf3A1 LEU 129 HB3 0.01 -0.06 -0.29 -0.04 1.64 1.26 1nf3A1 LEU 129 HG 0.02 0.26 0.10 -0.04 1.64 1.97 1nf3A1 LEU 129 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.67 1nf3A1 LEU 129 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1nf3A1 ALA 130 H 0.01 0.55 -0.11 -0.55 8.40 8.31 1nf3A1 ALA 130 HA 0.01 -0.06 0.52 -0.75 4.34 4.05 1nf3A1 ALA 130 HB3 0.01 0.01 0.16 -0.04 1.41 1.55 1nf3A1 LYS 131 H 0.01 0.47 -0.39 -0.55 8.42 7.95 1nf3A1 LYS 131 HA 0.01 -0.04 0.42 -0.75 4.32 3.95 1nf3A1 LYS 131 HB2 0.01 0.11 0.16 -0.04 1.87 2.10 1nf3A1 LYS 131 HB3 0.01 0.15 0.13 -0.04 1.79 2.04 1nf3A1 LYS 131 HG2 0.01 -0.08 0.05 -0.04 1.46 1.40 1nf3A1 LYS 131 HG3 0.01 -0.01 0.15 -0.04 1.46 1.57 1nf3A1 LYS 131 HD2 0.01 0.03 0.11 -0.04 1.69 1.79 1nf3A1 LYS 131 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 1nf3A1 LYS 131 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 1nf3A1 LYS 131 HE3 0.01 0.00 0.07 -0.04 2.99 3.03 1nf3A1 ASN 132 H 0.01 0.36 -0.85 -0.55 8.53 7.50 1nf3A1 ASN 132 HA 0.01 0.08 0.65 -0.75 4.76 4.75 1nf3A1 ASN 132 HB2 0.01 -0.02 -0.14 -0.04 2.88 2.69 1nf3A1 ASN 132 HB3 0.02 0.04 0.06 -0.04 2.79 2.86 1nf3A1 ASN 132 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1nf3A1 ASN 132 HD22 0.02 -0.04 0.01 -0.04 7.74 7.68 1nf3A1 LYS 133 H 0.01 0.58 0.01 -0.55 8.42 8.46 1nf3A1 LYS 133 HA 0.01 0.02 0.42 -0.75 4.32 4.01 1nf3A1 LYS 133 HB2 0.01 -0.02 -0.02 -0.04 1.87 1.80 1nf3A1 LYS 133 HB3 0.01 0.07 0.10 -0.04 1.79 1.92 1nf3A1 LYS 133 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 1nf3A1 LYS 133 HG3 0.00 -0.01 0.06 -0.04 1.46 1.48 1nf3A1 LYS 133 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1nf3A1 LYS 133 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 1nf3A1 LYS 133 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1nf3A1 LYS 133 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1nf3A1 GLN 134 H 0.01 0.33 -0.23 -0.55 8.47 8.03 1nf3A1 GLN 134 HA 0.01 0.12 0.82 -0.75 4.36 4.55 1nf3A1 GLN 134 HB2 0.02 0.01 -0.02 -0.04 2.15 2.11 1nf3A1 GLN 134 HB3 0.02 -0.04 0.00 -0.04 2.02 1.96 1nf3A1 GLN 134 HG2 0.02 -0.06 0.01 -0.04 2.40 2.33 1nf3A1 GLN 134 HG3 0.02 0.32 -0.37 -0.04 2.39 2.31 1nf3A1 GLN 134 HE21 0.03 -0.10 -0.01 -0.04 6.97 6.84 1nf3A1 GLN 134 HE22 0.02 0.07 -0.01 -0.04 7.69 7.73 1nf3A1 LYS 135 H 0.00 0.21 0.16 -0.55 8.42 8.24 1nf3A1 LYS 135 HA 0.00 0.17 0.82 -0.75 4.32 4.56 1nf3A1 LYS 135 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 1nf3A1 LYS 135 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 1nf3A1 LYS 135 HG2 -0.00 0.06 -0.03 -0.04 1.46 1.44 1nf3A1 LYS 135 HG3 -0.00 -0.03 -0.28 -0.04 1.46 1.10 1nf3A1 LYS 135 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1nf3A1 LYS 135 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 1nf3A1 LYS 135 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1nf3A1 LYS 135 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1nf3A1 PRO 136 HA 0.01 0.05 0.58 -0.51 4.44 4.57 1nf3A1 PRO 136 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 1nf3A1 PRO 136 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1nf3A1 PRO 136 HG2 -0.00 0.11 0.13 -0.04 2.03 2.23 1nf3A1 PRO 136 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1nf3A1 PRO 136 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 1nf3A1 PRO 136 HD3 0.00 0.14 0.21 -0.04 3.65 3.96 1nf3A1 ILE 137 H -0.01 0.77 0.37 -0.55 8.25 8.82 1nf3A1 ILE 137 HA -0.17 0.12 0.73 -0.75 4.18 4.10 1nf3A1 ILE 137 HB -0.07 -0.06 0.10 -0.04 1.89 1.82 1nf3A1 ILE 137 HG12 -0.83 -0.04 -0.06 -0.04 1.49 0.53 1nf3A1 ILE 137 HG13 -0.32 0.07 -0.03 -0.04 1.21 0.88 1nf3A1 ILE 137 HG23 -0.86 0.01 -0.11 -0.04 0.93 -0.07 1nf3A1 ILE 137 HD13 0.03 -0.04 -0.20 -0.04 0.88 0.63 1nf3A1 THR 138 H -0.14 0.11 0.16 -0.55 8.28 7.86 1nf3A1 THR 138 HA -0.03 0.28 0.77 -0.75 4.39 4.66 1nf3A1 THR 138 HB -0.03 0.02 0.11 -0.04 4.32 4.39 1nf3A1 THR 138 HG23 -0.03 0.06 -0.04 -0.04 1.22 1.17 1nf3A1 PRO 139 HA 0.00 0.06 0.35 -0.51 4.44 4.34 1nf3A1 PRO 139 HB2 0.06 0.05 0.03 -0.04 2.28 2.38 1nf3A1 PRO 139 HB3 0.18 0.07 0.06 -0.04 2.02 2.30 1nf3A1 PRO 139 HG2 0.06 0.09 0.07 -0.04 2.03 2.20 1nf3A1 PRO 139 HG3 0.13 0.04 0.05 -0.04 2.03 2.21 1nf3A1 PRO 139 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1nf3A1 PRO 139 HD3 0.02 0.23 0.23 -0.04 3.65 4.09 1nf3A1 GLU 140 H -0.03 0.08 -0.38 -0.55 8.60 7.73 1nf3A1 GLU 140 HA -0.01 0.13 0.34 -0.75 4.29 4.00 1nf3A1 GLU 140 HB2 -0.03 -0.10 0.07 -0.04 2.09 2.00 1nf3A1 GLU 140 HB3 -0.02 0.09 -0.04 -0.04 1.99 1.98 1nf3A1 GLU 140 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1nf3A1 GLU 140 HG3 -0.00 0.06 0.00 -0.04 2.34 2.36 1nf3A1 THR 141 H -0.08 0.08 -0.05 -0.55 8.28 7.68 1nf3A1 THR 141 HA -0.01 0.12 0.46 -0.75 4.39 4.20 1nf3A1 THR 141 HB -0.01 0.05 0.01 -0.04 4.32 4.33 1nf3A1 THR 141 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 1nf3A1 ALA 142 H -0.24 0.50 -0.25 -0.55 8.40 7.86 1nf3A1 ALA 142 HA -0.01 0.03 0.33 -0.75 4.34 3.94 1nf3A1 ALA 142 HB3 -0.84 0.01 -0.04 -0.04 1.41 0.50 1nf3A1 GLU 143 H -0.21 0.70 -0.10 -0.55 8.60 8.44 1nf3A1 GLU 143 HA 0.02 -0.03 0.39 -0.75 4.29 3.92 1nf3A1 GLU 143 HB2 -0.00 0.12 0.13 -0.04 2.09 2.30 1nf3A1 GLU 143 HB3 0.05 -0.01 0.06 -0.04 1.99 2.04 1nf3A1 GLU 143 HG2 0.25 -0.07 0.06 -0.04 2.34 2.53 1nf3A1 GLU 143 HG3 0.06 0.26 0.14 -0.04 2.34 2.76 1nf3A1 LYS 144 H -0.02 0.30 -0.44 -0.55 8.42 7.71 1nf3A1 LYS 144 HA 0.01 0.05 0.46 -0.75 4.32 4.09 1nf3A1 LYS 144 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 1nf3A1 LYS 144 HB3 0.02 0.12 0.16 -0.04 1.79 2.04 1nf3A1 LYS 144 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.29 1nf3A1 LYS 144 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1nf3A1 LYS 144 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1nf3A1 LYS 144 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 1nf3A1 LYS 144 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1nf3A1 LYS 144 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1nf3A1 LEU 145 H 0.06 0.47 -0.13 -0.55 8.37 8.21 1nf3A1 LEU 145 HA -0.02 0.03 0.42 -0.75 4.35 4.03 1nf3A1 LEU 145 HB2 0.04 0.00 0.10 -0.04 1.64 1.74 1nf3A1 LEU 145 HB3 0.02 0.05 0.09 -0.04 1.64 1.76 1nf3A1 LEU 145 HG -0.12 0.02 -0.14 -0.04 1.64 1.36 1nf3A1 LEU 145 HD13 -0.15 -0.00 0.01 -0.04 0.93 0.74 1nf3A1 LEU 145 HD23 -0.86 -0.03 -0.06 -0.04 0.89 -0.10 1nf3A1 ALA 146 H 0.06 0.50 -0.11 -0.55 8.40 8.30 1nf3A1 ALA 146 HA 0.12 -0.01 0.22 -0.75 4.34 3.92 1nf3A1 ALA 146 HB3 0.12 0.03 -0.06 -0.04 1.41 1.45 1nf3A1 ARG 147 H 0.03 0.44 -0.29 -0.55 8.46 8.09 1nf3A1 ARG 147 HA 0.01 0.06 0.34 -0.75 4.34 3.99 1nf3A1 ARG 147 HB2 0.02 0.06 0.17 -0.04 1.90 2.10 1nf3A1 ARG 147 HB3 0.01 0.13 0.21 -0.04 1.80 2.11 1nf3A1 ARG 147 HG2 0.01 0.01 -0.11 -0.04 1.67 1.53 1nf3A1 ARG 147 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1nf3A1 ARG 147 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 1nf3A1 ARG 147 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 1nf3A1 ASP 148 H 0.01 0.60 0.01 -0.55 8.40 8.47 1nf3A1 ASP 148 HA 0.01 -0.01 0.38 -0.75 4.63 4.25 1nf3A1 ASP 148 HB2 -0.01 -0.00 0.16 -0.04 2.71 2.81 1nf3A1 ASP 148 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.63 1nf3A1 LEU 149 H 0.04 0.78 -0.10 -0.55 8.37 8.55 1nf3A1 LEU 149 HA 0.06 0.08 0.53 -0.75 4.35 4.26 1nf3A1 LEU 149 HB2 0.16 0.01 -0.06 -0.04 1.64 1.70 1nf3A1 LEU 149 HB3 0.17 -0.02 0.06 -0.04 1.64 1.81 1nf3A1 LEU 149 HG -0.02 -0.03 -0.04 -0.04 1.64 1.51 1nf3A1 LEU 149 HD13 -0.04 -0.05 -0.14 -0.04 0.93 0.67 1nf3A1 LEU 149 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.73 1nf3A1 LYS 150 H 0.04 0.39 -0.52 -0.55 8.42 7.78 1nf3A1 LYS 150 HA -0.02 0.05 0.32 -0.75 4.32 3.91 1nf3A1 LYS 150 HB2 0.11 0.22 -0.11 -0.04 1.87 2.05 1nf3A1 LYS 150 HB3 0.01 -0.05 0.24 -0.04 1.79 1.95 1nf3A1 LYS 150 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 1nf3A1 LYS 150 HG3 0.03 0.08 -0.11 -0.04 1.46 1.42 1nf3A1 LYS 150 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1nf3A1 LYS 150 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1nf3A1 LYS 150 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1nf3A1 LYS 150 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 1nf3A1 ALA 151 H -0.06 0.57 0.01 -0.55 8.40 8.38 1nf3A1 ALA 151 HA -1.33 0.18 0.65 -0.75 4.34 3.08 1nf3A1 ALA 151 HB3 -0.01 -0.08 0.01 -0.04 1.41 1.28 1nf3A1 VAL 152 H -0.38 0.58 0.34 -0.55 8.24 8.23 1nf3A1 VAL 152 HA -0.12 0.08 0.41 -0.75 4.13 3.75 1nf3A1 VAL 152 HB -0.10 -0.10 0.05 -0.04 2.12 1.94 1nf3A1 VAL 152 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.76 1nf3A1 VAL 152 HG23 -0.12 0.02 0.07 -0.04 0.95 0.88 1nf3A1 LYS 153 H -0.06 0.22 0.08 -0.55 8.42 8.10 1nf3A1 LYS 153 HA 0.02 0.13 0.27 -0.75 4.32 3.99 1nf3A1 LYS 153 HB2 0.02 -0.07 0.17 -0.04 1.87 1.95 1nf3A1 LYS 153 HB3 -0.01 0.23 -0.14 -0.04 1.79 1.82 1nf3A1 LYS 153 HG2 -0.04 -0.05 -0.23 -0.04 1.46 1.10 1nf3A1 LYS 153 HG3 -0.03 -0.01 -0.45 -0.04 1.46 0.93 1nf3A1 LYS 153 HD2 -0.04 -0.06 -0.12 -0.04 1.69 1.43 1nf3A1 LYS 153 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 1nf3A1 LYS 153 HE2 -0.02 0.09 -0.08 -0.04 2.99 2.95 1nf3A1 LYS 153 HE3 -0.03 0.02 -0.13 -0.04 2.99 2.81 1nf3A1 TYR 154 H 0.14 0.21 0.19 -0.55 8.29 8.28 1nf3A1 TYR 154 HA 0.06 0.32 1.05 -0.75 4.56 5.24 1nf3A1 TYR 154 HB2 0.10 0.02 -0.06 -0.04 3.06 3.09 1nf3A1 TYR 154 HB3 0.06 -0.03 0.08 -0.04 2.98 3.05 1nf3A1 TYR 154 HD2 0.15 0.04 -0.15 -0.04 7.15 7.14 1nf3A1 TYR 154 HE2 0.16 -0.05 -0.16 -0.04 6.85 6.76 1nf3A1 VAL 155 H -0.58 0.69 0.38 -0.55 8.24 8.18 1nf3A1 VAL 155 HA -0.37 0.10 0.73 -0.75 4.13 3.84 1nf3A1 VAL 155 HB -0.22 -0.01 -0.02 -0.04 2.12 1.83 1nf3A1 VAL 155 HG13 -0.12 0.01 -0.26 -0.04 0.97 0.56 1nf3A1 VAL 155 HG23 -0.21 0.01 -0.08 -0.04 0.95 0.63 1nf3A1 GLU 156 H -0.30 0.25 0.21 -0.55 8.60 8.21 1nf3A1 GLU 156 HA -0.30 0.28 1.01 -0.75 4.29 4.52 1nf3A1 GLU 156 HB2 -0.10 -0.01 0.08 -0.04 2.09 2.03 1nf3A1 GLU 156 HB3 -0.17 -0.04 -0.01 -0.04 1.99 1.72 1nf3A1 GLU 156 HG2 -0.11 -0.01 -0.00 -0.04 2.34 2.18 1nf3A1 GLU 156 HG3 -0.07 0.01 -0.11 -0.04 2.34 2.13 1nf3A1 CYS 157 H -0.14 0.59 0.32 -0.55 8.50 8.73 1nf3A1 CYS 157 HA -0.07 0.25 0.57 -0.75 4.58 4.57 1nf3A1 CYS 157 HB2 -0.04 -0.06 -0.22 -0.04 2.97 2.61 1nf3A1 CYS 157 HB3 -0.09 0.23 -0.51 -0.04 2.97 2.56 1nf3A1 SER 158 H -0.04 0.57 0.05 -0.55 8.46 8.49 1nf3A1 SER 158 HA -0.04 -0.07 0.83 -0.75 4.49 4.45 1nf3A1 SER 158 HB2 -0.05 -0.08 0.00 -0.04 3.95 3.78 1nf3A1 SER 158 HB3 -0.05 0.12 0.08 -0.04 3.93 4.04 1nf3A1 ALA 159 H 0.02 0.12 0.12 -0.55 8.40 8.12 1nf3A1 ALA 159 HA 0.06 0.19 0.45 -0.75 4.34 4.28 1nf3A1 ALA 159 HB3 0.23 0.06 -0.12 -0.04 1.41 1.54 1nf3A1 LEU 160 H -0.19 -0.12 -0.16 -0.55 8.37 7.36 1nf3A1 LEU 160 HA -0.96 0.22 0.39 -0.75 4.35 3.24 1nf3A1 LEU 160 HB2 -0.73 0.02 0.07 -0.04 1.64 0.96 1nf3A1 LEU 160 HB3 -0.28 -0.20 0.10 -0.04 1.64 1.23 1nf3A1 LEU 160 HG -0.24 0.03 -0.19 -0.04 1.64 1.20 1nf3A1 LEU 160 HD13 -0.52 0.04 -0.01 -0.04 0.93 0.40 1nf3A1 LEU 160 HD23 -0.17 -0.00 -0.03 -0.04 0.89 0.66 1nf3A1 THR 161 H -0.14 -0.11 -0.10 -0.55 8.28 7.38 1nf3A1 THR 161 HA -0.10 0.28 0.61 -0.75 4.39 4.43 1nf3A1 THR 161 HB -0.05 0.10 0.10 -0.04 4.32 4.43 1nf3A1 THR 161 HG23 -0.08 0.00 -0.01 -0.04 1.22 1.09 1nf3A1 GLN 162 H -0.06 0.15 -0.41 -0.55 8.47 7.60 1nf3A1 GLN 162 HA 0.01 0.06 0.29 -0.75 4.36 3.97 1nf3A1 GLN 162 HB2 -0.01 0.25 0.11 -0.04 2.15 2.46 1nf3A1 GLN 162 HB3 0.02 -0.11 0.14 -0.04 2.02 2.03 1nf3A1 GLN 162 HG2 0.01 0.07 -0.14 -0.04 2.40 2.30 1nf3A1 GLN 162 HG3 -0.03 0.06 -0.52 -0.04 2.39 1.86 1nf3A1 GLN 162 HE21 0.00 0.04 0.03 -0.04 6.97 7.00 1nf3A1 GLN 162 HE22 0.03 -0.02 -0.08 -0.04 7.69 7.58 1nf3A1 LYS 163 H -0.03 -0.06 -0.44 -0.55 8.42 7.33 1nf3A1 LYS 163 HA -0.02 0.12 0.42 -0.75 4.32 4.09 1nf3A1 LYS 163 HB2 -0.03 0.09 0.02 -0.04 1.87 1.91 1nf3A1 LYS 163 HB3 -0.03 -0.15 0.04 -0.04 1.79 1.61 1nf3A1 LYS 163 HG2 -0.03 0.03 -0.30 -0.04 1.46 1.12 1nf3A1 LYS 163 HG3 -0.02 0.05 0.01 -0.04 1.46 1.45 1nf3A1 LYS 163 HD2 -0.02 0.04 -0.05 -0.04 1.69 1.62 1nf3A1 LYS 163 HD3 -0.03 -0.07 -0.11 -0.04 1.68 1.43 1nf3A1 LYS 163 HE2 -0.02 0.00 -0.08 -0.04 2.99 2.85 1nf3A1 LYS 163 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1nf3A1 GLY 164 H -0.01 0.20 0.23 -0.55 8.43 8.30 1nf3A1 GLY 164 HA2 -0.03 0.01 0.38 -0.51 4.01 3.87 1nf3A1 GLY 164 HA3 -0.05 0.23 0.53 -0.51 4.01 4.21 1nf3A1 LEU 165 H 0.01 0.51 -0.63 -0.55 8.37 7.71 1nf3A1 LEU 165 HA 0.02 0.03 0.24 -0.75 4.35 3.89 1nf3A1 LEU 165 HB2 0.05 -0.09 -0.10 -0.04 1.64 1.45 1nf3A1 LEU 165 HB3 0.08 0.14 0.12 -0.04 1.64 1.93 1nf3A1 LEU 165 HG 0.24 0.03 -0.32 -0.04 1.64 1.54 1nf3A1 LEU 165 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.99 1nf3A1 LEU 165 HD23 0.11 0.02 -0.17 -0.04 0.89 0.81 1nf3A1 LYS 166 H 0.08 0.18 -0.01 -0.55 8.42 8.12 1nf3A1 LYS 166 HA 0.23 0.15 0.46 -0.75 4.32 4.40 1nf3A1 LYS 166 HB2 0.15 0.10 0.10 -0.04 1.87 2.18 1nf3A1 LYS 166 HB3 0.08 -0.04 0.07 -0.04 1.79 1.86 1nf3A1 LYS 166 HG2 0.10 -0.04 -0.22 -0.04 1.46 1.26 1nf3A1 LYS 166 HG3 0.25 0.04 0.03 -0.04 1.46 1.74 1nf3A1 LYS 166 HD2 0.07 0.05 0.01 -0.04 1.69 1.78 1nf3A1 LYS 166 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 1nf3A1 LYS 166 HE2 0.07 0.03 -0.01 -0.04 2.99 3.04 1nf3A1 LYS 166 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1nf3A1 ASN 167 H 0.02 0.07 -0.36 -0.55 8.53 7.71 1nf3A1 ASN 167 HA 0.00 0.07 0.33 -0.75 4.76 4.41 1nf3A1 ASN 167 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.86 1nf3A1 ASN 167 HB3 -0.04 0.09 0.02 -0.04 2.79 2.82 1nf3A1 ASN 167 HD21 -0.03 0.06 -0.01 -0.04 7.03 7.00 1nf3A1 ASN 167 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 1nf3A1 VAL 168 H -0.07 0.33 -0.40 -0.55 8.24 7.55 1nf3A1 VAL 168 HA -0.18 0.06 0.36 -0.75 4.13 3.61 1nf3A1 VAL 168 HB -0.26 0.17 0.03 -0.04 2.12 2.02 1nf3A1 VAL 168 HG13 -0.54 -0.01 -0.29 -0.04 0.97 0.09 1nf3A1 VAL 168 HG23 -0.19 0.03 -0.18 -0.04 0.95 0.58 1nf3A1 PHE 169 H -0.06 0.29 -0.23 -0.55 8.34 7.79 1nf3A1 PHE 169 HA -0.19 0.09 0.43 -0.75 4.62 4.20 1nf3A1 PHE 169 HB2 -0.63 0.10 0.09 -0.04 3.15 2.67 1nf3A1 PHE 169 HB3 -0.30 0.02 -0.06 -0.04 3.06 2.68 1nf3A1 PHE 169 HD2 -0.48 0.11 -0.03 -0.04 7.28 6.84 1nf3A1 PHE 169 HE2 -0.16 -0.00 -0.14 -0.04 7.38 7.04 1nf3A1 PHE 169 HZ -0.10 -0.07 -0.22 -0.04 7.32 6.89 1nf3A1 ASP 170 H 0.03 0.52 -0.07 -0.55 8.40 8.34 1nf3A1 ASP 170 HA 0.04 0.06 0.36 -0.75 4.63 4.33 1nf3A1 ASP 170 HB2 0.00 -0.01 0.09 -0.04 2.71 2.76 1nf3A1 ASP 170 HB3 0.00 0.00 -0.05 -0.04 2.70 2.62 1nf3A1 GLU 171 H -0.05 0.50 -0.35 -0.55 8.60 8.15 1nf3A1 GLU 171 HA -0.04 0.03 0.38 -0.75 4.29 3.90 1nf3A1 GLU 171 HB2 -0.09 0.13 0.08 -0.04 2.09 2.17 1nf3A1 GLU 171 HB3 -0.06 -0.03 -0.08 -0.04 1.99 1.77 1nf3A1 GLU 171 HG2 -0.05 0.02 0.04 -0.04 2.34 2.31 1nf3A1 GLU 171 HG3 -0.07 -0.06 -0.04 -0.04 2.34 2.13 1nf3A1 ALA 172 H -0.09 0.30 -0.38 -0.55 8.40 7.68 1nf3A1 ALA 172 HA -0.06 0.03 0.31 -0.75 4.34 3.87 1nf3A1 ALA 172 HB3 -0.10 0.04 0.01 -0.04 1.41 1.31 1nf3A1 ILE 173 H 0.00 0.73 -0.11 -0.55 8.25 8.33 1nf3A1 ILE 173 HA 0.01 0.01 0.27 -0.75 4.18 3.71 1nf3A1 ILE 173 HB -0.01 0.11 0.13 -0.04 1.89 2.08 1nf3A1 ILE 173 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.41 1nf3A1 ILE 173 HG13 0.08 0.08 -0.00 -0.04 1.21 1.33 1nf3A1 ILE 173 HG23 -0.09 -0.01 -0.20 -0.04 0.93 0.59 1nf3A1 ILE 173 HD13 0.07 -0.04 -0.14 -0.04 0.88 0.73 1nf3A1 LEU 174 H -0.03 0.50 -0.30 -0.55 8.37 8.00 1nf3A1 LEU 174 HA -0.03 -0.00 0.43 -0.75 4.35 3.99 1nf3A1 LEU 174 HB2 -0.03 0.06 0.14 -0.04 1.64 1.78 1nf3A1 LEU 174 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1nf3A1 LEU 174 HG -0.03 0.20 0.04 -0.04 1.64 1.81 1nf3A1 LEU 174 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.75 1nf3A1 LEU 174 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.76 1nf3A1 ALA 175 H -0.03 0.66 -0.10 -0.55 8.40 8.39 1nf3A1 ALA 175 HA -0.02 -0.03 0.40 -0.75 4.34 3.94 1nf3A1 ALA 175 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 1nf3A1 ALA 176 H -0.01 0.31 -0.49 -0.55 8.40 7.66 1nf3A1 ALA 176 HA 0.01 0.20 0.52 -0.75 4.34 4.32 1nf3A1 ALA 176 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.34 1nf3A1 LEU 177 H -0.01 0.24 -0.22 -0.55 8.37 7.83 1nf3A1 LEU 177 HA 0.02 0.18 0.98 -0.75 4.35 4.78 1nf3A1 LEU 177 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.65 1nf3A1 LEU 177 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.50 1nf3A1 LEU 177 HG -0.02 0.17 -0.08 -0.04 1.64 1.67 1nf3A1 LEU 177 HD13 -0.18 -0.05 -0.10 -0.04 0.93 0.56 1nf3A1 LEU 177 HD23 0.10 0.01 -0.11 -0.04 0.89 0.84 1nf3A1 GLU 178 H -0.01 0.66 0.18 -0.55 8.60 8.88 1nf3A1 GLU 178 HA 0.00 -0.02 0.39 -0.75 4.29 3.91 1nf3A1 GLU 178 HB2 -0.01 0.12 0.07 -0.04 2.09 2.22 1nf3A1 GLU 178 HB3 -0.01 -0.08 -0.12 -0.04 1.99 1.74 1nf3A1 GLU 178 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1nf3A1 GLU 178 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1nf3A1 PRO 179 HA -0.00 -0.01 0.43 -0.51 4.44 4.35 1nf3A1 PRO 179 HB2 0.01 0.10 0.02 -0.04 2.28 2.36 1nf3A1 PRO 179 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 1nf3A1 PRO 179 HG2 0.00 0.18 0.09 -0.04 2.03 2.26 1nf3A1 PRO 179 HG3 -0.01 -0.07 0.11 -0.04 2.03 2.02 1nf3A1 PRO 179 HD2 0.00 0.15 -0.37 -0.04 3.68 3.42 1nf3A1 PRO 179 HD3 -0.01 0.02 0.09 -0.04 3.65 3.71 1nf3A1 PRO 180 HA 0.01 0.10 0.44 -0.51 4.44 4.48 1nf3A1 PRO 180 HB2 0.00 -0.02 0.05 -0.04 2.28 2.27 1nf3A1 PRO 180 HB3 0.00 -0.04 0.17 -0.04 2.02 2.11 1nf3A1 PRO 180 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 1nf3A1 PRO 180 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1nf3A1 PRO 180 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1nf3A1 PRO 180 HD3 -0.00 0.09 0.22 -0.04 3.65 3.91 1nf3A1 GLU 181 H 0.01 0.19 -0.85 -0.55 8.60 7.40 1nf3A1 GLU 181 HA 0.01 0.16 0.98 -0.75 4.29 4.69 1nf3A1 GLU 181 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1nf3A1 GLU 181 HB3 0.01 -0.08 -0.14 -0.04 1.99 1.74 1nf3A1 GLU 181 HG2 0.01 0.30 -0.41 -0.04 2.34 2.20 1nf3A1 GLU 181 HG3 0.01 -0.05 -0.10 -0.04 2.34 2.17 1nf3A1 PRO 182 HA 0.02 0.03 0.44 -0.51 4.44 4.41 1nf3A1 PRO 182 HB2 0.01 -0.06 0.07 -0.04 2.28 2.26 1nf3A1 PRO 182 HB3 0.01 -0.02 0.14 -0.04 2.02 2.12 1nf3A1 PRO 182 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1nf3A1 PRO 182 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 1nf3A1 PRO 182 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 1nf3A1 PRO 182 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 1nf3A1 LYS 183 H 0.02 0.10 0.25 -0.55 8.42 8.23 1nf3A1 LYS 183 HA 0.02 0.29 0.61 -0.75 4.32 4.49 1nf3A1 LYS 183 HB2 0.03 -0.13 0.20 -0.04 1.87 1.92 1nf3A1 LYS 183 HB3 0.03 0.03 0.11 -0.04 1.79 1.92 1nf3A1 LYS 183 HG2 0.03 0.37 0.21 -0.04 1.46 2.03 1nf3A1 LYS 183 HG3 0.03 0.04 0.13 -0.04 1.46 1.61 1nf3A1 LYS 183 HD2 0.06 -0.04 0.06 -0.04 1.69 1.72 1nf3A1 LYS 183 HD3 0.06 0.04 0.09 -0.04 1.68 1.82 1nf3A1 LYS 183 HE2 0.03 -0.08 0.13 -0.04 2.99 3.03 1nf3A1 LYS 183 HE3 0.04 -0.06 0.07 -0.04 2.99 3.01 1nf3A1 LYS 184 H 0.02 0.01 -0.03 -0.55 8.42 7.87 1nf3A1 LYS 184 HA 0.02 0.11 0.40 -0.75 4.32 4.09 1nf3A1 LYS 184 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 1nf3A1 LYS 184 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1nf3A1 LYS 184 HG2 0.01 0.06 -0.15 -0.04 1.46 1.34 1nf3A1 LYS 184 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 1nf3A1 LYS 184 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1nf3A1 LYS 184 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1nf3A1 LYS 184 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1nf3A1 LYS 184 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1nf3A1 SER 185 H 0.02 0.10 -0.60 -0.55 8.46 7.44 1nf3A1 SER 185 HA 0.02 0.06 0.38 -0.75 4.49 4.19 1nf3A1 SER 185 HB2 0.01 -0.01 0.04 -0.04 3.95 3.96 1nf3A1 SER 185 HB3 0.01 -0.13 0.02 -0.04 3.93 3.80 1nf3A1 ARG 186 H 0.02 0.29 -0.37 -0.55 8.46 7.85 1nf3A1 ARG 186 HA 0.03 0.18 0.64 -0.75 4.34 4.44 1nf3A1 ARG 186 HB2 0.02 -0.05 0.15 -0.04 1.90 1.98 1nf3A1 ARG 186 HB3 0.02 0.04 0.11 -0.04 1.80 1.93 1nf3A1 ARG 186 HG2 0.04 0.02 0.24 -0.04 1.67 1.92 1nf3A1 ARG 186 HG3 0.03 0.11 0.17 -0.04 1.67 1.94 1nf3A1 ARG 186 HD2 0.02 -0.07 0.10 -0.04 3.22 3.22 1nf3A1 ARG 186 HD3 0.02 -0.11 0.02 -0.04 3.22 3.11 1nf3A1 ARG 187 H 0.02 0.17 -0.16 -0.55 8.46 7.94 1nf3A1 ARG 187 HA 0.01 0.23 0.46 -0.75 4.34 4.28 1nf3A1 ARG 187 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 1nf3A1 ARG 187 HB3 0.01 0.02 0.13 -0.04 1.80 1.93 1nf3A1 ARG 187 HG2 0.00 -0.02 -0.16 -0.04 1.67 1.45 1nf3A1 ARG 187 HG3 -0.02 0.16 -0.26 -0.04 1.67 1.51 1nf3A1 ARG 187 HD2 0.01 -0.10 0.01 -0.04 3.22 3.10 1nf3A1 ARG 187 HD3 -0.00 0.01 0.05 -0.04 3.22 3.23 1nf3A1 CYS 188 H 0.02 0.64 0.21 -0.55 8.50 8.82 1nf3A1 CYS 188 HA 0.07 0.03 0.30 -0.75 4.58 4.22 1nf3A1 CYS 188 HB2 0.12 0.12 0.16 -0.04 2.97 3.32 1nf3A1 CYS 188 HB3 0.06 -0.21 0.18 -0.04 2.97 2.96 1nf3A1 VAL 189 H 0.05 0.24 0.17 -0.55 8.24 8.15 1nf3A1 VAL 189 HA 0.03 0.05 0.89 -0.75 4.13 4.35 1nf3A1 VAL 189 HB 0.03 0.02 0.22 -0.04 2.12 2.35 1nf3A1 VAL 189 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.83 1nf3A1 VAL 189 HG23 0.02 0.07 -0.02 -0.04 0.95 0.98 1nf3A1 LEU 190 H 0.05 0.09 0.02 -0.55 8.37 7.98 1nf3A1 LEU 190 HA 0.06 0.30 0.78 -0.75 4.35 4.74 1nf3A1 LEU 190 HB2 0.11 -0.03 -0.29 -0.04 1.64 1.39 1nf3A1 LEU 190 HB3 0.09 -0.01 0.02 -0.04 1.64 1.70 1nf3A1 LEU 190 HG 0.14 -0.07 0.02 -0.04 1.64 1.70 1nf3A1 LEU 190 HD13 0.12 0.04 0.06 -0.04 0.93 1.12 1nf3A1 LEU 190 HD23 0.25 0.00 -0.12 -0.04 0.89 0.99