============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 16.235 45.071 5.704 -99.200 -91.000 PHE 19 1.000 17.881 47.968 -2.385 -99.200 -91.000 PHE 29 1.000 12.167 45.497 1.060 -99.200 -91.000 PHE 35 1.000 11.390 32.727 9.605 -99.200 -91.000 HIS 37 0.900 14.227 38.953 9.517 -99.200 -91.000 PHE 41 1.000 10.706 52.141 2.856 -99.200 -91.000 TYR 70 0.840 5.756 45.804 2.286 -99.200 -91.000 TYR 80 0.840 12.495 56.691 -0.813 -99.200 -91.000 PHE 82 1.000 15.462 49.201 3.329 -99.200 -91.000 TYR 83 0.840 13.054 51.189 11.398 -99.200 -91.000 HIS 87 0.900 15.449 40.514 13.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ag6A1 VAL 1 HA -0.10 -0.11 0.23 -0.75 4.13 3.40 1ag6A1 VAL 1 HB -0.04 -0.03 0.06 -0.04 2.12 2.07 1ag6A1 VAL 1 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.71 1ag6A1 VAL 1 HG23 -0.26 0.02 -0.03 -0.04 0.95 0.64 1ag6A1 GLU 2 H -0.15 0.11 0.16 -0.55 8.60 8.17 1ag6A1 GLU 2 HA -0.19 0.27 1.07 -0.75 4.29 4.69 1ag6A1 GLU 2 HB2 -0.08 -0.02 0.04 -0.04 2.09 1.98 1ag6A1 GLU 2 HB3 -0.09 -0.06 0.12 -0.04 1.99 1.92 1ag6A1 GLU 2 HG2 -0.06 -0.01 -0.23 -0.04 2.34 2.00 1ag6A1 GLU 2 HG3 -0.06 0.09 0.02 -0.04 2.34 2.35 1ag6A1 VAL 3 H -0.22 0.76 0.32 -0.55 8.24 8.55 1ag6A1 VAL 3 HA -0.15 0.30 0.85 -0.75 4.13 4.37 1ag6A1 VAL 3 HB -0.32 -0.08 -0.03 -0.04 2.12 1.65 1ag6A1 VAL 3 HG13 0.28 0.02 -0.32 -0.04 0.97 0.91 1ag6A1 VAL 3 HG23 -0.71 -0.00 -0.34 -0.04 0.95 -0.14 1ag6A1 LEU 4 H 0.02 0.68 0.27 -0.55 8.37 8.79 1ag6A1 LEU 4 HA 0.07 0.20 0.81 -0.75 4.35 4.67 1ag6A1 LEU 4 HB2 0.03 -0.07 0.13 -0.04 1.64 1.69 1ag6A1 LEU 4 HB3 0.03 0.11 -0.02 -0.04 1.64 1.73 1ag6A1 LEU 4 HG -0.00 0.01 -0.01 -0.04 1.64 1.60 1ag6A1 LEU 4 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 1ag6A1 LEU 4 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 1ag6A1 LEU 5 H 0.08 0.64 0.26 -0.55 8.37 8.80 1ag6A1 LEU 5 HA -0.21 0.10 0.81 -0.75 4.35 4.30 1ag6A1 LEU 5 HB2 0.10 -0.17 0.21 -0.04 1.64 1.73 1ag6A1 LEU 5 HB3 -0.31 -0.00 -0.02 -0.04 1.64 1.27 1ag6A1 LEU 5 HG 0.21 0.07 -0.33 -0.04 1.64 1.54 1ag6A1 LEU 5 HD13 0.16 -0.02 -0.26 -0.04 0.93 0.77 1ag6A1 LEU 5 HD23 0.31 0.02 -0.25 -0.04 0.89 0.92 1ag6A1 GLY 6 H -0.23 0.62 0.16 -0.55 8.43 8.43 1ag6A1 GLY 6 HA2 -0.13 0.10 0.50 -0.51 4.01 3.97 1ag6A1 GLY 6 HA3 0.02 0.33 0.69 -0.51 4.01 4.54 1ag6A1 GLY 7 H -0.04 0.34 0.13 -0.55 8.43 8.32 1ag6A1 GLY 7 HA2 -0.00 0.19 0.73 -0.51 4.01 4.42 1ag6A1 GLY 7 HA3 -0.01 -0.07 0.30 -0.51 4.01 3.72 1ag6A1 ASP 8 H 0.00 0.17 0.11 -0.55 8.40 8.13 1ag6A1 ASP 8 HA 0.01 0.15 0.15 -0.75 4.63 4.19 1ag6A1 ASP 8 HB2 0.00 -0.05 0.07 -0.04 2.71 2.69 1ag6A1 ASP 8 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 1ag6A1 ASP 9 H -0.01 -0.01 -0.32 -0.55 8.40 7.51 1ag6A1 ASP 9 HA -0.02 0.19 0.63 -0.75 4.63 4.67 1ag6A1 ASP 9 HB2 -0.02 0.06 0.12 -0.04 2.71 2.83 1ag6A1 ASP 9 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 1ag6A1 GLY 10 H -0.03 0.54 -0.54 -0.55 8.43 7.86 1ag6A1 GLY 10 HA2 -0.06 0.03 0.00 -0.51 4.01 3.47 1ag6A1 GLY 10 HA3 -0.07 0.12 0.51 -0.51 4.01 4.06 1ag6A1 SER 11 H -0.04 -0.12 -0.26 -0.55 8.46 7.51 1ag6A1 SER 11 HA -0.05 0.14 0.21 -0.75 4.49 4.03 1ag6A1 SER 11 HB2 -0.03 0.08 -0.04 -0.04 3.95 3.91 1ag6A1 SER 11 HB3 -0.03 0.05 -0.00 -0.04 3.93 3.92 1ag6A1 LEU 12 H -0.07 0.17 0.06 -0.55 8.37 7.98 1ag6A1 LEU 12 HA -0.16 0.17 0.52 -0.75 4.35 4.12 1ag6A1 LEU 12 HB2 -0.10 0.04 0.19 -0.04 1.64 1.73 1ag6A1 LEU 12 HB3 -0.19 -0.02 0.10 -0.04 1.64 1.48 1ag6A1 LEU 12 HG -0.16 -0.00 0.05 -0.04 1.64 1.49 1ag6A1 LEU 12 HD13 -0.18 -0.01 0.05 -0.04 0.93 0.75 1ag6A1 LEU 12 HD23 -0.53 0.02 -0.04 -0.04 0.89 0.30 1ag6A1 ALA 13 H -0.16 0.34 0.13 -0.55 8.40 8.17 1ag6A1 ALA 13 HA -0.05 0.23 0.88 -0.75 4.34 4.65 1ag6A1 ALA 13 HB3 -0.00 0.01 -0.18 -0.04 1.41 1.20 1ag6A1 PHE 14 H 0.17 0.20 0.09 -0.55 8.34 8.24 1ag6A1 PHE 14 HA 0.08 0.28 0.81 -0.75 4.62 5.03 1ag6A1 PHE 14 HB2 0.17 -0.01 0.04 -0.04 3.15 3.30 1ag6A1 PHE 14 HB3 0.30 0.15 -0.14 -0.04 3.06 3.33 1ag6A1 PHE 14 HD2 0.20 0.09 -0.26 -0.04 7.28 7.27 1ag6A1 PHE 14 HE2 0.04 0.03 -0.31 -0.04 7.38 7.11 1ag6A1 PHE 14 HZ 0.09 0.04 -0.34 -0.04 7.32 7.06 1ag6A1 LEU 15 H 0.15 0.59 0.09 -0.55 8.37 8.65 1ag6A1 LEU 15 HA 0.09 0.03 0.83 -0.75 4.35 4.55 1ag6A1 LEU 15 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 1ag6A1 LEU 15 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.60 1ag6A1 LEU 15 HG 0.03 -0.02 -0.75 -0.04 1.64 0.86 1ag6A1 LEU 15 HD13 0.00 0.01 -0.18 -0.04 0.93 0.72 1ag6A1 LEU 15 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1ag6A1 PRO 16 HA 0.07 0.06 0.38 -0.51 4.44 4.44 1ag6A1 PRO 16 HB2 0.13 -0.00 -0.09 -0.04 2.28 2.28 1ag6A1 PRO 16 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1ag6A1 PRO 16 HG2 -0.50 0.01 -0.06 -0.04 2.03 1.44 1ag6A1 PRO 16 HG3 -0.17 0.04 0.06 -0.04 2.03 1.92 1ag6A1 PRO 16 HD2 -0.26 0.25 0.53 -0.04 3.68 4.16 1ag6A1 PRO 16 HD3 -0.10 0.07 0.20 -0.04 3.65 3.78 1ag6A1 GLY 17 H 0.15 0.07 0.17 -0.55 8.43 8.28 1ag6A1 GLY 17 HA2 0.31 0.14 0.70 -0.51 4.01 4.64 1ag6A1 GLY 17 HA3 0.17 0.08 0.39 -0.51 4.01 4.14 1ag6A1 ASP 18 H 0.22 0.09 0.02 -0.55 8.40 8.18 1ag6A1 ASP 18 HA 0.04 0.35 0.90 -0.75 4.63 5.16 1ag6A1 ASP 18 HB2 0.04 0.02 -0.06 -0.04 2.71 2.68 1ag6A1 ASP 18 HB3 0.07 -0.06 0.17 -0.04 2.70 2.84 1ag6A1 PHE 19 H -0.22 0.58 0.32 -0.55 8.34 8.48 1ag6A1 PHE 19 HA 0.03 0.12 0.85 -0.75 4.62 4.87 1ag6A1 PHE 19 HB2 0.02 0.03 0.10 -0.04 3.15 3.25 1ag6A1 PHE 19 HB3 0.04 -0.01 -0.25 -0.04 3.06 2.80 1ag6A1 PHE 19 HD2 0.05 -0.04 -0.43 -0.04 7.28 6.82 1ag6A1 PHE 19 HE2 0.13 0.02 -0.25 -0.04 7.38 7.24 1ag6A1 PHE 19 HZ -0.11 -0.02 -0.23 -0.04 7.32 6.92 1ag6A1 SER 20 H 0.19 0.22 0.22 -0.55 8.46 8.54 1ag6A1 SER 20 HA -0.03 0.24 1.06 -0.75 4.49 5.01 1ag6A1 SER 20 HB2 0.06 -0.04 0.09 -0.04 3.95 4.02 1ag6A1 SER 20 HB3 0.03 0.03 -0.01 -0.04 3.93 3.94 1ag6A1 VAL 21 H 0.01 0.62 0.34 -0.55 8.24 8.66 1ag6A1 VAL 21 HA 0.06 0.17 0.79 -0.75 4.13 4.39 1ag6A1 VAL 21 HB 0.02 0.08 0.07 -0.04 2.12 2.24 1ag6A1 VAL 21 HG13 0.17 0.01 -0.23 -0.04 0.97 0.88 1ag6A1 VAL 21 HG23 -0.03 -0.03 -0.22 -0.04 0.95 0.62 1ag6A1 ALA 22 H 0.01 0.19 0.14 -0.55 8.40 8.20 1ag6A1 ALA 22 HA 0.01 -0.06 0.78 -0.75 4.34 4.32 1ag6A1 ALA 22 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1ag6A1 SER 23 H 0.00 -0.04 0.13 -0.55 8.46 8.01 1ag6A1 SER 23 HA -0.01 0.14 0.44 -0.75 4.49 4.31 1ag6A1 SER 23 HB2 0.01 -0.03 0.05 -0.04 3.95 3.95 1ag6A1 SER 23 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 1ag6A1 GLY 24 H -0.03 0.64 0.36 -0.55 8.43 8.86 1ag6A1 GLY 24 HA2 -0.03 -0.04 0.25 -0.51 4.01 3.69 1ag6A1 GLY 24 HA3 -0.02 0.05 0.48 -0.51 4.01 4.00 1ag6A1 GLU 25 H -0.03 0.45 -0.17 -0.55 8.60 8.31 1ag6A1 GLU 25 HA -0.03 0.05 0.66 -0.75 4.29 4.22 1ag6A1 GLU 25 HB2 -0.01 -0.10 0.06 -0.04 2.09 2.00 1ag6A1 GLU 25 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 1ag6A1 GLU 25 HG2 -0.03 0.34 -0.19 -0.04 2.34 2.41 1ag6A1 GLU 25 HG3 -0.02 -0.07 0.07 -0.04 2.34 2.28 1ag6A1 GLU 26 H -0.04 0.08 0.16 -0.55 8.60 8.25 1ag6A1 GLU 26 HA -0.07 0.06 0.35 -0.75 4.29 3.87 1ag6A1 GLU 26 HB2 -0.05 -0.04 0.02 -0.04 2.09 1.98 1ag6A1 GLU 26 HB3 -0.06 -0.01 0.07 -0.04 1.99 1.96 1ag6A1 GLU 26 HG2 -0.09 0.05 -0.40 -0.04 2.34 1.86 1ag6A1 GLU 26 HG3 -0.09 -0.01 -0.12 -0.04 2.34 2.09 1ag6A1 ILE 27 H -0.10 0.64 0.38 -0.55 8.25 8.61 1ag6A1 ILE 27 HA -0.19 0.37 0.88 -0.75 4.18 4.50 1ag6A1 ILE 27 HB -0.14 -0.06 0.15 -0.04 1.89 1.80 1ag6A1 ILE 27 HG12 0.02 0.06 -0.14 -0.04 1.49 1.40 1ag6A1 ILE 27 HG13 -0.06 0.07 -0.12 -0.04 1.21 1.06 1ag6A1 ILE 27 HG23 -0.73 -0.02 -0.22 -0.04 0.93 -0.08 1ag6A1 ILE 27 HD13 0.03 -0.04 -0.15 -0.04 0.88 0.68 1ag6A1 VAL 28 H -0.24 0.84 0.30 -0.55 8.24 8.58 1ag6A1 VAL 28 HA -0.10 0.13 0.96 -0.75 4.13 4.36 1ag6A1 VAL 28 HB -0.11 -0.02 0.20 -0.04 2.12 2.15 1ag6A1 VAL 28 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.68 1ag6A1 VAL 28 HG23 -0.08 0.02 -0.15 -0.04 0.95 0.70 1ag6A1 PHE 29 H 0.16 0.78 0.27 -0.55 8.34 8.99 1ag6A1 PHE 29 HA 0.03 0.25 0.87 -0.75 4.62 5.02 1ag6A1 PHE 29 HB2 0.14 -0.02 0.18 -0.04 3.15 3.42 1ag6A1 PHE 29 HB3 0.14 -0.02 -0.07 -0.04 3.06 3.06 1ag6A1 PHE 29 HD2 0.09 0.10 -0.14 -0.04 7.28 7.28 1ag6A1 PHE 29 HE2 -0.26 0.01 -0.18 -0.04 7.38 6.90 1ag6A1 PHE 29 HZ -0.84 -0.02 -0.20 -0.04 7.32 6.22 1ag6A1 LYS 30 H 0.13 0.73 0.30 -0.55 8.42 9.02 1ag6A1 LYS 30 HA 0.09 0.23 0.95 -0.75 4.32 4.84 1ag6A1 LYS 30 HB2 0.03 -0.02 -0.14 -0.04 1.87 1.70 1ag6A1 LYS 30 HB3 0.04 -0.04 0.04 -0.04 1.79 1.79 1ag6A1 LYS 30 HG2 0.05 0.06 -0.30 -0.04 1.46 1.23 1ag6A1 LYS 30 HG3 0.04 0.11 -0.07 -0.04 1.46 1.50 1ag6A1 LYS 30 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.58 1ag6A1 LYS 30 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 1ag6A1 LYS 30 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1ag6A1 LYS 30 HE3 0.02 0.06 0.01 -0.04 2.99 3.03 1ag6A1 ASN 31 H 0.08 0.79 0.19 -0.55 8.53 9.05 1ag6A1 ASN 31 HA 0.17 0.01 0.48 -0.75 4.76 4.66 1ag6A1 ASN 31 HB2 0.05 0.13 0.12 -0.04 2.88 3.14 1ag6A1 ASN 31 HB3 -0.00 -0.10 0.09 -0.04 2.79 2.74 1ag6A1 ASN 31 HD21 -0.32 0.07 -0.43 -0.04 7.03 6.30 1ag6A1 ASN 31 HD22 -0.36 0.19 -0.32 -0.04 7.74 7.21 1ag6A1 ASN 32 H 0.24 0.47 0.28 -0.55 8.53 8.98 1ag6A1 ASN 32 HA 0.13 0.10 0.92 -0.75 4.76 5.16 1ag6A1 ASN 32 HB2 0.07 -0.05 -0.09 -0.04 2.88 2.77 1ag6A1 ASN 32 HB3 0.08 0.25 0.02 -0.04 2.79 3.10 1ag6A1 ASN 32 HD21 0.03 -0.21 -0.19 -0.04 7.03 6.62 1ag6A1 ASN 32 HD22 0.03 0.60 -0.14 -0.04 7.74 8.19 1ag6A1 ALA 33 H 0.19 0.52 0.30 -0.55 8.40 8.86 1ag6A1 ALA 33 HA -0.02 0.07 0.59 -0.75 4.34 4.22 1ag6A1 ALA 33 HB3 -0.01 0.08 -0.08 -0.04 1.41 1.36 1ag6A1 GLY 34 H -0.42 0.15 0.11 -0.55 8.43 7.73 1ag6A1 GLY 34 HA2 -0.24 0.03 0.34 -0.51 4.01 3.63 1ag6A1 GLY 34 HA3 -0.09 0.14 0.49 -0.51 4.01 4.04 1ag6A1 PHE 35 H -0.98 -0.09 -0.34 -0.55 8.34 6.38 1ag6A1 PHE 35 HA -0.89 0.09 0.01 -0.75 4.62 3.08 1ag6A1 PHE 35 HB2 -0.12 0.18 0.12 -0.04 3.15 3.29 1ag6A1 PHE 35 HB3 -0.08 -0.02 -0.19 -0.04 3.06 2.74 1ag6A1 PHE 35 HD2 0.00 0.03 -0.39 -0.04 7.28 6.88 1ag6A1 PHE 35 HE2 0.00 0.12 -0.14 -0.04 7.38 7.32 1ag6A1 PHE 35 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 1ag6A1 PRO 36 HA 0.11 0.28 0.45 -0.51 4.44 4.77 1ag6A1 PRO 36 HB2 -0.02 -0.02 -0.15 -0.04 2.28 2.05 1ag6A1 PRO 36 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 1ag6A1 PRO 36 HG2 -0.10 -0.01 0.02 -0.04 2.03 1.91 1ag6A1 PRO 36 HG3 -0.03 0.00 0.02 -0.04 2.03 1.99 1ag6A1 PRO 36 HD2 0.00 0.15 0.15 -0.04 3.68 3.95 1ag6A1 PRO 36 HD3 0.05 0.04 0.25 -0.04 3.65 3.95 1ag6A1 HIS 37 H 0.08 0.43 0.29 -0.55 8.41 8.66 1ag6A1 HIS 37 HA 0.06 0.17 0.85 -0.75 4.63 4.96 1ag6A1 HIS 37 HB2 0.08 -0.05 -0.03 -0.04 3.26 3.22 1ag6A1 HIS 37 HB3 0.04 0.05 0.03 -0.04 3.20 3.28 1ag6A1 HIS 37 HD2 0.18 -0.10 -0.20 -0.04 6.97 6.80 1ag6A1 HIS 37 HE1 -0.22 0.01 -0.16 -0.04 7.75 7.34 1ag6A1 ASN 38 H 0.11 0.15 0.19 -0.55 8.53 8.43 1ag6A1 ASN 38 HA -0.02 0.13 0.20 -0.75 4.76 4.32 1ag6A1 ASN 38 HB2 -0.13 -0.02 0.21 -0.04 2.88 2.90 1ag6A1 ASN 38 HB3 -0.04 0.16 0.16 -0.04 2.79 3.02 1ag6A1 ASN 38 HD21 -0.02 -0.10 -0.05 -0.04 7.03 6.82 1ag6A1 ASN 38 HD22 -0.06 0.26 -0.07 -0.04 7.74 7.83 1ag6A1 VAL 39 H -0.22 0.26 0.11 -0.55 8.24 7.84 1ag6A1 VAL 39 HA -0.15 0.27 0.91 -0.75 4.13 4.41 1ag6A1 VAL 39 HB -0.37 -0.03 0.09 -0.04 2.12 1.77 1ag6A1 VAL 39 HG13 -0.92 0.00 -0.22 -0.04 0.97 -0.21 1ag6A1 VAL 39 HG23 -0.59 0.00 -0.29 -0.04 0.95 0.03 1ag6A1 VAL 40 H -0.39 0.70 0.33 -0.55 8.24 8.33 1ag6A1 VAL 40 HA -0.15 0.10 0.89 -0.75 4.13 4.22 1ag6A1 VAL 40 HB -0.75 -0.01 0.07 -0.04 2.12 1.39 1ag6A1 VAL 40 HG13 -0.14 0.00 -0.11 -0.04 0.97 0.68 1ag6A1 VAL 40 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.64 1ag6A1 PHE 41 H 0.20 0.17 0.11 -0.55 8.34 8.26 1ag6A1 PHE 41 HA 0.07 0.22 1.03 -0.75 4.62 5.18 1ag6A1 PHE 41 HB2 0.06 -0.05 0.02 -0.04 3.15 3.14 1ag6A1 PHE 41 HB3 0.14 0.07 -0.09 -0.04 3.06 3.14 1ag6A1 PHE 41 HD2 0.15 0.00 -0.25 -0.04 7.28 7.14 1ag6A1 PHE 41 HE2 0.03 0.10 -0.18 -0.04 7.38 7.28 1ag6A1 PHE 41 HZ -0.11 0.01 -0.19 -0.04 7.32 6.99 1ag6A1 ASP 42 H 0.24 0.68 0.24 -0.55 8.40 9.02 1ag6A1 ASP 42 HA 0.26 0.05 0.50 -0.75 4.63 4.69 1ag6A1 ASP 42 HB2 0.33 0.06 -0.03 -0.04 2.71 3.03 1ag6A1 ASP 42 HB3 0.18 0.07 0.14 -0.04 2.70 3.04 1ag6A1 GLU 43 H 0.12 0.17 0.19 -0.55 8.60 8.53 1ag6A1 GLU 43 HA 0.08 0.10 -0.08 -0.75 4.29 3.64 1ag6A1 GLU 43 HB2 0.05 0.03 0.16 -0.04 2.09 2.29 1ag6A1 GLU 43 HB3 0.07 -0.02 0.12 -0.04 1.99 2.12 1ag6A1 GLU 43 HG2 0.07 -0.00 0.12 -0.04 2.34 2.49 1ag6A1 GLU 43 HG3 0.05 0.04 -0.00 -0.04 2.34 2.39 1ag6A1 ASP 44 H 0.07 0.02 -0.25 -0.55 8.40 7.68 1ag6A1 ASP 44 HA 0.02 0.15 0.60 -0.75 4.63 4.64 1ag6A1 ASP 44 HB2 0.04 -0.03 -0.04 -0.04 2.71 2.63 1ag6A1 ASP 44 HB3 0.02 0.04 0.04 -0.04 2.70 2.75 1ag6A1 GLU 45 H 0.07 0.53 -0.28 -0.55 8.60 8.37 1ag6A1 GLU 45 HA 0.01 0.22 0.93 -0.75 4.29 4.70 1ag6A1 GLU 45 HB2 0.08 -0.03 0.21 -0.04 2.09 2.31 1ag6A1 GLU 45 HB3 0.03 -0.01 0.19 -0.04 1.99 2.16 1ag6A1 GLU 45 HG2 0.04 -0.14 -0.42 -0.04 2.34 1.77 1ag6A1 GLU 45 HG3 0.05 -0.03 -0.05 -0.04 2.34 2.27 1ag6A1 ILE 46 H -0.02 0.26 -0.09 -0.55 8.25 7.85 1ag6A1 ILE 46 HA -0.24 0.33 0.82 -0.75 4.18 4.34 1ag6A1 ILE 46 HB -0.38 0.02 0.08 -0.04 1.89 1.57 1ag6A1 ILE 46 HG12 0.02 0.00 -0.08 -0.04 1.49 1.39 1ag6A1 ILE 46 HG13 -0.07 0.16 -0.23 -0.04 1.21 1.02 1ag6A1 ILE 46 HG23 0.24 -0.02 -0.10 -0.04 0.93 1.01 1ag6A1 ILE 46 HD13 0.04 -0.05 -0.21 -0.04 0.88 0.62 1ag6A1 PRO 47 HA -0.13 0.01 0.39 -0.51 4.44 4.20 1ag6A1 PRO 47 HB2 -0.15 -0.00 -0.10 -0.04 2.28 1.98 1ag6A1 PRO 47 HB3 -0.12 0.06 0.08 -0.04 2.02 2.00 1ag6A1 PRO 47 HG2 -0.43 0.10 -0.28 -0.04 2.03 1.39 1ag6A1 PRO 47 HG3 -0.32 -0.06 -0.12 -0.04 2.03 1.48 1ag6A1 PRO 47 HD2 -1.19 0.01 0.05 -0.04 3.68 2.51 1ag6A1 PRO 47 HD3 -1.02 0.37 0.04 -0.04 3.65 3.00 1ag6A1 SER 48 H -0.06 0.08 0.18 -0.55 8.46 8.11 1ag6A1 SER 48 HA -0.04 0.06 0.44 -0.75 4.49 4.20 1ag6A1 SER 48 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.01 1ag6A1 SER 48 HB3 -0.02 -0.00 0.07 -0.04 3.93 3.93 1ag6A1 GLY 49 H -0.02 0.13 0.19 -0.55 8.43 8.19 1ag6A1 GLY 49 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.78 1ag6A1 GLY 49 HA3 -0.01 0.11 0.39 -0.51 4.01 3.98 1ag6A1 VAL 50 H -0.03 0.43 -0.25 -0.55 8.24 7.84 1ag6A1 VAL 50 HA -0.00 0.13 0.92 -0.75 4.13 4.43 1ag6A1 VAL 50 HB -0.05 0.12 -0.03 -0.04 2.12 2.12 1ag6A1 VAL 50 HG13 0.05 -0.03 -0.23 -0.04 0.97 0.72 1ag6A1 VAL 50 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 1ag6A1 ASP 51 H -0.00 0.19 0.07 -0.55 8.40 8.12 1ag6A1 ASP 51 HA 0.01 0.12 0.75 -0.75 4.63 4.76 1ag6A1 ASP 51 HB2 0.00 0.09 0.05 -0.04 2.71 2.82 1ag6A1 ASP 51 HB3 0.00 0.01 0.20 -0.04 2.70 2.87 1ag6A1 ALA 52 H 0.03 0.24 0.13 -0.55 8.40 8.26 1ag6A1 ALA 52 HA 0.03 0.09 0.20 -0.75 4.34 3.91 1ag6A1 ALA 52 HB3 0.10 0.05 0.02 -0.04 1.41 1.53 1ag6A1 ALA 53 H 0.03 0.04 -0.30 -0.55 8.40 7.63 1ag6A1 ALA 53 HA 0.04 0.11 0.27 -0.75 4.34 4.00 1ag6A1 ALA 53 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1ag6A1 LYS 54 H 0.01 0.29 -0.26 -0.55 8.42 7.90 1ag6A1 LYS 54 HA 0.03 0.10 0.38 -0.75 4.32 4.07 1ag6A1 LYS 54 HB2 -0.00 0.07 0.06 -0.04 1.87 1.96 1ag6A1 LYS 54 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 1ag6A1 LYS 54 HG2 0.01 0.03 0.00 -0.04 1.46 1.46 1ag6A1 LYS 54 HG3 0.01 -0.13 0.01 -0.04 1.46 1.30 1ag6A1 LYS 54 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1ag6A1 LYS 54 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 1ag6A1 LYS 54 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1ag6A1 LYS 54 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1ag6A1 ILE 55 H 0.01 0.20 -0.25 -0.55 8.25 7.65 1ag6A1 ILE 55 HA 0.05 0.20 0.83 -0.75 4.18 4.50 1ag6A1 ILE 55 HB -0.36 -0.02 0.00 -0.04 1.89 1.47 1ag6A1 ILE 55 HG12 -0.12 0.02 -0.04 -0.04 1.49 1.31 1ag6A1 ILE 55 HG13 -0.16 0.07 -0.13 -0.04 1.21 0.96 1ag6A1 ILE 55 HG23 -0.14 -0.02 -0.11 -0.04 0.93 0.62 1ag6A1 ILE 55 HD13 -0.83 -0.02 -0.15 -0.04 0.88 -0.16 1ag6A1 SER 56 H 0.10 0.25 -0.08 -0.55 8.46 8.17 1ag6A1 SER 56 HA 0.22 0.09 0.73 -0.75 4.49 4.78 1ag6A1 SER 56 HB2 0.05 0.03 0.05 -0.04 3.95 4.04 1ag6A1 SER 56 HB3 0.00 0.03 0.21 -0.04 3.93 4.14 1ag6A1 MET 57 H -0.24 0.55 0.34 -0.55 8.47 8.57 1ag6A1 MET 57 HA -0.28 0.05 0.68 -0.75 4.52 4.21 1ag6A1 MET 57 HB2 -0.29 -0.07 0.15 -0.04 2.15 1.90 1ag6A1 MET 57 HB3 -0.27 0.11 0.11 -0.04 2.03 1.94 1ag6A1 MET 57 HG2 -1.20 0.01 0.07 -0.04 2.63 1.47 1ag6A1 MET 57 HG3 -1.33 0.08 0.12 -0.04 2.56 1.38 1ag6A1 MET 57 HE3 -0.16 0.06 -0.09 -0.04 2.10 1.88 1ag6A1 SER 58 H -0.09 0.08 0.19 -0.55 8.46 8.09 1ag6A1 SER 58 HA -0.03 0.06 0.53 -0.75 4.49 4.30 1ag6A1 SER 58 HB2 -0.02 0.10 0.17 -0.04 3.95 4.15 1ag6A1 SER 58 HB3 -0.04 -0.03 0.13 -0.04 3.93 3.95 1ag6A1 GLU 59 H -0.02 0.12 0.17 -0.55 8.60 8.32 1ag6A1 GLU 59 HA -0.02 0.13 0.25 -0.75 4.29 3.89 1ag6A1 GLU 59 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 1ag6A1 GLU 59 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.01 1ag6A1 GLU 59 HG2 0.00 0.01 0.01 -0.04 2.34 2.33 1ag6A1 GLU 59 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1ag6A1 GLU 60 H -0.02 0.01 -0.23 -0.55 8.60 7.82 1ag6A1 GLU 60 HA -0.02 0.22 0.74 -0.75 4.29 4.48 1ag6A1 GLU 60 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1ag6A1 GLU 60 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.89 1ag6A1 GLU 60 HG2 -0.01 0.03 -0.18 -0.04 2.34 2.13 1ag6A1 GLU 60 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 1ag6A1 ASP 61 H -0.04 0.31 -0.50 -0.55 8.40 7.62 1ag6A1 ASP 61 HA -0.03 0.10 0.70 -0.75 4.63 4.65 1ag6A1 ASP 61 HB2 -0.04 -0.09 0.04 -0.04 2.71 2.57 1ag6A1 ASP 61 HB3 -0.08 0.07 0.16 -0.04 2.70 2.81 1ag6A1 LEU 62 H -0.03 0.23 0.12 -0.55 8.37 8.14 1ag6A1 LEU 62 HA -0.03 0.19 0.71 -0.75 4.35 4.46 1ag6A1 LEU 62 HB2 -0.02 -0.01 -0.03 -0.04 1.64 1.53 1ag6A1 LEU 62 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.47 1ag6A1 LEU 62 HG -0.03 0.01 -0.51 -0.04 1.64 1.07 1ag6A1 LEU 62 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.76 1ag6A1 LEU 62 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 1ag6A1 LEU 63 H 0.01 0.77 0.28 -0.55 8.37 8.89 1ag6A1 LEU 63 HA -0.05 0.08 0.83 -0.75 4.35 4.46 1ag6A1 LEU 63 HB2 0.05 -0.05 0.14 -0.04 1.64 1.75 1ag6A1 LEU 63 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 1ag6A1 LEU 63 HG 0.00 0.03 -0.05 -0.04 1.64 1.58 1ag6A1 LEU 63 HD13 0.10 0.02 -0.22 -0.04 0.93 0.78 1ag6A1 LEU 63 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 1ag6A1 ASN 64 H -0.14 0.16 0.11 -0.55 8.53 8.11 1ag6A1 ASN 64 HA -0.17 0.16 0.88 -0.75 4.76 4.88 1ag6A1 ASN 64 HB2 -0.08 0.01 -0.02 -0.04 2.88 2.75 1ag6A1 ASN 64 HB3 -0.02 0.02 0.11 -0.04 2.79 2.86 1ag6A1 ASN 64 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.86 1ag6A1 ASN 64 HD22 -0.04 0.02 -0.04 -0.04 7.74 7.64 1ag6A1 ALA 65 H -0.37 0.11 0.02 -0.55 8.40 7.62 1ag6A1 ALA 65 HA -0.55 0.21 0.55 -0.75 4.34 3.80 1ag6A1 ALA 65 HB3 -0.14 0.02 0.01 -0.04 1.41 1.26 1ag6A1 PRO 66 HA 0.00 0.13 0.36 -0.51 4.44 4.42 1ag6A1 PRO 66 HB2 0.04 -0.01 0.07 -0.04 2.28 2.33 1ag6A1 PRO 66 HB3 0.12 0.15 0.15 -0.04 2.02 2.39 1ag6A1 PRO 66 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 1ag6A1 PRO 66 HG3 0.26 0.07 0.09 -0.04 2.03 2.42 1ag6A1 PRO 66 HD2 -0.06 0.08 0.19 -0.04 3.68 3.85 1ag6A1 PRO 66 HD3 -0.07 0.15 0.13 -0.04 3.65 3.82 1ag6A1 GLY 67 H 0.02 0.68 0.30 -0.55 8.43 8.89 1ag6A1 GLY 67 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 1ag6A1 GLY 67 HA3 0.01 0.05 0.22 -0.51 4.01 3.78 1ag6A1 GLU 68 H -0.05 0.33 -0.36 -0.55 8.60 7.97 1ag6A1 GLU 68 HA 0.00 0.05 0.51 -0.75 4.29 4.09 1ag6A1 GLU 68 HB2 -0.05 -0.03 0.11 -0.04 2.09 2.08 1ag6A1 GLU 68 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.97 1ag6A1 GLU 68 HG2 -0.03 0.02 0.06 -0.04 2.34 2.34 1ag6A1 GLU 68 HG3 -0.07 0.12 -0.03 -0.04 2.34 2.32 1ag6A1 THR 69 H 0.05 0.15 0.26 -0.55 8.28 8.18 1ag6A1 THR 69 HA 0.11 0.37 1.20 -0.75 4.39 5.31 1ag6A1 THR 69 HB 0.06 0.03 -0.04 -0.04 4.32 4.33 1ag6A1 THR 69 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 1ag6A1 TYR 70 H 0.24 0.62 0.32 -0.55 8.29 8.93 1ag6A1 TYR 70 HA 0.06 0.11 0.75 -0.75 4.56 4.72 1ag6A1 TYR 70 HB2 0.03 0.00 -0.03 -0.04 3.06 3.02 1ag6A1 TYR 70 HB3 0.09 -0.04 0.09 -0.04 2.98 3.08 1ag6A1 TYR 70 HD2 -0.04 -0.04 -0.01 -0.04 7.15 7.02 1ag6A1 TYR 70 HE2 0.04 0.04 -0.06 -0.04 6.85 6.84 1ag6A1 LYS 71 H -0.29 0.20 0.16 -0.55 8.42 7.94 1ag6A1 LYS 71 HA -0.14 0.36 1.15 -0.75 4.32 4.94 1ag6A1 LYS 71 HB2 -0.11 -0.04 0.06 -0.04 1.87 1.74 1ag6A1 LYS 71 HB3 -0.10 0.05 0.01 -0.04 1.79 1.70 1ag6A1 LYS 71 HG2 -0.04 0.04 -0.15 -0.04 1.46 1.27 1ag6A1 LYS 71 HG3 -0.03 -0.07 -0.19 -0.04 1.46 1.13 1ag6A1 LYS 71 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 1ag6A1 LYS 71 HD3 -0.05 0.03 -0.07 -0.04 1.68 1.55 1ag6A1 LYS 71 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.86 1ag6A1 LYS 71 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1ag6A1 VAL 72 H -0.15 0.68 0.38 -0.55 8.24 8.60 1ag6A1 VAL 72 HA -0.17 0.11 0.71 -0.75 4.13 4.03 1ag6A1 VAL 72 HB -0.34 0.07 -0.23 -0.04 2.12 1.59 1ag6A1 VAL 72 HG13 0.19 -0.00 -0.12 -0.04 0.97 0.99 1ag6A1 VAL 72 HG23 -0.05 0.03 -0.00 -0.04 0.95 0.89 1ag6A1 THR 73 H -0.09 0.24 0.12 -0.55 8.28 8.01 1ag6A1 THR 73 HA -0.08 0.28 0.89 -0.75 4.39 4.72 1ag6A1 THR 73 HB -0.06 -0.04 -0.00 -0.04 4.32 4.18 1ag6A1 THR 73 HG23 -0.05 0.02 -0.38 -0.04 1.22 0.78 1ag6A1 LEU 74 H -0.11 0.33 0.09 -0.55 8.37 8.13 1ag6A1 LEU 74 HA -0.15 0.14 0.75 -0.75 4.35 4.33 1ag6A1 LEU 74 HB2 -0.26 0.02 -0.02 -0.04 1.64 1.34 1ag6A1 LEU 74 HB3 -0.44 0.04 -0.04 -0.04 1.64 1.16 1ag6A1 LEU 74 HG -0.26 -0.00 -0.26 -0.04 1.64 1.08 1ag6A1 LEU 74 HD13 -0.85 0.01 -0.15 -0.04 0.93 -0.10 1ag6A1 LEU 74 HD23 -0.53 0.03 -0.17 -0.04 0.89 0.17 1ag6A1 THR 75 H -0.02 0.08 0.14 -0.55 8.28 7.93 1ag6A1 THR 75 HA -0.01 0.06 0.91 -0.75 4.39 4.60 1ag6A1 THR 75 HB -0.00 0.02 -0.01 -0.04 4.32 4.29 1ag6A1 THR 75 HG23 -0.02 0.02 -0.20 -0.04 1.22 0.97 1ag6A1 GLU 76 H 0.08 -0.01 0.10 -0.55 8.60 8.23 1ag6A1 GLU 76 HA 0.04 0.04 0.44 -0.75 4.29 4.05 1ag6A1 GLU 76 HB2 0.04 -0.04 0.06 -0.04 2.09 2.12 1ag6A1 GLU 76 HB3 0.11 -0.03 0.06 -0.04 1.99 2.10 1ag6A1 GLU 76 HG2 -0.01 0.08 -0.12 -0.04 2.34 2.24 1ag6A1 GLU 76 HG3 -0.01 0.14 -0.12 -0.04 2.34 2.32 1ag6A1 LYS 77 H 0.03 0.06 0.18 -0.55 8.42 8.14 1ag6A1 LYS 77 HA 0.08 0.05 0.34 -0.75 4.32 4.04 1ag6A1 LYS 77 HB2 0.02 -0.06 0.15 -0.04 1.87 1.93 1ag6A1 LYS 77 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 1ag6A1 LYS 77 HG2 0.03 -0.09 -0.16 -0.04 1.46 1.20 1ag6A1 LYS 77 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1ag6A1 LYS 77 HD2 0.01 0.14 0.04 -0.04 1.69 1.84 1ag6A1 LYS 77 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 1ag6A1 LYS 77 HE2 0.01 -0.04 0.03 -0.04 2.99 2.96 1ag6A1 LYS 77 HE3 0.02 0.09 0.20 -0.04 2.99 3.26 1ag6A1 GLY 78 H 0.08 0.54 0.39 -0.55 8.43 8.89 1ag6A1 GLY 78 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1ag6A1 GLY 78 HA3 -0.04 0.19 0.82 -0.51 4.01 4.47 1ag6A1 THR 79 H -0.04 0.14 0.16 -0.55 8.28 7.99 1ag6A1 THR 79 HA 0.13 0.27 1.01 -0.75 4.39 5.05 1ag6A1 THR 79 HB 0.03 0.04 0.02 -0.04 4.32 4.37 1ag6A1 THR 79 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1ag6A1 TYR 80 H 0.28 0.63 0.39 -0.55 8.29 9.04 1ag6A1 TYR 80 HA 0.12 0.30 1.11 -0.75 4.56 5.34 1ag6A1 TYR 80 HB2 0.26 -0.05 0.15 -0.04 3.06 3.38 1ag6A1 TYR 80 HB3 0.44 -0.00 -0.03 -0.04 2.98 3.34 1ag6A1 TYR 80 HD2 -0.04 0.04 -0.14 -0.04 7.15 6.97 1ag6A1 TYR 80 HE2 -0.09 0.03 -0.15 -0.04 6.85 6.60 1ag6A1 LYS 81 H 0.18 0.58 0.29 -0.55 8.42 8.92 1ag6A1 LYS 81 HA -0.03 0.27 1.12 -0.75 4.32 4.92 1ag6A1 LYS 81 HB2 0.02 -0.01 0.14 -0.04 1.87 1.99 1ag6A1 LYS 81 HB3 0.09 -0.01 0.24 -0.04 1.79 2.06 1ag6A1 LYS 81 HG2 0.12 -0.14 -0.26 -0.04 1.46 1.15 1ag6A1 LYS 81 HG3 -0.03 0.17 0.09 -0.04 1.46 1.65 1ag6A1 LYS 81 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.66 1ag6A1 LYS 81 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 1ag6A1 LYS 81 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1ag6A1 LYS 81 HE3 0.08 -0.10 -0.08 -0.04 2.99 2.84 1ag6A1 PHE 82 H -0.57 0.63 0.36 -0.55 8.34 8.21 1ag6A1 PHE 82 HA -0.23 0.11 0.98 -0.75 4.62 4.72 1ag6A1 PHE 82 HB2 -0.88 0.02 -0.03 -0.04 3.15 2.23 1ag6A1 PHE 82 HB3 -1.23 -0.03 -0.22 -0.04 3.06 1.53 1ag6A1 PHE 82 HD2 -0.50 0.01 -0.34 -0.04 7.28 6.41 1ag6A1 PHE 82 HE2 -1.06 0.00 -0.31 -0.04 7.38 5.97 1ag6A1 PHE 82 HZ 0.19 0.08 -0.21 -0.04 7.32 7.33 1ag6A1 TYR 83 H -0.36 0.60 0.39 -0.55 8.29 8.36 1ag6A1 TYR 83 HA 0.21 0.16 0.88 -0.75 4.56 5.07 1ag6A1 TYR 83 HB2 0.10 0.11 0.06 -0.04 3.06 3.29 1ag6A1 TYR 83 HB3 0.03 0.04 -0.11 -0.04 2.98 2.90 1ag6A1 TYR 83 HD2 0.03 0.00 -0.48 -0.04 7.15 6.66 1ag6A1 TYR 83 HE2 0.03 -0.05 -0.19 -0.04 6.85 6.60 1ag6A1 CYS 84 H 0.43 0.67 0.22 -0.55 8.50 9.27 1ag6A1 CYS 84 HA 0.16 0.21 0.84 -0.75 4.58 5.04 1ag6A1 CYS 84 HB2 0.04 0.10 0.08 -0.04 2.97 3.14 1ag6A1 CYS 84 HB3 0.16 0.04 0.14 -0.04 2.97 3.26 1ag6A1 SER 85 H 0.08 0.14 -0.02 -0.55 8.46 8.12 1ag6A1 SER 85 HA 0.31 0.03 0.13 -0.75 4.49 4.21 1ag6A1 SER 85 HB2 0.06 -0.00 0.05 -0.04 3.95 4.02 1ag6A1 SER 85 HB3 0.03 0.09 0.09 -0.04 3.93 4.10 1ag6A1 PRO 86 HA -0.09 0.06 0.33 -0.51 4.44 4.23 1ag6A1 PRO 86 HB2 -0.63 0.13 -0.04 -0.04 2.28 1.69 1ag6A1 PRO 86 HB3 -0.18 0.01 0.05 -0.04 2.02 1.86 1ag6A1 PRO 86 HG2 -0.26 0.13 -0.04 -0.04 2.03 1.81 1ag6A1 PRO 86 HG3 -0.13 0.05 -0.12 -0.04 2.03 1.78 1ag6A1 PRO 86 HD2 0.00 -0.11 -0.05 -0.04 3.68 3.48 1ag6A1 PRO 86 HD3 -0.03 0.16 0.04 -0.04 3.65 3.78 1ag6A1 HIS 87 H 0.02 0.32 -0.40 -0.55 8.41 7.81 1ag6A1 HIS 87 HA 0.03 0.16 0.83 -0.75 4.63 4.91 1ag6A1 HIS 87 HB2 0.07 0.01 0.04 -0.04 3.26 3.35 1ag6A1 HIS 87 HB3 0.04 -0.05 0.15 -0.04 3.20 3.29 1ag6A1 HIS 87 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.85 1ag6A1 HIS 87 HE1 -0.25 0.27 0.01 -0.04 7.75 7.74 1ag6A1 GLN 88 H 0.08 0.42 -0.12 -0.55 8.47 8.31 1ag6A1 GLN 88 HA 0.10 0.08 0.29 -0.75 4.36 4.08 1ag6A1 GLN 88 HB2 0.07 0.06 -0.03 -0.04 2.15 2.22 1ag6A1 GLN 88 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.99 1ag6A1 GLN 88 HG2 -0.12 -0.00 -0.17 -0.04 2.40 2.06 1ag6A1 GLN 88 HG3 -0.16 0.00 -0.06 -0.04 2.39 2.13 1ag6A1 GLN 88 HE21 -0.68 -0.03 -0.09 -0.04 6.97 6.12 1ag6A1 GLN 88 HE22 -0.57 0.01 -0.11 -0.04 7.69 6.98 1ag6A1 GLY 89 H 0.02 0.16 -0.09 -0.55 8.43 7.97 1ag6A1 GLY 89 HA2 -0.01 0.07 0.46 -0.51 4.01 4.02 1ag6A1 GLY 89 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 1ag6A1 ALA 90 H 0.07 0.16 -0.44 -0.55 8.40 7.64 1ag6A1 ALA 90 HA 0.02 0.13 0.69 -0.75 4.34 4.42 1ag6A1 ALA 90 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 1ag6A1 GLY 91 H 0.04 0.36 -0.32 -0.55 8.43 7.96 1ag6A1 GLY 91 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 1ag6A1 GLY 91 HA3 0.02 0.11 0.64 -0.51 4.01 4.26 1ag6A1 MET 92 H 0.08 0.37 0.00 -0.55 8.47 8.38 1ag6A1 MET 92 HA 0.04 0.19 0.57 -0.75 4.52 4.57 1ag6A1 MET 92 HB2 0.01 0.08 -0.03 -0.04 2.15 2.17 1ag6A1 MET 92 HB3 0.12 -0.12 0.07 -0.04 2.03 2.06 1ag6A1 MET 92 HG2 -0.54 -0.08 -0.20 -0.04 2.63 1.77 1ag6A1 MET 92 HG3 -0.33 -0.02 -0.43 -0.04 2.56 1.73 1ag6A1 MET 92 HE3 -1.06 0.01 -0.24 -0.04 2.10 0.77 1ag6A1 VAL 93 H 0.17 0.54 0.36 -0.55 8.24 8.76 1ag6A1 VAL 93 HA 0.22 0.09 1.03 -0.75 4.13 4.71 1ag6A1 VAL 93 HB 0.00 0.06 0.11 -0.04 2.12 2.25 1ag6A1 VAL 93 HG13 0.07 -0.04 -0.26 -0.04 0.97 0.69 1ag6A1 VAL 93 HG23 0.01 0.03 -0.09 -0.04 0.95 0.87 1ag6A1 GLY 94 H -0.66 0.69 0.44 -0.55 8.43 8.36 1ag6A1 GLY 94 HA2 -0.22 0.21 0.88 -0.51 4.01 4.36 1ag6A1 GLY 94 HA3 -0.78 -0.02 0.42 -0.51 4.01 3.12 1ag6A1 LYS 95 H -0.20 0.72 0.44 -0.55 8.42 8.83 1ag6A1 LYS 95 HA -0.15 0.32 0.95 -0.75 4.32 4.69 1ag6A1 LYS 95 HB2 -0.11 0.03 -0.06 -0.04 1.87 1.69 1ag6A1 LYS 95 HB3 -0.08 -0.04 0.14 -0.04 1.79 1.78 1ag6A1 LYS 95 HG2 -0.03 -0.06 -0.17 -0.04 1.46 1.15 1ag6A1 LYS 95 HG3 -0.00 0.06 -0.07 -0.04 1.46 1.40 1ag6A1 LYS 95 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.57 1ag6A1 LYS 95 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 1ag6A1 LYS 95 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.83 1ag6A1 LYS 95 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1ag6A1 VAL 96 H 0.11 0.64 0.34 -0.55 8.24 8.78 1ag6A1 VAL 96 HA -0.56 0.30 1.01 -0.75 4.13 4.13 1ag6A1 VAL 96 HB -0.85 0.02 -0.13 -0.04 2.12 1.11 1ag6A1 VAL 96 HG13 0.12 -0.00 -0.05 -0.04 0.97 1.00 1ag6A1 VAL 96 HG23 -0.32 -0.01 -0.28 -0.04 0.95 0.30 1ag6A1 THR 97 H -0.14 0.62 0.37 -0.55 8.28 8.58 1ag6A1 THR 97 HA 0.07 0.23 0.95 -0.75 4.39 4.89 1ag6A1 THR 97 HB -0.01 -0.04 0.09 -0.04 4.32 4.33 1ag6A1 THR 97 HG23 0.02 -0.01 -0.23 -0.04 1.22 0.96 1ag6A1 VAL 98 H 0.13 0.81 0.26 -0.55 8.24 8.89 1ag6A1 VAL 98 HA 0.01 0.24 0.81 -0.75 4.13 4.44 1ag6A1 VAL 98 HB 0.19 0.09 0.11 -0.04 2.12 2.46 1ag6A1 VAL 98 HG13 0.03 -0.04 -0.45 -0.04 0.97 0.46 1ag6A1 VAL 98 HG23 -0.13 -0.00 -0.25 -0.04 0.95 0.52 1ag6A1 ASN 99 H 0.02 0.59 0.23 -0.55 8.53 8.82 1ag6A1 ASN 99 HA 0.02 0.21 0.60 -0.75 4.76 4.84 1ag6A1 ASN 99 HB2 0.01 0.00 0.08 -0.04 2.88 2.93 1ag6A1 ASN 99 HB3 0.02 0.04 -0.11 -0.04 2.79 2.69 1ag6A1 ASN 99 HD21 0.02 -0.00 -0.09 -0.04 7.03 6.91 1ag6A1 ASN 99 HD22 0.02 -0.01 -0.12 -0.04 7.74 7.58