============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 17 1.000 72.784 -5.846 -4.566 -99.200 -91.000 TYR 19 0.840 75.780 -1.425 -9.463 -99.200 -91.000 HIS 21 0.900 84.781 3.109 -13.160 -99.200 -91.000 PHE 24 1.000 73.235 2.977 -10.028 -99.200 -91.000 TRP 29 1.040 82.899 -6.283 -5.880 -99.200 -91.000 TRP6 29 1.020 83.549 -5.371 -7.998 -99.200 -91.000 TYR 36 0.840 86.665 -3.981 8.637 -99.200 -91.000 PHE 38 1.000 86.936 0.809 -0.297 -99.200 -91.000 PHE 60 1.000 74.394 2.241 9.907 -99.200 -91.000 PHE 62 1.000 81.046 4.004 10.103 -99.200 -91.000 PHE 67 1.000 91.366 1.035 13.962 -99.200 -91.000 PHE 71 1.000 79.183 8.810 13.413 -99.200 -91.000 PHE 100 1.000 64.088 1.816 13.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ag4A1 MET 1 HA 0.00 -0.04 0.16 -0.75 4.52 3.89 1ag4A1 MET 1 HB2 -0.01 0.01 0.05 -0.04 2.15 2.17 1ag4A1 MET 1 HB3 0.00 -0.06 0.19 -0.04 2.03 2.12 1ag4A1 MET 1 HG2 0.01 -0.01 0.07 -0.04 2.63 2.66 1ag4A1 MET 1 HG3 0.01 -0.01 0.05 -0.04 2.56 2.57 1ag4A1 MET 1 HE3 0.01 -0.00 0.03 -0.04 2.10 2.10 1ag4A1 SER 2 H 0.00 0.19 0.18 -0.55 8.46 8.29 1ag4A1 SER 2 HA -0.02 0.09 0.58 -0.75 4.49 4.38 1ag4A1 SER 2 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 1ag4A1 SER 2 HB3 0.01 0.12 -0.03 -0.04 3.93 3.98 1ag4A1 VAL 3 H 0.04 0.11 0.16 -0.55 8.24 7.99 1ag4A1 VAL 3 HA 0.06 0.10 0.65 -0.75 4.13 4.18 1ag4A1 VAL 3 HB 0.17 0.04 -0.05 -0.04 2.12 2.24 1ag4A1 VAL 3 HG13 0.16 0.00 -0.10 -0.04 0.97 1.00 1ag4A1 VAL 3 HG23 0.02 0.00 -0.06 -0.04 0.95 0.87 1ag4A1 CYS 4 H 0.09 0.29 0.21 -0.55 8.50 8.55 1ag4A1 CYS 4 HA 0.01 0.15 1.00 -0.75 4.58 4.99 1ag4A1 CYS 4 HB2 -0.03 0.04 0.18 -0.04 2.97 3.12 1ag4A1 CYS 4 HB3 -0.03 0.02 0.10 -0.04 2.97 3.02 1ag4A1 LYS 5 H -0.09 0.16 0.16 -0.55 8.42 8.09 1ag4A1 LYS 5 HA -0.91 -0.06 0.59 -0.75 4.32 3.18 1ag4A1 LYS 5 HB2 -0.51 0.08 0.13 -0.04 1.87 1.53 1ag4A1 LYS 5 HB3 -0.35 -0.00 0.14 -0.04 1.79 1.53 1ag4A1 LYS 5 HG2 -1.58 -0.01 0.22 -0.04 1.46 0.05 1ag4A1 LYS 5 HG3 -1.28 -0.01 0.06 -0.04 1.46 0.19 1ag4A1 LYS 5 HD2 -0.37 -0.01 -0.07 -0.04 1.69 1.20 1ag4A1 LYS 5 HD3 -0.48 0.10 -0.46 -0.04 1.68 0.79 1ag4A1 LYS 5 HE2 -0.43 -0.03 0.06 -0.04 2.99 2.55 1ag4A1 LYS 5 HE3 -0.69 -0.05 0.06 -0.04 2.99 2.27 1ag4A1 GLY 6 H -0.76 0.38 0.32 -0.55 8.43 7.83 1ag4A1 GLY 6 HA2 -0.39 -0.07 0.46 -0.51 4.01 3.51 1ag4A1 GLY 6 HA3 -0.29 0.14 0.76 -0.51 4.01 4.11 1ag4A1 VAL 7 H -0.43 0.06 0.07 -0.55 8.24 7.39 1ag4A1 VAL 7 HA -0.75 0.13 0.55 -0.75 4.13 3.30 1ag4A1 VAL 7 HB -2.39 -0.05 -0.02 -0.04 2.12 -0.38 1ag4A1 VAL 7 HG13 -0.65 0.03 -0.46 -0.04 0.97 -0.15 1ag4A1 VAL 7 HG23 -0.23 0.05 -0.14 -0.04 0.95 0.59 1ag4A1 SER 8 H -0.46 0.06 -0.07 -0.55 8.46 7.44 1ag4A1 SER 8 HA -0.02 0.23 0.76 -0.75 4.49 4.71 1ag4A1 SER 8 HB2 0.09 0.06 -0.06 -0.04 3.95 3.99 1ag4A1 SER 8 HB3 0.24 0.00 -0.03 -0.04 3.93 4.11 1ag4A1 GLY 9 H 0.10 0.10 0.07 -0.55 8.43 8.14 1ag4A1 GLY 9 HA2 0.07 0.07 0.37 -0.51 4.01 4.01 1ag4A1 GLY 9 HA3 0.06 -0.02 0.35 -0.51 4.01 3.89 1ag4A1 ASN 10 H 0.08 0.11 -0.01 -0.55 8.53 8.16 1ag4A1 ASN 10 HA -0.05 0.24 0.68 -0.75 4.76 4.88 1ag4A1 ASN 10 HB2 -0.10 0.08 -0.02 -0.04 2.88 2.80 1ag4A1 ASN 10 HB3 -0.03 0.03 -0.19 -0.04 2.79 2.55 1ag4A1 ASN 10 HD21 -0.04 -0.05 -0.10 -0.04 7.03 6.81 1ag4A1 ASN 10 HD22 -0.07 0.10 -0.19 -0.04 7.74 7.54 1ag4A1 PRO 11 HA -0.57 0.05 0.41 -0.51 4.44 3.83 1ag4A1 PRO 11 HB2 -0.47 0.19 -0.48 -0.04 2.28 1.48 1ag4A1 PRO 11 HB3 -1.94 -0.02 -0.24 -0.04 2.02 -0.22 1ag4A1 PRO 11 HG2 -0.39 0.10 -0.12 -0.04 2.03 1.59 1ag4A1 PRO 11 HG3 -0.91 -0.00 0.03 -0.04 2.03 1.10 1ag4A1 PRO 11 HD2 -0.32 0.11 0.12 -0.04 3.68 3.54 1ag4A1 PRO 11 HD3 -0.66 0.20 0.07 -0.04 3.65 3.21 1ag4A1 ALA 12 H -0.13 0.24 0.17 -0.55 8.40 8.13 1ag4A1 ALA 12 HA -0.08 0.08 0.66 -0.75 4.34 4.25 1ag4A1 ALA 12 HB3 -0.05 0.02 -0.10 -0.04 1.41 1.24 1ag4A1 LYS 13 H -0.01 0.26 0.01 -0.55 8.42 8.12 1ag4A1 LYS 13 HA 0.01 0.06 0.36 -0.75 4.32 4.00 1ag4A1 LYS 13 HB2 0.00 0.07 -0.24 -0.04 1.87 1.66 1ag4A1 LYS 13 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 1ag4A1 LYS 13 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1ag4A1 LYS 13 HG3 0.01 0.05 0.08 -0.04 1.46 1.57 1ag4A1 LYS 13 HD2 -0.00 -0.02 -0.22 -0.04 1.69 1.40 1ag4A1 LYS 13 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1ag4A1 LYS 13 HE2 0.00 0.08 0.02 -0.04 2.99 3.05 1ag4A1 LYS 13 HE3 -0.01 -0.13 0.02 -0.04 2.99 2.83 1ag4A1 GLY 14 H 0.02 0.07 -0.06 -0.55 8.43 7.91 1ag4A1 GLY 14 HA2 0.04 -0.10 -0.00 -0.51 4.01 3.44 1ag4A1 GLY 14 HA3 0.04 0.09 0.13 -0.51 4.01 3.75 1ag4A1 GLU 15 H -0.01 -0.08 -0.84 -0.55 8.60 7.12 1ag4A1 GLU 15 HA 0.06 0.24 0.99 -0.75 4.29 4.82 1ag4A1 GLU 15 HB2 -0.09 -0.14 0.04 -0.04 2.09 1.86 1ag4A1 GLU 15 HB3 -0.07 -0.10 -0.05 -0.04 1.99 1.72 1ag4A1 GLU 15 HG2 0.06 -0.09 0.00 -0.04 2.34 2.28 1ag4A1 GLU 15 HG3 0.02 0.55 -0.04 -0.04 2.34 2.82 1ag4A1 VAL 16 H 0.13 0.58 0.19 -0.55 8.24 8.60 1ag4A1 VAL 16 HA 0.02 0.24 0.93 -0.75 4.13 4.57 1ag4A1 VAL 16 HB 0.14 0.05 -0.04 -0.04 2.12 2.23 1ag4A1 VAL 16 HG13 0.15 -0.02 -0.32 -0.04 0.97 0.75 1ag4A1 VAL 16 HG23 0.09 -0.00 -0.43 -0.04 0.95 0.57 1ag4A1 PHE 17 H 0.18 0.61 0.24 -0.55 8.34 8.83 1ag4A1 PHE 17 HA 0.10 0.28 1.11 -0.75 4.62 5.35 1ag4A1 PHE 17 HB2 0.16 0.01 0.23 -0.04 3.15 3.50 1ag4A1 PHE 17 HB3 0.29 0.08 0.04 -0.04 3.06 3.43 1ag4A1 PHE 17 HD2 0.07 0.15 -0.32 -0.04 7.28 7.14 1ag4A1 PHE 17 HE2 0.02 0.09 -0.39 -0.04 7.38 7.05 1ag4A1 PHE 17 HZ 0.00 0.03 -0.21 -0.04 7.32 7.10 1ag4A1 LEU 18 H 0.23 0.40 0.22 -0.55 8.37 8.67 1ag4A1 LEU 18 HA 0.26 0.07 0.64 -0.75 4.35 4.57 1ag4A1 LEU 18 HB2 0.13 -0.02 0.05 -0.04 1.64 1.76 1ag4A1 LEU 18 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.59 1ag4A1 LEU 18 HG 0.10 -0.00 -0.16 -0.04 1.64 1.54 1ag4A1 LEU 18 HD13 0.12 0.01 -0.20 -0.04 0.93 0.83 1ag4A1 LEU 18 HD23 -0.14 0.00 -0.15 -0.04 0.89 0.56 1ag4A1 TYR 19 H 0.25 0.22 0.17 -0.55 8.29 8.38 1ag4A1 TYR 19 HA 0.21 0.21 0.86 -0.75 4.56 5.08 1ag4A1 TYR 19 HB2 0.33 0.10 0.02 -0.04 3.06 3.47 1ag4A1 TYR 19 HB3 0.26 -0.00 -0.05 -0.04 2.98 3.14 1ag4A1 TYR 19 HD2 0.21 0.03 -0.41 -0.04 7.15 6.94 1ag4A1 TYR 19 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.80 1ag4A1 LYS 20 H 0.15 0.48 -0.01 -0.55 8.42 8.48 1ag4A1 LYS 20 HA -0.16 -0.15 0.11 -0.75 4.32 3.37 1ag4A1 LYS 20 HB2 -0.09 0.03 0.03 -0.04 1.87 1.81 1ag4A1 LYS 20 HB3 -0.07 -0.10 0.03 -0.04 1.79 1.61 1ag4A1 LYS 20 HG2 -1.66 0.11 -0.23 -0.04 1.46 -0.36 1ag4A1 LYS 20 HG3 -0.50 -0.09 0.03 -0.04 1.46 0.86 1ag4A1 LYS 20 HD2 -0.12 -0.11 0.05 -0.04 1.69 1.46 1ag4A1 LYS 20 HD3 -0.59 0.09 0.01 -0.04 1.68 1.15 1ag4A1 LYS 20 HE2 -0.19 -0.00 -0.01 -0.04 2.99 2.74 1ag4A1 LYS 20 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.84 1ag4A1 HIS 21 H -0.11 -0.11 0.09 -0.55 8.41 7.74 1ag4A1 HIS 21 HA 0.01 -0.08 0.39 -0.75 4.63 4.19 1ag4A1 HIS 21 HB2 0.07 0.51 0.02 -0.04 3.26 3.82 1ag4A1 HIS 21 HB3 0.03 -0.11 0.17 -0.04 3.20 3.24 1ag4A1 HIS 21 HD2 0.06 0.29 0.10 -0.04 6.97 7.38 1ag4A1 HIS 21 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1ag4A1 VAL 22 H 0.09 0.05 0.15 -0.55 8.24 7.98 1ag4A1 VAL 22 HA -0.01 0.18 0.62 -0.75 4.13 4.16 1ag4A1 VAL 22 HB -0.07 -0.01 0.13 -0.04 2.12 2.13 1ag4A1 VAL 22 HG13 0.00 -0.03 0.13 -0.04 0.97 1.03 1ag4A1 VAL 22 HG23 -0.02 -0.00 -0.02 -0.04 0.95 0.86 1ag4A1 ASN 23 H -0.24 0.17 0.20 -0.55 8.53 8.11 1ag4A1 ASN 23 HA -0.69 -0.02 0.33 -0.75 4.76 3.62 1ag4A1 ASN 23 HB2 -0.14 0.05 0.14 -0.04 2.88 2.89 1ag4A1 ASN 23 HB3 -0.16 -0.06 0.03 -0.04 2.79 2.55 1ag4A1 ASN 23 HD21 -0.07 -0.05 -0.18 -0.04 7.03 6.69 1ag4A1 ASN 23 HD22 -0.03 0.00 -0.16 -0.04 7.74 7.51 1ag4A1 PHE 24 H -0.63 -0.02 -0.26 -0.55 8.34 6.87 1ag4A1 PHE 24 HA 0.10 0.06 0.17 -0.75 4.62 4.20 1ag4A1 PHE 24 HB2 -0.11 0.07 0.02 -0.04 3.15 3.09 1ag4A1 PHE 24 HB3 -0.57 0.03 0.08 -0.04 3.06 2.56 1ag4A1 PHE 24 HD2 -0.32 0.08 -0.15 -0.04 7.28 6.85 1ag4A1 PHE 24 HE2 -0.10 0.01 -0.20 -0.04 7.38 7.06 1ag4A1 PHE 24 HZ -0.08 -0.02 -0.07 -0.04 7.32 7.11 1ag4A1 GLN 25 H 0.16 0.35 -0.56 -0.55 8.47 7.88 1ag4A1 GLN 25 HA 0.17 0.12 0.89 -0.75 4.36 4.78 1ag4A1 GLN 25 HB2 0.07 0.02 0.01 -0.04 2.15 2.22 1ag4A1 GLN 25 HB3 0.13 0.01 0.11 -0.04 2.02 2.22 1ag4A1 GLN 25 HG2 0.13 -0.10 0.10 -0.04 2.40 2.48 1ag4A1 GLN 25 HG3 0.13 0.00 -0.06 -0.04 2.39 2.43 1ag4A1 GLN 25 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.86 1ag4A1 GLN 25 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 1ag4A1 GLY 26 H 0.25 0.35 -0.17 -0.55 8.43 8.32 1ag4A1 GLY 26 HA2 0.15 -0.05 0.25 -0.51 4.01 3.85 1ag4A1 GLY 26 HA3 0.08 0.07 0.43 -0.51 4.01 4.08 1ag4A1 ASP 27 H 0.10 0.05 0.12 -0.55 8.40 8.12 1ag4A1 ASP 27 HA -0.09 0.06 0.38 -0.75 4.63 4.23 1ag4A1 ASP 27 HB2 0.39 -0.05 0.10 -0.04 2.71 3.11 1ag4A1 ASP 27 HB3 -0.54 0.06 0.02 -0.04 2.70 2.20 1ag4A1 SER 28 H -0.44 0.11 0.24 -0.55 8.46 7.83 1ag4A1 SER 28 HA -0.47 0.28 1.05 -0.75 4.49 4.60 1ag4A1 SER 28 HB2 -1.49 0.15 0.11 -0.04 3.95 2.68 1ag4A1 SER 28 HB3 -0.76 0.04 0.02 -0.04 3.93 3.19 1ag4A1 TRP 29 H 0.06 0.51 0.15 -0.55 7.97 8.15 1ag4A1 TRP 29 HA -0.21 0.07 0.97 -0.75 4.62 4.69 1ag4A1 TRP 29 HB2 -0.13 -0.06 -0.02 -0.04 3.23 2.98 1ag4A1 TRP 29 HB3 -0.09 0.03 -0.14 -0.04 3.23 2.98 1ag4A1 TRP 29 HD1 -0.07 -0.03 -0.27 -0.04 7.22 6.81 1ag4A1 TRP 29 HE1 -0.06 0.14 -0.00 -0.04 10.20 10.24 1ag4A1 TRP 29 HE3 -0.20 -0.07 -0.52 -0.04 7.59 6.76 1ag4A1 TRP 29 HZ2 -0.07 0.05 0.10 -0.04 7.44 7.48 1ag4A1 TRP 29 HZ3 -0.15 -0.08 -0.22 -0.04 7.13 6.64 1ag4A1 TRP 29 HH2 -0.09 -0.08 -0.07 -0.04 7.19 6.91 1ag4A1 LYS 30 H -0.07 0.61 0.16 -0.55 8.42 8.56 1ag4A1 LYS 30 HA 0.07 0.16 1.02 -0.75 4.32 4.83 1ag4A1 LYS 30 HB2 -0.61 -0.12 -0.11 -0.04 1.87 0.99 1ag4A1 LYS 30 HB3 -0.16 0.26 0.06 -0.04 1.79 1.91 1ag4A1 LYS 30 HG2 0.40 -0.02 -0.17 -0.04 1.46 1.63 1ag4A1 LYS 30 HG3 0.16 -0.05 -0.07 -0.04 1.46 1.46 1ag4A1 LYS 30 HD2 0.01 0.10 0.01 -0.04 1.69 1.77 1ag4A1 LYS 30 HD3 0.11 -0.17 -0.53 -0.04 1.68 1.06 1ag4A1 LYS 30 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.94 1ag4A1 LYS 30 HE3 0.14 -0.02 -0.08 -0.04 2.99 2.99 1ag4A1 VAL 31 H 0.26 0.64 0.24 -0.55 8.24 8.83 1ag4A1 VAL 31 HA 0.11 0.14 0.98 -0.75 4.13 4.60 1ag4A1 VAL 31 HB 0.13 0.01 0.04 -0.04 2.12 2.25 1ag4A1 VAL 31 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.82 1ag4A1 VAL 31 HG23 0.13 0.00 -0.38 -0.04 0.95 0.67 1ag4A1 THR 32 H 0.09 0.20 0.06 -0.55 8.28 8.08 1ag4A1 THR 32 HA 0.08 0.32 1.09 -0.75 4.39 5.13 1ag4A1 THR 32 HB 0.06 0.15 0.17 -0.04 4.32 4.66 1ag4A1 THR 32 HG23 0.12 -0.02 -0.18 -0.04 1.22 1.10 1ag4A1 GLY 33 H 0.07 0.03 -0.44 -0.55 8.43 7.54 1ag4A1 GLY 33 HA2 0.05 0.21 0.68 -0.51 4.01 4.44 1ag4A1 GLY 33 HA3 0.04 -0.03 0.39 -0.51 4.01 3.90 1ag4A1 ASN 34 H 0.03 0.24 0.17 -0.55 8.53 8.43 1ag4A1 ASN 34 HA 0.08 0.17 0.96 -0.75 4.76 5.22 1ag4A1 ASN 34 HB2 0.08 0.01 0.05 -0.04 2.88 2.97 1ag4A1 ASN 34 HB3 0.12 -0.01 0.03 -0.04 2.79 2.89 1ag4A1 ASN 34 HD21 0.05 0.05 -0.07 -0.04 7.03 7.01 1ag4A1 ASN 34 HD22 0.07 0.00 -0.04 -0.04 7.74 7.73 1ag4A1 VAL 35 H 0.07 0.55 0.15 -0.55 8.24 8.45 1ag4A1 VAL 35 HA -0.28 0.18 0.73 -0.75 4.13 4.01 1ag4A1 VAL 35 HB 0.06 -0.02 0.03 -0.04 2.12 2.15 1ag4A1 VAL 35 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 1ag4A1 VAL 35 HG23 -0.00 -0.01 -0.28 -0.04 0.95 0.61 1ag4A1 TYR 36 H -1.10 0.23 0.06 -0.55 8.29 6.93 1ag4A1 TYR 36 HA 0.01 0.07 0.97 -0.75 4.56 4.86 1ag4A1 TYR 36 HB2 -0.06 -0.09 0.04 -0.04 3.06 2.90 1ag4A1 TYR 36 HB3 -0.06 0.04 0.01 -0.04 2.98 2.93 1ag4A1 TYR 36 HD2 -0.06 -0.01 -0.14 -0.04 7.15 6.90 1ag4A1 TYR 36 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1ag4A1 ASP 37 H -0.07 0.18 0.12 -0.55 8.40 8.09 1ag4A1 ASP 37 HA -0.43 0.00 0.42 -0.75 4.63 3.87 1ag4A1 ASP 37 HB2 0.09 0.03 -0.36 -0.04 2.71 2.44 1ag4A1 ASP 37 HB3 -0.07 -0.04 0.16 -0.04 2.70 2.70 1ag4A1 PHE 38 H -1.49 0.19 -0.06 -0.55 8.34 6.43 1ag4A1 PHE 38 HA -0.08 0.29 0.64 -0.75 4.62 4.72 1ag4A1 PHE 38 HB2 -0.15 -0.07 -0.06 -0.04 3.15 2.83 1ag4A1 PHE 38 HB3 -0.10 0.10 -0.19 -0.04 3.06 2.82 1ag4A1 PHE 38 HD2 -0.06 -0.02 -0.22 -0.04 7.28 6.93 1ag4A1 PHE 38 HE2 -0.01 -0.15 -0.31 -0.04 7.38 6.87 1ag4A1 PHE 38 HZ 0.00 -0.02 -0.68 -0.04 7.32 6.58 1ag4A1 ARG 39 H -0.09 0.26 -0.44 -0.55 8.46 7.64 1ag4A1 ARG 39 HA 0.05 0.05 0.63 -0.75 4.34 4.31 1ag4A1 ARG 39 HB2 -0.02 0.05 0.03 -0.04 1.90 1.92 1ag4A1 ARG 39 HB3 -0.07 0.00 0.04 -0.04 1.80 1.73 1ag4A1 ARG 39 HG2 -0.06 0.01 0.03 -0.04 1.67 1.61 1ag4A1 ARG 39 HG3 -0.02 0.07 -0.07 -0.04 1.67 1.60 1ag4A1 ARG 39 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.15 1ag4A1 ARG 39 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 1ag4A1 SER 40 H -0.01 0.18 -0.10 -0.55 8.46 7.98 1ag4A1 SER 40 HA 0.00 0.16 0.88 -0.75 4.49 4.78 1ag4A1 SER 40 HB2 -0.01 0.09 0.24 -0.04 3.95 4.23 1ag4A1 SER 40 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 1ag4A1 VAL 41 H 0.01 0.16 -0.47 -0.55 8.24 7.38 1ag4A1 VAL 41 HA 0.01 0.28 0.76 -0.75 4.13 4.43 1ag4A1 VAL 41 HB -0.04 -0.08 -0.23 -0.04 2.12 1.73 1ag4A1 VAL 41 HG13 0.02 0.03 -0.02 -0.04 0.97 0.97 1ag4A1 VAL 41 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.72 1ag4A1 SER 42 H 0.02 -0.01 -0.27 -0.55 8.46 7.65 1ag4A1 SER 42 HA 0.04 -0.04 0.31 -0.75 4.49 4.05 1ag4A1 SER 42 HB2 0.09 0.11 0.34 -0.04 3.95 4.45 1ag4A1 SER 42 HB3 0.05 -0.04 0.05 -0.04 3.93 3.95 1ag4A1 GLY 43 H 0.02 0.01 0.04 -0.55 8.43 7.95 1ag4A1 GLY 43 HA2 0.05 -0.02 0.33 -0.51 4.01 3.86 1ag4A1 GLY 43 HA3 0.24 0.18 0.59 -0.51 4.01 4.51 1ag4A1 LEU 44 H -0.16 0.04 0.04 -0.55 8.37 7.75 1ag4A1 LEU 44 HA -0.96 0.09 0.33 -0.75 4.35 3.05 1ag4A1 LEU 44 HB2 -0.71 0.39 -0.23 -0.04 1.64 1.05 1ag4A1 LEU 44 HB3 -0.26 -0.15 -0.29 -0.04 1.64 0.91 1ag4A1 LEU 44 HG -0.53 -0.06 -0.28 -0.04 1.64 0.73 1ag4A1 LEU 44 HD13 -1.26 0.05 0.01 -0.04 0.93 -0.31 1ag4A1 LEU 44 HD23 -0.39 -0.00 -0.14 -0.04 0.89 0.31 1ag4A1 ASN 45 H -0.08 -0.05 0.08 -0.55 8.53 7.93 1ag4A1 ASN 45 HA 0.29 0.11 0.40 -0.75 4.76 4.80 1ag4A1 ASN 45 HB2 0.07 -0.06 0.17 -0.04 2.88 3.02 1ag4A1 ASN 45 HB3 0.05 0.11 0.43 -0.04 2.79 3.34 1ag4A1 ASN 45 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 1ag4A1 ASN 45 HD22 0.01 -0.02 0.04 -0.04 7.74 7.72 1ag4A1 ASP 46 H 0.21 0.10 0.09 -0.55 8.40 8.26 1ag4A1 ASP 46 HA 0.06 0.06 0.36 -0.75 4.63 4.35 1ag4A1 ASP 46 HB2 0.01 0.01 -0.45 -0.04 2.71 2.24 1ag4A1 ASP 46 HB3 -0.01 0.01 0.16 -0.04 2.70 2.82 1ag4A1 VAL 47 H -0.17 0.51 -0.80 -0.55 8.24 7.23 1ag4A1 VAL 47 HA -0.15 -0.01 0.56 -0.75 4.13 3.78 1ag4A1 VAL 47 HB -0.32 -0.08 0.07 -0.04 2.12 1.74 1ag4A1 VAL 47 HG13 -0.13 0.01 -0.02 -0.04 0.97 0.78 1ag4A1 VAL 47 HG23 -0.49 0.04 -0.04 -0.04 0.95 0.42 1ag4A1 VAL 48 H -0.11 0.31 0.19 -0.55 8.24 8.08 1ag4A1 VAL 48 HA -0.20 0.13 0.42 -0.75 4.13 3.73 1ag4A1 VAL 48 HB -0.24 -0.20 0.03 -0.04 2.12 1.67 1ag4A1 VAL 48 HG13 -0.47 0.04 -0.12 -0.04 0.97 0.37 1ag4A1 VAL 48 HG23 -0.79 0.09 -0.61 -0.04 0.95 -0.40 1ag4A1 SER 49 H -0.00 0.40 -0.05 -0.55 8.46 8.27 1ag4A1 SER 49 HA 0.02 0.03 0.82 -0.75 4.49 4.60 1ag4A1 SER 49 HB2 0.07 -0.02 -0.28 -0.04 3.95 3.67 1ag4A1 SER 49 HB3 0.04 0.11 -0.33 -0.04 3.93 3.70 1ag4A1 SER 50 H 0.09 0.72 0.16 -0.55 8.46 8.89 1ag4A1 SER 50 HA 0.02 0.40 0.93 -0.75 4.49 5.09 1ag4A1 SER 50 HB2 -0.24 -0.04 0.03 -0.04 3.95 3.65 1ag4A1 SER 50 HB3 -0.15 -0.21 0.26 -0.04 3.93 3.80 1ag4A1 VAL 51 H 0.14 0.38 0.05 -0.55 8.24 8.26 1ag4A1 VAL 51 HA 0.33 0.32 0.89 -0.75 4.13 4.91 1ag4A1 VAL 51 HB 0.13 -0.06 -0.16 -0.04 2.12 2.00 1ag4A1 VAL 51 HG13 0.17 0.04 -0.31 -0.04 0.97 0.83 1ag4A1 VAL 51 HG23 0.10 0.04 -0.46 -0.04 0.95 0.58 1ag4A1 LYS 52 H 0.24 0.50 0.15 -0.55 8.42 8.76 1ag4A1 LYS 52 HA 0.11 0.23 1.05 -0.75 4.32 4.96 1ag4A1 LYS 52 HB2 0.06 -0.03 0.18 -0.04 1.87 2.04 1ag4A1 LYS 52 HB3 -0.02 0.07 0.10 -0.04 1.79 1.89 1ag4A1 LYS 52 HG2 0.25 0.02 -0.20 -0.04 1.46 1.48 1ag4A1 LYS 52 HG3 0.05 0.00 -0.37 -0.04 1.46 1.10 1ag4A1 LYS 52 HD2 -2.01 -0.03 -0.09 -0.04 1.69 -0.48 1ag4A1 LYS 52 HD3 -0.46 0.04 -0.02 -0.04 1.68 1.20 1ag4A1 LYS 52 HE2 -0.03 0.06 0.03 -0.04 2.99 3.01 1ag4A1 LYS 52 HE3 -0.12 -0.05 -0.02 -0.04 2.99 2.75 1ag4A1 VAL 53 H 0.05 0.36 0.20 -0.55 8.24 8.30 1ag4A1 VAL 53 HA 0.01 0.10 0.76 -0.75 4.13 4.25 1ag4A1 VAL 53 HB 0.02 -0.01 -0.08 -0.04 2.12 2.01 1ag4A1 VAL 53 HG13 0.02 0.05 -0.13 -0.04 0.97 0.87 1ag4A1 VAL 53 HG23 0.07 -0.02 -0.15 -0.04 0.95 0.81 1ag4A1 GLY 54 H -0.05 0.32 0.12 -0.55 8.43 8.27 1ag4A1 GLY 54 HA2 -0.09 0.12 0.60 -0.51 4.01 4.13 1ag4A1 GLY 54 HA3 -0.09 0.02 0.24 -0.51 4.01 3.66 1ag4A1 PRO 55 HA -0.02 -0.13 0.57 -0.51 4.44 4.35 1ag4A1 PRO 55 HB2 -0.01 0.02 0.11 -0.04 2.28 2.36 1ag4A1 PRO 55 HB3 -0.02 0.05 0.18 -0.04 2.02 2.18 1ag4A1 PRO 55 HG2 -0.03 0.02 0.04 -0.04 2.03 2.02 1ag4A1 PRO 55 HG3 -0.03 0.08 0.09 -0.04 2.03 2.13 1ag4A1 PRO 55 HD2 -0.06 0.10 0.31 -0.04 3.68 3.99 1ag4A1 PRO 55 HD3 -0.06 0.23 0.27 -0.04 3.65 4.05 1ag4A1 ASN 56 H -0.01 0.13 0.24 -0.55 8.53 8.34 1ag4A1 ASN 56 HA 0.02 0.02 0.42 -0.75 4.76 4.47 1ag4A1 ASN 56 HB2 0.01 -0.04 -0.19 -0.04 2.88 2.62 1ag4A1 ASN 56 HB3 0.02 0.03 0.19 -0.04 2.79 2.99 1ag4A1 ASN 56 HD21 0.01 -0.02 0.07 -0.04 7.03 7.05 1ag4A1 ASN 56 HD22 0.03 0.03 0.06 -0.04 7.74 7.82 1ag4A1 THR 57 H 0.01 0.02 -0.71 -0.55 8.28 7.04 1ag4A1 THR 57 HA 0.04 0.05 0.87 -0.75 4.39 4.60 1ag4A1 THR 57 HB 0.00 0.40 -0.31 -0.04 4.32 4.37 1ag4A1 THR 57 HG23 0.03 -0.00 -0.20 -0.04 1.22 1.00 1ag4A1 LYS 58 H 0.03 0.21 -0.01 -0.55 8.42 8.09 1ag4A1 LYS 58 HA -0.01 0.40 0.89 -0.75 4.32 4.84 1ag4A1 LYS 58 HB2 0.06 -0.12 -0.22 -0.04 1.87 1.55 1ag4A1 LYS 58 HB3 -0.13 -0.01 0.06 -0.04 1.79 1.67 1ag4A1 LYS 58 HG2 -0.01 0.03 -0.44 -0.04 1.46 0.99 1ag4A1 LYS 58 HG3 0.03 -0.12 -0.07 -0.04 1.46 1.25 1ag4A1 LYS 58 HD2 0.15 0.06 -0.14 -0.04 1.69 1.71 1ag4A1 LYS 58 HD3 0.12 -0.03 -0.18 -0.04 1.68 1.55 1ag4A1 LYS 58 HE2 0.05 -0.03 -0.11 -0.04 2.99 2.86 1ag4A1 LYS 58 HE3 0.06 -0.05 -0.07 -0.04 2.99 2.90 1ag4A1 ALA 59 H 0.03 0.60 0.14 -0.55 8.40 8.63 1ag4A1 ALA 59 HA 0.23 0.21 0.88 -0.75 4.34 4.90 1ag4A1 ALA 59 HB3 0.11 -0.01 -0.03 -0.04 1.41 1.44 1ag4A1 PHE 60 H 0.65 0.51 0.25 -0.55 8.34 9.20 1ag4A1 PHE 60 HA 0.03 0.30 1.17 -0.75 4.62 5.36 1ag4A1 PHE 60 HB2 0.31 -0.08 0.10 -0.04 3.15 3.44 1ag4A1 PHE 60 HB3 -0.04 0.07 -0.05 -0.04 3.06 3.00 1ag4A1 PHE 60 HD2 0.11 -0.00 -0.33 -0.04 7.28 7.02 1ag4A1 PHE 60 HE2 0.09 0.01 -0.29 -0.04 7.38 7.14 1ag4A1 PHE 60 HZ 0.08 -0.01 -0.13 -0.04 7.32 7.22 1ag4A1 ILE 61 H -0.01 0.27 0.18 -0.55 8.25 8.14 1ag4A1 ILE 61 HA 0.30 0.17 0.96 -0.75 4.18 4.86 1ag4A1 ILE 61 HB 0.14 0.03 -0.02 -0.04 1.89 1.99 1ag4A1 ILE 61 HG12 0.01 0.03 0.05 -0.04 1.49 1.53 1ag4A1 ILE 61 HG13 -0.00 -0.02 -0.14 -0.04 1.21 1.01 1ag4A1 ILE 61 HG23 0.12 -0.01 -0.16 -0.04 0.93 0.84 1ag4A1 ILE 61 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 1ag4A1 PHE 62 H 0.47 0.47 0.19 -0.55 8.34 8.92 1ag4A1 PHE 62 HA 0.12 0.20 1.21 -0.75 4.62 5.39 1ag4A1 PHE 62 HB2 0.11 -0.17 0.12 -0.04 3.15 3.17 1ag4A1 PHE 62 HB3 0.11 0.21 -0.05 -0.04 3.06 3.29 1ag4A1 PHE 62 HD2 0.15 0.02 -0.23 -0.04 7.28 7.19 1ag4A1 PHE 62 HE2 0.02 0.04 -0.14 -0.04 7.38 7.27 1ag4A1 PHE 62 HZ -0.03 -0.02 -0.14 -0.04 7.32 7.09 1ag4A1 LYS 63 H 0.05 0.10 -0.00 -0.55 8.42 8.02 1ag4A1 LYS 63 HA 0.09 -0.05 0.29 -0.75 4.32 3.90 1ag4A1 LYS 63 HB2 0.02 -0.00 0.06 -0.04 1.87 1.92 1ag4A1 LYS 63 HB3 0.02 -0.10 0.11 -0.04 1.79 1.78 1ag4A1 LYS 63 HG2 0.04 -0.08 -0.26 -0.04 1.46 1.12 1ag4A1 LYS 63 HG3 0.04 0.01 0.06 -0.04 1.46 1.53 1ag4A1 LYS 63 HD2 0.02 0.48 0.17 -0.04 1.69 2.32 1ag4A1 LYS 63 HD3 -0.00 -0.09 0.03 -0.04 1.68 1.57 1ag4A1 LYS 63 HE2 0.01 -0.09 -0.06 -0.04 2.99 2.81 1ag4A1 LYS 63 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1ag4A1 ASP 64 H 0.08 0.14 0.20 -0.55 8.40 8.26 1ag4A1 ASP 64 HA 0.04 -0.03 0.47 -0.75 4.63 4.35 1ag4A1 ASP 64 HB2 0.06 -0.09 -0.44 -0.04 2.71 2.21 1ag4A1 ASP 64 HB3 0.06 0.37 0.08 -0.04 2.70 3.17 1ag4A1 ASP 65 H 0.02 0.02 0.17 -0.55 8.40 8.07 1ag4A1 ASP 65 HA -0.02 -0.09 0.38 -0.75 4.63 4.14 1ag4A1 ASP 65 HB2 0.06 -0.00 0.14 -0.04 2.71 2.87 1ag4A1 ASP 65 HB3 0.02 -0.07 0.10 -0.04 2.70 2.71 1ag4A1 ARG 66 H 0.05 -0.05 0.15 -0.55 8.46 8.05 1ag4A1 ARG 66 HA 0.05 0.21 0.30 -0.75 4.34 4.15 1ag4A1 ARG 66 HB2 0.06 -0.11 0.12 -0.04 1.90 1.92 1ag4A1 ARG 66 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.66 1ag4A1 ARG 66 HG2 -0.43 0.10 0.06 -0.04 1.67 1.36 1ag4A1 ARG 66 HG3 -0.37 -0.04 -0.06 -0.04 1.67 1.16 1ag4A1 ARG 66 HD2 -0.28 -0.03 -0.10 -0.04 3.22 2.77 1ag4A1 ARG 66 HD3 -0.22 -0.01 -0.22 -0.04 3.22 2.72 1ag4A1 PHE 67 H 0.16 -0.16 -0.72 -0.55 8.34 7.06 1ag4A1 PHE 67 HA -0.09 0.07 0.42 -0.75 4.62 4.27 1ag4A1 PHE 67 HB2 -0.07 -0.11 0.02 -0.04 3.15 2.95 1ag4A1 PHE 67 HB3 -0.04 0.02 -0.10 -0.04 3.06 2.90 1ag4A1 PHE 67 HD2 -0.10 -0.01 -0.09 -0.04 7.28 7.04 1ag4A1 PHE 67 HE2 -0.09 -0.00 -0.03 -0.04 7.38 7.22 1ag4A1 PHE 67 HZ -0.06 -0.00 -0.02 -0.04 7.32 7.19 1ag4A1 ASN 68 H 0.13 0.23 -0.15 -0.55 8.53 8.19 1ag4A1 ASN 68 HA 0.03 0.17 0.68 -0.75 4.76 4.88 1ag4A1 ASN 68 HB2 0.08 -0.12 -0.09 -0.04 2.88 2.71 1ag4A1 ASN 68 HB3 0.05 -0.01 -0.00 -0.04 2.79 2.78 1ag4A1 ASN 68 HD21 0.06 -0.06 -0.09 -0.04 7.03 6.90 1ag4A1 ASN 68 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.65 1ag4A1 GLY 69 H 0.05 0.10 0.08 -0.55 8.43 8.11 1ag4A1 GLY 69 HA2 0.04 -0.11 0.27 -0.51 4.01 3.71 1ag4A1 GLY 69 HA3 0.08 0.55 0.94 -0.51 4.01 5.06 1ag4A1 ASN 70 H 0.09 0.65 0.14 -0.55 8.53 8.86 1ag4A1 ASN 70 HA 0.00 0.12 0.68 -0.75 4.76 4.81 1ag4A1 ASN 70 HB2 -0.05 0.01 -0.22 -0.04 2.88 2.58 1ag4A1 ASN 70 HB3 -0.08 -0.06 -0.03 -0.04 2.79 2.58 1ag4A1 ASN 70 HD21 -0.12 0.07 0.10 -0.04 7.03 7.04 1ag4A1 ASN 70 HD22 -0.28 -0.02 0.08 -0.04 7.74 7.48 1ag4A1 PHE 71 H -0.54 0.18 0.17 -0.55 8.34 7.60 1ag4A1 PHE 71 HA -0.64 0.27 1.04 -0.75 4.62 4.53 1ag4A1 PHE 71 HB2 -1.32 0.01 -0.08 -0.04 3.15 1.73 1ag4A1 PHE 71 HB3 -0.02 0.04 -0.20 -0.04 3.06 2.84 1ag4A1 PHE 71 HD2 -0.10 0.02 -0.36 -0.04 7.28 6.80 1ag4A1 PHE 71 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 1ag4A1 PHE 71 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1ag4A1 ILE 72 H -0.41 0.52 0.22 -0.55 8.25 8.03 1ag4A1 ILE 72 HA -0.09 0.10 0.79 -0.75 4.18 4.23 1ag4A1 ILE 72 HB -0.08 0.02 0.04 -0.04 1.89 1.84 1ag4A1 ILE 72 HG12 -0.12 0.24 0.07 -0.04 1.49 1.65 1ag4A1 ILE 72 HG13 -0.07 -0.17 0.01 -0.04 1.21 0.94 1ag4A1 ILE 72 HG23 -0.17 -0.03 -0.31 -0.04 0.93 0.38 1ag4A1 ILE 72 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.71 1ag4A1 ARG 73 H -0.00 0.15 0.16 -0.55 8.46 8.22 1ag4A1 ARG 73 HA -0.10 0.18 0.85 -0.75 4.34 4.51 1ag4A1 ARG 73 HB2 0.05 -0.00 -0.12 -0.04 1.90 1.79 1ag4A1 ARG 73 HB3 0.04 0.03 -0.07 -0.04 1.80 1.76 1ag4A1 ARG 73 HG2 0.09 -0.02 0.06 -0.04 1.67 1.76 1ag4A1 ARG 73 HG3 0.03 -0.00 0.13 -0.04 1.67 1.78 1ag4A1 ARG 73 HD2 0.06 -0.02 -0.05 -0.04 3.22 3.17 1ag4A1 ARG 73 HD3 0.10 0.03 -0.05 -0.04 3.22 3.25 1ag4A1 LEU 74 H 0.01 0.34 -0.04 -0.55 8.37 8.13 1ag4A1 LEU 74 HA -0.00 0.09 0.93 -0.75 4.35 4.62 1ag4A1 LEU 74 HB2 0.04 0.23 0.24 -0.04 1.64 2.10 1ag4A1 LEU 74 HB3 0.02 0.09 0.07 -0.04 1.64 1.78 1ag4A1 LEU 74 HG 0.00 0.08 -0.42 -0.04 1.64 1.26 1ag4A1 LEU 74 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 1ag4A1 LEU 74 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1ag4A1 GLU 75 H -0.01 0.06 0.05 -0.55 8.60 8.15 1ag4A1 GLU 75 HA -0.01 0.07 0.62 -0.75 4.29 4.22 1ag4A1 GLU 75 HB2 -0.09 -0.08 0.13 -0.04 2.09 2.01 1ag4A1 GLU 75 HB3 -0.05 -0.03 0.08 -0.04 1.99 1.96 1ag4A1 GLU 75 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 1ag4A1 GLU 75 HG3 -0.05 0.05 -0.32 -0.04 2.34 1.98 1ag4A1 GLU 76 H -0.03 0.01 0.25 -0.55 8.60 8.29 1ag4A1 GLU 76 HA -0.02 -0.35 0.48 -0.75 4.29 3.65 1ag4A1 GLU 76 HB2 -0.02 -0.18 0.21 -0.04 2.09 2.06 1ag4A1 GLU 76 HB3 -0.04 -0.08 0.00 -0.04 1.99 1.82 1ag4A1 GLU 76 HG2 -0.03 -0.07 -0.45 -0.04 2.34 1.75 1ag4A1 GLU 76 HG3 -0.01 0.52 -0.12 -0.04 2.34 2.68 1ag4A1 SER 77 H -0.02 -0.20 0.12 -0.55 8.46 7.82 1ag4A1 SER 77 HA -0.01 0.24 -0.23 -0.75 4.49 3.73 1ag4A1 SER 77 HB2 -0.02 0.24 0.19 -0.04 3.95 4.33 1ag4A1 SER 77 HB3 -0.03 -0.19 -0.20 -0.04 3.93 3.47 1ag4A1 SER 78 H 0.01 0.44 0.29 -0.55 8.46 8.65 1ag4A1 SER 78 HA 0.02 0.03 0.38 -0.75 4.49 4.17 1ag4A1 SER 78 HB2 0.03 -0.11 0.05 -0.04 3.95 3.88 1ag4A1 SER 78 HB3 0.02 0.45 -0.02 -0.04 3.93 4.34 1ag4A1 GLN 79 H 0.04 0.20 0.08 -0.55 8.47 8.24 1ag4A1 GLN 79 HA 0.13 0.31 1.06 -0.75 4.36 5.10 1ag4A1 GLN 79 HB2 0.07 -0.00 -0.05 -0.04 2.15 2.13 1ag4A1 GLN 79 HB3 0.07 -0.06 0.26 -0.04 2.02 2.24 1ag4A1 GLN 79 HG2 0.37 0.09 0.06 -0.04 2.40 2.88 1ag4A1 GLN 79 HG3 0.22 0.05 0.02 -0.04 2.39 2.64 1ag4A1 GLN 79 HE21 0.10 -0.01 0.01 -0.04 6.97 7.03 1ag4A1 GLN 79 HE22 0.13 0.03 0.01 -0.04 7.69 7.81 1ag4A1 VAL 80 H 0.10 0.54 0.09 -0.55 8.24 8.42 1ag4A1 VAL 80 HA 0.02 0.14 0.80 -0.75 4.13 4.33 1ag4A1 VAL 80 HB 0.07 -0.02 0.14 -0.04 2.12 2.28 1ag4A1 VAL 80 HG13 0.03 0.01 -0.10 -0.04 0.97 0.88 1ag4A1 VAL 80 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 1ag4A1 THR 81 H -0.04 0.41 -0.08 -0.55 8.28 8.02 1ag4A1 THR 81 HA -0.24 -0.03 0.48 -0.75 4.39 3.85 1ag4A1 THR 81 HB -0.36 0.08 0.14 -0.04 4.32 4.13 1ag4A1 THR 81 HG23 -0.08 0.00 0.13 -0.04 1.22 1.23 1ag4A1 ASP 82 H -0.04 0.14 -0.16 -0.55 8.40 7.80 1ag4A1 ASP 82 HA -0.02 0.15 0.91 -0.75 4.63 4.92 1ag4A1 ASP 82 HB2 -0.03 0.02 0.04 -0.04 2.71 2.70 1ag4A1 ASP 82 HB3 -0.01 -0.10 -0.02 -0.04 2.70 2.53 1ag4A1 LEU 83 H 0.01 0.12 0.12 -0.55 8.37 8.07 1ag4A1 LEU 83 HA 0.01 0.22 0.81 -0.75 4.35 4.64 1ag4A1 LEU 83 HB2 0.03 0.00 -0.02 -0.04 1.64 1.61 1ag4A1 LEU 83 HB3 0.04 0.01 0.02 -0.04 1.64 1.67 1ag4A1 LEU 83 HG 0.03 0.08 -0.53 -0.04 1.64 1.18 1ag4A1 LEU 83 HD13 0.04 0.03 -0.19 -0.04 0.93 0.78 1ag4A1 LEU 83 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.83 1ag4A1 THR 84 H 0.01 0.10 -0.04 -0.55 8.28 7.79 1ag4A1 THR 84 HA 0.01 -0.01 0.39 -0.75 4.39 4.02 1ag4A1 THR 84 HB 0.00 0.12 0.01 -0.04 4.32 4.42 1ag4A1 THR 84 HG23 0.01 0.02 0.14 -0.04 1.22 1.35 1ag4A1 THR 85 H 0.00 0.06 -0.22 -0.55 8.28 7.57 1ag4A1 THR 85 HA 0.00 0.10 0.33 -0.75 4.39 4.07 1ag4A1 THR 85 HB -0.01 0.06 0.02 -0.04 4.32 4.36 1ag4A1 THR 85 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.16 1ag4A1 ARG 86 H 0.01 -0.05 -0.62 -0.55 8.46 7.24 1ag4A1 ARG 86 HA 0.00 0.05 0.40 -0.75 4.34 4.05 1ag4A1 ARG 86 HB2 0.02 -0.08 0.01 -0.04 1.90 1.80 1ag4A1 ARG 86 HB3 0.03 0.13 0.01 -0.04 1.80 1.93 1ag4A1 ARG 86 HG2 0.05 -0.04 -0.15 -0.04 1.67 1.49 1ag4A1 ARG 86 HG3 0.03 0.05 -0.14 -0.04 1.67 1.57 1ag4A1 ARG 86 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.07 1ag4A1 ARG 86 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.09 1ag4A1 ASN 87 H 0.02 0.31 -0.28 -0.55 8.53 8.03 1ag4A1 ASN 87 HA 0.02 -0.01 0.28 -0.75 4.76 4.30 1ag4A1 ASN 87 HB2 0.03 0.19 0.28 -0.04 2.88 3.34 1ag4A1 ASN 87 HB3 0.05 -0.07 -0.15 -0.04 2.79 2.58 1ag4A1 ASN 87 HD21 0.05 -0.10 0.16 -0.04 7.03 7.10 1ag4A1 ASN 87 HD22 0.04 -0.07 0.12 -0.04 7.74 7.79 1ag4A1 LEU 88 H 0.02 0.37 0.18 -0.55 8.37 8.39 1ag4A1 LEU 88 HA 0.02 -0.19 0.49 -0.75 4.35 3.92 1ag4A1 LEU 88 HB2 0.02 -0.08 -0.34 -0.04 1.64 1.20 1ag4A1 LEU 88 HB3 0.03 0.26 0.20 -0.04 1.64 2.09 1ag4A1 LEU 88 HG 0.02 -0.12 0.12 -0.04 1.64 1.61 1ag4A1 LEU 88 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1ag4A1 LEU 88 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1ag4A1 ASN 89 H 0.02 -0.10 0.10 -0.55 8.53 8.01 1ag4A1 ASN 89 HA 0.03 -0.08 0.15 -0.75 4.76 4.11 1ag4A1 ASN 89 HB2 0.03 0.00 0.07 -0.04 2.88 2.94 1ag4A1 ASN 89 HB3 0.02 -0.21 0.15 -0.04 2.79 2.71 1ag4A1 ASN 89 HD21 0.03 0.18 -0.22 -0.04 7.03 6.98 1ag4A1 ASN 89 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 1ag4A1 ASP 90 H 0.02 0.01 0.20 -0.55 8.40 8.09 1ag4A1 ASP 90 HA -0.01 -0.31 0.50 -0.75 4.63 4.05 1ag4A1 ASP 90 HB2 0.04 0.16 -0.31 -0.04 2.71 2.56 1ag4A1 ASP 90 HB3 0.03 0.09 0.13 -0.04 2.70 2.91 1ag4A1 ALA 91 H -0.03 0.01 0.07 -0.55 8.40 7.90 1ag4A1 ALA 91 HA 0.40 -0.22 0.26 -0.75 4.34 4.03 1ag4A1 ALA 91 HB3 0.11 0.02 0.02 -0.04 1.41 1.51 1ag4A1 ILE 92 H 0.09 -0.03 -0.18 -0.55 8.25 7.58 1ag4A1 ILE 92 HA 0.14 0.18 0.16 -0.75 4.18 3.91 1ag4A1 ILE 92 HB 0.08 0.05 -0.10 -0.04 1.89 1.88 1ag4A1 ILE 92 HG12 0.26 -0.15 -0.19 -0.04 1.49 1.37 1ag4A1 ILE 92 HG13 0.18 0.10 -0.34 -0.04 1.21 1.11 1ag4A1 ILE 92 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.73 1ag4A1 ILE 92 HD13 0.11 0.00 -0.19 -0.04 0.88 0.76 1ag4A1 SER 93 H 0.64 0.03 -0.25 -0.55 8.46 8.33 1ag4A1 SER 93 HA -0.14 -0.04 0.23 -0.75 4.49 3.79 1ag4A1 SER 93 HB2 0.15 -0.15 -0.40 -0.04 3.95 3.51 1ag4A1 SER 93 HB3 0.12 0.47 -0.03 -0.04 3.93 4.45 1ag4A1 SER 94 H 0.24 0.39 0.08 -0.55 8.46 8.62 1ag4A1 SER 94 HA 0.23 0.23 0.93 -0.75 4.49 5.13 1ag4A1 SER 94 HB2 0.20 0.11 0.07 -0.04 3.95 4.28 1ag4A1 SER 94 HB3 0.17 0.02 0.10 -0.04 3.93 4.17 1ag4A1 ILE 95 H 0.21 0.62 0.22 -0.55 8.25 8.74 1ag4A1 ILE 95 HA 0.28 0.18 0.91 -0.75 4.18 4.79 1ag4A1 ILE 95 HB 0.17 0.05 -0.19 -0.04 1.89 1.87 1ag4A1 ILE 95 HG12 0.16 -0.06 -0.19 -0.04 1.49 1.36 1ag4A1 ILE 95 HG13 0.16 0.10 0.16 -0.04 1.21 1.59 1ag4A1 ILE 95 HG23 0.16 0.03 -0.24 -0.04 0.93 0.84 1ag4A1 ILE 95 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 1ag4A1 ILE 96 H 0.32 0.49 0.17 -0.55 8.25 8.68 1ag4A1 ILE 96 HA 0.15 0.13 1.05 -0.75 4.18 4.76 1ag4A1 ILE 96 HB 0.39 0.09 0.14 -0.04 1.89 2.46 1ag4A1 ILE 96 HG12 0.10 -0.04 -0.07 -0.04 1.49 1.44 1ag4A1 ILE 96 HG13 0.14 -0.06 -0.32 -0.04 1.21 0.93 1ag4A1 ILE 96 HG23 0.07 0.00 -0.09 -0.04 0.93 0.87 1ag4A1 ILE 96 HD13 -0.12 0.01 -0.09 -0.04 0.88 0.64 1ag4A1 VAL 97 H 0.11 0.56 0.26 -0.55 8.24 8.62 1ag4A1 VAL 97 HA 0.15 0.07 0.89 -0.75 4.13 4.48 1ag4A1 VAL 97 HB 0.08 -0.18 -0.33 -0.04 2.12 1.64 1ag4A1 VAL 97 HG13 0.11 0.04 -0.31 -0.04 0.97 0.77 1ag4A1 VAL 97 HG23 0.07 -0.08 -0.04 -0.04 0.95 0.85 1ag4A1 ALA 98 H 0.09 0.52 0.14 -0.55 8.40 8.60 1ag4A1 ALA 98 HA 0.03 0.12 0.86 -0.75 4.34 4.60 1ag4A1 ALA 98 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 1ag4A1 THR 99 H 0.03 0.16 0.11 -0.55 8.28 8.03 1ag4A1 THR 99 HA 0.06 -0.09 0.60 -0.75 4.39 4.20 1ag4A1 THR 99 HB 0.05 0.07 0.20 -0.04 4.32 4.59 1ag4A1 THR 99 HG23 0.03 -0.04 0.02 -0.04 1.22 1.19 1ag4A1 PHE 100 H 0.17 0.14 0.09 -0.55 8.34 8.19 1ag4A1 PHE 100 HA 0.01 0.13 0.51 -0.75 4.62 4.51 1ag4A1 PHE 100 HB2 0.00 -0.02 -0.01 -0.04 3.15 3.08 1ag4A1 PHE 100 HB3 0.00 -0.02 0.07 -0.04 3.06 3.07 1ag4A1 PHE 100 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 1ag4A1 PHE 100 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 1ag4A1 PHE 100 HZ 0.01 -0.03 -0.10 -0.04 7.32 7.16 1ag4A1 GLU 101 H -0.68 0.26 0.14 -0.55 8.60 7.77 1ag4A1 GLU 101 HA -0.50 0.03 0.55 -0.75 4.29 3.62 1ag4A1 GLU 101 HB2 -0.15 0.02 -0.31 -0.04 2.09 1.61 1ag4A1 GLU 101 HB3 -0.17 0.13 -0.07 -0.04 1.99 1.84 1ag4A1 GLU 101 HG2 -0.09 -0.02 -0.00 -0.04 2.34 2.18 1ag4A1 GLU 101 HG3 -0.16 -0.09 0.16 -0.04 2.34 2.22 1ag4A1 SER 102 H -0.27 0.09 0.11 -0.55 8.46 7.83 1ag4A1 SER 102 HA -0.18 -0.03 0.34 -0.75 4.49 3.88 1ag4A1 SER 102 HB2 -0.06 -0.02 0.01 -0.04 3.95 3.84 1ag4A1 SER 102 HB3 -0.09 0.01 0.12 -0.04 3.93 3.93 1ag4A1 ALA 103 H -0.03 0.04 0.10 -0.55 8.40 7.97 1ag4A1 ALA 103 HA -0.01 0.13 0.20 -0.75 4.34 3.91 1ag4A1 ALA 103 HB3 0.02 0.00 0.09 -0.04 1.41 1.48