============================================================================= 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 23 0.840 -6.301 -5.584 8.433 -99.200 -91.000 PHE 28 1.000 -1.269 7.026 14.301 -99.200 -91.000 TYR 32 0.840 11.777 9.655 12.453 -99.200 -91.000 PHE 37 1.000 8.514 -6.175 0.078 -99.200 -91.000 TYR 40 0.840 3.706 -5.257 7.821 -99.200 -91.000 TYR 51 0.840 -8.784 -19.092 2.426 -99.200 -91.000 PHE 56 1.000 3.660 -9.841 -0.451 -99.200 -91.000 TYR 64 0.840 12.886 3.542 -3.032 -99.200 -91.000 TYR 72 0.840 3.908 -4.926 -8.337 -99.200 -91.000 PHE 78 1.000 -2.168 -4.607 -8.859 -99.200 -91.000 PHE 82 1.000 -8.010 8.498 -3.753 -99.200 -91.000 PHE 90 1.000 -10.137 11.800 -7.894 -99.200 -91.000 TRP 97 1.040 -1.147 6.120 -8.403 -99.200 -91.000 TRP6 97 1.020 0.733 5.314 -7.228 -99.200 -91.000 HIS 103 0.900 0.637 -1.426 -20.949 -99.200 -91.000 HIS 104 0.900 3.327 -5.808 -14.248 -99.200 -91.000 PHE 110 1.000 -7.662 -3.700 -11.711 -99.200 -91.000 TYR 154 0.840 -13.899 5.978 -2.011 -99.200 -91.000 PHE 169 1.000 -5.223 -3.759 5.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ceeA13 MET 1 HA -0.08 -0.08 0.24 -0.75 4.52 3.85 1ceeA13 MET 1 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.09 1ceeA13 MET 1 HB3 -0.04 -0.03 0.08 -0.04 2.03 1.99 1ceeA13 MET 1 HG2 -0.05 -0.02 -0.20 -0.04 2.63 2.32 1ceeA13 MET 1 HG3 -0.08 0.09 -0.07 -0.04 2.56 2.46 1ceeA13 MET 1 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1ceeA13 GLN 2 H -0.27 0.09 0.10 -0.55 8.47 7.84 1ceeA13 GLN 2 HA -0.18 0.13 0.63 -0.75 4.36 4.18 1ceeA13 GLN 2 HB2 -1.01 -0.02 0.09 -0.04 2.15 1.17 1ceeA13 GLN 2 HB3 -0.80 -0.01 -0.08 -0.04 2.02 1.09 1ceeA13 GLN 2 HG2 -0.15 0.00 -0.03 -0.04 2.40 2.18 1ceeA13 GLN 2 HG3 -0.11 -0.01 -0.02 -0.04 2.39 2.22 1ceeA13 GLN 2 HE21 -0.09 -0.03 -0.02 -0.04 6.97 6.79 1ceeA13 GLN 2 HE22 -0.03 0.06 0.05 -0.04 7.69 7.72 1ceeA13 THR 3 H -0.11 0.24 0.19 -0.55 8.28 8.06 1ceeA13 THR 3 HA -0.04 0.16 0.83 -0.75 4.39 4.59 1ceeA13 THR 3 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 1ceeA13 THR 3 HG23 0.06 0.03 -0.14 -0.04 1.22 1.13 1ceeA13 ILE 4 H 0.07 0.44 0.21 -0.55 8.25 8.43 1ceeA13 ILE 4 HA 0.05 0.22 0.86 -0.75 4.18 4.55 1ceeA13 ILE 4 HB 0.12 -0.14 0.07 -0.04 1.89 1.90 1ceeA13 ILE 4 HG12 0.13 0.07 -0.10 -0.04 1.49 1.55 1ceeA13 ILE 4 HG13 0.14 0.04 -0.30 -0.04 1.21 1.04 1ceeA13 ILE 4 HG23 0.06 0.01 -0.17 -0.04 0.93 0.80 1ceeA13 ILE 4 HD13 0.23 -0.02 -0.20 -0.04 0.88 0.86 1ceeA13 LYS 5 H 0.01 0.26 0.19 -0.55 8.42 8.32 1ceeA13 LYS 5 HA 0.04 0.13 0.90 -0.75 4.32 4.64 1ceeA13 LYS 5 HB2 -0.08 0.04 -0.04 -0.04 1.87 1.75 1ceeA13 LYS 5 HB3 -0.08 0.15 0.21 -0.04 1.79 2.03 1ceeA13 LYS 5 HG2 -0.18 -0.06 -0.77 -0.04 1.46 0.41 1ceeA13 LYS 5 HG3 -0.19 -0.17 -0.31 -0.04 1.46 0.74 1ceeA13 LYS 5 HD2 -0.53 -0.01 0.00 -0.04 1.69 1.11 1ceeA13 LYS 5 HD3 -0.50 0.01 -0.14 -0.04 1.68 1.01 1ceeA13 LYS 5 HE2 -1.10 0.00 -0.20 -0.04 2.99 1.65 1ceeA13 LYS 5 HE3 -0.32 -0.18 -0.22 -0.04 2.99 2.23 1ceeA13 CYS 6 H 0.15 0.39 0.28 -0.55 8.50 8.77 1ceeA13 CYS 6 HA -0.01 0.14 0.94 -0.75 4.58 4.90 1ceeA13 CYS 6 HB2 0.20 0.21 0.03 -0.04 2.97 3.38 1ceeA13 CYS 6 HB3 0.18 -0.12 -0.07 -0.04 2.97 2.92 1ceeA13 VAL 7 H 0.02 0.25 0.16 -0.55 8.24 8.13 1ceeA13 VAL 7 HA 0.26 0.32 1.11 -0.75 4.13 5.06 1ceeA13 VAL 7 HB 0.15 0.18 0.02 -0.04 2.12 2.44 1ceeA13 VAL 7 HG13 0.09 -0.04 0.19 -0.04 0.97 1.17 1ceeA13 VAL 7 HG23 0.42 0.01 -0.12 -0.04 0.95 1.22 1ceeA13 VAL 8 H 0.22 0.81 0.38 -0.55 8.24 9.10 1ceeA13 VAL 8 HA 0.11 0.06 0.87 -0.75 4.13 4.42 1ceeA13 VAL 8 HB 0.13 -0.08 0.22 -0.04 2.12 2.35 1ceeA13 VAL 8 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.89 1ceeA13 VAL 8 HG23 0.16 0.02 -0.08 -0.04 0.95 1.02 1ceeA13 VAL 9 H 0.14 0.61 0.45 -0.55 8.24 8.89 1ceeA13 VAL 9 HA 0.20 0.19 0.96 -0.75 4.13 4.73 1ceeA13 VAL 9 HB 0.34 -0.06 -0.07 -0.04 2.12 2.29 1ceeA13 VAL 9 HG13 0.45 0.02 -0.11 -0.04 0.97 1.29 1ceeA13 VAL 9 HG23 0.31 0.07 -0.08 -0.04 0.95 1.21 1ceeA13 GLY 10 H -0.04 0.35 0.18 -0.55 8.43 8.37 1ceeA13 GLY 10 HA2 -1.45 0.02 0.35 -0.51 4.01 2.42 1ceeA13 GLY 10 HA3 -0.39 0.16 0.47 -0.51 4.01 3.74 1ceeA13 ASP 11 H -0.44 0.14 0.19 -0.55 8.40 7.75 1ceeA13 ASP 11 HA 0.59 0.09 0.46 -0.75 4.63 5.01 1ceeA13 ASP 11 HB2 0.09 -0.12 0.19 -0.04 2.71 2.83 1ceeA13 ASP 11 HB3 0.20 0.06 -0.03 -0.04 2.70 2.89 1ceeA13 GLY 12 H 0.26 0.10 0.22 -0.55 8.43 8.47 1ceeA13 GLY 12 HA2 0.12 0.12 0.43 -0.51 4.01 4.17 1ceeA13 GLY 12 HA3 0.14 -0.00 0.47 -0.51 4.01 4.11 1ceeA13 ALA 13 H 0.07 0.33 0.44 -0.55 8.40 8.69 1ceeA13 ALA 13 HA 0.06 0.07 0.41 -0.75 4.34 4.12 1ceeA13 ALA 13 HB3 0.07 0.00 -0.07 -0.04 1.41 1.37 1ceeA13 VAL 14 H 0.03 0.38 0.19 -0.55 8.24 8.30 1ceeA13 VAL 14 HA 0.01 -0.00 0.31 -0.75 4.13 3.69 1ceeA13 VAL 14 HB -0.03 -0.14 -0.02 -0.04 2.12 1.89 1ceeA13 VAL 14 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 1ceeA13 VAL 14 HG23 -0.03 0.11 -0.03 -0.04 0.95 0.96 1ceeA13 GLY 15 H 0.01 0.07 0.06 -0.55 8.43 8.02 1ceeA13 GLY 15 HA2 0.06 0.30 0.80 -0.51 4.01 4.66 1ceeA13 GLY 15 HA3 0.06 -0.03 0.41 -0.51 4.01 3.94 1ceeA13 LYS 16 H 0.03 0.32 -0.53 -0.55 8.42 7.69 1ceeA13 LYS 16 HA 0.04 0.06 0.26 -0.75 4.32 3.92 1ceeA13 LYS 16 HB2 0.07 0.06 -0.04 -0.04 1.87 1.91 1ceeA13 LYS 16 HB3 0.07 0.08 -0.06 -0.04 1.79 1.84 1ceeA13 LYS 16 HG2 -0.01 0.06 -0.15 -0.04 1.46 1.32 1ceeA13 LYS 16 HG3 -0.00 -0.23 -0.14 -0.04 1.46 1.04 1ceeA13 LYS 16 HD2 -0.03 0.01 -0.24 -0.04 1.69 1.39 1ceeA13 LYS 16 HD3 0.03 -0.03 -0.14 -0.04 1.68 1.50 1ceeA13 LYS 16 HE2 0.07 -0.09 -0.20 -0.04 2.99 2.72 1ceeA13 LYS 16 HE3 0.07 0.02 -0.19 -0.04 2.99 2.85 1ceeA13 THR 17 H 0.08 0.12 -0.25 -0.55 8.28 7.68 1ceeA13 THR 17 HA 0.14 0.18 0.48 -0.75 4.39 4.45 1ceeA13 THR 17 HB 0.07 -0.03 0.01 -0.04 4.32 4.33 1ceeA13 THR 17 HG23 0.11 0.03 -0.15 -0.04 1.22 1.17 1ceeA13 CYS 18 H 0.08 0.02 -0.21 -0.55 8.50 7.84 1ceeA13 CYS 18 HA 0.07 0.13 0.33 -0.75 4.58 4.35 1ceeA13 CYS 18 HB2 0.12 -0.08 0.13 -0.04 2.97 3.09 1ceeA13 CYS 18 HB3 0.20 -0.09 -0.01 -0.04 2.97 3.02 1ceeA13 LEU 19 H 0.11 0.55 -0.32 -0.55 8.37 8.15 1ceeA13 LEU 19 HA 0.13 0.03 0.41 -0.75 4.35 4.16 1ceeA13 LEU 19 HB2 0.08 -0.13 -0.20 -0.04 1.64 1.36 1ceeA13 LEU 19 HB3 0.08 0.14 -0.01 -0.04 1.64 1.81 1ceeA13 LEU 19 HG 0.39 0.04 -0.47 -0.04 1.64 1.55 1ceeA13 LEU 19 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.64 1ceeA13 LEU 19 HD23 0.13 -0.00 -0.05 -0.04 0.89 0.93 1ceeA13 LEU 20 H 0.15 0.28 -0.31 -0.55 8.37 7.95 1ceeA13 LEU 20 HA 0.14 0.03 0.32 -0.75 4.35 4.08 1ceeA13 LEU 20 HB2 0.08 0.11 0.20 -0.04 1.64 1.99 1ceeA13 LEU 20 HB3 -0.13 -0.01 -0.04 -0.04 1.64 1.41 1ceeA13 LEU 20 HG 0.40 0.02 0.06 -0.04 1.64 2.08 1ceeA13 LEU 20 HD13 0.26 -0.02 -0.14 -0.04 0.93 0.98 1ceeA13 LEU 20 HD23 0.38 -0.01 -0.05 -0.04 0.89 1.17 1ceeA13 ILE 21 H -0.02 0.41 -0.41 -0.55 8.25 7.68 1ceeA13 ILE 21 HA -0.24 0.07 0.45 -0.75 4.18 3.71 1ceeA13 ILE 21 HB -0.01 0.14 0.16 -0.04 1.89 2.13 1ceeA13 ILE 21 HG12 -0.07 0.24 0.03 -0.04 1.49 1.65 1ceeA13 ILE 21 HG13 -0.04 -0.07 -0.03 -0.04 1.21 1.04 1ceeA13 ILE 21 HG23 -0.08 0.03 -0.03 -0.04 0.93 0.82 1ceeA13 ILE 21 HD13 -0.15 -0.01 -0.05 -0.04 0.88 0.63 1ceeA13 SER 22 H 0.05 0.36 -0.09 -0.55 8.46 8.23 1ceeA13 SER 22 HA 0.01 -0.14 0.46 -0.75 4.49 4.06 1ceeA13 SER 22 HB2 0.13 0.08 0.06 -0.04 3.95 4.18 1ceeA13 SER 22 HB3 0.08 -0.01 -0.06 -0.04 3.93 3.90 1ceeA13 TYR 23 H 0.03 0.26 -0.73 -0.55 8.29 7.30 1ceeA13 TYR 23 HA -0.09 0.06 0.52 -0.75 4.56 4.30 1ceeA13 TYR 23 HB2 -0.11 -0.03 -0.08 -0.04 3.06 2.81 1ceeA13 TYR 23 HB3 -0.47 0.14 0.06 -0.04 2.98 2.67 1ceeA13 TYR 23 HD2 -0.73 -0.02 -0.07 -0.04 7.15 6.30 1ceeA13 TYR 23 HE2 -0.25 -0.02 -0.04 -0.04 6.85 6.50 1ceeA13 THR 24 H -0.20 0.23 -0.16 -0.55 8.28 7.59 1ceeA13 THR 24 HA -0.43 0.19 0.83 -0.75 4.39 4.23 1ceeA13 THR 24 HB -0.26 -0.01 0.06 -0.04 4.32 4.08 1ceeA13 THR 24 HG23 -0.38 -0.01 -0.08 -0.04 1.22 0.71 1ceeA13 THR 25 H -0.13 0.26 0.10 -0.55 8.28 7.96 1ceeA13 THR 25 HA -0.09 0.24 0.90 -0.75 4.39 4.69 1ceeA13 THR 25 HB -0.06 -0.02 0.10 -0.04 4.32 4.30 1ceeA13 THR 25 HG23 -0.11 -0.00 -0.10 -0.04 1.22 0.97 1ceeA13 ASN 26 H -0.06 0.02 -0.22 -0.55 8.53 7.72 1ceeA13 ASN 26 HA 0.00 0.26 0.38 -0.75 4.76 4.65 1ceeA13 ASN 26 HB2 -0.04 -0.02 -0.46 -0.04 2.88 2.31 1ceeA13 ASN 26 HB3 -0.01 0.05 0.17 -0.04 2.79 2.95 1ceeA13 ASN 26 HD21 -0.03 0.03 -0.07 -0.04 7.03 6.92 1ceeA13 ASN 26 HD22 -0.01 -0.06 0.00 -0.04 7.74 7.63 1ceeA13 LYS 27 H -0.00 0.02 -0.44 -0.55 8.42 7.45 1ceeA13 LYS 27 HA 0.05 0.17 0.91 -0.75 4.32 4.69 1ceeA13 LYS 27 HB2 -0.01 0.10 -0.18 -0.04 1.87 1.74 1ceeA13 LYS 27 HB3 -0.01 -0.06 -0.15 -0.04 1.79 1.53 1ceeA13 LYS 27 HG2 0.01 0.09 -0.04 -0.04 1.46 1.48 1ceeA13 LYS 27 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.32 1ceeA13 LYS 27 HD2 0.05 -0.06 0.06 -0.04 1.69 1.70 1ceeA13 LYS 27 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1ceeA13 LYS 27 HE2 -0.02 -0.07 -0.20 -0.04 2.99 2.66 1ceeA13 LYS 27 HE3 -0.00 0.13 -0.55 -0.04 2.99 2.52 1ceeA13 PHE 28 H 0.17 0.18 0.07 -0.55 8.34 8.22 1ceeA13 PHE 28 HA -0.00 0.06 0.54 -0.75 4.62 4.46 1ceeA13 PHE 28 HB2 0.00 0.14 0.10 -0.04 3.15 3.35 1ceeA13 PHE 28 HB3 -0.00 -0.02 0.16 -0.04 3.06 3.15 1ceeA13 PHE 28 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.18 1ceeA13 PHE 28 HE2 0.01 -0.11 -0.05 -0.04 7.38 7.19 1ceeA13 PHE 28 HZ 0.01 -0.08 -0.02 -0.04 7.32 7.19 1ceeA13 PRO 29 HA -0.19 0.09 0.41 -0.51 4.44 4.25 1ceeA13 PRO 29 HB2 -0.15 -0.09 0.03 -0.04 2.28 2.03 1ceeA13 PRO 29 HB3 -0.10 0.08 0.09 -0.04 2.02 2.04 1ceeA13 PRO 29 HG2 -0.17 -0.04 0.02 -0.04 2.03 1.80 1ceeA13 PRO 29 HG3 -0.06 0.03 0.08 -0.04 2.03 2.05 1ceeA13 PRO 29 HD2 0.06 -0.01 0.25 -0.04 3.68 3.93 1ceeA13 PRO 29 HD3 0.00 0.34 0.33 -0.04 3.65 4.28 1ceeA13 SER 30 H -0.16 0.04 0.19 -0.55 8.46 7.98 1ceeA13 SER 30 HA -0.27 0.22 0.90 -0.75 4.49 4.58 1ceeA13 SER 30 HB2 -0.10 -0.02 0.03 -0.04 3.95 3.82 1ceeA13 SER 30 HB3 -0.05 -0.00 -0.00 -0.04 3.93 3.83 1ceeA13 GLU 31 H -0.07 -0.13 0.09 -0.55 8.60 7.94 1ceeA13 GLU 31 HA 0.12 0.06 0.34 -0.75 4.29 4.06 1ceeA13 GLU 31 HB2 -0.03 -0.08 0.13 -0.04 2.09 2.07 1ceeA13 GLU 31 HB3 -0.03 0.08 -0.05 -0.04 1.99 1.95 1ceeA13 GLU 31 HG2 -0.06 -0.09 0.16 -0.04 2.34 2.31 1ceeA13 GLU 31 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 1ceeA13 TYR 32 H -0.00 0.14 0.16 -0.55 8.29 8.04 1ceeA13 TYR 32 HA -0.00 0.16 0.68 -0.75 4.56 4.65 1ceeA13 TYR 32 HB2 0.01 -0.15 0.16 -0.04 3.06 3.04 1ceeA13 TYR 32 HB3 -0.00 0.13 -0.10 -0.04 2.98 2.97 1ceeA13 TYR 32 HD2 -0.00 -0.06 0.00 -0.04 7.15 7.05 1ceeA13 TYR 32 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1ceeA13 VAL 33 H 0.19 0.08 0.07 -0.55 8.24 8.02 1ceeA13 VAL 33 HA 0.03 0.03 0.40 -0.75 4.13 3.83 1ceeA13 VAL 33 HB -0.25 0.19 0.29 -0.04 2.12 2.31 1ceeA13 VAL 33 HG13 -0.06 0.02 -0.04 -0.04 0.97 0.86 1ceeA13 VAL 33 HG23 -0.66 -0.03 -0.23 -0.04 0.95 -0.01 1ceeA13 PRO 34 HA 0.02 -0.07 0.30 -0.51 4.44 4.19 1ceeA13 PRO 34 HB2 0.03 0.07 0.01 -0.04 2.28 2.34 1ceeA13 PRO 34 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 1ceeA13 PRO 34 HG2 0.06 0.05 0.06 -0.04 2.03 2.16 1ceeA13 PRO 34 HG3 0.06 0.02 0.05 -0.04 2.03 2.12 1ceeA13 PRO 34 HD2 0.05 0.13 0.18 -0.04 3.68 3.99 1ceeA13 PRO 34 HD3 0.07 0.04 0.18 -0.04 3.65 3.89 1ceeA13 THR 35 H 0.01 -0.03 0.11 -0.55 8.28 7.82 1ceeA13 THR 35 HA -0.02 0.20 0.56 -0.75 4.39 4.38 1ceeA13 THR 35 HB 0.00 -0.00 -0.10 -0.04 4.32 4.19 1ceeA13 THR 35 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 1ceeA13 VAL 36 H -0.02 0.04 0.10 -0.55 8.24 7.82 1ceeA13 VAL 36 HA -0.20 0.17 0.89 -0.75 4.13 4.24 1ceeA13 VAL 36 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 1ceeA13 VAL 36 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 1ceeA13 VAL 36 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 1ceeA13 PHE 37 H 0.04 -0.04 0.01 -0.55 8.34 7.78 1ceeA13 PHE 37 HA -0.05 0.47 0.53 -0.75 4.62 4.82 1ceeA13 PHE 37 HB2 -0.04 0.19 0.02 -0.04 3.15 3.29 1ceeA13 PHE 37 HB3 -0.04 -0.09 0.03 -0.04 3.06 2.92 1ceeA13 PHE 37 HD2 -0.01 0.08 0.01 -0.04 7.28 7.32 1ceeA13 PHE 37 HE2 0.11 -0.01 -0.07 -0.04 7.38 7.37 1ceeA13 PHE 37 HZ 0.22 0.04 -0.05 -0.04 7.32 7.49 1ceeA13 ASP 38 H -0.25 0.19 0.11 -0.55 8.40 7.90 1ceeA13 ASP 38 HA -0.47 0.18 0.92 -0.75 4.63 4.51 1ceeA13 ASP 38 HB2 -0.12 -0.11 0.06 -0.04 2.71 2.50 1ceeA13 ASP 38 HB3 -0.36 -0.01 0.05 -0.04 2.70 2.34 1ceeA13 ASN 39 H -0.70 0.20 0.18 -0.55 8.53 7.66 1ceeA13 ASN 39 HA -0.84 0.42 1.15 -0.75 4.76 4.73 1ceeA13 ASN 39 HB2 -0.96 -0.03 0.01 -0.04 2.88 1.86 1ceeA13 ASN 39 HB3 -0.48 -0.04 0.14 -0.04 2.79 2.37 1ceeA13 ASN 39 HD21 -3.39 -0.02 -0.10 -0.04 7.03 3.48 1ceeA13 ASN 39 HD22 -0.78 -0.06 -0.03 -0.04 7.74 6.83 1ceeA13 TYR 40 H -0.42 0.39 0.30 -0.55 8.29 8.00 1ceeA13 TYR 40 HA -0.14 0.20 0.95 -0.75 4.56 4.82 1ceeA13 TYR 40 HB2 -0.09 -0.01 -0.07 -0.04 3.06 2.85 1ceeA13 TYR 40 HB3 -0.10 0.02 0.06 -0.04 2.98 2.92 1ceeA13 TYR 40 HD2 -0.08 0.02 -0.09 -0.04 7.15 6.97 1ceeA13 TYR 40 HE2 -0.05 -0.02 -0.11 -0.04 6.85 6.63 1ceeA13 ALA 41 H 0.03 0.18 0.14 -0.55 8.40 8.22 1ceeA13 ALA 41 HA 0.01 0.32 1.10 -0.75 4.34 5.02 1ceeA13 ALA 41 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.36 1ceeA13 VAL 42 H 0.03 0.50 0.27 -0.55 8.24 8.49 1ceeA13 VAL 42 HA -0.05 0.19 0.87 -0.75 4.13 4.39 1ceeA13 VAL 42 HB 0.01 -0.00 0.09 -0.04 2.12 2.18 1ceeA13 VAL 42 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.67 1ceeA13 VAL 42 HG23 -0.18 0.01 -0.11 -0.04 0.95 0.63 1ceeA13 THR 43 H -0.04 0.19 0.09 -0.55 8.28 7.97 1ceeA13 THR 43 HA 0.03 0.27 0.90 -0.75 4.39 4.83 1ceeA13 THR 43 HB -0.01 -0.02 0.17 -0.04 4.32 4.41 1ceeA13 THR 43 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 1ceeA13 VAL 44 H 0.06 0.59 0.17 -0.55 8.24 8.51 1ceeA13 VAL 44 HA 0.01 0.16 0.83 -0.75 4.13 4.37 1ceeA13 VAL 44 HB 0.06 0.02 -0.04 -0.04 2.12 2.12 1ceeA13 VAL 44 HG13 0.03 0.01 -0.05 -0.04 0.97 0.91 1ceeA13 VAL 44 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 1ceeA13 MET 45 H 0.01 0.15 0.08 -0.55 8.47 8.16 1ceeA13 MET 45 HA 0.03 0.24 0.57 -0.75 4.52 4.60 1ceeA13 MET 45 HB2 -0.01 -0.03 0.18 -0.04 2.15 2.25 1ceeA13 MET 45 HB3 -0.00 0.02 -0.08 -0.04 2.03 1.93 1ceeA13 MET 45 HG2 0.00 -0.05 -0.03 -0.04 2.63 2.51 1ceeA13 MET 45 HG3 -0.00 0.00 0.01 -0.04 2.56 2.53 1ceeA13 MET 45 HE3 0.03 0.01 -0.31 -0.04 2.10 1.78 1ceeA13 ILE 46 H -0.06 0.61 0.29 -0.55 8.25 8.54 1ceeA13 ILE 46 HA -0.14 0.10 0.83 -0.75 4.18 4.22 1ceeA13 ILE 46 HB -1.04 0.07 0.02 -0.04 1.89 0.89 1ceeA13 ILE 46 HG12 -0.06 -0.01 -0.19 -0.04 1.49 1.19 1ceeA13 ILE 46 HG13 -0.03 0.00 -0.23 -0.04 1.21 0.91 1ceeA13 ILE 46 HG23 -0.30 0.02 -0.09 -0.04 0.93 0.51 1ceeA13 ILE 46 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 1ceeA13 GLY 47 H -0.15 0.18 0.14 -0.55 8.43 8.06 1ceeA13 GLY 47 HA2 -0.08 0.04 0.31 -0.51 4.01 3.76 1ceeA13 GLY 47 HA3 -0.15 0.11 0.33 -0.51 4.01 3.79 1ceeA13 GLY 48 H -0.07 0.03 -0.72 -0.55 8.43 7.13 1ceeA13 GLY 48 HA2 -0.01 -0.04 0.15 -0.51 4.01 3.60 1ceeA13 GLY 48 HA3 -0.01 0.11 0.49 -0.51 4.01 4.09 1ceeA13 GLU 49 H -0.04 0.49 -0.29 -0.55 8.60 8.22 1ceeA13 GLU 49 HA 0.07 0.14 0.72 -0.75 4.29 4.46 1ceeA13 GLU 49 HB2 0.28 0.04 -0.09 -0.04 2.09 2.27 1ceeA13 GLU 49 HB3 0.18 0.01 -0.00 -0.04 1.99 2.14 1ceeA13 GLU 49 HG2 0.09 -0.05 -0.07 -0.04 2.34 2.27 1ceeA13 GLU 49 HG3 0.06 0.25 -0.50 -0.04 2.34 2.11 1ceeA13 PRO 50 HA 0.10 0.13 0.42 -0.51 4.44 4.57 1ceeA13 PRO 50 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 1ceeA13 PRO 50 HB3 0.04 -0.01 0.01 -0.04 2.02 2.03 1ceeA13 PRO 50 HG2 0.05 0.04 0.16 -0.04 2.03 2.24 1ceeA13 PRO 50 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 1ceeA13 PRO 50 HD2 0.09 0.12 0.19 -0.04 3.68 4.04 1ceeA13 PRO 50 HD3 0.05 0.12 0.14 -0.04 3.65 3.92 1ceeA13 TYR 51 H 0.23 0.85 0.51 -0.55 8.29 9.33 1ceeA13 TYR 51 HA 0.02 0.25 0.88 -0.75 4.56 4.96 1ceeA13 TYR 51 HB2 0.02 -0.06 0.14 -0.04 3.06 3.12 1ceeA13 TYR 51 HB3 0.03 -0.05 -0.14 -0.04 2.98 2.78 1ceeA13 TYR 51 HD2 0.02 -0.06 -0.47 -0.04 7.15 6.60 1ceeA13 TYR 51 HE2 0.01 0.01 -0.14 -0.04 6.85 6.70 1ceeA13 THR 52 H -0.02 0.47 0.24 -0.55 8.28 8.42 1ceeA13 THR 52 HA 0.05 0.28 0.80 -0.75 4.39 4.76 1ceeA13 THR 52 HB 0.01 0.01 0.20 -0.04 4.32 4.49 1ceeA13 THR 52 HG23 0.02 0.00 -0.13 -0.04 1.22 1.08 1ceeA13 LEU 53 H 0.07 0.57 0.35 -0.55 8.37 8.82 1ceeA13 LEU 53 HA 0.13 0.04 0.68 -0.75 4.35 4.44 1ceeA13 LEU 53 HB2 0.14 0.01 0.01 -0.04 1.64 1.76 1ceeA13 LEU 53 HB3 0.10 -0.09 0.14 -0.04 1.64 1.75 1ceeA13 LEU 53 HG 0.19 -0.02 -0.46 -0.04 1.64 1.31 1ceeA13 LEU 53 HD13 0.18 0.02 -0.12 -0.04 0.93 0.98 1ceeA13 LEU 53 HD23 0.29 -0.01 -0.11 -0.04 0.89 1.01 1ceeA13 GLY 54 H 0.17 0.56 0.33 -0.55 8.43 8.93 1ceeA13 GLY 54 HA2 0.15 0.10 0.74 -0.51 4.01 4.49 1ceeA13 GLY 54 HA3 0.43 0.07 0.47 -0.51 4.01 4.47 1ceeA13 LEU 55 H 0.00 0.57 0.36 -0.55 8.37 8.76 1ceeA13 LEU 55 HA 0.27 0.06 0.77 -0.75 4.35 4.69 1ceeA13 LEU 55 HB2 0.15 0.13 0.26 -0.04 1.64 2.14 1ceeA13 LEU 55 HB3 0.33 -0.06 0.01 -0.04 1.64 1.88 1ceeA13 LEU 55 HG 0.16 -0.04 -0.09 -0.04 1.64 1.62 1ceeA13 LEU 55 HD13 0.33 -0.00 -0.18 -0.04 0.93 1.04 1ceeA13 LEU 55 HD23 0.11 -0.01 -0.24 -0.04 0.89 0.70 1ceeA13 PHE 56 H 0.39 0.31 0.21 -0.55 8.34 8.70 1ceeA13 PHE 56 HA -0.14 0.15 1.01 -0.75 4.62 4.89 1ceeA13 PHE 56 HB2 0.13 0.20 0.39 -0.04 3.15 3.83 1ceeA13 PHE 56 HB3 0.27 -0.01 0.03 -0.04 3.06 3.32 1ceeA13 PHE 56 HD2 0.26 0.13 -0.19 -0.04 7.28 7.44 1ceeA13 PHE 56 HE2 0.10 -0.03 -0.05 -0.04 7.38 7.36 1ceeA13 PHE 56 HZ 0.05 0.00 -0.08 -0.04 7.32 7.25 1ceeA13 ASP 57 H -0.18 0.38 0.10 -0.55 8.40 8.16 1ceeA13 ASP 57 HA 0.16 0.09 0.94 -0.75 4.63 5.07 1ceeA13 ASP 57 HB2 0.07 0.07 0.05 -0.04 2.71 2.86 1ceeA13 ASP 57 HB3 -0.02 -0.24 0.13 -0.04 2.70 2.53 1ceeA13 THR 58 H 0.20 0.38 0.26 -0.55 8.28 8.56 1ceeA13 THR 58 HA 0.22 0.15 0.78 -0.75 4.39 4.78 1ceeA13 THR 58 HB 0.19 0.09 0.06 -0.04 4.32 4.62 1ceeA13 THR 58 HG23 0.14 0.01 -0.05 -0.04 1.22 1.29 1ceeA13 ALA 59 H 0.05 0.16 0.21 -0.55 8.40 8.27 1ceeA13 ALA 59 HA -0.03 0.04 0.48 -0.75 4.34 4.07 1ceeA13 ALA 59 HB3 -0.39 0.06 0.20 -0.04 1.41 1.24 1ceeA13 GLY 60 H -0.01 0.07 0.15 -0.55 8.43 8.09 1ceeA13 GLY 60 HA2 0.23 0.31 0.89 -0.51 4.01 4.93 1ceeA13 GLY 60 HA3 0.17 -0.14 0.42 -0.51 4.01 3.96 1ceeA13 GLN 61 H 0.18 0.01 0.19 -0.55 8.47 8.31 1ceeA13 GLN 61 HA 0.09 0.05 0.38 -0.75 4.36 4.13 1ceeA13 GLN 61 HB2 0.24 0.11 -0.41 -0.04 2.15 2.05 1ceeA13 GLN 61 HB3 0.12 -0.29 0.25 -0.04 2.02 2.07 1ceeA13 GLN 61 HG2 0.08 0.03 0.14 -0.04 2.40 2.61 1ceeA13 GLN 61 HG3 0.12 0.02 0.04 -0.04 2.39 2.53 1ceeA13 GLN 61 HE21 0.09 0.01 0.03 -0.04 6.97 7.06 1ceeA13 GLN 61 HE22 0.06 0.04 0.03 -0.04 7.69 7.78 1ceeA13 GLU 62 H 0.05 0.09 0.20 -0.55 8.60 8.39 1ceeA13 GLU 62 HA 0.04 0.30 0.80 -0.75 4.29 4.68 1ceeA13 GLU 62 HB2 -0.02 0.02 0.01 -0.04 2.09 2.07 1ceeA13 GLU 62 HB3 -0.01 0.01 0.04 -0.04 1.99 1.98 1ceeA13 GLU 62 HG2 -0.02 -0.06 0.08 -0.04 2.34 2.30 1ceeA13 GLU 62 HG3 -0.02 0.08 0.06 -0.04 2.34 2.41 1ceeA13 ASP 63 H -0.01 0.01 0.10 -0.55 8.40 7.96 1ceeA13 ASP 63 HA -0.14 0.09 0.40 -0.75 4.63 4.22 1ceeA13 ASP 63 HB2 -0.18 -0.05 0.16 -0.04 2.71 2.60 1ceeA13 ASP 63 HB3 -0.89 0.07 0.01 -0.04 2.70 1.84 1ceeA13 TYR 64 H 0.13 0.18 -0.53 -0.55 8.29 7.53 1ceeA13 TYR 64 HA 0.01 0.15 0.77 -0.75 4.56 4.72 1ceeA13 TYR 64 HB2 0.04 0.11 -0.02 -0.04 3.06 3.15 1ceeA13 TYR 64 HB3 0.02 0.02 0.07 -0.04 2.98 3.04 1ceeA13 TYR 64 HD2 0.04 0.16 -0.04 -0.04 7.15 7.26 1ceeA13 TYR 64 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.79 1ceeA13 ASP 65 H 0.03 0.64 -0.49 -0.55 8.40 8.04 1ceeA13 ASP 65 HA 0.07 0.11 0.45 -0.75 4.63 4.51 1ceeA13 ASP 65 HB2 0.02 -0.03 0.22 -0.04 2.71 2.88 1ceeA13 ASP 65 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 1ceeA13 ARG 66 H 0.01 0.13 -0.18 -0.55 8.46 7.88 1ceeA13 ARG 66 HA 0.01 0.16 0.53 -0.75 4.34 4.29 1ceeA13 ARG 66 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 1ceeA13 ARG 66 HB3 -0.00 0.04 0.02 -0.04 1.80 1.82 1ceeA13 ARG 66 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 1ceeA13 ARG 66 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.59 1ceeA13 ARG 66 HD2 -0.03 0.03 0.09 -0.04 3.22 3.27 1ceeA13 ARG 66 HD3 -0.03 0.00 0.05 -0.04 3.22 3.20 1ceeA13 LEU 67 H 0.04 0.04 -0.25 -0.55 8.37 7.65 1ceeA13 LEU 67 HA -0.02 0.19 0.68 -0.75 4.35 4.44 1ceeA13 LEU 67 HB2 -0.03 0.02 0.12 -0.04 1.64 1.71 1ceeA13 LEU 67 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 1ceeA13 LEU 67 HG 0.11 0.10 -0.10 -0.04 1.64 1.71 1ceeA13 LEU 67 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.78 1ceeA13 LEU 67 HD23 0.15 -0.02 -0.00 -0.04 0.89 0.98 1ceeA13 ARG 68 H 0.03 0.11 -0.66 -0.55 8.46 7.38 1ceeA13 ARG 68 HA -0.05 0.05 0.53 -0.75 4.34 4.12 1ceeA13 ARG 68 HB2 0.10 0.15 0.08 -0.04 1.90 2.19 1ceeA13 ARG 68 HB3 0.09 0.12 0.14 -0.04 1.80 2.10 1ceeA13 ARG 68 HG2 0.27 0.01 -0.27 -0.04 1.67 1.64 1ceeA13 ARG 68 HG3 0.11 -0.07 -0.02 -0.04 1.67 1.65 1ceeA13 ARG 68 HD2 0.18 0.03 -0.07 -0.04 3.22 3.32 1ceeA13 ARG 68 HD3 0.13 -0.01 -0.04 -0.04 3.22 3.25 1ceeA13 PRO 69 HA 0.33 0.08 0.31 -0.51 4.44 4.65 1ceeA13 PRO 69 HB2 0.07 0.04 -0.09 -0.04 2.28 2.26 1ceeA13 PRO 69 HB3 0.23 0.04 0.07 -0.04 2.02 2.32 1ceeA13 PRO 69 HG2 0.06 0.07 0.07 -0.04 2.03 2.19 1ceeA13 PRO 69 HG3 0.13 0.03 0.07 -0.04 2.03 2.22 1ceeA13 PRO 69 HD2 0.02 0.18 -0.32 -0.04 3.68 3.52 1ceeA13 PRO 69 HD3 0.07 0.28 0.09 -0.04 3.65 4.04 1ceeA13 LEU 70 H -0.12 0.14 -0.98 -0.55 8.37 6.87 1ceeA13 LEU 70 HA -0.09 0.06 0.31 -0.75 4.35 3.87 1ceeA13 LEU 70 HB2 -0.20 0.31 -0.02 -0.04 1.64 1.69 1ceeA13 LEU 70 HB3 -0.21 -0.04 0.04 -0.04 1.64 1.40 1ceeA13 LEU 70 HG -0.06 -0.02 0.02 -0.04 1.64 1.53 1ceeA13 LEU 70 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.74 1ceeA13 LEU 70 HD23 -0.08 0.00 0.03 -0.04 0.89 0.81 1ceeA13 SER 71 H -0.47 0.52 -0.56 -0.55 8.46 7.40 1ceeA13 SER 71 HA -0.13 0.14 0.73 -0.75 4.49 4.47 1ceeA13 SER 71 HB2 -0.50 0.18 0.07 -0.04 3.95 3.66 1ceeA13 SER 71 HB3 -0.03 -0.09 0.10 -0.04 3.93 3.86 1ceeA13 TYR 72 H -0.18 0.37 -0.40 -0.55 8.29 7.53 1ceeA13 TYR 72 HA -0.10 0.12 0.84 -0.75 4.56 4.66 1ceeA13 TYR 72 HB2 0.03 0.11 0.11 -0.04 3.06 3.26 1ceeA13 TYR 72 HB3 0.03 -0.05 0.16 -0.04 2.98 3.09 1ceeA13 TYR 72 HD2 0.15 0.05 -0.04 -0.04 7.15 7.27 1ceeA13 TYR 72 HE2 0.23 -0.05 -0.17 -0.04 6.85 6.82 1ceeA13 PRO 73 HA -0.02 0.05 0.29 -0.51 4.44 4.25 1ceeA13 PRO 73 HB2 -0.08 0.01 -0.09 -0.04 2.28 2.07 1ceeA13 PRO 73 HB3 -0.02 0.02 0.05 -0.04 2.02 2.02 1ceeA13 PRO 73 HG2 -0.06 0.01 -0.03 -0.04 2.03 1.91 1ceeA13 PRO 73 HG3 -0.02 0.08 0.04 -0.04 2.03 2.09 1ceeA13 PRO 73 HD2 -0.26 0.13 -0.38 -0.04 3.68 3.13 1ceeA13 PRO 73 HD3 -0.11 0.16 -0.26 -0.04 3.65 3.39 1ceeA13 GLN 74 H -0.09 -0.05 -0.81 -0.55 8.47 6.98 1ceeA13 GLN 74 HA -0.04 0.15 0.36 -0.75 4.36 4.07 1ceeA13 GLN 74 HB2 -0.03 0.17 -0.17 -0.04 2.15 2.08 1ceeA13 GLN 74 HB3 -0.05 -0.09 -0.03 -0.04 2.02 1.81 1ceeA13 GLN 74 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.31 1ceeA13 GLN 74 HG3 -0.04 0.04 0.02 -0.04 2.39 2.37 1ceeA13 GLN 74 HE21 -0.02 0.00 0.00 -0.04 6.97 6.91 1ceeA13 GLN 74 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 1ceeA13 THR 75 H -0.04 0.26 -0.03 -0.55 8.28 7.93 1ceeA13 THR 75 HA -0.20 -0.10 0.31 -0.75 4.39 3.65 1ceeA13 THR 75 HB -0.21 0.06 0.09 -0.04 4.32 4.21 1ceeA13 THR 75 HG23 -1.21 -0.03 0.01 -0.04 1.22 -0.05 1ceeA13 ASP 76 H -0.16 0.13 0.32 -0.55 8.40 8.14 1ceeA13 ASP 76 HA -0.09 0.19 0.88 -0.75 4.63 4.85 1ceeA13 ASP 76 HB2 -0.05 0.10 0.36 -0.04 2.71 3.08 1ceeA13 ASP 76 HB3 -0.04 0.06 0.22 -0.04 2.70 2.90 1ceeA13 VAL 77 H -0.28 0.08 0.20 -0.55 8.24 7.69 1ceeA13 VAL 77 HA -0.14 0.37 0.51 -0.75 4.13 4.12 1ceeA13 VAL 77 HB -0.06 0.15 -0.24 -0.04 2.12 1.92 1ceeA13 VAL 77 HG13 -0.02 -0.05 -0.19 -0.04 0.97 0.67 1ceeA13 VAL 77 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.84 1ceeA13 PHE 78 H 0.15 0.20 0.12 -0.55 8.34 8.26 1ceeA13 PHE 78 HA 0.12 0.20 1.04 -0.75 4.62 5.23 1ceeA13 PHE 78 HB2 0.32 0.09 0.18 -0.04 3.15 3.69 1ceeA13 PHE 78 HB3 0.17 -0.05 -0.04 -0.04 3.06 3.10 1ceeA13 PHE 78 HD2 0.26 0.08 -0.07 -0.04 7.28 7.52 1ceeA13 PHE 78 HE2 -0.04 0.03 -0.08 -0.04 7.38 7.25 1ceeA13 PHE 78 HZ -0.13 0.01 -0.04 -0.04 7.32 7.12 1ceeA13 LEU 79 H 0.18 0.55 0.27 -0.55 8.37 8.83 1ceeA13 LEU 79 HA 0.06 0.12 0.78 -0.75 4.35 4.55 1ceeA13 LEU 79 HB2 0.04 0.06 0.17 -0.04 1.64 1.88 1ceeA13 LEU 79 HB3 -0.04 -0.08 0.03 -0.04 1.64 1.50 1ceeA13 LEU 79 HG -0.09 0.02 -0.11 -0.04 1.64 1.43 1ceeA13 LEU 79 HD13 0.00 -0.00 -0.20 -0.04 0.93 0.69 1ceeA13 LEU 79 HD23 -0.35 -0.02 -0.13 -0.04 0.89 0.36 1ceeA13 VAL 80 H 0.08 0.56 0.25 -0.55 8.24 8.58 1ceeA13 VAL 80 HA -0.09 0.41 0.90 -0.75 4.13 4.60 1ceeA13 VAL 80 HB 0.03 0.02 0.35 -0.04 2.12 2.48 1ceeA13 VAL 80 HG13 -0.24 -0.03 -0.05 -0.04 0.97 0.60 1ceeA13 VAL 80 HG23 0.07 0.06 -0.09 -0.04 0.95 0.95 1ceeA13 CYS 81 H -0.10 0.66 0.15 -0.55 8.50 8.65 1ceeA13 CYS 81 HA -0.01 0.19 0.48 -0.75 4.58 4.49 1ceeA13 CYS 81 HB2 -0.08 -0.01 0.04 -0.04 2.97 2.88 1ceeA13 CYS 81 HB3 -0.08 -0.16 -0.14 -0.04 2.97 2.55 1ceeA13 PHE 82 H 0.04 0.61 0.30 -0.55 8.34 8.74 1ceeA13 PHE 82 HA -0.15 0.04 1.00 -0.75 4.62 4.76 1ceeA13 PHE 82 HB2 -0.02 -0.12 -0.12 -0.04 3.15 2.84 1ceeA13 PHE 82 HB3 -0.19 0.09 -0.14 -0.04 3.06 2.78 1ceeA13 PHE 82 HD2 0.07 0.18 0.01 -0.04 7.28 7.51 1ceeA13 PHE 82 HE2 0.25 0.03 -0.12 -0.04 7.38 7.50 1ceeA13 PHE 82 HZ 0.18 -0.02 -0.08 -0.04 7.32 7.36 1ceeA13 SER 83 H 0.07 0.10 0.14 -0.55 8.46 8.21 1ceeA13 SER 83 HA -0.10 0.05 0.39 -0.75 4.49 4.08 1ceeA13 SER 83 HB2 0.07 -0.00 0.13 -0.04 3.95 4.10 1ceeA13 SER 83 HB3 0.01 0.00 -0.05 -0.04 3.93 3.85 1ceeA13 VAL 84 H -0.17 0.60 0.39 -0.55 8.24 8.51 1ceeA13 VAL 84 HA -0.14 0.13 0.48 -0.75 4.13 3.84 1ceeA13 VAL 84 HB -0.09 0.08 0.11 -0.04 2.12 2.18 1ceeA13 VAL 84 HG13 -0.03 -0.02 0.04 -0.04 0.97 0.92 1ceeA13 VAL 84 HG23 -0.22 0.00 -0.09 -0.04 0.95 0.60 1ceeA13 VAL 85 H -0.03 0.06 -0.15 -0.55 8.24 7.56 1ceeA13 VAL 85 HA -0.01 0.17 0.55 -0.75 4.13 4.08 1ceeA13 VAL 85 HB 0.00 0.07 0.05 -0.04 2.12 2.20 1ceeA13 VAL 85 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1ceeA13 VAL 85 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.85 1ceeA13 SER 86 H 0.05 0.35 -0.90 -0.55 8.46 7.42 1ceeA13 SER 86 HA 0.05 0.25 0.79 -0.75 4.49 4.83 1ceeA13 SER 86 HB2 0.06 -0.06 -0.20 -0.04 3.95 3.71 1ceeA13 SER 86 HB3 0.12 -0.13 0.20 -0.04 3.93 4.08 1ceeA13 PRO 87 HA 0.06 0.10 0.36 -0.51 4.44 4.45 1ceeA13 PRO 87 HB2 0.05 0.07 0.02 -0.04 2.28 2.37 1ceeA13 PRO 87 HB3 -0.00 0.10 0.11 -0.04 2.02 2.19 1ceeA13 PRO 87 HG2 0.05 0.04 0.06 -0.04 2.03 2.13 1ceeA13 PRO 87 HG3 0.02 0.01 0.16 -0.04 2.03 2.18 1ceeA13 PRO 87 HD2 0.04 0.09 0.19 -0.04 3.68 3.96 1ceeA13 PRO 87 HD3 0.02 0.38 0.05 -0.04 3.65 4.06 1ceeA13 SER 88 H 0.11 0.03 -0.56 -0.55 8.46 7.50 1ceeA13 SER 88 HA 0.11 0.21 0.49 -0.75 4.49 4.55 1ceeA13 SER 88 HB2 0.11 0.05 -0.04 -0.04 3.95 4.03 1ceeA13 SER 88 HB3 0.08 0.10 0.04 -0.04 3.93 4.11 1ceeA13 SER 89 H 0.17 0.12 0.00 -0.55 8.46 8.21 1ceeA13 SER 89 HA 0.28 0.07 0.37 -0.75 4.49 4.45 1ceeA13 SER 89 HB2 0.26 0.20 0.20 -0.04 3.95 4.56 1ceeA13 SER 89 HB3 0.20 -0.03 0.11 -0.04 3.93 4.17 1ceeA13 PHE 90 H 0.36 0.37 -0.28 -0.55 8.34 8.24 1ceeA13 PHE 90 HA -0.41 0.04 0.41 -0.75 4.62 3.91 1ceeA13 PHE 90 HB2 0.24 0.02 0.01 -0.04 3.15 3.38 1ceeA13 PHE 90 HB3 0.11 0.06 0.03 -0.04 3.06 3.22 1ceeA13 PHE 90 HD2 -0.10 0.05 -0.21 -0.04 7.28 6.99 1ceeA13 PHE 90 HE2 -0.08 0.04 -0.22 -0.04 7.38 7.08 1ceeA13 PHE 90 HZ -0.07 0.05 -0.09 -0.04 7.32 7.17 1ceeA13 GLU 91 H 0.28 0.28 -0.36 -0.55 8.60 8.25 1ceeA13 GLU 91 HA 0.08 0.01 0.37 -0.75 4.29 4.00 1ceeA13 GLU 91 HB2 0.13 0.08 0.36 -0.04 2.09 2.62 1ceeA13 GLU 91 HB3 0.07 -0.04 0.03 -0.04 1.99 2.01 1ceeA13 GLU 91 HG2 0.25 -0.09 0.10 -0.04 2.34 2.56 1ceeA13 GLU 91 HG3 0.12 -0.01 0.07 -0.04 2.34 2.48 1ceeA13 ASN 92 H 0.11 0.29 -0.59 -0.55 8.53 7.79 1ceeA13 ASN 92 HA 0.01 0.33 0.52 -0.75 4.76 4.87 1ceeA13 ASN 92 HB2 0.30 0.03 0.08 -0.04 2.88 3.25 1ceeA13 ASN 92 HB3 0.14 -0.12 -0.12 -0.04 2.79 2.66 1ceeA13 ASN 92 HD21 0.06 -0.09 -0.07 -0.04 7.03 6.90 1ceeA13 ASN 92 HD22 0.00 0.00 -0.05 -0.04 7.74 7.65 1ceeA13 VAL 93 H 0.04 0.65 0.10 -0.55 8.24 8.48 1ceeA13 VAL 93 HA 0.21 -0.11 0.40 -0.75 4.13 3.87 1ceeA13 VAL 93 HB -0.63 0.12 0.25 -0.04 2.12 1.81 1ceeA13 VAL 93 HG13 -0.45 0.01 -0.03 -0.04 0.97 0.46 1ceeA13 VAL 93 HG23 -0.31 -0.04 -0.09 -0.04 0.95 0.47 1ceeA13 LYS 94 H -0.37 0.49 -0.29 -0.55 8.42 7.70 1ceeA13 LYS 94 HA -0.23 0.10 0.53 -0.75 4.32 3.96 1ceeA13 LYS 94 HB2 -0.22 0.01 0.02 -0.04 1.87 1.64 1ceeA13 LYS 94 HB3 -0.47 -0.05 0.06 -0.04 1.79 1.29 1ceeA13 LYS 94 HG2 -0.78 0.06 0.00 -0.04 1.46 0.70 1ceeA13 LYS 94 HG3 -0.25 0.09 -0.09 -0.04 1.46 1.17 1ceeA13 LYS 94 HD2 -0.10 0.07 -0.04 -0.04 1.69 1.58 1ceeA13 LYS 94 HD3 -0.15 -0.04 -0.04 -0.04 1.68 1.41 1ceeA13 LYS 94 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.89 1ceeA13 LYS 94 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.86 1ceeA13 GLU 95 H -0.10 0.05 -0.65 -0.55 8.60 7.36 1ceeA13 GLU 95 HA -0.09 0.13 0.77 -0.75 4.29 4.34 1ceeA13 GLU 95 HB2 -0.06 0.16 0.25 -0.04 2.09 2.39 1ceeA13 GLU 95 HB3 -0.06 -0.05 0.15 -0.04 1.99 1.99 1ceeA13 GLU 95 HG2 -0.07 0.01 -0.05 -0.04 2.34 2.19 1ceeA13 GLU 95 HG3 -0.10 -0.10 -0.75 -0.04 2.34 1.36 1ceeA13 LYS 96 H -0.08 0.06 -0.12 -0.55 8.42 7.72 1ceeA13 LYS 96 HA -0.18 0.04 0.37 -0.75 4.32 3.80 1ceeA13 LYS 96 HB2 -0.08 -0.01 -0.41 -0.04 1.87 1.33 1ceeA13 LYS 96 HB3 -0.47 -0.12 -0.15 -0.04 1.79 1.00 1ceeA13 LYS 96 HG2 -0.13 0.22 0.24 -0.04 1.46 1.75 1ceeA13 LYS 96 HG3 -0.19 -0.13 0.01 -0.04 1.46 1.10 1ceeA13 LYS 96 HD2 -0.34 -0.00 0.03 -0.04 1.69 1.33 1ceeA13 LYS 96 HD3 -0.18 0.02 0.04 -0.04 1.68 1.52 1ceeA13 LYS 96 HE2 -0.20 -0.02 -0.02 -0.04 2.99 2.71 1ceeA13 LYS 96 HE3 -0.45 -0.07 -0.07 -0.04 2.99 2.35 1ceeA13 TRP 97 H 0.15 0.37 -0.04 -0.55 7.97 7.91 1ceeA13 TRP 97 HA -0.10 0.13 0.53 -0.75 4.62 4.43 1ceeA13 TRP 97 HB2 -0.11 0.06 0.14 -0.04 3.23 3.27 1ceeA13 TRP 97 HB3 -0.07 0.04 -0.05 -0.04 3.23 3.10 1ceeA13 TRP 97 HD1 -0.08 0.03 -0.59 -0.04 7.22 6.54 1ceeA13 TRP 97 HE1 0.02 -0.05 -0.06 -0.04 10.20 10.07 1ceeA13 TRP 97 HE3 0.01 0.09 -0.12 -0.04 7.59 7.53 1ceeA13 TRP 97 HZ2 0.05 -0.14 -0.14 -0.04 7.44 7.17 1ceeA13 TRP 97 HZ3 0.08 0.08 -0.05 -0.04 7.13 7.20 1ceeA13 TRP 97 HH2 0.07 0.13 -0.26 -0.04 7.19 7.09 1ceeA13 VAL 98 H 0.03 0.33 0.11 -0.55 8.24 8.16 1ceeA13 VAL 98 HA -0.27 0.09 0.41 -0.75 4.13 3.60 1ceeA13 VAL 98 HB -0.16 0.07 0.16 -0.04 2.12 2.14 1ceeA13 VAL 98 HG13 -0.38 0.02 -0.09 -0.04 0.97 0.48 1ceeA13 VAL 98 HG23 -0.13 0.08 0.08 -0.04 0.95 0.94 1ceeA13 PRO 99 HA -0.16 0.10 0.29 -0.51 4.44 4.15 1ceeA13 PRO 99 HB2 -0.11 0.07 -0.16 -0.04 2.28 2.03 1ceeA13 PRO 99 HB3 -0.12 0.07 0.03 -0.04 2.02 1.96 1ceeA13 PRO 99 HG2 -0.12 0.05 -0.23 -0.04 2.03 1.68 1ceeA13 PRO 99 HG3 -0.11 0.11 -0.06 -0.04 2.03 1.93 1ceeA13 PRO 99 HD2 -0.10 -0.16 -0.13 -0.04 3.68 3.25 1ceeA13 PRO 99 HD3 -0.14 0.32 0.02 -0.04 3.65 3.81 1ceeA13 GLU 100 H -0.16 0.10 -1.10 -0.55 8.60 6.90 1ceeA13 GLU 100 HA -0.12 0.03 0.41 -0.75 4.29 3.86 1ceeA13 GLU 100 HB2 -0.19 0.17 0.23 -0.04 2.09 2.26 1ceeA13 GLU 100 HB3 -0.18 -0.06 -0.03 -0.04 1.99 1.67 1ceeA13 GLU 100 HG2 -0.20 0.02 0.04 -0.04 2.34 2.16 1ceeA13 GLU 100 HG3 -0.29 -0.11 0.02 -0.04 2.34 1.92 1ceeA13 ILE 101 H -0.26 0.51 -0.07 -0.55 8.25 7.88 1ceeA13 ILE 101 HA -0.24 0.08 0.71 -0.75 4.18 3.98 1ceeA13 ILE 101 HB -0.63 0.06 -0.04 -0.04 1.89 1.24 1ceeA13 ILE 101 HG12 -0.41 0.11 0.27 -0.04 1.49 1.43 1ceeA13 ILE 101 HG13 -0.58 0.08 0.12 -0.04 1.21 0.79 1ceeA13 ILE 101 HG23 -1.15 -0.02 -0.05 -0.04 0.93 -0.33 1ceeA13 ILE 101 HD13 -0.53 -0.02 -0.06 -0.04 0.88 0.23 1ceeA13 THR 102 H -0.26 0.61 0.00 -0.55 8.28 8.09 1ceeA13 THR 102 HA -0.03 0.13 0.05 -0.75 4.39 3.78 1ceeA13 THR 102 HB -0.10 0.00 0.01 -0.04 4.32 4.19 1ceeA13 THR 102 HG23 -0.34 -0.03 -0.22 -0.04 1.22 0.59 1ceeA13 HIS 103 H 0.00 0.17 -0.85 -0.55 8.41 7.18 1ceeA13 HIS 103 HA -0.02 0.06 0.46 -0.75 4.63 4.37 1ceeA13 HIS 103 HB2 -0.10 0.15 0.04 -0.04 3.26 3.32 1ceeA13 HIS 103 HB3 -0.09 0.04 -0.08 -0.04 3.20 3.02 1ceeA13 HIS 103 HD2 -0.01 0.03 0.08 -0.04 6.97 7.03 1ceeA13 HIS 103 HE1 -0.05 -0.06 -0.02 -0.04 7.75 7.59 1ceeA13 HIS 104 H 0.10 0.16 -0.25 -0.55 8.41 7.88 1ceeA13 HIS 104 HA 0.02 0.03 0.56 -0.75 4.63 4.49 1ceeA13 HIS 104 HB2 -0.08 0.03 0.22 -0.04 3.26 3.40 1ceeA13 HIS 104 HB3 0.01 0.02 -0.00 -0.04 3.20 3.19 1ceeA13 HIS 104 HD2 -0.00 0.03 0.06 -0.04 6.97 7.01 1ceeA13 HIS 104 HE1 0.13 -0.05 0.02 -0.04 7.75 7.81 1ceeA13 CYS 105 H 0.14 0.81 -0.18 -0.55 8.50 8.74 1ceeA13 CYS 105 HA 0.11 0.08 0.42 -0.75 4.58 4.44 1ceeA13 CYS 105 HB2 0.23 -0.03 -0.17 -0.04 2.97 2.95 1ceeA13 CYS 105 HB3 0.18 -0.19 0.10 -0.04 2.97 3.01 1ceeA13 PRO 106 HA 0.21 0.05 0.47 -0.51 4.44 4.67 1ceeA13 PRO 106 HB2 0.07 -0.03 0.11 -0.04 2.28 2.39 1ceeA13 PRO 106 HB3 0.03 0.09 0.17 -0.04 2.02 2.27 1ceeA13 PRO 106 HG2 0.06 -0.04 -0.03 -0.04 2.03 1.98 1ceeA13 PRO 106 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 1ceeA13 PRO 106 HD2 0.08 0.02 0.11 -0.04 3.68 3.85 1ceeA13 PRO 106 HD3 0.09 0.31 -0.00 -0.04 3.65 4.01 1ceeA13 LYS 107 H 0.13 -0.06 -0.56 -0.55 8.42 7.38 1ceeA13 LYS 107 HA 0.05 0.19 0.85 -0.75 4.32 4.65 1ceeA13 LYS 107 HB2 0.01 0.04 -0.10 -0.04 1.87 1.78 1ceeA13 LYS 107 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1ceeA13 LYS 107 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.40 1ceeA13 LYS 107 HG3 0.06 -0.06 -0.08 -0.04 1.46 1.34 1ceeA13 LYS 107 HD2 0.08 -0.09 0.01 -0.04 1.69 1.65 1ceeA13 LYS 107 HD3 0.04 0.08 -0.03 -0.04 1.68 1.73 1ceeA13 LYS 107 HE2 0.02 0.03 0.01 -0.04 2.99 3.02 1ceeA13 LYS 107 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 1ceeA13 THR 108 H 0.09 -0.10 -0.13 -0.55 8.28 7.60 1ceeA13 THR 108 HA -0.11 0.09 0.37 -0.75 4.39 3.99 1ceeA13 THR 108 HB 0.00 0.07 -0.09 -0.04 4.32 4.26 1ceeA13 THR 108 HG23 0.04 0.00 0.03 -0.04 1.22 1.25 1ceeA13 PRO 109 HA -0.50 0.14 0.54 -0.51 4.44 4.11 1ceeA13 PRO 109 HB2 -0.11 -0.23 -0.01 -0.04 2.28 1.89 1ceeA13 PRO 109 HB3 -0.14 0.17 0.16 -0.04 2.02 2.16 1ceeA13 PRO 109 HG2 -0.12 -0.31 0.33 -0.04 2.03 1.90 1ceeA13 PRO 109 HG3 -0.09 0.30 0.16 -0.04 2.03 2.36 1ceeA13 PRO 109 HD2 -0.15 0.02 0.13 -0.04 3.68 3.64 1ceeA13 PRO 109 HD3 -0.14 0.15 0.29 -0.04 3.65 3.91 1ceeA13 PHE 110 H -0.14 0.17 0.22 -0.55 8.34 8.04 1ceeA13 PHE 110 HA 0.17 0.07 0.99 -0.75 4.62 5.10 1ceeA13 PHE 110 HB2 0.05 -0.00 0.13 -0.04 3.15 3.29 1ceeA13 PHE 110 HB3 0.08 -0.04 0.02 -0.04 3.06 3.08 1ceeA13 PHE 110 HD2 0.16 0.01 -0.13 -0.04 7.28 7.28 1ceeA13 PHE 110 HE2 0.09 -0.02 -0.16 -0.04 7.38 7.25 1ceeA13 PHE 110 HZ 0.05 -0.07 -0.14 -0.04 7.32 7.12 1ceeA13 LEU 111 H 0.18 0.29 0.24 -0.55 8.37 8.54 1ceeA13 LEU 111 HA 0.09 0.07 0.63 -0.75 4.35 4.39 1ceeA13 LEU 111 HB2 0.04 0.01 0.01 -0.04 1.64 1.66 1ceeA13 LEU 111 HB3 0.04 -0.15 0.03 -0.04 1.64 1.53 1ceeA13 LEU 111 HG 0.02 0.04 -0.14 -0.04 1.64 1.52 1ceeA13 LEU 111 HD13 0.00 0.00 -0.32 -0.04 0.93 0.57 1ceeA13 LEU 111 HD23 -0.09 -0.04 -0.20 -0.04 0.89 0.53 1ceeA13 LEU 112 H 0.12 0.65 0.32 -0.55 8.37 8.92 1ceeA13 LEU 112 HA 0.14 0.18 1.02 -0.75 4.35 4.94 1ceeA13 LEU 112 HB2 0.12 0.08 0.05 -0.04 1.64 1.85 1ceeA13 LEU 112 HB3 0.29 -0.01 0.32 -0.04 1.64 2.20 1ceeA13 LEU 112 HG 0.53 -0.05 -0.13 -0.04 1.64 1.95 1ceeA13 LEU 112 HD13 -0.10 0.02 0.00 -0.04 0.93 0.81 1ceeA13 LEU 112 HD23 -0.05 -0.07 -0.04 -0.04 0.89 0.70 1ceeA13 VAL 113 H 0.11 0.20 0.01 -0.55 8.24 8.01 1ceeA13 VAL 113 HA -0.02 0.27 0.72 -0.75 4.13 4.35 1ceeA13 VAL 113 HB -0.02 -0.05 -0.45 -0.04 2.12 1.56 1ceeA13 VAL 113 HG13 -0.13 -0.04 -0.18 -0.04 0.97 0.58 1ceeA13 VAL 113 HG23 -0.08 -0.03 -0.25 -0.04 0.95 0.55 1ceeA13 GLY 114 H -0.12 0.33 0.39 -0.55 8.43 8.48 1ceeA13 GLY 114 HA2 -0.55 0.17 1.06 -0.51 4.01 4.18 1ceeA13 GLY 114 HA3 -0.24 0.05 0.39 -0.51 4.01 3.70 1ceeA13 THR 115 H -0.27 0.31 0.07 -0.55 8.28 7.84 1ceeA13 THR 115 HA -0.11 0.49 0.94 -0.75 4.39 4.95 1ceeA13 THR 115 HB -0.08 -0.04 -0.08 -0.04 4.32 4.08 1ceeA13 THR 115 HG23 -0.03 0.04 0.16 -0.04 1.22 1.35 1ceeA13 GLN 116 H -0.06 0.10 0.22 -0.55 8.47 8.18 1ceeA13 GLN 116 HA -0.04 -0.00 0.40 -0.75 4.36 3.96 1ceeA13 GLN 116 HB2 -0.06 0.00 -0.40 -0.04 2.15 1.65 1ceeA13 GLN 116 HB3 -0.05 -0.06 0.42 -0.04 2.02 2.29 1ceeA13 GLN 116 HG2 -0.01 0.08 0.01 -0.04 2.40 2.44 1ceeA13 GLN 116 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.37 1ceeA13 GLN 116 HE21 0.02 0.16 -0.13 -0.04 6.97 6.99 1ceeA13 GLN 116 HE22 0.02 0.06 -0.06 -0.04 7.69 7.66 1ceeA13 ILE 117 H -0.07 0.00 0.07 -0.55 8.25 7.71 1ceeA13 ILE 117 HA -0.06 0.27 0.60 -0.75 4.18 4.24 1ceeA13 ILE 117 HB -0.06 -0.02 -0.08 -0.04 1.89 1.69 1ceeA13 ILE 117 HG12 -0.09 0.12 -0.33 -0.04 1.49 1.16 1ceeA13 ILE 117 HG13 -0.08 -0.22 -0.20 -0.04 1.21 0.67 1ceeA13 ILE 117 HG23 -0.05 0.06 -0.08 -0.04 0.93 0.82 1ceeA13 ILE 117 HD13 -0.08 -0.02 -0.32 -0.04 0.88 0.42 1ceeA13 ASP 118 H -0.06 -0.06 0.05 -0.55 8.40 7.79 1ceeA13 ASP 118 HA -0.04 0.19 0.30 -0.75 4.63 4.32 1ceeA13 ASP 118 HB2 -0.05 0.16 -0.03 -0.04 2.71 2.75 1ceeA13 ASP 118 HB3 -0.07 0.03 0.06 -0.04 2.70 2.67 1ceeA13 LEU 119 H -0.03 -0.08 -0.73 -0.55 8.37 6.98 1ceeA13 LEU 119 HA -0.01 0.17 0.53 -0.75 4.35 4.28 1ceeA13 LEU 119 HB2 -0.02 0.02 -0.01 -0.04 1.64 1.59 1ceeA13 LEU 119 HB3 -0.01 0.08 -0.06 -0.04 1.64 1.61 1ceeA13 LEU 119 HG -0.01 -0.15 -0.08 -0.04 1.64 1.35 1ceeA13 LEU 119 HD13 0.00 0.01 -0.03 -0.04 0.93 0.88 1ceeA13 LEU 119 HD23 0.00 0.04 -0.05 -0.04 0.89 0.84 1ceeA13 ARG 120 H -0.03 0.13 -0.16 -0.55 8.46 7.85 1ceeA13 ARG 120 HA -0.02 0.06 0.33 -0.75 4.34 3.96 1ceeA13 ARG 120 HB2 -0.03 -0.01 0.13 -0.04 1.90 1.95 1ceeA13 ARG 120 HB3 -0.02 0.07 -0.03 -0.04 1.80 1.78 1ceeA13 ARG 120 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 1ceeA13 ARG 120 HG3 -0.02 -0.02 -0.08 -0.04 1.67 1.51 1ceeA13 ARG 120 HD2 -0.01 0.03 -0.14 -0.04 3.22 3.05 1ceeA13 ARG 120 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.07 1ceeA13 ASP 121 H -0.02 0.19 -0.72 -0.55 8.40 7.30 1ceeA13 ASP 121 HA -0.01 0.18 0.71 -0.75 4.63 4.75 1ceeA13 ASP 121 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.60 1ceeA13 ASP 121 HB3 -0.02 0.01 0.01 -0.04 2.70 2.66 1ceeA13 ASP 122 H -0.01 0.55 -0.55 -0.55 8.40 7.84 1ceeA13 ASP 122 HA -0.01 0.25 1.01 -0.75 4.63 5.12 1ceeA13 ASP 122 HB2 -0.01 0.19 0.28 -0.04 2.71 3.13 1ceeA13 ASP 122 HB3 -0.01 -0.25 0.25 -0.04 2.70 2.65 1ceeA13 PRO 123 HA -0.01 0.07 0.35 -0.51 4.44 4.35 1ceeA13 PRO 123 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.27 1ceeA13 PRO 123 HB3 -0.00 0.07 0.08 -0.04 2.02 2.12 1ceeA13 PRO 123 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 1ceeA13 PRO 123 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 1ceeA13 PRO 123 HD2 -0.01 0.10 0.22 -0.04 3.68 3.95 1ceeA13 PRO 123 HD3 -0.01 0.32 -0.14 -0.04 3.65 3.77 1ceeA13 SER 124 H -0.00 0.13 -0.49 -0.55 8.46 7.55 1ceeA13 SER 124 HA -0.00 0.11 0.34 -0.75 4.49 4.18 1ceeA13 SER 124 HB2 -0.00 0.02 -0.06 -0.04 3.95 3.87 1ceeA13 SER 124 HB3 0.00 0.05 0.06 -0.04 3.93 4.01 1ceeA13 THR 125 H -0.00 0.62 -0.18 -0.55 8.28 8.17 1ceeA13 THR 125 HA 0.00 0.16 0.83 -0.75 4.39 4.63 1ceeA13 THR 125 HB 0.00 -0.03 0.04 -0.04 4.32 4.29 1ceeA13 THR 125 HG23 0.00 -0.04 0.00 -0.04 1.22 1.14 1ceeA13 ILE 126 H -0.00 0.52 0.10 -0.55 8.25 8.32 1ceeA13 ILE 126 HA -0.00 0.05 0.37 -0.75 4.18 3.84 1ceeA13 ILE 126 HB -0.01 -0.04 0.07 -0.04 1.89 1.88 1ceeA13 ILE 126 HG12 -0.01 -0.00 0.03 -0.04 1.49 1.46 1ceeA13 ILE 126 HG13 -0.01 -0.01 0.00 -0.04 1.21 1.15 1ceeA13 ILE 126 HG23 -0.01 0.01 0.02 -0.04 0.93 0.90 1ceeA13 ILE 126 HD13 -0.01 -0.07 -0.35 -0.04 0.88 0.41 1ceeA13 GLU 127 H -0.00 0.71 -0.21 -0.55 8.60 8.55 1ceeA13 GLU 127 HA -0.00 0.07 0.54 -0.75 4.29 4.14 1ceeA13 GLU 127 HB2 -0.00 0.13 0.05 -0.04 2.09 2.23 1ceeA13 GLU 127 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 1ceeA13 GLU 127 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1ceeA13 GLU 127 HG3 -0.00 -0.08 0.06 -0.04 2.34 2.27 1ceeA13 LYS 128 H 0.00 0.08 -0.64 -0.55 8.42 7.31 1ceeA13 LYS 128 HA 0.00 0.06 0.48 -0.75 4.32 4.10 1ceeA13 LYS 128 HB2 0.00 0.28 0.31 -0.04 1.87 2.43 1ceeA13 LYS 128 HB3 0.00 0.06 0.31 -0.04 1.79 2.12 1ceeA13 LYS 128 HG2 0.01 -0.04 -0.14 -0.04 1.46 1.25 1ceeA13 LYS 128 HG3 0.01 -0.02 0.09 -0.04 1.46 1.50 1ceeA13 LYS 128 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 1ceeA13 LYS 128 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1ceeA13 LYS 128 HE2 0.01 0.02 0.07 -0.04 2.99 3.05 1ceeA13 LYS 128 HE3 0.01 0.03 0.04 -0.04 2.99 3.02 1ceeA13 LEU 129 H 0.00 0.53 -0.08 -0.55 8.37 8.28 1ceeA13 LEU 129 HA 0.01 0.13 0.90 -0.75 4.35 4.63 1ceeA13 LEU 129 HB2 0.01 -0.11 0.07 -0.04 1.64 1.57 1ceeA13 LEU 129 HB3 0.01 -0.01 0.04 -0.04 1.64 1.65 1ceeA13 LEU 129 HG 0.00 0.27 0.06 -0.04 1.64 1.93 1ceeA13 LEU 129 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1ceeA13 LEU 129 HD23 0.01 -0.05 -0.15 -0.04 0.89 0.66 1ceeA13 ALA 130 H 0.00 0.30 -0.15 -0.55 8.40 8.01 1ceeA13 ALA 130 HA -0.00 0.09 0.40 -0.75 4.34 4.08 1ceeA13 ALA 130 HB3 -0.00 0.00 0.19 -0.04 1.41 1.56 1ceeA13 LYS 131 H 0.00 0.10 -0.84 -0.55 8.42 7.13 1ceeA13 LYS 131 HA 0.00 0.16 0.72 -0.75 4.32 4.45 1ceeA13 LYS 131 HB2 0.00 0.10 0.01 -0.04 1.87 1.94 1ceeA13 LYS 131 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 1ceeA13 LYS 131 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1ceeA13 LYS 131 HG3 0.00 -0.01 -0.11 -0.04 1.46 1.30 1ceeA13 LYS 131 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1ceeA13 LYS 131 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.59 1ceeA13 LYS 131 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1ceeA13 LYS 131 HE3 0.00 0.15 0.02 -0.04 2.99 3.12 1ceeA13 ASN 132 H 0.01 0.07 -0.07 -0.55 8.53 7.98 1ceeA13 ASN 132 HA 0.01 0.10 0.62 -0.75 4.76 4.74 1ceeA13 ASN 132 HB2 0.01 -0.07 0.26 -0.04 2.88 3.04 1ceeA13 ASN 132 HB3 0.01 -0.04 0.09 -0.04 2.79 2.81 1ceeA13 ASN 132 HD21 0.01 0.37 0.33 -0.04 7.03 7.69 1ceeA13 ASN 132 HD22 0.01 -0.07 0.07 -0.04 7.74 7.71 1ceeA13 LYS 133 H 0.01 0.50 -0.22 -0.55 8.42 8.15 1ceeA13 LYS 133 HA 0.00 0.06 0.14 -0.75 4.32 3.77 1ceeA13 LYS 133 HB2 0.01 0.16 0.45 -0.04 1.87 2.45 1ceeA13 LYS 133 HB3 0.01 -0.09 0.18 -0.04 1.79 1.84 1ceeA13 LYS 133 HG2 0.01 -0.08 -0.07 -0.04 1.46 1.28 1ceeA13 LYS 133 HG3 0.01 0.05 -0.51 -0.04 1.46 0.96 1ceeA13 LYS 133 HD2 0.01 -0.08 -0.05 -0.04 1.69 1.52 1ceeA13 LYS 133 HD3 0.01 0.13 -0.15 -0.04 1.68 1.63 1ceeA13 LYS 133 HE2 0.01 -0.08 0.04 -0.04 2.99 2.92 1ceeA13 LYS 133 HE3 0.01 -0.09 0.02 -0.04 2.99 2.89 1ceeA13 GLN 134 H 0.01 0.31 -0.01 -0.55 8.47 8.23 1ceeA13 GLN 134 HA 0.01 0.16 0.88 -0.75 4.36 4.66 1ceeA13 GLN 134 HB2 0.01 -0.03 0.00 -0.04 2.15 2.10 1ceeA13 GLN 134 HB3 0.01 0.01 -0.10 -0.04 2.02 1.91 1ceeA13 GLN 134 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 1ceeA13 GLN 134 HG3 0.02 0.07 0.01 -0.04 2.39 2.45 1ceeA13 GLN 134 HE21 0.04 -0.07 -0.00 -0.04 6.97 6.90 1ceeA13 GLN 134 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 1ceeA13 LYS 135 H -0.00 0.16 0.11 -0.55 8.42 8.14 1ceeA13 LYS 135 HA -0.01 0.20 0.80 -0.75 4.32 4.56 1ceeA13 LYS 135 HB2 -0.03 0.10 -0.03 -0.04 1.87 1.87 1ceeA13 LYS 135 HB3 -0.02 0.06 -0.11 -0.04 1.79 1.69 1ceeA13 LYS 135 HG2 -0.02 -0.11 0.05 -0.04 1.46 1.33 1ceeA13 LYS 135 HG3 -0.04 0.01 -0.08 -0.04 1.46 1.30 1ceeA13 LYS 135 HD2 -0.02 -0.00 -0.10 -0.04 1.69 1.53 1ceeA13 LYS 135 HD3 -0.01 0.03 -0.38 -0.04 1.68 1.28 1ceeA13 LYS 135 HE2 0.00 0.08 -0.05 -0.04 2.99 2.98 1ceeA13 LYS 135 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1ceeA13 PRO 136 HA -0.02 0.17 0.65 -0.51 4.44 4.73 1ceeA13 PRO 136 HB2 -0.02 0.05 -0.12 -0.04 2.28 2.15 1ceeA13 PRO 136 HB3 -0.02 -0.08 0.00 -0.04 2.02 1.89 1ceeA13 PRO 136 HG2 -0.02 0.02 0.01 -0.04 2.03 1.99 1ceeA13 PRO 136 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 1ceeA13 PRO 136 HD2 -0.02 0.11 0.20 -0.04 3.68 3.93 1ceeA13 PRO 136 HD3 -0.01 0.15 0.17 -0.04 3.65 3.91 1ceeA13 ILE 137 H -0.03 0.75 0.33 -0.55 8.25 8.74 1ceeA13 ILE 137 HA -0.18 0.07 0.68 -0.75 4.18 4.00 1ceeA13 ILE 137 HB 0.08 -0.07 0.15 -0.04 1.89 2.00 1ceeA13 ILE 137 HG12 0.03 0.19 0.09 -0.04 1.49 1.76 1ceeA13 ILE 137 HG13 0.15 -0.05 -0.03 -0.04 1.21 1.24 1ceeA13 ILE 137 HG23 -0.32 -0.00 -0.10 -0.04 0.93 0.46 1ceeA13 ILE 137 HD13 -0.43 -0.01 -0.22 -0.04 0.88 0.19 1ceeA13 THR 138 H -0.09 0.15 0.15 -0.55 8.28 7.94 1ceeA13 THR 138 HA 0.00 0.17 0.43 -0.75 4.39 4.24 1ceeA13 THR 138 HB -0.00 0.05 0.12 -0.04 4.32 4.45 1ceeA13 THR 138 HG23 -0.04 0.05 0.06 -0.04 1.22 1.25 1ceeA13 PRO 139 HA 0.32 0.10 0.32 -0.51 4.44 4.68 1ceeA13 PRO 139 HB2 0.09 0.01 0.05 -0.04 2.28 2.40 1ceeA13 PRO 139 HB3 0.18 0.07 0.07 -0.04 2.02 2.31 1ceeA13 PRO 139 HG2 0.05 0.07 0.08 -0.04 2.03 2.19 1ceeA13 PRO 139 HG3 0.08 0.06 0.08 -0.04 2.03 2.21 1ceeA13 PRO 139 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 1ceeA13 PRO 139 HD3 0.04 0.20 0.20 -0.04 3.65 4.05 1ceeA13 GLU 140 H 0.03 0.12 -0.22 -0.55 8.60 7.99 1ceeA13 GLU 140 HA 0.02 0.11 0.34 -0.75 4.29 4.01 1ceeA13 GLU 140 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 1ceeA13 GLU 140 HB3 0.00 -0.01 0.06 -0.04 1.99 2.01 1ceeA13 GLU 140 HG2 0.01 0.03 -0.04 -0.04 2.34 2.31 1ceeA13 GLU 140 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1ceeA13 THR 141 H -0.02 0.07 -0.09 -0.55 8.28 7.69 1ceeA13 THR 141 HA 0.03 0.05 0.29 -0.75 4.39 4.01 1ceeA13 THR 141 HB -0.13 0.06 0.00 -0.04 4.32 4.21 1ceeA13 THR 141 HG23 -0.10 0.02 -0.00 -0.04 1.22 1.09 1ceeA13 ALA 142 H -0.07 0.35 -0.59 -0.55 8.40 7.54 1ceeA13 ALA 142 HA 0.09 0.03 0.44 -0.75 4.34 4.15 1ceeA13 ALA 142 HB3 -0.55 0.02 -0.03 -0.04 1.41 0.80 1ceeA13 GLU 143 H -0.32 0.67 0.10 -0.55 8.60 8.50 1ceeA13 GLU 143 HA -0.06 -0.02 0.39 -0.75 4.29 3.84 1ceeA13 GLU 143 HB2 0.06 0.12 0.17 -0.04 2.09 2.40 1ceeA13 GLU 143 HB3 0.01 -0.05 0.17 -0.04 1.99 2.08 1ceeA13 GLU 143 HG2 0.13 -0.02 0.04 -0.04 2.34 2.45 1ceeA13 GLU 143 HG3 0.13 -0.03 0.00 -0.04 2.34 2.40 1ceeA13 LYS 144 H -0.03 0.65 -0.07 -0.55 8.42 8.41 1ceeA13 LYS 144 HA -0.00 0.02 0.29 -0.75 4.32 3.88 1ceeA13 LYS 144 HB2 0.00 -0.06 0.01 -0.04 1.87 1.78 1ceeA13 LYS 144 HB3 0.01 0.14 0.05 -0.04 1.79 1.95 1ceeA13 LYS 144 HG2 -0.00 0.03 -0.19 -0.04 1.46 1.26 1ceeA13 LYS 144 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.40 1ceeA13 LYS 144 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1ceeA13 LYS 144 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 1ceeA13 LYS 144 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1ceeA13 LYS 144 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 1ceeA13 LEU 145 H -0.04 0.39 -0.33 -0.55 8.37 7.85 1ceeA13 LEU 145 HA -0.08 -0.01 0.45 -0.75 4.35 3.95 1ceeA13 LEU 145 HB2 -0.14 0.21 0.23 -0.04 1.64 1.89 1ceeA13 LEU 145 HB3 -0.21 -0.02 -0.02 -0.04 1.64 1.36 1ceeA13 LEU 145 HG -0.26 -0.01 0.05 -0.04 1.64 1.38 1ceeA13 LEU 145 HD13 -0.01 0.07 0.04 -0.04 0.93 0.99 1ceeA13 LEU 145 HD23 -0.93 -0.03 -0.02 -0.04 0.89 -0.13 1ceeA13 ALA 146 H -0.06 0.55 -0.09 -0.55 8.40 8.25 1ceeA13 ALA 146 HA 0.04 -0.03 0.30 -0.75 4.34 3.89 1ceeA13 ALA 146 HB3 0.09 -0.01 -0.05 -0.04 1.41 1.41 1ceeA13 ARG 147 H 0.00 0.35 -0.62 -0.55 8.46 7.64 1ceeA13 ARG 147 HA 0.03 0.19 0.73 -0.75 4.34 4.54 1ceeA13 ARG 147 HB2 0.01 0.04 0.11 -0.04 1.90 2.03 1ceeA13 ARG 147 HB3 0.01 -0.05 -0.04 -0.04 1.80 1.69 1ceeA13 ARG 147 HG2 0.03 0.10 -0.05 -0.04 1.67 1.72 1ceeA13 ARG 147 HG3 0.03 -0.07 -0.09 -0.04 1.67 1.50 1ceeA13 ARG 147 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1ceeA13 ARG 147 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 1ceeA13 ASP 148 H -0.01 0.66 0.27 -0.55 8.40 8.77 1ceeA13 ASP 148 HA -0.01 0.03 0.50 -0.75 4.63 4.40 1ceeA13 ASP 148 HB2 -0.03 0.04 0.07 -0.04 2.71 2.75 1ceeA13 ASP 148 HB3 -0.05 0.01 0.07 -0.04 2.70 2.68 1ceeA13 LEU 149 H -0.02 0.90 -0.03 -0.55 8.37 8.67 1ceeA13 LEU 149 HA -0.05 0.14 0.68 -0.75 4.35 4.37 1ceeA13 LEU 149 HB2 -0.03 -0.01 0.01 -0.04 1.64 1.57 1ceeA13 LEU 149 HB3 -0.11 -0.04 0.14 -0.04 1.64 1.59 1ceeA13 LEU 149 HG -0.10 -0.01 0.06 -0.04 1.64 1.56 1ceeA13 LEU 149 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.61 1ceeA13 LEU 149 HD23 -0.13 -0.01 0.04 -0.04 0.89 0.75 1ceeA13 LYS 150 H 0.03 0.29 -0.84 -0.55 8.42 7.34 1ceeA13 LYS 150 HA 0.06 0.06 0.27 -0.75 4.32 3.96 1ceeA13 LYS 150 HB2 0.16 0.11 -0.28 -0.04 1.87 1.82 1ceeA13 LYS 150 HB3 0.12 -0.02 0.18 -0.04 1.79 2.04 1ceeA13 LYS 150 HG2 0.06 -0.04 0.01 -0.04 1.46 1.45 1ceeA13 LYS 150 HG3 0.04 0.05 0.03 -0.04 1.46 1.54 1ceeA13 LYS 150 HD2 0.03 -0.04 -0.29 -0.04 1.69 1.35 1ceeA13 LYS 150 HD3 0.05 -0.01 -0.07 -0.04 1.68 1.61 1ceeA13 LYS 150 HE2 0.01 0.14 0.04 -0.04 2.99 3.14 1ceeA13 LYS 150 HE3 0.01 -0.07 0.02 -0.04 2.99 2.90 1ceeA13 ALA 151 H 0.09 -0.03 -0.61 -0.55 8.40 7.30 1ceeA13 ALA 151 HA 0.25 0.03 0.59 -0.75 4.34 4.46 1ceeA13 ALA 151 HB3 0.11 -0.08 0.08 -0.04 1.41 1.48 1ceeA13 VAL 152 H 0.09 0.16 0.24 -0.55 8.24 8.18 1ceeA13 VAL 152 HA 0.03 0.11 0.37 -0.75 4.13 3.88 1ceeA13 VAL 152 HB 0.01 0.02 -0.00 -0.04 2.12 2.11 1ceeA13 VAL 152 HG13 -0.04 0.01 0.10 -0.04 0.97 1.01 1ceeA13 VAL 152 HG23 0.04 0.02 -0.29 -0.04 0.95 0.68 1ceeA13 LYS 153 H 0.08 0.14 -0.22 -0.55 8.42 7.87 1ceeA13 LYS 153 HA 0.08 0.14 0.28 -0.75 4.32 4.07 1ceeA13 LYS 153 HB2 0.03 0.00 -0.55 -0.04 1.87 1.31 1ceeA13 LYS 153 HB3 0.04 -0.07 -0.13 -0.04 1.79 1.59 1ceeA13 LYS 153 HG2 0.04 0.31 0.28 -0.04 1.46 2.06 1ceeA13 LYS 153 HG3 0.03 -0.07 0.03 -0.04 1.46 1.41 1ceeA13 LYS 153 HD2 0.06 -0.01 0.12 -0.04 1.69 1.82 1ceeA13 LYS 153 HD3 0.08 0.02 0.14 -0.04 1.68 1.87 1ceeA13 LYS 153 HE2 0.04 0.05 0.03 -0.04 2.99 3.08 1ceeA13 LYS 153 HE3 0.03 -0.00 0.03 -0.04 2.99 3.01 1ceeA13 TYR 154 H 0.15 0.19 0.14 -0.55 8.29 8.22 1ceeA13 TYR 154 HA 0.06 0.28 1.07 -0.75 4.56 5.22 1ceeA13 TYR 154 HB2 0.07 0.07 -0.03 -0.04 3.06 3.13 1ceeA13 TYR 154 HB3 0.05 -0.04 0.12 -0.04 2.98 3.06 1ceeA13 TYR 154 HD2 0.10 0.13 0.00 -0.04 7.15 7.34 1ceeA13 TYR 154 HE2 0.13 -0.06 -0.11 -0.04 6.85 6.76 1ceeA13 VAL 155 H -0.12 0.95 0.32 -0.55 8.24 8.85 1ceeA13 VAL 155 HA -0.38 0.13 0.79 -0.75 4.13 3.91 1ceeA13 VAL 155 HB -0.16 -0.03 -0.12 -0.04 2.12 1.76 1ceeA13 VAL 155 HG13 -0.09 0.04 -0.43 -0.04 0.97 0.45 1ceeA13 VAL 155 HG23 -0.11 -0.03 -0.20 -0.04 0.95 0.57 1ceeA13 GLU 156 H -0.30 0.23 0.10 -0.55 8.60 8.09 1ceeA13 GLU 156 HA -0.20 0.12 1.14 -0.75 4.29 4.59 1ceeA13 GLU 156 HB2 -0.30 0.00 -0.06 -0.04 2.09 1.69 1ceeA13 GLU 156 HB3 -0.14 -0.06 0.04 -0.04 1.99 1.79 1ceeA13 GLU 156 HG2 -0.12 -0.05 -0.11 -0.04 2.34 2.02 1ceeA13 GLU 156 HG3 -0.13 -0.04 0.06 -0.04 2.34 2.18 1ceeA13 CYS 157 H -0.13 0.49 0.22 -0.55 8.50 8.53 1ceeA13 CYS 157 HA -0.08 0.27 0.81 -0.75 4.58 4.83 1ceeA13 CYS 157 HB2 -0.04 -0.11 -0.16 -0.04 2.97 2.61 1ceeA13 CYS 157 HB3 -0.08 0.25 -0.37 -0.04 2.97 2.73 1ceeA13 SER 158 H -0.05 0.24 0.21 -0.55 8.46 8.31 1ceeA13 SER 158 HA -0.05 0.17 0.90 -0.75 4.49 4.76 1ceeA13 SER 158 HB2 -0.07 -0.19 0.17 -0.04 3.95 3.82 1ceeA13 SER 158 HB3 -0.08 0.09 0.12 -0.04 3.93 4.02 1ceeA13 ALA 159 H -0.03 0.13 0.17 -0.55 8.40 8.12 1ceeA13 ALA 159 HA 0.02 0.23 0.51 -0.75 4.34 4.35 1ceeA13 ALA 159 HB3 0.24 0.06 -0.15 -0.04 1.41 1.52 1ceeA13 LEU 160 H -0.34 -0.14 -0.00 -0.55 8.37 7.34 1ceeA13 LEU 160 HA -1.23 0.27 0.53 -0.75 4.35 3.16 1ceeA13 LEU 160 HB2 -0.72 0.08 0.08 -0.04 1.64 1.04 1ceeA13 LEU 160 HB3 -0.30 -0.25 0.12 -0.04 1.64 1.17 1ceeA13 LEU 160 HG -0.18 0.02 -0.02 -0.04 1.64 1.42 1ceeA13 LEU 160 HD13 -0.14 -0.02 -0.30 -0.04 0.93 0.42 1ceeA13 LEU 160 HD23 -0.31 0.04 0.03 -0.04 0.89 0.61 1ceeA13 THR 161 H -0.19 -0.23 -0.13 -0.55 8.28 7.18 1ceeA13 THR 161 HA -0.10 0.29 0.59 -0.75 4.39 4.42 1ceeA13 THR 161 HB -0.08 -0.20 0.03 -0.04 4.32 4.03 1ceeA13 THR 161 HG23 -0.06 0.06 -0.01 -0.04 1.22 1.17 1ceeA13 GLN 162 H -0.10 0.04 -0.27 -0.55 8.47 7.59 1ceeA13 GLN 162 HA -0.02 0.16 0.35 -0.75 4.36 4.10 1ceeA13 GLN 162 HB2 -0.02 0.17 0.18 -0.04 2.15 2.44 1ceeA13 GLN 162 HB3 0.01 -0.04 0.12 -0.04 2.02 2.06 1ceeA13 GLN 162 HG2 -0.03 0.09 -0.21 -0.04 2.40 2.21 1ceeA13 GLN 162 HG3 -0.07 -0.03 -1.03 -0.04 2.39 1.22 1ceeA13 GLN 162 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.85 1ceeA13 GLN 162 HE22 0.01 0.08 -0.00 -0.04 7.69 7.74 1ceeA13 LYS 163 H -0.05 -0.15 -0.19 -0.55 8.42 7.48 1ceeA13 LYS 163 HA -0.03 0.15 0.44 -0.75 4.32 4.12 1ceeA13 LYS 163 HB2 -0.05 -0.09 0.03 -0.04 1.87 1.72 1ceeA13 LYS 163 HB3 -0.06 0.01 0.11 -0.04 1.79 1.80 1ceeA13 LYS 163 HG2 -0.04 0.03 0.03 -0.04 1.46 1.43 1ceeA13 LYS 163 HG3 -0.04 0.01 -0.02 -0.04 1.46 1.37 1ceeA13 LYS 163 HD2 -0.05 -0.04 -0.06 -0.04 1.69 1.50 1ceeA13 LYS 163 HD3 -0.08 0.20 -0.08 -0.04 1.68 1.68 1ceeA13 LYS 163 HE2 -0.06 0.00 -0.08 -0.04 2.99 2.81 1ceeA13 LYS 163 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 1ceeA13 GLY 164 H -0.02 0.24 0.27 -0.55 8.43 8.38 1ceeA13 GLY 164 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1ceeA13 GLY 164 HA3 -0.04 0.13 0.35 -0.51 4.01 3.93 1ceeA13 LEU 165 H 0.01 0.36 -0.85 -0.55 8.37 7.33 1ceeA13 LEU 165 HA 0.02 0.00 0.16 -0.75 4.35 3.78 1ceeA13 LEU 165 HB2 0.04 -0.09 -0.10 -0.04 1.64 1.45 1ceeA13 LEU 165 HB3 0.08 0.05 -0.01 -0.04 1.64 1.73 1ceeA13 LEU 165 HG 0.22 0.04 -0.31 -0.04 1.64 1.54 1ceeA13 LEU 165 HD13 0.13 -0.03 -0.16 -0.04 0.93 0.83 1ceeA13 LEU 165 HD23 0.10 0.02 -0.35 -0.04 0.89 0.62 1ceeA13 LYS 166 H 0.09 0.10 -0.24 -0.55 8.42 7.82 1ceeA13 LYS 166 HA 0.27 0.15 0.47 -0.75 4.32 4.46 1ceeA13 LYS 166 HB2 0.16 0.07 0.06 -0.04 1.87 2.12 1ceeA13 LYS 166 HB3 0.10 -0.04 0.02 -0.04 1.79 1.83 1ceeA13 LYS 166 HG2 0.28 -0.06 -0.08 -0.04 1.46 1.57 1ceeA13 LYS 166 HG3 0.21 0.11 0.00 -0.04 1.46 1.74 1ceeA13 LYS 166 HD2 0.07 -0.04 -0.08 -0.04 1.69 1.60 1ceeA13 LYS 166 HD3 0.09 0.01 -0.09 -0.04 1.68 1.65 1ceeA13 LYS 166 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1ceeA13 LYS 166 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 1ceeA13 ASN 167 H 0.04 0.01 -0.20 -0.55 8.53 7.84 1ceeA13 ASN 167 HA 0.03 0.07 0.27 -0.75 4.76 4.38 1ceeA13 ASN 167 HB2 -0.01 -0.09 0.12 -0.04 2.88 2.86 1ceeA13 ASN 167 HB3 -0.03 0.07 -0.08 -0.04 2.79 2.71 1ceeA13 ASN 167 HD21 0.01 -0.12 0.05 -0.04 7.03 6.94 1ceeA13 ASN 167 HD22 0.01 0.06 0.02 -0.04 7.74 7.78 1ceeA13 VAL 168 H -0.04 0.46 -0.60 -0.55 8.24 7.50 1ceeA13 VAL 168 HA -0.12 0.05 0.27 -0.75 4.13 3.58 1ceeA13 VAL 168 HB -0.27 0.09 0.02 -0.04 2.12 1.93 1ceeA13 VAL 168 HG13 -0.33 -0.03 -0.22 -0.04 0.97 0.35 1ceeA13 VAL 168 HG23 -0.12 -0.04 -0.20 -0.04 0.95 0.55 1ceeA13 PHE 169 H -0.14 0.35 -0.06 -0.55 8.34 7.94 1ceeA13 PHE 169 HA -0.16 -0.02 0.33 -0.75 4.62 4.02 1ceeA13 PHE 169 HB2 -0.97 0.13 0.09 -0.04 3.15 2.36 1ceeA13 PHE 169 HB3 -0.24 -0.01 -0.04 -0.04 3.06 2.74 1ceeA13 PHE 169 HD2 -0.53 0.15 0.02 -0.04 7.28 6.88 1ceeA13 PHE 169 HE2 -0.09 -0.02 -0.14 -0.04 7.38 7.09 1ceeA13 PHE 169 HZ -0.02 -0.04 -0.13 -0.04 7.32 7.09 1ceeA13 ASP 170 H 0.06 0.46 -0.55 -0.55 8.40 7.83 1ceeA13 ASP 170 HA 0.10 0.00 0.34 -0.75 4.63 4.31 1ceeA13 ASP 170 HB2 0.07 0.08 -0.02 -0.04 2.71 2.80 1ceeA13 ASP 170 HB3 0.04 0.06 -0.10 -0.04 2.70 2.65 1ceeA13 GLU 171 H -0.01 0.45 -0.40 -0.55 8.60 8.09 1ceeA13 GLU 171 HA 0.00 0.10 0.49 -0.75 4.29 4.13 1ceeA13 GLU 171 HB2 -0.04 0.15 0.14 -0.04 2.09 2.29 1ceeA13 GLU 171 HB3 -0.01 -0.05 -0.16 -0.04 1.99 1.72 1ceeA13 GLU 171 HG2 -0.00 -0.00 -0.07 -0.04 2.34 2.22 1ceeA13 GLU 171 HG3 -0.02 0.03 -0.07 -0.04 2.34 2.24 1ceeA13 ALA 172 H -0.03 0.35 -0.16 -0.55 8.40 8.02 1ceeA13 ALA 172 HA -0.01 0.05 0.30 -0.75 4.34 3.93 1ceeA13 ALA 172 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 1ceeA13 ILE 173 H 0.07 0.42 -0.07 -0.55 8.25 8.12 1ceeA13 ILE 173 HA 0.06 0.04 0.29 -0.75 4.18 3.82 1ceeA13 ILE 173 HB 0.08 0.03 0.04 -0.04 1.89 1.99 1ceeA13 ILE 173 HG12 0.13 -0.03 -0.05 -0.04 1.49 1.50 1ceeA13 ILE 173 HG13 0.15 0.06 0.03 -0.04 1.21 1.41 1ceeA13 ILE 173 HG23 0.09 0.00 -0.17 -0.04 0.93 0.81 1ceeA13 ILE 173 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 1ceeA13 LEU 174 H 0.03 0.25 -0.34 -0.55 8.37 7.77 1ceeA13 LEU 174 HA 0.00 -0.04 0.26 -0.75 4.35 3.82 1ceeA13 LEU 174 HB2 0.00 -0.08 0.10 -0.04 1.64 1.62 1ceeA13 LEU 174 HB3 0.01 0.12 0.12 -0.04 1.64 1.85 1ceeA13 LEU 174 HG 0.00 0.11 -0.30 -0.04 1.64 1.41 1ceeA13 LEU 174 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1ceeA13 LEU 174 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1ceeA13 ALA 175 H 0.01 0.14 -0.86 -0.55 8.40 7.15 1ceeA13 ALA 175 HA -0.01 0.05 0.61 -0.75 4.34 4.24 1ceeA13 ALA 175 HB3 -0.01 -0.05 0.11 -0.04 1.41 1.42 1ceeA13 ALA 176 H -0.00 0.69 0.22 -0.55 8.40 8.76 1ceeA13 ALA 176 HA -0.05 0.36 0.50 -0.75 4.34 4.39 1ceeA13 ALA 176 HB3 -0.01 -0.11 -0.10 -0.04 1.41 1.16 1ceeA13 LEU 177 H 0.02 0.50 -0.25 -0.55 8.37 8.09 1ceeA13 LEU 177 HA 0.03 0.05 0.54 -0.75 4.35 4.22 1ceeA13 LEU 177 HB2 0.03 0.08 -0.04 -0.04 1.64 1.67 1ceeA13 LEU 177 HB3 0.04 -0.11 0.10 -0.04 1.64 1.63 1ceeA13 LEU 177 HG 0.09 -0.05 -0.09 -0.04 1.64 1.55 1ceeA13 LEU 177 HD13 0.14 -0.03 -0.14 -0.04 0.93 0.86 1ceeA13 LEU 177 HD23 0.12 0.01 -0.02 -0.04 0.89 0.96 1ceeA13 GLU 178 H 0.02 0.15 0.18 -0.55 8.60 8.41 1ceeA13 GLU 178 HA -0.00 0.17 0.50 -0.75 4.29 4.21 1ceeA13 GLU 178 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 1ceeA13 GLU 178 HB3 -0.01 0.27 -0.36 -0.04 1.99 1.85 1ceeA13 GLU 178 HG2 0.01 -0.12 -0.16 -0.04 2.34 2.03 1ceeA13 GLU 178 HG3 0.00 -0.06 -0.15 -0.04 2.34 2.09 1ceeA13 PRO 179 HA 0.01 0.04 0.16 -0.51 4.44 4.14 1ceeA13 PRO 179 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1ceeA13 PRO 179 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1ceeA13 PRO 179 HG2 0.00 0.05 0.05 -0.04 2.03 2.10 1ceeA13 PRO 179 HG3 0.00 0.03 0.08 -0.04 2.03 2.09 1ceeA13 PRO 179 HD2 -0.00 0.20 0.23 -0.04 3.68 4.06 1ceeA13 PRO 179 HD3 -0.00 0.12 0.14 -0.04 3.65 3.86