============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 1 0.840 -7.440 -8.875 16.449 -99.200 -91.000 PHE 4 1.000 -9.284 4.601 17.049 -99.200 -91.000 TRP 10 1.040 -11.319 3.800 0.246 -99.200 -91.000 TRP6 10 1.020 -10.591 6.062 0.567 -99.200 -91.000 TYR 17 0.840 -4.593 3.774 -9.538 -99.200 -91.000 TYR 22 0.840 3.413 9.918 -12.250 -99.200 -91.000 HIS 28 0.900 6.159 9.042 -16.866 -99.200 -91.000 TRP 42 1.040 -3.797 -4.966 -1.321 -99.200 -91.000 TRP6 42 1.020 -4.716 -5.278 0.872 -99.200 -91.000 HIS 49 0.900 -14.817 -4.983 -9.157 -99.200 -91.000 PHE 50 1.000 -8.874 -1.950 -6.291 -99.200 -91.000 TRP 55 1.040 -10.719 18.015 -13.150 -99.200 -91.000 TRP6 55 1.020 -11.431 18.010 -15.442 -99.200 -91.000 PHE 64 1.000 6.383 7.704 -5.725 -99.200 -91.000 HIS 69 0.900 5.992 14.869 2.775 -99.200 -91.000 TYR 73 0.840 2.711 14.043 11.445 -99.200 -91.000 PHE 75 1.000 7.927 10.488 3.613 -99.200 -91.000 HIS 84 0.900 4.204 9.905 5.282 -99.200 -91.000 PHE 86 1.000 -1.418 10.700 4.692 -99.200 -91.000 HIS 97 0.900 1.955 12.367 0.867 -99.200 -91.000 PHE 98 1.000 5.112 4.981 -1.840 -99.200 -91.000 TRP 104 1.040 11.457 4.612 -4.120 -99.200 -91.000 TRP6 104 1.020 10.357 3.514 -2.293 -99.200 -91.000 PHE 114 1.000 5.956 2.114 -6.989 -99.200 -91.000 TYR 116 0.840 7.122 -6.533 0.705 -99.200 -91.000 HIS 120 0.900 3.489 -1.928 4.707 -99.200 -91.000 HIS 124 0.900 -1.154 -0.094 6.466 -99.200 -91.000 HIS 130 0.900 1.283 -1.416 9.935 -99.200 -91.000 TYR 139 0.840 8.862 -7.106 10.160 -99.200 -91.000 TYR 142 0.840 11.913 -2.960 3.119 -99.200 -91.000 PHE 150 1.000 4.731 -8.034 -3.717 -99.200 -91.000 TYR 164 0.840 -14.438 -6.429 2.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddyA13 TYR 1 HA 0.01 -0.02 0.14 -0.75 4.56 3.94 2ddyA13 TYR 1 HB2 0.01 -0.02 0.04 -0.04 3.06 3.04 2ddyA13 TYR 1 HB3 0.03 0.01 -0.09 -0.04 2.98 2.88 2ddyA13 TYR 1 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 2ddyA13 TYR 1 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 2ddyA13 SER 2 H 0.19 0.17 0.00 -0.55 8.46 8.28 2ddyA13 SER 2 HA 0.16 0.11 0.35 -0.75 4.49 4.36 2ddyA13 SER 2 HB2 0.12 0.08 0.14 -0.04 3.95 4.25 2ddyA13 SER 2 HB3 0.10 0.02 0.16 -0.04 3.93 4.17 2ddyA13 LEU 3 H 0.09 0.07 -0.15 -0.55 8.37 7.83 2ddyA13 LEU 3 HA 0.09 0.12 0.37 -0.75 4.35 4.16 2ddyA13 LEU 3 HB2 0.09 -0.06 -0.19 -0.04 1.64 1.44 2ddyA13 LEU 3 HB3 0.10 0.00 -0.00 -0.04 1.64 1.70 2ddyA13 LEU 3 HG 0.06 0.19 0.21 -0.04 1.64 2.06 2ddyA13 LEU 3 HD13 0.05 -0.01 0.01 -0.04 0.93 0.93 2ddyA13 LEU 3 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 2ddyA13 PHE 4 H 0.15 0.25 0.17 -0.55 8.34 8.36 2ddyA13 PHE 4 HA 0.00 0.19 0.68 -0.75 4.62 4.74 2ddyA13 PHE 4 HB2 -0.01 -0.01 -0.28 -0.04 3.15 2.81 2ddyA13 PHE 4 HB3 -0.02 -0.03 -0.05 -0.04 3.06 2.91 2ddyA13 PHE 4 HD2 -0.02 0.04 -0.12 -0.04 7.28 7.14 2ddyA13 PHE 4 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 2ddyA13 PHE 4 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2ddyA13 PRO 5 HA -0.03 0.17 0.56 -0.51 4.44 4.63 2ddyA13 PRO 5 HB2 -0.09 0.07 0.20 -0.04 2.28 2.42 2ddyA13 PRO 5 HB3 -0.10 0.04 0.11 -0.04 2.02 2.03 2ddyA13 PRO 5 HG2 -0.30 0.03 0.10 -0.04 2.03 1.83 2ddyA13 PRO 5 HG3 -0.24 0.04 0.08 -0.04 2.03 1.87 2ddyA13 PRO 5 HD2 -1.26 0.11 0.12 -0.04 3.68 2.61 2ddyA13 PRO 5 HD3 -0.40 0.10 0.12 -0.04 3.65 3.42 2ddyA13 ASN 6 H 0.08 0.50 -0.19 -0.55 8.53 8.37 2ddyA13 ASN 6 HA 0.11 0.04 0.57 -0.75 4.76 4.72 2ddyA13 ASN 6 HB2 0.09 -0.03 0.06 -0.04 2.88 2.96 2ddyA13 ASN 6 HB3 -0.02 0.05 0.09 -0.04 2.79 2.88 2ddyA13 ASN 6 HD21 -0.04 0.13 -0.12 -0.04 7.03 6.96 2ddyA13 ASN 6 HD22 -0.04 -0.06 -0.05 -0.04 7.74 7.55 2ddyA13 SER 7 H -0.01 0.33 0.16 -0.55 8.46 8.40 2ddyA13 SER 7 HA -0.05 0.02 0.30 -0.75 4.49 4.00 2ddyA13 SER 7 HB2 -0.08 -0.14 -0.07 -0.04 3.95 3.62 2ddyA13 SER 7 HB3 -0.19 0.15 0.02 -0.04 3.93 3.87 2ddyA13 PRO 8 HA -0.10 0.02 0.41 -0.51 4.44 4.27 2ddyA13 PRO 8 HB2 -0.06 0.07 0.04 -0.04 2.28 2.30 2ddyA13 PRO 8 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.96 2ddyA13 PRO 8 HG2 -0.05 0.06 0.11 -0.04 2.03 2.10 2ddyA13 PRO 8 HG3 -0.05 -0.08 0.05 -0.04 2.03 1.90 2ddyA13 PRO 8 HD2 -0.05 0.07 0.09 -0.04 3.68 3.75 2ddyA13 PRO 8 HD3 -0.05 0.04 -0.24 -0.04 3.65 3.36 2ddyA13 LYS 9 H -0.17 0.19 0.37 -0.55 8.42 8.26 2ddyA13 LYS 9 HA 0.04 0.23 0.59 -0.75 4.32 4.43 2ddyA13 LYS 9 HB2 0.25 -0.07 0.14 -0.04 1.87 2.16 2ddyA13 LYS 9 HB3 0.14 -0.05 -0.05 -0.04 1.79 1.79 2ddyA13 LYS 9 HG2 0.06 0.04 0.10 -0.04 1.46 1.62 2ddyA13 LYS 9 HG3 0.14 0.21 -0.13 -0.04 1.46 1.64 2ddyA13 LYS 9 HD2 0.36 -0.05 0.00 -0.04 1.69 1.96 2ddyA13 LYS 9 HD3 0.13 0.01 0.04 -0.04 1.68 1.81 2ddyA13 LYS 9 HE2 0.09 -0.07 0.00 -0.04 2.99 2.97 2ddyA13 LYS 9 HE3 0.10 0.05 -0.04 -0.04 2.99 3.06 2ddyA13 TRP 10 H 0.29 0.13 0.17 -0.55 7.97 8.02 2ddyA13 TRP 10 HA 0.03 0.06 0.53 -0.75 4.62 4.49 2ddyA13 TRP 10 HB2 0.01 0.17 0.04 -0.04 3.23 3.41 2ddyA13 TRP 10 HB3 0.02 -0.21 0.15 -0.04 3.23 3.15 2ddyA13 TRP 10 HD1 0.02 0.04 0.15 -0.04 7.22 7.39 2ddyA13 TRP 10 HE1 0.00 0.42 0.14 -0.04 10.20 10.73 2ddyA13 TRP 10 HE3 0.02 -0.08 0.06 -0.04 7.59 7.55 2ddyA13 TRP 10 HZ2 0.01 0.04 0.01 -0.04 7.44 7.46 2ddyA13 TRP 10 HZ3 0.03 0.15 -0.01 -0.04 7.13 7.25 2ddyA13 TRP 10 HH2 0.04 0.52 -0.29 -0.04 7.19 7.42 2ddyA13 THR 11 H 0.30 0.06 0.15 -0.55 8.28 8.24 2ddyA13 THR 11 HA 0.10 0.19 0.42 -0.75 4.39 4.34 2ddyA13 THR 11 HB 0.07 -0.01 0.05 -0.04 4.32 4.39 2ddyA13 THR 11 HG23 0.08 0.01 0.03 -0.04 1.22 1.30 2ddyA13 SER 12 H 0.17 0.06 -0.08 -0.55 8.46 8.06 2ddyA13 SER 12 HA 0.03 0.14 0.75 -0.75 4.49 4.66 2ddyA13 SER 12 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 2ddyA13 SER 12 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 2ddyA13 LYS 13 H -0.01 0.08 0.14 -0.55 8.42 8.08 2ddyA13 LYS 13 HA -0.01 0.19 0.60 -0.75 4.32 4.34 2ddyA13 LYS 13 HB2 -0.03 -0.05 0.10 -0.04 1.87 1.85 2ddyA13 LYS 13 HB3 -0.03 0.03 0.08 -0.04 1.79 1.82 2ddyA13 LYS 13 HG2 -0.02 0.03 0.04 -0.04 1.46 1.47 2ddyA13 LYS 13 HG3 -0.03 0.06 0.04 -0.04 1.46 1.49 2ddyA13 LYS 13 HD2 0.01 0.03 -0.05 -0.04 1.69 1.65 2ddyA13 LYS 13 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 2ddyA13 LYS 13 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2ddyA13 LYS 13 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 2ddyA13 VAL 14 H -0.04 0.00 -0.43 -0.55 8.24 7.22 2ddyA13 VAL 14 HA -0.10 0.35 0.67 -0.75 4.13 4.30 2ddyA13 VAL 14 HB -0.05 0.04 -0.15 -0.04 2.12 1.93 2ddyA13 VAL 14 HG13 -0.04 -0.03 0.00 -0.04 0.97 0.86 2ddyA13 VAL 14 HG23 -0.02 -0.01 -0.34 -0.04 0.95 0.54 2ddyA13 VAL 15 H -0.17 0.71 0.24 -0.55 8.24 8.47 2ddyA13 VAL 15 HA -0.31 0.08 0.78 -0.75 4.13 3.92 2ddyA13 VAL 15 HB -0.08 0.07 0.12 -0.04 2.12 2.19 2ddyA13 VAL 15 HG13 -0.55 0.00 -0.13 -0.04 0.97 0.25 2ddyA13 VAL 15 HG23 -0.21 0.02 -0.11 -0.04 0.95 0.60 2ddyA13 THR 16 H -0.27 0.17 0.19 -0.55 8.28 7.82 2ddyA13 THR 16 HA 0.01 0.26 0.82 -0.75 4.39 4.72 2ddyA13 THR 16 HB -0.07 0.03 -0.19 -0.04 4.32 4.05 2ddyA13 THR 16 HG23 -0.11 -0.03 0.03 -0.04 1.22 1.07 2ddyA13 TYR 17 H -0.10 0.59 0.37 -0.55 8.29 8.60 2ddyA13 TYR 17 HA -0.05 0.12 0.99 -0.75 4.56 4.86 2ddyA13 TYR 17 HB2 -0.02 0.16 0.15 -0.04 3.06 3.31 2ddyA13 TYR 17 HB3 -0.02 -0.01 -0.09 -0.04 2.98 2.83 2ddyA13 TYR 17 HD2 0.02 0.05 -0.07 -0.04 7.15 7.11 2ddyA13 TYR 17 HE2 0.03 -0.04 -0.12 -0.04 6.85 6.67 2ddyA13 ARG 18 H 0.15 0.71 0.40 -0.55 8.46 9.17 2ddyA13 ARG 18 HA -0.10 0.10 0.50 -0.75 4.34 4.09 2ddyA13 ARG 18 HB2 -0.04 -0.02 -0.26 -0.04 1.90 1.55 2ddyA13 ARG 18 HB3 0.01 -0.09 -0.10 -0.04 1.80 1.58 2ddyA13 ARG 18 HG2 -0.01 -0.10 0.10 -0.04 1.67 1.61 2ddyA13 ARG 18 HG3 -0.00 0.07 -0.04 -0.04 1.67 1.66 2ddyA13 ARG 18 HD2 0.02 0.00 -0.29 -0.04 3.22 2.91 2ddyA13 ARG 18 HD3 -0.02 -0.07 -0.63 -0.04 3.22 2.46 2ddyA13 ILE 19 H -0.01 0.29 0.01 -0.55 8.25 7.99 2ddyA13 ILE 19 HA -0.07 0.17 1.08 -0.75 4.18 4.60 2ddyA13 ILE 19 HB -0.17 -0.00 0.12 -0.04 1.89 1.80 2ddyA13 ILE 19 HG12 0.15 0.06 -0.20 -0.04 1.49 1.46 2ddyA13 ILE 19 HG13 0.24 -0.09 -0.41 -0.04 1.21 0.91 2ddyA13 ILE 19 HG23 -0.31 0.01 -0.04 -0.04 0.93 0.55 2ddyA13 ILE 19 HD13 0.26 -0.01 -0.12 -0.04 0.88 0.97 2ddyA13 VAL 20 H -0.09 0.72 0.38 -0.55 8.24 8.71 2ddyA13 VAL 20 HA -0.04 0.09 0.59 -0.75 4.13 4.02 2ddyA13 VAL 20 HB 0.03 -0.00 0.11 -0.04 2.12 2.21 2ddyA13 VAL 20 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.91 2ddyA13 VAL 20 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 2ddyA13 SER 21 H -0.09 0.33 0.26 -0.55 8.46 8.42 2ddyA13 SER 21 HA 0.11 0.23 0.80 -0.75 4.49 4.88 2ddyA13 SER 21 HB2 0.11 0.13 0.12 -0.04 3.95 4.27 2ddyA13 SER 21 HB3 0.12 -0.16 0.25 -0.04 3.93 4.10 2ddyA13 TYR 22 H 0.21 0.38 0.20 -0.55 8.29 8.52 2ddyA13 TYR 22 HA -0.21 0.07 0.73 -0.75 4.56 4.40 2ddyA13 TYR 22 HB2 -0.02 0.07 0.02 -0.04 3.06 3.09 2ddyA13 TYR 22 HB3 -0.10 -0.05 0.03 -0.04 2.98 2.81 2ddyA13 TYR 22 HD2 0.00 -0.04 -0.07 -0.04 7.15 7.00 2ddyA13 TYR 22 HE2 0.02 0.04 -0.04 -0.04 6.85 6.82 2ddyA13 THR 23 H -1.07 0.07 0.02 -0.55 8.28 6.75 2ddyA13 THR 23 HA -0.35 0.13 0.48 -0.75 4.39 3.90 2ddyA13 THR 23 HB -0.84 0.04 0.04 -0.04 4.32 3.52 2ddyA13 THR 23 HG23 -0.21 -0.07 -0.16 -0.04 1.22 0.74 2ddyA13 ARG 24 H 0.01 0.02 0.21 -0.55 8.46 8.15 2ddyA13 ARG 24 HA -0.00 0.23 0.80 -0.75 4.34 4.61 2ddyA13 ARG 24 HB2 0.06 0.00 0.10 -0.04 1.90 2.02 2ddyA13 ARG 24 HB3 0.04 0.05 -0.05 -0.04 1.80 1.79 2ddyA13 ARG 24 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 2ddyA13 ARG 24 HG3 0.04 0.01 -0.03 -0.04 1.67 1.65 2ddyA13 ARG 24 HD2 0.02 0.00 -0.04 -0.04 3.22 3.17 2ddyA13 ARG 24 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.20 2ddyA13 ASP 25 H 0.07 -0.06 0.15 -0.55 8.40 8.01 2ddyA13 ASP 25 HA 0.03 0.13 0.36 -0.75 4.63 4.39 2ddyA13 ASP 25 HB2 0.13 -0.08 0.25 -0.04 2.71 2.97 2ddyA13 ASP 25 HB3 0.10 0.22 0.13 -0.04 2.70 3.12 2ddyA13 LEU 26 H -0.03 0.09 -0.40 -0.55 8.37 7.48 2ddyA13 LEU 26 HA -0.06 0.22 0.73 -0.75 4.35 4.50 2ddyA13 LEU 26 HB2 -0.16 -0.07 -0.15 -0.04 1.64 1.22 2ddyA13 LEU 26 HB3 -0.12 0.02 -0.03 -0.04 1.64 1.47 2ddyA13 LEU 26 HG 0.07 0.05 -0.19 -0.04 1.64 1.53 2ddyA13 LEU 26 HD13 0.02 -0.04 -0.36 -0.04 0.93 0.52 2ddyA13 LEU 26 HD23 0.02 0.02 -0.05 -0.04 0.89 0.83 2ddyA13 PRO 27 HA -0.24 0.25 0.49 -0.51 4.44 4.43 2ddyA13 PRO 27 HB2 -0.39 -0.08 0.03 -0.04 2.28 1.79 2ddyA13 PRO 27 HB3 -0.24 0.16 0.08 -0.04 2.02 1.98 2ddyA13 PRO 27 HG2 -0.16 -0.09 0.08 -0.04 2.03 1.82 2ddyA13 PRO 27 HG3 -0.13 0.15 0.07 -0.04 2.03 2.08 2ddyA13 PRO 27 HD2 -0.12 0.04 0.19 -0.04 3.68 3.75 2ddyA13 PRO 27 HD3 -0.10 0.27 0.19 -0.04 3.65 3.98 2ddyA13 HIS 28 H -0.34 0.37 0.15 -0.55 8.41 8.04 2ddyA13 HIS 28 HA -0.09 0.05 0.30 -0.75 4.63 4.14 2ddyA13 HIS 28 HB2 -1.00 0.08 -0.00 -0.04 3.26 2.30 2ddyA13 HIS 28 HB3 -0.90 0.09 0.10 -0.04 3.20 2.45 2ddyA13 HIS 28 HD2 -0.22 0.03 -0.03 -0.04 6.97 6.71 2ddyA13 HIS 28 HE1 -0.14 0.05 0.04 -0.04 7.75 7.66 2ddyA13 ILE 29 H -0.40 0.10 -0.29 -0.55 8.25 7.12 2ddyA13 ILE 29 HA 0.01 0.12 0.45 -0.75 4.18 4.01 2ddyA13 ILE 29 HB -0.06 0.04 0.08 -0.04 1.89 1.91 2ddyA13 ILE 29 HG12 -0.04 0.04 -0.04 -0.04 1.49 1.41 2ddyA13 ILE 29 HG13 -0.02 -0.02 -0.08 -0.04 1.21 1.05 2ddyA13 ILE 29 HG23 -0.17 0.00 -0.03 -0.04 0.93 0.69 2ddyA13 ILE 29 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 2ddyA13 THR 30 H -0.17 0.20 -0.41 -0.55 8.28 7.36 2ddyA13 THR 30 HA -0.08 0.09 0.42 -0.75 4.39 4.06 2ddyA13 THR 30 HB -0.16 0.13 0.12 -0.04 4.32 4.37 2ddyA13 THR 30 HG23 -0.11 -0.00 -0.07 -0.04 1.22 1.00 2ddyA13 VAL 31 H -0.22 0.63 -0.08 -0.55 8.24 8.02 2ddyA13 VAL 31 HA -0.78 -0.01 0.34 -0.75 4.13 2.93 2ddyA13 VAL 31 HB -0.01 0.10 0.13 -0.04 2.12 2.30 2ddyA13 VAL 31 HG13 -0.10 -0.00 -0.10 -0.04 0.97 0.72 2ddyA13 VAL 31 HG23 -0.51 -0.01 -0.16 -0.04 0.95 0.23 2ddyA13 ASP 32 H 0.03 0.65 -0.18 -0.55 8.40 8.35 2ddyA13 ASP 32 HA 0.13 0.02 0.39 -0.75 4.63 4.41 2ddyA13 ASP 32 HB2 0.22 0.06 0.11 -0.04 2.71 3.05 2ddyA13 ASP 32 HB3 0.11 0.06 0.10 -0.04 2.70 2.93 2ddyA13 ARG 33 H -0.00 0.64 -0.08 -0.55 8.46 8.46 2ddyA13 ARG 33 HA 0.04 0.03 0.38 -0.75 4.34 4.02 2ddyA13 ARG 33 HB2 -0.03 0.02 0.19 -0.04 1.90 2.04 2ddyA13 ARG 33 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.70 2ddyA13 ARG 33 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 2ddyA13 ARG 33 HG3 -0.00 -0.06 -0.03 -0.04 1.67 1.54 2ddyA13 ARG 33 HD2 0.03 -0.01 0.05 -0.04 3.22 3.24 2ddyA13 ARG 33 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2ddyA13 LEU 34 H -0.06 0.57 -0.28 -0.55 8.37 8.05 2ddyA13 LEU 34 HA 0.05 0.04 0.59 -0.75 4.35 4.28 2ddyA13 LEU 34 HB2 -0.20 0.16 0.15 -0.04 1.64 1.71 2ddyA13 LEU 34 HB3 0.12 -0.10 -0.01 -0.04 1.64 1.61 2ddyA13 LEU 34 HG 0.08 -0.00 0.06 -0.04 1.64 1.74 2ddyA13 LEU 34 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.88 2ddyA13 LEU 34 HD23 -0.06 -0.05 -0.05 -0.04 0.89 0.69 2ddyA13 VAL 35 H 0.00 0.75 0.02 -0.55 8.24 8.46 2ddyA13 VAL 35 HA 0.05 -0.04 0.36 -0.75 4.13 3.74 2ddyA13 VAL 35 HB 0.05 0.17 0.13 -0.04 2.12 2.43 2ddyA13 VAL 35 HG13 -0.39 0.01 -0.12 -0.04 0.97 0.43 2ddyA13 VAL 35 HG23 0.07 -0.02 -0.03 -0.04 0.95 0.93 2ddyA13 SER 36 H -0.02 0.83 -0.11 -0.55 8.46 8.61 2ddyA13 SER 36 HA -0.17 0.03 0.34 -0.75 4.49 3.93 2ddyA13 SER 36 HB2 0.08 0.13 0.09 -0.04 3.95 4.20 2ddyA13 SER 36 HB3 0.04 0.01 -0.05 -0.04 3.93 3.90 2ddyA13 LYS 37 H 0.01 0.38 -0.32 -0.55 8.42 7.94 2ddyA13 LYS 37 HA 0.02 0.03 0.55 -0.75 4.32 4.17 2ddyA13 LYS 37 HB2 0.05 0.09 0.27 -0.04 1.87 2.25 2ddyA13 LYS 37 HB3 0.06 -0.05 0.03 -0.04 1.79 1.79 2ddyA13 LYS 37 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 2ddyA13 LYS 37 HG3 0.03 0.03 0.06 -0.04 1.46 1.54 2ddyA13 LYS 37 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 2ddyA13 LYS 37 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2ddyA13 LYS 37 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2ddyA13 LYS 37 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2ddyA13 ALA 38 H 0.06 0.68 -0.05 -0.55 8.40 8.55 2ddyA13 ALA 38 HA 0.21 -0.00 0.42 -0.75 4.34 4.22 2ddyA13 ALA 38 HB3 0.16 -0.01 0.06 -0.04 1.41 1.58 2ddyA13 LEU 39 H -0.10 0.71 -0.09 -0.55 8.37 8.34 2ddyA13 LEU 39 HA -0.11 0.03 0.51 -0.75 4.35 4.03 2ddyA13 LEU 39 HB2 -0.45 0.10 0.10 -0.04 1.64 1.35 2ddyA13 LEU 39 HB3 -1.13 -0.01 -0.05 -0.04 1.64 0.41 2ddyA13 LEU 39 HG -0.32 -0.04 -0.04 -0.04 1.64 1.20 2ddyA13 LEU 39 HD13 -0.68 -0.01 -0.11 -0.04 0.93 0.08 2ddyA13 LEU 39 HD23 -0.43 0.00 -0.07 -0.04 0.89 0.36 2ddyA13 ASN 40 H -0.11 0.62 -0.18 -0.55 8.53 8.32 2ddyA13 ASN 40 HA 0.02 0.03 0.46 -0.75 4.76 4.52 2ddyA13 ASN 40 HB2 0.00 0.11 0.30 -0.04 2.88 3.26 2ddyA13 ASN 40 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 2ddyA13 ASN 40 HD21 0.03 0.12 0.01 -0.04 7.03 7.15 2ddyA13 ASN 40 HD22 0.06 -0.05 -0.01 -0.04 7.74 7.71 2ddyA13 MET 41 H 0.05 0.53 -0.22 -0.55 8.47 8.29 2ddyA13 MET 41 HA 0.01 0.01 0.38 -0.75 4.52 4.17 2ddyA13 MET 41 HB2 0.11 0.14 0.21 -0.04 2.15 2.56 2ddyA13 MET 41 HB3 -0.01 -0.07 0.01 -0.04 2.03 1.92 2ddyA13 MET 41 HG2 -0.03 -0.10 0.04 -0.04 2.63 2.50 2ddyA13 MET 41 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.55 2ddyA13 MET 41 HE3 0.07 -0.02 -0.04 -0.04 2.10 2.06 2ddyA13 TRP 42 H 0.25 0.32 -0.34 -0.55 7.97 7.65 2ddyA13 TRP 42 HA 0.08 -0.02 0.47 -0.75 4.62 4.40 2ddyA13 TRP 42 HB2 -0.02 0.08 0.16 -0.04 3.23 3.41 2ddyA13 TRP 42 HB3 0.18 0.03 -0.01 -0.04 3.23 3.39 2ddyA13 TRP 42 HD1 0.01 0.09 -0.07 -0.04 7.22 7.21 2ddyA13 TRP 42 HE1 -0.01 0.22 0.04 -0.04 10.20 10.41 2ddyA13 TRP 42 HE3 0.13 0.03 -0.02 -0.04 7.59 7.70 2ddyA13 TRP 42 HZ2 -0.08 0.01 0.02 -0.04 7.44 7.34 2ddyA13 TRP 42 HZ3 0.08 0.04 -0.01 -0.04 7.13 7.20 2ddyA13 TRP 42 HH2 -0.02 0.02 0.04 -0.04 7.19 7.19 2ddyA13 GLY 43 H 0.30 0.60 -0.05 -0.55 8.43 8.73 2ddyA13 GLY 43 HA2 0.26 0.10 0.54 -0.51 4.01 4.39 2ddyA13 GLY 43 HA3 0.40 0.00 0.39 -0.51 4.01 4.30 2ddyA13 LYS 44 H 0.09 0.31 -0.55 -0.55 8.42 7.71 2ddyA13 LYS 44 HA 0.02 0.08 0.69 -0.75 4.32 4.35 2ddyA13 LYS 44 HB2 0.02 0.12 0.08 -0.04 1.87 2.05 2ddyA13 LYS 44 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2ddyA13 LYS 44 HG2 -0.00 -0.05 0.09 -0.04 1.46 1.47 2ddyA13 LYS 44 HG3 0.01 0.00 0.04 -0.04 1.46 1.48 2ddyA13 LYS 44 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 2ddyA13 LYS 44 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2ddyA13 LYS 44 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2ddyA13 LYS 44 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2ddyA13 GLU 45 H 0.05 0.38 -0.29 -0.55 8.60 8.19 2ddyA13 GLU 45 HA -0.00 0.09 0.79 -0.75 4.29 4.41 2ddyA13 GLU 45 HB2 -0.02 0.15 0.10 -0.04 2.09 2.28 2ddyA13 GLU 45 HB3 -0.03 -0.11 0.07 -0.04 1.99 1.88 2ddyA13 GLU 45 HG2 -0.09 0.19 -0.07 -0.04 2.34 2.33 2ddyA13 GLU 45 HG3 -0.22 -0.13 -0.01 -0.04 2.34 1.94 2ddyA13 ILE 46 H 0.04 0.28 -0.02 -0.55 8.25 8.01 2ddyA13 ILE 46 HA -0.00 0.20 0.83 -0.75 4.18 4.45 2ddyA13 ILE 46 HB -0.23 0.01 0.02 -0.04 1.89 1.64 2ddyA13 ILE 46 HG12 0.23 0.10 0.02 -0.04 1.49 1.79 2ddyA13 ILE 46 HG13 0.09 -0.03 0.03 -0.04 1.21 1.26 2ddyA13 ILE 46 HG23 0.23 -0.00 -0.17 -0.04 0.93 0.95 2ddyA13 ILE 46 HD13 0.25 -0.01 -0.05 -0.04 0.88 1.02 2ddyA13 PRO 47 HA -0.04 0.13 0.39 -0.51 4.44 4.41 2ddyA13 PRO 47 HB2 0.02 -0.03 0.16 -0.04 2.28 2.39 2ddyA13 PRO 47 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2ddyA13 PRO 47 HG2 -0.11 0.03 0.02 -0.04 2.03 1.92 2ddyA13 PRO 47 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 2ddyA13 PRO 47 HD2 -0.24 0.12 0.16 -0.04 3.68 3.68 2ddyA13 PRO 47 HD3 -0.04 0.16 0.21 -0.04 3.65 3.93 2ddyA13 LEU 48 H -0.14 0.54 -0.60 -0.55 8.37 7.63 2ddyA13 LEU 48 HA -0.08 0.11 0.74 -0.75 4.35 4.36 2ddyA13 LEU 48 HB2 -0.21 -0.05 0.02 -0.04 1.64 1.36 2ddyA13 LEU 48 HB3 -0.16 -0.01 -0.00 -0.04 1.64 1.43 2ddyA13 LEU 48 HG -0.12 0.03 0.15 -0.04 1.64 1.67 2ddyA13 LEU 48 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 2ddyA13 LEU 48 HD23 -0.32 0.01 -0.06 -0.04 0.89 0.49 2ddyA13 HIS 49 H -0.22 0.67 0.42 -0.55 8.41 8.74 2ddyA13 HIS 49 HA -0.33 0.17 0.89 -0.75 4.63 4.60 2ddyA13 HIS 49 HB2 -0.12 -0.01 0.05 -0.04 3.26 3.14 2ddyA13 HIS 49 HB3 -0.05 -0.05 0.12 -0.04 3.20 3.18 2ddyA13 HIS 49 HD2 0.03 -0.06 0.01 -0.04 6.97 6.91 2ddyA13 HIS 49 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 2ddyA13 PHE 50 H 0.24 0.22 0.24 -0.55 8.34 8.49 2ddyA13 PHE 50 HA 0.04 0.14 1.08 -0.75 4.62 5.13 2ddyA13 PHE 50 HB2 0.14 -0.05 -0.03 -0.04 3.15 3.16 2ddyA13 PHE 50 HB3 0.13 0.10 0.16 -0.04 3.06 3.41 2ddyA13 PHE 50 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.18 2ddyA13 PHE 50 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 2ddyA13 PHE 50 HZ 0.14 -0.01 -0.14 -0.04 7.32 7.27 2ddyA13 ARG 51 H 0.20 0.65 0.34 -0.55 8.46 9.11 2ddyA13 ARG 51 HA 0.10 0.16 0.65 -0.75 4.34 4.49 2ddyA13 ARG 51 HB2 0.01 -0.03 -0.29 -0.04 1.90 1.55 2ddyA13 ARG 51 HB3 -0.02 -0.02 -0.09 -0.04 1.80 1.64 2ddyA13 ARG 51 HG2 0.01 -0.03 0.11 -0.04 1.67 1.73 2ddyA13 ARG 51 HG3 0.04 0.15 0.06 -0.04 1.67 1.88 2ddyA13 ARG 51 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.04 2ddyA13 ARG 51 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 2ddyA13 LYS 52 H -0.04 0.28 0.18 -0.55 8.42 8.29 2ddyA13 LYS 52 HA -0.38 0.23 0.99 -0.75 4.32 4.41 2ddyA13 LYS 52 HB2 -0.28 -0.01 -0.12 -0.04 1.87 1.42 2ddyA13 LYS 52 HB3 -0.11 -0.03 0.07 -0.04 1.79 1.68 2ddyA13 LYS 52 HG2 -0.13 0.06 -0.04 -0.04 1.46 1.31 2ddyA13 LYS 52 HG3 -0.35 0.12 0.21 -0.04 1.46 1.40 2ddyA13 LYS 52 HD2 -0.41 -0.03 -0.04 -0.04 1.69 1.17 2ddyA13 LYS 52 HD3 -0.08 -0.05 -0.02 -0.04 1.68 1.50 2ddyA13 LYS 52 HE2 -0.67 0.16 -0.04 -0.04 2.99 2.40 2ddyA13 LYS 52 HE3 0.01 -0.09 -0.05 -0.04 2.99 2.82 2ddyA13 VAL 53 H -0.16 0.36 0.15 -0.55 8.24 8.04 2ddyA13 VAL 53 HA -0.02 0.08 0.72 -0.75 4.13 4.17 2ddyA13 VAL 53 HB 0.06 -0.16 0.02 -0.04 2.12 2.00 2ddyA13 VAL 53 HG13 -0.04 0.03 -0.07 -0.04 0.97 0.86 2ddyA13 VAL 53 HG23 -0.00 0.08 -0.35 -0.04 0.95 0.64 2ddyA13 VAL 54 H 0.10 0.02 0.16 -0.55 8.24 7.97 2ddyA13 VAL 54 HA 0.07 0.24 0.79 -0.75 4.13 4.47 2ddyA13 VAL 54 HB 0.13 0.04 0.05 -0.04 2.12 2.31 2ddyA13 VAL 54 HG13 0.05 0.03 -0.11 -0.04 0.97 0.89 2ddyA13 VAL 54 HG23 0.24 0.00 0.04 -0.04 0.95 1.18 2ddyA13 TRP 55 H 0.42 -0.01 0.10 -0.55 7.97 7.94 2ddyA13 TRP 55 HA -0.01 0.10 0.32 -0.75 4.62 4.28 2ddyA13 TRP 55 HB2 -0.01 -0.05 0.15 -0.04 3.23 3.27 2ddyA13 TRP 55 HB3 -0.01 0.03 0.04 -0.04 3.23 3.25 2ddyA13 TRP 55 HD1 -0.00 0.00 -0.02 -0.04 7.22 7.15 2ddyA13 TRP 55 HE1 -0.00 0.00 -0.00 -0.04 10.20 10.16 2ddyA13 TRP 55 HE3 -0.01 -0.09 -0.07 -0.04 7.59 7.37 2ddyA13 TRP 55 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 2ddyA13 TRP 55 HZ3 -0.01 0.00 -0.02 -0.04 7.13 7.06 2ddyA13 TRP 55 HH2 -0.00 0.00 -0.00 -0.04 7.19 7.15 2ddyA13 GLY 56 H 0.19 0.11 -0.26 -0.55 8.43 7.93 2ddyA13 GLY 56 HA2 0.04 0.10 0.21 -0.51 4.01 3.86 2ddyA13 GLY 56 HA3 0.05 0.08 0.43 -0.51 4.01 4.06 2ddyA13 THR 57 H 0.11 0.10 0.05 -0.55 8.28 7.98 2ddyA13 THR 57 HA 0.05 0.07 0.35 -0.75 4.39 4.11 2ddyA13 THR 57 HB 0.07 -0.01 0.08 -0.04 4.32 4.41 2ddyA13 THR 57 HG23 0.08 -0.00 -0.08 -0.04 1.22 1.18 2ddyA13 ALA 58 H 0.04 0.27 0.08 -0.55 8.40 8.25 2ddyA13 ALA 58 HA -0.02 0.11 0.56 -0.75 4.34 4.24 2ddyA13 ALA 58 HB3 -0.03 0.01 -0.46 -0.04 1.41 0.88 2ddyA13 ASP 59 H -0.14 0.37 0.14 -0.55 8.40 8.23 2ddyA13 ASP 59 HA -0.11 0.17 0.64 -0.75 4.63 4.57 2ddyA13 ASP 59 HB2 -0.64 0.04 0.25 -0.04 2.71 2.32 2ddyA13 ASP 59 HB3 -1.52 0.06 0.12 -0.04 2.70 1.32 2ddyA13 ILE 60 H -0.10 0.35 0.11 -0.55 8.25 8.06 2ddyA13 ILE 60 HA 0.10 0.25 0.56 -0.75 4.18 4.33 2ddyA13 ILE 60 HB 0.02 -0.08 0.05 -0.04 1.89 1.83 2ddyA13 ILE 60 HG12 0.26 0.17 0.03 -0.04 1.49 1.91 2ddyA13 ILE 60 HG13 0.16 0.11 -0.48 -0.04 1.21 0.96 2ddyA13 ILE 60 HG23 0.04 0.01 -0.05 -0.04 0.93 0.89 2ddyA13 ILE 60 HD13 0.04 0.01 -0.13 -0.04 0.88 0.75 2ddyA13 MET 61 H 0.08 0.30 0.04 -0.55 8.47 8.34 2ddyA13 MET 61 HA 0.07 0.18 0.98 -0.75 4.52 4.99 2ddyA13 MET 61 HB2 0.07 -0.03 0.03 -0.04 2.15 2.18 2ddyA13 MET 61 HB3 0.08 -0.03 0.05 -0.04 2.03 2.09 2ddyA13 MET 61 HG2 0.16 0.03 -0.02 -0.04 2.63 2.76 2ddyA13 MET 61 HG3 0.11 -0.07 0.07 -0.04 2.56 2.63 2ddyA13 MET 61 HE3 0.22 -0.01 -0.11 -0.04 2.10 2.16 2ddyA13 ILE 62 H 0.04 0.62 0.51 -0.55 8.25 8.87 2ddyA13 ILE 62 HA -0.02 0.34 0.96 -0.75 4.18 4.70 2ddyA13 ILE 62 HB 0.02 -0.05 0.17 -0.04 1.89 1.99 2ddyA13 ILE 62 HG12 -0.01 -0.06 -0.07 -0.04 1.49 1.31 2ddyA13 ILE 62 HG13 0.02 0.16 -0.39 -0.04 1.21 0.96 2ddyA13 ILE 62 HG23 -0.29 -0.02 -0.08 -0.04 0.93 0.50 2ddyA13 ILE 62 HD13 0.08 0.04 -0.10 -0.04 0.88 0.86 2ddyA13 GLY 63 H -0.17 0.37 0.32 -0.55 8.43 8.41 2ddyA13 GLY 63 HA2 0.01 0.08 0.65 -0.51 4.01 4.24 2ddyA13 GLY 63 HA3 0.06 0.08 0.36 -0.51 4.01 4.00 2ddyA13 PHE 64 H 0.24 0.21 0.09 -0.55 8.34 8.32 2ddyA13 PHE 64 HA 0.07 0.19 0.99 -0.75 4.62 5.12 2ddyA13 PHE 64 HB2 0.00 0.07 -0.18 -0.04 3.15 3.00 2ddyA13 PHE 64 HB3 -0.02 0.01 -0.11 -0.04 3.06 2.90 2ddyA13 PHE 64 HD2 -0.34 0.01 -0.51 -0.04 7.28 6.41 2ddyA13 PHE 64 HE2 -0.85 0.13 -0.14 -0.04 7.38 6.49 2ddyA13 PHE 64 HZ -0.35 0.05 -0.13 -0.04 7.32 6.85 2ddyA13 ALA 65 H 0.06 0.68 0.47 -0.55 8.40 9.06 2ddyA13 ALA 65 HA 0.10 0.18 0.57 -0.75 4.34 4.44 2ddyA13 ALA 65 HB3 0.05 0.04 -0.10 -0.04 1.41 1.37 2ddyA13 ARG 66 H 0.10 0.33 -0.09 -0.55 8.46 8.26 2ddyA13 ARG 66 HA 0.03 0.02 0.93 -0.75 4.34 4.56 2ddyA13 ARG 66 HB2 0.07 0.08 0.16 -0.04 1.90 2.17 2ddyA13 ARG 66 HB3 0.05 0.05 0.09 -0.04 1.80 1.95 2ddyA13 ARG 66 HG2 0.07 0.10 -0.13 -0.04 1.67 1.67 2ddyA13 ARG 66 HG3 0.09 -0.17 -0.41 -0.04 1.67 1.13 2ddyA13 ARG 66 HD2 0.09 0.05 -0.16 -0.04 3.22 3.15 2ddyA13 ARG 66 HD3 0.08 -0.05 -0.07 -0.04 3.22 3.14 2ddyA13 GLY 67 H 0.12 0.12 -0.11 -0.55 8.43 8.02 2ddyA13 GLY 67 HA2 0.24 -0.05 -0.14 -0.51 4.01 3.55 2ddyA13 GLY 67 HA3 0.14 0.21 0.43 -0.51 4.01 4.28 2ddyA13 ALA 68 H 0.14 0.27 0.14 -0.55 8.40 8.40 2ddyA13 ALA 68 HA 0.12 -0.09 0.48 -0.75 4.34 4.10 2ddyA13 ALA 68 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 2ddyA13 HIS 69 H -0.09 -0.07 0.17 -0.55 8.41 7.87 2ddyA13 HIS 69 HA 0.04 0.21 0.77 -0.75 4.63 4.90 2ddyA13 HIS 69 HB2 -0.02 0.04 -0.12 -0.04 3.26 3.12 2ddyA13 HIS 69 HB3 0.11 -0.03 -0.16 -0.04 3.20 3.08 2ddyA13 HIS 69 HD2 -0.29 0.04 -0.18 -0.04 6.97 6.50 2ddyA13 HIS 69 HE1 -0.44 0.08 0.02 -0.04 7.75 7.36 2ddyA13 GLY 70 H -0.20 -0.08 0.03 -0.55 8.43 7.63 2ddyA13 GLY 70 HA2 -0.13 -0.01 0.14 -0.51 4.01 3.51 2ddyA13 GLY 70 HA3 -0.05 0.27 0.71 -0.51 4.01 4.42 2ddyA13 ASP 71 H -0.32 -0.15 -0.02 -0.55 8.40 7.36 2ddyA13 ASP 71 HA -0.01 0.22 0.73 -0.75 4.63 4.82 2ddyA13 ASP 71 HB2 0.25 0.05 -0.04 -0.04 2.71 2.92 2ddyA13 ASP 71 HB3 -0.20 -0.07 0.15 -0.04 2.70 2.54 2ddyA13 SER 72 H -0.23 -0.09 -0.03 -0.55 8.46 7.56 2ddyA13 SER 72 HA -0.29 0.13 0.50 -0.75 4.49 4.08 2ddyA13 SER 72 HB2 -0.09 -0.05 -0.21 -0.04 3.95 3.55 2ddyA13 SER 72 HB3 -0.62 0.03 -0.10 -0.04 3.93 3.20 2ddyA13 TYR 73 H 0.02 0.18 0.13 -0.55 8.29 8.07 2ddyA13 TYR 73 HA -0.06 0.26 0.89 -0.75 4.56 4.90 2ddyA13 TYR 73 HB2 0.03 -0.05 -0.03 -0.04 3.06 2.97 2ddyA13 TYR 73 HB3 -0.00 0.13 -0.06 -0.04 2.98 3.01 2ddyA13 TYR 73 HD2 -0.04 -0.01 -0.08 -0.04 7.15 6.98 2ddyA13 TYR 73 HE2 -0.07 0.01 -0.07 -0.04 6.85 6.67 2ddyA13 PRO 74 HA 0.06 -0.04 0.60 -0.51 4.44 4.55 2ddyA13 PRO 74 HB2 0.09 0.19 0.00 -0.04 2.28 2.52 2ddyA13 PRO 74 HB3 0.04 -0.07 0.10 -0.04 2.02 2.05 2ddyA13 PRO 74 HG2 0.06 0.09 0.08 -0.04 2.03 2.22 2ddyA13 PRO 74 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2ddyA13 PRO 74 HD2 0.10 0.13 0.21 -0.04 3.68 4.09 2ddyA13 PRO 74 HD3 -0.03 0.15 0.15 -0.04 3.65 3.88 2ddyA13 PHE 75 H 0.33 0.03 -0.26 -0.55 8.34 7.89 2ddyA13 PHE 75 HA 0.06 0.17 0.53 -0.75 4.62 4.62 2ddyA13 PHE 75 HB2 0.10 0.13 0.06 -0.04 3.15 3.40 2ddyA13 PHE 75 HB3 0.01 -0.21 0.06 -0.04 3.06 2.89 2ddyA13 PHE 75 HD2 -0.24 0.03 -0.08 -0.04 7.28 6.94 2ddyA13 PHE 75 HE2 -0.43 -0.00 -0.30 -0.04 7.38 6.61 2ddyA13 PHE 75 HZ -0.54 0.16 -0.43 -0.04 7.32 6.46 2ddyA13 ASP 76 H 0.26 0.11 0.11 -0.55 8.40 8.33 2ddyA13 ASP 76 HA 0.09 0.13 0.48 -0.75 4.63 4.58 2ddyA13 ASP 76 HB2 0.04 0.05 -0.14 -0.04 2.71 2.63 2ddyA13 ASP 76 HB3 0.09 -0.04 0.01 -0.04 2.70 2.71 2ddyA13 GLY 77 H 0.02 -0.12 0.06 -0.55 8.43 7.84 2ddyA13 GLY 77 HA2 -0.02 -0.14 0.30 -0.51 4.01 3.63 2ddyA13 GLY 77 HA3 0.02 0.23 0.72 -0.51 4.01 4.47 2ddyA13 PRO 78 HA -0.06 0.00 0.31 -0.51 4.44 4.18 2ddyA13 PRO 78 HB2 -0.02 0.02 0.07 -0.04 2.28 2.31 2ddyA13 PRO 78 HB3 -0.03 0.05 -0.00 -0.04 2.02 2.00 2ddyA13 PRO 78 HG2 -0.00 0.05 0.12 -0.04 2.03 2.15 2ddyA13 PRO 78 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2ddyA13 PRO 78 HD2 0.01 0.23 0.13 -0.04 3.68 4.00 2ddyA13 PRO 78 HD3 0.01 0.02 0.18 -0.04 3.65 3.82 2ddyA13 GLY 79 H -0.07 0.18 0.28 -0.55 8.43 8.28 2ddyA13 GLY 79 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 2ddyA13 GLY 79 HA3 -0.02 0.14 0.73 -0.51 4.01 4.36 2ddyA13 ASN 80 H -0.00 0.07 0.12 -0.55 8.53 8.17 2ddyA13 ASN 80 HA 0.00 -0.01 0.30 -0.75 4.76 4.30 2ddyA13 ASN 80 HB2 0.01 -0.01 -0.07 -0.04 2.88 2.76 2ddyA13 ASN 80 HB3 0.02 0.15 0.01 -0.04 2.79 2.92 2ddyA13 ASN 80 HD21 0.03 0.06 0.05 -0.04 7.03 7.13 2ddyA13 ASN 80 HD22 0.01 0.02 0.06 -0.04 7.74 7.80 2ddyA13 THR 81 H 0.00 0.02 0.16 -0.55 8.28 7.92 2ddyA13 THR 81 HA -0.04 -0.01 0.58 -0.75 4.39 4.17 2ddyA13 THR 81 HB 0.07 -0.03 0.12 -0.04 4.32 4.44 2ddyA13 THR 81 HG23 0.06 0.01 -0.06 -0.04 1.22 1.18 2ddyA13 LEU 82 H -0.12 0.09 0.24 -0.55 8.37 8.04 2ddyA13 LEU 82 HA -0.10 0.23 0.92 -0.75 4.35 4.65 2ddyA13 LEU 82 HB2 -0.16 -0.01 0.10 -0.04 1.64 1.53 2ddyA13 LEU 82 HB3 -0.08 -0.03 0.09 -0.04 1.64 1.58 2ddyA13 LEU 82 HG -0.22 0.01 -0.00 -0.04 1.64 1.38 2ddyA13 LEU 82 HD13 -0.72 -0.01 -0.00 -0.04 0.93 0.16 2ddyA13 LEU 82 HD23 -0.19 0.04 -0.12 -0.04 0.89 0.58 2ddyA13 ALA 83 H -0.14 0.19 0.27 -0.55 8.40 8.17 2ddyA13 ALA 83 HA -0.26 0.06 0.62 -0.75 4.34 4.01 2ddyA13 ALA 83 HB3 -1.02 0.04 0.02 -0.04 1.41 0.41 2ddyA13 HIS 84 H -0.24 0.72 0.43 -0.55 8.41 8.77 2ddyA13 HIS 84 HA -0.23 0.13 0.65 -0.75 4.63 4.43 2ddyA13 HIS 84 HB2 -0.16 0.05 0.11 -0.04 3.26 3.22 2ddyA13 HIS 84 HB3 -0.06 0.02 -0.08 -0.04 3.20 3.03 2ddyA13 HIS 84 HD2 -0.15 -0.00 0.09 -0.04 6.97 6.86 2ddyA13 HIS 84 HE1 -0.26 0.06 -0.11 -0.04 7.75 7.40 2ddyA13 ALA 85 H -0.27 0.31 0.25 -0.55 8.40 8.14 2ddyA13 ALA 85 HA -0.95 0.23 0.89 -0.75 4.34 3.76 2ddyA13 ALA 85 HB3 -0.23 0.02 -0.10 -0.04 1.41 1.07 2ddyA13 PHE 86 H -0.50 0.53 0.13 -0.55 8.34 7.95 2ddyA13 PHE 86 HA -0.13 0.09 0.86 -0.75 4.62 4.68 2ddyA13 PHE 86 HB2 -0.06 0.04 -0.04 -0.04 3.15 3.05 2ddyA13 PHE 86 HB3 -0.09 -0.06 -0.00 -0.04 3.06 2.87 2ddyA13 PHE 86 HD2 -0.14 0.15 -0.15 -0.04 7.28 7.10 2ddyA13 PHE 86 HE2 -0.35 -0.04 -0.19 -0.04 7.38 6.75 2ddyA13 PHE 86 HZ -0.19 -0.09 -0.18 -0.04 7.32 6.83 2ddyA13 ALA 87 H 0.04 0.04 0.12 -0.55 8.40 8.05 2ddyA13 ALA 87 HA -0.07 0.15 0.38 -0.75 4.34 4.04 2ddyA13 ALA 87 HB3 -0.06 0.03 0.09 -0.04 1.41 1.42 2ddyA13 PRO 88 HA -0.86 0.01 0.38 -0.51 4.44 3.47 2ddyA13 PRO 88 HB2 -1.85 -0.02 -0.10 -0.04 2.28 0.27 2ddyA13 PRO 88 HB3 -1.80 0.22 0.10 -0.04 2.02 0.51 2ddyA13 PRO 88 HG2 -0.47 0.24 0.06 -0.04 2.03 1.82 2ddyA13 PRO 88 HG3 -0.44 0.10 -0.41 -0.04 2.03 1.24 2ddyA13 PRO 88 HD2 -0.22 0.19 0.19 -0.04 3.68 3.80 2ddyA13 PRO 88 HD3 -0.19 0.24 0.26 -0.04 3.65 3.92 2ddyA13 GLY 89 H -0.84 0.23 0.09 -0.55 8.43 7.37 2ddyA13 GLY 89 HA2 -0.10 -0.01 0.31 -0.51 4.01 3.70 2ddyA13 GLY 89 HA3 -0.14 0.13 0.67 -0.51 4.01 4.16 2ddyA13 THR 90 H 0.04 0.09 0.12 -0.55 8.28 7.98 2ddyA13 THR 90 HA 0.06 0.03 0.31 -0.75 4.39 4.04 2ddyA13 THR 90 HB 0.01 0.05 0.05 -0.04 4.32 4.40 2ddyA13 THR 90 HG23 0.01 -0.01 -0.18 -0.04 1.22 0.99 2ddyA13 GLY 91 H 0.05 -0.01 0.19 -0.55 8.43 8.12 2ddyA13 GLY 91 HA2 0.11 0.22 0.82 -0.51 4.01 4.65 2ddyA13 GLY 91 HA3 0.07 -0.05 0.39 -0.51 4.01 3.91 2ddyA13 LEU 92 H 0.03 -0.05 0.16 -0.55 8.37 7.96 2ddyA13 LEU 92 HA 0.09 0.04 0.38 -0.75 4.35 4.10 2ddyA13 LEU 92 HB2 -0.08 -0.02 0.11 -0.04 1.64 1.60 2ddyA13 LEU 92 HB3 -0.08 -0.07 0.11 -0.04 1.64 1.57 2ddyA13 LEU 92 HG -0.40 0.04 -0.22 -0.04 1.64 1.02 2ddyA13 LEU 92 HD13 -0.59 -0.01 -0.06 -0.04 0.93 0.23 2ddyA13 LEU 92 HD23 -0.37 -0.00 -0.13 -0.04 0.89 0.34 2ddyA13 GLY 93 H 0.10 -0.01 -0.30 -0.55 8.43 7.67 2ddyA13 GLY 93 HA2 0.17 -0.11 0.20 -0.51 4.01 3.76 2ddyA13 GLY 93 HA3 0.06 0.13 0.23 -0.51 4.01 3.92 2ddyA13 GLY 94 H 0.12 0.44 -0.32 -0.55 8.43 8.11 2ddyA13 GLY 94 HA2 0.25 0.02 0.37 -0.51 4.01 4.14 2ddyA13 GLY 94 HA3 0.68 0.13 0.50 -0.51 4.01 4.82 2ddyA13 ASP 95 H 0.27 0.24 -0.34 -0.55 8.40 8.02 2ddyA13 ASP 95 HA 0.03 -0.03 0.64 -0.75 4.63 4.52 2ddyA13 ASP 95 HB2 0.40 0.12 0.15 -0.04 2.71 3.34 2ddyA13 ASP 95 HB3 0.16 -0.12 0.05 -0.04 2.70 2.75 2ddyA13 ALA 96 H -0.16 0.70 0.43 -0.55 8.40 8.82 2ddyA13 ALA 96 HA -0.80 0.15 0.99 -0.75 4.34 3.92 2ddyA13 ALA 96 HB3 -0.21 0.01 0.02 -0.04 1.41 1.20 2ddyA13 HIS 97 H -0.27 0.70 0.46 -0.55 8.41 8.75 2ddyA13 HIS 97 HA -0.02 0.25 1.01 -0.75 4.63 5.12 2ddyA13 HIS 97 HB2 0.31 -0.04 -0.05 -0.04 3.26 3.44 2ddyA13 HIS 97 HB3 0.09 -0.03 -0.02 -0.04 3.20 3.20 2ddyA13 HIS 97 HD2 0.06 0.07 -0.17 -0.04 6.97 6.88 2ddyA13 HIS 97 HE1 0.40 0.01 -0.14 -0.04 7.75 7.97 2ddyA13 PHE 98 H 0.00 0.57 0.46 -0.55 8.34 8.82 2ddyA13 PHE 98 HA -0.24 0.16 1.03 -0.75 4.62 4.82 2ddyA13 PHE 98 HB2 -0.99 -0.00 0.05 -0.04 3.15 2.17 2ddyA13 PHE 98 HB3 -0.54 0.03 -0.05 -0.04 3.06 2.46 2ddyA13 PHE 98 HD2 -1.13 0.06 -0.15 -0.04 7.28 6.01 2ddyA13 PHE 98 HE2 -0.51 -0.00 -0.17 -0.04 7.38 6.66 2ddyA13 PHE 98 HZ -0.41 0.03 -0.21 -0.04 7.32 6.69 2ddyA13 ASP 99 H 0.10 0.60 0.32 -0.55 8.40 8.87 2ddyA13 ASP 99 HA -0.30 0.21 0.94 -0.75 4.63 4.72 2ddyA13 ASP 99 HB2 -0.05 0.17 0.35 -0.04 2.71 3.14 2ddyA13 ASP 99 HB3 -0.08 -0.09 0.16 -0.04 2.70 2.64 2ddyA13 GLU 100 H 0.14 0.65 0.33 -0.55 8.60 9.18 2ddyA13 GLU 100 HA 0.51 0.04 0.44 -0.75 4.29 4.53 2ddyA13 GLU 100 HB2 0.25 -0.07 -0.12 -0.04 2.09 2.12 2ddyA13 GLU 100 HB3 0.16 -0.01 -0.21 -0.04 1.99 1.89 2ddyA13 GLU 100 HG2 0.12 0.06 -0.12 -0.04 2.34 2.35 2ddyA13 GLU 100 HG3 0.13 0.04 -0.19 -0.04 2.34 2.29 2ddyA13 ASP 101 H 0.10 0.08 -0.23 -0.55 8.40 7.79 2ddyA13 ASP 101 HA 0.06 0.07 0.35 -0.75 4.63 4.35 2ddyA13 ASP 101 HB2 0.03 -0.11 0.11 -0.04 2.71 2.69 2ddyA13 ASP 101 HB3 -0.00 0.01 -0.15 -0.04 2.70 2.52 2ddyA13 GLU 102 H 0.10 0.37 -0.63 -0.55 8.60 7.89 2ddyA13 GLU 102 HA -0.16 0.06 0.49 -0.75 4.29 3.93 2ddyA13 GLU 102 HB2 -0.41 0.17 0.11 -0.04 2.09 1.92 2ddyA13 GLU 102 HB3 -0.49 -0.03 0.10 -0.04 1.99 1.52 2ddyA13 GLU 102 HG2 -0.14 -0.11 0.06 -0.04 2.34 2.11 2ddyA13 GLU 102 HG3 -0.09 -0.11 -0.08 -0.04 2.34 2.03 2ddyA13 ARG 103 H -0.34 0.11 0.20 -0.55 8.46 7.88 2ddyA13 ARG 103 HA -0.10 0.11 0.61 -0.75 4.34 4.21 2ddyA13 ARG 103 HB2 -0.14 0.00 0.12 -0.04 1.90 1.84 2ddyA13 ARG 103 HB3 -0.08 -0.05 -0.06 -0.04 1.80 1.57 2ddyA13 ARG 103 HG2 -0.02 0.01 0.06 -0.04 1.67 1.67 2ddyA13 ARG 103 HG3 -0.05 0.07 0.03 -0.04 1.67 1.67 2ddyA13 ARG 103 HD2 -0.05 -0.00 -0.00 -0.04 3.22 3.13 2ddyA13 ARG 103 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2ddyA13 TRP 104 H 0.11 0.23 0.23 -0.55 7.97 7.99 2ddyA13 TRP 104 HA 0.10 0.27 0.91 -0.75 4.62 5.15 2ddyA13 TRP 104 HB2 0.08 -0.13 0.08 -0.04 3.23 3.21 2ddyA13 TRP 104 HB3 0.23 -0.02 -0.04 -0.04 3.23 3.36 2ddyA13 TRP 104 HD1 0.06 -0.01 0.03 -0.04 7.22 7.26 2ddyA13 TRP 104 HE1 0.11 0.40 -0.02 -0.04 10.20 10.65 2ddyA13 TRP 104 HE3 0.09 0.00 -0.16 -0.04 7.59 7.48 2ddyA13 TRP 104 HZ2 0.02 0.00 0.12 -0.04 7.44 7.54 2ddyA13 TRP 104 HZ3 -0.01 -0.01 -0.15 -0.04 7.13 6.92 2ddyA13 TRP 104 HH2 -0.05 -0.03 -0.15 -0.04 7.19 6.92 2ddyA13 THR 105 H 0.32 0.77 0.20 -0.55 8.28 9.02 2ddyA13 THR 105 HA 0.14 0.20 0.79 -0.75 4.39 4.76 2ddyA13 THR 105 HB 0.08 0.08 -0.26 -0.04 4.32 4.19 2ddyA13 THR 105 HG23 0.11 0.02 -0.44 -0.04 1.22 0.87 2ddyA13 ASP 106 H 0.09 0.21 0.10 -0.55 8.40 8.25 2ddyA13 ASP 106 HA 0.15 0.02 0.64 -0.75 4.63 4.69 2ddyA13 ASP 106 HB2 0.05 0.07 0.05 -0.04 2.71 2.84 2ddyA13 ASP 106 HB3 0.02 -0.02 0.07 -0.04 2.70 2.74 2ddyA13 GLY 107 H 0.10 -0.05 -0.28 -0.55 8.43 7.65 2ddyA13 GLY 107 HA2 0.11 0.10 0.40 -0.51 4.01 4.12 2ddyA13 GLY 107 HA3 0.08 0.13 0.31 -0.51 4.01 4.02 2ddyA13 SER 108 H 0.08 0.33 0.06 -0.55 8.46 8.39 2ddyA13 SER 108 HA 0.04 0.14 0.43 -0.75 4.49 4.34 2ddyA13 SER 108 HB2 0.04 -0.05 -0.17 -0.04 3.95 3.73 2ddyA13 SER 108 HB3 0.04 0.07 -0.02 -0.04 3.93 3.97 2ddyA13 SER 109 H 0.02 0.15 0.13 -0.55 8.46 8.22 2ddyA13 SER 109 HA 0.02 0.07 0.57 -0.75 4.49 4.40 2ddyA13 SER 109 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 2ddyA13 SER 109 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 2ddyA13 LEU 110 H 0.02 0.18 0.06 -0.55 8.37 8.08 2ddyA13 LEU 110 HA 0.00 0.03 0.37 -0.75 4.35 4.00 2ddyA13 LEU 110 HB2 0.00 0.01 -0.33 -0.04 1.64 1.29 2ddyA13 LEU 110 HB3 -0.00 0.04 0.08 -0.04 1.64 1.72 2ddyA13 LEU 110 HG -0.00 -0.01 0.03 -0.04 1.64 1.61 2ddyA13 LEU 110 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.84 2ddyA13 LEU 110 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 2ddyA13 GLY 111 H 0.02 0.58 -0.32 -0.55 8.43 8.17 2ddyA13 GLY 111 HA2 -0.06 0.06 0.28 -0.51 4.01 3.78 2ddyA13 GLY 111 HA3 0.01 -0.02 0.03 -0.51 4.01 3.52 2ddyA13 ILE 112 H -0.16 0.35 0.05 -0.55 8.25 7.94 2ddyA13 ILE 112 HA 0.16 0.08 0.49 -0.75 4.18 4.16 2ddyA13 ILE 112 HB -0.70 0.12 0.19 -0.04 1.89 1.46 2ddyA13 ILE 112 HG12 -0.20 0.00 0.01 -0.04 1.49 1.26 2ddyA13 ILE 112 HG13 -0.04 0.04 -0.02 -0.04 1.21 1.14 2ddyA13 ILE 112 HG23 -0.05 -0.00 -0.16 -0.04 0.93 0.67 2ddyA13 ILE 112 HD13 -0.55 0.01 0.07 -0.04 0.88 0.37 2ddyA13 ASN 113 H 0.25 0.21 0.09 -0.55 8.53 8.52 2ddyA13 ASN 113 HA 0.26 0.22 0.45 -0.75 4.76 4.94 2ddyA13 ASN 113 HB2 0.19 0.04 -0.19 -0.04 2.88 2.88 2ddyA13 ASN 113 HB3 0.26 -0.03 0.10 -0.04 2.79 3.08 2ddyA13 ASN 113 HD21 0.28 0.66 0.08 -0.04 7.03 8.01 2ddyA13 ASN 113 HD22 0.40 0.03 0.04 -0.04 7.74 8.17 2ddyA13 PHE 114 H 0.44 0.77 0.36 -0.55 8.34 9.36 2ddyA13 PHE 114 HA 0.31 0.08 0.36 -0.75 4.62 4.62 2ddyA13 PHE 114 HB2 0.20 -0.01 -0.01 -0.04 3.15 3.28 2ddyA13 PHE 114 HB3 0.10 0.03 0.01 -0.04 3.06 3.16 2ddyA13 PHE 114 HD2 -0.13 0.01 -0.32 -0.04 7.28 6.79 2ddyA13 PHE 114 HE2 -0.31 -0.01 -0.09 -0.04 7.38 6.93 2ddyA13 PHE 114 HZ -0.14 0.05 -0.08 -0.04 7.32 7.11 2ddyA13 LEU 115 H 0.34 0.17 -0.17 -0.55 8.37 8.15 2ddyA13 LEU 115 HA 0.32 0.07 0.32 -0.75 4.35 4.29 2ddyA13 LEU 115 HB2 0.31 0.02 0.14 -0.04 1.64 2.07 2ddyA13 LEU 115 HB3 0.47 0.07 0.06 -0.04 1.64 2.20 2ddyA13 LEU 115 HG 0.50 -0.01 -0.05 -0.04 1.64 2.04 2ddyA13 LEU 115 HD13 0.21 -0.02 0.04 -0.04 0.93 1.11 2ddyA13 LEU 115 HD23 0.30 0.03 -0.01 -0.04 0.89 1.17 2ddyA13 TYR 116 H 0.06 0.03 -0.37 -0.55 8.29 7.47 2ddyA13 TYR 116 HA -1.33 0.07 0.38 -0.75 4.56 2.92 2ddyA13 TYR 116 HB2 -0.37 0.07 0.07 -0.04 3.06 2.79 2ddyA13 TYR 116 HB3 -0.05 0.12 0.07 -0.04 2.98 3.07 2ddyA13 TYR 116 HD2 -0.23 -0.06 -0.03 -0.04 7.15 6.80 2ddyA13 TYR 116 HE2 0.28 -0.08 -0.06 -0.04 6.85 6.95 2ddyA13 ALA 117 H 0.08 0.35 -0.32 -0.55 8.40 7.96 2ddyA13 ALA 117 HA -0.11 0.07 0.32 -0.75 4.34 3.86 2ddyA13 ALA 117 HB3 0.13 0.01 0.03 -0.04 1.41 1.55 2ddyA13 ALA 118 H -0.16 0.75 -0.05 -0.55 8.40 8.40 2ddyA13 ALA 118 HA 0.00 -0.00 0.36 -0.75 4.34 3.94 2ddyA13 ALA 118 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 2ddyA13 THR 119 H 0.03 0.63 -0.18 -0.55 8.28 8.21 2ddyA13 THR 119 HA 0.32 0.00 0.17 -0.75 4.39 4.13 2ddyA13 THR 119 HB -0.00 0.08 0.10 -0.04 4.32 4.46 2ddyA13 THR 119 HG23 0.37 -0.02 -0.14 -0.04 1.22 1.39 2ddyA13 HIS 120 H -0.00 0.60 -0.26 -0.55 8.41 8.20 2ddyA13 HIS 120 HA -0.06 -0.01 0.39 -0.75 4.63 4.20 2ddyA13 HIS 120 HB2 -0.33 0.12 0.12 -0.04 3.26 3.13 2ddyA13 HIS 120 HB3 -0.19 0.06 0.18 -0.04 3.20 3.20 2ddyA13 HIS 120 HD2 -0.14 0.08 0.00 -0.04 6.97 6.87 2ddyA13 HIS 120 HE1 0.43 -0.05 -0.09 -0.04 7.75 7.99 2ddyA13 GLU 121 H -0.01 0.53 -0.06 -0.55 8.60 8.51 2ddyA13 GLU 121 HA 0.05 -0.01 0.28 -0.75 4.29 3.86 2ddyA13 GLU 121 HB2 -0.05 0.03 0.07 -0.04 2.09 2.10 2ddyA13 GLU 121 HB3 -0.17 -0.03 -0.08 -0.04 1.99 1.67 2ddyA13 GLU 121 HG2 -0.26 0.17 -0.04 -0.04 2.34 2.16 2ddyA13 GLU 121 HG3 -0.69 -0.07 -0.14 -0.04 2.34 1.39 2ddyA13 LEU 122 H -0.11 0.77 -0.09 -0.55 8.37 8.39 2ddyA13 LEU 122 HA -0.19 0.03 0.33 -0.75 4.35 3.76 2ddyA13 LEU 122 HB2 -0.19 0.12 -0.13 -0.04 1.64 1.40 2ddyA13 LEU 122 HB3 -0.41 -0.00 -0.12 -0.04 1.64 1.07 2ddyA13 LEU 122 HG -0.18 -0.04 -0.12 -0.04 1.64 1.26 2ddyA13 LEU 122 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.73 2ddyA13 LEU 122 HD23 -0.06 -0.06 -0.05 -0.04 0.89 0.68 2ddyA13 GLY 123 H -0.42 0.56 -0.25 -0.55 8.43 7.77 2ddyA13 GLY 123 HA2 -2.24 0.02 0.49 -0.51 4.01 1.76 2ddyA13 GLY 123 HA3 -0.42 0.12 0.28 -0.51 4.01 3.48 2ddyA13 HIS 124 H -0.38 0.39 -0.46 -0.55 8.41 7.42 2ddyA13 HIS 124 HA -0.16 -0.10 0.31 -0.75 4.63 3.93 2ddyA13 HIS 124 HB2 -0.16 0.16 0.03 -0.04 3.26 3.25 2ddyA13 HIS 124 HB3 -0.15 -0.09 -0.07 -0.04 3.20 2.84 2ddyA13 HIS 124 HD2 -0.08 -0.06 -0.06 -0.04 6.97 6.73 2ddyA13 HIS 124 HE1 -0.64 0.03 -0.45 -0.04 7.75 6.65 2ddyA13 SER 125 H -0.11 0.40 -0.07 -0.55 8.46 8.14 2ddyA13 SER 125 HA 0.07 0.07 0.45 -0.75 4.49 4.32 2ddyA13 SER 125 HB2 -0.06 0.06 0.09 -0.04 3.95 4.01 2ddyA13 SER 125 HB3 0.21 -0.05 0.04 -0.04 3.93 4.08 2ddyA13 LEU 126 H -0.26 0.42 -0.44 -0.55 8.37 7.55 2ddyA13 LEU 126 HA 0.26 0.00 0.62 -0.75 4.35 4.49 2ddyA13 LEU 126 HB2 -0.58 0.09 0.15 -0.04 1.64 1.26 2ddyA13 LEU 126 HB3 -0.09 0.05 -0.00 -0.04 1.64 1.56 2ddyA13 LEU 126 HG 0.26 -0.02 -0.01 -0.04 1.64 1.83 2ddyA13 LEU 126 HD13 0.27 -0.01 0.08 -0.04 0.93 1.22 2ddyA13 LEU 126 HD23 0.17 -0.02 -0.07 -0.04 0.89 0.93 2ddyA13 GLY 127 H -0.10 0.26 -0.10 -0.55 8.43 7.94 2ddyA13 GLY 127 HA2 -0.14 0.05 0.38 -0.51 4.01 3.79 2ddyA13 GLY 127 HA3 -0.04 0.03 0.68 -0.51 4.01 4.16 2ddyA13 MET 128 H -0.03 0.57 0.34 -0.55 8.47 8.80 2ddyA13 MET 128 HA 0.14 -0.02 0.35 -0.75 4.52 4.25 2ddyA13 MET 128 HB2 0.03 0.22 0.08 -0.04 2.15 2.44 2ddyA13 MET 128 HB3 0.07 -0.28 0.20 -0.04 2.03 1.97 2ddyA13 MET 128 HG2 -0.02 0.08 0.05 -0.04 2.63 2.70 2ddyA13 MET 128 HG3 0.03 0.08 0.13 -0.04 2.56 2.75 2ddyA13 MET 128 HE3 -0.12 0.03 0.00 -0.04 2.10 1.97 2ddyA13 GLY 129 H 0.16 -0.04 0.09 -0.55 8.43 8.10 2ddyA13 GLY 129 HA2 0.14 0.01 0.27 -0.51 4.01 3.92 2ddyA13 GLY 129 HA3 0.12 0.17 0.60 -0.51 4.01 4.39 2ddyA13 HIS 130 H 0.22 0.13 0.20 -0.55 8.41 8.42 2ddyA13 HIS 130 HA 0.13 0.27 0.88 -0.75 4.63 5.16 2ddyA13 HIS 130 HB2 0.10 -0.11 0.12 -0.04 3.26 3.33 2ddyA13 HIS 130 HB3 0.09 0.07 0.10 -0.04 3.20 3.41 2ddyA13 HIS 130 HD2 -0.06 -0.01 0.00 -0.04 6.97 6.85 2ddyA13 HIS 130 HE1 0.34 -0.03 -0.02 -0.04 7.75 8.00 2ddyA13 SER 131 H 0.15 0.49 0.26 -0.55 8.46 8.81 2ddyA13 SER 131 HA 0.12 0.13 0.45 -0.75 4.49 4.43 2ddyA13 SER 131 HB2 0.13 -0.05 -0.37 -0.04 3.95 3.62 2ddyA13 SER 131 HB3 0.12 -0.10 -0.02 -0.04 3.93 3.89 2ddyA13 SER 132 H 0.10 0.15 0.02 -0.55 8.46 8.19 2ddyA13 SER 132 HA 0.21 0.20 0.74 -0.75 4.49 4.88 2ddyA13 SER 132 HB2 0.06 -0.01 0.11 -0.04 3.95 4.07 2ddyA13 SER 132 HB3 0.09 0.02 0.18 -0.04 3.93 4.17 2ddyA13 ASP 133 H 0.19 0.27 0.04 -0.55 8.40 8.36 2ddyA13 ASP 133 HA -0.00 0.30 0.92 -0.75 4.63 5.10 2ddyA13 ASP 133 HB2 0.06 -0.06 0.02 -0.04 2.71 2.69 2ddyA13 ASP 133 HB3 0.01 -0.14 -0.07 -0.04 2.70 2.47 2ddyA13 PRO 134 HA -0.58 0.17 0.26 -0.51 4.44 3.79 2ddyA13 PRO 134 HB2 -0.13 0.05 0.01 -0.04 2.28 2.18 2ddyA13 PRO 134 HB3 -0.14 0.06 0.09 -0.04 2.02 1.99 2ddyA13 PRO 134 HG2 -0.07 0.03 0.04 -0.04 2.03 1.99 2ddyA13 PRO 134 HG3 -0.06 0.09 0.07 -0.04 2.03 2.09 2ddyA13 PRO 134 HD2 -0.05 0.03 0.16 -0.04 3.68 3.79 2ddyA13 PRO 134 HD3 -0.06 0.22 0.25 -0.04 3.65 4.02 2ddyA13 ASN 135 H -0.09 0.04 -0.40 -0.55 8.53 7.53 2ddyA13 ASN 135 HA -0.01 0.23 0.72 -0.75 4.76 4.94 2ddyA13 ASN 135 HB2 -0.01 -0.04 0.02 -0.04 2.88 2.81 2ddyA13 ASN 135 HB3 0.01 -0.01 0.16 -0.04 2.79 2.92 2ddyA13 ASN 135 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.00 2ddyA13 ASN 135 HD22 -0.03 0.06 -0.03 -0.04 7.74 7.70 2ddyA13 ALA 136 H -0.00 0.49 -0.20 -0.55 8.40 8.14 2ddyA13 ALA 136 HA 0.10 -0.05 0.76 -0.75 4.34 4.38 2ddyA13 ALA 136 HB3 0.15 0.05 -0.01 -0.04 1.41 1.57 2ddyA13 VAL 137 H 0.18 0.27 0.18 -0.55 8.24 8.32 2ddyA13 VAL 137 HA 0.44 0.16 0.43 -0.75 4.13 4.41 2ddyA13 VAL 137 HB 0.26 0.01 0.18 -0.04 2.12 2.53 2ddyA13 VAL 137 HG13 0.07 -0.02 0.01 -0.04 0.97 0.99 2ddyA13 VAL 137 HG23 0.35 0.02 -0.10 -0.04 0.95 1.19 2ddyA13 MET 138 H 0.05 -0.07 -0.33 -0.55 8.47 7.58 2ddyA13 MET 138 HA -0.79 0.25 0.73 -0.75 4.52 3.95 2ddyA13 MET 138 HB2 -0.03 -0.14 -0.03 -0.04 2.15 1.91 2ddyA13 MET 138 HB3 -0.10 0.01 0.25 -0.04 2.03 2.14 2ddyA13 MET 138 HG2 -0.54 0.23 0.09 -0.04 2.63 2.38 2ddyA13 MET 138 HG3 -1.05 -0.03 0.05 -0.04 2.56 1.49 2ddyA13 MET 138 HE3 0.20 -0.02 -0.08 -0.04 2.10 2.15 2ddyA13 TYR 139 H 0.27 0.42 -0.53 -0.55 8.29 7.90 2ddyA13 TYR 139 HA 0.10 -0.00 0.47 -0.75 4.56 4.38 2ddyA13 TYR 139 HB2 0.13 -0.19 0.15 -0.04 3.06 3.10 2ddyA13 TYR 139 HB3 0.19 -0.01 0.07 -0.04 2.98 3.19 2ddyA13 TYR 139 HD2 0.09 -0.20 0.02 -0.04 7.15 7.02 2ddyA13 TYR 139 HE2 0.04 -0.06 -0.04 -0.04 6.85 6.75 2ddyA13 PRO 140 HA -0.01 0.11 0.66 -0.51 4.44 4.68 2ddyA13 PRO 140 HB2 -0.19 -0.11 0.10 -0.04 2.28 2.04 2ddyA13 PRO 140 HB3 -0.19 0.05 0.16 -0.04 2.02 2.00 2ddyA13 PRO 140 HG2 -0.23 -0.01 0.06 -0.04 2.03 1.81 2ddyA13 PRO 140 HG3 -0.28 0.06 0.16 -0.04 2.03 1.93 2ddyA13 PRO 140 HD2 -0.05 -0.01 0.30 -0.04 3.68 3.87 2ddyA13 PRO 140 HD3 -0.03 0.28 0.38 -0.04 3.65 4.24 2ddyA13 THR 141 H -0.15 0.08 0.09 -0.55 8.28 7.75 2ddyA13 THR 141 HA -0.05 -0.05 0.35 -0.75 4.39 3.88 2ddyA13 THR 141 HB -0.24 0.12 -0.04 -0.04 4.32 4.12 2ddyA13 THR 141 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 2ddyA13 TYR 142 H 0.10 -0.00 -0.02 -0.55 8.29 7.82 2ddyA13 TYR 142 HA 0.08 0.10 0.20 -0.75 4.56 4.19 2ddyA13 TYR 142 HB2 -0.01 -0.05 0.10 -0.04 3.06 3.06 2ddyA13 TYR 142 HB3 0.00 -0.01 0.07 -0.04 2.98 3.00 2ddyA13 TYR 142 HD2 0.07 0.05 -0.06 -0.04 7.15 7.17 2ddyA13 TYR 142 HE2 0.21 0.01 -0.07 -0.04 6.85 6.96 2ddyA13 GLY 143 H 0.09 0.41 0.32 -0.55 8.43 8.71 2ddyA13 GLY 143 HA2 -0.11 -0.02 0.37 -0.51 4.01 3.74 2ddyA13 GLY 143 HA3 0.05 0.14 0.45 -0.51 4.01 4.13 2ddyA13 ASN 144 H -0.03 0.12 0.11 -0.55 8.53 8.19 2ddyA13 ASN 144 HA -0.03 -0.02 0.41 -0.75 4.76 4.36 2ddyA13 ASN 144 HB2 0.02 -0.02 -0.24 -0.04 2.88 2.60 2ddyA13 ASN 144 HB3 -0.09 0.20 0.18 -0.04 2.79 3.04 2ddyA13 ASN 144 HD21 -0.07 0.03 0.00 -0.04 7.03 6.95 2ddyA13 ASN 144 HD22 -0.04 -0.04 0.01 -0.04 7.74 7.63 2ddyA13 GLY 145 H 0.02 0.66 0.11 -0.55 8.43 8.68 2ddyA13 GLY 145 HA2 -0.01 0.04 0.50 -0.51 4.01 4.03 2ddyA13 GLY 145 HA3 0.09 0.05 0.23 -0.51 4.01 3.87 2ddyA13 ASP 146 H -0.05 0.20 0.11 -0.55 8.40 8.10 2ddyA13 ASP 146 HA -0.07 0.15 0.71 -0.75 4.63 4.66 2ddyA13 ASP 146 HB2 -0.04 0.06 0.09 -0.04 2.71 2.78 2ddyA13 ASP 146 HB3 -0.05 0.11 0.20 -0.04 2.70 2.92 2ddyA13 PRO 147 HA -0.55 0.19 0.59 -0.51 4.44 4.15 2ddyA13 PRO 147 HB2 0.19 -0.14 0.01 -0.04 2.28 2.30 2ddyA13 PRO 147 HB3 0.30 0.10 0.03 -0.04 2.02 2.41 2ddyA13 PRO 147 HG2 0.07 0.04 0.04 -0.04 2.03 2.13 2ddyA13 PRO 147 HG3 0.06 0.10 0.01 -0.04 2.03 2.16 2ddyA13 PRO 147 HD2 -0.04 0.01 0.22 -0.04 3.68 3.83 2ddyA13 PRO 147 HD3 -0.12 0.48 0.11 -0.04 3.65 4.08 2ddyA13 GLN 148 H 0.01 0.16 -0.07 -0.55 8.47 8.01 2ddyA13 GLN 148 HA 0.08 0.01 0.30 -0.75 4.36 3.99 2ddyA13 GLN 148 HB2 0.01 0.01 -0.01 -0.04 2.15 2.12 2ddyA13 GLN 148 HB3 0.03 0.05 -0.11 -0.04 2.02 1.94 2ddyA13 GLN 148 HG2 0.02 -0.02 -0.25 -0.04 2.40 2.11 2ddyA13 GLN 148 HG3 0.05 0.10 -0.43 -0.04 2.39 2.07 2ddyA13 GLN 148 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 2ddyA13 GLN 148 HE22 -0.01 0.04 0.03 -0.04 7.69 7.71 2ddyA13 ASN 149 H -0.01 0.06 -0.68 -0.55 8.53 7.36 2ddyA13 ASN 149 HA -0.02 0.18 0.73 -0.75 4.76 4.90 2ddyA13 ASN 149 HB2 -0.02 -0.01 0.10 -0.04 2.88 2.90 2ddyA13 ASN 149 HB3 -0.03 0.05 -0.02 -0.04 2.79 2.75 2ddyA13 ASN 149 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.85 2ddyA13 ASN 149 HD22 -0.02 0.06 -0.09 -0.04 7.74 7.65 2ddyA13 PHE 150 H -0.05 0.26 0.06 -0.55 8.34 8.06 2ddyA13 PHE 150 HA -0.09 0.19 0.89 -0.75 4.62 4.86 2ddyA13 PHE 150 HB2 -0.13 -0.03 0.09 -0.04 3.15 3.04 2ddyA13 PHE 150 HB3 -0.48 0.07 -0.06 -0.04 3.06 2.55 2ddyA13 PHE 150 HD2 0.15 0.05 -0.14 -0.04 7.28 7.30 2ddyA13 PHE 150 HE2 0.15 -0.01 -0.13 -0.04 7.38 7.35 2ddyA13 PHE 150 HZ 0.15 0.02 -0.19 -0.04 7.32 7.26 2ddyA13 LYS 151 H 0.19 0.32 0.18 -0.55 8.42 8.55 2ddyA13 LYS 151 HA -0.29 0.11 0.33 -0.75 4.32 3.72 2ddyA13 LYS 151 HB2 -0.11 0.02 0.07 -0.04 1.87 1.80 2ddyA13 LYS 151 HB3 -0.20 0.16 0.04 -0.04 1.79 1.74 2ddyA13 LYS 151 HG2 -0.03 -0.01 -0.30 -0.04 1.46 1.09 2ddyA13 LYS 151 HG3 -0.06 0.04 -0.12 -0.04 1.46 1.27 2ddyA13 LYS 151 HD2 -0.09 -0.03 -0.66 -0.04 1.69 0.87 2ddyA13 LYS 151 HD3 -0.01 -0.03 -0.14 -0.04 1.68 1.46 2ddyA13 LYS 151 HE2 -0.06 0.03 -0.12 -0.04 2.99 2.80 2ddyA13 LYS 151 HE3 -0.05 0.02 -0.17 -0.04 2.99 2.75 2ddyA13 LEU 152 H -0.04 0.26 0.09 -0.55 8.37 8.13 2ddyA13 LEU 152 HA 0.02 -0.05 0.49 -0.75 4.35 4.06 2ddyA13 LEU 152 HB2 -0.11 0.09 0.15 -0.04 1.64 1.72 2ddyA13 LEU 152 HB3 -0.17 -0.04 0.00 -0.04 1.64 1.39 2ddyA13 LEU 152 HG -0.19 -0.05 -0.02 -0.04 1.64 1.35 2ddyA13 LEU 152 HD13 -0.11 0.01 -0.00 -0.04 0.93 0.79 2ddyA13 LEU 152 HD23 -0.63 0.04 -0.11 -0.04 0.89 0.15 2ddyA13 SER 153 H 0.06 0.21 0.36 -0.55 8.46 8.55 2ddyA13 SER 153 HA 0.01 0.22 0.58 -0.75 4.49 4.54 2ddyA13 SER 153 HB2 0.06 0.20 0.20 -0.04 3.95 4.38 2ddyA13 SER 153 HB3 0.06 -0.20 0.38 -0.04 3.93 4.13 2ddyA13 GLN 154 H 0.02 0.10 0.20 -0.55 8.47 8.25 2ddyA13 GLN 154 HA -0.01 0.32 0.90 -0.75 4.36 4.82 2ddyA13 GLN 154 HB2 0.02 -0.06 0.11 -0.04 2.15 2.18 2ddyA13 GLN 154 HB3 0.01 0.09 -0.00 -0.04 2.02 2.08 2ddyA13 GLN 154 HG2 0.00 0.12 -0.04 -0.04 2.40 2.45 2ddyA13 GLN 154 HG3 0.00 -0.05 -0.35 -0.04 2.39 1.96 2ddyA13 GLN 154 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2ddyA13 GLN 154 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2ddyA13 ASP 155 H 0.04 0.02 0.20 -0.55 8.40 8.10 2ddyA13 ASP 155 HA 0.05 0.15 0.35 -0.75 4.63 4.42 2ddyA13 ASP 155 HB2 0.09 0.18 -0.09 -0.04 2.71 2.84 2ddyA13 ASP 155 HB3 0.07 -0.01 0.10 -0.04 2.70 2.81 2ddyA13 ASP 156 H -0.00 -0.11 -0.59 -0.55 8.40 7.16 2ddyA13 ASP 156 HA -0.03 0.20 0.36 -0.75 4.63 4.41 2ddyA13 ASP 156 HB2 -0.06 -0.19 0.07 -0.04 2.71 2.49 2ddyA13 ASP 156 HB3 -0.19 0.09 -0.06 -0.04 2.70 2.50 2ddyA13 ILE 157 H -0.07 0.03 -0.32 -0.55 8.25 7.35 2ddyA13 ILE 157 HA -0.09 0.10 0.33 -0.75 4.18 3.76 2ddyA13 ILE 157 HB -0.04 0.06 0.11 -0.04 1.89 1.98 2ddyA13 ILE 157 HG12 -0.05 0.08 0.06 -0.04 1.49 1.53 2ddyA13 ILE 157 HG13 -0.07 0.02 0.03 -0.04 1.21 1.15 2ddyA13 ILE 157 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.81 2ddyA13 ILE 157 HD13 -0.09 0.04 -0.09 -0.04 0.88 0.70 2ddyA13 LYS 158 H -0.01 0.67 -0.22 -0.55 8.42 8.30 2ddyA13 LYS 158 HA -0.01 0.03 0.28 -0.75 4.32 3.86 2ddyA13 LYS 158 HB2 0.01 0.01 -0.05 -0.04 1.87 1.80 2ddyA13 LYS 158 HB3 0.02 0.07 0.02 -0.04 1.79 1.86 2ddyA13 LYS 158 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 2ddyA13 LYS 158 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.40 2ddyA13 LYS 158 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 2ddyA13 LYS 158 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 2ddyA13 LYS 158 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2ddyA13 LYS 158 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.93 2ddyA13 GLY 159 H 0.02 0.32 -0.35 -0.55 8.43 7.87 2ddyA13 GLY 159 HA2 0.01 -0.00 0.42 -0.51 4.01 3.93 2ddyA13 GLY 159 HA3 0.08 0.09 0.34 -0.51 4.01 4.01 2ddyA13 ILE 160 H 0.02 0.60 0.02 -0.55 8.25 8.34 2ddyA13 ILE 160 HA 0.16 0.05 0.28 -0.75 4.18 3.92 2ddyA13 ILE 160 HB -0.04 -0.02 0.13 -0.04 1.89 1.91 2ddyA13 ILE 160 HG12 -0.05 0.00 0.03 -0.04 1.49 1.43 2ddyA13 ILE 160 HG13 -0.21 -0.02 -0.03 -0.04 1.21 0.92 2ddyA13 ILE 160 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.79 2ddyA13 ILE 160 HD13 0.48 0.01 -0.04 -0.04 0.88 1.30 2ddyA13 GLN 161 H 0.01 0.88 -0.02 -0.55 8.47 8.79 2ddyA13 GLN 161 HA 0.04 0.01 0.47 -0.75 4.36 4.13 2ddyA13 GLN 161 HB2 0.00 -0.13 0.08 -0.04 2.15 2.06 2ddyA13 GLN 161 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 2ddyA13 GLN 161 HG2 -0.02 0.13 0.03 -0.04 2.40 2.50 2ddyA13 GLN 161 HG3 -0.02 0.02 -0.36 -0.04 2.39 1.99 2ddyA13 GLN 161 HE21 -0.01 0.03 -0.34 -0.04 6.97 6.61 2ddyA13 GLN 161 HE22 -0.01 -0.13 -0.28 -0.04 7.69 7.23 2ddyA13 LYS 162 H -0.03 0.30 -0.53 -0.55 8.42 7.61 2ddyA13 LYS 162 HA -0.07 0.04 0.59 -0.75 4.32 4.13 2ddyA13 LYS 162 HB2 -0.09 -0.03 0.11 -0.04 1.87 1.82 2ddyA13 LYS 162 HB3 -0.08 0.13 0.22 -0.04 1.79 2.01 2ddyA13 LYS 162 HG2 -0.17 -0.06 -0.04 -0.04 1.46 1.16 2ddyA13 LYS 162 HG3 -0.14 0.02 0.04 -0.04 1.46 1.33 2ddyA13 LYS 162 HD2 -0.24 -0.04 -0.02 -0.04 1.69 1.35 2ddyA13 LYS 162 HD3 -0.35 -0.08 -0.01 -0.04 1.68 1.19 2ddyA13 LYS 162 HE2 -0.12 0.04 0.04 -0.04 2.99 2.91 2ddyA13 LYS 162 HE3 -0.11 0.02 -0.00 -0.04 2.99 2.86 2ddyA13 LEU 163 H -0.09 0.43 -0.07 -0.55 8.37 8.09 2ddyA13 LEU 163 HA -0.35 0.03 0.59 -0.75 4.35 3.87 2ddyA13 LEU 163 HB2 -0.17 0.05 0.18 -0.04 1.64 1.66 2ddyA13 LEU 163 HB3 -1.34 -0.02 -0.01 -0.04 1.64 0.22 2ddyA13 LEU 163 HG -0.14 -0.06 -0.03 -0.04 1.64 1.37 2ddyA13 LEU 163 HD13 0.12 -0.01 -0.21 -0.04 0.93 0.79 2ddyA13 LEU 163 HD23 -0.18 0.00 -0.04 -0.04 0.89 0.63 2ddyA13 TYR 164 H 0.00 0.65 0.10 -0.55 8.29 8.50 2ddyA13 TYR 164 HA 0.02 0.14 0.78 -0.75 4.56 4.74 2ddyA13 TYR 164 HB2 0.04 0.00 0.09 -0.04 3.06 3.15 2ddyA13 TYR 164 HB3 0.03 -0.06 0.18 -0.04 2.98 3.08 2ddyA13 TYR 164 HD2 0.05 0.04 -0.01 -0.04 7.15 7.18 2ddyA13 TYR 164 HE2 0.08 -0.01 -0.04 -0.04 6.85 6.85 2ddyA13 GLY 165 H 0.03 0.38 -0.03 -0.55 8.43 8.26 2ddyA13 GLY 165 HA2 0.05 0.10 0.81 -0.51 4.01 4.46 2ddyA13 GLY 165 HA3 0.04 -0.11 0.47 -0.51 4.01 3.90 2ddyA13 LYS 166 H 0.01 0.14 0.20 -0.55 8.42 8.22 2ddyA13 LYS 166 HA -0.01 0.11 0.26 -0.75 4.32 3.94 2ddyA13 LYS 166 HB2 0.01 0.07 -0.19 -0.04 1.87 1.71 2ddyA13 LYS 166 HB3 0.00 -0.07 -0.09 -0.04 1.79 1.59 2ddyA13 LYS 166 HG2 -0.01 -0.04 0.12 -0.04 1.46 1.49 2ddyA13 LYS 166 HG3 -0.01 0.13 0.15 -0.04 1.46 1.70 2ddyA13 LYS 166 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2ddyA13 LYS 166 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2ddyA13 LYS 166 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.94 2ddyA13 LYS 166 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2ddyA13 ARG 167 H 0.01 0.08 0.23 -0.55 8.46 8.22 2ddyA13 ARG 167 HA 0.00 0.12 0.73 -0.75 4.34 4.44 2ddyA13 ARG 167 HB2 0.01 -0.01 0.15 -0.04 1.90 2.00 2ddyA13 ARG 167 HB3 0.00 0.04 -0.02 -0.04 1.80 1.79 2ddyA13 ARG 167 HG2 0.00 0.01 0.08 -0.04 1.67 1.72 2ddyA13 ARG 167 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 2ddyA13 ARG 167 HD2 0.00 0.12 0.16 -0.04 3.22 3.46 2ddyA13 ARG 167 HD3 0.00 -0.03 0.09 -0.04 3.22 3.25 2ddyA13 SER 168 H -0.00 0.28 0.24 -0.55 8.46 8.43 2ddyA13 SER 168 HA -0.00 0.18 0.62 -0.75 4.49 4.53 2ddyA13 SER 168 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2ddyA13 SER 168 HB3 -0.00 0.08 -0.15 -0.04 3.93 3.82 2ddyA13 ASN 169 H -0.01 0.44 0.19 -0.55 8.53 8.61 2ddyA13 ASN 169 HA -0.00 -0.00 0.24 -0.75 4.76 4.24 2ddyA13 ASN 169 HB2 -0.00 0.02 -0.24 -0.04 2.88 2.61 2ddyA13 ASN 169 HB3 -0.01 0.01 -0.10 -0.04 2.79 2.65 2ddyA13 ASN 169 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 2ddyA13 ASN 169 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 2ddyA13 SER 170 H -0.01 0.09 0.06 -0.55 8.46 8.07 2ddyA13 SER 170 HA -0.01 -0.04 0.36 -0.75 4.49 4.05 2ddyA13 SER 170 HB2 -0.01 -0.01 -0.06 -0.04 3.95 3.83 2ddyA13 SER 170 HB3 -0.01 0.18 0.24 -0.04 3.93 4.30 2ddyA13 ARG 171 H -0.01 0.16 -0.06 -0.55 8.46 8.00 2ddyA13 ARG 171 HA -0.01 0.07 0.54 -0.75 4.34 4.19 2ddyA13 ARG 171 HB2 -0.00 0.13 -0.31 -0.04 1.90 1.67 2ddyA13 ARG 171 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.76 2ddyA13 ARG 171 HG2 -0.00 -0.03 -0.12 -0.04 1.67 1.48 2ddyA13 ARG 171 HG3 -0.00 -0.00 -0.03 -0.04 1.67 1.60 2ddyA13 ARG 171 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 2ddyA13 ARG 171 HD3 0.00 0.01 -0.05 -0.04 3.22 3.13 2ddyA13 LYS 172 H -0.01 0.06 -0.04 -0.55 8.42 7.88 2ddyA13 LYS 172 HA -0.01 0.22 0.72 -0.75 4.32 4.50 2ddyA13 LYS 172 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 2ddyA13 LYS 172 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 2ddyA13 LYS 172 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 2ddyA13 LYS 172 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.42 2ddyA13 LYS 172 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 2ddyA13 LYS 172 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2ddyA13 LYS 172 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 2ddyA13 LYS 172 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 2ddyA13 LYS 173 H -0.01 -0.09 0.03 -0.55 8.42 7.79 2ddyA13 LYS 173 HA -0.01 0.11 -0.04 -0.75 4.32 3.63 2ddyA13 LYS 173 HB2 -0.01 0.15 -0.01 -0.04 1.87 1.96 2ddyA13 LYS 173 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.74 2ddyA13 LYS 173 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.36 2ddyA13 LYS 173 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 2ddyA13 LYS 173 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2ddyA13 LYS 173 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2ddyA13 LYS 173 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2ddyA13 LYS 173 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93