============================================================================= 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 -11.285 -4.482 16.508 -99.200 -91.000 PHE 4 1.000 -14.610 1.612 16.478 -99.200 -91.000 TRP 10 1.040 -11.622 3.365 0.158 -99.200 -91.000 TRP6 10 1.020 -10.938 5.608 0.671 -99.200 -91.000 TYR 17 0.840 -6.101 4.353 -10.059 -99.200 -91.000 TYR 22 0.840 2.713 8.894 -12.091 -99.200 -91.000 HIS 28 0.900 5.717 9.008 -16.757 -99.200 -91.000 TRP 42 1.040 -3.499 -5.254 -1.661 -99.200 -91.000 TRP6 42 1.020 -4.332 -5.423 0.578 -99.200 -91.000 HIS 49 0.900 -14.613 -4.214 -9.836 -99.200 -91.000 PHE 50 1.000 -8.842 -1.001 -6.587 -99.200 -91.000 TRP 55 1.040 -8.843 19.445 -13.067 -99.200 -91.000 TRP6 55 1.020 -10.286 19.539 -14.989 -99.200 -91.000 PHE 64 1.000 6.188 7.186 -5.267 -99.200 -91.000 HIS 69 0.900 5.401 14.116 2.499 -99.200 -91.000 TYR 73 0.840 1.730 12.383 12.182 -99.200 -91.000 PHE 75 1.000 7.732 10.056 3.581 -99.200 -91.000 HIS 84 0.900 3.620 9.548 5.578 -99.200 -91.000 PHE 86 1.000 -1.422 10.240 5.264 -99.200 -91.000 HIS 97 0.900 1.683 12.248 1.134 -99.200 -91.000 PHE 98 1.000 4.767 4.854 -1.599 -99.200 -91.000 TRP 104 1.040 11.282 4.523 -3.781 -99.200 -91.000 TRP6 104 1.020 10.252 3.304 -1.998 -99.200 -91.000 PHE 114 1.000 6.449 1.504 -7.076 -99.200 -91.000 TYR 116 0.840 7.608 -6.316 1.467 -99.200 -91.000 HIS 120 0.900 3.495 -2.657 4.764 -99.200 -91.000 HIS 124 0.900 -1.077 -0.428 6.376 -99.200 -91.000 HIS 130 0.900 1.232 -1.343 10.054 -99.200 -91.000 TYR 139 0.840 9.275 -7.665 8.484 -99.200 -91.000 TYR 142 0.840 12.671 -2.921 3.377 -99.200 -91.000 PHE 150 1.000 5.565 -8.052 -2.990 -99.200 -91.000 TYR 164 0.840 -14.070 -6.372 1.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddyA18 TYR 1 HA 0.02 -0.04 0.13 -0.75 4.56 3.93 2ddyA18 TYR 1 HB2 0.01 -0.00 -0.03 -0.04 3.06 3.00 2ddyA18 TYR 1 HB3 -0.01 0.00 -0.02 -0.04 2.98 2.91 2ddyA18 TYR 1 HD2 -0.01 -0.06 -0.44 -0.04 7.15 6.59 2ddyA18 TYR 1 HE2 -0.04 -0.06 -0.20 -0.04 6.85 6.50 2ddyA18 SER 2 H 0.21 0.17 0.06 -0.55 8.46 8.35 2ddyA18 SER 2 HA 0.14 0.08 0.46 -0.75 4.49 4.41 2ddyA18 SER 2 HB2 0.14 0.11 0.08 -0.04 3.95 4.23 2ddyA18 SER 2 HB3 0.13 0.09 0.15 -0.04 3.93 4.26 2ddyA18 LEU 3 H 0.18 0.27 0.01 -0.55 8.37 8.29 2ddyA18 LEU 3 HA 0.25 0.12 0.53 -0.75 4.35 4.50 2ddyA18 LEU 3 HB2 0.08 -0.13 -0.17 -0.04 1.64 1.38 2ddyA18 LEU 3 HB3 0.05 0.15 -0.05 -0.04 1.64 1.75 2ddyA18 LEU 3 HG 0.12 0.05 0.15 -0.04 1.64 1.91 2ddyA18 LEU 3 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.91 2ddyA18 LEU 3 HD23 0.03 -0.01 0.04 -0.04 0.89 0.90 2ddyA18 PHE 4 H 0.21 0.07 0.07 -0.55 8.34 8.13 2ddyA18 PHE 4 HA -0.41 0.05 0.21 -0.75 4.62 3.72 2ddyA18 PHE 4 HB2 -0.06 -0.05 0.13 -0.04 3.15 3.12 2ddyA18 PHE 4 HB3 -0.12 0.10 -0.09 -0.04 3.06 2.91 2ddyA18 PHE 4 HD2 -0.03 0.07 0.04 -0.04 7.28 7.32 2ddyA18 PHE 4 HE2 -0.01 -0.01 0.02 -0.04 7.38 7.34 2ddyA18 PHE 4 HZ -0.01 -0.03 0.02 -0.04 7.32 7.26 2ddyA18 PRO 5 HA -0.25 0.17 0.39 -0.51 4.44 4.24 2ddyA18 PRO 5 HB2 -0.20 0.18 0.19 -0.04 2.28 2.41 2ddyA18 PRO 5 HB3 -0.34 -0.05 0.18 -0.04 2.02 1.76 2ddyA18 PRO 5 HG2 -0.41 0.05 0.03 -0.04 2.03 1.66 2ddyA18 PRO 5 HG3 -0.40 -0.04 0.07 -0.04 2.03 1.62 2ddyA18 PRO 5 HD2 -1.33 0.06 0.17 -0.04 3.68 2.53 2ddyA18 PRO 5 HD3 -1.28 0.08 0.13 -0.04 3.65 2.55 2ddyA18 ASN 6 H 0.10 0.02 -0.67 -0.55 8.53 7.43 2ddyA18 ASN 6 HA -0.02 0.22 0.71 -0.75 4.76 4.92 2ddyA18 ASN 6 HB2 0.01 0.04 -0.07 -0.04 2.88 2.82 2ddyA18 ASN 6 HB3 0.18 -0.09 0.11 -0.04 2.79 2.95 2ddyA18 ASN 6 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.96 2ddyA18 ASN 6 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.66 2ddyA18 SER 7 H -0.04 0.35 -0.11 -0.55 8.46 8.11 2ddyA18 SER 7 HA -0.08 -0.05 0.30 -0.75 4.49 3.91 2ddyA18 SER 7 HB2 -0.01 -0.03 -0.17 -0.04 3.95 3.71 2ddyA18 SER 7 HB3 -0.09 -0.03 -0.02 -0.04 3.93 3.75 2ddyA18 PRO 8 HA -0.23 0.00 0.32 -0.51 4.44 4.02 2ddyA18 PRO 8 HB2 -0.07 0.12 0.09 -0.04 2.28 2.39 2ddyA18 PRO 8 HB3 -0.09 -0.11 -0.05 -0.04 2.02 1.74 2ddyA18 PRO 8 HG2 -0.07 0.06 -0.02 -0.04 2.03 1.96 2ddyA18 PRO 8 HG3 -0.05 -0.02 -0.07 -0.04 2.03 1.85 2ddyA18 PRO 8 HD2 -0.06 0.00 -0.09 -0.04 3.68 3.50 2ddyA18 PRO 8 HD3 -0.04 0.01 -0.00 -0.04 3.65 3.58 2ddyA18 LYS 9 H -0.29 0.10 0.25 -0.55 8.42 7.94 2ddyA18 LYS 9 HA -0.03 0.12 0.53 -0.75 4.32 4.20 2ddyA18 LYS 9 HB2 -0.13 -0.05 -0.15 -0.04 1.87 1.50 2ddyA18 LYS 9 HB3 -0.13 0.07 0.29 -0.04 1.79 1.97 2ddyA18 LYS 9 HG2 0.13 -0.02 0.06 -0.04 1.46 1.59 2ddyA18 LYS 9 HG3 -0.27 -0.06 -0.04 -0.04 1.46 1.05 2ddyA18 LYS 9 HD2 -0.07 0.14 -0.12 -0.04 1.69 1.60 2ddyA18 LYS 9 HD3 -0.13 -0.07 -0.07 -0.04 1.68 1.37 2ddyA18 LYS 9 HE2 -0.68 0.04 -0.07 -0.04 2.99 2.24 2ddyA18 LYS 9 HE3 -0.27 -0.02 -0.02 -0.04 2.99 2.64 2ddyA18 TRP 10 H -0.12 0.13 0.17 -0.55 7.97 7.60 2ddyA18 TRP 10 HA 0.01 0.03 0.42 -0.75 4.62 4.32 2ddyA18 TRP 10 HB2 0.04 0.16 0.07 -0.04 3.23 3.45 2ddyA18 TRP 10 HB3 0.02 -0.13 0.13 -0.04 3.23 3.21 2ddyA18 TRP 10 HD1 0.08 0.03 0.15 -0.04 7.22 7.44 2ddyA18 TRP 10 HE1 0.04 0.16 0.12 -0.04 10.20 10.47 2ddyA18 TRP 10 HE3 0.01 -0.04 0.05 -0.04 7.59 7.57 2ddyA18 TRP 10 HZ2 -0.00 0.08 0.03 -0.04 7.44 7.51 2ddyA18 TRP 10 HZ3 0.00 0.10 0.01 -0.04 7.13 7.20 2ddyA18 TRP 10 HH2 0.01 0.49 -0.17 -0.04 7.19 7.48 2ddyA18 THR 11 H 0.22 0.06 0.17 -0.55 8.28 8.19 2ddyA18 THR 11 HA 0.07 0.19 0.41 -0.75 4.39 4.30 2ddyA18 THR 11 HB 0.05 -0.02 0.05 -0.04 4.32 4.37 2ddyA18 THR 11 HG23 0.04 0.02 0.04 -0.04 1.22 1.28 2ddyA18 SER 12 H 0.17 0.10 -0.27 -0.55 8.46 7.90 2ddyA18 SER 12 HA 0.04 0.14 0.80 -0.75 4.49 4.72 2ddyA18 SER 12 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 2ddyA18 SER 12 HB3 0.02 0.02 0.04 -0.04 3.93 3.96 2ddyA18 LYS 13 H 0.02 0.11 0.11 -0.55 8.42 8.11 2ddyA18 LYS 13 HA 0.07 0.17 0.52 -0.75 4.32 4.33 2ddyA18 LYS 13 HB2 0.06 0.10 0.13 -0.04 1.87 2.12 2ddyA18 LYS 13 HB3 0.04 0.03 0.08 -0.04 1.79 1.91 2ddyA18 LYS 13 HG2 -0.01 -0.10 0.00 -0.04 1.46 1.32 2ddyA18 LYS 13 HG3 -0.04 0.00 -0.24 -0.04 1.46 1.15 2ddyA18 LYS 13 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.59 2ddyA18 LYS 13 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2ddyA18 LYS 13 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2ddyA18 LYS 13 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 2ddyA18 VAL 14 H -0.01 0.03 -0.52 -0.55 8.24 7.18 2ddyA18 VAL 14 HA -0.06 0.39 0.73 -0.75 4.13 4.43 2ddyA18 VAL 14 HB -0.04 0.04 -0.12 -0.04 2.12 1.95 2ddyA18 VAL 14 HG13 -0.04 -0.03 -0.00 -0.04 0.97 0.86 2ddyA18 VAL 14 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.66 2ddyA18 VAL 15 H -0.08 0.55 0.25 -0.55 8.24 8.41 2ddyA18 VAL 15 HA -0.27 0.10 0.80 -0.75 4.13 4.01 2ddyA18 VAL 15 HB -0.01 0.03 0.03 -0.04 2.12 2.12 2ddyA18 VAL 15 HG13 -1.03 0.03 0.02 -0.04 0.97 -0.05 2ddyA18 VAL 15 HG23 -0.24 0.02 -0.08 -0.04 0.95 0.60 2ddyA18 THR 16 H -0.32 0.14 0.20 -0.55 8.28 7.75 2ddyA18 THR 16 HA -0.06 0.37 1.00 -0.75 4.39 4.95 2ddyA18 THR 16 HB -0.13 0.04 0.03 -0.04 4.32 4.22 2ddyA18 THR 16 HG23 -0.12 0.04 -0.15 -0.04 1.22 0.95 2ddyA18 TYR 17 H -0.22 0.70 0.40 -0.55 8.29 8.63 2ddyA18 TYR 17 HA -0.07 0.19 0.80 -0.75 4.56 4.72 2ddyA18 TYR 17 HB2 -0.07 0.03 0.06 -0.04 3.06 3.05 2ddyA18 TYR 17 HB3 -0.08 0.03 -0.12 -0.04 2.98 2.78 2ddyA18 TYR 17 HD2 0.03 -0.05 -0.17 -0.04 7.15 6.91 2ddyA18 TYR 17 HE2 0.08 0.01 -0.29 -0.04 6.85 6.60 2ddyA18 ARG 18 H 0.09 0.59 0.17 -0.55 8.46 8.76 2ddyA18 ARG 18 HA -0.01 0.07 0.30 -0.75 4.34 3.94 2ddyA18 ARG 18 HB2 -0.04 -0.01 -0.26 -0.04 1.90 1.54 2ddyA18 ARG 18 HB3 0.00 -0.07 0.01 -0.04 1.80 1.70 2ddyA18 ARG 18 HG2 0.01 0.03 -0.09 -0.04 1.67 1.58 2ddyA18 ARG 18 HG3 -0.05 0.10 0.04 -0.04 1.67 1.73 2ddyA18 ARG 18 HD2 0.05 0.13 -0.12 -0.04 3.22 3.24 2ddyA18 ARG 18 HD3 0.03 -0.17 -0.13 -0.04 3.22 2.91 2ddyA18 ILE 19 H 0.02 0.19 0.03 -0.55 8.25 7.94 2ddyA18 ILE 19 HA -0.11 0.11 0.86 -0.75 4.18 4.29 2ddyA18 ILE 19 HB -0.45 -0.02 0.17 -0.04 1.89 1.55 2ddyA18 ILE 19 HG12 -0.00 0.03 -0.03 -0.04 1.49 1.45 2ddyA18 ILE 19 HG13 0.10 -0.07 -0.06 -0.04 1.21 1.14 2ddyA18 ILE 19 HG23 -0.49 -0.00 -0.02 -0.04 0.93 0.38 2ddyA18 ILE 19 HD13 0.16 0.00 -0.07 -0.04 0.88 0.93 2ddyA18 VAL 20 H -0.06 0.50 0.39 -0.55 8.24 8.51 2ddyA18 VAL 20 HA -0.01 0.04 0.42 -0.75 4.13 3.82 2ddyA18 VAL 20 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 2ddyA18 VAL 20 HG13 0.04 0.01 0.03 -0.04 0.97 1.01 2ddyA18 VAL 20 HG23 0.06 -0.02 -0.09 -0.04 0.95 0.86 2ddyA18 SER 21 H -0.10 0.45 -0.07 -0.55 8.46 8.19 2ddyA18 SER 21 HA 0.18 0.18 0.56 -0.75 4.49 4.65 2ddyA18 SER 21 HB2 0.15 0.17 0.14 -0.04 3.95 4.37 2ddyA18 SER 21 HB3 0.19 -0.15 0.13 -0.04 3.93 4.05 2ddyA18 TYR 22 H 0.18 0.28 0.07 -0.55 8.29 8.27 2ddyA18 TYR 22 HA -0.28 0.18 0.72 -0.75 4.56 4.42 2ddyA18 TYR 22 HB2 -0.02 0.03 0.07 -0.04 3.06 3.09 2ddyA18 TYR 22 HB3 -0.14 -0.07 0.07 -0.04 2.98 2.81 2ddyA18 TYR 22 HD2 0.01 -0.05 -0.07 -0.04 7.15 7.01 2ddyA18 TYR 22 HE2 0.03 0.01 -0.03 -0.04 6.85 6.83 2ddyA18 THR 23 H -0.56 0.03 -0.11 -0.55 8.28 7.08 2ddyA18 THR 23 HA -0.16 0.01 0.23 -0.75 4.39 3.73 2ddyA18 THR 23 HB -1.19 0.04 -0.02 -0.04 4.32 3.10 2ddyA18 THR 23 HG23 -0.46 0.01 -0.14 -0.04 1.22 0.59 2ddyA18 ARG 24 H 0.02 0.02 0.20 -0.55 8.46 8.15 2ddyA18 ARG 24 HA -0.02 0.18 0.46 -0.75 4.34 4.21 2ddyA18 ARG 24 HB2 0.05 -0.03 -0.26 -0.04 1.90 1.62 2ddyA18 ARG 24 HB3 0.05 0.05 -0.04 -0.04 1.80 1.82 2ddyA18 ARG 24 HG2 0.02 0.01 0.10 -0.04 1.67 1.76 2ddyA18 ARG 24 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.64 2ddyA18 ARG 24 HD2 0.02 0.00 -0.05 -0.04 3.22 3.16 2ddyA18 ARG 24 HD3 0.02 0.03 -0.13 -0.04 3.22 3.09 2ddyA18 ASP 25 H 0.04 -0.08 0.22 -0.55 8.40 8.03 2ddyA18 ASP 25 HA 0.02 0.12 0.44 -0.75 4.63 4.46 2ddyA18 ASP 25 HB2 0.14 -0.00 0.22 -0.04 2.71 3.02 2ddyA18 ASP 25 HB3 0.14 -0.03 0.15 -0.04 2.70 2.92 2ddyA18 LEU 26 H -0.10 0.10 -0.19 -0.55 8.37 7.64 2ddyA18 LEU 26 HA -0.10 0.25 0.82 -0.75 4.35 4.56 2ddyA18 LEU 26 HB2 -0.23 0.01 -0.04 -0.04 1.64 1.34 2ddyA18 LEU 26 HB3 -0.11 0.01 -0.06 -0.04 1.64 1.44 2ddyA18 LEU 26 HG -0.34 -0.02 -0.06 -0.04 1.64 1.18 2ddyA18 LEU 26 HD13 -0.85 -0.01 -0.21 -0.04 0.93 -0.17 2ddyA18 LEU 26 HD23 0.04 -0.03 -0.28 -0.04 0.89 0.58 2ddyA18 PRO 27 HA -0.26 0.21 0.37 -0.51 4.44 4.25 2ddyA18 PRO 27 HB2 -0.43 -0.09 0.05 -0.04 2.28 1.76 2ddyA18 PRO 27 HB3 -0.27 0.15 0.10 -0.04 2.02 1.96 2ddyA18 PRO 27 HG2 -0.18 -0.11 0.08 -0.04 2.03 1.78 2ddyA18 PRO 27 HG3 -0.15 0.14 0.08 -0.04 2.03 2.06 2ddyA18 PRO 27 HD2 -0.15 0.06 0.20 -0.04 3.68 3.75 2ddyA18 PRO 27 HD3 -0.13 0.28 0.19 -0.04 3.65 3.95 2ddyA18 HIS 28 H -0.39 0.32 0.17 -0.55 8.41 7.97 2ddyA18 HIS 28 HA -0.25 0.11 0.35 -0.75 4.63 4.09 2ddyA18 HIS 28 HB2 -1.42 0.06 0.02 -0.04 3.26 1.88 2ddyA18 HIS 28 HB3 -0.98 0.08 0.12 -0.04 3.20 2.37 2ddyA18 HIS 28 HD2 -0.23 0.03 -0.04 -0.04 6.97 6.68 2ddyA18 HIS 28 HE1 -0.11 0.05 0.04 -0.04 7.75 7.68 2ddyA18 ILE 29 H -0.38 0.10 -0.28 -0.55 8.25 7.14 2ddyA18 ILE 29 HA -0.01 0.12 0.50 -0.75 4.18 4.04 2ddyA18 ILE 29 HB -0.03 0.04 0.08 -0.04 1.89 1.94 2ddyA18 ILE 29 HG12 -0.04 0.03 -0.05 -0.04 1.49 1.39 2ddyA18 ILE 29 HG13 -0.01 -0.03 0.01 -0.04 1.21 1.13 2ddyA18 ILE 29 HG23 -0.18 0.01 -0.01 -0.04 0.93 0.71 2ddyA18 ILE 29 HD13 0.01 0.02 0.01 -0.04 0.88 0.87 2ddyA18 THR 30 H -0.18 0.20 -0.44 -0.55 8.28 7.31 2ddyA18 THR 30 HA -0.07 0.09 0.51 -0.75 4.39 4.17 2ddyA18 THR 30 HB -0.18 0.10 0.11 -0.04 4.32 4.32 2ddyA18 THR 30 HG23 -0.15 -0.00 -0.10 -0.04 1.22 0.93 2ddyA18 VAL 31 H -0.21 0.70 -0.05 -0.55 8.24 8.13 2ddyA18 VAL 31 HA -0.40 -0.01 0.30 -0.75 4.13 3.26 2ddyA18 VAL 31 HB 0.08 0.03 0.09 -0.04 2.12 2.28 2ddyA18 VAL 31 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.96 2ddyA18 VAL 31 HG23 -0.67 0.02 -0.21 -0.04 0.95 0.04 2ddyA18 ASP 32 H 0.08 0.62 -0.22 -0.55 8.40 8.33 2ddyA18 ASP 32 HA 0.13 0.01 0.41 -0.75 4.63 4.43 2ddyA18 ASP 32 HB2 0.24 0.03 0.11 -0.04 2.71 3.04 2ddyA18 ASP 32 HB3 0.09 0.06 0.15 -0.04 2.70 2.96 2ddyA18 ARG 33 H 0.02 0.65 -0.08 -0.55 8.46 8.49 2ddyA18 ARG 33 HA 0.04 0.02 0.39 -0.75 4.34 4.04 2ddyA18 ARG 33 HB2 -0.01 0.05 0.22 -0.04 1.90 2.13 2ddyA18 ARG 33 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.70 2ddyA18 ARG 33 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 2ddyA18 ARG 33 HG3 0.00 -0.04 -0.00 -0.04 1.67 1.59 2ddyA18 ARG 33 HD2 0.03 -0.03 0.09 -0.04 3.22 3.26 2ddyA18 ARG 33 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 2ddyA18 LEU 34 H 0.03 0.67 -0.21 -0.55 8.37 8.32 2ddyA18 LEU 34 HA 0.10 0.03 0.54 -0.75 4.35 4.27 2ddyA18 LEU 34 HB2 0.10 0.11 0.10 -0.04 1.64 1.91 2ddyA18 LEU 34 HB3 0.33 -0.08 -0.01 -0.04 1.64 1.84 2ddyA18 LEU 34 HG -0.02 0.14 -0.01 -0.04 1.64 1.70 2ddyA18 LEU 34 HD13 -0.06 -0.04 -0.09 -0.04 0.93 0.70 2ddyA18 LEU 34 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.91 2ddyA18 VAL 35 H 0.13 0.70 -0.03 -0.55 8.24 8.49 2ddyA18 VAL 35 HA 0.04 -0.03 0.43 -0.75 4.13 3.83 2ddyA18 VAL 35 HB 0.04 0.15 0.15 -0.04 2.12 2.42 2ddyA18 VAL 35 HG13 -0.22 -0.01 -0.13 -0.04 0.97 0.57 2ddyA18 VAL 35 HG23 0.05 -0.03 -0.03 -0.04 0.95 0.91 2ddyA18 SER 36 H 0.01 0.80 -0.13 -0.55 8.46 8.59 2ddyA18 SER 36 HA -0.06 0.02 0.38 -0.75 4.49 4.07 2ddyA18 SER 36 HB2 0.02 0.03 0.06 -0.04 3.95 4.03 2ddyA18 SER 36 HB3 0.03 0.09 0.22 -0.04 3.93 4.23 2ddyA18 LYS 37 H 0.05 0.64 -0.01 -0.55 8.42 8.55 2ddyA18 LYS 37 HA 0.04 0.03 0.39 -0.75 4.32 4.03 2ddyA18 LYS 37 HB2 0.04 -0.03 0.08 -0.04 1.87 1.92 2ddyA18 LYS 37 HB3 0.04 -0.00 0.13 -0.04 1.79 1.91 2ddyA18 LYS 37 HG2 0.06 0.07 0.14 -0.04 1.46 1.69 2ddyA18 LYS 37 HG3 0.09 0.16 0.13 -0.04 1.46 1.80 2ddyA18 LYS 37 HD2 0.10 -0.05 0.01 -0.04 1.69 1.71 2ddyA18 LYS 37 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.64 2ddyA18 LYS 37 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 2ddyA18 LYS 37 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 2ddyA18 ALA 38 H 0.08 0.46 -0.39 -0.55 8.40 8.01 2ddyA18 ALA 38 HA 0.15 0.02 0.46 -0.75 4.34 4.21 2ddyA18 ALA 38 HB3 0.16 -0.01 0.05 -0.04 1.41 1.57 2ddyA18 LEU 39 H -0.01 0.77 0.02 -0.55 8.37 8.60 2ddyA18 LEU 39 HA 0.09 0.01 0.58 -0.75 4.35 4.27 2ddyA18 LEU 39 HB2 -0.25 0.13 0.12 -0.04 1.64 1.60 2ddyA18 LEU 39 HB3 -0.51 -0.01 -0.03 -0.04 1.64 1.05 2ddyA18 LEU 39 HG -0.32 -0.00 -0.00 -0.04 1.64 1.27 2ddyA18 LEU 39 HD13 -0.94 -0.02 -0.11 -0.04 0.93 -0.18 2ddyA18 LEU 39 HD23 -0.62 -0.00 -0.06 -0.04 0.89 0.16 2ddyA18 ASN 40 H 0.05 0.60 -0.20 -0.55 8.53 8.44 2ddyA18 ASN 40 HA 0.10 0.06 0.47 -0.75 4.76 4.63 2ddyA18 ASN 40 HB2 0.05 0.12 0.09 -0.04 2.88 3.10 2ddyA18 ASN 40 HB3 0.04 0.10 0.08 -0.04 2.79 2.97 2ddyA18 ASN 40 HD21 0.04 -0.02 -0.05 -0.04 7.03 6.96 2ddyA18 ASN 40 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.69 2ddyA18 MET 41 H 0.08 0.38 -0.26 -0.55 8.47 8.12 2ddyA18 MET 41 HA -0.01 0.04 0.43 -0.75 4.52 4.22 2ddyA18 MET 41 HB2 0.05 0.12 0.21 -0.04 2.15 2.49 2ddyA18 MET 41 HB3 -0.08 -0.07 -0.00 -0.04 2.03 1.84 2ddyA18 MET 41 HG2 -0.05 -0.03 0.02 -0.04 2.63 2.53 2ddyA18 MET 41 HG3 -0.00 0.02 0.04 -0.04 2.56 2.57 2ddyA18 MET 41 HE3 -0.12 -0.02 -0.03 -0.04 2.10 1.90 2ddyA18 TRP 42 H 0.26 0.38 -0.17 -0.55 7.97 7.89 2ddyA18 TRP 42 HA 0.01 -0.01 0.45 -0.75 4.62 4.32 2ddyA18 TRP 42 HB2 0.02 0.04 0.18 -0.04 3.23 3.43 2ddyA18 TRP 42 HB3 0.08 0.03 0.00 -0.04 3.23 3.29 2ddyA18 TRP 42 HD1 -0.00 0.09 -0.06 -0.04 7.22 7.21 2ddyA18 TRP 42 HE1 -0.02 0.15 0.06 -0.04 10.20 10.35 2ddyA18 TRP 42 HE3 0.05 0.05 -0.01 -0.04 7.59 7.63 2ddyA18 TRP 42 HZ2 -0.12 -0.02 0.01 -0.04 7.44 7.27 2ddyA18 TRP 42 HZ3 0.03 0.06 -0.01 -0.04 7.13 7.17 2ddyA18 TRP 42 HH2 -0.08 0.03 0.01 -0.04 7.19 7.11 2ddyA18 GLY 43 H 0.26 0.70 -0.07 -0.55 8.43 8.78 2ddyA18 GLY 43 HA2 0.09 0.17 0.53 -0.51 4.01 4.28 2ddyA18 GLY 43 HA3 0.12 0.03 0.36 -0.51 4.01 4.02 2ddyA18 LYS 44 H 0.03 0.53 -0.30 -0.55 8.42 8.13 2ddyA18 LYS 44 HA -0.02 -0.00 0.47 -0.75 4.32 4.01 2ddyA18 LYS 44 HB2 -0.01 0.11 0.17 -0.04 1.87 2.10 2ddyA18 LYS 44 HB3 -0.05 0.05 0.06 -0.04 1.79 1.81 2ddyA18 LYS 44 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 2ddyA18 LYS 44 HG3 -0.02 -0.09 0.00 -0.04 1.46 1.31 2ddyA18 LYS 44 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.53 2ddyA18 LYS 44 HD3 -0.04 0.07 -0.11 -0.04 1.68 1.56 2ddyA18 LYS 44 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.94 2ddyA18 LYS 44 HE3 -0.02 0.02 0.05 -0.04 2.99 3.00 2ddyA18 GLU 45 H -0.05 0.39 -0.33 -0.55 8.60 8.06 2ddyA18 GLU 45 HA -0.08 0.08 0.72 -0.75 4.29 4.27 2ddyA18 GLU 45 HB2 -0.13 0.11 0.12 -0.04 2.09 2.14 2ddyA18 GLU 45 HB3 -0.11 -0.07 0.03 -0.04 1.99 1.80 2ddyA18 GLU 45 HG2 -0.13 -0.09 -0.00 -0.04 2.34 2.08 2ddyA18 GLU 45 HG3 -0.11 0.00 -0.14 -0.04 2.34 2.06 2ddyA18 ILE 46 H -0.08 0.24 -0.01 -0.55 8.25 7.85 2ddyA18 ILE 46 HA -0.27 0.22 0.90 -0.75 4.18 4.27 2ddyA18 ILE 46 HB -0.81 0.00 -0.04 -0.04 1.89 1.01 2ddyA18 ILE 46 HG12 -0.00 0.05 0.02 -0.04 1.49 1.52 2ddyA18 ILE 46 HG13 0.00 -0.04 0.05 -0.04 1.21 1.18 2ddyA18 ILE 46 HG23 -0.70 -0.01 -0.18 -0.04 0.93 -0.00 2ddyA18 ILE 46 HD13 0.17 -0.02 -0.06 -0.04 0.88 0.94 2ddyA18 PRO 47 HA -0.11 0.17 0.30 -0.51 4.44 4.30 2ddyA18 PRO 47 HB2 0.09 -0.04 0.18 -0.04 2.28 2.47 2ddyA18 PRO 47 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2ddyA18 PRO 47 HG2 0.07 0.01 0.03 -0.04 2.03 2.10 2ddyA18 PRO 47 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 2ddyA18 PRO 47 HD2 -0.16 0.10 0.16 -0.04 3.68 3.73 2ddyA18 PRO 47 HD3 -0.08 0.19 0.16 -0.04 3.65 3.88 2ddyA18 LEU 48 H -0.15 0.71 -0.04 -0.55 8.37 8.35 2ddyA18 LEU 48 HA -0.02 0.13 0.74 -0.75 4.35 4.45 2ddyA18 LEU 48 HB2 0.05 -0.03 -0.02 -0.04 1.64 1.60 2ddyA18 LEU 48 HB3 -0.12 -0.03 -0.02 -0.04 1.64 1.42 2ddyA18 LEU 48 HG 0.10 0.04 0.04 -0.04 1.64 1.78 2ddyA18 LEU 48 HD13 0.36 -0.02 -0.01 -0.04 0.93 1.21 2ddyA18 LEU 48 HD23 -0.42 -0.02 -0.09 -0.04 0.89 0.32 2ddyA18 HIS 49 H -0.22 0.59 0.36 -0.55 8.41 8.59 2ddyA18 HIS 49 HA -0.50 0.12 0.81 -0.75 4.63 4.30 2ddyA18 HIS 49 HB2 -0.14 0.04 0.07 -0.04 3.26 3.20 2ddyA18 HIS 49 HB3 -0.09 -0.06 0.07 -0.04 3.20 3.08 2ddyA18 HIS 49 HD2 -0.01 -0.07 -0.01 -0.04 6.97 6.84 2ddyA18 HIS 49 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 2ddyA18 PHE 50 H 0.13 0.22 0.19 -0.55 8.34 8.34 2ddyA18 PHE 50 HA 0.08 0.20 1.04 -0.75 4.62 5.19 2ddyA18 PHE 50 HB2 0.13 -0.04 -0.09 -0.04 3.15 3.10 2ddyA18 PHE 50 HB3 0.17 0.01 -0.07 -0.04 3.06 3.14 2ddyA18 PHE 50 HD2 -0.01 -0.02 -0.12 -0.04 7.28 7.08 2ddyA18 PHE 50 HE2 0.01 0.05 -0.13 -0.04 7.38 7.28 2ddyA18 PHE 50 HZ 0.05 0.04 -0.12 -0.04 7.32 7.26 2ddyA18 ARG 51 H 0.19 0.66 0.38 -0.55 8.46 9.14 2ddyA18 ARG 51 HA 0.12 0.15 0.72 -0.75 4.34 4.57 2ddyA18 ARG 51 HB2 -0.01 0.01 -0.10 -0.04 1.90 1.76 2ddyA18 ARG 51 HB3 -0.03 -0.01 0.01 -0.04 1.80 1.73 2ddyA18 ARG 51 HG2 0.05 0.04 0.05 -0.04 1.67 1.77 2ddyA18 ARG 51 HG3 0.05 0.01 -0.34 -0.04 1.67 1.35 2ddyA18 ARG 51 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.09 2ddyA18 ARG 51 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.06 2ddyA18 LYS 52 H -0.14 0.24 0.15 -0.55 8.42 8.12 2ddyA18 LYS 52 HA -0.50 0.24 1.02 -0.75 4.32 4.33 2ddyA18 LYS 52 HB2 -0.57 -0.06 -0.04 -0.04 1.87 1.17 2ddyA18 LYS 52 HB3 -0.17 0.01 0.11 -0.04 1.79 1.69 2ddyA18 LYS 52 HG2 -0.15 0.20 -0.00 -0.04 1.46 1.47 2ddyA18 LYS 52 HG3 -0.39 0.10 0.11 -0.04 1.46 1.24 2ddyA18 LYS 52 HD2 -0.01 -0.11 -0.01 -0.04 1.69 1.52 2ddyA18 LYS 52 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 2ddyA18 LYS 52 HE2 -0.01 0.10 -0.02 -0.04 2.99 3.02 2ddyA18 LYS 52 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2ddyA18 VAL 53 H -0.18 0.19 0.11 -0.55 8.24 7.81 2ddyA18 VAL 53 HA -0.10 0.07 0.45 -0.75 4.13 3.80 2ddyA18 VAL 53 HB -0.12 0.00 -0.07 -0.04 2.12 1.89 2ddyA18 VAL 53 HG13 -0.11 0.04 -0.06 -0.04 0.97 0.79 2ddyA18 VAL 53 HG23 -0.06 0.04 -0.40 -0.04 0.95 0.50 2ddyA18 VAL 54 H -0.11 0.12 0.10 -0.55 8.24 7.79 2ddyA18 VAL 54 HA 0.07 0.12 0.49 -0.75 4.13 4.05 2ddyA18 VAL 54 HB 0.16 0.02 0.07 -0.04 2.12 2.32 2ddyA18 VAL 54 HG13 -0.04 0.01 0.06 -0.04 0.97 0.95 2ddyA18 VAL 54 HG23 -0.56 0.03 0.13 -0.04 0.95 0.50 2ddyA18 TRP 55 H -0.20 0.32 0.10 -0.55 7.97 7.65 2ddyA18 TRP 55 HA -0.02 0.08 0.20 -0.75 4.62 4.12 2ddyA18 TRP 55 HB2 -0.01 -0.05 0.11 -0.04 3.23 3.24 2ddyA18 TRP 55 HB3 -0.01 0.18 -0.01 -0.04 3.23 3.35 2ddyA18 TRP 55 HD1 -0.01 -0.03 -0.16 -0.04 7.22 6.99 2ddyA18 TRP 55 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.11 2ddyA18 TRP 55 HE3 -0.01 0.02 -0.23 -0.04 7.59 7.33 2ddyA18 TRP 55 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 2ddyA18 TRP 55 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 2ddyA18 TRP 55 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2ddyA18 GLY 56 H 0.20 0.13 0.10 -0.55 8.43 8.32 2ddyA18 GLY 56 HA2 0.08 0.02 0.23 -0.51 4.01 3.83 2ddyA18 GLY 56 HA3 -0.12 0.21 0.85 -0.51 4.01 4.44 2ddyA18 THR 57 H 0.03 -0.01 0.02 -0.55 8.28 7.78 2ddyA18 THR 57 HA 0.02 -0.04 0.29 -0.75 4.39 3.92 2ddyA18 THR 57 HB 0.02 0.21 0.20 -0.04 4.32 4.71 2ddyA18 THR 57 HG23 0.03 0.05 0.05 -0.04 1.22 1.32 2ddyA18 ALA 58 H -0.00 0.18 0.03 -0.55 8.40 8.06 2ddyA18 ALA 58 HA -0.07 0.18 0.60 -0.75 4.34 4.29 2ddyA18 ALA 58 HB3 -0.06 -0.02 -0.56 -0.04 1.41 0.73 2ddyA18 ASP 59 H -0.16 0.04 0.06 -0.55 8.40 7.79 2ddyA18 ASP 59 HA -0.07 0.20 0.48 -0.75 4.63 4.49 2ddyA18 ASP 59 HB2 -0.70 0.07 0.24 -0.04 2.71 2.29 2ddyA18 ASP 59 HB3 -1.40 0.06 0.14 -0.04 2.70 1.46 2ddyA18 ILE 60 H -0.09 0.43 -0.01 -0.55 8.25 8.04 2ddyA18 ILE 60 HA 0.08 0.31 0.52 -0.75 4.18 4.33 2ddyA18 ILE 60 HB 0.02 -0.11 0.15 -0.04 1.89 1.91 2ddyA18 ILE 60 HG12 0.32 0.15 -0.03 -0.04 1.49 1.89 2ddyA18 ILE 60 HG13 -0.03 -0.10 -0.40 -0.04 1.21 0.65 2ddyA18 ILE 60 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.84 2ddyA18 ILE 60 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.78 2ddyA18 MET 61 H 0.04 0.33 -0.05 -0.55 8.47 8.24 2ddyA18 MET 61 HA 0.03 0.18 1.05 -0.75 4.52 5.03 2ddyA18 MET 61 HB2 0.05 0.00 0.15 -0.04 2.15 2.31 2ddyA18 MET 61 HB3 0.04 -0.11 0.15 -0.04 2.03 2.07 2ddyA18 MET 61 HG2 0.09 0.08 0.06 -0.04 2.63 2.82 2ddyA18 MET 61 HG3 0.06 -0.06 0.14 -0.04 2.56 2.66 2ddyA18 MET 61 HE3 0.10 -0.00 -0.03 -0.04 2.10 2.12 2ddyA18 ILE 62 H 0.00 0.46 0.30 -0.55 8.25 8.47 2ddyA18 ILE 62 HA 0.00 0.36 0.98 -0.75 4.18 4.78 2ddyA18 ILE 62 HB -0.03 -0.10 0.11 -0.04 1.89 1.82 2ddyA18 ILE 62 HG12 -0.06 -0.01 -0.11 -0.04 1.49 1.27 2ddyA18 ILE 62 HG13 -0.02 0.15 -0.37 -0.04 1.21 0.92 2ddyA18 ILE 62 HG23 -0.21 -0.00 -0.13 -0.04 0.93 0.55 2ddyA18 ILE 62 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.67 2ddyA18 GLY 63 H 0.05 0.55 0.36 -0.55 8.43 8.85 2ddyA18 GLY 63 HA2 0.14 0.09 0.92 -0.51 4.01 4.66 2ddyA18 GLY 63 HA3 0.12 0.06 0.28 -0.51 4.01 3.97 2ddyA18 PHE 64 H 0.39 0.18 0.13 -0.55 8.34 8.48 2ddyA18 PHE 64 HA 0.30 0.29 1.01 -0.75 4.62 5.46 2ddyA18 PHE 64 HB2 0.08 -0.11 0.03 -0.04 3.15 3.11 2ddyA18 PHE 64 HB3 0.14 0.04 -0.03 -0.04 3.06 3.18 2ddyA18 PHE 64 HD2 -0.16 0.03 -0.39 -0.04 7.28 6.72 2ddyA18 PHE 64 HE2 -0.74 0.10 -0.15 -0.04 7.38 6.54 2ddyA18 PHE 64 HZ -0.79 0.03 -0.16 -0.04 7.32 6.36 2ddyA18 ALA 65 H 0.32 0.67 0.43 -0.55 8.40 9.27 2ddyA18 ALA 65 HA 0.17 0.19 0.76 -0.75 4.34 4.71 2ddyA18 ALA 65 HB3 0.13 0.04 -0.09 -0.04 1.41 1.44 2ddyA18 ARG 66 H 0.08 0.26 0.13 -0.55 8.46 8.38 2ddyA18 ARG 66 HA 0.09 -0.01 0.50 -0.75 4.34 4.17 2ddyA18 ARG 66 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 2ddyA18 ARG 66 HB3 0.05 0.07 -0.05 -0.04 1.80 1.83 2ddyA18 ARG 66 HG2 0.05 0.00 0.10 -0.04 1.67 1.78 2ddyA18 ARG 66 HG3 0.07 -0.01 -0.05 -0.04 1.67 1.64 2ddyA18 ARG 66 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 2ddyA18 ARG 66 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 2ddyA18 GLY 67 H 0.03 0.04 -0.07 -0.55 8.43 7.88 2ddyA18 GLY 67 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 2ddyA18 GLY 67 HA3 0.02 0.12 0.25 -0.51 4.01 3.90 2ddyA18 ALA 68 H -0.01 0.29 0.14 -0.55 8.40 8.28 2ddyA18 ALA 68 HA -0.23 0.01 0.31 -0.75 4.34 3.67 2ddyA18 ALA 68 HB3 0.00 0.10 -0.05 -0.04 1.41 1.43 2ddyA18 HIS 69 H -0.01 0.13 0.01 -0.55 8.41 8.00 2ddyA18 HIS 69 HA 0.01 0.17 0.78 -0.75 4.63 4.84 2ddyA18 HIS 69 HB2 -0.12 -0.01 -0.02 -0.04 3.26 3.08 2ddyA18 HIS 69 HB3 -0.07 0.04 -0.01 -0.04 3.20 3.10 2ddyA18 HIS 69 HD2 -0.00 -0.00 -0.13 -0.04 6.97 6.79 2ddyA18 HIS 69 HE1 -0.79 0.15 -0.01 -0.04 7.75 7.05 2ddyA18 GLY 70 H 0.16 0.16 0.00 -0.55 8.43 8.21 2ddyA18 GLY 70 HA2 0.07 0.04 0.22 -0.51 4.01 3.83 2ddyA18 GLY 70 HA3 0.05 0.19 0.70 -0.51 4.01 4.44 2ddyA18 ASP 71 H 0.07 0.39 0.10 -0.55 8.40 8.41 2ddyA18 ASP 71 HA -0.04 0.21 0.70 -0.75 4.63 4.74 2ddyA18 ASP 71 HB2 -0.02 0.04 0.06 -0.04 2.71 2.76 2ddyA18 ASP 71 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 2ddyA18 SER 72 H -0.24 0.16 0.06 -0.55 8.46 7.90 2ddyA18 SER 72 HA -0.35 0.08 0.38 -0.75 4.49 3.85 2ddyA18 SER 72 HB2 -0.58 -0.02 0.10 -0.04 3.95 3.41 2ddyA18 SER 72 HB3 -1.20 0.05 -0.07 -0.04 3.93 2.67 2ddyA18 TYR 73 H -0.14 0.07 -0.25 -0.55 8.29 7.42 2ddyA18 TYR 73 HA 0.04 0.22 0.76 -0.75 4.56 4.83 2ddyA18 TYR 73 HB2 0.19 -0.07 0.02 -0.04 3.06 3.16 2ddyA18 TYR 73 HB3 0.08 0.08 -0.02 -0.04 2.98 3.07 2ddyA18 TYR 73 HD2 0.03 0.02 -0.03 -0.04 7.15 7.13 2ddyA18 TYR 73 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 2ddyA18 PRO 74 HA 0.16 -0.05 0.56 -0.51 4.44 4.60 2ddyA18 PRO 74 HB2 0.05 0.17 0.03 -0.04 2.28 2.49 2ddyA18 PRO 74 HB3 0.08 -0.12 0.07 -0.04 2.02 2.01 2ddyA18 PRO 74 HG2 0.07 0.09 0.03 -0.04 2.03 2.17 2ddyA18 PRO 74 HG3 0.05 0.04 0.01 -0.04 2.03 2.09 2ddyA18 PRO 74 HD2 0.13 0.12 0.16 -0.04 3.68 4.06 2ddyA18 PRO 74 HD3 0.06 0.24 -0.03 -0.04 3.65 3.88 2ddyA18 PHE 75 H -0.03 0.08 0.25 -0.55 8.34 8.08 2ddyA18 PHE 75 HA -0.06 0.14 0.57 -0.75 4.62 4.52 2ddyA18 PHE 75 HB2 -0.25 -0.11 -0.15 -0.04 3.15 2.60 2ddyA18 PHE 75 HB3 -0.09 -0.10 0.05 -0.04 3.06 2.88 2ddyA18 PHE 75 HD2 -0.20 -0.03 -0.17 -0.04 7.28 6.85 2ddyA18 PHE 75 HE2 -0.02 0.01 -0.42 -0.04 7.38 6.91 2ddyA18 PHE 75 HZ -0.13 0.14 -0.40 -0.04 7.32 6.88 2ddyA18 ASP 76 H 0.21 0.16 0.15 -0.55 8.40 8.37 2ddyA18 ASP 76 HA 0.05 0.12 0.63 -0.75 4.63 4.68 2ddyA18 ASP 76 HB2 0.02 -0.03 -0.09 -0.04 2.71 2.57 2ddyA18 ASP 76 HB3 0.06 -0.02 -0.04 -0.04 2.70 2.66 2ddyA18 GLY 77 H 0.02 0.03 0.05 -0.55 8.43 7.99 2ddyA18 GLY 77 HA2 -0.03 -0.04 0.25 -0.51 4.01 3.68 2ddyA18 GLY 77 HA3 -0.01 0.21 0.81 -0.51 4.01 4.51 2ddyA18 PRO 78 HA -0.09 0.02 0.35 -0.51 4.44 4.22 2ddyA18 PRO 78 HB2 -0.04 0.02 0.13 -0.04 2.28 2.35 2ddyA18 PRO 78 HB3 -0.05 0.01 0.01 -0.04 2.02 1.96 2ddyA18 PRO 78 HG2 -0.02 0.04 0.13 -0.04 2.03 2.14 2ddyA18 PRO 78 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 2ddyA18 PRO 78 HD2 -0.01 0.19 0.21 -0.04 3.68 4.02 2ddyA18 PRO 78 HD3 -0.02 0.09 0.21 -0.04 3.65 3.89 2ddyA18 GLY 79 H -0.09 0.25 0.29 -0.55 8.43 8.33 2ddyA18 GLY 79 HA2 -0.05 0.01 0.26 -0.51 4.01 3.71 2ddyA18 GLY 79 HA3 -0.03 0.06 0.45 -0.51 4.01 3.98 2ddyA18 ASN 80 H -0.02 0.08 0.09 -0.55 8.53 8.13 2ddyA18 ASN 80 HA -0.01 0.00 0.29 -0.75 4.76 4.30 2ddyA18 ASN 80 HB2 -0.00 0.00 0.01 -0.04 2.88 2.85 2ddyA18 ASN 80 HB3 0.00 0.12 -0.05 -0.04 2.79 2.82 2ddyA18 ASN 80 HD21 0.03 0.08 0.02 -0.04 7.03 7.11 2ddyA18 ASN 80 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2ddyA18 THR 81 H 0.01 0.02 0.14 -0.55 8.28 7.89 2ddyA18 THR 81 HA -0.03 0.02 0.70 -0.75 4.39 4.33 2ddyA18 THR 81 HB 0.10 -0.02 0.12 -0.04 4.32 4.47 2ddyA18 THR 81 HG23 0.11 0.00 -0.06 -0.04 1.22 1.23 2ddyA18 LEU 82 H -0.10 0.11 0.21 -0.55 8.37 8.05 2ddyA18 LEU 82 HA -0.22 0.21 0.70 -0.75 4.35 4.28 2ddyA18 LEU 82 HB2 -0.13 -0.03 0.08 -0.04 1.64 1.52 2ddyA18 LEU 82 HB3 -0.13 -0.04 0.04 -0.04 1.64 1.47 2ddyA18 LEU 82 HG -0.23 0.11 -0.13 -0.04 1.64 1.36 2ddyA18 LEU 82 HD13 -0.20 0.01 0.02 -0.04 0.93 0.71 2ddyA18 LEU 82 HD23 -0.51 -0.02 -0.03 -0.04 0.89 0.29 2ddyA18 ALA 83 H -0.08 0.22 0.21 -0.55 8.40 8.20 2ddyA18 ALA 83 HA -0.08 0.08 0.58 -0.75 4.34 4.17 2ddyA18 ALA 83 HB3 -0.82 0.03 0.03 -0.04 1.41 0.61 2ddyA18 HIS 84 H -0.15 0.69 0.38 -0.55 8.41 8.78 2ddyA18 HIS 84 HA -0.17 0.12 0.61 -0.75 4.63 4.43 2ddyA18 HIS 84 HB2 -0.06 0.03 0.10 -0.04 3.26 3.30 2ddyA18 HIS 84 HB3 0.05 0.04 -0.13 -0.04 3.20 3.12 2ddyA18 HIS 84 HD2 -0.20 -0.01 0.10 -0.04 6.97 6.82 2ddyA18 HIS 84 HE1 0.08 0.22 -0.02 -0.04 7.75 7.98 2ddyA18 ALA 85 H -0.24 0.31 0.24 -0.55 8.40 8.16 2ddyA18 ALA 85 HA -0.82 0.21 0.97 -0.75 4.34 3.95 2ddyA18 ALA 85 HB3 -0.18 0.01 -0.07 -0.04 1.41 1.12 2ddyA18 PHE 86 H -0.39 0.56 0.13 -0.55 8.34 8.09 2ddyA18 PHE 86 HA -0.15 0.08 0.84 -0.75 4.62 4.63 2ddyA18 PHE 86 HB2 -0.13 0.02 0.08 -0.04 3.15 3.08 2ddyA18 PHE 86 HB3 -0.13 -0.05 0.00 -0.04 3.06 2.84 2ddyA18 PHE 86 HD2 -0.22 0.18 -0.13 -0.04 7.28 7.06 2ddyA18 PHE 86 HE2 -0.49 -0.03 -0.14 -0.04 7.38 6.68 2ddyA18 PHE 86 HZ -0.49 -0.08 -0.12 -0.04 7.32 6.59 2ddyA18 ALA 87 H 0.02 0.05 0.14 -0.55 8.40 8.06 2ddyA18 ALA 87 HA -0.09 0.21 0.41 -0.75 4.34 4.11 2ddyA18 ALA 87 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.34 2ddyA18 PRO 88 HA -0.72 0.07 0.31 -0.51 4.44 3.59 2ddyA18 PRO 88 HB2 -2.32 -0.04 -0.05 -0.04 2.28 -0.17 2ddyA18 PRO 88 HB3 -1.74 0.33 0.12 -0.04 2.02 0.69 2ddyA18 PRO 88 HG2 -0.58 0.03 -0.03 -0.04 2.03 1.41 2ddyA18 PRO 88 HG3 -0.59 0.19 -0.26 -0.04 2.03 1.32 2ddyA18 PRO 88 HD2 -0.25 -0.02 0.12 -0.04 3.68 3.50 2ddyA18 PRO 88 HD3 -0.25 0.34 0.17 -0.04 3.65 3.86 2ddyA18 GLY 89 H -0.52 0.26 0.08 -0.55 8.43 7.70 2ddyA18 GLY 89 HA2 -0.03 0.01 0.34 -0.51 4.01 3.81 2ddyA18 GLY 89 HA3 -0.14 0.15 0.70 -0.51 4.01 4.21 2ddyA18 THR 90 H 0.02 0.10 0.12 -0.55 8.28 7.97 2ddyA18 THR 90 HA 0.03 0.04 0.31 -0.75 4.39 4.02 2ddyA18 THR 90 HB -0.02 0.06 0.06 -0.04 4.32 4.37 2ddyA18 THR 90 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 2ddyA18 GLY 91 H 0.01 0.02 0.19 -0.55 8.43 8.11 2ddyA18 GLY 91 HA2 0.06 0.21 0.79 -0.51 4.01 4.56 2ddyA18 GLY 91 HA3 0.02 -0.03 0.37 -0.51 4.01 3.87 2ddyA18 LEU 92 H -0.00 -0.05 0.16 -0.55 8.37 7.92 2ddyA18 LEU 92 HA 0.05 0.05 0.42 -0.75 4.35 4.12 2ddyA18 LEU 92 HB2 -0.09 -0.05 0.12 -0.04 1.64 1.58 2ddyA18 LEU 92 HB3 -0.12 -0.03 0.11 -0.04 1.64 1.56 2ddyA18 LEU 92 HG -0.21 0.05 -0.04 -0.04 1.64 1.40 2ddyA18 LEU 92 HD13 -0.35 -0.02 0.01 -0.04 0.93 0.53 2ddyA18 LEU 92 HD23 -0.61 0.00 -0.10 -0.04 0.89 0.14 2ddyA18 GLY 93 H 0.05 0.01 -0.27 -0.55 8.43 7.67 2ddyA18 GLY 93 HA2 0.09 -0.11 0.25 -0.51 4.01 3.73 2ddyA18 GLY 93 HA3 0.01 0.13 0.24 -0.51 4.01 3.88 2ddyA18 GLY 94 H 0.05 0.40 -0.39 -0.55 8.43 7.94 2ddyA18 GLY 94 HA2 0.18 0.02 0.40 -0.51 4.01 4.11 2ddyA18 GLY 94 HA3 0.62 0.15 0.59 -0.51 4.01 4.86 2ddyA18 ASP 95 H 0.17 0.20 -0.17 -0.55 8.40 8.04 2ddyA18 ASP 95 HA -0.03 -0.02 0.62 -0.75 4.63 4.44 2ddyA18 ASP 95 HB2 0.21 0.08 0.16 -0.04 2.71 3.13 2ddyA18 ASP 95 HB3 -0.01 -0.12 0.11 -0.04 2.70 2.65 2ddyA18 ALA 96 H -0.21 0.71 0.46 -0.55 8.40 8.81 2ddyA18 ALA 96 HA -0.90 0.16 1.00 -0.75 4.34 3.84 2ddyA18 ALA 96 HB3 -0.18 0.01 -0.02 -0.04 1.41 1.17 2ddyA18 HIS 97 H -0.27 0.73 0.48 -0.55 8.41 8.80 2ddyA18 HIS 97 HA 0.08 0.22 1.07 -0.75 4.63 5.23 2ddyA18 HIS 97 HB2 0.19 -0.01 -0.04 -0.04 3.26 3.37 2ddyA18 HIS 97 HB3 0.33 -0.04 0.03 -0.04 3.20 3.48 2ddyA18 HIS 97 HD2 -0.04 0.09 -0.16 -0.04 6.97 6.82 2ddyA18 HIS 97 HE1 -0.03 -0.03 -0.11 -0.04 7.75 7.53 2ddyA18 PHE 98 H 0.26 0.61 0.47 -0.55 8.34 9.12 2ddyA18 PHE 98 HA 0.02 0.17 0.98 -0.75 4.62 5.03 2ddyA18 PHE 98 HB2 -1.32 -0.01 0.05 -0.04 3.15 1.82 2ddyA18 PHE 98 HB3 -0.29 0.04 -0.04 -0.04 3.06 2.73 2ddyA18 PHE 98 HD2 -0.89 0.05 -0.19 -0.04 7.28 6.21 2ddyA18 PHE 98 HE2 -0.43 -0.02 -0.22 -0.04 7.38 6.66 2ddyA18 PHE 98 HZ -0.32 0.02 -0.21 -0.04 7.32 6.77 2ddyA18 ASP 99 H 0.19 0.63 0.29 -0.55 8.40 8.97 2ddyA18 ASP 99 HA -0.08 0.13 0.81 -0.75 4.63 4.74 2ddyA18 ASP 99 HB2 -0.98 0.07 0.09 -0.04 2.71 1.85 2ddyA18 ASP 99 HB3 -0.19 0.04 0.29 -0.04 2.70 2.80 2ddyA18 GLU 100 H 0.29 0.68 0.28 -0.55 8.60 9.30 2ddyA18 GLU 100 HA 0.67 0.02 0.38 -0.75 4.29 4.60 2ddyA18 GLU 100 HB2 0.33 -0.10 -0.12 -0.04 2.09 2.17 2ddyA18 GLU 100 HB3 0.21 0.03 -0.21 -0.04 1.99 1.97 2ddyA18 GLU 100 HG2 0.17 0.08 -0.24 -0.04 2.34 2.31 2ddyA18 GLU 100 HG3 0.17 -0.27 -0.13 -0.04 2.34 2.06 2ddyA18 ASP 101 H 0.12 0.10 -0.19 -0.55 8.40 7.88 2ddyA18 ASP 101 HA 0.06 0.05 0.32 -0.75 4.63 4.31 2ddyA18 ASP 101 HB2 0.04 0.06 0.18 -0.04 2.71 2.94 2ddyA18 ASP 101 HB3 -0.01 0.01 0.01 -0.04 2.70 2.66 2ddyA18 GLU 102 H -0.01 0.34 -0.65 -0.55 8.60 7.73 2ddyA18 GLU 102 HA -0.21 -0.01 0.51 -0.75 4.29 3.82 2ddyA18 GLU 102 HB2 -0.47 0.15 0.15 -0.04 2.09 1.88 2ddyA18 GLU 102 HB3 -0.52 -0.00 0.03 -0.04 1.99 1.46 2ddyA18 GLU 102 HG2 -0.17 -0.10 -0.02 -0.04 2.34 2.01 2ddyA18 GLU 102 HG3 -0.16 -0.04 -0.02 -0.04 2.34 2.07 2ddyA18 ARG 103 H -0.20 0.17 0.24 -0.55 8.46 8.11 2ddyA18 ARG 103 HA -0.10 0.06 0.37 -0.75 4.34 3.92 2ddyA18 ARG 103 HB2 -0.14 -0.08 0.24 -0.04 1.90 1.87 2ddyA18 ARG 103 HB3 -0.06 0.05 -0.05 -0.04 1.80 1.69 2ddyA18 ARG 103 HG2 -0.03 0.00 0.09 -0.04 1.67 1.69 2ddyA18 ARG 103 HG3 -0.07 0.06 0.17 -0.04 1.67 1.78 2ddyA18 ARG 103 HD2 -0.06 -0.04 0.14 -0.04 3.22 3.22 2ddyA18 ARG 103 HD3 -0.03 0.06 0.11 -0.04 3.22 3.32 2ddyA18 TRP 104 H 0.10 0.19 0.25 -0.55 7.97 7.97 2ddyA18 TRP 104 HA 0.12 0.30 0.91 -0.75 4.62 5.19 2ddyA18 TRP 104 HB2 0.07 -0.13 0.12 -0.04 3.23 3.25 2ddyA18 TRP 104 HB3 0.23 -0.06 0.02 -0.04 3.23 3.39 2ddyA18 TRP 104 HD1 0.11 -0.03 0.09 -0.04 7.22 7.35 2ddyA18 TRP 104 HE1 0.20 0.34 -0.10 -0.04 10.20 10.60 2ddyA18 TRP 104 HE3 0.19 0.05 -0.15 -0.04 7.59 7.64 2ddyA18 TRP 104 HZ2 0.09 0.02 0.07 -0.04 7.44 7.58 2ddyA18 TRP 104 HZ3 0.02 -0.01 -0.21 -0.04 7.13 6.88 2ddyA18 TRP 104 HH2 -0.03 -0.05 -0.18 -0.04 7.19 6.89 2ddyA18 THR 105 H 0.39 0.69 0.21 -0.55 8.28 9.02 2ddyA18 THR 105 HA 0.14 0.17 0.56 -0.75 4.39 4.50 2ddyA18 THR 105 HB 0.10 0.05 -0.29 -0.04 4.32 4.14 2ddyA18 THR 105 HG23 0.14 0.01 -0.57 -0.04 1.22 0.76 2ddyA18 ASP 106 H 0.10 0.20 0.11 -0.55 8.40 8.27 2ddyA18 ASP 106 HA 0.22 0.03 0.58 -0.75 4.63 4.71 2ddyA18 ASP 106 HB2 0.04 0.03 0.10 -0.04 2.71 2.84 2ddyA18 ASP 106 HB3 0.07 -0.01 0.14 -0.04 2.70 2.85 2ddyA18 GLY 107 H 0.13 0.03 -0.29 -0.55 8.43 7.76 2ddyA18 GLY 107 HA2 0.16 0.07 0.34 -0.51 4.01 4.07 2ddyA18 GLY 107 HA3 0.13 0.13 0.28 -0.51 4.01 4.04 2ddyA18 SER 108 H 0.07 0.09 0.06 -0.55 8.46 8.13 2ddyA18 SER 108 HA 0.04 0.08 0.43 -0.75 4.49 4.29 2ddyA18 SER 108 HB2 0.04 -0.10 0.08 -0.04 3.95 3.93 2ddyA18 SER 108 HB3 0.03 0.14 -0.03 -0.04 3.93 4.03 2ddyA18 SER 109 H 0.03 0.13 0.18 -0.55 8.46 8.25 2ddyA18 SER 109 HA 0.04 0.04 0.31 -0.75 4.49 4.12 2ddyA18 SER 109 HB2 0.02 -0.02 0.18 -0.04 3.95 4.09 2ddyA18 SER 109 HB3 0.01 0.05 0.00 -0.04 3.93 3.96 2ddyA18 LEU 110 H 0.04 0.07 0.20 -0.55 8.37 8.13 2ddyA18 LEU 110 HA 0.01 0.10 0.54 -0.75 4.35 4.25 2ddyA18 LEU 110 HB2 0.04 0.05 -0.38 -0.04 1.64 1.31 2ddyA18 LEU 110 HB3 0.03 -0.01 -0.18 -0.04 1.64 1.44 2ddyA18 LEU 110 HG 0.02 0.13 0.10 -0.04 1.64 1.85 2ddyA18 LEU 110 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2ddyA18 LEU 110 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 2ddyA18 GLY 111 H 0.04 0.10 -0.01 -0.55 8.43 8.01 2ddyA18 GLY 111 HA2 -0.04 0.12 0.41 -0.51 4.01 3.99 2ddyA18 GLY 111 HA3 -0.05 0.02 -0.03 -0.51 4.01 3.44 2ddyA18 ILE 112 H -0.18 0.82 0.16 -0.55 8.25 8.50 2ddyA18 ILE 112 HA 0.14 0.09 0.57 -0.75 4.18 4.23 2ddyA18 ILE 112 HB -0.71 0.14 0.11 -0.04 1.89 1.39 2ddyA18 ILE 112 HG12 -0.38 0.03 -0.03 -0.04 1.49 1.08 2ddyA18 ILE 112 HG13 0.02 -0.02 -0.13 -0.04 1.21 1.05 2ddyA18 ILE 112 HG23 -0.21 -0.00 -0.17 -0.04 0.93 0.51 2ddyA18 ILE 112 HD13 -0.38 -0.00 -0.00 -0.04 0.88 0.45 2ddyA18 ASN 113 H 0.23 0.22 0.12 -0.55 8.53 8.55 2ddyA18 ASN 113 HA 0.27 0.17 0.37 -0.75 4.76 4.82 2ddyA18 ASN 113 HB2 0.15 0.10 0.06 -0.04 2.88 3.15 2ddyA18 ASN 113 HB3 0.16 -0.02 0.20 -0.04 2.79 3.08 2ddyA18 ASN 113 HD21 0.22 0.59 0.25 -0.04 7.03 8.06 2ddyA18 ASN 113 HD22 0.50 0.01 0.14 -0.04 7.74 8.35 2ddyA18 PHE 114 H 0.49 0.83 0.44 -0.55 8.34 9.55 2ddyA18 PHE 114 HA 0.30 0.06 0.39 -0.75 4.62 4.63 2ddyA18 PHE 114 HB2 0.26 -0.04 0.00 -0.04 3.15 3.33 2ddyA18 PHE 114 HB3 0.15 0.06 -0.07 -0.04 3.06 3.15 2ddyA18 PHE 114 HD2 -0.20 0.02 -0.21 -0.04 7.28 6.85 2ddyA18 PHE 114 HE2 -0.29 0.01 -0.14 -0.04 7.38 6.92 2ddyA18 PHE 114 HZ -0.15 0.04 -0.08 -0.04 7.32 7.09 2ddyA18 LEU 115 H 0.33 0.19 -0.20 -0.55 8.37 8.14 2ddyA18 LEU 115 HA 0.14 0.07 0.39 -0.75 4.35 4.19 2ddyA18 LEU 115 HB2 0.38 0.04 0.16 -0.04 1.64 2.18 2ddyA18 LEU 115 HB3 0.56 0.09 0.09 -0.04 1.64 2.34 2ddyA18 LEU 115 HG 0.47 -0.04 -0.02 -0.04 1.64 2.01 2ddyA18 LEU 115 HD13 0.26 0.01 -0.01 -0.04 0.93 1.15 2ddyA18 LEU 115 HD23 0.24 0.03 -0.01 -0.04 0.89 1.11 2ddyA18 TYR 116 H 0.08 0.05 -0.27 -0.55 8.29 7.61 2ddyA18 TYR 116 HA -1.21 0.03 0.39 -0.75 4.56 3.02 2ddyA18 TYR 116 HB2 -0.54 0.09 0.14 -0.04 3.06 2.71 2ddyA18 TYR 116 HB3 -0.11 0.14 0.13 -0.04 2.98 3.10 2ddyA18 TYR 116 HD2 -0.55 -0.03 -0.02 -0.04 7.15 6.50 2ddyA18 TYR 116 HE2 0.22 -0.04 -0.04 -0.04 6.85 6.94 2ddyA18 ALA 117 H 0.09 0.45 -0.27 -0.55 8.40 8.12 2ddyA18 ALA 117 HA -0.09 0.05 0.29 -0.75 4.34 3.84 2ddyA18 ALA 117 HB3 0.13 0.03 0.03 -0.04 1.41 1.56 2ddyA18 ALA 118 H -0.31 0.72 -0.09 -0.55 8.40 8.17 2ddyA18 ALA 118 HA -0.04 -0.01 0.25 -0.75 4.34 3.79 2ddyA18 ALA 118 HB3 -0.43 0.00 0.04 -0.04 1.41 0.98 2ddyA18 THR 119 H 0.04 0.69 -0.06 -0.55 8.28 8.41 2ddyA18 THR 119 HA 0.25 0.01 0.25 -0.75 4.39 4.14 2ddyA18 THR 119 HB 0.23 0.07 0.09 -0.04 4.32 4.67 2ddyA18 THR 119 HG23 0.49 -0.02 -0.09 -0.04 1.22 1.55 2ddyA18 HIS 120 H 0.02 0.57 -0.33 -0.55 8.41 8.13 2ddyA18 HIS 120 HA -0.07 -0.03 0.39 -0.75 4.63 4.17 2ddyA18 HIS 120 HB2 -0.38 -0.02 0.03 -0.04 3.26 2.85 2ddyA18 HIS 120 HB3 -0.22 0.10 0.13 -0.04 3.20 3.17 2ddyA18 HIS 120 HD2 -0.07 -0.01 -0.49 -0.04 6.97 6.36 2ddyA18 HIS 120 HE1 0.11 0.14 -0.16 -0.04 7.75 7.80 2ddyA18 GLU 121 H -0.01 0.50 -0.10 -0.55 8.60 8.44 2ddyA18 GLU 121 HA 0.06 0.00 0.29 -0.75 4.29 3.88 2ddyA18 GLU 121 HB2 0.06 0.04 0.02 -0.04 2.09 2.17 2ddyA18 GLU 121 HB3 -0.13 -0.04 -0.12 -0.04 1.99 1.66 2ddyA18 GLU 121 HG2 -0.25 0.10 -0.10 -0.04 2.34 2.05 2ddyA18 GLU 121 HG3 -0.80 -0.06 -0.17 -0.04 2.34 1.27 2ddyA18 LEU 122 H -0.15 0.69 -0.14 -0.55 8.37 8.23 2ddyA18 LEU 122 HA -0.23 0.05 0.40 -0.75 4.35 3.82 2ddyA18 LEU 122 HB2 -0.29 0.13 -0.01 -0.04 1.64 1.43 2ddyA18 LEU 122 HB3 -0.46 -0.01 -0.07 -0.04 1.64 1.06 2ddyA18 LEU 122 HG -0.21 0.00 -0.05 -0.04 1.64 1.34 2ddyA18 LEU 122 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.73 2ddyA18 LEU 122 HD23 -0.19 -0.03 -0.13 -0.04 0.89 0.50 2ddyA18 GLY 123 H -0.65 0.53 -0.19 -0.55 8.43 7.57 2ddyA18 GLY 123 HA2 -2.38 0.03 0.46 -0.51 4.01 1.62 2ddyA18 GLY 123 HA3 -0.74 0.10 0.27 -0.51 4.01 3.13 2ddyA18 HIS 124 H -0.39 0.32 -0.59 -0.55 8.41 7.21 2ddyA18 HIS 124 HA -0.17 -0.04 0.39 -0.75 4.63 4.05 2ddyA18 HIS 124 HB2 -0.18 0.21 0.05 -0.04 3.26 3.30 2ddyA18 HIS 124 HB3 -0.16 -0.07 -0.14 -0.04 3.20 2.79 2ddyA18 HIS 124 HD2 -0.07 -0.04 -0.10 -0.04 6.97 6.71 2ddyA18 HIS 124 HE1 -0.55 -0.07 -0.19 -0.04 7.75 6.90 2ddyA18 SER 125 H -0.19 0.12 -0.36 -0.55 8.46 7.49 2ddyA18 SER 125 HA -0.01 0.14 0.48 -0.75 4.49 4.35 2ddyA18 SER 125 HB2 0.13 0.12 0.22 -0.04 3.95 4.38 2ddyA18 SER 125 HB3 -0.06 -0.02 0.08 -0.04 3.93 3.90 2ddyA18 LEU 126 H -0.22 0.57 -0.17 -0.55 8.37 8.01 2ddyA18 LEU 126 HA 0.29 -0.01 0.55 -0.75 4.35 4.43 2ddyA18 LEU 126 HB2 -0.49 0.09 0.16 -0.04 1.64 1.37 2ddyA18 LEU 126 HB3 -0.10 0.09 0.05 -0.04 1.64 1.63 2ddyA18 LEU 126 HG 0.27 -0.02 -0.02 -0.04 1.64 1.83 2ddyA18 LEU 126 HD13 0.35 -0.01 0.00 -0.04 0.93 1.24 2ddyA18 LEU 126 HD23 0.24 -0.02 -0.04 -0.04 0.89 1.03 2ddyA18 GLY 127 H -0.10 0.41 -0.05 -0.55 8.43 8.15 2ddyA18 GLY 127 HA2 -0.17 -0.09 0.46 -0.51 4.01 3.70 2ddyA18 GLY 127 HA3 -0.03 0.06 0.38 -0.51 4.01 3.91 2ddyA18 MET 128 H -0.05 0.62 0.31 -0.55 8.47 8.80 2ddyA18 MET 128 HA 0.15 -0.01 0.34 -0.75 4.52 4.24 2ddyA18 MET 128 HB2 0.02 0.20 0.03 -0.04 2.15 2.36 2ddyA18 MET 128 HB3 0.06 -0.20 0.20 -0.04 2.03 2.05 2ddyA18 MET 128 HG2 -0.05 0.05 0.03 -0.04 2.63 2.61 2ddyA18 MET 128 HG3 -0.02 0.01 -0.04 -0.04 2.56 2.46 2ddyA18 MET 128 HE3 -0.17 0.03 -0.03 -0.04 2.10 1.89 2ddyA18 GLY 129 H 0.13 0.02 0.17 -0.55 8.43 8.20 2ddyA18 GLY 129 HA2 0.13 0.00 0.24 -0.51 4.01 3.88 2ddyA18 GLY 129 HA3 0.14 0.20 0.80 -0.51 4.01 4.64 2ddyA18 HIS 130 H 0.23 0.04 0.19 -0.55 8.41 8.32 2ddyA18 HIS 130 HA 0.16 0.08 0.38 -0.75 4.63 4.50 2ddyA18 HIS 130 HB2 0.06 -0.04 0.15 -0.04 3.26 3.39 2ddyA18 HIS 130 HB3 0.07 0.02 -0.02 -0.04 3.20 3.24 2ddyA18 HIS 130 HD2 0.16 0.14 0.19 -0.04 6.97 7.41 2ddyA18 HIS 130 HE1 -0.02 -0.04 0.04 -0.04 7.75 7.69 2ddyA18 SER 131 H 0.16 0.48 0.20 -0.55 8.46 8.76 2ddyA18 SER 131 HA 0.08 0.14 0.46 -0.75 4.49 4.42 2ddyA18 SER 131 HB2 0.11 0.06 -0.30 -0.04 3.95 3.79 2ddyA18 SER 131 HB3 0.10 -0.13 -0.06 -0.04 3.93 3.80 2ddyA18 SER 132 H 0.06 0.20 -0.03 -0.55 8.46 8.15 2ddyA18 SER 132 HA 0.12 0.12 0.69 -0.75 4.49 4.66 2ddyA18 SER 132 HB2 0.03 -0.00 0.06 -0.04 3.95 4.00 2ddyA18 SER 132 HB3 0.04 0.01 0.13 -0.04 3.93 4.08 2ddyA18 ASP 133 H 0.14 0.28 0.12 -0.55 8.40 8.39 2ddyA18 ASP 133 HA 0.02 0.29 0.83 -0.75 4.63 5.01 2ddyA18 ASP 133 HB2 0.05 0.00 -0.06 -0.04 2.71 2.66 2ddyA18 ASP 133 HB3 0.05 -0.17 0.07 -0.04 2.70 2.60 2ddyA18 PRO 134 HA -0.33 0.11 0.20 -0.51 4.44 3.91 2ddyA18 PRO 134 HB2 -0.11 0.06 0.09 -0.04 2.28 2.29 2ddyA18 PRO 134 HB3 -0.11 0.04 0.09 -0.04 2.02 2.01 2ddyA18 PRO 134 HG2 -0.04 0.05 0.02 -0.04 2.03 2.01 2ddyA18 PRO 134 HG3 -0.04 0.09 0.07 -0.04 2.03 2.10 2ddyA18 PRO 134 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 2ddyA18 PRO 134 HD3 -0.02 0.20 0.21 -0.04 3.65 4.00 2ddyA18 ASN 135 H -0.04 0.00 -0.61 -0.55 8.53 7.34 2ddyA18 ASN 135 HA -0.02 0.20 0.67 -0.75 4.76 4.86 2ddyA18 ASN 135 HB2 0.01 -0.03 -0.04 -0.04 2.88 2.77 2ddyA18 ASN 135 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 2ddyA18 ASN 135 HD21 -0.02 -0.02 -0.12 -0.04 7.03 6.83 2ddyA18 ASN 135 HD22 -0.03 0.06 -0.13 -0.04 7.74 7.60 2ddyA18 ALA 136 H 0.06 0.55 0.05 -0.55 8.40 8.53 2ddyA18 ALA 136 HA 0.12 -0.04 0.61 -0.75 4.34 4.27 2ddyA18 ALA 136 HB3 0.12 0.04 0.12 -0.04 1.41 1.65 2ddyA18 VAL 137 H 0.23 0.24 0.18 -0.55 8.24 8.34 2ddyA18 VAL 137 HA 0.39 0.17 0.34 -0.75 4.13 4.28 2ddyA18 VAL 137 HB 0.31 -0.03 0.12 -0.04 2.12 2.48 2ddyA18 VAL 137 HG13 0.07 -0.01 0.04 -0.04 0.97 1.03 2ddyA18 VAL 137 HG23 -0.43 0.04 -0.06 -0.04 0.95 0.45 2ddyA18 MET 138 H 0.11 -0.11 -0.48 -0.55 8.47 7.44 2ddyA18 MET 138 HA -0.20 0.13 0.39 -0.75 4.52 4.08 2ddyA18 MET 138 HB2 0.13 -0.14 -0.08 -0.04 2.15 2.02 2ddyA18 MET 138 HB3 0.26 -0.09 0.11 -0.04 2.03 2.27 2ddyA18 MET 138 HG2 -0.02 -0.19 -0.10 -0.04 2.63 2.28 2ddyA18 MET 138 HG3 0.07 0.32 -0.08 -0.04 2.56 2.83 2ddyA18 MET 138 HE3 -0.59 0.02 -0.16 -0.04 2.10 1.33 2ddyA18 TYR 139 H 0.39 0.47 -0.41 -0.55 8.29 8.19 2ddyA18 TYR 139 HA 0.08 0.12 0.42 -0.75 4.56 4.43 2ddyA18 TYR 139 HB2 0.07 -0.11 0.08 -0.04 3.06 3.07 2ddyA18 TYR 139 HB3 0.10 0.06 0.21 -0.04 2.98 3.31 2ddyA18 TYR 139 HD2 0.14 0.10 -0.04 -0.04 7.15 7.30 2ddyA18 TYR 139 HE2 0.13 0.01 -0.05 -0.04 6.85 6.91 2ddyA18 PRO 140 HA -0.05 0.17 0.62 -0.51 4.44 4.67 2ddyA18 PRO 140 HB2 -0.02 -0.09 0.19 -0.04 2.28 2.31 2ddyA18 PRO 140 HB3 -0.03 0.08 0.18 -0.04 2.02 2.20 2ddyA18 PRO 140 HG2 -0.00 -0.02 0.06 -0.04 2.03 2.02 2ddyA18 PRO 140 HG3 -0.13 0.05 0.12 -0.04 2.03 2.04 2ddyA18 PRO 140 HD2 0.09 -0.04 0.30 -0.04 3.68 3.99 2ddyA18 PRO 140 HD3 -0.04 0.40 0.39 -0.04 3.65 4.36 2ddyA18 THR 141 H -0.01 0.14 0.08 -0.55 8.28 7.94 2ddyA18 THR 141 HA 0.03 0.02 0.32 -0.75 4.39 4.02 2ddyA18 THR 141 HB 0.16 0.07 0.03 -0.04 4.32 4.54 2ddyA18 THR 141 HG23 0.08 -0.00 -0.05 -0.04 1.22 1.20 2ddyA18 TYR 142 H -0.25 0.48 -0.59 -0.55 8.29 7.38 2ddyA18 TYR 142 HA -0.13 0.04 0.27 -0.75 4.56 3.97 2ddyA18 TYR 142 HB2 -0.09 -0.01 -0.07 -0.04 3.06 2.84 2ddyA18 TYR 142 HB3 -0.05 0.07 -0.10 -0.04 2.98 2.87 2ddyA18 TYR 142 HD2 0.06 0.05 0.01 -0.04 7.15 7.23 2ddyA18 TYR 142 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 2ddyA18 GLY 143 H 0.22 0.04 -0.12 -0.55 8.43 8.03 2ddyA18 GLY 143 HA2 -0.07 0.17 0.61 -0.51 4.01 4.21 2ddyA18 GLY 143 HA3 0.06 -0.02 0.21 -0.51 4.01 3.75 2ddyA18 ASN 144 H 0.08 0.15 0.06 -0.55 8.53 8.28 2ddyA18 ASN 144 HA -0.02 0.09 0.29 -0.75 4.76 4.37 2ddyA18 ASN 144 HB2 -0.06 -0.04 0.12 -0.04 2.88 2.86 2ddyA18 ASN 144 HB3 -0.10 0.06 -0.10 -0.04 2.79 2.61 2ddyA18 ASN 144 HD21 -0.04 -0.00 0.01 -0.04 7.03 6.95 2ddyA18 ASN 144 HD22 -0.02 0.01 0.00 -0.04 7.74 7.70 2ddyA18 GLY 145 H -0.01 0.04 -0.17 -0.55 8.43 7.74 2ddyA18 GLY 145 HA2 -0.10 0.12 0.58 -0.51 4.01 4.10 2ddyA18 GLY 145 HA3 -0.26 0.02 0.23 -0.51 4.01 3.49 2ddyA18 ASP 146 H -0.02 0.27 0.25 -0.55 8.40 8.36 2ddyA18 ASP 146 HA -0.07 0.18 0.22 -0.75 4.63 4.21 2ddyA18 ASP 146 HB2 -0.03 0.14 0.17 -0.04 2.71 2.95 2ddyA18 ASP 146 HB3 -0.01 -0.02 0.20 -0.04 2.70 2.84 2ddyA18 PRO 147 HA -0.90 0.12 0.34 -0.51 4.44 3.50 2ddyA18 PRO 147 HB2 -0.28 -0.07 0.11 -0.04 2.28 2.00 2ddyA18 PRO 147 HB3 -0.53 0.10 0.07 -0.04 2.02 1.62 2ddyA18 PRO 147 HG2 -0.07 -0.00 -0.01 -0.04 2.03 1.90 2ddyA18 PRO 147 HG3 -0.33 0.08 0.03 -0.04 2.03 1.77 2ddyA18 PRO 147 HD2 -0.14 0.07 0.16 -0.04 3.68 3.72 2ddyA18 PRO 147 HD3 -0.24 0.34 0.18 -0.04 3.65 3.90 2ddyA18 GLN 148 H -0.05 0.09 -0.40 -0.55 8.47 7.57 2ddyA18 GLN 148 HA 0.09 0.11 0.70 -0.75 4.36 4.51 2ddyA18 GLN 148 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 2ddyA18 GLN 148 HB3 0.02 0.02 -0.01 -0.04 2.02 2.01 2ddyA18 GLN 148 HG2 0.05 -0.00 0.06 -0.04 2.40 2.47 2ddyA18 GLN 148 HG3 0.05 0.06 0.05 -0.04 2.39 2.50 2ddyA18 GLN 148 HE21 0.03 -0.00 -0.07 -0.04 6.97 6.89 2ddyA18 GLN 148 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 2ddyA18 ASN 149 H 0.04 0.26 -0.32 -0.55 8.53 7.96 2ddyA18 ASN 149 HA 0.05 0.19 0.80 -0.75 4.76 5.05 2ddyA18 ASN 149 HB2 0.03 0.02 0.06 -0.04 2.88 2.94 2ddyA18 ASN 149 HB3 0.02 0.00 -0.07 -0.04 2.79 2.71 2ddyA18 ASN 149 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.96 2ddyA18 ASN 149 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 2ddyA18 PHE 150 H 0.14 0.32 -0.11 -0.55 8.34 8.15 2ddyA18 PHE 150 HA 0.11 0.12 0.86 -0.75 4.62 4.96 2ddyA18 PHE 150 HB2 0.39 -0.10 0.03 -0.04 3.15 3.44 2ddyA18 PHE 150 HB3 0.08 0.05 -0.18 -0.04 3.06 2.96 2ddyA18 PHE 150 HD2 0.16 0.00 -0.11 -0.04 7.28 7.29 2ddyA18 PHE 150 HE2 0.17 0.01 -0.08 -0.04 7.38 7.44 2ddyA18 PHE 150 HZ 0.18 -0.03 -0.32 -0.04 7.32 7.11 2ddyA18 LYS 151 H 0.14 0.04 0.00 -0.55 8.42 8.04 2ddyA18 LYS 151 HA -0.22 0.07 0.32 -0.75 4.32 3.73 2ddyA18 LYS 151 HB2 -0.12 0.05 0.14 -0.04 1.87 1.91 2ddyA18 LYS 151 HB3 -0.22 0.16 0.14 -0.04 1.79 1.82 2ddyA18 LYS 151 HG2 -0.03 -0.02 -0.15 -0.04 1.46 1.22 2ddyA18 LYS 151 HG3 -0.06 0.04 -0.07 -0.04 1.46 1.33 2ddyA18 LYS 151 HD2 -0.12 0.17 -0.48 -0.04 1.69 1.22 2ddyA18 LYS 151 HD3 -0.01 -0.05 -0.52 -0.04 1.68 1.06 2ddyA18 LYS 151 HE2 -0.04 0.02 -0.10 -0.04 2.99 2.83 2ddyA18 LYS 151 HE3 -0.03 -0.01 -0.14 -0.04 2.99 2.77 2ddyA18 LEU 152 H 0.14 0.14 0.05 -0.55 8.37 8.16 2ddyA18 LEU 152 HA -0.00 -0.08 0.37 -0.75 4.35 3.89 2ddyA18 LEU 152 HB2 -0.16 0.23 -0.07 -0.04 1.64 1.60 2ddyA18 LEU 152 HB3 -0.24 -0.04 0.02 -0.04 1.64 1.34 2ddyA18 LEU 152 HG -0.16 -0.08 -0.03 -0.04 1.64 1.33 2ddyA18 LEU 152 HD13 -0.16 0.01 -0.20 -0.04 0.93 0.54 2ddyA18 LEU 152 HD23 -1.00 0.04 -0.13 -0.04 0.89 -0.24 2ddyA18 SER 153 H 0.08 0.03 0.03 -0.55 8.46 8.06 2ddyA18 SER 153 HA 0.02 0.21 0.23 -0.75 4.49 4.20 2ddyA18 SER 153 HB2 0.08 -0.28 0.28 -0.04 3.95 3.99 2ddyA18 SER 153 HB3 0.05 0.08 0.04 -0.04 3.93 4.06 2ddyA18 GLN 154 H 0.03 -0.11 0.09 -0.55 8.47 7.93 2ddyA18 GLN 154 HA -0.01 0.30 0.71 -0.75 4.36 4.61 2ddyA18 GLN 154 HB2 0.02 -0.11 0.03 -0.04 2.15 2.05 2ddyA18 GLN 154 HB3 0.01 0.06 -0.02 -0.04 2.02 2.04 2ddyA18 GLN 154 HG2 0.00 0.14 0.08 -0.04 2.40 2.58 2ddyA18 GLN 154 HG3 0.01 -0.01 -0.36 -0.04 2.39 1.99 2ddyA18 GLN 154 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 2ddyA18 GLN 154 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 2ddyA18 ASP 155 H 0.04 0.18 0.13 -0.55 8.40 8.20 2ddyA18 ASP 155 HA 0.04 0.18 0.41 -0.75 4.63 4.51 2ddyA18 ASP 155 HB2 0.07 0.19 -0.00 -0.04 2.71 2.94 2ddyA18 ASP 155 HB3 0.07 0.01 0.14 -0.04 2.70 2.88 2ddyA18 ASP 156 H -0.00 -0.10 -0.41 -0.55 8.40 7.34 2ddyA18 ASP 156 HA -0.01 0.20 0.31 -0.75 4.63 4.38 2ddyA18 ASP 156 HB2 -0.05 -0.23 0.03 -0.04 2.71 2.42 2ddyA18 ASP 156 HB3 -0.27 0.20 -0.07 -0.04 2.70 2.51 2ddyA18 ILE 157 H -0.07 -0.03 -0.39 -0.55 8.25 7.21 2ddyA18 ILE 157 HA -0.12 0.11 0.45 -0.75 4.18 3.87 2ddyA18 ILE 157 HB -0.05 -0.00 0.01 -0.04 1.89 1.80 2ddyA18 ILE 157 HG12 -0.07 0.05 0.02 -0.04 1.49 1.45 2ddyA18 ILE 157 HG13 -0.11 0.02 0.03 -0.04 1.21 1.11 2ddyA18 ILE 157 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.75 2ddyA18 ILE 157 HD13 -0.13 0.02 -0.03 -0.04 0.88 0.71 2ddyA18 LYS 158 H -0.01 0.65 -0.20 -0.55 8.42 8.32 2ddyA18 LYS 158 HA 0.02 0.04 0.25 -0.75 4.32 3.88 2ddyA18 LYS 158 HB2 0.02 0.02 -0.03 -0.04 1.87 1.84 2ddyA18 LYS 158 HB3 0.04 0.06 0.07 -0.04 1.79 1.92 2ddyA18 LYS 158 HG2 0.04 -0.02 -0.06 -0.04 1.46 1.38 2ddyA18 LYS 158 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 2ddyA18 LYS 158 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 2ddyA18 LYS 158 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.56 2ddyA18 LYS 158 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 2ddyA18 LYS 158 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 2ddyA18 GLY 159 H 0.04 0.47 -0.18 -0.55 8.43 8.22 2ddyA18 GLY 159 HA2 0.10 -0.04 0.50 -0.51 4.01 4.07 2ddyA18 GLY 159 HA3 0.13 0.10 0.37 -0.51 4.01 4.09 2ddyA18 ILE 160 H 0.03 0.59 -0.00 -0.55 8.25 8.32 2ddyA18 ILE 160 HA 0.21 0.05 0.28 -0.75 4.18 3.96 2ddyA18 ILE 160 HB -0.09 0.02 0.17 -0.04 1.89 1.95 2ddyA18 ILE 160 HG12 0.02 -0.01 0.03 -0.04 1.49 1.49 2ddyA18 ILE 160 HG13 -0.26 -0.01 0.00 -0.04 1.21 0.90 2ddyA18 ILE 160 HG23 -0.06 0.00 -0.15 -0.04 0.93 0.68 2ddyA18 ILE 160 HD13 0.36 0.01 -0.03 -0.04 0.88 1.18 2ddyA18 GLN 161 H 0.03 0.82 -0.04 -0.55 8.47 8.73 2ddyA18 GLN 161 HA 0.07 0.11 0.31 -0.75 4.36 4.10 2ddyA18 GLN 161 HB2 0.03 -0.03 0.06 -0.04 2.15 2.17 2ddyA18 GLN 161 HB3 0.01 -0.01 0.04 -0.04 2.02 2.01 2ddyA18 GLN 161 HG2 0.01 -0.11 -0.22 -0.04 2.40 2.04 2ddyA18 GLN 161 HG3 0.03 0.13 -0.03 -0.04 2.39 2.48 2ddyA18 GLN 161 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 2ddyA18 GLN 161 HE22 0.02 -0.03 -0.06 -0.04 7.69 7.57 2ddyA18 LYS 162 H 0.08 0.24 -0.70 -0.55 8.42 7.48 2ddyA18 LYS 162 HA 0.06 0.02 0.77 -0.75 4.32 4.42 2ddyA18 LYS 162 HB2 0.07 0.06 0.15 -0.04 1.87 2.10 2ddyA18 LYS 162 HB3 0.08 0.13 0.25 -0.04 1.79 2.21 2ddyA18 LYS 162 HG2 0.10 -0.15 0.01 -0.04 1.46 1.38 2ddyA18 LYS 162 HG3 0.06 0.04 -0.13 -0.04 1.46 1.39 2ddyA18 LYS 162 HD2 0.09 -0.06 0.00 -0.04 1.69 1.68 2ddyA18 LYS 162 HD3 0.06 0.03 0.06 -0.04 1.68 1.79 2ddyA18 LYS 162 HE2 0.07 0.06 0.00 -0.04 2.99 3.07 2ddyA18 LYS 162 HE3 0.10 -0.14 0.01 -0.04 2.99 2.92 2ddyA18 LEU 163 H 0.12 0.68 0.09 -0.55 8.37 8.71 2ddyA18 LEU 163 HA 0.02 0.02 0.29 -0.75 4.35 3.93 2ddyA18 LEU 163 HB2 0.28 0.04 0.15 -0.04 1.64 2.07 2ddyA18 LEU 163 HB3 0.18 0.01 -0.09 -0.04 1.64 1.70 2ddyA18 LEU 163 HG 0.03 -0.02 -0.01 -0.04 1.64 1.60 2ddyA18 LEU 163 HD13 0.14 0.02 -0.09 -0.04 0.93 0.96 2ddyA18 LEU 163 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.85 2ddyA18 TYR 164 H 0.29 0.69 -0.10 -0.55 8.29 8.63 2ddyA18 TYR 164 HA 0.03 0.16 0.65 -0.75 4.56 4.64 2ddyA18 TYR 164 HB2 0.04 0.06 0.03 -0.04 3.06 3.15 2ddyA18 TYR 164 HB3 0.03 -0.02 0.15 -0.04 2.98 3.10 2ddyA18 TYR 164 HD2 0.06 0.01 -0.03 -0.04 7.15 7.15 2ddyA18 TYR 164 HE2 0.09 -0.02 -0.07 -0.04 6.85 6.80 2ddyA18 GLY 165 H 0.09 0.28 -0.84 -0.55 8.43 7.41 2ddyA18 GLY 165 HA2 0.07 0.04 0.49 -0.51 4.01 4.10 2ddyA18 GLY 165 HA3 0.05 0.13 0.34 -0.51 4.01 4.02 2ddyA18 LYS 166 H 0.03 0.14 -0.12 -0.55 8.42 7.91 2ddyA18 LYS 166 HA 0.02 0.18 0.66 -0.75 4.32 4.42 2ddyA18 LYS 166 HB2 0.01 -0.08 0.11 -0.04 1.87 1.87 2ddyA18 LYS 166 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 2ddyA18 LYS 166 HG2 0.02 0.08 0.07 -0.04 1.46 1.59 2ddyA18 LYS 166 HG3 0.02 0.00 -0.27 -0.04 1.46 1.17 2ddyA18 LYS 166 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 2ddyA18 LYS 166 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 2ddyA18 LYS 166 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2ddyA18 LYS 166 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 2ddyA18 ARG 167 H -0.00 0.08 0.10 -0.55 8.46 8.08 2ddyA18 ARG 167 HA -0.04 0.19 0.57 -0.75 4.34 4.31 2ddyA18 ARG 167 HB2 -0.03 -0.02 0.02 -0.04 1.90 1.83 2ddyA18 ARG 167 HB3 -0.02 0.20 0.06 -0.04 1.80 2.00 2ddyA18 ARG 167 HG2 -0.01 0.02 -0.13 -0.04 1.67 1.51 2ddyA18 ARG 167 HG3 -0.01 -0.11 -0.08 -0.04 1.67 1.44 2ddyA18 ARG 167 HD2 -0.02 0.04 -0.04 -0.04 3.22 3.15 2ddyA18 ARG 167 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2ddyA18 SER 168 H -0.01 0.28 0.22 -0.55 8.46 8.40 2ddyA18 SER 168 HA -0.01 0.10 0.40 -0.75 4.49 4.21 2ddyA18 SER 168 HB2 -0.08 0.23 0.07 -0.04 3.95 4.12 2ddyA18 SER 168 HB3 -0.03 -0.03 -0.04 -0.04 3.93 3.78 2ddyA18 ASN 169 H 0.06 0.12 -0.04 -0.55 8.53 8.13 2ddyA18 ASN 169 HA 0.02 0.05 0.39 -0.75 4.76 4.46 2ddyA18 ASN 169 HB2 0.02 0.12 0.01 -0.04 2.88 2.98 2ddyA18 ASN 169 HB3 0.03 -0.00 0.16 -0.04 2.79 2.93 2ddyA18 ASN 169 HD21 0.01 0.06 0.10 -0.04 7.03 7.17 2ddyA18 ASN 169 HD22 0.01 -0.03 0.04 -0.04 7.74 7.71 2ddyA18 SER 170 H 0.03 0.38 0.21 -0.55 8.46 8.53 2ddyA18 SER 170 HA -0.01 0.08 0.32 -0.75 4.49 4.13 2ddyA18 SER 170 HB2 0.07 0.07 -0.06 -0.04 3.95 4.00 2ddyA18 SER 170 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.78 2ddyA18 ARG 171 H -0.06 0.29 0.17 -0.55 8.46 8.31 2ddyA18 ARG 171 HA -0.03 0.08 0.55 -0.75 4.34 4.18 2ddyA18 ARG 171 HB2 -0.02 -0.00 -0.19 -0.04 1.90 1.65 2ddyA18 ARG 171 HB3 -0.03 -0.01 -0.02 -0.04 1.80 1.70 2ddyA18 ARG 171 HG2 -0.01 0.01 0.12 -0.04 1.67 1.75 2ddyA18 ARG 171 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.62 2ddyA18 ARG 171 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 2ddyA18 ARG 171 HD3 -0.02 0.02 -0.09 -0.04 3.22 3.09 2ddyA18 LYS 172 H -0.05 0.13 0.01 -0.55 8.42 7.95 2ddyA18 LYS 172 HA -0.04 0.02 0.18 -0.75 4.32 3.73 2ddyA18 LYS 172 HB2 -0.04 -0.03 -0.21 -0.04 1.87 1.55 2ddyA18 LYS 172 HB3 -0.05 0.09 0.19 -0.04 1.79 1.98 2ddyA18 LYS 172 HG2 -0.03 0.00 0.04 -0.04 1.46 1.43 2ddyA18 LYS 172 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 2ddyA18 LYS 172 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.60 2ddyA18 LYS 172 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 2ddyA18 LYS 172 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2ddyA18 LYS 172 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 2ddyA18 LYS 173 H -0.06 0.01 0.06 -0.55 8.42 7.88 2ddyA18 LYS 173 HA -0.15 0.17 -0.02 -0.75 4.32 3.57 2ddyA18 LYS 173 HB2 -0.11 0.03 -0.06 -0.04 1.87 1.69 2ddyA18 LYS 173 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 2ddyA18 LYS 173 HG2 -0.28 0.10 -0.06 -0.04 1.46 1.18 2ddyA18 LYS 173 HG3 -0.07 -0.03 -0.09 -0.04 1.46 1.23 2ddyA18 LYS 173 HD2 0.12 -0.04 -0.03 -0.04 1.69 1.70 2ddyA18 LYS 173 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 2ddyA18 LYS 173 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.92 2ddyA18 LYS 173 HE3 0.09 0.16 -0.05 -0.04 2.99 3.15