============================================================================= 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 -11.099 -5.941 16.749 -99.200 -91.000 PHE 4 1.000 -5.043 6.754 13.706 -99.200 -91.000 TRP 10 1.040 -11.476 2.985 0.097 -99.200 -91.000 TRP6 10 1.020 -10.798 5.198 0.722 -99.200 -91.000 TYR 17 0.840 -4.967 4.420 -10.176 -99.200 -91.000 TYR 22 0.840 3.330 9.745 -11.639 -99.200 -91.000 HIS 28 0.900 5.117 8.969 -16.716 -99.200 -91.000 TRP 42 1.040 -3.388 -5.924 -1.101 -99.200 -91.000 TRP6 42 1.020 -4.293 -5.787 1.116 -99.200 -91.000 HIS 49 0.900 -14.554 -4.632 -9.844 -99.200 -91.000 PHE 50 1.000 -8.632 -1.554 -6.940 -99.200 -91.000 TRP 55 1.040 -11.290 17.640 -12.193 -99.200 -91.000 TRP6 55 1.020 -11.104 19.747 -13.327 -99.200 -91.000 PHE 64 1.000 6.201 7.898 -5.398 -99.200 -91.000 HIS 69 0.900 6.960 13.948 3.544 -99.200 -91.000 TYR 73 0.840 2.164 11.575 10.418 -99.200 -91.000 PHE 75 1.000 8.343 9.368 3.922 -99.200 -91.000 HIS 84 0.900 4.336 9.068 5.519 -99.200 -91.000 PHE 86 1.000 -1.474 9.872 5.240 -99.200 -91.000 HIS 97 0.900 3.102 12.220 0.940 -99.200 -91.000 PHE 98 1.000 4.603 4.731 -1.854 -99.200 -91.000 TRP 104 1.040 10.993 4.674 -4.037 -99.200 -91.000 TRP6 104 1.020 10.045 3.317 -2.313 -99.200 -91.000 PHE 114 1.000 6.295 2.162 -6.934 -99.200 -91.000 TYR 116 0.840 7.265 -7.509 0.020 -99.200 -91.000 HIS 120 0.900 3.647 -2.584 4.690 -99.200 -91.000 HIS 124 0.900 -1.128 -0.860 6.244 -99.200 -91.000 HIS 130 0.900 1.160 -2.041 9.802 -99.200 -91.000 TYR 139 0.840 8.675 -7.927 10.804 -99.200 -91.000 TYR 142 0.840 12.481 -4.739 1.491 -99.200 -91.000 PHE 150 1.000 4.507 -8.260 -4.488 -99.200 -91.000 TYR 164 0.840 -13.911 -10.643 1.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddyA4 TYR 1 HA 0.00 -0.06 0.16 -0.75 4.56 3.90 2ddyA4 TYR 1 HB2 0.02 0.08 -0.01 -0.04 3.06 3.10 2ddyA4 TYR 1 HB3 0.02 -0.00 -0.19 -0.04 2.98 2.77 2ddyA4 TYR 1 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 2ddyA4 TYR 1 HE2 0.00 0.00 -0.03 -0.04 6.85 6.79 2ddyA4 SER 2 H 0.14 0.30 -0.16 -0.55 8.46 8.19 2ddyA4 SER 2 HA 0.08 0.13 0.72 -0.75 4.49 4.67 2ddyA4 SER 2 HB2 0.14 0.07 -0.13 -0.04 3.95 3.99 2ddyA4 SER 2 HB3 0.12 0.05 0.16 -0.04 3.93 4.22 2ddyA4 LEU 3 H 0.01 0.12 -0.25 -0.55 8.37 7.71 2ddyA4 LEU 3 HA -0.11 -0.04 0.31 -0.75 4.35 3.76 2ddyA4 LEU 3 HB2 0.02 -0.03 -0.27 -0.04 1.64 1.32 2ddyA4 LEU 3 HB3 0.04 0.12 0.20 -0.04 1.64 1.96 2ddyA4 LEU 3 HG -0.15 -0.03 0.04 -0.04 1.64 1.46 2ddyA4 LEU 3 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 2ddyA4 LEU 3 HD23 -0.42 -0.04 -0.01 -0.04 0.89 0.38 2ddyA4 PHE 4 H -0.33 0.05 0.06 -0.55 8.34 7.57 2ddyA4 PHE 4 HA -0.01 0.03 0.34 -0.75 4.62 4.23 2ddyA4 PHE 4 HB2 -0.02 0.15 0.01 -0.04 3.15 3.25 2ddyA4 PHE 4 HB3 -0.02 0.03 -0.00 -0.04 3.06 3.03 2ddyA4 PHE 4 HD2 -0.02 0.05 -0.04 -0.04 7.28 7.23 2ddyA4 PHE 4 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.33 2ddyA4 PHE 4 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 2ddyA4 PRO 5 HA 0.09 0.10 0.40 -0.51 4.44 4.52 2ddyA4 PRO 5 HB2 0.06 0.07 0.10 -0.04 2.28 2.46 2ddyA4 PRO 5 HB3 0.05 -0.04 0.06 -0.04 2.02 2.05 2ddyA4 PRO 5 HG2 0.05 0.05 0.12 -0.04 2.03 2.21 2ddyA4 PRO 5 HG3 0.02 0.01 0.07 -0.04 2.03 2.08 2ddyA4 PRO 5 HD2 0.14 0.09 0.11 -0.04 3.68 3.98 2ddyA4 PRO 5 HD3 0.02 0.01 0.12 -0.04 3.65 3.75 2ddyA4 ASN 6 H 0.07 0.44 0.30 -0.55 8.53 8.79 2ddyA4 ASN 6 HA 0.00 0.10 0.76 -0.75 4.76 4.87 2ddyA4 ASN 6 HB2 -0.00 -0.07 -0.13 -0.04 2.88 2.63 2ddyA4 ASN 6 HB3 -0.04 0.07 -0.09 -0.04 2.79 2.69 2ddyA4 ASN 6 HD21 -0.17 0.20 -0.11 -0.04 7.03 6.90 2ddyA4 ASN 6 HD22 -0.18 0.07 -0.07 -0.04 7.74 7.52 2ddyA4 SER 7 H -0.05 0.12 0.09 -0.55 8.46 8.07 2ddyA4 SER 7 HA -0.02 0.19 0.87 -0.75 4.49 4.78 2ddyA4 SER 7 HB2 -0.03 -0.15 0.14 -0.04 3.95 3.87 2ddyA4 SER 7 HB3 -0.04 0.11 0.02 -0.04 3.93 3.97 2ddyA4 PRO 8 HA -0.13 -0.04 0.78 -0.51 4.44 4.54 2ddyA4 PRO 8 HB2 0.02 0.03 0.10 -0.04 2.28 2.38 2ddyA4 PRO 8 HB3 -0.01 0.18 0.18 -0.04 2.02 2.34 2ddyA4 PRO 8 HG2 -0.01 0.19 0.17 -0.04 2.03 2.35 2ddyA4 PRO 8 HG3 -0.01 -0.00 0.11 -0.04 2.03 2.09 2ddyA4 PRO 8 HD2 -0.02 0.02 0.30 -0.04 3.68 3.95 2ddyA4 PRO 8 HD3 -0.01 0.24 0.22 -0.04 3.65 4.05 2ddyA4 LYS 9 H -0.14 0.25 0.28 -0.55 8.42 8.26 2ddyA4 LYS 9 HA 0.07 -0.01 0.47 -0.75 4.32 4.10 2ddyA4 LYS 9 HB2 0.09 0.23 -0.20 -0.04 1.87 1.94 2ddyA4 LYS 9 HB3 0.07 0.05 0.25 -0.04 1.79 2.12 2ddyA4 LYS 9 HG2 0.16 -0.07 0.03 -0.04 1.46 1.53 2ddyA4 LYS 9 HG3 0.16 -0.08 -0.14 -0.04 1.46 1.36 2ddyA4 LYS 9 HD2 0.12 0.21 -0.13 -0.04 1.69 1.85 2ddyA4 LYS 9 HD3 0.11 -0.12 -0.08 -0.04 1.68 1.55 2ddyA4 LYS 9 HE2 0.14 -0.10 -0.03 -0.04 2.99 2.96 2ddyA4 LYS 9 HE3 0.11 0.14 0.01 -0.04 2.99 3.21 2ddyA4 TRP 10 H -0.10 0.14 0.15 -0.55 7.97 7.61 2ddyA4 TRP 10 HA 0.02 0.02 0.42 -0.75 4.62 4.32 2ddyA4 TRP 10 HB2 0.01 0.20 0.09 -0.04 3.23 3.49 2ddyA4 TRP 10 HB3 0.02 -0.15 0.13 -0.04 3.23 3.19 2ddyA4 TRP 10 HD1 0.03 0.00 0.13 -0.04 7.22 7.34 2ddyA4 TRP 10 HE1 0.03 0.09 -0.00 -0.04 10.20 10.28 2ddyA4 TRP 10 HE3 0.02 0.00 0.08 -0.04 7.59 7.65 2ddyA4 TRP 10 HZ2 0.03 0.08 -0.00 -0.04 7.44 7.51 2ddyA4 TRP 10 HZ3 0.02 -0.02 -0.11 -0.04 7.13 6.98 2ddyA4 TRP 10 HH2 0.04 0.40 -0.29 -0.04 7.19 7.30 2ddyA4 THR 11 H 0.23 0.07 0.19 -0.55 8.28 8.21 2ddyA4 THR 11 HA 0.09 0.18 0.42 -0.75 4.39 4.32 2ddyA4 THR 11 HB 0.07 -0.03 0.08 -0.04 4.32 4.39 2ddyA4 THR 11 HG23 0.06 0.01 0.08 -0.04 1.22 1.33 2ddyA4 SER 12 H 0.19 0.04 -0.46 -0.55 8.46 7.69 2ddyA4 SER 12 HA 0.05 0.14 0.77 -0.75 4.49 4.69 2ddyA4 SER 12 HB2 0.03 -0.01 0.05 -0.04 3.95 3.98 2ddyA4 SER 12 HB3 0.03 0.02 0.05 -0.04 3.93 4.00 2ddyA4 LYS 13 H 0.01 0.08 0.14 -0.55 8.42 8.09 2ddyA4 LYS 13 HA 0.03 0.22 0.65 -0.75 4.32 4.46 2ddyA4 LYS 13 HB2 0.02 0.08 0.15 -0.04 1.87 2.08 2ddyA4 LYS 13 HB3 0.02 0.05 0.06 -0.04 1.79 1.88 2ddyA4 LYS 13 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 2ddyA4 LYS 13 HG3 -0.03 -0.08 0.00 -0.04 1.46 1.31 2ddyA4 LYS 13 HD2 -0.08 -0.03 -0.26 -0.04 1.69 1.28 2ddyA4 LYS 13 HD3 -0.09 0.09 -0.01 -0.04 1.68 1.62 2ddyA4 LYS 13 HE2 -0.09 -0.04 -0.08 -0.04 2.99 2.73 2ddyA4 LYS 13 HE3 -0.24 -0.01 -0.05 -0.04 2.99 2.65 2ddyA4 VAL 14 H -0.04 0.09 -0.29 -0.55 8.24 7.46 2ddyA4 VAL 14 HA -0.10 0.37 0.75 -0.75 4.13 4.40 2ddyA4 VAL 14 HB -0.05 0.03 -0.09 -0.04 2.12 1.96 2ddyA4 VAL 14 HG13 -0.03 -0.03 0.00 -0.04 0.97 0.87 2ddyA4 VAL 14 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.64 2ddyA4 VAL 15 H -0.16 0.58 0.25 -0.55 8.24 8.37 2ddyA4 VAL 15 HA -0.27 0.12 0.86 -0.75 4.13 4.08 2ddyA4 VAL 15 HB -0.39 0.10 -0.14 -0.04 2.12 1.64 2ddyA4 VAL 15 HG13 -0.01 0.04 -0.10 -0.04 0.97 0.86 2ddyA4 VAL 15 HG23 -1.23 0.01 0.02 -0.04 0.95 -0.29 2ddyA4 THR 16 H -0.21 0.12 0.18 -0.55 8.28 7.82 2ddyA4 THR 16 HA 0.03 0.33 1.02 -0.75 4.39 5.01 2ddyA4 THR 16 HB -0.05 0.03 -0.21 -0.04 4.32 4.05 2ddyA4 THR 16 HG23 -0.07 -0.05 0.01 -0.04 1.22 1.07 2ddyA4 TYR 17 H -0.14 0.59 0.36 -0.55 8.29 8.54 2ddyA4 TYR 17 HA -0.03 0.15 0.89 -0.75 4.56 4.83 2ddyA4 TYR 17 HB2 -0.02 0.08 0.05 -0.04 3.06 3.13 2ddyA4 TYR 17 HB3 -0.01 0.02 -0.13 -0.04 2.98 2.82 2ddyA4 TYR 17 HD2 0.02 -0.01 -0.09 -0.04 7.15 7.02 2ddyA4 TYR 17 HE2 0.03 -0.03 -0.12 -0.04 6.85 6.69 2ddyA4 ARG 18 H 0.11 0.70 0.13 -0.55 8.46 8.86 2ddyA4 ARG 18 HA -0.02 0.09 0.59 -0.75 4.34 4.25 2ddyA4 ARG 18 HB2 -0.00 -0.03 -0.42 -0.04 1.90 1.40 2ddyA4 ARG 18 HB3 0.03 -0.01 -0.15 -0.04 1.80 1.63 2ddyA4 ARG 18 HG2 -0.02 0.09 -0.06 -0.04 1.67 1.64 2ddyA4 ARG 18 HG3 0.03 -0.19 -0.22 -0.04 1.67 1.26 2ddyA4 ARG 18 HD2 0.05 -0.03 -0.28 -0.04 3.22 2.91 2ddyA4 ARG 18 HD3 0.02 0.05 -0.82 -0.04 3.22 2.43 2ddyA4 ILE 19 H 0.07 0.16 0.00 -0.55 8.25 7.93 2ddyA4 ILE 19 HA -0.08 0.23 0.92 -0.75 4.18 4.50 2ddyA4 ILE 19 HB -0.29 -0.02 0.17 -0.04 1.89 1.71 2ddyA4 ILE 19 HG12 0.03 0.02 -0.04 -0.04 1.49 1.46 2ddyA4 ILE 19 HG13 0.20 -0.06 -0.07 -0.04 1.21 1.24 2ddyA4 ILE 19 HG23 -0.59 0.01 -0.00 -0.04 0.93 0.31 2ddyA4 ILE 19 HD13 0.26 -0.00 -0.05 -0.04 0.88 1.04 2ddyA4 VAL 20 H -0.03 0.63 0.36 -0.55 8.24 8.64 2ddyA4 VAL 20 HA 0.02 0.04 0.47 -0.75 4.13 3.91 2ddyA4 VAL 20 HB 0.08 -0.01 0.00 -0.04 2.12 2.15 2ddyA4 VAL 20 HG13 0.06 0.00 -0.07 -0.04 0.97 0.92 2ddyA4 VAL 20 HG23 0.10 -0.01 -0.02 -0.04 0.95 0.98 2ddyA4 SER 21 H -0.07 0.36 0.03 -0.55 8.46 8.23 2ddyA4 SER 21 HA 0.12 0.20 0.64 -0.75 4.49 4.70 2ddyA4 SER 21 HB2 0.13 0.11 0.17 -0.04 3.95 4.32 2ddyA4 SER 21 HB3 0.15 -0.05 0.12 -0.04 3.93 4.10 2ddyA4 TYR 22 H 0.10 0.35 0.21 -0.55 8.29 8.40 2ddyA4 TYR 22 HA -0.45 0.13 0.71 -0.75 4.56 4.18 2ddyA4 TYR 22 HB2 -0.07 0.08 0.01 -0.04 3.06 3.04 2ddyA4 TYR 22 HB3 -0.17 -0.12 0.10 -0.04 2.98 2.75 2ddyA4 TYR 22 HD2 -0.04 -0.04 -0.10 -0.04 7.15 6.93 2ddyA4 TYR 22 HE2 0.01 0.04 -0.02 -0.04 6.85 6.84 2ddyA4 THR 23 H -0.37 0.07 0.06 -0.55 8.28 7.49 2ddyA4 THR 23 HA -0.23 0.23 0.78 -0.75 4.39 4.42 2ddyA4 THR 23 HB -0.65 0.04 0.01 -0.04 4.32 3.68 2ddyA4 THR 23 HG23 -0.20 -0.01 -0.06 -0.04 1.22 0.91 2ddyA4 ARG 24 H 0.01 0.01 0.20 -0.55 8.46 8.13 2ddyA4 ARG 24 HA -0.03 0.20 0.76 -0.75 4.34 4.52 2ddyA4 ARG 24 HB2 0.01 0.03 -0.18 -0.04 1.90 1.72 2ddyA4 ARG 24 HB3 0.02 0.02 -0.01 -0.04 1.80 1.78 2ddyA4 ARG 24 HG2 -0.01 0.00 0.01 -0.04 1.67 1.63 2ddyA4 ARG 24 HG3 -0.00 0.03 0.04 -0.04 1.67 1.70 2ddyA4 ARG 24 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 2ddyA4 ARG 24 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 2ddyA4 ASP 25 H 0.06 0.02 0.20 -0.55 8.40 8.12 2ddyA4 ASP 25 HA 0.02 0.11 0.42 -0.75 4.63 4.42 2ddyA4 ASP 25 HB2 0.10 -0.05 0.26 -0.04 2.71 2.99 2ddyA4 ASP 25 HB3 0.12 0.04 0.20 -0.04 2.70 3.02 2ddyA4 LEU 26 H -0.04 0.08 -0.36 -0.55 8.37 7.50 2ddyA4 LEU 26 HA -0.08 0.25 0.75 -0.75 4.35 4.51 2ddyA4 LEU 26 HB2 -0.15 0.03 -0.04 -0.04 1.64 1.43 2ddyA4 LEU 26 HB3 -0.05 0.00 -0.12 -0.04 1.64 1.43 2ddyA4 LEU 26 HG -0.08 -0.08 -0.07 -0.04 1.64 1.37 2ddyA4 LEU 26 HD13 -0.50 0.01 -0.22 -0.04 0.93 0.18 2ddyA4 LEU 26 HD23 0.10 -0.03 -0.34 -0.04 0.89 0.58 2ddyA4 PRO 27 HA -0.25 0.21 0.42 -0.51 4.44 4.31 2ddyA4 PRO 27 HB2 -0.42 -0.12 0.04 -0.04 2.28 1.74 2ddyA4 PRO 27 HB3 -0.28 0.17 0.10 -0.04 2.02 1.97 2ddyA4 PRO 27 HG2 -0.18 -0.06 0.07 -0.04 2.03 1.82 2ddyA4 PRO 27 HG3 -0.15 0.15 0.07 -0.04 2.03 2.07 2ddyA4 PRO 27 HD2 -0.14 0.04 0.18 -0.04 3.68 3.73 2ddyA4 PRO 27 HD3 -0.11 0.28 0.20 -0.04 3.65 3.97 2ddyA4 HIS 28 H -0.36 0.34 0.16 -0.55 8.41 8.01 2ddyA4 HIS 28 HA -0.16 0.07 0.37 -0.75 4.63 4.16 2ddyA4 HIS 28 HB2 -1.11 0.08 0.01 -0.04 3.26 2.20 2ddyA4 HIS 28 HB3 -1.17 0.08 0.11 -0.04 3.20 2.18 2ddyA4 HIS 28 HD2 -0.30 0.08 0.07 -0.04 6.97 6.78 2ddyA4 HIS 28 HE1 -0.13 0.04 0.02 -0.04 7.75 7.63 2ddyA4 ILE 29 H -0.44 0.10 -0.25 -0.55 8.25 7.12 2ddyA4 ILE 29 HA 0.03 0.12 0.50 -0.75 4.18 4.08 2ddyA4 ILE 29 HB -0.03 0.04 0.08 -0.04 1.89 1.94 2ddyA4 ILE 29 HG12 -0.05 0.02 -0.13 -0.04 1.49 1.28 2ddyA4 ILE 29 HG13 -0.00 -0.00 0.06 -0.04 1.21 1.22 2ddyA4 ILE 29 HG23 -0.22 0.01 -0.02 -0.04 0.93 0.67 2ddyA4 ILE 29 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 2ddyA4 THR 30 H -0.18 0.12 -0.51 -0.55 8.28 7.16 2ddyA4 THR 30 HA -0.10 0.10 0.50 -0.75 4.39 4.14 2ddyA4 THR 30 HB -0.18 0.13 0.10 -0.04 4.32 4.34 2ddyA4 THR 30 HG23 -0.16 -0.00 -0.11 -0.04 1.22 0.90 2ddyA4 VAL 31 H -0.22 0.52 -0.08 -0.55 8.24 7.90 2ddyA4 VAL 31 HA -0.43 -0.01 0.29 -0.75 4.13 3.23 2ddyA4 VAL 31 HB 0.05 0.11 0.15 -0.04 2.12 2.39 2ddyA4 VAL 31 HG13 0.12 0.01 -0.12 -0.04 0.97 0.94 2ddyA4 VAL 31 HG23 -0.71 0.01 -0.10 -0.04 0.95 0.11 2ddyA4 ASP 32 H 0.05 0.64 -0.12 -0.55 8.40 8.42 2ddyA4 ASP 32 HA 0.06 0.02 0.37 -0.75 4.63 4.32 2ddyA4 ASP 32 HB2 0.20 0.01 0.10 -0.04 2.71 2.98 2ddyA4 ASP 32 HB3 0.09 0.07 0.18 -0.04 2.70 2.99 2ddyA4 ARG 33 H -0.03 0.49 -0.20 -0.55 8.46 8.17 2ddyA4 ARG 33 HA -0.02 0.03 0.42 -0.75 4.34 4.02 2ddyA4 ARG 33 HB2 -0.04 0.14 0.21 -0.04 1.90 2.16 2ddyA4 ARG 33 HB3 -0.04 -0.02 -0.04 -0.04 1.80 1.66 2ddyA4 ARG 33 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 2ddyA4 ARG 33 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 2ddyA4 ARG 33 HD2 -0.03 0.02 -0.08 -0.04 3.22 3.08 2ddyA4 ARG 33 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2ddyA4 LEU 34 H -0.06 0.61 -0.17 -0.55 8.37 8.21 2ddyA4 LEU 34 HA -0.04 0.03 0.51 -0.75 4.35 4.09 2ddyA4 LEU 34 HB2 -0.10 0.14 0.09 -0.04 1.64 1.73 2ddyA4 LEU 34 HB3 0.07 -0.06 -0.02 -0.04 1.64 1.59 2ddyA4 LEU 34 HG 0.00 0.02 0.05 -0.04 1.64 1.67 2ddyA4 LEU 34 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 2ddyA4 LEU 34 HD23 -0.04 -0.05 -0.05 -0.04 0.89 0.71 2ddyA4 VAL 35 H -0.03 0.80 -0.02 -0.55 8.24 8.44 2ddyA4 VAL 35 HA -0.08 -0.03 0.43 -0.75 4.13 3.69 2ddyA4 VAL 35 HB -0.10 0.16 0.16 -0.04 2.12 2.29 2ddyA4 VAL 35 HG13 -0.59 0.00 -0.12 -0.04 0.97 0.22 2ddyA4 VAL 35 HG23 -0.07 -0.03 -0.03 -0.04 0.95 0.78 2ddyA4 SER 36 H -0.13 0.74 -0.10 -0.55 8.46 8.42 2ddyA4 SER 36 HA -0.24 0.02 0.35 -0.75 4.49 3.87 2ddyA4 SER 36 HB2 -0.05 0.11 0.17 -0.04 3.95 4.14 2ddyA4 SER 36 HB3 -0.05 0.02 0.04 -0.04 3.93 3.91 2ddyA4 LYS 37 H -0.08 0.53 -0.15 -0.55 8.42 8.17 2ddyA4 LYS 37 HA -0.06 0.05 0.47 -0.75 4.32 4.01 2ddyA4 LYS 37 HB2 -0.07 0.06 0.20 -0.04 1.87 2.03 2ddyA4 LYS 37 HB3 -0.09 -0.04 0.03 -0.04 1.79 1.64 2ddyA4 LYS 37 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.38 2ddyA4 LYS 37 HG3 -0.04 -0.00 0.02 -0.04 1.46 1.39 2ddyA4 LYS 37 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 2ddyA4 LYS 37 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.50 2ddyA4 LYS 37 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2ddyA4 LYS 37 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 2ddyA4 ALA 38 H -0.09 0.70 -0.07 -0.55 8.40 8.39 2ddyA4 ALA 38 HA -0.09 0.00 0.49 -0.75 4.34 3.98 2ddyA4 ALA 38 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 2ddyA4 LEU 39 H -0.17 0.73 -0.06 -0.55 8.37 8.32 2ddyA4 LEU 39 HA -0.06 0.01 0.52 -0.75 4.35 4.08 2ddyA4 LEU 39 HB2 -0.55 0.13 0.11 -0.04 1.64 1.28 2ddyA4 LEU 39 HB3 -1.13 -0.00 -0.02 -0.04 1.64 0.44 2ddyA4 LEU 39 HG -0.35 -0.02 -0.01 -0.04 1.64 1.22 2ddyA4 LEU 39 HD13 -0.80 -0.02 -0.12 -0.04 0.93 -0.05 2ddyA4 LEU 39 HD23 -0.30 -0.00 -0.08 -0.04 0.89 0.47 2ddyA4 ASN 40 H -0.11 0.65 -0.18 -0.55 8.53 8.35 2ddyA4 ASN 40 HA 0.03 0.06 0.46 -0.75 4.76 4.56 2ddyA4 ASN 40 HB2 -0.04 0.14 0.17 -0.04 2.88 3.11 2ddyA4 ASN 40 HB3 -0.03 0.10 0.07 -0.04 2.79 2.89 2ddyA4 ASN 40 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 2ddyA4 ASN 40 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 2ddyA4 MET 41 H 0.02 0.33 -0.48 -0.55 8.47 7.79 2ddyA4 MET 41 HA -0.00 0.04 0.47 -0.75 4.52 4.28 2ddyA4 MET 41 HB2 0.08 0.20 0.20 -0.04 2.15 2.59 2ddyA4 MET 41 HB3 0.03 -0.12 0.05 -0.04 2.03 1.96 2ddyA4 MET 41 HG2 -0.04 -0.04 0.04 -0.04 2.63 2.55 2ddyA4 MET 41 HG3 -0.10 0.26 0.10 -0.04 2.56 2.78 2ddyA4 MET 41 HE3 -0.87 -0.00 -0.04 -0.04 2.10 1.15 2ddyA4 TRP 42 H 0.28 0.25 -0.31 -0.55 7.97 7.64 2ddyA4 TRP 42 HA 0.03 0.03 0.58 -0.75 4.62 4.50 2ddyA4 TRP 42 HB2 0.02 0.05 0.16 -0.04 3.23 3.42 2ddyA4 TRP 42 HB3 0.08 0.04 -0.00 -0.04 3.23 3.30 2ddyA4 TRP 42 HD1 0.01 0.06 -0.02 -0.04 7.22 7.23 2ddyA4 TRP 42 HE1 -0.04 -0.03 -0.07 -0.04 10.20 10.02 2ddyA4 TRP 42 HE3 0.05 0.02 0.00 -0.04 7.59 7.62 2ddyA4 TRP 42 HZ2 -0.17 -0.05 -0.02 -0.04 7.44 7.16 2ddyA4 TRP 42 HZ3 0.01 0.09 -0.04 -0.04 7.13 7.15 2ddyA4 TRP 42 HH2 -0.10 0.09 0.01 -0.04 7.19 7.14 2ddyA4 GLY 43 H 0.24 0.70 0.02 -0.55 8.43 8.85 2ddyA4 GLY 43 HA2 0.13 0.15 0.62 -0.51 4.01 4.40 2ddyA4 GLY 43 HA3 0.17 0.06 0.39 -0.51 4.01 4.12 2ddyA4 LYS 44 H 0.04 0.23 -0.66 -0.55 8.42 7.47 2ddyA4 LYS 44 HA -0.01 0.05 0.53 -0.75 4.32 4.13 2ddyA4 LYS 44 HB2 -0.01 0.11 0.18 -0.04 1.87 2.11 2ddyA4 LYS 44 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 2ddyA4 LYS 44 HG2 -0.02 -0.09 0.03 -0.04 1.46 1.34 2ddyA4 LYS 44 HG3 -0.02 -0.02 0.10 -0.04 1.46 1.48 2ddyA4 LYS 44 HD2 -0.01 0.14 -0.02 -0.04 1.69 1.76 2ddyA4 LYS 44 HD3 -0.01 -0.09 -0.03 -0.04 1.68 1.51 2ddyA4 LYS 44 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 2ddyA4 LYS 44 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2ddyA4 GLU 45 H -0.04 0.30 -0.31 -0.55 8.60 8.00 2ddyA4 GLU 45 HA -0.07 0.12 0.79 -0.75 4.29 4.38 2ddyA4 GLU 45 HB2 -0.08 0.08 0.09 -0.04 2.09 2.13 2ddyA4 GLU 45 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.89 2ddyA4 GLU 45 HG2 -0.06 -0.06 -0.02 -0.04 2.34 2.16 2ddyA4 GLU 45 HG3 -0.07 0.01 -0.25 -0.04 2.34 1.99 2ddyA4 ILE 46 H -0.05 0.22 0.11 -0.55 8.25 7.97 2ddyA4 ILE 46 HA -0.43 0.22 0.94 -0.75 4.18 4.16 2ddyA4 ILE 46 HB -0.08 0.02 -0.03 -0.04 1.89 1.76 2ddyA4 ILE 46 HG12 0.13 0.14 0.07 -0.04 1.49 1.80 2ddyA4 ILE 46 HG13 0.12 -0.08 0.04 -0.04 1.21 1.25 2ddyA4 ILE 46 HG23 -0.33 -0.00 -0.08 -0.04 0.93 0.48 2ddyA4 ILE 46 HD13 0.27 -0.00 -0.04 -0.04 0.88 1.07 2ddyA4 PRO 47 HA -0.08 0.17 0.43 -0.51 4.44 4.45 2ddyA4 PRO 47 HB2 0.08 -0.03 0.18 -0.04 2.28 2.46 2ddyA4 PRO 47 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2ddyA4 PRO 47 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 2ddyA4 PRO 47 HG3 -0.04 0.00 0.06 -0.04 2.03 2.00 2ddyA4 PRO 47 HD2 -0.23 0.08 0.14 -0.04 3.68 3.63 2ddyA4 PRO 47 HD3 -0.23 0.23 0.17 -0.04 3.65 3.78 2ddyA4 LEU 48 H -0.09 0.68 -0.18 -0.55 8.37 8.23 2ddyA4 LEU 48 HA -0.02 0.15 0.78 -0.75 4.35 4.51 2ddyA4 LEU 48 HB2 -0.01 -0.05 -0.03 -0.04 1.64 1.52 2ddyA4 LEU 48 HB3 -0.12 -0.04 0.00 -0.04 1.64 1.44 2ddyA4 LEU 48 HG -0.05 0.05 0.13 -0.04 1.64 1.73 2ddyA4 LEU 48 HD13 0.15 -0.00 0.00 -0.04 0.93 1.04 2ddyA4 LEU 48 HD23 -0.37 -0.00 -0.09 -0.04 0.89 0.39 2ddyA4 HIS 49 H -0.25 0.67 0.40 -0.55 8.41 8.69 2ddyA4 HIS 49 HA -0.29 0.13 0.88 -0.75 4.63 4.59 2ddyA4 HIS 49 HB2 -0.12 0.01 0.06 -0.04 3.26 3.17 2ddyA4 HIS 49 HB3 -0.05 -0.05 0.10 -0.04 3.20 3.16 2ddyA4 HIS 49 HD2 0.02 -0.06 -0.01 -0.04 6.97 6.88 2ddyA4 HIS 49 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.64 2ddyA4 PHE 50 H 0.24 0.21 0.24 -0.55 8.34 8.48 2ddyA4 PHE 50 HA 0.05 0.21 1.12 -0.75 4.62 5.24 2ddyA4 PHE 50 HB2 0.12 -0.05 -0.05 -0.04 3.15 3.13 2ddyA4 PHE 50 HB3 0.13 0.04 0.08 -0.04 3.06 3.27 2ddyA4 PHE 50 HD2 0.00 -0.03 -0.08 -0.04 7.28 7.13 2ddyA4 PHE 50 HE2 -0.01 0.06 -0.10 -0.04 7.38 7.29 2ddyA4 PHE 50 HZ 0.05 0.03 -0.10 -0.04 7.32 7.27 2ddyA4 ARG 51 H 0.21 0.60 0.43 -0.55 8.46 9.15 2ddyA4 ARG 51 HA 0.10 0.16 0.76 -0.75 4.34 4.60 2ddyA4 ARG 51 HB2 0.03 -0.01 -0.27 -0.04 1.90 1.60 2ddyA4 ARG 51 HB3 -0.02 -0.01 -0.07 -0.04 1.80 1.67 2ddyA4 ARG 51 HG2 -0.01 -0.03 0.14 -0.04 1.67 1.73 2ddyA4 ARG 51 HG3 0.04 0.10 0.12 -0.04 1.67 1.89 2ddyA4 ARG 51 HD2 0.01 0.02 -0.09 -0.04 3.22 3.11 2ddyA4 ARG 51 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.09 2ddyA4 LYS 52 H -0.09 0.31 0.26 -0.55 8.42 8.35 2ddyA4 LYS 52 HA -0.51 0.22 1.06 -0.75 4.32 4.33 2ddyA4 LYS 52 HB2 -0.26 -0.04 -0.01 -0.04 1.87 1.51 2ddyA4 LYS 52 HB3 -0.18 0.03 0.01 -0.04 1.79 1.61 2ddyA4 LYS 52 HG2 -0.40 0.02 0.26 -0.04 1.46 1.29 2ddyA4 LYS 52 HG3 -1.16 -0.01 0.08 -0.04 1.46 0.33 2ddyA4 LYS 52 HD2 -0.11 0.07 0.04 -0.04 1.69 1.64 2ddyA4 LYS 52 HD3 -0.09 -0.04 0.04 -0.04 1.68 1.55 2ddyA4 LYS 52 HE2 0.09 -0.05 -0.01 -0.04 2.99 2.98 2ddyA4 LYS 52 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2ddyA4 VAL 53 H -0.20 0.32 0.24 -0.55 8.24 8.05 2ddyA4 VAL 53 HA -0.06 0.16 0.80 -0.75 4.13 4.27 2ddyA4 VAL 53 HB 0.05 -0.17 0.13 -0.04 2.12 2.09 2ddyA4 VAL 53 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 2ddyA4 VAL 53 HG23 -0.04 0.06 -0.18 -0.04 0.95 0.74 2ddyA4 VAL 54 H -0.08 0.03 0.20 -0.55 8.24 7.84 2ddyA4 VAL 54 HA -0.09 0.23 0.83 -0.75 4.13 4.35 2ddyA4 VAL 54 HB -0.25 0.06 0.03 -0.04 2.12 1.92 2ddyA4 VAL 54 HG13 -0.14 0.02 -0.17 -0.04 0.97 0.64 2ddyA4 VAL 54 HG23 -0.52 0.01 0.01 -0.04 0.95 0.41 2ddyA4 TRP 55 H -0.09 0.01 0.16 -0.55 7.97 7.50 2ddyA4 TRP 55 HA -0.01 0.13 0.40 -0.75 4.62 4.39 2ddyA4 TRP 55 HB2 -0.02 -0.08 0.17 -0.04 3.23 3.27 2ddyA4 TRP 55 HB3 -0.01 0.09 -0.04 -0.04 3.23 3.23 2ddyA4 TRP 55 HD1 -0.02 -0.00 0.06 -0.04 7.22 7.22 2ddyA4 TRP 55 HE1 -0.01 0.02 0.01 -0.04 10.20 10.18 2ddyA4 TRP 55 HE3 -0.00 0.04 0.03 -0.04 7.59 7.62 2ddyA4 TRP 55 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.40 2ddyA4 TRP 55 HZ3 -0.00 0.01 0.00 -0.04 7.13 7.10 2ddyA4 TRP 55 HH2 -0.00 0.01 -0.00 -0.04 7.19 7.15 2ddyA4 GLY 56 H 0.20 -0.04 -0.03 -0.55 8.43 8.00 2ddyA4 GLY 56 HA2 0.09 0.03 0.14 -0.51 4.01 3.77 2ddyA4 GLY 56 HA3 0.12 0.21 0.75 -0.51 4.01 4.58 2ddyA4 THR 57 H 0.11 0.09 0.15 -0.55 8.28 8.08 2ddyA4 THR 57 HA 0.05 0.13 0.29 -0.75 4.39 4.10 2ddyA4 THR 57 HB 0.03 0.21 0.02 -0.04 4.32 4.54 2ddyA4 THR 57 HG23 0.01 -0.03 -0.15 -0.04 1.22 1.01 2ddyA4 ALA 58 H 0.03 0.39 0.11 -0.55 8.40 8.39 2ddyA4 ALA 58 HA -0.01 0.08 0.32 -0.75 4.34 3.97 2ddyA4 ALA 58 HB3 -0.02 0.02 -0.43 -0.04 1.41 0.95 2ddyA4 ASP 59 H -0.13 0.14 0.13 -0.55 8.40 8.00 2ddyA4 ASP 59 HA -0.08 0.17 0.56 -0.75 4.63 4.53 2ddyA4 ASP 59 HB2 -0.78 0.05 0.10 -0.04 2.71 2.04 2ddyA4 ASP 59 HB3 -1.25 0.07 0.12 -0.04 2.70 1.60 2ddyA4 ILE 60 H -0.07 0.43 0.02 -0.55 8.25 8.08 2ddyA4 ILE 60 HA 0.10 0.30 0.54 -0.75 4.18 4.37 2ddyA4 ILE 60 HB 0.12 -0.16 0.11 -0.04 1.89 1.92 2ddyA4 ILE 60 HG12 -0.19 -0.03 -0.17 -0.04 1.49 1.06 2ddyA4 ILE 60 HG13 0.06 -0.04 -0.24 -0.04 1.21 0.95 2ddyA4 ILE 60 HG23 0.05 0.01 -0.11 -0.04 0.93 0.84 2ddyA4 ILE 60 HD13 0.11 0.05 -0.21 -0.04 0.88 0.80 2ddyA4 MET 61 H 0.09 0.40 -0.15 -0.55 8.47 8.26 2ddyA4 MET 61 HA 0.06 0.14 0.80 -0.75 4.52 4.77 2ddyA4 MET 61 HB2 0.07 0.03 0.07 -0.04 2.15 2.28 2ddyA4 MET 61 HB3 0.09 0.01 0.13 -0.04 2.03 2.22 2ddyA4 MET 61 HG2 0.09 -0.02 -0.20 -0.04 2.63 2.46 2ddyA4 MET 61 HG3 0.07 0.02 0.01 -0.04 2.56 2.62 2ddyA4 MET 61 HE3 0.09 -0.01 -0.06 -0.04 2.10 2.08 2ddyA4 ILE 62 H 0.04 0.63 0.32 -0.55 8.25 8.69 2ddyA4 ILE 62 HA 0.04 0.31 1.00 -0.75 4.18 4.78 2ddyA4 ILE 62 HB -0.03 -0.11 0.09 -0.04 1.89 1.80 2ddyA4 ILE 62 HG12 -0.03 -0.01 -0.12 -0.04 1.49 1.29 2ddyA4 ILE 62 HG13 0.03 0.06 -0.44 -0.04 1.21 0.81 2ddyA4 ILE 62 HG23 -0.27 -0.01 -0.11 -0.04 0.93 0.50 2ddyA4 ILE 62 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.74 2ddyA4 GLY 63 H 0.05 0.62 0.36 -0.55 8.43 8.90 2ddyA4 GLY 63 HA2 0.09 0.06 0.80 -0.51 4.01 4.45 2ddyA4 GLY 63 HA3 0.20 0.07 0.31 -0.51 4.01 4.08 2ddyA4 PHE 64 H 0.26 0.17 0.13 -0.55 8.34 8.34 2ddyA4 PHE 64 HA -0.04 0.22 1.03 -0.75 4.62 5.08 2ddyA4 PHE 64 HB2 0.00 0.09 -0.09 -0.04 3.15 3.11 2ddyA4 PHE 64 HB3 0.03 -0.03 -0.02 -0.04 3.06 3.00 2ddyA4 PHE 64 HD2 -0.16 0.00 -0.49 -0.04 7.28 6.59 2ddyA4 PHE 64 HE2 -0.67 0.07 -0.15 -0.04 7.38 6.59 2ddyA4 PHE 64 HZ -0.36 -0.01 -0.15 -0.04 7.32 6.77 2ddyA4 ALA 65 H 0.05 0.52 0.46 -0.55 8.40 8.88 2ddyA4 ALA 65 HA 0.02 0.15 0.70 -0.75 4.34 4.46 2ddyA4 ALA 65 HB3 -0.39 0.02 -0.05 -0.04 1.41 0.95 2ddyA4 ARG 66 H 0.07 0.24 0.09 -0.55 8.46 8.30 2ddyA4 ARG 66 HA 0.07 -0.02 0.82 -0.75 4.34 4.45 2ddyA4 ARG 66 HB2 0.09 0.08 0.02 -0.04 1.90 2.05 2ddyA4 ARG 66 HB3 0.08 -0.00 0.09 -0.04 1.80 1.93 2ddyA4 ARG 66 HG2 0.08 -0.05 -0.19 -0.04 1.67 1.47 2ddyA4 ARG 66 HG3 0.07 0.06 -0.12 -0.04 1.67 1.64 2ddyA4 ARG 66 HD2 0.06 -0.05 0.07 -0.04 3.22 3.25 2ddyA4 ARG 66 HD3 0.06 0.04 -0.08 -0.04 3.22 3.20 2ddyA4 GLY 67 H 0.10 0.14 0.08 -0.55 8.43 8.19 2ddyA4 GLY 67 HA2 0.20 -0.11 0.00 -0.51 4.01 3.60 2ddyA4 GLY 67 HA3 0.11 0.08 0.17 -0.51 4.01 3.86 2ddyA4 ALA 68 H 0.24 0.58 0.12 -0.55 8.40 8.80 2ddyA4 ALA 68 HA 0.26 -0.26 0.52 -0.75 4.34 4.11 2ddyA4 ALA 68 HB3 0.11 0.05 0.08 -0.04 1.41 1.61 2ddyA4 HIS 69 H 0.08 0.22 0.17 -0.55 8.41 8.33 2ddyA4 HIS 69 HA 0.09 0.14 0.62 -0.75 4.63 4.73 2ddyA4 HIS 69 HB2 0.13 0.02 0.00 -0.04 3.26 3.38 2ddyA4 HIS 69 HB3 0.14 0.09 -0.13 -0.04 3.20 3.26 2ddyA4 HIS 69 HD2 0.19 -0.15 -0.03 -0.04 6.97 6.93 2ddyA4 HIS 69 HE1 0.25 0.02 -0.12 -0.04 7.75 7.85 2ddyA4 GLY 70 H 0.14 0.22 0.05 -0.55 8.43 8.29 2ddyA4 GLY 70 HA2 -0.01 0.10 0.41 -0.51 4.01 4.01 2ddyA4 GLY 70 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 2ddyA4 ASP 71 H -0.10 0.17 -0.18 -0.55 8.40 7.74 2ddyA4 ASP 71 HA 0.04 0.22 0.81 -0.75 4.63 4.96 2ddyA4 ASP 71 HB2 0.14 0.06 -0.04 -0.04 2.71 2.82 2ddyA4 ASP 71 HB3 0.44 -0.04 -0.15 -0.04 2.70 2.91 2ddyA4 SER 72 H -0.18 0.03 -0.02 -0.55 8.46 7.73 2ddyA4 SER 72 HA -0.32 0.08 0.46 -0.75 4.49 3.96 2ddyA4 SER 72 HB2 -0.20 -0.04 -0.47 -0.04 3.95 3.20 2ddyA4 SER 72 HB3 -0.81 0.01 -0.16 -0.04 3.93 2.93 2ddyA4 TYR 73 H -0.26 0.02 0.01 -0.55 8.29 7.51 2ddyA4 TYR 73 HA -0.14 0.23 0.86 -0.75 4.56 4.76 2ddyA4 TYR 73 HB2 -0.42 -0.04 0.01 -0.04 3.06 2.57 2ddyA4 TYR 73 HB3 -0.20 0.04 -0.10 -0.04 2.98 2.68 2ddyA4 TYR 73 HD2 -0.15 -0.01 -0.11 -0.04 7.15 6.84 2ddyA4 TYR 73 HE2 -0.12 0.00 -0.08 -0.04 6.85 6.60 2ddyA4 PRO 74 HA -0.07 -0.01 0.59 -0.51 4.44 4.45 2ddyA4 PRO 74 HB2 0.08 0.11 0.11 -0.04 2.28 2.54 2ddyA4 PRO 74 HB3 0.02 -0.06 0.19 -0.04 2.02 2.12 2ddyA4 PRO 74 HG2 0.03 0.05 0.12 -0.04 2.03 2.19 2ddyA4 PRO 74 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2ddyA4 PRO 74 HD2 0.00 0.14 0.20 -0.04 3.68 3.99 2ddyA4 PRO 74 HD3 -0.11 0.13 0.07 -0.04 3.65 3.70 2ddyA4 PHE 75 H 0.41 0.05 0.33 -0.55 8.34 8.58 2ddyA4 PHE 75 HA 0.21 0.12 0.59 -0.75 4.62 4.79 2ddyA4 PHE 75 HB2 0.20 0.11 -0.07 -0.04 3.15 3.36 2ddyA4 PHE 75 HB3 0.12 -0.10 -0.05 -0.04 3.06 2.98 2ddyA4 PHE 75 HD2 -0.10 0.01 -0.16 -0.04 7.28 6.99 2ddyA4 PHE 75 HE2 -0.23 0.01 -0.46 -0.04 7.38 6.66 2ddyA4 PHE 75 HZ -0.66 0.08 -0.41 -0.04 7.32 6.29 2ddyA4 ASP 76 H 0.32 0.25 0.14 -0.55 8.40 8.56 2ddyA4 ASP 76 HA 0.13 0.13 0.46 -0.75 4.63 4.60 2ddyA4 ASP 76 HB2 0.08 -0.01 -0.10 -0.04 2.71 2.64 2ddyA4 ASP 76 HB3 0.12 -0.00 0.02 -0.04 2.70 2.80 2ddyA4 GLY 77 H 0.11 0.04 -0.01 -0.55 8.43 8.03 2ddyA4 GLY 77 HA2 0.02 -0.08 0.28 -0.51 4.01 3.72 2ddyA4 GLY 77 HA3 0.04 0.25 0.83 -0.51 4.01 4.61 2ddyA4 PRO 78 HA -0.09 0.03 0.33 -0.51 4.44 4.20 2ddyA4 PRO 78 HB2 -0.05 0.03 0.17 -0.04 2.28 2.39 2ddyA4 PRO 78 HB3 -0.06 0.05 0.03 -0.04 2.02 2.00 2ddyA4 PRO 78 HG2 -0.01 0.05 0.10 -0.04 2.03 2.12 2ddyA4 PRO 78 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2ddyA4 PRO 78 HD2 0.01 0.18 0.12 -0.04 3.68 3.94 2ddyA4 PRO 78 HD3 -0.00 0.05 0.17 -0.04 3.65 3.82 2ddyA4 GLY 79 H -0.06 0.31 0.27 -0.55 8.43 8.41 2ddyA4 GLY 79 HA2 -0.03 0.03 0.30 -0.51 4.01 3.81 2ddyA4 GLY 79 HA3 -0.01 0.03 0.30 -0.51 4.01 3.83 2ddyA4 ASN 80 H 0.01 0.09 0.07 -0.55 8.53 8.15 2ddyA4 ASN 80 HA 0.02 0.01 0.33 -0.75 4.76 4.37 2ddyA4 ASN 80 HB2 0.06 0.10 -0.05 -0.04 2.88 2.95 2ddyA4 ASN 80 HB3 0.05 -0.05 0.12 -0.04 2.79 2.87 2ddyA4 ASN 80 HD21 0.05 0.01 -0.03 -0.04 7.03 7.01 2ddyA4 ASN 80 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 2ddyA4 THR 81 H 0.07 0.04 0.15 -0.55 8.28 7.99 2ddyA4 THR 81 HA 0.06 0.00 0.64 -0.75 4.39 4.33 2ddyA4 THR 81 HB 0.29 -0.06 0.14 -0.04 4.32 4.65 2ddyA4 THR 81 HG23 0.21 0.02 -0.05 -0.04 1.22 1.36 2ddyA4 LEU 82 H 0.01 0.10 0.30 -0.55 8.37 8.23 2ddyA4 LEU 82 HA -0.14 0.17 0.69 -0.75 4.35 4.32 2ddyA4 LEU 82 HB2 0.04 -0.02 0.14 -0.04 1.64 1.76 2ddyA4 LEU 82 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 2ddyA4 LEU 82 HG -0.08 0.11 -0.09 -0.04 1.64 1.54 2ddyA4 LEU 82 HD13 0.04 -0.01 0.08 -0.04 0.93 1.00 2ddyA4 LEU 82 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 2ddyA4 ALA 83 H -0.02 0.19 0.22 -0.55 8.40 8.24 2ddyA4 ALA 83 HA -0.20 0.10 0.68 -0.75 4.34 4.17 2ddyA4 ALA 83 HB3 -0.75 0.02 -0.00 -0.04 1.41 0.64 2ddyA4 HIS 84 H -0.38 0.84 0.42 -0.55 8.41 8.74 2ddyA4 HIS 84 HA -0.15 0.13 0.72 -0.75 4.63 4.58 2ddyA4 HIS 84 HB2 -0.17 0.05 0.06 -0.04 3.26 3.16 2ddyA4 HIS 84 HB3 -0.03 0.00 -0.11 -0.04 3.20 3.02 2ddyA4 HIS 84 HD2 -0.29 0.03 -0.33 -0.04 6.97 6.33 2ddyA4 HIS 84 HE1 -0.43 0.23 -0.06 -0.04 7.75 7.44 2ddyA4 ALA 85 H -0.17 0.33 0.24 -0.55 8.40 8.25 2ddyA4 ALA 85 HA -0.79 0.21 0.83 -0.75 4.34 3.83 2ddyA4 ALA 85 HB3 -0.17 0.02 -0.08 -0.04 1.41 1.14 2ddyA4 PHE 86 H -0.31 0.57 0.08 -0.55 8.34 8.13 2ddyA4 PHE 86 HA -0.09 0.12 0.83 -0.75 4.62 4.72 2ddyA4 PHE 86 HB2 -0.04 0.03 -0.03 -0.04 3.15 3.07 2ddyA4 PHE 86 HB3 -0.11 -0.06 -0.00 -0.04 3.06 2.85 2ddyA4 PHE 86 HD2 -0.06 0.13 -0.13 -0.04 7.28 7.18 2ddyA4 PHE 86 HE2 -0.13 -0.04 -0.20 -0.04 7.38 6.97 2ddyA4 PHE 86 HZ -0.00 -0.07 -0.20 -0.04 7.32 7.00 2ddyA4 ALA 87 H -0.01 0.05 0.14 -0.55 8.40 8.03 2ddyA4 ALA 87 HA -0.07 0.21 0.44 -0.75 4.34 4.16 2ddyA4 ALA 87 HB3 -0.09 0.01 0.08 -0.04 1.41 1.38 2ddyA4 PRO 88 HA -0.68 0.04 0.31 -0.51 4.44 3.60 2ddyA4 PRO 88 HB2 -1.59 -0.05 -0.04 -0.04 2.28 0.57 2ddyA4 PRO 88 HB3 -2.50 0.19 0.09 -0.04 2.02 -0.24 2ddyA4 PRO 88 HG2 -0.51 0.18 0.03 -0.04 2.03 1.69 2ddyA4 PRO 88 HG3 -0.68 0.19 -0.21 -0.04 2.03 1.29 2ddyA4 PRO 88 HD2 -0.23 0.04 0.16 -0.04 3.68 3.61 2ddyA4 PRO 88 HD3 -0.26 0.32 0.20 -0.04 3.65 3.87 2ddyA4 GLY 89 H -0.41 0.19 -0.02 -0.55 8.43 7.65 2ddyA4 GLY 89 HA2 -0.09 0.08 0.37 -0.51 4.01 3.87 2ddyA4 GLY 89 HA3 -0.07 0.03 0.44 -0.51 4.01 3.90 2ddyA4 THR 90 H 0.03 0.23 0.07 -0.55 8.28 8.06 2ddyA4 THR 90 HA 0.16 0.10 0.64 -0.75 4.39 4.55 2ddyA4 THR 90 HB 0.07 0.14 -0.21 -0.04 4.32 4.27 2ddyA4 THR 90 HG23 0.01 -0.01 0.01 -0.04 1.22 1.20 2ddyA4 GLY 91 H 0.10 0.12 0.13 -0.55 8.43 8.23 2ddyA4 GLY 91 HA2 0.04 0.03 0.33 -0.51 4.01 3.90 2ddyA4 GLY 91 HA3 0.02 0.06 0.62 -0.51 4.01 4.20 2ddyA4 LEU 92 H -0.01 0.13 0.22 -0.55 8.37 8.17 2ddyA4 LEU 92 HA 0.05 0.04 0.35 -0.75 4.35 4.04 2ddyA4 LEU 92 HB2 -0.11 -0.02 0.14 -0.04 1.64 1.61 2ddyA4 LEU 92 HB3 -0.16 -0.01 0.04 -0.04 1.64 1.47 2ddyA4 LEU 92 HG -0.21 0.02 0.01 -0.04 1.64 1.41 2ddyA4 LEU 92 HD13 -0.13 -0.00 -0.01 -0.04 0.93 0.75 2ddyA4 LEU 92 HD23 -0.83 -0.00 -0.09 -0.04 0.89 -0.07 2ddyA4 GLY 93 H 0.03 -0.04 -0.38 -0.55 8.43 7.50 2ddyA4 GLY 93 HA2 0.09 0.06 0.28 -0.51 4.01 3.93 2ddyA4 GLY 93 HA3 0.06 -0.09 0.11 -0.51 4.01 3.58 2ddyA4 GLY 94 H 0.11 0.40 -0.50 -0.55 8.43 7.89 2ddyA4 GLY 94 HA2 0.22 0.10 0.36 -0.51 4.01 4.17 2ddyA4 GLY 94 HA3 0.67 0.12 0.52 -0.51 4.01 4.80 2ddyA4 ASP 95 H 0.33 0.28 -0.26 -0.55 8.40 8.20 2ddyA4 ASP 95 HA 0.11 -0.08 0.37 -0.75 4.63 4.28 2ddyA4 ASP 95 HB2 0.41 0.04 0.14 -0.04 2.71 3.26 2ddyA4 ASP 95 HB3 0.15 -0.04 0.12 -0.04 2.70 2.90 2ddyA4 ALA 96 H 0.02 0.66 0.42 -0.55 8.40 8.95 2ddyA4 ALA 96 HA -0.35 0.18 1.12 -0.75 4.34 4.55 2ddyA4 ALA 96 HB3 -0.03 -0.00 -0.03 -0.04 1.41 1.30 2ddyA4 HIS 97 H -0.29 0.75 0.45 -0.55 8.41 8.78 2ddyA4 HIS 97 HA -0.04 0.30 1.03 -0.75 4.63 5.17 2ddyA4 HIS 97 HB2 0.04 0.02 -0.13 -0.04 3.26 3.15 2ddyA4 HIS 97 HB3 -0.28 -0.04 -0.12 -0.04 3.20 2.72 2ddyA4 HIS 97 HD2 0.06 0.08 -0.00 -0.04 6.97 7.07 2ddyA4 HIS 97 HE1 0.34 -0.04 -0.16 -0.04 7.75 7.84 2ddyA4 PHE 98 H -0.12 0.55 0.44 -0.55 8.34 8.66 2ddyA4 PHE 98 HA -0.20 0.16 1.00 -0.75 4.62 4.82 2ddyA4 PHE 98 HB2 -1.31 0.02 0.03 -0.04 3.15 1.85 2ddyA4 PHE 98 HB3 -0.51 0.01 -0.09 -0.04 3.06 2.43 2ddyA4 PHE 98 HD2 -1.11 0.10 -0.17 -0.04 7.28 6.06 2ddyA4 PHE 98 HE2 -0.54 -0.03 -0.24 -0.04 7.38 6.52 2ddyA4 PHE 98 HZ -0.38 0.01 -0.15 -0.04 7.32 6.76 2ddyA4 ASP 99 H 0.08 0.56 0.28 -0.55 8.40 8.78 2ddyA4 ASP 99 HA -0.21 0.17 0.83 -0.75 4.63 4.66 2ddyA4 ASP 99 HB2 -1.62 0.06 0.04 -0.04 2.71 1.16 2ddyA4 ASP 99 HB3 -0.33 0.07 0.31 -0.04 2.70 2.71 2ddyA4 GLU 100 H 0.21 0.79 0.36 -0.55 8.60 9.42 2ddyA4 GLU 100 HA 0.64 0.02 0.42 -0.75 4.29 4.62 2ddyA4 GLU 100 HB2 0.26 -0.02 0.04 -0.04 2.09 2.32 2ddyA4 GLU 100 HB3 0.16 0.02 -0.06 -0.04 1.99 2.07 2ddyA4 GLU 100 HG2 0.15 -0.05 0.06 -0.04 2.34 2.45 2ddyA4 GLU 100 HG3 0.06 0.00 0.09 -0.04 2.34 2.45 2ddyA4 ASP 101 H 0.10 0.09 -0.21 -0.55 8.40 7.83 2ddyA4 ASP 101 HA 0.04 0.08 0.49 -0.75 4.63 4.48 2ddyA4 ASP 101 HB2 0.04 -0.13 0.15 -0.04 2.71 2.73 2ddyA4 ASP 101 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.64 2ddyA4 GLU 102 H -0.05 0.48 -0.41 -0.55 8.60 8.08 2ddyA4 GLU 102 HA -0.23 0.01 0.43 -0.75 4.29 3.74 2ddyA4 GLU 102 HB2 -0.63 0.17 0.16 -0.04 2.09 1.75 2ddyA4 GLU 102 HB3 -0.62 -0.04 0.04 -0.04 1.99 1.34 2ddyA4 GLU 102 HG2 -0.17 -0.13 -0.21 -0.04 2.34 1.79 2ddyA4 GLU 102 HG3 -0.23 0.04 0.13 -0.04 2.34 2.24 2ddyA4 ARG 103 H -0.31 0.08 0.21 -0.55 8.46 7.88 2ddyA4 ARG 103 HA -0.13 0.08 0.52 -0.75 4.34 4.05 2ddyA4 ARG 103 HB2 -0.14 -0.06 0.20 -0.04 1.90 1.86 2ddyA4 ARG 103 HB3 -0.07 -0.01 -0.05 -0.04 1.80 1.63 2ddyA4 ARG 103 HG2 -0.04 0.01 0.09 -0.04 1.67 1.68 2ddyA4 ARG 103 HG3 -0.08 0.04 0.14 -0.04 1.67 1.72 2ddyA4 ARG 103 HD2 -0.05 -0.01 0.08 -0.04 3.22 3.21 2ddyA4 ARG 103 HD3 -0.04 0.11 0.12 -0.04 3.22 3.37 2ddyA4 TRP 104 H 0.11 0.19 0.27 -0.55 7.97 7.99 2ddyA4 TRP 104 HA 0.16 0.31 0.87 -0.75 4.62 5.20 2ddyA4 TRP 104 HB2 0.13 -0.12 0.13 -0.04 3.23 3.33 2ddyA4 TRP 104 HB3 0.36 -0.05 0.00 -0.04 3.23 3.50 2ddyA4 TRP 104 HD1 0.11 -0.03 0.07 -0.04 7.22 7.33 2ddyA4 TRP 104 HE1 0.16 0.28 -0.23 -0.04 10.20 10.37 2ddyA4 TRP 104 HE3 0.19 0.01 -0.10 -0.04 7.59 7.65 2ddyA4 TRP 104 HZ2 0.00 -0.03 0.07 -0.04 7.44 7.45 2ddyA4 TRP 104 HZ3 0.04 -0.02 -0.17 -0.04 7.13 6.94 2ddyA4 TRP 104 HH2 -0.03 -0.03 -0.18 -0.04 7.19 6.91 2ddyA4 THR 105 H 0.40 0.69 0.26 -0.55 8.28 9.08 2ddyA4 THR 105 HA 0.15 0.16 0.66 -0.75 4.39 4.59 2ddyA4 THR 105 HB 0.10 0.09 -0.26 -0.04 4.32 4.21 2ddyA4 THR 105 HG23 0.15 0.02 -0.39 -0.04 1.22 0.96 2ddyA4 ASP 106 H 0.08 0.25 0.05 -0.55 8.40 8.22 2ddyA4 ASP 106 HA 0.10 0.04 0.36 -0.75 4.63 4.38 2ddyA4 ASP 106 HB2 0.04 0.01 0.00 -0.04 2.71 2.72 2ddyA4 ASP 106 HB3 0.03 0.09 -0.04 -0.04 2.70 2.74 2ddyA4 GLY 107 H 0.11 0.00 -0.30 -0.55 8.43 7.70 2ddyA4 GLY 107 HA2 0.15 0.01 0.30 -0.51 4.01 3.96 2ddyA4 GLY 107 HA3 0.12 0.18 0.46 -0.51 4.01 4.26 2ddyA4 SER 108 H 0.09 0.26 0.11 -0.55 8.46 8.37 2ddyA4 SER 108 HA 0.04 0.20 0.42 -0.75 4.49 4.41 2ddyA4 SER 108 HB2 0.04 0.06 -0.25 -0.04 3.95 3.76 2ddyA4 SER 108 HB3 0.04 -0.01 -0.13 -0.04 3.93 3.79 2ddyA4 SER 109 H 0.02 0.21 0.06 -0.55 8.46 8.21 2ddyA4 SER 109 HA 0.01 0.10 0.50 -0.75 4.49 4.34 2ddyA4 SER 109 HB2 0.01 0.00 0.20 -0.04 3.95 4.11 2ddyA4 SER 109 HB3 -0.00 0.07 0.13 -0.04 3.93 4.09 2ddyA4 LEU 110 H 0.03 0.40 0.23 -0.55 8.37 8.48 2ddyA4 LEU 110 HA 0.01 0.18 0.71 -0.75 4.35 4.50 2ddyA4 LEU 110 HB2 0.04 -0.12 -0.23 -0.04 1.64 1.29 2ddyA4 LEU 110 HB3 0.03 0.01 -0.19 -0.04 1.64 1.46 2ddyA4 LEU 110 HG 0.01 0.06 0.07 -0.04 1.64 1.74 2ddyA4 LEU 110 HD13 0.01 0.02 -0.16 -0.04 0.93 0.76 2ddyA4 LEU 110 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2ddyA4 GLY 111 H 0.04 0.19 0.16 -0.55 8.43 8.27 2ddyA4 GLY 111 HA2 -0.03 0.17 0.51 -0.51 4.01 4.15 2ddyA4 GLY 111 HA3 -0.01 -0.02 -0.01 -0.51 4.01 3.46 2ddyA4 ILE 112 H -0.09 0.65 0.09 -0.55 8.25 8.36 2ddyA4 ILE 112 HA 0.24 0.10 0.72 -0.75 4.18 4.49 2ddyA4 ILE 112 HB -0.46 0.22 0.17 -0.04 1.89 1.77 2ddyA4 ILE 112 HG12 0.13 0.03 -0.01 -0.04 1.49 1.60 2ddyA4 ILE 112 HG13 0.08 -0.01 -0.09 -0.04 1.21 1.15 2ddyA4 ILE 112 HG23 0.12 -0.01 -0.20 -0.04 0.93 0.80 2ddyA4 ILE 112 HD13 -0.28 0.00 0.02 -0.04 0.88 0.58 2ddyA4 ASN 113 H 0.31 0.22 0.16 -0.55 8.53 8.67 2ddyA4 ASN 113 HA 0.28 0.12 0.43 -0.75 4.76 4.84 2ddyA4 ASN 113 HB2 0.17 0.07 0.10 -0.04 2.88 3.18 2ddyA4 ASN 113 HB3 0.13 0.03 0.20 -0.04 2.79 3.11 2ddyA4 ASN 113 HD21 0.09 0.02 -0.20 -0.04 7.03 6.89 2ddyA4 ASN 113 HD22 0.44 0.12 0.07 -0.04 7.74 8.33 2ddyA4 PHE 114 H 0.49 0.80 0.44 -0.55 8.34 9.52 2ddyA4 PHE 114 HA 0.43 0.08 0.41 -0.75 4.62 4.79 2ddyA4 PHE 114 HB2 0.31 -0.06 0.03 -0.04 3.15 3.39 2ddyA4 PHE 114 HB3 0.15 0.05 -0.03 -0.04 3.06 3.19 2ddyA4 PHE 114 HD2 -0.13 0.02 -0.28 -0.04 7.28 6.86 2ddyA4 PHE 114 HE2 -0.23 0.03 -0.11 -0.04 7.38 7.03 2ddyA4 PHE 114 HZ -0.22 0.05 -0.09 -0.04 7.32 7.01 2ddyA4 LEU 115 H 0.42 0.16 -0.21 -0.55 8.37 8.19 2ddyA4 LEU 115 HA 0.34 0.06 0.36 -0.75 4.35 4.35 2ddyA4 LEU 115 HB2 0.28 0.14 0.18 -0.04 1.64 2.21 2ddyA4 LEU 115 HB3 0.55 0.05 0.07 -0.04 1.64 2.28 2ddyA4 LEU 115 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 2ddyA4 LEU 115 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 2ddyA4 LEU 115 HD23 -0.31 0.03 0.02 -0.04 0.89 0.59 2ddyA4 TYR 116 H 0.46 0.03 -0.31 -0.55 8.29 7.92 2ddyA4 TYR 116 HA 0.06 0.08 0.32 -0.75 4.56 4.26 2ddyA4 TYR 116 HB2 -0.03 -0.01 0.13 -0.04 3.06 3.10 2ddyA4 TYR 116 HB3 -0.12 0.07 0.09 -0.04 2.98 2.97 2ddyA4 TYR 116 HD2 -0.91 -0.01 -0.01 -0.04 7.15 6.18 2ddyA4 TYR 116 HE2 -0.23 0.02 -0.04 -0.04 6.85 6.55 2ddyA4 ALA 117 H 0.22 0.34 -0.32 -0.55 8.40 8.09 2ddyA4 ALA 117 HA 0.02 0.07 0.37 -0.75 4.34 4.04 2ddyA4 ALA 117 HB3 0.18 0.01 0.02 -0.04 1.41 1.58 2ddyA4 ALA 118 H -0.10 0.72 -0.07 -0.55 8.40 8.40 2ddyA4 ALA 118 HA 0.09 -0.00 0.29 -0.75 4.34 3.97 2ddyA4 ALA 118 HB3 -0.20 -0.00 0.05 -0.04 1.41 1.22 2ddyA4 THR 119 H 0.15 0.72 -0.08 -0.55 8.28 8.52 2ddyA4 THR 119 HA 0.00 -0.01 0.25 -0.75 4.39 3.88 2ddyA4 THR 119 HB 0.35 0.09 0.08 -0.04 4.32 4.80 2ddyA4 THR 119 HG23 0.60 -0.01 -0.10 -0.04 1.22 1.68 2ddyA4 HIS 120 H 0.07 0.53 -0.31 -0.55 8.41 8.15 2ddyA4 HIS 120 HA -0.12 -0.02 0.37 -0.75 4.63 4.11 2ddyA4 HIS 120 HB2 -0.19 0.05 0.06 -0.04 3.26 3.15 2ddyA4 HIS 120 HB3 -0.09 0.05 0.16 -0.04 3.20 3.28 2ddyA4 HIS 120 HD2 0.05 -0.01 -0.45 -0.04 6.97 6.50 2ddyA4 HIS 120 HE1 0.22 0.19 -0.34 -0.04 7.75 7.77 2ddyA4 GLU 121 H -0.01 0.47 -0.19 -0.55 8.60 8.32 2ddyA4 GLU 121 HA 0.09 0.02 0.27 -0.75 4.29 3.91 2ddyA4 GLU 121 HB2 -0.03 0.03 0.05 -0.04 2.09 2.10 2ddyA4 GLU 121 HB3 -0.17 -0.03 -0.10 -0.04 1.99 1.65 2ddyA4 GLU 121 HG2 -0.33 0.14 -0.10 -0.04 2.34 2.01 2ddyA4 GLU 121 HG3 -0.89 -0.05 -0.16 -0.04 2.34 1.20 2ddyA4 LEU 122 H -0.16 0.77 -0.05 -0.55 8.37 8.39 2ddyA4 LEU 122 HA -0.17 0.04 0.37 -0.75 4.35 3.83 2ddyA4 LEU 122 HB2 -0.27 0.10 -0.04 -0.04 1.64 1.39 2ddyA4 LEU 122 HB3 -0.37 -0.00 -0.11 -0.04 1.64 1.11 2ddyA4 LEU 122 HG -0.20 -0.05 -0.10 -0.04 1.64 1.26 2ddyA4 LEU 122 HD13 -0.09 0.01 -0.07 -0.04 0.93 0.74 2ddyA4 LEU 122 HD23 -0.06 -0.03 -0.07 -0.04 0.89 0.69 2ddyA4 GLY 123 H -0.77 0.59 -0.18 -0.55 8.43 7.52 2ddyA4 GLY 123 HA2 -2.85 -0.01 0.41 -0.51 4.01 1.06 2ddyA4 GLY 123 HA3 -1.12 0.11 0.25 -0.51 4.01 2.74 2ddyA4 HIS 124 H -0.44 0.31 -0.62 -0.55 8.41 7.10 2ddyA4 HIS 124 HA -0.18 0.03 0.42 -0.75 4.63 4.15 2ddyA4 HIS 124 HB2 -0.18 0.15 0.02 -0.04 3.26 3.22 2ddyA4 HIS 124 HB3 -0.15 -0.06 -0.08 -0.04 3.20 2.86 2ddyA4 HIS 124 HD2 -0.09 -0.05 -0.11 -0.04 6.97 6.67 2ddyA4 HIS 124 HE1 -0.61 -0.06 -0.22 -0.04 7.75 6.81 2ddyA4 SER 125 H -0.13 0.32 -0.07 -0.55 8.46 8.03 2ddyA4 SER 125 HA 0.08 0.10 0.49 -0.75 4.49 4.40 2ddyA4 SER 125 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2ddyA4 SER 125 HB3 0.02 -0.00 0.10 -0.04 3.93 4.00 2ddyA4 LEU 126 H -0.15 0.58 -0.23 -0.55 8.37 8.02 2ddyA4 LEU 126 HA 0.38 -0.04 0.49 -0.75 4.35 4.43 2ddyA4 LEU 126 HB2 -0.26 0.19 0.13 -0.04 1.64 1.65 2ddyA4 LEU 126 HB3 0.13 0.00 -0.04 -0.04 1.64 1.70 2ddyA4 LEU 126 HG 0.27 -0.03 -0.02 -0.04 1.64 1.82 2ddyA4 LEU 126 HD13 0.33 -0.02 0.01 -0.04 0.93 1.21 2ddyA4 LEU 126 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 2ddyA4 GLY 127 H -0.08 0.28 -0.15 -0.55 8.43 7.93 2ddyA4 GLY 127 HA2 -0.18 0.01 0.45 -0.51 4.01 3.78 2ddyA4 GLY 127 HA3 -0.05 -0.04 0.49 -0.51 4.01 3.90 2ddyA4 MET 128 H -0.03 0.61 0.32 -0.55 8.47 8.82 2ddyA4 MET 128 HA 0.16 -0.05 0.36 -0.75 4.52 4.24 2ddyA4 MET 128 HB2 0.05 0.18 0.01 -0.04 2.15 2.35 2ddyA4 MET 128 HB3 0.09 -0.12 0.30 -0.04 2.03 2.26 2ddyA4 MET 128 HG2 -0.00 -0.05 0.05 -0.04 2.63 2.58 2ddyA4 MET 128 HG3 0.06 0.15 0.07 -0.04 2.56 2.80 2ddyA4 MET 128 HE3 -0.06 -0.01 -0.10 -0.04 2.10 1.88 2ddyA4 GLY 129 H 0.15 0.10 0.23 -0.55 8.43 8.37 2ddyA4 GLY 129 HA2 0.14 0.06 0.24 -0.51 4.01 3.93 2ddyA4 GLY 129 HA3 0.18 0.15 0.82 -0.51 4.01 4.66 2ddyA4 HIS 130 H 0.23 0.09 0.21 -0.55 8.41 8.39 2ddyA4 HIS 130 HA 0.18 0.05 0.45 -0.75 4.63 4.55 2ddyA4 HIS 130 HB2 0.07 0.04 0.15 -0.04 3.26 3.48 2ddyA4 HIS 130 HB3 0.06 0.05 -0.00 -0.04 3.20 3.27 2ddyA4 HIS 130 HD2 -0.09 0.00 0.03 -0.04 6.97 6.86 2ddyA4 HIS 130 HE1 0.38 -0.01 -0.04 -0.04 7.75 8.04 2ddyA4 SER 131 H 0.23 0.24 0.08 -0.55 8.46 8.46 2ddyA4 SER 131 HA 0.10 0.20 0.54 -0.75 4.49 4.57 2ddyA4 SER 131 HB2 0.09 -0.00 0.07 -0.04 3.95 4.07 2ddyA4 SER 131 HB3 0.11 0.18 -0.28 -0.04 3.93 3.89 2ddyA4 SER 132 H 0.13 0.02 -0.11 -0.55 8.46 7.95 2ddyA4 SER 132 HA 0.26 0.07 0.33 -0.75 4.49 4.39 2ddyA4 SER 132 HB2 0.03 0.19 0.13 -0.04 3.95 4.26 2ddyA4 SER 132 HB3 0.07 -0.03 0.11 -0.04 3.93 4.04 2ddyA4 ASP 133 H 0.31 0.34 0.15 -0.55 8.40 8.66 2ddyA4 ASP 133 HA 0.02 0.28 0.60 -0.75 4.63 4.77 2ddyA4 ASP 133 HB2 0.06 -0.07 -0.04 -0.04 2.71 2.62 2ddyA4 ASP 133 HB3 0.02 -0.13 -0.05 -0.04 2.70 2.49 2ddyA4 PRO 134 HA -0.58 0.15 0.29 -0.51 4.44 3.80 2ddyA4 PRO 134 HB2 -0.12 0.05 0.04 -0.04 2.28 2.22 2ddyA4 PRO 134 HB3 -0.15 0.07 0.11 -0.04 2.02 2.00 2ddyA4 PRO 134 HG2 -0.06 0.04 0.06 -0.04 2.03 2.03 2ddyA4 PRO 134 HG3 -0.05 0.09 0.08 -0.04 2.03 2.10 2ddyA4 PRO 134 HD2 -0.04 0.08 0.18 -0.04 3.68 3.86 2ddyA4 PRO 134 HD3 -0.05 0.21 0.21 -0.04 3.65 3.97 2ddyA4 ASN 135 H -0.08 0.08 -0.38 -0.55 8.53 7.61 2ddyA4 ASN 135 HA -0.01 0.09 0.80 -0.75 4.76 4.88 2ddyA4 ASN 135 HB2 -0.01 0.00 0.07 -0.04 2.88 2.90 2ddyA4 ASN 135 HB3 0.01 0.04 0.17 -0.04 2.79 2.96 2ddyA4 ASN 135 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.92 2ddyA4 ASN 135 HD22 -0.03 0.05 -0.09 -0.04 7.74 7.63 2ddyA4 ALA 136 H -0.01 0.45 -0.17 -0.55 8.40 8.11 2ddyA4 ALA 136 HA 0.05 0.05 0.95 -0.75 4.34 4.63 2ddyA4 ALA 136 HB3 0.12 0.04 0.09 -0.04 1.41 1.61 2ddyA4 VAL 137 H 0.03 0.22 0.08 -0.55 8.24 8.02 2ddyA4 VAL 137 HA 0.00 0.20 0.61 -0.75 4.13 4.19 2ddyA4 VAL 137 HB -0.19 0.09 0.03 -0.04 2.12 2.01 2ddyA4 VAL 137 HG13 -0.06 -0.01 0.02 -0.04 0.97 0.87 2ddyA4 VAL 137 HG23 -0.82 0.02 -0.08 -0.04 0.95 0.04 2ddyA4 MET 138 H 0.04 -0.06 -0.09 -0.55 8.47 7.82 2ddyA4 MET 138 HA -0.29 0.19 0.40 -0.75 4.52 4.07 2ddyA4 MET 138 HB2 0.11 -0.17 -0.06 -0.04 2.15 1.99 2ddyA4 MET 138 HB3 0.23 -0.10 0.06 -0.04 2.03 2.18 2ddyA4 MET 138 HG2 -0.01 -0.19 -0.09 -0.04 2.63 2.30 2ddyA4 MET 138 HG3 0.07 0.31 -0.11 -0.04 2.56 2.78 2ddyA4 MET 138 HE3 -0.37 0.03 -0.10 -0.04 2.10 1.62 2ddyA4 TYR 139 H 0.30 0.16 -1.02 -0.55 8.29 7.17 2ddyA4 TYR 139 HA 0.10 -0.04 0.39 -0.75 4.56 4.26 2ddyA4 TYR 139 HB2 0.09 -0.17 0.16 -0.04 3.06 3.10 2ddyA4 TYR 139 HB3 0.13 0.17 0.12 -0.04 2.98 3.36 2ddyA4 TYR 139 HD2 0.08 -0.08 -0.01 -0.04 7.15 7.10 2ddyA4 TYR 139 HE2 0.04 -0.04 -0.05 -0.04 6.85 6.76 2ddyA4 PRO 140 HA -0.01 0.12 0.66 -0.51 4.44 4.70 2ddyA4 PRO 140 HB2 -0.15 -0.08 0.01 -0.04 2.28 2.02 2ddyA4 PRO 140 HB3 -0.14 0.06 0.11 -0.04 2.02 2.01 2ddyA4 PRO 140 HG2 -0.52 0.01 0.02 -0.04 2.03 1.50 2ddyA4 PRO 140 HG3 -0.31 0.04 0.08 -0.04 2.03 1.81 2ddyA4 PRO 140 HD2 -1.49 0.02 0.21 -0.04 3.68 2.38 2ddyA4 PRO 140 HD3 -0.29 0.19 0.20 -0.04 3.65 3.71 2ddyA4 THR 141 H -0.04 0.06 0.10 -0.55 8.28 7.86 2ddyA4 THR 141 HA 0.06 0.01 0.34 -0.75 4.39 4.05 2ddyA4 THR 141 HB 0.01 0.14 -0.02 -0.04 4.32 4.40 2ddyA4 THR 141 HG23 0.06 -0.01 0.05 -0.04 1.22 1.28 2ddyA4 TYR 142 H 0.11 0.10 -0.20 -0.55 8.29 7.76 2ddyA4 TYR 142 HA 0.16 -0.03 0.23 -0.75 4.56 4.17 2ddyA4 TYR 142 HB2 0.07 -0.05 -0.42 -0.04 3.06 2.61 2ddyA4 TYR 142 HB3 0.11 0.11 0.03 -0.04 2.98 3.18 2ddyA4 TYR 142 HD2 0.03 0.15 0.02 -0.04 7.15 7.30 2ddyA4 TYR 142 HE2 -0.09 -0.02 0.04 -0.04 6.85 6.73 2ddyA4 GLY 143 H 0.60 0.17 0.10 -0.55 8.43 8.76 2ddyA4 GLY 143 HA2 0.36 0.18 0.67 -0.51 4.01 4.71 2ddyA4 GLY 143 HA3 0.42 0.01 0.30 -0.51 4.01 4.24 2ddyA4 ASN 144 H 0.07 0.26 0.10 -0.55 8.53 8.41 2ddyA4 ASN 144 HA 0.05 0.06 0.44 -0.75 4.76 4.55 2ddyA4 ASN 144 HB2 -0.07 0.09 0.24 -0.04 2.88 3.11 2ddyA4 ASN 144 HB3 -0.03 0.00 0.07 -0.04 2.79 2.78 2ddyA4 ASN 144 HD21 0.02 0.05 0.02 -0.04 7.03 7.07 2ddyA4 ASN 144 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 2ddyA4 GLY 145 H 0.07 0.02 -0.17 -0.55 8.43 7.80 2ddyA4 GLY 145 HA2 0.02 -0.03 0.39 -0.51 4.01 3.88 2ddyA4 GLY 145 HA3 0.06 0.03 0.16 -0.51 4.01 3.75 2ddyA4 ASP 146 H -0.00 0.08 0.15 -0.55 8.40 8.09 2ddyA4 ASP 146 HA -0.04 0.11 0.31 -0.75 4.63 4.26 2ddyA4 ASP 146 HB2 -0.00 0.05 0.16 -0.04 2.71 2.88 2ddyA4 ASP 146 HB3 0.01 0.10 0.14 -0.04 2.70 2.92 2ddyA4 PRO 147 HA -1.08 0.19 0.31 -0.51 4.44 3.35 2ddyA4 PRO 147 HB2 -0.32 -0.11 0.04 -0.04 2.28 1.85 2ddyA4 PRO 147 HB3 -0.74 0.11 0.11 -0.04 2.02 1.47 2ddyA4 PRO 147 HG2 -0.04 -0.04 0.02 -0.04 2.03 1.93 2ddyA4 PRO 147 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 2ddyA4 PRO 147 HD2 -0.07 -0.00 0.18 -0.04 3.68 3.75 2ddyA4 PRO 147 HD3 -0.09 0.36 0.10 -0.04 3.65 3.98 2ddyA4 GLN 148 H -0.04 0.06 -0.39 -0.55 8.47 7.55 2ddyA4 GLN 148 HA 0.16 0.10 0.62 -0.75 4.36 4.48 2ddyA4 GLN 148 HB2 0.03 -0.03 0.06 -0.04 2.15 2.17 2ddyA4 GLN 148 HB3 0.07 0.07 -0.05 -0.04 2.02 2.06 2ddyA4 GLN 148 HG2 0.05 0.03 -0.03 -0.04 2.40 2.40 2ddyA4 GLN 148 HG3 0.09 0.06 0.02 -0.04 2.39 2.52 2ddyA4 GLN 148 HE21 0.03 0.04 -0.11 -0.04 6.97 6.89 2ddyA4 GLN 148 HE22 0.04 -0.05 -0.23 -0.04 7.69 7.40 2ddyA4 ASN 149 H 0.05 0.08 -0.38 -0.55 8.53 7.73 2ddyA4 ASN 149 HA 0.16 0.13 0.56 -0.75 4.76 4.86 2ddyA4 ASN 149 HB2 0.05 -0.00 0.12 -0.04 2.88 3.00 2ddyA4 ASN 149 HB3 0.07 0.04 0.05 -0.04 2.79 2.91 2ddyA4 ASN 149 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 2ddyA4 ASN 149 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 2ddyA4 PHE 150 H 0.53 0.40 -0.39 -0.55 8.34 8.32 2ddyA4 PHE 150 HA 0.26 0.07 0.12 -0.75 4.62 4.31 2ddyA4 PHE 150 HB2 0.09 -0.00 0.12 -0.04 3.15 3.31 2ddyA4 PHE 150 HB3 0.09 -0.04 -0.04 -0.04 3.06 3.03 2ddyA4 PHE 150 HD2 0.13 0.08 -0.05 -0.04 7.28 7.40 2ddyA4 PHE 150 HE2 0.17 -0.00 -0.02 -0.04 7.38 7.48 2ddyA4 PHE 150 HZ 0.24 -0.26 -0.64 -0.04 7.32 6.62 2ddyA4 LYS 151 H 0.24 0.08 -0.12 -0.55 8.42 8.07 2ddyA4 LYS 151 HA 0.08 0.04 0.31 -0.75 4.32 3.99 2ddyA4 LYS 151 HB2 0.07 0.14 -0.15 -0.04 1.87 1.90 2ddyA4 LYS 151 HB3 0.05 0.03 0.02 -0.04 1.79 1.85 2ddyA4 LYS 151 HG2 0.11 -0.11 -0.35 -0.04 1.46 1.08 2ddyA4 LYS 151 HG3 0.06 0.00 -0.10 -0.04 1.46 1.38 2ddyA4 LYS 151 HD2 0.05 0.03 0.02 -0.04 1.69 1.75 2ddyA4 LYS 151 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.64 2ddyA4 LYS 151 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 2ddyA4 LYS 151 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2ddyA4 LEU 152 H 0.08 0.04 -0.15 -0.55 8.37 7.78 2ddyA4 LEU 152 HA -0.02 -0.07 0.29 -0.75 4.35 3.79 2ddyA4 LEU 152 HB2 -0.11 0.08 0.07 -0.04 1.64 1.64 2ddyA4 LEU 152 HB3 -0.19 -0.11 -0.05 -0.04 1.64 1.25 2ddyA4 LEU 152 HG -0.05 -0.04 -0.05 -0.04 1.64 1.46 2ddyA4 LEU 152 HD13 -0.04 0.00 0.00 -0.04 0.93 0.86 2ddyA4 LEU 152 HD23 -0.60 0.02 -0.12 -0.04 0.89 0.16 2ddyA4 SER 153 H -0.01 0.11 0.26 -0.55 8.46 8.27 2ddyA4 SER 153 HA -0.00 0.26 0.43 -0.75 4.49 4.43 2ddyA4 SER 153 HB2 0.01 -0.00 0.17 -0.04 3.95 4.08 2ddyA4 SER 153 HB3 0.02 0.21 0.22 -0.04 3.93 4.33 2ddyA4 GLN 154 H -0.01 -0.08 0.24 -0.55 8.47 8.07 2ddyA4 GLN 154 HA -0.03 0.27 0.72 -0.75 4.36 4.58 2ddyA4 GLN 154 HB2 0.00 -0.08 0.06 -0.04 2.15 2.10 2ddyA4 GLN 154 HB3 -0.00 0.07 0.01 -0.04 2.02 2.05 2ddyA4 GLN 154 HG2 -0.01 0.23 -0.01 -0.04 2.40 2.56 2ddyA4 GLN 154 HG3 -0.00 -0.05 -0.21 -0.04 2.39 2.09 2ddyA4 GLN 154 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.95 2ddyA4 GLN 154 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 2ddyA4 ASP 155 H 0.01 0.08 0.20 -0.55 8.40 8.13 2ddyA4 ASP 155 HA 0.03 0.20 0.40 -0.75 4.63 4.51 2ddyA4 ASP 155 HB2 0.07 0.21 -0.03 -0.04 2.71 2.92 2ddyA4 ASP 155 HB3 0.06 -0.01 0.12 -0.04 2.70 2.83 2ddyA4 ASP 156 H -0.06 -0.10 -0.32 -0.55 8.40 7.37 2ddyA4 ASP 156 HA -0.13 0.22 0.40 -0.75 4.63 4.36 2ddyA4 ASP 156 HB2 -0.15 -0.18 0.03 -0.04 2.71 2.38 2ddyA4 ASP 156 HB3 -0.41 0.16 -0.10 -0.04 2.70 2.31 2ddyA4 ILE 157 H -0.11 -0.02 -0.43 -0.55 8.25 7.14 2ddyA4 ILE 157 HA -0.15 0.07 0.37 -0.75 4.18 3.72 2ddyA4 ILE 157 HB -0.06 -0.01 0.00 -0.04 1.89 1.78 2ddyA4 ILE 157 HG12 -0.05 0.05 -0.01 -0.04 1.49 1.45 2ddyA4 ILE 157 HG13 -0.08 0.01 0.01 -0.04 1.21 1.11 2ddyA4 ILE 157 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.76 2ddyA4 ILE 157 HD13 -0.11 0.02 -0.15 -0.04 0.88 0.59 2ddyA4 LYS 158 H -0.04 0.63 -0.15 -0.55 8.42 8.31 2ddyA4 LYS 158 HA -0.02 0.04 0.35 -0.75 4.32 3.94 2ddyA4 LYS 158 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 2ddyA4 LYS 158 HB3 0.02 0.11 0.06 -0.04 1.79 1.94 2ddyA4 LYS 158 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.38 2ddyA4 LYS 158 HG3 0.00 0.09 0.06 -0.04 1.46 1.57 2ddyA4 LYS 158 HD2 -0.00 0.09 0.02 -0.04 1.69 1.75 2ddyA4 LYS 158 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.52 2ddyA4 LYS 158 HE2 0.03 -0.03 0.01 -0.04 2.99 2.95 2ddyA4 LYS 158 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 2ddyA4 GLY 159 H -0.00 0.37 -0.22 -0.55 8.43 8.03 2ddyA4 GLY 159 HA2 0.09 0.02 0.49 -0.51 4.01 4.10 2ddyA4 GLY 159 HA3 0.15 0.09 0.41 -0.51 4.01 4.14 2ddyA4 ILE 160 H -0.10 0.69 0.09 -0.55 8.25 8.38 2ddyA4 ILE 160 HA 0.20 0.04 0.35 -0.75 4.18 4.03 2ddyA4 ILE 160 HB -0.14 0.02 0.22 -0.04 1.89 1.94 2ddyA4 ILE 160 HG12 -0.81 0.02 0.06 -0.04 1.49 0.72 2ddyA4 ILE 160 HG13 -0.47 -0.06 0.01 -0.04 1.21 0.65 2ddyA4 ILE 160 HG23 0.13 -0.01 -0.08 -0.04 0.93 0.93 2ddyA4 ILE 160 HD13 0.15 -0.01 0.06 -0.04 0.88 1.04 2ddyA4 GLN 161 H 0.01 0.82 -0.02 -0.55 8.47 8.74 2ddyA4 GLN 161 HA -0.25 -0.05 0.45 -0.75 4.36 3.75 2ddyA4 GLN 161 HB2 -0.13 -0.09 0.12 -0.04 2.15 2.00 2ddyA4 GLN 161 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.02 2ddyA4 GLN 161 HG2 -0.03 -0.15 -0.08 -0.04 2.40 2.09 2ddyA4 GLN 161 HG3 -0.03 0.19 0.08 -0.04 2.39 2.58 2ddyA4 GLN 161 HE21 -0.06 0.27 -0.29 -0.04 6.97 6.85 2ddyA4 GLN 161 HE22 -0.07 -0.02 -0.09 -0.04 7.69 7.47 2ddyA4 LYS 162 H 0.00 0.27 -0.70 -0.55 8.42 7.43 2ddyA4 LYS 162 HA -0.09 0.16 0.71 -0.75 4.32 4.35 2ddyA4 LYS 162 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.83 2ddyA4 LYS 162 HB3 0.01 0.11 0.19 -0.04 1.79 2.06 2ddyA4 LYS 162 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 2ddyA4 LYS 162 HG3 -0.10 0.02 0.10 -0.04 1.46 1.44 2ddyA4 LYS 162 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 2ddyA4 LYS 162 HD3 -0.02 -0.12 -0.07 -0.04 1.68 1.43 2ddyA4 LYS 162 HE2 -0.46 -0.12 -0.08 -0.04 2.99 2.29 2ddyA4 LYS 162 HE3 -0.37 0.05 -0.01 -0.04 2.99 2.61 2ddyA4 LEU 163 H 0.07 0.20 -0.17 -0.55 8.37 7.93 2ddyA4 LEU 163 HA 0.06 0.09 0.52 -0.75 4.35 4.27 2ddyA4 LEU 163 HB2 0.22 0.09 0.08 -0.04 1.64 1.99 2ddyA4 LEU 163 HB3 0.26 -0.07 0.10 -0.04 1.64 1.88 2ddyA4 LEU 163 HG 0.10 0.04 -0.03 -0.04 1.64 1.71 2ddyA4 LEU 163 HD13 0.30 -0.04 -0.17 -0.04 0.93 0.98 2ddyA4 LEU 163 HD23 0.16 0.02 -0.15 -0.04 0.89 0.89 2ddyA4 TYR 164 H 0.18 0.42 0.18 -0.55 8.29 8.52 2ddyA4 TYR 164 HA 0.03 0.22 0.78 -0.75 4.56 4.83 2ddyA4 TYR 164 HB2 0.04 -0.04 0.01 -0.04 3.06 3.03 2ddyA4 TYR 164 HB3 0.06 -0.04 -0.03 -0.04 2.98 2.92 2ddyA4 TYR 164 HD2 0.03 0.06 -0.08 -0.04 7.15 7.12 2ddyA4 TYR 164 HE2 0.00 -0.08 -0.12 -0.04 6.85 6.61 2ddyA4 GLY 165 H -0.45 0.12 -0.11 -0.55 8.43 7.45 2ddyA4 GLY 165 HA2 -0.87 -0.10 0.29 -0.51 4.01 2.82 2ddyA4 GLY 165 HA3 -0.65 0.03 0.39 -0.51 4.01 3.27 2ddyA4 LYS 166 H -0.21 0.04 0.19 -0.55 8.42 7.88 2ddyA4 LYS 166 HA -0.10 0.23 0.56 -0.75 4.32 4.25 2ddyA4 LYS 166 HB2 -0.07 -0.09 0.17 -0.04 1.87 1.85 2ddyA4 LYS 166 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 2ddyA4 LYS 166 HG2 -0.06 0.17 -0.02 -0.04 1.46 1.51 2ddyA4 LYS 166 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.40 2ddyA4 LYS 166 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 2ddyA4 LYS 166 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 2ddyA4 LYS 166 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2ddyA4 LYS 166 HE3 -0.00 0.06 0.01 -0.04 2.99 3.01 2ddyA4 ARG 167 H -0.12 0.06 -0.01 -0.55 8.46 7.84 2ddyA4 ARG 167 HA -0.06 -0.03 0.30 -0.75 4.34 3.79 2ddyA4 ARG 167 HB2 -0.06 -0.06 0.13 -0.04 1.90 1.87 2ddyA4 ARG 167 HB3 -0.07 0.02 0.02 -0.04 1.80 1.74 2ddyA4 ARG 167 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.61 2ddyA4 ARG 167 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.56 2ddyA4 ARG 167 HD2 -0.04 0.00 -0.30 -0.04 3.22 2.84 2ddyA4 ARG 167 HD3 -0.03 0.07 -0.15 -0.04 3.22 3.07 2ddyA4 SER 168 H -0.06 0.09 0.20 -0.55 8.46 8.14 2ddyA4 SER 168 HA -0.10 0.22 0.82 -0.75 4.49 4.67 2ddyA4 SER 168 HB2 -0.16 -0.05 0.01 -0.04 3.95 3.71 2ddyA4 SER 168 HB3 -0.15 0.18 0.03 -0.04 3.93 3.96 2ddyA4 ASN 169 H -0.06 0.37 -0.02 -0.55 8.53 8.28 2ddyA4 ASN 169 HA -0.01 0.05 0.49 -0.75 4.76 4.54 2ddyA4 ASN 169 HB2 -0.02 0.05 -0.15 -0.04 2.88 2.72 2ddyA4 ASN 169 HB3 -0.02 0.02 0.04 -0.04 2.79 2.79 2ddyA4 ASN 169 HD21 -0.00 0.05 0.04 -0.04 7.03 7.08 2ddyA4 ASN 169 HD22 0.00 -0.05 -0.02 -0.04 7.74 7.64 2ddyA4 SER 170 H 0.03 0.29 0.10 -0.55 8.46 8.34 2ddyA4 SER 170 HA 0.04 0.03 0.19 -0.75 4.49 3.99 2ddyA4 SER 170 HB2 0.02 0.18 -0.03 -0.04 3.95 4.08 2ddyA4 SER 170 HB3 0.10 -0.02 -0.11 -0.04 3.93 3.86 2ddyA4 ARG 171 H 0.06 0.30 0.04 -0.55 8.46 8.30 2ddyA4 ARG 171 HA 0.07 0.10 0.46 -0.75 4.34 4.22 2ddyA4 ARG 171 HB2 0.04 0.00 -0.25 -0.04 1.90 1.64 2ddyA4 ARG 171 HB3 0.03 -0.03 0.02 -0.04 1.80 1.78 2ddyA4 ARG 171 HG2 0.02 -0.04 -0.01 -0.04 1.67 1.60 2ddyA4 ARG 171 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 2ddyA4 ARG 171 HD2 0.05 0.10 0.07 -0.04 3.22 3.40 2ddyA4 ARG 171 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 2ddyA4 LYS 172 H 0.03 0.34 0.01 -0.55 8.42 8.25 2ddyA4 LYS 172 HA 0.02 0.04 0.12 -0.75 4.32 3.75 2ddyA4 LYS 172 HB2 0.04 0.12 0.03 -0.04 1.87 2.02 2ddyA4 LYS 172 HB3 0.04 0.04 -0.07 -0.04 1.79 1.76 2ddyA4 LYS 172 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 2ddyA4 LYS 172 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 2ddyA4 LYS 172 HD2 0.04 0.03 -0.12 -0.04 1.69 1.61 2ddyA4 LYS 172 HD3 0.01 0.01 -0.09 -0.04 1.68 1.56 2ddyA4 LYS 172 HE2 0.04 -0.01 -0.57 -0.04 2.99 2.41 2ddyA4 LYS 172 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 2ddyA4 LYS 173 H 0.00 0.04 0.03 -0.55 8.42 7.94 2ddyA4 LYS 173 HA -0.02 0.22 0.02 -0.75 4.32 3.78 2ddyA4 LYS 173 HB2 -0.01 -0.03 -0.01 -0.04 1.87 1.78 2ddyA4 LYS 173 HB3 -0.01 0.02 0.00 -0.04 1.79 1.76 2ddyA4 LYS 173 HG2 -0.03 0.03 0.01 -0.04 1.46 1.42 2ddyA4 LYS 173 HG3 -0.02 0.04 0.01 -0.04 1.46 1.44 2ddyA4 LYS 173 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 2ddyA4 LYS 173 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2ddyA4 LYS 173 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2ddyA4 LYS 173 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95