============================================================================= 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 -5.024 -7.386 17.526 -99.200 -91.000 PHE 4 1.000 -10.817 3.554 15.469 -99.200 -91.000 TRP 10 1.040 -11.251 2.998 0.119 -99.200 -91.000 TRP6 10 1.020 -10.521 5.222 0.632 -99.200 -91.000 TYR 17 0.840 -4.669 4.994 -10.078 -99.200 -91.000 TYR 22 0.840 3.397 10.546 -12.720 -99.200 -91.000 HIS 28 0.900 5.527 8.834 -17.342 -99.200 -91.000 TRP 42 1.040 -3.450 -5.184 -1.342 -99.200 -91.000 TRP6 42 1.020 -4.324 -5.634 0.839 -99.200 -91.000 HIS 49 0.900 -13.950 -4.437 -10.234 -99.200 -91.000 PHE 50 1.000 -8.143 -1.661 -7.138 -99.200 -91.000 TRP 55 1.040 -5.150 18.290 -14.546 -99.200 -91.000 TRP6 55 1.020 -3.821 19.202 -12.770 -99.200 -91.000 PHE 64 1.000 5.054 8.434 -6.773 -99.200 -91.000 HIS 69 0.900 5.079 14.331 1.136 -99.200 -91.000 TYR 73 0.840 3.537 12.613 8.651 -99.200 -91.000 PHE 75 1.000 8.236 10.197 3.101 -99.200 -91.000 HIS 84 0.900 4.220 9.869 4.829 -99.200 -91.000 PHE 86 1.000 -1.356 10.232 5.162 -99.200 -91.000 HIS 97 0.900 1.354 11.626 0.963 -99.200 -91.000 PHE 98 1.000 4.381 4.902 -1.796 -99.200 -91.000 TRP 104 1.040 10.810 4.557 -4.497 -99.200 -91.000 TRP6 104 1.020 10.042 3.239 -2.654 -99.200 -91.000 PHE 114 1.000 6.156 2.343 -6.833 -99.200 -91.000 TYR 116 0.840 7.581 -6.586 0.997 -99.200 -91.000 HIS 120 0.900 3.712 -2.170 4.863 -99.200 -91.000 HIS 124 0.900 -0.986 0.132 6.538 -99.200 -91.000 HIS 130 0.900 1.512 -1.101 10.272 -99.200 -91.000 TYR 139 0.840 9.516 -7.335 9.981 -99.200 -91.000 TYR 142 0.840 12.815 -3.649 2.669 -99.200 -91.000 PHE 150 1.000 4.768 -8.956 -1.978 -99.200 -91.000 TYR 164 0.840 -13.644 -6.201 1.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddyA14 TYR 1 HA -0.00 -0.01 0.18 -0.75 4.56 3.98 2ddyA14 TYR 1 HB2 0.02 -0.02 0.02 -0.04 3.06 3.03 2ddyA14 TYR 1 HB3 0.02 -0.07 0.04 -0.04 2.98 2.93 2ddyA14 TYR 1 HD2 -0.00 0.00 -0.14 -0.04 7.15 6.97 2ddyA14 TYR 1 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 2ddyA14 SER 2 H 0.21 0.18 0.00 -0.55 8.46 8.31 2ddyA14 SER 2 HA -0.02 0.13 0.55 -0.75 4.49 4.39 2ddyA14 SER 2 HB2 0.03 0.03 0.16 -0.04 3.95 4.13 2ddyA14 SER 2 HB3 0.14 -0.00 0.06 -0.04 3.93 4.09 2ddyA14 LEU 3 H -0.16 0.59 0.19 -0.55 8.37 8.45 2ddyA14 LEU 3 HA -0.12 0.05 0.58 -0.75 4.35 4.11 2ddyA14 LEU 3 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.58 2ddyA14 LEU 3 HB3 -0.01 0.09 -0.33 -0.04 1.64 1.35 2ddyA14 LEU 3 HG -0.05 -0.01 -0.40 -0.04 1.64 1.14 2ddyA14 LEU 3 HD13 -0.00 0.08 -0.08 -0.04 0.93 0.89 2ddyA14 LEU 3 HD23 -0.00 0.03 -0.19 -0.04 0.89 0.68 2ddyA14 PHE 4 H 0.07 0.19 0.12 -0.55 8.34 8.17 2ddyA14 PHE 4 HA -0.05 0.16 0.73 -0.75 4.62 4.71 2ddyA14 PHE 4 HB2 -0.05 -0.00 0.03 -0.04 3.15 3.08 2ddyA14 PHE 4 HB3 -0.05 0.04 -0.06 -0.04 3.06 2.96 2ddyA14 PHE 4 HD2 -0.04 0.02 0.03 -0.04 7.28 7.25 2ddyA14 PHE 4 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.28 2ddyA14 PHE 4 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.20 2ddyA14 PRO 5 HA 0.02 0.19 0.47 -0.51 4.44 4.61 2ddyA14 PRO 5 HB2 0.02 0.02 0.07 -0.04 2.28 2.34 2ddyA14 PRO 5 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2ddyA14 PRO 5 HG2 0.06 0.02 0.03 -0.04 2.03 2.11 2ddyA14 PRO 5 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 2ddyA14 PRO 5 HD2 0.32 0.08 0.21 -0.04 3.68 4.25 2ddyA14 PRO 5 HD3 0.12 0.16 0.24 -0.04 3.65 4.13 2ddyA14 ASN 6 H 0.08 0.10 -0.39 -0.55 8.53 7.77 2ddyA14 ASN 6 HA -0.02 0.16 0.44 -0.75 4.76 4.58 2ddyA14 ASN 6 HB2 -0.01 -0.06 -0.21 -0.04 2.88 2.56 2ddyA14 ASN 6 HB3 -0.04 -0.05 0.07 -0.04 2.79 2.72 2ddyA14 ASN 6 HD21 -0.01 0.18 0.07 -0.04 7.03 7.22 2ddyA14 ASN 6 HD22 -0.02 -0.05 0.05 -0.04 7.74 7.68 2ddyA14 SER 7 H -0.04 0.33 -0.06 -0.55 8.46 8.13 2ddyA14 SER 7 HA -0.09 -0.05 0.31 -0.75 4.49 3.91 2ddyA14 SER 7 HB2 -0.02 -0.05 0.02 -0.04 3.95 3.86 2ddyA14 SER 7 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 2ddyA14 PRO 8 HA -0.23 0.05 0.37 -0.51 4.44 4.12 2ddyA14 PRO 8 HB2 -0.08 0.35 0.10 -0.04 2.28 2.61 2ddyA14 PRO 8 HB3 -0.07 -0.12 0.09 -0.04 2.02 1.87 2ddyA14 PRO 8 HG2 -0.03 0.16 0.01 -0.04 2.03 2.13 2ddyA14 PRO 8 HG3 0.01 -0.17 0.07 -0.04 2.03 1.91 2ddyA14 PRO 8 HD2 0.01 0.06 -0.05 -0.04 3.68 3.66 2ddyA14 PRO 8 HD3 0.08 -0.05 0.09 -0.04 3.65 3.73 2ddyA14 LYS 9 H -0.34 0.05 0.19 -0.55 8.42 7.77 2ddyA14 LYS 9 HA -0.13 0.21 0.56 -0.75 4.32 4.21 2ddyA14 LYS 9 HB2 -0.05 -0.05 0.11 -0.04 1.87 1.84 2ddyA14 LYS 9 HB3 -0.11 0.01 -0.02 -0.04 1.79 1.64 2ddyA14 LYS 9 HG2 -0.10 0.12 0.21 -0.04 1.46 1.65 2ddyA14 LYS 9 HG3 -0.07 0.05 -0.14 -0.04 1.46 1.26 2ddyA14 LYS 9 HD2 -0.48 -0.06 -0.03 -0.04 1.69 1.08 2ddyA14 LYS 9 HD3 -0.31 0.05 -0.01 -0.04 1.68 1.37 2ddyA14 LYS 9 HE2 -0.13 0.04 0.04 -0.04 2.99 2.89 2ddyA14 LYS 9 HE3 -0.10 -0.08 -0.00 -0.04 2.99 2.77 2ddyA14 TRP 10 H 0.15 0.16 0.18 -0.55 7.97 7.91 2ddyA14 TRP 10 HA 0.03 0.07 0.51 -0.75 4.62 4.48 2ddyA14 TRP 10 HB2 0.06 0.04 0.02 -0.04 3.23 3.31 2ddyA14 TRP 10 HB3 0.04 -0.06 0.07 -0.04 3.23 3.24 2ddyA14 TRP 10 HD1 0.09 0.02 0.09 -0.04 7.22 7.38 2ddyA14 TRP 10 HE1 0.02 0.13 0.00 -0.04 10.20 10.32 2ddyA14 TRP 10 HE3 0.04 0.05 0.01 -0.04 7.59 7.65 2ddyA14 TRP 10 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 2ddyA14 TRP 10 HZ3 0.04 -0.01 -0.18 -0.04 7.13 6.94 2ddyA14 TRP 10 HH2 0.06 0.46 -0.08 -0.04 7.19 7.59 2ddyA14 THR 11 H 0.23 0.10 0.13 -0.55 8.28 8.20 2ddyA14 THR 11 HA 0.09 0.22 0.50 -0.75 4.39 4.45 2ddyA14 THR 11 HB 0.05 -0.02 0.18 -0.04 4.32 4.50 2ddyA14 THR 11 HG23 0.04 0.03 0.02 -0.04 1.22 1.27 2ddyA14 SER 12 H 0.19 0.52 -0.62 -0.55 8.46 8.00 2ddyA14 SER 12 HA 0.06 0.15 0.78 -0.75 4.49 4.73 2ddyA14 SER 12 HB2 0.06 -0.01 -0.08 -0.04 3.95 3.88 2ddyA14 SER 12 HB3 0.06 0.03 -0.03 -0.04 3.93 3.95 2ddyA14 LYS 13 H 0.02 0.10 0.17 -0.55 8.42 8.16 2ddyA14 LYS 13 HA 0.08 0.24 0.70 -0.75 4.32 4.59 2ddyA14 LYS 13 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 2ddyA14 LYS 13 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 2ddyA14 LYS 13 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.34 2ddyA14 LYS 13 HG3 -0.07 -0.01 -0.10 -0.04 1.46 1.24 2ddyA14 LYS 13 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2ddyA14 LYS 13 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 2ddyA14 LYS 13 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 2ddyA14 LYS 13 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.87 2ddyA14 VAL 14 H -0.01 0.15 -0.17 -0.55 8.24 7.66 2ddyA14 VAL 14 HA -0.10 0.35 0.59 -0.75 4.13 4.21 2ddyA14 VAL 14 HB -0.08 0.06 -0.26 -0.04 2.12 1.81 2ddyA14 VAL 14 HG13 -0.05 -0.03 -0.15 -0.04 0.97 0.70 2ddyA14 VAL 14 HG23 -0.05 -0.01 -0.42 -0.04 0.95 0.43 2ddyA14 VAL 15 H -0.07 0.53 0.22 -0.55 8.24 8.37 2ddyA14 VAL 15 HA -0.25 0.11 0.84 -0.75 4.13 4.08 2ddyA14 VAL 15 HB -0.05 0.03 0.03 -0.04 2.12 2.09 2ddyA14 VAL 15 HG13 -0.92 0.02 -0.08 -0.04 0.97 -0.05 2ddyA14 VAL 15 HG23 -0.39 0.01 -0.26 -0.04 0.95 0.27 2ddyA14 THR 16 H -0.19 0.15 0.16 -0.55 8.28 7.84 2ddyA14 THR 16 HA -0.01 0.28 0.88 -0.75 4.39 4.79 2ddyA14 THR 16 HB -0.07 0.03 -0.17 -0.04 4.32 4.06 2ddyA14 THR 16 HG23 -0.09 -0.03 -0.04 -0.04 1.22 1.02 2ddyA14 TYR 17 H -0.18 0.59 0.34 -0.55 8.29 8.49 2ddyA14 TYR 17 HA -0.05 0.08 0.87 -0.75 4.56 4.71 2ddyA14 TYR 17 HB2 -0.03 0.14 0.08 -0.04 3.06 3.20 2ddyA14 TYR 17 HB3 -0.03 -0.00 -0.13 -0.04 2.98 2.78 2ddyA14 TYR 17 HD2 0.01 -0.01 -0.11 -0.04 7.15 6.99 2ddyA14 TYR 17 HE2 0.03 -0.02 -0.13 -0.04 6.85 6.69 2ddyA14 ARG 18 H 0.12 0.66 0.16 -0.55 8.46 8.85 2ddyA14 ARG 18 HA -0.10 0.11 0.77 -0.75 4.34 4.35 2ddyA14 ARG 18 HB2 -0.09 0.03 -0.26 -0.04 1.90 1.55 2ddyA14 ARG 18 HB3 -0.04 -0.08 0.04 -0.04 1.80 1.67 2ddyA14 ARG 18 HG2 -0.13 0.13 -0.06 -0.04 1.67 1.56 2ddyA14 ARG 18 HG3 -0.16 -0.04 -0.44 -0.04 1.67 0.99 2ddyA14 ARG 18 HD2 -0.22 -0.04 -0.01 -0.04 3.22 2.91 2ddyA14 ARG 18 HD3 -0.29 -0.05 -0.12 -0.04 3.22 2.71 2ddyA14 ILE 19 H -0.06 0.21 0.05 -0.55 8.25 7.90 2ddyA14 ILE 19 HA -0.07 0.14 0.90 -0.75 4.18 4.39 2ddyA14 ILE 19 HB -0.27 -0.00 0.18 -0.04 1.89 1.76 2ddyA14 ILE 19 HG12 0.13 0.02 0.03 -0.04 1.49 1.63 2ddyA14 ILE 19 HG13 0.24 -0.05 -0.01 -0.04 1.21 1.34 2ddyA14 ILE 19 HG23 -0.74 0.01 0.01 -0.04 0.93 0.18 2ddyA14 ILE 19 HD13 0.22 -0.01 -0.03 -0.04 0.88 1.02 2ddyA14 VAL 20 H -0.22 0.36 0.32 -0.55 8.24 8.15 2ddyA14 VAL 20 HA -0.26 0.09 0.61 -0.75 4.13 3.81 2ddyA14 VAL 20 HB -0.11 0.02 0.01 -0.04 2.12 2.00 2ddyA14 VAL 20 HG13 -0.09 0.01 -0.03 -0.04 0.97 0.82 2ddyA14 VAL 20 HG23 -0.14 0.01 0.03 -0.04 0.95 0.80 2ddyA14 SER 21 H -0.45 0.19 0.24 -0.55 8.46 7.89 2ddyA14 SER 21 HA -0.25 0.18 0.84 -0.75 4.49 4.51 2ddyA14 SER 21 HB2 -0.22 0.07 0.21 -0.04 3.95 3.96 2ddyA14 SER 21 HB3 -0.14 0.01 0.00 -0.04 3.93 3.76 2ddyA14 TYR 22 H -0.22 0.25 0.25 -0.55 8.29 8.02 2ddyA14 TYR 22 HA -0.46 0.13 0.83 -0.75 4.56 4.30 2ddyA14 TYR 22 HB2 -0.08 0.04 0.05 -0.04 3.06 3.02 2ddyA14 TYR 22 HB3 0.02 -0.00 0.14 -0.04 2.98 3.10 2ddyA14 TYR 22 HD2 0.02 -0.02 0.00 -0.04 7.15 7.11 2ddyA14 TYR 22 HE2 -0.02 0.01 0.01 -0.04 6.85 6.82 2ddyA14 THR 23 H 0.34 0.13 0.17 -0.55 8.28 8.37 2ddyA14 THR 23 HA 0.20 0.22 0.82 -0.75 4.39 4.87 2ddyA14 THR 23 HB 0.46 0.07 -0.09 -0.04 4.32 4.71 2ddyA14 THR 23 HG23 0.05 0.02 -0.06 -0.04 1.22 1.18 2ddyA14 ARG 24 H 0.15 -0.03 0.23 -0.55 8.46 8.26 2ddyA14 ARG 24 HA 0.04 0.20 0.79 -0.75 4.34 4.62 2ddyA14 ARG 24 HB2 0.08 -0.02 0.04 -0.04 1.90 1.95 2ddyA14 ARG 24 HB3 0.05 0.05 -0.04 -0.04 1.80 1.82 2ddyA14 ARG 24 HG2 0.03 0.02 0.04 -0.04 1.67 1.72 2ddyA14 ARG 24 HG3 0.06 0.07 -0.17 -0.04 1.67 1.58 2ddyA14 ARG 24 HD2 0.05 -0.00 -0.06 -0.04 3.22 3.18 2ddyA14 ARG 24 HD3 0.04 0.00 -0.03 -0.04 3.22 3.20 2ddyA14 ASP 25 H 0.11 0.06 0.20 -0.55 8.40 8.22 2ddyA14 ASP 25 HA 0.04 0.12 0.49 -0.75 4.63 4.53 2ddyA14 ASP 25 HB2 0.19 -0.09 0.23 -0.04 2.71 3.00 2ddyA14 ASP 25 HB3 0.13 0.26 0.06 -0.04 2.70 3.11 2ddyA14 LEU 26 H 0.02 0.07 -0.36 -0.55 8.37 7.55 2ddyA14 LEU 26 HA -0.05 0.23 0.72 -0.75 4.35 4.49 2ddyA14 LEU 26 HB2 -0.21 -0.07 -0.13 -0.04 1.64 1.19 2ddyA14 LEU 26 HB3 -0.17 0.01 -0.06 -0.04 1.64 1.38 2ddyA14 LEU 26 HG 0.05 -0.05 -0.32 -0.04 1.64 1.28 2ddyA14 LEU 26 HD13 -0.23 -0.02 -0.29 -0.04 0.93 0.34 2ddyA14 LEU 26 HD23 0.02 0.06 -0.18 -0.04 0.89 0.75 2ddyA14 PRO 27 HA -0.25 0.22 0.60 -0.51 4.44 4.50 2ddyA14 PRO 27 HB2 -0.34 -0.11 0.06 -0.04 2.28 1.84 2ddyA14 PRO 27 HB3 -0.24 0.17 0.11 -0.04 2.02 2.01 2ddyA14 PRO 27 HG2 -0.13 -0.05 0.09 -0.04 2.03 1.90 2ddyA14 PRO 27 HG3 -0.11 0.16 0.08 -0.04 2.03 2.11 2ddyA14 PRO 27 HD2 -0.10 0.06 0.21 -0.04 3.68 3.80 2ddyA14 PRO 27 HD3 -0.08 0.28 0.15 -0.04 3.65 3.95 2ddyA14 HIS 28 H -0.43 0.34 0.19 -0.55 8.41 7.96 2ddyA14 HIS 28 HA -0.00 0.06 0.39 -0.75 4.63 4.32 2ddyA14 HIS 28 HB2 -0.41 0.08 0.03 -0.04 3.26 2.92 2ddyA14 HIS 28 HB3 -0.98 0.07 0.15 -0.04 3.20 2.39 2ddyA14 HIS 28 HD2 -0.12 0.03 -0.03 -0.04 6.97 6.81 2ddyA14 HIS 28 HE1 -0.14 0.06 0.06 -0.04 7.75 7.68 2ddyA14 ILE 29 H -0.29 0.08 -0.30 -0.55 8.25 7.19 2ddyA14 ILE 29 HA 0.07 0.13 0.53 -0.75 4.18 4.16 2ddyA14 ILE 29 HB 0.04 0.04 0.09 -0.04 1.89 2.02 2ddyA14 ILE 29 HG12 -0.01 0.02 -0.13 -0.04 1.49 1.33 2ddyA14 ILE 29 HG13 0.02 0.00 0.06 -0.04 1.21 1.26 2ddyA14 ILE 29 HG23 -0.14 0.01 0.01 -0.04 0.93 0.77 2ddyA14 ILE 29 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 2ddyA14 THR 30 H -0.12 0.13 -0.43 -0.55 8.28 7.31 2ddyA14 THR 30 HA -0.06 0.10 0.48 -0.75 4.39 4.16 2ddyA14 THR 30 HB -0.13 0.09 0.13 -0.04 4.32 4.37 2ddyA14 THR 30 HG23 -0.12 0.00 -0.11 -0.04 1.22 0.96 2ddyA14 VAL 31 H -0.16 0.65 -0.05 -0.55 8.24 8.13 2ddyA14 VAL 31 HA -0.45 0.01 0.37 -0.75 4.13 3.30 2ddyA14 VAL 31 HB 0.05 0.05 0.14 -0.04 2.12 2.31 2ddyA14 VAL 31 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 2ddyA14 VAL 31 HG23 -0.54 0.01 -0.12 -0.04 0.95 0.25 2ddyA14 ASP 32 H 0.04 0.65 -0.17 -0.55 8.40 8.38 2ddyA14 ASP 32 HA 0.03 0.01 0.33 -0.75 4.63 4.24 2ddyA14 ASP 32 HB2 0.18 0.05 0.14 -0.04 2.71 3.03 2ddyA14 ASP 32 HB3 0.09 0.08 0.16 -0.04 2.70 3.00 2ddyA14 ARG 33 H -0.00 0.40 -0.30 -0.55 8.46 8.01 2ddyA14 ARG 33 HA 0.02 0.03 0.44 -0.75 4.34 4.07 2ddyA14 ARG 33 HB2 -0.01 0.09 0.21 -0.04 1.90 2.14 2ddyA14 ARG 33 HB3 -0.00 -0.02 -0.03 -0.04 1.80 1.71 2ddyA14 ARG 33 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 2ddyA14 ARG 33 HG3 0.02 -0.01 0.04 -0.04 1.67 1.67 2ddyA14 ARG 33 HD2 0.04 -0.09 -0.06 -0.04 3.22 3.07 2ddyA14 ARG 33 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2ddyA14 LEU 34 H -0.04 0.69 -0.13 -0.55 8.37 8.35 2ddyA14 LEU 34 HA 0.03 0.02 0.47 -0.75 4.35 4.11 2ddyA14 LEU 34 HB2 -0.05 0.13 0.13 -0.04 1.64 1.80 2ddyA14 LEU 34 HB3 0.18 -0.08 -0.08 -0.04 1.64 1.61 2ddyA14 LEU 34 HG 0.08 -0.04 0.00 -0.04 1.64 1.65 2ddyA14 LEU 34 HD13 -0.01 0.04 -0.01 -0.04 0.93 0.92 2ddyA14 LEU 34 HD23 -0.01 -0.05 -0.10 -0.04 0.89 0.70 2ddyA14 VAL 35 H -0.02 0.78 -0.06 -0.55 8.24 8.39 2ddyA14 VAL 35 HA -0.09 -0.03 0.43 -0.75 4.13 3.68 2ddyA14 VAL 35 HB -0.13 0.18 0.11 -0.04 2.12 2.23 2ddyA14 VAL 35 HG13 -0.57 0.01 -0.10 -0.04 0.97 0.28 2ddyA14 VAL 35 HG23 -0.20 -0.03 -0.04 -0.04 0.95 0.64 2ddyA14 SER 36 H -0.07 0.70 -0.12 -0.55 8.46 8.41 2ddyA14 SER 36 HA -0.11 0.01 0.31 -0.75 4.49 3.95 2ddyA14 SER 36 HB2 0.02 0.17 0.13 -0.04 3.95 4.22 2ddyA14 SER 36 HB3 0.03 0.02 0.03 -0.04 3.93 3.97 2ddyA14 LYS 37 H -0.01 0.58 -0.13 -0.55 8.42 8.31 2ddyA14 LYS 37 HA 0.01 0.04 0.47 -0.75 4.32 4.09 2ddyA14 LYS 37 HB2 0.02 0.03 0.20 -0.04 1.87 2.07 2ddyA14 LYS 37 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2ddyA14 LYS 37 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 2ddyA14 LYS 37 HG3 0.01 -0.01 0.02 -0.04 1.46 1.45 2ddyA14 LYS 37 HD2 0.01 0.01 -0.26 -0.04 1.69 1.40 2ddyA14 LYS 37 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2ddyA14 LYS 37 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2ddyA14 LYS 37 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.86 2ddyA14 ALA 38 H 0.01 0.67 -0.10 -0.55 8.40 8.43 2ddyA14 ALA 38 HA 0.08 -0.01 0.42 -0.75 4.34 4.08 2ddyA14 ALA 38 HB3 0.07 -0.00 0.05 -0.04 1.41 1.49 2ddyA14 LEU 39 H -0.10 0.73 -0.07 -0.55 8.37 8.37 2ddyA14 LEU 39 HA -0.05 0.02 0.47 -0.75 4.35 4.04 2ddyA14 LEU 39 HB2 -0.46 0.09 0.12 -0.04 1.64 1.34 2ddyA14 LEU 39 HB3 -1.64 -0.00 -0.03 -0.04 1.64 -0.08 2ddyA14 LEU 39 HG -0.38 -0.01 -0.02 -0.04 1.64 1.19 2ddyA14 LEU 39 HD13 -0.70 -0.02 -0.14 -0.04 0.93 0.02 2ddyA14 LEU 39 HD23 -0.67 -0.00 -0.06 -0.04 0.89 0.12 2ddyA14 ASN 40 H 0.01 0.69 -0.16 -0.55 8.53 8.52 2ddyA14 ASN 40 HA 0.17 0.05 0.52 -0.75 4.76 4.74 2ddyA14 ASN 40 HB2 0.07 0.06 0.13 -0.04 2.88 3.09 2ddyA14 ASN 40 HB3 0.03 0.10 0.14 -0.04 2.79 3.02 2ddyA14 ASN 40 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.95 2ddyA14 ASN 40 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2ddyA14 MET 41 H 0.05 0.30 -0.46 -0.55 8.47 7.81 2ddyA14 MET 41 HA -0.05 0.06 0.56 -0.75 4.52 4.34 2ddyA14 MET 41 HB2 -0.03 0.14 0.16 -0.04 2.15 2.38 2ddyA14 MET 41 HB3 -0.14 -0.11 0.07 -0.04 2.03 1.80 2ddyA14 MET 41 HG2 -0.09 -0.05 0.03 -0.04 2.63 2.47 2ddyA14 MET 41 HG3 -0.03 0.09 0.02 -0.04 2.56 2.59 2ddyA14 MET 41 HE3 -0.25 -0.03 -0.04 -0.04 2.10 1.75 2ddyA14 TRP 42 H 0.21 0.23 -0.34 -0.55 7.97 7.52 2ddyA14 TRP 42 HA -0.01 0.02 0.66 -0.75 4.62 4.54 2ddyA14 TRP 42 HB2 -0.04 0.07 0.20 -0.04 3.23 3.42 2ddyA14 TRP 42 HB3 0.05 0.03 0.01 -0.04 3.23 3.28 2ddyA14 TRP 42 HD1 -0.06 0.05 -0.12 -0.04 7.22 7.05 2ddyA14 TRP 42 HE1 -0.07 0.31 0.04 -0.04 10.20 10.44 2ddyA14 TRP 42 HE3 0.01 0.06 -0.03 -0.04 7.59 7.59 2ddyA14 TRP 42 HZ2 -0.14 -0.01 0.01 -0.04 7.44 7.26 2ddyA14 TRP 42 HZ3 0.01 0.04 -0.04 -0.04 7.13 7.10 2ddyA14 TRP 42 HH2 -0.07 -0.00 0.01 -0.04 7.19 7.09 2ddyA14 GLY 43 H 0.32 0.75 0.12 -0.55 8.43 9.08 2ddyA14 GLY 43 HA2 0.12 0.14 0.52 -0.51 4.01 4.28 2ddyA14 GLY 43 HA3 0.18 0.08 0.43 -0.51 4.01 4.19 2ddyA14 LYS 44 H 0.04 0.39 -0.42 -0.55 8.42 7.88 2ddyA14 LYS 44 HA -0.02 0.03 0.55 -0.75 4.32 4.13 2ddyA14 LYS 44 HB2 -0.05 0.11 0.13 -0.04 1.87 2.02 2ddyA14 LYS 44 HB3 -0.06 -0.07 -0.01 -0.04 1.79 1.62 2ddyA14 LYS 44 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.40 2ddyA14 LYS 44 HG3 -0.01 0.09 0.02 -0.04 1.46 1.51 2ddyA14 LYS 44 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 2ddyA14 LYS 44 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.55 2ddyA14 LYS 44 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 2ddyA14 LYS 44 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 2ddyA14 GLU 45 H -0.03 0.41 -0.30 -0.55 8.60 8.13 2ddyA14 GLU 45 HA -0.05 0.12 0.78 -0.75 4.29 4.39 2ddyA14 GLU 45 HB2 -0.08 0.11 0.06 -0.04 2.09 2.14 2ddyA14 GLU 45 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.87 2ddyA14 GLU 45 HG2 -0.12 0.03 -0.13 -0.04 2.34 2.08 2ddyA14 GLU 45 HG3 -0.14 -0.12 -0.03 -0.04 2.34 2.02 2ddyA14 ILE 46 H -0.04 0.20 -0.08 -0.55 8.25 7.78 2ddyA14 ILE 46 HA -0.16 0.22 0.85 -0.75 4.18 4.33 2ddyA14 ILE 46 HB -0.59 0.03 -0.09 -0.04 1.89 1.20 2ddyA14 ILE 46 HG12 0.00 0.07 -0.04 -0.04 1.49 1.48 2ddyA14 ILE 46 HG13 0.00 -0.06 0.00 -0.04 1.21 1.12 2ddyA14 ILE 46 HG23 -0.75 -0.00 -0.19 -0.04 0.93 -0.05 2ddyA14 ILE 46 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 2ddyA14 PRO 47 HA -0.04 0.14 0.46 -0.51 4.44 4.49 2ddyA14 PRO 47 HB2 0.10 -0.02 0.19 -0.04 2.28 2.50 2ddyA14 PRO 47 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 2ddyA14 PRO 47 HG2 0.08 0.03 0.10 -0.04 2.03 2.19 2ddyA14 PRO 47 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 2ddyA14 PRO 47 HD2 -0.04 0.11 0.12 -0.04 3.68 3.83 2ddyA14 PRO 47 HD3 -0.02 0.17 0.14 -0.04 3.65 3.90 2ddyA14 LEU 48 H -0.09 0.74 0.06 -0.55 8.37 8.53 2ddyA14 LEU 48 HA 0.04 0.26 0.89 -0.75 4.35 4.78 2ddyA14 LEU 48 HB2 0.04 -0.03 -0.15 -0.04 1.64 1.46 2ddyA14 LEU 48 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.59 2ddyA14 LEU 48 HG 0.16 0.09 -0.03 -0.04 1.64 1.81 2ddyA14 LEU 48 HD13 0.35 -0.02 -0.06 -0.04 0.93 1.16 2ddyA14 LEU 48 HD23 -0.05 -0.03 -0.25 -0.04 0.89 0.53 2ddyA14 HIS 49 H -0.10 0.50 0.29 -0.55 8.41 8.55 2ddyA14 HIS 49 HA -0.78 0.15 0.80 -0.75 4.63 4.04 2ddyA14 HIS 49 HB2 -0.19 0.02 0.07 -0.04 3.26 3.12 2ddyA14 HIS 49 HB3 -0.18 -0.03 0.13 -0.04 3.20 3.07 2ddyA14 HIS 49 HD2 -0.05 -0.04 -0.00 -0.04 6.97 6.84 2ddyA14 HIS 49 HE1 -0.04 0.01 -0.10 -0.04 7.75 7.58 2ddyA14 PHE 50 H -0.14 0.21 0.21 -0.55 8.34 8.06 2ddyA14 PHE 50 HA 0.05 0.19 1.03 -0.75 4.62 5.14 2ddyA14 PHE 50 HB2 0.14 -0.05 -0.03 -0.04 3.15 3.16 2ddyA14 PHE 50 HB3 0.13 0.05 0.08 -0.04 3.06 3.28 2ddyA14 PHE 50 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.15 2ddyA14 PHE 50 HE2 0.02 0.01 -0.17 -0.04 7.38 7.20 2ddyA14 PHE 50 HZ 0.06 0.05 -0.01 -0.04 7.32 7.38 2ddyA14 ARG 51 H 0.19 0.59 0.38 -0.55 8.46 9.06 2ddyA14 ARG 51 HA 0.06 0.17 0.77 -0.75 4.34 4.59 2ddyA14 ARG 51 HB2 -0.01 -0.03 -0.23 -0.04 1.90 1.58 2ddyA14 ARG 51 HB3 -0.05 0.02 -0.09 -0.04 1.80 1.64 2ddyA14 ARG 51 HG2 -0.03 0.03 0.04 -0.04 1.67 1.67 2ddyA14 ARG 51 HG3 0.00 0.06 0.12 -0.04 1.67 1.81 2ddyA14 ARG 51 HD2 -0.01 0.05 -0.14 -0.04 3.22 3.09 2ddyA14 ARG 51 HD3 -0.03 -0.04 -0.17 -0.04 3.22 2.94 2ddyA14 LYS 52 H -0.12 0.30 0.23 -0.55 8.42 8.27 2ddyA14 LYS 52 HA -0.60 0.17 1.03 -0.75 4.32 4.17 2ddyA14 LYS 52 HB2 -0.59 -0.04 -0.07 -0.04 1.87 1.13 2ddyA14 LYS 52 HB3 -0.22 0.01 0.10 -0.04 1.79 1.64 2ddyA14 LYS 52 HG2 -0.25 0.31 0.12 -0.04 1.46 1.59 2ddyA14 LYS 52 HG3 -0.57 0.07 0.22 -0.04 1.46 1.14 2ddyA14 LYS 52 HD2 -0.26 -0.05 -0.00 -0.04 1.69 1.35 2ddyA14 LYS 52 HD3 -0.10 0.00 0.02 -0.04 1.68 1.56 2ddyA14 LYS 52 HE2 -0.11 0.07 0.04 -0.04 2.99 2.96 2ddyA14 LYS 52 HE3 -0.12 -0.10 0.03 -0.04 2.99 2.76 2ddyA14 VAL 53 H -0.27 0.31 0.20 -0.55 8.24 7.93 2ddyA14 VAL 53 HA -0.08 0.16 0.76 -0.75 4.13 4.21 2ddyA14 VAL 53 HB -0.05 -0.14 0.02 -0.04 2.12 1.91 2ddyA14 VAL 53 HG13 -0.08 0.05 -0.20 -0.04 0.97 0.70 2ddyA14 VAL 53 HG23 -0.15 0.11 -0.16 -0.04 0.95 0.71 2ddyA14 VAL 54 H -0.01 0.03 0.09 -0.55 8.24 7.80 2ddyA14 VAL 54 HA -0.06 0.22 0.88 -0.75 4.13 4.42 2ddyA14 VAL 54 HB 0.09 0.03 0.05 -0.04 2.12 2.25 2ddyA14 VAL 54 HG13 0.00 0.01 -0.12 -0.04 0.97 0.83 2ddyA14 VAL 54 HG23 0.07 0.01 0.03 -0.04 0.95 1.02 2ddyA14 TRP 55 H 0.13 0.07 0.01 -0.55 7.97 7.63 2ddyA14 TRP 55 HA -0.02 0.09 0.48 -0.75 4.62 4.41 2ddyA14 TRP 55 HB2 -0.01 -0.06 -0.25 -0.04 3.23 2.87 2ddyA14 TRP 55 HB3 -0.01 -0.01 0.09 -0.04 3.23 3.26 2ddyA14 TRP 55 HD1 -0.01 -0.03 0.00 -0.04 7.22 7.15 2ddyA14 TRP 55 HE1 -0.01 -0.03 0.04 -0.04 10.20 10.16 2ddyA14 TRP 55 HE3 -0.01 -0.02 -0.09 -0.04 7.59 7.43 2ddyA14 TRP 55 HZ2 -0.00 -0.02 0.02 -0.04 7.44 7.40 2ddyA14 TRP 55 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.03 2ddyA14 TRP 55 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15 2ddyA14 GLY 56 H 0.05 0.38 0.16 -0.55 8.43 8.48 2ddyA14 GLY 56 HA2 0.17 0.06 0.29 -0.51 4.01 4.02 2ddyA14 GLY 56 HA3 0.09 0.10 0.48 -0.51 4.01 4.17 2ddyA14 THR 57 H 0.05 0.13 0.13 -0.55 8.28 8.05 2ddyA14 THR 57 HA 0.02 0.11 0.64 -0.75 4.39 4.40 2ddyA14 THR 57 HB 0.04 0.09 0.07 -0.04 4.32 4.48 2ddyA14 THR 57 HG23 0.05 0.01 0.03 -0.04 1.22 1.27 2ddyA14 ALA 58 H 0.02 0.26 0.09 -0.55 8.40 8.22 2ddyA14 ALA 58 HA -0.03 0.15 0.57 -0.75 4.34 4.27 2ddyA14 ALA 58 HB3 -0.04 0.01 -0.52 -0.04 1.41 0.82 2ddyA14 ASP 59 H -0.12 0.26 0.12 -0.55 8.40 8.11 2ddyA14 ASP 59 HA -0.08 0.15 0.48 -0.75 4.63 4.43 2ddyA14 ASP 59 HB2 -0.65 0.02 0.12 -0.04 2.71 2.15 2ddyA14 ASP 59 HB3 -1.20 0.07 0.10 -0.04 2.70 1.63 2ddyA14 ILE 60 H -0.07 0.49 0.06 -0.55 8.25 8.19 2ddyA14 ILE 60 HA 0.15 0.26 0.64 -0.75 4.18 4.47 2ddyA14 ILE 60 HB 0.09 -0.11 0.01 -0.04 1.89 1.84 2ddyA14 ILE 60 HG12 0.14 0.14 -0.20 -0.04 1.49 1.52 2ddyA14 ILE 60 HG13 -0.23 -0.09 -0.36 -0.04 1.21 0.50 2ddyA14 ILE 60 HG23 0.04 0.01 -0.15 -0.04 0.93 0.79 2ddyA14 ILE 60 HD13 0.02 -0.00 -0.22 -0.04 0.88 0.64 2ddyA14 MET 61 H 0.15 0.36 -0.03 -0.55 8.47 8.40 2ddyA14 MET 61 HA 0.05 0.11 0.85 -0.75 4.52 4.79 2ddyA14 MET 61 HB2 0.09 -0.00 0.10 -0.04 2.15 2.29 2ddyA14 MET 61 HB3 0.17 0.02 0.10 -0.04 2.03 2.29 2ddyA14 MET 61 HG2 -0.02 -0.00 -0.17 -0.04 2.63 2.40 2ddyA14 MET 61 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 2ddyA14 MET 61 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.10 2ddyA14 ILE 62 H 0.04 0.64 0.26 -0.55 8.25 8.63 2ddyA14 ILE 62 HA 0.14 0.38 1.04 -0.75 4.18 4.98 2ddyA14 ILE 62 HB 0.21 -0.07 0.15 -0.04 1.89 2.14 2ddyA14 ILE 62 HG12 -0.06 -0.02 -0.12 -0.04 1.49 1.25 2ddyA14 ILE 62 HG13 0.06 0.07 -0.41 -0.04 1.21 0.89 2ddyA14 ILE 62 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2ddyA14 ILE 62 HD13 0.09 -0.01 -0.17 -0.04 0.88 0.75 2ddyA14 GLY 63 H -0.09 0.87 0.29 -0.55 8.43 8.95 2ddyA14 GLY 63 HA2 -0.23 0.06 0.72 -0.51 4.01 4.05 2ddyA14 GLY 63 HA3 -0.78 0.05 0.30 -0.51 4.01 3.06 2ddyA14 PHE 64 H -0.19 0.30 0.07 -0.55 8.34 7.97 2ddyA14 PHE 64 HA 0.24 0.26 1.08 -0.75 4.62 5.44 2ddyA14 PHE 64 HB2 0.06 0.01 -0.12 -0.04 3.15 3.06 2ddyA14 PHE 64 HB3 0.13 -0.11 -0.07 -0.04 3.06 2.97 2ddyA14 PHE 64 HD2 -0.06 -0.08 -0.34 -0.04 7.28 6.77 2ddyA14 PHE 64 HE2 -0.10 -0.08 -0.06 -0.04 7.38 7.10 2ddyA14 PHE 64 HZ -0.08 -0.06 0.05 -0.04 7.32 7.19 2ddyA14 ALA 65 H 0.28 0.54 0.41 -0.55 8.40 9.07 2ddyA14 ALA 65 HA 0.11 0.15 0.44 -0.75 4.34 4.30 2ddyA14 ALA 65 HB3 0.13 0.06 -0.07 -0.04 1.41 1.49 2ddyA14 ARG 66 H 0.09 0.37 0.10 -0.55 8.46 8.47 2ddyA14 ARG 66 HA 0.07 -0.18 0.65 -0.75 4.34 4.13 2ddyA14 ARG 66 HB2 0.07 0.10 0.16 -0.04 1.90 2.18 2ddyA14 ARG 66 HB3 0.05 0.06 -0.02 -0.04 1.80 1.86 2ddyA14 ARG 66 HG2 0.11 -0.16 -0.45 -0.04 1.67 1.13 2ddyA14 ARG 66 HG3 0.10 0.00 -0.04 -0.04 1.67 1.69 2ddyA14 ARG 66 HD2 0.05 0.04 -0.05 -0.04 3.22 3.22 2ddyA14 ARG 66 HD3 0.08 0.03 -0.15 -0.04 3.22 3.14 2ddyA14 GLY 67 H 0.04 0.14 0.08 -0.55 8.43 8.14 2ddyA14 GLY 67 HA2 0.08 -0.07 0.30 -0.51 4.01 3.81 2ddyA14 GLY 67 HA3 0.06 0.08 0.32 -0.51 4.01 3.96 2ddyA14 ALA 68 H 0.15 0.22 -0.04 -0.55 8.40 8.18 2ddyA14 ALA 68 HA -0.02 0.02 0.20 -0.75 4.34 3.79 2ddyA14 ALA 68 HB3 0.05 0.04 0.10 -0.04 1.41 1.55 2ddyA14 HIS 69 H -0.17 0.04 0.11 -0.55 8.41 7.85 2ddyA14 HIS 69 HA 0.13 0.19 0.63 -0.75 4.63 4.83 2ddyA14 HIS 69 HB2 0.14 0.02 -0.15 -0.04 3.26 3.23 2ddyA14 HIS 69 HB3 0.21 -0.03 -0.28 -0.04 3.20 3.06 2ddyA14 HIS 69 HD2 0.64 0.01 -0.03 -0.04 6.97 7.55 2ddyA14 HIS 69 HE1 0.38 -0.04 0.16 -0.04 7.75 8.21 2ddyA14 GLY 70 H 0.16 0.07 -0.06 -0.55 8.43 8.05 2ddyA14 GLY 70 HA2 0.15 -0.02 0.19 -0.51 4.01 3.82 2ddyA14 GLY 70 HA3 0.15 0.19 0.42 -0.51 4.01 4.27 2ddyA14 ASP 71 H 0.26 -0.11 -0.11 -0.55 8.40 7.89 2ddyA14 ASP 71 HA 0.15 0.24 0.77 -0.75 4.63 5.04 2ddyA14 ASP 71 HB2 0.24 0.05 0.01 -0.04 2.71 2.98 2ddyA14 ASP 71 HB3 0.26 -0.03 -0.12 -0.04 2.70 2.76 2ddyA14 SER 72 H 0.17 -0.05 -0.04 -0.55 8.46 8.00 2ddyA14 SER 72 HA -0.09 0.14 0.52 -0.75 4.49 4.30 2ddyA14 SER 72 HB2 -0.13 -0.00 -0.21 -0.04 3.95 3.56 2ddyA14 SER 72 HB3 -0.55 -0.01 -0.08 -0.04 3.93 3.24 2ddyA14 TYR 73 H -0.15 0.16 0.10 -0.55 8.29 7.85 2ddyA14 TYR 73 HA -0.07 0.25 0.72 -0.75 4.56 4.70 2ddyA14 TYR 73 HB2 -0.10 -0.00 0.14 -0.04 3.06 3.06 2ddyA14 TYR 73 HB3 -0.41 -0.02 0.02 -0.04 2.98 2.52 2ddyA14 TYR 73 HD2 -0.16 0.00 -0.02 -0.04 7.15 6.94 2ddyA14 TYR 73 HE2 -0.05 0.03 -0.06 -0.04 6.85 6.74 2ddyA14 PRO 74 HA 0.02 -0.04 0.61 -0.51 4.44 4.53 2ddyA14 PRO 74 HB2 0.06 0.09 0.05 -0.04 2.28 2.43 2ddyA14 PRO 74 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 2ddyA14 PRO 74 HG2 0.05 0.12 0.04 -0.04 2.03 2.20 2ddyA14 PRO 74 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 2ddyA14 PRO 74 HD2 0.07 0.08 0.25 -0.04 3.68 4.04 2ddyA14 PRO 74 HD3 -0.01 0.32 0.27 -0.04 3.65 4.18 2ddyA14 PHE 75 H 0.09 0.16 -0.13 -0.55 8.34 7.91 2ddyA14 PHE 75 HA 0.11 0.07 0.19 -0.75 4.62 4.24 2ddyA14 PHE 75 HB2 0.04 -0.08 -0.32 -0.04 3.15 2.75 2ddyA14 PHE 75 HB3 0.09 -0.18 0.25 -0.04 3.06 3.18 2ddyA14 PHE 75 HD2 0.09 0.03 -0.07 -0.04 7.28 7.29 2ddyA14 PHE 75 HE2 0.28 0.05 -0.37 -0.04 7.38 7.30 2ddyA14 PHE 75 HZ -0.05 0.09 -0.36 -0.04 7.32 6.96 2ddyA14 ASP 76 H 0.36 -0.02 0.22 -0.55 8.40 8.41 2ddyA14 ASP 76 HA 0.11 0.15 0.67 -0.75 4.63 4.80 2ddyA14 ASP 76 HB2 0.09 0.03 -0.10 -0.04 2.71 2.68 2ddyA14 ASP 76 HB3 0.12 -0.03 -0.14 -0.04 2.70 2.61 2ddyA14 GLY 77 H 0.11 -0.11 0.25 -0.55 8.43 8.14 2ddyA14 GLY 77 HA2 0.01 -0.11 0.37 -0.51 4.01 3.76 2ddyA14 GLY 77 HA3 0.03 0.26 0.83 -0.51 4.01 4.63 2ddyA14 PRO 78 HA -0.06 0.00 0.33 -0.51 4.44 4.20 2ddyA14 PRO 78 HB2 -0.04 0.02 0.10 -0.04 2.28 2.32 2ddyA14 PRO 78 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 2ddyA14 PRO 78 HG2 -0.01 0.05 0.14 -0.04 2.03 2.17 2ddyA14 PRO 78 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2ddyA14 PRO 78 HD2 0.01 0.21 0.16 -0.04 3.68 4.02 2ddyA14 PRO 78 HD3 -0.00 0.03 0.19 -0.04 3.65 3.83 2ddyA14 GLY 79 H -0.02 0.29 0.25 -0.55 8.43 8.40 2ddyA14 GLY 79 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.76 2ddyA14 GLY 79 HA3 -0.00 0.14 0.61 -0.51 4.01 4.25 2ddyA14 ASN 80 H 0.01 0.06 0.09 -0.55 8.53 8.15 2ddyA14 ASN 80 HA 0.02 -0.01 0.28 -0.75 4.76 4.30 2ddyA14 ASN 80 HB2 0.02 0.00 -0.03 -0.04 2.88 2.83 2ddyA14 ASN 80 HB3 0.05 0.14 0.04 -0.04 2.79 2.98 2ddyA14 ASN 80 HD21 0.03 0.07 0.03 -0.04 7.03 7.12 2ddyA14 ASN 80 HD22 0.01 0.03 0.05 -0.04 7.74 7.78 2ddyA14 THR 81 H 0.04 0.06 0.12 -0.55 8.28 7.95 2ddyA14 THR 81 HA 0.04 -0.03 0.41 -0.75 4.39 4.06 2ddyA14 THR 81 HB 0.14 -0.03 0.13 -0.04 4.32 4.51 2ddyA14 THR 81 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 2ddyA14 LEU 82 H 0.07 0.09 0.26 -0.55 8.37 8.24 2ddyA14 LEU 82 HA 0.09 0.13 0.55 -0.75 4.35 4.37 2ddyA14 LEU 82 HB2 0.11 -0.00 0.11 -0.04 1.64 1.81 2ddyA14 LEU 82 HB3 0.16 -0.04 0.06 -0.04 1.64 1.78 2ddyA14 LEU 82 HG -0.01 0.05 -0.00 -0.04 1.64 1.64 2ddyA14 LEU 82 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2ddyA14 LEU 82 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.81 2ddyA14 ALA 83 H 0.13 0.17 0.12 -0.55 8.40 8.27 2ddyA14 ALA 83 HA 0.31 0.09 0.72 -0.75 4.34 4.71 2ddyA14 ALA 83 HB3 -0.37 0.02 -0.04 -0.04 1.41 0.98 2ddyA14 HIS 84 H -0.36 0.86 0.39 -0.55 8.41 8.76 2ddyA14 HIS 84 HA -0.26 0.12 0.67 -0.75 4.63 4.41 2ddyA14 HIS 84 HB2 -0.44 0.04 0.05 -0.04 3.26 2.87 2ddyA14 HIS 84 HB3 -0.36 0.01 -0.12 -0.04 3.20 2.68 2ddyA14 HIS 84 HD2 -0.67 0.07 -0.31 -0.04 6.97 6.01 2ddyA14 HIS 84 HE1 -0.31 -0.00 -0.06 -0.04 7.75 7.34 2ddyA14 ALA 85 H -0.30 0.32 0.24 -0.55 8.40 8.12 2ddyA14 ALA 85 HA -0.82 0.31 1.01 -0.75 4.34 4.08 2ddyA14 ALA 85 HB3 -0.17 0.00 -0.06 -0.04 1.41 1.15 2ddyA14 PHE 86 H -0.27 0.52 0.03 -0.55 8.34 8.06 2ddyA14 PHE 86 HA -0.05 0.13 0.81 -0.75 4.62 4.76 2ddyA14 PHE 86 HB2 0.03 0.02 -0.05 -0.04 3.15 3.11 2ddyA14 PHE 86 HB3 0.00 -0.05 0.02 -0.04 3.06 2.99 2ddyA14 PHE 86 HD2 0.04 0.10 -0.09 -0.04 7.28 7.29 2ddyA14 PHE 86 HE2 -0.06 -0.05 -0.15 -0.04 7.38 7.08 2ddyA14 PHE 86 HZ -0.22 -0.09 -0.13 -0.04 7.32 6.85 2ddyA14 ALA 87 H 0.11 0.08 0.15 -0.55 8.40 8.19 2ddyA14 ALA 87 HA -0.04 0.20 0.51 -0.75 4.34 4.25 2ddyA14 ALA 87 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 2ddyA14 PRO 88 HA -0.46 0.02 0.28 -0.51 4.44 3.77 2ddyA14 PRO 88 HB2 -1.69 0.00 -0.12 -0.04 2.28 0.43 2ddyA14 PRO 88 HB3 -1.71 0.24 0.05 -0.04 2.02 0.57 2ddyA14 PRO 88 HG2 -0.51 -0.22 0.06 -0.04 2.03 1.31 2ddyA14 PRO 88 HG3 -0.50 0.21 -0.39 -0.04 2.03 1.31 2ddyA14 PRO 88 HD2 -0.20 0.02 0.18 -0.04 3.68 3.64 2ddyA14 PRO 88 HD3 -0.17 0.34 0.29 -0.04 3.65 4.07 2ddyA14 GLY 89 H -0.54 0.19 -0.12 -0.55 8.43 7.42 2ddyA14 GLY 89 HA2 -0.12 0.19 0.34 -0.51 4.01 3.92 2ddyA14 GLY 89 HA3 -0.07 0.01 0.44 -0.51 4.01 3.88 2ddyA14 THR 90 H 0.06 0.24 0.13 -0.55 8.28 8.16 2ddyA14 THR 90 HA 0.22 0.15 0.58 -0.75 4.39 4.59 2ddyA14 THR 90 HB 0.09 0.18 -0.16 -0.04 4.32 4.39 2ddyA14 THR 90 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.12 2ddyA14 GLY 91 H 0.11 0.09 0.12 -0.55 8.43 8.20 2ddyA14 GLY 91 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 2ddyA14 GLY 91 HA3 0.05 0.01 0.45 -0.51 4.01 4.01 2ddyA14 LEU 92 H 0.02 0.10 0.24 -0.55 8.37 8.19 2ddyA14 LEU 92 HA 0.11 0.04 0.38 -0.75 4.35 4.13 2ddyA14 LEU 92 HB2 -0.07 -0.02 0.14 -0.04 1.64 1.64 2ddyA14 LEU 92 HB3 -0.15 -0.00 0.07 -0.04 1.64 1.52 2ddyA14 LEU 92 HG -0.28 0.02 0.02 -0.04 1.64 1.36 2ddyA14 LEU 92 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.84 2ddyA14 LEU 92 HD23 -0.98 -0.01 -0.08 -0.04 0.89 -0.23 2ddyA14 GLY 93 H 0.07 0.08 -0.31 -0.55 8.43 7.72 2ddyA14 GLY 93 HA2 0.15 0.01 0.28 -0.51 4.01 3.94 2ddyA14 GLY 93 HA3 0.09 -0.05 0.17 -0.51 4.01 3.71 2ddyA14 GLY 94 H 0.12 0.38 -0.67 -0.55 8.43 7.72 2ddyA14 GLY 94 HA2 0.11 0.13 0.20 -0.51 4.01 3.94 2ddyA14 GLY 94 HA3 0.53 0.12 0.44 -0.51 4.01 4.59 2ddyA14 ASP 95 H 0.42 0.30 -0.31 -0.55 8.40 8.26 2ddyA14 ASP 95 HA 0.23 -0.05 0.32 -0.75 4.63 4.37 2ddyA14 ASP 95 HB2 0.59 0.04 0.13 -0.04 2.71 3.43 2ddyA14 ASP 95 HB3 0.42 -0.04 0.10 -0.04 2.70 3.14 2ddyA14 ALA 96 H 0.16 0.46 0.36 -0.55 8.40 8.84 2ddyA14 ALA 96 HA -0.26 0.20 1.00 -0.75 4.34 4.53 2ddyA14 ALA 96 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 2ddyA14 HIS 97 H -0.56 0.45 0.28 -0.55 8.41 8.05 2ddyA14 HIS 97 HA 0.18 0.01 0.72 -0.75 4.63 4.79 2ddyA14 HIS 97 HB2 -1.12 0.10 0.11 -0.04 3.26 2.31 2ddyA14 HIS 97 HB3 -0.09 0.02 0.05 -0.04 3.20 3.13 2ddyA14 HIS 97 HD2 -0.04 -0.02 -0.68 -0.04 6.97 6.18 2ddyA14 HIS 97 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 2ddyA14 PHE 98 H 0.57 0.19 0.10 -0.55 8.34 8.64 2ddyA14 PHE 98 HA 0.17 0.19 1.07 -0.75 4.62 5.29 2ddyA14 PHE 98 HB2 -0.16 -0.07 -0.16 -0.04 3.15 2.72 2ddyA14 PHE 98 HB3 -0.12 0.11 -0.04 -0.04 3.06 2.97 2ddyA14 PHE 98 HD2 -0.46 -0.01 -0.28 -0.04 7.28 6.49 2ddyA14 PHE 98 HE2 -0.38 0.04 -0.43 -0.04 7.38 6.57 2ddyA14 PHE 98 HZ -0.34 0.03 -0.16 -0.04 7.32 6.82 2ddyA14 ASP 99 H 0.16 0.68 0.33 -0.55 8.40 9.03 2ddyA14 ASP 99 HA -0.30 0.26 1.03 -0.75 4.63 4.86 2ddyA14 ASP 99 HB2 -0.38 0.22 0.30 -0.04 2.71 2.81 2ddyA14 ASP 99 HB3 -0.08 -0.08 0.19 -0.04 2.70 2.69 2ddyA14 GLU 100 H 0.22 0.62 0.04 -0.55 8.60 8.93 2ddyA14 GLU 100 HA 0.78 0.08 0.34 -0.75 4.29 4.73 2ddyA14 GLU 100 HB2 0.34 0.06 -0.22 -0.04 2.09 2.22 2ddyA14 GLU 100 HB3 0.20 -0.03 -0.30 -0.04 1.99 1.82 2ddyA14 GLU 100 HG2 0.32 -0.09 0.09 -0.04 2.34 2.63 2ddyA14 GLU 100 HG3 0.34 0.03 0.02 -0.04 2.34 2.69 2ddyA14 ASP 101 H 0.10 0.03 -0.46 -0.55 8.40 7.51 2ddyA14 ASP 101 HA 0.04 0.09 0.34 -0.75 4.63 4.35 2ddyA14 ASP 101 HB2 0.02 -0.10 0.10 -0.04 2.71 2.70 2ddyA14 ASP 101 HB3 -0.02 0.01 -0.09 -0.04 2.70 2.56 2ddyA14 GLU 102 H -0.10 0.46 -0.55 -0.55 8.60 7.86 2ddyA14 GLU 102 HA -0.25 0.02 0.54 -0.75 4.29 3.85 2ddyA14 GLU 102 HB2 -0.72 0.13 0.17 -0.04 2.09 1.63 2ddyA14 GLU 102 HB3 -0.58 -0.02 0.02 -0.04 1.99 1.37 2ddyA14 GLU 102 HG2 -0.11 -0.13 -0.08 -0.04 2.34 1.98 2ddyA14 GLU 102 HG3 -0.09 0.07 0.18 -0.04 2.34 2.45 2ddyA14 ARG 103 H -0.23 0.24 0.19 -0.55 8.46 8.12 2ddyA14 ARG 103 HA -0.14 0.05 0.28 -0.75 4.34 3.77 2ddyA14 ARG 103 HB2 -0.14 -0.03 0.20 -0.04 1.90 1.89 2ddyA14 ARG 103 HB3 -0.09 -0.05 0.01 -0.04 1.80 1.62 2ddyA14 ARG 103 HG2 -0.04 -0.00 0.03 -0.04 1.67 1.61 2ddyA14 ARG 103 HG3 -0.04 0.01 0.07 -0.04 1.67 1.68 2ddyA14 ARG 103 HD2 -0.04 0.03 0.06 -0.04 3.22 3.23 2ddyA14 ARG 103 HD3 -0.08 0.03 0.14 -0.04 3.22 3.26 2ddyA14 TRP 104 H 0.06 0.08 0.24 -0.55 7.97 7.81 2ddyA14 TRP 104 HA 0.11 0.27 0.81 -0.75 4.62 5.05 2ddyA14 TRP 104 HB2 0.06 -0.11 0.13 -0.04 3.23 3.27 2ddyA14 TRP 104 HB3 0.20 -0.07 0.01 -0.04 3.23 3.33 2ddyA14 TRP 104 HD1 0.11 -0.07 0.06 -0.04 7.22 7.29 2ddyA14 TRP 104 HE1 0.10 0.23 -0.14 -0.04 10.20 10.35 2ddyA14 TRP 104 HE3 0.16 0.03 -0.18 -0.04 7.59 7.55 2ddyA14 TRP 104 HZ2 0.11 0.01 0.02 -0.04 7.44 7.53 2ddyA14 TRP 104 HZ3 0.05 -0.02 -0.23 -0.04 7.13 6.89 2ddyA14 TRP 104 HH2 0.10 -0.04 -0.16 -0.04 7.19 7.05 2ddyA14 THR 105 H 0.31 0.71 0.34 -0.55 8.28 9.09 2ddyA14 THR 105 HA 0.10 0.24 0.84 -0.75 4.39 4.82 2ddyA14 THR 105 HB 0.05 0.10 -0.10 -0.04 4.32 4.33 2ddyA14 THR 105 HG23 0.10 -0.03 -0.48 -0.04 1.22 0.76 2ddyA14 ASP 106 H 0.07 0.25 0.04 -0.55 8.40 8.22 2ddyA14 ASP 106 HA 0.11 0.03 0.57 -0.75 4.63 4.59 2ddyA14 ASP 106 HB2 0.02 0.06 0.15 -0.04 2.71 2.91 2ddyA14 ASP 106 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 2ddyA14 GLY 107 H 0.14 0.24 -0.60 -0.55 8.43 7.67 2ddyA14 GLY 107 HA2 0.12 0.07 0.27 -0.51 4.01 3.96 2ddyA14 GLY 107 HA3 0.11 0.17 0.51 -0.51 4.01 4.28 2ddyA14 SER 108 H 0.06 -0.03 -0.07 -0.55 8.46 7.87 2ddyA14 SER 108 HA 0.03 0.28 0.84 -0.75 4.49 4.88 2ddyA14 SER 108 HB2 0.03 -0.12 -0.08 -0.04 3.95 3.74 2ddyA14 SER 108 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 2ddyA14 SER 109 H 0.03 0.04 -0.03 -0.55 8.46 7.95 2ddyA14 SER 109 HA 0.01 0.09 0.34 -0.75 4.49 4.17 2ddyA14 SER 109 HB2 0.00 -0.01 -0.26 -0.04 3.95 3.64 2ddyA14 SER 109 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.87 2ddyA14 LEU 110 H -0.00 0.12 0.16 -0.55 8.37 8.11 2ddyA14 LEU 110 HA -0.04 0.20 0.72 -0.75 4.35 4.47 2ddyA14 LEU 110 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.58 2ddyA14 LEU 110 HB3 -0.04 0.03 0.06 -0.04 1.64 1.65 2ddyA14 LEU 110 HG -0.02 -0.03 -0.17 -0.04 1.64 1.38 2ddyA14 LEU 110 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.87 2ddyA14 LEU 110 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 2ddyA14 GLY 111 H -0.07 0.23 0.20 -0.55 8.43 8.24 2ddyA14 GLY 111 HA2 -0.10 0.05 0.33 -0.51 4.01 3.78 2ddyA14 GLY 111 HA3 -0.04 0.11 0.63 -0.51 4.01 4.21 2ddyA14 ILE 112 H -0.12 0.83 0.27 -0.55 8.25 8.68 2ddyA14 ILE 112 HA -0.02 0.12 0.79 -0.75 4.18 4.32 2ddyA14 ILE 112 HB -0.63 0.09 -0.00 -0.04 1.89 1.31 2ddyA14 ILE 112 HG12 -0.30 0.01 -0.08 -0.04 1.49 1.08 2ddyA14 ILE 112 HG13 -0.41 -0.01 -0.09 -0.04 1.21 0.66 2ddyA14 ILE 112 HG23 0.13 -0.00 -0.17 -0.04 0.93 0.84 2ddyA14 ILE 112 HD13 -0.12 0.02 -0.11 -0.04 0.88 0.63 2ddyA14 ASN 113 H 0.15 0.27 0.12 -0.55 8.53 8.53 2ddyA14 ASN 113 HA 0.25 0.12 0.55 -0.75 4.76 4.93 2ddyA14 ASN 113 HB2 0.19 0.31 0.20 -0.04 2.88 3.54 2ddyA14 ASN 113 HB3 0.26 -0.05 0.22 -0.04 2.79 3.18 2ddyA14 ASN 113 HD21 0.24 0.66 -0.30 -0.04 7.03 7.59 2ddyA14 ASN 113 HD22 0.28 0.09 -0.17 -0.04 7.74 7.90 2ddyA14 PHE 114 H 0.45 0.66 0.45 -0.55 8.34 9.35 2ddyA14 PHE 114 HA 0.21 0.09 0.39 -0.75 4.62 4.56 2ddyA14 PHE 114 HB2 0.18 0.01 0.05 -0.04 3.15 3.35 2ddyA14 PHE 114 HB3 0.03 0.03 0.00 -0.04 3.06 3.08 2ddyA14 PHE 114 HD2 -0.62 0.03 -0.21 -0.04 7.28 6.44 2ddyA14 PHE 114 HE2 -1.00 0.03 -0.11 -0.04 7.38 6.26 2ddyA14 PHE 114 HZ -1.08 0.04 -0.10 -0.04 7.32 6.14 2ddyA14 LEU 115 H 0.29 0.07 -0.28 -0.55 8.37 7.91 2ddyA14 LEU 115 HA 0.13 0.11 0.34 -0.75 4.35 4.18 2ddyA14 LEU 115 HB2 0.21 0.02 0.02 -0.04 1.64 1.85 2ddyA14 LEU 115 HB3 0.29 0.03 -0.05 -0.04 1.64 1.87 2ddyA14 LEU 115 HG 0.21 -0.03 -0.08 -0.04 1.64 1.70 2ddyA14 LEU 115 HD13 0.11 0.00 0.01 -0.04 0.93 1.01 2ddyA14 LEU 115 HD23 0.12 0.03 -0.09 -0.04 0.89 0.92 2ddyA14 TYR 116 H 0.31 0.04 -0.33 -0.55 8.29 7.76 2ddyA14 TYR 116 HA -0.34 0.07 0.33 -0.75 4.56 3.87 2ddyA14 TYR 116 HB2 0.05 -0.05 0.06 -0.04 3.06 3.08 2ddyA14 TYR 116 HB3 0.05 0.11 0.08 -0.04 2.98 3.18 2ddyA14 TYR 116 HD2 -0.09 0.06 -0.26 -0.04 7.15 6.82 2ddyA14 TYR 116 HE2 -0.03 0.10 -0.08 -0.04 6.85 6.80 2ddyA14 ALA 117 H 0.21 0.39 -0.28 -0.55 8.40 8.17 2ddyA14 ALA 117 HA 0.11 0.08 0.29 -0.75 4.34 4.07 2ddyA14 ALA 117 HB3 0.18 0.01 -0.01 -0.04 1.41 1.55 2ddyA14 ALA 118 H -0.25 0.68 -0.15 -0.55 8.40 8.14 2ddyA14 ALA 118 HA -0.08 -0.01 0.35 -0.75 4.34 3.85 2ddyA14 ALA 118 HB3 -0.42 0.00 0.03 -0.04 1.41 0.98 2ddyA14 THR 119 H 0.04 0.73 -0.12 -0.55 8.28 8.38 2ddyA14 THR 119 HA 0.27 0.01 0.18 -0.75 4.39 4.10 2ddyA14 THR 119 HB 0.00 0.03 0.05 -0.04 4.32 4.37 2ddyA14 THR 119 HG23 0.24 -0.00 -0.10 -0.04 1.22 1.33 2ddyA14 HIS 120 H 0.06 0.56 -0.32 -0.55 8.41 8.17 2ddyA14 HIS 120 HA -0.02 -0.03 0.40 -0.75 4.63 4.23 2ddyA14 HIS 120 HB2 -0.06 0.01 0.03 -0.04 3.26 3.21 2ddyA14 HIS 120 HB3 0.01 0.10 0.12 -0.04 3.20 3.38 2ddyA14 HIS 120 HD2 0.03 -0.03 -0.49 -0.04 6.97 6.44 2ddyA14 HIS 120 HE1 0.18 0.15 -0.24 -0.04 7.75 7.80 2ddyA14 GLU 121 H 0.07 0.46 -0.14 -0.55 8.60 8.44 2ddyA14 GLU 121 HA 0.12 0.01 0.28 -0.75 4.29 3.94 2ddyA14 GLU 121 HB2 0.02 0.06 0.11 -0.04 2.09 2.24 2ddyA14 GLU 121 HB3 -0.17 -0.06 -0.05 -0.04 1.99 1.67 2ddyA14 GLU 121 HG2 -0.11 0.01 -0.03 -0.04 2.34 2.17 2ddyA14 GLU 121 HG3 -0.47 -0.05 -0.13 -0.04 2.34 1.66 2ddyA14 LEU 122 H -0.07 0.80 -0.08 -0.55 8.37 8.47 2ddyA14 LEU 122 HA -0.18 0.03 0.39 -0.75 4.35 3.84 2ddyA14 LEU 122 HB2 -0.15 0.10 -0.08 -0.04 1.64 1.47 2ddyA14 LEU 122 HB3 -0.47 0.00 -0.09 -0.04 1.64 1.04 2ddyA14 LEU 122 HG -0.23 -0.01 -0.11 -0.04 1.64 1.25 2ddyA14 LEU 122 HD13 -0.16 0.00 -0.07 -0.04 0.93 0.67 2ddyA14 LEU 122 HD23 -0.10 -0.05 -0.09 -0.04 0.89 0.61 2ddyA14 GLY 123 H -0.33 0.54 -0.26 -0.55 8.43 7.82 2ddyA14 GLY 123 HA2 -1.87 0.03 0.48 -0.51 4.01 2.15 2ddyA14 GLY 123 HA3 -0.40 0.11 0.30 -0.51 4.01 3.51 2ddyA14 HIS 124 H -0.36 0.40 -0.39 -0.55 8.41 7.51 2ddyA14 HIS 124 HA -0.18 -0.11 0.60 -0.75 4.63 4.18 2ddyA14 HIS 124 HB2 -0.16 0.14 0.04 -0.04 3.26 3.25 2ddyA14 HIS 124 HB3 -0.15 -0.01 -0.13 -0.04 3.20 2.86 2ddyA14 HIS 124 HD2 -0.05 -0.04 -0.06 -0.04 6.97 6.77 2ddyA14 HIS 124 HE1 -0.78 -0.03 -0.27 -0.04 7.75 6.62 2ddyA14 SER 125 H -0.10 0.41 -0.04 -0.55 8.46 8.18 2ddyA14 SER 125 HA 0.09 0.06 0.46 -0.75 4.49 4.35 2ddyA14 SER 125 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 2ddyA14 SER 125 HB3 -0.05 0.00 0.11 -0.04 3.93 3.95 2ddyA14 LEU 126 H -0.29 0.62 -0.19 -0.55 8.37 7.96 2ddyA14 LEU 126 HA 0.28 0.01 0.49 -0.75 4.35 4.38 2ddyA14 LEU 126 HB2 -0.69 0.10 0.12 -0.04 1.64 1.14 2ddyA14 LEU 126 HB3 -0.33 0.02 -0.03 -0.04 1.64 1.26 2ddyA14 LEU 126 HG 0.06 -0.02 -0.06 -0.04 1.64 1.58 2ddyA14 LEU 126 HD13 0.33 0.00 -0.01 -0.04 0.93 1.21 2ddyA14 LEU 126 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 2ddyA14 GLY 127 H -0.18 0.26 -0.38 -0.55 8.43 7.58 2ddyA14 GLY 127 HA2 -0.14 0.09 0.34 -0.51 4.01 3.79 2ddyA14 GLY 127 HA3 -0.18 -0.05 0.86 -0.51 4.01 4.13 2ddyA14 MET 128 H -0.10 0.42 0.20 -0.55 8.47 8.44 2ddyA14 MET 128 HA 0.07 0.24 0.78 -0.75 4.52 4.86 2ddyA14 MET 128 HB2 -0.00 0.10 0.08 -0.04 2.15 2.28 2ddyA14 MET 128 HB3 0.10 0.08 0.01 -0.04 2.03 2.17 2ddyA14 MET 128 HG2 0.44 -0.08 -0.01 -0.04 2.63 2.93 2ddyA14 MET 128 HG3 0.18 -0.01 -0.03 -0.04 2.56 2.66 2ddyA14 MET 128 HE3 0.14 0.00 -0.35 -0.04 2.10 1.85 2ddyA14 GLY 129 H 0.04 0.02 0.03 -0.55 8.43 7.98 2ddyA14 GLY 129 HA2 0.07 0.03 0.32 -0.51 4.01 3.92 2ddyA14 GLY 129 HA3 0.06 0.19 0.63 -0.51 4.01 4.38 2ddyA14 HIS 130 H 0.16 0.13 0.17 -0.55 8.41 8.32 2ddyA14 HIS 130 HA 0.11 0.11 0.58 -0.75 4.63 4.67 2ddyA14 HIS 130 HB2 0.05 -0.02 0.14 -0.04 3.26 3.40 2ddyA14 HIS 130 HB3 0.05 0.03 0.15 -0.04 3.20 3.39 2ddyA14 HIS 130 HD2 0.11 0.09 0.13 -0.04 6.97 7.25 2ddyA14 HIS 130 HE1 -0.04 -0.04 0.03 -0.04 7.75 7.66 2ddyA14 SER 131 H 0.15 0.40 0.17 -0.55 8.46 8.63 2ddyA14 SER 131 HA 0.04 0.17 0.56 -0.75 4.49 4.51 2ddyA14 SER 131 HB2 0.07 0.13 -0.25 -0.04 3.95 3.86 2ddyA14 SER 131 HB3 0.07 -0.11 -0.10 -0.04 3.93 3.74 2ddyA14 SER 132 H -0.01 0.20 -0.07 -0.55 8.46 8.03 2ddyA14 SER 132 HA 0.03 0.13 0.67 -0.75 4.49 4.56 2ddyA14 SER 132 HB2 -0.06 0.07 -0.16 -0.04 3.95 3.76 2ddyA14 SER 132 HB3 -0.09 0.01 0.10 -0.04 3.93 3.91 2ddyA14 ASP 133 H 0.09 0.33 0.07 -0.55 8.40 8.33 2ddyA14 ASP 133 HA -0.00 0.26 0.48 -0.75 4.63 4.62 2ddyA14 ASP 133 HB2 0.01 0.06 -0.10 -0.04 2.71 2.63 2ddyA14 ASP 133 HB3 0.02 -0.16 0.04 -0.04 2.70 2.56 2ddyA14 PRO 134 HA -0.38 0.15 0.55 -0.51 4.44 4.25 2ddyA14 PRO 134 HB2 -0.14 0.05 0.09 -0.04 2.28 2.24 2ddyA14 PRO 134 HB3 -0.14 0.05 0.12 -0.04 2.02 2.01 2ddyA14 PRO 134 HG2 -0.05 0.05 0.04 -0.04 2.03 2.03 2ddyA14 PRO 134 HG3 -0.05 0.09 0.07 -0.04 2.03 2.10 2ddyA14 PRO 134 HD2 -0.03 0.11 0.23 -0.04 3.68 3.95 2ddyA14 PRO 134 HD3 -0.03 0.20 0.15 -0.04 3.65 3.92 2ddyA14 ASN 135 H -0.04 0.06 -0.27 -0.55 8.53 7.73 2ddyA14 ASN 135 HA -0.00 0.25 0.72 -0.75 4.76 4.98 2ddyA14 ASN 135 HB2 -0.01 -0.02 0.02 -0.04 2.88 2.82 2ddyA14 ASN 135 HB3 0.01 -0.03 0.09 -0.04 2.79 2.81 2ddyA14 ASN 135 HD21 -0.03 -0.06 -0.26 -0.04 7.03 6.63 2ddyA14 ASN 135 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.72 2ddyA14 ALA 136 H 0.02 0.41 -0.27 -0.55 8.40 8.01 2ddyA14 ALA 136 HA 0.03 -0.04 0.70 -0.75 4.34 4.27 2ddyA14 ALA 136 HB3 0.07 0.06 0.04 -0.04 1.41 1.54 2ddyA14 VAL 137 H -0.00 0.25 0.13 -0.55 8.24 8.07 2ddyA14 VAL 137 HA -0.01 0.16 0.49 -0.75 4.13 4.01 2ddyA14 VAL 137 HB -0.44 0.08 0.00 -0.04 2.12 1.72 2ddyA14 VAL 137 HG13 -0.21 -0.01 -0.02 -0.04 0.97 0.68 2ddyA14 VAL 137 HG23 -0.10 0.01 -0.09 -0.04 0.95 0.73 2ddyA14 MET 138 H 0.02 -0.05 -0.28 -0.55 8.47 7.61 2ddyA14 MET 138 HA -0.23 0.16 0.36 -0.75 4.52 4.06 2ddyA14 MET 138 HB2 0.08 -0.14 -0.07 -0.04 2.15 1.98 2ddyA14 MET 138 HB3 0.23 -0.09 0.08 -0.04 2.03 2.21 2ddyA14 MET 138 HG2 -0.02 -0.14 -0.08 -0.04 2.63 2.35 2ddyA14 MET 138 HG3 0.06 0.17 -0.09 -0.04 2.56 2.66 2ddyA14 MET 138 HE3 -0.50 0.05 -0.12 -0.04 2.10 1.49 2ddyA14 TYR 139 H 0.25 0.21 -0.73 -0.55 8.29 7.47 2ddyA14 TYR 139 HA 0.02 -0.03 0.35 -0.75 4.56 4.14 2ddyA14 TYR 139 HB2 0.05 -0.01 0.14 -0.04 3.06 3.20 2ddyA14 TYR 139 HB3 0.09 0.05 0.06 -0.04 2.98 3.14 2ddyA14 TYR 139 HD2 0.03 -0.08 -0.08 -0.04 7.15 6.97 2ddyA14 TYR 139 HE2 0.02 -0.14 -0.15 -0.04 6.85 6.54 2ddyA14 PRO 140 HA -0.17 0.14 0.54 -0.51 4.44 4.44 2ddyA14 PRO 140 HB2 -0.23 -0.08 0.08 -0.04 2.28 2.01 2ddyA14 PRO 140 HB3 -0.26 0.06 0.16 -0.04 2.02 1.93 2ddyA14 PRO 140 HG2 -0.32 -0.01 -0.00 -0.04 2.03 1.65 2ddyA14 PRO 140 HG3 -0.22 0.04 0.09 -0.04 2.03 1.89 2ddyA14 PRO 140 HD2 -0.31 0.00 0.19 -0.04 3.68 3.52 2ddyA14 PRO 140 HD3 -0.18 0.21 0.26 -0.04 3.65 3.90 2ddyA14 THR 141 H -0.20 0.02 0.12 -0.55 8.28 7.67 2ddyA14 THR 141 HA -0.11 -0.03 0.28 -0.75 4.39 3.77 2ddyA14 THR 141 HB -0.15 -0.04 -0.06 -0.04 4.32 4.03 2ddyA14 THR 141 HG23 -0.12 0.08 -0.07 -0.04 1.22 1.07 2ddyA14 TYR 142 H 0.08 0.19 0.15 -0.55 8.29 8.16 2ddyA14 TYR 142 HA 0.03 0.15 0.57 -0.75 4.56 4.57 2ddyA14 TYR 142 HB2 -0.05 -0.07 -0.03 -0.04 3.06 2.86 2ddyA14 TYR 142 HB3 -0.03 0.03 0.01 -0.04 2.98 2.94 2ddyA14 TYR 142 HD2 -0.08 -0.03 -0.02 -0.04 7.15 6.98 2ddyA14 TYR 142 HE2 -0.25 -0.06 0.00 -0.04 6.85 6.50 2ddyA14 GLY 143 H 0.39 0.14 -0.13 -0.55 8.43 8.29 2ddyA14 GLY 143 HA2 0.13 0.14 0.56 -0.51 4.01 4.33 2ddyA14 GLY 143 HA3 0.25 -0.01 0.29 -0.51 4.01 4.03 2ddyA14 ASN 144 H -0.02 0.13 0.11 -0.55 8.53 8.20 2ddyA14 ASN 144 HA 0.01 0.06 0.40 -0.75 4.76 4.48 2ddyA14 ASN 144 HB2 -0.13 -0.05 0.23 -0.04 2.88 2.89 2ddyA14 ASN 144 HB3 -0.07 0.15 0.19 -0.04 2.79 3.01 2ddyA14 ASN 144 HD21 -0.02 -0.05 0.05 -0.04 7.03 6.96 2ddyA14 ASN 144 HD22 -0.02 0.00 0.03 -0.04 7.74 7.72 2ddyA14 GLY 145 H -0.00 0.08 0.01 -0.55 8.43 7.97 2ddyA14 GLY 145 HA2 0.21 0.06 0.20 -0.51 4.01 3.98 2ddyA14 GLY 145 HA3 0.14 -0.05 0.28 -0.51 4.01 3.87 2ddyA14 ASP 146 H 0.21 0.06 0.01 -0.55 8.40 8.13 2ddyA14 ASP 146 HA 0.15 0.20 0.28 -0.75 4.63 4.51 2ddyA14 ASP 146 HB2 0.16 0.35 0.38 -0.04 2.71 3.56 2ddyA14 ASP 146 HB3 0.32 -0.07 0.11 -0.04 2.70 3.02 2ddyA14 PRO 147 HA 0.34 0.07 0.57 -0.51 4.44 4.92 2ddyA14 PRO 147 HB2 0.08 -0.04 0.24 -0.04 2.28 2.53 2ddyA14 PRO 147 HB3 0.04 0.01 0.17 -0.04 2.02 2.20 2ddyA14 PRO 147 HG2 -0.02 0.12 0.07 -0.04 2.03 2.15 2ddyA14 PRO 147 HG3 -0.10 0.09 0.09 -0.04 2.03 2.06 2ddyA14 PRO 147 HD2 0.06 0.22 0.14 -0.04 3.68 4.07 2ddyA14 PRO 147 HD3 0.06 0.06 0.16 -0.04 3.65 3.89 2ddyA14 GLN 148 H 0.27 0.13 -0.84 -0.55 8.47 7.49 2ddyA14 GLN 148 HA 0.14 0.13 0.71 -0.75 4.36 4.59 2ddyA14 GLN 148 HB2 0.09 -0.05 -0.09 -0.04 2.15 2.07 2ddyA14 GLN 148 HB3 0.07 0.08 -0.11 -0.04 2.02 2.02 2ddyA14 GLN 148 HG2 0.05 0.05 -0.12 -0.04 2.40 2.33 2ddyA14 GLN 148 HG3 0.07 0.03 -0.14 -0.04 2.39 2.30 2ddyA14 GLN 148 HE21 0.04 -0.10 -0.27 -0.04 6.97 6.59 2ddyA14 GLN 148 HE22 0.02 0.17 -0.07 -0.04 7.69 7.77 2ddyA14 ASN 149 H 0.16 0.07 -0.00 -0.55 8.53 8.20 2ddyA14 ASN 149 HA -0.10 0.10 0.58 -0.75 4.76 4.58 2ddyA14 ASN 149 HB2 -0.05 0.04 0.10 -0.04 2.88 2.92 2ddyA14 ASN 149 HB3 -0.01 0.14 -0.14 -0.04 2.79 2.73 2ddyA14 ASN 149 HD21 0.02 0.02 -0.10 -0.04 7.03 6.93 2ddyA14 ASN 149 HD22 0.01 0.07 -0.16 -0.04 7.74 7.62 2ddyA14 PHE 150 H 0.42 0.28 0.19 -0.55 8.34 8.68 2ddyA14 PHE 150 HA 0.06 0.06 0.49 -0.75 4.62 4.48 2ddyA14 PHE 150 HB2 -0.02 0.04 -0.01 -0.04 3.15 3.12 2ddyA14 PHE 150 HB3 0.24 0.05 0.12 -0.04 3.06 3.44 2ddyA14 PHE 150 HD2 0.00 0.14 -0.15 -0.04 7.28 7.23 2ddyA14 PHE 150 HE2 -0.08 -0.02 -0.20 -0.04 7.38 7.04 2ddyA14 PHE 150 HZ -0.08 0.05 -0.15 -0.04 7.32 7.10 2ddyA14 LYS 151 H -1.64 -0.04 -0.23 -0.55 8.42 5.96 2ddyA14 LYS 151 HA -0.67 0.02 0.22 -0.75 4.32 3.12 2ddyA14 LYS 151 HB2 -0.18 0.21 0.03 -0.04 1.87 1.89 2ddyA14 LYS 151 HB3 -0.17 0.03 0.07 -0.04 1.79 1.67 2ddyA14 LYS 151 HG2 -0.16 0.04 0.00 -0.04 1.46 1.30 2ddyA14 LYS 151 HG3 -0.24 -0.01 0.05 -0.04 1.46 1.23 2ddyA14 LYS 151 HD2 -0.47 -0.09 -0.05 -0.04 1.69 1.03 2ddyA14 LYS 151 HD3 -0.24 0.09 -0.14 -0.04 1.68 1.35 2ddyA14 LYS 151 HE2 -0.17 0.02 -0.01 -0.04 2.99 2.79 2ddyA14 LYS 151 HE3 -0.16 -0.01 -0.01 -0.04 2.99 2.76 2ddyA14 LEU 152 H -0.19 0.27 0.06 -0.55 8.37 7.96 2ddyA14 LEU 152 HA -0.04 -0.04 0.41 -0.75 4.35 3.92 2ddyA14 LEU 152 HB2 -0.23 0.10 0.12 -0.04 1.64 1.60 2ddyA14 LEU 152 HB3 -0.28 -0.11 -0.04 -0.04 1.64 1.17 2ddyA14 LEU 152 HG -0.29 -0.07 -0.07 -0.04 1.64 1.17 2ddyA14 LEU 152 HD13 -0.27 0.01 -0.03 -0.04 0.93 0.60 2ddyA14 LEU 152 HD23 -0.94 0.03 -0.10 -0.04 0.89 -0.17 2ddyA14 SER 153 H -0.00 0.34 0.24 -0.55 8.46 8.48 2ddyA14 SER 153 HA -0.03 0.24 0.30 -0.75 4.49 4.26 2ddyA14 SER 153 HB2 -0.00 -0.35 0.30 -0.04 3.95 3.86 2ddyA14 SER 153 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 2ddyA14 GLN 154 H -0.02 -0.07 0.13 -0.55 8.47 7.96 2ddyA14 GLN 154 HA -0.03 0.26 0.78 -0.75 4.36 4.61 2ddyA14 GLN 154 HB2 -0.01 -0.10 0.07 -0.04 2.15 2.07 2ddyA14 GLN 154 HB3 -0.01 0.08 -0.01 -0.04 2.02 2.05 2ddyA14 GLN 154 HG2 -0.01 0.05 -0.01 -0.04 2.40 2.40 2ddyA14 GLN 154 HG3 -0.02 0.19 -0.27 -0.04 2.39 2.25 2ddyA14 GLN 154 HE21 -0.01 0.09 -0.08 -0.04 6.97 6.92 2ddyA14 GLN 154 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 2ddyA14 ASP 155 H -0.00 0.16 0.12 -0.55 8.40 8.13 2ddyA14 ASP 155 HA 0.02 0.18 0.31 -0.75 4.63 4.39 2ddyA14 ASP 155 HB2 0.04 0.16 -0.02 -0.04 2.71 2.85 2ddyA14 ASP 155 HB3 0.02 -0.01 0.11 -0.04 2.70 2.79 2ddyA14 ASP 156 H -0.05 -0.10 -0.47 -0.55 8.40 7.23 2ddyA14 ASP 156 HA -0.05 0.17 0.38 -0.75 4.63 4.37 2ddyA14 ASP 156 HB2 -0.18 -0.14 -0.05 -0.04 2.71 2.30 2ddyA14 ASP 156 HB3 -0.45 0.18 -0.11 -0.04 2.70 2.29 2ddyA14 ILE 157 H -0.11 0.05 -0.30 -0.55 8.25 7.34 2ddyA14 ILE 157 HA -0.10 0.11 0.31 -0.75 4.18 3.74 2ddyA14 ILE 157 HB -0.06 0.02 0.01 -0.04 1.89 1.82 2ddyA14 ILE 157 HG12 -0.08 0.07 -0.02 -0.04 1.49 1.42 2ddyA14 ILE 157 HG13 -0.11 0.05 -0.01 -0.04 1.21 1.09 2ddyA14 ILE 157 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.75 2ddyA14 ILE 157 HD13 -0.17 0.00 -0.18 -0.04 0.88 0.49 2ddyA14 LYS 158 H -0.01 0.64 -0.17 -0.55 8.42 8.32 2ddyA14 LYS 158 HA 0.03 0.06 0.38 -0.75 4.32 4.03 2ddyA14 LYS 158 HB2 0.01 -0.06 -0.00 -0.04 1.87 1.78 2ddyA14 LYS 158 HB3 0.03 0.02 -0.03 -0.04 1.79 1.77 2ddyA14 LYS 158 HG2 0.05 0.09 -0.16 -0.04 1.46 1.40 2ddyA14 LYS 158 HG3 0.03 -0.14 0.06 -0.04 1.46 1.37 2ddyA14 LYS 158 HD2 0.03 0.17 0.01 -0.04 1.69 1.86 2ddyA14 LYS 158 HD3 0.03 -0.13 -0.12 -0.04 1.68 1.42 2ddyA14 LYS 158 HE2 0.07 0.05 -0.08 -0.04 2.99 2.99 2ddyA14 LYS 158 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.93 2ddyA14 GLY 159 H 0.05 0.18 -0.53 -0.55 8.43 7.58 2ddyA14 GLY 159 HA2 0.10 0.05 0.38 -0.51 4.01 4.03 2ddyA14 GLY 159 HA3 0.14 0.06 0.32 -0.51 4.01 4.01 2ddyA14 ILE 160 H 0.11 0.63 0.01 -0.55 8.25 8.45 2ddyA14 ILE 160 HA 0.29 0.05 0.29 -0.75 4.18 4.05 2ddyA14 ILE 160 HB 0.01 -0.00 0.15 -0.04 1.89 2.01 2ddyA14 ILE 160 HG12 0.25 -0.00 0.01 -0.04 1.49 1.71 2ddyA14 ILE 160 HG13 -0.03 -0.01 -0.03 -0.04 1.21 1.10 2ddyA14 ILE 160 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.71 2ddyA14 ILE 160 HD13 0.35 0.00 -0.06 -0.04 0.88 1.13 2ddyA14 GLN 161 H 0.07 0.79 -0.08 -0.55 8.47 8.70 2ddyA14 GLN 161 HA 0.10 0.01 0.32 -0.75 4.36 4.03 2ddyA14 GLN 161 HB2 0.04 0.08 0.07 -0.04 2.15 2.30 2ddyA14 GLN 161 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 2ddyA14 GLN 161 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 2ddyA14 GLN 161 HG3 0.01 -0.09 -0.05 -0.04 2.39 2.22 2ddyA14 GLN 161 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 2ddyA14 GLN 161 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 2ddyA14 LYS 162 H 0.10 0.33 -0.65 -0.55 8.42 7.64 2ddyA14 LYS 162 HA 0.05 0.02 0.52 -0.75 4.32 4.16 2ddyA14 LYS 162 HB2 0.06 -0.02 -0.00 -0.04 1.87 1.86 2ddyA14 LYS 162 HB3 0.08 0.09 0.14 -0.04 1.79 2.05 2ddyA14 LYS 162 HG2 0.04 0.02 -0.09 -0.04 1.46 1.39 2ddyA14 LYS 162 HG3 0.03 -0.01 0.07 -0.04 1.46 1.51 2ddyA14 LYS 162 HD2 0.07 -0.05 -0.08 -0.04 1.69 1.59 2ddyA14 LYS 162 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.57 2ddyA14 LYS 162 HE2 0.04 0.23 -0.01 -0.04 2.99 3.21 2ddyA14 LYS 162 HE3 0.06 -0.12 -0.06 -0.04 2.99 2.83 2ddyA14 LEU 163 H 0.15 0.29 -0.18 -0.55 8.37 8.09 2ddyA14 LEU 163 HA -0.00 0.14 0.68 -0.75 4.35 4.41 2ddyA14 LEU 163 HB2 0.28 0.00 0.10 -0.04 1.64 1.99 2ddyA14 LEU 163 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.51 2ddyA14 LEU 163 HG 0.11 -0.02 -0.09 -0.04 1.64 1.61 2ddyA14 LEU 163 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 2ddyA14 LEU 163 HD23 0.07 0.03 -0.07 -0.04 0.89 0.88 2ddyA14 TYR 164 H 0.31 0.65 0.13 -0.55 8.29 8.83 2ddyA14 TYR 164 HA 0.04 0.14 0.64 -0.75 4.56 4.64 2ddyA14 TYR 164 HB2 0.06 0.07 0.03 -0.04 3.06 3.17 2ddyA14 TYR 164 HB3 0.05 -0.05 0.14 -0.04 2.98 3.08 2ddyA14 TYR 164 HD2 0.08 0.03 0.01 -0.04 7.15 7.23 2ddyA14 TYR 164 HE2 0.11 -0.01 -0.08 -0.04 6.85 6.82 2ddyA14 GLY 165 H 0.09 0.14 -0.61 -0.55 8.43 7.51 2ddyA14 GLY 165 HA2 0.06 0.04 0.57 -0.51 4.01 4.17 2ddyA14 GLY 165 HA3 0.07 -0.02 0.36 -0.51 4.01 3.91 2ddyA14 LYS 166 H 0.05 0.42 0.23 -0.55 8.42 8.56 2ddyA14 LYS 166 HA 0.03 0.18 0.36 -0.75 4.32 4.13 2ddyA14 LYS 166 HB2 0.02 -0.11 -0.00 -0.04 1.87 1.74 2ddyA14 LYS 166 HB3 0.02 -0.08 -0.04 -0.04 1.79 1.64 2ddyA14 LYS 166 HG2 0.01 -0.11 0.06 -0.04 1.46 1.38 2ddyA14 LYS 166 HG3 0.01 0.19 0.26 -0.04 1.46 1.88 2ddyA14 LYS 166 HD2 0.02 0.02 -0.25 -0.04 1.69 1.44 2ddyA14 LYS 166 HD3 0.01 -0.13 -0.04 -0.04 1.68 1.48 2ddyA14 LYS 166 HE2 0.00 0.20 0.06 -0.04 2.99 3.21 2ddyA14 LYS 166 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 2ddyA14 ARG 167 H 0.03 0.06 0.19 -0.55 8.46 8.19 2ddyA14 ARG 167 HA 0.02 0.00 0.34 -0.75 4.34 3.95 2ddyA14 ARG 167 HB2 0.02 -0.02 0.15 -0.04 1.90 2.02 2ddyA14 ARG 167 HB3 0.02 0.01 0.02 -0.04 1.80 1.81 2ddyA14 ARG 167 HG2 0.02 -0.01 0.08 -0.04 1.67 1.71 2ddyA14 ARG 167 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2ddyA14 ARG 167 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 2ddyA14 ARG 167 HD3 0.02 0.11 -0.16 -0.04 3.22 3.15 2ddyA14 SER 168 H 0.02 0.15 0.21 -0.55 8.46 8.29 2ddyA14 SER 168 HA 0.02 0.13 0.70 -0.75 4.49 4.59 2ddyA14 SER 168 HB2 0.04 -0.04 0.01 -0.04 3.95 3.93 2ddyA14 SER 168 HB3 0.04 0.20 -0.17 -0.04 3.93 3.96 2ddyA14 ASN 169 H 0.02 0.16 0.13 -0.55 8.53 8.30 2ddyA14 ASN 169 HA 0.01 0.12 0.81 -0.75 4.76 4.95 2ddyA14 ASN 169 HB2 0.01 -0.05 0.08 -0.04 2.88 2.88 2ddyA14 ASN 169 HB3 0.00 0.06 0.05 -0.04 2.79 2.86 2ddyA14 ASN 169 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 2ddyA14 ASN 169 HD22 -0.00 0.05 -0.04 -0.04 7.74 7.70 2ddyA14 SER 170 H 0.01 0.10 0.15 -0.55 8.46 8.17 2ddyA14 SER 170 HA 0.02 0.12 0.55 -0.75 4.49 4.42 2ddyA14 SER 170 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 2ddyA14 SER 170 HB3 0.01 0.02 -0.03 -0.04 3.93 3.88 2ddyA14 ARG 171 H 0.00 0.26 0.21 -0.55 8.46 8.38 2ddyA14 ARG 171 HA -0.01 0.14 0.80 -0.75 4.34 4.51 2ddyA14 ARG 171 HB2 -0.02 0.01 0.05 -0.04 1.90 1.90 2ddyA14 ARG 171 HB3 -0.01 0.05 -0.15 -0.04 1.80 1.64 2ddyA14 ARG 171 HG2 -0.04 0.00 -0.03 -0.04 1.67 1.56 2ddyA14 ARG 171 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.61 2ddyA14 ARG 171 HD2 -0.03 0.00 -0.51 -0.04 3.22 2.64 2ddyA14 ARG 171 HD3 -0.05 0.08 -0.05 -0.04 3.22 3.15 2ddyA14 LYS 172 H -0.01 0.19 0.07 -0.55 8.42 8.12 2ddyA14 LYS 172 HA -0.01 0.16 0.66 -0.75 4.32 4.38 2ddyA14 LYS 172 HB2 -0.01 -0.01 -0.02 -0.04 1.87 1.80 2ddyA14 LYS 172 HB3 -0.01 0.01 0.09 -0.04 1.79 1.84 2ddyA14 LYS 172 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 2ddyA14 LYS 172 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.42 2ddyA14 LYS 172 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2ddyA14 LYS 172 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2ddyA14 LYS 172 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 2ddyA14 LYS 172 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2ddyA14 LYS 173 H -0.01 0.04 0.08 -0.55 8.42 7.97 2ddyA14 LYS 173 HA -0.03 0.13 -0.01 -0.75 4.32 3.66 2ddyA14 LYS 173 HB2 -0.02 0.03 0.02 -0.04 1.87 1.86 2ddyA14 LYS 173 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 2ddyA14 LYS 173 HG2 -0.04 0.02 -0.01 -0.04 1.46 1.39 2ddyA14 LYS 173 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 2ddyA14 LYS 173 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2ddyA14 LYS 173 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2ddyA14 LYS 173 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2ddyA14 LYS 173 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93