============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 3 0.840 11.165 57.582 12.124 -99.200 -91.000 PHE 27 1.000 13.820 61.845 21.354 -99.200 -91.000 PHE 29 1.000 16.410 57.417 25.711 -99.200 -91.000 PHE 32 1.000 12.509 64.909 25.163 -99.200 -91.000 TRP 33 1.040 11.522 62.754 33.244 -99.200 -91.000 TRP6 33 1.020 10.012 63.487 34.911 -99.200 -91.000 TYR 35 0.840 6.299 59.385 30.663 -99.200 -91.000 TRP 36 1.040 7.922 50.438 28.353 -99.200 -91.000 TRP6 36 1.020 7.720 49.720 26.109 -99.200 -91.000 TRP 47 1.040 1.472 55.295 32.764 -99.200 -91.000 TRP6 47 1.020 1.575 55.131 35.119 -99.200 -91.000 TYR 58 0.840 18.867 56.751 34.469 -99.200 -91.000 TYR 62 0.840 7.656 49.779 37.378 -99.200 -91.000 PHE 70 1.000 3.692 43.736 32.682 -99.200 -91.000 TYR 82 0.840 16.334 47.577 26.848 -99.200 -91.000 TYR 96 0.840 2.508 45.648 26.780 -99.200 -91.000 TYR 97 0.840 0.190 51.633 20.927 -99.200 -91.000 PHE 104 1.000 10.533 74.321 27.281 -99.200 -91.000 HIS 106 0.900 5.201 68.618 28.093 -99.200 -91.000 PHE 107 1.000 2.614 62.111 28.270 -99.200 -91.000 TYR 109 0.840 7.735 63.360 17.396 -99.200 -91.000 TRP 110 1.040 1.805 58.876 21.709 -99.200 -91.000 TRP6 110 1.020 0.929 57.592 23.484 -99.200 -91.000 TYR 129 0.840 -11.508 26.355 3.033 -99.200 -91.000 TYR 154 0.840 -6.780 35.077 11.123 -99.200 -91.000 PHE 155 1.000 -3.768 32.930 19.131 -99.200 -91.000 TRP 163 1.040 -9.309 41.121 -2.765 -99.200 -91.000 TRP6 163 1.020 -10.235 39.103 -3.573 -99.200 -91.000 HIS 173 0.900 -16.224 47.227 0.965 -99.200 -91.000 PHE 175 1.000 -16.731 42.914 5.095 -99.200 -91.000 HIS 180 0.900 -16.288 29.633 15.434 -99.200 -91.000 TYR 184 0.840 -7.784 36.371 16.621 -99.200 -91.000 TRP 197 1.040 -16.687 37.348 -11.838 -99.200 -91.000 TRP6 197 1.020 -18.443 38.789 -12.492 -99.200 -91.000 HIS 208 0.900 -0.822 33.392 10.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nfdH1 GLU 1 HA 0.30 -0.01 0.09 -0.75 4.29 3.92 1nfdH1 GLU 1 HB2 0.10 -0.02 0.06 -0.04 2.09 2.19 1nfdH1 GLU 1 HB3 0.09 -0.02 0.04 -0.04 1.99 2.06 1nfdH1 GLU 1 HG2 0.09 -0.03 -0.28 -0.04 2.34 2.07 1nfdH1 GLU 1 HG3 0.05 -0.04 -0.03 -0.04 2.34 2.28 1nfdH1 VAL 2 H -0.01 0.17 0.11 -0.55 8.24 7.96 1nfdH1 VAL 2 HA 0.03 0.06 0.73 -0.75 4.13 4.19 1nfdH1 VAL 2 HB -1.61 -0.02 0.15 -0.04 2.12 0.60 1nfdH1 VAL 2 HG13 -1.04 -0.04 -0.26 -0.04 0.97 -0.42 1nfdH1 VAL 2 HG23 -0.46 -0.03 -0.02 -0.04 0.95 0.40 1nfdH1 TYR 3 H 0.24 1.16 0.50 -0.55 8.29 9.64 1nfdH1 TYR 3 HA 0.08 0.16 0.97 -0.75 4.56 5.02 1nfdH1 TYR 3 HB2 0.03 0.02 0.03 -0.04 3.06 3.11 1nfdH1 TYR 3 HB3 0.04 -0.07 -0.19 -0.04 2.98 2.72 1nfdH1 TYR 3 HD2 0.04 0.10 -0.45 -0.04 7.15 6.80 1nfdH1 TYR 3 HE2 0.05 -0.03 -0.08 -0.04 6.85 6.75 1nfdH1 LEU 4 H 0.07 0.26 0.05 -0.55 8.37 8.20 1nfdH1 LEU 4 HA 0.10 0.46 0.95 -0.75 4.35 5.11 1nfdH1 LEU 4 HB2 0.09 -0.03 -0.16 -0.04 1.64 1.49 1nfdH1 LEU 4 HB3 0.04 -0.00 -0.04 -0.04 1.64 1.59 1nfdH1 LEU 4 HG 0.06 -0.09 -0.52 -0.04 1.64 1.05 1nfdH1 LEU 4 HD13 -0.03 -0.04 -0.37 -0.04 0.93 0.45 1nfdH1 LEU 4 HD23 0.12 0.04 -0.09 -0.04 0.89 0.92 1nfdH1 VAL 5 H 0.06 0.42 0.13 -0.55 8.24 8.30 1nfdH1 VAL 5 HA 0.09 0.07 1.16 -0.75 4.13 4.70 1nfdH1 VAL 5 HB 0.06 -0.04 0.12 -0.04 2.12 2.22 1nfdH1 VAL 5 HG13 0.07 0.04 -0.08 -0.04 0.97 0.96 1nfdH1 VAL 5 HG23 0.16 0.01 -0.22 -0.04 0.95 0.87 1nfdH1 GLU 6 H 0.09 0.03 0.26 -0.55 8.60 8.45 1nfdH1 GLU 6 HA 0.15 0.24 0.81 -0.75 4.29 4.74 1nfdH1 GLU 6 HB2 0.12 0.26 -0.02 -0.04 2.09 2.41 1nfdH1 GLU 6 HB3 0.27 -0.00 -0.07 -0.04 1.99 2.14 1nfdH1 GLU 6 HG2 0.39 0.15 -0.08 -0.04 2.34 2.76 1nfdH1 GLU 6 HG3 0.10 -0.01 -0.01 -0.04 2.34 2.38 1nfdH1 SER 7 H 0.16 0.68 0.37 -0.55 8.46 9.12 1nfdH1 SER 7 HA 0.06 0.05 0.71 -0.75 4.49 4.56 1nfdH1 SER 7 HB2 0.04 0.00 -0.02 -0.04 3.95 3.93 1nfdH1 SER 7 HB3 0.04 0.08 0.04 -0.04 3.93 4.05 1nfdH1 GLY 8 H 0.03 0.18 0.19 -0.55 8.43 8.28 1nfdH1 GLY 8 HA2 0.01 0.07 0.39 -0.51 4.01 3.96 1nfdH1 GLY 8 HA3 -0.01 0.12 0.92 -0.51 4.01 4.53 1nfdH1 GLY 9 H 0.01 -0.04 -0.02 -0.55 8.43 7.83 1nfdH1 GLY 9 HA2 -0.03 -0.01 0.21 -0.51 4.01 3.67 1nfdH1 GLY 9 HA3 0.01 0.08 0.14 -0.51 4.01 3.73 1nfdH1 ASP 10 H 0.02 0.16 0.44 -0.55 8.40 8.47 1nfdH1 ASP 10 HA 0.02 -0.01 0.41 -0.75 4.63 4.30 1nfdH1 ASP 10 HB2 0.01 0.20 0.31 -0.04 2.71 3.19 1nfdH1 ASP 10 HB3 -0.00 -0.00 -0.23 -0.04 2.70 2.43 1nfdH1 LEU 11 H 0.06 0.16 0.20 -0.55 8.37 8.24 1nfdH1 LEU 11 HA 0.09 0.18 0.98 -0.75 4.35 4.84 1nfdH1 LEU 11 HB2 0.22 0.02 0.09 -0.04 1.64 1.93 1nfdH1 LEU 11 HB3 0.13 -0.10 0.17 -0.04 1.64 1.80 1nfdH1 LEU 11 HG 0.10 0.00 0.17 -0.04 1.64 1.86 1nfdH1 LEU 11 HD13 0.16 0.03 -0.14 -0.04 0.93 0.94 1nfdH1 LEU 11 HD23 0.20 -0.03 0.06 -0.04 0.89 1.08 1nfdH1 VAL 12 H 0.07 0.75 0.43 -0.55 8.24 8.94 1nfdH1 VAL 12 HA 0.03 0.15 0.94 -0.75 4.13 4.50 1nfdH1 VAL 12 HB 0.02 0.03 -0.14 -0.04 2.12 1.98 1nfdH1 VAL 12 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1nfdH1 VAL 12 HG23 0.01 -0.02 -0.35 -0.04 0.95 0.55 1nfdH1 GLN 13 H 0.02 0.10 0.16 -0.55 8.47 8.20 1nfdH1 GLN 13 HA 0.01 0.17 0.35 -0.75 4.36 4.14 1nfdH1 GLN 13 HB2 0.00 -0.04 0.12 -0.04 2.15 2.20 1nfdH1 GLN 13 HB3 -0.00 0.07 0.02 -0.04 2.02 2.07 1nfdH1 GLN 13 HG2 0.00 0.02 0.10 -0.04 2.40 2.48 1nfdH1 GLN 13 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.40 1nfdH1 GLN 13 HE21 -0.04 -0.02 -0.13 -0.04 6.97 6.74 1nfdH1 GLN 13 HE22 -0.03 0.08 -0.04 -0.04 7.69 7.66 1nfdH1 PRO 14 HA 0.02 0.05 0.22 -0.51 4.44 4.22 1nfdH1 PRO 14 HB2 0.00 0.05 -0.03 -0.04 2.28 2.27 1nfdH1 PRO 14 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1nfdH1 PRO 14 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 1nfdH1 PRO 14 HG3 0.02 0.00 -0.10 -0.04 2.03 1.91 1nfdH1 PRO 14 HD2 0.00 0.12 0.05 -0.04 3.68 3.81 1nfdH1 PRO 14 HD3 0.01 0.12 -0.27 -0.04 3.65 3.48 1nfdH1 GLY 15 H 0.01 1.13 0.22 -0.55 8.43 9.24 1nfdH1 GLY 15 HA2 0.00 -0.02 0.29 -0.51 4.01 3.77 1nfdH1 GLY 15 HA3 -0.00 0.05 0.46 -0.51 4.01 4.01 1nfdH1 SER 16 H 0.01 0.13 -0.69 -0.55 8.46 7.37 1nfdH1 SER 16 HA -0.00 0.08 0.32 -0.75 4.49 4.14 1nfdH1 SER 16 HB2 0.01 0.53 0.05 -0.04 3.95 4.50 1nfdH1 SER 16 HB3 0.01 -0.09 -0.13 -0.04 3.93 3.67 1nfdH1 SER 17 H -0.02 0.22 0.09 -0.55 8.46 8.21 1nfdH1 SER 17 HA -0.03 0.42 0.92 -0.75 4.49 5.05 1nfdH1 SER 17 HB2 -0.03 -0.07 0.03 -0.04 3.95 3.84 1nfdH1 SER 17 HB3 -0.05 -0.01 -0.07 -0.04 3.93 3.76 1nfdH1 LEU 18 H -0.12 0.60 0.30 -0.55 8.37 8.61 1nfdH1 LEU 18 HA -0.09 0.19 0.98 -0.75 4.35 4.68 1nfdH1 LEU 18 HB2 -0.10 -0.07 -0.15 -0.04 1.64 1.29 1nfdH1 LEU 18 HB3 -0.22 -0.03 -0.09 -0.04 1.64 1.25 1nfdH1 LEU 18 HG -0.05 0.02 -0.09 -0.04 1.64 1.48 1nfdH1 LEU 18 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1nfdH1 LEU 18 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.68 1nfdH1 LYS 19 H -0.10 0.23 0.09 -0.55 8.42 8.09 1nfdH1 LYS 19 HA -0.20 0.66 1.28 -0.75 4.32 5.30 1nfdH1 LYS 19 HB2 -0.10 -0.05 -0.06 -0.04 1.87 1.62 1nfdH1 LYS 19 HB3 -0.06 -0.02 0.16 -0.04 1.79 1.83 1nfdH1 LYS 19 HG2 0.03 0.03 -0.35 -0.04 1.46 1.12 1nfdH1 LYS 19 HG3 -0.07 -0.03 -0.28 -0.04 1.46 1.05 1nfdH1 LYS 19 HD2 -0.09 -0.01 -0.07 -0.04 1.69 1.48 1nfdH1 LYS 19 HD3 -0.10 -0.01 -0.13 -0.04 1.68 1.40 1nfdH1 LYS 19 HE2 -0.17 -0.03 -0.20 -0.04 2.99 2.55 1nfdH1 LYS 19 HE3 -0.13 0.01 -0.13 -0.04 2.99 2.70 1nfdH1 VAL 20 H -0.31 0.34 0.18 -0.55 8.24 7.90 1nfdH1 VAL 20 HA -0.03 0.18 0.90 -0.75 4.13 4.42 1nfdH1 VAL 20 HB -0.53 -0.03 -0.04 -0.04 2.12 1.48 1nfdH1 VAL 20 HG13 0.03 -0.02 -0.31 -0.04 0.97 0.63 1nfdH1 VAL 20 HG23 -0.35 0.02 -0.27 -0.04 0.95 0.32 1nfdH1 SER 21 H 0.11 0.97 0.50 -0.55 8.46 9.50 1nfdH1 SER 21 HA 0.19 0.23 1.14 -0.75 4.49 5.29 1nfdH1 SER 21 HB2 -0.08 -0.01 -0.06 -0.04 3.95 3.77 1nfdH1 SER 21 HB3 -0.37 -0.02 0.01 -0.04 3.93 3.51 1nfdH1 CYS 22 H -0.13 0.44 0.29 -0.55 8.50 8.55 1nfdH1 CYS 22 HA 0.00 0.10 0.79 -0.75 4.58 4.73 1nfdH1 CYS 22 HB2 -0.65 -0.01 -0.11 -0.04 2.97 2.16 1nfdH1 CYS 22 HB3 -0.32 0.00 0.14 -0.04 2.97 2.76 1nfdH1 ALA 23 H -0.01 0.53 0.23 -0.55 8.40 8.59 1nfdH1 ALA 23 HA -0.13 0.19 0.84 -0.75 4.34 4.49 1nfdH1 ALA 23 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.44 1nfdH1 ALA 24 H -0.13 0.31 0.32 -0.55 8.40 8.35 1nfdH1 ALA 24 HA 0.08 0.38 1.09 -0.75 4.34 5.14 1nfdH1 ALA 24 HB3 -0.07 0.00 0.04 -0.04 1.41 1.34 1nfdH1 SER 25 H 0.13 0.44 0.32 -0.55 8.46 8.81 1nfdH1 SER 25 HA -0.08 0.02 0.61 -0.75 4.49 4.28 1nfdH1 SER 25 HB2 -0.04 0.13 0.10 -0.04 3.95 4.09 1nfdH1 SER 25 HB3 0.04 -0.02 -0.08 -0.04 3.93 3.83 1nfdH1 GLY 26 H -0.00 0.11 0.21 -0.55 8.43 8.20 1nfdH1 GLY 26 HA2 0.07 0.04 0.26 -0.51 4.01 3.87 1nfdH1 GLY 26 HA3 0.14 0.28 0.75 -0.51 4.01 4.67 1nfdH1 PHE 27 H -0.07 0.17 0.10 -0.55 8.34 7.99 1nfdH1 PHE 27 HA 0.02 0.08 0.27 -0.75 4.62 4.25 1nfdH1 PHE 27 HB2 0.04 -0.12 0.09 -0.04 3.15 3.12 1nfdH1 PHE 27 HB3 -0.10 0.38 0.01 -0.04 3.06 3.30 1nfdH1 PHE 27 HD2 -0.07 -0.00 -0.57 -0.04 7.28 6.59 1nfdH1 PHE 27 HE2 -0.27 0.08 -0.24 -0.04 7.38 6.91 1nfdH1 PHE 27 HZ -0.10 0.08 -0.19 -0.04 7.32 7.06 1nfdH1 THR 28 H 0.36 0.20 0.05 -0.55 8.28 8.34 1nfdH1 THR 28 HA 0.04 0.17 0.68 -0.75 4.39 4.52 1nfdH1 THR 28 HB 0.15 -0.14 0.19 -0.04 4.32 4.48 1nfdH1 THR 28 HG23 0.08 0.03 0.03 -0.04 1.22 1.32 1nfdH1 PHE 29 H -0.16 0.43 0.08 -0.55 8.34 8.14 1nfdH1 PHE 29 HA -0.13 0.06 0.16 -0.75 4.62 3.96 1nfdH1 PHE 29 HB2 -0.38 0.08 0.08 -0.04 3.15 2.89 1nfdH1 PHE 29 HB3 -0.11 -0.02 0.05 -0.04 3.06 2.94 1nfdH1 PHE 29 HD2 -0.05 -0.02 -0.13 -0.04 7.28 7.03 1nfdH1 PHE 29 HE2 0.02 -0.03 -0.19 -0.04 7.38 7.14 1nfdH1 PHE 29 HZ 0.00 0.00 -0.35 -0.04 7.32 6.94 1nfdH1 SER 30 H 0.15 -0.11 -0.92 -0.55 8.46 7.04 1nfdH1 SER 30 HA 0.13 0.04 0.38 -0.75 4.49 4.28 1nfdH1 SER 30 HB2 0.11 -0.01 0.05 -0.04 3.95 4.06 1nfdH1 SER 30 HB3 0.08 -0.04 0.08 -0.04 3.93 4.02 1nfdH1 ASP 31 H 0.08 0.21 0.01 -0.55 8.40 8.15 1nfdH1 ASP 31 HA -0.03 0.13 0.71 -0.75 4.63 4.68 1nfdH1 ASP 31 HB2 -0.34 -0.07 0.31 -0.04 2.71 2.56 1nfdH1 ASP 31 HB3 -0.10 0.01 0.14 -0.04 2.70 2.71 1nfdH1 PHE 32 H 0.10 0.51 -0.46 -0.55 8.34 7.93 1nfdH1 PHE 32 HA -0.04 0.20 0.90 -0.75 4.62 4.93 1nfdH1 PHE 32 HB2 0.03 0.07 -0.19 -0.04 3.15 3.02 1nfdH1 PHE 32 HB3 0.04 0.04 -0.19 -0.04 3.06 2.90 1nfdH1 PHE 32 HD2 0.10 0.09 -0.68 -0.04 7.28 6.75 1nfdH1 PHE 32 HE2 0.03 -0.10 -0.04 -0.04 7.38 7.22 1nfdH1 PHE 32 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.15 1nfdH1 TRP 33 H 0.23 0.62 0.35 -0.55 7.97 8.62 1nfdH1 TRP 33 HA -0.05 0.19 0.75 -0.75 4.62 4.76 1nfdH1 TRP 33 HB2 0.11 -0.03 0.07 -0.04 3.23 3.34 1nfdH1 TRP 33 HB3 -0.24 0.04 -0.10 -0.04 3.23 2.89 1nfdH1 TRP 33 HD1 -0.03 0.01 -0.38 -0.04 7.22 6.77 1nfdH1 TRP 33 HE1 -0.06 -0.03 -0.07 -0.04 10.20 10.00 1nfdH1 TRP 33 HE3 0.07 0.00 -0.10 -0.04 7.59 7.53 1nfdH1 TRP 33 HZ2 -0.04 -0.01 -0.05 -0.04 7.44 7.30 1nfdH1 TRP 33 HZ3 0.03 0.01 -0.07 -0.04 7.13 7.06 1nfdH1 TRP 33 HH2 -0.02 0.01 -0.05 -0.04 7.19 7.09 1nfdH1 MET 34 H 0.01 0.48 0.25 -0.55 8.47 8.66 1nfdH1 MET 34 HA 0.27 0.21 1.02 -0.75 4.52 5.26 1nfdH1 MET 34 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.07 1nfdH1 MET 34 HB3 -0.03 0.09 0.10 -0.04 2.03 2.16 1nfdH1 MET 34 HG2 -0.10 0.04 -0.23 -0.04 2.63 2.30 1nfdH1 MET 34 HG3 0.08 -0.04 -0.13 -0.04 2.56 2.43 1nfdH1 MET 34 HE3 0.05 0.14 -0.02 -0.04 2.10 2.23 1nfdH1 TYR 35 H 0.27 0.37 0.20 -0.55 8.29 8.58 1nfdH1 TYR 35 HA 0.17 0.18 1.07 -0.75 4.56 5.22 1nfdH1 TYR 35 HB2 0.12 -0.09 -0.09 -0.04 3.06 2.96 1nfdH1 TYR 35 HB3 0.46 0.16 0.14 -0.04 2.98 3.70 1nfdH1 TYR 35 HD2 0.31 -0.00 -0.29 -0.04 7.15 7.13 1nfdH1 TYR 35 HE2 0.30 0.07 -0.23 -0.04 6.85 6.95 1nfdH1 TRP 36 H 0.41 0.76 0.44 -0.55 7.97 9.03 1nfdH1 TRP 36 HA 0.18 0.27 1.00 -0.75 4.62 5.31 1nfdH1 TRP 36 HB2 0.07 -0.04 0.05 -0.04 3.23 3.26 1nfdH1 TRP 36 HB3 0.15 -0.02 -0.05 -0.04 3.23 3.26 1nfdH1 TRP 36 HD1 0.07 -0.03 -0.24 -0.04 7.22 6.98 1nfdH1 TRP 36 HE1 0.03 0.07 -0.55 -0.04 10.20 9.71 1nfdH1 TRP 36 HE3 0.21 0.01 -0.21 -0.04 7.59 7.56 1nfdH1 TRP 36 HZ2 -0.03 0.08 -0.34 -0.04 7.44 7.11 1nfdH1 TRP 36 HZ3 0.11 0.03 -0.44 -0.04 7.13 6.80 1nfdH1 TRP 36 HH2 0.00 0.11 -0.38 -0.04 7.19 6.88 1nfdH1 VAL 37 H 0.69 0.55 0.30 -0.55 8.24 9.23 1nfdH1 VAL 37 HA 0.32 -0.02 0.90 -0.75 4.13 4.57 1nfdH1 VAL 37 HB 0.56 -0.02 0.01 -0.04 2.12 2.63 1nfdH1 VAL 37 HG13 0.37 0.01 -0.18 -0.04 0.97 1.12 1nfdH1 VAL 37 HG23 0.33 0.06 -0.42 -0.04 0.95 0.87 1nfdH1 ARG 38 H 0.14 0.37 0.25 -0.55 8.46 8.67 1nfdH1 ARG 38 HA -0.08 0.34 1.04 -0.75 4.34 4.89 1nfdH1 ARG 38 HB2 -0.78 -0.03 -0.09 -0.04 1.90 0.95 1nfdH1 ARG 38 HB3 -1.26 -0.07 -0.11 -0.04 1.80 0.31 1nfdH1 ARG 38 HG2 0.00 0.04 -0.02 -0.04 1.67 1.66 1nfdH1 ARG 38 HG3 -0.10 0.01 -0.23 -0.04 1.67 1.31 1nfdH1 ARG 38 HD2 -0.06 0.04 -0.10 -0.04 3.22 3.06 1nfdH1 ARG 38 HD3 0.25 -0.07 -0.12 -0.04 3.22 3.24 1nfdH1 GLN 39 H -0.08 0.17 0.14 -0.55 8.47 8.15 1nfdH1 GLN 39 HA 0.04 0.13 0.58 -0.75 4.36 4.35 1nfdH1 GLN 39 HB2 0.12 -0.02 -0.16 -0.04 2.15 2.04 1nfdH1 GLN 39 HB3 0.20 -0.07 0.03 -0.04 2.02 2.14 1nfdH1 GLN 39 HG2 0.03 0.26 -0.24 -0.04 2.40 2.41 1nfdH1 GLN 39 HG3 0.02 0.12 -0.39 -0.04 2.39 2.10 1nfdH1 GLN 39 HE21 -0.05 -0.12 -0.06 -0.04 6.97 6.70 1nfdH1 GLN 39 HE22 -0.02 0.25 -0.01 -0.04 7.69 7.86 1nfdH1 ALA 40 H 0.02 0.16 0.06 -0.55 8.40 8.10 1nfdH1 ALA 40 HA 0.01 0.22 0.70 -0.75 4.34 4.52 1nfdH1 ALA 40 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 1nfdH1 PRO 41 HA 0.01 0.07 0.34 -0.51 4.44 4.36 1nfdH1 PRO 41 HB2 0.03 -0.18 0.16 -0.04 2.28 2.24 1nfdH1 PRO 41 HB3 0.01 0.05 0.07 -0.04 2.02 2.12 1nfdH1 PRO 41 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1nfdH1 PRO 41 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1nfdH1 PRO 41 HD2 0.03 0.16 0.24 -0.04 3.68 4.07 1nfdH1 PRO 41 HD3 0.02 0.14 0.20 -0.04 3.65 3.97 1nfdH1 GLY 42 H 0.02 0.04 -0.02 -0.55 8.43 7.92 1nfdH1 GLY 42 HA2 0.01 0.16 0.62 -0.51 4.01 4.29 1nfdH1 GLY 42 HA3 0.01 -0.06 0.31 -0.51 4.01 3.76 1nfdH1 LYS 43 H 0.02 0.03 -0.52 -0.55 8.42 7.39 1nfdH1 LYS 43 HA 0.01 0.02 0.53 -0.75 4.32 4.12 1nfdH1 LYS 43 HB2 0.02 -0.09 0.08 -0.04 1.87 1.84 1nfdH1 LYS 43 HB3 0.02 0.07 0.04 -0.04 1.79 1.88 1nfdH1 LYS 43 HG2 0.02 0.01 0.02 -0.04 1.46 1.46 1nfdH1 LYS 43 HG3 0.02 0.01 -0.01 -0.04 1.46 1.43 1nfdH1 LYS 43 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.58 1nfdH1 LYS 43 HD3 0.02 -0.07 -0.06 -0.04 1.68 1.53 1nfdH1 LYS 43 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 1nfdH1 LYS 43 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1nfdH1 GLY 44 H 0.01 -0.00 0.12 -0.55 8.43 8.01 1nfdH1 GLY 44 HA2 -0.01 0.15 0.45 -0.51 4.01 4.08 1nfdH1 GLY 44 HA3 0.00 -0.02 0.38 -0.51 4.01 3.85 1nfdH1 LEU 45 H -0.01 0.07 0.15 -0.55 8.37 8.03 1nfdH1 LEU 45 HA 0.03 0.19 0.60 -0.75 4.35 4.41 1nfdH1 LEU 45 HB2 -0.01 -0.07 0.13 -0.04 1.64 1.65 1nfdH1 LEU 45 HB3 0.05 0.00 -0.06 -0.04 1.64 1.59 1nfdH1 LEU 45 HG -0.13 -0.02 0.03 -0.04 1.64 1.47 1nfdH1 LEU 45 HD13 -0.24 -0.00 -0.05 -0.04 0.93 0.60 1nfdH1 LEU 45 HD23 -0.18 0.03 -0.08 -0.04 0.89 0.63 1nfdH1 GLU 46 H 0.12 0.71 0.29 -0.55 8.60 9.17 1nfdH1 GLU 46 HA 0.15 0.08 0.89 -0.75 4.29 4.66 1nfdH1 GLU 46 HB2 0.07 0.03 -0.19 -0.04 2.09 1.96 1nfdH1 GLU 46 HB3 0.08 -0.02 0.01 -0.04 1.99 2.01 1nfdH1 GLU 46 HG2 0.13 0.10 -0.12 -0.04 2.34 2.41 1nfdH1 GLU 46 HG3 0.10 -0.03 0.01 -0.04 2.34 2.38 1nfdH1 TRP 47 H 0.38 0.13 0.11 -0.55 7.97 8.03 1nfdH1 TRP 47 HA 0.17 0.10 0.64 -0.75 4.62 4.78 1nfdH1 TRP 47 HB2 0.08 0.02 0.05 -0.04 3.23 3.34 1nfdH1 TRP 47 HB3 0.10 -0.04 0.11 -0.04 3.23 3.36 1nfdH1 TRP 47 HD1 0.14 0.04 0.01 -0.04 7.22 7.38 1nfdH1 TRP 47 HE1 0.35 0.06 -0.28 -0.04 10.20 10.28 1nfdH1 TRP 47 HE3 0.10 -0.06 -0.10 -0.04 7.59 7.50 1nfdH1 TRP 47 HZ2 0.12 -0.01 -0.20 -0.04 7.44 7.31 1nfdH1 TRP 47 HZ3 0.09 -0.04 -0.18 -0.04 7.13 6.96 1nfdH1 TRP 47 HH2 0.07 0.01 -0.34 -0.04 7.19 6.89 1nfdH1 VAL 48 H -0.16 0.61 0.38 -0.55 8.24 8.52 1nfdH1 VAL 48 HA -0.20 0.11 0.84 -0.75 4.13 4.12 1nfdH1 VAL 48 HB 0.17 -0.03 -0.04 -0.04 2.12 2.17 1nfdH1 VAL 48 HG13 0.20 0.00 -0.18 -0.04 0.97 0.95 1nfdH1 VAL 48 HG23 0.27 -0.00 -0.13 -0.04 0.95 1.04 1nfdH1 GLY 49 H -0.32 0.33 0.36 -0.55 8.43 8.26 1nfdH1 GLY 49 HA2 -0.94 0.10 0.54 -0.51 4.01 3.19 1nfdH1 GLY 49 HA3 -0.23 0.10 0.50 -0.51 4.01 3.88 1nfdH1 ARG 50 H 0.05 0.56 0.43 -0.55 8.46 8.95 1nfdH1 ARG 50 HA 0.02 0.17 1.00 -0.75 4.34 4.78 1nfdH1 ARG 50 HB2 -0.58 0.00 -0.02 -0.04 1.90 1.27 1nfdH1 ARG 50 HB3 0.46 -0.06 -0.08 -0.04 1.80 2.07 1nfdH1 ARG 50 HG2 -0.12 -0.01 -0.51 -0.04 1.67 0.99 1nfdH1 ARG 50 HG3 -0.37 0.00 -0.24 -0.04 1.67 1.02 1nfdH1 ARG 50 HD2 0.11 -0.02 -0.16 -0.04 3.22 3.11 1nfdH1 ARG 50 HD3 0.33 -0.01 -0.15 -0.04 3.22 3.36 1nfdH1 ILE 51 H -0.20 0.65 0.27 -0.55 8.25 8.41 1nfdH1 ILE 51 HA -0.13 0.34 1.00 -0.75 4.18 4.64 1nfdH1 ILE 51 HB 0.02 -0.09 -0.16 -0.04 1.89 1.62 1nfdH1 ILE 51 HG12 0.05 0.25 -0.16 -0.04 1.49 1.59 1nfdH1 ILE 51 HG13 0.00 0.16 -0.03 -0.04 1.21 1.30 1nfdH1 ILE 51 HG23 0.03 -0.01 0.04 -0.04 0.93 0.95 1nfdH1 ILE 51 HD13 0.02 -0.06 -0.14 -0.04 0.88 0.65 1nfdH1 LYS 52 H -0.34 0.66 0.06 -0.55 8.42 8.24 1nfdH1 LYS 52 HA -0.87 -0.03 0.44 -0.75 4.32 3.11 1nfdH1 LYS 52 HB2 -0.54 0.05 -0.01 -0.04 1.87 1.33 1nfdH1 LYS 52 HB3 -1.03 -0.17 0.11 -0.04 1.79 0.66 1nfdH1 LYS 52 HG2 -3.29 -0.04 -0.01 -0.04 1.46 -1.92 1nfdH1 LYS 52 HG3 -0.92 0.06 -0.03 -0.04 1.46 0.53 1nfdH1 LYS 52 HD2 -0.53 0.06 0.01 -0.04 1.69 1.18 1nfdH1 LYS 52 HD3 -0.83 -0.05 0.02 -0.04 1.68 0.78 1nfdH1 LYS 52 HE2 -1.53 -0.03 -0.05 -0.04 2.99 1.35 1nfdH1 LYS 52 HE3 -0.52 0.01 -0.08 -0.04 2.99 2.35 1nfdH1 ASN 52 H -0.25 0.03 0.07 -0.55 8.53 7.84 1nfdH1 ASN 52 HA 0.15 0.23 0.59 -0.75 4.76 4.98 1nfdH1 ASN 52 HB2 -0.02 -0.21 0.29 -0.04 2.88 2.90 1nfdH1 ASN 52 HB3 0.11 0.29 0.19 -0.04 2.79 3.35 1nfdH1 ASN 52 HD21 0.26 -0.01 -0.05 -0.04 7.03 7.18 1nfdH1 ASN 52 HD22 0.12 0.18 0.12 -0.04 7.74 8.11 1nfdH1 ILE 52 H -0.33 0.20 0.18 -0.55 8.25 7.76 1nfdH1 ILE 52 HA -1.49 0.14 0.49 -0.75 4.18 2.56 1nfdH1 ILE 52 HB -0.33 0.01 0.13 -0.04 1.89 1.65 1nfdH1 ILE 52 HG12 -0.15 0.01 -0.17 -0.04 1.49 1.14 1nfdH1 ILE 52 HG13 -0.23 0.01 0.06 -0.04 1.21 1.00 1nfdH1 ILE 52 HG23 -0.09 0.02 0.08 -0.04 0.93 0.89 1nfdH1 ILE 52 HD13 0.04 0.01 0.00 -0.04 0.88 0.89 1nfdH1 PRO 52 HA -0.08 0.11 0.38 -0.51 4.44 4.34 1nfdH1 PRO 52 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.24 1nfdH1 PRO 52 HB3 -0.02 0.06 0.11 -0.04 2.02 2.12 1nfdH1 PRO 52 HG2 -0.01 0.07 0.04 -0.04 2.03 2.10 1nfdH1 PRO 52 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 1nfdH1 PRO 52 HD2 -0.08 0.06 0.03 -0.04 3.68 3.65 1nfdH1 PRO 52 HD3 -0.12 0.04 0.22 -0.04 3.65 3.75 1nfdH1 ASN 53 H -0.23 0.09 -1.13 -0.55 8.53 6.72 1nfdH1 ASN 53 HA -0.11 0.26 0.87 -0.75 4.76 5.03 1nfdH1 ASN 53 HB2 -0.31 -0.10 -0.04 -0.04 2.88 2.38 1nfdH1 ASN 53 HB3 -0.38 0.01 0.15 -0.04 2.79 2.53 1nfdH1 ASN 53 HD21 0.73 0.04 -0.07 -0.04 7.03 7.69 1nfdH1 ASN 53 HD22 -0.21 -0.07 -0.03 -0.04 7.74 7.39 1nfdH1 ASN 54 H -0.18 0.59 -0.15 -0.55 8.53 8.25 1nfdH1 ASN 54 HA -0.09 0.05 0.34 -0.75 4.76 4.30 1nfdH1 ASN 54 HB2 -0.05 0.02 0.17 -0.04 2.88 2.98 1nfdH1 ASN 54 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.84 1nfdH1 ASN 54 HD21 -0.04 0.02 -0.09 -0.04 7.03 6.87 1nfdH1 ASN 54 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 1nfdH1 TYR 55 H -0.31 0.39 -0.43 -0.55 8.29 7.39 1nfdH1 TYR 55 HA -0.13 0.29 -0.09 -0.75 4.56 3.87 1nfdH1 TYR 55 HB2 -0.03 0.10 -0.34 -0.04 3.06 2.75 1nfdH1 TYR 55 HB3 -0.02 -0.05 0.12 -0.04 2.98 2.99 1nfdH1 TYR 55 HD2 -0.01 0.32 -0.05 -0.04 7.15 7.37 1nfdH1 TYR 55 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.84 1nfdH1 ALA 56 H -0.13 0.36 -0.58 -0.55 8.40 7.50 1nfdH1 ALA 56 HA -0.05 0.00 0.37 -0.75 4.34 3.91 1nfdH1 ALA 56 HB3 -0.17 -0.01 0.06 -0.04 1.41 1.25 1nfdH1 THR 57 H -0.05 0.12 0.29 -0.55 8.28 8.10 1nfdH1 THR 57 HA -0.17 0.29 1.16 -0.75 4.39 4.92 1nfdH1 THR 57 HB -0.33 -0.05 0.05 -0.04 4.32 3.95 1nfdH1 THR 57 HG23 0.03 0.08 0.03 -0.04 1.22 1.32 1nfdH1 GLU 58 H -0.35 0.57 0.38 -0.55 8.60 8.65 1nfdH1 GLU 58 HA -0.16 0.15 0.85 -0.75 4.29 4.37 1nfdH1 GLU 58 HB2 0.02 0.05 -0.17 -0.04 2.09 1.94 1nfdH1 GLU 58 HB3 0.17 -0.09 0.05 -0.04 1.99 2.08 1nfdH1 GLU 58 HG2 0.34 -0.06 -0.11 -0.04 2.34 2.47 1nfdH1 GLU 58 HG3 0.30 0.10 -0.18 -0.04 2.34 2.52 1nfdH1 TYR 59 H 0.06 0.22 0.20 -0.55 8.29 8.22 1nfdH1 TYR 59 HA -0.30 0.23 1.17 -0.75 4.56 4.91 1nfdH1 TYR 59 HB2 -0.02 0.01 0.04 -0.04 3.06 3.05 1nfdH1 TYR 59 HB3 -0.07 -0.00 -0.04 -0.04 2.98 2.83 1nfdH1 TYR 59 HD2 0.01 -0.02 -0.11 -0.04 7.15 6.99 1nfdH1 TYR 59 HE2 0.04 -0.04 -0.09 -0.04 6.85 6.71 1nfdH1 ALA 60 H -0.42 0.78 0.29 -0.55 8.40 8.49 1nfdH1 ALA 60 HA 0.26 0.05 0.41 -0.75 4.34 4.31 1nfdH1 ALA 60 HB3 -0.05 -0.02 0.14 -0.04 1.41 1.43 1nfdH1 ASP 61 H 0.13 0.14 0.20 -0.55 8.40 8.32 1nfdH1 ASP 61 HA 0.06 0.15 0.56 -0.75 4.63 4.64 1nfdH1 ASP 61 HB2 0.07 -0.02 0.15 -0.04 2.71 2.86 1nfdH1 ASP 61 HB3 0.04 0.03 0.06 -0.04 2.70 2.80 1nfdH1 SER 62 H 0.03 0.07 -0.02 -0.55 8.46 8.00 1nfdH1 SER 62 HA -0.04 0.07 0.30 -0.75 4.49 4.06 1nfdH1 SER 62 HB2 -0.04 0.05 0.08 -0.04 3.95 3.99 1nfdH1 SER 62 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 1nfdH1 VAL 63 H -0.06 0.16 -0.82 -0.55 8.24 6.97 1nfdH1 VAL 63 HA -0.27 0.15 0.63 -0.75 4.13 3.89 1nfdH1 VAL 63 HB -0.53 -0.12 0.19 -0.04 2.12 1.63 1nfdH1 VAL 63 HG13 -0.87 0.00 -0.26 -0.04 0.97 -0.20 1nfdH1 VAL 63 HG23 0.04 -0.00 -0.17 -0.04 0.95 0.77 1nfdH1 ARG 64 H -0.03 0.35 0.03 -0.55 8.46 8.26 1nfdH1 ARG 64 HA 0.01 0.09 0.38 -0.75 4.34 4.06 1nfdH1 ARG 64 HB2 0.07 0.17 0.16 -0.04 1.90 2.26 1nfdH1 ARG 64 HB3 0.01 -0.06 0.17 -0.04 1.80 1.88 1nfdH1 ARG 64 HG2 0.04 -0.02 -0.15 -0.04 1.67 1.49 1nfdH1 ARG 64 HG3 0.11 0.00 0.08 -0.04 1.67 1.83 1nfdH1 ARG 64 HD2 0.06 -0.05 0.02 -0.04 3.22 3.22 1nfdH1 ARG 64 HD3 0.09 -0.03 0.02 -0.04 3.22 3.26 1nfdH1 GLY 65 H -0.06 0.05 -0.14 -0.55 8.43 7.73 1nfdH1 GLY 65 HA2 -0.06 0.17 0.62 -0.51 4.01 4.24 1nfdH1 GLY 65 HA3 -0.04 -0.03 0.27 -0.51 4.01 3.70 1nfdH1 ARG 66 H -0.11 0.04 -0.24 -0.55 8.46 7.60 1nfdH1 ARG 66 HA -0.03 0.22 0.99 -0.75 4.34 4.76 1nfdH1 ARG 66 HB2 0.04 0.08 -0.09 -0.04 1.90 1.89 1nfdH1 ARG 66 HB3 -0.04 -0.02 -0.13 -0.04 1.80 1.56 1nfdH1 ARG 66 HG2 -0.18 -0.17 0.01 -0.04 1.67 1.29 1nfdH1 ARG 66 HG3 -0.34 0.00 -0.00 -0.04 1.67 1.28 1nfdH1 ARG 66 HD2 -0.13 0.22 -0.05 -0.04 3.22 3.22 1nfdH1 ARG 66 HD3 -0.10 -0.05 -0.04 -0.04 3.22 2.99 1nfdH1 PHE 67 H -0.02 0.34 0.16 -0.55 8.34 8.26 1nfdH1 PHE 67 HA -0.19 0.19 0.85 -0.75 4.62 4.72 1nfdH1 PHE 67 HB2 -0.15 0.13 0.16 -0.04 3.15 3.24 1nfdH1 PHE 67 HB3 -0.16 -0.04 -0.08 -0.04 3.06 2.74 1nfdH1 PHE 67 HD2 -0.08 -0.03 -0.20 -0.04 7.28 6.92 1nfdH1 PHE 67 HE2 0.03 0.01 -0.11 -0.04 7.38 7.28 1nfdH1 PHE 67 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.19 1nfdH1 THR 68 H -0.19 0.44 0.29 -0.55 8.28 8.27 1nfdH1 THR 68 HA -0.57 0.16 0.78 -0.75 4.39 4.00 1nfdH1 THR 68 HB -0.11 0.06 -0.02 -0.04 4.32 4.21 1nfdH1 THR 68 HG23 0.03 -0.04 -0.30 -0.04 1.22 0.87 1nfdH1 ILE 69 H 0.48 0.21 0.16 -0.55 8.25 8.55 1nfdH1 ILE 69 HA 0.21 0.39 1.11 -0.75 4.18 5.14 1nfdH1 ILE 69 HB 0.22 -0.01 -0.04 -0.04 1.89 2.03 1nfdH1 ILE 69 HG12 0.47 0.04 -0.19 -0.04 1.49 1.78 1nfdH1 ILE 69 HG13 0.54 -0.11 -0.45 -0.04 1.21 1.15 1nfdH1 ILE 69 HG23 0.35 0.03 -0.10 -0.04 0.93 1.17 1nfdH1 ILE 69 HD13 0.11 -0.01 -0.27 -0.04 0.88 0.67 1nfdH1 SER 70 H 0.28 0.48 0.32 -0.55 8.46 8.99 1nfdH1 SER 70 HA 0.08 0.17 0.74 -0.75 4.49 4.73 1nfdH1 SER 70 HB2 0.04 0.10 -0.07 -0.04 3.95 3.97 1nfdH1 SER 70 HB3 0.12 -0.06 -0.12 -0.04 3.93 3.82 1nfdH1 ARG 71 H -0.02 0.23 0.21 -0.55 8.46 8.32 1nfdH1 ARG 71 HA 0.15 0.23 1.14 -0.75 4.34 5.10 1nfdH1 ARG 71 HB2 0.05 0.08 -0.02 -0.04 1.90 1.97 1nfdH1 ARG 71 HB3 -0.28 0.01 0.10 -0.04 1.80 1.59 1nfdH1 ARG 71 HG2 0.04 -0.07 -0.05 -0.04 1.67 1.55 1nfdH1 ARG 71 HG3 0.21 -0.11 -0.03 -0.04 1.67 1.69 1nfdH1 ARG 71 HD2 0.58 -0.04 -0.11 -0.04 3.22 3.60 1nfdH1 ARG 71 HD3 0.23 0.01 -0.06 -0.04 3.22 3.36 1nfdH1 ASP 72 H 0.11 0.95 0.30 -0.55 8.40 9.20 1nfdH1 ASP 72 HA 0.03 0.14 0.84 -0.75 4.63 4.89 1nfdH1 ASP 72 HB2 0.30 0.09 -0.20 -0.04 2.71 2.86 1nfdH1 ASP 72 HB3 0.16 0.04 0.10 -0.04 2.70 2.96 1nfdH1 ASP 73 H 0.09 0.26 0.04 -0.55 8.40 8.24 1nfdH1 ASP 73 HA 0.13 0.06 0.42 -0.75 4.63 4.48 1nfdH1 ASP 73 HB2 0.16 0.01 0.12 -0.04 2.71 2.95 1nfdH1 ASP 73 HB3 0.19 0.03 0.04 -0.04 2.70 2.92 1nfdH1 SER 74 H 0.03 0.09 -0.23 -0.55 8.46 7.80 1nfdH1 SER 74 HA 0.01 0.06 0.33 -0.75 4.49 4.13 1nfdH1 SER 74 HB2 -0.00 0.07 -0.08 -0.04 3.95 3.90 1nfdH1 SER 74 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1nfdH1 ARG 75 H -0.07 0.41 -0.45 -0.55 8.46 7.80 1nfdH1 ARG 75 HA -0.08 0.20 0.93 -0.75 4.34 4.64 1nfdH1 ARG 75 HB2 -0.06 0.01 0.00 -0.04 1.90 1.81 1nfdH1 ARG 75 HB3 -0.07 0.01 0.07 -0.04 1.80 1.77 1nfdH1 ARG 75 HG2 -0.01 -0.06 -0.43 -0.04 1.67 1.12 1nfdH1 ARG 75 HG3 0.04 -0.03 -0.09 -0.04 1.67 1.56 1nfdH1 ARG 75 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 1nfdH1 ARG 75 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1nfdH1 ASN 76 H -0.28 0.16 0.08 -0.55 8.53 7.94 1nfdH1 ASN 76 HA -1.33 -0.08 0.34 -0.75 4.76 2.94 1nfdH1 ASN 76 HB2 -0.31 0.30 -0.18 -0.04 2.88 2.65 1nfdH1 ASN 76 HB3 -0.52 -0.06 0.37 -0.04 2.79 2.54 1nfdH1 ASN 76 HD21 -0.10 -0.09 0.05 -0.04 7.03 6.85 1nfdH1 ASN 76 HD22 -0.17 0.10 0.03 -0.04 7.74 7.66 1nfdH1 SER 77 H -0.50 0.22 0.00 -0.55 8.46 7.64 1nfdH1 SER 77 HA -0.36 0.24 0.78 -0.75 4.49 4.39 1nfdH1 SER 77 HB2 -0.29 0.09 -0.04 -0.04 3.95 3.66 1nfdH1 SER 77 HB3 -0.29 -0.12 -0.17 -0.04 3.93 3.31 1nfdH1 ILE 78 H -0.18 0.43 0.33 -0.55 8.25 8.28 1nfdH1 ILE 78 HA 0.12 0.19 1.16 -0.75 4.18 4.90 1nfdH1 ILE 78 HB 0.14 0.06 0.03 -0.04 1.89 2.08 1nfdH1 ILE 78 HG12 -0.23 -0.02 0.03 -0.04 1.49 1.22 1nfdH1 ILE 78 HG13 0.04 0.01 -0.44 -0.04 1.21 0.78 1nfdH1 ILE 78 HG23 0.21 -0.02 -0.17 -0.04 0.93 0.91 1nfdH1 ILE 78 HD13 -0.73 -0.01 -0.24 -0.04 0.88 -0.14 1nfdH1 TYR 79 H 0.43 0.76 0.43 -0.55 8.29 9.36 1nfdH1 TYR 79 HA 0.36 0.28 1.18 -0.75 4.56 5.63 1nfdH1 TYR 79 HB2 0.05 -0.06 -0.11 -0.04 3.06 2.89 1nfdH1 TYR 79 HB3 0.03 0.05 -0.08 -0.04 2.98 2.94 1nfdH1 TYR 79 HD2 0.04 0.08 -0.26 -0.04 7.15 6.96 1nfdH1 TYR 79 HE2 -0.00 -0.01 -0.22 -0.04 6.85 6.58 1nfdH1 LEU 80 H 0.02 0.59 0.21 -0.55 8.37 8.64 1nfdH1 LEU 80 HA -0.19 0.35 1.04 -0.75 4.35 4.79 1nfdH1 LEU 80 HB2 -1.68 -0.02 -0.15 -0.04 1.64 -0.26 1nfdH1 LEU 80 HB3 -0.97 -0.11 0.15 -0.04 1.64 0.67 1nfdH1 LEU 80 HG -0.93 0.01 -0.25 -0.04 1.64 0.43 1nfdH1 LEU 80 HD13 -0.38 0.12 -0.10 -0.04 0.93 0.53 1nfdH1 LEU 80 HD23 -1.19 -0.03 -0.13 -0.04 0.89 -0.50 1nfdH1 GLN 81 H -0.15 0.55 0.15 -0.55 8.47 8.47 1nfdH1 GLN 81 HA -0.19 0.10 0.79 -0.75 4.36 4.31 1nfdH1 GLN 81 HB2 -0.09 -0.01 0.02 -0.04 2.15 2.04 1nfdH1 GLN 81 HB3 -0.11 0.04 -0.02 -0.04 2.02 1.89 1nfdH1 GLN 81 HG2 -0.10 -0.04 -0.13 -0.04 2.40 2.09 1nfdH1 GLN 81 HG3 -0.08 -0.00 -0.09 -0.04 2.39 2.17 1nfdH1 GLN 81 HE21 -0.08 -0.00 -0.12 -0.04 6.97 6.72 1nfdH1 GLN 81 HE22 -0.09 -0.02 -0.09 -0.04 7.69 7.44 1nfdH1 MET 82 H -0.29 0.81 0.28 -0.55 8.47 8.72 1nfdH1 MET 82 HA -0.22 0.19 0.98 -0.75 4.52 4.72 1nfdH1 MET 82 HB2 -0.29 -0.16 0.09 -0.04 2.15 1.75 1nfdH1 MET 82 HB3 -0.85 0.01 -0.02 -0.04 2.03 1.12 1nfdH1 MET 82 HG2 -1.21 -0.07 -0.36 -0.04 2.63 0.95 1nfdH1 MET 82 HG3 -0.64 0.40 0.02 -0.04 2.56 2.30 1nfdH1 MET 82 HE3 -0.57 0.00 -0.14 -0.04 2.10 1.36 1nfdH1 ASN 82 H 0.12 0.37 0.06 -0.55 8.53 8.54 1nfdH1 ASN 82 HA 0.00 0.21 1.03 -0.75 4.76 5.25 1nfdH1 ASN 82 HB2 0.01 0.13 0.07 -0.04 2.88 3.04 1nfdH1 ASN 82 HB3 -0.00 -0.05 0.11 -0.04 2.79 2.80 1nfdH1 ASN 82 HD21 -0.04 -0.04 -0.09 -0.04 7.03 6.81 1nfdH1 ASN 82 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.67 1nfdH1 ARG 82 H 0.00 0.23 0.14 -0.55 8.46 8.28 1nfdH1 ARG 82 HA 0.00 0.11 0.35 -0.75 4.34 4.05 1nfdH1 ARG 82 HB2 -0.01 0.04 -0.09 -0.04 1.90 1.80 1nfdH1 ARG 82 HB3 -0.01 -0.05 0.16 -0.04 1.80 1.86 1nfdH1 ARG 82 HG2 -0.01 0.00 0.07 -0.04 1.67 1.69 1nfdH1 ARG 82 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 1nfdH1 ARG 82 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1nfdH1 ARG 82 HD3 -0.02 0.02 -0.12 -0.04 3.22 3.07 1nfdH1 LEU 82 H 0.04 0.32 -0.60 -0.55 8.37 7.58 1nfdH1 LEU 82 HA 0.08 0.14 0.30 -0.75 4.35 4.11 1nfdH1 LEU 82 HB2 0.04 -0.09 -0.27 -0.04 1.64 1.29 1nfdH1 LEU 82 HB3 0.08 -0.00 -0.23 -0.04 1.64 1.44 1nfdH1 LEU 82 HG 0.12 0.10 -0.52 -0.04 1.64 1.31 1nfdH1 LEU 82 HD13 -0.01 -0.03 -0.36 -0.04 0.93 0.49 1nfdH1 LEU 82 HD23 0.23 -0.00 -0.15 -0.04 0.89 0.93 1nfdH1 ARG 83 H 0.03 0.24 0.13 -0.55 8.46 8.30 1nfdH1 ARG 83 HA 0.01 0.14 0.91 -0.75 4.34 4.65 1nfdH1 ARG 83 HB2 -0.01 0.00 -0.02 -0.04 1.90 1.83 1nfdH1 ARG 83 HB3 -0.00 -0.06 0.09 -0.04 1.80 1.79 1nfdH1 ARG 83 HG2 -0.02 0.06 -0.15 -0.04 1.67 1.53 1nfdH1 ARG 83 HG3 -0.04 0.13 -0.10 -0.04 1.67 1.62 1nfdH1 ARG 83 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.11 1nfdH1 ARG 83 HD3 -0.04 0.06 -0.02 -0.04 3.22 3.18 1nfdH1 VAL 84 H 0.02 0.18 0.15 -0.55 8.24 8.04 1nfdH1 VAL 84 HA 0.05 0.46 0.56 -0.75 4.13 4.45 1nfdH1 VAL 84 HB 0.02 -0.07 0.16 -0.04 2.12 2.20 1nfdH1 VAL 84 HG13 0.05 0.06 0.08 -0.04 0.97 1.12 1nfdH1 VAL 84 HG23 0.02 0.00 0.13 -0.04 0.95 1.06 1nfdH1 ASP 85 H 0.02 0.06 -0.20 -0.55 8.40 7.73 1nfdH1 ASP 85 HA 0.03 0.09 0.33 -0.75 4.63 4.32 1nfdH1 ASP 85 HB2 0.01 0.05 0.14 -0.04 2.71 2.86 1nfdH1 ASP 85 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 1nfdH1 ASP 86 H 0.06 0.48 -1.00 -0.55 8.40 7.39 1nfdH1 ASP 86 HA 0.10 0.12 0.73 -0.75 4.63 4.83 1nfdH1 ASP 86 HB2 0.12 0.18 0.07 -0.04 2.71 3.04 1nfdH1 ASP 86 HB3 0.28 -0.06 -0.01 -0.04 2.70 2.88 1nfdH1 THR 87 H 0.08 0.74 0.28 -0.55 8.28 8.83 1nfdH1 THR 87 HA 0.11 0.12 0.50 -0.75 4.39 4.37 1nfdH1 THR 87 HB 0.07 -0.00 0.25 -0.04 4.32 4.60 1nfdH1 THR 87 HG23 0.07 -0.01 0.11 -0.04 1.22 1.34 1nfdH1 ALA 88 H 0.12 0.33 0.52 -0.55 8.40 8.82 1nfdH1 ALA 88 HA -0.01 0.07 0.45 -0.75 4.34 4.11 1nfdH1 ALA 88 HB3 -0.17 0.01 -0.22 -0.04 1.41 0.99 1nfdH1 ILE 89 H -0.04 0.54 0.28 -0.55 8.25 8.47 1nfdH1 ILE 89 HA -0.01 0.18 0.77 -0.75 4.18 4.36 1nfdH1 ILE 89 HB -0.11 0.06 0.07 -0.04 1.89 1.87 1nfdH1 ILE 89 HG12 0.02 0.02 0.15 -0.04 1.49 1.63 1nfdH1 ILE 89 HG13 0.08 0.09 0.03 -0.04 1.21 1.36 1nfdH1 ILE 89 HG23 -0.12 -0.08 -0.12 -0.04 0.93 0.56 1nfdH1 ILE 89 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1nfdH1 TYR 90 H 0.19 0.52 0.28 -0.55 8.29 8.73 1nfdH1 TYR 90 HA 0.18 0.21 0.81 -0.75 4.56 5.01 1nfdH1 TYR 90 HB2 -0.04 -0.01 0.09 -0.04 3.06 3.06 1nfdH1 TYR 90 HB3 0.08 -0.01 -0.12 -0.04 2.98 2.89 1nfdH1 TYR 90 HD2 -0.05 0.03 -0.09 -0.04 7.15 7.00 1nfdH1 TYR 90 HE2 0.06 0.01 -0.05 -0.04 6.85 6.82 1nfdH1 TYR 91 H 0.54 1.39 0.51 -0.55 8.29 10.18 1nfdH1 TYR 91 HA 0.33 0.04 0.83 -0.75 4.56 5.00 1nfdH1 TYR 91 HB2 0.48 0.03 0.08 -0.04 3.06 3.62 1nfdH1 TYR 91 HB3 0.61 -0.02 -0.07 -0.04 2.98 3.45 1nfdH1 TYR 91 HD2 0.24 0.12 -0.12 -0.04 7.15 7.35 1nfdH1 TYR 91 HE2 0.07 0.10 -0.06 -0.04 6.85 6.91 1nfdH1 CYS 92 H 0.14 0.13 0.19 -0.55 8.50 8.42 1nfdH1 CYS 92 HA -0.20 0.33 1.07 -0.75 4.58 5.02 1nfdH1 CYS 92 HB2 -0.72 0.13 0.11 -0.04 2.97 2.45 1nfdH1 CYS 92 HB3 -1.47 -0.04 -0.07 -0.04 2.97 1.35 1nfdH1 THR 93 H -0.22 0.23 0.16 -0.55 8.28 7.90 1nfdH1 THR 93 HA -0.41 0.38 0.99 -0.75 4.39 4.59 1nfdH1 THR 93 HB -1.92 0.03 -0.14 -0.04 4.32 2.25 1nfdH1 THR 93 HG23 -0.41 -0.00 -0.20 -0.04 1.22 0.56 1nfdH1 ARG 94 H -0.18 0.18 0.22 -0.55 8.46 8.12 1nfdH1 ARG 94 HA 0.22 0.28 0.86 -0.75 4.34 4.94 1nfdH1 ARG 94 HB2 -0.07 0.10 -0.01 -0.04 1.90 1.88 1nfdH1 ARG 94 HB3 -0.18 0.01 -0.31 -0.04 1.80 1.28 1nfdH1 ARG 94 HG2 -0.27 -0.14 -0.43 -0.04 1.67 0.79 1nfdH1 ARG 94 HG3 -0.76 0.01 -0.26 -0.04 1.67 0.62 1nfdH1 ARG 94 HD2 -1.69 0.02 -0.19 -0.04 3.22 1.32 1nfdH1 ARG 94 HD3 -0.58 0.08 -0.15 -0.04 3.22 2.52 1nfdH1 ALA 95 H 0.35 0.68 0.26 -0.55 8.40 9.14 1nfdH1 ALA 95 HA -0.12 0.11 0.96 -0.75 4.34 4.53 1nfdH1 ALA 95 HB3 -0.06 0.01 0.02 -0.04 1.41 1.34 1nfdH1 GLY 96 H 0.07 0.91 0.33 -0.55 8.43 9.19 1nfdH1 GLY 96 HA2 -0.57 0.32 1.06 -0.51 4.01 4.31 1nfdH1 GLY 96 HA3 -0.55 -0.12 0.48 -0.51 4.01 3.30 1nfdH1 ARG 97 H -0.43 0.16 0.24 -0.55 8.46 7.87 1nfdH1 ARG 97 HA -0.40 0.15 0.51 -0.75 4.34 3.84 1nfdH1 ARG 97 HB2 -0.25 0.00 0.20 -0.04 1.90 1.80 1nfdH1 ARG 97 HB3 -0.32 -0.01 0.04 -0.04 1.80 1.47 1nfdH1 ARG 97 HG2 -0.58 0.03 0.09 -0.04 1.67 1.16 1nfdH1 ARG 97 HG3 -0.29 0.01 0.06 -0.04 1.67 1.41 1nfdH1 ARG 97 HD2 -0.10 0.00 0.03 -0.04 3.22 3.11 1nfdH1 ARG 97 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 1nfdH1 PHE 98 H -0.06 -0.14 -0.02 -0.55 8.34 7.57 1nfdH1 PHE 98 HA -0.10 0.30 0.89 -0.75 4.62 4.96 1nfdH1 PHE 98 HB2 -0.10 -0.05 0.00 -0.04 3.15 2.96 1nfdH1 PHE 98 HB3 -0.10 0.04 0.06 -0.04 3.06 3.02 1nfdH1 PHE 98 HD2 -0.07 -0.03 -0.02 -0.04 7.28 7.11 1nfdH1 PHE 98 HE2 -0.05 -0.00 -0.02 -0.04 7.38 7.26 1nfdH1 PHE 98 HZ -0.04 -0.00 -0.02 -0.04 7.32 7.21 1nfdH1 ASP 99 H -0.15 -0.12 0.01 -0.55 8.40 7.59 1nfdH1 ASP 99 HA -0.31 0.23 0.83 -0.75 4.63 4.63 1nfdH1 ASP 99 HB2 0.15 -0.07 0.07 -0.04 2.71 2.82 1nfdH1 ASP 99 HB3 -0.04 0.05 0.02 -0.04 2.70 2.68 1nfdH1 HIS 100 H -0.27 0.26 0.05 -0.55 8.41 7.91 1nfdH1 HIS 100 HA -0.46 0.13 1.10 -0.75 4.63 4.64 1nfdH1 HIS 100 HB2 -0.24 0.03 0.09 -0.04 3.26 3.11 1nfdH1 HIS 100 HB3 -0.66 0.03 -0.01 -0.04 3.20 2.51 1nfdH1 HIS 100 HD2 -0.10 0.01 -0.10 -0.04 6.97 6.73 1nfdH1 HIS 100 HE1 -0.30 0.20 -0.50 -0.04 7.75 7.10 1nfdH1 PHE 100 H -0.30 0.68 0.31 -0.55 8.34 8.47 1nfdH1 PHE 100 HA -0.28 -0.03 0.34 -0.75 4.62 3.90 1nfdH1 PHE 100 HB2 0.12 0.22 0.09 -0.04 3.15 3.55 1nfdH1 PHE 100 HB3 0.26 -0.00 0.12 -0.04 3.06 3.40 1nfdH1 PHE 100 HD2 -0.22 0.02 -0.09 -0.04 7.28 6.95 1nfdH1 PHE 100 HE2 -0.83 -0.01 -0.17 -0.04 7.38 6.33 1nfdH1 PHE 100 HZ -0.39 -0.00 -0.13 -0.04 7.32 6.75 1nfdH1 ASP 101 H 0.00 -0.04 -0.16 -0.55 8.40 7.66 1nfdH1 ASP 101 HA 0.08 0.21 0.60 -0.75 4.63 4.77 1nfdH1 ASP 101 HB2 -0.22 0.06 -0.05 -0.04 2.71 2.46 1nfdH1 ASP 101 HB3 -0.03 0.01 -0.02 -0.04 2.70 2.62 1nfdH1 TYR 102 H 0.14 -0.03 0.02 -0.55 8.29 7.87 1nfdH1 TYR 102 HA 0.10 0.22 0.84 -0.75 4.56 4.97 1nfdH1 TYR 102 HB2 -0.21 -0.10 -0.01 -0.04 3.06 2.70 1nfdH1 TYR 102 HB3 -0.07 0.10 -0.15 -0.04 2.98 2.82 1nfdH1 TYR 102 HD2 -0.15 -0.01 -0.02 -0.04 7.15 6.93 1nfdH1 TYR 102 HE2 -0.08 0.01 0.01 -0.04 6.85 6.75 1nfdH1 TRP 103 H 0.34 0.29 0.20 -0.55 7.97 8.24 1nfdH1 TRP 103 HA 0.08 0.21 0.86 -0.75 4.62 5.01 1nfdH1 TRP 103 HB2 0.00 0.01 0.04 -0.04 3.23 3.25 1nfdH1 TRP 103 HB3 0.08 0.07 -0.02 -0.04 3.23 3.32 1nfdH1 TRP 103 HD1 -0.03 0.14 -0.54 -0.04 7.22 6.74 1nfdH1 TRP 103 HE1 0.03 0.42 -0.10 -0.04 10.20 10.50 1nfdH1 TRP 103 HE3 0.04 0.02 -0.16 -0.04 7.59 7.45 1nfdH1 TRP 103 HZ2 -0.17 0.01 -0.07 -0.04 7.44 7.17 1nfdH1 TRP 103 HZ3 0.01 0.01 -0.17 -0.04 7.13 6.93 1nfdH1 TRP 103 HH2 -0.14 -0.04 -0.13 -0.04 7.19 6.84 1nfdH1 GLY 104 H 0.26 0.19 0.21 -0.55 8.43 8.54 1nfdH1 GLY 104 HA2 0.14 0.27 0.76 -0.51 4.01 4.68 1nfdH1 GLY 104 HA3 0.15 -0.11 0.40 -0.51 4.01 3.94 1nfdH1 GLN 105 H 0.12 0.16 0.33 -0.55 8.47 8.53 1nfdH1 GLN 105 HA 0.16 0.10 0.46 -0.75 4.36 4.32 1nfdH1 GLN 105 HB2 0.08 -0.01 0.23 -0.04 2.15 2.41 1nfdH1 GLN 105 HB3 0.07 0.05 0.14 -0.04 2.02 2.25 1nfdH1 GLN 105 HG2 0.06 -0.02 0.03 -0.04 2.40 2.43 1nfdH1 GLN 105 HG3 0.07 -0.01 -0.04 -0.04 2.39 2.37 1nfdH1 GLN 105 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 1nfdH1 GLN 105 HE22 0.05 -0.02 0.02 -0.04 7.69 7.69 1nfdH1 GLY 106 H 0.09 -0.05 0.03 -0.55 8.43 7.94 1nfdH1 GLY 106 HA2 -0.17 0.20 0.28 -0.51 4.01 3.81 1nfdH1 GLY 106 HA3 -0.38 0.18 0.76 -0.51 4.01 4.07 1nfdH1 THR 107 H -0.11 0.16 0.05 -0.55 8.28 7.84 1nfdH1 THR 107 HA 0.02 0.07 0.48 -0.75 4.39 4.21 1nfdH1 THR 107 HB 0.09 0.18 -0.29 -0.04 4.32 4.26 1nfdH1 THR 107 HG23 0.13 0.06 -0.02 -0.04 1.22 1.35 1nfdH1 MET 108 H 0.02 0.16 0.11 -0.55 8.47 8.21 1nfdH1 MET 108 HA 0.05 0.20 0.71 -0.75 4.52 4.72 1nfdH1 MET 108 HB2 0.00 0.03 0.04 -0.04 2.15 2.19 1nfdH1 MET 108 HB3 0.01 -0.03 0.08 -0.04 2.03 2.05 1nfdH1 MET 108 HG2 0.00 -0.08 -0.21 -0.04 2.63 2.30 1nfdH1 MET 108 HG3 0.03 0.07 -0.28 -0.04 2.56 2.34 1nfdH1 MET 108 HE3 0.01 0.00 -0.16 -0.04 2.10 1.91 1nfdH1 VAL 109 H 0.11 0.64 0.33 -0.55 8.24 8.77 1nfdH1 VAL 109 HA 0.05 -0.02 1.02 -0.75 4.13 4.42 1nfdH1 VAL 109 HB 0.34 0.18 0.27 -0.04 2.12 2.87 1nfdH1 VAL 109 HG13 0.11 -0.01 -0.26 -0.04 0.97 0.77 1nfdH1 VAL 109 HG23 -0.08 -0.00 -0.08 -0.04 0.95 0.75 1nfdH1 THR 110 H 0.06 0.54 0.03 -0.55 8.28 8.37 1nfdH1 THR 110 HA 0.09 0.16 1.02 -0.75 4.39 4.91 1nfdH1 THR 110 HB 0.14 -0.07 0.11 -0.04 4.32 4.47 1nfdH1 THR 110 HG23 0.03 0.03 -0.12 -0.04 1.22 1.11 1nfdH1 VAL 111 H 0.10 0.21 0.11 -0.55 8.24 8.10 1nfdH1 VAL 111 HA 0.07 0.48 0.84 -0.75 4.13 4.76 1nfdH1 VAL 111 HB 0.07 -0.05 0.11 -0.04 2.12 2.21 1nfdH1 VAL 111 HG13 0.05 -0.03 -0.57 -0.04 0.97 0.38 1nfdH1 VAL 111 HG23 0.10 0.02 -0.27 -0.04 0.95 0.75 1nfdH1 SER 112 H 0.08 0.51 0.06 -0.55 8.46 8.57 1nfdH1 SER 112 HA 0.04 0.04 0.59 -0.75 4.49 4.41 1nfdH1 SER 112 HB2 0.18 0.02 -0.35 -0.04 3.95 3.76 1nfdH1 SER 112 HB3 0.13 0.01 -0.18 -0.04 3.93 3.85 1nfdH1 SER 113 H -0.02 0.15 0.07 -0.55 8.46 8.12 1nfdH1 SER 113 HA -0.03 0.15 0.67 -0.75 4.49 4.52 1nfdH1 SER 113 HB2 -0.04 0.04 0.25 -0.04 3.95 4.16 1nfdH1 SER 113 HB3 -0.02 0.02 0.12 -0.04 3.93 4.02 1nfdH1 ALA 114 H -0.11 0.48 -0.31 -0.55 8.40 7.91 1nfdH1 ALA 114 HA -0.18 0.15 0.63 -0.75 4.34 4.19 1nfdH1 ALA 114 HB3 -0.52 0.01 -0.12 -0.04 1.41 0.74 1nfdH1 THR 115 H -0.22 0.24 0.10 -0.55 8.28 7.86 1nfdH1 THR 115 HA -0.05 0.21 1.04 -0.75 4.39 4.84 1nfdH1 THR 115 HB -0.06 -0.01 -0.01 -0.04 4.32 4.21 1nfdH1 THR 115 HG23 0.01 0.02 -0.15 -0.04 1.22 1.05 1nfdH1 THR 116 H 0.08 0.13 0.12 -0.55 8.28 8.06 1nfdH1 THR 116 HA 0.29 -0.05 0.36 -0.75 4.39 4.24 1nfdH1 THR 116 HB 0.10 0.02 0.16 -0.04 4.32 4.56 1nfdH1 THR 116 HG23 0.25 -0.01 -0.16 -0.04 1.22 1.26 1nfdH1 THR 117 H 0.20 0.02 0.21 -0.55 8.28 8.15 1nfdH1 THR 117 HA 0.03 0.11 0.96 -0.75 4.39 4.73 1nfdH1 THR 117 HB 0.07 -0.14 0.14 -0.04 4.32 4.35 1nfdH1 THR 117 HG23 0.02 0.20 0.06 -0.04 1.22 1.46 1nfdH1 ALA 118 H 0.01 0.12 0.01 -0.55 8.40 7.99 1nfdH1 ALA 118 HA -0.25 -0.08 0.32 -0.75 4.34 3.57 1nfdH1 ALA 118 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 1nfdH1 PRO 119 HA 0.08 0.09 -0.03 -0.51 4.44 4.07 1nfdH1 PRO 119 HB2 -0.09 -0.04 -0.15 -0.04 2.28 1.95 1nfdH1 PRO 119 HB3 -0.05 -0.03 -0.09 -0.04 2.02 1.81 1nfdH1 PRO 119 HG2 -0.13 0.02 -0.09 -0.04 2.03 1.78 1nfdH1 PRO 119 HG3 -0.22 0.00 -0.06 -0.04 2.03 1.72 1nfdH1 PRO 119 HD2 -0.31 0.10 0.15 -0.04 3.68 3.58 1nfdH1 PRO 119 HD3 -1.10 0.03 0.11 -0.04 3.65 2.65 1nfdH1 SER 120 H 0.06 0.20 0.17 -0.55 8.46 8.35 1nfdH1 SER 120 HA -0.08 0.06 0.76 -0.75 4.49 4.47 1nfdH1 SER 120 HB2 0.20 0.07 0.23 -0.04 3.95 4.40 1nfdH1 SER 120 HB3 0.02 -0.05 0.04 -0.04 3.93 3.89 1nfdH1 VAL 121 H -0.17 0.17 0.06 -0.55 8.24 7.75 1nfdH1 VAL 121 HA -0.02 0.22 0.55 -0.75 4.13 4.14 1nfdH1 VAL 121 HB -0.10 -0.04 -0.14 -0.04 2.12 1.80 1nfdH1 VAL 121 HG13 -0.11 -0.00 -0.13 -0.04 0.97 0.68 1nfdH1 VAL 121 HG23 -0.15 0.01 -0.10 -0.04 0.95 0.67 1nfdH1 TYR 122 H 0.14 0.19 0.13 -0.55 8.29 8.20 1nfdH1 TYR 122 HA 0.00 0.25 1.00 -0.75 4.56 5.06 1nfdH1 TYR 122 HB2 0.00 -0.00 0.16 -0.04 3.06 3.18 1nfdH1 TYR 122 HB3 0.01 0.07 0.00 -0.04 2.98 3.02 1nfdH1 TYR 122 HD2 0.00 0.11 -0.05 -0.04 7.15 7.16 1nfdH1 TYR 122 HE2 0.00 0.00 -0.05 -0.04 6.85 6.77 1nfdH1 PRO 123 HA 0.10 0.12 0.54 -0.51 4.44 4.69 1nfdH1 PRO 123 HB2 0.09 0.02 0.04 -0.04 2.28 2.38 1nfdH1 PRO 123 HB3 0.10 0.07 0.08 -0.04 2.02 2.23 1nfdH1 PRO 123 HG2 0.05 0.04 0.04 -0.04 2.03 2.12 1nfdH1 PRO 123 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 1nfdH1 PRO 123 HD2 0.09 0.11 0.21 -0.04 3.68 4.06 1nfdH1 PRO 123 HD3 -0.03 0.23 0.15 -0.04 3.65 3.97 1nfdH1 LEU 124 H 0.13 0.45 0.20 -0.55 8.37 8.60 1nfdH1 LEU 124 HA 0.06 0.17 0.84 -0.75 4.35 4.66 1nfdH1 LEU 124 HB2 0.09 -0.26 0.06 -0.04 1.64 1.50 1nfdH1 LEU 124 HB3 0.04 0.02 -0.05 -0.04 1.64 1.61 1nfdH1 LEU 124 HG 0.08 0.14 -0.26 -0.04 1.64 1.57 1nfdH1 LEU 124 HD13 0.08 -0.03 -0.29 -0.04 0.93 0.64 1nfdH1 LEU 124 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 1nfdH1 ALA 125 H 0.04 0.29 0.13 -0.55 8.40 8.31 1nfdH1 ALA 125 HA 0.01 0.17 0.75 -0.75 4.34 4.51 1nfdH1 ALA 125 HB3 0.08 0.02 -0.10 -0.04 1.41 1.37 1nfdH1 PRO 126 HA 0.02 0.15 0.66 -0.51 4.44 4.76 1nfdH1 PRO 126 HB2 0.01 -0.37 0.29 -0.04 2.28 2.17 1nfdH1 PRO 126 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1nfdH1 PRO 126 HG2 -0.05 -0.03 0.16 -0.04 2.03 2.07 1nfdH1 PRO 126 HG3 -0.06 0.12 0.14 -0.04 2.03 2.18 1nfdH1 PRO 126 HD2 -0.01 0.11 0.10 -0.04 3.68 3.84 1nfdH1 PRO 126 HD3 -0.05 0.26 0.30 -0.04 3.65 4.11 1nfdH1 ALA 127 H 0.04 0.10 0.16 -0.55 8.40 8.15 1nfdH1 ALA 127 HA 0.09 0.00 0.36 -0.75 4.34 4.03 1nfdH1 ALA 127 HB3 0.11 0.11 0.23 -0.04 1.41 1.82 1nfdH1 CYS 128 H 0.03 0.06 -0.15 -0.55 8.50 7.89 1nfdH1 CYS 128 HA 0.03 0.21 0.56 -0.75 4.58 4.62 1nfdH1 CYS 128 HB2 0.02 -0.02 0.07 -0.04 2.97 2.99 1nfdH1 CYS 128 HB3 0.02 -0.01 0.19 -0.04 2.97 3.12 1nfdH1 ASP 129 H 0.04 0.46 -0.57 -0.55 8.40 7.78 1nfdH1 ASP 129 HA 0.03 -0.06 0.18 -0.75 4.63 4.03 1nfdH1 ASP 129 HB2 0.02 0.06 0.09 -0.04 2.71 2.85 1nfdH1 ASP 129 HB3 0.02 -0.04 0.14 -0.04 2.70 2.79 1nfdH1 SER 130 H 0.02 -0.01 -0.13 -0.55 8.46 7.79 1nfdH1 SER 130 HA 0.01 0.10 0.58 -0.75 4.49 4.42 1nfdH1 SER 130 HB2 0.01 0.02 0.07 -0.04 3.95 4.00 1nfdH1 SER 130 HB3 0.01 0.05 0.11 -0.04 3.93 4.05 1nfdH1 THR 131 H 0.01 0.41 0.20 -0.55 8.28 8.35 1nfdH1 THR 131 HA 0.01 -0.15 0.29 -0.75 4.39 3.79 1nfdH1 THR 131 HB 0.01 0.02 0.11 -0.04 4.32 4.41 1nfdH1 THR 131 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 1nfdH1 THR 132 H 0.01 -0.38 0.25 -0.55 8.28 7.61 1nfdH1 THR 132 HA 0.01 0.01 0.30 -0.75 4.39 3.95 1nfdH1 THR 132 HB 0.01 -0.08 0.23 -0.04 4.32 4.44 1nfdH1 THR 132 HG23 0.01 0.11 0.25 -0.04 1.22 1.55 1nfdH1 SER 133 H 0.01 -0.12 0.17 -0.55 8.46 7.97 1nfdH1 SER 133 HA 0.01 0.10 0.63 -0.75 4.49 4.48 1nfdH1 SER 133 HB2 0.02 0.02 0.00 -0.04 3.95 3.95 1nfdH1 SER 133 HB3 0.02 0.03 0.15 -0.04 3.93 4.09 1nfdH1 THR 134 H 0.01 0.25 0.21 -0.55 8.28 8.20 1nfdH1 THR 134 HA 0.01 0.21 0.75 -0.75 4.39 4.61 1nfdH1 THR 134 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 1nfdH1 THR 134 HG23 0.01 0.00 0.12 -0.04 1.22 1.31 1nfdH1 THR 135 H 0.02 -0.01 -0.29 -0.55 8.28 7.45 1nfdH1 THR 135 HA 0.01 0.11 0.37 -0.75 4.39 4.12 1nfdH1 THR 135 HB 0.08 0.09 0.19 -0.04 4.32 4.64 1nfdH1 THR 135 HG23 0.04 -0.04 0.09 -0.04 1.22 1.27 1nfdH1 ASP 136 H 0.01 1.94 1.16 -0.55 8.40 10.96 1nfdH1 ASP 136 HA 0.02 -0.03 0.38 -0.75 4.63 4.25 1nfdH1 ASP 136 HB2 0.01 -0.02 0.18 -0.04 2.71 2.83 1nfdH1 ASP 136 HB3 0.00 -0.02 0.21 -0.04 2.70 2.86 1nfdH1 THR 137 H -0.01 0.07 -0.23 -0.55 8.28 7.57 1nfdH1 THR 137 HA 0.00 0.02 0.92 -0.75 4.39 4.58 1nfdH1 THR 137 HB -0.10 0.02 -0.07 -0.04 4.32 4.13 1nfdH1 THR 137 HG23 -0.04 -0.00 -0.51 -0.04 1.22 0.62 1nfdH1 VAL 138 H -0.23 0.76 0.35 -0.55 8.24 8.58 1nfdH1 VAL 138 HA -0.24 0.07 0.90 -0.75 4.13 4.11 1nfdH1 VAL 138 HB -1.21 0.00 -0.05 -0.04 2.12 0.82 1nfdH1 VAL 138 HG13 -1.44 0.00 -0.16 -0.04 0.97 -0.67 1nfdH1 VAL 138 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.83 1nfdH1 THR 139 H -0.25 0.13 0.24 -0.55 8.28 7.85 1nfdH1 THR 139 HA -0.30 0.72 1.31 -0.75 4.39 5.36 1nfdH1 THR 139 HB -0.09 -0.02 -0.05 -0.04 4.32 4.12 1nfdH1 THR 139 HG23 -0.12 -0.06 -0.11 -0.04 1.22 0.89 1nfdH1 LEU 140 H -0.19 0.33 0.44 -0.55 8.37 8.40 1nfdH1 LEU 140 HA -0.04 -0.02 0.35 -0.75 4.35 3.88 1nfdH1 LEU 140 HB2 -0.00 0.42 0.42 -0.04 1.64 2.44 1nfdH1 LEU 140 HB3 -0.14 0.07 0.28 -0.04 1.64 1.81 1nfdH1 LEU 140 HG -0.32 -0.05 -0.19 -0.04 1.64 1.04 1nfdH1 LEU 140 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1nfdH1 LEU 140 HD23 -0.52 -0.04 -0.29 -0.04 0.89 0.00 1nfdH1 GLY 141 H 0.14 0.36 0.29 -0.55 8.43 8.67 1nfdH1 GLY 141 HA2 0.81 0.06 0.49 -0.51 4.01 4.86 1nfdH1 GLY 141 HA3 0.36 0.31 0.66 -0.51 4.01 4.83 1nfdH1 CYS 142 H 0.23 0.16 0.33 -0.55 8.50 8.67 1nfdH1 CYS 142 HA 0.09 0.16 0.62 -0.75 4.58 4.70 1nfdH1 CYS 142 HB2 -0.13 -0.02 -0.01 -0.04 2.97 2.77 1nfdH1 CYS 142 HB3 -0.08 -0.05 -0.11 -0.04 2.97 2.70 1nfdH1 LEU 143 H 0.09 0.39 0.10 -0.55 8.37 8.40 1nfdH1 LEU 143 HA 0.06 0.22 1.00 -0.75 4.35 4.87 1nfdH1 LEU 143 HB2 0.06 -0.01 0.01 -0.04 1.64 1.66 1nfdH1 LEU 143 HB3 0.14 -0.00 0.28 -0.04 1.64 2.02 1nfdH1 LEU 143 HG 0.07 0.00 -0.05 -0.04 1.64 1.62 1nfdH1 LEU 143 HD13 0.05 0.03 -0.31 -0.04 0.93 0.67 1nfdH1 LEU 143 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1nfdH1 VAL 144 H 0.03 0.52 0.19 -0.55 8.24 8.43 1nfdH1 VAL 144 HA 0.01 0.01 0.32 -0.75 4.13 3.72 1nfdH1 VAL 144 HB -0.10 -0.07 0.05 -0.04 2.12 1.96 1nfdH1 VAL 144 HG13 -0.17 -0.02 -0.11 -0.04 0.97 0.62 1nfdH1 VAL 144 HG23 -0.07 0.14 0.01 -0.04 0.95 0.99 1nfdH1 LYS 145 H 0.13 0.57 0.43 -0.55 8.42 9.00 1nfdH1 LYS 145 HA 0.24 0.14 0.93 -0.75 4.32 4.88 1nfdH1 LYS 145 HB2 0.08 -0.03 0.06 -0.04 1.87 1.94 1nfdH1 LYS 145 HB3 0.13 0.14 0.02 -0.04 1.79 2.04 1nfdH1 LYS 145 HG2 0.10 0.03 -0.53 -0.04 1.46 1.02 1nfdH1 LYS 145 HG3 0.03 -0.01 -0.05 -0.04 1.46 1.39 1nfdH1 LYS 145 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 1nfdH1 LYS 145 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 1nfdH1 LYS 145 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.81 1nfdH1 LYS 145 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 1nfdH1 GLY 146 H 0.15 0.51 0.27 -0.55 8.43 8.81 1nfdH1 GLY 146 HA2 0.07 -0.02 0.34 -0.51 4.01 3.89 1nfdH1 GLY 146 HA3 0.10 0.21 0.93 -0.51 4.01 4.73 1nfdH1 TYR 147 H 0.38 0.10 0.02 -0.55 8.29 8.24 1nfdH1 TYR 147 HA 0.02 0.77 0.89 -0.75 4.56 5.48 1nfdH1 TYR 147 HB2 0.05 -0.07 0.00 -0.04 3.06 3.00 1nfdH1 TYR 147 HB3 -0.07 -0.08 -0.09 -0.04 2.98 2.70 1nfdH1 TYR 147 HD2 0.20 0.01 -0.27 -0.04 7.15 7.06 1nfdH1 TYR 147 HE2 0.05 0.01 -0.28 -0.04 6.85 6.59 1nfdH1 PHE 148 H 0.43 0.06 0.18 -0.55 8.34 8.46 1nfdH1 PHE 148 HA -0.20 0.03 0.91 -0.75 4.62 4.61 1nfdH1 PHE 148 HB2 -0.23 0.19 0.12 -0.04 3.15 3.18 1nfdH1 PHE 148 HB3 -0.02 -0.07 0.02 -0.04 3.06 2.94 1nfdH1 PHE 148 HD2 -0.15 0.02 -0.13 -0.04 7.28 6.97 1nfdH1 PHE 148 HE2 -0.02 -0.05 -0.18 -0.04 7.38 7.09 1nfdH1 PHE 148 HZ 0.02 -0.06 -0.22 -0.04 7.32 7.02 1nfdH1 PRO 149 HA -0.27 0.03 0.33 -0.51 4.44 4.02 1nfdH1 PRO 149 HB2 0.02 0.07 0.02 -0.04 2.28 2.35 1nfdH1 PRO 149 HB3 0.09 -0.02 0.15 -0.04 2.02 2.20 1nfdH1 PRO 149 HG2 0.48 0.03 0.05 -0.04 2.03 2.56 1nfdH1 PRO 149 HG3 0.42 0.03 0.08 -0.04 2.03 2.52 1nfdH1 PRO 149 HD2 0.74 0.15 0.19 -0.04 3.68 4.72 1nfdH1 PRO 149 HD3 0.56 0.10 0.26 -0.04 3.65 4.53 1nfdH1 GLU 150 H -0.04 -0.03 0.07 -0.55 8.60 8.06 1nfdH1 GLU 150 HA -0.06 0.03 0.25 -0.75 4.29 3.75 1nfdH1 GLU 150 HB2 -0.04 -0.10 0.07 -0.04 2.09 1.98 1nfdH1 GLU 150 HB3 -0.04 0.15 0.06 -0.04 1.99 2.12 1nfdH1 GLU 150 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 1nfdH1 GLU 150 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1nfdH1 PRO 151 HA 0.02 0.06 0.40 -0.51 4.44 4.41 1nfdH1 PRO 151 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.21 1nfdH1 PRO 151 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1nfdH1 PRO 151 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 1nfdH1 PRO 151 HG3 -0.05 0.05 0.06 -0.04 2.03 2.05 1nfdH1 PRO 151 HD2 -0.03 0.06 0.14 -0.04 3.68 3.81 1nfdH1 PRO 151 HD3 -0.04 0.07 0.16 -0.04 3.65 3.79 1nfdH1 VAL 152 H -0.01 0.13 0.13 -0.55 8.24 7.94 1nfdH1 VAL 152 HA -0.06 0.12 0.82 -0.75 4.13 4.26 1nfdH1 VAL 152 HB -0.12 0.43 0.34 -0.04 2.12 2.72 1nfdH1 VAL 152 HG13 -0.03 -0.03 -0.13 -0.04 0.97 0.74 1nfdH1 VAL 152 HG23 -0.29 -0.03 -0.13 -0.04 0.95 0.46 1nfdH1 THR 153 H -0.07 0.35 0.14 -0.55 8.28 8.15 1nfdH1 THR 153 HA -0.04 0.23 0.97 -0.75 4.39 4.80 1nfdH1 THR 153 HB -0.03 0.05 -0.02 -0.04 4.32 4.28 1nfdH1 THR 153 HG23 -0.04 -0.02 -0.14 -0.04 1.22 0.99 1nfdH1 VAL 154 H -0.04 0.21 0.03 -0.55 8.24 7.89 1nfdH1 VAL 154 HA -0.16 0.20 0.80 -0.75 4.13 4.21 1nfdH1 VAL 154 HB -0.04 -0.01 0.02 -0.04 2.12 2.04 1nfdH1 VAL 154 HG13 -0.23 -0.01 -0.18 -0.04 0.97 0.51 1nfdH1 VAL 154 HG23 -0.12 -0.01 -0.24 -0.04 0.95 0.54 1nfdH1 SER 156 H -0.16 0.59 0.15 -0.55 8.46 8.49 1nfdH1 SER 156 HA 0.01 0.23 0.75 -0.75 4.49 4.72 1nfdH1 SER 156 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 1nfdH1 SER 156 HB3 -0.06 0.13 0.10 -0.04 3.93 4.06 1nfdH1 TRP 157 H 0.17 0.19 0.15 -0.55 7.97 7.93 1nfdH1 TRP 157 HA 0.00 0.14 0.89 -0.75 4.62 4.90 1nfdH1 TRP 157 HB2 -0.00 0.16 0.05 -0.04 3.23 3.39 1nfdH1 TRP 157 HB3 -0.00 0.02 -0.07 -0.04 3.23 3.14 1nfdH1 TRP 157 HD1 0.00 -0.02 -0.22 -0.04 7.22 6.94 1nfdH1 TRP 157 HE1 0.03 -0.06 -0.23 -0.04 10.20 9.89 1nfdH1 TRP 157 HE3 0.01 0.23 -0.27 -0.04 7.59 7.52 1nfdH1 TRP 157 HZ2 0.02 0.24 0.04 -0.04 7.44 7.70 1nfdH1 TRP 157 HZ3 0.01 0.16 -0.41 -0.04 7.13 6.84 1nfdH1 TRP 157 HH2 0.00 0.06 -0.13 -0.04 7.19 7.08 1nfdH1 ASN 162 H 0.21 0.54 0.10 -0.55 8.53 8.83 1nfdH1 ASN 162 HA 0.11 0.02 0.26 -0.75 4.76 4.40 1nfdH1 ASN 162 HB2 0.17 -0.00 -0.44 -0.04 2.88 2.56 1nfdH1 ASN 162 HB3 0.09 -0.03 0.20 -0.04 2.79 3.02 1nfdH1 ASN 162 HD21 0.08 0.26 0.08 -0.04 7.03 7.42 1nfdH1 ASN 162 HD22 0.07 -0.08 0.03 -0.04 7.74 7.72 1nfdH1 SER 163 H 0.05 -0.02 -0.47 -0.55 8.46 7.46 1nfdH1 SER 163 HA 0.02 -0.01 0.20 -0.75 4.49 3.94 1nfdH1 SER 163 HB2 0.02 0.03 0.21 -0.04 3.95 4.18 1nfdH1 SER 163 HB3 0.01 -0.00 -0.01 -0.04 3.93 3.89 1nfdH1 GLY 164 H 0.09 0.03 -0.19 -0.55 8.43 7.81 1nfdH1 GLY 164 HA2 0.07 -0.01 0.31 -0.51 4.01 3.86 1nfdH1 GLY 164 HA3 0.04 0.12 0.57 -0.51 4.01 4.24 1nfdH1 ALA 165 H 0.05 0.41 -0.36 -0.55 8.40 7.95 1nfdH1 ALA 165 HA 0.03 -0.04 0.32 -0.75 4.34 3.90 1nfdH1 ALA 165 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 1nfdH1 LEU 166 H 0.09 0.17 -0.45 -0.55 8.37 7.64 1nfdH1 LEU 166 HA 0.00 0.00 0.67 -0.75 4.35 4.27 1nfdH1 LEU 166 HB2 0.14 -0.04 -0.08 -0.04 1.64 1.61 1nfdH1 LEU 166 HB3 -0.07 0.02 -0.12 -0.04 1.64 1.43 1nfdH1 LEU 166 HG 0.06 -0.03 -0.12 -0.04 1.64 1.50 1nfdH1 LEU 166 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.77 1nfdH1 LEU 166 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 1nfdH1 THR 167 H -0.01 -0.03 0.29 -0.55 8.28 7.98 1nfdH1 THR 167 HA 0.04 0.18 0.94 -0.75 4.39 4.78 1nfdH1 THR 167 HB 0.01 -0.04 0.07 -0.04 4.32 4.31 1nfdH1 THR 167 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.16 1nfdH1 SER 168 H -0.04 0.01 0.23 -0.55 8.46 8.12 1nfdH1 SER 168 HA -0.06 0.12 0.82 -0.75 4.49 4.62 1nfdH1 SER 168 HB2 -0.06 0.06 0.04 -0.04 3.95 3.95 1nfdH1 SER 168 HB3 -0.04 0.02 0.12 -0.04 3.93 3.99 1nfdH1 GLY 169 H -0.14 0.19 0.22 -0.55 8.43 8.14 1nfdH1 GLY 169 HA2 -0.25 0.03 0.37 -0.51 4.01 3.64 1nfdH1 GLY 169 HA3 -0.21 0.24 0.77 -0.51 4.01 4.30 1nfdH1 VAL 171 H -0.18 0.13 -0.21 -0.55 8.24 7.42 1nfdH1 VAL 171 HA -0.27 0.34 0.69 -0.75 4.13 4.14 1nfdH1 VAL 171 HB -0.03 0.11 -0.02 -0.04 2.12 2.13 1nfdH1 VAL 171 HG13 0.16 -0.05 -0.18 -0.04 0.97 0.86 1nfdH1 VAL 171 HG23 -0.12 0.02 -0.17 -0.04 0.95 0.65 1nfdH1 HIS 172 H 0.13 0.46 0.10 -0.55 8.41 8.55 1nfdH1 HIS 172 HA -0.15 0.12 0.62 -0.75 4.63 4.48 1nfdH1 HIS 172 HB2 0.04 -0.10 -0.05 -0.04 3.26 3.12 1nfdH1 HIS 172 HB3 -0.57 -0.02 0.03 -0.04 3.20 2.60 1nfdH1 HIS 172 HD2 -0.01 -0.06 -0.13 -0.04 6.97 6.73 1nfdH1 HIS 172 HE1 -0.09 -0.06 0.00 -0.04 7.75 7.56 1nfdH1 THR 173 H 0.06 0.19 0.06 -0.55 8.28 8.05 1nfdH1 THR 173 HA 0.26 0.18 0.88 -0.75 4.39 4.96 1nfdH1 THR 173 HB 0.06 -0.03 0.23 -0.04 4.32 4.53 1nfdH1 THR 173 HG23 0.08 0.03 -0.05 -0.04 1.22 1.24 1nfdH1 PHE 174 H 0.79 0.30 0.25 -0.55 8.34 9.13 1nfdH1 PHE 174 HA 0.01 0.08 0.53 -0.75 4.62 4.48 1nfdH1 PHE 174 HB2 0.04 -0.02 0.07 -0.04 3.15 3.19 1nfdH1 PHE 174 HB3 0.01 0.04 0.16 -0.04 3.06 3.23 1nfdH1 PHE 174 HD2 0.03 0.08 0.12 -0.04 7.28 7.48 1nfdH1 PHE 174 HE2 0.05 -0.06 0.04 -0.04 7.38 7.37 1nfdH1 PHE 174 HZ 0.07 -0.05 -0.04 -0.04 7.32 7.26 1nfdH1 PRO 175 HA 0.06 0.02 0.59 -0.51 4.44 4.61 1nfdH1 PRO 175 HB2 0.05 0.10 0.05 -0.04 2.28 2.44 1nfdH1 PRO 175 HB3 0.03 -0.00 0.12 -0.04 2.02 2.13 1nfdH1 PRO 175 HG2 0.06 0.02 0.11 -0.04 2.03 2.18 1nfdH1 PRO 175 HG3 0.03 0.03 0.10 -0.04 2.03 2.16 1nfdH1 PRO 175 HD2 0.21 0.09 0.22 -0.04 3.68 4.16 1nfdH1 PRO 175 HD3 0.13 0.08 0.25 -0.04 3.65 4.07 1nfdH1 SER 176 H 0.03 0.03 0.17 -0.55 8.46 8.14 1nfdH1 SER 176 HA 0.11 0.21 0.44 -0.75 4.49 4.49 1nfdH1 SER 176 HB2 -0.10 -0.08 0.10 -0.04 3.95 3.83 1nfdH1 SER 176 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 1nfdH1 VAL 177 H 0.12 0.19 0.31 -0.55 8.24 8.31 1nfdH1 VAL 177 HA 0.10 0.09 0.79 -0.75 4.13 4.35 1nfdH1 VAL 177 HB 0.09 0.01 0.05 -0.04 2.12 2.22 1nfdH1 VAL 177 HG13 0.10 -0.02 -0.27 -0.04 0.97 0.74 1nfdH1 VAL 177 HG23 0.06 0.04 -0.16 -0.04 0.95 0.85 1nfdH1 LEU 178 H 0.14 0.15 0.08 -0.55 8.37 8.19 1nfdH1 LEU 178 HA 0.13 0.11 0.44 -0.75 4.35 4.28 1nfdH1 LEU 178 HB2 0.15 0.00 0.09 -0.04 1.64 1.84 1nfdH1 LEU 178 HB3 0.06 -0.02 0.10 -0.04 1.64 1.74 1nfdH1 LEU 178 HG 0.10 0.02 -0.06 -0.04 1.64 1.65 1nfdH1 LEU 178 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1nfdH1 LEU 178 HD23 -0.21 0.02 -0.21 -0.04 0.89 0.45 1nfdH1 HIS 179 H 0.07 0.66 0.15 -0.55 8.41 8.74 1nfdH1 HIS 179 HA -0.00 0.07 0.91 -0.75 4.63 4.85 1nfdH1 HIS 179 HB2 0.02 0.00 -0.21 -0.04 3.26 3.04 1nfdH1 HIS 179 HB3 0.00 0.15 0.14 -0.04 3.20 3.45 1nfdH1 HIS 179 HD2 0.01 0.01 -0.03 -0.04 6.97 6.91 1nfdH1 HIS 179 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1nfdH1 SER 180 H -0.23 0.17 0.08 -0.55 8.46 7.93 1nfdH1 SER 180 HA -0.11 0.01 0.33 -0.75 4.49 3.97 1nfdH1 SER 180 HB2 0.02 0.13 0.17 -0.04 3.95 4.23 1nfdH1 SER 180 HB3 -0.06 0.00 0.14 -0.04 3.93 3.98 1nfdH1 GLY 183 H -0.07 0.03 -0.26 -0.55 8.43 7.59 1nfdH1 GLY 183 HA2 -0.08 -0.05 0.22 -0.51 4.01 3.59 1nfdH1 GLY 183 HA3 -0.09 0.09 0.38 -0.51 4.01 3.87 1nfdH1 LEU 184 H -0.03 0.59 -0.64 -0.55 8.37 7.74 1nfdH1 LEU 184 HA -0.09 0.12 0.91 -0.75 4.35 4.54 1nfdH1 LEU 184 HB2 0.03 0.11 0.10 -0.04 1.64 1.84 1nfdH1 LEU 184 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 1nfdH1 LEU 184 HG -0.03 0.01 -0.20 -0.04 1.64 1.37 1nfdH1 LEU 184 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1nfdH1 LEU 184 HD23 0.01 0.03 -0.18 -0.04 0.89 0.71 1nfdH1 TYR 185 H -0.27 0.58 0.49 -0.55 8.29 8.54 1nfdH1 TYR 185 HA -0.15 0.18 0.65 -0.75 4.56 4.49 1nfdH1 TYR 185 HB2 -1.43 0.11 -0.12 -0.04 3.06 1.59 1nfdH1 TYR 185 HB3 -0.85 -0.11 0.01 -0.04 2.98 1.98 1nfdH1 TYR 185 HD2 -0.22 -0.03 -0.22 -0.04 7.15 6.64 1nfdH1 TYR 185 HE2 -0.25 0.07 -0.05 -0.04 6.85 6.57 1nfdH1 SER 186 H 0.13 0.13 0.36 -0.55 8.46 8.54 1nfdH1 SER 186 HA 0.39 0.18 0.78 -0.75 4.49 5.08 1nfdH1 SER 186 HB2 0.08 0.02 0.01 -0.04 3.95 4.03 1nfdH1 SER 186 HB3 0.09 -0.02 -0.00 -0.04 3.93 3.96 1nfdH1 LEU 187 H 0.21 0.95 0.34 -0.55 8.37 9.33 1nfdH1 LEU 187 HA 0.12 0.08 0.57 -0.75 4.35 4.37 1nfdH1 LEU 187 HB2 0.25 -0.01 -0.28 -0.04 1.64 1.55 1nfdH1 LEU 187 HB3 0.09 -0.07 -0.06 -0.04 1.64 1.56 1nfdH1 LEU 187 HG 0.13 0.09 -0.10 -0.04 1.64 1.71 1nfdH1 LEU 187 HD13 0.13 0.30 -0.16 -0.04 0.93 1.17 1nfdH1 LEU 187 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.76 1nfdH1 SER 188 H 0.08 0.20 0.18 -0.55 8.46 8.37 1nfdH1 SER 188 HA 0.07 0.49 1.24 -0.75 4.49 5.55 1nfdH1 SER 188 HB2 0.03 0.00 0.02 -0.04 3.95 3.96 1nfdH1 SER 188 HB3 -0.02 -0.04 -0.05 -0.04 3.93 3.78 1nfdH1 SER 189 H 0.20 0.15 0.31 -0.55 8.46 8.57 1nfdH1 SER 189 HA 0.41 0.33 0.97 -0.75 4.49 5.45 1nfdH1 SER 189 HB2 0.18 0.02 -0.14 -0.04 3.95 3.98 1nfdH1 SER 189 HB3 0.26 -0.08 0.10 -0.04 3.93 4.17 1nfdH1 SER 190 H 0.48 0.49 0.26 -0.55 8.46 9.14 1nfdH1 SER 190 HA 0.14 0.44 0.88 -0.75 4.49 5.19 1nfdH1 SER 190 HB2 0.36 -0.04 0.04 -0.04 3.95 4.27 1nfdH1 SER 190 HB3 0.28 -0.01 0.02 -0.04 3.93 4.18 1nfdH1 VAL 191 H -0.20 0.12 0.37 -0.55 8.24 7.97 1nfdH1 VAL 191 HA -0.40 0.48 0.60 -0.75 4.13 4.06 1nfdH1 VAL 191 HB -0.79 -0.05 -0.08 -0.04 2.12 1.15 1nfdH1 VAL 191 HG13 -0.52 -0.02 -0.27 -0.04 0.97 0.11 1nfdH1 VAL 191 HG23 -1.81 -0.02 -0.39 -0.04 0.95 -1.31 1nfdH1 THR 192 H -0.29 0.32 0.26 -0.55 8.28 8.02 1nfdH1 THR 192 HA -0.27 0.53 1.34 -0.75 4.39 5.24 1nfdH1 THR 192 HB -0.15 -0.05 0.11 -0.04 4.32 4.18 1nfdH1 THR 192 HG23 -0.13 -0.04 -0.21 -0.04 1.22 0.81 1nfdH1 VAL 193 H -0.28 0.53 0.30 -0.55 8.24 8.24 1nfdH1 VAL 193 HA -0.08 0.23 0.96 -0.75 4.13 4.48 1nfdH1 VAL 193 HB 0.04 0.05 0.05 -0.04 2.12 2.23 1nfdH1 VAL 193 HG13 -0.11 0.00 -0.20 -0.04 0.97 0.63 1nfdH1 VAL 193 HG23 -0.12 0.00 -0.18 -0.04 0.95 0.61 1nfdH1 PRO 194 HA 0.06 0.18 0.72 -0.51 4.44 4.90 1nfdH1 PRO 194 HB2 0.08 -0.03 0.03 -0.04 2.28 2.31 1nfdH1 PRO 194 HB3 0.04 0.09 0.13 -0.04 2.02 2.25 1nfdH1 PRO 194 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 1nfdH1 PRO 194 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1nfdH1 PRO 194 HD2 0.07 0.10 0.16 -0.04 3.68 3.96 1nfdH1 PRO 194 HD3 -0.00 0.17 0.24 -0.04 3.65 4.01 1nfdH1 SER 195 H 0.16 0.39 0.15 -0.55 8.46 8.62 1nfdH1 SER 195 HA 0.84 0.01 0.27 -0.75 4.49 4.85 1nfdH1 SER 195 HB2 0.12 -0.05 -0.01 -0.04 3.95 3.98 1nfdH1 SER 195 HB3 0.24 -0.03 0.04 -0.04 3.93 4.14 1nfdH1 SER 196 H 0.11 0.07 -0.38 -0.55 8.46 7.72 1nfdH1 SER 196 HA -0.25 0.14 0.81 -0.75 4.49 4.44 1nfdH1 SER 196 HB2 -0.03 0.02 0.23 -0.04 3.95 4.13 1nfdH1 SER 196 HB3 -0.08 0.00 0.08 -0.04 3.93 3.89 1nfdH1 THR 198 H 0.23 0.16 -0.20 -0.55 8.28 7.92 1nfdH1 THR 198 HA 0.04 0.22 1.06 -0.75 4.39 4.95 1nfdH1 THR 198 HB 0.24 0.22 -0.03 -0.04 4.32 4.71 1nfdH1 THR 198 HG23 0.16 -0.01 -0.20 -0.04 1.22 1.12 1nfdH1 TRP 199 H 0.36 0.09 0.10 -0.55 7.97 7.97 1nfdH1 TRP 199 HA -0.01 0.36 1.05 -0.75 4.62 5.27 1nfdH1 TRP 199 HB2 -0.01 0.07 -0.05 -0.04 3.23 3.20 1nfdH1 TRP 199 HB3 -0.04 -0.05 -0.09 -0.04 3.23 3.01 1nfdH1 TRP 199 HD1 0.01 0.06 -0.16 -0.04 7.22 7.08 1nfdH1 TRP 199 HE1 0.00 -0.03 -0.03 -0.04 10.20 10.10 1nfdH1 TRP 199 HE3 -0.03 -0.18 -0.03 -0.04 7.59 7.31 1nfdH1 TRP 199 HZ2 -0.01 -0.08 0.04 -0.04 7.44 7.35 1nfdH1 TRP 199 HZ3 -0.02 -0.39 -0.14 -0.04 7.13 6.54 1nfdH1 TRP 199 HH2 -0.01 -0.13 0.10 -0.04 7.19 7.10 1nfdH1 PRO 200 HA -0.21 0.11 0.32 -0.51 4.44 4.15 1nfdH1 PRO 200 HB2 -0.35 0.03 -0.03 -0.04 2.28 1.89 1nfdH1 PRO 200 HB3 -0.43 0.02 0.11 -0.04 2.02 1.68 1nfdH1 PRO 200 HG2 -0.78 0.01 0.01 -0.04 2.03 1.23 1nfdH1 PRO 200 HG3 -1.16 0.06 0.09 -0.04 2.03 0.97 1nfdH1 PRO 200 HD2 -1.96 -0.20 0.24 -0.04 3.68 1.72 1nfdH1 PRO 200 HD3 -5.63 0.15 0.17 -0.04 3.65 -1.71 1nfdH1 LYS 202 H -0.22 -0.17 -1.11 -0.55 8.42 6.36 1nfdH1 LYS 202 HA -0.08 0.14 0.73 -0.75 4.32 4.36 1nfdH1 LYS 202 HB2 -0.14 -0.07 -0.16 -0.04 1.87 1.46 1nfdH1 LYS 202 HB3 -0.07 0.03 -0.14 -0.04 1.79 1.56 1nfdH1 LYS 202 HG2 -0.05 0.01 -0.00 -0.04 1.46 1.38 1nfdH1 LYS 202 HG3 -0.06 -0.05 -0.07 -0.04 1.46 1.24 1nfdH1 LYS 202 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 1nfdH1 LYS 202 HD3 -0.02 0.08 -0.31 -0.04 1.68 1.38 1nfdH1 LYS 202 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1nfdH1 LYS 202 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.89 1nfdH1 GLN 203 H -0.00 0.07 -0.12 -0.55 8.47 7.87 1nfdH1 GLN 203 HA 0.03 0.07 0.69 -0.75 4.36 4.40 1nfdH1 GLN 203 HB2 0.03 -0.12 0.11 -0.04 2.15 2.13 1nfdH1 GLN 203 HB3 0.06 0.68 0.34 -0.04 2.02 3.06 1nfdH1 GLN 203 HG2 0.07 -0.08 -0.05 -0.04 2.40 2.30 1nfdH1 GLN 203 HG3 0.08 0.11 -0.46 -0.04 2.39 2.09 1nfdH1 GLN 203 HE21 0.04 -0.09 0.04 -0.04 6.97 6.92 1nfdH1 GLN 203 HE22 0.06 0.11 0.03 -0.04 7.69 7.85 1nfdH1 PRO 204 HA 0.09 0.09 0.41 -0.51 4.44 4.53 1nfdH1 PRO 204 HB2 0.08 -0.11 -0.01 -0.04 2.28 2.20 1nfdH1 PRO 204 HB3 0.06 0.05 0.06 -0.04 2.02 2.14 1nfdH1 PRO 204 HG2 0.06 -0.01 0.13 -0.04 2.03 2.17 1nfdH1 PRO 204 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 1nfdH1 PRO 204 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1nfdH1 PRO 204 HD3 0.04 0.19 0.21 -0.04 3.65 4.04 1nfdH1 ILE 205 H 0.16 0.26 0.02 -0.55 8.25 8.14 1nfdH1 ILE 205 HA 0.17 0.16 0.79 -0.75 4.18 4.54 1nfdH1 ILE 205 HB 0.21 0.09 0.10 -0.04 1.89 2.26 1nfdH1 ILE 205 HG12 0.09 0.08 -0.16 -0.04 1.49 1.45 1nfdH1 ILE 205 HG13 0.27 -0.01 -0.13 -0.04 1.21 1.30 1nfdH1 ILE 205 HG23 0.09 -0.02 0.02 -0.04 0.93 0.98 1nfdH1 ILE 205 HD13 -0.21 -0.02 -0.14 -0.04 0.88 0.47 1nfdH1 THR 206 H 0.21 0.17 -0.21 -0.55 8.28 7.90 1nfdH1 THR 206 HA 0.17 0.18 0.73 -0.75 4.39 4.72 1nfdH1 THR 206 HB 0.09 -0.07 -0.06 -0.04 4.32 4.23 1nfdH1 THR 206 HG23 0.00 0.01 -0.28 -0.04 1.22 0.91 1nfdH1 CYS 208 H -0.12 0.26 0.11 -0.55 8.50 8.21 1nfdH1 CYS 208 HA -0.71 0.14 1.00 -0.75 4.58 4.26 1nfdH1 CYS 208 HB2 -2.25 0.15 -0.00 -0.04 2.97 0.83 1nfdH1 CYS 208 HB3 -1.81 0.07 -0.12 -0.04 2.97 1.07 1nfdH1 ASN 209 H -0.33 0.26 -0.15 -0.55 8.53 7.76 1nfdH1 ASN 209 HA -0.15 0.25 0.95 -0.75 4.76 5.06 1nfdH1 ASN 209 HB2 -0.10 -0.17 0.07 -0.04 2.88 2.64 1nfdH1 ASN 209 HB3 -0.08 0.17 0.01 -0.04 2.79 2.85 1nfdH1 ASN 209 HD21 0.00 0.08 -0.14 -0.04 7.03 6.93 1nfdH1 ASN 209 HD22 -0.02 -0.12 -0.07 -0.04 7.74 7.49 1nfdH1 VAL 210 H -0.16 0.17 0.00 -0.55 8.24 7.71 1nfdH1 VAL 210 HA -0.16 0.17 0.79 -0.75 4.13 4.17 1nfdH1 VAL 210 HB -0.12 -0.04 -0.04 -0.04 2.12 1.88 1nfdH1 VAL 210 HG13 -0.13 0.02 0.01 -0.04 0.97 0.82 1nfdH1 VAL 210 HG23 -0.20 -0.00 -0.14 -0.04 0.95 0.57 1nfdH1 ALA 211 H -0.09 0.58 0.43 -0.55 8.40 8.77 1nfdH1 ALA 211 HA -0.02 0.47 0.83 -0.75 4.34 4.87 1nfdH1 ALA 211 HB3 -0.04 -0.04 -0.05 -0.04 1.41 1.25 1nfdH1 HIS 212 H 0.05 0.12 -0.03 -0.55 8.41 8.00 1nfdH1 HIS 212 HA -0.05 0.16 0.65 -0.75 4.63 4.64 1nfdH1 HIS 212 HB2 -0.07 0.10 -0.15 -0.04 3.26 3.10 1nfdH1 HIS 212 HB3 -0.01 0.09 0.12 -0.04 3.20 3.36 1nfdH1 HIS 212 HD2 0.08 0.10 -0.07 -0.04 6.97 7.04 1nfdH1 HIS 212 HE1 0.12 -0.01 -0.04 -0.04 7.75 7.78 1nfdH1 PRO 213 HA -0.04 0.02 0.26 -0.51 4.44 4.17 1nfdH1 PRO 213 HB2 -0.09 0.04 -0.10 -0.04 2.28 2.09 1nfdH1 PRO 213 HB3 -0.05 0.03 0.02 -0.04 2.02 1.98 1nfdH1 PRO 213 HG2 -0.10 0.32 0.01 -0.04 2.03 2.22 1nfdH1 PRO 213 HG3 -0.05 0.03 -0.04 -0.04 2.03 1.92 1nfdH1 PRO 213 HD2 -0.10 0.19 0.12 -0.04 3.68 3.84 1nfdH1 PRO 213 HD3 -0.05 0.05 -0.07 -0.04 3.65 3.54 1nfdH1 ALA 214 H -0.49 0.08 -0.50 -0.55 8.40 6.94 1nfdH1 ALA 214 HA -0.05 0.02 0.39 -0.75 4.34 3.95 1nfdH1 ALA 214 HB3 -0.15 -0.03 0.05 -0.04 1.41 1.24 1nfdH1 SER 215 H 0.44 0.16 -0.06 -0.55 8.46 8.45 1nfdH1 SER 215 HA 0.10 0.16 0.99 -0.75 4.49 4.99 1nfdH1 SER 215 HB2 0.23 -0.06 0.07 -0.04 3.95 4.15 1nfdH1 SER 215 HB3 0.10 0.06 -0.06 -0.04 3.93 3.99 1nfdH1 SER 216 H 0.05 0.18 0.05 -0.55 8.46 8.19 1nfdH1 SER 216 HA 0.03 -0.02 0.24 -0.75 4.49 3.99 1nfdH1 SER 216 HB2 0.03 -0.00 0.14 -0.04 3.95 4.07 1nfdH1 SER 216 HB3 0.02 -0.00 0.18 -0.04 3.93 4.08 1nfdH1 THR 217 H 0.06 0.01 -0.10 -0.55 8.28 7.70 1nfdH1 THR 217 HA 0.01 0.25 0.90 -0.75 4.39 4.79 1nfdH1 THR 217 HB 0.10 -0.37 0.17 -0.04 4.32 4.17 1nfdH1 THR 217 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 1nfdH1 LYS 218 H -0.00 0.30 -0.36 -0.55 8.42 7.81 1nfdH1 LYS 218 HA -0.02 0.10 0.53 -0.75 4.32 4.18 1nfdH1 LYS 218 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 1nfdH1 LYS 218 HB3 -0.01 0.01 0.08 -0.04 1.79 1.82 1nfdH1 LYS 218 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 1nfdH1 LYS 218 HG3 -0.00 0.00 -0.01 -0.04 1.46 1.41 1nfdH1 LYS 218 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.64 1nfdH1 LYS 218 HD3 -0.01 -0.06 -0.30 -0.04 1.68 1.27 1nfdH1 LYS 218 HE2 0.00 -0.05 -0.10 -0.04 2.99 2.81 1nfdH1 LYS 218 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 1nfdH1 VAL 219 H -0.05 0.69 0.10 -0.55 8.24 8.44 1nfdH1 VAL 219 HA -0.05 0.21 1.01 -0.75 4.13 4.55 1nfdH1 VAL 219 HB -0.06 0.02 -0.12 -0.04 2.12 1.91 1nfdH1 VAL 219 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.74 1nfdH1 VAL 219 HG23 -0.10 -0.02 -0.16 -0.04 0.95 0.63 1nfdH1 ASP 220 H -0.06 0.40 0.22 -0.55 8.40 8.42 1nfdH1 ASP 220 HA -0.09 0.15 0.72 -0.75 4.63 4.66 1nfdH1 ASP 220 HB2 -0.03 0.02 0.01 -0.04 2.71 2.67 1nfdH1 ASP 220 HB3 -0.03 -0.06 -0.07 -0.04 2.70 2.50 1nfdH1 LYS 221 H -0.09 0.31 0.10 -0.55 8.42 8.19 1nfdH1 LYS 221 HA -0.04 0.21 0.89 -0.75 4.32 4.63 1nfdH1 LYS 221 HB2 -0.09 0.00 -0.16 -0.04 1.87 1.58 1nfdH1 LYS 221 HB3 -0.08 -0.04 0.18 -0.04 1.79 1.81 1nfdH1 LYS 221 HG2 -0.06 0.02 -0.03 -0.04 1.46 1.35 1nfdH1 LYS 221 HG3 -0.01 -0.01 -0.15 -0.04 1.46 1.25 1nfdH1 LYS 221 HD2 -0.05 0.03 0.15 -0.04 1.69 1.78 1nfdH1 LYS 221 HD3 -0.10 0.05 0.06 -0.04 1.68 1.64 1nfdH1 LYS 221 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1nfdH1 LYS 221 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1nfdH1 LYS 222 H 0.00 0.19 -0.04 -0.55 8.42 8.02 1nfdH1 LYS 222 HA 0.07 -0.05 0.35 -0.75 4.32 3.94 1nfdH1 LYS 222 HB2 0.03 0.03 0.15 -0.04 1.87 2.04 1nfdH1 LYS 222 HB3 0.05 0.07 -0.03 -0.04 1.79 1.84 1nfdH1 LYS 222 HG2 0.02 -0.11 -0.03 -0.04 1.46 1.31 1nfdH1 LYS 222 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 1nfdH1 LYS 222 HD2 0.03 0.04 -0.02 -0.04 1.69 1.69 1nfdH1 LYS 222 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1nfdH1 LYS 222 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.87 1nfdH1 LYS 222 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1nfdH1 ILE 225 H 0.12 0.22 0.37 -0.55 8.25 8.42 1nfdH1 ILE 225 HA 0.09 -0.02 0.41 -0.75 4.18 3.90 1nfdH1 ILE 225 HB 0.20 0.12 0.27 -0.04 1.89 2.44 1nfdH1 ILE 225 HG12 0.10 -0.06 0.13 -0.04 1.49 1.62 1nfdH1 ILE 225 HG13 0.19 0.02 0.26 -0.04 1.21 1.64 1nfdH1 ILE 225 HG23 0.14 -0.01 -0.16 -0.04 0.93 0.85 1nfdH1 ILE 225 HD13 0.23 -0.00 0.18 -0.04 0.88 1.25 1nfdH1 GLU 226 H 0.07 0.11 0.28 -0.55 8.60 8.51 1nfdH1 GLU 226 HA 0.08 0.10 0.59 -0.75 4.29 4.32 1nfdH1 GLU 226 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 1nfdH1 GLU 226 HB3 0.05 0.15 0.03 -0.04 1.99 2.18 1nfdH1 GLU 226 HG2 0.03 -0.04 0.04 -0.04 2.34 2.34 1nfdH1 GLU 226 HG3 0.04 0.04 0.09 -0.04 2.34 2.47 1nfdH1 PRO 227 HA 0.12 0.06 0.43 -0.51 4.44 4.54 1nfdH1 PRO 227 HB2 0.06 0.04 0.04 -0.04 2.28 2.38 1nfdH1 PRO 227 HB3 0.09 -0.01 0.10 -0.04 2.02 2.15 1nfdH1 PRO 227 HG2 0.03 0.06 0.00 -0.04 2.03 2.09 1nfdH1 PRO 227 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1nfdH1 PRO 227 HD2 0.05 0.05 0.19 -0.04 3.68 3.93 1nfdH1 PRO 227 HD3 0.06 0.17 0.16 -0.04 3.65 4.00 1nfdH1 ARG 228 H 0.07 0.06 0.03 -0.55 8.46 8.08 1nfdH1 ARG 228 HA 0.05 0.13 0.15 -0.75 4.34 3.92 1nfdH1 ARG 228 HB2 0.05 0.06 0.09 -0.04 1.90 2.06 1nfdH1 ARG 228 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 1nfdH1 ARG 228 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 1nfdH1 ARG 228 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 1nfdH1 ARG 228 HD2 0.04 0.04 0.02 -0.04 3.22 3.28 1nfdH1 ARG 228 HD3 0.04 0.05 0.01 -0.04 3.22 3.28