============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 6 0.840 3.843 36.310 44.575 -99.200 -91.000 TYR 12 0.840 -0.137 31.207 45.773 -99.200 -91.000 PHE 33 1.000 17.534 17.752 48.550 -99.200 -91.000 TRP 34 1.040 17.547 12.519 42.281 -99.200 -91.000 TRP6 34 1.020 17.833 12.645 39.942 -99.200 -91.000 TYR 35 0.840 21.698 13.955 48.196 -99.200 -91.000 HIS 39 0.900 17.551 23.733 36.513 -99.200 -91.000 TYR 41 0.840 25.858 21.057 43.122 -99.200 -91.000 PHE 43 1.000 15.853 27.066 45.652 -99.200 -91.000 TRP 50 1.040 14.514 32.276 52.730 -99.200 -91.000 TRP6 50 1.020 13.049 30.458 53.101 -99.200 -91.000 HIS 59 0.900 9.959 22.059 62.367 -99.200 -91.000 PHE 60 1.000 14.221 24.436 55.065 -99.200 -91.000 PHE 67 1.000 8.921 13.215 42.656 -99.200 -91.000 TRP 71 1.040 14.645 10.798 40.208 -99.200 -91.000 TRP6 71 1.020 13.642 12.931 40.364 -99.200 -91.000 HIS 74 0.900 21.184 9.274 43.456 -99.200 -91.000 PHE 77 1.000 17.803 14.956 52.636 -99.200 -91.000 HIS 86 0.900 24.583 22.189 52.983 -99.200 -91.000 HIS 89 0.900 22.859 16.592 53.191 -99.200 -91.000 PHE 93 1.000 22.715 18.736 46.080 -99.200 -91.000 HIS 97 0.900 23.894 17.362 39.819 -99.200 -91.000 HIS 100 0.900 29.640 13.947 34.782 -99.200 -91.000 PHE 111 1.000 31.309 10.704 47.406 -99.200 -91.000 PHE 122 1.000 25.319 5.756 53.786 -99.200 -91.000 TYR 126 0.840 20.832 2.953 51.639 -99.200 -91.000 PHE 129 1.000 10.546 -2.797 60.209 -99.200 -91.000 TYR 143 0.840 3.797 18.056 51.354 -99.200 -91.000 TYR 156 0.840 -0.902 29.031 50.804 -99.200 -91.000 PHE 158 1.000 6.629 28.348 47.338 -99.200 -91.000 TYR 175 0.840 1.878 36.815 49.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h93A1 SER 1 HA -0.07 -0.07 0.15 -0.75 4.49 3.75 3h93A1 SER 1 HB2 -0.25 -0.02 0.01 -0.04 3.95 3.64 3h93A1 SER 1 HB3 -0.05 -0.02 -0.00 -0.04 3.93 3.83 3h93A1 ASN 2 H -0.26 0.11 0.11 -0.55 8.53 7.95 3h93A1 ASN 2 HA 0.09 0.24 0.57 -0.75 4.76 4.91 3h93A1 ASN 2 HB2 0.09 -0.15 0.19 -0.04 2.88 2.97 3h93A1 ASN 2 HB3 0.08 0.21 -0.07 -0.04 2.79 2.98 3h93A1 ASN 2 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.92 3h93A1 ASN 2 HD22 0.01 0.09 -0.10 -0.04 7.74 7.70 3h93A1 ALA 3 H 0.16 0.22 0.14 -0.55 8.40 8.37 3h93A1 ALA 3 HA 0.06 0.09 0.31 -0.75 4.34 4.04 3h93A1 ALA 3 HB3 0.15 0.03 0.09 -0.04 1.41 1.64 3h93A1 ASP 4 H -0.05 0.03 -0.27 -0.55 8.40 7.56 3h93A1 ASP 4 HA -0.05 0.11 0.39 -0.75 4.63 4.33 3h93A1 ASP 4 HB2 -0.09 -0.03 -0.02 -0.04 2.71 2.52 3h93A1 ASP 4 HB3 -0.07 0.04 0.03 -0.04 2.70 2.66 3h93A1 ASP 5 H -0.34 0.43 -0.37 -0.55 8.40 7.57 3h93A1 ASP 5 HA -0.31 0.09 0.47 -0.75 4.63 4.12 3h93A1 ASP 5 HB2 -1.14 0.14 0.09 -0.04 2.71 1.76 3h93A1 ASP 5 HB3 -0.82 0.01 0.09 -0.04 2.70 1.94 3h93A1 TYR 6 H -0.17 0.46 -0.27 -0.55 8.29 7.76 3h93A1 TYR 6 HA -0.06 0.20 1.02 -0.75 4.56 4.97 3h93A1 TYR 6 HB2 0.02 -0.01 -0.10 -0.04 3.06 2.93 3h93A1 TYR 6 HB3 0.07 -0.10 -0.04 -0.04 2.98 2.87 3h93A1 TYR 6 HD2 -0.44 0.01 -0.15 -0.04 7.15 6.52 3h93A1 TYR 6 HE2 -0.46 0.03 -0.14 -0.04 6.85 6.24 3h93A1 THR 7 H 0.07 0.12 0.17 -0.55 8.28 8.08 3h93A1 THR 7 HA 0.00 0.22 0.87 -0.75 4.39 4.73 3h93A1 THR 7 HB -0.03 -0.10 0.16 -0.04 4.32 4.30 3h93A1 THR 7 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.13 3h93A1 ALA 8 H -0.05 0.19 0.07 -0.55 8.40 8.06 3h93A1 ALA 8 HA -0.86 0.02 0.47 -0.75 4.34 3.21 3h93A1 ALA 8 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 3h93A1 GLY 9 H -0.44 0.58 0.38 -0.55 8.43 8.41 3h93A1 GLY 9 HA2 -0.07 -0.06 0.48 -0.51 4.01 3.85 3h93A1 GLY 9 HA3 -0.07 0.13 0.82 -0.51 4.01 4.38 3h93A1 LYS 10 H -0.17 0.48 -0.11 -0.55 8.42 8.06 3h93A1 LYS 10 HA -0.03 0.18 0.89 -0.75 4.32 4.60 3h93A1 LYS 10 HB2 -0.04 -0.01 0.00 -0.04 1.87 1.79 3h93A1 LYS 10 HB3 -0.04 -0.12 0.27 -0.04 1.79 1.86 3h93A1 LYS 10 HG2 0.00 0.07 -0.11 -0.04 1.46 1.38 3h93A1 LYS 10 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 3h93A1 LYS 10 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 3h93A1 LYS 10 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 3h93A1 LYS 10 HE2 0.00 -0.08 0.06 -0.04 2.99 2.94 3h93A1 LYS 10 HE3 0.01 0.07 0.02 -0.04 2.99 3.04 3h93A1 GLU 11 H -0.03 0.10 0.22 -0.55 8.60 8.34 3h93A1 GLU 11 HA 0.05 0.26 0.42 -0.75 4.29 4.26 3h93A1 GLU 11 HB2 0.11 -0.12 0.07 -0.04 2.09 2.11 3h93A1 GLU 11 HB3 0.05 -0.04 -0.03 -0.04 1.99 1.93 3h93A1 GLU 11 HG2 0.23 0.05 0.11 -0.04 2.34 2.69 3h93A1 GLU 11 HG3 0.08 0.24 0.14 -0.04 2.34 2.76 3h93A1 TYR 12 H -0.27 0.11 -0.14 -0.55 8.29 7.45 3h93A1 TYR 12 HA 0.13 0.29 0.60 -0.75 4.56 4.82 3h93A1 TYR 12 HB2 0.13 0.05 -0.08 -0.04 3.06 3.12 3h93A1 TYR 12 HB3 -0.18 0.02 -0.22 -0.04 2.98 2.56 3h93A1 TYR 12 HD2 -0.06 0.04 -0.36 -0.04 7.15 6.73 3h93A1 TYR 12 HE2 0.03 0.02 -0.18 -0.04 6.85 6.68 3h93A1 VAL 13 H 0.29 0.67 0.31 -0.55 8.24 8.96 3h93A1 VAL 13 HA 0.04 0.04 0.95 -0.75 4.13 4.40 3h93A1 VAL 13 HB 0.12 0.00 0.10 -0.04 2.12 2.31 3h93A1 VAL 13 HG13 0.08 0.00 -0.20 -0.04 0.97 0.81 3h93A1 VAL 13 HG23 0.04 0.01 -0.10 -0.04 0.95 0.85 3h93A1 GLU 14 H 0.14 0.13 0.13 -0.55 8.60 8.46 3h93A1 GLU 14 HA 0.22 0.32 1.04 -0.75 4.29 5.11 3h93A1 GLU 14 HB2 0.43 -0.08 0.02 -0.04 2.09 2.41 3h93A1 GLU 14 HB3 0.16 -0.05 0.09 -0.04 1.99 2.15 3h93A1 GLU 14 HG2 0.04 0.15 -0.27 -0.04 2.34 2.21 3h93A1 GLU 14 HG3 -0.10 0.06 0.03 -0.04 2.34 2.29 3h93A1 LEU 15 H 0.01 0.71 0.30 -0.55 8.37 8.84 3h93A1 LEU 15 HA 0.05 0.04 0.54 -0.75 4.35 4.22 3h93A1 LEU 15 HB2 0.02 -0.00 0.05 -0.04 1.64 1.66 3h93A1 LEU 15 HB3 0.04 -0.00 -0.10 -0.04 1.64 1.54 3h93A1 LEU 15 HG 0.08 -0.02 -0.14 -0.04 1.64 1.51 3h93A1 LEU 15 HD13 0.16 0.06 -0.16 -0.04 0.93 0.94 3h93A1 LEU 15 HD23 0.09 0.06 -0.12 -0.04 0.89 0.88 3h93A1 SER 16 H 0.03 0.15 0.15 -0.55 8.46 8.24 3h93A1 SER 16 HA 0.02 0.11 0.45 -0.75 4.49 4.31 3h93A1 SER 16 HB2 0.01 -0.01 0.08 -0.04 3.95 4.00 3h93A1 SER 16 HB3 0.01 -0.00 0.06 -0.04 3.93 3.96 3h93A1 SER 17 H 0.02 0.07 -0.26 -0.55 8.46 7.74 3h93A1 SER 17 HA 0.00 0.00 0.86 -0.75 4.49 4.60 3h93A1 SER 17 HB2 0.00 0.00 -0.05 -0.04 3.95 3.87 3h93A1 SER 17 HB3 0.01 0.00 0.14 -0.04 3.93 4.03 3h93A1 PRO 18 HA 0.01 0.20 0.46 -0.51 4.44 4.60 3h93A1 PRO 18 HB2 -0.00 -0.04 -0.06 -0.04 2.28 2.14 3h93A1 PRO 18 HB3 -0.03 0.06 -0.04 -0.04 2.02 1.97 3h93A1 PRO 18 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.96 3h93A1 PRO 18 HG3 -0.04 0.08 0.00 -0.04 2.03 2.03 3h93A1 PRO 18 HD2 -0.00 0.06 0.10 -0.04 3.68 3.80 3h93A1 PRO 18 HD3 -0.00 0.25 -0.39 -0.04 3.65 3.46 3h93A1 VAL 19 H 0.08 0.56 0.32 -0.55 8.24 8.66 3h93A1 VAL 19 HA 0.01 0.14 0.63 -0.75 4.13 4.16 3h93A1 VAL 19 HB 0.26 -0.16 0.09 -0.04 2.12 2.27 3h93A1 VAL 19 HG13 -0.10 0.04 -0.07 -0.04 0.97 0.80 3h93A1 VAL 19 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3h93A1 PRO 20 HA 0.02 -0.01 0.38 -0.51 4.44 4.33 3h93A1 PRO 20 HB2 0.01 0.01 -0.03 -0.04 2.28 2.22 3h93A1 PRO 20 HB3 0.01 0.01 0.05 -0.04 2.02 2.04 3h93A1 PRO 20 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.04 3h93A1 PRO 20 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 3h93A1 PRO 20 HD2 -0.01 0.06 0.17 -0.04 3.68 3.87 3h93A1 PRO 20 HD3 0.00 0.26 0.24 -0.04 3.65 4.11 3h93A1 VAL 21 H 0.03 0.07 0.09 -0.55 8.24 7.89 3h93A1 VAL 21 HA 0.09 0.13 0.54 -0.75 4.13 4.13 3h93A1 VAL 21 HB 0.07 -0.10 0.02 -0.04 2.12 2.07 3h93A1 VAL 21 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 3h93A1 VAL 21 HG23 0.02 0.02 -0.21 -0.04 0.95 0.75 3h93A1 SER 22 H 0.09 0.10 0.06 -0.55 8.46 8.17 3h93A1 SER 22 HA 0.03 0.00 0.35 -0.75 4.49 4.12 3h93A1 SER 22 HB2 0.08 0.00 -0.03 -0.04 3.95 3.96 3h93A1 SER 22 HB3 0.09 0.00 0.04 -0.04 3.93 4.02 3h93A1 GLN 23 H -0.02 0.06 -0.23 -0.55 8.47 7.73 3h93A1 GLN 23 HA -0.12 0.29 0.95 -0.75 4.36 4.71 3h93A1 GLN 23 HB2 -0.73 -0.01 -0.11 -0.04 2.15 1.26 3h93A1 GLN 23 HB3 -0.44 -0.07 0.02 -0.04 2.02 1.49 3h93A1 GLN 23 HG2 -0.29 -0.02 -0.11 -0.04 2.40 1.95 3h93A1 GLN 23 HG3 -0.13 0.09 -0.31 -0.04 2.39 1.99 3h93A1 GLN 23 HE21 -0.06 -0.11 -0.00 -0.04 6.97 6.76 3h93A1 GLN 23 HE22 -0.06 0.49 -0.11 -0.04 7.69 7.96 3h93A1 PRO 24 HA -0.01 -0.01 0.42 -0.51 4.44 4.33 3h93A1 PRO 24 HB2 -0.02 0.02 0.00 -0.04 2.28 2.24 3h93A1 PRO 24 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 3h93A1 PRO 24 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 3h93A1 PRO 24 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 3h93A1 PRO 24 HD2 -0.05 0.09 0.17 -0.04 3.68 3.85 3h93A1 PRO 24 HD3 -0.03 0.32 -0.19 -0.04 3.65 3.70 3h93A1 GLY 25 H -0.00 0.12 0.16 -0.55 8.43 8.16 3h93A1 GLY 25 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 3h93A1 GLY 25 HA3 -0.01 0.12 0.46 -0.51 4.01 4.07 3h93A1 LYS 26 H -0.00 0.37 -0.27 -0.55 8.42 7.97 3h93A1 LYS 26 HA 0.03 0.24 0.88 -0.75 4.32 4.72 3h93A1 LYS 26 HB2 0.03 -0.03 -0.18 -0.04 1.87 1.65 3h93A1 LYS 26 HB3 0.08 -0.02 -0.38 -0.04 1.79 1.42 3h93A1 LYS 26 HG2 0.01 0.08 -0.24 -0.04 1.46 1.28 3h93A1 LYS 26 HG3 -0.02 0.01 -0.33 -0.04 1.46 1.08 3h93A1 LYS 26 HD2 0.06 -0.11 -0.22 -0.04 1.69 1.38 3h93A1 LYS 26 HD3 0.06 0.14 -0.29 -0.04 1.68 1.55 3h93A1 LYS 26 HE2 -0.00 -0.09 -0.08 -0.04 2.99 2.78 3h93A1 LYS 26 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3h93A1 ILE 27 H 0.05 0.82 0.33 -0.55 8.25 8.91 3h93A1 ILE 27 HA 0.06 0.03 0.72 -0.75 4.18 4.24 3h93A1 ILE 27 HB 0.06 -0.00 0.21 -0.04 1.89 2.12 3h93A1 ILE 27 HG12 0.04 -0.02 -0.04 -0.04 1.49 1.43 3h93A1 ILE 27 HG13 0.04 0.05 0.03 -0.04 1.21 1.28 3h93A1 ILE 27 HG23 0.09 -0.00 -0.04 -0.04 0.93 0.93 3h93A1 ILE 27 HD13 0.03 0.02 -0.01 -0.04 0.88 0.87 3h93A1 GLU 28 H 0.09 0.11 0.26 -0.55 8.60 8.51 3h93A1 GLU 28 HA 0.15 0.28 0.68 -0.75 4.29 4.65 3h93A1 GLU 28 HB2 0.11 0.01 0.12 -0.04 2.09 2.29 3h93A1 GLU 28 HB3 0.09 -0.18 0.12 -0.04 1.99 1.97 3h93A1 GLU 28 HG2 0.07 0.07 -0.19 -0.04 2.34 2.24 3h93A1 GLU 28 HG3 0.17 0.09 0.04 -0.04 2.34 2.60 3h93A1 VAL 29 H 0.12 0.69 0.36 -0.55 8.24 8.86 3h93A1 VAL 29 HA 0.15 0.25 0.88 -0.75 4.13 4.65 3h93A1 VAL 29 HB 0.45 -0.07 0.08 -0.04 2.12 2.55 3h93A1 VAL 29 HG13 0.56 -0.00 -0.17 -0.04 0.97 1.31 3h93A1 VAL 29 HG23 0.30 0.00 -0.19 -0.04 0.95 1.02 3h93A1 VAL 30 H -0.03 0.78 0.33 -0.55 8.24 8.77 3h93A1 VAL 30 HA -0.22 0.33 1.08 -0.75 4.13 4.57 3h93A1 VAL 30 HB -0.23 0.08 0.17 -0.04 2.12 2.09 3h93A1 VAL 30 HG13 -0.03 -0.03 -0.29 -0.04 0.97 0.57 3h93A1 VAL 30 HG23 -0.02 -0.03 -0.14 -0.04 0.95 0.72 3h93A1 GLU 31 H -0.24 0.50 0.39 -0.55 8.60 8.70 3h93A1 GLU 31 HA 0.00 0.41 0.95 -0.75 4.29 4.90 3h93A1 GLU 31 HB2 0.21 -0.01 0.02 -0.04 2.09 2.27 3h93A1 GLU 31 HB3 0.10 -0.06 0.13 -0.04 1.99 2.11 3h93A1 GLU 31 HG2 0.17 0.06 -0.26 -0.04 2.34 2.26 3h93A1 GLU 31 HG3 0.18 -0.01 -0.01 -0.04 2.34 2.46 3h93A1 LEU 32 H 0.03 0.70 0.24 -0.55 8.37 8.79 3h93A1 LEU 32 HA 0.03 0.42 1.01 -0.75 4.35 5.05 3h93A1 LEU 32 HB2 0.07 -0.09 0.11 -0.04 1.64 1.69 3h93A1 LEU 32 HB3 0.01 -0.03 -0.10 -0.04 1.64 1.47 3h93A1 LEU 32 HG 0.07 0.01 -0.21 -0.04 1.64 1.47 3h93A1 LEU 32 HD13 0.00 0.03 -0.16 -0.04 0.93 0.76 3h93A1 LEU 32 HD23 0.19 0.02 -0.14 -0.04 0.89 0.92 3h93A1 PHE 33 H -0.21 0.57 0.31 -0.55 8.34 8.46 3h93A1 PHE 33 HA 0.01 0.01 0.76 -0.75 4.62 4.64 3h93A1 PHE 33 HB2 0.03 -0.11 0.07 -0.04 3.15 3.10 3h93A1 PHE 33 HB3 0.00 0.07 -0.35 -0.04 3.06 2.74 3h93A1 PHE 33 HD2 -0.14 0.03 -0.36 -0.04 7.28 6.77 3h93A1 PHE 33 HE2 -0.87 0.02 -0.17 -0.04 7.38 6.32 3h93A1 PHE 33 HZ -0.97 0.04 -0.11 -0.04 7.32 6.24 3h93A1 TRP 34 H 0.19 0.16 0.18 -0.55 7.97 7.94 3h93A1 TRP 34 HA -0.52 0.25 0.89 -0.75 4.62 4.48 3h93A1 TRP 34 HB2 -0.80 0.16 0.05 -0.04 3.23 2.60 3h93A1 TRP 34 HB3 -0.77 -0.08 0.12 -0.04 3.23 2.46 3h93A1 TRP 34 HD1 -0.23 0.12 0.14 -0.04 7.22 7.20 3h93A1 TRP 34 HE1 0.28 0.18 -0.06 -0.04 10.20 10.55 3h93A1 TRP 34 HE3 -1.05 -0.05 -0.12 -0.04 7.59 6.33 3h93A1 TRP 34 HZ2 -0.07 0.08 -0.07 -0.04 7.44 7.34 3h93A1 TRP 34 HZ3 0.03 0.05 -0.14 -0.04 7.13 7.02 3h93A1 TRP 34 HH2 0.04 0.08 -0.05 -0.04 7.19 7.21 3h93A1 TYR 35 H -0.27 0.30 0.06 -0.55 8.29 7.83 3h93A1 TYR 35 HA -0.34 0.07 0.32 -0.75 4.56 3.86 3h93A1 TYR 35 HB2 -0.50 -0.01 0.06 -0.04 3.06 2.57 3h93A1 TYR 35 HB3 -0.63 0.06 -0.13 -0.04 2.98 2.25 3h93A1 TYR 35 HD2 -0.82 -0.01 0.01 -0.04 7.15 6.29 3h93A1 TYR 35 HE2 0.06 0.15 0.07 -0.04 6.85 7.08 3h93A1 GLY 36 H -2.84 0.01 -0.38 -0.55 8.43 4.67 3h93A1 GLY 36 HA2 -1.00 0.20 0.33 -0.51 4.01 3.03 3h93A1 GLY 36 HA3 -2.53 0.03 0.21 -0.51 4.01 1.22 3h93A1 CYS 37 H -0.62 0.40 -0.41 -0.55 8.50 7.32 3h93A1 CYS 37 HA 0.01 0.00 0.71 -0.75 4.58 4.54 3h93A1 CYS 37 HB2 0.32 0.09 0.07 -0.04 2.97 3.42 3h93A1 CYS 37 HB3 0.09 0.00 0.15 -0.04 2.97 3.17 3h93A1 PRO 38 HA -0.40 0.15 0.35 -0.51 4.44 4.03 3h93A1 PRO 38 HB2 -0.41 0.01 0.04 -0.04 2.28 1.88 3h93A1 PRO 38 HB3 -0.13 0.11 0.12 -0.04 2.02 2.07 3h93A1 PRO 38 HG2 -0.04 0.06 0.13 -0.04 2.03 2.14 3h93A1 PRO 38 HG3 0.09 0.16 0.13 -0.04 2.03 2.37 3h93A1 PRO 38 HD2 0.06 0.05 0.25 -0.04 3.68 4.00 3h93A1 PRO 38 HD3 0.10 0.34 0.38 -0.04 3.65 4.43 3h93A1 HIS 39 H -0.07 0.15 -0.14 -0.55 8.41 7.81 3h93A1 HIS 39 HA -0.03 0.15 0.57 -0.75 4.63 4.56 3h93A1 HIS 39 HB2 0.04 0.06 0.13 -0.04 3.26 3.45 3h93A1 HIS 39 HB3 -0.03 0.01 0.12 -0.04 3.20 3.26 3h93A1 HIS 39 HD2 0.07 0.04 0.07 -0.04 6.97 7.10 3h93A1 HIS 39 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 3h93A1 CYS 40 H 0.10 0.09 -0.32 -0.55 8.50 7.82 3h93A1 CYS 40 HA 0.14 0.00 0.52 -0.75 4.58 4.48 3h93A1 CYS 40 HB2 0.23 0.00 0.15 -0.04 2.97 3.31 3h93A1 CYS 40 HB3 0.32 0.00 -0.00 -0.04 2.97 3.24 3h93A1 TYR 41 H -0.07 0.45 -0.14 -0.55 8.29 7.98 3h93A1 TYR 41 HA -1.35 0.05 0.46 -0.75 4.56 2.97 3h93A1 TYR 41 HB2 -0.54 0.10 0.10 -0.04 3.06 2.67 3h93A1 TYR 41 HB3 -0.57 0.12 0.14 -0.04 2.98 2.62 3h93A1 TYR 41 HD2 -0.74 -0.01 0.05 -0.04 7.15 6.41 3h93A1 TYR 41 HE2 -0.08 -0.01 -0.05 -0.04 6.85 6.67 3h93A1 ALA 42 H -0.15 0.45 -0.10 -0.55 8.40 8.04 3h93A1 ALA 42 HA -0.31 0.07 0.37 -0.75 4.34 3.72 3h93A1 ALA 42 HB3 -0.05 0.00 0.12 -0.04 1.41 1.44 3h93A1 PHE 43 H 0.07 0.32 -0.44 -0.55 8.34 7.73 3h93A1 PHE 43 HA -0.09 0.03 0.51 -0.75 4.62 4.31 3h93A1 PHE 43 HB2 -0.04 0.10 0.16 -0.04 3.15 3.32 3h93A1 PHE 43 HB3 -0.08 0.07 0.13 -0.04 3.06 3.13 3h93A1 PHE 43 HD2 -0.07 0.02 0.02 -0.04 7.28 7.21 3h93A1 PHE 43 HE2 -0.09 0.09 -0.02 -0.04 7.38 7.32 3h93A1 PHE 43 HZ -0.18 0.05 -0.10 -0.04 7.32 7.05 3h93A1 GLU 44 H -0.17 0.40 -0.29 -0.55 8.60 8.00 3h93A1 GLU 44 HA -0.21 -0.06 0.31 -0.75 4.29 3.57 3h93A1 GLU 44 HB2 -0.38 0.07 0.16 -0.04 2.09 1.90 3h93A1 GLU 44 HB3 -0.17 0.15 0.13 -0.04 1.99 2.06 3h93A1 GLU 44 HG2 0.21 -0.01 -0.07 -0.04 2.34 2.44 3h93A1 GLU 44 HG3 0.11 -0.07 -0.14 -0.04 2.34 2.20 3h93A1 PRO 45 HA -0.09 0.06 0.47 -0.51 4.44 4.37 3h93A1 PRO 45 HB2 -0.08 0.02 0.02 -0.04 2.28 2.21 3h93A1 PRO 45 HB3 -0.06 -0.00 0.08 -0.04 2.02 1.99 3h93A1 PRO 45 HG2 -0.12 0.10 -0.03 -0.04 2.03 1.94 3h93A1 PRO 45 HG3 -0.15 0.02 0.03 -0.04 2.03 1.88 3h93A1 PRO 45 HD2 -0.17 0.18 -0.43 -0.04 3.68 3.22 3h93A1 PRO 45 HD3 -0.16 0.13 0.07 -0.04 3.65 3.65 3h93A1 THR 46 H -0.26 0.43 -0.51 -0.55 8.28 7.40 3h93A1 THR 46 HA -0.13 0.16 0.81 -0.75 4.39 4.47 3h93A1 THR 46 HB -0.44 0.14 0.20 -0.04 4.32 4.18 3h93A1 THR 46 HG23 -0.13 -0.03 -0.19 -0.04 1.22 0.83 3h93A1 ILE 47 H -0.69 0.54 0.13 -0.55 8.25 7.69 3h93A1 ILE 47 HA -0.34 0.00 0.32 -0.75 4.18 3.41 3h93A1 ILE 47 HB -1.35 0.00 0.03 -0.04 1.89 0.53 3h93A1 ILE 47 HG12 0.12 0.00 -0.09 -0.04 1.49 1.48 3h93A1 ILE 47 HG13 0.02 0.00 -0.16 -0.04 1.21 1.03 3h93A1 ILE 47 HG23 -0.30 0.04 -0.06 -0.04 0.93 0.56 3h93A1 ILE 47 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.70 3h93A1 VAL 48 H -0.21 0.55 -0.06 -0.55 8.24 7.97 3h93A1 VAL 48 HA -0.16 0.05 0.30 -0.75 4.13 3.57 3h93A1 VAL 48 HB -0.21 0.12 0.11 -0.04 2.12 2.09 3h93A1 VAL 48 HG13 -0.36 -0.01 -0.15 -0.04 0.97 0.41 3h93A1 VAL 48 HG23 -0.18 -0.01 0.02 -0.04 0.95 0.74 3h93A1 PRO 49 HA -0.08 0.05 0.40 -0.51 4.44 4.29 3h93A1 PRO 49 HB2 -0.02 0.07 -0.03 -0.04 2.28 2.27 3h93A1 PRO 49 HB3 -0.04 0.01 0.05 -0.04 2.02 1.99 3h93A1 PRO 49 HG2 -0.06 0.24 0.08 -0.04 2.03 2.25 3h93A1 PRO 49 HG3 -0.07 -0.03 0.03 -0.04 2.03 1.91 3h93A1 PRO 49 HD2 -0.11 0.14 -0.53 -0.04 3.68 3.14 3h93A1 PRO 49 HD3 -0.13 0.05 0.01 -0.04 3.65 3.54 3h93A1 TRP 50 H 0.10 0.31 -0.38 -0.55 7.97 7.46 3h93A1 TRP 50 HA -0.11 0.05 0.41 -0.75 4.62 4.21 3h93A1 TRP 50 HB2 -0.11 0.02 0.08 -0.04 3.23 3.18 3h93A1 TRP 50 HB3 -0.18 0.07 0.12 -0.04 3.23 3.19 3h93A1 TRP 50 HD1 -0.03 -0.01 -0.03 -0.04 7.22 7.11 3h93A1 TRP 50 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 3h93A1 TRP 50 HE3 -0.26 0.11 -0.13 -0.04 7.59 7.26 3h93A1 TRP 50 HZ2 0.06 -0.02 -0.15 -0.04 7.44 7.29 3h93A1 TRP 50 HZ3 0.07 0.01 -0.12 -0.04 7.13 7.05 3h93A1 TRP 50 HH2 0.14 0.01 -0.12 -0.04 7.19 7.18 3h93A1 SER 51 H -0.05 0.56 -0.16 -0.55 8.46 8.27 3h93A1 SER 51 HA -0.76 0.03 0.34 -0.75 4.49 3.35 3h93A1 SER 51 HB2 -1.54 -0.04 0.03 -0.04 3.95 2.35 3h93A1 SER 51 HB3 -0.93 0.01 0.06 -0.04 3.93 3.03 3h93A1 GLU 52 H -0.20 0.34 -0.34 -0.55 8.60 7.85 3h93A1 GLU 52 HA -0.15 0.00 0.40 -0.75 4.29 3.79 3h93A1 GLU 52 HB2 -0.11 0.16 0.09 -0.04 2.09 2.19 3h93A1 GLU 52 HB3 -0.09 0.00 0.07 -0.04 1.99 1.93 3h93A1 GLU 52 HG2 -0.08 0.00 0.01 -0.04 2.34 2.23 3h93A1 GLU 52 HG3 -0.13 0.25 0.04 -0.04 2.34 2.46 3h93A1 LYS 53 H -0.29 0.39 -0.49 -0.55 8.42 7.48 3h93A1 LYS 53 HA -0.15 0.12 0.73 -0.75 4.32 4.27 3h93A1 LYS 53 HB2 -0.26 0.10 0.08 -0.04 1.87 1.74 3h93A1 LYS 53 HB3 -0.15 -0.08 0.13 -0.04 1.79 1.65 3h93A1 LYS 53 HG2 -0.09 -0.04 -0.04 -0.04 1.46 1.25 3h93A1 LYS 53 HG3 -0.11 0.17 -0.03 -0.04 1.46 1.45 3h93A1 LYS 53 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.55 3h93A1 LYS 53 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.53 3h93A1 LYS 53 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 3h93A1 LYS 53 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.85 3h93A1 LEU 54 H -0.35 0.29 -0.34 -0.55 8.37 7.42 3h93A1 LEU 54 HA -0.37 0.00 0.35 -0.75 4.35 3.58 3h93A1 LEU 54 HB2 -0.26 0.08 0.09 -0.04 1.64 1.50 3h93A1 LEU 54 HB3 -0.23 -0.00 0.01 -0.04 1.64 1.37 3h93A1 LEU 54 HG -0.93 0.10 0.07 -0.04 1.64 0.85 3h93A1 LEU 54 HD13 -0.40 -0.01 -0.02 -0.04 0.93 0.45 3h93A1 LEU 54 HD23 -1.10 -0.03 -0.07 -0.04 0.89 -0.35 3h93A1 PRO 55 HA -0.07 0.15 0.47 -0.51 4.44 4.49 3h93A1 PRO 55 HB2 -0.04 -0.13 0.11 -0.04 2.28 2.18 3h93A1 PRO 55 HB3 -0.06 0.08 0.13 -0.04 2.02 2.13 3h93A1 PRO 55 HG2 -0.05 -0.05 -0.03 -0.04 2.03 1.86 3h93A1 PRO 55 HG3 -0.06 0.06 0.05 -0.04 2.03 2.04 3h93A1 PRO 55 HD2 -0.16 0.06 0.16 -0.04 3.68 3.71 3h93A1 PRO 55 HD3 -0.17 0.18 0.20 -0.04 3.65 3.82 3h93A1 ALA 56 H -0.02 0.11 0.18 -0.55 8.40 8.12 3h93A1 ALA 56 HA -0.00 0.18 0.31 -0.75 4.34 4.07 3h93A1 ALA 56 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 3h93A1 ASP 57 H -0.01 -0.01 -0.28 -0.55 8.40 7.56 3h93A1 ASP 57 HA 0.02 0.24 0.70 -0.75 4.63 4.83 3h93A1 ASP 57 HB2 0.01 0.04 0.19 -0.04 2.71 2.92 3h93A1 ASP 57 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70 3h93A1 VAL 58 H 0.01 0.47 -0.42 -0.55 8.24 7.74 3h93A1 VAL 58 HA 0.07 0.20 0.96 -0.75 4.13 4.61 3h93A1 VAL 58 HB -0.04 0.10 0.01 -0.04 2.12 2.15 3h93A1 VAL 58 HG13 0.04 0.01 -0.18 -0.04 0.97 0.80 3h93A1 VAL 58 HG23 0.01 -0.04 -0.14 -0.04 0.95 0.73 3h93A1 HIS 59 H 0.16 0.60 0.09 -0.55 8.41 8.72 3h93A1 HIS 59 HA 0.07 0.18 0.86 -0.75 4.63 4.98 3h93A1 HIS 59 HB2 0.04 0.08 -0.21 -0.04 3.26 3.13 3h93A1 HIS 59 HB3 0.05 -0.10 -0.04 -0.04 3.20 3.07 3h93A1 HIS 59 HD2 0.04 -0.16 -0.16 -0.04 6.97 6.64 3h93A1 HIS 59 HE1 0.04 0.00 -0.05 -0.04 7.75 7.69 3h93A1 PHE 60 H -0.02 0.22 0.10 -0.55 8.34 8.09 3h93A1 PHE 60 HA -0.02 0.23 0.84 -0.75 4.62 4.93 3h93A1 PHE 60 HB2 -0.07 0.01 0.04 -0.04 3.15 3.09 3h93A1 PHE 60 HB3 -0.08 0.00 0.11 -0.04 3.06 3.05 3h93A1 PHE 60 HD2 0.09 -0.02 -0.12 -0.04 7.28 7.19 3h93A1 PHE 60 HE2 0.17 -0.04 -0.17 -0.04 7.38 7.29 3h93A1 PHE 60 HZ 0.09 -0.09 -0.13 -0.04 7.32 7.14 3h93A1 VAL 61 H -0.59 0.82 0.52 -0.55 8.24 8.45 3h93A1 VAL 61 HA -0.21 0.14 0.88 -0.75 4.13 4.18 3h93A1 VAL 61 HB -0.10 -0.00 0.04 -0.04 2.12 2.02 3h93A1 VAL 61 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3h93A1 VAL 61 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.65 3h93A1 ARG 62 H -0.02 0.23 0.20 -0.55 8.46 8.32 3h93A1 ARG 62 HA -0.07 0.25 1.06 -0.75 4.34 4.82 3h93A1 ARG 62 HB2 0.39 -0.02 0.05 -0.04 1.90 2.28 3h93A1 ARG 62 HB3 0.23 0.02 0.04 -0.04 1.80 2.05 3h93A1 ARG 62 HG2 -0.33 0.08 -0.24 -0.04 1.67 1.15 3h93A1 ARG 62 HG3 0.16 -0.00 -0.16 -0.04 1.67 1.62 3h93A1 ARG 62 HD2 0.10 0.01 -0.05 -0.04 3.22 3.24 3h93A1 ARG 62 HD3 0.32 -0.04 -0.10 -0.04 3.22 3.37 3h93A1 LEU 63 H 0.03 0.68 0.38 -0.55 8.37 8.91 3h93A1 LEU 63 HA 0.14 0.21 0.90 -0.75 4.35 4.84 3h93A1 LEU 63 HB2 0.06 -0.07 -0.02 -0.04 1.64 1.56 3h93A1 LEU 63 HB3 0.05 0.14 0.02 -0.04 1.64 1.81 3h93A1 LEU 63 HG 0.08 -0.08 -0.40 -0.04 1.64 1.20 3h93A1 LEU 63 HD13 0.20 0.00 -0.12 -0.04 0.93 0.98 3h93A1 LEU 63 HD23 0.09 0.03 0.02 -0.04 0.89 0.98 3h93A1 PRO 64 HA -0.60 0.19 0.78 -0.51 4.44 4.30 3h93A1 PRO 64 HB2 -0.07 -0.03 -0.08 -0.04 2.28 2.07 3h93A1 PRO 64 HB3 -0.12 0.09 0.17 -0.04 2.02 2.12 3h93A1 PRO 64 HG2 0.03 -0.03 0.01 -0.04 2.03 2.00 3h93A1 PRO 64 HG3 0.12 0.16 0.04 -0.04 2.03 2.31 3h93A1 PRO 64 HD2 0.08 0.09 0.25 -0.04 3.68 4.06 3h93A1 PRO 64 HD3 0.28 0.17 0.15 -0.04 3.65 4.21 3h93A1 ALA 65 H -0.27 0.44 0.13 -0.55 8.40 8.16 3h93A1 ALA 65 HA -0.28 0.18 0.64 -0.75 4.34 4.13 3h93A1 ALA 65 HB3 -0.71 -0.02 -0.13 -0.04 1.41 0.51 3h93A1 LEU 66 H -0.00 0.33 -0.10 -0.55 8.37 8.05 3h93A1 LEU 66 HA 0.06 0.06 0.36 -0.75 4.35 4.08 3h93A1 LEU 66 HB2 0.07 0.06 0.08 -0.04 1.64 1.81 3h93A1 LEU 66 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 3h93A1 LEU 66 HG 0.01 0.13 -0.28 -0.04 1.64 1.46 3h93A1 LEU 66 HD13 0.03 0.00 -0.14 -0.04 0.93 0.78 3h93A1 LEU 66 HD23 0.04 0.02 -0.19 -0.04 0.89 0.72 3h93A1 PHE 67 H 0.13 0.32 -0.12 -0.55 8.34 8.10 3h93A1 PHE 67 HA -0.21 0.24 0.41 -0.75 4.62 4.31 3h93A1 PHE 67 HB2 -1.13 -0.04 -0.05 -0.04 3.15 1.90 3h93A1 PHE 67 HB3 -0.79 0.03 0.08 -0.04 3.06 2.34 3h93A1 PHE 67 HD2 -0.39 0.01 -0.46 -0.04 7.28 6.40 3h93A1 PHE 67 HE2 0.06 -0.01 -0.30 -0.04 7.38 7.09 3h93A1 PHE 67 HZ 0.07 0.00 -0.28 -0.04 7.32 7.07 3h93A1 GLY 68 H 0.00 -0.01 -0.39 -0.55 8.43 7.48 3h93A1 GLY 68 HA2 -0.05 0.05 0.26 -0.51 4.01 3.75 3h93A1 GLY 68 HA3 -0.15 0.27 0.72 -0.51 4.01 4.35 3h93A1 GLY 69 H -0.03 0.19 0.13 -0.55 8.43 8.17 3h93A1 GLY 69 HA2 -0.00 0.11 0.36 -0.51 4.01 3.97 3h93A1 GLY 69 HA3 -0.01 0.06 0.37 -0.51 4.01 3.91 3h93A1 ILE 70 H 0.05 0.20 0.23 -0.55 8.25 8.18 3h93A1 ILE 70 HA -0.04 0.09 0.40 -0.75 4.18 3.87 3h93A1 ILE 70 HB 0.03 0.01 0.16 -0.04 1.89 2.05 3h93A1 ILE 70 HG12 -0.05 0.08 0.02 -0.04 1.49 1.50 3h93A1 ILE 70 HG13 -0.84 -0.06 0.05 -0.04 1.21 0.32 3h93A1 ILE 70 HG23 0.18 0.01 -0.04 -0.04 0.93 1.04 3h93A1 ILE 70 HD13 -0.10 0.03 0.04 -0.04 0.88 0.81 3h93A1 TRP 71 H 0.21 0.40 -0.15 -0.55 7.97 7.88 3h93A1 TRP 71 HA -0.58 -0.01 0.45 -0.75 4.62 3.73 3h93A1 TRP 71 HB2 -0.32 0.11 0.00 -0.04 3.23 2.99 3h93A1 TRP 71 HB3 -0.48 0.15 0.10 -0.04 3.23 2.96 3h93A1 TRP 71 HD1 -0.71 -0.10 0.03 -0.04 7.22 6.40 3h93A1 TRP 71 HE1 -0.87 0.02 -0.04 -0.04 10.20 9.28 3h93A1 TRP 71 HE3 -0.56 0.22 -0.01 -0.04 7.59 7.20 3h93A1 TRP 71 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.41 3h93A1 TRP 71 HZ3 -0.21 -0.01 -0.15 -0.04 7.13 6.72 3h93A1 TRP 71 HH2 0.24 -0.02 -0.04 -0.04 7.19 7.33 3h93A1 ASN 72 H 0.08 0.36 -0.54 -0.55 8.53 7.88 3h93A1 ASN 72 HA 0.08 0.08 0.39 -0.75 4.76 4.56 3h93A1 ASN 72 HB2 0.04 0.15 -0.00 -0.04 2.88 3.03 3h93A1 ASN 72 HB3 0.04 0.07 -0.06 -0.04 2.79 2.80 3h93A1 ASN 72 HD21 0.01 0.09 -0.08 -0.04 7.03 7.01 3h93A1 ASN 72 HD22 0.01 0.06 -0.03 -0.04 7.74 7.74 3h93A1 VAL 73 H 0.06 0.24 -0.15 -0.55 8.24 7.84 3h93A1 VAL 73 HA 0.19 0.06 0.44 -0.75 4.13 4.07 3h93A1 VAL 73 HB -0.01 0.04 0.18 -0.04 2.12 2.28 3h93A1 VAL 73 HG13 0.19 0.05 -0.18 -0.04 0.97 0.98 3h93A1 VAL 73 HG23 0.08 0.01 0.02 -0.04 0.95 1.02 3h93A1 HIS 74 H 0.13 0.58 -0.06 -0.55 8.41 8.51 3h93A1 HIS 74 HA 0.26 0.10 0.41 -0.75 4.63 4.65 3h93A1 HIS 74 HB2 0.47 0.01 0.16 -0.04 3.26 3.86 3h93A1 HIS 74 HB3 0.41 -0.15 0.05 -0.04 3.20 3.47 3h93A1 HIS 74 HD2 0.12 0.07 -0.03 -0.04 6.97 7.09 3h93A1 HIS 74 HE1 0.10 -0.02 -0.02 -0.04 7.75 7.76 3h93A1 GLY 75 H 0.22 0.39 -0.33 -0.55 8.43 8.17 3h93A1 GLY 75 HA2 0.08 -0.05 0.46 -0.51 4.01 3.99 3h93A1 GLY 75 HA3 0.08 0.00 0.25 -0.51 4.01 3.83 3h93A1 GLN 76 H 0.15 0.47 -0.30 -0.55 8.47 8.25 3h93A1 GLN 76 HA -0.01 0.01 0.33 -0.75 4.36 3.93 3h93A1 GLN 76 HB2 -0.05 0.06 0.11 -0.04 2.15 2.23 3h93A1 GLN 76 HB3 0.00 0.10 0.16 -0.04 2.02 2.24 3h93A1 GLN 76 HG2 -1.17 -0.05 0.11 -0.04 2.40 1.26 3h93A1 GLN 76 HG3 -0.32 -0.02 0.07 -0.04 2.39 2.08 3h93A1 GLN 76 HE21 -0.28 -0.10 0.02 -0.04 6.97 6.58 3h93A1 GLN 76 HE22 -0.89 0.36 0.15 -0.04 7.69 7.27 3h93A1 PHE 78 HA 0.38 -0.13 0.32 -0.75 4.62 4.43 3h93A1 PHE 78 HB2 -0.29 -0.07 0.10 -0.04 3.15 2.85 3h93A1 PHE 78 HB3 -0.09 0.16 0.15 -0.04 3.06 3.24 3h93A1 PHE 78 HD2 -0.04 0.01 -0.08 -0.04 7.28 7.13 3h93A1 PHE 78 HE2 -0.13 0.07 -0.19 -0.04 7.38 7.08 3h93A1 PHE 78 HZ 0.11 0.01 -0.12 -0.04 7.32 7.28 3h93A1 LEU 79 H 0.14 0.70 -0.44 -0.55 8.37 8.22 3h93A1 LEU 79 HA -0.18 -0.00 0.43 -0.75 4.35 3.84 3h93A1 LEU 79 HB2 -0.02 0.12 0.14 -0.04 1.64 1.84 3h93A1 LEU 79 HB3 -0.04 -0.08 0.06 -0.04 1.64 1.54 3h93A1 LEU 79 HG 0.12 0.19 0.06 -0.04 1.64 1.96 3h93A1 LEU 79 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 3h93A1 LEU 79 HD23 0.06 -0.02 0.06 -0.04 0.89 0.94 3h93A1 THR 80 H 0.02 0.60 0.25 -0.55 8.28 8.60 3h93A1 THR 80 HA -0.09 0.01 0.39 -0.75 4.39 3.94 3h93A1 THR 80 HB -0.01 0.00 0.01 -0.04 4.32 4.28 3h93A1 THR 80 HG23 -0.63 -0.03 -0.12 -0.04 1.22 0.40 3h93A1 LEU 81 H 0.11 0.17 -0.20 -0.55 8.37 7.90 3h93A1 LEU 81 HA 0.09 0.01 0.36 -0.75 4.35 4.06 3h93A1 LEU 81 HB2 0.19 0.12 0.08 -0.04 1.64 1.99 3h93A1 LEU 81 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.50 3h93A1 LEU 81 HG 0.36 -0.00 -0.05 -0.04 1.64 1.90 3h93A1 LEU 81 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.94 3h93A1 LEU 81 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.92 3h93A1 GLU 82 H -0.16 0.57 -0.15 -0.55 8.60 8.30 3h93A1 GLU 82 HA -0.02 0.01 0.44 -0.75 4.29 3.97 3h93A1 GLU 82 HB2 -0.27 0.09 0.15 -0.04 2.09 2.01 3h93A1 GLU 82 HB3 -0.13 -0.04 -0.01 -0.04 1.99 1.77 3h93A1 GLU 82 HG2 -0.88 0.09 0.03 -0.04 2.34 1.54 3h93A1 GLU 82 HG3 -0.96 -0.03 -0.05 -0.04 2.34 1.25 3h93A1 SER 83 H -0.07 0.48 -0.22 -0.55 8.46 8.10 3h93A1 SER 83 HA -0.02 0.00 0.25 -0.75 4.49 3.96 3h93A1 SER 83 HB2 -0.05 0.00 0.11 -0.04 3.95 3.97 3h93A1 SER 83 HB3 -0.05 0.16 0.19 -0.04 3.93 4.20 3h93A1 GLY 85 HA2 0.03 0.05 0.19 -0.51 4.01 3.76 3h93A1 GLY 85 HA3 0.02 -0.13 0.40 -0.51 4.01 3.80 3h93A1 VAL 86 H 0.01 0.43 0.21 -0.55 8.24 8.34 3h93A1 VAL 86 HA 0.00 -0.02 0.39 -0.75 4.13 3.75 3h93A1 VAL 86 HB -0.06 -0.09 0.13 -0.04 2.12 2.05 3h93A1 VAL 86 HG13 0.00 0.04 0.08 -0.04 0.97 1.05 3h93A1 VAL 86 HG23 -0.15 0.04 -0.17 -0.04 0.95 0.63 3h93A1 GLU 87 H -0.00 0.06 0.20 -0.55 8.60 8.32 3h93A1 GLU 87 HA 0.08 0.26 0.76 -0.75 4.29 4.63 3h93A1 GLU 87 HB2 0.07 -0.15 0.16 -0.04 2.09 2.13 3h93A1 GLU 87 HB3 0.04 0.13 0.15 -0.04 1.99 2.26 3h93A1 GLU 87 HG2 0.01 0.06 0.16 -0.04 2.34 2.53 3h93A1 GLU 87 HG3 0.01 -0.12 0.03 -0.04 2.34 2.21 3h93A1 HIS 88 H 0.20 0.20 0.16 -0.55 8.41 8.43 3h93A1 HIS 88 HA 0.27 0.14 0.21 -0.75 4.63 4.49 3h93A1 HIS 88 HB2 0.15 0.11 0.10 -0.04 3.26 3.59 3h93A1 HIS 88 HB3 0.10 0.00 0.08 -0.04 3.20 3.34 3h93A1 HIS 88 HD2 0.26 0.07 -0.01 -0.04 6.97 7.25 3h93A1 HIS 88 HE1 0.12 0.02 -0.10 -0.04 7.75 7.74 3h93A1 ASP 89 H 0.09 0.11 -0.22 -0.55 8.40 7.83 3h93A1 ASP 89 HA 0.04 0.04 0.37 -0.75 4.63 4.33 3h93A1 ASP 89 HB2 0.02 0.02 0.01 -0.04 2.71 2.71 3h93A1 ASP 89 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 3h93A1 VAL 90 H -0.07 0.44 -0.39 -0.55 8.24 7.67 3h93A1 VAL 90 HA -0.09 0.08 0.46 -0.75 4.13 3.82 3h93A1 VAL 90 HB -0.23 0.15 0.04 -0.04 2.12 2.04 3h93A1 VAL 90 HG13 -0.13 -0.01 -0.14 -0.04 0.97 0.65 3h93A1 VAL 90 HG23 -0.08 0.02 0.03 -0.04 0.95 0.87 3h93A1 HIS 91 H -0.22 0.32 -0.14 -0.55 8.41 7.83 3h93A1 HIS 91 HA 0.07 0.04 0.47 -0.75 4.63 4.46 3h93A1 HIS 91 HB2 -0.31 0.15 0.13 -0.04 3.26 3.19 3h93A1 HIS 91 HB3 0.23 -0.05 -0.00 -0.04 3.20 3.33 3h93A1 HIS 91 HD2 0.21 -0.04 -0.04 -0.04 6.97 7.05 3h93A1 HIS 91 HE1 0.18 0.06 -0.04 -0.04 7.75 7.90 3h93A1 ASN 92 H -0.06 0.37 -0.18 -0.55 8.53 8.11 3h93A1 ASN 92 HA 0.31 0.01 0.49 -0.75 4.76 4.82 3h93A1 ASN 92 HB2 0.06 0.12 0.14 -0.04 2.88 3.16 3h93A1 ASN 92 HB3 0.14 -0.02 -0.01 -0.04 2.79 2.87 3h93A1 ASN 92 HD21 0.29 -0.00 -0.06 -0.04 7.03 7.22 3h93A1 ASN 92 HD22 0.16 -0.00 -0.02 -0.04 7.74 7.83 3h93A1 ALA 93 H 0.01 0.49 -0.23 -0.55 8.40 8.13 3h93A1 ALA 93 HA 0.07 -0.00 0.45 -0.75 4.34 4.10 3h93A1 ALA 93 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 3h93A1 VAL 94 H -0.05 0.50 -0.17 -0.55 8.24 7.97 3h93A1 VAL 94 HA -0.20 0.00 0.42 -0.75 4.13 3.60 3h93A1 VAL 94 HB -0.57 0.12 0.18 -0.04 2.12 1.80 3h93A1 VAL 94 HG13 -1.28 -0.01 -0.13 -0.04 0.97 -0.49 3h93A1 VAL 94 HG23 -0.17 0.05 -0.01 -0.04 0.95 0.79 3h93A1 PHE 95 H -0.15 0.62 -0.04 -0.55 8.34 8.23 3h93A1 PHE 95 HA -0.29 0.06 0.42 -0.75 4.62 4.06 3h93A1 PHE 95 HB2 -0.43 0.11 0.21 -0.04 3.15 3.00 3h93A1 PHE 95 HB3 -1.98 -0.05 -0.01 -0.04 3.06 0.98 3h93A1 PHE 95 HD2 -0.06 0.07 -0.03 -0.04 7.28 7.22 3h93A1 PHE 95 HE2 0.05 -0.02 -0.09 -0.04 7.38 7.28 3h93A1 PHE 95 HZ -0.25 -0.05 -0.20 -0.04 7.32 6.79 3h93A1 GLU 96 H -0.08 0.67 -0.20 -0.55 8.60 8.45 3h93A1 GLU 96 HA -0.01 -0.03 0.38 -0.75 4.29 3.88 3h93A1 GLU 96 HB2 0.09 0.09 0.12 -0.04 2.09 2.34 3h93A1 GLU 96 HB3 0.04 0.10 0.11 -0.04 1.99 2.20 3h93A1 GLU 96 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.19 3h93A1 GLU 96 HG3 0.09 -0.05 0.05 -0.04 2.34 2.40 3h93A1 ALA 97 H -0.13 0.63 -0.19 -0.55 8.40 8.17 3h93A1 ALA 97 HA -0.18 -0.03 0.43 -0.75 4.34 3.81 3h93A1 ALA 97 HB3 -0.65 0.03 0.08 -0.04 1.41 0.83 3h93A1 ILE 98 H -0.34 0.53 -0.22 -0.55 8.25 7.68 3h93A1 ILE 98 HA -0.31 0.22 0.45 -0.75 4.18 3.79 3h93A1 ILE 98 HB -0.51 0.09 0.10 -0.04 1.89 1.53 3h93A1 ILE 98 HG12 -0.40 0.13 -0.11 -0.04 1.49 1.07 3h93A1 ILE 98 HG13 -0.49 -0.01 -0.06 -0.04 1.21 0.60 3h93A1 ILE 98 HG23 -0.65 -0.03 -0.15 -0.04 0.93 0.06 3h93A1 ILE 98 HD13 -0.77 -0.04 -0.18 -0.04 0.88 -0.15 3h93A1 HIS 99 H -0.16 0.60 0.03 -0.55 8.41 8.34 3h93A1 HIS 99 HA -0.16 0.13 0.48 -0.75 4.63 4.32 3h93A1 HIS 99 HB2 0.01 0.05 0.08 -0.04 3.26 3.37 3h93A1 HIS 99 HB3 0.05 -0.05 0.03 -0.04 3.20 3.18 3h93A1 HIS 99 HD2 -0.21 0.12 0.14 -0.04 6.97 6.98 3h93A1 HIS 99 HE1 -0.19 -0.01 -0.60 -0.04 7.75 6.91 3h93A1 LYS 100 H -0.10 0.51 0.09 -0.55 8.42 8.37 3h93A1 LYS 100 HA -0.15 0.17 0.90 -0.75 4.32 4.49 3h93A1 LYS 100 HB2 -0.01 0.11 0.14 -0.04 1.87 2.06 3h93A1 LYS 100 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 3h93A1 LYS 100 HG2 0.15 -0.05 -0.00 -0.04 1.46 1.52 3h93A1 LYS 100 HG3 0.08 -0.03 0.00 -0.04 1.46 1.47 3h93A1 LYS 100 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 3h93A1 LYS 100 HD3 0.03 0.15 -0.29 -0.04 1.68 1.53 3h93A1 LYS 100 HE2 0.19 -0.03 -0.09 -0.04 2.99 3.02 3h93A1 LYS 100 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.93 3h93A1 GLU 101 H -0.17 0.35 0.09 -0.55 8.60 8.33 3h93A1 GLU 101 HA -0.02 0.12 0.65 -0.75 4.29 4.28 3h93A1 GLU 101 HB2 -0.13 0.14 0.22 -0.04 2.09 2.27 3h93A1 GLU 101 HB3 -0.04 -0.06 0.13 -0.04 1.99 1.98 3h93A1 GLU 101 HG2 -0.00 -0.00 -0.05 -0.04 2.34 2.24 3h93A1 GLU 101 HG3 -0.04 0.05 -0.07 -0.04 2.34 2.24 3h93A1 HIS 102 H -0.36 0.08 -0.44 -0.55 8.41 7.15 3h93A1 HIS 102 HA -0.09 0.28 0.29 -0.75 4.63 4.36 3h93A1 HIS 102 HB2 -0.03 0.13 -0.00 -0.04 3.26 3.32 3h93A1 HIS 102 HB3 -0.03 -0.10 0.15 -0.04 3.20 3.18 3h93A1 HIS 102 HD2 -0.01 0.03 -0.26 -0.04 6.97 6.68 3h93A1 HIS 102 HE1 0.02 -0.06 0.02 -0.04 7.75 7.68 3h93A1 LYS 103 H -0.16 0.51 -0.20 -0.55 8.42 8.02 3h93A1 LYS 103 HA -0.07 0.04 0.58 -0.75 4.32 4.11 3h93A1 LYS 103 HB2 -0.34 0.04 -0.13 -0.04 1.87 1.40 3h93A1 LYS 103 HB3 -0.27 -0.19 -0.08 -0.04 1.79 1.21 3h93A1 LYS 103 HG2 -0.10 -0.03 0.01 -0.04 1.46 1.29 3h93A1 LYS 103 HG3 -0.12 0.12 -0.07 -0.04 1.46 1.35 3h93A1 LYS 103 HD2 -0.38 -0.00 0.00 -0.04 1.69 1.27 3h93A1 LYS 103 HD3 -0.42 -0.08 -0.02 -0.04 1.68 1.12 3h93A1 LYS 103 HE2 0.14 0.01 0.00 -0.04 2.99 3.09 3h93A1 LYS 103 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 3h93A1 LYS 104 H -0.05 0.05 0.15 -0.55 8.42 8.03 3h93A1 LYS 104 HA 0.03 0.22 0.40 -0.75 4.32 4.21 3h93A1 LYS 104 HB2 0.01 -0.12 0.11 -0.04 1.87 1.83 3h93A1 LYS 104 HB3 0.05 -0.01 -0.01 -0.04 1.79 1.78 3h93A1 LYS 104 HG2 0.01 0.07 0.06 -0.04 1.46 1.56 3h93A1 LYS 104 HG3 0.03 -0.03 0.03 -0.04 1.46 1.44 3h93A1 LYS 104 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.65 3h93A1 LYS 104 HD3 0.04 0.11 -0.19 -0.04 1.68 1.59 3h93A1 LYS 104 HE2 0.04 -0.06 0.00 -0.04 2.99 2.93 3h93A1 LYS 104 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 3h93A1 LEU 105 H -0.08 0.00 -0.06 -0.55 8.37 7.69 3h93A1 LEU 105 HA -0.05 -0.10 0.28 -0.75 4.35 3.72 3h93A1 LEU 105 HB2 -0.09 0.18 -0.06 -0.04 1.64 1.63 3h93A1 LEU 105 HB3 -0.07 0.03 0.05 -0.04 1.64 1.60 3h93A1 LEU 105 HG -0.36 0.02 -0.39 -0.04 1.64 0.87 3h93A1 LEU 105 HD13 -0.54 0.02 -0.10 -0.04 0.93 0.27 3h93A1 LEU 105 HD23 -0.39 -0.02 -0.05 -0.04 0.89 0.38 3h93A1 ALA 106 H 0.02 -0.04 -0.04 -0.55 8.40 7.80 3h93A1 ALA 106 HA 0.06 0.25 0.35 -0.75 4.34 4.25 3h93A1 ALA 106 HB3 0.03 -0.00 -0.03 -0.04 1.41 1.37 3h93A1 THR 107 H 0.01 0.06 -0.02 -0.55 8.28 7.79 3h93A1 THR 107 HA 0.03 0.31 0.77 -0.75 4.39 4.75 3h93A1 THR 107 HB 0.00 0.05 0.09 -0.04 4.32 4.42 3h93A1 THR 107 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 3h93A1 PRO 108 HA -0.24 0.17 0.35 -0.51 4.44 4.21 3h93A1 PRO 108 HB2 -0.14 0.03 -0.05 -0.04 2.28 2.08 3h93A1 PRO 108 HB3 -1.19 0.11 0.05 -0.04 2.02 0.96 3h93A1 PRO 108 HG2 -0.04 -0.05 0.08 -0.04 2.03 1.99 3h93A1 PRO 108 HG3 0.01 0.13 0.04 -0.04 2.03 2.17 3h93A1 PRO 108 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 3h93A1 PRO 108 HD3 -0.08 0.23 0.10 -0.04 3.65 3.86 3h93A1 GLU 109 H -0.04 0.08 -0.21 -0.55 8.60 7.88 3h93A1 GLU 109 HA -0.01 0.12 0.43 -0.75 4.29 4.07 3h93A1 GLU 109 HB2 -0.01 -0.07 0.02 -0.04 2.09 1.99 3h93A1 GLU 109 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.95 3h93A1 GLU 109 HG2 0.00 0.04 -0.01 -0.04 2.34 2.34 3h93A1 GLU 109 HG3 0.01 0.04 -0.01 -0.04 2.34 2.33 3h93A1 GLU 110 H -0.03 0.02 -0.28 -0.55 8.60 7.76 3h93A1 GLU 110 HA -0.02 0.00 0.31 -0.75 4.29 3.82 3h93A1 GLU 110 HB2 -0.02 0.00 0.07 -0.04 2.09 2.11 3h93A1 GLU 110 HB3 -0.02 0.00 0.12 -0.04 1.99 2.05 3h93A1 GLU 110 HG2 -0.05 0.04 0.12 -0.04 2.34 2.41 3h93A1 GLU 110 HG3 -0.02 0.07 0.08 -0.04 2.34 2.42 3h93A1 ALA 112 HA -0.56 -0.08 0.27 -0.75 4.34 3.22 3h93A1 ALA 112 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 3h93A1 ASP 113 H -0.08 0.55 -0.65 -0.55 8.40 7.68 3h93A1 ASP 113 HA -0.06 0.01 0.50 -0.75 4.63 4.32 3h93A1 ASP 113 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 3h93A1 ASP 113 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.63 3h93A1 PHE 114 H 0.05 0.58 0.27 -0.55 8.34 8.68 3h93A1 PHE 114 HA -0.10 0.07 0.49 -0.75 4.62 4.34 3h93A1 PHE 114 HB2 -0.11 -0.03 0.10 -0.04 3.15 3.07 3h93A1 PHE 114 HB3 -0.16 0.05 0.06 -0.04 3.06 2.96 3h93A1 PHE 114 HD2 -0.14 -0.01 -0.10 -0.04 7.28 6.99 3h93A1 PHE 114 HE2 -0.14 0.00 -0.16 -0.04 7.38 7.04 3h93A1 PHE 114 HZ -0.12 0.13 -0.16 -0.04 7.32 7.13 3h93A1 LEU 115 H -0.16 0.18 -0.22 -0.55 8.37 7.62 3h93A1 LEU 115 HA -0.55 0.07 0.25 -0.75 4.35 3.37 3h93A1 LEU 115 HB2 -0.39 0.09 -0.02 -0.04 1.64 1.29 3h93A1 LEU 115 HB3 -0.24 -0.03 -0.04 -0.04 1.64 1.29 3h93A1 LEU 115 HG -0.01 -0.06 -0.10 -0.04 1.64 1.42 3h93A1 LEU 115 HD13 -0.47 0.03 -0.10 -0.04 0.93 0.35 3h93A1 LEU 115 HD23 -0.09 0.00 -0.09 -0.04 0.89 0.67 3h93A1 ALA 116 H -0.19 0.47 -0.40 -0.55 8.40 7.73 3h93A1 ALA 116 HA -0.12 0.23 0.53 -0.75 4.34 4.23 3h93A1 ALA 116 HB3 -0.09 0.03 0.14 -0.04 1.41 1.45 3h93A1 GLY 117 H -0.26 0.47 -0.42 -0.55 8.43 7.68 3h93A1 GLY 117 HA2 -0.12 0.07 0.63 -0.51 4.01 4.07 3h93A1 GLY 117 HA3 -0.18 0.04 0.33 -0.51 4.01 3.69 3h93A1 LYS 118 H -0.28 0.47 -0.51 -0.55 8.42 7.55 3h93A1 LYS 118 HA -0.18 0.18 0.84 -0.75 4.32 4.41 3h93A1 LYS 118 HB2 -0.34 0.02 0.08 -0.04 1.87 1.59 3h93A1 LYS 118 HB3 -0.21 -0.06 0.15 -0.04 1.79 1.63 3h93A1 LYS 118 HG2 -0.79 0.10 -0.24 -0.04 1.46 0.49 3h93A1 LYS 118 HG3 -0.78 -0.06 -0.11 -0.04 1.46 0.47 3h93A1 LYS 118 HD2 -0.16 -0.06 -0.01 -0.04 1.69 1.41 3h93A1 LYS 118 HD3 -0.21 0.17 -0.08 -0.04 1.68 1.52 3h93A1 LYS 118 HE2 -0.31 0.03 -0.11 -0.04 2.99 2.55 3h93A1 LYS 118 HE3 -0.15 -0.03 -0.07 -0.04 2.99 2.69 3h93A1 GLY 119 H -0.12 0.24 -0.25 -0.55 8.43 7.75 3h93A1 GLY 119 HA2 -0.06 0.01 0.24 -0.51 4.01 3.68 3h93A1 GLY 119 HA3 -0.06 0.06 0.38 -0.51 4.01 3.88 3h93A1 VAL 120 H -0.12 0.43 -0.08 -0.55 8.24 7.92 3h93A1 VAL 120 HA -0.03 0.17 0.92 -0.75 4.13 4.45 3h93A1 VAL 120 HB -0.13 -0.06 -0.19 -0.04 2.12 1.70 3h93A1 VAL 120 HG13 0.06 0.01 -0.22 -0.04 0.97 0.78 3h93A1 VAL 120 HG23 -0.08 0.03 -0.19 -0.04 0.95 0.67 3h93A1 ASP 121 H 0.01 0.20 0.06 -0.55 8.40 8.13 3h93A1 ASP 121 HA -0.00 0.07 0.38 -0.75 4.63 4.32 3h93A1 ASP 121 HB2 0.01 0.13 0.10 -0.04 2.71 2.91 3h93A1 ASP 121 HB3 0.04 -0.01 0.13 -0.04 2.70 2.82 3h93A1 LYS 122 H -0.00 0.19 0.23 -0.55 8.42 8.28 3h93A1 LYS 122 HA 0.03 0.15 0.29 -0.75 4.32 4.04 3h93A1 LYS 122 HB2 -0.03 0.15 0.11 -0.04 1.87 2.06 3h93A1 LYS 122 HB3 0.00 -0.06 0.15 -0.04 1.79 1.85 3h93A1 LYS 122 HG2 0.03 -0.04 -0.28 -0.04 1.46 1.13 3h93A1 LYS 122 HG3 0.02 0.00 -0.04 -0.04 1.46 1.40 3h93A1 LYS 122 HD2 -0.03 0.06 -0.12 -0.04 1.69 1.56 3h93A1 LYS 122 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 3h93A1 LYS 122 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.87 3h93A1 LYS 122 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 3h93A1 GLU 123 H 0.03 0.11 -0.06 -0.55 8.60 8.13 3h93A1 GLU 123 HA 0.05 0.10 0.37 -0.75 4.29 4.06 3h93A1 GLU 123 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 3h93A1 GLU 123 HB3 0.03 0.05 -0.00 -0.04 1.99 2.03 3h93A1 GLU 123 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 3h93A1 GLU 123 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 3h93A1 LYS 124 H 0.05 0.07 -0.24 -0.55 8.42 7.75 3h93A1 LYS 124 HA 0.04 0.06 0.47 -0.75 4.32 4.13 3h93A1 LYS 124 HB2 0.06 0.03 0.05 -0.04 1.87 1.96 3h93A1 LYS 124 HB3 0.04 0.10 -0.02 -0.04 1.79 1.87 3h93A1 LYS 124 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 3h93A1 LYS 124 HG3 0.03 -0.10 -0.00 -0.04 1.46 1.34 3h93A1 LYS 124 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 3h93A1 LYS 124 HD3 0.02 0.09 -0.01 -0.04 1.68 1.73 3h93A1 LYS 124 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 3h93A1 LYS 124 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3h93A1 PHE 125 H 0.19 0.44 -0.30 -0.55 8.34 8.12 3h93A1 PHE 125 HA 0.04 0.08 0.35 -0.75 4.62 4.34 3h93A1 PHE 125 HB2 0.00 0.04 -0.03 -0.04 3.15 3.12 3h93A1 PHE 125 HB3 0.00 0.08 0.12 -0.04 3.06 3.22 3h93A1 PHE 125 HD2 0.00 0.01 -0.20 -0.04 7.28 7.04 3h93A1 PHE 125 HE2 -0.10 -0.02 -0.08 -0.04 7.38 7.14 3h93A1 PHE 125 HZ 0.07 0.03 -0.12 -0.04 7.32 7.27 3h93A1 LEU 126 H 0.20 0.61 -0.04 -0.55 8.37 8.60 3h93A1 LEU 126 HA 0.13 0.05 0.36 -0.75 4.35 4.13 3h93A1 LEU 126 HB2 0.09 0.03 0.12 -0.04 1.64 1.84 3h93A1 LEU 126 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.62 3h93A1 LEU 126 HG 0.18 0.14 0.06 -0.04 1.64 1.97 3h93A1 LEU 126 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.85 3h93A1 LEU 126 HD23 0.11 0.01 -0.13 -0.04 0.89 0.84 3h93A1 SER 127 H 0.05 0.54 -0.15 -0.55 8.46 8.35 3h93A1 SER 127 HA 0.03 0.00 0.38 -0.75 4.49 4.15 3h93A1 SER 127 HB2 0.03 0.00 0.11 -0.04 3.95 4.05 3h93A1 SER 127 HB3 0.02 0.00 0.12 -0.04 3.93 4.03 3h93A1 THR 128 H -0.03 0.59 -0.22 -0.55 8.28 8.08 3h93A1 THR 128 HA -0.03 -0.02 0.45 -0.75 4.39 4.04 3h93A1 THR 128 HB -0.16 0.08 0.18 -0.04 4.32 4.38 3h93A1 THR 128 HG23 -0.08 0.01 -0.00 -0.04 1.22 1.11 3h93A1 TYR 129 H -0.14 0.73 0.01 -0.55 8.29 8.34 3h93A1 TYR 129 HA -0.19 0.03 0.35 -0.75 4.56 4.00 3h93A1 TYR 129 HB2 -0.76 0.06 0.12 -0.04 3.06 2.45 3h93A1 TYR 129 HB3 -0.16 -0.00 0.12 -0.04 2.98 2.90 3h93A1 TYR 129 HD2 -0.10 0.02 -0.15 -0.04 7.15 6.89 3h93A1 TYR 129 HE2 0.11 0.02 -0.02 -0.04 6.85 6.92 3h93A1 ASN 130 H 0.07 0.42 -0.38 -0.55 8.53 8.11 3h93A1 ASN 130 HA 0.07 0.11 0.55 -0.75 4.76 4.74 3h93A1 ASN 130 HB2 0.07 0.12 0.08 -0.04 2.88 3.11 3h93A1 ASN 130 HB3 0.06 -0.08 0.15 -0.04 2.79 2.87 3h93A1 ASN 130 HD21 0.10 -0.11 -0.02 -0.04 7.03 6.95 3h93A1 ASN 130 HD22 0.08 0.06 -0.03 -0.04 7.74 7.81 3h93A1 SER 131 H -0.02 0.49 -0.45 -0.55 8.46 7.94 3h93A1 SER 131 HA 0.05 0.05 0.48 -0.75 4.49 4.31 3h93A1 SER 131 HB2 0.04 -0.18 0.16 -0.04 3.95 3.92 3h93A1 SER 131 HB3 0.01 0.25 0.21 -0.04 3.93 4.36 3h93A1 PHE 132 H 0.19 0.16 0.22 -0.55 8.34 8.36 3h93A1 PHE 132 HA -0.02 0.12 0.53 -0.75 4.62 4.49 3h93A1 PHE 132 HB2 -0.01 0.04 0.20 -0.04 3.15 3.34 3h93A1 PHE 132 HB3 -0.01 -0.03 0.15 -0.04 3.06 3.13 3h93A1 PHE 132 HD2 -0.01 -0.02 0.10 -0.04 7.28 7.31 3h93A1 PHE 132 HE2 -0.01 0.01 0.00 -0.04 7.38 7.35 3h93A1 PHE 132 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 3h93A1 ALA 133 H 0.06 0.08 -0.08 -0.55 8.40 7.92 3h93A1 ALA 133 HA -0.13 0.06 0.35 -0.75 4.34 3.86 3h93A1 ALA 133 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 3h93A1 ILE 134 H -0.01 0.17 -0.35 -0.55 8.25 7.51 3h93A1 ILE 134 HA -0.05 0.01 0.43 -0.75 4.18 3.82 3h93A1 ILE 134 HB -0.09 0.17 0.12 -0.04 1.89 2.05 3h93A1 ILE 134 HG12 -0.06 -0.15 0.00 -0.04 1.49 1.24 3h93A1 ILE 134 HG13 -0.11 0.18 -0.06 -0.04 1.21 1.18 3h93A1 ILE 134 HG23 -0.18 -0.01 -0.05 -0.04 0.93 0.66 3h93A1 ILE 134 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 3h93A1 LYS 135 H 0.05 0.33 -0.19 -0.55 8.42 8.05 3h93A1 LYS 135 HA 0.00 0.03 0.49 -0.75 4.32 4.09 3h93A1 LYS 135 HB2 0.24 0.12 0.18 -0.04 1.87 2.37 3h93A1 LYS 135 HB3 0.10 -0.06 0.04 -0.04 1.79 1.83 3h93A1 LYS 135 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 3h93A1 LYS 135 HG3 0.05 0.18 0.05 -0.04 1.46 1.71 3h93A1 LYS 135 HD2 0.07 -0.05 0.04 -0.04 1.69 1.71 3h93A1 LYS 135 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 3h93A1 LYS 135 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3h93A1 LYS 135 HE3 -0.01 0.10 -0.10 -0.04 2.99 2.94 3h93A1 GLY 136 H -0.00 0.35 -0.18 -0.55 8.43 8.05 3h93A1 GLY 136 HA2 -0.01 -0.01 0.47 -0.51 4.01 3.94 3h93A1 GLY 136 HA3 -0.07 -0.01 0.30 -0.51 4.01 3.72 3h93A1 GLN 137 H -0.03 0.39 -0.16 -0.55 8.47 8.13 3h93A1 GLN 137 HA -0.01 -0.01 0.27 -0.75 4.36 3.85 3h93A1 GLN 137 HB2 -0.03 0.15 0.19 -0.04 2.15 2.42 3h93A1 GLN 137 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.06 3h93A1 GLN 137 HG2 -0.02 -0.05 0.02 -0.04 2.40 2.30 3h93A1 GLN 137 HG3 -0.04 0.23 0.07 -0.04 2.39 2.61 3h93A1 GLN 137 HE21 -0.04 -0.01 -0.06 -0.04 6.97 6.82 3h93A1 GLN 137 HE22 -0.04 -0.03 -0.21 -0.04 7.69 7.37 3h93A1 GLU 139 HA 0.00 0.00 0.36 -0.75 4.29 3.90 3h93A1 GLU 139 HB2 0.01 0.00 0.15 -0.04 2.09 2.21 3h93A1 GLU 139 HB3 -0.00 0.00 0.11 -0.04 1.99 2.06 3h93A1 GLU 139 HG2 0.00 0.00 0.01 -0.04 2.34 2.32 3h93A1 GLU 139 HG3 -0.01 0.00 -0.12 -0.04 2.34 2.18 3h93A1 LYS 140 H -0.01 0.66 -0.71 -0.55 8.42 7.80 3h93A1 LYS 140 HA -0.02 0.01 0.47 -0.75 4.32 4.02 3h93A1 LYS 140 HB2 -0.01 0.02 0.08 -0.04 1.87 1.91 3h93A1 LYS 140 HB3 -0.00 0.12 0.15 -0.04 1.79 2.02 3h93A1 LYS 140 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 3h93A1 LYS 140 HG3 -0.00 -0.02 -0.19 -0.04 1.46 1.21 3h93A1 LYS 140 HD2 -0.03 -0.05 0.09 -0.04 1.69 1.67 3h93A1 LYS 140 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 3h93A1 LYS 140 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 3h93A1 LYS 140 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3h93A1 ALA 141 H 0.01 0.67 0.34 -0.55 8.40 8.87 3h93A1 ALA 141 HA 0.02 0.03 0.45 -0.75 4.34 4.09 3h93A1 ALA 141 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 3h93A1 LYS 142 H 0.01 0.15 -0.26 -0.55 8.42 7.77 3h93A1 LYS 142 HA 0.05 -0.00 0.50 -0.75 4.32 4.12 3h93A1 LYS 142 HB2 0.01 0.14 0.15 -0.04 1.87 2.13 3h93A1 LYS 142 HB3 0.01 -0.00 0.01 -0.04 1.79 1.77 3h93A1 LYS 142 HG2 0.04 0.02 0.06 -0.04 1.46 1.54 3h93A1 LYS 142 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 3h93A1 LYS 142 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 3h93A1 LYS 142 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3h93A1 LYS 142 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 3h93A1 LYS 142 HE3 0.01 0.06 -0.01 -0.04 2.99 3.02 3h93A1 LYS 143 H -0.01 0.49 -0.09 -0.55 8.42 8.25 3h93A1 LYS 143 HA -0.04 0.01 0.39 -0.75 4.32 3.93 3h93A1 LYS 143 HB2 -0.04 0.09 0.20 -0.04 1.87 2.08 3h93A1 LYS 143 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.70 3h93A1 LYS 143 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 3h93A1 LYS 143 HG3 -0.02 0.03 0.07 -0.04 1.46 1.50 3h93A1 LYS 143 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.57 3h93A1 LYS 143 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.61 3h93A1 LYS 143 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3h93A1 LYS 143 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 3h93A1 LEU 144 H -0.06 0.49 -0.14 -0.55 8.37 8.11 3h93A1 LEU 144 HA -0.34 0.04 0.46 -0.75 4.35 3.77 3h93A1 LEU 144 HB2 -0.04 0.04 0.13 -0.04 1.64 1.74 3h93A1 LEU 144 HB3 -0.23 -0.08 -0.07 -0.04 1.64 1.22 3h93A1 LEU 144 HG -0.07 0.10 0.03 -0.04 1.64 1.65 3h93A1 LEU 144 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 3h93A1 LEU 144 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 3h93A1 ALA 145 H 0.01 0.50 -0.18 -0.55 8.40 8.18 3h93A1 ALA 145 HA 0.22 -0.05 0.21 -0.75 4.34 3.97 3h93A1 ALA 145 HB3 0.23 0.02 0.11 -0.04 1.41 1.72 3h93A1 ALA 147 HA -0.06 -0.12 0.34 -0.75 4.34 3.75 3h93A1 ALA 147 HB3 -0.22 -0.00 0.10 -0.04 1.41 1.24 3h93A1 TYR 148 H -0.16 0.63 -0.93 -0.55 8.29 7.27 3h93A1 TYR 148 HA 0.03 0.04 0.45 -0.75 4.56 4.32 3h93A1 TYR 148 HB2 0.05 0.02 -0.03 -0.04 3.06 3.06 3h93A1 TYR 148 HB3 0.04 -0.13 -0.03 -0.04 2.98 2.82 3h93A1 TYR 148 HD2 0.03 -0.03 -0.21 -0.04 7.15 6.90 3h93A1 TYR 148 HE2 0.02 -0.05 -0.15 -0.04 6.85 6.64 3h93A1 GLN 149 H 0.06 0.30 0.17 -0.55 8.47 8.46 3h93A1 GLN 149 HA 0.02 0.02 0.23 -0.75 4.36 3.88 3h93A1 GLN 149 HB2 0.06 0.10 -0.09 -0.04 2.15 2.19 3h93A1 GLN 149 HB3 0.02 -0.09 0.10 -0.04 2.02 2.02 3h93A1 GLN 149 HG2 0.01 0.01 -0.06 -0.04 2.40 2.31 3h93A1 GLN 149 HG3 0.04 0.21 -0.32 -0.04 2.39 2.28 3h93A1 GLN 149 HE21 0.01 -0.08 -0.01 -0.04 6.97 6.85 3h93A1 GLN 149 HE22 0.00 0.06 -0.02 -0.04 7.69 7.69 3h93A1 VAL 150 H 0.13 0.42 -0.08 -0.55 8.24 8.16 3h93A1 VAL 150 HA 0.11 0.03 0.44 -0.75 4.13 3.96 3h93A1 VAL 150 HB 0.32 0.00 0.03 -0.04 2.12 2.44 3h93A1 VAL 150 HG13 0.29 -0.07 -0.06 -0.04 0.97 1.09 3h93A1 VAL 150 HG23 0.22 0.02 -0.11 -0.04 0.95 1.04 3h93A1 THR 151 H 0.08 0.04 0.18 -0.55 8.28 8.03 3h93A1 THR 151 HA -0.17 0.25 0.88 -0.75 4.39 4.59 3h93A1 THR 151 HB -0.03 -0.04 0.06 -0.04 4.32 4.27 3h93A1 THR 151 HG23 -0.03 0.06 -0.12 -0.04 1.22 1.08 3h93A1 GLY 152 H 0.20 0.12 0.09 -0.55 8.43 8.30 3h93A1 GLY 152 HA2 0.37 0.16 0.64 -0.51 4.01 4.66 3h93A1 GLY 152 HA3 0.20 0.01 0.22 -0.51 4.01 3.93 3h93A1 VAL 153 H 0.29 0.31 0.17 -0.55 8.24 8.46 3h93A1 VAL 153 HA 0.16 0.15 0.60 -0.75 4.13 4.30 3h93A1 VAL 153 HB 0.22 -0.06 0.14 -0.04 2.12 2.38 3h93A1 VAL 153 HG13 0.17 0.04 -0.36 -0.04 0.97 0.78 3h93A1 VAL 153 HG23 0.43 -0.02 -0.05 -0.04 0.95 1.27 3h93A1 PRO 154 HA 0.15 0.29 0.61 -0.51 4.44 4.98 3h93A1 PRO 154 HB2 0.08 0.12 0.00 -0.04 2.28 2.45 3h93A1 PRO 154 HB3 0.18 -0.03 0.14 -0.04 2.02 2.27 3h93A1 PRO 154 HG2 -0.33 -0.01 0.12 -0.04 2.03 1.77 3h93A1 PRO 154 HG3 -0.00 0.08 -0.01 -0.04 2.03 2.06 3h93A1 PRO 154 HD2 -0.00 0.07 0.39 -0.04 3.68 4.10 3h93A1 PRO 154 HD3 0.12 -0.10 -0.03 -0.04 3.65 3.60 3h93A1 THR 155 H 0.06 0.60 0.33 -0.55 8.28 8.73 3h93A1 THR 155 HA -0.09 0.24 0.94 -0.75 4.39 4.72 3h93A1 THR 155 HB 0.05 -0.01 0.16 -0.04 4.32 4.48 3h93A1 THR 155 HG23 -0.04 0.04 0.04 -0.04 1.22 1.21 3h93A1 VAL 157 HA -0.12 0.19 0.50 -0.75 4.13 3.94 3h93A1 VAL 157 HB -0.51 -0.08 0.04 -0.04 2.12 1.53 3h93A1 VAL 157 HG13 -0.32 -0.03 -0.30 -0.04 0.97 0.28 3h93A1 VAL 157 HG23 -0.49 0.00 -0.17 -0.04 0.95 0.25 3h93A1 VAL 158 H 0.21 0.56 0.34 -0.55 8.24 8.80 3h93A1 VAL 158 HA 0.15 0.34 1.14 -0.75 4.13 5.00 3h93A1 VAL 158 HB 0.37 -0.06 0.16 -0.04 2.12 2.55 3h93A1 VAL 158 HG13 0.19 -0.00 -0.22 -0.04 0.97 0.89 3h93A1 VAL 158 HG23 0.37 0.02 -0.01 -0.04 0.95 1.29 3h93A1 ASN 159 H 0.10 0.89 0.30 -0.55 8.53 9.27 3h93A1 ASN 159 HA 0.07 -0.06 0.42 -0.75 4.76 4.43 3h93A1 ASN 159 HB2 0.11 -0.01 -0.16 -0.04 2.88 2.78 3h93A1 ASN 159 HB3 0.03 0.04 0.17 -0.04 2.79 2.98 3h93A1 ASN 159 HD21 0.04 0.05 0.00 -0.04 7.03 7.08 3h93A1 ASN 159 HD22 0.05 0.00 0.03 -0.04 7.74 7.78 3h93A1 GLY 160 H 0.02 0.10 -0.43 -0.55 8.43 7.57 3h93A1 GLY 160 HA2 0.14 0.03 0.14 -0.51 4.01 3.82 3h93A1 GLY 160 HA3 0.11 0.38 0.42 -0.51 4.01 4.40 3h93A1 LYS 161 H -0.04 0.30 -0.24 -0.55 8.42 7.88 3h93A1 LYS 161 HA -0.11 0.00 0.90 -0.75 4.32 4.35 3h93A1 LYS 161 HB2 -0.21 0.00 -0.18 -0.04 1.87 1.44 3h93A1 LYS 161 HB3 -0.59 0.00 0.01 -0.04 1.79 1.16 3h93A1 LYS 161 HG2 -1.14 -0.09 -0.14 -0.04 1.46 0.05 3h93A1 LYS 161 HG3 -0.29 0.06 0.05 -0.04 1.46 1.24 3h93A1 LYS 161 HD2 -0.16 0.00 -0.04 -0.04 1.69 1.45 3h93A1 LYS 161 HD3 -0.34 0.00 -0.05 -0.04 1.68 1.24 3h93A1 LYS 161 HE2 -0.10 -0.06 -0.05 -0.04 2.99 2.74 3h93A1 LYS 161 HE3 -0.09 0.04 -0.03 -0.04 2.99 2.87 3h93A1 TYR 162 H 0.03 0.36 0.25 -0.55 8.29 8.38 3h93A1 TYR 162 HA 0.17 0.41 1.19 -0.75 4.56 5.57 3h93A1 TYR 162 HB2 0.10 -0.08 0.15 -0.04 3.06 3.19 3h93A1 TYR 162 HB3 0.07 0.01 -0.06 -0.04 2.98 2.96 3h93A1 TYR 162 HD2 0.10 0.01 -0.10 -0.04 7.15 7.13 3h93A1 TYR 162 HE2 0.03 0.02 -0.08 -0.04 6.85 6.78 3h93A1 ARG 163 H 0.29 0.68 0.36 -0.55 8.46 9.24 3h93A1 ARG 163 HA 0.04 0.16 0.99 -0.75 4.34 4.78 3h93A1 ARG 163 HB2 0.08 0.08 -0.03 -0.04 1.90 2.00 3h93A1 ARG 163 HB3 0.13 -0.03 0.11 -0.04 1.80 1.96 3h93A1 ARG 163 HG2 0.04 -0.08 -0.13 -0.04 1.67 1.46 3h93A1 ARG 163 HG3 -0.02 0.01 0.03 -0.04 1.67 1.64 3h93A1 ARG 163 HD2 0.08 -0.19 -0.13 -0.04 3.22 2.94 3h93A1 ARG 163 HD3 0.10 0.44 -0.14 -0.04 3.22 3.57 3h93A1 PHE 164 H -0.28 0.34 0.32 -0.55 8.34 8.17 3h93A1 PHE 164 HA 0.05 0.13 0.60 -0.75 4.62 4.64 3h93A1 PHE 164 HB2 0.01 0.06 0.18 -0.04 3.15 3.36 3h93A1 PHE 164 HB3 0.10 0.07 0.10 -0.04 3.06 3.29 3h93A1 PHE 164 HD2 0.01 -0.05 -0.35 -0.04 7.28 6.84 3h93A1 PHE 164 HE2 -0.03 0.03 -0.06 -0.04 7.38 7.28 3h93A1 PHE 164 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 3h93A1 ASP 165 H 0.14 0.22 0.22 -0.55 8.40 8.43 3h93A1 ASP 165 HA -0.12 0.26 0.77 -0.75 4.63 4.79 3h93A1 ASP 165 HB2 -0.05 0.00 0.19 -0.04 2.71 2.81 3h93A1 ASP 165 HB3 -0.02 0.11 -0.08 -0.04 2.70 2.67 3h93A1 ILE 166 H -0.16 0.30 0.17 -0.55 8.25 8.01 3h93A1 ILE 166 HA -0.15 0.14 0.33 -0.75 4.18 3.74 3h93A1 ILE 166 HB -0.22 0.01 0.11 -0.04 1.89 1.75 3h93A1 ILE 166 HG12 -0.74 0.02 -0.03 -0.04 1.49 0.70 3h93A1 ILE 166 HG13 -0.55 0.08 0.10 -0.04 1.21 0.79 3h93A1 ILE 166 HG23 -0.17 0.01 -0.23 -0.04 0.93 0.50 3h93A1 ILE 166 HD13 -0.58 -0.00 0.02 -0.04 0.88 0.28 3h93A1 GLY 167 H -0.07 0.10 -0.05 -0.55 8.43 7.86 3h93A1 GLY 167 HA2 -0.05 0.09 0.40 -0.51 4.01 3.94 3h93A1 GLY 167 HA3 -0.03 0.07 0.25 -0.51 4.01 3.80 3h93A1 SER 168 H 0.01 -0.05 -0.29 -0.55 8.46 7.59 3h93A1 SER 168 HA 0.02 0.12 0.37 -0.75 4.49 4.25 3h93A1 SER 168 HB2 0.06 0.29 0.14 -0.04 3.95 4.40 3h93A1 SER 168 HB3 0.05 -0.10 0.07 -0.04 3.93 3.91 3h93A1 ALA 169 H 0.04 0.33 -0.17 -0.55 8.40 8.05 3h93A1 ALA 169 HA 0.06 0.09 0.53 -0.75 4.34 4.26 3h93A1 ALA 169 HB3 0.05 -0.01 -0.09 -0.04 1.41 1.31 3h93A1 GLY 170 H -0.01 0.38 -0.14 -0.55 8.43 8.11 3h93A1 GLY 170 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 3h93A1 GLY 170 HA3 0.00 0.16 0.72 -0.51 4.01 4.38 3h93A1 GLY 171 H -0.04 0.33 0.13 -0.55 8.43 8.31 3h93A1 GLY 171 HA2 -0.05 0.04 0.26 -0.51 4.01 3.75 3h93A1 GLY 171 HA3 -0.02 0.19 0.84 -0.51 4.01 4.51 3h93A1 PRO 172 HA 0.05 0.08 0.38 -0.51 4.44 4.43 3h93A1 PRO 172 HB2 0.10 0.08 0.03 -0.04 2.28 2.44 3h93A1 PRO 172 HB3 0.21 0.07 0.10 -0.04 2.02 2.36 3h93A1 PRO 172 HG2 0.02 0.06 0.13 -0.04 2.03 2.20 3h93A1 PRO 172 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 3h93A1 PRO 172 HD2 -0.01 0.17 0.24 -0.04 3.68 4.05 3h93A1 PRO 172 HD3 -0.03 0.15 0.18 -0.04 3.65 3.91 3h93A1 GLU 173 H 0.02 0.19 -0.00 -0.55 8.60 8.27 3h93A1 GLU 173 HA -0.01 0.11 0.50 -0.75 4.29 4.14 3h93A1 GLU 173 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 3h93A1 GLU 173 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 3h93A1 GLU 173 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 3h93A1 GLU 173 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 3h93A1 GLU 174 H 0.01 0.08 -0.47 -0.55 8.60 7.67 3h93A1 GLU 174 HA 0.02 0.05 0.33 -0.75 4.29 3.93 3h93A1 GLU 174 HB2 0.01 0.01 -0.40 -0.04 2.09 1.67 3h93A1 GLU 174 HB3 0.03 0.21 -0.20 -0.04 1.99 2.00 3h93A1 GLU 174 HG2 0.01 0.18 -0.08 -0.04 2.34 2.41 3h93A1 GLU 174 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.20 3h93A1 THR 175 H 0.01 0.38 -0.38 -0.55 8.28 7.74 3h93A1 THR 175 HA 0.06 0.06 0.37 -0.75 4.39 4.13 3h93A1 THR 175 HB 0.05 0.16 0.09 -0.04 4.32 4.59 3h93A1 THR 175 HG23 0.07 -0.01 -0.20 -0.04 1.22 1.04 3h93A1 LEU 176 H -0.07 0.34 -0.20 -0.55 8.37 7.90 3h93A1 LEU 176 HA -0.58 0.06 0.45 -0.75 4.35 3.54 3h93A1 LEU 176 HB2 -0.18 0.10 0.11 -0.04 1.64 1.63 3h93A1 LEU 176 HB3 -0.65 0.00 -0.00 -0.04 1.64 0.95 3h93A1 LEU 176 HG -0.17 0.13 0.03 -0.04 1.64 1.59 3h93A1 LEU 176 HD13 -0.21 0.01 -0.06 -0.04 0.93 0.62 3h93A1 LEU 176 HD23 -1.08 -0.03 -0.11 -0.04 0.89 -0.37 3h93A1 LYS 177 H -0.03 0.51 -0.14 -0.55 8.42 8.21 3h93A1 LYS 177 HA 0.08 0.00 0.48 -0.75 4.32 4.12 3h93A1 LYS 177 HB2 0.04 0.00 0.11 -0.04 1.87 1.99 3h93A1 LYS 177 HB3 0.07 0.00 -0.01 -0.04 1.79 1.81 3h93A1 LYS 177 HG2 0.05 0.00 0.01 -0.04 1.46 1.48 3h93A1 LYS 177 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 3h93A1 LYS 177 HD2 0.02 0.00 -0.09 -0.04 1.69 1.58 3h93A1 LYS 177 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 3h93A1 LYS 177 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 3h93A1 LYS 177 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 3h93A1 LEU 178 H -0.05 0.61 -0.22 -0.55 8.37 8.16 3h93A1 LEU 178 HA -0.24 0.03 0.41 -0.75 4.35 3.80 3h93A1 LEU 178 HB2 -0.27 0.06 0.06 -0.04 1.64 1.45 3h93A1 LEU 178 HB3 -0.35 0.11 0.11 -0.04 1.64 1.47 3h93A1 LEU 178 HG -1.35 -0.01 -0.28 -0.04 1.64 -0.05 3h93A1 LEU 178 HD13 -1.12 -0.03 -0.10 -0.04 0.93 -0.36 3h93A1 LEU 178 HD23 -0.34 -0.00 -0.16 -0.04 0.89 0.34 3h93A1 ALA 179 H -0.11 0.56 -0.18 -0.55 8.40 8.12 3h93A1 ALA 179 HA 0.05 -0.00 0.39 -0.75 4.34 4.02 3h93A1 ALA 179 HB3 0.16 0.04 0.06 -0.04 1.41 1.62 3h93A1 ASP 180 H 0.16 0.62 -0.16 -0.55 8.40 8.47 3h93A1 ASP 180 HA 0.24 -0.00 0.37 -0.75 4.63 4.48 3h93A1 ASP 180 HB2 0.17 0.10 0.16 -0.04 2.71 3.09 3h93A1 ASP 180 HB3 0.16 -0.02 -0.01 -0.04 2.70 2.79 3h93A1 TYR 181 H 0.12 0.48 -0.32 -0.55 8.29 8.02 3h93A1 TYR 181 HA -0.01 0.05 0.37 -0.75 4.56 4.22 3h93A1 TYR 181 HB2 0.07 0.10 -0.05 -0.04 3.06 3.14 3h93A1 TYR 181 HB3 -0.15 0.08 0.12 -0.04 2.98 2.99 3h93A1 TYR 181 HD2 -0.24 0.17 -0.12 -0.04 7.15 6.91 3h93A1 TYR 181 HE2 -0.11 -0.08 -0.09 -0.04 6.85 6.52 3h93A1 LEU 182 H -0.17 0.68 -0.08 -0.55 8.37 8.25 3h93A1 LEU 182 HA -0.64 -0.01 0.44 -0.75 4.35 3.39 3h93A1 LEU 182 HB2 -0.21 0.10 0.10 -0.04 1.64 1.59 3h93A1 LEU 182 HB3 -0.36 -0.06 0.00 -0.04 1.64 1.18 3h93A1 LEU 182 HG -0.55 0.10 -0.03 -0.04 1.64 1.13 3h93A1 LEU 182 HD13 -0.76 -0.02 -0.16 -0.04 0.93 -0.04 3h93A1 LEU 182 HD23 -1.50 -0.02 -0.10 -0.04 0.89 -0.78 3h93A1 ILE 183 H 0.00 0.74 -0.11 -0.55 8.25 8.33 3h93A1 ILE 183 HA 0.05 -0.01 0.47 -0.75 4.18 3.94 3h93A1 ILE 183 HB 0.09 0.12 0.13 -0.04 1.89 2.20 3h93A1 ILE 183 HG12 0.16 -0.04 -0.04 -0.04 1.49 1.53 3h93A1 ILE 183 HG13 0.19 0.08 0.04 -0.04 1.21 1.49 3h93A1 ILE 183 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 3h93A1 ILE 183 HD13 0.32 -0.03 -0.17 -0.04 0.88 0.97 3h93A1 GLU 184 H -0.05 0.65 -0.15 -0.55 8.60 8.50 3h93A1 GLU 184 HA -0.03 -0.02 0.44 -0.75 4.29 3.94 3h93A1 GLU 184 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 3h93A1 GLU 184 HB3 -0.08 0.15 0.17 -0.04 1.99 2.19 3h93A1 GLU 184 HG2 0.00 0.01 0.00 -0.04 2.34 2.32 3h93A1 GLU 184 HG3 -0.05 -0.03 -0.18 -0.04 2.34 2.04 3h93A1 LYS 185 H -0.30 0.55 -0.20 -0.55 8.42 7.91 3h93A1 LYS 185 HA -0.17 -0.02 0.42 -0.75 4.32 3.80 3h93A1 LYS 185 HB2 -0.66 0.04 0.11 -0.04 1.87 1.32 3h93A1 LYS 185 HB3 -0.36 0.15 0.17 -0.04 1.79 1.71 3h93A1 LYS 185 HG2 -0.07 0.01 -0.18 -0.04 1.46 1.18 3h93A1 LYS 185 HG3 -0.14 -0.05 0.02 -0.04 1.46 1.25 3h93A1 LYS 185 HD2 -0.42 -0.03 -0.05 -0.04 1.69 1.15 3h93A1 LYS 185 HD3 -0.45 0.01 -0.05 -0.04 1.68 1.16 3h93A1 LYS 185 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 3h93A1 LYS 185 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.89 3h93A1 GLU 186 H -0.06 0.56 -0.17 -0.55 8.60 8.39 3h93A1 GLU 186 HA 0.04 0.01 0.46 -0.75 4.29 4.04 3h93A1 GLU 186 HB2 0.04 0.14 0.18 -0.04 2.09 2.41 3h93A1 GLU 186 HB3 0.05 -0.04 0.02 -0.04 1.99 1.98 3h93A1 GLU 186 HG2 0.18 0.11 0.04 -0.04 2.34 2.63 3h93A1 GLU 186 HG3 0.16 -0.06 -0.04 -0.04 2.34 2.35 3h93A1 ARG 187 H -0.01 0.59 -0.10 -0.55 8.46 8.38 3h93A1 ARG 187 HA 0.01 0.02 0.37 -0.75 4.34 3.99 3h93A1 ARG 187 HB2 0.00 0.05 0.10 -0.04 1.90 2.00 3h93A1 ARG 187 HB3 -0.01 0.06 0.20 -0.04 1.80 2.01 3h93A1 ARG 187 HG2 -0.00 -0.01 -0.19 -0.04 1.67 1.43 3h93A1 ARG 187 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 3h93A1 ARG 187 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 3h93A1 ARG 187 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3h93A1 ALA 188 H -0.02 0.74 -0.07 -0.55 8.40 8.51 3h93A1 ALA 188 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 3h93A1 ALA 188 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 3h93A1 ALA 189 H -0.00 0.52 -0.21 -0.55 8.40 8.15 3h93A1 ALA 189 HA 0.01 -0.02 0.43 -0.75 4.34 4.00 3h93A1 ALA 189 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3h93A1 ALA 190 H 0.01 0.45 -0.33 -0.55 8.40 7.98 3h93A1 ALA 190 HA 0.01 0.05 0.51 -0.75 4.34 4.15 3h93A1 ALA 190 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3h93A1 LYS 191 H 0.01 0.31 -0.39 -0.55 8.42 7.79 3h93A1 LYS 191 HA 0.00 0.12 0.74 -0.75 4.32 4.42 3h93A1 LYS 191 HB2 0.00 0.10 0.14 -0.04 1.87 2.08 3h93A1 LYS 191 HB3 0.00 -0.08 0.02 -0.04 1.79 1.70 3h93A1 LYS 191 HG2 0.00 -0.05 0.02 -0.04 1.46 1.40 3h93A1 LYS 191 HG3 0.00 0.10 -0.05 -0.04 1.46 1.47 3h93A1 LYS 191 HD2 0.00 0.01 -0.10 -0.04 1.69 1.56 3h93A1 LYS 191 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 3h93A1 LYS 191 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 3h93A1 LYS 191 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3h93A1 LYS 192 H 0.01 0.33 -0.19 -0.55 8.42 8.01 3h93A1 LYS 192 HA 0.01 -0.01 0.14 -0.75 4.32 3.70 3h93A1 LYS 192 HB2 0.01 0.21 0.07 -0.04 1.87 2.13 3h93A1 LYS 192 HB3 0.01 -0.07 0.06 -0.04 1.79 1.76 3h93A1 LYS 192 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 3h93A1 LYS 192 HG3 0.01 0.15 0.07 -0.04 1.46 1.64 3h93A1 LYS 192 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 3h93A1 LYS 192 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 3h93A1 LYS 192 HE2 0.02 -0.06 0.11 -0.04 2.99 3.01 3h93A1 LYS 192 HE3 0.01 0.22 0.13 -0.04 2.99 3.31