============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 6 1.040 21.446 39.329 17.822 -99.200 -91.000 TRP6 6 1.020 21.787 40.664 19.755 -99.200 -91.000 HIS 17 0.900 33.855 29.746 21.096 -99.200 -91.000 HIS 38 0.900 19.859 20.754 14.842 -99.200 -91.000 PHE 49 1.000 13.531 13.714 36.712 -99.200 -91.000 HIS 62 0.900 11.664 27.603 25.985 -99.200 -91.000 HIS 65 0.900 16.075 29.305 20.022 -99.200 -91.000 TYR 89 0.840 25.012 14.959 30.992 -99.200 -91.000 TRP 111 1.040 19.066 12.989 36.529 -99.200 -91.000 TRP6 111 1.020 20.498 14.105 35.028 -99.200 -91.000 HIS 118 0.900 31.106 20.275 36.286 -99.200 -91.000 TYR 161 0.840 9.539 34.286 43.998 -99.200 -91.000 TYR 165 0.840 12.732 30.906 45.793 -99.200 -91.000 PHE 183 1.000 11.633 40.075 25.806 -99.200 -91.000 TYR 186 0.840 12.373 46.928 35.508 -99.200 -91.000 TYR 203 0.840 11.951 25.469 16.808 -99.200 -91.000 TYR 208 0.840 20.205 25.194 11.875 -99.200 -91.000 HIS 220 0.900 22.790 34.437 24.429 -99.200 -91.000 TRP 235 1.040 37.985 29.798 40.417 -99.200 -91.000 TRP6 235 1.020 37.444 31.750 39.241 -99.200 -91.000 HIS 243 0.900 36.143 35.998 36.846 -99.200 -91.000 TYR 257 0.840 20.340 47.835 31.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1st3A1 GLY 1 HA2 -0.01 -0.09 0.19 -0.51 4.01 3.59 1st3A1 GLY 1 HA3 -0.01 -0.11 0.11 -0.51 4.01 3.48 1st3A1 GLN 2 H -0.02 0.07 -0.02 -0.55 8.47 7.96 1st3A1 GLN 2 HA -0.06 0.25 0.52 -0.75 4.36 4.31 1st3A1 GLN 2 HB2 -0.02 -0.08 -0.39 -0.04 2.15 1.62 1st3A1 GLN 2 HB3 -0.01 -0.09 -0.01 -0.04 2.02 1.86 1st3A1 GLN 2 HG2 -0.02 -0.14 -0.52 -0.04 2.40 1.68 1st3A1 GLN 2 HG3 -0.04 0.17 -0.44 -0.04 2.39 2.03 1st3A1 GLN 2 HE21 -0.00 -0.14 0.00 -0.04 6.97 6.79 1st3A1 GLN 2 HE22 0.00 -0.10 -0.14 -0.04 7.69 7.41 1st3A1 SER 3 H -0.08 0.87 0.23 -0.55 8.46 8.93 1st3A1 SER 3 HA -0.02 0.07 0.64 -0.75 4.49 4.43 1st3A1 SER 3 HB2 -0.07 -0.03 -0.05 -0.04 3.95 3.76 1st3A1 SER 3 HB3 -0.02 -0.06 -0.10 -0.04 3.93 3.71 1st3A1 VAL 4 H 0.01 0.15 0.06 -0.55 8.24 7.91 1st3A1 VAL 4 HA 0.00 0.22 0.80 -0.75 4.13 4.39 1st3A1 VAL 4 HB 0.03 -0.07 0.14 -0.04 2.12 2.18 1st3A1 VAL 4 HG13 0.02 0.03 -0.09 -0.04 0.97 0.88 1st3A1 VAL 4 HG23 0.02 0.03 -0.11 -0.04 0.95 0.84 1st3A1 PRO 5 HA 0.07 0.04 0.63 -0.51 4.44 4.68 1st3A1 PRO 5 HB2 -0.07 -0.09 0.14 -0.04 2.28 2.21 1st3A1 PRO 5 HB3 -0.01 -0.07 0.22 -0.04 2.02 2.13 1st3A1 PRO 5 HG2 -0.05 0.17 0.15 -0.04 2.03 2.26 1st3A1 PRO 5 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 1st3A1 PRO 5 HD2 -0.02 0.20 0.32 -0.04 3.68 4.14 1st3A1 PRO 5 HD3 -0.02 0.44 0.23 -0.04 3.65 4.26 1st3A1 TRP 6 H 0.30 0.17 0.23 -0.55 7.97 8.12 1st3A1 TRP 6 HA 0.01 0.14 0.31 -0.75 4.62 4.33 1st3A1 TRP 6 HB2 0.01 0.04 0.13 -0.04 3.23 3.37 1st3A1 TRP 6 HB3 0.02 0.04 0.20 -0.04 3.23 3.45 1st3A1 TRP 6 HD1 0.04 0.03 0.19 -0.04 7.22 7.43 1st3A1 TRP 6 HE1 0.05 0.37 0.10 -0.04 10.20 10.68 1st3A1 TRP 6 HE3 -0.01 0.03 -0.16 -0.04 7.59 7.41 1st3A1 TRP 6 HZ2 0.03 -0.06 0.09 -0.04 7.44 7.46 1st3A1 TRP 6 HZ3 -0.03 0.11 -0.13 -0.04 7.13 7.03 1st3A1 TRP 6 HH2 -0.02 0.01 -0.33 -0.04 7.19 6.80 1st3A1 GLY 7 H -0.78 0.10 -0.22 -0.55 8.43 6.98 1st3A1 GLY 7 HA2 -1.05 0.05 0.33 -0.51 4.01 2.83 1st3A1 GLY 7 HA3 -0.73 0.08 0.27 -0.51 4.01 3.13 1st3A1 ILE 8 H -0.10 0.25 -0.22 -0.55 8.25 7.63 1st3A1 ILE 8 HA 0.03 0.06 0.37 -0.75 4.18 3.88 1st3A1 ILE 8 HB -0.01 0.09 0.07 -0.04 1.89 2.00 1st3A1 ILE 8 HG12 -0.06 -0.19 0.12 -0.04 1.49 1.32 1st3A1 ILE 8 HG13 -0.04 0.36 0.20 -0.04 1.21 1.69 1st3A1 ILE 8 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 1st3A1 ILE 8 HD13 -0.09 -0.04 0.03 -0.04 0.88 0.75 1st3A1 SER 9 H 0.00 0.35 -0.21 -0.55 8.46 8.05 1st3A1 SER 9 HA -0.00 0.02 0.51 -0.75 4.49 4.26 1st3A1 SER 9 HB2 0.09 0.08 0.12 -0.04 3.95 4.21 1st3A1 SER 9 HB3 0.05 -0.02 0.05 -0.04 3.93 3.97 1st3A1 ARG 10 H 0.00 0.47 -0.08 -0.55 8.46 8.31 1st3A1 ARG 10 HA 0.07 0.03 0.37 -0.75 4.34 4.05 1st3A1 ARG 10 HB2 0.23 0.01 0.11 -0.04 1.90 2.21 1st3A1 ARG 10 HB3 -0.16 0.05 0.19 -0.04 1.80 1.84 1st3A1 ARG 10 HG2 0.28 -0.10 -0.04 -0.04 1.67 1.77 1st3A1 ARG 10 HG3 0.03 0.05 -0.12 -0.04 1.67 1.59 1st3A1 ARG 10 HD2 0.11 -0.01 -0.01 -0.04 3.22 3.27 1st3A1 ARG 10 HD3 0.08 0.04 0.11 -0.04 3.22 3.41 1st3A1 VAL 11 H -0.06 0.53 -0.06 -0.55 8.24 8.09 1st3A1 VAL 11 HA -0.03 0.29 0.75 -0.75 4.13 4.38 1st3A1 VAL 11 HB -0.00 -0.10 0.08 -0.04 2.12 2.06 1st3A1 VAL 11 HG13 -0.10 0.03 0.08 -0.04 0.97 0.93 1st3A1 VAL 11 HG23 0.03 0.02 0.00 -0.04 0.95 0.96 1st3A1 GLN 12 H -0.02 0.40 -0.61 -0.55 8.47 7.69 1st3A1 GLN 12 HA -0.04 0.11 0.37 -0.75 4.36 4.04 1st3A1 GLN 12 HB2 -0.02 -0.07 -0.14 -0.04 2.15 1.87 1st3A1 GLN 12 HB3 -0.03 -0.10 0.21 -0.04 2.02 2.06 1st3A1 GLN 12 HG2 -0.01 0.05 0.06 -0.04 2.40 2.46 1st3A1 GLN 12 HG3 -0.01 0.20 -0.16 -0.04 2.39 2.38 1st3A1 GLN 12 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.92 1st3A1 GLN 12 HE22 -0.01 0.12 0.02 -0.04 7.69 7.78 1st3A1 ALA 13 H -0.06 0.41 -0.08 -0.55 8.40 8.12 1st3A1 ALA 13 HA -0.13 0.06 0.39 -0.75 4.34 3.91 1st3A1 ALA 13 HB3 -0.08 0.06 0.08 -0.04 1.41 1.44 1st3A1 PRO 14 HA -0.43 0.10 0.46 -0.51 4.44 4.06 1st3A1 PRO 14 HB2 -0.06 0.00 0.01 -0.04 2.28 2.19 1st3A1 PRO 14 HB3 -0.03 0.05 0.04 -0.04 2.02 2.03 1st3A1 PRO 14 HG2 -0.03 0.01 -0.03 -0.04 2.03 1.93 1st3A1 PRO 14 HG3 -0.05 0.09 -0.06 -0.04 2.03 1.98 1st3A1 PRO 14 HD2 -0.08 0.05 0.00 -0.04 3.68 3.62 1st3A1 PRO 14 HD3 -0.10 0.18 -0.01 -0.04 3.65 3.68 1st3A1 ALA 15 H -0.10 0.20 -0.35 -0.55 8.40 7.60 1st3A1 ALA 15 HA -0.04 0.01 0.27 -0.75 4.34 3.83 1st3A1 ALA 15 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 1st3A1 ALA 16 H -0.13 0.32 -0.25 -0.55 8.40 7.79 1st3A1 ALA 16 HA -0.01 0.07 0.43 -0.75 4.34 4.07 1st3A1 ALA 16 HB3 -0.03 0.05 0.09 -0.04 1.41 1.49 1st3A1 HIS 17 H -0.24 0.39 -0.02 -0.55 8.41 7.99 1st3A1 HIS 17 HA -0.01 0.22 0.27 -0.75 4.63 4.35 1st3A1 HIS 17 HB2 -0.01 0.02 0.08 -0.04 3.26 3.31 1st3A1 HIS 17 HB3 -0.01 -0.09 0.04 -0.04 3.20 3.10 1st3A1 HIS 17 HD2 -0.01 0.22 0.15 -0.04 6.97 7.29 1st3A1 HIS 17 HE1 -0.01 0.03 -0.11 -0.04 7.75 7.62 1st3A1 ASN 18 H 0.01 0.53 -0.25 -0.55 8.53 8.27 1st3A1 ASN 18 HA 0.03 0.01 0.48 -0.75 4.76 4.53 1st3A1 ASN 18 HB2 -0.00 0.12 0.10 -0.04 2.88 3.05 1st3A1 ASN 18 HB3 0.01 -0.06 0.04 -0.04 2.79 2.73 1st3A1 ASN 18 HD21 0.00 -0.07 -0.07 -0.04 7.03 6.85 1st3A1 ASN 18 HD22 -0.01 -0.04 -0.09 -0.04 7.74 7.56 1st3A1 ARG 19 H 0.01 0.36 -0.36 -0.55 8.46 7.92 1st3A1 ARG 19 HA 0.00 0.07 0.79 -0.75 4.34 4.45 1st3A1 ARG 19 HB2 0.00 0.13 0.18 -0.04 1.90 2.18 1st3A1 ARG 19 HB3 -0.00 -0.05 0.18 -0.04 1.80 1.89 1st3A1 ARG 19 HG2 -0.00 -0.09 0.04 -0.04 1.67 1.58 1st3A1 ARG 19 HG3 -0.00 0.17 0.08 -0.04 1.67 1.87 1st3A1 ARG 19 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1st3A1 ARG 19 HD3 -0.01 0.03 0.04 -0.04 3.22 3.24 1st3A1 GLY 20 H 0.03 0.50 -0.44 -0.55 8.43 7.98 1st3A1 GLY 20 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 1st3A1 GLY 20 HA3 0.00 0.08 0.70 -0.51 4.01 4.27 1st3A1 LEU 21 H 0.04 0.50 -0.07 -0.55 8.37 8.29 1st3A1 LEU 21 HA -0.00 0.05 0.77 -0.75 4.35 4.41 1st3A1 LEU 21 HB2 0.03 0.02 0.09 -0.04 1.64 1.73 1st3A1 LEU 21 HB3 0.00 -0.04 0.04 -0.04 1.64 1.61 1st3A1 LEU 21 HG -0.01 0.03 -0.30 -0.04 1.64 1.32 1st3A1 LEU 21 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 1st3A1 LEU 21 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.75 1st3A1 THR 22 H -0.01 0.10 0.17 -0.55 8.28 7.99 1st3A1 THR 22 HA -0.03 0.31 0.82 -0.75 4.39 4.73 1st3A1 THR 22 HB -0.11 -0.08 0.05 -0.04 4.32 4.14 1st3A1 THR 22 HG23 -0.10 0.03 -0.27 -0.04 1.22 0.84 1st3A1 GLY 23 H -0.01 0.16 0.04 -0.55 8.43 8.07 1st3A1 GLY 23 HA2 -0.01 0.13 0.11 -0.51 4.01 3.73 1st3A1 GLY 23 HA3 -0.00 0.13 0.66 -0.51 4.01 4.28 1st3A1 SER 24 H -0.02 -0.06 -0.19 -0.55 8.46 7.65 1st3A1 SER 24 HA -0.00 0.22 0.31 -0.75 4.49 4.26 1st3A1 SER 24 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 1st3A1 SER 24 HB3 -0.02 0.04 0.07 -0.04 3.93 3.97 1st3A1 GLY 25 H 0.02 0.14 0.16 -0.55 8.43 8.21 1st3A1 GLY 25 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 1st3A1 GLY 25 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 1st3A1 VAL 26 H 0.03 0.55 -0.24 -0.55 8.24 8.02 1st3A1 VAL 26 HA -0.01 0.18 0.94 -0.75 4.13 4.48 1st3A1 VAL 26 HB 0.02 0.02 0.13 -0.04 2.12 2.25 1st3A1 VAL 26 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 1st3A1 VAL 26 HG23 -0.10 0.10 -0.18 -0.04 0.95 0.73 1st3A1 LYS 27 H 0.68 0.24 0.21 -0.55 8.42 8.99 1st3A1 LYS 27 HA 0.25 0.22 0.99 -0.75 4.32 5.03 1st3A1 LYS 27 HB2 -0.09 -0.06 0.26 -0.04 1.87 1.95 1st3A1 LYS 27 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 1st3A1 LYS 27 HG2 0.21 -0.04 -0.06 -0.04 1.46 1.52 1st3A1 LYS 27 HG3 0.10 0.08 0.01 -0.04 1.46 1.62 1st3A1 LYS 27 HD2 -0.31 0.06 -0.14 -0.04 1.69 1.26 1st3A1 LYS 27 HD3 -0.32 -0.08 -0.09 -0.04 1.68 1.15 1st3A1 LYS 27 HE2 0.01 -0.09 -0.03 -0.04 2.99 2.84 1st3A1 LYS 27 HE3 -0.10 0.09 0.03 -0.04 2.99 2.96 1st3A1 VAL 28 H 0.26 0.79 0.31 -0.55 8.24 9.05 1st3A1 VAL 28 HA 0.13 0.22 0.94 -0.75 4.13 4.67 1st3A1 VAL 28 HB 0.11 -0.00 -0.03 -0.04 2.12 2.15 1st3A1 VAL 28 HG13 0.08 -0.03 -0.29 -0.04 0.97 0.68 1st3A1 VAL 28 HG23 0.09 0.03 -0.27 -0.04 0.95 0.76 1st3A1 ALA 29 H 0.14 0.66 0.35 -0.55 8.40 9.02 1st3A1 ALA 29 HA 0.27 0.17 0.82 -0.75 4.34 4.84 1st3A1 ALA 29 HB3 0.24 -0.00 0.03 -0.04 1.41 1.63 1st3A1 VAL 30 H 0.10 0.65 0.30 -0.55 8.24 8.75 1st3A1 VAL 30 HA 0.07 0.11 0.83 -0.75 4.13 4.38 1st3A1 VAL 30 HB 0.03 -0.01 0.19 -0.04 2.12 2.29 1st3A1 VAL 30 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1st3A1 VAL 30 HG23 0.04 0.02 -0.15 -0.04 0.95 0.81 1st3A1 LEU 31 H 0.07 0.68 0.20 -0.55 8.37 8.77 1st3A1 LEU 31 HA 0.05 0.32 0.78 -0.75 4.35 4.74 1st3A1 LEU 31 HB2 0.07 0.12 0.14 -0.04 1.64 1.93 1st3A1 LEU 31 HB3 0.06 -0.08 0.04 -0.04 1.64 1.62 1st3A1 LEU 31 HG 0.08 0.02 -0.10 -0.04 1.64 1.59 1st3A1 LEU 31 HD13 0.12 -0.02 -0.28 -0.04 0.93 0.71 1st3A1 LEU 31 HD23 0.07 -0.00 -0.23 -0.04 0.89 0.68 1st3A1 ASP 32 H 0.03 0.51 0.28 -0.55 8.40 8.68 1st3A1 ASP 32 HA 0.07 0.12 0.50 -0.75 4.63 4.57 1st3A1 ASP 32 HB2 0.07 0.11 -0.69 -0.04 2.71 2.16 1st3A1 ASP 32 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.67 1st3A1 THR 33 H 0.08 0.08 0.11 -0.55 8.28 8.00 1st3A1 THR 33 HA 0.00 0.39 0.51 -0.75 4.39 4.54 1st3A1 THR 33 HB -0.01 -0.01 0.03 -0.04 4.32 4.29 1st3A1 THR 33 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.18 1st3A1 GLY 34 H 0.00 0.04 -0.45 -0.55 8.43 7.47 1st3A1 GLY 34 HA2 -0.04 0.07 0.09 -0.51 4.01 3.62 1st3A1 GLY 34 HA3 -0.04 0.32 0.42 -0.51 4.01 4.20 1st3A1 ILE 35 H -0.05 0.76 0.08 -0.55 8.25 8.50 1st3A1 ILE 35 HA -0.04 -0.01 0.43 -0.75 4.18 3.80 1st3A1 ILE 35 HB -0.04 0.01 -0.03 -0.04 1.89 1.79 1st3A1 ILE 35 HG12 -0.02 0.10 -0.19 -0.04 1.49 1.33 1st3A1 ILE 35 HG13 -0.02 -0.15 -0.52 -0.04 1.21 0.48 1st3A1 ILE 35 HG23 -0.04 0.05 -0.16 -0.04 0.93 0.73 1st3A1 ILE 35 HD13 -0.02 0.03 -0.21 -0.04 0.88 0.63 1st3A1 SER 36 H -0.05 0.09 0.00 -0.55 8.46 7.96 1st3A1 SER 36 HA -0.03 0.04 0.89 -0.75 4.49 4.64 1st3A1 SER 36 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.92 1st3A1 SER 36 HB3 -0.03 0.16 0.05 -0.04 3.93 4.07 1st3A1 THR 37 H -0.02 0.07 0.11 -0.55 8.28 7.89 1st3A1 THR 37 HA 0.00 0.09 0.44 -0.75 4.39 4.17 1st3A1 THR 37 HB -0.02 -0.05 0.09 -0.04 4.32 4.30 1st3A1 THR 37 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.07 1st3A1 HIS 38 H 0.06 0.37 0.20 -0.55 8.41 8.49 1st3A1 HIS 38 HA -0.04 0.12 0.78 -0.75 4.63 4.74 1st3A1 HIS 38 HB2 -0.05 0.11 -0.40 -0.04 3.26 2.87 1st3A1 HIS 38 HB3 -0.03 -0.03 -0.09 -0.04 3.20 3.00 1st3A1 HIS 38 HD2 -0.12 0.09 -0.07 -0.04 6.97 6.83 1st3A1 HIS 38 HE1 -0.01 0.05 -0.09 -0.04 7.75 7.66 1st3A1 PRO 39 HA 0.02 0.12 0.34 -0.51 4.44 4.42 1st3A1 PRO 39 HB2 0.04 0.06 0.02 -0.04 2.28 2.36 1st3A1 PRO 39 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1st3A1 PRO 39 HG2 -0.11 0.05 0.04 -0.04 2.03 1.97 1st3A1 PRO 39 HG3 -0.12 0.08 0.08 -0.04 2.03 2.04 1st3A1 PRO 39 HD2 -0.89 0.05 0.24 -0.04 3.68 3.04 1st3A1 PRO 39 HD3 -0.22 0.13 0.16 -0.04 3.65 3.68 1st3A1 ASP 40 H 0.68 0.01 -0.48 -0.55 8.40 8.06 1st3A1 ASP 40 HA 0.10 0.29 0.86 -0.75 4.63 5.12 1st3A1 ASP 40 HB2 0.34 -0.06 -0.09 -0.04 2.71 2.85 1st3A1 ASP 40 HB3 0.11 -0.08 0.01 -0.04 2.70 2.70 1st3A1 LEU 41 H 0.10 0.52 -0.19 -0.55 8.37 8.25 1st3A1 LEU 41 HA -0.01 0.25 0.70 -0.75 4.35 4.54 1st3A1 LEU 41 HB2 0.02 -0.05 -0.02 -0.04 1.64 1.56 1st3A1 LEU 41 HB3 -0.02 0.01 -0.15 -0.04 1.64 1.43 1st3A1 LEU 41 HG -0.15 -0.11 -0.36 -0.04 1.64 0.99 1st3A1 LEU 41 HD13 -0.07 0.01 -0.14 -0.04 0.93 0.69 1st3A1 LEU 41 HD23 -0.08 0.04 -0.20 -0.04 0.89 0.61 1st3A1 ASN 42 H -0.02 0.31 0.01 -0.55 8.53 8.29 1st3A1 ASN 42 HA -0.02 0.13 0.86 -0.75 4.76 4.97 1st3A1 ASN 42 HB2 -0.01 0.02 -0.05 -0.04 2.88 2.80 1st3A1 ASN 42 HB3 -0.03 0.10 0.16 -0.04 2.79 2.98 1st3A1 ASN 42 HD21 -0.03 -0.01 -0.13 -0.04 7.03 6.82 1st3A1 ASN 42 HD22 -0.03 -0.01 -0.11 -0.04 7.74 7.55 1st3A1 ILE 43 H -0.04 0.15 0.02 -0.55 8.25 7.83 1st3A1 ILE 43 HA -0.11 0.20 0.73 -0.75 4.18 4.25 1st3A1 ILE 43 HB -0.05 -0.03 0.06 -0.04 1.89 1.83 1st3A1 ILE 43 HG12 -0.05 0.02 -0.21 -0.04 1.49 1.21 1st3A1 ILE 43 HG13 -0.04 -0.07 -0.32 -0.04 1.21 0.75 1st3A1 ILE 43 HG23 -0.08 -0.03 -0.07 -0.04 0.93 0.71 1st3A1 ILE 43 HD13 -0.03 0.02 -0.33 -0.04 0.88 0.50 1st3A1 ARG 44 H -0.33 0.75 0.35 -0.55 8.46 8.68 1st3A1 ARG 44 HA -0.12 0.15 0.63 -0.75 4.34 4.25 1st3A1 ARG 44 HB2 -0.85 0.01 -0.11 -0.04 1.90 0.91 1st3A1 ARG 44 HB3 -0.13 -0.02 0.07 -0.04 1.80 1.68 1st3A1 ARG 44 HG2 -0.27 0.09 0.11 -0.04 1.67 1.56 1st3A1 ARG 44 HG3 -0.13 -0.04 -0.03 -0.04 1.67 1.43 1st3A1 ARG 44 HD2 -0.09 -0.01 -0.30 -0.04 3.22 2.78 1st3A1 ARG 44 HD3 -0.07 0.10 -0.13 -0.04 3.22 3.08 1st3A1 GLY 45 H -0.21 0.17 0.07 -0.55 8.43 7.92 1st3A1 GLY 45 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 1st3A1 GLY 45 HA3 0.15 0.16 0.48 -0.51 4.01 4.28 1st3A1 GLY 46 H 0.20 0.32 0.21 -0.55 8.43 8.61 1st3A1 GLY 46 HA2 -0.14 -0.00 0.23 -0.51 4.01 3.59 1st3A1 GLY 46 HA3 -0.12 0.23 0.75 -0.51 4.01 4.36 1st3A1 ALA 47 H -0.50 0.60 0.41 -0.55 8.40 8.36 1st3A1 ALA 47 HA -0.36 0.13 0.67 -0.75 4.34 4.03 1st3A1 ALA 47 HB3 -0.93 0.03 -0.09 -0.04 1.41 0.38 1st3A1 SER 48 H -0.48 0.28 0.15 -0.55 8.46 7.87 1st3A1 SER 48 HA -0.32 0.12 0.99 -0.75 4.49 4.52 1st3A1 SER 48 HB2 -0.18 0.04 -0.19 -0.04 3.95 3.58 1st3A1 SER 48 HB3 -0.21 0.06 0.05 -0.04 3.93 3.78 1st3A1 PHE 49 H -0.11 0.76 0.18 -0.55 8.34 8.61 1st3A1 PHE 49 HA -0.04 0.19 0.68 -0.75 4.62 4.70 1st3A1 PHE 49 HB2 -0.04 0.09 0.09 -0.04 3.15 3.25 1st3A1 PHE 49 HB3 -0.02 -0.11 0.17 -0.04 3.06 3.07 1st3A1 PHE 49 HD2 -0.06 0.01 -0.14 -0.04 7.28 7.05 1st3A1 PHE 49 HE2 -0.16 0.01 -0.14 -0.04 7.38 7.05 1st3A1 PHE 49 HZ 0.05 0.03 -0.13 -0.04 7.32 7.22 1st3A1 VAL 50 H -0.06 0.21 -0.16 -0.55 8.24 7.69 1st3A1 VAL 50 HA 0.03 0.14 0.73 -0.75 4.13 4.27 1st3A1 VAL 50 HB -0.03 0.15 0.02 -0.04 2.12 2.22 1st3A1 VAL 50 HG13 -0.01 -0.07 -0.18 -0.04 0.97 0.67 1st3A1 VAL 50 HG23 0.01 0.03 -0.54 -0.04 0.95 0.42 1st3A1 PRO 51 HA -0.01 0.13 0.14 -0.51 4.44 4.20 1st3A1 PRO 51 HB2 0.00 -0.03 0.04 -0.04 2.28 2.26 1st3A1 PRO 51 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 1st3A1 PRO 51 HG2 0.02 0.00 0.06 -0.04 2.03 2.06 1st3A1 PRO 51 HG3 0.03 0.09 -0.00 -0.04 2.03 2.11 1st3A1 PRO 51 HD2 0.01 0.01 0.16 -0.04 3.68 3.82 1st3A1 PRO 51 HD3 0.03 0.33 0.24 -0.04 3.65 4.21 1st3A1 GLY 52 H -0.01 0.04 -0.14 -0.55 8.43 7.78 1st3A1 GLY 52 HA2 -0.01 0.13 0.46 -0.51 4.01 4.08 1st3A1 GLY 52 HA3 -0.01 -0.05 0.31 -0.51 4.01 3.75 1st3A1 GLU 53 H -0.03 0.45 -0.58 -0.55 8.60 7.90 1st3A1 GLU 53 HA -0.03 0.17 0.92 -0.75 4.29 4.60 1st3A1 GLU 53 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.07 1st3A1 GLU 53 HB3 -0.04 0.08 0.09 -0.04 1.99 2.08 1st3A1 GLU 53 HG2 -0.03 0.13 -0.12 -0.04 2.34 2.28 1st3A1 GLU 53 HG3 -0.02 -0.14 -0.36 -0.04 2.34 1.78 1st3A1 PRO 54 HA -0.08 0.09 0.36 -0.51 4.44 4.30 1st3A1 PRO 54 HB2 -0.05 0.00 0.04 -0.04 2.28 2.23 1st3A1 PRO 54 HB3 -0.04 0.06 0.06 -0.04 2.02 2.05 1st3A1 PRO 54 HG2 -0.04 -0.03 0.00 -0.04 2.03 1.93 1st3A1 PRO 54 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 1st3A1 PRO 54 HD2 -0.03 0.11 0.15 -0.04 3.68 3.86 1st3A1 PRO 54 HD3 -0.03 0.21 -0.14 -0.04 3.65 3.65 1st3A1 SER 55 H -0.05 0.02 -0.35 -0.55 8.46 7.53 1st3A1 SER 55 HA -0.06 0.14 0.62 -0.75 4.49 4.43 1st3A1 SER 55 HB2 -0.04 0.05 0.04 -0.04 3.95 3.96 1st3A1 SER 55 HB3 -0.05 0.03 -0.03 -0.04 3.93 3.84 1st3A1 THR 56 H -0.07 0.15 0.10 -0.55 8.28 7.91 1st3A1 THR 56 HA -0.10 0.19 0.58 -0.75 4.39 4.31 1st3A1 THR 56 HB -0.09 -0.08 0.09 -0.04 4.32 4.20 1st3A1 THR 56 HG23 -0.15 0.03 -0.23 -0.04 1.22 0.83 1st3A1 GLN 57 H -0.05 -0.01 -0.32 -0.55 8.47 7.54 1st3A1 GLN 57 HA -0.04 0.24 0.17 -0.75 4.36 3.98 1st3A1 GLN 57 HB2 -0.04 0.00 -0.02 -0.04 2.15 2.05 1st3A1 GLN 57 HB3 -0.04 0.01 -0.05 -0.04 2.02 1.89 1st3A1 GLN 57 HG2 -0.04 -0.05 0.03 -0.04 2.40 2.30 1st3A1 GLN 57 HG3 -0.03 0.06 0.02 -0.04 2.39 2.39 1st3A1 GLN 57 HE21 -0.03 -0.02 0.03 -0.04 6.97 6.91 1st3A1 GLN 57 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.58 1st3A1 ASP 58 H -0.05 0.08 -0.13 -0.55 8.40 7.75 1st3A1 ASP 58 HA -0.04 0.44 0.68 -0.75 4.63 4.96 1st3A1 ASP 58 HB2 -0.05 0.02 -0.57 -0.04 2.71 2.08 1st3A1 ASP 58 HB3 -0.08 -0.00 0.03 -0.04 2.70 2.61 1st3A1 GLY 59 H -0.04 0.35 0.18 -0.55 8.43 8.37 1st3A1 GLY 59 HA2 -0.04 0.15 0.47 -0.51 4.01 4.08 1st3A1 GLY 59 HA3 -0.03 0.00 0.34 -0.51 4.01 3.82 1st3A1 ASN 60 H -0.05 -0.12 -0.33 -0.55 8.53 7.48 1st3A1 ASN 60 HA -0.02 0.39 1.03 -0.75 4.76 5.41 1st3A1 ASN 60 HB2 -0.02 0.13 0.05 -0.04 2.88 2.99 1st3A1 ASN 60 HB3 -0.01 -0.28 0.11 -0.04 2.79 2.57 1st3A1 ASN 60 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 1st3A1 ASN 60 HD22 -0.02 0.53 0.05 -0.04 7.74 8.25 1st3A1 GLY 61 H -0.10 -0.06 -0.04 -0.55 8.43 7.69 1st3A1 GLY 61 HA2 -0.53 0.04 0.31 -0.51 4.01 3.33 1st3A1 GLY 61 HA3 -0.51 0.36 0.87 -0.51 4.01 4.22 1st3A1 HIS 62 H 0.09 0.14 -0.14 -0.55 8.41 7.95 1st3A1 HIS 62 HA 0.04 0.15 0.20 -0.75 4.63 4.26 1st3A1 HIS 62 HB2 0.00 0.10 0.05 -0.04 3.26 3.38 1st3A1 HIS 62 HB3 -0.01 -0.10 0.12 -0.04 3.20 3.17 1st3A1 HIS 62 HD2 -0.02 0.03 -0.03 -0.04 6.97 6.90 1st3A1 HIS 62 HE1 0.02 0.32 0.11 -0.04 7.75 8.15 1st3A1 GLY 63 H 0.08 -0.01 -0.08 -0.55 8.43 7.87 1st3A1 GLY 63 HA2 0.03 0.07 0.35 -0.51 4.01 3.96 1st3A1 GLY 63 HA3 0.03 0.26 0.33 -0.51 4.01 4.11 1st3A1 THR 64 H -0.04 -0.00 -0.42 -0.55 8.28 7.27 1st3A1 THR 64 HA -0.05 0.05 0.31 -0.75 4.39 3.94 1st3A1 THR 64 HB -0.13 0.17 0.01 -0.04 4.32 4.32 1st3A1 THR 64 HG23 -0.08 0.04 -0.38 -0.04 1.22 0.76 1st3A1 HIS 65 H 0.08 0.37 -0.13 -0.55 8.41 8.19 1st3A1 HIS 65 HA 0.01 0.17 0.44 -0.75 4.63 4.49 1st3A1 HIS 65 HB2 0.19 0.06 0.07 -0.04 3.26 3.54 1st3A1 HIS 65 HB3 -0.02 -0.00 0.10 -0.04 3.20 3.23 1st3A1 HIS 65 HD2 0.17 -0.00 -0.18 -0.04 6.97 6.91 1st3A1 HIS 65 HE1 0.02 -0.02 -0.14 -0.04 7.75 7.57 1st3A1 VAL 66 H -0.01 0.52 -0.07 -0.55 8.24 8.14 1st3A1 VAL 66 HA -0.03 0.03 0.39 -0.75 4.13 3.76 1st3A1 VAL 66 HB -0.03 0.08 0.14 -0.04 2.12 2.26 1st3A1 VAL 66 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1st3A1 VAL 66 HG23 -0.17 0.05 0.02 -0.04 0.95 0.81 1st3A1 ALA 67 H -0.03 0.61 -0.16 -0.55 8.40 8.26 1st3A1 ALA 67 HA -0.03 0.00 0.31 -0.75 4.34 3.87 1st3A1 ALA 67 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 1st3A1 GLY 68 H -0.11 0.50 -0.27 -0.55 8.43 8.01 1st3A1 GLY 68 HA2 -0.10 0.03 0.30 -0.51 4.01 3.73 1st3A1 GLY 68 HA3 -0.15 -0.11 0.34 -0.51 4.01 3.58 1st3A1 THR 69 H -0.16 0.46 -0.12 -0.55 8.28 7.91 1st3A1 THR 69 HA -0.20 0.08 0.58 -0.75 4.39 4.10 1st3A1 THR 69 HB -0.20 0.08 0.07 -0.04 4.32 4.24 1st3A1 THR 69 HG23 -0.69 0.02 -0.14 -0.04 1.22 0.37 1st3A1 ILE 70 H -0.09 0.38 -0.17 -0.55 8.25 7.82 1st3A1 ILE 70 HA -0.06 0.05 0.52 -0.75 4.18 3.93 1st3A1 ILE 70 HB -0.02 0.12 0.08 -0.04 1.89 2.02 1st3A1 ILE 70 HG12 -0.02 0.03 0.00 -0.04 1.49 1.47 1st3A1 ILE 70 HG13 -0.05 0.09 0.02 -0.04 1.21 1.24 1st3A1 ILE 70 HG23 0.01 0.00 -0.18 -0.04 0.93 0.72 1st3A1 ILE 70 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.67 1st3A1 ALA 71 H -0.06 0.48 -0.01 -0.55 8.40 8.26 1st3A1 ALA 71 HA -0.04 0.20 0.65 -0.75 4.34 4.40 1st3A1 ALA 71 HB3 -0.02 0.00 -0.12 -0.04 1.41 1.23 1st3A1 ALA 72 H -0.06 0.38 0.02 -0.55 8.40 8.19 1st3A1 ALA 72 HA -0.04 0.13 0.49 -0.75 4.34 4.16 1st3A1 ALA 72 HB3 -0.04 -0.06 -0.04 -0.04 1.41 1.23 1st3A1 LEU 73 H -0.01 0.41 0.28 -0.55 8.37 8.51 1st3A1 LEU 73 HA -0.03 0.17 0.47 -0.75 4.35 4.20 1st3A1 LEU 73 HB2 0.01 -0.07 0.00 -0.04 1.64 1.54 1st3A1 LEU 73 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 1st3A1 LEU 73 HG 0.00 0.02 -0.42 -0.04 1.64 1.20 1st3A1 LEU 73 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 1st3A1 LEU 73 HD23 -0.02 0.04 0.01 -0.04 0.89 0.87 1st3A1 ASN 74 H -0.04 0.17 0.14 -0.55 8.53 8.25 1st3A1 ASN 74 HA -0.03 0.17 0.59 -0.75 4.76 4.73 1st3A1 ASN 74 HB2 -0.11 0.04 0.10 -0.04 2.88 2.87 1st3A1 ASN 74 HB3 -0.06 -0.04 0.20 -0.04 2.79 2.85 1st3A1 ASN 74 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.90 1st3A1 ASN 74 HD22 -0.07 -0.01 -0.02 -0.04 7.74 7.60 1st3A1 ASN 75 H -0.01 0.37 0.17 -0.55 8.53 8.52 1st3A1 ASN 75 HA -0.00 0.13 0.68 -0.75 4.76 4.81 1st3A1 ASN 75 HB2 0.01 -0.22 0.13 -0.04 2.88 2.76 1st3A1 ASN 75 HB3 0.00 0.09 -0.23 -0.04 2.79 2.61 1st3A1 ASN 75 HD21 0.04 0.02 -0.08 -0.04 7.03 6.97 1st3A1 ASN 75 HD22 0.02 -0.01 -0.12 -0.04 7.74 7.58 1st3A1 SER 76 H 0.00 0.12 0.07 -0.55 8.46 8.10 1st3A1 SER 76 HA -0.00 0.16 0.71 -0.75 4.49 4.60 1st3A1 SER 76 HB2 0.00 -0.03 0.06 -0.04 3.95 3.95 1st3A1 SER 76 HB3 0.00 0.05 0.15 -0.04 3.93 4.08 1st3A1 ILE 77 H 0.01 0.13 -0.30 -0.55 8.25 7.53 1st3A1 ILE 77 HA -0.01 0.50 0.82 -0.75 4.18 4.74 1st3A1 ILE 77 HB 0.07 -0.06 -0.00 -0.04 1.89 1.86 1st3A1 ILE 77 HG12 0.04 -0.10 -0.10 -0.04 1.49 1.29 1st3A1 ILE 77 HG13 0.07 0.05 -0.24 -0.04 1.21 1.05 1st3A1 ILE 77 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.71 1st3A1 ILE 77 HD13 0.08 0.02 -0.16 -0.04 0.88 0.78 1st3A1 GLY 78 H -0.08 0.17 0.15 -0.55 8.43 8.12 1st3A1 GLY 78 HA2 -0.67 -0.03 0.31 -0.51 4.01 3.11 1st3A1 GLY 78 HA3 -0.06 -0.07 0.27 -0.51 4.01 3.65 1st3A1 VAL 79 H -0.04 0.01 0.15 -0.55 8.24 7.81 1st3A1 VAL 79 HA -0.08 0.46 1.01 -0.75 4.13 4.77 1st3A1 VAL 79 HB -0.05 -0.05 0.20 -0.04 2.12 2.18 1st3A1 VAL 79 HG13 -0.13 -0.02 -0.25 -0.04 0.97 0.52 1st3A1 VAL 79 HG23 0.01 -0.03 -0.08 -0.04 0.95 0.81 1st3A1 LEU 80 H -0.03 0.19 0.20 -0.55 8.37 8.18 1st3A1 LEU 80 HA -0.02 0.28 0.59 -0.75 4.35 4.44 1st3A1 LEU 80 HB2 0.00 0.06 -0.26 -0.04 1.64 1.40 1st3A1 LEU 80 HB3 0.01 -0.14 0.07 -0.04 1.64 1.54 1st3A1 LEU 80 HG 0.10 0.21 -0.18 -0.04 1.64 1.73 1st3A1 LEU 80 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 1st3A1 LEU 80 HD23 0.12 -0.04 -0.10 -0.04 0.89 0.83 1st3A1 GLY 81 H -0.04 0.63 0.05 -0.55 8.43 8.53 1st3A1 GLY 81 HA2 -0.06 0.15 0.86 -0.51 4.01 4.44 1st3A1 GLY 81 HA3 -0.05 -0.13 -0.15 -0.51 4.01 3.17 1st3A1 VAL 82 H -0.04 0.56 0.24 -0.55 8.24 8.44 1st3A1 VAL 82 HA 0.10 -0.02 0.29 -0.75 4.13 3.75 1st3A1 VAL 82 HB 0.00 -0.02 0.15 -0.04 2.12 2.21 1st3A1 VAL 82 HG13 0.05 0.00 -0.26 -0.04 0.97 0.72 1st3A1 VAL 82 HG23 -0.01 0.01 0.09 -0.04 0.95 0.99 1st3A1 ALA 83 H 0.00 0.70 0.02 -0.55 8.40 8.58 1st3A1 ALA 83 HA 0.02 0.18 0.77 -0.75 4.34 4.56 1st3A1 ALA 83 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 1st3A1 PRO 84 HA -0.06 0.08 0.07 -0.51 4.44 4.02 1st3A1 PRO 84 HB2 -0.11 -0.15 0.05 -0.04 2.28 2.02 1st3A1 PRO 84 HB3 -0.10 0.26 0.07 -0.04 2.02 2.21 1st3A1 PRO 84 HG2 -0.36 -0.04 0.03 -0.04 2.03 1.62 1st3A1 PRO 84 HG3 -0.40 0.05 -0.01 -0.04 2.03 1.63 1st3A1 PRO 84 HD2 -0.30 0.08 0.15 -0.04 3.68 3.56 1st3A1 PRO 84 HD3 -0.14 0.31 -0.51 -0.04 3.65 3.27 1st3A1 SER 85 H -0.06 0.51 -0.34 -0.55 8.46 8.02 1st3A1 SER 85 HA -0.03 0.15 0.77 -0.75 4.49 4.62 1st3A1 SER 85 HB2 -0.04 -0.12 -0.35 -0.04 3.95 3.41 1st3A1 SER 85 HB3 -0.02 -0.09 -0.01 -0.04 3.93 3.76 1st3A1 ALA 86 H -0.01 0.48 -0.12 -0.55 8.40 8.21 1st3A1 ALA 86 HA 0.03 0.25 0.54 -0.75 4.34 4.41 1st3A1 ALA 86 HB3 0.03 -0.03 0.03 -0.04 1.41 1.41 1st3A1 GLU 87 H 0.10 0.68 0.30 -0.55 8.60 9.13 1st3A1 GLU 87 HA 0.02 0.08 0.67 -0.75 4.29 4.30 1st3A1 GLU 87 HB2 0.24 -0.03 0.11 -0.04 2.09 2.38 1st3A1 GLU 87 HB3 0.22 -0.04 -0.00 -0.04 1.99 2.12 1st3A1 GLU 87 HG2 0.06 0.05 -0.04 -0.04 2.34 2.36 1st3A1 GLU 87 HG3 0.09 0.02 -0.02 -0.04 2.34 2.38 1st3A1 LEU 88 H -0.07 0.29 0.22 -0.55 8.37 8.26 1st3A1 LEU 88 HA 0.07 0.22 0.61 -0.75 4.35 4.50 1st3A1 LEU 88 HB2 -0.03 0.20 0.08 -0.04 1.64 1.85 1st3A1 LEU 88 HB3 -0.08 -0.08 0.17 -0.04 1.64 1.61 1st3A1 LEU 88 HG -0.01 -0.10 -0.14 -0.04 1.64 1.35 1st3A1 LEU 88 HD13 0.02 0.03 -0.09 -0.04 0.93 0.84 1st3A1 LEU 88 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 1st3A1 TYR 89 H 0.24 0.70 0.41 -0.55 8.29 9.09 1st3A1 TYR 89 HA 0.07 0.18 0.87 -0.75 4.56 4.93 1st3A1 TYR 89 HB2 0.24 -0.03 -0.02 -0.04 3.06 3.21 1st3A1 TYR 89 HB3 0.26 -0.05 -0.18 -0.04 2.98 2.97 1st3A1 TYR 89 HD2 0.28 0.02 -0.30 -0.04 7.15 7.10 1st3A1 TYR 89 HE2 0.11 0.03 -0.20 -0.04 6.85 6.75 1st3A1 ALA 90 H -0.02 0.69 0.36 -0.55 8.40 8.88 1st3A1 ALA 90 HA -0.01 0.13 0.83 -0.75 4.34 4.54 1st3A1 ALA 90 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.37 1st3A1 VAL 91 H -0.03 0.60 0.16 -0.55 8.24 8.42 1st3A1 VAL 91 HA -0.31 0.24 0.99 -0.75 4.13 4.29 1st3A1 VAL 91 HB 0.01 -0.06 0.00 -0.04 2.12 2.04 1st3A1 VAL 91 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 1st3A1 VAL 91 HG23 -0.18 0.02 -0.26 -0.04 0.95 0.49 1st3A1 LYS 92 H -0.16 0.62 0.25 -0.55 8.42 8.57 1st3A1 LYS 92 HA -0.02 0.13 0.78 -0.75 4.32 4.46 1st3A1 LYS 92 HB2 -0.07 -0.02 0.00 -0.04 1.87 1.74 1st3A1 LYS 92 HB3 -0.12 -0.00 0.27 -0.04 1.79 1.90 1st3A1 LYS 92 HG2 -0.03 -0.14 -0.25 -0.04 1.46 1.01 1st3A1 LYS 92 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.33 1st3A1 LYS 92 HD2 -0.07 0.17 0.06 -0.04 1.69 1.80 1st3A1 LYS 92 HD3 -0.04 -0.15 -0.02 -0.04 1.68 1.43 1st3A1 LYS 92 HE2 -0.04 0.13 -0.12 -0.04 2.99 2.92 1st3A1 LYS 92 HE3 -0.06 -0.10 -0.14 -0.04 2.99 2.65 1st3A1 VAL 93 H 0.03 0.47 0.38 -0.55 8.24 8.57 1st3A1 VAL 93 HA 0.10 0.15 0.78 -0.75 4.13 4.41 1st3A1 VAL 93 HB 0.05 -0.13 -0.28 -0.04 2.12 1.72 1st3A1 VAL 93 HG13 0.09 0.06 -0.22 -0.04 0.97 0.86 1st3A1 VAL 93 HG23 0.04 0.00 -0.29 -0.04 0.95 0.66 1st3A1 LEU 94 H 0.01 0.39 0.12 -0.55 8.37 8.35 1st3A1 LEU 94 HA 0.01 0.17 0.75 -0.75 4.35 4.52 1st3A1 LEU 94 HB2 -0.00 -0.12 -0.32 -0.04 1.64 1.15 1st3A1 LEU 94 HB3 -0.02 0.07 -0.38 -0.04 1.64 1.28 1st3A1 LEU 94 HG 0.02 -0.08 -0.42 -0.04 1.64 1.12 1st3A1 LEU 94 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1st3A1 LEU 94 HD23 0.01 0.05 -0.25 -0.04 0.89 0.66 1st3A1 GLY 95 H -0.01 0.71 0.16 -0.55 8.43 8.75 1st3A1 GLY 95 HA2 -0.02 0.19 0.53 -0.51 4.01 4.20 1st3A1 GLY 95 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.82 1st3A1 ALA 96 H -0.02 0.21 0.14 -0.55 8.40 8.18 1st3A1 ALA 96 HA -0.02 -0.03 0.22 -0.75 4.34 3.75 1st3A1 ALA 96 HB3 -0.02 0.08 0.09 -0.04 1.41 1.51 1st3A1 ASP 97 H -0.02 0.01 -0.26 -0.55 8.40 7.58 1st3A1 ASP 97 HA -0.02 0.24 0.69 -0.75 4.63 4.80 1st3A1 ASP 97 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 1st3A1 ASP 97 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 1st3A1 GLY 98 H -0.03 0.63 -0.40 -0.55 8.43 8.08 1st3A1 GLY 98 HA2 -0.08 -0.03 0.26 -0.51 4.01 3.64 1st3A1 GLY 98 HA3 -0.08 0.12 0.53 -0.51 4.01 4.08 1st3A1 ARG 99 H -0.02 -0.04 -0.53 -0.55 8.46 7.31 1st3A1 ARG 99 HA -0.02 0.19 0.54 -0.75 4.34 4.29 1st3A1 ARG 99 HB2 -0.01 -0.10 -0.05 -0.04 1.90 1.70 1st3A1 ARG 99 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.75 1st3A1 ARG 99 HG2 -0.02 0.01 -0.10 -0.04 1.67 1.52 1st3A1 ARG 99 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.60 1st3A1 ARG 99 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1st3A1 ARG 99 HD3 -0.02 0.08 -0.17 -0.04 3.22 3.07 1st3A1 GLY 100 H -0.00 0.29 0.19 -0.55 8.43 8.36 1st3A1 GLY 100 HA2 0.01 0.02 0.68 -0.51 4.01 4.21 1st3A1 GLY 100 HA3 0.01 0.20 0.37 -0.51 4.01 4.08 1st3A1 ALA 101 H 0.02 0.17 0.17 -0.55 8.40 8.21 1st3A1 ALA 101 HA 0.01 0.15 0.62 -0.75 4.34 4.37 1st3A1 ALA 101 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1st3A1 ILE 102 H 0.01 0.20 0.19 -0.55 8.25 8.10 1st3A1 ILE 102 HA 0.02 0.11 0.31 -0.75 4.18 3.87 1st3A1 ILE 102 HB 0.01 -0.00 0.12 -0.04 1.89 1.97 1st3A1 ILE 102 HG12 0.01 -0.00 0.15 -0.04 1.49 1.61 1st3A1 ILE 102 HG13 0.01 0.04 0.04 -0.04 1.21 1.27 1st3A1 ILE 102 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.84 1st3A1 ILE 102 HD13 0.03 0.02 -0.04 -0.04 0.88 0.86 1st3A1 SER 103 H 0.00 0.09 -0.15 -0.55 8.46 7.86 1st3A1 SER 103 HA -0.01 0.06 0.41 -0.75 4.49 4.19 1st3A1 SER 103 HB2 -0.00 0.10 0.03 -0.04 3.95 4.04 1st3A1 SER 103 HB3 -0.00 0.01 0.09 -0.04 3.93 3.98 1st3A1 SER 104 H 0.02 0.08 -0.27 -0.55 8.46 7.74 1st3A1 SER 104 HA 0.03 0.09 0.42 -0.75 4.49 4.27 1st3A1 SER 104 HB2 0.03 0.15 0.19 -0.04 3.95 4.28 1st3A1 SER 104 HB3 0.08 0.02 0.02 -0.04 3.93 4.01 1st3A1 ILE 105 H 0.01 0.33 -0.13 -0.55 8.25 7.91 1st3A1 ILE 105 HA 0.01 0.04 0.39 -0.75 4.18 3.87 1st3A1 ILE 105 HB 0.02 0.01 0.08 -0.04 1.89 1.96 1st3A1 ILE 105 HG12 0.03 -0.01 -0.14 -0.04 1.49 1.33 1st3A1 ILE 105 HG13 0.02 0.10 -0.10 -0.04 1.21 1.19 1st3A1 ILE 105 HG23 0.04 0.00 -0.12 -0.04 0.93 0.81 1st3A1 ILE 105 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 1st3A1 ALA 106 H -0.02 0.62 -0.11 -0.55 8.40 8.34 1st3A1 ALA 106 HA -0.03 -0.00 0.31 -0.75 4.34 3.87 1st3A1 ALA 106 HB3 -0.03 -0.00 0.02 -0.04 1.41 1.35 1st3A1 GLN 107 H -0.16 0.58 -0.08 -0.55 8.47 8.25 1st3A1 GLN 107 HA -0.20 0.03 0.37 -0.75 4.36 3.81 1st3A1 GLN 107 HB2 -0.74 0.06 0.03 -0.04 2.15 1.46 1st3A1 GLN 107 HB3 -0.57 -0.01 0.04 -0.04 2.02 1.44 1st3A1 GLN 107 HG2 -0.10 -0.03 -0.01 -0.04 2.40 2.21 1st3A1 GLN 107 HG3 -0.11 0.10 0.04 -0.04 2.39 2.38 1st3A1 GLN 107 HE21 0.19 0.00 -0.03 -0.04 6.97 7.09 1st3A1 GLN 107 HE22 0.07 0.02 -0.04 -0.04 7.69 7.70 1st3A1 GLY 108 H -0.28 0.48 -0.28 -0.55 8.43 7.80 1st3A1 GLY 108 HA2 -0.13 0.00 0.35 -0.51 4.01 3.73 1st3A1 GLY 108 HA3 -0.02 0.05 0.21 -0.51 4.01 3.74 1st3A1 LEU 109 H -0.03 0.53 -0.15 -0.55 8.37 8.17 1st3A1 LEU 109 HA 0.07 0.01 0.38 -0.75 4.35 4.06 1st3A1 LEU 109 HB2 -0.00 0.07 0.09 -0.04 1.64 1.76 1st3A1 LEU 109 HB3 0.02 0.07 -0.09 -0.04 1.64 1.60 1st3A1 LEU 109 HG 0.03 0.05 -0.06 -0.04 1.64 1.62 1st3A1 LEU 109 HD13 0.03 -0.03 -0.23 -0.04 0.93 0.66 1st3A1 LEU 109 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 1st3A1 GLU 110 H -0.04 0.50 -0.08 -0.55 8.60 8.43 1st3A1 GLU 110 HA -0.01 0.04 0.46 -0.75 4.29 4.03 1st3A1 GLU 110 HB2 -0.06 0.06 0.13 -0.04 2.09 2.18 1st3A1 GLU 110 HB3 -0.02 -0.01 0.00 -0.04 1.99 1.93 1st3A1 GLU 110 HG2 -0.04 0.09 0.05 -0.04 2.34 2.40 1st3A1 GLU 110 HG3 -0.04 -0.05 -0.03 -0.04 2.34 2.18 1st3A1 TRP 111 H 0.12 0.61 -0.22 -0.55 7.97 7.93 1st3A1 TRP 111 HA 0.01 0.00 0.29 -0.75 4.62 4.17 1st3A1 TRP 111 HB2 0.11 0.00 0.04 -0.04 3.23 3.35 1st3A1 TRP 111 HB3 0.08 0.16 0.09 -0.04 3.23 3.52 1st3A1 TRP 111 HD1 0.26 -0.01 -0.07 -0.04 7.22 7.36 1st3A1 TRP 111 HE1 0.07 0.02 -0.10 -0.04 10.20 10.16 1st3A1 TRP 111 HE3 0.05 0.07 -0.36 -0.04 7.59 7.31 1st3A1 TRP 111 HZ2 0.08 0.03 -0.14 -0.04 7.44 7.37 1st3A1 TRP 111 HZ3 -0.01 -0.02 -0.21 -0.04 7.13 6.85 1st3A1 TRP 111 HH2 0.09 -0.00 -0.20 -0.04 7.19 7.04 1st3A1 ALA 112 H 0.27 0.44 -0.24 -0.55 8.40 8.32 1st3A1 ALA 112 HA 0.07 -0.01 0.26 -0.75 4.34 3.92 1st3A1 ALA 112 HB3 0.13 0.03 0.01 -0.04 1.41 1.54 1st3A1 GLY 113 H -0.02 0.45 -0.14 -0.55 8.43 8.18 1st3A1 GLY 113 HA2 -0.08 0.15 0.34 -0.51 4.01 3.91 1st3A1 GLY 113 HA3 -0.05 0.01 0.31 -0.51 4.01 3.76 1st3A1 ASN 114 H -0.13 0.50 -0.19 -0.55 8.53 8.17 1st3A1 ASN 114 HA -0.13 0.05 0.48 -0.75 4.76 4.41 1st3A1 ASN 114 HB2 -0.23 0.04 0.02 -0.04 2.88 2.67 1st3A1 ASN 114 HB3 -0.16 -0.07 0.02 -0.04 2.79 2.54 1st3A1 ASN 114 HD21 -0.01 -0.10 -0.10 -0.04 7.03 6.77 1st3A1 ASN 114 HD22 -0.01 -0.04 -0.13 -0.04 7.74 7.52 1st3A1 ASN 115 H -0.45 0.39 -0.36 -0.55 8.53 7.57 1st3A1 ASN 115 HA -0.40 0.16 0.91 -0.75 4.76 4.68 1st3A1 ASN 115 HB2 -1.36 0.11 0.02 -0.04 2.88 1.61 1st3A1 ASN 115 HB3 -0.89 -0.07 0.08 -0.04 2.79 1.88 1st3A1 ASN 115 HD21 -0.81 -0.10 -0.10 -0.04 7.03 5.98 1st3A1 ASN 115 HD22 -1.34 0.35 -0.01 -0.04 7.74 6.70 1st3A1 GLY 116 H -0.25 0.29 -0.33 -0.55 8.43 7.59 1st3A1 GLY 116 HA2 -0.20 0.13 0.26 -0.51 4.01 3.69 1st3A1 GLY 116 HA3 -0.23 -0.03 0.18 -0.51 4.01 3.42 1st3A1 MET 117 H -0.24 0.41 -0.10 -0.55 8.47 7.99 1st3A1 MET 117 HA -0.26 0.02 0.41 -0.75 4.52 3.94 1st3A1 MET 117 HB2 -0.05 -0.05 -0.15 -0.04 2.15 1.86 1st3A1 MET 117 HB3 -0.00 0.00 -0.09 -0.04 2.03 1.90 1st3A1 MET 117 HG2 -0.24 0.12 -0.08 -0.04 2.63 2.40 1st3A1 MET 117 HG3 0.13 -0.15 -0.08 -0.04 2.56 2.42 1st3A1 MET 117 HE3 -0.93 0.05 -0.21 -0.04 2.10 0.97 1st3A1 HIS 118 H -0.03 0.46 0.35 -0.55 8.41 8.65 1st3A1 HIS 118 HA 0.01 0.27 0.77 -0.75 4.63 4.93 1st3A1 HIS 118 HB2 0.03 0.02 0.18 -0.04 3.26 3.45 1st3A1 HIS 118 HB3 0.03 -0.02 0.11 -0.04 3.20 3.28 1st3A1 HIS 118 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 1st3A1 HIS 118 HE1 0.00 0.09 0.17 -0.04 7.75 7.97 1st3A1 VAL 119 H 0.10 0.37 0.27 -0.55 8.24 8.43 1st3A1 VAL 119 HA 0.09 0.24 0.99 -0.75 4.13 4.69 1st3A1 VAL 119 HB 0.10 -0.06 0.03 -0.04 2.12 2.14 1st3A1 VAL 119 HG13 0.08 0.00 -0.10 -0.04 0.97 0.91 1st3A1 VAL 119 HG23 0.10 0.01 -0.25 -0.04 0.95 0.76 1st3A1 ALA 120 H 0.08 0.76 0.28 -0.55 8.40 8.97 1st3A1 ALA 120 HA 0.10 0.19 0.92 -0.75 4.34 4.80 1st3A1 ALA 120 HB3 0.08 -0.01 -0.04 -0.04 1.41 1.40 1st3A1 ASN 121 H 0.08 0.73 0.31 -0.55 8.53 9.11 1st3A1 ASN 121 HA 0.06 0.23 0.93 -0.75 4.76 5.23 1st3A1 ASN 121 HB2 0.06 0.04 -0.02 -0.04 2.88 2.92 1st3A1 ASN 121 HB3 0.06 -0.06 0.18 -0.04 2.79 2.93 1st3A1 ASN 121 HD21 0.04 0.01 -0.17 -0.04 7.03 6.86 1st3A1 ASN 121 HD22 0.05 -0.10 -0.34 -0.04 7.74 7.32 1st3A1 LEU 122 H 0.07 0.83 0.27 -0.55 8.37 8.99 1st3A1 LEU 122 HA 0.07 0.24 0.95 -0.75 4.35 4.86 1st3A1 LEU 122 HB2 0.07 0.09 0.16 -0.04 1.64 1.92 1st3A1 LEU 122 HB3 0.07 -0.06 0.09 -0.04 1.64 1.69 1st3A1 LEU 122 HG 0.07 0.01 -0.27 -0.04 1.64 1.40 1st3A1 LEU 122 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.84 1st3A1 LEU 122 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 1st3A1 SER 123 H 0.09 0.31 -0.05 -0.55 8.46 8.26 1st3A1 SER 123 HA 0.09 0.05 0.74 -0.75 4.49 4.62 1st3A1 SER 123 HB2 0.11 0.00 0.16 -0.04 3.95 4.18 1st3A1 SER 123 HB3 0.14 -0.13 0.25 -0.04 3.93 4.14 1st3A1 LEU 124 H 0.07 0.56 -0.20 -0.55 8.37 8.25 1st3A1 LEU 124 HA 0.05 0.06 0.55 -0.75 4.35 4.25 1st3A1 LEU 124 HB2 0.03 -0.00 0.04 -0.04 1.64 1.67 1st3A1 LEU 124 HB3 0.05 0.09 -0.13 -0.04 1.64 1.61 1st3A1 LEU 124 HG 0.07 -0.12 -0.26 -0.04 1.64 1.29 1st3A1 LEU 124 HD13 0.05 0.01 -0.25 -0.04 0.93 0.70 1st3A1 LEU 124 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 1st3A1 GLY 125 H 0.03 0.27 0.21 -0.55 8.43 8.39 1st3A1 GLY 125 HA2 0.05 0.27 0.66 -0.51 4.01 4.48 1st3A1 GLY 125 HA3 0.03 0.03 0.19 -0.51 4.01 3.75 1st3A1 SER 126 H 0.07 0.68 0.41 -0.55 8.46 9.07 1st3A1 SER 126 HA 0.04 0.15 0.86 -0.75 4.49 4.78 1st3A1 SER 126 HB2 0.04 0.01 -0.06 -0.04 3.95 3.90 1st3A1 SER 126 HB3 0.07 0.07 0.07 -0.04 3.93 4.10 1st3A1 PRO 127 HA 0.09 0.13 0.66 -0.51 4.44 4.81 1st3A1 PRO 127 HB2 0.04 0.06 0.05 -0.04 2.28 2.38 1st3A1 PRO 127 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1st3A1 PRO 127 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 1st3A1 PRO 127 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1st3A1 PRO 127 HD2 0.03 0.09 0.28 -0.04 3.68 4.04 1st3A1 PRO 127 HD3 0.03 0.14 0.20 -0.04 3.65 3.97 1st3A1 SER 128 H 0.06 0.03 -0.15 -0.55 8.46 7.86 1st3A1 SER 128 HA -0.03 0.24 0.88 -0.75 4.49 4.83 1st3A1 SER 128 HB2 -0.01 -0.08 0.08 -0.04 3.95 3.90 1st3A1 SER 128 HB3 -0.04 0.09 0.06 -0.04 3.93 4.00 1st3A1 PRO 129 HA -0.69 0.04 0.60 -0.51 4.44 3.88 1st3A1 PRO 129 HB2 -0.20 -0.03 -0.05 -0.04 2.28 1.96 1st3A1 PRO 129 HB3 -1.03 0.09 0.05 -0.04 2.02 1.09 1st3A1 PRO 129 HG2 -0.16 -0.02 0.02 -0.04 2.03 1.83 1st3A1 PRO 129 HG3 -0.19 0.09 0.04 -0.04 2.03 1.93 1st3A1 PRO 129 HD2 -0.15 0.08 0.26 -0.04 3.68 3.83 1st3A1 PRO 129 HD3 -0.36 0.24 0.14 -0.04 3.65 3.63 1st3A1 SER 130 H 0.10 0.23 0.13 -0.55 8.46 8.37 1st3A1 SER 130 HA -0.02 0.19 0.75 -0.75 4.49 4.66 1st3A1 SER 130 HB2 0.00 0.19 -0.07 -0.04 3.95 4.03 1st3A1 SER 130 HB3 0.05 0.04 0.03 -0.04 3.93 4.02 1st3A1 ALA 131 H -0.02 0.26 0.10 -0.55 8.40 8.19 1st3A1 ALA 131 HA -0.06 0.12 0.39 -0.75 4.34 4.05 1st3A1 ALA 131 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 1st3A1 THR 132 H -0.02 0.08 -0.13 -0.55 8.28 7.67 1st3A1 THR 132 HA -0.03 0.14 0.28 -0.75 4.39 4.03 1st3A1 THR 132 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 1st3A1 THR 132 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.05 1st3A1 LEU 133 H 0.00 0.04 -0.30 -0.55 8.37 7.56 1st3A1 LEU 133 HA 0.01 0.08 0.22 -0.75 4.35 3.91 1st3A1 LEU 133 HB2 0.06 -0.06 0.05 -0.04 1.64 1.63 1st3A1 LEU 133 HB3 0.12 0.07 0.11 -0.04 1.64 1.91 1st3A1 LEU 133 HG 0.17 0.03 -0.16 -0.04 1.64 1.65 1st3A1 LEU 133 HD13 0.06 0.00 -0.06 -0.04 0.93 0.89 1st3A1 LEU 133 HD23 0.16 0.01 -0.10 -0.04 0.89 0.92 1st3A1 GLU 134 H -0.12 0.53 -0.06 -0.55 8.60 8.41 1st3A1 GLU 134 HA -0.48 0.04 0.37 -0.75 4.29 3.47 1st3A1 GLU 134 HB2 -1.14 -0.04 0.10 -0.04 2.09 0.98 1st3A1 GLU 134 HB3 -0.32 0.07 0.13 -0.04 1.99 1.83 1st3A1 GLU 134 HG2 -0.33 0.03 -0.21 -0.04 2.34 1.79 1st3A1 GLU 134 HG3 -0.90 -0.04 0.03 -0.04 2.34 1.40 1st3A1 GLN 135 H -0.11 0.53 -0.15 -0.55 8.47 8.19 1st3A1 GLN 135 HA -0.08 0.03 0.50 -0.75 4.36 4.05 1st3A1 GLN 135 HB2 -0.06 0.01 0.12 -0.04 2.15 2.18 1st3A1 GLN 135 HB3 -0.05 0.11 0.16 -0.04 2.02 2.20 1st3A1 GLN 135 HG2 -0.04 0.01 -0.14 -0.04 2.40 2.20 1st3A1 GLN 135 HG3 -0.04 -0.01 0.04 -0.04 2.39 2.34 1st3A1 GLN 135 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1st3A1 GLN 135 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.62 1st3A1 ALA 136 H -0.05 0.43 -0.20 -0.55 8.40 8.03 1st3A1 ALA 136 HA -0.03 0.04 0.34 -0.75 4.34 3.94 1st3A1 ALA 136 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1st3A1 VAL 137 H -0.03 0.57 -0.04 -0.55 8.24 8.18 1st3A1 VAL 137 HA 0.02 0.02 0.41 -0.75 4.13 3.83 1st3A1 VAL 137 HB -0.05 0.07 0.15 -0.04 2.12 2.25 1st3A1 VAL 137 HG13 0.07 0.00 -0.26 -0.04 0.97 0.74 1st3A1 VAL 137 HG23 0.11 0.03 -0.03 -0.04 0.95 1.01 1st3A1 ASN 138 H -0.06 0.53 -0.17 -0.55 8.53 8.28 1st3A1 ASN 138 HA -0.01 0.03 0.29 -0.75 4.76 4.31 1st3A1 ASN 138 HB2 -0.06 0.08 0.18 -0.04 2.88 3.04 1st3A1 ASN 138 HB3 -0.03 -0.02 0.02 -0.04 2.79 2.72 1st3A1 ASN 138 HD21 -0.09 -0.08 -0.03 -0.04 7.03 6.79 1st3A1 ASN 138 HD22 -0.08 -0.02 -0.04 -0.04 7.74 7.56 1st3A1 SER 139 H -0.03 0.54 -0.10 -0.55 8.46 8.32 1st3A1 SER 139 HA -0.02 0.02 0.33 -0.75 4.49 4.07 1st3A1 SER 139 HB2 -0.02 -0.01 0.00 -0.04 3.95 3.88 1st3A1 SER 139 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.91 1st3A1 ALA 140 H -0.01 0.59 -0.13 -0.55 8.40 8.31 1st3A1 ALA 140 HA -0.01 0.02 0.39 -0.75 4.34 3.98 1st3A1 ALA 140 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1st3A1 THR 141 H 0.01 0.55 -0.16 -0.55 8.28 8.13 1st3A1 THR 141 HA 0.02 0.24 0.50 -0.75 4.39 4.40 1st3A1 THR 141 HB 0.01 0.06 0.19 -0.04 4.32 4.54 1st3A1 THR 141 HG23 0.02 -0.03 -0.00 -0.04 1.22 1.16 1st3A1 SER 142 H -0.01 0.52 -0.06 -0.55 8.46 8.37 1st3A1 SER 142 HA -0.00 0.02 0.48 -0.75 4.49 4.23 1st3A1 SER 142 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.99 1st3A1 SER 142 HB3 -0.01 -0.07 0.12 -0.04 3.93 3.93 1st3A1 ARG 143 H -0.01 0.37 -0.48 -0.55 8.46 7.79 1st3A1 ARG 143 HA -0.02 0.10 0.85 -0.75 4.34 4.51 1st3A1 ARG 143 HB2 -0.03 0.01 0.19 -0.04 1.90 2.03 1st3A1 ARG 143 HB3 -0.05 0.09 0.25 -0.04 1.80 2.05 1st3A1 ARG 143 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 1st3A1 ARG 143 HG3 -0.02 -0.01 -0.11 -0.04 1.67 1.48 1st3A1 ARG 143 HD2 -0.05 0.07 -0.18 -0.04 3.22 3.01 1st3A1 ARG 143 HD3 -0.03 -0.09 -0.08 -0.04 3.22 2.98 1st3A1 GLY 144 H 0.00 0.41 -0.32 -0.55 8.43 7.97 1st3A1 GLY 144 HA2 0.03 -0.11 0.33 -0.51 4.01 3.74 1st3A1 GLY 144 HA3 0.02 0.07 0.47 -0.51 4.01 4.06 1st3A1 VAL 145 H 0.01 0.40 -0.13 -0.55 8.24 7.97 1st3A1 VAL 145 HA 0.04 0.28 0.36 -0.75 4.13 4.06 1st3A1 VAL 145 HB 0.02 -0.14 -0.27 -0.04 2.12 1.69 1st3A1 VAL 145 HG13 0.04 -0.05 -0.50 -0.04 0.97 0.43 1st3A1 VAL 145 HG23 -0.02 0.09 -0.27 -0.04 0.95 0.71 1st3A1 LEU 146 H 0.08 0.78 0.32 -0.55 8.37 9.00 1st3A1 LEU 146 HA 0.06 0.11 0.89 -0.75 4.35 4.65 1st3A1 LEU 146 HB2 0.08 0.00 0.18 -0.04 1.64 1.86 1st3A1 LEU 146 HB3 0.08 0.03 0.27 -0.04 1.64 1.97 1st3A1 LEU 146 HG 0.07 -0.07 -0.35 -0.04 1.64 1.25 1st3A1 LEU 146 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1st3A1 LEU 146 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 1st3A1 VAL 147 H 0.06 0.30 0.09 -0.55 8.24 8.14 1st3A1 VAL 147 HA 0.06 0.15 0.82 -0.75 4.13 4.41 1st3A1 VAL 147 HB 0.06 0.14 0.19 -0.04 2.12 2.47 1st3A1 VAL 147 HG13 0.07 -0.04 -0.20 -0.04 0.97 0.76 1st3A1 VAL 147 HG23 0.05 0.01 -0.13 -0.04 0.95 0.83 1st3A1 VAL 148 H 0.07 0.70 0.39 -0.55 8.24 8.85 1st3A1 VAL 148 HA 0.06 0.21 0.89 -0.75 4.13 4.53 1st3A1 VAL 148 HB 0.06 -0.07 0.12 -0.04 2.12 2.19 1st3A1 VAL 148 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 1st3A1 VAL 148 HG23 0.06 0.03 -0.25 -0.04 0.95 0.76 1st3A1 ALA 149 H 0.05 0.91 0.36 -0.55 8.40 9.18 1st3A1 ALA 149 HA 0.06 0.26 1.07 -0.75 4.34 4.98 1st3A1 ALA 149 HB3 0.06 0.01 -0.12 -0.04 1.41 1.31 1st3A1 ALA 150 H 0.06 0.34 0.34 -0.55 8.40 8.59 1st3A1 ALA 150 HA 0.07 0.21 0.62 -0.75 4.34 4.48 1st3A1 ALA 150 HB3 0.08 -0.06 -0.07 -0.04 1.41 1.32 1st3A1 SER 151 H 0.06 0.59 0.31 -0.55 8.46 8.87 1st3A1 SER 151 HA -0.01 0.09 0.31 -0.75 4.49 4.13 1st3A1 SER 151 HB2 0.01 0.01 -0.09 -0.04 3.95 3.83 1st3A1 SER 151 HB3 0.03 0.01 -0.16 -0.04 3.93 3.77 1st3A1 GLY 152 H 0.08 -0.02 -0.10 -0.55 8.43 7.84 1st3A1 GLY 152 HA2 0.05 0.00 0.22 -0.51 4.01 3.77 1st3A1 GLY 152 HA3 0.03 0.20 0.74 -0.51 4.01 4.47 1st3A1 ASN 153 H 0.05 0.18 0.14 -0.55 8.53 8.37 1st3A1 ASN 153 HA 0.26 0.36 0.89 -0.75 4.76 5.51 1st3A1 ASN 153 HB2 0.01 0.06 0.15 -0.04 2.88 3.05 1st3A1 ASN 153 HB3 -0.01 0.06 0.24 -0.04 2.79 3.04 1st3A1 ASN 153 HD21 -0.08 -0.10 0.11 -0.04 7.03 6.93 1st3A1 ASN 153 HD22 -0.09 0.14 0.08 -0.04 7.74 7.82 1st3A1 SER 154 H 0.06 0.10 -0.07 -0.55 8.46 8.00 1st3A1 SER 154 HA 0.06 0.14 0.47 -0.75 4.49 4.40 1st3A1 SER 154 HB2 0.02 0.05 0.12 -0.04 3.95 4.11 1st3A1 SER 154 HB3 0.02 -0.05 0.08 -0.04 3.93 3.94 1st3A1 GLY 155 H 0.11 0.34 -0.27 -0.55 8.43 8.06 1st3A1 GLY 155 HA2 0.11 0.14 -0.14 -0.51 4.01 3.61 1st3A1 GLY 155 HA3 0.09 0.09 0.43 -0.51 4.01 4.12 1st3A1 ALA 156 H -0.00 -0.10 -0.41 -0.55 8.40 7.34 1st3A1 ALA 156 HA -0.06 0.12 0.44 -0.75 4.34 4.09 1st3A1 ALA 156 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 1st3A1 SER 157 H -0.23 0.10 0.12 -0.55 8.46 7.90 1st3A1 SER 157 HA -1.66 0.13 0.46 -0.75 4.49 2.66 1st3A1 SER 157 HB2 -0.30 -0.03 0.16 -0.04 3.95 3.74 1st3A1 SER 157 HB3 -0.25 0.02 0.09 -0.04 3.93 3.75 1st3A1 SER 158 H -0.24 0.13 -0.52 -0.55 8.46 7.28 1st3A1 SER 158 HA -0.17 0.06 0.51 -0.75 4.49 4.13 1st3A1 SER 158 HB2 -0.11 0.03 0.11 -0.04 3.95 3.94 1st3A1 SER 158 HB3 -0.11 0.01 -0.05 -0.04 3.93 3.74 1st3A1 ILE 159 H -0.16 0.16 0.01 -0.55 8.25 7.71 1st3A1 ILE 159 HA -0.11 0.16 0.72 -0.75 4.18 4.20 1st3A1 ILE 159 HB -0.09 -0.04 -0.03 -0.04 1.89 1.69 1st3A1 ILE 159 HG12 -0.15 0.11 -0.10 -0.04 1.49 1.31 1st3A1 ILE 159 HG13 -0.24 -0.02 -0.32 -0.04 1.21 0.59 1st3A1 ILE 159 HG23 -0.06 0.00 -0.54 -0.04 0.93 0.28 1st3A1 ILE 159 HD13 -0.08 -0.01 -0.44 -0.04 0.88 0.31 1st3A1 SER 160 H -0.09 0.61 0.25 -0.55 8.46 8.68 1st3A1 SER 160 HA -0.17 0.12 0.53 -0.75 4.49 4.22 1st3A1 SER 160 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 1st3A1 SER 160 HB3 -0.02 -0.09 -0.04 -0.04 3.93 3.73 1st3A1 TYR 161 H 0.08 0.74 0.34 -0.55 8.29 8.91 1st3A1 TYR 161 HA -0.23 -0.03 0.68 -0.75 4.56 4.23 1st3A1 TYR 161 HB2 -0.09 0.16 0.00 -0.04 3.06 3.10 1st3A1 TYR 161 HB3 -0.21 -0.09 0.01 -0.04 2.98 2.65 1st3A1 TYR 161 HD2 -0.80 -0.01 -0.29 -0.04 7.15 6.00 1st3A1 TYR 161 HE2 -0.23 0.08 -0.11 -0.04 6.85 6.55 1st3A1 PRO 162 HA 0.09 -0.02 0.31 -0.51 4.44 4.31 1st3A1 PRO 162 HB2 0.25 0.08 -0.03 -0.04 2.28 2.54 1st3A1 PRO 162 HB3 0.27 -0.06 -0.01 -0.04 2.02 2.19 1st3A1 PRO 162 HG2 0.10 0.11 -0.08 -0.04 2.03 2.11 1st3A1 PRO 162 HG3 0.11 0.01 -0.03 -0.04 2.03 2.08 1st3A1 PRO 162 HD2 0.07 0.27 0.25 -0.04 3.68 4.23 1st3A1 PRO 162 HD3 0.11 0.01 0.17 -0.04 3.65 3.90 1st3A1 ALA 163 H -0.01 0.18 -0.23 -0.55 8.40 7.79 1st3A1 ALA 163 HA 0.02 0.06 0.12 -0.75 4.34 3.78 1st3A1 ALA 163 HB3 -0.03 0.02 -0.20 -0.04 1.41 1.17 1st3A1 ARG 164 H -0.33 0.35 -0.17 -0.55 8.46 7.75 1st3A1 ARG 164 HA -0.18 0.11 0.21 -0.75 4.34 3.72 1st3A1 ARG 164 HB2 -0.65 0.16 -0.20 -0.04 1.90 1.18 1st3A1 ARG 164 HB3 -1.18 -0.17 -0.14 -0.04 1.80 0.26 1st3A1 ARG 164 HG2 -0.53 -0.05 -0.08 -0.04 1.67 0.97 1st3A1 ARG 164 HG3 -0.20 -0.08 -0.14 -0.04 1.67 1.22 1st3A1 ARG 164 HD2 -0.15 0.08 0.04 -0.04 3.22 3.15 1st3A1 ARG 164 HD3 -0.24 -0.01 -0.00 -0.04 3.22 2.93 1st3A1 TYR 165 H -0.08 0.28 -0.37 -0.55 8.29 7.57 1st3A1 TYR 165 HA 0.08 -0.03 0.32 -0.75 4.56 4.18 1st3A1 TYR 165 HB2 0.07 0.21 0.09 -0.04 3.06 3.40 1st3A1 TYR 165 HB3 0.06 -0.11 0.02 -0.04 2.98 2.91 1st3A1 TYR 165 HD2 0.12 0.06 0.00 -0.04 7.15 7.30 1st3A1 TYR 165 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.82 1st3A1 ALA 166 H 0.18 0.03 0.18 -0.55 8.40 8.24 1st3A1 ALA 166 HA 0.07 0.19 0.33 -0.75 4.34 4.17 1st3A1 ALA 166 HB3 0.06 -0.02 0.13 -0.04 1.41 1.54 1st3A1 ASN 167 H 0.09 -0.07 -0.29 -0.55 8.53 7.72 1st3A1 ASN 167 HA 0.05 0.18 0.41 -0.75 4.76 4.64 1st3A1 ASN 167 HB2 0.03 -0.10 -0.08 -0.04 2.88 2.69 1st3A1 ASN 167 HB3 0.03 0.06 0.03 -0.04 2.79 2.87 1st3A1 ASN 167 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1st3A1 ASN 167 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.62 1st3A1 ALA 168 H 0.11 0.48 -0.36 -0.55 8.40 8.08 1st3A1 ALA 168 HA 0.07 0.17 0.90 -0.75 4.34 4.72 1st3A1 ALA 168 HB3 0.10 -0.01 -0.14 -0.04 1.41 1.32 1st3A1 MET 169 H 0.06 0.69 0.32 -0.55 8.47 8.98 1st3A1 MET 169 HA 0.04 0.12 0.61 -0.75 4.52 4.55 1st3A1 MET 169 HB2 0.05 0.02 0.04 -0.04 2.15 2.23 1st3A1 MET 169 HB3 0.06 -0.08 0.17 -0.04 2.03 2.14 1st3A1 MET 169 HG2 0.05 -0.03 -0.22 -0.04 2.63 2.38 1st3A1 MET 169 HG3 0.04 0.04 0.02 -0.04 2.56 2.62 1st3A1 MET 169 HE3 0.05 0.03 -0.08 -0.04 2.10 2.05 1st3A1 ALA 170 H 0.03 0.24 0.26 -0.55 8.40 8.38 1st3A1 ALA 170 HA 0.03 0.20 0.75 -0.75 4.34 4.56 1st3A1 ALA 170 HB3 0.00 0.06 0.04 -0.04 1.41 1.46 1st3A1 VAL 171 H 0.04 0.51 0.35 -0.55 8.24 8.60 1st3A1 VAL 171 HA 0.05 0.40 0.97 -0.75 4.13 4.79 1st3A1 VAL 171 HB 0.07 -0.12 -0.00 -0.04 2.12 2.03 1st3A1 VAL 171 HG13 0.07 0.03 -0.37 -0.04 0.97 0.65 1st3A1 VAL 171 HG23 0.06 0.04 -0.26 -0.04 0.95 0.74 1st3A1 GLY 172 H 0.06 0.72 0.43 -0.55 8.43 9.10 1st3A1 GLY 172 HA2 0.08 -0.00 0.78 -0.51 4.01 4.35 1st3A1 GLY 172 HA3 0.06 0.20 0.33 -0.51 4.01 4.10 1st3A1 ALA 173 H 0.05 0.20 0.22 -0.55 8.40 8.32 1st3A1 ALA 173 HA 0.07 0.47 1.06 -0.75 4.34 5.18 1st3A1 ALA 173 HB3 0.14 -0.05 -0.01 -0.04 1.41 1.45 1st3A1 THR 174 H 0.06 0.56 0.23 -0.55 8.28 8.58 1st3A1 THR 174 HA 0.06 0.23 0.92 -0.75 4.39 4.85 1st3A1 THR 174 HB 0.08 0.02 -0.09 -0.04 4.32 4.30 1st3A1 THR 174 HG23 0.08 0.01 -0.39 -0.04 1.22 0.87 1st3A1 ASP 175 H 0.07 0.57 0.17 -0.55 8.40 8.66 1st3A1 ASP 175 HA 0.24 0.19 1.05 -0.75 4.63 5.35 1st3A1 ASP 175 HB2 -0.02 -0.08 0.18 -0.04 2.71 2.75 1st3A1 ASP 175 HB3 0.02 0.02 -0.04 -0.04 2.70 2.66 1st3A1 GLN 176 H -0.25 0.16 0.16 -0.55 8.47 8.00 1st3A1 GLN 176 HA -0.75 0.13 0.10 -0.75 4.36 3.09 1st3A1 GLN 176 HB2 -0.38 -0.01 0.08 -0.04 2.15 1.80 1st3A1 GLN 176 HB3 -0.55 0.08 0.13 -0.04 2.02 1.64 1st3A1 GLN 176 HG2 -1.04 0.06 0.06 -0.04 2.40 1.44 1st3A1 GLN 176 HG3 -2.52 0.01 0.04 -0.04 2.39 -0.12 1st3A1 GLN 176 HE21 -0.14 -0.05 -0.05 -0.04 6.97 6.68 1st3A1 GLN 176 HE22 -0.61 0.07 0.01 -0.04 7.69 7.12 1st3A1 ASN 177 H -0.09 -0.07 -0.35 -0.55 8.53 7.47 1st3A1 ASN 177 HA -0.07 0.24 0.66 -0.75 4.76 4.84 1st3A1 ASN 177 HB2 -0.05 -0.11 -0.01 -0.04 2.88 2.68 1st3A1 ASN 177 HB3 -0.04 0.08 0.09 -0.04 2.79 2.88 1st3A1 ASN 177 HD21 -0.06 0.02 -0.03 -0.04 7.03 6.92 1st3A1 ASN 177 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.60 1st3A1 ASN 178 H 0.01 0.47 -0.30 -0.55 8.53 8.16 1st3A1 ASN 178 HA 0.01 0.02 0.21 -0.75 4.76 4.25 1st3A1 ASN 178 HB2 -0.05 0.23 0.18 -0.04 2.88 3.19 1st3A1 ASN 178 HB3 -0.11 -0.02 0.21 -0.04 2.79 2.83 1st3A1 ASN 178 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 1st3A1 ASN 178 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.63 1st3A1 ASN 179 H 0.00 -0.12 -0.20 -0.55 8.53 7.68 1st3A1 ASN 179 HA 0.09 0.27 0.76 -0.75 4.76 5.13 1st3A1 ASN 179 HB2 -0.00 -0.17 -0.06 -0.04 2.88 2.60 1st3A1 ASN 179 HB3 0.02 0.13 -0.04 -0.04 2.79 2.86 1st3A1 ASN 179 HD21 -0.01 0.05 -0.06 -0.04 7.03 6.96 1st3A1 ASN 179 HD22 -0.02 -0.09 -0.07 -0.04 7.74 7.52 1st3A1 ARG 180 H 0.21 0.16 0.05 -0.55 8.46 8.32 1st3A1 ARG 180 HA 0.10 0.16 0.48 -0.75 4.34 4.32 1st3A1 ARG 180 HB2 -0.28 -0.00 0.04 -0.04 1.90 1.61 1st3A1 ARG 180 HB3 -0.16 -0.07 0.03 -0.04 1.80 1.56 1st3A1 ARG 180 HG2 -0.15 0.19 -0.12 -0.04 1.67 1.55 1st3A1 ARG 180 HG3 -0.12 0.02 0.05 -0.04 1.67 1.58 1st3A1 ARG 180 HD2 -0.16 0.24 -0.07 -0.04 3.22 3.19 1st3A1 ARG 180 HD3 -0.52 -0.08 -0.03 -0.04 3.22 2.55 1st3A1 ALA 181 H -0.14 0.53 0.22 -0.55 8.40 8.47 1st3A1 ALA 181 HA -0.19 0.03 0.48 -0.75 4.34 3.91 1st3A1 ALA 181 HB3 -0.68 -0.03 -0.09 -0.04 1.41 0.56 1st3A1 SER 182 H -0.17 0.09 0.11 -0.55 8.46 7.94 1st3A1 SER 182 HA -0.10 0.19 0.15 -0.75 4.49 3.98 1st3A1 SER 182 HB2 0.01 0.07 0.03 -0.04 3.95 4.01 1st3A1 SER 182 HB3 -0.03 0.03 0.09 -0.04 3.93 3.98 1st3A1 PHE 183 H -0.36 -0.04 -0.28 -0.55 8.34 7.11 1st3A1 PHE 183 HA 0.04 0.18 0.37 -0.75 4.62 4.46 1st3A1 PHE 183 HB2 0.04 0.11 0.11 -0.04 3.15 3.36 1st3A1 PHE 183 HB3 0.03 0.02 0.04 -0.04 3.06 3.11 1st3A1 PHE 183 HD2 0.05 0.01 -0.19 -0.04 7.28 7.11 1st3A1 PHE 183 HE2 0.06 -0.05 -0.15 -0.04 7.38 7.21 1st3A1 PHE 183 HZ 0.08 0.20 -0.08 -0.04 7.32 7.48 1st3A1 SER 184 H -0.32 0.54 -0.44 -0.55 8.46 7.69 1st3A1 SER 184 HA 0.17 -0.04 0.36 -0.75 4.49 4.23 1st3A1 SER 184 HB2 -0.22 -0.17 0.17 -0.04 3.95 3.69 1st3A1 SER 184 HB3 -0.10 0.20 0.17 -0.04 3.93 4.15 1st3A1 GLN 185 H 0.11 0.42 0.27 -0.55 8.47 8.73 1st3A1 GLN 185 HA 0.06 0.19 0.26 -0.75 4.36 4.12 1st3A1 GLN 185 HB2 0.02 -0.09 -0.20 -0.04 2.15 1.84 1st3A1 GLN 185 HB3 -0.06 0.23 -0.05 -0.04 2.02 2.09 1st3A1 GLN 185 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.35 1st3A1 GLN 185 HG3 0.06 -0.18 -0.11 -0.04 2.39 2.12 1st3A1 GLN 185 HE21 -0.04 -0.12 -0.03 -0.04 6.97 6.75 1st3A1 GLN 185 HE22 -0.07 0.63 0.21 -0.04 7.69 8.42 1st3A1 TYR 186 H -0.32 0.49 0.17 -0.55 8.29 8.08 1st3A1 TYR 186 HA -0.05 0.11 0.60 -0.75 4.56 4.47 1st3A1 TYR 186 HB2 -0.10 0.21 0.25 -0.04 3.06 3.37 1st3A1 TYR 186 HB3 -0.11 0.11 -0.12 -0.04 2.98 2.82 1st3A1 TYR 186 HD2 -0.07 0.12 -0.20 -0.04 7.15 6.96 1st3A1 TYR 186 HE2 -0.05 0.06 -0.14 -0.04 6.85 6.68 1st3A1 GLY 187 H 0.12 0.60 0.22 -0.55 8.43 8.83 1st3A1 GLY 187 HA2 0.01 -0.06 0.34 -0.51 4.01 3.79 1st3A1 GLY 187 HA3 -0.14 0.30 0.86 -0.51 4.01 4.51 1st3A1 ALA 188 H -0.06 0.15 0.17 -0.55 8.40 8.11 1st3A1 ALA 188 HA -0.01 0.00 0.28 -0.75 4.34 3.86 1st3A1 ALA 188 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 1st3A1 GLY 189 H -0.01 0.11 0.17 -0.55 8.43 8.16 1st3A1 GLY 189 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 1st3A1 GLY 189 HA3 -0.04 0.18 0.55 -0.51 4.01 4.19 1st3A1 LEU 190 H -0.01 0.38 -0.19 -0.55 8.37 8.01 1st3A1 LEU 190 HA 0.01 0.01 0.39 -0.75 4.35 4.01 1st3A1 LEU 190 HB2 0.01 -0.01 -0.13 -0.04 1.64 1.47 1st3A1 LEU 190 HB3 0.03 0.03 -0.01 -0.04 1.64 1.65 1st3A1 LEU 190 HG 0.05 -0.01 -0.38 -0.04 1.64 1.25 1st3A1 LEU 190 HD13 0.03 -0.02 -0.23 -0.04 0.93 0.67 1st3A1 LEU 190 HD23 0.05 -0.04 -0.28 -0.04 0.89 0.57 1st3A1 ASP 191 H 0.03 0.42 0.34 -0.55 8.40 8.65 1st3A1 ASP 191 HA 0.03 0.14 0.85 -0.75 4.63 4.90 1st3A1 ASP 191 HB2 0.04 0.13 0.23 -0.04 2.71 3.07 1st3A1 ASP 191 HB3 0.03 -0.03 0.03 -0.04 2.70 2.69 1st3A1 ILE 192 H 0.05 0.37 0.31 -0.55 8.25 8.42 1st3A1 ILE 192 HA 0.05 0.16 0.72 -0.75 4.18 4.35 1st3A1 ILE 192 HB 0.04 0.03 -0.56 -0.04 1.89 1.35 1st3A1 ILE 192 HG12 0.03 -0.01 0.08 -0.04 1.49 1.55 1st3A1 ILE 192 HG13 0.03 0.12 -0.01 -0.04 1.21 1.31 1st3A1 ILE 192 HG23 0.05 -0.01 -0.25 -0.04 0.93 0.68 1st3A1 ILE 192 HD13 0.03 -0.02 -0.23 -0.04 0.88 0.61 1st3A1 VAL 193 H 0.05 0.78 0.31 -0.55 8.24 8.82 1st3A1 VAL 193 HA 0.06 0.13 0.90 -0.75 4.13 4.46 1st3A1 VAL 193 HB 0.08 -0.10 -0.25 -0.04 2.12 1.81 1st3A1 VAL 193 HG13 0.15 -0.02 -0.26 -0.04 0.97 0.79 1st3A1 VAL 193 HG23 0.08 0.02 -0.36 -0.04 0.95 0.65 1st3A1 ALA 194 H 0.03 0.53 0.30 -0.55 8.40 8.71 1st3A1 ALA 194 HA -0.08 0.15 0.63 -0.75 4.34 4.29 1st3A1 ALA 194 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.31 1st3A1 PRO 195 HA -0.04 0.08 0.52 -0.51 4.44 4.49 1st3A1 PRO 195 HB2 -0.96 0.01 0.06 -0.04 2.28 1.35 1st3A1 PRO 195 HB3 -1.33 -0.01 0.05 -0.04 2.02 0.70 1st3A1 PRO 195 HG2 -0.69 0.12 0.19 -0.04 2.03 1.61 1st3A1 PRO 195 HG3 -0.39 0.08 0.05 -0.04 2.03 1.72 1st3A1 PRO 195 HD2 -0.69 0.15 0.23 -0.04 3.68 3.33 1st3A1 PRO 195 HD3 -0.24 0.19 0.18 -0.04 3.65 3.75 1st3A1 GLY 196 H 0.17 0.44 0.36 -0.55 8.43 8.85 1st3A1 GLY 196 HA2 0.15 0.18 0.67 -0.51 4.01 4.50 1st3A1 GLY 196 HA3 0.22 -0.03 0.30 -0.51 4.01 3.99 1st3A1 VAL 197 H 0.41 0.26 0.16 -0.55 8.24 8.52 1st3A1 VAL 197 HA 0.30 0.07 0.98 -0.75 4.13 4.72 1st3A1 VAL 197 HB 0.30 -0.04 0.15 -0.04 2.12 2.49 1st3A1 VAL 197 HG13 0.16 0.01 -0.06 -0.04 0.97 1.04 1st3A1 VAL 197 HG23 0.27 -0.00 -0.19 -0.04 0.95 0.99 1st3A1 ASN 198 H 0.20 0.12 0.03 -0.55 8.53 8.34 1st3A1 ASN 198 HA 0.17 0.02 0.22 -0.75 4.76 4.42 1st3A1 ASN 198 HB2 0.14 -0.06 -0.11 -0.04 2.88 2.82 1st3A1 ASN 198 HB3 0.30 0.07 0.17 -0.04 2.79 3.29 1st3A1 ASN 198 HD21 0.07 0.03 -0.00 -0.04 7.03 7.09 1st3A1 ASN 198 HD22 0.06 0.00 0.03 -0.04 7.74 7.79 1st3A1 VAL 199 H 0.20 0.50 -0.06 -0.55 8.24 8.33 1st3A1 VAL 199 HA 0.10 0.07 0.71 -0.75 4.13 4.25 1st3A1 VAL 199 HB 0.21 0.02 0.06 -0.04 2.12 2.38 1st3A1 VAL 199 HG13 0.07 0.03 -0.13 -0.04 0.97 0.90 1st3A1 VAL 199 HG23 0.09 -0.01 -0.37 -0.04 0.95 0.61 1st3A1 GLN 200 H 0.11 0.13 0.17 -0.55 8.47 8.34 1st3A1 GLN 200 HA 0.15 0.22 0.71 -0.75 4.36 4.68 1st3A1 GLN 200 HB2 0.10 -0.02 0.03 -0.04 2.15 2.22 1st3A1 GLN 200 HB3 0.06 -0.07 0.16 -0.04 2.02 2.12 1st3A1 GLN 200 HG2 0.02 0.02 -0.35 -0.04 2.40 2.05 1st3A1 GLN 200 HG3 0.10 0.02 -0.16 -0.04 2.39 2.30 1st3A1 GLN 200 HE21 0.02 0.02 -0.11 -0.04 6.97 6.86 1st3A1 GLN 200 HE22 0.08 -0.01 -0.17 -0.04 7.69 7.54 1st3A1 SER 201 H 0.02 0.59 0.32 -0.55 8.46 8.84 1st3A1 SER 201 HA -0.10 0.13 0.49 -0.75 4.49 4.26 1st3A1 SER 201 HB2 -0.56 0.03 -0.32 -0.04 3.95 3.06 1st3A1 SER 201 HB3 -1.35 -0.02 -0.00 -0.04 3.93 2.52 1st3A1 THR 202 H -0.14 0.12 0.13 -0.55 8.28 7.84 1st3A1 THR 202 HA -0.20 0.21 0.57 -0.75 4.39 4.21 1st3A1 THR 202 HB -0.73 -0.01 -0.11 -0.04 4.32 3.44 1st3A1 THR 202 HG23 -0.29 0.02 -0.04 -0.04 1.22 0.86 1st3A1 TYR 203 H -0.03 0.59 0.17 -0.55 8.29 8.46 1st3A1 TYR 203 HA 0.02 0.06 0.63 -0.75 4.56 4.51 1st3A1 TYR 203 HB2 0.05 -0.04 -0.44 -0.04 3.06 2.59 1st3A1 TYR 203 HB3 -0.01 0.03 -0.34 -0.04 2.98 2.62 1st3A1 TYR 203 HD2 0.10 0.12 -0.10 -0.04 7.15 7.22 1st3A1 TYR 203 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.70 1st3A1 PRO 204 HA -0.03 -0.00 0.47 -0.51 4.44 4.37 1st3A1 PRO 204 HB2 -0.14 0.09 -0.04 -0.04 2.28 2.16 1st3A1 PRO 204 HB3 -0.10 0.05 0.09 -0.04 2.02 2.02 1st3A1 PRO 204 HG2 -0.33 0.02 -0.09 -0.04 2.03 1.59 1st3A1 PRO 204 HG3 -0.19 -0.09 0.05 -0.04 2.03 1.76 1st3A1 PRO 204 HD2 -1.48 0.17 0.15 -0.04 3.68 2.48 1st3A1 PRO 204 HD3 -0.57 0.10 0.18 -0.04 3.65 3.31 1st3A1 GLY 205 H -0.03 0.11 0.18 -0.55 8.43 8.14 1st3A1 GLY 205 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 1st3A1 GLY 205 HA3 0.00 0.14 0.49 -0.51 4.01 4.12 1st3A1 SER 206 H -0.12 0.01 0.05 -0.55 8.46 7.86 1st3A1 SER 206 HA -0.76 -0.01 0.37 -0.75 4.49 3.33 1st3A1 SER 206 HB2 -0.14 0.14 -0.02 -0.04 3.95 3.90 1st3A1 SER 206 HB3 -0.26 -0.00 0.21 -0.04 3.93 3.83 1st3A1 THR 207 H -0.07 0.33 -0.20 -0.55 8.28 7.79 1st3A1 THR 207 HA -0.23 0.15 0.66 -0.75 4.39 4.21 1st3A1 THR 207 HB -0.01 0.15 -0.27 -0.04 4.32 4.15 1st3A1 THR 207 HG23 0.09 0.04 -0.19 -0.04 1.22 1.12 1st3A1 TYR 208 H 0.06 0.32 0.16 -0.55 8.29 8.28 1st3A1 TYR 208 HA 0.11 0.26 0.81 -0.75 4.56 4.99 1st3A1 TYR 208 HB2 0.05 -0.03 -0.03 -0.04 3.06 3.01 1st3A1 TYR 208 HB3 0.03 0.03 -0.06 -0.04 2.98 2.94 1st3A1 TYR 208 HD2 0.03 -0.00 -0.23 -0.04 7.15 6.91 1st3A1 TYR 208 HE2 0.07 0.01 -0.07 -0.04 6.85 6.81 1st3A1 ALA 209 H 0.15 0.59 0.23 -0.55 8.40 8.84 1st3A1 ALA 209 HA -0.02 0.07 0.63 -0.75 4.34 4.26 1st3A1 ALA 209 HB3 -0.49 0.03 -0.12 -0.04 1.41 0.79 1st3A1 SER 210 H -0.01 0.18 0.13 -0.55 8.46 8.21 1st3A1 SER 210 HA 0.19 0.41 0.82 -0.75 4.49 5.15 1st3A1 SER 210 HB2 0.04 -0.00 0.06 -0.04 3.95 4.01 1st3A1 SER 210 HB3 0.09 -0.08 -0.18 -0.04 3.93 3.72 1st3A1 LEU 211 H 0.10 0.60 0.19 -0.55 8.37 8.71 1st3A1 LEU 211 HA -0.06 0.19 0.81 -0.75 4.35 4.53 1st3A1 LEU 211 HB2 -0.47 0.05 -0.08 -0.04 1.64 1.10 1st3A1 LEU 211 HB3 -0.17 -0.01 -0.03 -0.04 1.64 1.40 1st3A1 LEU 211 HG -0.42 -0.01 -0.54 -0.04 1.64 0.63 1st3A1 LEU 211 HD13 -0.34 -0.01 -0.14 -0.04 0.93 0.41 1st3A1 LEU 211 HD23 -0.09 0.07 0.02 -0.04 0.89 0.85 1st3A1 ASN 212 H -0.06 0.29 0.20 -0.55 8.53 8.43 1st3A1 ASN 212 HA 0.10 0.20 1.00 -0.75 4.76 5.31 1st3A1 ASN 212 HB2 -0.12 0.02 0.09 -0.04 2.88 2.83 1st3A1 ASN 212 HB3 0.06 0.05 0.14 -0.04 2.79 2.99 1st3A1 ASN 212 HD21 0.05 0.06 -0.04 -0.04 7.03 7.06 1st3A1 ASN 212 HD22 -0.00 0.05 0.02 -0.04 7.74 7.77 1st3A1 GLY 213 H 0.13 0.71 0.33 -0.55 8.43 9.05 1st3A1 GLY 213 HA2 -0.60 0.04 0.34 -0.51 4.01 3.28 1st3A1 GLY 213 HA3 -0.11 0.10 0.67 -0.51 4.01 4.16 1st3A1 THR 214 H 0.17 0.21 0.09 -0.55 8.28 8.20 1st3A1 THR 214 HA 0.21 0.16 0.55 -0.75 4.39 4.56 1st3A1 THR 214 HB 0.13 0.15 0.22 -0.04 4.32 4.78 1st3A1 THR 214 HG23 0.25 0.03 0.11 -0.04 1.22 1.56 1st3A1 SER 215 H 0.09 0.06 -0.25 -0.55 8.46 7.81 1st3A1 SER 215 HA 0.09 0.05 0.41 -0.75 4.49 4.29 1st3A1 SER 215 HB2 0.13 -0.03 -0.04 -0.04 3.95 3.96 1st3A1 SER 215 HB3 0.07 0.07 -0.01 -0.04 3.93 4.02 1st3A1 MET 216 H 0.09 0.21 -0.46 -0.55 8.47 7.76 1st3A1 MET 216 HA 0.07 0.13 0.60 -0.75 4.52 4.57 1st3A1 MET 216 HB2 0.13 0.09 0.03 -0.04 2.15 2.36 1st3A1 MET 216 HB3 0.17 0.05 -0.07 -0.04 2.03 2.13 1st3A1 MET 216 HG2 0.13 0.08 -0.24 -0.04 2.63 2.56 1st3A1 MET 216 HG3 0.16 0.05 -0.18 -0.04 2.56 2.56 1st3A1 MET 216 HE3 -0.19 0.03 -0.30 -0.04 2.10 1.60 1st3A1 ALA 217 H 0.14 0.04 -0.24 -0.55 8.40 7.79 1st3A1 ALA 217 HA 0.17 0.36 0.42 -0.75 4.34 4.53 1st3A1 ALA 217 HB3 0.10 -0.02 -0.06 -0.04 1.41 1.39 1st3A1 THR 218 H 0.10 0.39 -0.17 -0.55 8.28 8.05 1st3A1 THR 218 HA 0.08 0.03 0.08 -0.75 4.39 3.82 1st3A1 THR 218 HB 0.07 0.08 -0.02 -0.04 4.32 4.40 1st3A1 THR 218 HG23 0.06 -0.01 -0.35 -0.04 1.22 0.88 1st3A1 PRO 219 HA 0.01 -0.03 0.25 -0.51 4.44 4.16 1st3A1 PRO 219 HB2 -0.11 0.02 -0.13 -0.04 2.28 2.02 1st3A1 PRO 219 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.95 1st3A1 PRO 219 HG2 -0.08 0.24 -0.08 -0.04 2.03 2.07 1st3A1 PRO 219 HG3 -0.03 -0.02 0.07 -0.04 2.03 2.01 1st3A1 PRO 219 HD2 0.07 -0.08 -0.74 -0.04 3.68 2.89 1st3A1 PRO 219 HD3 0.03 0.10 -0.01 -0.04 3.65 3.73 1st3A1 HIS 220 H 0.11 0.43 -0.41 -0.55 8.41 8.00 1st3A1 HIS 220 HA -0.02 0.06 0.43 -0.75 4.63 4.34 1st3A1 HIS 220 HB2 -0.03 0.17 0.12 -0.04 3.26 3.49 1st3A1 HIS 220 HB3 -0.05 -0.04 0.07 -0.04 3.20 3.14 1st3A1 HIS 220 HD2 -0.12 0.03 -0.11 -0.04 6.97 6.72 1st3A1 HIS 220 HE1 -0.14 -0.11 -0.07 -0.04 7.75 7.39 1st3A1 VAL 221 H 0.10 0.42 -0.23 -0.55 8.24 7.97 1st3A1 VAL 221 HA 0.06 0.06 0.36 -0.75 4.13 3.85 1st3A1 VAL 221 HB 0.07 0.09 0.04 -0.04 2.12 2.28 1st3A1 VAL 221 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.80 1st3A1 VAL 221 HG23 0.06 0.00 -0.18 -0.04 0.95 0.79 1st3A1 ALA 222 H 0.05 0.44 -0.03 -0.55 8.40 8.32 1st3A1 ALA 222 HA 0.06 0.04 0.28 -0.75 4.34 3.97 1st3A1 ALA 222 HB3 0.04 0.00 -0.05 -0.04 1.41 1.36 1st3A1 GLY 223 H 0.02 0.59 -0.30 -0.55 8.43 8.19 1st3A1 GLY 223 HA2 0.03 0.04 0.53 -0.51 4.01 4.09 1st3A1 GLY 223 HA3 0.01 0.09 0.27 -0.51 4.01 3.87 1st3A1 ALA 224 H 0.05 0.51 -0.13 -0.55 8.40 8.28 1st3A1 ALA 224 HA 0.04 0.05 0.45 -0.75 4.34 4.12 1st3A1 ALA 224 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 1st3A1 ALA 225 H 0.06 0.59 -0.26 -0.55 8.40 8.24 1st3A1 ALA 225 HA 0.08 0.01 0.26 -0.75 4.34 3.93 1st3A1 ALA 225 HB3 0.07 0.04 0.01 -0.04 1.41 1.49 1st3A1 ALA 226 H 0.04 0.39 -0.25 -0.55 8.40 8.04 1st3A1 ALA 226 HA 0.01 0.00 0.31 -0.75 4.34 3.91 1st3A1 ALA 226 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 1st3A1 LEU 227 H 0.02 0.47 -0.28 -0.55 8.37 8.03 1st3A1 LEU 227 HA -0.00 -0.14 0.37 -0.75 4.35 3.83 1st3A1 LEU 227 HB2 0.02 0.15 0.13 -0.04 1.64 1.90 1st3A1 LEU 227 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1st3A1 LEU 227 HG 0.04 0.18 -0.08 -0.04 1.64 1.75 1st3A1 LEU 227 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 1st3A1 LEU 227 HD23 0.07 0.01 -0.24 -0.04 0.89 0.69 1st3A1 VAL 228 H 0.01 0.48 -0.16 -0.55 8.24 8.02 1st3A1 VAL 228 HA -0.10 0.09 0.27 -0.75 4.13 3.63 1st3A1 VAL 228 HB 0.07 0.05 0.10 -0.04 2.12 2.29 1st3A1 VAL 228 HG13 0.05 0.00 -0.05 -0.04 0.97 0.93 1st3A1 VAL 228 HG23 0.12 0.06 -0.09 -0.04 0.95 1.01 1st3A1 LYS 229 H -0.04 0.45 -0.25 -0.55 8.42 8.02 1st3A1 LYS 229 HA -0.14 0.09 0.21 -0.75 4.32 3.73 1st3A1 LYS 229 HB2 -0.03 -0.03 0.00 -0.04 1.87 1.77 1st3A1 LYS 229 HB3 -0.09 0.05 0.07 -0.04 1.79 1.78 1st3A1 LYS 229 HG2 -0.31 -0.08 -0.04 -0.04 1.46 0.98 1st3A1 LYS 229 HG3 -0.23 0.01 -0.27 -0.04 1.46 0.93 1st3A1 LYS 229 HD2 -0.09 0.03 -0.02 -0.04 1.69 1.57 1st3A1 LYS 229 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1st3A1 LYS 229 HE2 -0.31 -0.09 0.03 -0.04 2.99 2.58 1st3A1 LYS 229 HE3 -0.17 -0.03 0.06 -0.04 2.99 2.81 1st3A1 GLN 230 H -0.09 0.51 -0.12 -0.55 8.47 8.22 1st3A1 GLN 230 HA -0.10 0.06 0.44 -0.75 4.36 4.00 1st3A1 GLN 230 HB2 -0.06 -0.00 0.03 -0.04 2.15 2.08 1st3A1 GLN 230 HB3 -0.06 0.02 0.14 -0.04 2.02 2.08 1st3A1 GLN 230 HG2 -0.06 0.07 -0.16 -0.04 2.40 2.21 1st3A1 GLN 230 HG3 -0.05 0.14 0.05 -0.04 2.39 2.49 1st3A1 GLN 230 HE21 -0.02 0.09 0.15 -0.04 6.97 7.14 1st3A1 GLN 230 HE22 -0.03 0.05 0.03 -0.04 7.69 7.69 1st3A1 LYS 231 H -0.13 0.46 -0.19 -0.55 8.42 8.00 1st3A1 LYS 231 HA -0.13 -0.03 0.49 -0.75 4.32 3.90 1st3A1 LYS 231 HB2 -0.11 -0.03 0.12 -0.04 1.87 1.81 1st3A1 LYS 231 HB3 -0.23 0.15 0.16 -0.04 1.79 1.84 1st3A1 LYS 231 HG2 -0.13 0.03 0.04 -0.04 1.46 1.36 1st3A1 LYS 231 HG3 -0.26 -0.04 -0.13 -0.04 1.46 0.99 1st3A1 LYS 231 HD2 -0.11 -0.08 0.08 -0.04 1.69 1.54 1st3A1 LYS 231 HD3 -0.08 -0.02 0.07 -0.04 1.68 1.61 1st3A1 LYS 231 HE2 -0.04 -0.13 0.04 -0.04 2.99 2.82 1st3A1 LYS 231 HE3 -0.04 0.41 0.02 -0.04 2.99 3.33 1st3A1 ASN 232 H -0.37 0.46 -0.27 -0.55 8.53 7.80 1st3A1 ASN 232 HA -0.44 0.11 0.89 -0.75 4.76 4.57 1st3A1 ASN 232 HB2 -1.50 0.05 0.18 -0.04 2.88 1.56 1st3A1 ASN 232 HB3 -2.09 -0.18 0.11 -0.04 2.79 0.59 1st3A1 ASN 232 HD21 -0.71 0.05 -0.04 -0.04 7.03 6.29 1st3A1 ASN 232 HD22 -0.99 0.17 0.06 -0.04 7.74 6.94 1st3A1 PRO 233 HA -0.12 0.19 0.31 -0.51 4.44 4.31 1st3A1 PRO 233 HB2 -0.05 -0.07 0.04 -0.04 2.28 2.15 1st3A1 PRO 233 HB3 -0.09 0.09 0.12 -0.04 2.02 2.09 1st3A1 PRO 233 HG2 -0.06 -0.11 0.06 -0.04 2.03 1.87 1st3A1 PRO 233 HG3 -0.07 0.02 0.06 -0.04 2.03 2.00 1st3A1 PRO 233 HD2 -0.17 0.05 0.10 -0.04 3.68 3.63 1st3A1 PRO 233 HD3 -0.16 0.44 -0.31 -0.04 3.65 3.58 1st3A1 SER 234 H -0.04 0.05 -0.30 -0.55 8.46 7.61 1st3A1 SER 234 HA 0.06 0.18 0.72 -0.75 4.49 4.70 1st3A1 SER 234 HB2 0.10 -0.05 0.10 -0.04 3.95 4.06 1st3A1 SER 234 HB3 0.06 -0.02 0.06 -0.04 3.93 3.98 1st3A1 TRP 235 H 0.15 0.55 -0.15 -0.55 7.97 7.97 1st3A1 TRP 235 HA -0.02 -0.08 0.28 -0.75 4.62 4.05 1st3A1 TRP 235 HB2 -0.03 0.23 0.09 -0.04 3.23 3.47 1st3A1 TRP 235 HB3 -0.02 -0.08 -0.01 -0.04 3.23 3.08 1st3A1 TRP 235 HD1 -0.03 -0.12 -0.19 -0.04 7.22 6.84 1st3A1 TRP 235 HE1 -0.05 -0.03 -0.03 -0.04 10.20 10.04 1st3A1 TRP 235 HE3 -0.05 -0.06 -0.22 -0.04 7.59 7.23 1st3A1 TRP 235 HZ2 -0.15 -0.03 -0.03 -0.04 7.44 7.19 1st3A1 TRP 235 HZ3 -0.33 0.01 -0.05 -0.04 7.13 6.72 1st3A1 TRP 235 HH2 -0.80 0.04 -0.03 -0.04 7.19 6.36 1st3A1 SER 236 H 0.08 -0.01 0.20 -0.55 8.46 8.18 1st3A1 SER 236 HA 0.10 0.29 0.74 -0.75 4.49 4.86 1st3A1 SER 236 HB2 0.04 0.03 0.16 -0.04 3.95 4.14 1st3A1 SER 236 HB3 0.03 0.13 0.14 -0.04 3.93 4.20 1st3A1 ASN 237 H 0.07 0.29 0.15 -0.55 8.53 8.50 1st3A1 ASN 237 HA 0.09 0.11 0.37 -0.75 4.76 4.57 1st3A1 ASN 237 HB2 0.06 -0.04 -0.04 -0.04 2.88 2.82 1st3A1 ASN 237 HB3 0.07 0.34 -0.12 -0.04 2.79 3.04 1st3A1 ASN 237 HD21 0.02 0.11 0.10 -0.04 7.03 7.22 1st3A1 ASN 237 HD22 0.04 0.42 -0.25 -0.04 7.74 7.90 1st3A1 VAL 238 H 0.03 0.12 -0.12 -0.55 8.24 7.72 1st3A1 VAL 238 HA 0.02 0.08 0.38 -0.75 4.13 3.87 1st3A1 VAL 238 HB -0.01 -0.02 0.07 -0.04 2.12 2.11 1st3A1 VAL 238 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.84 1st3A1 VAL 238 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 1st3A1 GLN 239 H -0.02 0.10 -0.30 -0.55 8.47 7.71 1st3A1 GLN 239 HA -0.20 0.04 0.35 -0.75 4.36 3.79 1st3A1 GLN 239 HB2 -0.08 0.13 0.13 -0.04 2.15 2.29 1st3A1 GLN 239 HB3 -0.91 0.06 -0.00 -0.04 2.02 1.13 1st3A1 GLN 239 HG2 -0.35 0.03 0.03 -0.04 2.40 2.07 1st3A1 GLN 239 HG3 -0.16 -0.10 0.06 -0.04 2.39 2.16 1st3A1 GLN 239 HE21 -0.36 0.05 -0.02 -0.04 6.97 6.59 1st3A1 GLN 239 HE22 -0.65 0.01 0.00 -0.04 7.69 7.01 1st3A1 ILE 240 H 0.14 0.57 -0.16 -0.55 8.25 8.26 1st3A1 ILE 240 HA 0.43 0.08 0.37 -0.75 4.18 4.30 1st3A1 ILE 240 HB 0.15 0.07 0.09 -0.04 1.89 2.15 1st3A1 ILE 240 HG12 0.33 0.00 -0.12 -0.04 1.49 1.66 1st3A1 ILE 240 HG13 0.32 0.12 -0.14 -0.04 1.21 1.48 1st3A1 ILE 240 HG23 0.15 -0.01 -0.11 -0.04 0.93 0.91 1st3A1 ILE 240 HD13 0.11 0.02 -0.16 -0.04 0.88 0.81 1st3A1 ARG 241 H 0.09 0.63 -0.05 -0.55 8.46 8.57 1st3A1 ARG 241 HA 0.08 -0.01 0.37 -0.75 4.34 4.02 1st3A1 ARG 241 HB2 0.06 0.01 0.08 -0.04 1.90 2.01 1st3A1 ARG 241 HB3 0.05 0.06 0.17 -0.04 1.80 2.03 1st3A1 ARG 241 HG2 0.04 0.01 -0.22 -0.04 1.67 1.45 1st3A1 ARG 241 HG3 0.05 -0.07 -0.01 -0.04 1.67 1.60 1st3A1 ARG 241 HD2 0.05 -0.01 -0.08 -0.04 3.22 3.14 1st3A1 ARG 241 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 1st3A1 ASN 242 H 0.03 0.59 -0.17 -0.55 8.53 8.43 1st3A1 ASN 242 HA 0.03 0.00 0.29 -0.75 4.76 4.33 1st3A1 ASN 242 HB2 -0.03 0.11 0.14 -0.04 2.88 3.05 1st3A1 ASN 242 HB3 -0.01 -0.05 0.03 -0.04 2.79 2.72 1st3A1 ASN 242 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.88 1st3A1 ASN 242 HD22 -0.05 -0.02 -0.03 -0.04 7.74 7.61 1st3A1 HIS 243 H 0.16 0.48 -0.27 -0.55 8.41 8.23 1st3A1 HIS 243 HA 0.05 0.01 0.35 -0.75 4.63 4.28 1st3A1 HIS 243 HB2 0.15 0.09 0.14 -0.04 3.26 3.60 1st3A1 HIS 243 HB3 0.27 0.08 0.11 -0.04 3.20 3.61 1st3A1 HIS 243 HD2 0.10 -0.08 0.00 -0.04 6.97 6.95 1st3A1 HIS 243 HE1 0.12 0.24 0.02 -0.04 7.75 8.08 1st3A1 LEU 244 H 0.15 0.56 -0.12 -0.55 8.37 8.41 1st3A1 LEU 244 HA 0.02 0.02 0.30 -0.75 4.35 3.94 1st3A1 LEU 244 HB2 0.07 0.12 0.09 -0.04 1.64 1.88 1st3A1 LEU 244 HB3 0.05 -0.11 -0.05 -0.04 1.64 1.49 1st3A1 LEU 244 HG 0.15 0.21 -0.04 -0.04 1.64 1.91 1st3A1 LEU 244 HD13 0.08 -0.04 -0.13 -0.04 0.93 0.79 1st3A1 LEU 244 HD23 0.08 -0.01 -0.19 -0.04 0.89 0.73 1st3A1 LYS 245 H 0.04 0.44 -0.26 -0.55 8.42 8.08 1st3A1 LYS 245 HA 0.01 0.01 0.40 -0.75 4.32 3.99 1st3A1 LYS 245 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 1st3A1 LYS 245 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 1st3A1 LYS 245 HG2 0.03 0.06 0.03 -0.04 1.46 1.53 1st3A1 LYS 245 HG3 0.04 0.09 0.04 -0.04 1.46 1.59 1st3A1 LYS 245 HD2 0.03 -0.07 -0.03 -0.04 1.69 1.58 1st3A1 LYS 245 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 1st3A1 LYS 245 HE2 0.02 -0.00 0.07 -0.04 2.99 3.03 1st3A1 LYS 245 HE3 0.03 0.05 0.16 -0.04 2.99 3.18 1st3A1 ASN 246 H -0.02 0.52 -0.15 -0.55 8.53 8.34 1st3A1 ASN 246 HA -0.02 -0.02 0.35 -0.75 4.76 4.31 1st3A1 ASN 246 HB2 -0.05 0.10 0.15 -0.04 2.88 3.04 1st3A1 ASN 246 HB3 -0.02 -0.08 0.04 -0.04 2.79 2.68 1st3A1 ASN 246 HD21 0.01 -0.13 -0.06 -0.04 7.03 6.81 1st3A1 ASN 246 HD22 0.06 -0.02 -0.12 -0.04 7.74 7.62 1st3A1 THR 247 H -0.12 0.39 -0.36 -0.55 8.28 7.64 1st3A1 THR 247 HA -0.07 0.15 0.88 -0.75 4.39 4.60 1st3A1 THR 247 HB -0.10 -0.17 -0.06 -0.04 4.32 3.95 1st3A1 THR 247 HG23 -0.35 0.02 -0.14 -0.04 1.22 0.72 1st3A1 ALA 248 H -0.03 0.31 -0.35 -0.55 8.40 7.78 1st3A1 ALA 248 HA -0.02 -0.03 0.27 -0.75 4.34 3.81 1st3A1 ALA 248 HB3 -0.00 0.01 -0.36 -0.04 1.41 1.01 1st3A1 THR 249 H -0.03 0.55 0.19 -0.55 8.28 8.44 1st3A1 THR 249 HA -0.03 0.07 0.74 -0.75 4.39 4.42 1st3A1 THR 249 HB -0.04 -0.06 0.18 -0.04 4.32 4.36 1st3A1 THR 249 HG23 -0.04 0.00 -0.10 -0.04 1.22 1.04 1st3A1 SER 250 H -0.03 0.12 0.16 -0.55 8.46 8.17 1st3A1 SER 250 HA -0.03 0.18 0.38 -0.75 4.49 4.26 1st3A1 SER 250 HB2 -0.01 0.12 0.12 -0.04 3.95 4.14 1st3A1 SER 250 HB3 -0.02 -0.05 0.13 -0.04 3.93 3.95 1st3A1 LEU 251 H -0.10 0.17 0.09 -0.55 8.37 7.99 1st3A1 LEU 251 HA -0.19 0.25 0.92 -0.75 4.35 4.59 1st3A1 LEU 251 HB2 -0.92 -0.05 -0.06 -0.04 1.64 0.58 1st3A1 LEU 251 HB3 -0.81 0.06 0.13 -0.04 1.64 0.97 1st3A1 LEU 251 HG -0.21 0.07 -0.10 -0.04 1.64 1.36 1st3A1 LEU 251 HD13 -0.32 0.01 -0.14 -0.04 0.93 0.44 1st3A1 LEU 251 HD23 -0.16 0.06 -0.06 -0.04 0.89 0.70 1st3A1 GLY 252 H -0.01 0.21 -0.03 -0.55 8.43 8.06 1st3A1 GLY 252 HA2 0.05 0.03 0.27 -0.51 4.01 3.84 1st3A1 GLY 252 HA3 0.15 0.16 0.83 -0.51 4.01 4.65 1st3A1 SER 253 H 0.16 0.15 0.07 -0.55 8.46 8.30 1st3A1 SER 253 HA 0.05 0.05 0.39 -0.75 4.49 4.22 1st3A1 SER 253 HB2 -0.01 0.12 0.15 -0.04 3.95 4.17 1st3A1 SER 253 HB3 -0.12 -0.08 0.10 -0.04 3.93 3.80 1st3A1 THR 254 H 0.04 0.17 0.21 -0.55 8.28 8.15 1st3A1 THR 254 HA 0.07 0.45 0.51 -0.75 4.39 4.65 1st3A1 THR 254 HB 0.03 -0.08 0.06 -0.04 4.32 4.29 1st3A1 THR 254 HG23 0.03 0.03 -0.05 -0.04 1.22 1.18 1st3A1 ASN 255 H 0.01 0.03 -0.15 -0.55 8.53 7.87 1st3A1 ASN 255 HA 0.04 0.12 0.29 -0.75 4.76 4.44 1st3A1 ASN 255 HB2 0.03 0.00 0.08 -0.04 2.88 2.95 1st3A1 ASN 255 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.75 1st3A1 ASN 255 HD21 0.29 0.03 -0.06 -0.04 7.03 7.25 1st3A1 ASN 255 HD22 0.05 -0.02 -0.09 -0.04 7.74 7.64 1st3A1 LEU 256 H -0.14 0.05 -0.41 -0.55 8.37 7.32 1st3A1 LEU 256 HA -0.27 0.13 0.41 -0.75 4.35 3.87 1st3A1 LEU 256 HB2 -0.89 0.06 -0.05 -0.04 1.64 0.72 1st3A1 LEU 256 HB3 -0.97 0.02 -0.07 -0.04 1.64 0.57 1st3A1 LEU 256 HG -0.31 -0.12 -0.04 -0.04 1.64 1.14 1st3A1 LEU 256 HD13 -0.33 -0.01 -0.01 -0.04 0.93 0.54 1st3A1 LEU 256 HD23 -0.82 0.02 -0.10 -0.04 0.89 -0.04 1st3A1 TYR 257 H -0.06 0.34 -0.21 -0.55 8.29 7.81 1st3A1 TYR 257 HA -0.00 0.17 0.74 -0.75 4.56 4.71 1st3A1 TYR 257 HB2 -0.01 0.19 -0.31 -0.04 3.06 2.89 1st3A1 TYR 257 HB3 -0.01 -0.10 -0.15 -0.04 2.98 2.68 1st3A1 TYR 257 HD2 -0.03 -0.01 -0.41 -0.04 7.15 6.66 1st3A1 TYR 257 HE2 -0.05 -0.07 -0.18 -0.04 6.85 6.51 1st3A1 GLY 258 H 0.06 0.39 -0.08 -0.55 8.43 8.25 1st3A1 GLY 258 HA2 0.05 0.09 0.31 -0.51 4.01 3.94 1st3A1 GLY 258 HA3 0.05 0.03 0.12 -0.51 4.01 3.70 1st3A1 SER 259 H 0.04 0.60 0.17 -0.55 8.46 8.72 1st3A1 SER 259 HA 0.03 -0.02 0.40 -0.75 4.49 4.14 1st3A1 SER 259 HB2 0.02 0.11 0.25 -0.04 3.95 4.29 1st3A1 SER 259 HB3 0.01 0.17 0.14 -0.04 3.93 4.22 1st3A1 GLY 260 H 0.06 0.35 -0.32 -0.55 8.43 7.98 1st3A1 GLY 260 HA2 0.01 -0.13 0.10 -0.51 4.01 3.48 1st3A1 GLY 260 HA3 -0.02 0.35 0.65 -0.51 4.01 4.49 1st3A1 LEU 261 H -0.05 0.61 0.18 -0.55 8.37 8.55 1st3A1 LEU 261 HA -0.01 0.12 0.58 -0.75 4.35 4.29 1st3A1 LEU 261 HB2 -0.06 -0.08 0.02 -0.04 1.64 1.47 1st3A1 LEU 261 HB3 -0.05 0.01 0.14 -0.04 1.64 1.70 1st3A1 LEU 261 HG -0.03 0.30 -0.15 -0.04 1.64 1.72 1st3A1 LEU 261 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1st3A1 LEU 261 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 1st3A1 VAL 262 H -0.01 0.49 0.35 -0.55 8.24 8.53 1st3A1 VAL 262 HA 0.00 0.10 0.29 -0.75 4.13 3.77 1st3A1 VAL 262 HB 0.02 0.01 0.07 -0.04 2.12 2.18 1st3A1 VAL 262 HG13 0.00 -0.01 0.01 -0.04 0.97 0.92 1st3A1 VAL 262 HG23 0.03 0.00 -0.08 -0.04 0.95 0.86 1st3A1 ASN 263 H -0.01 0.23 0.06 -0.55 8.53 8.27 1st3A1 ASN 263 HA -0.01 0.16 0.80 -0.75 4.76 4.95 1st3A1 ASN 263 HB2 -0.02 0.12 -0.07 -0.04 2.88 2.87 1st3A1 ASN 263 HB3 -0.02 0.22 0.17 -0.04 2.79 3.12 1st3A1 ASN 263 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.95 1st3A1 ASN 263 HD22 -0.02 0.10 0.03 -0.04 7.74 7.81 1st3A1 ALA 264 H -0.01 0.70 0.17 -0.55 8.40 8.71 1st3A1 ALA 264 HA 0.01 0.05 0.26 -0.75 4.34 3.91 1st3A1 ALA 264 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 1st3A1 GLU 265 H -0.02 0.12 -0.15 -0.55 8.60 8.00 1st3A1 GLU 265 HA -0.01 0.10 0.40 -0.75 4.29 4.03 1st3A1 GLU 265 HB2 -0.02 0.03 0.13 -0.04 2.09 2.18 1st3A1 GLU 265 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.98 1st3A1 GLU 265 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.27 1st3A1 GLU 265 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1st3A1 ALA 266 H -0.01 0.10 -0.16 -0.55 8.40 7.79 1st3A1 ALA 266 HA 0.01 0.02 0.28 -0.75 4.34 3.89 1st3A1 ALA 266 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1st3A1 ALA 267 H 0.00 0.38 -0.33 -0.55 8.40 7.91 1st3A1 ALA 267 HA -0.01 0.08 0.37 -0.75 4.34 4.02 1st3A1 ALA 267 HB3 0.06 -0.02 -0.02 -0.04 1.41 1.39 1st3A1 THR 268 H 0.04 0.35 -0.42 -0.55 8.28 7.69 1st3A1 THR 268 HA 0.02 0.19 0.84 -0.75 4.39 4.68 1st3A1 THR 268 HB -0.01 -0.04 0.14 -0.04 4.32 4.36 1st3A1 THR 268 HG23 0.00 -0.02 -0.17 -0.04 1.22 1.00 1st3A1 ARG 269 H 0.06 0.21 -0.37 -0.55 8.46 7.81 1st3A1 ARG 269 HA 0.02 0.06 0.38 -0.75 4.34 4.05 1st3A1 ARG 269 HB2 0.03 0.10 0.10 -0.04 1.90 2.09 1st3A1 ARG 269 HB3 0.06 0.12 0.09 -0.04 1.80 2.02 1st3A1 ARG 269 HG2 0.03 -0.04 0.03 -0.04 1.67 1.66 1st3A1 ARG 269 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1st3A1 ARG 269 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1st3A1 ARG 269 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22