============================================================================= 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. PHE 3 1.000 18.600 9.831 30.685 -99.200 -91.000 HIS 5 0.900 24.417 17.445 25.824 -99.200 -91.000 TYR 15 0.840 19.023 18.997 21.747 -99.200 -91.000 HIS 16 0.900 18.178 20.705 29.338 -99.200 -91.000 TYR 25 0.840 16.421 6.404 26.794 -99.200 -91.000 TYR 37 0.840 7.833 -2.741 16.140 -99.200 -91.000 PHE 38 1.000 13.230 0.845 19.579 -99.200 -91.000 TYR 59 0.840 30.541 -0.768 28.493 -99.200 -91.000 TYR 60 0.840 26.191 4.334 19.319 -99.200 -91.000 HIS 64 0.900 29.930 10.897 18.786 -99.200 -91.000 TRP 68 1.040 25.472 10.265 12.904 -99.200 -91.000 TRP6 68 1.020 25.746 12.251 14.163 -99.200 -91.000 TYR 75 0.840 13.253 5.866 8.848 -99.200 -91.000 HIS 76 0.900 20.098 9.040 11.708 -99.200 -91.000 TYR 83 0.840 22.451 8.662 8.561 -99.200 -91.000 PHE 92 1.000 15.693 1.587 5.412 -99.200 -91.000 PHE 111 1.000 15.650 -11.652 18.952 -99.200 -91.000 PHE 119 1.000 10.811 -5.643 12.230 -99.200 -91.000 PHE 120 1.000 15.731 0.578 11.363 -99.200 -91.000 PHE 138 1.000 21.925 -3.406 25.384 -99.200 -91.000 HIS 143 0.900 23.033 17.440 16.142 -99.200 -91.000 HIS 152 0.900 4.702 4.959 22.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyoA1 SER 6 HA -0.17 -0.09 0.19 -0.75 4.49 3.68 2yyoA1 SER 6 HB2 -0.23 0.10 -0.19 -0.04 3.95 3.59 2yyoA1 SER 6 HB3 -0.24 0.37 -0.10 -0.04 3.93 3.92 2yyoA1 GLY 7 H -0.16 0.35 0.15 -0.55 8.43 8.22 2yyoA1 GLY 7 HA2 -0.21 -0.04 0.37 -0.51 4.01 3.62 2yyoA1 GLY 7 HA3 -0.15 0.10 0.58 -0.51 4.01 4.02 2yyoA1 PHE 8 H -0.45 0.26 0.24 -0.55 8.34 7.83 2yyoA1 PHE 8 HA -0.04 0.35 0.72 -0.75 4.62 4.90 2yyoA1 PHE 8 HB2 0.10 0.01 0.05 -0.04 3.15 3.26 2yyoA1 PHE 8 HB3 0.06 -0.03 0.18 -0.04 3.06 3.23 2yyoA1 PHE 8 HD2 -0.05 0.05 -0.24 -0.04 7.28 6.99 2yyoA1 PHE 8 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 2yyoA1 PHE 8 HZ 0.02 -0.02 0.02 -0.04 7.32 7.29 2yyoA1 LYS 9 H 0.12 0.55 0.38 -0.55 8.42 8.92 2yyoA1 LYS 9 HA -0.13 0.11 0.92 -0.75 4.32 4.46 2yyoA1 LYS 9 HB2 -0.04 0.27 0.17 -0.04 1.87 2.23 2yyoA1 LYS 9 HB3 -0.33 -0.03 0.04 -0.04 1.79 1.44 2yyoA1 LYS 9 HG2 -0.18 0.00 0.04 -0.04 1.46 1.29 2yyoA1 LYS 9 HG3 -0.10 -0.03 -0.27 -0.04 1.46 1.01 2yyoA1 LYS 9 HD2 -0.08 -0.02 -0.07 -0.04 1.69 1.48 2yyoA1 LYS 9 HD3 -0.05 -0.01 -0.19 -0.04 1.68 1.39 2yyoA1 LYS 9 HE2 -0.15 0.05 -0.04 -0.04 2.99 2.80 2yyoA1 LYS 9 HE3 -0.17 -0.02 -0.00 -0.04 2.99 2.76 2yyoA1 HIS 10 H -0.22 0.16 0.14 -0.55 8.41 7.94 2yyoA1 HIS 10 HA 0.01 0.18 0.28 -0.75 4.63 4.35 2yyoA1 HIS 10 HB2 0.03 0.22 -0.21 -0.04 3.26 3.26 2yyoA1 HIS 10 HB3 -0.18 -0.14 -0.11 -0.04 3.20 2.73 2yyoA1 HIS 10 HD2 -0.01 0.17 0.15 -0.04 6.97 7.23 2yyoA1 HIS 10 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 2yyoA1 ILE 11 H 0.17 0.16 -0.42 -0.55 8.25 7.61 2yyoA1 ILE 11 HA 0.08 0.22 0.72 -0.75 4.18 4.46 2yyoA1 ILE 11 HB 0.21 -0.02 -0.23 -0.04 1.89 1.82 2yyoA1 ILE 11 HG12 0.14 -0.01 -0.29 -0.04 1.49 1.28 2yyoA1 ILE 11 HG13 0.17 0.06 -0.61 -0.04 1.21 0.79 2yyoA1 ILE 11 HG23 -0.08 -0.02 -0.43 -0.04 0.93 0.36 2yyoA1 ILE 11 HD13 0.12 0.02 -0.53 -0.04 0.88 0.45 2yyoA1 LEU 12 H 0.03 0.77 0.17 -0.55 8.37 8.79 2yyoA1 LEU 12 HA 0.02 0.11 0.73 -0.75 4.35 4.45 2yyoA1 LEU 12 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 2yyoA1 LEU 12 HB3 -0.04 0.00 -0.05 -0.04 1.64 1.51 2yyoA1 LEU 12 HG -0.06 0.04 -0.12 -0.04 1.64 1.45 2yyoA1 LEU 12 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2yyoA1 LEU 12 HD23 -0.36 0.01 -0.09 -0.04 0.89 0.41 2yyoA1 VAL 13 H -0.00 0.19 0.12 -0.55 8.24 8.00 2yyoA1 VAL 13 HA -0.19 0.36 1.06 -0.75 4.13 4.61 2yyoA1 VAL 13 HB -0.21 -0.04 0.12 -0.04 2.12 1.96 2yyoA1 VAL 13 HG13 -0.19 -0.02 -0.19 -0.04 0.97 0.52 2yyoA1 VAL 13 HG23 -0.90 0.02 -0.26 -0.04 0.95 -0.23 2yyoA1 ASP 14 H -0.10 0.72 0.07 -0.55 8.40 8.55 2yyoA1 ASP 14 HA -0.03 0.13 0.84 -0.75 4.63 4.81 2yyoA1 ASP 14 HB2 -0.03 0.00 -0.08 -0.04 2.71 2.56 2yyoA1 ASP 14 HB3 -0.04 -0.02 0.18 -0.04 2.70 2.78 2yyoA1 GLY 15 H -0.04 0.21 -0.02 -0.55 8.43 8.04 2yyoA1 GLY 15 HA2 -0.03 0.06 0.33 -0.51 4.01 3.86 2yyoA1 GLY 15 HA3 -0.04 0.03 0.56 -0.51 4.01 4.05 2yyoA1 ASP 16 H -0.06 0.14 0.25 -0.55 8.40 8.19 2yyoA1 ASP 16 HA -0.13 0.18 0.70 -0.75 4.63 4.63 2yyoA1 ASP 16 HB2 -0.07 -0.02 0.14 -0.04 2.71 2.73 2yyoA1 ASP 16 HB3 -0.15 0.07 0.27 -0.04 2.70 2.85 2yyoA1 THR 17 H -0.09 0.36 -0.20 -0.55 8.28 7.79 2yyoA1 THR 17 HA -0.12 0.25 0.97 -0.75 4.39 4.74 2yyoA1 THR 17 HB -0.06 0.06 0.17 -0.04 4.32 4.45 2yyoA1 THR 17 HG23 -0.05 0.00 -0.14 -0.04 1.22 1.00 2yyoA1 LEU 18 H -0.14 0.65 0.34 -0.55 8.37 8.67 2yyoA1 LEU 18 HA -0.18 0.35 0.92 -0.75 4.35 4.70 2yyoA1 LEU 18 HB2 -0.20 -0.07 0.03 -0.04 1.64 1.35 2yyoA1 LEU 18 HB3 -0.17 0.01 -0.19 -0.04 1.64 1.25 2yyoA1 LEU 18 HG -0.55 0.04 -0.21 -0.04 1.64 0.88 2yyoA1 LEU 18 HD13 -0.47 0.04 -0.48 -0.04 0.93 -0.02 2yyoA1 LEU 18 HD23 -0.67 -0.01 -0.17 -0.04 0.89 0.00 2yyoA1 SER 19 H -0.04 0.61 0.24 -0.55 8.46 8.72 2yyoA1 SER 19 HA 0.03 0.24 1.14 -0.75 4.49 5.14 2yyoA1 SER 19 HB2 0.03 -0.07 0.05 -0.04 3.95 3.93 2yyoA1 SER 19 HB3 0.05 0.06 0.05 -0.04 3.93 4.05 2yyoA1 TYR 20 H 0.17 0.60 0.22 -0.55 8.29 8.73 2yyoA1 TYR 20 HA 0.07 0.16 0.46 -0.75 4.56 4.49 2yyoA1 TYR 20 HB2 0.02 0.03 0.09 -0.04 3.06 3.16 2yyoA1 TYR 20 HB3 0.02 -0.14 0.15 -0.04 2.98 2.97 2yyoA1 TYR 20 HD2 0.03 -0.06 -0.18 -0.04 7.15 6.90 2yyoA1 TYR 20 HE2 0.01 0.06 -0.15 -0.04 6.85 6.73 2yyoA1 HIS 21 H -0.53 0.69 0.06 -0.55 8.41 8.09 2yyoA1 HIS 21 HA -0.21 0.06 0.57 -0.75 4.63 4.30 2yyoA1 HIS 21 HB2 -0.06 0.09 -0.32 -0.04 3.26 2.94 2yyoA1 HIS 21 HB3 -0.06 -0.08 -0.20 -0.04 3.20 2.81 2yyoA1 HIS 21 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.90 2yyoA1 HIS 21 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 2yyoA1 GLY 22 H -1.01 0.17 0.02 -0.55 8.43 7.06 2yyoA1 GLY 22 HA2 -0.24 0.18 0.83 -0.51 4.01 4.27 2yyoA1 GLY 22 HA3 -0.54 0.11 0.22 -0.51 4.01 3.28 2yyoA1 ASN 23 H -0.18 0.24 0.13 -0.55 8.53 8.18 2yyoA1 ASN 23 HA -0.02 0.14 1.01 -0.75 4.76 5.14 2yyoA1 ASN 23 HB2 -0.04 0.02 0.08 -0.04 2.88 2.90 2yyoA1 ASN 23 HB3 -0.02 0.03 -0.01 -0.04 2.79 2.74 2yyoA1 ASN 23 HD21 -0.07 0.02 -0.10 -0.04 7.03 6.84 2yyoA1 ASN 23 HD22 -0.03 0.01 -0.07 -0.04 7.74 7.61 2yyoA1 SER 24 H 0.01 0.11 0.13 -0.55 8.46 8.17 2yyoA1 SER 24 HA 0.01 -0.04 0.43 -0.75 4.49 4.14 2yyoA1 SER 24 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2yyoA1 SER 24 HB3 0.00 0.05 -0.04 -0.04 3.93 3.90 2yyoA1 GLY 25 H 0.01 0.07 0.04 -0.55 8.43 8.01 2yyoA1 GLY 25 HA2 0.05 0.03 0.29 -0.51 4.01 3.88 2yyoA1 GLY 25 HA3 0.07 0.06 0.35 -0.51 4.01 3.98 2yyoA1 GLU 26 H 0.09 0.04 -0.56 -0.55 8.60 7.63 2yyoA1 GLU 26 HA 0.02 0.11 0.64 -0.75 4.29 4.31 2yyoA1 GLU 26 HB2 -0.26 -0.21 0.00 -0.04 2.09 1.58 2yyoA1 GLU 26 HB3 -0.76 0.06 -0.07 -0.04 1.99 1.18 2yyoA1 GLU 26 HG2 -0.10 -0.00 0.03 -0.04 2.34 2.23 2yyoA1 GLU 26 HG3 -0.07 0.30 0.02 -0.04 2.34 2.55 2yyoA1 VAL 27 H 0.01 0.17 0.16 -0.55 8.24 8.03 2yyoA1 VAL 27 HA -0.10 0.10 0.64 -0.75 4.13 4.02 2yyoA1 VAL 27 HB -0.12 0.12 -0.10 -0.04 2.12 1.98 2yyoA1 VAL 27 HG13 -0.29 -0.04 -0.47 -0.04 0.97 0.14 2yyoA1 VAL 27 HG23 -0.45 0.00 -0.04 -0.04 0.95 0.42 2yyoA1 GLY 28 H 0.16 0.16 0.16 -0.55 8.43 8.37 2yyoA1 GLY 28 HA2 0.21 0.30 0.83 -0.51 4.01 4.85 2yyoA1 GLY 28 HA3 0.26 0.00 0.23 -0.51 4.01 3.99 2yyoA1 CYS 29 H 0.12 0.37 0.29 -0.55 8.50 8.73 2yyoA1 CYS 29 HA 0.07 0.23 0.97 -0.75 4.58 5.10 2yyoA1 CYS 29 HB2 0.04 -0.04 -0.46 -0.04 2.97 2.47 2yyoA1 CYS 29 HB3 0.08 0.01 -0.05 -0.04 2.97 2.98 2yyoA1 TYR 30 H 0.16 0.61 0.32 -0.55 8.29 8.82 2yyoA1 TYR 30 HA 0.13 0.23 1.03 -0.75 4.56 5.20 2yyoA1 TYR 30 HB2 -0.05 -0.03 -0.14 -0.04 3.06 2.80 2yyoA1 TYR 30 HB3 -0.04 -0.04 0.09 -0.04 2.98 2.95 2yyoA1 TYR 30 HD2 -0.34 -0.06 -0.24 -0.04 7.15 6.46 2yyoA1 TYR 30 HE2 -0.25 -0.04 -0.18 -0.04 6.85 6.35 2yyoA1 VAL 31 H -0.41 0.66 0.27 -0.55 8.24 8.22 2yyoA1 VAL 31 HA -0.13 0.20 1.04 -0.75 4.13 4.49 2yyoA1 VAL 31 HB -0.19 -0.03 0.04 -0.04 2.12 1.90 2yyoA1 VAL 31 HG13 -0.16 0.07 -0.14 -0.04 0.97 0.69 2yyoA1 VAL 31 HG23 0.00 -0.02 -0.29 -0.04 0.95 0.60 2yyoA1 ALA 32 H -0.10 0.67 0.16 -0.55 8.40 8.59 2yyoA1 ALA 32 HA -0.16 -0.02 0.44 -0.75 4.34 3.84 2yyoA1 ALA 32 HB3 -0.00 -0.03 0.09 -0.04 1.41 1.43 2yyoA1 SER 33 H -0.01 0.00 0.17 -0.55 8.46 8.09 2yyoA1 SER 33 HA -0.06 0.19 0.49 -0.75 4.49 4.35 2yyoA1 SER 33 HB2 0.02 -0.09 0.12 -0.04 3.95 3.95 2yyoA1 SER 33 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 2yyoA1 ARG 34 H 0.07 0.00 0.01 -0.55 8.46 7.98 2yyoA1 ARG 34 HA 0.20 0.26 0.97 -0.75 4.34 5.02 2yyoA1 ARG 34 HB2 0.01 -0.08 0.06 -0.04 1.90 1.86 2yyoA1 ARG 34 HB3 0.00 0.13 0.05 -0.04 1.80 1.94 2yyoA1 ARG 34 HG2 0.05 -0.04 -0.31 -0.04 1.67 1.33 2yyoA1 ARG 34 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.56 2yyoA1 ARG 34 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 2yyoA1 ARG 34 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 2yyoA1 PRO 35 HA -0.60 0.15 0.48 -0.51 4.44 3.96 2yyoA1 PRO 35 HB2 -0.47 -0.07 -0.17 -0.04 2.28 1.53 2yyoA1 PRO 35 HB3 -1.64 -0.02 -0.24 -0.04 2.02 0.07 2yyoA1 PRO 35 HG2 -0.17 -0.01 -0.05 -0.04 2.03 1.77 2yyoA1 PRO 35 HG3 -0.21 0.12 0.06 -0.04 2.03 1.96 2yyoA1 PRO 35 HD2 -0.03 -0.00 0.20 -0.04 3.68 3.81 2yyoA1 PRO 35 HD3 0.09 0.17 0.17 -0.04 3.65 4.04 2yyoA1 LEU 36 H -0.15 0.37 0.26 -0.55 8.37 8.30 2yyoA1 LEU 36 HA -0.01 0.16 0.59 -0.75 4.35 4.34 2yyoA1 LEU 36 HB2 0.12 -0.13 0.08 -0.04 1.64 1.67 2yyoA1 LEU 36 HB3 0.18 0.05 0.17 -0.04 1.64 2.00 2yyoA1 LEU 36 HG -0.02 0.04 0.01 -0.04 1.64 1.63 2yyoA1 LEU 36 HD13 0.10 0.01 -0.17 -0.04 0.93 0.83 2yyoA1 LEU 36 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 2yyoA1 THR 37 H -0.06 0.67 0.13 -0.55 8.28 8.47 2yyoA1 THR 37 HA -0.31 0.21 0.86 -0.75 4.39 4.39 2yyoA1 THR 37 HB -0.24 -0.13 0.17 -0.04 4.32 4.08 2yyoA1 THR 37 HG23 -0.09 0.08 -0.14 -0.04 1.22 1.03 2yyoA1 LYS 38 H -0.71 0.16 0.13 -0.55 8.42 7.45 2yyoA1 LYS 38 HA -1.25 0.11 0.39 -0.75 4.32 2.82 2yyoA1 LYS 38 HB2 -0.43 0.06 0.17 -0.04 1.87 1.62 2yyoA1 LYS 38 HB3 -0.26 -0.07 0.12 -0.04 1.79 1.55 2yyoA1 LYS 38 HG2 -0.08 -0.01 -0.08 -0.04 1.46 1.24 2yyoA1 LYS 38 HG3 0.00 0.06 0.10 -0.04 1.46 1.59 2yyoA1 LYS 38 HD2 -0.01 0.06 0.01 -0.04 1.69 1.70 2yyoA1 LYS 38 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.54 2yyoA1 LYS 38 HE2 0.06 0.03 -0.08 -0.04 2.99 2.96 2yyoA1 LYS 38 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2yyoA1 ASP 39 H -0.22 -0.00 -0.14 -0.55 8.40 7.49 2yyoA1 ASP 39 HA -0.06 0.12 0.52 -0.75 4.63 4.46 2yyoA1 ASP 39 HB2 -0.08 -0.07 0.13 -0.04 2.71 2.65 2yyoA1 ASP 39 HB3 -0.04 0.05 0.00 -0.04 2.70 2.67 2yyoA1 SER 40 H -0.08 0.02 -0.09 -0.55 8.46 7.76 2yyoA1 SER 40 HA 0.04 0.18 0.73 -0.75 4.49 4.69 2yyoA1 SER 40 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 2yyoA1 SER 40 HB3 -0.02 -0.04 0.27 -0.04 3.93 4.09 2yyoA1 ASN 41 H 0.10 0.35 -0.06 -0.55 8.53 8.37 2yyoA1 ASN 41 HA 0.19 0.06 0.84 -0.75 4.76 5.10 2yyoA1 ASN 41 HB2 0.46 -0.10 0.20 -0.04 2.88 3.40 2yyoA1 ASN 41 HB3 0.13 0.23 0.01 -0.04 2.79 3.12 2yyoA1 ASN 41 HD21 0.25 -0.15 0.05 -0.04 7.03 7.14 2yyoA1 ASN 41 HD22 0.35 0.77 0.29 -0.04 7.74 9.10 2yyoA1 TYR 42 H 0.21 0.24 -0.07 -0.55 8.29 8.11 2yyoA1 TYR 42 HA 0.01 0.24 0.91 -0.75 4.56 4.96 2yyoA1 TYR 42 HB2 0.14 0.01 -0.27 -0.04 3.06 2.90 2yyoA1 TYR 42 HB3 0.09 0.03 -0.05 -0.04 2.98 3.01 2yyoA1 TYR 42 HD2 -0.10 0.09 -0.50 -0.04 7.15 6.60 2yyoA1 TYR 42 HE2 0.02 -0.09 -0.41 -0.04 6.85 6.33 2yyoA1 PHE 43 H -0.63 0.55 0.34 -0.55 8.34 8.05 2yyoA1 PHE 43 HA -0.22 0.18 0.77 -0.75 4.62 4.60 2yyoA1 PHE 43 HB2 -0.09 -0.08 0.00 -0.04 3.15 2.94 2yyoA1 PHE 43 HB3 -0.09 0.07 -0.14 -0.04 3.06 2.86 2yyoA1 PHE 43 HD2 -0.11 0.01 -0.16 -0.04 7.28 6.99 2yyoA1 PHE 43 HE2 -0.06 0.00 -0.14 -0.04 7.38 7.14 2yyoA1 PHE 43 HZ -0.00 0.10 0.09 -0.04 7.32 7.47 2yyoA1 GLU 44 H 0.01 0.44 0.30 -0.55 8.60 8.81 2yyoA1 GLU 44 HA -0.39 0.29 1.15 -0.75 4.29 4.58 2yyoA1 GLU 44 HB2 0.03 -0.04 0.04 -0.04 2.09 2.07 2yyoA1 GLU 44 HB3 -0.01 -0.02 -0.08 -0.04 1.99 1.84 2yyoA1 GLU 44 HG2 -0.29 0.00 -0.17 -0.04 2.34 1.84 2yyoA1 GLU 44 HG3 -0.30 -0.00 -0.36 -0.04 2.34 1.64 2yyoA1 VAL 45 H -0.06 0.76 0.39 -0.55 8.24 8.79 2yyoA1 VAL 45 HA -0.02 0.29 1.10 -0.75 4.13 4.75 2yyoA1 VAL 45 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 2yyoA1 VAL 45 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 2yyoA1 VAL 45 HG23 0.14 0.00 -0.19 -0.04 0.95 0.86 2yyoA1 SER 46 H -0.02 0.59 0.34 -0.55 8.46 8.83 2yyoA1 SER 46 HA 0.06 0.16 1.04 -0.75 4.49 5.00 2yyoA1 SER 46 HB2 0.14 -0.06 0.14 -0.04 3.95 4.13 2yyoA1 SER 46 HB3 0.09 0.09 -0.06 -0.04 3.93 4.01 2yyoA1 ILE 47 H 0.03 0.73 0.31 -0.55 8.25 8.77 2yyoA1 ILE 47 HA 0.01 0.10 0.70 -0.75 4.18 4.23 2yyoA1 ILE 47 HB 0.03 0.07 0.14 -0.04 1.89 2.08 2yyoA1 ILE 47 HG12 0.02 -0.01 -0.13 -0.04 1.49 1.33 2yyoA1 ILE 47 HG13 0.03 0.06 -0.04 -0.04 1.21 1.22 2yyoA1 ILE 47 HG23 0.01 -0.03 -0.42 -0.04 0.93 0.46 2yyoA1 ILE 47 HD13 0.04 -0.00 -0.20 -0.04 0.88 0.68 2yyoA1 VAL 48 H -0.00 0.60 0.46 -0.55 8.24 8.74 2yyoA1 VAL 48 HA 0.01 0.09 0.66 -0.75 4.13 4.14 2yyoA1 VAL 48 HB -0.00 0.04 -0.05 -0.04 2.12 2.07 2yyoA1 VAL 48 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2yyoA1 VAL 48 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.78 2yyoA1 ASP 49 H 0.00 0.50 0.27 -0.55 8.40 8.62 2yyoA1 ASP 49 HA 0.01 0.08 0.76 -0.75 4.63 4.72 2yyoA1 ASP 49 HB2 0.01 0.04 -0.18 -0.04 2.71 2.54 2yyoA1 ASP 49 HB3 0.01 0.18 0.20 -0.04 2.70 3.05 2yyoA1 SER 50 H 0.00 0.17 0.14 -0.55 8.46 8.23 2yyoA1 SER 50 HA -0.01 0.12 0.55 -0.75 4.49 4.40 2yyoA1 SER 50 HB2 -0.00 0.04 0.15 -0.04 3.95 4.09 2yyoA1 SER 50 HB3 0.01 -0.10 0.09 -0.04 3.93 3.89 2yyoA1 GLY 51 H -0.00 0.02 -0.37 -0.55 8.43 7.52 2yyoA1 GLY 51 HA2 -0.00 0.06 0.20 -0.51 4.01 3.76 2yyoA1 GLY 51 HA3 -0.02 0.04 0.15 -0.51 4.01 3.66 2yyoA1 VAL 52 H -0.04 0.37 0.17 -0.55 8.24 8.20 2yyoA1 VAL 52 HA -0.02 0.12 0.48 -0.75 4.13 3.95 2yyoA1 VAL 52 HB -0.06 -0.11 0.17 -0.04 2.12 2.08 2yyoA1 VAL 52 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.84 2yyoA1 VAL 52 HG23 -0.02 0.04 0.07 -0.04 0.95 1.00 2yyoA1 ARG 53 H -0.07 -0.03 0.01 -0.55 8.46 7.82 2yyoA1 ARG 53 HA -0.03 0.32 1.01 -0.75 4.34 4.88 2yyoA1 ARG 53 HB2 -0.10 -0.06 -0.01 -0.04 1.90 1.68 2yyoA1 ARG 53 HB3 -0.05 0.05 0.06 -0.04 1.80 1.81 2yyoA1 ARG 53 HG2 -0.05 0.10 -0.08 -0.04 1.67 1.59 2yyoA1 ARG 53 HG3 -0.08 -0.13 -0.22 -0.04 1.67 1.20 2yyoA1 ARG 53 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.05 2yyoA1 ARG 53 HD3 -0.18 0.03 -0.05 -0.04 3.22 2.98 2yyoA1 GLY 54 H -0.05 0.29 -0.00 -0.55 8.43 8.13 2yyoA1 GLY 54 HA2 -0.03 0.11 0.42 -0.51 4.01 4.00 2yyoA1 GLY 54 HA3 -0.01 0.07 0.38 -0.51 4.01 3.94 2yyoA1 THR 55 H -0.07 0.00 -0.34 -0.55 8.28 7.33 2yyoA1 THR 55 HA -0.03 0.06 0.58 -0.75 4.39 4.24 2yyoA1 THR 55 HB 0.02 0.03 0.04 -0.04 4.32 4.37 2yyoA1 THR 55 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2yyoA1 ILE 56 H -0.06 0.38 -0.13 -0.55 8.25 7.89 2yyoA1 ILE 56 HA -0.12 0.43 0.93 -0.75 4.18 4.67 2yyoA1 ILE 56 HB -0.03 -0.06 0.06 -0.04 1.89 1.82 2yyoA1 ILE 56 HG12 -0.04 0.08 -0.12 -0.04 1.49 1.38 2yyoA1 ILE 56 HG13 -0.05 -0.14 -0.29 -0.04 1.21 0.70 2yyoA1 ILE 56 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.69 2yyoA1 ILE 56 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 2yyoA1 ALA 57 H -0.20 0.61 0.26 -0.55 8.40 8.52 2yyoA1 ALA 57 HA -0.29 0.21 1.01 -0.75 4.34 4.53 2yyoA1 ALA 57 HB3 -0.79 -0.00 -0.10 -0.04 1.41 0.48 2yyoA1 VAL 58 H 0.06 0.59 0.27 -0.55 8.24 8.61 2yyoA1 VAL 58 HA 0.12 0.31 1.11 -0.75 4.13 4.92 2yyoA1 VAL 58 HB 0.15 -0.02 0.12 -0.04 2.12 2.33 2yyoA1 VAL 58 HG13 0.08 0.02 -0.13 -0.04 0.97 0.90 2yyoA1 VAL 58 HG23 0.06 -0.02 -0.20 -0.04 0.95 0.76 2yyoA1 GLY 59 H 0.26 0.63 0.31 -0.55 8.43 9.08 2yyoA1 GLY 59 HA2 0.40 0.01 0.48 -0.51 4.01 4.40 2yyoA1 GLY 59 HA3 0.25 0.23 0.59 -0.51 4.01 4.57 2yyoA1 LEU 60 H 0.15 0.57 0.31 -0.55 8.37 8.85 2yyoA1 LEU 60 HA 0.05 0.35 0.86 -0.75 4.35 4.86 2yyoA1 LEU 60 HB2 0.04 -0.02 0.01 -0.04 1.64 1.63 2yyoA1 LEU 60 HB3 0.02 -0.02 -0.14 -0.04 1.64 1.47 2yyoA1 LEU 60 HG 0.10 -0.09 -0.40 -0.04 1.64 1.21 2yyoA1 LEU 60 HD13 -0.07 -0.01 -0.21 -0.04 0.93 0.61 2yyoA1 LEU 60 HD23 0.08 0.03 -0.37 -0.04 0.89 0.59 2yyoA1 VAL 61 H 0.02 0.56 0.29 -0.55 8.24 8.56 2yyoA1 VAL 61 HA -0.14 0.16 0.93 -0.75 4.13 4.32 2yyoA1 VAL 61 HB -0.61 0.05 0.02 -0.04 2.12 1.54 2yyoA1 VAL 61 HG13 -0.64 -0.04 -0.31 -0.04 0.97 -0.07 2yyoA1 VAL 61 HG23 -0.05 0.07 -0.16 -0.04 0.95 0.77 2yyoA1 PRO 62 HA 0.25 0.32 0.68 -0.51 4.44 5.18 2yyoA1 PRO 62 HB2 0.17 0.03 0.09 -0.04 2.28 2.53 2yyoA1 PRO 62 HB3 0.13 0.06 0.12 -0.04 2.02 2.29 2yyoA1 PRO 62 HG2 0.26 -0.00 -0.14 -0.04 2.03 2.10 2yyoA1 PRO 62 HG3 0.19 0.07 -0.03 -0.04 2.03 2.22 2yyoA1 PRO 62 HD2 0.09 -0.04 0.10 -0.04 3.68 3.78 2yyoA1 PRO 62 HD3 0.08 0.45 0.02 -0.04 3.65 4.16 2yyoA1 GLN 63 H 0.23 0.14 0.16 -0.55 8.47 8.45 2yyoA1 GLN 63 HA -0.40 0.09 0.44 -0.75 4.36 3.73 2yyoA1 GLN 63 HB2 -0.35 -0.00 0.09 -0.04 2.15 1.84 2yyoA1 GLN 63 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 2yyoA1 GLN 63 HG2 0.22 -0.02 0.03 -0.04 2.40 2.59 2yyoA1 GLN 63 HG3 0.48 0.00 -0.31 -0.04 2.39 2.52 2yyoA1 GLN 63 HE21 0.16 -0.02 -0.00 -0.04 6.97 7.07 2yyoA1 GLN 63 HE22 0.18 -0.00 -0.00 -0.04 7.69 7.83 2yyoA1 TYR 64 H -0.31 0.15 0.10 -0.55 8.29 7.68 2yyoA1 TYR 64 HA -0.04 0.01 0.25 -0.75 4.56 4.02 2yyoA1 TYR 64 HB2 0.01 0.33 -0.15 -0.04 3.06 3.20 2yyoA1 TYR 64 HB3 -0.01 -0.06 0.13 -0.04 2.98 3.00 2yyoA1 TYR 64 HD2 -0.02 0.02 -0.14 -0.04 7.15 6.97 2yyoA1 TYR 64 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.74 2yyoA1 TYR 65 H 0.14 0.18 -0.37 -0.55 8.29 7.68 2yyoA1 TYR 65 HA 0.07 0.02 0.25 -0.75 4.56 4.14 2yyoA1 TYR 65 HB2 0.04 0.26 -0.07 -0.04 3.06 3.25 2yyoA1 TYR 65 HB3 0.00 -0.03 -0.16 -0.04 2.98 2.76 2yyoA1 TYR 65 HD2 0.06 0.10 -0.20 -0.04 7.15 7.06 2yyoA1 TYR 65 HE2 0.07 0.14 -0.34 -0.04 6.85 6.69 2yyoA1 SER 66 H -0.61 0.08 0.04 -0.55 8.46 7.41 2yyoA1 SER 66 HA -0.03 0.06 0.34 -0.75 4.49 4.10 2yyoA1 SER 66 HB2 -0.10 0.07 0.04 -0.04 3.95 3.92 2yyoA1 SER 66 HB3 -0.27 0.01 0.03 -0.04 3.93 3.65 2yyoA1 LEU 67 H 0.02 0.13 0.07 -0.55 8.37 8.04 2yyoA1 LEU 67 HA 0.07 0.22 0.45 -0.75 4.35 4.33 2yyoA1 LEU 67 HB2 -0.02 -0.04 -0.00 -0.04 1.64 1.54 2yyoA1 LEU 67 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.59 2yyoA1 LEU 67 HG -0.01 0.10 -0.11 -0.04 1.64 1.58 2yyoA1 LEU 67 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 2yyoA1 LEU 67 HD23 0.01 0.03 -0.33 -0.04 0.89 0.56 2yyoA1 ASP 68 H 0.04 0.02 -0.49 -0.55 8.40 7.42 2yyoA1 ASP 68 HA -0.01 0.38 0.76 -0.75 4.63 5.00 2yyoA1 ASP 68 HB2 -0.15 -0.03 0.19 -0.04 2.71 2.68 2yyoA1 ASP 68 HB3 0.01 0.05 0.00 -0.04 2.70 2.73 2yyoA1 HIS 69 H 0.05 0.42 -0.31 -0.55 8.41 8.03 2yyoA1 HIS 69 HA 0.20 0.10 0.57 -0.75 4.63 4.75 2yyoA1 HIS 69 HB2 -0.01 -0.00 -0.13 -0.04 3.26 3.08 2yyoA1 HIS 69 HB3 0.40 0.01 -0.10 -0.04 3.20 3.48 2yyoA1 HIS 69 HD2 0.33 -0.02 -0.02 -0.04 6.97 7.22 2yyoA1 HIS 69 HE1 0.03 -0.03 -0.11 -0.04 7.75 7.60 2yyoA1 GLN 70 H -0.99 0.08 -0.04 -0.55 8.47 6.98 2yyoA1 GLN 70 HA -0.38 0.13 0.31 -0.75 4.36 3.67 2yyoA1 GLN 70 HB2 -2.48 -0.08 -0.08 -0.04 2.15 -0.54 2yyoA1 GLN 70 HB3 -0.91 0.11 -0.12 -0.04 2.02 1.06 2yyoA1 GLN 70 HG2 -1.34 -0.04 -0.07 -0.04 2.40 0.91 2yyoA1 GLN 70 HG3 -1.54 -0.01 -0.10 -0.04 2.39 0.70 2yyoA1 GLN 70 HE21 -0.28 0.35 -0.39 -0.04 6.97 6.62 2yyoA1 GLN 70 HE22 -0.29 -0.07 -0.17 -0.04 7.69 7.12 2yyoA1 PRO 71 HA -0.13 0.07 0.26 -0.51 4.44 4.13 2yyoA1 PRO 71 HB2 -0.06 0.06 -0.38 -0.04 2.28 1.86 2yyoA1 PRO 71 HB3 -0.18 0.10 -0.22 -0.04 2.02 1.67 2yyoA1 PRO 71 HG2 -0.11 -0.08 -0.33 -0.04 2.03 1.48 2yyoA1 PRO 71 HG3 -0.04 0.09 -0.46 -0.04 2.03 1.57 2yyoA1 PRO 71 HD2 -0.22 -0.02 0.04 -0.04 3.68 3.43 2yyoA1 PRO 71 HD3 -0.03 0.25 -0.13 -0.04 3.65 3.69 2yyoA1 GLY 72 H 0.07 0.19 -0.16 -0.55 8.43 7.99 2yyoA1 GLY 72 HA2 0.17 0.11 -0.17 -0.51 4.01 3.61 2yyoA1 GLY 72 HA3 0.21 0.17 0.43 -0.51 4.01 4.31 2yyoA1 TRP 73 H 0.35 0.48 -0.67 -0.55 7.97 7.58 2yyoA1 TRP 73 HA 0.14 0.14 0.03 -0.75 4.62 4.18 2yyoA1 TRP 73 HB2 0.18 0.18 -0.11 -0.04 3.23 3.44 2yyoA1 TRP 73 HB3 0.09 -0.05 -0.23 -0.04 3.23 3.01 2yyoA1 TRP 73 HD1 -0.06 0.06 -0.34 -0.04 7.22 6.84 2yyoA1 TRP 73 HE1 -0.26 -0.01 -0.14 -0.04 10.20 9.75 2yyoA1 TRP 73 HE3 0.22 0.04 -0.01 -0.04 7.59 7.80 2yyoA1 TRP 73 HZ2 0.04 0.01 -0.07 -0.04 7.44 7.38 2yyoA1 TRP 73 HZ3 -0.05 0.11 0.02 -0.04 7.13 7.17 2yyoA1 TRP 73 HH2 -0.07 0.04 -0.04 -0.04 7.19 7.08 2yyoA1 LEU 74 H 0.49 0.05 -0.27 -0.55 8.37 8.09 2yyoA1 LEU 74 HA 0.13 0.31 0.80 -0.75 4.35 4.84 2yyoA1 LEU 74 HB2 0.16 0.01 -0.09 -0.04 1.64 1.67 2yyoA1 LEU 74 HB3 0.01 0.06 0.03 -0.04 1.64 1.69 2yyoA1 LEU 74 HG 0.13 -0.06 -0.21 -0.04 1.64 1.45 2yyoA1 LEU 74 HD13 -0.43 -0.01 -0.08 -0.04 0.93 0.37 2yyoA1 LEU 74 HD23 -0.11 0.03 -0.27 -0.04 0.89 0.50 2yyoA1 PRO 75 HA 0.10 0.00 0.41 -0.51 4.44 4.45 2yyoA1 PRO 75 HB2 0.07 0.01 0.01 -0.04 2.28 2.34 2yyoA1 PRO 75 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 2yyoA1 PRO 75 HG2 0.03 -0.00 0.09 -0.04 2.03 2.11 2yyoA1 PRO 75 HG3 0.05 0.11 0.15 -0.04 2.03 2.30 2yyoA1 PRO 75 HD2 0.05 0.05 0.14 -0.04 3.68 3.88 2yyoA1 PRO 75 HD3 0.05 0.20 0.26 -0.04 3.65 4.13 2yyoA1 ASP 76 H 0.08 0.14 0.12 -0.55 8.40 8.19 2yyoA1 ASP 76 HA 0.07 0.01 0.28 -0.75 4.63 4.24 2yyoA1 ASP 76 HB2 0.12 0.17 0.02 -0.04 2.71 2.97 2yyoA1 ASP 76 HB3 0.08 0.01 0.14 -0.04 2.70 2.89 2yyoA1 SER 77 H 0.12 0.18 -0.31 -0.55 8.46 7.91 2yyoA1 SER 77 HA 0.01 0.26 0.91 -0.75 4.49 4.92 2yyoA1 SER 77 HB2 -0.26 0.01 0.13 -0.04 3.95 3.78 2yyoA1 SER 77 HB3 -0.01 0.09 -0.10 -0.04 3.93 3.87 2yyoA1 VAL 78 H 0.05 0.63 0.28 -0.55 8.24 8.65 2yyoA1 VAL 78 HA 0.11 0.32 0.91 -0.75 4.13 4.71 2yyoA1 VAL 78 HB 0.10 0.06 -0.22 -0.04 2.12 2.02 2yyoA1 VAL 78 HG13 0.16 -0.02 -0.06 -0.04 0.97 1.01 2yyoA1 VAL 78 HG23 0.18 -0.00 -0.10 -0.04 0.95 0.98 2yyoA1 ALA 79 H 0.07 0.67 0.32 -0.55 8.40 8.92 2yyoA1 ALA 79 HA 0.21 0.15 0.67 -0.75 4.34 4.63 2yyoA1 ALA 79 HB3 0.15 0.01 -0.51 -0.04 1.41 1.02 2yyoA1 TYR 80 H 0.08 0.72 0.31 -0.55 8.29 8.86 2yyoA1 TYR 80 HA -0.19 0.22 0.78 -0.75 4.56 4.62 2yyoA1 TYR 80 HB2 -0.80 -0.01 0.03 -0.04 3.06 2.24 2yyoA1 TYR 80 HB3 -0.06 -0.00 0.20 -0.04 2.98 3.08 2yyoA1 TYR 80 HD2 0.12 -0.05 -0.18 -0.04 7.15 7.00 2yyoA1 TYR 80 HE2 0.17 -0.04 -0.08 -0.04 6.85 6.86 2yyoA1 HIS 81 H -0.04 0.65 0.17 -0.55 8.41 8.65 2yyoA1 HIS 81 HA -0.10 0.21 0.96 -0.75 4.63 4.95 2yyoA1 HIS 81 HB2 0.07 -0.00 0.09 -0.04 3.26 3.38 2yyoA1 HIS 81 HB3 -0.08 -0.10 -0.04 -0.04 3.20 2.94 2yyoA1 HIS 81 HD2 -0.37 -0.02 -0.16 -0.04 6.97 6.37 2yyoA1 HIS 81 HE1 -0.26 0.36 -0.19 -0.04 7.75 7.62 2yyoA1 ALA 82 H -0.04 0.80 0.40 -0.55 8.40 9.01 2yyoA1 ALA 82 HA -0.00 0.05 0.51 -0.75 4.34 4.14 2yyoA1 ALA 82 HB3 0.03 0.03 0.18 -0.04 1.41 1.62 2yyoA1 ASP 83 H 0.01 0.08 0.03 -0.55 8.40 7.97 2yyoA1 ASP 83 HA 0.01 0.15 0.48 -0.75 4.63 4.52 2yyoA1 ASP 83 HB2 0.03 0.04 0.05 -0.04 2.71 2.78 2yyoA1 ASP 83 HB3 0.01 0.16 -0.18 -0.04 2.70 2.65 2yyoA1 ASP 84 H 0.03 0.04 -0.32 -0.55 8.40 7.59 2yyoA1 ASP 84 HA 0.03 0.25 0.85 -0.75 4.63 5.00 2yyoA1 ASP 84 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 2yyoA1 ASP 84 HB3 0.07 0.07 -0.13 -0.04 2.70 2.67 2yyoA1 GLY 85 H -0.10 0.28 0.01 -0.55 8.43 8.07 2yyoA1 GLY 85 HA2 -0.49 0.09 0.13 -0.51 4.01 3.23 2yyoA1 GLY 85 HA3 -0.06 0.14 -0.07 -0.51 4.01 3.51 2yyoA1 LYS 86 H -0.04 -0.07 -0.48 -0.55 8.42 7.28 2yyoA1 LYS 86 HA -0.02 0.19 0.63 -0.75 4.32 4.37 2yyoA1 LYS 86 HB2 0.02 -0.08 -0.11 -0.04 1.87 1.66 2yyoA1 LYS 86 HB3 -0.33 -0.08 -0.15 -0.04 1.79 1.19 2yyoA1 LYS 86 HG2 -0.05 -0.01 -0.45 -0.04 1.46 0.91 2yyoA1 LYS 86 HG3 -0.01 0.18 -0.25 -0.04 1.46 1.34 2yyoA1 LYS 86 HD2 -0.00 -0.03 -0.15 -0.04 1.69 1.47 2yyoA1 LYS 86 HD3 -0.17 -0.05 -0.40 -0.04 1.68 1.02 2yyoA1 LYS 86 HE2 -0.03 -0.04 -0.16 -0.04 2.99 2.71 2yyoA1 LYS 86 HE3 -0.00 0.06 -0.08 -0.04 2.99 2.93 2yyoA1 LEU 87 H -0.19 0.61 0.25 -0.55 8.37 8.50 2yyoA1 LEU 87 HA -0.34 0.25 0.88 -0.75 4.35 4.38 2yyoA1 LEU 87 HB2 -1.57 -0.02 0.01 -0.04 1.64 0.03 2yyoA1 LEU 87 HB3 -0.49 0.05 0.14 -0.04 1.64 1.30 2yyoA1 LEU 87 HG -0.29 -0.02 -0.42 -0.04 1.64 0.87 2yyoA1 LEU 87 HD13 -0.55 0.03 -0.13 -0.04 0.93 0.24 2yyoA1 LEU 87 HD23 -0.40 -0.01 -0.11 -0.04 0.89 0.33 2yyoA1 TYR 88 H 0.01 0.76 0.34 -0.55 8.29 8.85 2yyoA1 TYR 88 HA -0.09 0.16 0.85 -0.75 4.56 4.73 2yyoA1 TYR 88 HB2 -0.16 -0.01 0.00 -0.04 3.06 2.85 2yyoA1 TYR 88 HB3 0.05 0.17 -0.26 -0.04 2.98 2.91 2yyoA1 TYR 88 HD2 -0.24 0.23 -0.27 -0.04 7.15 6.83 2yyoA1 TYR 88 HE2 -0.10 0.00 -0.34 -0.04 6.85 6.37 2yyoA1 ASN 89 H 0.04 0.15 0.05 -0.55 8.53 8.22 2yyoA1 ASN 89 HA 0.10 0.28 0.81 -0.75 4.76 5.20 2yyoA1 ASN 89 HB2 0.05 0.06 0.15 -0.04 2.88 3.10 2yyoA1 ASN 89 HB3 0.01 -0.04 -0.21 -0.04 2.79 2.52 2yyoA1 ASN 89 HD21 0.01 -0.02 0.02 -0.04 7.03 6.99 2yyoA1 ASN 89 HD22 0.03 0.02 0.00 -0.04 7.74 7.75 2yyoA1 GLY 90 H 0.18 0.80 -0.05 -0.55 8.43 8.81 2yyoA1 GLY 90 HA2 0.13 -0.05 -0.30 -0.51 4.01 3.28 2yyoA1 GLY 90 HA3 0.08 0.14 0.84 -0.51 4.01 4.56 2yyoA1 ARG 91 H 0.14 0.15 0.06 -0.55 8.46 8.26 2yyoA1 ARG 91 HA 0.06 0.29 0.83 -0.75 4.34 4.76 2yyoA1 ARG 91 HB2 0.01 -0.09 -0.05 -0.04 1.90 1.73 2yyoA1 ARG 91 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.84 2yyoA1 ARG 91 HG2 0.02 0.11 -0.31 -0.04 1.67 1.45 2yyoA1 ARG 91 HG3 0.03 -0.07 -0.34 -0.04 1.67 1.25 2yyoA1 ARG 91 HD2 0.00 0.02 -0.07 -0.04 3.22 3.12 2yyoA1 ARG 91 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 2yyoA1 ALA 92 H -0.07 0.16 0.10 -0.55 8.40 8.04 2yyoA1 ALA 92 HA 0.03 0.15 0.50 -0.75 4.34 4.27 2yyoA1 ALA 92 HB3 -0.54 0.00 0.10 -0.04 1.41 0.94 2yyoA1 LYS 93 H 0.04 0.20 -0.69 -0.55 8.42 7.41 2yyoA1 LYS 93 HA 0.00 0.13 0.84 -0.75 4.32 4.53 2yyoA1 LYS 93 HB2 -0.03 -0.03 -0.06 -0.04 1.87 1.70 2yyoA1 LYS 93 HB3 -0.05 -0.02 0.06 -0.04 1.79 1.73 2yyoA1 LYS 93 HG2 -0.09 0.18 -0.17 -0.04 1.46 1.34 2yyoA1 LYS 93 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 2yyoA1 LYS 93 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 2yyoA1 LYS 93 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2yyoA1 LYS 93 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2yyoA1 LYS 93 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2yyoA1 GLY 94 H -0.29 0.08 -0.03 -0.55 8.43 7.65 2yyoA1 GLY 94 HA2 -1.11 0.24 0.48 -0.51 4.01 3.11 2yyoA1 GLY 94 HA3 -1.19 -0.06 0.12 -0.51 4.01 2.37 2yyoA1 ARG 95 H -0.38 0.39 0.20 -0.55 8.46 8.11 2yyoA1 ARG 95 HA -0.11 0.12 0.91 -0.75 4.34 4.50 2yyoA1 ARG 95 HB2 -0.13 0.02 -0.05 -0.04 1.90 1.71 2yyoA1 ARG 95 HB3 -0.12 0.01 0.14 -0.04 1.80 1.78 2yyoA1 ARG 95 HG2 0.01 0.19 -0.07 -0.04 1.67 1.77 2yyoA1 ARG 95 HG3 -0.03 -0.05 0.07 -0.04 1.67 1.62 2yyoA1 ARG 95 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 2yyoA1 ARG 95 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2yyoA1 GLN 96 H -0.02 0.11 0.11 -0.55 8.47 8.12 2yyoA1 GLN 96 HA 0.03 0.02 0.34 -0.75 4.36 3.99 2yyoA1 GLN 96 HB2 0.03 -0.02 0.13 -0.04 2.15 2.24 2yyoA1 GLN 96 HB3 0.04 0.07 -0.01 -0.04 2.02 2.07 2yyoA1 GLN 96 HG2 -0.01 -0.04 0.08 -0.04 2.40 2.39 2yyoA1 GLN 96 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 2yyoA1 GLN 96 HE21 0.01 0.01 0.00 -0.04 6.97 6.96 2yyoA1 GLN 96 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 2yyoA1 PHE 97 H 0.14 0.17 0.13 -0.55 8.34 8.23 2yyoA1 PHE 97 HA 0.04 0.11 0.83 -0.75 4.62 4.84 2yyoA1 PHE 97 HB2 -0.02 0.02 -0.04 -0.04 3.15 3.07 2yyoA1 PHE 97 HB3 0.04 0.19 0.28 -0.04 3.06 3.54 2yyoA1 PHE 97 HD2 0.24 0.07 -0.04 -0.04 7.28 7.50 2yyoA1 PHE 97 HE2 0.10 -0.00 -0.09 -0.04 7.38 7.35 2yyoA1 PHE 97 HZ 0.27 0.03 -0.52 -0.04 7.32 7.05 2yyoA1 GLY 98 H 0.28 0.80 0.32 -0.55 8.43 9.28 2yyoA1 GLY 98 HA2 0.03 0.20 0.94 -0.51 4.01 4.67 2yyoA1 GLY 98 HA3 0.28 -0.03 0.39 -0.51 4.01 4.13 2yyoA1 SER 99 H 0.14 0.10 0.16 -0.55 8.46 8.32 2yyoA1 SER 99 HA 0.06 0.14 0.73 -0.75 4.49 4.67 2yyoA1 SER 99 HB2 0.05 0.05 0.10 -0.04 3.95 4.10 2yyoA1 SER 99 HB3 0.05 -0.01 0.07 -0.04 3.93 3.99 2yyoA1 LYS 100 H 0.04 0.07 0.07 -0.55 8.42 8.05 2yyoA1 LYS 100 HA 0.03 0.07 0.40 -0.75 4.32 4.06 2yyoA1 LYS 100 HB2 0.03 0.16 0.04 -0.04 1.87 2.06 2yyoA1 LYS 100 HB3 0.02 -0.01 -0.11 -0.04 1.79 1.66 2yyoA1 LYS 100 HG2 0.03 -0.11 0.08 -0.04 1.46 1.42 2yyoA1 LYS 100 HG3 0.03 -0.03 -0.13 -0.04 1.46 1.29 2yyoA1 LYS 100 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2yyoA1 LYS 100 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 2yyoA1 LYS 100 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.85 2yyoA1 LYS 100 HE3 0.02 0.18 0.02 -0.04 2.99 3.16 2yyoA1 CYS 101 H 0.06 0.55 0.38 -0.55 8.50 8.94 2yyoA1 CYS 101 HA 0.07 0.14 0.91 -0.75 4.58 4.95 2yyoA1 CYS 101 HB2 0.12 -0.07 0.10 -0.04 2.97 3.08 2yyoA1 CYS 101 HB3 0.09 -0.03 0.01 -0.04 2.97 3.00 2yyoA1 ASN 102 H 0.04 0.17 0.13 -0.55 8.53 8.32 2yyoA1 ASN 102 HA 0.02 0.18 0.79 -0.75 4.76 5.00 2yyoA1 ASN 102 HB2 0.02 0.04 -0.19 -0.04 2.88 2.71 2yyoA1 ASN 102 HB3 0.02 0.11 -0.02 -0.04 2.79 2.86 2yyoA1 ASN 102 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2yyoA1 ASN 102 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 2yyoA1 SER 103 H 0.01 0.09 0.12 -0.55 8.46 8.13 2yyoA1 SER 103 HA 0.02 0.03 0.16 -0.75 4.49 3.94 2yyoA1 SER 103 HB2 0.01 0.01 0.14 -0.04 3.95 4.08 2yyoA1 SER 103 HB3 0.01 0.25 0.00 -0.04 3.93 4.15 2yyoA1 GLY 104 H 0.02 0.69 0.31 -0.55 8.43 8.90 2yyoA1 GLY 104 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 2yyoA1 GLY 104 HA3 0.02 0.13 0.84 -0.51 4.01 4.49 2yyoA1 ASP 105 H 0.03 0.52 -0.05 -0.55 8.40 8.36 2yyoA1 ASP 105 HA 0.03 0.10 0.69 -0.75 4.63 4.70 2yyoA1 ASP 105 HB2 0.05 0.06 0.14 -0.04 2.71 2.92 2yyoA1 ASP 105 HB3 0.05 0.01 0.11 -0.04 2.70 2.82 2yyoA1 ARG 106 H 0.04 0.15 0.31 -0.55 8.46 8.40 2yyoA1 ARG 106 HA 0.04 0.27 1.12 -0.75 4.34 5.02 2yyoA1 ARG 106 HB2 0.05 0.06 -0.05 -0.04 1.90 1.92 2yyoA1 ARG 106 HB3 0.04 0.05 -0.08 -0.04 1.80 1.78 2yyoA1 ARG 106 HG2 0.03 -0.02 0.11 -0.04 1.67 1.74 2yyoA1 ARG 106 HG3 0.03 -0.13 -0.17 -0.04 1.67 1.36 2yyoA1 ARG 106 HD2 0.03 0.02 -0.14 -0.04 3.22 3.08 2yyoA1 ARG 106 HD3 0.01 0.06 -0.08 -0.04 3.22 3.18 2yyoA1 ILE 107 H 0.01 0.70 0.40 -0.55 8.25 8.82 2yyoA1 ILE 107 HA -0.03 0.29 1.14 -0.75 4.18 4.83 2yyoA1 ILE 107 HB 0.04 -0.04 0.16 -0.04 1.89 2.01 2yyoA1 ILE 107 HG12 0.12 0.08 -0.02 -0.04 1.49 1.62 2yyoA1 ILE 107 HG13 0.09 -0.12 -0.25 -0.04 1.21 0.89 2yyoA1 ILE 107 HG23 0.03 0.04 -0.01 -0.04 0.93 0.95 2yyoA1 ILE 107 HD13 0.29 0.00 -0.08 -0.04 0.88 1.05 2yyoA1 GLY 108 H -0.04 0.59 0.37 -0.55 8.43 8.80 2yyoA1 GLY 108 HA2 -0.47 0.28 1.19 -0.51 4.01 4.50 2yyoA1 GLY 108 HA3 -0.11 -0.03 0.30 -0.51 4.01 3.65 2yyoA1 CYS 109 H -0.93 0.63 0.36 -0.55 8.50 8.01 2yyoA1 CYS 109 HA -0.62 0.26 0.92 -0.75 4.58 4.39 2yyoA1 CYS 109 HB2 -0.28 0.02 -0.17 -0.04 2.97 2.50 2yyoA1 CYS 109 HB3 -0.82 -0.04 -0.00 -0.04 2.97 2.07 2yyoA1 GLY 110 H -1.06 0.63 0.39 -0.55 8.43 7.84 2yyoA1 GLY 110 HA2 -0.17 0.19 0.87 -0.51 4.01 4.39 2yyoA1 GLY 110 HA3 -0.49 0.02 0.44 -0.51 4.01 3.47 2yyoA1 ILE 111 H 0.04 0.64 0.35 -0.55 8.25 8.72 2yyoA1 ILE 111 HA -0.11 0.23 1.01 -0.75 4.18 4.56 2yyoA1 ILE 111 HB -0.02 0.03 0.02 -0.04 1.89 1.87 2yyoA1 ILE 111 HG12 -0.16 0.02 -0.19 -0.04 1.49 1.12 2yyoA1 ILE 111 HG13 -0.09 -0.03 -0.32 -0.04 1.21 0.73 2yyoA1 ILE 111 HG23 -0.57 0.00 -0.17 -0.04 0.93 0.15 2yyoA1 ILE 111 HD13 -0.12 -0.01 -0.09 -0.04 0.88 0.62 2yyoA1 GLU 112 H 0.06 0.60 0.29 -0.55 8.60 9.01 2yyoA1 GLU 112 HA 0.20 0.14 0.54 -0.75 4.29 4.41 2yyoA1 GLU 112 HB2 0.03 -0.11 0.21 -0.04 2.09 2.18 2yyoA1 GLU 112 HB3 0.05 -0.06 0.08 -0.04 1.99 2.02 2yyoA1 GLU 112 HG2 0.22 0.21 0.03 -0.04 2.34 2.76 2yyoA1 GLU 112 HG3 0.06 -0.04 -0.00 -0.04 2.34 2.32 2yyoA1 PRO 113 HA 0.61 0.10 0.42 -0.51 4.44 5.06 2yyoA1 PRO 113 HB2 0.10 -0.06 0.10 -0.04 2.28 2.39 2yyoA1 PRO 113 HB3 0.12 0.06 0.13 -0.04 2.02 2.29 2yyoA1 PRO 113 HG2 0.08 0.00 0.14 -0.04 2.03 2.21 2yyoA1 PRO 113 HG3 0.17 0.20 0.20 -0.04 2.03 2.56 2yyoA1 PRO 113 HD2 0.08 0.01 0.23 -0.04 3.68 3.96 2yyoA1 PRO 113 HD3 0.19 0.26 0.35 -0.04 3.65 4.40 2yyoA1 VAL 114 H 0.08 0.08 -0.27 -0.55 8.24 7.59 2yyoA1 VAL 114 HA 0.07 0.08 0.31 -0.75 4.13 3.84 2yyoA1 VAL 114 HB 0.03 -0.03 -0.01 -0.04 2.12 2.06 2yyoA1 VAL 114 HG13 0.02 0.02 -0.08 -0.04 0.97 0.88 2yyoA1 VAL 114 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 2yyoA1 SER 115 H -0.02 0.38 -0.24 -0.55 8.46 8.03 2yyoA1 SER 115 HA -0.03 0.13 0.44 -0.75 4.49 4.28 2yyoA1 SER 115 HB2 -0.12 0.36 0.21 -0.04 3.95 4.35 2yyoA1 SER 115 HB3 -0.07 -0.12 0.11 -0.04 3.93 3.82 2yyoA1 PHE 116 H 0.09 0.48 -0.40 -0.55 8.34 7.95 2yyoA1 PHE 116 HA 0.00 -0.02 0.36 -0.75 4.62 4.21 2yyoA1 PHE 116 HB2 0.01 0.29 0.15 -0.04 3.15 3.56 2yyoA1 PHE 116 HB3 0.00 -0.09 0.20 -0.04 3.06 3.13 2yyoA1 PHE 116 HD2 0.00 0.04 0.05 -0.04 7.28 7.33 2yyoA1 PHE 116 HE2 -0.00 0.10 -0.23 -0.04 7.38 7.21 2yyoA1 PHE 116 HZ -0.01 0.02 -0.27 -0.04 7.32 7.02 2yyoA1 ASP 117 H 0.04 0.21 -1.42 -0.55 8.40 6.67 2yyoA1 ASP 117 HA 0.06 0.06 0.71 -0.75 4.63 4.70 2yyoA1 ASP 117 HB2 0.03 0.09 0.13 -0.04 2.71 2.91 2yyoA1 ASP 117 HB3 0.03 -0.07 0.19 -0.04 2.70 2.81 2yyoA1 VAL 118 H 0.04 0.04 -0.50 -0.55 8.24 7.26 2yyoA1 VAL 118 HA 0.00 -0.00 0.33 -0.75 4.13 3.71 2yyoA1 VAL 118 HB 0.02 -0.10 0.13 -0.04 2.12 2.13 2yyoA1 VAL 118 HG13 0.04 0.02 -0.05 -0.04 0.97 0.93 2yyoA1 VAL 118 HG23 0.02 -0.01 -0.35 -0.04 0.95 0.57 2yyoA1 GLN 119 H 0.01 0.12 0.14 -0.55 8.47 8.19 2yyoA1 GLN 119 HA 0.01 0.03 0.34 -0.75 4.36 3.99 2yyoA1 GLN 119 HB2 0.00 0.27 0.28 -0.04 2.15 2.67 2yyoA1 GLN 119 HB3 0.01 -0.07 0.19 -0.04 2.02 2.10 2yyoA1 GLN 119 HG2 0.01 0.11 -0.47 -0.04 2.40 2.01 2yyoA1 GLN 119 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.27 2yyoA1 GLN 119 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 2yyoA1 GLN 119 HE22 0.01 -0.00 0.05 -0.04 7.69 7.71 2yyoA1 THR 120 H -0.02 0.09 -0.49 -0.55 8.28 7.31 2yyoA1 THR 120 HA -0.01 0.03 0.20 -0.75 4.39 3.85 2yyoA1 THR 120 HB -0.01 -0.12 -0.21 -0.04 4.32 3.93 2yyoA1 THR 120 HG23 0.00 0.10 0.13 -0.04 1.22 1.41 2yyoA1 ALA 121 H -0.03 0.21 0.06 -0.55 8.40 8.09 2yyoA1 ALA 121 HA -0.14 0.16 0.91 -0.75 4.34 4.52 2yyoA1 ALA 121 HB3 -0.09 0.02 -0.12 -0.04 1.41 1.17 2yyoA1 GLN 122 H -0.08 0.16 0.09 -0.55 8.47 8.09 2yyoA1 GLN 122 HA 0.02 0.19 0.80 -0.75 4.36 4.61 2yyoA1 GLN 122 HB2 0.01 0.03 0.03 -0.04 2.15 2.17 2yyoA1 GLN 122 HB3 0.01 -0.11 0.23 -0.04 2.02 2.10 2yyoA1 GLN 122 HG2 0.09 -0.04 -0.17 -0.04 2.40 2.24 2yyoA1 GLN 122 HG3 0.06 0.07 -0.13 -0.04 2.39 2.36 2yyoA1 GLN 122 HE21 0.02 0.01 -0.06 -0.04 6.97 6.89 2yyoA1 GLN 122 HE22 0.04 0.01 -0.10 -0.04 7.69 7.59 2yyoA1 ILE 123 H 0.02 0.75 0.40 -0.55 8.25 8.88 2yyoA1 ILE 123 HA -0.13 0.26 1.06 -0.75 4.18 4.61 2yyoA1 ILE 123 HB 0.01 -0.00 0.13 -0.04 1.89 1.98 2yyoA1 ILE 123 HG12 -0.12 -0.00 -0.18 -0.04 1.49 1.15 2yyoA1 ILE 123 HG13 -0.05 -0.03 -0.30 -0.04 1.21 0.79 2yyoA1 ILE 123 HG23 -0.41 0.02 -0.12 -0.04 0.93 0.37 2yyoA1 ILE 123 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 2yyoA1 PHE 124 H -0.52 0.62 0.37 -0.55 8.34 8.26 2yyoA1 PHE 124 HA 0.08 0.25 1.16 -0.75 4.62 5.37 2yyoA1 PHE 124 HB2 0.02 0.02 0.02 -0.04 3.15 3.16 2yyoA1 PHE 124 HB3 -0.00 -0.04 -0.15 -0.04 3.06 2.83 2yyoA1 PHE 124 HD2 -0.02 0.01 -0.35 -0.04 7.28 6.88 2yyoA1 PHE 124 HE2 -0.12 0.07 -0.36 -0.04 7.38 6.93 2yyoA1 PHE 124 HZ -0.16 0.07 -0.16 -0.04 7.32 7.03 2yyoA1 PHE 125 H 0.42 0.53 0.41 -0.55 8.34 9.15 2yyoA1 PHE 125 HA 0.00 0.30 1.06 -0.75 4.62 5.24 2yyoA1 PHE 125 HB2 0.36 -0.04 0.11 -0.04 3.15 3.54 2yyoA1 PHE 125 HB3 -0.07 0.03 0.10 -0.04 3.06 3.08 2yyoA1 PHE 125 HD2 0.09 0.08 -0.05 -0.04 7.28 7.37 2yyoA1 PHE 125 HE2 0.01 0.07 -0.08 -0.04 7.38 7.34 2yyoA1 PHE 125 HZ 0.03 0.02 -0.30 -0.04 7.32 7.02 2yyoA1 THR 126 H 0.10 0.61 0.33 -0.55 8.28 8.78 2yyoA1 THR 126 HA 0.06 0.22 0.91 -0.75 4.39 4.83 2yyoA1 THR 126 HB 0.10 -0.04 -0.44 -0.04 4.32 3.89 2yyoA1 THR 126 HG23 0.25 0.01 -0.49 -0.04 1.22 0.95 2yyoA1 LYS 127 H -0.01 0.82 0.21 -0.55 8.42 8.89 2yyoA1 LYS 127 HA -0.03 0.26 1.08 -0.75 4.32 4.87 2yyoA1 LYS 127 HB2 -0.07 0.01 0.02 -0.04 1.87 1.79 2yyoA1 LYS 127 HB3 -0.01 0.03 0.17 -0.04 1.79 1.95 2yyoA1 LYS 127 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 2yyoA1 LYS 127 HG3 0.06 0.01 0.08 -0.04 1.46 1.57 2yyoA1 LYS 127 HD2 0.14 0.08 -0.02 -0.04 1.69 1.85 2yyoA1 LYS 127 HD3 0.06 -0.03 0.01 -0.04 1.68 1.67 2yyoA1 LYS 127 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.94 2yyoA1 LYS 127 HE3 0.08 -0.06 -0.01 -0.04 2.99 2.96 2yyoA1 ASN 128 H 0.02 0.75 0.30 -0.55 8.53 9.05 2yyoA1 ASN 128 HA 0.03 -0.00 0.39 -0.75 4.76 4.42 2yyoA1 ASN 128 HB2 0.02 0.17 -0.03 -0.04 2.88 3.00 2yyoA1 ASN 128 HB3 0.02 0.02 0.27 -0.04 2.79 3.05 2yyoA1 ASN 128 HD21 0.03 -0.00 0.04 -0.04 7.03 7.05 2yyoA1 ASN 128 HD22 0.02 0.05 -0.02 -0.04 7.74 7.76 2yyoA1 GLY 129 H 0.05 0.05 -0.36 -0.55 8.43 7.63 2yyoA1 GLY 129 HA2 0.07 -0.01 0.18 -0.51 4.01 3.75 2yyoA1 GLY 129 HA3 0.03 0.13 0.40 -0.51 4.01 4.06 2yyoA1 LYS 130 H 0.01 0.48 -0.54 -0.55 8.42 7.82 2yyoA1 LYS 130 HA -0.02 0.10 0.84 -0.75 4.32 4.50 2yyoA1 LYS 130 HB2 -0.01 0.01 0.03 -0.04 1.87 1.86 2yyoA1 LYS 130 HB3 -0.00 0.09 0.12 -0.04 1.79 1.95 2yyoA1 LYS 130 HG2 -0.02 0.22 -0.15 -0.04 1.46 1.46 2yyoA1 LYS 130 HG3 -0.02 -0.07 0.06 -0.04 1.46 1.39 2yyoA1 LYS 130 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 2yyoA1 LYS 130 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 2yyoA1 LYS 130 HE2 -0.02 0.08 0.02 -0.04 2.99 3.03 2yyoA1 LYS 130 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 2yyoA1 ARG 131 H -0.03 0.11 0.13 -0.55 8.46 8.12 2yyoA1 ARG 131 HA 0.06 0.12 0.54 -0.75 4.34 4.30 2yyoA1 ARG 131 HB2 -0.07 -0.03 0.07 -0.04 1.90 1.83 2yyoA1 ARG 131 HB3 -0.04 -0.01 0.05 -0.04 1.80 1.76 2yyoA1 ARG 131 HG2 0.03 -0.00 -0.25 -0.04 1.67 1.41 2yyoA1 ARG 131 HG3 0.13 0.13 0.07 -0.04 1.67 1.96 2yyoA1 ARG 131 HD2 -0.07 -0.01 -0.10 -0.04 3.22 3.01 2yyoA1 ARG 131 HD3 0.01 -0.02 -0.13 -0.04 3.22 3.04 2yyoA1 VAL 132 H 0.05 0.61 0.40 -0.55 8.24 8.75 2yyoA1 VAL 132 HA -0.11 0.15 0.82 -0.75 4.13 4.23 2yyoA1 VAL 132 HB -0.11 -0.04 0.04 -0.04 2.12 1.97 2yyoA1 VAL 132 HG13 -0.30 -0.00 -0.14 -0.04 0.97 0.48 2yyoA1 VAL 132 HG23 -0.12 -0.01 -0.10 -0.04 0.95 0.68 2yyoA1 GLY 133 H 0.08 0.24 0.32 -0.55 8.43 8.52 2yyoA1 GLY 133 HA2 -0.00 0.07 0.42 -0.51 4.01 3.98 2yyoA1 GLY 133 HA3 -0.28 0.13 0.38 -0.51 4.01 3.73 2yyoA1 SER 134 H 0.26 0.23 0.22 -0.55 8.46 8.63 2yyoA1 SER 134 HA 0.39 0.26 1.09 -0.75 4.49 5.48 2yyoA1 SER 134 HB2 0.15 -0.05 -0.06 -0.04 3.95 3.94 2yyoA1 SER 134 HB3 0.18 0.08 0.02 -0.04 3.93 4.17 2yyoA1 THR 135 H 0.16 0.68 0.37 -0.55 8.28 8.94 2yyoA1 THR 135 HA 0.11 0.07 0.62 -0.75 4.39 4.43 2yyoA1 THR 135 HB 0.10 0.08 -0.16 -0.04 4.32 4.31 2yyoA1 THR 135 HG23 0.14 0.00 -0.09 -0.04 1.22 1.23 2yyoA1 ILE 136 H 0.05 0.22 0.11 -0.55 8.25 8.08 2yyoA1 ILE 136 HA 0.03 0.33 0.87 -0.75 4.18 4.65 2yyoA1 ILE 136 HB 0.03 -0.00 0.08 -0.04 1.89 1.96 2yyoA1 ILE 136 HG12 0.02 0.02 -0.08 -0.04 1.49 1.42 2yyoA1 ILE 136 HG13 0.02 -0.01 -0.13 -0.04 1.21 1.04 2yyoA1 ILE 136 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2yyoA1 ILE 136 HD13 0.05 0.00 -0.34 -0.04 0.88 0.55 2yyoA1 PRO 138 HA 0.01 0.01 0.04 -0.51 4.44 3.99 2yyoA1 PRO 138 HB2 0.02 -0.00 0.07 -0.04 2.28 2.32 2yyoA1 PRO 138 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2yyoA1 PRO 138 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 2yyoA1 PRO 138 HG3 0.02 -0.02 0.07 -0.04 2.03 2.06 2yyoA1 PRO 138 HD2 0.03 0.00 -0.25 -0.04 3.68 3.42 2yyoA1 PRO 138 HD3 0.02 0.04 0.57 -0.04 3.65 4.24 2yyoA1 SER 140 HA -0.02 -0.18 0.03 -0.75 4.49 3.57 2yyoA1 SER 140 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 2yyoA1 SER 140 HB3 0.02 0.05 0.07 -0.04 3.93 4.02 2yyoA1 PRO 141 HA -0.08 0.10 0.47 -0.51 4.44 4.42 2yyoA1 PRO 141 HB2 -0.29 -0.06 0.07 -0.04 2.28 1.95 2yyoA1 PRO 141 HB3 -0.34 0.00 -0.03 -0.04 2.02 1.61 2yyoA1 PRO 141 HG2 0.01 0.02 -0.09 -0.04 2.03 1.92 2yyoA1 PRO 141 HG3 -0.18 0.27 -0.10 -0.04 2.03 1.98 2yyoA1 PRO 141 HD2 -0.02 -0.08 0.12 -0.04 3.68 3.66 2yyoA1 PRO 141 HD3 -0.08 0.21 -0.22 -0.04 3.65 3.51 2yyoA1 ASP 142 H 0.11 0.17 0.10 -0.55 8.40 8.24 2yyoA1 ASP 142 HA 0.06 0.25 0.39 -0.75 4.63 4.58 2yyoA1 ASP 142 HB2 0.14 -0.09 -0.22 -0.04 2.71 2.51 2yyoA1 ASP 142 HB3 0.04 0.13 0.04 -0.04 2.70 2.87 2yyoA1 GLY 143 H -0.04 -0.01 -1.13 -0.55 8.43 6.70 2yyoA1 GLY 143 HA2 -0.07 0.16 0.79 -0.51 4.01 4.38 2yyoA1 GLY 143 HA3 0.03 0.07 0.25 -0.51 4.01 3.85 2yyoA1 LEU 144 H -0.19 -0.01 -0.11 -0.55 8.37 7.51 2yyoA1 LEU 144 HA 0.03 0.32 0.77 -0.75 4.35 4.71 2yyoA1 LEU 144 HB2 -0.07 -0.13 0.05 -0.04 1.64 1.45 2yyoA1 LEU 144 HB3 -0.03 -0.00 -0.13 -0.04 1.64 1.44 2yyoA1 LEU 144 HG -0.02 0.02 -0.26 -0.04 1.64 1.33 2yyoA1 LEU 144 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.67 2yyoA1 LEU 144 HD23 0.03 0.04 -0.22 -0.04 0.89 0.70 2yyoA1 PHE 145 H 0.23 0.81 0.26 -0.55 8.34 9.10 2yyoA1 PHE 145 HA -0.07 0.17 0.94 -0.75 4.62 4.90 2yyoA1 PHE 145 HB2 -0.07 0.02 -0.02 -0.04 3.15 3.04 2yyoA1 PHE 145 HB3 -0.10 0.12 -0.14 -0.04 3.06 2.89 2yyoA1 PHE 145 HD2 -0.04 0.15 -0.46 -0.04 7.28 6.89 2yyoA1 PHE 145 HE2 -0.02 0.03 -0.08 -0.04 7.38 7.27 2yyoA1 PHE 145 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.19 2yyoA1 PRO 146 HA -0.37 0.18 0.53 -0.51 4.44 4.28 2yyoA1 PRO 146 HB2 -0.46 -0.09 0.07 -0.04 2.28 1.77 2yyoA1 PRO 146 HB3 -1.95 -0.01 0.05 -0.04 2.02 0.07 2yyoA1 PRO 146 HG2 -0.35 0.03 0.04 -0.04 2.03 1.71 2yyoA1 PRO 146 HG3 -0.45 0.03 0.02 -0.04 2.03 1.59 2yyoA1 PRO 146 HD2 -0.07 0.24 0.22 -0.04 3.68 4.02 2yyoA1 PRO 146 HD3 -0.14 0.12 0.27 -0.04 3.65 3.86 2yyoA1 ALA 147 H 0.03 0.54 0.42 -0.55 8.40 8.84 2yyoA1 ALA 147 HA 0.07 0.21 0.88 -0.75 4.34 4.75 2yyoA1 ALA 147 HB3 -0.02 -0.00 -0.13 -0.04 1.41 1.21 2yyoA1 VAL 148 H 0.15 0.59 0.33 -0.55 8.24 8.76 2yyoA1 VAL 148 HA 0.04 0.34 1.11 -0.75 4.13 4.88 2yyoA1 VAL 148 HB 0.03 -0.05 0.03 -0.04 2.12 2.08 2yyoA1 VAL 148 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 2yyoA1 VAL 148 HG23 0.05 -0.02 -0.21 -0.04 0.95 0.73 2yyoA1 GLY 149 H -0.09 0.61 0.30 -0.55 8.43 8.70 2yyoA1 GLY 149 HA2 -0.04 0.43 0.97 -0.51 4.01 4.86 2yyoA1 GLY 149 HA3 -0.20 -0.02 0.29 -0.51 4.01 3.57 2yyoA1 HIS 151 HA -0.28 0.05 0.26 -0.75 4.63 3.90 2yyoA1 HIS 151 HB2 -0.16 0.04 0.00 -0.04 3.26 3.11 2yyoA1 HIS 151 HB3 -0.15 -0.08 -0.04 -0.04 3.20 2.89 2yyoA1 HIS 151 HD2 -0.01 0.21 -0.32 -0.04 6.97 6.80 2yyoA1 HIS 151 HE1 0.24 0.01 -0.04 -0.04 7.75 7.92 2yyoA1 SER 152 H -0.62 0.30 0.18 -0.55 8.46 7.77 2yyoA1 SER 152 HA -0.41 0.16 0.79 -0.75 4.49 4.28 2yyoA1 SER 152 HB2 -0.16 -0.01 0.18 -0.04 3.95 3.92 2yyoA1 SER 152 HB3 -0.22 0.12 -0.16 -0.04 3.93 3.63 2yyoA1 LEU 153 H -0.05 0.14 0.18 -0.55 8.37 8.09 2yyoA1 LEU 153 HA 0.31 0.11 0.45 -0.75 4.35 4.46 2yyoA1 LEU 153 HB2 0.07 0.06 0.10 -0.04 1.64 1.84 2yyoA1 LEU 153 HB3 0.10 0.05 0.17 -0.04 1.64 1.92 2yyoA1 LEU 153 HG -0.00 -0.11 0.16 -0.04 1.64 1.64 2yyoA1 LEU 153 HD13 0.01 0.02 -0.22 -0.04 0.93 0.70 2yyoA1 LEU 153 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 2yyoA1 GLY 154 H 0.12 0.26 0.19 -0.55 8.43 8.45 2yyoA1 GLY 154 HA2 0.04 0.06 0.36 -0.51 4.01 3.96 2yyoA1 GLY 154 HA3 0.02 0.06 0.66 -0.51 4.01 4.24 2yyoA1 GLU 155 H 0.04 0.30 -0.28 -0.55 8.60 8.11 2yyoA1 GLU 155 HA 0.00 0.19 0.28 -0.75 4.29 4.01 2yyoA1 GLU 155 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 2yyoA1 GLU 155 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.91 2yyoA1 GLU 155 HG2 -0.06 0.12 -0.26 -0.04 2.34 2.10 2yyoA1 GLU 155 HG3 -0.11 0.15 -0.06 -0.04 2.34 2.29 2yyoA1 GLU 156 H 0.01 0.55 0.42 -0.55 8.60 9.02 2yyoA1 GLU 156 HA 0.00 0.31 0.90 -0.75 4.29 4.76 2yyoA1 GLU 156 HB2 0.02 0.07 -0.15 -0.04 2.09 1.99 2yyoA1 GLU 156 HB3 0.01 -0.11 0.08 -0.04 1.99 1.93 2yyoA1 GLU 156 HG2 -0.02 -0.06 -0.17 -0.04 2.34 2.05 2yyoA1 GLU 156 HG3 -0.02 0.12 -0.04 -0.04 2.34 2.37 2yyoA1 VAL 157 H -0.05 0.71 0.42 -0.55 8.24 8.76 2yyoA1 VAL 157 HA -0.03 0.09 1.10 -0.75 4.13 4.54 2yyoA1 VAL 157 HB -0.05 0.02 0.01 -0.04 2.12 2.07 2yyoA1 VAL 157 HG13 -0.02 -0.03 -0.27 -0.04 0.97 0.61 2yyoA1 VAL 157 HG23 -0.10 0.01 -0.19 -0.04 0.95 0.64 2yyoA1 ARG 158 H -0.09 0.48 0.37 -0.55 8.46 8.67 2yyoA1 ARG 158 HA -0.18 0.34 1.01 -0.75 4.34 4.76 2yyoA1 ARG 158 HB2 -0.09 -0.06 0.14 -0.04 1.90 1.85 2yyoA1 ARG 158 HB3 -0.30 0.04 -0.03 -0.04 1.80 1.46 2yyoA1 ARG 158 HG2 -0.07 0.02 -0.09 -0.04 1.67 1.49 2yyoA1 ARG 158 HG3 -0.04 -0.04 -0.24 -0.04 1.67 1.31 2yyoA1 ARG 158 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 2yyoA1 ARG 158 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.17 2yyoA1 LEU 159 H -0.27 0.75 0.34 -0.55 8.37 8.65 2yyoA1 LEU 159 HA -0.17 0.13 0.85 -0.75 4.35 4.41 2yyoA1 LEU 159 HB2 -0.26 0.01 0.03 -0.04 1.64 1.38 2yyoA1 LEU 159 HB3 -0.21 0.00 0.19 -0.04 1.64 1.58 2yyoA1 LEU 159 HG -0.06 -0.11 -0.16 -0.04 1.64 1.27 2yyoA1 LEU 159 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 2yyoA1 LEU 159 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.60 2yyoA1 HIS 160 H 0.01 0.78 0.36 -0.55 8.41 9.01 2yyoA1 HIS 160 HA 0.01 0.16 1.00 -0.75 4.63 5.04 2yyoA1 HIS 160 HB2 -0.00 0.00 0.26 -0.04 3.26 3.48 2yyoA1 HIS 160 HB3 0.02 -0.06 0.10 -0.04 3.20 3.22 2yyoA1 HIS 160 HD2 -0.01 -0.06 -0.22 -0.04 6.97 6.65 2yyoA1 HIS 160 HE1 -0.01 -0.01 -0.10 -0.04 7.75 7.60 2yyoA1 LEU 161 H 0.05 0.24 0.00 -0.55 8.37 8.12 2yyoA1 LEU 161 HA 0.11 0.11 0.52 -0.75 4.35 4.34 2yyoA1 LEU 161 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 2yyoA1 LEU 161 HB3 0.02 0.08 0.14 -0.04 1.64 1.83 2yyoA1 LEU 161 HG -0.02 -0.06 -0.02 -0.04 1.64 1.50 2yyoA1 LEU 161 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2yyoA1 LEU 161 HD23 -0.13 0.02 -0.01 -0.04 0.89 0.72 2yyoA1 ASN 162 H 0.10 -0.03 -0.44 -0.55 8.53 7.61 2yyoA1 ASN 162 HA 0.07 0.27 0.87 -0.75 4.76 5.22 2yyoA1 ASN 162 HB2 0.06 -0.06 0.03 -0.04 2.88 2.86 2yyoA1 ASN 162 HB3 0.05 0.01 0.15 -0.04 2.79 2.95 2yyoA1 ASN 162 HD21 0.03 0.01 -0.02 -0.04 7.03 7.00 2yyoA1 ASN 162 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.71 2yyoA1 ALA 163 H 0.10 0.30 -0.20 -0.55 8.40 8.05 2yyoA1 ALA 163 HA 0.07 -0.02 0.41 -0.75 4.34 4.05 2yyoA1 ALA 163 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.40 2yyoA1 GLU 164 H 0.12 0.12 0.17 -0.55 8.60 8.46 2yyoA1 GLU 164 HA 0.16 0.24 0.83 -0.75 4.29 4.76 2yyoA1 GLU 164 HB2 0.03 -0.04 0.07 -0.04 2.09 2.11 2yyoA1 GLU 164 HB3 0.06 0.10 -0.09 -0.04 1.99 2.02 2yyoA1 GLU 164 HG2 0.02 -0.01 -0.31 -0.04 2.34 2.00 2yyoA1 GLU 164 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 2yyoA1 LEU 165 H -0.06 0.13 0.01 -0.55 8.37 7.90 2yyoA1 LEU 165 HA -0.11 0.05 0.16 -0.75 4.35 3.69 2yyoA1 LEU 165 HB2 -0.01 0.28 0.48 -0.04 1.64 2.35 2yyoA1 LEU 165 HB3 -0.06 0.02 0.10 -0.04 1.64 1.66 2yyoA1 LEU 165 HG -0.01 -0.11 -0.57 -0.04 1.64 0.92 2yyoA1 LEU 165 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2yyoA1 LEU 165 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77