============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 4 0.840 44.523 55.286 5.028 -99.200 -91.000 TRP 7 1.040 37.705 66.688 3.694 -99.200 -91.000 TRP6 7 1.020 38.156 67.490 1.542 -99.200 -91.000 TRP 25 1.040 24.196 75.079 19.222 -99.200 -91.000 TRP6 25 1.020 23.604 76.937 17.970 -99.200 -91.000 PHE 27 1.000 32.993 76.563 19.145 -99.200 -91.000 TYR 47 0.840 34.098 81.911 6.952 -99.200 -91.000 TYR 60 0.840 16.391 74.853 21.852 -99.200 -91.000 TYR 66 0.840 17.185 72.045 17.208 -99.200 -91.000 TRP 68 1.040 18.383 70.617 12.421 -99.200 -91.000 TRP6 68 1.020 16.649 72.189 12.224 -99.200 -91.000 TYR 77 0.840 18.887 86.224 7.770 -99.200 -91.000 HIS 80 0.900 29.375 89.897 9.939 -99.200 -91.000 TYR 81 0.840 36.615 86.876 6.664 -99.200 -91.000 TYR 85 0.840 28.964 88.323 16.105 -99.200 -91.000 TYR 87 0.840 32.783 80.531 22.192 -99.200 -91.000 TYR 93 0.840 20.637 93.065 19.657 -99.200 -91.000 TYR 102 0.840 25.350 88.570 7.275 -99.200 -91.000 TYR 115 0.840 19.178 56.052 11.882 -99.200 -91.000 TYR 122 0.840 29.547 60.109 -3.166 -99.200 -91.000 PHE 140 1.000 33.056 61.483 22.682 -99.200 -91.000 TYR 143 0.840 39.881 59.192 21.971 -99.200 -91.000 PHE 148 1.000 34.965 55.998 22.403 -99.200 -91.000 HIS 158 0.900 29.777 67.310 21.864 -99.200 -91.000 TYR 165 0.840 36.804 58.071 3.893 -99.200 -91.000 TYR 169 0.840 41.027 56.504 10.804 -99.200 -91.000 TRP 176 1.040 34.055 68.852 24.467 -99.200 -91.000 TRP6 176 1.020 33.587 66.729 25.255 -99.200 -91.000 TRP 180 1.040 38.008 64.586 24.806 -99.200 -91.000 TRP6 180 1.020 37.475 64.057 22.637 -99.200 -91.000 TYR 185 0.840 41.560 67.001 14.618 -99.200 -91.000 TYR 196 0.840 20.511 52.134 16.127 -99.200 -91.000 TYR 202 0.840 27.644 55.390 10.817 -99.200 -91.000 PHE 206 1.000 20.705 68.111 8.813 -99.200 -91.000 TYR 207 0.840 25.968 67.561 2.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 9papA1 ILE 1 HA 0.02 -0.01 0.16 -0.75 4.18 3.60 9papA1 ILE 1 HB 0.11 0.07 -0.05 -0.04 1.89 1.97 9papA1 ILE 1 HG12 0.05 -0.08 -0.03 -0.04 1.49 1.39 9papA1 ILE 1 HG13 0.06 0.10 -0.21 -0.04 1.21 1.11 9papA1 ILE 1 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.86 9papA1 ILE 1 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 9papA1 PRO 2 HA 0.01 -0.00 0.43 -0.51 4.44 4.37 9papA1 PRO 2 HB2 -0.09 0.11 -0.18 -0.04 2.28 2.08 9papA1 PRO 2 HB3 -0.04 -0.03 0.12 -0.04 2.02 2.02 9papA1 PRO 2 HG2 -0.13 0.07 0.01 -0.04 2.03 1.94 9papA1 PRO 2 HG3 -0.06 0.03 0.07 -0.04 2.03 2.02 9papA1 PRO 2 HD2 0.05 0.10 0.06 -0.04 3.68 3.84 9papA1 PRO 2 HD3 -0.01 0.15 0.14 -0.04 3.65 3.89 9papA1 GLU 3 H 0.02 0.07 0.16 -0.55 8.60 8.31 9papA1 GLU 3 HA -0.01 0.13 0.35 -0.75 4.29 4.01 9papA1 GLU 3 HB2 0.02 0.03 0.13 -0.04 2.09 2.22 9papA1 GLU 3 HB3 0.09 -0.03 0.08 -0.04 1.99 2.09 9papA1 GLU 3 HG2 -0.39 -0.04 -0.08 -0.04 2.34 1.79 9papA1 GLU 3 HG3 -0.09 0.03 0.05 -0.04 2.34 2.28 9papA1 TYR 4 H 0.01 0.09 -0.03 -0.55 8.29 7.82 9papA1 TYR 4 HA -0.29 0.27 0.88 -0.75 4.56 4.67 9papA1 TYR 4 HB2 -0.12 -0.04 0.04 -0.04 3.06 2.90 9papA1 TYR 4 HB3 -0.15 0.01 -0.11 -0.04 2.98 2.69 9papA1 TYR 4 HD2 -0.02 0.01 -0.02 -0.04 7.15 7.08 9papA1 TYR 4 HE2 0.09 -0.02 -0.01 -0.04 6.85 6.86 9papA1 VAL 5 H -0.68 0.67 0.27 -0.55 8.24 7.95 9papA1 VAL 5 HA -0.44 0.19 0.83 -0.75 4.13 3.95 9papA1 VAL 5 HB -1.15 -0.10 -0.01 -0.04 2.12 0.81 9papA1 VAL 5 HG13 -0.60 0.02 -0.21 -0.04 0.97 0.14 9papA1 VAL 5 HG23 -0.34 0.03 -0.22 -0.04 0.95 0.38 9papA1 ASP 6 H -0.39 0.28 0.05 -0.55 8.40 7.79 9papA1 ASP 6 HA -0.09 0.17 0.65 -0.75 4.63 4.60 9papA1 ASP 6 HB2 -0.08 0.08 -0.04 -0.04 2.71 2.63 9papA1 ASP 6 HB3 -0.12 0.00 0.21 -0.04 2.70 2.74 9papA1 TRP 7 H 0.10 0.79 0.19 -0.55 7.97 8.50 9papA1 TRP 7 HA 0.00 0.10 0.26 -0.75 4.62 4.23 9papA1 TRP 7 HB2 0.05 0.06 0.11 -0.04 3.23 3.41 9papA1 TRP 7 HB3 0.04 0.01 -0.01 -0.04 3.23 3.22 9papA1 TRP 7 HD1 0.04 -0.09 -0.26 -0.04 7.22 6.87 9papA1 TRP 7 HE1 0.00 1.03 -0.12 -0.04 10.20 11.08 9papA1 TRP 7 HE3 0.01 -0.15 0.00 -0.04 7.59 7.41 9papA1 TRP 7 HZ2 -0.04 0.22 -0.60 -0.04 7.44 6.98 9papA1 TRP 7 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 9papA1 TRP 7 HH2 -0.02 0.04 -0.02 -0.04 7.19 7.15 9papA1 ARG 8 H 0.11 0.08 -0.40 -0.55 8.46 7.69 9papA1 ARG 8 HA 0.14 0.09 0.37 -0.75 4.34 4.18 9papA1 ARG 8 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.86 9papA1 ARG 8 HB3 0.04 0.08 0.04 -0.04 1.80 1.91 9papA1 ARG 8 HG2 0.19 0.06 -0.06 -0.04 1.67 1.81 9papA1 ARG 8 HG3 0.09 -0.06 -0.04 -0.04 1.67 1.62 9papA1 ARG 8 HD2 -0.15 0.05 -0.06 -0.04 3.22 3.01 9papA1 ARG 8 HD3 -0.79 0.02 -0.09 -0.04 3.22 2.32 9papA1 GLN 9 H -0.01 0.19 -0.14 -0.55 8.47 7.97 9papA1 GLN 9 HA -0.01 0.05 0.11 -0.75 4.36 3.75 9papA1 GLN 9 HB2 -0.09 0.15 0.10 -0.04 2.15 2.27 9papA1 GLN 9 HB3 -0.06 0.02 -0.03 -0.04 2.02 1.90 9papA1 GLN 9 HG2 -0.04 0.03 0.01 -0.04 2.40 2.35 9papA1 GLN 9 HG3 -0.05 -0.14 0.04 -0.04 2.39 2.20 9papA1 GLN 9 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.81 9papA1 GLN 9 HE22 -0.06 -0.01 -0.04 -0.04 7.69 7.54 9papA1 LYS 10 H 0.03 0.11 -0.35 -0.55 8.42 7.66 9papA1 LYS 10 HA 0.02 0.12 0.58 -0.75 4.32 4.29 9papA1 LYS 10 HB2 0.07 -0.05 0.06 -0.04 1.87 1.91 9papA1 LYS 10 HB3 0.19 0.06 0.11 -0.04 1.79 2.11 9papA1 LYS 10 HG2 -0.07 0.03 0.03 -0.04 1.46 1.41 9papA1 LYS 10 HG3 -0.13 -0.07 -0.10 -0.04 1.46 1.11 9papA1 LYS 10 HD2 -0.65 0.09 -0.03 -0.04 1.69 1.05 9papA1 LYS 10 HD3 -0.33 0.00 -0.02 -0.04 1.68 1.29 9papA1 LYS 10 HE2 -0.55 0.14 -0.33 -0.04 2.99 2.21 9papA1 LYS 10 HE3 -1.32 0.07 -0.13 -0.04 2.99 1.56 9papA1 GLY 11 H 0.09 0.41 -0.44 -0.55 8.43 7.94 9papA1 GLY 11 HA2 0.07 0.02 0.30 -0.51 4.01 3.90 9papA1 GLY 11 HA3 0.07 0.10 0.65 -0.51 4.01 4.32 9papA1 ALA 12 H 0.22 0.60 0.02 -0.55 8.40 8.70 9papA1 ALA 12 HA 0.09 0.22 0.62 -0.75 4.34 4.51 9papA1 ALA 12 HB3 0.14 -0.00 0.05 -0.04 1.41 1.56 9papA1 VAL 13 H 0.12 0.19 -0.23 -0.55 8.24 7.77 9papA1 VAL 13 HA 0.10 0.10 0.73 -0.75 4.13 4.31 9papA1 VAL 13 HB 0.17 -0.07 -0.00 -0.04 2.12 2.18 9papA1 VAL 13 HG13 0.21 0.05 -0.06 -0.04 0.97 1.13 9papA1 VAL 13 HG23 0.23 0.01 -0.43 -0.04 0.95 0.73 9papA1 THR 14 H 0.07 0.09 0.06 -0.55 8.28 7.95 9papA1 THR 14 HA 0.05 0.15 0.67 -0.75 4.39 4.51 9papA1 THR 14 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 9papA1 THR 14 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 9papA1 PRO 15 HA 0.09 0.02 0.35 -0.51 4.44 4.40 9papA1 PRO 15 HB2 0.04 -0.01 -0.07 -0.04 2.28 2.21 9papA1 PRO 15 HB3 0.05 0.03 0.06 -0.04 2.02 2.12 9papA1 PRO 15 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 9papA1 PRO 15 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 9papA1 PRO 15 HD2 0.03 0.05 0.11 -0.04 3.68 3.83 9papA1 PRO 15 HD3 0.04 0.17 0.18 -0.04 3.65 3.99 9papA1 VAL 16 H 0.07 0.08 0.15 -0.55 8.24 7.99 9papA1 VAL 16 HA -0.02 0.08 0.37 -0.75 4.13 3.80 9papA1 VAL 16 HB 0.05 -0.06 0.12 -0.04 2.12 2.19 9papA1 VAL 16 HG13 0.01 0.01 -0.32 -0.04 0.97 0.62 9papA1 VAL 16 HG23 -0.14 0.07 0.06 -0.04 0.95 0.90 9papA1 LYS 17 H -0.02 0.20 0.21 -0.55 8.42 8.25 9papA1 LYS 17 HA 0.03 0.23 0.85 -0.75 4.32 4.68 9papA1 LYS 17 HB2 0.04 -0.05 -0.16 -0.04 1.87 1.65 9papA1 LYS 17 HB3 0.12 -0.02 0.04 -0.04 1.79 1.89 9papA1 LYS 17 HG2 0.14 0.06 -0.03 -0.04 1.46 1.58 9papA1 LYS 17 HG3 0.22 -0.07 -0.05 -0.04 1.46 1.52 9papA1 LYS 17 HD2 0.08 -0.03 -0.14 -0.04 1.69 1.55 9papA1 LYS 17 HD3 0.06 0.14 -0.71 -0.04 1.68 1.13 9papA1 LYS 17 HE2 0.04 -0.10 -0.06 -0.04 2.99 2.82 9papA1 LYS 17 HE3 0.04 -0.03 -0.12 -0.04 2.99 2.84 9papA1 ASN 18 H -0.03 0.26 0.09 -0.55 8.53 8.31 9papA1 ASN 18 HA -0.10 0.15 0.55 -0.75 4.76 4.61 9papA1 ASN 18 HB2 0.01 -0.05 -0.09 -0.04 2.88 2.72 9papA1 ASN 18 HB3 0.02 0.05 0.10 -0.04 2.79 2.91 9papA1 ASN 18 HD21 -0.01 0.06 -0.05 -0.04 7.03 6.99 9papA1 ASN 18 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.66 9papA1 GLN 19 H -0.25 0.67 0.32 -0.55 8.47 8.67 9papA1 GLN 19 HA -0.65 0.01 0.54 -0.75 4.36 3.50 9papA1 GLN 19 HB2 -0.09 -0.08 0.16 -0.04 2.15 2.10 9papA1 GLN 19 HB3 -0.77 -0.08 0.17 -0.04 2.02 1.29 9papA1 GLN 19 HG2 0.02 0.09 0.23 -0.04 2.40 2.70 9papA1 GLN 19 HG3 0.01 0.33 -0.09 -0.04 2.39 2.59 9papA1 GLN 19 HE21 0.27 -0.07 0.09 -0.04 6.97 7.22 9papA1 GLN 19 HE22 0.13 0.31 0.21 -0.04 7.69 8.30 9papA1 GLY 20 H -0.04 -0.04 -0.13 -0.55 8.43 7.66 9papA1 GLY 20 HA2 -0.02 0.03 0.23 -0.51 4.01 3.75 9papA1 GLY 20 HA3 0.07 0.09 0.31 -0.51 4.01 3.97 9papA1 SER 21 H 0.02 0.15 0.12 -0.55 8.46 8.19 9papA1 SER 21 HA -0.03 0.17 0.71 -0.75 4.49 4.58 9papA1 SER 21 HB2 -0.01 0.02 0.28 -0.04 3.95 4.20 9papA1 SER 21 HB3 -0.04 -0.00 0.10 -0.04 3.93 3.95 9papA1 CYS 22 H 0.07 0.54 -0.29 -0.55 8.50 8.27 9papA1 CYS 22 HA 0.09 0.13 0.79 -0.75 4.58 4.83 9papA1 CYS 22 HB2 0.08 0.34 -0.03 -0.04 2.97 3.32 9papA1 CYS 22 HB3 0.20 0.10 0.07 -0.04 2.97 3.30 9papA1 GLY 23 H 0.14 0.70 0.24 -0.55 8.43 8.96 9papA1 GLY 23 HA2 0.17 0.09 0.69 -0.51 4.01 4.44 9papA1 GLY 23 HA3 0.17 0.11 0.36 -0.51 4.01 4.14 9papA1 SER 24 H 0.14 0.51 -0.42 -0.55 8.46 8.14 9papA1 SER 24 HA -0.12 0.27 0.49 -0.75 4.49 4.38 9papA1 SER 24 HB2 -0.09 -0.11 0.04 -0.04 3.95 3.75 9papA1 SER 24 HB3 0.15 0.01 -0.18 -0.04 3.93 3.88 9papA1 TRP 26 HA -0.07 -0.02 0.24 -0.75 4.62 4.02 9papA1 TRP 26 HB2 -0.15 -0.13 -0.49 -0.04 3.23 2.42 9papA1 TRP 26 HB3 -0.12 0.15 -0.18 -0.04 3.23 3.03 9papA1 TRP 26 HD1 -0.04 0.06 -0.12 -0.04 7.22 7.08 9papA1 TRP 26 HE1 -0.02 0.54 -0.05 -0.04 10.20 10.63 9papA1 TRP 26 HE3 -0.18 -0.03 -0.48 -0.04 7.59 6.86 9papA1 TRP 26 HZ2 -0.06 0.03 -0.01 -0.04 7.44 7.36 9papA1 TRP 26 HZ3 -0.16 0.01 -0.16 -0.04 7.13 6.78 9papA1 TRP 26 HH2 -0.12 0.32 -0.16 -0.04 7.19 7.18 9papA1 ALA 27 H -1.03 0.68 0.52 -0.55 8.40 8.02 9papA1 ALA 27 HA -0.53 0.03 0.25 -0.75 4.34 3.34 9papA1 ALA 27 HB3 -1.08 0.03 0.13 -0.04 1.41 0.45 9papA1 PHE 28 H -0.15 0.44 0.06 -0.55 8.34 8.13 9papA1 PHE 28 HA -0.21 0.03 0.26 -0.75 4.62 3.94 9papA1 PHE 28 HB2 -0.22 0.05 -0.04 -0.04 3.15 2.89 9papA1 PHE 28 HB3 -0.17 0.06 -0.12 -0.04 3.06 2.79 9papA1 PHE 28 HD2 -0.25 0.09 0.02 -0.04 7.28 7.09 9papA1 PHE 28 HE2 -0.54 0.01 -0.03 -0.04 7.38 6.78 9papA1 PHE 28 HZ -1.31 0.06 -0.05 -0.04 7.32 5.99 9papA1 SER 29 H -0.03 0.15 -0.50 -0.55 8.46 7.54 9papA1 SER 29 HA 0.00 0.06 0.18 -0.75 4.49 3.98 9papA1 SER 29 HB2 -0.04 0.11 -0.36 -0.04 3.95 3.62 9papA1 SER 29 HB3 0.01 0.11 -0.10 -0.04 3.93 3.92 9papA1 ALA 30 H -0.04 0.42 -0.20 -0.55 8.40 8.04 9papA1 ALA 30 HA 0.02 0.02 0.41 -0.75 4.34 4.03 9papA1 ALA 30 HB3 -0.04 0.02 0.07 -0.04 1.41 1.43 9papA1 VAL 31 H -0.12 0.49 -0.32 -0.55 8.24 7.75 9papA1 VAL 31 HA -0.04 -0.02 0.17 -0.75 4.13 3.48 9papA1 VAL 31 HB -0.17 0.13 0.09 -0.04 2.12 2.13 9papA1 VAL 31 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 9papA1 VAL 31 HG23 -0.16 -0.02 -0.29 -0.04 0.95 0.43 9papA1 VAL 32 H -0.01 0.46 -0.19 -0.55 8.24 7.96 9papA1 VAL 32 HA 0.03 0.00 0.36 -0.75 4.13 3.78 9papA1 VAL 32 HB 0.05 -0.02 0.08 -0.04 2.12 2.19 9papA1 VAL 32 HG13 0.03 0.02 0.04 -0.04 0.97 1.01 9papA1 VAL 32 HG23 0.06 -0.00 -0.12 -0.04 0.95 0.84 9papA1 THR 33 H 0.02 0.35 -0.28 -0.55 8.28 7.82 9papA1 THR 33 HA -0.02 0.09 0.47 -0.75 4.39 4.17 9papA1 THR 33 HB 0.06 0.10 0.17 -0.04 4.32 4.60 9papA1 THR 33 HG23 0.07 0.03 -0.09 -0.04 1.22 1.19 9papA1 ILE 34 H -0.01 0.43 -0.14 -0.55 8.25 7.99 9papA1 ILE 34 HA -0.05 0.04 0.48 -0.75 4.18 3.89 9papA1 ILE 34 HB -0.05 0.01 0.04 -0.04 1.89 1.85 9papA1 ILE 34 HG12 -0.11 -0.02 -0.09 -0.04 1.49 1.23 9papA1 ILE 34 HG13 -0.05 0.05 -0.06 -0.04 1.21 1.11 9papA1 ILE 34 HG23 -0.32 -0.01 -0.26 -0.04 0.93 0.30 9papA1 ILE 34 HD13 -0.10 -0.03 -0.22 -0.04 0.88 0.48 9papA1 GLU 35 H 0.11 0.66 0.07 -0.55 8.60 8.90 9papA1 GLU 35 HA 0.29 -0.02 0.57 -0.75 4.29 4.37 9papA1 GLU 35 HB2 0.06 0.12 0.17 -0.04 2.09 2.40 9papA1 GLU 35 HB3 0.07 0.01 0.04 -0.04 1.99 2.07 9papA1 GLU 35 HG2 0.13 0.08 0.17 -0.04 2.34 2.67 9papA1 GLU 35 HG3 0.20 0.10 0.13 -0.04 2.34 2.73 9papA1 GLY 36 H -0.01 0.46 -0.19 -0.55 8.43 8.15 9papA1 GLY 36 HA2 -0.10 0.16 0.59 -0.51 4.01 4.15 9papA1 GLY 36 HA3 -0.17 0.05 0.39 -0.51 4.01 3.77 9papA1 ILE 37 H -0.07 0.52 0.02 -0.55 8.25 8.17 9papA1 ILE 37 HA -0.13 0.08 0.55 -0.75 4.18 3.92 9papA1 ILE 37 HB -0.06 0.12 0.13 -0.04 1.89 2.03 9papA1 ILE 37 HG12 -0.00 -0.02 -0.13 -0.04 1.49 1.29 9papA1 ILE 37 HG13 -0.03 -0.07 -0.02 -0.04 1.21 1.06 9papA1 ILE 37 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.81 9papA1 ILE 37 HD13 -0.08 0.01 0.06 -0.04 0.88 0.83 9papA1 ILE 38 H 0.01 0.54 -0.15 -0.55 8.25 8.10 9papA1 ILE 38 HA 0.02 -0.01 0.40 -0.75 4.18 3.83 9papA1 ILE 38 HB 0.18 0.09 0.12 -0.04 1.89 2.25 9papA1 ILE 38 HG12 -0.04 0.24 0.06 -0.04 1.49 1.70 9papA1 ILE 38 HG13 -0.09 -0.11 -0.08 -0.04 1.21 0.90 9papA1 ILE 38 HG23 0.15 -0.00 -0.06 -0.04 0.93 0.97 9papA1 ILE 38 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 9papA1 LYS 39 H 0.03 0.45 -0.20 -0.55 8.42 8.15 9papA1 LYS 39 HA 0.04 0.02 0.36 -0.75 4.32 3.99 9papA1 LYS 39 HB2 0.04 -0.06 -0.02 -0.04 1.87 1.80 9papA1 LYS 39 HB3 0.01 0.15 0.20 -0.04 1.79 2.10 9papA1 LYS 39 HG2 0.07 0.06 -0.19 -0.04 1.46 1.35 9papA1 LYS 39 HG3 0.05 0.00 -0.39 -0.04 1.46 1.09 9papA1 LYS 39 HD2 0.05 -0.24 -0.37 -0.04 1.69 1.09 9papA1 LYS 39 HD3 0.05 -0.06 -0.34 -0.04 1.68 1.28 9papA1 LYS 39 HE2 0.08 0.09 -0.13 -0.04 2.99 2.99 9papA1 LYS 39 HE3 0.07 -0.06 -0.07 -0.04 2.99 2.88 9papA1 ILE 40 H -0.07 0.52 -0.09 -0.55 8.25 8.06 9papA1 ILE 40 HA 0.02 0.00 0.38 -0.75 4.18 3.83 9papA1 ILE 40 HB -0.13 -0.01 0.21 -0.04 1.89 1.91 9papA1 ILE 40 HG12 -0.18 -0.05 0.07 -0.04 1.49 1.29 9papA1 ILE 40 HG13 -0.30 0.06 0.13 -0.04 1.21 1.06 9papA1 ILE 40 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 9papA1 ILE 40 HD13 -0.90 0.03 0.09 -0.04 0.88 0.05 9papA1 ARG 41 H -0.01 0.63 -0.09 -0.55 8.46 8.43 9papA1 ARG 41 HA 0.01 0.13 0.88 -0.75 4.34 4.61 9papA1 ARG 41 HB2 -0.00 0.05 0.11 -0.04 1.90 2.01 9papA1 ARG 41 HB3 0.00 -0.11 0.01 -0.04 1.80 1.66 9papA1 ARG 41 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.55 9papA1 ARG 41 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.59 9papA1 ARG 41 HD2 0.00 -0.15 -0.02 -0.04 3.22 3.01 9papA1 ARG 41 HD3 0.01 0.00 0.07 -0.04 3.22 3.26 9papA1 THR 42 H 0.03 0.59 0.01 -0.55 8.28 8.36 9papA1 THR 42 HA 0.03 0.14 0.88 -0.75 4.39 4.69 9papA1 THR 42 HB 0.05 -0.07 0.05 -0.04 4.32 4.31 9papA1 THR 42 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.16 9papA1 GLY 43 H 0.03 0.50 0.10 -0.55 8.43 8.53 9papA1 GLY 43 HA2 0.04 0.11 0.38 -0.51 4.01 4.03 9papA1 GLY 43 HA3 0.04 0.03 0.46 -0.51 4.01 4.03 9papA1 ASN 44 H 0.05 0.11 -0.23 -0.55 8.53 7.92 9papA1 ASN 44 HA 0.03 0.15 0.81 -0.75 4.76 5.00 9papA1 ASN 44 HB2 0.08 -0.03 -0.05 -0.04 2.88 2.85 9papA1 ASN 44 HB3 0.06 -0.03 -0.21 -0.04 2.79 2.56 9papA1 ASN 44 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 9papA1 ASN 44 HD22 0.03 0.04 -0.00 -0.04 7.74 7.76 9papA1 LEU 45 H 0.02 0.17 0.11 -0.55 8.37 8.12 9papA1 LEU 45 HA 0.04 0.20 0.70 -0.75 4.35 4.53 9papA1 LEU 45 HB2 0.03 0.19 0.05 -0.04 1.64 1.87 9papA1 LEU 45 HB3 0.01 -0.08 0.15 -0.04 1.64 1.68 9papA1 LEU 45 HG 0.01 -0.09 -0.32 -0.04 1.64 1.20 9papA1 LEU 45 HD13 0.05 0.03 -0.21 -0.04 0.93 0.75 9papA1 LEU 45 HD23 0.03 0.07 -0.12 -0.04 0.89 0.83 9papA1 ASN 46 H 0.00 0.28 0.18 -0.55 8.53 8.44 9papA1 ASN 46 HA -0.15 0.18 0.85 -0.75 4.76 4.88 9papA1 ASN 46 HB2 -0.43 -0.01 -0.16 -0.04 2.88 2.23 9papA1 ASN 46 HB3 -0.27 -0.04 0.01 -0.04 2.79 2.45 9papA1 ASN 46 HD21 -0.03 0.02 -0.16 -0.04 7.03 6.82 9papA1 ASN 46 HD22 -0.21 -0.02 -0.01 -0.04 7.74 7.46 9papA1 GLN 47 H -0.22 0.14 0.17 -0.55 8.47 8.02 9papA1 GLN 47 HA -0.13 0.23 0.95 -0.75 4.36 4.66 9papA1 GLN 47 HB2 -0.07 -0.11 0.11 -0.04 2.15 2.03 9papA1 GLN 47 HB3 -0.04 0.05 0.05 -0.04 2.02 2.04 9papA1 GLN 47 HG2 -0.03 0.07 -0.02 -0.04 2.40 2.39 9papA1 GLN 47 HG3 -0.07 -0.01 -0.14 -0.04 2.39 2.13 9papA1 GLN 47 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.93 9papA1 GLN 47 HE22 -0.03 -0.10 -0.00 -0.04 7.69 7.51 9papA1 TYR 48 H 0.02 0.23 0.14 -0.55 8.29 8.13 9papA1 TYR 48 HA 0.08 0.14 0.86 -0.75 4.56 4.89 9papA1 TYR 48 HB2 -0.03 0.02 -0.03 -0.04 3.06 2.98 9papA1 TYR 48 HB3 -0.04 0.00 -0.03 -0.04 2.98 2.87 9papA1 TYR 48 HD2 -0.01 0.05 -0.36 -0.04 7.15 6.79 9papA1 TYR 48 HE2 -0.10 0.06 -0.21 -0.04 6.85 6.56 9papA1 SER 49 H 0.14 0.45 0.11 -0.55 8.46 8.61 9papA1 SER 49 HA -0.06 0.03 0.39 -0.75 4.49 4.10 9papA1 SER 49 HB2 0.08 0.18 -0.22 -0.04 3.95 3.95 9papA1 SER 49 HB3 -0.04 -0.03 0.10 -0.04 3.93 3.92 9papA1 GLU 50 H -0.26 0.25 0.23 -0.55 8.60 8.28 9papA1 GLU 50 HA -0.42 0.14 0.27 -0.75 4.29 3.52 9papA1 GLU 50 HB2 -0.81 0.01 0.07 -0.04 2.09 1.31 9papA1 GLU 50 HB3 -0.99 -0.04 -0.04 -0.04 1.99 0.88 9papA1 GLU 50 HG2 -2.34 -0.04 -0.09 -0.04 2.34 -0.17 9papA1 GLU 50 HG3 -0.69 0.07 -0.15 -0.04 2.34 1.53 9papA1 GLN 51 H -0.13 0.21 -0.08 -0.55 8.47 7.92 9papA1 GLN 51 HA 0.02 0.00 0.22 -0.75 4.36 3.85 9papA1 GLN 51 HB2 0.15 -0.13 -0.00 -0.04 2.15 2.13 9papA1 GLN 51 HB3 -0.03 0.24 -0.08 -0.04 2.02 2.11 9papA1 GLN 51 HG2 0.24 0.24 -0.04 -0.04 2.40 2.79 9papA1 GLN 51 HG3 0.10 -0.05 -0.11 -0.04 2.39 2.29 9papA1 GLN 51 HE21 -0.01 0.57 0.13 -0.04 6.97 7.62 9papA1 GLN 51 HE22 0.08 -0.04 0.04 -0.04 7.69 7.73 9papA1 GLU 52 H -0.47 0.11 -0.46 -0.55 8.60 7.23 9papA1 GLU 52 HA -0.80 0.04 0.18 -0.75 4.29 2.96 9papA1 GLU 52 HB2 -0.91 0.04 0.05 -0.04 2.09 1.22 9papA1 GLU 52 HB3 -0.29 0.19 0.11 -0.04 1.99 1.96 9papA1 GLU 52 HG2 -0.07 0.08 -0.10 -0.04 2.34 2.21 9papA1 GLU 52 HG3 -0.07 -0.09 0.05 -0.04 2.34 2.18 9papA1 LEU 53 H -0.25 0.29 -0.25 -0.55 8.37 7.62 9papA1 LEU 53 HA -0.04 0.06 0.41 -0.75 4.35 4.02 9papA1 LEU 53 HB2 -0.35 0.06 0.10 -0.04 1.64 1.41 9papA1 LEU 53 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.49 9papA1 LEU 53 HG -0.16 0.06 0.04 -0.04 1.64 1.53 9papA1 LEU 53 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.65 9papA1 LEU 53 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 9papA1 LEU 54 H -0.23 0.50 -0.06 -0.55 8.37 8.03 9papA1 LEU 54 HA 0.17 -0.00 0.43 -0.75 4.35 4.19 9papA1 LEU 54 HB2 -0.08 0.04 0.12 -0.04 1.64 1.67 9papA1 LEU 54 HB3 0.03 0.07 -0.03 -0.04 1.64 1.67 9papA1 LEU 54 HG -0.04 -0.02 -0.10 -0.04 1.64 1.44 9papA1 LEU 54 HD13 0.12 -0.01 -0.25 -0.04 0.93 0.75 9papA1 LEU 54 HD23 0.26 0.01 -0.21 -0.04 0.89 0.91 9papA1 ASP 55 H -0.03 0.52 -0.19 -0.55 8.40 8.15 9papA1 ASP 55 HA 0.05 0.05 0.22 -0.75 4.63 4.19 9papA1 ASP 55 HB2 0.04 -0.01 0.01 -0.04 2.71 2.71 9papA1 ASP 55 HB3 0.04 0.01 -0.45 -0.04 2.70 2.26 9papA1 CYS 56 H -0.00 0.28 -0.22 -0.55 8.50 8.00 9papA1 CYS 56 HA -0.06 0.16 0.76 -0.75 4.58 4.68 9papA1 CYS 56 HB2 -0.03 0.07 0.07 -0.04 2.97 3.03 9papA1 CYS 56 HB3 -0.08 -0.05 0.13 -0.04 2.97 2.93 9papA1 ASP 57 H 0.10 0.68 -0.02 -0.55 8.40 8.62 9papA1 ASP 57 HA -0.03 0.06 0.63 -0.75 4.63 4.54 9papA1 ASP 57 HB2 0.12 0.00 0.05 -0.04 2.71 2.85 9papA1 ASP 57 HB3 0.20 0.07 0.14 -0.04 2.70 3.07 9papA1 ARG 58 H -0.06 0.24 0.22 -0.55 8.46 8.30 9papA1 ARG 58 HA -0.09 0.29 0.50 -0.75 4.34 4.28 9papA1 ARG 58 HB2 -0.04 -0.01 0.14 -0.04 1.90 1.94 9papA1 ARG 58 HB3 -0.04 0.00 0.16 -0.04 1.80 1.89 9papA1 ARG 58 HG2 -0.05 0.03 -0.31 -0.04 1.67 1.30 9papA1 ARG 58 HG3 -0.04 -0.04 -0.01 -0.04 1.67 1.55 9papA1 ARG 58 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 9papA1 ARG 58 HD3 -0.02 0.07 -0.21 -0.04 3.22 3.02 9papA1 ARG 59 H -0.17 -0.02 -0.23 -0.55 8.46 7.49 9papA1 ARG 59 HA -0.13 0.11 0.28 -0.75 4.34 3.85 9papA1 ARG 59 HB2 -0.23 -0.08 -0.04 -0.04 1.90 1.51 9papA1 ARG 59 HB3 -0.34 -0.04 -0.33 -0.04 1.80 1.05 9papA1 ARG 59 HG2 -0.11 0.01 -0.01 -0.04 1.67 1.51 9papA1 ARG 59 HG3 -0.07 0.04 -0.02 -0.04 1.67 1.59 9papA1 ARG 59 HD2 0.08 -0.00 -0.03 -0.04 3.22 3.23 9papA1 ARG 59 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.19 9papA1 SER 60 H -0.42 0.08 -0.35 -0.55 8.46 7.21 9papA1 SER 60 HA -1.21 0.06 0.71 -0.75 4.49 3.30 9papA1 SER 60 HB2 -0.96 0.21 0.03 -0.04 3.95 3.19 9papA1 SER 60 HB3 -1.91 0.00 0.18 -0.04 3.93 2.16 9papA1 TYR 61 H -0.79 0.53 0.28 -0.55 8.29 7.76 9papA1 TYR 61 HA -0.11 0.27 0.66 -0.75 4.56 4.62 9papA1 TYR 61 HB2 -0.17 0.11 -0.25 -0.04 3.06 2.71 9papA1 TYR 61 HB3 -0.08 -0.06 0.06 -0.04 2.98 2.86 9papA1 TYR 61 HD2 -0.24 0.02 -0.34 -0.04 7.15 6.56 9papA1 TYR 61 HE2 -0.17 -0.02 -0.10 -0.04 6.85 6.51 9papA1 GLY 62 H 0.03 0.21 -0.09 -0.55 8.43 8.04 9papA1 GLY 62 HA2 0.36 0.12 0.30 -0.51 4.01 4.28 9papA1 GLY 62 HA3 0.17 -0.02 0.42 -0.51 4.01 4.08 9papA1 CYS 63 H 0.15 0.17 0.21 -0.55 8.50 8.48 9papA1 CYS 63 HA 0.21 0.00 0.32 -0.75 4.58 4.36 9papA1 CYS 63 HB2 0.09 0.06 0.21 -0.04 2.97 3.29 9papA1 CYS 63 HB3 0.09 0.06 0.27 -0.04 2.97 3.35 9papA1 ASN 64 H 0.17 0.41 -0.58 -0.55 8.53 7.98 9papA1 ASN 64 HA 0.07 0.06 0.53 -0.75 4.76 4.67 9papA1 ASN 64 HB2 0.09 0.44 0.18 -0.04 2.88 3.55 9papA1 ASN 64 HB3 -0.00 -0.06 0.19 -0.04 2.79 2.87 9papA1 ASN 64 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 9papA1 ASN 64 HD22 0.02 0.02 0.02 -0.04 7.74 7.75 9papA1 GLY 65 H 0.27 0.41 -0.22 -0.55 8.43 8.35 9papA1 GLY 65 HA2 0.20 0.05 0.39 -0.51 4.01 4.14 9papA1 GLY 65 HA3 0.01 0.15 0.84 -0.51 4.01 4.51 9papA1 GLY 66 H -0.44 0.36 0.23 -0.55 8.43 8.04 9papA1 GLY 66 HA2 -1.39 0.09 0.46 -0.51 4.01 2.66 9papA1 GLY 66 HA3 -2.48 0.02 0.28 -0.51 4.01 1.31 9papA1 TYR 67 H -1.05 0.17 0.08 -0.55 8.29 6.94 9papA1 TYR 67 HA -0.35 0.32 0.89 -0.75 4.56 4.68 9papA1 TYR 67 HB2 -1.65 -0.15 0.08 -0.04 3.06 1.30 9papA1 TYR 67 HB3 -2.02 0.02 0.00 -0.04 2.98 0.93 9papA1 TYR 67 HD2 -0.37 -0.03 -0.06 -0.04 7.15 6.65 9papA1 TYR 67 HE2 -0.12 0.18 0.03 -0.04 6.85 6.90 9papA1 PRO 68 HA 0.11 0.14 0.28 -0.51 4.44 4.46 9papA1 PRO 68 HB2 0.16 0.06 0.06 -0.04 2.28 2.52 9papA1 PRO 68 HB3 0.10 0.07 0.06 -0.04 2.02 2.21 9papA1 PRO 68 HG2 0.15 0.12 0.02 -0.04 2.03 2.29 9papA1 PRO 68 HG3 0.15 0.05 0.07 -0.04 2.03 2.25 9papA1 PRO 68 HD2 0.17 0.13 0.16 -0.04 3.68 4.11 9papA1 PRO 68 HD3 0.05 0.28 0.18 -0.04 3.65 4.12 9papA1 TRP 69 H -0.18 0.16 -0.25 -0.55 7.97 7.16 9papA1 TRP 69 HA -0.52 0.08 0.14 -0.75 4.62 3.57 9papA1 TRP 69 HB2 -1.24 0.07 -0.01 -0.04 3.23 2.01 9papA1 TRP 69 HB3 -2.09 0.05 -0.02 -0.04 3.23 1.13 9papA1 TRP 69 HD1 0.04 0.05 -0.03 -0.04 7.22 7.23 9papA1 TRP 69 HE1 -0.07 0.06 -0.03 -0.04 10.20 10.12 9papA1 TRP 69 HE3 -0.29 -0.01 -0.50 -0.04 7.59 6.75 9papA1 TRP 69 HZ2 -0.93 0.05 -0.04 -0.04 7.44 6.49 9papA1 TRP 69 HZ3 -0.20 0.02 -0.11 -0.04 7.13 6.80 9papA1 TRP 69 HH2 -0.36 0.05 -0.05 -0.04 7.19 6.79 9papA1 SER 70 H -1.14 0.14 -0.36 -0.55 8.46 6.56 9papA1 SER 70 HA -0.23 0.09 0.27 -0.75 4.49 3.87 9papA1 SER 70 HB2 -1.81 0.03 -0.00 -0.04 3.95 2.13 9papA1 SER 70 HB3 -0.80 0.12 0.11 -0.04 3.93 3.32 9papA1 ALA 71 H -0.16 0.48 -0.12 -0.55 8.40 8.05 9papA1 ALA 71 HA 0.03 0.02 0.39 -0.75 4.34 4.03 9papA1 ALA 71 HB3 0.15 0.03 0.04 -0.04 1.41 1.59 9papA1 LEU 72 H -0.06 0.50 -0.24 -0.55 8.37 8.03 9papA1 LEU 72 HA -0.04 0.00 0.21 -0.75 4.35 3.76 9papA1 LEU 72 HB2 -0.04 0.06 0.01 -0.04 1.64 1.63 9papA1 LEU 72 HB3 -0.02 0.00 -0.09 -0.04 1.64 1.49 9papA1 LEU 72 HG 0.01 0.07 -0.07 -0.04 1.64 1.61 9papA1 LEU 72 HD13 0.08 -0.01 -0.26 -0.04 0.93 0.70 9papA1 LEU 72 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.80 9papA1 GLN 73 H -0.03 0.39 -0.27 -0.55 8.47 8.01 9papA1 GLN 73 HA -0.03 0.02 0.34 -0.75 4.36 3.93 9papA1 GLN 73 HB2 0.05 0.01 0.08 -0.04 2.15 2.24 9papA1 GLN 73 HB3 0.02 0.07 0.21 -0.04 2.02 2.27 9papA1 GLN 73 HG2 -0.01 0.01 -0.16 -0.04 2.40 2.20 9papA1 GLN 73 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.34 9papA1 GLN 73 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.93 9papA1 GLN 73 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 9papA1 LEU 74 H -0.03 0.47 -0.23 -0.55 8.37 8.02 9papA1 LEU 74 HA 0.04 -0.01 0.29 -0.75 4.35 3.91 9papA1 LEU 74 HB2 -0.01 0.11 0.19 -0.04 1.64 1.89 9papA1 LEU 74 HB3 -0.00 0.04 -0.09 -0.04 1.64 1.54 9papA1 LEU 74 HG 0.01 -0.07 -0.02 -0.04 1.64 1.52 9papA1 LEU 74 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 9papA1 LEU 74 HD23 0.20 -0.00 0.03 -0.04 0.89 1.09 9papA1 VAL 75 H -0.07 0.44 -0.20 -0.55 8.24 7.86 9papA1 VAL 75 HA -0.16 0.06 0.48 -0.75 4.13 3.76 9papA1 VAL 75 HB -0.11 0.11 0.05 -0.04 2.12 2.13 9papA1 VAL 75 HG13 -0.19 -0.04 -0.19 -0.04 0.97 0.51 9papA1 VAL 75 HG23 -0.11 0.05 -0.09 -0.04 0.95 0.76 9papA1 ALA 76 H -0.09 0.44 -0.22 -0.55 8.40 7.98 9papA1 ALA 76 HA -0.11 0.08 0.52 -0.75 4.34 4.08 9papA1 ALA 76 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 9papA1 GLN 77 H -0.16 0.24 -0.20 -0.55 8.47 7.81 9papA1 GLN 77 HA -0.28 0.07 0.48 -0.75 4.36 3.88 9papA1 GLN 77 HB2 -0.29 0.01 0.16 -0.04 2.15 1.99 9papA1 GLN 77 HB3 -0.86 -0.05 -0.04 -0.04 2.02 1.03 9papA1 GLN 77 HG2 -0.23 -0.02 -0.01 -0.04 2.40 2.10 9papA1 GLN 77 HG3 -0.15 0.05 -0.04 -0.04 2.39 2.20 9papA1 GLN 77 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.81 9papA1 GLN 77 HE22 -0.09 0.01 -0.03 -0.04 7.69 7.53 9papA1 TYR 78 H -0.17 0.61 0.17 -0.55 8.29 8.34 9papA1 TYR 78 HA -0.21 0.20 1.01 -0.75 4.56 4.80 9papA1 TYR 78 HB2 -0.31 0.09 0.14 -0.04 3.06 2.94 9papA1 TYR 78 HB3 -0.47 -0.07 -0.09 -0.04 2.98 2.31 9papA1 TYR 78 HD2 -0.04 0.04 0.04 -0.04 7.15 7.15 9papA1 TYR 78 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 9papA1 GLY 79 H -0.30 0.14 0.31 -0.55 8.43 8.03 9papA1 GLY 79 HA2 -0.29 0.18 0.51 -0.51 4.01 3.89 9papA1 GLY 79 HA3 -0.51 0.16 0.86 -0.51 4.01 4.01 9papA1 ILE 80 H -0.22 0.54 0.37 -0.55 8.25 8.39 9papA1 ILE 80 HA -0.02 0.10 0.75 -0.75 4.18 4.25 9papA1 ILE 80 HB -0.17 0.04 -0.18 -0.04 1.89 1.54 9papA1 ILE 80 HG12 0.04 0.02 0.06 -0.04 1.49 1.57 9papA1 ILE 80 HG13 -0.04 -0.03 0.16 -0.04 1.21 1.26 9papA1 ILE 80 HG23 -0.41 0.02 -0.13 -0.04 0.93 0.36 9papA1 ILE 80 HD13 -0.10 0.03 -0.09 -0.04 0.88 0.67 9papA1 HIS 81 H 0.21 0.12 0.14 -0.55 8.41 8.34 9papA1 HIS 81 HA 0.02 0.07 0.77 -0.75 4.63 4.74 9papA1 HIS 81 HB2 0.20 -0.10 0.05 -0.04 3.26 3.37 9papA1 HIS 81 HB3 0.17 0.11 -0.04 -0.04 3.20 3.39 9papA1 HIS 81 HD2 -0.01 0.03 -0.07 -0.04 6.97 6.88 9papA1 HIS 81 HE1 -0.32 0.15 -0.09 -0.04 7.75 7.46 9papA1 TYR 82 H 0.02 0.21 0.17 -0.55 8.29 8.13 9papA1 TYR 82 HA 0.08 0.21 0.59 -0.75 4.56 4.69 9papA1 TYR 82 HB2 0.08 -0.05 0.11 -0.04 3.06 3.16 9papA1 TYR 82 HB3 -0.01 -0.07 0.15 -0.04 2.98 3.00 9papA1 TYR 82 HD2 -0.14 0.08 0.05 -0.04 7.15 7.10 9papA1 TYR 82 HE2 0.02 0.05 -0.03 -0.04 6.85 6.85 9papA1 ARG 83 H 0.11 0.67 0.07 -0.55 8.46 8.76 9papA1 ARG 83 HA 0.09 0.04 0.04 -0.75 4.34 3.77 9papA1 ARG 83 HB2 0.01 0.03 -0.36 -0.04 1.90 1.54 9papA1 ARG 83 HB3 0.02 0.01 -0.14 -0.04 1.80 1.65 9papA1 ARG 83 HG2 0.05 0.00 -0.19 -0.04 1.67 1.49 9papA1 ARG 83 HG3 0.01 -0.11 -0.06 -0.04 1.67 1.47 9papA1 ARG 83 HD2 -0.02 0.06 -0.04 -0.04 3.22 3.18 9papA1 ARG 83 HD3 0.02 0.04 -0.07 -0.04 3.22 3.17 9papA1 ASN 84 H 0.08 0.10 -0.19 -0.55 8.53 7.97 9papA1 ASN 84 HA 0.05 0.08 0.39 -0.75 4.76 4.52 9papA1 ASN 84 HB2 0.04 -0.08 0.05 -0.04 2.88 2.85 9papA1 ASN 84 HB3 0.09 0.09 -0.13 -0.04 2.79 2.79 9papA1 ASN 84 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 9papA1 ASN 84 HD22 0.01 0.03 -0.09 -0.04 7.74 7.65 9papA1 THR 85 H 0.18 0.12 -0.46 -0.55 8.28 7.58 9papA1 THR 85 HA 0.04 0.14 0.50 -0.75 4.39 4.32 9papA1 THR 85 HB 0.03 0.11 0.08 -0.04 4.32 4.49 9papA1 THR 85 HG23 0.21 -0.03 -0.01 -0.04 1.22 1.36 9papA1 TYR 86 H 0.19 0.14 -0.57 -0.55 8.29 7.50 9papA1 TYR 86 HA -0.01 0.17 0.55 -0.75 4.56 4.52 9papA1 TYR 86 HB2 -0.04 0.05 -0.33 -0.04 3.06 2.70 9papA1 TYR 86 HB3 0.06 -0.12 0.05 -0.04 2.98 2.93 9papA1 TYR 86 HD2 0.00 0.11 -0.19 -0.04 7.15 7.03 9papA1 TYR 86 HE2 0.02 -0.04 -0.17 -0.04 6.85 6.61 9papA1 PRO 87 HA 0.13 0.03 0.36 -0.51 4.44 4.45 9papA1 PRO 87 HB2 0.08 0.05 -0.02 -0.04 2.28 2.35 9papA1 PRO 87 HB3 0.08 0.05 0.07 -0.04 2.02 2.18 9papA1 PRO 87 HG2 0.06 -0.01 -0.06 -0.04 2.03 1.98 9papA1 PRO 87 HG3 0.04 0.08 -0.02 -0.04 2.03 2.09 9papA1 PRO 87 HD2 0.07 0.09 -0.02 -0.04 3.68 3.78 9papA1 PRO 87 HD3 0.07 0.24 -0.38 -0.04 3.65 3.54 9papA1 TYR 88 H 0.21 0.13 0.16 -0.55 8.29 8.24 9papA1 TYR 88 HA 0.02 -0.08 0.48 -0.75 4.56 4.22 9papA1 TYR 88 HB2 0.02 -0.06 0.14 -0.04 3.06 3.12 9papA1 TYR 88 HB3 0.08 0.08 0.12 -0.04 2.98 3.22 9papA1 TYR 88 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.10 9papA1 TYR 88 HE2 0.08 0.07 -0.07 -0.04 6.85 6.89 9papA1 GLU 89 H -0.37 0.00 0.23 -0.55 8.60 7.91 9papA1 GLU 89 HA -0.20 0.26 0.90 -0.75 4.29 4.49 9papA1 GLU 89 HB2 -0.12 0.00 -0.01 -0.04 2.09 1.92 9papA1 GLU 89 HB3 -0.09 0.04 0.04 -0.04 1.99 1.94 9papA1 GLU 89 HG2 -0.02 0.07 -0.27 -0.04 2.34 2.08 9papA1 GLU 89 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 9papA1 GLY 90 H -1.16 -0.04 0.12 -0.55 8.43 6.80 9papA1 GLY 90 HA2 -0.32 -0.01 0.27 -0.51 4.01 3.44 9papA1 GLY 90 HA3 -0.27 0.12 0.24 -0.51 4.01 3.59 9papA1 VAL 91 H -0.16 0.10 -0.20 -0.55 8.24 7.44 9papA1 VAL 91 HA 0.00 0.11 0.66 -0.75 4.13 4.15 9papA1 VAL 91 HB -0.04 -0.05 -0.14 -0.04 2.12 1.84 9papA1 VAL 91 HG13 0.01 0.00 -0.28 -0.04 0.97 0.66 9papA1 VAL 91 HG23 -0.03 0.04 -0.18 -0.04 0.95 0.74 9papA1 GLN 92 H 0.05 0.12 0.11 -0.55 8.47 8.20 9papA1 GLN 92 HA 0.06 0.02 0.44 -0.75 4.36 4.12 9papA1 GLN 92 HB2 0.10 -0.14 0.06 -0.04 2.15 2.13 9papA1 GLN 92 HB3 0.07 -0.02 0.11 -0.04 2.02 2.14 9papA1 GLN 92 HG2 0.06 0.05 -0.29 -0.04 2.40 2.18 9papA1 GLN 92 HG3 0.07 0.04 -0.06 -0.04 2.39 2.40 9papA1 GLN 92 HE21 0.06 0.03 -0.07 -0.04 6.97 6.95 9papA1 GLN 92 HE22 0.06 -0.07 -0.04 -0.04 7.69 7.61 9papA1 ARG 93 H 0.07 0.14 0.12 -0.55 8.46 8.23 9papA1 ARG 93 HA 0.08 0.16 0.76 -0.75 4.34 4.58 9papA1 ARG 93 HB2 0.10 0.01 0.01 -0.04 1.90 1.97 9papA1 ARG 93 HB3 0.11 -0.10 0.15 -0.04 1.80 1.91 9papA1 ARG 93 HG2 0.05 -0.00 -0.08 -0.04 1.67 1.60 9papA1 ARG 93 HG3 0.05 -0.01 -0.03 -0.04 1.67 1.64 9papA1 ARG 93 HD2 0.04 0.05 -0.13 -0.04 3.22 3.13 9papA1 ARG 93 HD3 0.03 -0.01 -0.63 -0.04 3.22 2.56 9papA1 TYR 94 H 0.20 0.08 0.11 -0.55 8.29 8.14 9papA1 TYR 94 HA 0.03 0.06 0.43 -0.75 4.56 4.33 9papA1 TYR 94 HB2 0.01 0.01 0.09 -0.04 3.06 3.12 9papA1 TYR 94 HB3 0.00 -0.01 0.03 -0.04 2.98 2.96 9papA1 TYR 94 HD2 0.00 -0.04 -0.15 -0.04 7.15 6.92 9papA1 TYR 94 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 9papA1 CYS 95 H -0.65 0.16 0.14 -0.55 8.50 7.60 9papA1 CYS 95 HA 0.01 0.02 0.53 -0.75 4.58 4.39 9papA1 CYS 95 HB2 -0.14 0.22 -0.10 -0.04 2.97 2.91 9papA1 CYS 95 HB3 -0.33 -0.00 0.19 -0.04 2.97 2.78 9papA1 ARG 96 H 0.24 0.17 0.07 -0.55 8.46 8.39 9papA1 ARG 96 HA 0.09 0.16 0.60 -0.75 4.34 4.44 9papA1 ARG 96 HB2 -0.36 0.03 -0.04 -0.04 1.90 1.48 9papA1 ARG 96 HB3 -0.18 0.03 0.06 -0.04 1.80 1.66 9papA1 ARG 96 HG2 0.14 -0.00 -0.15 -0.04 1.67 1.62 9papA1 ARG 96 HG3 0.18 0.10 -0.43 -0.04 1.67 1.49 9papA1 ARG 96 HD2 -0.16 0.03 -0.05 -0.04 3.22 2.99 9papA1 ARG 96 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 9papA1 SER 97 H 0.15 0.10 -0.21 -0.55 8.46 7.96 9papA1 SER 97 HA 0.31 0.07 0.30 -0.75 4.49 4.41 9papA1 SER 97 HB2 0.10 -0.05 -0.04 -0.04 3.95 3.92 9papA1 SER 97 HB3 0.17 0.12 -0.18 -0.04 3.93 4.01 9papA1 ARG 98 H 0.03 0.00 -0.27 -0.55 8.46 7.67 9papA1 ARG 98 HA -0.03 0.09 0.36 -0.75 4.34 4.01 9papA1 ARG 98 HB2 0.03 0.04 -0.02 -0.04 1.90 1.91 9papA1 ARG 98 HB3 0.02 0.04 0.04 -0.04 1.80 1.86 9papA1 ARG 98 HG2 0.00 0.06 -0.00 -0.04 1.67 1.69 9papA1 ARG 98 HG3 0.02 0.00 -0.00 -0.04 1.67 1.64 9papA1 ARG 98 HD2 -0.02 0.31 0.02 -0.04 3.22 3.49 9papA1 ARG 98 HD3 0.05 -0.40 -0.12 -0.04 3.22 2.71 9papA1 GLU 99 H -0.02 0.12 -0.36 -0.55 8.60 7.79 9papA1 GLU 99 HA -0.04 0.07 0.40 -0.75 4.29 3.97 9papA1 GLU 99 HB2 -0.09 0.17 -0.00 -0.04 2.09 2.12 9papA1 GLU 99 HB3 -0.07 -0.02 0.14 -0.04 1.99 2.01 9papA1 GLU 99 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 9papA1 GLU 99 HG3 0.03 -0.07 0.02 -0.04 2.34 2.27 9papA1 LYS 100 H -0.12 0.60 -0.42 -0.55 8.42 7.92 9papA1 LYS 100 HA -0.18 0.14 0.79 -0.75 4.32 4.32 9papA1 LYS 100 HB2 -0.97 0.14 -0.05 -0.04 1.87 0.95 9papA1 LYS 100 HB3 -0.59 -0.08 0.09 -0.04 1.79 1.17 9papA1 LYS 100 HG2 -0.40 0.12 -0.11 -0.04 1.46 1.03 9papA1 LYS 100 HG3 -0.48 -0.14 -0.11 -0.04 1.46 0.68 9papA1 LYS 100 HD2 -0.27 0.18 0.05 -0.04 1.69 1.61 9papA1 LYS 100 HD3 -0.26 0.04 -0.14 -0.04 1.68 1.28 9papA1 LYS 100 HE2 -0.48 -0.06 -0.07 -0.04 2.99 2.34 9papA1 LYS 100 HE3 -1.20 -0.15 -0.06 -0.04 2.99 1.54 9papA1 GLY 101 H -0.05 0.16 -0.13 -0.55 8.43 7.86 9papA1 GLY 101 HA2 -0.01 -0.03 0.25 -0.51 4.01 3.71 9papA1 GLY 101 HA3 0.02 0.15 0.48 -0.51 4.01 4.15 9papA1 PRO 102 HA -0.13 -0.03 0.48 -0.51 4.44 4.24 9papA1 PRO 102 HB2 -0.00 0.15 -0.15 -0.04 2.28 2.24 9papA1 PRO 102 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 9papA1 PRO 102 HG2 0.02 0.03 0.05 -0.04 2.03 2.08 9papA1 PRO 102 HG3 0.00 -0.01 0.10 -0.04 2.03 2.08 9papA1 PRO 102 HD2 0.05 0.15 0.14 -0.04 3.68 3.97 9papA1 PRO 102 HD3 0.02 0.06 0.24 -0.04 3.65 3.93 9papA1 TYR 103 H -0.10 0.08 0.13 -0.55 8.29 7.85 9papA1 TYR 103 HA -0.70 -0.06 0.10 -0.75 4.56 3.14 9papA1 TYR 103 HB2 -0.13 0.03 0.06 -0.04 3.06 2.99 9papA1 TYR 103 HB3 -0.21 -0.03 0.02 -0.04 2.98 2.72 9papA1 TYR 103 HD2 -0.25 -0.10 -0.20 -0.04 7.15 6.57 9papA1 TYR 103 HE2 0.03 -0.08 -0.14 -0.04 6.85 6.62 9papA1 ALA 104 H -0.14 0.42 0.38 -0.55 8.40 8.50 9papA1 ALA 104 HA -0.13 0.20 0.59 -0.75 4.34 4.24 9papA1 ALA 104 HB3 -0.62 -0.03 0.13 -0.04 1.41 0.85 9papA1 ALA 105 H -0.15 0.29 0.25 -0.55 8.40 8.24 9papA1 ALA 105 HA -0.09 0.19 0.72 -0.75 4.34 4.40 9papA1 ALA 105 HB3 -0.35 0.00 -0.14 -0.04 1.41 0.89 9papA1 LYS 106 H -0.11 0.38 0.18 -0.55 8.42 8.31 9papA1 LYS 106 HA -0.18 0.15 0.60 -0.75 4.32 4.14 9papA1 LYS 106 HB2 -0.13 0.04 -0.21 -0.04 1.87 1.52 9papA1 LYS 106 HB3 -0.08 -0.07 -0.07 -0.04 1.79 1.53 9papA1 LYS 106 HG2 -0.11 0.15 -0.07 -0.04 1.46 1.38 9papA1 LYS 106 HG3 -0.17 0.12 -0.14 -0.04 1.46 1.23 9papA1 LYS 106 HD2 -0.11 0.06 -0.20 -0.04 1.69 1.40 9papA1 LYS 106 HD3 -0.07 -0.12 -0.11 -0.04 1.68 1.34 9papA1 LYS 106 HE2 -0.10 -0.05 -0.03 -0.04 2.99 2.76 9papA1 LYS 106 HE3 -0.16 0.07 -0.46 -0.04 2.99 2.40 9papA1 THR 107 H -0.12 0.25 -0.02 -0.55 8.28 7.85 9papA1 THR 107 HA -0.06 0.15 0.92 -0.75 4.39 4.64 9papA1 THR 107 HB -0.05 0.26 0.22 -0.04 4.32 4.72 9papA1 THR 107 HG23 -0.09 -0.02 -0.19 -0.04 1.22 0.88 9papA1 ASP 108 H -0.03 0.73 0.34 -0.55 8.40 8.89 9papA1 ASP 108 HA -0.05 0.24 0.63 -0.75 4.63 4.71 9papA1 ASP 108 HB2 -0.01 -0.08 -0.10 -0.04 2.71 2.48 9papA1 ASP 108 HB3 -0.02 0.02 0.10 -0.04 2.70 2.76 9papA1 GLY 109 H -0.04 0.21 0.06 -0.55 8.43 8.12 9papA1 GLY 109 HA2 -0.04 0.07 0.33 -0.51 4.01 3.85 9papA1 GLY 109 HA3 -0.03 0.16 0.59 -0.51 4.01 4.22 9papA1 VAL 110 H -0.04 0.36 0.20 -0.55 8.24 8.21 9papA1 VAL 110 HA -0.08 0.20 0.80 -0.75 4.13 4.30 9papA1 VAL 110 HB -0.03 0.08 -0.04 -0.04 2.12 2.09 9papA1 VAL 110 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.67 9papA1 VAL 110 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 9papA1 ARG 111 H -0.38 0.70 0.34 -0.55 8.46 8.57 9papA1 ARG 111 HA -0.11 0.13 0.78 -0.75 4.34 4.38 9papA1 ARG 111 HB2 -0.96 0.03 -0.08 -0.04 1.90 0.85 9papA1 ARG 111 HB3 -0.16 0.05 0.04 -0.04 1.80 1.69 9papA1 ARG 111 HG2 -0.11 0.03 -0.54 -0.04 1.67 1.01 9papA1 ARG 111 HG3 -0.05 0.02 -0.22 -0.04 1.67 1.38 9papA1 ARG 111 HD2 0.06 0.01 -0.06 -0.04 3.22 3.18 9papA1 ARG 111 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 9papA1 GLN 112 H -0.13 0.18 0.17 -0.55 8.47 8.15 9papA1 GLN 112 HA -0.63 0.21 0.97 -0.75 4.36 4.16 9papA1 GLN 112 HB2 -0.19 -0.08 0.03 -0.04 2.15 1.87 9papA1 GLN 112 HB3 -0.20 -0.02 0.09 -0.04 2.02 1.84 9papA1 GLN 112 HG2 -0.45 0.27 0.04 -0.04 2.40 2.22 9papA1 GLN 112 HG3 -1.49 0.01 0.12 -0.04 2.39 0.99 9papA1 GLN 112 HE21 -0.18 -0.02 0.05 -0.04 6.97 6.78 9papA1 GLN 112 HE22 -0.37 -0.03 0.09 -0.04 7.69 7.34 9papA1 VAL 113 H -0.21 0.63 0.21 -0.55 8.24 8.32 9papA1 VAL 113 HA 0.04 0.10 0.78 -0.75 4.13 4.29 9papA1 VAL 113 HB 0.10 0.04 -0.00 -0.04 2.12 2.22 9papA1 VAL 113 HG13 0.16 0.00 -0.17 -0.04 0.97 0.93 9papA1 VAL 113 HG23 -0.03 -0.03 -0.31 -0.04 0.95 0.55 9papA1 GLN 114 H -0.03 0.08 0.07 -0.55 8.47 8.04 9papA1 GLN 114 HA -0.07 0.07 0.37 -0.75 4.36 3.98 9papA1 GLN 114 HB2 -0.04 -0.03 0.14 -0.04 2.15 2.18 9papA1 GLN 114 HB3 -0.05 -0.08 0.03 -0.04 2.02 1.88 9papA1 GLN 114 HG2 -0.03 0.15 -0.04 -0.04 2.40 2.45 9papA1 GLN 114 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.32 9papA1 GLN 114 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.84 9papA1 GLN 114 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.65 9papA1 PRO 115 HA -0.22 0.09 0.17 -0.51 4.44 3.97 9papA1 PRO 115 HB2 -1.00 -0.03 0.05 -0.04 2.28 1.26 9papA1 PRO 115 HB3 -0.43 0.19 0.17 -0.04 2.02 1.91 9papA1 PRO 115 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.02 9papA1 PRO 115 HG3 -0.13 0.03 0.12 -0.04 2.03 2.01 9papA1 PRO 115 HD2 -0.05 0.01 0.20 -0.04 3.68 3.80 9papA1 PRO 115 HD3 -0.13 0.22 0.25 -0.04 3.65 3.94 9papA1 TYR 116 H -0.34 0.72 0.29 -0.55 8.29 8.41 9papA1 TYR 116 HA 0.14 0.24 0.43 -0.75 4.56 4.62 9papA1 TYR 116 HB2 -0.01 0.18 -0.11 -0.04 3.06 3.08 9papA1 TYR 116 HB3 -0.04 -0.12 0.13 -0.04 2.98 2.91 9papA1 TYR 116 HD2 0.05 0.09 -0.11 -0.04 7.15 7.14 9papA1 TYR 116 HE2 0.19 -0.04 -0.01 -0.04 6.85 6.94 9papA1 ASN 117 H -0.06 0.23 -0.18 -0.55 8.53 7.97 9papA1 ASN 117 HA -0.07 0.04 0.72 -0.75 4.76 4.70 9papA1 ASN 117 HB2 -0.02 0.26 -0.35 -0.04 2.88 2.72 9papA1 ASN 117 HB3 -0.08 0.19 -0.00 -0.04 2.79 2.85 9papA1 ASN 117 HD21 -0.06 -0.01 -0.01 -0.04 7.03 6.91 9papA1 ASN 117 HD22 -0.04 0.13 -0.05 -0.04 7.74 7.75 9papA1 GLN 118 H -0.21 0.21 0.07 -0.55 8.47 7.99 9papA1 GLN 118 HA -0.97 0.11 0.38 -0.75 4.36 3.12 9papA1 GLN 118 HB2 -0.22 0.01 0.09 -0.04 2.15 1.99 9papA1 GLN 118 HB3 -0.16 0.02 0.08 -0.04 2.02 1.91 9papA1 GLN 118 HG2 -0.19 0.08 -0.13 -0.04 2.40 2.12 9papA1 GLN 118 HG3 -0.27 0.03 0.02 -0.04 2.39 2.13 9papA1 GLN 118 HE21 0.01 -0.06 0.09 -0.04 6.97 6.97 9papA1 GLN 118 HE22 -0.07 0.15 -0.03 -0.04 7.69 7.69 9papA1 GLY 119 H -0.15 0.09 -0.07 -0.55 8.43 7.75 9papA1 GLY 119 HA2 -0.13 0.12 0.33 -0.51 4.01 3.82 9papA1 GLY 119 HA3 -0.10 0.09 0.23 -0.51 4.01 3.72 9papA1 ALA 120 H -0.11 0.08 -0.28 -0.55 8.40 7.54 9papA1 ALA 120 HA -0.05 0.09 0.45 -0.75 4.34 4.08 9papA1 ALA 120 HB3 -0.07 0.05 0.04 -0.04 1.41 1.40 9papA1 LEU 121 H -0.16 0.38 -0.24 -0.55 8.37 7.80 9papA1 LEU 121 HA -0.03 0.05 0.47 -0.75 4.35 4.09 9papA1 LEU 121 HB2 -0.14 0.02 0.04 -0.04 1.64 1.51 9papA1 LEU 121 HB3 -0.29 0.07 0.12 -0.04 1.64 1.50 9papA1 LEU 121 HG -0.00 0.01 -0.29 -0.04 1.64 1.31 9papA1 LEU 121 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.92 9papA1 LEU 121 HD23 0.16 -0.01 -0.10 -0.04 0.89 0.89 9papA1 LEU 122 H -0.16 0.49 -0.08 -0.55 8.37 8.07 9papA1 LEU 122 HA -0.22 -0.01 0.34 -0.75 4.35 3.70 9papA1 LEU 122 HB2 -0.24 0.08 0.12 -0.04 1.64 1.56 9papA1 LEU 122 HB3 -0.67 0.04 0.01 -0.04 1.64 0.97 9papA1 LEU 122 HG -0.26 0.10 0.00 -0.04 1.64 1.44 9papA1 LEU 122 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.51 9papA1 LEU 122 HD23 -0.54 -0.01 -0.04 -0.04 0.89 0.26 9papA1 TYR 123 H 0.05 0.40 -0.24 -0.55 8.29 7.94 9papA1 TYR 123 HA -0.03 0.07 0.21 -0.75 4.56 4.06 9papA1 TYR 123 HB2 -0.06 0.01 0.07 -0.04 3.06 3.03 9papA1 TYR 123 HB3 -0.06 0.04 0.13 -0.04 2.98 3.06 9papA1 TYR 123 HD2 -0.03 0.03 -0.13 -0.04 7.15 6.97 9papA1 TYR 123 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 9papA1 SER 124 H 0.08 0.34 -0.28 -0.55 8.46 8.05 9papA1 SER 124 HA -0.13 0.04 0.46 -0.75 4.49 4.10 9papA1 SER 124 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 9papA1 SER 124 HB3 -0.22 -0.01 -0.14 -0.04 3.93 3.52 9papA1 ILE 125 H 0.06 0.50 -0.06 -0.55 8.25 8.19 9papA1 ILE 125 HA 0.21 0.29 0.56 -0.75 4.18 4.49 9papA1 ILE 125 HB 0.27 0.04 -0.03 -0.04 1.89 2.13 9papA1 ILE 125 HG12 0.16 -0.03 0.01 -0.04 1.49 1.59 9papA1 ILE 125 HG13 0.09 0.31 0.06 -0.04 1.21 1.64 9papA1 ILE 125 HG23 0.38 -0.03 -0.31 -0.04 0.93 0.93 9papA1 ILE 125 HD13 0.15 -0.05 -0.09 -0.04 0.88 0.85 9papA1 ALA 126 H 0.14 0.48 -0.34 -0.55 8.40 8.13 9papA1 ALA 126 HA 0.16 -0.07 0.28 -0.75 4.34 3.96 9papA1 ALA 126 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 9papA1 ASN 127 H 0.06 0.32 -0.62 -0.55 8.53 7.75 9papA1 ASN 127 HA 0.11 0.04 0.44 -0.75 4.76 4.60 9papA1 ASN 127 HB2 -0.16 0.17 0.18 -0.04 2.88 3.02 9papA1 ASN 127 HB3 -0.11 -0.08 0.02 -0.04 2.79 2.58 9papA1 ASN 127 HD21 -0.16 -0.07 -0.05 -0.04 7.03 6.71 9papA1 ASN 127 HD22 -0.05 0.03 -0.01 -0.04 7.74 7.67 9papA1 GLN 128 H 0.06 0.44 0.11 -0.55 8.47 8.53 9papA1 GLN 128 HA -1.08 0.05 0.51 -0.75 4.36 3.08 9papA1 GLN 128 HB2 -0.34 -0.03 0.04 -0.04 2.15 1.78 9papA1 GLN 128 HB3 -0.27 0.17 -0.29 -0.04 2.02 1.58 9papA1 GLN 128 HG2 -0.26 -0.04 -0.21 -0.04 2.40 1.85 9papA1 GLN 128 HG3 -0.18 0.16 -0.44 -0.04 2.39 1.89 9papA1 GLN 128 HE21 0.13 0.34 0.04 -0.04 6.97 7.45 9papA1 GLN 128 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 9papA1 PRO 129 HA 0.01 0.19 0.60 -0.51 4.44 4.74 9papA1 PRO 129 HB2 -0.08 -0.03 0.01 -0.04 2.28 2.14 9papA1 PRO 129 HB3 0.01 -0.03 0.03 -0.04 2.02 1.98 9papA1 PRO 129 HG2 -0.22 0.11 0.11 -0.04 2.03 1.99 9papA1 PRO 129 HG3 -0.34 -0.04 0.07 -0.04 2.03 1.68 9papA1 PRO 129 HD2 -0.48 0.06 0.17 -0.04 3.68 3.40 9papA1 PRO 129 HD3 -1.47 0.15 0.17 -0.04 3.65 2.47 9papA1 VAL 130 H 0.09 0.44 0.40 -0.55 8.24 8.62 9papA1 VAL 130 HA 0.14 0.20 0.89 -0.75 4.13 4.61 9papA1 VAL 130 HB 0.11 -0.11 0.07 -0.04 2.12 2.15 9papA1 VAL 130 HG13 0.17 0.00 -0.18 -0.04 0.97 0.92 9papA1 VAL 130 HG23 0.01 0.07 -0.28 -0.04 0.95 0.71 9papA1 SER 131 H 0.18 0.69 0.42 -0.55 8.46 9.20 9papA1 SER 131 HA 0.10 0.17 0.79 -0.75 4.49 4.79 9papA1 SER 131 HB2 0.13 0.02 0.04 -0.04 3.95 4.10 9papA1 SER 131 HB3 0.24 -0.02 0.24 -0.04 3.93 4.34 9papA1 VAL 132 H 0.08 0.51 0.37 -0.55 8.24 8.66 9papA1 VAL 132 HA 0.11 0.22 0.86 -0.75 4.13 4.57 9papA1 VAL 132 HB 0.10 0.17 0.14 -0.04 2.12 2.49 9papA1 VAL 132 HG13 0.12 -0.00 -0.28 -0.04 0.97 0.76 9papA1 VAL 132 HG23 0.09 -0.03 -0.22 -0.04 0.95 0.75 9papA1 VAL 133 H 0.08 0.21 0.25 -0.55 8.24 8.23 9papA1 VAL 133 HA 0.01 0.31 0.96 -0.75 4.13 4.65 9papA1 VAL 133 HB 0.06 -0.05 0.13 -0.04 2.12 2.21 9papA1 VAL 133 HG13 0.12 0.01 -0.08 -0.04 0.97 0.99 9papA1 VAL 133 HG23 0.08 -0.01 0.00 -0.04 0.95 0.99 9papA1 LEU 134 H -0.01 0.47 0.38 -0.55 8.37 8.67 9papA1 LEU 134 HA -0.02 0.29 0.30 -0.75 4.35 4.17 9papA1 LEU 134 HB2 -0.10 -0.01 0.06 -0.04 1.64 1.55 9papA1 LEU 134 HB3 -0.01 0.10 -0.11 -0.04 1.64 1.58 9papA1 LEU 134 HG -0.05 -0.03 -0.33 -0.04 1.64 1.19 9papA1 LEU 134 HD13 -0.39 -0.02 -0.39 -0.04 0.93 0.08 9papA1 LEU 134 HD23 0.04 0.00 -0.21 -0.04 0.89 0.69 9papA1 GLN 135 H -0.06 0.74 0.24 -0.55 8.47 8.85 9papA1 GLN 135 HA -0.06 0.06 0.72 -0.75 4.36 4.33 9papA1 GLN 135 HB2 -0.02 0.01 -0.24 -0.04 2.15 1.86 9papA1 GLN 135 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 9papA1 GLN 135 HG2 -0.02 -0.20 -0.19 -0.04 2.40 1.94 9papA1 GLN 135 HG3 -0.01 0.46 -0.05 -0.04 2.39 2.75 9papA1 GLN 135 HE21 0.05 -0.18 0.05 -0.04 6.97 6.85 9papA1 GLN 135 HE22 0.05 0.06 -0.02 -0.04 7.69 7.73 9papA1 ALA 136 H -0.13 0.18 0.12 -0.55 8.40 8.03 9papA1 ALA 136 HA -0.88 0.21 0.70 -0.75 4.34 3.62 9papA1 ALA 136 HB3 -0.42 0.04 -0.08 -0.04 1.41 0.91 9papA1 ALA 137 H -0.03 0.02 -0.03 -0.55 8.40 7.82 9papA1 ALA 137 HA 0.06 0.18 0.35 -0.75 4.34 4.18 9papA1 ALA 137 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 9papA1 GLY 138 H 0.08 -0.00 -0.34 -0.55 8.43 7.63 9papA1 GLY 138 HA2 0.10 0.09 0.44 -0.51 4.01 4.13 9papA1 GLY 138 HA3 0.15 0.00 0.28 -0.51 4.01 3.93 9papA1 LYS 139 H 0.12 0.15 0.18 -0.55 8.42 8.31 9papA1 LYS 139 HA 0.14 0.15 0.39 -0.75 4.32 4.24 9papA1 LYS 139 HB2 0.10 -0.06 0.13 -0.04 1.87 2.01 9papA1 LYS 139 HB3 0.10 0.06 -0.01 -0.04 1.79 1.89 9papA1 ASP 140 H 0.22 0.01 -0.24 -0.55 8.40 7.84 9papA1 ASP 140 HA 0.23 0.11 0.31 -0.75 4.63 4.53 9papA1 ASP 140 HB2 0.41 0.05 -0.02 -0.04 2.71 3.10 9papA1 ASP 140 HB3 0.37 0.08 -0.15 -0.04 2.70 2.95 9papA1 PHE 141 H 0.43 0.02 -0.29 -0.55 8.34 7.95 9papA1 PHE 141 HA -0.25 0.03 0.44 -0.75 4.62 4.08 9papA1 PHE 141 HB2 0.05 -0.07 0.08 -0.04 3.15 3.17 9papA1 PHE 141 HB3 0.11 0.18 0.08 -0.04 3.06 3.39 9papA1 PHE 141 HD2 -0.17 0.05 -0.15 -0.04 7.28 6.97 9papA1 PHE 141 HE2 -0.70 -0.02 -0.13 -0.04 7.38 6.49 9papA1 PHE 141 HZ -0.28 -0.02 -0.16 -0.04 7.32 6.81 9papA1 GLN 142 H 0.42 0.44 -0.18 -0.55 8.47 8.60 9papA1 GLN 142 HA 0.71 0.03 0.37 -0.75 4.36 4.71 9papA1 GLN 142 HB2 0.23 0.02 0.12 -0.04 2.15 2.47 9papA1 GLN 142 HB3 0.16 -0.03 0.00 -0.04 2.02 2.12 9papA1 GLN 142 HG2 0.44 -0.07 0.02 -0.04 2.40 2.75 9papA1 GLN 142 HG3 0.37 0.24 0.04 -0.04 2.39 3.00 9papA1 GLN 142 HE21 -0.07 -0.05 -0.03 -0.04 6.97 6.78 9papA1 GLN 142 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 9papA1 LEU 143 H 0.24 0.38 -0.23 -0.55 8.37 8.22 9papA1 LEU 143 HA 0.14 0.12 0.54 -0.75 4.35 4.40 9papA1 LEU 143 HB2 0.13 0.03 0.09 -0.04 1.64 1.85 9papA1 LEU 143 HB3 0.07 -0.06 0.14 -0.04 1.64 1.75 9papA1 LEU 143 HG 0.12 0.11 0.04 -0.04 1.64 1.87 9papA1 LEU 143 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.91 9papA1 LEU 143 HD23 0.08 0.01 -0.08 -0.04 0.89 0.85 9papA1 TYR 144 H 0.19 0.32 -0.40 -0.55 8.29 7.85 9papA1 TYR 144 HA -0.12 -0.07 0.36 -0.75 4.56 3.99 9papA1 TYR 144 HB2 -0.29 0.05 0.14 -0.04 3.06 2.92 9papA1 TYR 144 HB3 -0.64 0.18 0.16 -0.04 2.98 2.64 9papA1 TYR 144 HD2 -0.91 0.05 -0.07 -0.04 7.15 6.17 9papA1 TYR 144 HE2 -0.25 0.14 -0.14 -0.04 6.85 6.56 9papA1 ARG 145 H -0.58 0.07 0.26 -0.55 8.46 7.66 9papA1 ARG 145 HA -0.59 0.15 0.86 -0.75 4.34 4.01 9papA1 ARG 145 HB2 -0.23 -0.02 0.05 -0.04 1.90 1.66 9papA1 ARG 145 HB3 -0.23 -0.02 0.15 -0.04 1.80 1.66 9papA1 ARG 145 HG2 -0.15 -0.00 -0.01 -0.04 1.67 1.47 9papA1 ARG 145 HG3 -0.20 0.15 -0.60 -0.04 1.67 0.97 9papA1 ARG 145 HD2 -0.06 0.15 0.04 -0.04 3.22 3.31 9papA1 ARG 145 HD3 -0.10 -0.08 0.02 -0.04 3.22 3.02 9papA1 GLY 146 H -1.44 0.11 0.15 -0.55 8.43 6.71 9papA1 GLY 146 HA2 -0.50 -0.02 0.16 -0.51 4.01 3.14 9papA1 GLY 146 HA3 -0.32 0.19 0.72 -0.51 4.01 4.09 9papA1 GLY 147 H -0.04 0.09 0.09 -0.55 8.43 8.03 9papA1 GLY 147 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 9papA1 GLY 147 HA3 0.05 0.20 0.68 -0.51 4.01 4.42 9papA1 ILE 148 H 0.07 0.13 0.12 -0.55 8.25 8.02 9papA1 ILE 148 HA 0.12 0.22 0.78 -0.75 4.18 4.55 9papA1 ILE 148 HB 0.08 0.00 0.10 -0.04 1.89 2.03 9papA1 ILE 148 HG12 -0.02 0.00 -0.11 -0.04 1.49 1.32 9papA1 ILE 148 HG13 0.03 -0.04 0.01 -0.04 1.21 1.17 9papA1 ILE 148 HG23 0.14 0.01 -0.21 -0.04 0.93 0.83 9papA1 ILE 148 HD13 0.13 0.02 -0.13 -0.04 0.88 0.86 9papA1 PHE 149 H 0.20 0.88 0.37 -0.55 8.34 9.24 9papA1 PHE 149 HA 0.05 0.04 0.65 -0.75 4.62 4.61 9papA1 PHE 149 HB2 -0.40 0.07 0.02 -0.04 3.15 2.81 9papA1 PHE 149 HB3 -0.14 -0.01 0.14 -0.04 3.06 3.01 9papA1 PHE 149 HD2 0.06 0.03 -0.13 -0.04 7.28 7.20 9papA1 PHE 149 HE2 0.16 0.06 -0.25 -0.04 7.38 7.30 9papA1 PHE 149 HZ 0.21 -0.00 -0.21 -0.04 7.32 7.27 9papA1 VAL 150 H -0.52 0.25 0.25 -0.55 8.24 7.68 9papA1 VAL 150 HA -0.10 0.05 0.53 -0.75 4.13 3.86 9papA1 VAL 150 HB -0.13 0.07 0.13 -0.04 2.12 2.14 9papA1 VAL 150 HG13 -0.10 0.02 -0.02 -0.04 0.97 0.83 9papA1 VAL 150 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 9papA1 GLY 151 H -1.86 0.03 -0.05 -0.55 8.43 6.00 9papA1 GLY 151 HA2 -0.33 0.06 0.09 -0.51 4.01 3.33 9papA1 GLY 151 HA3 -0.18 0.15 0.76 -0.51 4.01 4.23 9papA1 PRO 152 HA -0.02 0.12 0.38 -0.51 4.44 4.41 9papA1 PRO 152 HB2 0.05 -0.03 -0.09 -0.04 2.28 2.18 9papA1 PRO 152 HB3 0.02 0.07 0.08 -0.04 2.02 2.14 9papA1 PRO 152 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 9papA1 PRO 152 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 9papA1 PRO 152 HD2 0.04 0.02 0.05 -0.04 3.68 3.74 9papA1 PRO 152 HD3 -0.03 0.21 0.50 -0.04 3.65 4.28 9papA1 CYS 153 H 0.05 0.43 0.23 -0.55 8.50 8.67 9papA1 CYS 153 HA 0.11 -0.02 0.38 -0.75 4.58 4.30 9papA1 CYS 153 HB2 0.13 0.06 0.18 -0.04 2.97 3.30 9papA1 CYS 153 HB3 0.30 0.15 0.14 -0.04 2.97 3.52 9papA1 GLY 154 H 0.04 0.07 -0.00 -0.55 8.43 7.99 9papA1 GLY 154 HA2 -0.00 0.24 0.85 -0.51 4.01 4.58 9papA1 GLY 154 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.79 9papA1 ASN 155 H -0.06 0.17 0.09 -0.55 8.53 8.18 9papA1 ASN 155 HA -0.02 0.25 0.47 -0.75 4.76 4.71 9papA1 ASN 155 HB2 -0.21 0.07 0.11 -0.04 2.88 2.82 9papA1 ASN 155 HB3 -0.10 0.06 0.12 -0.04 2.79 2.83 9papA1 ASN 155 HD21 0.01 0.03 -0.10 -0.04 7.03 6.92 9papA1 ASN 155 HD22 -0.01 -0.02 -0.38 -0.04 7.74 7.29 9papA1 LYS 156 H -0.02 0.05 -0.15 -0.55 8.42 7.75 9papA1 LYS 156 HA -0.00 0.20 0.55 -0.75 4.32 4.31 9papA1 LYS 156 HB2 0.00 -0.03 0.20 -0.04 1.87 2.00 9papA1 LYS 156 HB3 0.00 0.12 0.10 -0.04 1.79 1.97 9papA1 LYS 156 HG2 -0.01 0.10 0.01 -0.04 1.46 1.52 9papA1 LYS 156 HG3 -0.02 -0.24 0.03 -0.04 1.46 1.19 9papA1 LYS 156 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 9papA1 LYS 156 HD3 0.00 0.09 0.01 -0.04 1.68 1.74 9papA1 LYS 156 HE2 0.01 -0.17 -0.01 -0.04 2.99 2.77 9papA1 LYS 156 HE3 0.01 0.06 -0.02 -0.04 2.99 3.01 9papA1 VAL 157 H 0.02 0.45 -0.07 -0.55 8.24 8.09 9papA1 VAL 157 HA 0.00 -0.06 -0.08 -0.75 4.13 3.24 9papA1 VAL 157 HB 0.04 -0.04 -0.12 -0.04 2.12 1.95 9papA1 VAL 157 HG13 0.04 0.06 -0.06 -0.04 0.97 0.97 9papA1 VAL 157 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 9papA1 ASP 158 H 0.01 0.36 0.43 -0.55 8.40 8.66 9papA1 ASP 158 HA 0.05 0.19 0.80 -0.75 4.63 4.92 9papA1 ASP 158 HB2 0.05 0.02 0.19 -0.04 2.71 2.93 9papA1 ASP 158 HB3 0.03 0.11 -0.12 -0.04 2.70 2.68 9papA1 HIS 159 H 0.06 0.34 0.38 -0.55 8.41 8.64 9papA1 HIS 159 HA 0.01 0.13 0.75 -0.75 4.63 4.76 9papA1 HIS 159 HB2 -0.09 -0.06 -0.14 -0.04 3.26 2.93 9papA1 HIS 159 HB3 -0.22 -0.01 0.04 -0.04 3.20 2.97 9papA1 HIS 159 HD2 -0.45 -0.04 -0.23 -0.04 6.97 6.21 9papA1 HIS 159 HE1 0.08 -0.01 0.00 -0.04 7.75 7.78 9papA1 ALA 160 H -0.34 0.21 0.18 -0.55 8.40 7.90 9papA1 ALA 160 HA -0.07 0.29 1.04 -0.75 4.34 4.84 9papA1 ALA 160 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 9papA1 VAL 161 H -0.06 0.73 0.40 -0.55 8.24 8.75 9papA1 VAL 161 HA -0.15 0.11 0.72 -0.75 4.13 4.05 9papA1 VAL 161 HB -0.04 0.07 0.06 -0.04 2.12 2.17 9papA1 VAL 161 HG13 -0.24 -0.04 -0.27 -0.04 0.97 0.38 9papA1 VAL 161 HG23 0.00 -0.01 -0.23 -0.04 0.95 0.67 9papA1 ALA 162 H 0.00 0.48 0.26 -0.55 8.40 8.59 9papA1 ALA 162 HA 0.07 0.26 0.95 -0.75 4.34 4.87 9papA1 ALA 162 HB3 0.05 0.02 0.02 -0.04 1.41 1.47 9papA1 ALA 163 H 0.12 0.76 0.36 -0.55 8.40 9.09 9papA1 ALA 163 HA 0.18 0.15 0.91 -0.75 4.34 4.82 9papA1 ALA 163 HB3 0.16 -0.00 0.12 -0.04 1.41 1.65 9papA1 VAL 164 H 0.24 0.65 0.37 -0.55 8.24 8.95 9papA1 VAL 164 HA 0.33 0.25 0.96 -0.75 4.13 4.92 9papA1 VAL 164 HB 0.33 -0.11 0.12 -0.04 2.12 2.42 9papA1 VAL 164 HG13 0.19 0.02 -0.20 -0.04 0.97 0.94 9papA1 VAL 164 HG23 0.34 -0.01 -0.17 -0.04 0.95 1.07 9papA1 GLY 165 H 0.26 0.28 0.19 -0.55 8.43 8.61 9papA1 GLY 165 HA2 0.03 0.11 0.22 -0.51 4.01 3.87 9papA1 GLY 165 HA3 0.06 0.11 0.50 -0.51 4.01 4.18 9papA1 TYR 166 H -0.31 0.67 0.43 -0.55 8.29 8.53 9papA1 TYR 166 HA -0.20 -0.02 0.61 -0.75 4.56 4.19 9papA1 TYR 166 HB2 -0.19 0.18 0.29 -0.04 3.06 3.30 9papA1 TYR 166 HB3 -0.04 0.01 0.07 -0.04 2.98 2.98 9papA1 TYR 166 HD2 -0.12 0.02 -0.29 -0.04 7.15 6.72 9papA1 TYR 166 HE2 -0.09 0.13 -0.22 -0.04 6.85 6.64 9papA1 GLY 167 H -0.62 0.54 0.33 -0.55 8.43 8.13 9papA1 GLY 167 HA2 -0.62 0.32 0.72 -0.51 4.01 3.91 9papA1 GLY 167 HA3 -0.70 -0.06 0.40 -0.51 4.01 3.13 9papA1 PRO 168 HA -0.14 0.11 0.34 -0.51 4.44 4.25 9papA1 PRO 168 HB2 -0.03 -0.01 0.04 -0.04 2.28 2.24 9papA1 PRO 168 HB3 -0.08 0.05 0.09 -0.04 2.02 2.04 9papA1 PRO 168 HG2 -0.09 0.02 0.07 -0.04 2.03 1.99 9papA1 PRO 168 HG3 -0.48 0.11 0.08 -0.04 2.03 1.70 9papA1 PRO 168 HD2 -0.09 0.04 0.16 -0.04 3.68 3.75 9papA1 PRO 168 HD3 -1.22 0.19 0.28 -0.04 3.65 2.85 9papA1 ASN 169 H -0.03 0.02 -0.25 -0.55 8.53 7.71 9papA1 ASN 169 HA 0.03 0.24 0.86 -0.75 4.76 5.13 9papA1 ASN 169 HB2 0.12 -0.03 0.14 -0.04 2.88 3.07 9papA1 ASN 169 HB3 0.07 0.06 -0.03 -0.04 2.79 2.85 9papA1 ASN 169 HD21 0.28 0.02 -0.06 -0.04 7.03 7.22 9papA1 ASN 169 HD22 0.12 -0.09 -0.00 -0.04 7.74 7.72 9papA1 TYR 170 H -0.36 0.36 -0.05 -0.55 8.29 7.68 9papA1 TYR 170 HA 0.10 0.34 0.64 -0.75 4.56 4.89 9papA1 TYR 170 HB2 0.11 -0.06 -0.15 -0.04 3.06 2.92 9papA1 TYR 170 HB3 0.09 0.04 -0.32 -0.04 2.98 2.74 9papA1 TYR 170 HD2 0.09 0.01 -0.46 -0.04 7.15 6.75 9papA1 TYR 170 HE2 0.12 0.03 -0.18 -0.04 6.85 6.78 9papA1 ILE 171 H 0.27 0.55 0.31 -0.55 8.25 8.84 9papA1 ILE 171 HA 0.17 0.17 0.91 -0.75 4.18 4.68 9papA1 ILE 171 HB 0.20 -0.04 0.07 -0.04 1.89 2.08 9papA1 ILE 171 HG12 0.10 0.08 0.04 -0.04 1.49 1.68 9papA1 ILE 171 HG13 0.10 -0.03 -0.30 -0.04 1.21 0.94 9papA1 ILE 171 HG23 0.20 0.03 -0.10 -0.04 0.93 1.03 9papA1 ILE 171 HD13 0.22 -0.01 -0.09 -0.04 0.88 0.96 9papA1 LEU 172 H 0.27 0.76 0.10 -0.55 8.37 8.95 9papA1 LEU 172 HA 0.30 0.17 0.81 -0.75 4.35 4.87 9papA1 LEU 172 HB2 0.37 -0.01 -0.13 -0.04 1.64 1.83 9papA1 LEU 172 HB3 0.24 -0.06 -0.07 -0.04 1.64 1.71 9papA1 LEU 172 HG 0.26 -0.02 -0.33 -0.04 1.64 1.51 9papA1 LEU 172 HD13 0.05 0.02 -0.13 -0.04 0.93 0.83 9papA1 LEU 172 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 9papA1 ILE 173 H 0.25 0.72 0.42 -0.55 8.25 9.09 9papA1 ILE 173 HA 0.20 0.26 1.09 -0.75 4.18 4.97 9papA1 ILE 173 HB 0.18 0.01 0.13 -0.04 1.89 2.16 9papA1 ILE 173 HG12 0.18 0.04 -0.23 -0.04 1.49 1.45 9papA1 ILE 173 HG13 0.15 -0.03 -0.15 -0.04 1.21 1.14 9papA1 ILE 173 HG23 0.10 -0.02 -0.37 -0.04 0.93 0.59 9papA1 ILE 173 HD13 0.15 0.01 -0.24 -0.04 0.88 0.76 9papA1 LYS 174 H 0.13 0.73 0.35 -0.55 8.42 9.07 9papA1 LYS 174 HA -0.37 0.13 0.80 -0.75 4.32 4.12 9papA1 LYS 174 HB2 0.13 -0.04 0.05 -0.04 1.87 1.98 9papA1 LYS 174 HB3 0.01 -0.07 0.18 -0.04 1.79 1.87 9papA1 LYS 174 HG2 -0.21 0.19 -0.07 -0.04 1.46 1.33 9papA1 LYS 174 HG3 -0.50 0.00 -0.00 -0.04 1.46 0.92 9papA1 LYS 174 HD2 0.09 -0.03 -0.03 -0.04 1.69 1.67 9papA1 LYS 174 HD3 0.01 -0.08 -0.05 -0.04 1.68 1.52 9papA1 LYS 174 HE2 -0.02 -0.10 -0.08 -0.04 2.99 2.74 9papA1 LYS 174 HE3 0.05 0.06 -0.13 -0.04 2.99 2.92 9papA1 ASN 175 H -0.14 0.53 0.32 -0.55 8.53 8.70 9papA1 ASN 175 HA -0.23 0.06 0.79 -0.75 4.76 4.63 9papA1 ASN 175 HB2 -0.15 -0.00 -0.04 -0.04 2.88 2.64 9papA1 ASN 175 HB3 -0.27 0.11 0.03 -0.04 2.79 2.61 9papA1 ASN 175 HD21 -3.00 0.02 -0.08 -0.04 7.03 3.92 9papA1 ASN 175 HD22 -2.90 0.08 -0.12 -0.04 7.74 4.76 9papA1 SER 176 H -0.43 0.15 0.10 -0.55 8.46 7.73 9papA1 SER 176 HA -0.19 0.34 0.88 -0.75 4.49 4.77 9papA1 SER 176 HB2 -0.75 -0.10 0.13 -0.04 3.95 3.18 9papA1 SER 176 HB3 -0.26 0.05 -0.09 -0.04 3.93 3.58 9papA1 TRP 177 H -0.04 0.24 -0.11 -0.55 7.97 7.51 9papA1 TRP 177 HA -0.18 0.09 0.93 -0.75 4.62 4.71 9papA1 TRP 177 HB2 -0.40 0.06 0.07 -0.04 3.23 2.92 9papA1 TRP 177 HB3 -0.21 0.05 0.19 -0.04 3.23 3.22 9papA1 TRP 177 HD1 -0.21 0.13 -0.39 -0.04 7.22 6.71 9papA1 TRP 177 HE1 -0.14 0.01 -0.03 -0.04 10.20 10.00 9papA1 TRP 177 HE3 -1.84 0.06 -0.02 -0.04 7.59 5.75 9papA1 TRP 177 HZ2 -0.59 -0.02 -0.05 -0.04 7.44 6.73 9papA1 TRP 177 HZ3 -0.31 0.08 -0.09 -0.04 7.13 6.77 9papA1 TRP 177 HH2 -0.15 0.07 -0.06 -0.04 7.19 7.00 9papA1 GLY 178 H 0.03 0.46 -0.20 -0.55 8.43 8.17 9papA1 GLY 178 HA2 0.05 0.09 -0.09 -0.51 4.01 3.54 9papA1 GLY 178 HA3 0.08 0.05 0.52 -0.51 4.01 4.15 9papA1 THR 179 H 0.08 0.14 0.03 -0.55 8.28 7.98 9papA1 THR 179 HA 0.11 0.18 0.20 -0.75 4.39 4.12 9papA1 THR 179 HB 0.07 0.02 -0.07 -0.04 4.32 4.30 9papA1 THR 179 HG23 0.07 0.04 -0.02 -0.04 1.22 1.27 9papA1 GLY 180 H 0.12 0.03 -0.27 -0.55 8.43 7.76 9papA1 GLY 180 HA2 0.07 0.11 0.48 -0.51 4.01 4.15 9papA1 GLY 180 HA3 0.09 0.01 0.23 -0.51 4.01 3.83 9papA1 TRP 181 H 0.30 0.16 -0.72 -0.55 7.97 7.16 9papA1 TRP 181 HA 0.06 0.22 0.67 -0.75 4.62 4.82 9papA1 TRP 181 HB2 0.19 0.04 -0.10 -0.04 3.23 3.31 9papA1 TRP 181 HB3 0.20 -0.05 -0.08 -0.04 3.23 3.25 9papA1 TRP 181 HD1 0.20 0.11 0.10 -0.04 7.22 7.60 9papA1 TRP 181 HE1 0.12 0.17 0.07 -0.04 10.20 10.52 9papA1 TRP 181 HE3 0.03 -0.04 -0.45 -0.04 7.59 7.09 9papA1 TRP 181 HZ2 -1.54 0.07 -0.05 -0.04 7.44 5.88 9papA1 TRP 181 HZ3 -0.12 -0.04 -0.46 -0.04 7.13 6.46 9papA1 TRP 181 HH2 -0.61 -0.09 -0.19 -0.04 7.19 6.27 9papA1 GLY 182 H -0.85 0.52 0.14 -0.55 8.43 7.70 9papA1 GLY 182 HA2 -1.03 -0.08 -0.02 -0.51 4.01 2.37 9papA1 GLY 182 HA3 -0.71 0.11 0.08 -0.51 4.01 2.98 9papA1 GLU 183 H -0.02 0.65 0.13 -0.55 8.60 8.82 9papA1 GLU 183 HA -0.08 0.18 0.73 -0.75 4.29 4.36 9papA1 GLU 183 HB2 0.10 -0.02 0.13 -0.04 2.09 2.26 9papA1 GLU 183 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 9papA1 GLU 183 HG2 -0.15 0.08 -0.04 -0.04 2.34 2.20 9papA1 GLU 183 HG3 0.00 0.01 0.00 -0.04 2.34 2.32 9papA1 ASN 184 H 0.01 0.40 -0.06 -0.55 8.53 8.34 9papA1 ASN 184 HA 0.09 0.25 0.39 -0.75 4.76 4.73 9papA1 ASN 184 HB2 0.13 0.05 -0.24 -0.04 2.88 2.79 9papA1 ASN 184 HB3 0.14 -0.04 0.22 -0.04 2.79 3.07 9papA1 ASN 184 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 9papA1 ASN 184 HD22 0.06 -0.03 0.05 -0.04 7.74 7.78 9papA1 GLY 185 H 0.16 0.52 -0.21 -0.55 8.43 8.35 9papA1 GLY 185 HA2 0.32 0.11 0.28 -0.51 4.01 4.21 9papA1 GLY 185 HA3 0.07 0.05 0.61 -0.51 4.01 4.22 9papA1 TYR 186 H 0.30 0.29 -0.32 -0.55 8.29 8.02 9papA1 TYR 186 HA 0.18 0.21 0.88 -0.75 4.56 5.08 9papA1 TYR 186 HB2 0.07 0.17 0.01 -0.04 3.06 3.27 9papA1 TYR 186 HB3 0.09 -0.08 -0.09 -0.04 2.98 2.87 9papA1 TYR 186 HD2 0.09 0.11 -0.24 -0.04 7.15 7.07 9papA1 TYR 186 HE2 0.09 -0.01 -0.09 -0.04 6.85 6.79 9papA1 ILE 187 H 0.27 0.61 0.36 -0.55 8.25 8.94 9papA1 ILE 187 HA 0.08 0.11 0.83 -0.75 4.18 4.45 9papA1 ILE 187 HB -0.38 0.07 -0.11 -0.04 1.89 1.43 9papA1 ILE 187 HG12 -0.19 -0.06 -0.42 -0.04 1.49 0.78 9papA1 ILE 187 HG13 -0.96 0.04 -0.04 -0.04 1.21 0.21 9papA1 ILE 187 HG23 0.20 -0.00 -0.10 -0.04 0.93 0.99 9papA1 ILE 187 HD13 -1.07 -0.00 -0.09 -0.04 0.88 -0.33 9papA1 ARG 188 H 0.08 0.26 0.14 -0.55 8.46 8.40 9papA1 ARG 188 HA 0.18 0.26 0.97 -0.75 4.34 5.00 9papA1 ARG 188 HB2 -0.02 0.06 0.12 -0.04 1.90 2.02 9papA1 ARG 188 HB3 -0.11 -0.01 -0.05 -0.04 1.80 1.60 9papA1 ARG 188 HG2 -0.12 0.01 -0.13 -0.04 1.67 1.39 9papA1 ARG 188 HG3 -0.04 -0.04 -0.21 -0.04 1.67 1.34 9papA1 ARG 188 HD2 -1.05 -0.01 -0.13 -0.04 3.22 1.99 9papA1 ARG 188 HD3 -0.45 0.03 -0.12 -0.04 3.22 2.64 9papA1 ILE 189 H 0.23 0.69 0.31 -0.55 8.25 8.93 9papA1 ILE 189 HA 0.23 0.12 0.87 -0.75 4.18 4.65 9papA1 ILE 189 HB 0.19 -0.00 0.12 -0.04 1.89 2.15 9papA1 ILE 189 HG12 0.19 -0.01 -0.12 -0.04 1.49 1.50 9papA1 ILE 189 HG13 0.12 -0.03 -0.25 -0.04 1.21 1.01 9papA1 ILE 189 HG23 0.22 0.06 -0.05 -0.04 0.93 1.12 9papA1 ILE 189 HD13 0.22 0.01 -0.12 -0.04 0.88 0.94 9papA1 LYS 190 H 0.15 0.76 0.27 -0.55 8.42 9.04 9papA1 LYS 190 HA 0.15 0.28 0.56 -0.75 4.32 4.56 9papA1 LYS 190 HB2 0.06 -0.00 -0.04 -0.04 1.87 1.85 9papA1 LYS 190 HB3 0.06 -0.11 0.05 -0.04 1.79 1.75 9papA1 LYS 190 HG2 0.05 -0.12 -0.15 -0.04 1.46 1.19 9papA1 LYS 190 HG3 0.08 0.20 -0.08 -0.04 1.46 1.62 9papA1 LYS 190 HD2 0.07 -0.02 0.02 -0.04 1.69 1.72 9papA1 LYS 190 HD3 0.04 -0.07 -0.02 -0.04 1.68 1.59 9papA1 LYS 190 HE2 0.06 0.38 0.11 -0.04 2.99 3.51 9papA1 LYS 190 HE3 0.07 -0.04 0.09 -0.04 2.99 3.07 9papA1 ARG 191 H 0.10 0.42 -0.01 -0.55 8.46 8.42 9papA1 ARG 191 HA 0.14 0.07 0.85 -0.75 4.34 4.65 9papA1 ARG 191 HB2 0.11 -0.13 0.05 -0.04 1.90 1.88 9papA1 ARG 191 HB3 0.13 0.04 -0.26 -0.04 1.80 1.66 9papA1 ARG 191 HG2 0.02 -0.14 -0.49 -0.04 1.67 1.03 9papA1 ARG 191 HG3 0.01 0.09 -0.38 -0.04 1.67 1.35 9papA1 ARG 191 HD2 -0.04 -0.12 -0.10 -0.04 3.22 2.92 9papA1 ARG 191 HD3 -0.03 0.08 -0.21 -0.04 3.22 3.01 9papA1 GLY 192 H 0.11 0.07 0.13 -0.55 8.43 8.19 9papA1 GLY 192 HA2 0.03 -0.03 0.35 -0.51 4.01 3.86 9papA1 GLY 192 HA3 0.02 0.21 0.36 -0.51 4.01 4.09 9papA1 THR 193 H 0.07 -0.02 -0.06 -0.55 8.28 7.72 9papA1 THR 193 HA 0.03 0.30 0.80 -0.75 4.39 4.76 9papA1 THR 193 HB 0.03 0.05 0.10 -0.04 4.32 4.46 9papA1 THR 193 HG23 0.04 0.04 -0.21 -0.04 1.22 1.05 9papA1 GLY 194 H 0.05 0.02 -0.08 -0.55 8.43 7.88 9papA1 GLY 194 HA2 0.02 0.04 0.23 -0.51 4.01 3.80 9papA1 GLY 194 HA3 0.02 0.20 0.42 -0.51 4.01 4.14 9papA1 ASN 195 H 0.05 0.02 -0.52 -0.55 8.53 7.53 9papA1 ASN 195 HA 0.01 0.13 0.53 -0.75 4.76 4.67 9papA1 ASN 195 HB2 0.05 0.14 -0.02 -0.04 2.88 3.01 9papA1 ASN 195 HB3 0.05 -0.10 -0.03 -0.04 2.79 2.66 9papA1 ASN 195 HD21 0.18 0.03 -0.09 -0.04 7.03 7.11 9papA1 ASN 195 HD22 0.07 0.02 -0.16 -0.04 7.74 7.64 9papA1 SER 196 H -0.13 0.22 0.19 -0.55 8.46 8.20 9papA1 SER 196 HA 0.09 0.11 0.43 -0.75 4.49 4.36 9papA1 SER 196 HB2 -0.31 -0.00 0.18 -0.04 3.95 3.78 9papA1 SER 196 HB3 -0.49 0.04 -0.06 -0.04 3.93 3.38 9papA1 TYR 197 H -0.38 0.07 -0.05 -0.55 8.29 7.39 9papA1 TYR 197 HA 0.34 0.16 0.56 -0.75 4.56 4.87 9papA1 TYR 197 HB2 0.01 0.08 -0.12 -0.04 3.06 2.99 9papA1 TYR 197 HB3 0.07 -0.03 0.01 -0.04 2.98 2.99 9papA1 TYR 197 HD2 0.08 0.02 0.01 -0.04 7.15 7.22 9papA1 TYR 197 HE2 -0.14 0.05 0.01 -0.04 6.85 6.72 9papA1 GLY 198 H 0.00 0.03 -0.60 -0.55 8.43 7.31 9papA1 GLY 198 HA2 -0.50 0.11 0.18 -0.51 4.01 3.28 9papA1 GLY 198 HA3 -1.30 0.09 0.33 -0.51 4.01 2.62 9papA1 VAL 199 H -0.14 0.25 0.10 -0.55 8.24 7.90 9papA1 VAL 199 HA 0.02 0.06 0.61 -0.75 4.13 4.07 9papA1 VAL 199 HB 0.04 0.01 0.12 -0.04 2.12 2.25 9papA1 VAL 199 HG13 0.03 0.06 0.04 -0.04 0.97 1.06 9papA1 VAL 199 HG23 0.15 0.01 -0.15 -0.04 0.95 0.92 9papA1 CYS 200 H 0.06 0.19 0.08 -0.55 8.50 8.28 9papA1 CYS 200 HA 0.05 0.34 0.19 -0.75 4.58 4.41 9papA1 CYS 200 HB2 0.04 0.09 0.16 -0.04 2.97 3.22 9papA1 CYS 200 HB3 0.01 -0.05 0.26 -0.04 2.97 3.15 9papA1 GLY 201 H 0.02 0.27 -0.44 -0.55 8.43 7.74 9papA1 GLY 201 HA2 0.10 0.10 0.11 -0.51 4.01 3.82 9papA1 GLY 201 HA3 0.05 -0.02 0.52 -0.51 4.01 4.04 9papA1 LEU 202 H -0.13 0.14 -0.37 -0.55 8.37 7.46 9papA1 LEU 202 HA 0.02 0.41 0.50 -0.75 4.35 4.52 9papA1 LEU 202 HB2 -0.04 0.20 0.08 -0.04 1.64 1.84 9papA1 LEU 202 HB3 -0.42 -0.18 0.03 -0.04 1.64 1.04 9papA1 LEU 202 HG 0.24 -0.03 -0.14 -0.04 1.64 1.68 9papA1 LEU 202 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 9papA1 LEU 202 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.91 9papA1 TYR 203 H -0.12 0.75 -0.31 -0.55 8.29 8.06 9papA1 TYR 203 HA -0.02 0.23 0.67 -0.75 4.56 4.68 9papA1 TYR 203 HB2 0.08 0.19 -0.01 -0.04 3.06 3.27 9papA1 TYR 203 HB3 -0.02 -0.12 0.06 -0.04 2.98 2.86 9papA1 TYR 203 HD2 0.05 0.20 -0.43 -0.04 7.15 6.92 9papA1 TYR 203 HE2 0.04 0.05 -0.08 -0.04 6.85 6.82 9papA1 THR 204 H 0.05 0.36 -0.38 -0.55 8.28 7.76 9papA1 THR 204 HA -0.33 -0.01 0.16 -0.75 4.39 3.46 9papA1 THR 204 HB 0.06 0.01 0.10 -0.04 4.32 4.45 9papA1 THR 204 HG23 0.09 -0.02 -0.11 -0.04 1.22 1.15 9papA1 SER 205 H 0.02 0.12 -0.01 -0.55 8.46 8.04 9papA1 SER 205 HA -0.13 0.14 0.67 -0.75 4.49 4.42 9papA1 SER 205 HB2 0.07 0.07 -0.36 -0.04 3.95 3.69 9papA1 SER 205 HB3 0.15 -0.07 0.09 -0.04 3.93 4.06 9papA1 SER 206 H -0.26 0.29 0.12 -0.55 8.46 8.06 9papA1 SER 206 HA 0.09 0.49 1.01 -0.75 4.49 5.32 9papA1 SER 206 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.90 9papA1 SER 206 HB3 0.06 0.08 0.03 -0.04 3.93 4.06 9papA1 PHE 207 H 0.24 0.54 0.40 -0.55 8.34 8.97 9papA1 PHE 207 HA -0.04 0.25 1.01 -0.75 4.62 5.08 9papA1 PHE 207 HB2 0.10 -0.10 -0.09 -0.04 3.15 3.02 9papA1 PHE 207 HB3 0.00 0.03 -0.07 -0.04 3.06 2.98 9papA1 PHE 207 HD2 0.05 0.06 -0.30 -0.04 7.28 7.05 9papA1 PHE 207 HE2 0.01 0.01 -0.14 -0.04 7.38 7.22 9papA1 PHE 207 HZ -0.31 0.02 -0.07 -0.04 7.32 6.92 9papA1 TYR 208 H -0.21 0.58 0.35 -0.55 8.29 8.45 9papA1 TYR 208 HA 0.08 0.06 0.79 -0.75 4.56 4.74 9papA1 TYR 208 HB2 0.01 0.21 0.08 -0.04 3.06 3.32 9papA1 TYR 208 HB3 0.04 -0.01 -0.14 -0.04 2.98 2.83 9papA1 TYR 208 HD2 0.03 0.15 -0.38 -0.04 7.15 6.90 9papA1 TYR 208 HE2 0.02 -0.03 -0.26 -0.04 6.85 6.54 9papA1 PRO 209 HA -0.00 0.20 0.74 -0.51 4.44 4.86 9papA1 PRO 209 HB2 -0.00 0.06 -0.11 -0.04 2.28 2.19 9papA1 PRO 209 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 9papA1 PRO 209 HG2 0.03 0.12 -0.05 -0.04 2.03 2.09 9papA1 PRO 209 HG3 0.01 -0.04 -0.24 -0.04 2.03 1.72 9papA1 PRO 209 HD2 0.19 0.26 0.25 -0.04 3.68 4.34 9papA1 PRO 209 HD3 0.11 0.06 0.22 -0.04 3.65 3.99 9papA1 VAL 210 H 0.01 0.42 0.11 -0.55 8.24 8.23 9papA1 VAL 210 HA 0.09 0.15 0.55 -0.75 4.13 4.17 9papA1 VAL 210 HB 0.00 -0.09 -0.25 -0.04 2.12 1.74 9papA1 VAL 210 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 9papA1 VAL 210 HG23 0.05 0.02 -0.37 -0.04 0.95 0.61 9papA1 LYS 211 H 0.03 0.39 0.06 -0.55 8.42 8.34 9papA1 LYS 211 HA -0.01 -0.03 0.59 -0.75 4.32 4.11 9papA1 LYS 211 HB2 -0.02 -0.00 -0.14 -0.04 1.87 1.67 9papA1 LYS 211 HB3 -0.01 0.10 0.09 -0.04 1.79 1.93 9papA1 LYS 211 HG2 -0.02 0.05 -0.09 -0.04 1.46 1.36 9papA1 LYS 211 HG3 -0.01 -0.01 -0.18 -0.04 1.46 1.22 9papA1 LYS 211 HD2 -0.03 -0.14 0.15 -0.04 1.69 1.63 9papA1 LYS 211 HD3 -0.04 0.01 0.18 -0.04 1.68 1.78 9papA1 LYS 211 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.95 9papA1 LYS 211 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 9papA1 ASN 212 H -0.01 0.12 -0.02 -0.55 8.53 8.08 9papA1 ASN 212 HA 0.01 0.14 0.32 -0.75 4.76 4.48 9papA1 ASN 212 HB2 -0.00 0.02 0.07 -0.04 2.88 2.92 9papA1 ASN 212 HB3 0.00 0.04 0.05 -0.04 2.79 2.85 9papA1 ASN 212 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 9papA1 ASN 212 HD22 -0.01 0.02 0.00 -0.04 7.74 7.72