============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 3 1.000 95.555 34.249 38.802 -99.200 -91.000 TYR 11 0.840 111.847 41.319 26.637 -99.200 -91.000 TRP 14 1.040 102.279 47.357 25.654 -99.200 -91.000 TRP6 14 1.020 104.460 47.477 24.728 -99.200 -91.000 TRP 37 1.040 97.331 44.749 35.763 -99.200 -91.000 TRP6 37 1.020 96.714 43.465 33.873 -99.200 -91.000 TRP 51 1.040 98.803 36.859 25.649 -99.200 -91.000 TRP6 51 1.020 96.512 36.756 26.232 -99.200 -91.000 TYR 57 0.840 102.013 53.688 17.847 -99.200 -91.000 PHE 58 1.000 98.248 48.252 22.264 -99.200 -91.000 PHE 80 1.000 91.803 32.257 25.240 -99.200 -91.000 PHE 90 1.000 94.420 32.082 34.964 -99.200 -91.000 TYR 95 0.840 83.841 18.423 39.537 -99.200 -91.000 TYR 99 0.840 92.486 20.733 38.702 -99.200 -91.000 PHE 108 1.000 109.745 30.803 25.477 -99.200 -91.000 PHE 114 1.000 99.973 30.412 36.689 -99.200 -91.000 PHE 152 1.000 106.127 23.108 9.140 -99.200 -91.000 TYR 157 0.840 104.263 19.258 11.976 -99.200 -91.000 TYR 169 0.840 109.470 21.389 13.111 -99.200 -91.000 PHE 172 1.000 113.075 24.211 20.016 -99.200 -91.000 PHE 173 1.000 108.180 25.082 20.884 -99.200 -91.000 PHE 181 1.000 99.583 20.519 29.317 -99.200 -91.000 TYR 183 0.840 101.841 15.851 21.800 -99.200 -91.000 TYR 199 0.840 97.148 30.304 41.465 -99.200 -91.000 PHE 203 1.000 104.702 38.233 31.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pp3B1 ALA 1 HA 0.03 -0.06 0.16 -0.75 4.34 3.72 1pp3B1 ALA 1 HB3 0.20 -0.00 -0.04 -0.04 1.41 1.53 1pp3B1 THR 2 H -0.02 0.10 0.11 -0.55 8.28 7.92 1pp3B1 THR 2 HA 0.05 0.32 0.97 -0.75 4.39 4.98 1pp3B1 THR 2 HB -0.07 -0.08 0.13 -0.04 4.32 4.26 1pp3B1 THR 2 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 1pp3B1 PHE 3 H 0.11 0.61 0.26 -0.55 8.34 8.76 1pp3B1 PHE 3 HA -0.03 0.23 0.89 -0.75 4.62 4.95 1pp3B1 PHE 3 HB2 -0.22 -0.04 -0.06 -0.04 3.15 2.79 1pp3B1 PHE 3 HB3 -0.21 0.00 -0.19 -0.04 3.06 2.62 1pp3B1 PHE 3 HD2 -0.19 0.00 -0.44 -0.04 7.28 6.61 1pp3B1 PHE 3 HE2 -0.45 0.02 -0.25 -0.04 7.38 6.66 1pp3B1 PHE 3 HZ -0.75 -0.03 -0.25 -0.04 7.32 6.26 1pp3B1 GLU 4 H -0.03 0.61 0.34 -0.55 8.60 8.98 1pp3B1 GLU 4 HA -0.05 0.19 1.05 -0.75 4.29 4.74 1pp3B1 GLU 4 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.02 1pp3B1 GLU 4 HB3 -0.03 -0.01 0.15 -0.04 1.99 2.06 1pp3B1 GLU 4 HG2 -0.00 -0.01 -0.29 -0.04 2.34 2.00 1pp3B1 GLU 4 HG3 0.00 -0.00 -0.08 -0.04 2.34 2.22 1pp3B1 ILE 5 H 0.01 0.81 0.36 -0.55 8.25 8.88 1pp3B1 ILE 5 HA -0.08 0.28 1.06 -0.75 4.18 4.69 1pp3B1 ILE 5 HB 0.22 -0.03 0.15 -0.04 1.89 2.19 1pp3B1 ILE 5 HG12 -0.06 0.01 -0.15 -0.04 1.49 1.25 1pp3B1 ILE 5 HG13 -0.11 -0.04 -0.41 -0.04 1.21 0.61 1pp3B1 ILE 5 HG23 0.14 -0.01 -0.14 -0.04 0.93 0.88 1pp3B1 ILE 5 HD13 -0.15 -0.00 -0.17 -0.04 0.88 0.52 1pp3B1 VAL 6 H -0.10 0.69 0.37 -0.55 8.24 8.65 1pp3B1 VAL 6 HA 0.06 0.23 1.13 -0.75 4.13 4.79 1pp3B1 VAL 6 HB -0.02 -0.05 0.05 -0.04 2.12 2.06 1pp3B1 VAL 6 HG13 0.01 0.02 -0.24 -0.04 0.97 0.72 1pp3B1 VAL 6 HG23 0.00 -0.00 -0.25 -0.04 0.95 0.65 1pp3B1 ASN 7 H 0.07 0.73 0.25 -0.55 8.53 9.04 1pp3B1 ASN 7 HA 0.24 0.02 0.98 -0.75 4.76 5.24 1pp3B1 ASN 7 HB2 0.16 -0.03 0.04 -0.04 2.88 3.00 1pp3B1 ASN 7 HB3 0.02 0.14 0.15 -0.04 2.79 3.06 1pp3B1 ASN 7 HD21 -0.16 0.40 -0.01 -0.04 7.03 7.23 1pp3B1 ASN 7 HD22 -0.11 0.21 -0.35 -0.04 7.74 7.45 1pp3B1 ARG 8 H 0.07 0.58 0.22 -0.55 8.46 8.77 1pp3B1 ARG 8 HA -0.01 0.09 0.83 -0.75 4.34 4.50 1pp3B1 ARG 8 HB2 0.02 0.38 0.01 -0.04 1.90 2.27 1pp3B1 ARG 8 HB3 0.00 -0.09 0.14 -0.04 1.80 1.82 1pp3B1 ARG 8 HG2 0.01 -0.06 -0.26 -0.04 1.67 1.32 1pp3B1 ARG 8 HG3 0.01 -0.08 -0.14 -0.04 1.67 1.41 1pp3B1 ARG 8 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1pp3B1 ARG 8 HD3 0.00 0.04 -0.13 -0.04 3.22 3.09 1pp3B1 CYS 9 H -0.09 -0.03 -0.13 -0.55 8.50 7.70 1pp3B1 CYS 9 HA -0.20 0.11 0.57 -0.75 4.58 4.31 1pp3B1 CYS 9 HB2 -0.63 0.24 0.01 -0.04 2.97 2.55 1pp3B1 CYS 9 HB3 -1.52 -0.14 0.11 -0.04 2.97 1.38 1pp3B1 SER 10 H -0.22 0.12 0.18 -0.55 8.46 7.99 1pp3B1 SER 10 HA -0.05 0.15 0.50 -0.75 4.49 4.33 1pp3B1 SER 10 HB2 0.04 0.01 0.14 -0.04 3.95 4.09 1pp3B1 SER 10 HB3 0.02 0.03 0.13 -0.04 3.93 4.06 1pp3B1 TYR 11 H -0.68 -0.01 -0.30 -0.55 8.29 6.76 1pp3B1 TYR 11 HA -0.00 0.19 0.95 -0.75 4.56 4.94 1pp3B1 TYR 11 HB2 0.04 0.06 0.07 -0.04 3.06 3.18 1pp3B1 TYR 11 HB3 0.03 0.02 -0.02 -0.04 2.98 2.97 1pp3B1 TYR 11 HD2 0.02 0.12 -0.18 -0.04 7.15 7.08 1pp3B1 TYR 11 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1pp3B1 THR 12 H 0.09 0.09 0.16 -0.55 8.28 8.07 1pp3B1 THR 12 HA -0.19 0.19 0.56 -0.75 4.39 4.19 1pp3B1 THR 12 HB -0.20 -0.05 0.11 -0.04 4.32 4.13 1pp3B1 THR 12 HG23 -1.12 0.01 -0.30 -0.04 1.22 -0.23 1pp3B1 VAL 13 H -0.29 0.68 0.36 -0.55 8.24 8.44 1pp3B1 VAL 13 HA 0.13 0.26 0.92 -0.75 4.13 4.69 1pp3B1 VAL 13 HB -0.22 -0.07 0.02 -0.04 2.12 1.81 1pp3B1 VAL 13 HG13 -0.00 0.03 -0.22 -0.04 0.97 0.75 1pp3B1 VAL 13 HG23 -0.25 0.01 -0.04 -0.04 0.95 0.62 1pp3B1 TRP 14 H 0.42 0.71 0.25 -0.55 7.97 8.80 1pp3B1 TRP 14 HA -0.08 0.12 0.92 -0.75 4.62 4.83 1pp3B1 TRP 14 HB2 0.04 -0.01 0.09 -0.04 3.23 3.30 1pp3B1 TRP 14 HB3 0.00 0.12 -0.04 -0.04 3.23 3.27 1pp3B1 TRP 14 HD1 0.01 0.04 -0.18 -0.04 7.22 7.06 1pp3B1 TRP 14 HE1 0.14 0.01 -0.12 -0.04 10.20 10.19 1pp3B1 TRP 14 HE3 0.02 0.24 -0.13 -0.04 7.59 7.68 1pp3B1 TRP 14 HZ2 0.05 0.03 -0.08 -0.04 7.44 7.40 1pp3B1 TRP 14 HZ3 0.03 -0.04 0.00 -0.04 7.13 7.07 1pp3B1 TRP 14 HH2 0.03 0.04 0.01 -0.04 7.19 7.23 1pp3B1 ALA 15 H -0.08 0.37 0.17 -0.55 8.40 8.31 1pp3B1 ALA 15 HA -0.02 0.13 0.58 -0.75 4.34 4.28 1pp3B1 ALA 15 HB3 0.30 -0.01 0.03 -0.04 1.41 1.68 1pp3B1 ALA 16 H -0.23 0.49 0.40 -0.55 8.40 8.52 1pp3B1 ALA 16 HA -0.22 0.32 1.01 -0.75 4.34 4.69 1pp3B1 ALA 16 HB3 -1.62 -0.01 -0.01 -0.04 1.41 -0.27 1pp3B1 ALA 17 H -0.07 0.69 0.26 -0.55 8.40 8.73 1pp3B1 ALA 17 HA 0.05 0.31 0.97 -0.75 4.34 4.92 1pp3B1 ALA 17 HB3 -0.06 -0.02 -0.03 -0.04 1.41 1.26 1pp3B1 SER 18 H 0.34 0.66 0.34 -0.55 8.46 9.25 1pp3B1 SER 18 HA 0.08 0.06 0.71 -0.75 4.49 4.59 1pp3B1 SER 18 HB2 0.19 0.16 -0.40 -0.04 3.95 3.87 1pp3B1 SER 18 HB3 0.59 -0.01 -0.29 -0.04 3.93 4.19 1pp3B1 LYS 19 H -0.04 0.65 0.14 -0.55 8.42 8.62 1pp3B1 LYS 19 HA 0.11 0.35 0.97 -0.75 4.32 5.00 1pp3B1 LYS 19 HB2 -0.01 0.19 0.05 -0.04 1.87 2.05 1pp3B1 LYS 19 HB3 -0.01 -0.08 -0.14 -0.04 1.79 1.52 1pp3B1 LYS 19 HG2 -0.03 0.11 -0.11 -0.04 1.46 1.39 1pp3B1 LYS 19 HG3 -0.06 -0.14 -0.08 -0.04 1.46 1.14 1pp3B1 LYS 19 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1pp3B1 LYS 19 HD3 0.00 -0.03 -0.09 -0.04 1.68 1.52 1pp3B1 LYS 19 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1pp3B1 LYS 19 HE3 -0.02 0.02 -0.11 -0.04 2.99 2.84 1pp3B1 GLY 20 H -0.57 0.11 -0.25 -0.55 8.43 7.17 1pp3B1 GLY 20 HA2 -1.55 -0.14 0.35 -0.51 4.01 2.16 1pp3B1 GLY 20 HA3 -1.01 0.19 0.53 -0.51 4.01 3.21 1pp3B1 ASP 21 H -0.19 0.30 -0.37 -0.55 8.40 7.59 1pp3B1 ASP 21 HA -0.11 0.18 0.89 -0.75 4.63 4.83 1pp3B1 ASP 21 HB2 -0.05 -0.03 0.18 -0.04 2.71 2.77 1pp3B1 ASP 21 HB3 -0.07 -0.01 0.03 -0.04 2.70 2.61 1pp3B1 ALA 22 H -0.13 0.07 -0.12 -0.55 8.40 7.67 1pp3B1 ALA 22 HA -0.04 0.07 0.48 -0.75 4.34 4.10 1pp3B1 ALA 22 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.35 1pp3B1 ALA 23 H -0.00 0.11 0.18 -0.55 8.40 8.14 1pp3B1 ALA 23 HA 0.03 0.14 0.79 -0.75 4.34 4.55 1pp3B1 ALA 23 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1pp3B1 LEU 24 H 0.05 0.68 0.20 -0.55 8.37 8.75 1pp3B1 LEU 24 HA 0.00 0.10 0.77 -0.75 4.35 4.46 1pp3B1 LEU 24 HB2 -0.01 -0.02 -0.17 -0.04 1.64 1.40 1pp3B1 LEU 24 HB3 -0.06 0.00 -0.10 -0.04 1.64 1.45 1pp3B1 LEU 24 HG 0.04 -0.13 -0.40 -0.04 1.64 1.12 1pp3B1 LEU 24 HD13 0.09 0.00 -0.17 -0.04 0.93 0.81 1pp3B1 LEU 24 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 1pp3B1 ASP 25 H -0.01 0.14 0.11 -0.55 8.40 8.10 1pp3B1 ASP 25 HA 0.02 0.06 0.35 -0.75 4.63 4.30 1pp3B1 ASP 25 HB2 -0.12 0.10 -0.09 -0.04 2.71 2.56 1pp3B1 ASP 25 HB3 -0.08 0.08 0.06 -0.04 2.70 2.72 1pp3B1 ALA 26 H 0.29 0.09 0.18 -0.55 8.40 8.40 1pp3B1 ALA 26 HA 0.11 0.11 0.46 -0.75 4.34 4.27 1pp3B1 ALA 26 HB3 0.30 0.01 0.12 -0.04 1.41 1.79 1pp3B1 GLY 27 H 0.26 0.45 -0.28 -0.55 8.43 8.31 1pp3B1 GLY 27 HA2 0.12 0.24 0.54 -0.51 4.01 4.41 1pp3B1 GLY 27 HA3 0.07 0.11 0.42 -0.51 4.01 4.10 1pp3B1 GLY 28 H -0.02 0.40 -0.39 -0.55 8.43 7.87 1pp3B1 GLY 28 HA2 -0.17 0.20 0.58 -0.51 4.01 4.11 1pp3B1 GLY 28 HA3 -0.18 0.30 0.48 -0.51 4.01 4.10 1pp3B1 ARG 29 H -0.48 0.55 0.16 -0.55 8.46 8.14 1pp3B1 ARG 29 HA -0.47 0.08 0.62 -0.75 4.34 3.82 1pp3B1 ARG 29 HB2 -1.82 -0.07 -0.13 -0.04 1.90 -0.16 1pp3B1 ARG 29 HB3 -0.78 0.09 -0.10 -0.04 1.80 0.97 1pp3B1 ARG 29 HG2 -1.40 0.06 -0.40 -0.04 1.67 -0.11 1pp3B1 ARG 29 HG3 -1.86 -0.05 -0.09 -0.04 1.67 -0.37 1pp3B1 ARG 29 HD2 -0.36 -0.05 0.05 -0.04 3.22 2.81 1pp3B1 ARG 29 HD3 -0.43 -0.04 0.11 -0.04 3.22 2.82 1pp3B1 GLN 30 H -0.25 0.14 0.12 -0.55 8.47 7.94 1pp3B1 GLN 30 HA -0.73 0.07 0.66 -0.75 4.36 3.61 1pp3B1 GLN 30 HB2 -0.09 0.01 0.06 -0.04 2.15 2.09 1pp3B1 GLN 30 HB3 -0.22 -0.00 0.12 -0.04 2.02 1.88 1pp3B1 GLN 30 HG2 -0.60 -0.02 -0.29 -0.04 2.40 1.44 1pp3B1 GLN 30 HG3 -1.69 -0.00 -0.10 -0.04 2.39 0.56 1pp3B1 GLN 30 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 1pp3B1 GLN 30 HE22 -0.25 -0.04 -0.10 -0.04 7.69 7.25 1pp3B1 LEU 31 H -0.51 0.71 0.37 -0.55 8.37 8.40 1pp3B1 LEU 31 HA -0.19 0.13 0.95 -0.75 4.35 4.49 1pp3B1 LEU 31 HB2 -0.10 -0.02 0.20 -0.04 1.64 1.69 1pp3B1 LEU 31 HB3 -0.04 0.09 -0.03 -0.04 1.64 1.62 1pp3B1 LEU 31 HG -0.10 0.03 -0.34 -0.04 1.64 1.19 1pp3B1 LEU 31 HD13 0.23 -0.01 -0.16 -0.04 0.93 0.96 1pp3B1 LEU 31 HD23 -0.02 0.03 -0.32 -0.04 0.89 0.53 1pp3B1 ASN 32 H -0.17 0.14 0.06 -0.55 8.53 8.01 1pp3B1 ASN 32 HA -0.20 -0.01 0.53 -0.75 4.76 4.33 1pp3B1 ASN 32 HB2 -0.09 0.04 0.03 -0.04 2.88 2.82 1pp3B1 ASN 32 HB3 -0.08 0.03 0.09 -0.04 2.79 2.79 1pp3B1 ASN 32 HD21 -0.08 -0.00 -0.01 -0.04 7.03 6.90 1pp3B1 ASN 32 HD22 -0.07 0.04 0.01 -0.04 7.74 7.68 1pp3B1 SER 33 H -0.08 0.05 -0.02 -0.55 8.46 7.86 1pp3B1 SER 33 HA -0.08 0.12 0.30 -0.75 4.49 4.08 1pp3B1 SER 33 HB2 -0.06 0.00 -0.12 -0.04 3.95 3.73 1pp3B1 SER 33 HB3 -0.04 -0.11 0.07 -0.04 3.93 3.81 1pp3B1 GLY 34 H -0.03 0.62 0.34 -0.55 8.43 8.82 1pp3B1 GLY 34 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 1pp3B1 GLY 34 HA3 -0.02 0.04 0.57 -0.51 4.01 4.09 1pp3B1 GLU 35 H -0.03 0.58 -0.21 -0.55 8.60 8.39 1pp3B1 GLU 35 HA -0.01 0.10 0.73 -0.75 4.29 4.36 1pp3B1 GLU 35 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.06 1pp3B1 GLU 35 HB3 -0.03 0.01 0.16 -0.04 1.99 2.09 1pp3B1 GLU 35 HG2 -0.03 0.03 -0.08 -0.04 2.34 2.21 1pp3B1 GLU 35 HG3 -0.05 0.12 -0.23 -0.04 2.34 2.14 1pp3B1 SER 36 H 0.03 0.21 0.26 -0.55 8.46 8.41 1pp3B1 SER 36 HA 0.10 0.24 0.98 -0.75 4.49 5.06 1pp3B1 SER 36 HB2 0.07 -0.02 0.00 -0.04 3.95 3.96 1pp3B1 SER 36 HB3 0.04 0.00 -0.10 -0.04 3.93 3.84 1pp3B1 TRP 37 H 0.21 0.65 0.35 -0.55 7.97 8.64 1pp3B1 TRP 37 HA -0.01 0.11 0.84 -0.75 4.62 4.80 1pp3B1 TRP 37 HB2 -0.01 0.05 -0.22 -0.04 3.23 3.01 1pp3B1 TRP 37 HB3 0.00 -0.02 0.07 -0.04 3.23 3.24 1pp3B1 TRP 37 HD1 -0.01 -0.01 0.06 -0.04 7.22 7.21 1pp3B1 TRP 37 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.07 1pp3B1 TRP 37 HE3 -0.00 -0.02 -0.17 -0.04 7.59 7.36 1pp3B1 TRP 37 HZ2 -0.04 -0.16 -0.12 -0.04 7.44 7.07 1pp3B1 TRP 37 HZ3 -0.08 0.01 -0.51 -0.04 7.13 6.51 1pp3B1 TRP 37 HH2 -0.08 -0.00 -0.52 -0.04 7.19 6.54 1pp3B1 THR 38 H 0.19 0.21 0.17 -0.55 8.28 8.30 1pp3B1 THR 38 HA -0.12 0.26 1.15 -0.75 4.39 4.92 1pp3B1 THR 38 HB 0.00 -0.03 -0.01 -0.04 4.32 4.25 1pp3B1 THR 38 HG23 0.04 -0.01 0.07 -0.04 1.22 1.29 1pp3B1 ILE 39 H -0.24 0.72 0.35 -0.55 8.25 8.53 1pp3B1 ILE 39 HA -0.21 0.18 0.99 -0.75 4.18 4.39 1pp3B1 ILE 39 HB -0.35 -0.04 0.01 -0.04 1.89 1.47 1pp3B1 ILE 39 HG12 -0.42 0.15 -0.03 -0.04 1.49 1.14 1pp3B1 ILE 39 HG13 -0.23 -0.03 -0.39 -0.04 1.21 0.52 1pp3B1 ILE 39 HG23 -1.49 -0.00 -0.28 -0.04 0.93 -0.88 1pp3B1 ILE 39 HD13 -0.54 -0.01 -0.24 -0.04 0.88 0.05 1pp3B1 ASN 40 H -0.09 0.16 0.17 -0.55 8.53 8.22 1pp3B1 ASN 40 HA 0.01 0.40 0.98 -0.75 4.76 5.40 1pp3B1 ASN 40 HB2 -0.01 -0.03 -0.06 -0.04 2.88 2.74 1pp3B1 ASN 40 HB3 -0.01 -0.09 0.10 -0.04 2.79 2.75 1pp3B1 ASN 40 HD21 0.01 0.02 -0.18 -0.04 7.03 6.84 1pp3B1 ASN 40 HD22 0.00 -0.10 -0.14 -0.04 7.74 7.46 1pp3B1 VAL 41 H 0.07 0.86 0.22 -0.55 8.24 8.83 1pp3B1 VAL 41 HA -0.04 0.03 0.88 -0.75 4.13 4.25 1pp3B1 VAL 41 HB 0.01 0.06 -0.04 -0.04 2.12 2.10 1pp3B1 VAL 41 HG13 0.07 0.03 -0.17 -0.04 0.97 0.86 1pp3B1 VAL 41 HG23 -0.50 -0.03 -0.26 -0.04 0.95 0.12 1pp3B1 GLU 42 H 0.02 0.05 0.08 -0.55 8.60 8.21 1pp3B1 GLU 42 HA 0.04 0.13 0.39 -0.75 4.29 4.09 1pp3B1 GLU 42 HB2 0.03 -0.06 0.06 -0.04 2.09 2.08 1pp3B1 GLU 42 HB3 0.03 0.11 0.03 -0.04 1.99 2.12 1pp3B1 GLU 42 HG2 0.01 -0.06 0.06 -0.04 2.34 2.32 1pp3B1 GLU 42 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1pp3B1 PRO 43 HA 0.09 -0.01 0.46 -0.51 4.44 4.47 1pp3B1 PRO 43 HB2 0.04 -0.00 0.01 -0.04 2.28 2.28 1pp3B1 PRO 43 HB3 0.05 0.06 0.12 -0.04 2.02 2.20 1pp3B1 PRO 43 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 1pp3B1 PRO 43 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1pp3B1 PRO 43 HD2 0.03 0.03 0.22 -0.04 3.68 3.91 1pp3B1 PRO 43 HD3 0.04 0.24 0.19 -0.04 3.65 4.08 1pp3B1 GLY 44 H 0.08 0.04 -0.05 -0.55 8.43 7.96 1pp3B1 GLY 44 HA2 0.05 0.21 0.32 -0.51 4.01 4.09 1pp3B1 GLY 44 HA3 0.03 0.08 0.50 -0.51 4.01 4.11 1pp3B1 THR 45 H 0.09 0.23 -0.33 -0.55 8.28 7.72 1pp3B1 THR 45 HA 0.04 0.03 0.38 -0.75 4.39 4.10 1pp3B1 THR 45 HB 0.16 -0.08 0.04 -0.04 4.32 4.41 1pp3B1 THR 45 HG23 0.06 -0.02 -0.24 -0.04 1.22 0.97 1pp3B1 ASN 46 H 0.02 0.20 0.25 -0.55 8.53 8.45 1pp3B1 ASN 46 HA 0.04 0.04 1.03 -0.75 4.76 5.12 1pp3B1 ASN 46 HB2 0.01 0.04 0.17 -0.04 2.88 3.06 1pp3B1 ASN 46 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 1pp3B1 ASN 46 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.95 1pp3B1 ASN 46 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 1pp3B1 GLY 47 H -0.03 0.12 0.18 -0.55 8.43 8.15 1pp3B1 GLY 47 HA2 -0.08 -0.01 0.29 -0.51 4.01 3.70 1pp3B1 GLY 47 HA3 0.01 0.07 0.42 -0.51 4.01 3.99 1pp3B1 GLY 48 H -0.31 0.37 -0.00 -0.55 8.43 7.94 1pp3B1 GLY 48 HA2 -0.18 0.13 0.60 -0.51 4.01 4.04 1pp3B1 GLY 48 HA3 -0.79 -0.04 0.21 -0.51 4.01 2.89 1pp3B1 LYS 49 H -0.01 0.58 0.37 -0.55 8.42 8.80 1pp3B1 LYS 49 HA -0.15 0.33 0.96 -0.75 4.32 4.71 1pp3B1 LYS 49 HB2 0.26 -0.05 -0.01 -0.04 1.87 2.03 1pp3B1 LYS 49 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.75 1pp3B1 LYS 49 HG2 -0.25 0.04 -0.18 -0.04 1.46 1.03 1pp3B1 LYS 49 HG3 -0.19 0.11 -0.45 -0.04 1.46 0.90 1pp3B1 LYS 49 HD2 -0.94 -0.05 -0.13 -0.04 1.69 0.53 1pp3B1 LYS 49 HD3 -0.45 -0.04 -0.14 -0.04 1.68 1.01 1pp3B1 LYS 49 HE2 -1.43 0.06 -0.13 -0.04 2.99 1.44 1pp3B1 LYS 49 HE3 -0.91 -0.04 -0.11 -0.04 2.99 1.88 1pp3B1 ILE 50 H 0.25 0.59 0.36 -0.55 8.25 8.90 1pp3B1 ILE 50 HA 0.24 0.38 1.08 -0.75 4.18 5.12 1pp3B1 ILE 50 HB 0.05 -0.06 0.10 -0.04 1.89 1.94 1pp3B1 ILE 50 HG12 0.01 0.07 0.03 -0.04 1.49 1.56 1pp3B1 ILE 50 HG13 0.29 -0.06 -0.42 -0.04 1.21 0.98 1pp3B1 ILE 50 HG23 0.10 0.01 -0.11 -0.04 0.93 0.89 1pp3B1 ILE 50 HD13 -0.22 -0.02 -0.18 -0.04 0.88 0.43 1pp3B1 TRP 51 H 0.02 0.54 0.34 -0.55 7.97 8.32 1pp3B1 TRP 51 HA 0.23 0.12 0.67 -0.75 4.62 4.89 1pp3B1 TRP 51 HB2 0.06 0.03 0.15 -0.04 3.23 3.43 1pp3B1 TRP 51 HB3 0.06 0.00 -0.19 -0.04 3.23 3.06 1pp3B1 TRP 51 HD1 0.04 0.25 -0.21 -0.04 7.22 7.27 1pp3B1 TRP 51 HE1 0.08 0.43 -0.02 -0.04 10.20 10.65 1pp3B1 TRP 51 HE3 0.10 -0.12 -0.55 -0.04 7.59 6.98 1pp3B1 TRP 51 HZ2 0.11 0.09 -0.19 -0.04 7.44 7.41 1pp3B1 TRP 51 HZ3 0.20 0.04 -0.17 -0.04 7.13 7.15 1pp3B1 TRP 51 HH2 0.15 0.19 -0.16 -0.04 7.19 7.33 1pp3B1 ALA 52 H 0.23 0.17 0.18 -0.55 8.40 8.44 1pp3B1 ALA 52 HA -0.29 0.17 0.79 -0.75 4.34 4.26 1pp3B1 ALA 52 HB3 -0.83 -0.02 -0.03 -0.04 1.41 0.49 1pp3B1 ARG 53 H 0.03 0.20 0.11 -0.55 8.46 8.24 1pp3B1 ARG 53 HA 0.18 0.25 0.74 -0.75 4.34 4.76 1pp3B1 ARG 53 HB2 0.23 -0.01 0.13 -0.04 1.90 2.21 1pp3B1 ARG 53 HB3 0.15 -0.01 -0.03 -0.04 1.80 1.86 1pp3B1 ARG 53 HG2 0.37 0.03 -0.12 -0.04 1.67 1.91 1pp3B1 ARG 53 HG3 -0.01 -0.06 -0.39 -0.04 1.67 1.17 1pp3B1 ARG 53 HD2 0.19 -0.17 -0.19 -0.04 3.22 3.01 1pp3B1 ARG 53 HD3 0.24 0.08 -0.12 -0.04 3.22 3.37 1pp3B1 THR 54 H 0.10 0.27 0.14 -0.55 8.28 8.23 1pp3B1 THR 54 HA 0.32 0.22 1.07 -0.75 4.39 5.25 1pp3B1 THR 54 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 1pp3B1 THR 54 HG23 0.05 0.02 -0.20 -0.04 1.22 1.05 1pp3B1 ASP 55 H 0.26 0.18 0.16 -0.55 8.40 8.45 1pp3B1 ASP 55 HA 0.04 0.03 0.40 -0.75 4.63 4.35 1pp3B1 ASP 55 HB2 -0.04 0.08 0.01 -0.04 2.71 2.71 1pp3B1 ASP 55 HB3 -0.06 0.04 0.17 -0.04 2.70 2.81 1pp3B1 CYS 56 H -0.97 0.08 0.03 -0.55 8.50 7.09 1pp3B1 CYS 56 HA -0.59 0.38 1.08 -0.75 4.58 4.70 1pp3B1 CYS 56 HB2 -2.81 -0.06 -0.15 -0.04 2.97 -0.09 1pp3B1 CYS 56 HB3 -1.45 0.02 -0.16 -0.04 2.97 1.34 1pp3B1 TYR 57 H -0.80 0.55 0.22 -0.55 8.29 7.70 1pp3B1 TYR 57 HA -0.33 0.10 0.64 -0.75 4.56 4.22 1pp3B1 TYR 57 HB2 -0.24 0.06 -0.08 -0.04 3.06 2.76 1pp3B1 TYR 57 HB3 -0.30 -0.02 0.10 -0.04 2.98 2.72 1pp3B1 TYR 57 HD2 -0.10 0.00 -0.03 -0.04 7.15 6.98 1pp3B1 TYR 57 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 1pp3B1 PHE 58 H -0.46 0.24 0.08 -0.55 8.34 7.65 1pp3B1 PHE 58 HA -0.31 0.26 0.77 -0.75 4.62 4.59 1pp3B1 PHE 58 HB2 -0.16 -0.02 -0.07 -0.04 3.15 2.86 1pp3B1 PHE 58 HB3 -0.16 0.02 -0.20 -0.04 3.06 2.68 1pp3B1 PHE 58 HD2 -0.21 -0.02 -0.54 -0.04 7.28 6.47 1pp3B1 PHE 58 HE2 -0.44 -0.00 -0.55 -0.04 7.38 6.34 1pp3B1 PHE 58 HZ -0.19 0.06 -0.38 -0.04 7.32 6.77 1pp3B1 ASP 59 H -0.06 0.63 0.24 -0.55 8.40 8.67 1pp3B1 ASP 59 HA -0.18 0.19 0.69 -0.75 4.63 4.57 1pp3B1 ASP 59 HB2 -0.03 -0.14 0.25 -0.04 2.71 2.75 1pp3B1 ASP 59 HB3 -0.06 0.09 0.12 -0.04 2.70 2.82 1pp3B1 ASP 60 H -0.03 0.15 0.18 -0.55 8.40 8.16 1pp3B1 ASP 60 HA -0.02 0.15 0.43 -0.75 4.63 4.43 1pp3B1 ASP 60 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 1pp3B1 ASP 60 HB3 -0.01 0.03 0.14 -0.04 2.70 2.82 1pp3B1 SER 61 H -0.02 0.02 -0.11 -0.55 8.46 7.81 1pp3B1 SER 61 HA -0.02 0.16 0.48 -0.75 4.49 4.35 1pp3B1 SER 61 HB2 -0.01 0.07 0.11 -0.04 3.95 4.08 1pp3B1 SER 61 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1pp3B1 GLY 62 H -0.03 0.25 -0.59 -0.55 8.43 7.52 1pp3B1 GLY 62 HA2 -0.11 0.07 0.21 -0.51 4.01 3.67 1pp3B1 GLY 62 HA3 -0.10 0.15 0.65 -0.51 4.01 4.20 1pp3B1 SER 63 H 0.02 -0.08 -0.08 -0.55 8.46 7.77 1pp3B1 SER 63 HA 0.09 0.39 0.94 -0.75 4.49 5.16 1pp3B1 SER 63 HB2 0.02 0.05 -0.02 -0.04 3.95 3.96 1pp3B1 SER 63 HB3 0.02 -0.17 0.07 -0.04 3.93 3.81 1pp3B1 GLY 64 H 0.17 0.81 0.26 -0.55 8.43 9.12 1pp3B1 GLY 64 HA2 -0.05 -0.02 0.41 -0.51 4.01 3.83 1pp3B1 GLY 64 HA3 -0.27 0.25 0.63 -0.51 4.01 4.12 1pp3B1 ILE 65 H -0.56 0.52 0.28 -0.55 8.25 7.95 1pp3B1 ILE 65 HA -0.12 0.00 0.57 -0.75 4.18 3.88 1pp3B1 ILE 65 HB -0.08 0.06 -0.25 -0.04 1.89 1.58 1pp3B1 ILE 65 HG12 -0.06 -0.00 -0.04 -0.04 1.49 1.34 1pp3B1 ILE 65 HG13 -0.09 0.16 0.03 -0.04 1.21 1.28 1pp3B1 ILE 65 HG23 -0.12 0.00 -0.12 -0.04 0.93 0.64 1pp3B1 ILE 65 HD13 -0.02 -0.02 0.08 -0.04 0.88 0.87 1pp3B1 CYS 66 H -0.10 0.14 0.13 -0.55 8.50 8.12 1pp3B1 CYS 66 HA -0.31 0.26 0.90 -0.75 4.58 4.68 1pp3B1 CYS 66 HB2 -0.00 -0.09 -0.12 -0.04 2.97 2.71 1pp3B1 CYS 66 HB3 -0.07 0.12 -0.06 -0.04 2.97 2.92 1pp3B1 LYS 67 H -0.10 0.58 0.28 -0.55 8.42 8.62 1pp3B1 LYS 67 HA -0.05 0.03 0.59 -0.75 4.32 4.13 1pp3B1 LYS 67 HB2 -0.04 0.01 0.14 -0.04 1.87 1.95 1pp3B1 LYS 67 HB3 -0.03 0.13 0.19 -0.04 1.79 2.04 1pp3B1 LYS 67 HG2 -0.07 -0.08 0.03 -0.04 1.46 1.30 1pp3B1 LYS 67 HG3 -0.09 0.20 0.17 -0.04 1.46 1.70 1pp3B1 LYS 67 HD2 -0.04 -0.01 0.08 -0.04 1.69 1.67 1pp3B1 LYS 67 HD3 -0.04 -0.00 0.12 -0.04 1.68 1.71 1pp3B1 LYS 67 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.85 1pp3B1 LYS 67 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.87 1pp3B1 THR 68 H 0.01 0.21 0.01 -0.55 8.28 7.96 1pp3B1 THR 68 HA 0.03 0.28 0.65 -0.75 4.39 4.59 1pp3B1 THR 68 HB 0.05 0.27 0.06 -0.04 4.32 4.67 1pp3B1 THR 68 HG23 0.02 0.02 -0.30 -0.04 1.22 0.91 1pp3B1 GLY 69 H 0.06 0.59 0.01 -0.55 8.43 8.54 1pp3B1 GLY 69 HA2 0.11 0.11 0.07 -0.51 4.01 3.78 1pp3B1 GLY 69 HA3 0.41 0.08 0.28 -0.51 4.01 4.27 1pp3B1 ASP 70 H 0.10 0.15 -0.41 -0.55 8.40 7.69 1pp3B1 ASP 70 HA 0.17 0.08 0.26 -0.75 4.63 4.38 1pp3B1 ASP 70 HB2 0.03 0.20 0.05 -0.04 2.71 2.95 1pp3B1 ASP 70 HB3 0.05 0.02 0.05 -0.04 2.70 2.78 1pp3B1 CYS 71 H 0.19 0.20 0.04 -0.55 8.50 8.39 1pp3B1 CYS 71 HA 0.17 0.31 0.88 -0.75 4.58 5.18 1pp3B1 CYS 71 HB2 0.24 -0.04 -0.06 -0.04 2.97 3.07 1pp3B1 CYS 71 HB3 0.50 0.12 -0.21 -0.04 2.97 3.34 1pp3B1 GLY 72 H 0.07 0.25 -0.07 -0.55 8.43 8.14 1pp3B1 GLY 72 HA2 0.04 0.05 0.27 -0.51 4.01 3.86 1pp3B1 GLY 72 HA3 0.04 0.08 0.33 -0.51 4.01 3.96 1pp3B1 GLY 73 H 0.08 -0.05 -0.43 -0.55 8.43 7.48 1pp3B1 GLY 73 HA2 0.09 0.00 0.21 -0.51 4.01 3.80 1pp3B1 GLY 73 HA3 0.06 0.09 0.43 -0.51 4.01 4.08 1pp3B1 LEU 74 H 0.10 0.29 -0.34 -0.55 8.37 7.88 1pp3B1 LEU 74 HA 0.02 0.25 1.01 -0.75 4.35 4.88 1pp3B1 LEU 74 HB2 0.01 0.05 -0.18 -0.04 1.64 1.47 1pp3B1 LEU 74 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.46 1pp3B1 LEU 74 HG 0.03 0.14 -0.30 -0.04 1.64 1.47 1pp3B1 LEU 74 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.82 1pp3B1 LEU 74 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 1pp3B1 LEU 75 H -0.36 0.53 0.19 -0.55 8.37 8.18 1pp3B1 LEU 75 HA -1.18 0.02 0.36 -0.75 4.35 2.79 1pp3B1 LEU 75 HB2 -1.16 -0.05 -0.01 -0.04 1.64 0.37 1pp3B1 LEU 75 HB3 -0.42 0.01 0.16 -0.04 1.64 1.34 1pp3B1 LEU 75 HG -0.31 0.11 -0.36 -0.04 1.64 1.04 1pp3B1 LEU 75 HD13 -0.29 -0.04 -0.16 -0.04 0.93 0.41 1pp3B1 LEU 75 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.57 1pp3B1 ARG 76 H -0.19 0.08 -0.04 -0.55 8.46 7.76 1pp3B1 ARG 76 HA -0.10 0.10 0.57 -0.75 4.34 4.15 1pp3B1 ARG 76 HB2 -0.07 -0.08 0.17 -0.04 1.90 1.88 1pp3B1 ARG 76 HB3 -0.03 0.16 0.09 -0.04 1.80 1.98 1pp3B1 ARG 76 HG2 -0.11 0.15 0.11 -0.04 1.67 1.78 1pp3B1 ARG 76 HG3 -0.14 -0.15 0.04 -0.04 1.67 1.38 1pp3B1 ARG 76 HD2 -0.05 -0.06 0.06 -0.04 3.22 3.13 1pp3B1 ARG 76 HD3 -0.03 0.09 0.11 -0.04 3.22 3.35 1pp3B1 CYS 77 H -0.05 0.31 -0.19 -0.55 8.50 8.03 1pp3B1 CYS 77 HA 0.05 -0.00 0.34 -0.75 4.58 4.22 1pp3B1 CYS 77 HB2 -0.04 0.12 0.14 -0.04 2.97 3.15 1pp3B1 CYS 77 HB3 0.22 0.09 -0.05 -0.04 2.97 3.19 1pp3B1 LYS 78 H 0.05 0.05 0.16 -0.55 8.42 8.13 1pp3B1 LYS 78 HA 0.01 0.10 0.59 -0.75 4.32 4.27 1pp3B1 LYS 78 HB2 0.00 0.01 -0.05 -0.04 1.87 1.79 1pp3B1 LYS 78 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.67 1pp3B1 LYS 78 HG2 -0.00 -0.04 -0.10 -0.04 1.46 1.27 1pp3B1 LYS 78 HG3 0.00 0.21 -0.27 -0.04 1.46 1.37 1pp3B1 LYS 78 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1pp3B1 LYS 78 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 1pp3B1 LYS 78 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1pp3B1 LYS 78 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1pp3B1 ARG 79 H 0.08 0.01 0.07 -0.55 8.46 8.07 1pp3B1 ARG 79 HA -0.21 0.25 0.75 -0.75 4.34 4.38 1pp3B1 ARG 79 HB2 0.03 0.01 -0.09 -0.04 1.90 1.82 1pp3B1 ARG 79 HB3 -0.06 0.00 0.13 -0.04 1.80 1.82 1pp3B1 ARG 79 HG2 -0.01 -0.16 -0.33 -0.04 1.67 1.14 1pp3B1 ARG 79 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.51 1pp3B1 ARG 79 HD2 -0.08 0.04 0.04 -0.04 3.22 3.18 1pp3B1 ARG 79 HD3 -0.10 0.30 -0.23 -0.04 3.22 3.15 1pp3B1 PHE 80 H -0.19 0.14 0.11 -0.55 8.34 7.84 1pp3B1 PHE 80 HA -0.22 0.08 0.39 -0.75 4.62 4.12 1pp3B1 PHE 80 HB2 -0.16 0.00 0.01 -0.04 3.15 2.96 1pp3B1 PHE 80 HB3 -0.40 0.06 -0.01 -0.04 3.06 2.67 1pp3B1 PHE 80 HD2 -0.14 0.02 -0.10 -0.04 7.28 7.01 1pp3B1 PHE 80 HE2 -0.07 0.10 -0.13 -0.04 7.38 7.24 1pp3B1 PHE 80 HZ -0.09 0.28 -0.22 -0.04 7.32 7.25 1pp3B1 GLY 81 H -1.07 0.06 -0.00 -0.55 8.43 6.88 1pp3B1 GLY 81 HA2 0.15 0.25 0.25 -0.51 4.01 4.15 1pp3B1 GLY 81 HA3 -0.12 0.09 0.07 -0.51 4.01 3.54 1pp3B1 ARG 82 H 0.06 0.44 -0.10 -0.55 8.46 8.30 1pp3B1 ARG 82 HA -0.04 0.09 0.47 -0.75 4.34 4.11 1pp3B1 ARG 82 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 1pp3B1 ARG 82 HB3 0.02 -0.17 0.11 -0.04 1.80 1.73 1pp3B1 ARG 82 HG2 -0.01 0.35 -0.24 -0.04 1.67 1.73 1pp3B1 ARG 82 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.60 1pp3B1 ARG 82 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.09 1pp3B1 ARG 82 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 1pp3B1 PRO 83 HA -0.07 -0.00 0.28 -0.51 4.44 4.14 1pp3B1 PRO 83 HB2 -0.05 -0.03 0.01 -0.04 2.28 2.17 1pp3B1 PRO 83 HB3 -0.06 0.15 0.13 -0.04 2.02 2.20 1pp3B1 PRO 83 HG2 -0.07 -0.05 0.09 -0.04 2.03 1.96 1pp3B1 PRO 83 HG3 -0.12 0.07 0.11 -0.04 2.03 2.05 1pp3B1 PRO 83 HD2 -0.05 0.06 0.19 -0.04 3.68 3.83 1pp3B1 PRO 83 HD3 -0.08 0.24 0.25 -0.04 3.65 4.01 1pp3B1 PRO 84 HA -0.01 0.29 0.46 -0.51 4.44 4.67 1pp3B1 PRO 84 HB2 0.11 -0.04 -0.24 -0.04 2.28 2.06 1pp3B1 PRO 84 HB3 0.06 -0.03 -0.30 -0.04 2.02 1.72 1pp3B1 PRO 84 HG2 0.05 -0.03 0.08 -0.04 2.03 2.09 1pp3B1 PRO 84 HG3 0.06 0.03 -0.06 -0.04 2.03 2.01 1pp3B1 PRO 84 HD2 0.01 0.18 0.37 -0.04 3.68 4.20 1pp3B1 PRO 84 HD3 0.00 0.05 0.11 -0.04 3.65 3.77 1pp3B1 THR 85 H -0.04 0.56 -0.11 -0.55 8.28 8.14 1pp3B1 THR 85 HA 0.02 0.04 0.69 -0.75 4.39 4.38 1pp3B1 THR 85 HB -0.11 0.06 -0.16 -0.04 4.32 4.07 1pp3B1 THR 85 HG23 -0.08 0.01 -0.39 -0.04 1.22 0.72 1pp3B1 THR 86 H -0.05 -0.11 0.18 -0.55 8.28 7.74 1pp3B1 THR 86 HA 0.05 0.26 0.68 -0.75 4.39 4.62 1pp3B1 THR 86 HB -0.02 0.00 0.18 -0.04 4.32 4.45 1pp3B1 THR 86 HG23 0.14 0.02 0.05 -0.04 1.22 1.39 1pp3B1 LEU 87 H 0.06 0.45 0.37 -0.55 8.37 8.70 1pp3B1 LEU 87 HA 0.12 0.30 1.20 -0.75 4.35 5.22 1pp3B1 LEU 87 HB2 -0.05 -0.12 0.13 -0.04 1.64 1.56 1pp3B1 LEU 87 HB3 -0.08 0.03 -0.13 -0.04 1.64 1.42 1pp3B1 LEU 87 HG -0.12 0.31 -0.31 -0.04 1.64 1.47 1pp3B1 LEU 87 HD13 -0.27 -0.04 -0.10 -0.04 0.93 0.47 1pp3B1 LEU 87 HD23 -0.30 0.02 -0.20 -0.04 0.89 0.38 1pp3B1 ALA 88 H 0.12 0.65 0.34 -0.55 8.40 8.97 1pp3B1 ALA 88 HA 0.06 0.16 0.88 -0.75 4.34 4.70 1pp3B1 ALA 88 HB3 -0.50 -0.02 0.12 -0.04 1.41 0.97 1pp3B1 GLU 89 H 0.24 0.73 0.34 -0.55 8.60 9.37 1pp3B1 GLU 89 HA -0.09 0.35 1.10 -0.75 4.29 4.90 1pp3B1 GLU 89 HB2 0.03 -0.07 -0.05 -0.04 2.09 1.96 1pp3B1 GLU 89 HB3 -0.10 0.03 -0.05 -0.04 1.99 1.82 1pp3B1 GLU 89 HG2 -0.14 0.07 -0.27 -0.04 2.34 1.95 1pp3B1 GLU 89 HG3 -0.02 -0.00 -0.37 -0.04 2.34 1.91 1pp3B1 PHE 90 H -0.48 0.65 0.25 -0.55 8.34 8.20 1pp3B1 PHE 90 HA 0.14 0.38 0.95 -0.75 4.62 5.34 1pp3B1 PHE 90 HB2 0.16 -0.03 -0.16 -0.04 3.15 3.08 1pp3B1 PHE 90 HB3 0.31 0.04 -0.23 -0.04 3.06 3.13 1pp3B1 PHE 90 HD2 0.07 -0.02 -0.44 -0.04 7.28 6.85 1pp3B1 PHE 90 HE2 -0.22 -0.00 -0.26 -0.04 7.38 6.86 1pp3B1 PHE 90 HZ -0.33 0.01 -0.28 -0.04 7.32 6.68 1pp3B1 SER 91 H 0.26 0.61 0.33 -0.55 8.46 9.11 1pp3B1 SER 91 HA 0.12 0.22 0.96 -0.75 4.49 5.04 1pp3B1 SER 91 HB2 0.17 0.01 0.18 -0.04 3.95 4.27 1pp3B1 SER 91 HB3 0.12 0.07 0.08 -0.04 3.93 4.16 1pp3B1 LEU 92 H 0.18 0.80 0.17 -0.55 8.37 8.98 1pp3B1 LEU 92 HA 0.19 0.08 1.00 -0.75 4.35 4.87 1pp3B1 LEU 92 HB2 0.17 -0.10 0.07 -0.04 1.64 1.73 1pp3B1 LEU 92 HB3 0.19 -0.07 0.07 -0.04 1.64 1.79 1pp3B1 LEU 92 HG 0.39 0.06 -0.17 -0.04 1.64 1.88 1pp3B1 LEU 92 HD13 0.29 0.04 -0.14 -0.04 0.93 1.08 1pp3B1 LEU 92 HD23 0.35 0.00 -0.26 -0.04 0.89 0.95 1pp3B1 ASN 93 H 0.11 0.08 0.04 -0.55 8.53 8.21 1pp3B1 ASN 93 HA 0.07 -0.03 0.21 -0.75 4.76 4.26 1pp3B1 ASN 93 HB2 0.06 0.10 0.01 -0.04 2.88 3.02 1pp3B1 ASN 93 HB3 0.04 0.03 0.15 -0.04 2.79 2.97 1pp3B1 ASN 93 HD21 0.05 0.08 0.00 -0.04 7.03 7.12 1pp3B1 ASN 93 HD22 0.04 0.04 -0.02 -0.04 7.74 7.76 1pp3B1 GLN 94 H 0.18 0.78 0.00 -0.55 8.47 8.88 1pp3B1 GLN 94 HA 0.03 0.13 0.74 -0.75 4.36 4.50 1pp3B1 GLN 94 HB2 0.47 0.06 0.08 -0.04 2.15 2.71 1pp3B1 GLN 94 HB3 0.25 -0.01 -0.02 -0.04 2.02 2.20 1pp3B1 GLN 94 HG2 0.21 -0.02 -0.49 -0.04 2.40 2.06 1pp3B1 GLN 94 HG3 0.19 -0.03 -0.12 -0.04 2.39 2.39 1pp3B1 GLN 94 HE21 0.03 0.03 -0.11 -0.04 6.97 6.88 1pp3B1 GLN 94 HE22 0.09 0.42 -0.35 -0.04 7.69 7.81 1pp3B1 TYR 95 H -0.16 0.24 0.09 -0.55 8.29 7.92 1pp3B1 TYR 95 HA 0.05 0.03 0.31 -0.75 4.56 4.20 1pp3B1 TYR 95 HB2 0.10 0.19 -0.05 -0.04 3.06 3.26 1pp3B1 TYR 95 HB3 0.06 0.00 0.20 -0.04 2.98 3.20 1pp3B1 TYR 95 HD2 0.05 0.01 -0.12 -0.04 7.15 7.05 1pp3B1 TYR 95 HE2 0.01 0.00 -0.02 -0.04 6.85 6.81 1pp3B1 GLY 96 H 0.08 0.07 -0.45 -0.55 8.43 7.59 1pp3B1 GLY 96 HA2 0.05 -0.03 0.24 -0.51 4.01 3.76 1pp3B1 GLY 96 HA3 0.07 0.15 0.46 -0.51 4.01 4.19 1pp3B1 LYS 97 H 0.13 0.41 -0.38 -0.55 8.42 8.02 1pp3B1 LYS 97 HA -0.04 0.12 0.94 -0.75 4.32 4.59 1pp3B1 LYS 97 HB2 -0.03 0.05 -0.03 -0.04 1.87 1.81 1pp3B1 LYS 97 HB3 -0.30 0.12 0.08 -0.04 1.79 1.65 1pp3B1 LYS 97 HG2 0.05 0.01 -0.38 -0.04 1.46 1.10 1pp3B1 LYS 97 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.32 1pp3B1 LYS 97 HD2 -0.07 0.04 -0.10 -0.04 1.69 1.52 1pp3B1 LYS 97 HD3 -0.03 0.04 0.14 -0.04 1.68 1.79 1pp3B1 LYS 97 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 1pp3B1 LYS 97 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1pp3B1 ASP 98 H -0.14 0.84 0.15 -0.55 8.40 8.70 1pp3B1 ASP 98 HA 0.07 0.09 1.01 -0.75 4.63 5.05 1pp3B1 ASP 98 HB2 0.06 0.08 -0.06 -0.04 2.71 2.75 1pp3B1 ASP 98 HB3 0.15 0.05 -0.07 -0.04 2.70 2.80 1pp3B1 TYR 99 H 0.21 0.60 0.33 -0.55 8.29 8.88 1pp3B1 TYR 99 HA 0.07 0.37 1.08 -0.75 4.56 5.32 1pp3B1 TYR 99 HB2 0.08 -0.06 0.17 -0.04 3.06 3.21 1pp3B1 TYR 99 HB3 0.07 -0.00 -0.03 -0.04 2.98 2.98 1pp3B1 TYR 99 HD2 0.08 0.02 -0.16 -0.04 7.15 7.04 1pp3B1 TYR 99 HE2 0.08 0.05 -0.10 -0.04 6.85 6.84 1pp3B1 ILE 100 H 0.07 0.61 0.34 -0.55 8.25 8.72 1pp3B1 ILE 100 HA 0.22 0.37 1.22 -0.75 4.18 5.23 1pp3B1 ILE 100 HB -0.54 0.02 0.05 -0.04 1.89 1.37 1pp3B1 ILE 100 HG12 -0.12 0.05 0.02 -0.04 1.49 1.39 1pp3B1 ILE 100 HG13 -0.13 -0.03 -0.08 -0.04 1.21 0.92 1pp3B1 ILE 100 HG23 -0.48 -0.03 -0.26 -0.04 0.93 0.12 1pp3B1 ILE 100 HD13 -0.47 0.04 -0.11 -0.04 0.88 0.30 1pp3B1 ASP 101 H 0.36 0.60 0.42 -0.55 8.40 9.23 1pp3B1 ASP 101 HA 0.20 0.16 0.54 -0.75 4.63 4.78 1pp3B1 ASP 101 HB2 0.45 0.02 0.08 -0.04 2.71 3.21 1pp3B1 ASP 101 HB3 0.29 0.02 -0.19 -0.04 2.70 2.78 1pp3B1 ILE 102 H 0.25 0.33 0.28 -0.55 8.25 8.56 1pp3B1 ILE 102 HA 0.21 0.41 1.13 -0.75 4.18 5.18 1pp3B1 ILE 102 HB 0.19 0.05 0.06 -0.04 1.89 2.14 1pp3B1 ILE 102 HG12 0.24 0.06 -0.04 -0.04 1.49 1.70 1pp3B1 ILE 102 HG13 0.30 -0.05 -0.26 -0.04 1.21 1.15 1pp3B1 ILE 102 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.93 1pp3B1 ILE 102 HD13 0.19 -0.03 -0.31 -0.04 0.88 0.69 1pp3B1 SER 103 H 0.11 0.59 0.36 -0.55 8.46 8.97 1pp3B1 SER 103 HA 0.21 0.07 1.12 -0.75 4.49 5.14 1pp3B1 SER 103 HB2 -0.05 0.06 -0.09 -0.04 3.95 3.83 1pp3B1 SER 103 HB3 -0.05 0.07 0.06 -0.04 3.93 3.97 1pp3B1 ASN 104 H 0.08 0.73 0.24 -0.55 8.53 9.04 1pp3B1 ASN 104 HA -0.00 0.37 0.81 -0.75 4.76 5.18 1pp3B1 ASN 104 HB2 -0.01 0.22 0.04 -0.04 2.88 3.08 1pp3B1 ASN 104 HB3 -0.45 -0.09 0.10 -0.04 2.79 2.31 1pp3B1 ASN 104 HD21 0.23 -0.04 -0.09 -0.04 7.03 7.09 1pp3B1 ASN 104 HD22 0.18 0.11 -0.15 -0.04 7.74 7.83 1pp3B1 ILE 105 H -0.03 0.06 -0.12 -0.55 8.25 7.61 1pp3B1 ILE 105 HA -0.05 0.13 0.26 -0.75 4.18 3.76 1pp3B1 ILE 105 HB -0.09 0.03 -0.06 -0.04 1.89 1.73 1pp3B1 ILE 105 HG12 0.05 -0.14 -0.47 -0.04 1.49 0.89 1pp3B1 ILE 105 HG13 0.05 -0.03 -0.26 -0.04 1.21 0.93 1pp3B1 ILE 105 HG23 -0.04 0.00 -0.14 -0.04 0.93 0.71 1pp3B1 ILE 105 HD13 -0.10 0.05 -0.21 -0.04 0.88 0.58 1pp3B1 LYS 106 H -0.11 0.18 -0.38 -0.55 8.42 7.55 1pp3B1 LYS 106 HA -0.09 0.12 0.83 -0.75 4.32 4.43 1pp3B1 LYS 106 HB2 -0.17 0.10 0.03 -0.04 1.87 1.79 1pp3B1 LYS 106 HB3 -0.15 -0.01 0.18 -0.04 1.79 1.78 1pp3B1 LYS 106 HG2 -0.15 -0.09 -0.22 -0.04 1.46 0.95 1pp3B1 LYS 106 HG3 -0.21 0.06 -0.06 -0.04 1.46 1.21 1pp3B1 LYS 106 HD2 -0.11 0.03 0.02 -0.04 1.69 1.60 1pp3B1 LYS 106 HD3 -0.08 0.02 0.01 -0.04 1.68 1.58 1pp3B1 LYS 106 HE2 -0.09 -0.03 -0.11 -0.04 2.99 2.73 1pp3B1 LYS 106 HE3 -0.11 0.03 -0.06 -0.04 2.99 2.80 1pp3B1 GLY 107 H -0.20 0.45 -0.48 -0.55 8.43 7.65 1pp3B1 GLY 107 HA2 -0.12 0.13 0.24 -0.51 4.01 3.75 1pp3B1 GLY 107 HA3 0.02 0.03 0.63 -0.51 4.01 4.18 1pp3B1 PHE 108 H 0.31 0.66 0.21 -0.55 8.34 8.97 1pp3B1 PHE 108 HA 0.10 0.07 0.62 -0.75 4.62 4.67 1pp3B1 PHE 108 HB2 0.24 0.08 -0.18 -0.04 3.15 3.25 1pp3B1 PHE 108 HB3 0.38 0.02 0.00 -0.04 3.06 3.42 1pp3B1 PHE 108 HD2 0.16 0.01 -0.27 -0.04 7.28 7.13 1pp3B1 PHE 108 HE2 0.13 0.07 -0.13 -0.04 7.38 7.41 1pp3B1 PHE 108 HZ 0.12 0.04 -0.15 -0.04 7.32 7.29 1pp3B1 ASN 109 H -0.40 -0.05 0.14 -0.55 8.53 7.67 1pp3B1 ASN 109 HA 0.09 0.13 0.94 -0.75 4.76 5.17 1pp3B1 ASN 109 HB2 0.02 -0.00 -0.01 -0.04 2.88 2.84 1pp3B1 ASN 109 HB3 0.03 0.25 -0.19 -0.04 2.79 2.84 1pp3B1 ASN 109 HD21 0.11 0.38 0.00 -0.04 7.03 7.48 1pp3B1 ASN 109 HD22 0.07 -0.06 -0.10 -0.04 7.74 7.61 1pp3B1 VAL 110 H -0.42 0.03 0.23 -0.55 8.24 7.52 1pp3B1 VAL 110 HA 0.01 0.23 0.93 -0.75 4.13 4.55 1pp3B1 VAL 110 HB -0.03 -0.04 0.06 -0.04 2.12 2.07 1pp3B1 VAL 110 HG13 0.13 0.06 -0.01 -0.04 0.97 1.11 1pp3B1 VAL 110 HG23 0.07 -0.00 -0.26 -0.04 0.95 0.71 1pp3B1 PRO 111 HA 0.33 0.24 0.70 -0.51 4.44 5.19 1pp3B1 PRO 111 HB2 0.21 0.08 0.09 -0.04 2.28 2.63 1pp3B1 PRO 111 HB3 0.37 0.06 0.12 -0.04 2.02 2.53 1pp3B1 PRO 111 HG2 0.17 -0.12 0.20 -0.04 2.03 2.24 1pp3B1 PRO 111 HG3 0.22 0.09 0.09 -0.04 2.03 2.38 1pp3B1 PRO 111 HD2 0.22 0.07 0.28 -0.04 3.68 4.22 1pp3B1 PRO 111 HD3 0.32 0.13 0.14 -0.04 3.65 4.20 1pp3B1 MET 112 H 0.21 0.51 0.30 -0.55 8.47 8.95 1pp3B1 MET 112 HA 0.12 0.31 1.01 -0.75 4.52 5.21 1pp3B1 MET 112 HB2 0.23 0.03 -0.20 -0.04 2.15 2.16 1pp3B1 MET 112 HB3 0.15 -0.03 -0.03 -0.04 2.03 2.08 1pp3B1 MET 112 HG2 0.12 -0.05 -0.54 -0.04 2.63 2.11 1pp3B1 MET 112 HG3 -0.01 0.03 -0.15 -0.04 2.56 2.39 1pp3B1 MET 112 HE3 0.26 0.03 -0.12 -0.04 2.10 2.22 1pp3B1 ASN 113 H 0.03 0.63 0.38 -0.55 8.53 9.02 1pp3B1 ASN 113 HA 0.11 0.17 1.02 -0.75 4.76 5.31 1pp3B1 ASN 113 HB2 0.06 0.00 -0.01 -0.04 2.88 2.90 1pp3B1 ASN 113 HB3 0.04 -0.06 0.14 -0.04 2.79 2.87 1pp3B1 ASN 113 HD21 0.04 -0.02 -0.18 -0.04 7.03 6.84 1pp3B1 ASN 113 HD22 0.06 -0.05 -0.29 -0.04 7.74 7.42 1pp3B1 PHE 114 H 0.20 0.79 0.27 -0.55 8.34 9.04 1pp3B1 PHE 114 HA -0.00 0.23 1.01 -0.75 4.62 5.11 1pp3B1 PHE 114 HB2 0.06 -0.03 -0.09 -0.04 3.15 3.04 1pp3B1 PHE 114 HB3 0.06 -0.03 0.14 -0.04 3.06 3.19 1pp3B1 PHE 114 HD2 0.04 0.13 -0.02 -0.04 7.28 7.38 1pp3B1 PHE 114 HE2 -0.05 0.07 -0.18 -0.04 7.38 7.19 1pp3B1 PHE 114 HZ -0.27 -0.01 -0.26 -0.04 7.32 6.74 1pp3B1 SER 115 H 0.17 0.58 0.27 -0.55 8.46 8.94 1pp3B1 SER 115 HA -0.08 0.17 0.99 -0.75 4.49 4.81 1pp3B1 SER 115 HB2 0.01 0.00 -0.01 -0.04 3.95 3.91 1pp3B1 SER 115 HB3 -0.02 0.12 0.08 -0.04 3.93 4.07 1pp3B1 PRO 116 HA -0.30 0.14 0.79 -0.51 4.44 4.57 1pp3B1 PRO 116 HB2 -0.28 0.01 0.08 -0.04 2.28 2.05 1pp3B1 PRO 116 HB3 -0.23 -0.02 0.00 -0.04 2.02 1.73 1pp3B1 PRO 116 HG2 -0.10 0.08 0.02 -0.04 2.03 1.99 1pp3B1 PRO 116 HG3 -0.09 0.05 -0.21 -0.04 2.03 1.75 1pp3B1 PRO 116 HD2 -0.06 -0.02 -0.02 -0.04 3.68 3.55 1pp3B1 PRO 116 HD3 -0.06 0.20 -0.10 -0.04 3.65 3.65 1pp3B1 THR 117 H -0.33 0.60 0.19 -0.55 8.28 8.19 1pp3B1 THR 117 HA -0.11 0.19 0.79 -0.75 4.39 4.50 1pp3B1 THR 117 HB -0.10 -0.02 0.05 -0.04 4.32 4.20 1pp3B1 THR 117 HG23 -0.09 -0.01 -0.26 -0.04 1.22 0.82 1pp3B1 THR 118 H -0.25 0.10 0.08 -0.55 8.28 7.66 1pp3B1 THR 118 HA -0.12 0.18 0.87 -0.75 4.39 4.57 1pp3B1 THR 118 HB -0.14 0.05 0.17 -0.04 4.32 4.37 1pp3B1 THR 118 HG23 -0.15 0.01 0.00 -0.04 1.22 1.04 1pp3B1 ARG 119 H -0.09 0.08 0.16 -0.55 8.46 8.06 1pp3B1 ARG 119 HA -0.07 0.16 0.58 -0.75 4.34 4.25 1pp3B1 ARG 119 HB2 -0.06 0.01 0.04 -0.04 1.90 1.86 1pp3B1 ARG 119 HB3 -0.05 -0.03 0.13 -0.04 1.80 1.81 1pp3B1 ARG 119 HG2 -0.05 0.04 0.01 -0.04 1.67 1.63 1pp3B1 ARG 119 HG3 -0.06 -0.03 0.09 -0.04 1.67 1.63 1pp3B1 ARG 119 HD2 -0.04 0.00 0.03 -0.04 3.22 3.17 1pp3B1 ARG 119 HD3 -0.04 0.00 0.02 -0.04 3.22 3.17 1pp3B1 GLY 120 H -0.05 0.12 0.18 -0.55 8.43 8.13 1pp3B1 GLY 120 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.81 1pp3B1 GLY 120 HA3 -0.06 0.23 0.99 -0.51 4.01 4.65 1pp3B1 CYS 121 H -0.06 0.28 0.11 -0.55 8.50 8.28 1pp3B1 CYS 121 HA -0.04 0.07 0.57 -0.75 4.58 4.43 1pp3B1 CYS 121 HB2 -0.04 -0.01 0.13 -0.04 2.97 3.02 1pp3B1 CYS 121 HB3 -0.05 0.23 0.02 -0.04 2.97 3.13 1pp3B1 ARG 122 H -0.03 0.16 0.19 -0.55 8.46 8.23 1pp3B1 ARG 122 HA -0.03 0.18 0.96 -0.75 4.34 4.69 1pp3B1 ARG 122 HB2 -0.01 0.03 0.18 -0.04 1.90 2.06 1pp3B1 ARG 122 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.78 1pp3B1 ARG 122 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.65 1pp3B1 ARG 122 HG3 -0.02 -0.08 0.14 -0.04 1.67 1.67 1pp3B1 ARG 122 HD2 -0.01 -0.04 -0.16 -0.04 3.22 2.96 1pp3B1 ARG 122 HD3 -0.01 0.21 -0.05 -0.04 3.22 3.33 1pp3B1 GLY 123 H -0.02 0.06 0.19 -0.55 8.43 8.11 1pp3B1 GLY 123 HA2 -0.07 0.22 0.94 -0.51 4.01 4.59 1pp3B1 GLY 123 HA3 -0.02 -0.03 0.43 -0.51 4.01 3.88 1pp3B1 VAL 124 H 0.02 0.67 0.37 -0.55 8.24 8.76 1pp3B1 VAL 124 HA 0.04 0.18 0.94 -0.75 4.13 4.54 1pp3B1 VAL 124 HB 0.11 0.04 0.10 -0.04 2.12 2.32 1pp3B1 VAL 124 HG13 0.04 0.02 -0.03 -0.04 0.97 0.96 1pp3B1 VAL 124 HG23 0.13 -0.04 -0.00 -0.04 0.95 1.00 1pp3B1 ARG 125 H 0.08 0.29 0.21 -0.55 8.46 8.48 1pp3B1 ARG 125 HA 0.12 0.19 0.84 -0.75 4.34 4.74 1pp3B1 ARG 125 HB2 0.07 0.03 -0.15 -0.04 1.90 1.81 1pp3B1 ARG 125 HB3 0.06 -0.02 -0.01 -0.04 1.80 1.79 1pp3B1 ARG 125 HG2 0.09 -0.15 -0.24 -0.04 1.67 1.33 1pp3B1 ARG 125 HG3 0.10 0.13 -0.02 -0.04 1.67 1.83 1pp3B1 ARG 125 HD2 0.05 -0.03 -0.09 -0.04 3.22 3.11 1pp3B1 ARG 125 HD3 0.07 0.09 -0.13 -0.04 3.22 3.20 1pp3B1 CYS 126 H 0.16 0.72 0.19 -0.55 8.50 9.01 1pp3B1 CYS 126 HA 0.12 0.12 0.73 -0.75 4.58 4.80 1pp3B1 CYS 126 HB2 0.17 0.07 -0.08 -0.04 2.97 3.09 1pp3B1 CYS 126 HB3 0.26 -0.01 0.17 -0.04 2.97 3.34 1pp3B1 ALA 127 H 0.11 0.22 0.01 -0.55 8.40 8.19 1pp3B1 ALA 127 HA 0.25 0.11 0.97 -0.75 4.34 4.91 1pp3B1 ALA 127 HB3 0.11 0.03 -0.01 -0.04 1.41 1.51 1pp3B1 ALA 128 H 0.04 0.08 -0.10 -0.55 8.40 7.87 1pp3B1 ALA 128 HA 0.01 0.13 0.56 -0.75 4.34 4.28 1pp3B1 ALA 128 HB3 -0.09 0.05 0.02 -0.04 1.41 1.35 1pp3B1 ASP 129 H -0.01 0.20 0.08 -0.55 8.40 8.11 1pp3B1 ASP 129 HA 0.05 0.11 0.52 -0.75 4.63 4.55 1pp3B1 ASP 129 HB2 0.04 0.08 0.12 -0.04 2.71 2.91 1pp3B1 ASP 129 HB3 0.02 0.05 0.19 -0.04 2.70 2.91 1pp3B1 ILE 130 H -0.34 0.61 -0.09 -0.55 8.25 7.88 1pp3B1 ILE 130 HA -0.17 0.11 0.27 -0.75 4.18 3.63 1pp3B1 ILE 130 HB -1.32 -0.01 -0.04 -0.04 1.89 0.49 1pp3B1 ILE 130 HG12 -0.53 0.03 -0.12 -0.04 1.49 0.82 1pp3B1 ILE 130 HG13 -0.55 0.02 -0.20 -0.04 1.21 0.44 1pp3B1 ILE 130 HG23 -0.12 0.01 -0.19 -0.04 0.93 0.59 1pp3B1 ILE 130 HD13 -0.43 0.01 -0.08 -0.04 0.88 0.34 1pp3B1 VAL 131 H 0.08 0.10 -0.16 -0.55 8.24 7.72 1pp3B1 VAL 131 HA 0.14 0.13 0.34 -0.75 4.13 3.99 1pp3B1 VAL 131 HB 0.17 -0.05 0.04 -0.04 2.12 2.24 1pp3B1 VAL 131 HG13 0.09 0.03 -0.11 -0.04 0.97 0.93 1pp3B1 VAL 131 HG23 0.37 0.02 -0.03 -0.04 0.95 1.27 1pp3B1 GLY 132 H 0.07 0.02 -0.28 -0.55 8.43 7.70 1pp3B1 GLY 132 HA2 0.04 0.09 0.38 -0.51 4.01 4.01 1pp3B1 GLY 132 HA3 0.05 -0.00 0.25 -0.51 4.01 3.79 1pp3B1 GLN 133 H 0.07 0.22 -0.43 -0.55 8.47 7.79 1pp3B1 GLN 133 HA 0.04 0.15 0.73 -0.75 4.36 4.53 1pp3B1 GLN 133 HB2 0.15 0.04 -0.00 -0.04 2.15 2.30 1pp3B1 GLN 133 HB3 0.18 -0.06 0.09 -0.04 2.02 2.19 1pp3B1 GLN 133 HG2 0.04 0.00 -0.06 -0.04 2.40 2.34 1pp3B1 GLN 133 HG3 0.04 -0.02 -0.11 -0.04 2.39 2.26 1pp3B1 GLN 133 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1pp3B1 GLN 133 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1pp3B1 CYS 134 H 0.06 0.19 -0.52 -0.55 8.50 7.68 1pp3B1 CYS 134 HA -0.30 -0.01 0.35 -0.75 4.58 3.86 1pp3B1 CYS 134 HB2 0.07 0.03 0.17 -0.04 2.97 3.20 1pp3B1 CYS 134 HB3 -0.01 0.05 0.05 -0.04 2.97 3.02 1pp3B1 PRO 135 HA -0.18 0.07 0.45 -0.51 4.44 4.28 1pp3B1 PRO 135 HB2 -0.10 -0.12 0.03 -0.04 2.28 2.06 1pp3B1 PRO 135 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.02 1pp3B1 PRO 135 HG2 -0.50 -0.03 0.08 -0.04 2.03 1.54 1pp3B1 PRO 135 HG3 -0.69 0.11 0.10 -0.04 2.03 1.52 1pp3B1 PRO 135 HD2 -0.69 0.06 0.16 -0.04 3.68 3.17 1pp3B1 PRO 135 HD3 -2.15 0.21 0.19 -0.04 3.65 1.87 1pp3B1 ALA 136 H -0.05 0.13 0.18 -0.55 8.40 8.10 1pp3B1 ALA 136 HA -0.04 0.16 0.38 -0.75 4.34 4.09 1pp3B1 ALA 136 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1pp3B1 LYS 137 H 0.01 0.02 -0.13 -0.55 8.42 7.76 1pp3B1 LYS 137 HA -0.05 0.15 0.40 -0.75 4.32 4.06 1pp3B1 LYS 137 HB2 0.10 -0.08 0.00 -0.04 1.87 1.86 1pp3B1 LYS 137 HB3 -0.01 0.04 0.01 -0.04 1.79 1.78 1pp3B1 LYS 137 HG2 0.06 0.07 0.01 -0.04 1.46 1.56 1pp3B1 LYS 137 HG3 0.10 -0.06 0.03 -0.04 1.46 1.48 1pp3B1 LYS 137 HD2 0.34 -0.05 -0.01 -0.04 1.69 1.93 1pp3B1 LYS 137 HD3 0.40 0.03 -0.01 -0.04 1.68 2.06 1pp3B1 LYS 137 HE2 0.16 -0.01 -0.00 -0.04 2.99 3.10 1pp3B1 LYS 137 HE3 0.12 0.04 -0.00 -0.04 2.99 3.10 1pp3B1 LEU 138 H -0.12 0.26 -0.54 -0.55 8.37 7.42 1pp3B1 LEU 138 HA -0.21 0.13 0.67 -0.75 4.35 4.18 1pp3B1 LEU 138 HB2 -0.15 0.09 -0.00 -0.04 1.64 1.54 1pp3B1 LEU 138 HB3 -0.03 0.13 0.04 -0.04 1.64 1.74 1pp3B1 LEU 138 HG -0.34 -0.14 -0.11 -0.04 1.64 1.00 1pp3B1 LEU 138 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1pp3B1 LEU 138 HD23 -0.49 0.02 -0.29 -0.04 0.89 0.09 1pp3B1 LYS 139 H -0.07 0.31 -0.20 -0.55 8.42 7.91 1pp3B1 LYS 139 HA -0.01 0.02 0.45 -0.75 4.32 4.03 1pp3B1 LYS 139 HB2 -0.04 0.06 0.09 -0.04 1.87 1.95 1pp3B1 LYS 139 HB3 -0.02 -0.01 -0.06 -0.04 1.79 1.65 1pp3B1 LYS 139 HG2 -0.02 0.00 -0.06 -0.04 1.46 1.34 1pp3B1 LYS 139 HG3 -0.05 0.14 -0.10 -0.04 1.46 1.40 1pp3B1 LYS 139 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.58 1pp3B1 LYS 139 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1pp3B1 LYS 139 HE2 -0.04 -0.09 -0.13 -0.04 2.99 2.69 1pp3B1 LYS 139 HE3 -0.02 -0.10 -0.03 -0.04 2.99 2.81 1pp3B1 ALA 140 H 0.01 0.50 0.23 -0.55 8.40 8.59 1pp3B1 ALA 140 HA -0.03 0.18 0.75 -0.75 4.34 4.48 1pp3B1 ALA 140 HB3 0.00 0.02 -0.07 -0.04 1.41 1.32 1pp3B1 PRO 141 HA -0.02 0.06 0.40 -0.51 4.44 4.37 1pp3B1 PRO 141 HB2 -0.03 -0.00 0.09 -0.04 2.28 2.30 1pp3B1 PRO 141 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 1pp3B1 PRO 141 HG2 -0.03 0.02 0.09 -0.04 2.03 2.06 1pp3B1 PRO 141 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 1pp3B1 PRO 141 HD2 -0.04 0.07 0.23 -0.04 3.68 3.90 1pp3B1 PRO 141 HD3 -0.04 0.36 0.29 -0.04 3.65 4.22 1pp3B1 GLY 142 H -0.02 0.14 -0.13 -0.55 8.43 7.87 1pp3B1 GLY 142 HA2 -0.03 0.03 0.50 -0.51 4.01 4.00 1pp3B1 GLY 142 HA3 -0.02 0.09 0.35 -0.51 4.01 3.92 1pp3B1 GLY 143 H -0.01 0.35 -0.67 -0.55 8.43 7.55 1pp3B1 GLY 143 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 1pp3B1 GLY 143 HA3 -0.01 0.11 0.83 -0.51 4.01 4.43 1pp3B1 GLY 144 H 0.05 0.04 0.17 -0.55 8.43 8.14 1pp3B1 GLY 144 HA2 0.14 -0.01 0.48 -0.51 4.01 4.11 1pp3B1 GLY 144 HA3 0.08 0.18 0.69 -0.51 4.01 4.45 1pp3B1 CYS 145 H 0.25 0.70 0.30 -0.55 8.50 9.20 1pp3B1 CYS 145 HA 0.11 0.21 0.89 -0.75 4.58 5.04 1pp3B1 CYS 145 HB2 0.22 -0.05 -0.12 -0.04 2.97 2.98 1pp3B1 CYS 145 HB3 0.44 -0.12 0.12 -0.04 2.97 3.37 1pp3B1 ASN 146 H 0.05 0.61 0.15 -0.55 8.53 8.80 1pp3B1 ASN 146 HA 0.05 -0.04 0.43 -0.75 4.76 4.45 1pp3B1 ASN 146 HB2 -0.06 0.18 0.05 -0.04 2.88 3.00 1pp3B1 ASN 146 HB3 -0.06 -0.04 -0.01 -0.04 2.79 2.64 1pp3B1 ASN 146 HD21 -0.04 -0.04 -0.04 -0.04 7.03 6.88 1pp3B1 ASN 146 HD22 -0.06 0.17 -0.19 -0.04 7.74 7.61 1pp3B1 ASP 147 H -0.02 0.09 0.07 -0.55 8.40 8.00 1pp3B1 ASP 147 HA 0.06 0.18 0.64 -0.75 4.63 4.75 1pp3B1 ASP 147 HB2 -0.05 -0.02 0.18 -0.04 2.71 2.77 1pp3B1 ASP 147 HB3 -0.15 0.01 -0.01 -0.04 2.70 2.51 1pp3B1 ALA 148 H 0.07 0.19 0.15 -0.55 8.40 8.26 1pp3B1 ALA 148 HA -0.25 0.14 0.34 -0.75 4.34 3.82 1pp3B1 ALA 148 HB3 -0.25 0.00 0.11 -0.04 1.41 1.23 1pp3B1 CYS 149 H 0.08 0.20 -0.13 -0.55 8.50 8.10 1pp3B1 CYS 149 HA 0.20 -0.10 0.32 -0.75 4.58 4.25 1pp3B1 CYS 149 HB2 0.13 0.13 -0.24 -0.04 2.97 2.95 1pp3B1 CYS 149 HB3 0.05 0.05 0.04 -0.04 2.97 3.07 1pp3B1 THR 150 H -0.02 0.07 -0.24 -0.55 8.28 7.54 1pp3B1 THR 150 HA -0.03 0.07 0.32 -0.75 4.39 4.00 1pp3B1 THR 150 HB -0.06 0.04 0.06 -0.04 4.32 4.31 1pp3B1 THR 150 HG23 -0.06 0.03 -0.13 -0.04 1.22 1.02 1pp3B1 VAL 151 H -0.17 0.23 -0.36 -0.55 8.24 7.39 1pp3B1 VAL 151 HA -0.25 0.13 0.46 -0.75 4.13 3.72 1pp3B1 VAL 151 HB -0.77 -0.10 0.09 -0.04 2.12 1.30 1pp3B1 VAL 151 HG13 -0.98 0.01 -0.14 -0.04 0.97 -0.17 1pp3B1 VAL 151 HG23 -0.28 0.05 -0.08 -0.04 0.95 0.59 1pp3B1 PHE 152 H -0.11 0.44 0.10 -0.55 8.34 8.23 1pp3B1 PHE 152 HA 0.02 0.22 0.75 -0.75 4.62 4.86 1pp3B1 PHE 152 HB2 0.23 -0.11 0.07 -0.04 3.15 3.29 1pp3B1 PHE 152 HB3 0.18 -0.04 0.04 -0.04 3.06 3.19 1pp3B1 PHE 152 HD2 -0.29 0.03 0.03 -0.04 7.28 7.02 1pp3B1 PHE 152 HE2 -0.50 -0.03 -0.04 -0.04 7.38 6.77 1pp3B1 PHE 152 HZ -0.11 -0.04 -0.05 -0.04 7.32 7.07 1pp3B1 GLN 153 H 0.13 0.46 0.03 -0.55 8.47 8.54 1pp3B1 GLN 153 HA 0.10 0.05 0.34 -0.75 4.36 4.10 1pp3B1 GLN 153 HB2 0.07 0.15 -0.13 -0.04 2.15 2.19 1pp3B1 GLN 153 HB3 0.05 -0.09 0.18 -0.04 2.02 2.12 1pp3B1 GLN 153 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 1pp3B1 GLN 153 HG3 0.01 0.15 -0.31 -0.04 2.39 2.21 1pp3B1 GLN 153 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 1pp3B1 GLN 153 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 1pp3B1 THR 154 H 0.27 -0.01 -0.11 -0.55 8.28 7.88 1pp3B1 THR 154 HA 0.07 0.34 0.95 -0.75 4.39 4.99 1pp3B1 THR 154 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 1pp3B1 THR 154 HG23 0.15 0.09 -0.16 -0.04 1.22 1.25 1pp3B1 SER 155 H 0.01 0.28 0.13 -0.55 8.46 8.33 1pp3B1 SER 155 HA 0.02 0.07 0.31 -0.75 4.49 4.13 1pp3B1 SER 155 HB2 -0.01 -0.06 -0.01 -0.04 3.95 3.84 1pp3B1 SER 155 HB3 0.00 0.13 0.07 -0.04 3.93 4.08 1pp3B1 GLU 156 H -0.13 0.08 -0.30 -0.55 8.60 7.70 1pp3B1 GLU 156 HA -0.16 0.16 0.41 -0.75 4.29 3.95 1pp3B1 GLU 156 HB2 -0.29 0.02 0.08 -0.04 2.09 1.86 1pp3B1 GLU 156 HB3 -0.80 -0.04 -0.00 -0.04 1.99 1.11 1pp3B1 GLU 156 HG2 -0.46 0.01 -0.05 -0.04 2.34 1.79 1pp3B1 GLU 156 HG3 -0.25 0.06 0.05 -0.04 2.34 2.16 1pp3B1 TYR 157 H -0.05 0.19 -0.23 -0.55 8.29 7.65 1pp3B1 TYR 157 HA 0.07 0.22 0.90 -0.75 4.56 5.00 1pp3B1 TYR 157 HB2 0.13 0.05 -0.14 -0.04 3.06 3.06 1pp3B1 TYR 157 HB3 0.14 -0.14 -0.08 -0.04 2.98 2.87 1pp3B1 TYR 157 HD2 0.16 -0.00 -0.04 -0.04 7.15 7.22 1pp3B1 TYR 157 HE2 -0.17 -0.02 -0.00 -0.04 6.85 6.62 1pp3B1 CYS 158 H 0.12 0.53 0.06 -0.55 8.50 8.66 1pp3B1 CYS 158 HA 0.11 0.11 0.63 -0.75 4.58 4.67 1pp3B1 CYS 158 HB2 0.07 -0.03 -0.18 -0.04 2.97 2.79 1pp3B1 CYS 158 HB3 0.06 0.06 -0.02 -0.04 2.97 3.04 1pp3B1 CYS 159 H 0.07 0.20 -0.39 -0.55 8.50 7.83 1pp3B1 CYS 159 HA 0.05 0.02 0.30 -0.75 4.58 4.20 1pp3B1 CYS 159 HB2 0.09 0.13 -0.30 -0.04 2.97 2.84 1pp3B1 CYS 159 HB3 0.08 0.04 0.14 -0.04 2.97 3.19 1pp3B1 THR 160 H 0.02 0.07 0.02 -0.55 8.28 7.85 1pp3B1 THR 160 HA 0.02 0.32 0.88 -0.75 4.39 4.85 1pp3B1 THR 160 HB 0.02 0.02 0.10 -0.04 4.32 4.42 1pp3B1 THR 160 HG23 0.03 0.01 -0.26 -0.04 1.22 0.96 1pp3B1 THR 161 H 0.02 0.09 -0.08 -0.55 8.28 7.75 1pp3B1 THR 161 HA 0.01 0.30 0.86 -0.75 4.39 4.80 1pp3B1 THR 161 HB 0.00 -0.04 0.13 -0.04 4.32 4.36 1pp3B1 THR 161 HG23 -0.00 0.00 -0.18 -0.04 1.22 1.00 1pp3B1 GLY 162 H 0.01 0.17 0.08 -0.55 8.43 8.14 1pp3B1 GLY 162 HA2 0.01 0.17 0.44 -0.51 4.01 4.12 1pp3B1 GLY 162 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 1pp3B1 LYS 163 H 0.01 -0.02 -0.80 -0.55 8.42 7.06 1pp3B1 LYS 163 HA 0.01 0.23 0.79 -0.75 4.32 4.60 1pp3B1 LYS 163 HB2 -0.01 -0.08 0.06 -0.04 1.87 1.80 1pp3B1 LYS 163 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1pp3B1 LYS 163 HG2 0.00 0.12 -0.06 -0.04 1.46 1.48 1pp3B1 LYS 163 HG3 -0.00 -0.10 -0.42 -0.04 1.46 0.90 1pp3B1 LYS 163 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 1pp3B1 LYS 163 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1pp3B1 LYS 163 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 1pp3B1 LYS 163 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1pp3B1 CYS 164 H 0.04 0.32 -0.06 -0.55 8.50 8.25 1pp3B1 CYS 164 HA -0.01 0.15 0.92 -0.75 4.58 4.90 1pp3B1 CYS 164 HB2 0.04 0.04 0.09 -0.04 2.97 3.10 1pp3B1 CYS 164 HB3 0.05 -0.02 -0.10 -0.04 2.97 2.85 1pp3B1 GLY 165 H -0.06 0.22 0.11 -0.55 8.43 8.16 1pp3B1 GLY 165 HA2 0.09 0.18 0.71 -0.51 4.01 4.48 1pp3B1 GLY 165 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 1pp3B1 PRO 166 HA -0.68 -0.04 0.48 -0.51 4.44 3.70 1pp3B1 PRO 166 HB2 -0.06 0.05 -0.01 -0.04 2.28 2.22 1pp3B1 PRO 166 HB3 -0.07 0.03 0.08 -0.04 2.02 2.01 1pp3B1 PRO 166 HG2 -0.05 0.03 0.07 -0.04 2.03 2.03 1pp3B1 PRO 166 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1pp3B1 PRO 166 HD2 -0.03 0.11 0.20 -0.04 3.68 3.91 1pp3B1 PRO 166 HD3 0.05 0.16 0.15 -0.04 3.65 3.97 1pp3B1 THR 167 H -0.07 0.01 0.25 -0.55 8.28 7.92 1pp3B1 THR 167 HA -0.01 0.33 0.91 -0.75 4.39 4.87 1pp3B1 THR 167 HB 0.24 -0.07 0.20 -0.04 4.32 4.66 1pp3B1 THR 167 HG23 0.05 0.08 -0.08 -0.04 1.22 1.23 1pp3B1 GLU 168 H -0.03 0.22 0.17 -0.55 8.60 8.42 1pp3B1 GLU 168 HA -0.04 0.15 0.42 -0.75 4.29 4.07 1pp3B1 GLU 168 HB2 -0.21 0.08 0.07 -0.04 2.09 1.99 1pp3B1 GLU 168 HB3 -0.14 0.06 0.14 -0.04 1.99 2.00 1pp3B1 GLU 168 HG2 -0.34 -0.10 0.15 -0.04 2.34 2.00 1pp3B1 GLU 168 HG3 -1.08 0.03 -0.08 -0.04 2.34 1.17 1pp3B1 TYR 169 H 0.03 0.04 -0.11 -0.55 8.29 7.70 1pp3B1 TYR 169 HA 0.10 0.20 0.54 -0.75 4.56 4.64 1pp3B1 TYR 169 HB2 0.07 -0.07 0.11 -0.04 3.06 3.12 1pp3B1 TYR 169 HB3 0.17 0.09 0.05 -0.04 2.98 3.24 1pp3B1 TYR 169 HD2 -0.21 0.01 0.02 -0.04 7.15 6.93 1pp3B1 TYR 169 HE2 -0.17 0.00 -0.02 -0.04 6.85 6.62 1pp3B1 SER 170 H 0.24 -0.02 -0.16 -0.55 8.46 7.98 1pp3B1 SER 170 HA 0.42 0.20 0.52 -0.75 4.49 4.87 1pp3B1 SER 170 HB2 0.24 0.06 -0.05 -0.04 3.95 4.15 1pp3B1 SER 170 HB3 0.15 0.02 0.14 -0.04 3.93 4.20 1pp3B1 ARG 171 H 0.13 0.54 -0.12 -0.55 8.46 8.45 1pp3B1 ARG 171 HA 0.10 0.03 0.36 -0.75 4.34 4.08 1pp3B1 ARG 171 HB2 0.06 0.10 0.07 -0.04 1.90 2.09 1pp3B1 ARG 171 HB3 0.05 0.01 0.02 -0.04 1.80 1.84 1pp3B1 ARG 171 HG2 0.04 -0.04 -0.01 -0.04 1.67 1.63 1pp3B1 ARG 171 HG3 0.03 0.23 0.02 -0.04 1.67 1.91 1pp3B1 ARG 171 HD2 0.00 -0.03 -0.10 -0.04 3.22 3.05 1pp3B1 ARG 171 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 1pp3B1 PHE 172 H 0.26 0.19 -0.59 -0.55 8.34 7.64 1pp3B1 PHE 172 HA -0.05 0.05 0.42 -0.75 4.62 4.28 1pp3B1 PHE 172 HB2 -0.06 0.00 0.14 -0.04 3.15 3.20 1pp3B1 PHE 172 HB3 -0.06 0.25 0.22 -0.04 3.06 3.43 1pp3B1 PHE 172 HD2 -0.64 -0.00 0.00 -0.04 7.28 6.60 1pp3B1 PHE 172 HE2 -0.49 0.02 -0.10 -0.04 7.38 6.76 1pp3B1 PHE 172 HZ -0.24 0.13 -0.28 -0.04 7.32 6.90 1pp3B1 PHE 173 H 0.24 0.32 -0.09 -0.55 8.34 8.26 1pp3B1 PHE 173 HA -0.45 0.02 0.42 -0.75 4.62 3.86 1pp3B1 PHE 173 HB2 0.08 0.09 0.21 -0.04 3.15 3.49 1pp3B1 PHE 173 HB3 0.01 0.01 -0.02 -0.04 3.06 3.02 1pp3B1 PHE 173 HD2 0.11 0.02 0.06 -0.04 7.28 7.43 1pp3B1 PHE 173 HE2 0.20 -0.08 -0.03 -0.04 7.38 7.43 1pp3B1 PHE 173 HZ 0.18 0.21 -0.21 -0.04 7.32 7.46 1pp3B1 LYS 174 H 0.15 0.44 -0.14 -0.55 8.42 8.32 1pp3B1 LYS 174 HA 0.06 0.24 0.23 -0.75 4.32 4.10 1pp3B1 LYS 174 HB2 0.13 -0.04 0.07 -0.04 1.87 1.98 1pp3B1 LYS 174 HB3 0.07 0.01 0.03 -0.04 1.79 1.86 1pp3B1 LYS 174 HG2 0.07 -0.09 0.00 -0.04 1.46 1.40 1pp3B1 LYS 174 HG3 0.03 0.02 -0.04 -0.04 1.46 1.43 1pp3B1 LYS 174 HD2 0.03 0.17 0.11 -0.04 1.69 1.97 1pp3B1 LYS 174 HD3 0.07 -0.18 0.07 -0.04 1.68 1.60 1pp3B1 LYS 174 HE2 0.00 -0.14 0.06 -0.04 2.99 2.87 1pp3B1 LYS 174 HE3 -0.02 0.07 0.13 -0.04 2.99 3.13 1pp3B1 ARG 175 H -0.03 0.55 -0.26 -0.55 8.46 8.16 1pp3B1 ARG 175 HA -0.02 0.01 0.40 -0.75 4.34 3.97 1pp3B1 ARG 175 HB2 -0.05 0.18 0.20 -0.04 1.90 2.18 1pp3B1 ARG 175 HB3 -0.05 -0.04 -0.06 -0.04 1.80 1.60 1pp3B1 ARG 175 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.57 1pp3B1 ARG 175 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.62 1pp3B1 ARG 175 HD2 0.02 0.36 0.10 -0.04 3.22 3.66 1pp3B1 ARG 175 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.09 1pp3B1 LEU 176 H -0.22 0.35 -0.25 -0.55 8.37 7.70 1pp3B1 LEU 176 HA -0.11 0.05 0.52 -0.75 4.35 4.06 1pp3B1 LEU 176 HB2 -0.39 0.11 0.07 -0.04 1.64 1.38 1pp3B1 LEU 176 HB3 -0.23 -0.17 -0.06 -0.04 1.64 1.14 1pp3B1 LEU 176 HG -0.34 0.07 -0.01 -0.04 1.64 1.32 1pp3B1 LEU 176 HD13 -0.64 -0.02 -0.15 -0.04 0.93 0.07 1pp3B1 LEU 176 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.65 1pp3B1 CYS 177 H -0.06 0.56 -0.25 -0.55 8.50 8.20 1pp3B1 CYS 177 HA 0.01 0.13 0.87 -0.75 4.58 4.82 1pp3B1 CYS 177 HB2 0.05 0.11 0.10 -0.04 2.97 3.19 1pp3B1 CYS 177 HB3 0.08 -0.06 0.09 -0.04 2.97 3.03 1pp3B1 PRO 178 HA 0.00 0.11 0.57 -0.51 4.44 4.60 1pp3B1 PRO 178 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.26 1pp3B1 PRO 178 HB3 -0.00 0.08 0.13 -0.04 2.02 2.19 1pp3B1 PRO 178 HG2 0.00 -0.03 0.07 -0.04 2.03 2.03 1pp3B1 PRO 178 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1pp3B1 PRO 178 HD2 0.00 0.06 0.12 -0.04 3.68 3.82 1pp3B1 PRO 178 HD3 -0.01 0.30 -0.18 -0.04 3.65 3.71 1pp3B1 ASP 179 H 0.02 0.09 -0.25 -0.55 8.40 7.72 1pp3B1 ASP 179 HA -0.02 0.21 0.76 -0.75 4.63 4.82 1pp3B1 ASP 179 HB2 0.04 0.06 0.16 -0.04 2.71 2.93 1pp3B1 ASP 179 HB3 0.03 0.00 0.28 -0.04 2.70 2.97 1pp3B1 ALA 180 H 0.02 0.43 -0.43 -0.55 8.40 7.86 1pp3B1 ALA 180 HA 0.11 0.24 0.94 -0.75 4.34 4.87 1pp3B1 ALA 180 HB3 0.14 -0.02 -0.18 -0.04 1.41 1.30 1pp3B1 PHE 181 H 0.39 0.42 0.34 -0.55 8.34 8.94 1pp3B1 PHE 181 HA -0.00 0.11 0.47 -0.75 4.62 4.44 1pp3B1 PHE 181 HB2 -0.02 -0.15 0.20 -0.04 3.15 3.15 1pp3B1 PHE 181 HB3 -0.05 0.03 -0.04 -0.04 3.06 2.96 1pp3B1 PHE 181 HD2 -0.04 0.14 0.02 -0.04 7.28 7.35 1pp3B1 PHE 181 HE2 -0.02 0.09 -0.08 -0.04 7.38 7.34 1pp3B1 PHE 181 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 1pp3B1 SER 182 H 0.11 0.11 0.23 -0.55 8.46 8.36 1pp3B1 SER 182 HA 0.11 0.17 0.72 -0.75 4.49 4.73 1pp3B1 SER 182 HB2 0.27 0.04 0.14 -0.04 3.95 4.37 1pp3B1 SER 182 HB3 0.18 0.14 0.03 -0.04 3.93 4.24 1pp3B1 TYR 183 H 0.10 0.17 0.15 -0.55 8.29 8.16 1pp3B1 TYR 183 HA 0.06 0.19 0.51 -0.75 4.56 4.56 1pp3B1 TYR 183 HB2 0.09 0.04 0.14 -0.04 3.06 3.30 1pp3B1 TYR 183 HB3 0.12 0.04 -0.12 -0.04 2.98 2.98 1pp3B1 TYR 183 HD2 0.08 -0.02 -0.17 -0.04 7.15 7.00 1pp3B1 TYR 183 HE2 0.05 0.12 -0.17 -0.04 6.85 6.81 1pp3B1 VAL 184 H 0.18 0.21 0.09 -0.55 8.24 8.17 1pp3B1 VAL 184 HA -0.04 0.06 0.33 -0.75 4.13 3.73 1pp3B1 VAL 184 HB 0.11 -0.05 0.06 -0.04 2.12 2.19 1pp3B1 VAL 184 HG13 -0.00 0.04 -0.11 -0.04 0.97 0.85 1pp3B1 VAL 184 HG23 0.06 0.04 0.03 -0.04 0.95 1.04 1pp3B1 LEU 185 H -0.15 0.03 -0.23 -0.55 8.37 7.47 1pp3B1 LEU 185 HA -0.10 0.28 0.83 -0.75 4.35 4.61 1pp3B1 LEU 185 HB2 0.19 -0.01 0.02 -0.04 1.64 1.80 1pp3B1 LEU 185 HB3 0.03 0.02 0.17 -0.04 1.64 1.82 1pp3B1 LEU 185 HG 0.07 -0.09 -0.10 -0.04 1.64 1.48 1pp3B1 LEU 185 HD13 0.09 0.05 0.02 -0.04 0.93 1.05 1pp3B1 LEU 185 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 1pp3B1 ASP 186 H -0.64 0.39 -0.43 -0.55 8.40 7.18 1pp3B1 ASP 186 HA -0.45 -0.01 0.38 -0.75 4.63 3.79 1pp3B1 ASP 186 HB2 -0.50 -0.24 0.17 -0.04 2.71 2.10 1pp3B1 ASP 186 HB3 -0.11 0.08 0.03 -0.04 2.70 2.66 1pp3B1 LYS 187 H -0.05 0.03 0.15 -0.55 8.42 7.99 1pp3B1 LYS 187 HA -0.04 0.10 0.46 -0.75 4.32 4.09 1pp3B1 LYS 187 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.93 1pp3B1 LYS 187 HB3 -0.06 -0.03 0.15 -0.04 1.79 1.80 1pp3B1 LYS 187 HG2 -0.06 0.16 -0.19 -0.04 1.46 1.32 1pp3B1 LYS 187 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.44 1pp3B1 LYS 187 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1pp3B1 LYS 187 HD3 -0.02 0.01 0.00 -0.04 1.68 1.64 1pp3B1 LYS 187 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1pp3B1 LYS 187 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1pp3B1 PRO 188 HA -0.43 -0.05 0.41 -0.51 4.44 3.86 1pp3B1 PRO 188 HB2 0.08 -0.02 0.03 -0.04 2.28 2.33 1pp3B1 PRO 188 HB3 0.18 0.04 0.12 -0.04 2.02 2.32 1pp3B1 PRO 188 HG2 -0.00 0.02 0.13 -0.04 2.03 2.14 1pp3B1 PRO 188 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1pp3B1 PRO 188 HD2 -0.02 0.02 0.25 -0.04 3.68 3.89 1pp3B1 PRO 188 HD3 0.03 0.22 0.22 -0.04 3.65 4.08 1pp3B1 THR 189 H -0.73 0.08 0.12 -0.55 8.28 7.20 1pp3B1 THR 189 HA -0.10 0.21 0.81 -0.75 4.39 4.56 1pp3B1 THR 189 HB -0.09 0.03 0.16 -0.04 4.32 4.38 1pp3B1 THR 189 HG23 -0.20 0.08 -0.09 -0.04 1.22 0.97 1pp3B1 THR 190 H 0.11 -0.02 -0.13 -0.55 8.28 7.69 1pp3B1 THR 190 HA 0.21 0.16 0.57 -0.75 4.39 4.57 1pp3B1 THR 190 HB 0.19 -0.02 -0.02 -0.04 4.32 4.43 1pp3B1 THR 190 HG23 0.25 0.03 -0.18 -0.04 1.22 1.27 1pp3B1 VAL 191 H 0.11 0.72 0.43 -0.55 8.24 8.95 1pp3B1 VAL 191 HA 0.05 0.14 0.94 -0.75 4.13 4.51 1pp3B1 VAL 191 HB -0.01 -0.06 0.14 -0.04 2.12 2.15 1pp3B1 VAL 191 HG13 -0.02 0.06 -0.08 -0.04 0.97 0.89 1pp3B1 VAL 191 HG23 0.02 0.04 -0.06 -0.04 0.95 0.90 1pp3B1 THR 192 H 0.02 0.16 0.20 -0.55 8.28 8.10 1pp3B1 THR 192 HA -0.28 0.25 0.93 -0.75 4.39 4.53 1pp3B1 THR 192 HB -0.02 -0.03 0.18 -0.04 4.32 4.41 1pp3B1 THR 192 HG23 -0.23 0.00 -0.08 -0.04 1.22 0.87 1pp3B1 CYS 193 H -0.22 0.73 0.34 -0.55 8.50 8.81 1pp3B1 CYS 193 HA -0.07 0.27 0.89 -0.75 4.58 4.92 1pp3B1 CYS 193 HB2 0.05 -0.10 -0.07 -0.04 2.97 2.80 1pp3B1 CYS 193 HB3 -0.03 0.06 -0.02 -0.04 2.97 2.93 1pp3B1 PRO 194 HA -0.05 0.05 0.51 -0.51 4.44 4.45 1pp3B1 PRO 194 HB2 -0.07 0.03 0.03 -0.04 2.28 2.23 1pp3B1 PRO 194 HB3 -0.04 0.02 0.13 -0.04 2.02 2.08 1pp3B1 PRO 194 HG2 -0.06 0.18 0.24 -0.04 2.03 2.34 1pp3B1 PRO 194 HG3 -0.05 0.04 0.14 -0.04 2.03 2.12 1pp3B1 PRO 194 HD2 -0.09 0.09 0.10 -0.04 3.68 3.74 1pp3B1 PRO 194 HD3 -0.06 0.26 0.06 -0.04 3.65 3.87 1pp3B1 GLY 195 H -0.02 0.31 0.30 -0.55 8.43 8.48 1pp3B1 GLY 195 HA2 0.02 -0.16 0.26 -0.51 4.01 3.61 1pp3B1 GLY 195 HA3 0.01 0.08 0.15 -0.51 4.01 3.74 1pp3B1 SER 196 H 0.05 -0.05 0.13 -0.55 8.46 8.05 1pp3B1 SER 196 HA 0.05 0.02 0.34 -0.75 4.49 4.14 1pp3B1 SER 196 HB2 -0.01 0.20 -0.02 -0.04 3.95 4.08 1pp3B1 SER 196 HB3 -0.00 0.02 0.19 -0.04 3.93 4.10 1pp3B1 SER 197 H -0.02 0.04 -0.14 -0.55 8.46 7.80 1pp3B1 SER 197 HA -0.21 0.09 0.50 -0.75 4.49 4.12 1pp3B1 SER 197 HB2 -0.33 -0.08 -0.06 -0.04 3.95 3.44 1pp3B1 SER 197 HB3 -0.61 -0.03 0.05 -0.04 3.93 3.30 1pp3B1 ASN 198 H -0.45 0.07 0.21 -0.55 8.53 7.81 1pp3B1 ASN 198 HA -0.39 0.26 0.90 -0.75 4.76 4.78 1pp3B1 ASN 198 HB2 -0.25 -0.10 0.05 -0.04 2.88 2.55 1pp3B1 ASN 198 HB3 -0.22 0.11 0.10 -0.04 2.79 2.74 1pp3B1 ASN 198 HD21 -0.08 0.03 -0.01 -0.04 7.03 6.92 1pp3B1 ASN 198 HD22 -0.12 -0.01 -0.02 -0.04 7.74 7.56 1pp3B1 TYR 199 H -0.47 0.68 0.36 -0.55 8.29 8.31 1pp3B1 TYR 199 HA -0.26 0.10 1.08 -0.75 4.56 4.72 1pp3B1 TYR 199 HB2 -1.09 -0.03 -0.13 -0.04 3.06 1.77 1pp3B1 TYR 199 HB3 -0.14 0.05 -0.06 -0.04 2.98 2.79 1pp3B1 TYR 199 HD2 -0.92 0.04 -0.38 -0.04 7.15 5.84 1pp3B1 TYR 199 HE2 -0.19 0.04 -0.24 -0.04 6.85 6.41 1pp3B1 ARG 200 H 0.10 0.71 0.30 -0.55 8.46 9.01 1pp3B1 ARG 200 HA -0.00 0.24 0.95 -0.75 4.34 4.77 1pp3B1 ARG 200 HB2 -0.03 -0.02 -0.13 -0.04 1.90 1.68 1pp3B1 ARG 200 HB3 -0.00 0.00 0.01 -0.04 1.80 1.77 1pp3B1 ARG 200 HG2 -0.02 -0.03 -0.38 -0.04 1.67 1.20 1pp3B1 ARG 200 HG3 -0.02 0.04 -0.08 -0.04 1.67 1.57 1pp3B1 ARG 200 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.03 1pp3B1 ARG 200 HD3 -0.02 -0.02 -0.14 -0.04 3.22 3.00 1pp3B1 VAL 201 H -0.03 0.67 0.37 -0.55 8.24 8.70 1pp3B1 VAL 201 HA -0.00 0.28 1.11 -0.75 4.13 4.76 1pp3B1 VAL 201 HB -0.21 -0.05 0.14 -0.04 2.12 1.96 1pp3B1 VAL 201 HG13 -0.44 -0.00 -0.17 -0.04 0.97 0.31 1pp3B1 VAL 201 HG23 -0.31 -0.01 -0.11 -0.04 0.95 0.49 1pp3B1 THR 202 H -0.09 0.70 0.34 -0.55 8.28 8.67 1pp3B1 THR 202 HA -0.18 0.27 1.13 -0.75 4.39 4.85 1pp3B1 THR 202 HB -0.01 -0.08 0.11 -0.04 4.32 4.29 1pp3B1 THR 202 HG23 -0.00 0.01 -0.24 -0.04 1.22 0.95 1pp3B1 PHE 203 H -0.11 0.63 0.35 -0.55 8.34 8.65 1pp3B1 PHE 203 HA 0.04 0.27 0.84 -0.75 4.62 5.01 1pp3B1 PHE 203 HB2 -0.02 -0.14 0.22 -0.04 3.15 3.17 1pp3B1 PHE 203 HB3 0.01 0.00 0.05 -0.04 3.06 3.08 1pp3B1 PHE 203 HD2 0.03 0.06 -0.12 -0.04 7.28 7.20 1pp3B1 PHE 203 HE2 0.07 0.00 -0.19 -0.04 7.38 7.23 1pp3B1 PHE 203 HZ 0.05 0.06 -0.35 -0.04 7.32 7.04 1pp3B1 CYS 204 H 0.19 0.67 0.16 -0.55 8.50 8.97 1pp3B1 CYS 204 HA 0.11 0.03 0.25 -0.75 4.58 4.21 1pp3B1 CYS 204 HB2 0.00 -0.01 -0.29 -0.04 2.97 2.63 1pp3B1 CYS 204 HB3 0.03 0.05 0.02 -0.04 2.97 3.02 1pp3B1 PRO 205 HA 0.03 -0.04 0.20 -0.51 4.44 4.12 1pp3B1 PRO 205 HB2 0.05 0.10 -0.16 -0.04 2.28 2.23 1pp3B1 PRO 205 HB3 0.05 -0.04 -0.07 -0.04 2.02 1.92 1pp3B1 PRO 205 HG2 0.08 0.18 -0.17 -0.04 2.03 2.09 1pp3B1 PRO 205 HG3 0.09 -0.02 -0.35 -0.04 2.03 1.72 1pp3B1 PRO 205 HD2 0.12 -0.03 -0.15 -0.04 3.68 3.58 1pp3B1 PRO 205 HD3 0.09 0.22 -0.23 -0.04 3.65 3.70 1pp3B1 THR 206 H 0.02 0.02 0.08 -0.55 8.28 7.85 1pp3B1 THR 206 HA 0.03 -0.01 0.34 -0.75 4.39 3.99 1pp3B1 THR 206 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 1pp3B1 THR 206 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1pp3B1 ALA 207 H 0.03 0.02 0.08 -0.55 8.40 7.99 1pp3B1 ALA 207 HA 0.04 0.00 0.20 -0.75 4.34 3.82 1pp3B1 ALA 207 HB3 0.03 0.05 -0.06 -0.04 1.41 1.39