============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 4 1.000 37.334 34.463 23.925 -99.200 -91.000 TYR 19 0.840 13.318 33.383 10.782 -99.200 -91.000 PHE 23 1.000 10.655 27.642 -0.267 -99.200 -91.000 TYR 25 0.840 10.898 29.171 4.369 -99.200 -91.000 TYR 32 0.840 27.359 35.906 18.301 -99.200 -91.000 TRP 38 1.040 40.115 36.464 19.788 -99.200 -91.000 TRP6 38 1.020 38.716 35.619 18.086 -99.200 -91.000 HIS 39 0.900 41.830 45.762 23.169 -99.200 -91.000 PHE 44 1.000 47.548 39.377 17.354 -99.200 -91.000 TYR 66 0.840 27.395 23.236 5.614 -99.200 -91.000 TRP 77 1.040 26.968 33.528 2.981 -99.200 -91.000 TRP6 77 1.020 24.794 32.701 2.611 -99.200 -91.000 TYR 83 0.840 24.849 39.640 10.291 -99.200 -91.000 TRP 94 1.040 39.547 24.087 11.389 -99.200 -91.000 TRP6 94 1.020 38.348 25.656 12.687 -99.200 -91.000 PHE 98 1.000 38.796 39.973 8.241 -99.200 -91.000 TRP 101 1.040 41.833 43.987 11.243 -99.200 -91.000 TRP6 101 1.020 42.001 46.118 12.257 -99.200 -91.000 TYR 127 0.840 8.331 22.549 6.434 -99.200 -91.000 TYR 142 0.840 47.561 38.549 8.535 -99.200 -91.000 PHE 156 1.000 30.113 31.320 15.907 -99.200 -91.000 PHE 161 1.000 15.326 27.691 11.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bscA1 ALA 1 HA 0.01 -0.05 0.18 -0.75 4.34 3.72 2bscA1 ALA 1 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.31 2bscA1 VAL 2 H -0.11 0.21 0.12 -0.55 8.24 7.91 2bscA1 VAL 2 HA -0.28 0.39 0.87 -0.75 4.13 4.36 2bscA1 VAL 2 HB -1.81 0.02 -0.13 -0.04 2.12 0.16 2bscA1 VAL 2 HG13 -0.15 -0.01 -0.09 -0.04 0.97 0.68 2bscA1 VAL 2 HG23 -0.28 -0.02 -0.13 -0.04 0.95 0.48 2bscA1 SER 3 H 0.09 0.53 0.33 -0.55 8.46 8.86 2bscA1 SER 3 HA 0.12 0.17 0.80 -0.75 4.49 4.82 2bscA1 SER 3 HB2 0.08 -0.06 0.02 -0.04 3.95 3.94 2bscA1 SER 3 HB3 0.05 0.08 -0.04 -0.04 3.93 3.99 2bscA1 PHE 4 H 0.28 0.16 0.21 -0.55 8.34 8.44 2bscA1 PHE 4 HA -0.03 0.15 0.83 -0.75 4.62 4.82 2bscA1 PHE 4 HB2 0.20 0.06 0.20 -0.04 3.15 3.56 2bscA1 PHE 4 HB3 0.04 -0.05 0.26 -0.04 3.06 3.26 2bscA1 PHE 4 HD2 -0.52 0.01 0.01 -0.04 7.28 6.74 2bscA1 PHE 4 HE2 -0.37 -0.02 -0.15 -0.04 7.38 6.80 2bscA1 PHE 4 HZ -0.19 -0.06 -0.69 -0.04 7.32 6.34 2bscA1 ILE 5 H -0.59 0.62 0.26 -0.55 8.25 7.99 2bscA1 ILE 5 HA -0.36 0.21 0.97 -0.75 4.18 4.25 2bscA1 ILE 5 HB -0.14 -0.01 0.03 -0.04 1.89 1.72 2bscA1 ILE 5 HG12 -0.11 -0.07 -0.70 -0.04 1.49 0.56 2bscA1 ILE 5 HG13 -0.20 0.22 -0.69 -0.04 1.21 0.51 2bscA1 ILE 5 HG23 -0.03 0.00 -0.34 -0.04 0.93 0.52 2bscA1 ILE 5 HD13 0.05 -0.03 -0.31 -0.04 0.88 0.55 2bscA1 GLY 6 H -1.49 0.19 0.15 -0.55 8.43 6.74 2bscA1 GLY 6 HA2 -0.32 0.19 0.77 -0.51 4.01 4.14 2bscA1 GLY 6 HA3 -0.46 -0.04 0.47 -0.51 4.01 3.47 2bscA1 SER 7 H -0.10 0.18 0.15 -0.55 8.46 8.14 2bscA1 SER 7 HA 0.02 0.17 0.90 -0.75 4.49 4.83 2bscA1 SER 7 HB2 -0.04 0.04 -0.00 -0.04 3.95 3.90 2bscA1 SER 7 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 2bscA1 THR 8 H 0.07 0.13 0.16 -0.55 8.28 8.09 2bscA1 THR 8 HA -0.02 0.15 0.57 -0.75 4.39 4.33 2bscA1 THR 8 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 2bscA1 THR 8 HG23 -0.07 0.02 0.00 -0.04 1.22 1.13 2bscA1 GLU 9 H -0.07 0.08 0.00 -0.55 8.60 8.07 2bscA1 GLU 9 HA -0.18 0.19 0.89 -0.75 4.29 4.43 2bscA1 GLU 9 HB2 -0.06 -0.03 0.09 -0.04 2.09 2.05 2bscA1 GLU 9 HB3 -0.08 0.03 -0.08 -0.04 1.99 1.83 2bscA1 GLU 9 HG2 -0.05 -0.09 -0.10 -0.04 2.34 2.06 2bscA1 GLU 9 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.22 2bscA1 ASN 10 H -0.31 0.46 0.17 -0.55 8.53 8.31 2bscA1 ASN 10 HA -0.23 0.10 0.95 -0.75 4.76 4.82 2bscA1 ASN 10 HB2 -0.66 0.07 0.05 -0.04 2.88 2.29 2bscA1 ASN 10 HB3 -1.48 0.00 -0.06 -0.04 2.79 1.21 2bscA1 ASN 10 HD21 -0.29 0.34 -0.21 -0.04 7.03 6.82 2bscA1 ASN 10 HD22 -0.80 0.27 -0.15 -0.04 7.74 7.03 2bscA1 ASP 11 H -0.01 0.14 0.15 -0.55 8.40 8.14 2bscA1 ASP 11 HA 0.06 0.25 0.82 -0.75 4.63 5.00 2bscA1 ASP 11 HB2 0.10 -0.02 0.10 -0.04 2.71 2.85 2bscA1 ASP 11 HB3 0.09 0.10 -0.04 -0.04 2.70 2.80 2bscA1 VAL 12 H 0.13 0.63 0.37 -0.55 8.24 8.81 2bscA1 VAL 12 HA 0.25 0.13 0.53 -0.75 4.13 4.29 2bscA1 VAL 12 HB 0.13 -0.06 0.02 -0.04 2.12 2.16 2bscA1 VAL 12 HG13 0.12 -0.03 -0.40 -0.04 0.97 0.61 2bscA1 VAL 12 HG23 0.18 0.01 -0.23 -0.04 0.95 0.86 2bscA1 GLY 13 H 0.17 0.60 0.17 -0.55 8.43 8.83 2bscA1 GLY 13 HA2 0.11 0.13 0.61 -0.51 4.01 4.36 2bscA1 GLY 13 HA3 0.14 0.10 0.54 -0.51 4.01 4.28 2bscA1 PRO 14 HA 0.09 -0.01 0.54 -0.51 4.44 4.55 2bscA1 PRO 14 HB2 0.06 0.07 -0.02 -0.04 2.28 2.35 2bscA1 PRO 14 HB3 0.07 -0.01 0.13 -0.04 2.02 2.17 2bscA1 PRO 14 HG2 0.13 -0.03 0.09 -0.04 2.03 2.18 2bscA1 PRO 14 HG3 0.09 0.02 0.10 -0.04 2.03 2.19 2bscA1 PRO 14 HD2 0.20 0.08 0.21 -0.04 3.68 4.13 2bscA1 PRO 14 HD3 0.11 0.23 0.29 -0.04 3.65 4.23 2bscA1 SER 15 H 0.07 0.04 0.16 -0.55 8.46 8.19 2bscA1 SER 15 HA 0.09 0.08 0.40 -0.75 4.49 4.31 2bscA1 SER 15 HB2 0.06 -0.01 0.14 -0.04 3.95 4.09 2bscA1 SER 15 HB3 0.05 -0.04 0.13 -0.04 3.93 4.03 2bscA1 LEU 16 H 0.10 0.53 0.25 -0.55 8.37 8.71 2bscA1 LEU 16 HA 0.10 0.03 0.14 -0.75 4.35 3.87 2bscA1 LEU 16 HB2 0.04 -0.12 -0.25 -0.04 1.64 1.27 2bscA1 LEU 16 HB3 0.03 0.11 0.09 -0.04 1.64 1.84 2bscA1 LEU 16 HG 0.03 -0.06 -0.04 -0.04 1.64 1.53 2bscA1 LEU 16 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 2bscA1 LEU 16 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 2bscA1 GLY 17 H 0.16 0.37 -0.03 -0.55 8.43 8.38 2bscA1 GLY 17 HA2 -0.08 0.04 0.55 -0.51 4.01 4.01 2bscA1 GLY 17 HA3 -0.05 0.04 0.28 -0.51 4.01 3.76 2bscA1 SER 18 H -0.33 0.14 0.22 -0.55 8.46 7.94 2bscA1 SER 18 HA -0.08 0.35 1.05 -0.75 4.49 5.05 2bscA1 SER 18 HB2 -0.12 -0.06 0.09 -0.04 3.95 3.82 2bscA1 SER 18 HB3 -0.04 0.00 -0.04 -0.04 3.93 3.81 2bscA1 TYR 19 H 0.07 0.59 0.39 -0.55 8.29 8.79 2bscA1 TYR 19 HA 0.04 0.10 0.95 -0.75 4.56 4.89 2bscA1 TYR 19 HB2 -0.10 -0.01 0.10 -0.04 3.06 3.01 2bscA1 TYR 19 HB3 0.06 0.04 0.07 -0.04 2.98 3.11 2bscA1 TYR 19 HD2 -0.17 0.04 -0.06 -0.04 7.15 6.91 2bscA1 TYR 19 HE2 -0.08 0.01 -0.10 -0.04 6.85 6.63 2bscA1 SER 20 H 0.17 0.14 0.10 -0.55 8.46 8.32 2bscA1 SER 20 HA 0.30 0.37 0.80 -0.75 4.49 5.21 2bscA1 SER 20 HB2 0.07 -0.03 0.11 -0.04 3.95 4.05 2bscA1 SER 20 HB3 0.07 0.06 0.09 -0.04 3.93 4.11 2bscA1 LEU 28 HA 0.12 -0.17 0.04 -0.75 4.35 3.59 2bscA1 LEU 28 HB2 0.05 -0.07 0.03 -0.04 1.64 1.61 2bscA1 LEU 28 HB3 0.06 0.14 -0.07 -0.04 1.64 1.73 2bscA1 LEU 28 HG 0.07 -0.05 -0.04 -0.04 1.64 1.59 2bscA1 LEU 28 HD13 0.07 0.02 -0.04 -0.04 0.93 0.93 2bscA1 LEU 28 HD23 0.15 -0.00 -0.26 -0.04 0.89 0.74 2bscA1 PRO 29 HA 0.09 0.23 0.40 -0.51 4.44 4.65 2bscA1 PRO 29 HB2 0.01 -0.06 -0.15 -0.04 2.28 2.04 2bscA1 PRO 29 HB3 0.01 0.01 0.03 -0.04 2.02 2.04 2bscA1 PRO 29 HG2 0.02 -0.04 -0.05 -0.04 2.03 1.93 2bscA1 PRO 29 HG3 -0.00 -0.04 -0.02 -0.04 2.03 1.94 2bscA1 PRO 29 HD2 0.02 0.06 0.40 -0.04 3.68 4.12 2bscA1 PRO 29 HD3 0.02 0.06 0.13 -0.04 3.65 3.82 2bscA1 PHE 30 H 0.11 0.36 0.19 -0.55 8.34 8.45 2bscA1 PHE 30 HA 0.01 0.11 0.90 -0.75 4.62 4.89 2bscA1 PHE 30 HB2 -0.00 0.03 0.17 -0.04 3.15 3.31 2bscA1 PHE 30 HB3 0.01 0.02 0.11 -0.04 3.06 3.15 2bscA1 PHE 30 HD2 -0.00 0.02 -0.13 -0.04 7.28 7.12 2bscA1 PHE 30 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.28 2bscA1 PHE 30 HZ -0.60 0.00 0.04 -0.04 7.32 6.72 2bscA1 VAL 31 H 0.08 0.13 0.17 -0.55 8.24 8.07 2bscA1 VAL 31 HA -0.16 0.16 0.77 -0.75 4.13 4.15 2bscA1 VAL 31 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 2bscA1 VAL 31 HG13 0.02 0.06 -0.05 -0.04 0.97 0.96 2bscA1 VAL 31 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.89 2bscA1 TYR 32 H -0.05 0.60 0.18 -0.55 8.29 8.47 2bscA1 TYR 32 HA -0.18 0.14 0.46 -0.75 4.56 4.22 2bscA1 TYR 32 HB2 -0.26 0.08 0.07 -0.04 3.06 2.91 2bscA1 TYR 32 HB3 -0.17 0.02 0.09 -0.04 2.98 2.88 2bscA1 TYR 32 HD2 -0.42 -0.01 -0.18 -0.04 7.15 6.50 2bscA1 TYR 32 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 2bscA1 THR 34 HA -0.01 -0.04 0.27 -0.75 4.39 3.85 2bscA1 THR 34 HB -0.33 -0.10 0.12 -0.04 4.32 3.96 2bscA1 THR 34 HG23 -0.27 -0.01 0.05 -0.04 1.22 0.94 2bscA1 ARG 35 H -0.11 0.28 0.20 -0.55 8.46 8.27 2bscA1 ARG 35 HA -0.18 0.04 0.33 -0.75 4.34 3.78 2bscA1 ARG 35 HB2 -0.08 0.03 -0.22 -0.04 1.90 1.59 2bscA1 ARG 35 HB3 -0.12 -0.24 0.27 -0.04 1.80 1.68 2bscA1 ARG 35 HG2 -0.10 0.04 0.03 -0.04 1.67 1.60 2bscA1 ARG 35 HG3 -0.08 -0.01 0.02 -0.04 1.67 1.56 2bscA1 ARG 35 HD2 -0.18 -0.11 0.02 -0.04 3.22 2.92 2bscA1 ARG 35 HD3 -0.20 0.08 -0.08 -0.04 3.22 2.97 2bscA1 ASN 36 H -0.19 0.09 0.18 -0.55 8.53 8.06 2bscA1 ASN 36 HA -0.50 0.24 0.73 -0.75 4.76 4.49 2bscA1 ASN 36 HB2 -0.30 -0.01 0.04 -0.04 2.88 2.57 2bscA1 ASN 36 HB3 -1.22 -0.00 0.10 -0.04 2.79 1.63 2bscA1 ASN 36 HD21 -0.10 -0.02 -0.08 -0.04 7.03 6.80 2bscA1 ASN 36 HD22 -0.09 0.01 -0.02 -0.04 7.74 7.60 2bscA1 LYS 37 H -0.14 0.54 -0.04 -0.55 8.42 8.24 2bscA1 LYS 37 HA -0.03 -0.01 0.44 -0.75 4.32 3.97 2bscA1 LYS 37 HB2 0.04 -0.05 0.17 -0.04 1.87 1.99 2bscA1 LYS 37 HB3 0.05 0.11 0.15 -0.04 1.79 2.05 2bscA1 LYS 37 HG2 0.38 0.02 0.03 -0.04 1.46 1.85 2bscA1 LYS 37 HG3 0.23 -0.00 -0.07 -0.04 1.46 1.58 2bscA1 LYS 37 HD2 0.05 -0.03 0.07 -0.04 1.69 1.73 2bscA1 LYS 37 HD3 0.06 -0.01 0.06 -0.04 1.68 1.75 2bscA1 LYS 37 HE2 0.07 -0.01 0.16 -0.04 2.99 3.17 2bscA1 LYS 37 HE3 0.03 0.04 0.20 -0.04 2.99 3.21 2bscA1 ILE 38 H -0.18 0.24 -0.23 -0.55 8.25 7.54 2bscA1 ILE 38 HA 0.01 0.09 0.78 -0.75 4.18 4.30 2bscA1 ILE 38 HB -0.17 0.23 0.21 -0.04 1.89 2.11 2bscA1 ILE 38 HG12 -0.47 -0.00 -0.10 -0.04 1.49 0.87 2bscA1 ILE 38 HG13 -0.58 -0.01 0.00 -0.04 1.21 0.57 2bscA1 ILE 38 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 2bscA1 ILE 38 HD13 -1.10 0.00 -0.08 -0.04 0.88 -0.34 2bscA1 GLY 39 H 0.05 0.38 0.13 -0.55 8.43 8.44 2bscA1 GLY 39 HA2 0.10 0.12 0.70 -0.51 4.01 4.42 2bscA1 GLY 39 HA3 0.06 0.08 0.39 -0.51 4.01 4.02 2bscA1 TYR 40 H 0.27 0.72 0.40 -0.55 8.29 9.13 2bscA1 TYR 40 HA 0.13 0.17 0.91 -0.75 4.56 5.02 2bscA1 TYR 40 HB2 0.17 0.14 -0.17 -0.04 3.06 3.15 2bscA1 TYR 40 HB3 0.10 -0.07 0.01 -0.04 2.98 2.98 2bscA1 TYR 40 HD2 0.19 0.12 -0.13 -0.04 7.15 7.28 2bscA1 TYR 40 HE2 0.11 -0.03 -0.10 -0.04 6.85 6.79 2bscA1 GLN 41 H -0.62 0.27 0.18 -0.55 8.47 7.75 2bscA1 GLN 41 HA -0.28 0.29 0.99 -0.75 4.36 4.61 2bscA1 GLN 41 HB2 -0.55 0.04 -0.12 -0.04 2.15 1.48 2bscA1 GLN 41 HB3 -0.26 -0.04 0.08 -0.04 2.02 1.76 2bscA1 GLN 41 HG2 -0.27 -0.15 -0.21 -0.04 2.40 1.73 2bscA1 GLN 41 HG3 -0.44 0.28 0.06 -0.04 2.39 2.25 2bscA1 GLN 41 HE21 -0.35 -0.16 -0.01 -0.04 6.97 6.41 2bscA1 GLN 41 HE22 -0.58 0.64 0.04 -0.04 7.69 7.75 2bscA1 ASN 42 H -0.14 0.64 0.19 -0.55 8.53 8.67 2bscA1 ASN 42 HA -0.15 0.10 0.69 -0.75 4.76 4.65 2bscA1 ASN 42 HB2 -0.08 0.09 -0.20 -0.04 2.88 2.65 2bscA1 ASN 42 HB3 0.13 -0.01 0.03 -0.04 2.79 2.90 2bscA1 ASN 42 HD21 -0.01 0.10 0.00 -0.04 7.03 7.08 2bscA1 ASN 42 HD22 0.20 -0.01 -0.03 -0.04 7.74 7.85 2bscA1 ALA 43 H -0.08 0.22 0.07 -0.55 8.40 8.07 2bscA1 ALA 43 HA -0.04 -0.01 0.50 -0.75 4.34 4.04 2bscA1 ALA 43 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 2bscA1 ASN 44 H -0.02 0.07 -0.46 -0.55 8.53 7.57 2bscA1 ASN 44 HA 0.05 0.18 0.80 -0.75 4.76 5.04 2bscA1 ASN 44 HB2 -0.03 0.04 0.09 -0.04 2.88 2.94 2bscA1 ASN 44 HB3 0.01 0.05 -0.07 -0.04 2.79 2.75 2bscA1 ASN 44 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.92 2bscA1 ASN 44 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 2bscA1 VAL 45 H 0.06 0.63 0.19 -0.55 8.24 8.57 2bscA1 VAL 45 HA -0.36 0.09 0.85 -0.75 4.13 3.96 2bscA1 VAL 45 HB -0.20 0.16 0.05 -0.04 2.12 2.09 2bscA1 VAL 45 HG13 -1.10 -0.01 -0.07 -0.04 0.97 -0.25 2bscA1 VAL 45 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 2bscA1 TRP 46 H 0.23 0.36 0.35 -0.55 7.97 8.36 2bscA1 TRP 46 HA 0.06 0.19 1.04 -0.75 4.62 5.16 2bscA1 TRP 46 HB2 0.11 -0.08 0.05 -0.04 3.23 3.28 2bscA1 TRP 46 HB3 0.03 0.09 -0.02 -0.04 3.23 3.28 2bscA1 TRP 46 HD1 0.18 -0.03 -0.23 -0.04 7.22 7.10 2bscA1 TRP 46 HE1 0.15 0.58 0.08 -0.04 10.20 10.97 2bscA1 TRP 46 HE3 0.19 0.02 -0.14 -0.04 7.59 7.61 2bscA1 TRP 46 HZ2 0.08 0.10 -0.24 -0.04 7.44 7.34 2bscA1 TRP 46 HZ3 0.22 0.04 -0.23 -0.04 7.13 7.11 2bscA1 TRP 46 HH2 0.19 0.03 -0.19 -0.04 7.19 7.19 2bscA1 HIS 47 H 0.25 0.67 0.35 -0.55 8.41 9.13 2bscA1 HIS 47 HA 0.09 0.16 1.05 -0.75 4.63 5.17 2bscA1 HIS 47 HB2 0.01 -0.03 -0.00 -0.04 3.26 3.21 2bscA1 HIS 47 HB3 0.01 -0.06 0.10 -0.04 3.20 3.21 2bscA1 HIS 47 HD2 -0.02 -0.04 -0.37 -0.04 6.97 6.50 2bscA1 HIS 47 HE1 0.02 -0.06 -0.07 -0.04 7.75 7.60 2bscA1 ILE 48 H -0.31 0.57 0.25 -0.55 8.25 8.20 2bscA1 ILE 48 HA -0.22 0.43 1.07 -0.75 4.18 4.71 2bscA1 ILE 48 HB -0.13 0.05 -0.00 -0.04 1.89 1.77 2bscA1 ILE 48 HG12 -0.03 0.02 -0.26 -0.04 1.49 1.18 2bscA1 ILE 48 HG13 0.04 -0.08 -0.34 -0.04 1.21 0.79 2bscA1 ILE 48 HG23 -0.21 -0.02 -0.30 -0.04 0.93 0.36 2bscA1 ILE 48 HD13 -0.13 -0.04 -0.23 -0.04 0.88 0.43 2bscA1 SER 49 H -0.09 0.68 0.32 -0.55 8.46 8.82 2bscA1 SER 49 HA -0.06 0.07 0.78 -0.75 4.49 4.53 2bscA1 SER 49 HB2 0.03 -0.05 0.05 -0.04 3.95 3.93 2bscA1 SER 49 HB3 0.05 -0.06 -0.21 -0.04 3.93 3.66 2bscA1 LYS 50 H -0.01 0.40 0.19 -0.55 8.42 8.45 2bscA1 LYS 50 HA -0.01 -0.00 0.33 -0.75 4.32 3.88 2bscA1 LYS 50 HB2 0.01 0.12 -0.01 -0.04 1.87 1.96 2bscA1 LYS 50 HB3 0.00 0.01 0.21 -0.04 1.79 1.97 2bscA1 LYS 50 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 2bscA1 LYS 50 HG3 0.02 -0.07 -0.09 -0.04 1.46 1.28 2bscA1 LYS 50 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 2bscA1 LYS 50 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 2bscA1 LYS 50 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.90 2bscA1 LYS 50 HE3 0.02 0.07 -0.00 -0.04 2.99 3.04 2bscA1 GLY 51 H -0.07 0.47 -0.39 -0.55 8.43 7.90 2bscA1 GLY 51 HA2 -0.11 0.11 0.15 -0.51 4.01 3.65 2bscA1 GLY 51 HA3 -0.08 0.00 0.36 -0.51 4.01 3.79 2bscA1 PHE 52 H 0.01 0.29 -0.48 -0.55 8.34 7.61 2bscA1 PHE 52 HA -0.21 0.01 0.43 -0.75 4.62 4.11 2bscA1 PHE 52 HB2 -0.14 0.40 0.16 -0.04 3.15 3.53 2bscA1 PHE 52 HB3 -0.23 -0.19 0.03 -0.04 3.06 2.62 2bscA1 PHE 52 HD2 -0.16 0.00 -0.21 -0.04 7.28 6.86 2bscA1 PHE 52 HE2 -0.14 -0.01 -0.12 -0.04 7.38 7.07 2bscA1 PHE 52 HZ -0.14 0.00 -0.29 -0.04 7.32 6.85 2bscA1 CYS 53 H -0.89 0.16 0.26 -0.55 8.50 7.48 2bscA1 CYS 53 HA -0.60 0.24 1.08 -0.75 4.58 4.54 2bscA1 CYS 53 HB2 -0.97 0.14 0.14 -0.04 2.97 2.23 2bscA1 CYS 53 HB3 -1.90 -0.04 -0.13 -0.04 2.97 0.86 2bscA1 VAL 54 H -0.31 0.68 0.34 -0.55 8.24 8.41 2bscA1 VAL 54 HA -0.07 0.20 0.85 -0.75 4.13 4.35 2bscA1 VAL 54 HB 0.19 0.02 -0.39 -0.04 2.12 1.89 2bscA1 VAL 54 HG13 0.13 -0.01 -0.13 -0.04 0.97 0.92 2bscA1 VAL 54 HG23 -0.04 0.03 -0.17 -0.04 0.95 0.74 2bscA1 GLY 55 H 0.10 0.51 0.17 -0.55 8.43 8.67 2bscA1 GLY 55 HA2 -0.01 0.02 0.73 -0.51 4.01 4.23 2bscA1 GLY 55 HA3 -0.03 0.20 0.25 -0.51 4.01 3.91 2bscA1 LEU 56 H 0.16 0.53 0.30 -0.55 8.37 8.81 2bscA1 LEU 56 HA 0.12 0.25 0.99 -0.75 4.35 4.96 2bscA1 LEU 56 HB2 0.34 -0.12 -0.10 -0.04 1.64 1.71 2bscA1 LEU 56 HB3 0.28 0.10 -0.08 -0.04 1.64 1.90 2bscA1 LEU 56 HG 0.53 -0.12 -0.45 -0.04 1.64 1.56 2bscA1 LEU 56 HD13 0.25 0.04 -0.21 -0.04 0.93 0.96 2bscA1 LEU 56 HD23 0.33 0.04 -0.15 -0.04 0.89 1.06 2bscA1 ASP 57 H 0.14 0.72 0.34 -0.55 8.40 9.06 2bscA1 ASP 57 HA 0.20 0.21 1.08 -0.75 4.63 5.36 2bscA1 ASP 57 HB2 -0.03 -0.00 0.05 -0.04 2.71 2.68 2bscA1 ASP 57 HB3 0.34 -0.02 -0.03 -0.04 2.70 2.95 2bscA1 GLY 58 H 0.31 0.71 0.43 -0.55 8.43 9.34 2bscA1 GLY 58 HA2 0.38 0.25 1.11 -0.51 4.01 5.23 2bscA1 GLY 58 HA3 0.19 0.02 0.32 -0.51 4.01 4.03 2bscA1 LYS 59 H -0.09 0.67 0.31 -0.55 8.42 8.75 2bscA1 LYS 59 HA -0.27 0.27 0.65 -0.75 4.32 4.22 2bscA1 LYS 59 HB2 -1.67 -0.06 -0.33 -0.04 1.87 -0.23 2bscA1 LYS 59 HB3 -1.29 -0.10 -0.05 -0.04 1.79 0.31 2bscA1 LYS 59 HG2 -0.52 -0.03 -0.40 -0.04 1.46 0.48 2bscA1 LYS 59 HG3 -0.47 0.11 -0.45 -0.04 1.46 0.61 2bscA1 LYS 59 HD2 -0.50 0.21 -0.02 -0.04 1.69 1.34 2bscA1 LYS 59 HD3 -1.57 -0.16 -0.16 -0.04 1.68 -0.25 2bscA1 LYS 59 HE2 -0.47 -0.04 -0.08 -0.04 2.99 2.36 2bscA1 LYS 59 HE3 -1.46 -0.06 -0.14 -0.04 2.99 1.29 2bscA1 VAL 60 H -0.21 0.32 0.07 -0.55 8.24 7.87 2bscA1 VAL 60 HA -0.25 0.15 0.97 -0.75 4.13 4.25 2bscA1 VAL 60 HB -0.47 0.17 0.08 -0.04 2.12 1.86 2bscA1 VAL 60 HG13 -1.06 0.00 -0.07 -0.04 0.97 -0.20 2bscA1 VAL 60 HG23 -0.36 -0.02 -0.19 -0.04 0.95 0.34 2bscA1 ASP 61 H -0.17 0.61 0.35 -0.55 8.40 8.64 2bscA1 ASP 61 HA -0.11 0.16 0.78 -0.75 4.63 4.71 2bscA1 ASP 61 HB2 -0.08 0.05 -0.10 -0.04 2.71 2.54 2bscA1 ASP 61 HB3 -0.07 -0.04 0.06 -0.04 2.70 2.61 2bscA1 LEU 62 H -0.18 0.07 -0.01 -0.55 8.37 7.70 2bscA1 LEU 62 HA -0.01 0.09 0.50 -0.75 4.35 4.18 2bscA1 LEU 62 HB2 -0.09 -0.10 -0.00 -0.04 1.64 1.40 2bscA1 LEU 62 HB3 0.06 0.17 0.03 -0.04 1.64 1.86 2bscA1 LEU 62 HG -0.10 0.01 0.17 -0.04 1.64 1.68 2bscA1 LEU 62 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 2bscA1 LEU 62 HD23 -0.02 0.05 0.05 -0.04 0.89 0.93 2bscA1 PRO 63 HA 0.05 0.04 0.47 -0.51 4.44 4.48 2bscA1 PRO 63 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 2bscA1 PRO 63 HB3 0.01 0.01 0.10 -0.04 2.02 2.11 2bscA1 PRO 63 HG2 0.03 -0.09 0.10 -0.04 2.03 2.03 2bscA1 PRO 63 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 2bscA1 PRO 63 HD2 0.03 0.25 0.28 -0.04 3.68 4.19 2bscA1 PRO 63 HD3 0.01 0.12 0.22 -0.04 3.65 3.96 2bscA1 VAL 64 H 0.01 0.11 0.18 -0.55 8.24 7.99 2bscA1 VAL 64 HA -0.20 0.21 0.81 -0.75 4.13 4.20 2bscA1 VAL 64 HB -0.08 -0.04 0.19 -0.04 2.12 2.15 2bscA1 VAL 64 HG13 -0.22 -0.04 0.05 -0.04 0.97 0.72 2bscA1 VAL 64 HG23 -0.16 -0.00 0.00 -0.04 0.95 0.75 2bscA1 VAL 65 H -0.11 0.73 0.36 -0.55 8.24 8.66 2bscA1 VAL 65 HA -0.04 0.19 0.96 -0.75 4.13 4.49 2bscA1 VAL 65 HB -0.02 -0.00 0.08 -0.04 2.12 2.13 2bscA1 VAL 65 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.72 2bscA1 VAL 65 HG23 -0.04 0.02 -0.26 -0.04 0.95 0.63 2bscA1 GLY 66 H -0.13 0.26 0.19 -0.55 8.43 8.21 2bscA1 GLY 66 HA2 -0.06 0.05 0.30 -0.51 4.01 3.79 2bscA1 GLY 66 HA3 -0.06 0.15 0.49 -0.51 4.01 4.08 2bscA1 SER 67 H -0.06 0.35 0.21 -0.55 8.46 8.41 2bscA1 SER 67 HA -0.13 0.17 0.66 -0.75 4.49 4.43 2bscA1 SER 67 HB2 -0.10 0.03 -0.21 -0.04 3.95 3.63 2bscA1 SER 67 HB3 -0.10 0.01 -0.33 -0.04 3.93 3.47 2bscA1 LEU 68 H -0.09 0.85 0.21 -0.55 8.37 8.80 2bscA1 LEU 68 HA -0.03 0.10 0.80 -0.75 4.35 4.47 2bscA1 LEU 68 HB2 -0.05 0.04 -0.04 -0.04 1.64 1.55 2bscA1 LEU 68 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.56 2bscA1 LEU 68 HG -0.02 0.08 -0.16 -0.04 1.64 1.50 2bscA1 LEU 68 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.74 2bscA1 LEU 68 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 2bscA1 ASP 69 H -0.01 0.17 0.10 -0.55 8.40 8.11 2bscA1 ASP 69 HA -0.00 0.02 0.33 -0.75 4.63 4.23 2bscA1 ASP 69 HB2 0.02 0.13 -0.17 -0.04 2.71 2.66 2bscA1 ASP 69 HB3 0.02 0.02 0.21 -0.04 2.70 2.91 2bscA1 GLY 70 H -0.03 0.03 -0.27 -0.55 8.43 7.60 2bscA1 GLY 70 HA2 -0.03 -0.04 0.25 -0.51 4.01 3.68 2bscA1 GLY 70 HA3 -0.02 0.17 0.60 -0.51 4.01 4.25 2bscA1 GLN 71 H -0.08 0.42 -0.29 -0.55 8.47 7.97 2bscA1 GLN 71 HA -0.13 0.18 0.91 -0.75 4.36 4.57 2bscA1 GLN 71 HB2 -0.27 0.14 0.05 -0.04 2.15 2.03 2bscA1 GLN 71 HB3 -0.17 -0.01 -0.14 -0.04 2.02 1.65 2bscA1 GLN 71 HG2 -0.13 0.22 0.07 -0.04 2.40 2.52 2bscA1 GLN 71 HG3 -0.22 0.01 -0.17 -0.04 2.39 1.97 2bscA1 GLN 71 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.78 2bscA1 GLN 71 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.65 2bscA1 SER 72 H -0.21 0.31 0.35 -0.55 8.46 8.36 2bscA1 SER 72 HA -0.26 0.09 0.63 -0.75 4.49 4.21 2bscA1 SER 72 HB2 -0.85 0.12 0.14 -0.04 3.95 3.31 2bscA1 SER 72 HB3 -0.78 0.06 0.05 -0.04 3.93 3.21 2bscA1 ILE 73 H -0.27 0.58 0.16 -0.55 8.25 8.17 2bscA1 ILE 73 HA -0.15 0.29 0.76 -0.75 4.18 4.32 2bscA1 ILE 73 HB -0.11 -0.15 -0.10 -0.04 1.89 1.48 2bscA1 ILE 73 HG12 -0.08 0.08 -0.24 -0.04 1.49 1.21 2bscA1 ILE 73 HG13 -0.11 -0.11 -0.41 -0.04 1.21 0.55 2bscA1 ILE 73 HG23 -0.05 0.01 -0.29 -0.04 0.93 0.56 2bscA1 ILE 73 HD13 -0.05 0.00 -0.23 -0.04 0.88 0.57 2bscA1 TYR 74 H 0.03 0.76 0.25 -0.55 8.29 8.78 2bscA1 TYR 74 HA -0.04 0.23 0.85 -0.75 4.56 4.84 2bscA1 TYR 74 HB2 -0.04 -0.04 0.03 -0.04 3.06 2.96 2bscA1 TYR 74 HB3 -0.04 0.05 -0.11 -0.04 2.98 2.84 2bscA1 TYR 74 HD2 -0.08 0.15 -0.27 -0.04 7.15 6.91 2bscA1 TYR 74 HE2 -0.11 0.10 -0.13 -0.04 6.85 6.66 2bscA1 GLY 75 H 0.07 0.70 0.22 -0.55 8.43 8.87 2bscA1 GLY 75 HA2 0.02 0.05 0.64 -0.51 4.01 4.21 2bscA1 GLY 75 HA3 0.02 0.01 0.25 -0.51 4.01 3.78 2bscA1 LEU 76 H 0.01 0.49 0.42 -0.55 8.37 8.73 2bscA1 LEU 76 HA -0.01 0.14 0.85 -0.75 4.35 4.58 2bscA1 LEU 76 HB2 -0.02 0.12 0.08 -0.04 1.64 1.78 2bscA1 LEU 76 HB3 -0.06 -0.07 -0.03 -0.04 1.64 1.44 2bscA1 LEU 76 HG 0.02 0.00 -0.33 -0.04 1.64 1.30 2bscA1 LEU 76 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.64 2bscA1 LEU 76 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 2bscA1 THR 77 H -0.00 0.56 0.37 -0.55 8.28 8.66 2bscA1 THR 77 HA 0.00 0.22 0.77 -0.75 4.39 4.63 2bscA1 THR 77 HB 0.02 -0.05 0.23 -0.04 4.32 4.47 2bscA1 THR 77 HG23 -0.02 0.06 -0.11 -0.04 1.22 1.10 2bscA1 GLU 78 H 0.02 0.16 0.16 -0.55 8.60 8.40 2bscA1 GLU 78 HA 0.02 0.13 0.39 -0.75 4.29 4.07 2bscA1 GLU 78 HB2 0.04 -0.04 0.11 -0.04 2.09 2.15 2bscA1 GLU 78 HB3 0.03 0.05 -0.01 -0.04 1.99 2.03 2bscA1 GLU 78 HG2 0.01 0.04 0.03 -0.04 2.34 2.39 2bscA1 GLU 78 HG3 0.02 -0.03 0.08 -0.04 2.34 2.36 2bscA1 GLU 79 H 0.06 -0.02 -0.16 -0.55 8.60 7.93 2bscA1 GLU 79 HA 0.07 0.08 0.82 -0.75 4.29 4.50 2bscA1 GLU 79 HB2 0.20 -0.05 0.06 -0.04 2.09 2.25 2bscA1 GLU 79 HB3 0.31 0.15 0.08 -0.04 1.99 2.49 2bscA1 GLU 79 HG2 0.26 0.12 -0.17 -0.04 2.34 2.51 2bscA1 GLU 79 HG3 0.12 -0.09 -0.19 -0.04 2.34 2.13 2bscA1 VAL 80 H 0.02 -0.04 -0.11 -0.55 8.24 7.57 2bscA1 VAL 80 HA -0.06 0.39 1.32 -0.75 4.13 5.03 2bscA1 VAL 80 HB 0.01 -0.10 0.02 -0.04 2.12 2.00 2bscA1 VAL 80 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 2bscA1 VAL 80 HG23 0.00 -0.00 -0.26 -0.04 0.95 0.65 2bscA1 GLY 81 H -0.04 0.74 0.38 -0.55 8.43 8.98 2bscA1 GLY 81 HA2 0.02 0.11 0.97 -0.51 4.01 4.60 2bscA1 GLY 81 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.74 2bscA1 LEU 82 H 0.05 0.50 0.29 -0.55 8.37 8.67 2bscA1 LEU 82 HA 0.03 0.27 0.93 -0.75 4.35 4.84 2bscA1 LEU 82 HB2 0.11 -0.06 -0.10 -0.04 1.64 1.55 2bscA1 LEU 82 HB3 0.08 0.09 -0.13 -0.04 1.64 1.64 2bscA1 LEU 82 HG 0.08 -0.05 -0.46 -0.04 1.64 1.17 2bscA1 LEU 82 HD13 0.06 -0.00 -0.19 -0.04 0.93 0.76 2bscA1 LEU 82 HD23 0.18 0.02 -0.20 -0.04 0.89 0.84 2bscA1 LEU 83 H 0.06 0.54 0.32 -0.55 8.37 8.75 2bscA1 LEU 83 HA -0.12 0.27 0.82 -0.75 4.35 4.57 2bscA1 LEU 83 HB2 0.17 -0.03 0.14 -0.04 1.64 1.88 2bscA1 LEU 83 HB3 -0.32 0.01 0.03 -0.04 1.64 1.32 2bscA1 LEU 83 HG -0.00 -0.03 -0.16 -0.04 1.64 1.40 2bscA1 LEU 83 HD13 0.09 -0.00 -0.07 -0.04 0.93 0.91 2bscA1 LEU 83 HD23 -0.11 0.04 -0.07 -0.04 0.89 0.70 2bscA1 ILE 84 H -0.25 0.27 0.20 -0.55 8.25 7.92 2bscA1 ILE 84 HA 0.12 0.32 1.18 -0.75 4.18 5.05 2bscA1 ILE 84 HB -0.04 -0.02 -0.00 -0.04 1.89 1.78 2bscA1 ILE 84 HG12 0.03 0.07 -0.21 -0.04 1.49 1.33 2bscA1 ILE 84 HG13 0.10 -0.09 -0.72 -0.04 1.21 0.46 2bscA1 ILE 84 HG23 -0.06 -0.00 -0.21 -0.04 0.93 0.61 2bscA1 ILE 84 HD13 -0.29 -0.01 -0.15 -0.04 0.88 0.39 2bscA1 TRP 85 H 0.35 0.77 0.37 -0.55 7.97 8.92 2bscA1 TRP 85 HA 0.03 0.29 0.88 -0.75 4.62 5.07 2bscA1 TRP 85 HB2 0.01 -0.00 -0.01 -0.04 3.23 3.19 2bscA1 TRP 85 HB3 0.03 -0.05 -0.21 -0.04 3.23 2.96 2bscA1 TRP 85 HD1 0.03 0.02 -0.75 -0.04 7.22 6.48 2bscA1 TRP 85 HE1 0.02 -0.01 -0.12 -0.04 10.20 10.05 2bscA1 TRP 85 HE3 -0.01 0.12 -0.35 -0.04 7.59 7.31 2bscA1 TRP 85 HZ2 -0.00 -0.00 -0.09 -0.04 7.44 7.30 2bscA1 TRP 85 HZ3 -0.03 0.02 -0.24 -0.04 7.13 6.83 2bscA1 TRP 85 HH2 -0.02 0.01 -0.11 -0.04 7.19 7.03 2bscA1 MET 86 H 0.18 0.63 0.32 -0.55 8.47 9.04 2bscA1 MET 86 HA 0.07 0.31 0.95 -0.75 4.52 5.10 2bscA1 MET 86 HB2 0.08 -0.00 0.02 -0.04 2.15 2.21 2bscA1 MET 86 HB3 0.08 -0.01 0.02 -0.04 2.03 2.08 2bscA1 MET 86 HG2 -0.09 0.03 -0.03 -0.04 2.63 2.50 2bscA1 MET 86 HG3 -0.01 -0.05 -0.50 -0.04 2.56 1.96 2bscA1 MET 86 HE3 -0.04 0.02 -0.19 -0.04 2.10 1.84 2bscA1 GLY 87 H 0.08 0.50 0.28 -0.55 8.43 8.75 2bscA1 GLY 87 HA2 0.15 0.04 0.21 -0.51 4.01 3.90 2bscA1 GLY 87 HA3 0.10 0.17 0.48 -0.51 4.01 4.25 2bscA1 ASP 88 H -0.11 0.22 0.06 -0.55 8.40 8.03 2bscA1 ASP 88 HA -0.27 0.15 0.34 -0.75 4.63 4.10 2bscA1 ASP 88 HB2 -1.32 0.02 0.12 -0.04 2.71 1.49 2bscA1 ASP 88 HB3 -0.44 0.02 -0.03 -0.04 2.70 2.22 2bscA1 THR 89 H -0.21 0.09 -0.13 -0.55 8.28 7.48 2bscA1 THR 89 HA -0.15 0.12 -0.07 -0.75 4.39 3.54 2bscA1 THR 89 HB -0.17 -0.05 0.03 -0.04 4.32 4.09 2bscA1 THR 89 HG23 -0.15 -0.01 -0.25 -0.04 1.22 0.77 2bscA1 LYS 90 H -0.19 0.03 -0.21 -0.55 8.42 7.50 2bscA1 LYS 90 HA -0.22 0.05 0.45 -0.75 4.32 3.85 2bscA1 LYS 90 HB2 -0.11 0.01 0.01 -0.04 1.87 1.73 2bscA1 LYS 90 HB3 -0.08 -0.03 -0.04 -0.04 1.79 1.60 2bscA1 LYS 90 HG2 -0.12 0.04 -0.03 -0.04 1.46 1.31 2bscA1 LYS 90 HG3 -0.14 -0.06 -0.02 -0.04 1.46 1.20 2bscA1 LYS 90 HD2 -0.10 0.01 -0.03 -0.04 1.69 1.54 2bscA1 LYS 90 HD3 -0.07 0.02 -0.03 -0.04 1.68 1.56 2bscA1 LYS 90 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.86 2bscA1 LYS 90 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.80 2bscA1 TYR 91 H -0.17 0.14 0.13 -0.55 8.29 7.83 2bscA1 TYR 91 HA -0.08 0.16 0.19 -0.75 4.56 4.08 2bscA1 TYR 91 HB2 -0.09 -0.07 0.07 -0.04 3.06 2.93 2bscA1 TYR 91 HB3 -0.13 0.05 -0.09 -0.04 2.98 2.77 2bscA1 TYR 91 HD2 -0.07 -0.04 -0.07 -0.04 7.15 6.93 2bscA1 TYR 91 HE2 -0.04 0.05 -0.09 -0.04 6.85 6.72 2bscA1 SER 92 H 0.01 0.03 -0.32 -0.55 8.46 7.63 2bscA1 SER 92 HA -0.06 0.14 0.34 -0.75 4.49 4.15 2bscA1 SER 92 HB2 -0.03 0.05 0.07 -0.04 3.95 4.00 2bscA1 SER 92 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.85 2bscA1 ARG 93 H -0.02 0.53 -0.60 -0.55 8.46 7.82 2bscA1 ARG 93 HA 0.03 0.12 0.63 -0.75 4.34 4.36 2bscA1 ARG 93 HB2 -0.08 0.16 -0.12 -0.04 1.90 1.81 2bscA1 ARG 93 HB3 -0.02 -0.09 0.11 -0.04 1.80 1.75 2bscA1 ARG 93 HG2 -0.06 -0.08 -0.14 -0.04 1.67 1.35 2bscA1 ARG 93 HG3 -0.13 -0.14 -0.07 -0.04 1.67 1.29 2bscA1 ARG 93 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2bscA1 ARG 93 HD3 0.00 0.12 -0.11 -0.04 3.22 3.20 2bscA1 GLY 94 H 0.03 0.38 -0.38 -0.55 8.43 7.92 2bscA1 GLY 94 HA2 0.15 -0.01 0.05 -0.51 4.01 3.70 2bscA1 GLY 94 HA3 0.18 0.00 0.07 -0.51 4.01 3.76 2bscA1 THR 95 H 0.23 0.72 0.31 -0.55 8.28 8.99 2bscA1 THR 95 HA 0.22 0.10 0.90 -0.75 4.39 4.85 2bscA1 THR 95 HB 0.14 0.04 0.32 -0.04 4.32 4.78 2bscA1 THR 95 HG23 0.08 0.04 -0.04 -0.04 1.22 1.26 2bscA1 ALA 96 H 0.13 0.12 0.15 -0.55 8.40 8.25 2bscA1 ALA 96 HA -0.90 0.11 0.54 -0.75 4.34 3.33 2bscA1 ALA 96 HB3 -0.19 -0.00 0.08 -0.04 1.41 1.26 2bscA1 MET 97 H -0.35 0.61 0.43 -0.55 8.47 8.61 2bscA1 MET 97 HA -0.03 0.12 0.78 -0.75 4.52 4.64 2bscA1 MET 97 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 2bscA1 MET 97 HB3 0.04 0.02 -0.06 -0.04 2.03 1.99 2bscA1 MET 97 HG2 -0.05 0.07 -0.11 -0.04 2.63 2.50 2bscA1 MET 97 HG3 -0.06 -0.07 -0.22 -0.04 2.56 2.17 2bscA1 MET 97 HE3 -0.00 0.03 -0.25 -0.04 2.10 1.83 2bscA1 SER 98 H 0.03 0.32 0.26 -0.55 8.46 8.51 2bscA1 SER 98 HA -0.08 0.00 0.86 -0.75 4.49 4.52 2bscA1 SER 98 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 2bscA1 SER 98 HB3 -0.05 -0.04 0.06 -0.04 3.93 3.85 2bscA1 GLY 99 H -0.07 0.06 0.15 -0.55 8.43 8.03 2bscA1 GLY 99 HA2 0.01 0.02 0.39 -0.51 4.01 3.91 2bscA1 GLY 99 HA3 0.01 0.02 0.45 -0.51 4.01 3.98 2bscA1 ASN 100 H 0.01 0.03 0.19 -0.55 8.53 8.21 2bscA1 ASN 100 HA -0.04 0.46 1.01 -0.75 4.76 5.43 2bscA1 ASN 100 HB2 -0.02 -0.10 0.09 -0.04 2.88 2.81 2bscA1 ASN 100 HB3 -0.06 0.02 0.21 -0.04 2.79 2.93 2bscA1 ASN 100 HD21 0.13 0.33 -0.20 -0.04 7.03 7.25 2bscA1 ASN 100 HD22 0.00 0.54 0.01 -0.04 7.74 8.26 2bscA1 SER 101 H -0.02 0.10 0.05 -0.55 8.46 8.04 2bscA1 SER 101 HA -0.09 0.17 0.88 -0.75 4.49 4.69 2bscA1 SER 101 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 2bscA1 SER 101 HB3 0.07 0.01 0.13 -0.04 3.93 4.10 2bscA1 TRP 102 H 0.19 0.05 0.14 -0.55 7.97 7.81 2bscA1 TRP 102 HA 0.03 0.22 0.46 -0.75 4.62 4.57 2bscA1 TRP 102 HB2 0.02 -0.05 0.11 -0.04 3.23 3.27 2bscA1 TRP 102 HB3 0.03 0.00 -0.07 -0.04 3.23 3.15 2bscA1 TRP 102 HD1 0.02 -0.02 0.02 -0.04 7.22 7.20 2bscA1 TRP 102 HE1 0.02 -0.01 -0.06 -0.04 10.20 10.12 2bscA1 TRP 102 HE3 0.06 0.00 -0.39 -0.04 7.59 7.22 2bscA1 TRP 102 HZ2 0.03 -0.01 -0.12 -0.04 7.44 7.29 2bscA1 TRP 102 HZ3 0.10 0.04 -0.36 -0.04 7.13 6.87 2bscA1 TRP 102 HH2 0.07 -0.02 -0.29 -0.04 7.19 6.91 2bscA1 GLU 103 H 0.28 0.59 0.45 -0.55 8.60 9.38 2bscA1 GLU 103 HA 0.13 0.11 0.91 -0.75 4.29 4.68 2bscA1 GLU 103 HB2 0.10 -0.00 0.06 -0.04 2.09 2.20 2bscA1 GLU 103 HB3 0.08 0.02 0.05 -0.04 1.99 2.10 2bscA1 GLU 103 HG2 0.06 0.27 -0.31 -0.04 2.34 2.32 2bscA1 GLU 103 HG3 0.04 -0.01 0.02 -0.04 2.34 2.36 2bscA1 ASN 104 H 0.08 0.16 0.16 -0.55 8.53 8.39 2bscA1 ASN 104 HA 0.10 0.13 0.68 -0.75 4.76 4.91 2bscA1 ASN 104 HB2 0.03 0.00 0.12 -0.04 2.88 2.99 2bscA1 ASN 104 HB3 0.04 0.00 0.20 -0.04 2.79 2.99 2bscA1 ASN 104 HD21 -0.07 -0.01 -0.04 -0.04 7.03 6.86 2bscA1 ASN 104 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 2bscA1 VAL 105 H 0.16 0.54 0.36 -0.55 8.24 8.76 2bscA1 VAL 105 HA 0.14 0.24 0.96 -0.75 4.13 4.71 2bscA1 VAL 105 HB 0.16 0.27 -0.08 -0.04 2.12 2.43 2bscA1 VAL 105 HG13 0.13 0.02 -0.20 -0.04 0.97 0.87 2bscA1 VAL 105 HG23 0.21 -0.03 -0.42 -0.04 0.95 0.67 2bscA1 PHE 106 H 0.19 0.32 0.07 -0.55 8.34 8.37 2bscA1 PHE 106 HA 0.08 0.14 0.62 -0.75 4.62 4.70 2bscA1 PHE 106 HB2 0.11 0.05 -0.06 -0.04 3.15 3.21 2bscA1 PHE 106 HB3 0.12 -0.08 0.09 -0.04 3.06 3.16 2bscA1 PHE 106 HD2 0.13 0.07 0.01 -0.04 7.28 7.45 2bscA1 PHE 106 HE2 0.22 0.08 -0.00 -0.04 7.38 7.63 2bscA1 PHE 106 HZ 0.00 0.04 -0.10 -0.04 7.32 7.22 2bscA1 SER 107 H 0.01 0.21 0.10 -0.55 8.46 8.23 2bscA1 SER 107 HA -0.17 0.05 0.40 -0.75 4.49 4.01 2bscA1 SER 107 HB2 -0.15 0.02 0.05 -0.04 3.95 3.83 2bscA1 SER 107 HB3 -0.06 0.01 0.12 -0.04 3.93 3.96 2bscA1 GLY 108 H -1.50 -0.05 -0.21 -0.55 8.43 6.13 2bscA1 GLY 108 HA2 -0.74 0.10 0.44 -0.51 4.01 3.30 2bscA1 GLY 108 HA3 -0.09 0.20 0.66 -0.51 4.01 4.27 2bscA1 TRP 109 H 0.31 0.61 0.33 -0.55 7.97 8.67 2bscA1 TRP 109 HA 0.09 0.11 0.56 -0.75 4.62 4.62 2bscA1 TRP 109 HB2 0.10 -0.01 0.10 -0.04 3.23 3.37 2bscA1 TRP 109 HB3 0.17 0.02 -0.18 -0.04 3.23 3.21 2bscA1 TRP 109 HD1 0.37 0.04 0.04 -0.04 7.22 7.64 2bscA1 TRP 109 HE1 0.21 -0.01 -0.04 -0.04 10.20 10.33 2bscA1 TRP 109 HE3 0.07 0.05 -0.13 -0.04 7.59 7.54 2bscA1 TRP 109 HZ2 0.07 0.16 -0.05 -0.04 7.44 7.57 2bscA1 TRP 109 HZ3 0.04 -0.04 -0.07 -0.04 7.13 7.02 2bscA1 TRP 109 HH2 0.03 -0.04 -0.05 -0.04 7.19 7.08 2bscA1 CYS 110 H 0.10 0.20 0.12 -0.55 8.50 8.37 2bscA1 CYS 110 HA -0.56 0.34 1.06 -0.75 4.58 4.67 2bscA1 CYS 110 HB2 -0.11 -0.08 0.00 -0.04 2.97 2.73 2bscA1 CYS 110 HB3 -0.25 0.19 -0.19 -0.04 2.97 2.68 2bscA1 VAL 111 H -0.63 0.57 0.04 -0.55 8.24 7.67 2bscA1 VAL 111 HA -0.46 0.03 0.46 -0.75 4.13 3.41 2bscA1 VAL 111 HB -0.69 0.01 -0.11 -0.04 2.12 1.30 2bscA1 VAL 111 HG13 -0.18 0.06 -0.31 -0.04 0.97 0.51 2bscA1 VAL 111 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.64 2bscA1 GLY 112 H 0.00 0.09 0.06 -0.55 8.43 8.04 2bscA1 GLY 112 HA2 -0.01 0.10 0.36 -0.51 4.01 3.95 2bscA1 GLY 112 HA3 0.01 0.00 0.31 -0.51 4.01 3.83 2bscA1 ALA 113 H -0.02 0.17 0.17 -0.55 8.40 8.18 2bscA1 ALA 113 HA -0.03 0.14 0.31 -0.75 4.34 4.01 2bscA1 ALA 113 HB3 -0.02 0.02 0.08 -0.04 1.41 1.46 2bscA1 ASN 114 H 0.00 -0.02 -0.33 -0.55 8.53 7.64 2bscA1 ASN 114 HA 0.01 0.28 0.91 -0.75 4.76 5.20 2bscA1 ASN 114 HB2 0.00 -0.00 -0.10 -0.04 2.88 2.74 2bscA1 ASN 114 HB3 0.01 -0.03 0.06 -0.04 2.79 2.78 2bscA1 ASN 114 HD21 0.01 0.00 0.06 -0.04 7.03 7.06 2bscA1 ASN 114 HD22 0.01 -0.03 0.06 -0.04 7.74 7.74 2bscA1 THR 115 H 0.00 0.38 -0.18 -0.55 8.28 7.94 2bscA1 THR 115 HA 0.03 0.24 0.86 -0.75 4.39 4.77 2bscA1 THR 115 HB 0.05 0.06 0.18 -0.04 4.32 4.57 2bscA1 THR 115 HG23 0.03 -0.02 -0.19 -0.04 1.22 1.00 2bscA1 ALA 116 H 0.04 0.22 0.24 -0.55 8.40 8.35 2bscA1 ALA 116 HA -0.05 0.28 1.13 -0.75 4.34 4.96 2bscA1 ALA 116 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 2bscA1 SER 117 H -0.24 0.84 0.42 -0.55 8.46 8.93 2bscA1 SER 117 HA 0.04 0.07 0.51 -0.75 4.49 4.36 2bscA1 SER 117 HB2 0.25 0.03 -0.17 -0.04 3.95 4.02 2bscA1 SER 117 HB3 0.35 0.03 -0.02 -0.04 3.93 4.25 2bscA1 THR 118 H 0.19 0.22 0.26 -0.55 8.28 8.41 2bscA1 THR 118 HA 0.06 0.18 1.16 -0.75 4.39 5.05 2bscA1 THR 118 HB 0.11 0.02 0.19 -0.04 4.32 4.61 2bscA1 THR 118 HG23 0.10 -0.03 -0.17 -0.04 1.22 1.08 2bscA1 GLN 119 H 0.29 0.63 0.39 -0.55 8.47 9.24 2bscA1 GLN 119 HA 0.41 0.11 0.94 -0.75 4.36 5.06 2bscA1 GLN 119 HB2 0.45 0.02 -0.08 -0.04 2.15 2.49 2bscA1 GLN 119 HB3 0.53 -0.05 0.09 -0.04 2.02 2.55 2bscA1 GLN 119 HG2 0.34 -0.00 -0.13 -0.04 2.40 2.57 2bscA1 GLN 119 HG3 0.57 0.09 -0.26 -0.04 2.39 2.75 2bscA1 GLN 119 HE21 0.10 -0.16 -0.00 -0.04 6.97 6.87 2bscA1 GLN 119 HE22 0.31 0.48 0.02 -0.04 7.69 8.46 2bscA1 GLY 120 H 0.16 0.04 0.14 -0.55 8.43 8.23 2bscA1 GLY 120 HA2 0.16 0.08 0.77 -0.51 4.01 4.51 2bscA1 GLY 120 HA3 0.06 -0.04 0.43 -0.51 4.01 3.95 2bscA1 LEU 121 H 0.05 0.52 0.24 -0.55 8.37 8.64 2bscA1 LEU 121 HA 0.05 0.08 0.36 -0.75 4.35 4.09 2bscA1 LEU 121 HB2 0.22 0.07 0.02 -0.04 1.64 1.92 2bscA1 LEU 121 HB3 0.33 0.10 -0.14 -0.04 1.64 1.89 2bscA1 LEU 121 HG 0.26 -0.11 -0.25 -0.04 1.64 1.50 2bscA1 LEU 121 HD13 0.43 -0.01 -0.39 -0.04 0.93 0.92 2bscA1 LEU 121 HD23 0.48 0.01 -0.20 -0.04 0.89 1.14 2bscA1 SER 122 H 0.03 0.61 0.14 -0.55 8.46 8.69 2bscA1 SER 122 HA -0.01 0.22 0.78 -0.75 4.49 4.73 2bscA1 SER 122 HB2 -0.29 -0.03 0.01 -0.04 3.95 3.59 2bscA1 SER 122 HB3 -0.31 0.18 -0.16 -0.04 3.93 3.60 2bscA1 VAL 123 H 0.11 0.65 0.36 -0.55 8.24 8.81 2bscA1 VAL 123 HA -0.01 0.32 0.97 -0.75 4.13 4.66 2bscA1 VAL 123 HB -0.20 -0.09 0.04 -0.04 2.12 1.83 2bscA1 VAL 123 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.68 2bscA1 VAL 123 HG23 -1.15 -0.02 -0.23 -0.04 0.95 -0.49 2bscA1 ARG 124 H 0.17 0.67 0.33 -0.55 8.46 9.07 2bscA1 ARG 124 HA 0.05 0.23 0.97 -0.75 4.34 4.84 2bscA1 ARG 124 HB2 0.04 -0.06 -0.23 -0.04 1.90 1.61 2bscA1 ARG 124 HB3 0.09 -0.06 -0.04 -0.04 1.80 1.74 2bscA1 ARG 124 HG2 -0.13 0.07 -0.20 -0.04 1.67 1.37 2bscA1 ARG 124 HG3 -0.27 0.04 -0.05 -0.04 1.67 1.35 2bscA1 ARG 124 HD2 -0.44 0.20 -0.19 -0.04 3.22 2.76 2bscA1 ARG 124 HD3 -0.66 -0.12 -0.10 -0.04 3.22 2.29 2bscA1 VAL 125 H 0.02 0.69 0.31 -0.55 8.24 8.71 2bscA1 VAL 125 HA 0.27 0.25 0.99 -0.75 4.13 4.89 2bscA1 VAL 125 HB 0.09 0.02 0.04 -0.04 2.12 2.23 2bscA1 VAL 125 HG13 0.07 -0.04 -0.28 -0.04 0.97 0.69 2bscA1 VAL 125 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 2bscA1 THR 126 H 0.16 0.44 0.29 -0.55 8.28 8.62 2bscA1 THR 126 HA -0.12 0.20 0.79 -0.75 4.39 4.50 2bscA1 THR 126 HB 0.00 0.14 -0.04 -0.04 4.32 4.37 2bscA1 THR 126 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.96 2bscA1 PRO 127 HA -0.06 0.22 0.57 -0.51 4.44 4.67 2bscA1 PRO 127 HB2 -0.46 -0.03 -0.01 -0.04 2.28 1.73 2bscA1 PRO 127 HB3 -0.31 0.04 0.02 -0.04 2.02 1.72 2bscA1 PRO 127 HG2 -0.81 0.04 -0.01 -0.04 2.03 1.21 2bscA1 PRO 127 HG3 -0.75 0.06 -0.04 -0.04 2.03 1.25 2bscA1 PRO 127 HD2 -0.25 0.10 0.10 -0.04 3.68 3.59 2bscA1 PRO 127 HD3 -0.37 0.20 0.10 -0.04 3.65 3.54 2bscA1 VAL 128 H -0.09 0.48 0.24 -0.55 8.24 8.33 2bscA1 VAL 128 HA -0.16 0.23 0.79 -0.75 4.13 4.24 2bscA1 VAL 128 HB -0.04 -0.15 -0.22 -0.04 2.12 1.66 2bscA1 VAL 128 HG13 -0.05 -0.00 -0.41 -0.04 0.97 0.48 2bscA1 VAL 128 HG23 -0.03 0.03 -0.36 -0.04 0.95 0.54 2bscA1 ILE 129 H -0.26 0.57 0.14 -0.55 8.25 8.16 2bscA1 ILE 129 HA -0.20 0.22 0.84 -0.75 4.18 4.29 2bscA1 ILE 129 HB 0.10 -0.05 0.02 -0.04 1.89 1.92 2bscA1 ILE 129 HG12 -0.24 -0.02 -0.13 -0.04 1.49 1.06 2bscA1 ILE 129 HG13 0.04 0.04 -0.10 -0.04 1.21 1.15 2bscA1 ILE 129 HG23 -0.07 0.02 -0.27 -0.04 0.93 0.57 2bscA1 ILE 129 HD13 -0.77 0.01 -0.10 -0.04 0.88 -0.02 2bscA1 LEU 130 H -0.05 0.74 0.28 -0.55 8.37 8.80 2bscA1 LEU 130 HA 0.01 0.07 0.69 -0.75 4.35 4.36 2bscA1 LEU 130 HB2 0.01 0.16 -0.03 -0.04 1.64 1.73 2bscA1 LEU 130 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 2bscA1 LEU 130 HG -0.02 0.02 -0.31 -0.04 1.64 1.28 2bscA1 LEU 130 HD13 -0.01 0.01 -0.29 -0.04 0.93 0.60 2bscA1 LEU 130 HD23 -0.02 -0.01 -0.27 -0.04 0.89 0.55 2bscA1 LYS 131 H 0.03 0.26 0.30 -0.55 8.42 8.46 2bscA1 LYS 131 HA 0.07 0.15 0.77 -0.75 4.32 4.56 2bscA1 LYS 131 HB2 0.09 -0.12 -0.11 -0.04 1.87 1.68 2bscA1 LYS 131 HB3 0.08 0.01 -0.04 -0.04 1.79 1.80 2bscA1 LYS 131 HG2 0.04 0.13 -0.29 -0.04 1.46 1.30 2bscA1 LYS 131 HG3 0.04 -0.10 -0.10 -0.04 1.46 1.27 2bscA1 LYS 131 HD2 0.04 -0.08 0.04 -0.04 1.69 1.65 2bscA1 LYS 131 HD3 0.05 0.24 0.27 -0.04 1.68 2.19 2bscA1 LYS 131 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2bscA1 LYS 131 HE3 0.02 -0.10 -0.02 -0.04 2.99 2.85 2bscA1 ARG 132 H 0.12 0.18 0.12 -0.55 8.46 8.32 2bscA1 ARG 132 HA 0.46 0.17 0.80 -0.75 4.34 5.02 2bscA1 ARG 132 HB2 0.19 0.03 -0.07 -0.04 1.90 2.01 2bscA1 ARG 132 HB3 0.13 -0.03 0.07 -0.04 1.80 1.92 2bscA1 ARG 132 HG2 0.12 -0.03 -0.17 -0.04 1.67 1.56 2bscA1 ARG 132 HG3 0.28 0.05 0.01 -0.04 1.67 1.97 2bscA1 ARG 132 HD2 0.10 -0.03 -0.03 -0.04 3.22 3.22 2bscA1 ARG 132 HD3 0.10 -0.01 -0.02 -0.04 3.22 3.25 2bscA1 ASN 133 H 0.14 0.25 0.02 -0.55 8.53 8.39 2bscA1 ASN 133 HA 0.04 0.24 0.84 -0.75 4.76 5.13 2bscA1 ASN 133 HB2 -0.03 -0.02 0.10 -0.04 2.88 2.88 2bscA1 ASN 133 HB3 0.00 -0.02 -0.09 -0.04 2.79 2.65 2bscA1 ASN 133 HD21 -0.34 0.36 0.21 -0.04 7.03 7.22 2bscA1 ASN 133 HD22 -0.13 -0.12 0.08 -0.04 7.74 7.53 2bscA1 ARG 137 HA 0.11 0.31 0.46 -0.75 4.34 4.47 2bscA1 ARG 137 HB2 -0.05 -0.10 0.07 -0.04 1.90 1.78 2bscA1 ARG 137 HB3 0.01 -0.06 -0.07 -0.04 1.80 1.64 2bscA1 ARG 137 HG2 0.08 0.05 0.04 -0.04 1.67 1.80 2bscA1 ARG 137 HG3 0.03 -0.01 0.08 -0.04 1.67 1.74 2bscA1 ARG 137 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.16 2bscA1 ARG 137 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 2bscA1 TYR 138 H 0.28 0.57 0.32 -0.55 8.29 8.91 2bscA1 TYR 138 HA 0.03 0.11 0.95 -0.75 4.56 4.89 2bscA1 TYR 138 HB2 0.04 -0.06 0.08 -0.04 3.06 3.07 2bscA1 TYR 138 HB3 0.03 -0.07 -0.02 -0.04 2.98 2.88 2bscA1 TYR 138 HD2 0.06 0.00 -0.07 -0.04 7.15 7.10 2bscA1 TYR 138 HE2 0.12 0.09 -0.01 -0.04 6.85 7.00 2bscA1 SER 139 H 0.07 0.17 0.17 -0.55 8.46 8.32 2bscA1 SER 139 HA 0.08 0.36 1.23 -0.75 4.49 5.41 2bscA1 SER 139 HB2 0.01 -0.06 0.09 -0.04 3.95 3.96 2bscA1 SER 139 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 2bscA1 VAL 140 H -0.15 0.62 0.36 -0.55 8.24 8.52 2bscA1 VAL 140 HA -0.13 0.10 0.89 -0.75 4.13 4.24 2bscA1 VAL 140 HB -0.92 0.01 0.06 -0.04 2.12 1.22 2bscA1 VAL 140 HG13 -0.27 0.07 -0.10 -0.04 0.97 0.63 2bscA1 VAL 140 HG23 -0.17 -0.01 -0.23 -0.04 0.95 0.49 2bscA1 GLN 141 H -0.10 0.12 0.09 -0.55 8.47 8.03 2bscA1 GLN 141 HA -0.07 0.12 0.77 -0.75 4.36 4.43 2bscA1 GLN 141 HB2 -0.05 0.06 0.02 -0.04 2.15 2.14 2bscA1 GLN 141 HB3 -0.03 -0.06 0.14 -0.04 2.02 2.03 2bscA1 GLN 141 HG2 -0.04 -0.00 -0.04 -0.04 2.40 2.27 2bscA1 GLN 141 HG3 -0.02 0.00 -0.00 -0.04 2.39 2.32 2bscA1 GLN 141 HE21 -0.02 0.02 -0.19 -0.04 6.97 6.74 2bscA1 GLN 141 HE22 -0.03 0.03 -0.27 -0.04 7.69 7.38 2bscA1 LYS 142 H -0.03 0.04 0.14 -0.55 8.42 8.01 2bscA1 LYS 142 HA -0.03 0.44 0.43 -0.75 4.32 4.41 2bscA1 LYS 142 HB2 -0.01 -0.05 0.16 -0.04 1.87 1.93 2bscA1 LYS 142 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.78 2bscA1 LYS 142 HG2 -0.01 -0.06 -0.23 -0.04 1.46 1.12 2bscA1 LYS 142 HG3 0.01 0.21 -0.10 -0.04 1.46 1.53 2bscA1 LYS 142 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2bscA1 LYS 142 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 2bscA1 LYS 142 HE2 -0.00 -0.04 -0.17 -0.04 2.99 2.75 2bscA1 LYS 142 HE3 0.02 0.04 -0.18 -0.04 2.99 2.82 2bscA1 THR 143 H -0.03 0.43 0.29 -0.55 8.28 8.43 2bscA1 THR 143 HA -0.03 0.11 0.96 -0.75 4.39 4.68 2bscA1 THR 143 HB -0.04 -0.04 0.02 -0.04 4.32 4.22 2bscA1 THR 143 HG23 -0.03 0.06 -0.06 -0.04 1.22 1.14 2bscA1 SER 144 H -0.02 0.15 0.15 -0.55 8.46 8.19 2bscA1 SER 144 HA -0.01 0.06 0.62 -0.75 4.49 4.42 2bscA1 SER 144 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 2bscA1 SER 144 HB3 -0.02 0.02 0.11 -0.04 3.93 4.00 2bscA1 ILE 145 H 0.02 0.63 0.46 -0.55 8.25 8.82 2bscA1 ILE 145 HA -0.06 0.17 0.81 -0.75 4.18 4.35 2bscA1 ILE 145 HB 0.08 0.01 0.01 -0.04 1.89 1.96 2bscA1 ILE 145 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.35 2bscA1 ILE 145 HG13 0.03 -0.00 -0.12 -0.04 1.21 1.07 2bscA1 ILE 145 HG23 -0.08 -0.00 -0.24 -0.04 0.93 0.56 2bscA1 ILE 145 HD13 0.06 -0.00 -0.25 -0.04 0.88 0.64 2bscA1 GLY 146 H 0.06 0.32 0.33 -0.55 8.43 8.59 2bscA1 GLY 146 HA2 -0.07 -0.01 0.35 -0.51 4.01 3.77 2bscA1 GLY 146 HA3 -0.09 0.33 0.76 -0.51 4.01 4.50 2bscA1 SER 147 H -0.05 0.61 0.38 -0.55 8.46 8.86 2bscA1 SER 147 HA 0.28 0.16 0.99 -0.75 4.49 5.16 2bscA1 SER 147 HB2 0.21 -0.07 -0.09 -0.04 3.95 3.96 2bscA1 SER 147 HB3 0.23 0.16 0.10 -0.04 3.93 4.38 2bscA1 ILE 148 H 0.41 0.61 0.38 -0.55 8.25 9.10 2bscA1 ILE 148 HA 0.53 0.25 1.00 -0.75 4.18 5.21 2bscA1 ILE 148 HB 0.66 -0.04 0.04 -0.04 1.89 2.51 2bscA1 ILE 148 HG12 0.28 0.04 0.05 -0.04 1.49 1.82 2bscA1 ILE 148 HG13 0.33 -0.04 -0.35 -0.04 1.21 1.11 2bscA1 ILE 148 HG23 0.43 0.02 -0.18 -0.04 0.93 1.16 2bscA1 ILE 148 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.84 2bscA1 ARG 149 H 0.36 0.54 0.30 -0.55 8.46 9.10 2bscA1 ARG 149 HA 0.25 0.39 1.13 -0.75 4.34 5.35 2bscA1 ARG 149 HB2 -0.17 0.06 -0.04 -0.04 1.90 1.71 2bscA1 ARG 149 HB3 -0.13 -0.09 -0.13 -0.04 1.80 1.41 2bscA1 ARG 149 HG2 -0.60 -0.05 -0.03 -0.04 1.67 0.95 2bscA1 ARG 149 HG3 -0.29 0.02 -0.16 -0.04 1.67 1.20 2bscA1 ARG 149 HD2 -0.59 0.05 -0.08 -0.04 3.22 2.56 2bscA1 ARG 149 HD3 -1.66 -0.04 -0.11 -0.04 3.22 1.37 2bscA1 MET 150 H -0.15 0.50 0.30 -0.55 8.47 8.56 2bscA1 MET 150 HA -0.24 0.14 0.62 -0.75 4.52 4.28 2bscA1 MET 150 HB2 -0.66 -0.02 0.00 -0.04 2.15 1.43 2bscA1 MET 150 HB3 -2.09 -0.01 0.07 -0.04 2.03 -0.04 2bscA1 MET 150 HG2 -0.99 0.08 0.10 -0.04 2.63 1.78 2bscA1 MET 150 HG3 -0.34 -0.06 0.22 -0.04 2.56 2.34 2bscA1 MET 150 HE3 -0.64 0.00 -0.13 -0.04 2.10 1.29 2bscA1 ARG 151 H -0.07 0.64 0.11 -0.55 8.46 8.59 2bscA1 ARG 151 HA -0.10 0.22 0.87 -0.75 4.34 4.56 2bscA1 ARG 151 HB2 -0.05 0.00 -0.23 -0.04 1.90 1.58 2bscA1 ARG 151 HB3 -0.01 -0.14 -0.10 -0.04 1.80 1.51 2bscA1 ARG 151 HG2 -0.02 0.14 -0.23 -0.04 1.67 1.52 2bscA1 ARG 151 HG3 -0.08 0.01 -0.05 -0.04 1.67 1.52 2bscA1 ARG 151 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.03 2bscA1 ARG 151 HD3 -0.04 -0.03 -0.12 -0.04 3.22 2.98 2bscA1 PRO 152 HA -0.22 0.27 0.68 -0.51 4.44 4.66 2bscA1 PRO 152 HB2 -0.16 0.11 -0.19 -0.04 2.28 1.99 2bscA1 PRO 152 HB3 -0.41 0.02 -0.18 -0.04 2.02 1.41 2bscA1 PRO 152 HG2 -0.01 -0.09 -0.18 -0.04 2.03 1.70 2bscA1 PRO 152 HG3 0.03 0.05 -0.18 -0.04 2.03 1.88 2bscA1 PRO 152 HD2 -0.09 0.07 0.11 -0.04 3.68 3.73 2bscA1 PRO 152 HD3 -0.12 0.25 -0.25 -0.04 3.65 3.50 2bscA1 TYR 153 H -0.49 0.51 0.27 -0.55 8.29 8.03 2bscA1 TYR 153 HA -0.15 0.11 0.55 -0.75 4.56 4.32 2bscA1 TYR 153 HB2 -0.11 -0.14 0.15 -0.04 3.06 2.91 2bscA1 TYR 153 HB3 -0.12 0.17 -0.18 -0.04 2.98 2.80 2bscA1 TYR 153 HD2 -0.13 0.05 -0.19 -0.04 7.15 6.84 2bscA1 TYR 153 HE2 -0.11 -0.03 -0.27 -0.04 6.85 6.39 2bscA1 ASN 154 H 0.10 0.17 0.15 -0.55 8.53 8.40 2bscA1 ASN 154 HA -0.01 0.03 0.34 -0.75 4.76 4.37 2bscA1 ASN 154 HB2 -0.06 -0.04 -0.16 -0.04 2.88 2.59 2bscA1 ASN 154 HB3 -0.31 0.19 0.11 -0.04 2.79 2.74 2bscA1 ASN 154 HD21 -0.09 -0.03 0.06 -0.04 7.03 6.93 2bscA1 ASN 154 HD22 -0.18 0.10 0.08 -0.04 7.74 7.69 2bscA1 GLY 155 H -0.09 0.04 -0.34 -0.55 8.43 7.50 2bscA1 GLY 155 HA2 -0.08 -0.02 0.25 -0.51 4.01 3.65 2bscA1 GLY 155 HA3 -0.10 0.15 0.64 -0.51 4.01 4.20 2bscA1 SER 156 H -0.31 0.38 -0.35 -0.55 8.46 7.64 2bscA1 SER 156 HA -0.28 0.08 0.46 -0.75 4.49 3.99 2bscA1 SER 156 HB2 -0.79 0.02 0.21 -0.04 3.95 3.36 2bscA1 SER 156 HB3 -1.67 0.01 0.07 -0.04 3.93 2.30 2bscA1 SER 157 H 0.01 0.20 0.15 -0.55 8.46 8.28 2bscA1 SER 157 HA -0.04 0.22 1.03 -0.75 4.49 4.95 2bscA1 SER 157 HB2 -0.01 0.13 -0.05 -0.04 3.95 3.98 2bscA1 SER 157 HB3 0.04 0.03 0.10 -0.04 3.93 4.07 2bscA1 ALA 158 H 0.00 0.20 0.13 -0.55 8.40 8.19 2bscA1 ALA 158 HA 0.07 0.08 0.35 -0.75 4.34 4.09 2bscA1 ALA 158 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2bscA1 GLY 159 H 0.03 -0.11 -0.47 -0.55 8.43 7.34 2bscA1 GLY 159 HA2 0.02 -0.01 0.22 -0.51 4.01 3.74 2bscA1 GLY 159 HA3 0.04 0.04 0.22 -0.51 4.01 3.80 2bscA1 SER 160 H 0.03 0.13 0.09 -0.55 8.46 8.17 2bscA1 SER 160 HA 0.02 0.15 0.81 -0.75 4.49 4.71 2bscA1 SER 160 HB2 0.02 -0.01 0.15 -0.04 3.95 4.08 2bscA1 SER 160 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 2bscA1 VAL 161 H 0.04 0.48 -0.15 -0.55 8.24 8.06 2bscA1 VAL 161 HA 0.11 0.06 0.77 -0.75 4.13 4.31 2bscA1 VAL 161 HB 0.10 0.15 -0.11 -0.04 2.12 2.22 2bscA1 VAL 161 HG13 0.39 -0.00 -0.11 -0.04 0.97 1.20 2bscA1 VAL 161 HG23 0.07 -0.04 -0.35 -0.04 0.95 0.59 2bscA1 GLN 162 H 0.08 0.11 0.14 -0.55 8.47 8.25 2bscA1 GLN 162 HA -0.07 0.02 0.55 -0.75 4.36 4.11 2bscA1 GLN 162 HB2 -0.29 -0.00 0.14 -0.04 2.15 1.96 2bscA1 GLN 162 HB3 -1.12 -0.00 0.13 -0.04 2.02 0.99 2bscA1 GLN 162 HG2 -0.45 0.09 -0.13 -0.04 2.40 1.87 2bscA1 GLN 162 HG3 -0.22 -0.06 0.10 -0.04 2.39 2.17 2bscA1 GLN 162 HE21 -0.22 -0.18 0.02 -0.04 6.97 6.55 2bscA1 GLN 162 HE22 -0.43 0.45 0.08 -0.04 7.69 7.74 2bscA1 THR 163 H 0.01 0.09 0.26 -0.55 8.28 8.09 2bscA1 THR 163 HA 0.19 0.18 0.74 -0.75 4.39 4.75 2bscA1 THR 163 HB -0.07 0.04 0.13 -0.04 4.32 4.38 2bscA1 THR 163 HG23 -0.03 0.04 0.03 -0.04 1.22 1.22 2bscA1 THR 164 H 0.02 0.02 0.08 -0.55 8.28 7.86 2bscA1 THR 164 HA 0.25 0.38 1.25 -0.75 4.39 5.51 2bscA1 THR 164 HB 0.07 -0.05 0.03 -0.04 4.32 4.33 2bscA1 THR 164 HG23 0.28 0.02 -0.16 -0.04 1.22 1.32 2bscA1 VAL 165 H 0.19 0.63 0.41 -0.55 8.24 8.93 2bscA1 VAL 165 HA -0.10 0.12 0.93 -0.75 4.13 4.32 2bscA1 VAL 165 HB -0.23 0.16 0.13 -0.04 2.12 2.13 2bscA1 VAL 165 HG13 -0.01 -0.04 -0.26 -0.04 0.97 0.62 2bscA1 VAL 165 HG23 0.04 0.00 -0.06 -0.04 0.95 0.88 2bscA1 ASN 166 H -0.28 0.95 0.45 -0.55 8.53 9.11 2bscA1 ASN 166 HA -0.21 0.21 1.19 -0.75 4.76 5.19 2bscA1 ASN 166 HB2 -0.15 -0.04 0.12 -0.04 2.88 2.77 2bscA1 ASN 166 HB3 -0.09 0.01 0.14 -0.04 2.79 2.81 2bscA1 ASN 166 HD21 -0.03 -0.03 -0.09 -0.04 7.03 6.85 2bscA1 ASN 166 HD22 -0.07 -0.02 -0.05 -0.04 7.74 7.56 2bscA1 PHE 167 H -0.01 0.56 0.42 -0.55 8.34 8.75 2bscA1 PHE 167 HA -0.09 0.33 1.10 -0.75 4.62 5.21 2bscA1 PHE 167 HB2 -0.02 -0.10 -0.01 -0.04 3.15 2.99 2bscA1 PHE 167 HB3 -0.01 0.05 -0.08 -0.04 3.06 2.97 2bscA1 PHE 167 HD2 -0.08 0.01 -0.24 -0.04 7.28 6.93 2bscA1 PHE 167 HE2 -0.00 -0.04 -0.22 -0.04 7.38 7.08 2bscA1 PHE 167 HZ 0.13 -0.02 -0.22 -0.04 7.32 7.17 2bscA1 SER 168 H 0.07 0.78 0.38 -0.55 8.46 9.14 2bscA1 SER 168 HA 0.03 0.14 1.02 -0.75 4.49 4.92 2bscA1 SER 168 HB2 0.01 -0.03 -0.08 -0.04 3.95 3.81 2bscA1 SER 168 HB3 0.01 0.06 -0.19 -0.04 3.93 3.76 2bscA1 LEU 169 H 0.02 0.83 0.30 -0.55 8.37 8.98 2bscA1 LEU 169 HA 0.09 0.06 0.65 -0.75 4.35 4.40 2bscA1 LEU 169 HB2 0.04 -0.04 0.02 -0.04 1.64 1.62 2bscA1 LEU 169 HB3 -0.01 -0.07 0.15 -0.04 1.64 1.67 2bscA1 LEU 169 HG 0.04 0.33 -0.23 -0.04 1.64 1.74 2bscA1 LEU 169 HD13 0.22 -0.01 -0.10 -0.04 0.93 1.00 2bscA1 LEU 169 HD23 -0.07 -0.02 -0.14 -0.04 0.89 0.62 2bscA1 ASN 170 H 0.11 0.58 0.25 -0.55 8.53 8.93 2bscA1 ASN 170 HA 0.05 -0.04 0.47 -0.75 4.76 4.48 2bscA1 ASN 170 HB2 0.13 0.33 -0.12 -0.04 2.88 3.19 2bscA1 ASN 170 HB3 0.11 -0.01 -0.18 -0.04 2.79 2.66 2bscA1 ASN 170 HD21 0.08 -0.15 -0.04 -0.04 7.03 6.89 2bscA1 ASN 170 HD22 0.11 0.69 -0.10 -0.04 7.74 8.40 2bscA1 PRO 171 HA -0.11 0.23 0.33 -0.51 4.44 4.38 2bscA1 PRO 171 HB2 0.03 -0.08 0.11 -0.04 2.28 2.29 2bscA1 PRO 171 HB3 -0.02 0.13 0.20 -0.04 2.02 2.28 2bscA1 PRO 171 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 2bscA1 PRO 171 HG3 -0.02 -0.14 0.12 -0.04 2.03 1.95 2bscA1 PRO 171 HD2 0.04 0.02 0.22 -0.04 3.68 3.92 2bscA1 PRO 171 HD3 0.02 0.11 0.22 -0.04 3.65 3.95 2bscA1 PHE 172 H -0.21 0.33 0.34 -0.55 8.34 8.25 2bscA1 PHE 172 HA 0.09 0.10 0.60 -0.75 4.62 4.66 2bscA1 PHE 172 HB2 0.33 0.11 0.12 -0.04 3.15 3.66 2bscA1 PHE 172 HB3 0.17 0.09 -0.14 -0.04 3.06 3.14 2bscA1 PHE 172 HD2 0.05 0.08 -0.44 -0.04 7.28 6.92 2bscA1 PHE 172 HE2 -0.07 -0.03 -0.16 -0.04 7.38 7.08 2bscA1 PHE 172 HZ -0.09 -0.02 -0.13 -0.04 7.32 7.04 2bscA1 THR 173 H 0.32 0.70 0.34 -0.55 8.28 9.08 2bscA1 THR 173 HA 0.25 0.28 1.11 -0.75 4.39 5.27 2bscA1 THR 173 HB 0.10 -0.03 0.03 -0.04 4.32 4.37 2bscA1 THR 173 HG23 0.10 -0.01 -0.21 -0.04 1.22 1.06 2bscA1 LEU 174 H 0.24 0.69 0.39 -0.55 8.37 9.14 2bscA1 LEU 174 HA 0.09 0.20 1.06 -0.75 4.35 4.96 2bscA1 LEU 174 HB2 0.09 -0.07 0.16 -0.04 1.64 1.78 2bscA1 LEU 174 HB3 -0.53 0.08 0.05 -0.04 1.64 1.21 2bscA1 LEU 174 HG 0.25 0.00 -0.12 -0.04 1.64 1.73 2bscA1 LEU 174 HD13 -0.45 -0.02 -0.10 -0.04 0.93 0.32 2bscA1 LEU 174 HD23 -0.55 0.02 -0.11 -0.04 0.89 0.21 2bscA1 ASN 175 H 0.29 0.67 0.28 -0.55 8.53 9.22 2bscA1 ASN 175 HA 0.19 0.10 0.63 -0.75 4.76 4.92 2bscA1 ASN 175 HB2 0.18 -0.13 0.07 -0.04 2.88 2.96 2bscA1 ASN 175 HB3 0.12 0.00 0.06 -0.04 2.79 2.93 2bscA1 ASN 175 HD21 0.04 -0.05 -0.21 -0.04 7.03 6.77 2bscA1 ASN 175 HD22 0.09 -0.07 -0.34 -0.04 7.74 7.39