============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 6 1.000 5.562 -15.766 -8.927 -99.200 -91.000 PHE 27 1.000 -13.254 -5.236 -13.257 -99.200 -91.000 PHE 67 1.000 -11.517 -15.302 1.288 -99.200 -91.000 TYR 80 0.840 -17.842 -14.456 -9.012 -99.200 -91.000 PHE 88 1.000 1.208 -26.215 -15.671 -99.200 -91.000 TRP 93 1.040 -12.207 -27.689 -10.393 -99.200 -91.000 TRP6 93 1.020 -12.465 -27.966 -12.784 -99.200 -91.000 HIS 108 0.900 -2.418 -13.830 -18.883 -99.200 -91.000 PHE 113 1.000 -10.251 -8.295 -10.619 -99.200 -91.000 PHE 117 1.000 -10.897 -4.730 -8.329 -99.200 -91.000 TYR 120 0.840 -0.553 -6.779 -17.178 -99.200 -91.000 PHE 132 1.000 -8.513 -6.990 -4.776 -99.200 -91.000 TYR 142 0.840 -9.380 -7.199 3.544 -99.200 -91.000 TYR 145 0.840 -3.186 -5.040 -4.316 -99.200 -91.000 HIS 152 0.900 -1.363 -18.576 4.302 -99.200 -91.000 TYR 155 0.840 -8.685 -18.198 6.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsyA1 MET 1 HA -0.06 -0.09 0.21 -0.75 4.52 3.82 2jsyA1 MET 1 HB2 -0.03 0.01 0.02 -0.04 2.15 2.11 2jsyA1 MET 1 HB3 -0.04 -0.04 -0.19 -0.04 2.03 1.72 2jsyA1 MET 1 HG2 -0.06 -0.05 0.01 -0.04 2.63 2.49 2jsyA1 MET 1 HG3 -0.03 0.04 0.00 -0.04 2.56 2.53 2jsyA1 MET 1 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.02 2jsyA1 ALA 2 H -0.13 0.17 -0.16 -0.55 8.40 7.74 2jsyA1 ALA 2 HA -0.13 0.21 0.69 -0.75 4.34 4.36 2jsyA1 ALA 2 HB3 -0.72 -0.04 0.12 -0.04 1.41 0.72 2jsyA1 GLU 3 H -0.06 0.52 0.04 -0.55 8.60 8.55 2jsyA1 GLU 3 HA -0.06 0.07 0.37 -0.75 4.29 3.91 2jsyA1 GLU 3 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.09 2jsyA1 GLU 3 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 2jsyA1 GLU 3 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 2jsyA1 GLU 3 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.30 2jsyA1 ILE 4 H 0.00 0.50 0.25 -0.55 8.25 8.45 2jsyA1 ILE 4 HA 0.03 0.23 0.79 -0.75 4.18 4.47 2jsyA1 ILE 4 HB 0.08 0.02 0.03 -0.04 1.89 1.98 2jsyA1 ILE 4 HG12 0.04 0.03 -0.14 -0.04 1.49 1.38 2jsyA1 ILE 4 HG13 0.09 -0.04 -0.40 -0.04 1.21 0.82 2jsyA1 ILE 4 HG23 0.08 -0.00 -0.39 -0.04 0.93 0.58 2jsyA1 ILE 4 HD13 0.13 -0.03 -0.09 -0.04 0.88 0.85 2jsyA1 THR 5 H 0.05 0.36 0.15 -0.55 8.28 8.29 2jsyA1 THR 5 HA 0.06 0.22 0.91 -0.75 4.39 4.83 2jsyA1 THR 5 HB 0.02 -0.07 0.20 -0.04 4.32 4.43 2jsyA1 THR 5 HG23 0.03 -0.04 -0.34 -0.04 1.22 0.83 2jsyA1 PHE 6 H 0.16 0.91 0.23 -0.55 8.34 9.08 2jsyA1 PHE 6 HA 0.01 -0.09 0.73 -0.75 4.62 4.51 2jsyA1 PHE 6 HB2 0.01 0.02 -0.08 -0.04 3.15 3.05 2jsyA1 PHE 6 HB3 0.00 0.11 0.08 -0.04 3.06 3.21 2jsyA1 PHE 6 HD2 0.01 0.03 -0.12 -0.04 7.28 7.16 2jsyA1 PHE 6 HE2 0.00 0.01 -0.03 -0.04 7.38 7.33 2jsyA1 PHE 6 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.22 2jsyA1 LYS 7 H -0.30 0.06 0.10 -0.55 8.42 7.73 2jsyA1 LYS 7 HA -0.11 0.04 0.32 -0.75 4.32 3.82 2jsyA1 LYS 7 HB2 0.18 0.09 -0.23 -0.04 1.87 1.87 2jsyA1 LYS 7 HB3 0.03 0.07 0.23 -0.04 1.79 2.08 2jsyA1 LYS 7 HG2 -0.13 0.03 0.08 -0.04 1.46 1.40 2jsyA1 LYS 7 HG3 -0.37 -0.07 0.01 -0.04 1.46 0.99 2jsyA1 LYS 7 HD2 0.12 0.04 -0.00 -0.04 1.69 1.80 2jsyA1 LYS 7 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 2jsyA1 LYS 7 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.88 2jsyA1 LYS 7 HE3 0.20 -0.02 -0.02 -0.04 2.99 3.10 2jsyA1 GLY 8 H -0.01 -0.04 -0.29 -0.55 8.43 7.55 2jsyA1 GLY 8 HA2 0.00 -0.01 0.22 -0.51 4.01 3.71 2jsyA1 GLY 8 HA3 0.00 0.15 0.46 -0.51 4.01 4.11 2jsyA1 GLY 9 H 0.07 0.38 -0.37 -0.55 8.43 7.96 2jsyA1 GLY 9 HA2 0.03 0.20 0.86 -0.51 4.01 4.59 2jsyA1 GLY 9 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 2jsyA1 PRO 10 HA 0.03 0.13 0.71 -0.51 4.44 4.80 2jsyA1 PRO 10 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.19 2jsyA1 PRO 10 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2jsyA1 PRO 10 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2jsyA1 PRO 10 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 2jsyA1 PRO 10 HD2 0.01 0.10 0.24 -0.04 3.68 4.00 2jsyA1 PRO 10 HD3 0.02 0.21 0.10 -0.04 3.65 3.93 2jsyA1 VAL 11 H 0.02 0.78 0.40 -0.55 8.24 8.90 2jsyA1 VAL 11 HA -0.01 0.08 0.66 -0.75 4.13 4.11 2jsyA1 VAL 11 HB -0.04 -0.14 0.03 -0.04 2.12 1.93 2jsyA1 VAL 11 HG13 -0.01 0.04 -0.22 -0.04 0.97 0.73 2jsyA1 VAL 11 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.74 2jsyA1 THR 12 H -0.04 0.09 0.17 -0.55 8.28 7.95 2jsyA1 THR 12 HA -0.04 0.15 0.55 -0.75 4.39 4.29 2jsyA1 THR 12 HB -0.06 -0.09 0.07 -0.04 4.32 4.20 2jsyA1 THR 12 HG23 -0.05 0.09 0.08 -0.04 1.22 1.30 2jsyA1 LEU 13 H -0.07 0.25 0.29 -0.55 8.37 8.29 2jsyA1 LEU 13 HA -0.06 0.08 0.93 -0.75 4.35 4.54 2jsyA1 LEU 13 HB2 -0.12 0.13 0.21 -0.04 1.64 1.82 2jsyA1 LEU 13 HB3 -0.07 0.12 0.12 -0.04 1.64 1.77 2jsyA1 LEU 13 HG 0.02 0.15 -0.00 -0.04 1.64 1.77 2jsyA1 LEU 13 HD13 0.02 -0.04 -0.27 -0.04 0.93 0.60 2jsyA1 LEU 13 HD23 -0.21 -0.00 -0.20 -0.04 0.89 0.44 2jsyA1 VAL 14 H -0.05 0.58 0.19 -0.55 8.24 8.41 2jsyA1 VAL 14 HA -0.08 0.11 0.53 -0.75 4.13 3.93 2jsyA1 VAL 14 HB 0.04 -0.06 0.15 -0.04 2.12 2.21 2jsyA1 VAL 14 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 2jsyA1 VAL 14 HG23 -0.50 0.02 -0.17 -0.04 0.95 0.26 2jsyA1 GLY 15 H 0.03 0.06 0.17 -0.55 8.43 8.14 2jsyA1 GLY 15 HA2 0.00 0.17 0.54 -0.51 4.01 4.21 2jsyA1 GLY 15 HA3 0.03 0.19 0.39 -0.51 4.01 4.11 2jsyA1 GLN 16 H -0.04 0.02 -0.43 -0.55 8.47 7.48 2jsyA1 GLN 16 HA -0.14 0.06 0.26 -0.75 4.36 3.78 2jsyA1 GLN 16 HB2 -0.06 0.10 -0.11 -0.04 2.15 2.05 2jsyA1 GLN 16 HB3 -0.11 -0.12 0.14 -0.04 2.02 1.89 2jsyA1 GLN 16 HG2 -0.08 0.02 -0.03 -0.04 2.40 2.26 2jsyA1 GLN 16 HG3 -0.05 0.07 -0.18 -0.04 2.39 2.19 2jsyA1 GLN 16 HE21 -0.07 -0.01 0.04 -0.04 6.97 6.88 2jsyA1 GLN 16 HE22 -0.05 -0.02 -0.00 -0.04 7.69 7.58 2jsyA1 GLU 17 H -0.26 0.06 0.11 -0.55 8.60 7.96 2jsyA1 GLU 17 HA 0.10 0.05 0.32 -0.75 4.29 4.01 2jsyA1 GLU 17 HB2 -0.11 -0.13 0.13 -0.04 2.09 1.93 2jsyA1 GLU 17 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 2jsyA1 GLU 17 HG2 0.03 0.06 -0.11 -0.04 2.34 2.28 2jsyA1 GLU 17 HG3 0.02 -0.00 -0.06 -0.04 2.34 2.26 2jsyA1 VAL 18 H 0.23 0.13 0.32 -0.55 8.24 8.38 2jsyA1 VAL 18 HA -0.05 0.11 0.69 -0.75 4.13 4.12 2jsyA1 VAL 18 HB -0.08 -0.10 -0.11 -0.04 2.12 1.79 2jsyA1 VAL 18 HG13 -0.49 -0.00 0.10 -0.04 0.97 0.53 2jsyA1 VAL 18 HG23 -0.24 -0.01 0.09 -0.04 0.95 0.75 2jsyA1 LYS 19 H -0.03 0.24 0.16 -0.55 8.42 8.24 2jsyA1 LYS 19 HA 0.02 0.09 0.46 -0.75 4.32 4.13 2jsyA1 LYS 19 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.83 2jsyA1 LYS 19 HB3 0.02 0.15 -0.22 -0.04 1.79 1.69 2jsyA1 LYS 19 HG2 -0.01 -0.05 -0.07 -0.04 1.46 1.29 2jsyA1 LYS 19 HG3 -0.01 0.13 -0.22 -0.04 1.46 1.32 2jsyA1 LYS 19 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.57 2jsyA1 LYS 19 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 2jsyA1 LYS 19 HE2 0.01 -0.01 -0.13 -0.04 2.99 2.81 2jsyA1 LYS 19 HE3 0.00 0.17 -0.13 -0.04 2.99 2.99 2jsyA1 VAL 20 H -0.03 0.15 0.04 -0.55 8.24 7.85 2jsyA1 VAL 20 HA 0.03 0.05 0.17 -0.75 4.13 3.63 2jsyA1 VAL 20 HB -0.03 -0.06 -0.05 -0.04 2.12 1.95 2jsyA1 VAL 20 HG13 -0.00 0.01 -0.00 -0.04 0.97 0.94 2jsyA1 VAL 20 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 2jsyA1 GLY 21 H 0.03 0.69 0.28 -0.55 8.43 8.89 2jsyA1 GLY 21 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 2jsyA1 GLY 21 HA3 0.01 0.12 0.53 -0.51 4.01 4.17 2jsyA1 ASP 22 H -0.01 0.44 -0.29 -0.55 8.40 8.00 2jsyA1 ASP 22 HA -0.02 0.06 0.26 -0.75 4.63 4.18 2jsyA1 ASP 22 HB2 -0.03 -0.01 0.06 -0.04 2.71 2.68 2jsyA1 ASP 22 HB3 -0.07 0.00 0.18 -0.04 2.70 2.77 2jsyA1 GLN 23 H -0.01 -0.09 -0.36 -0.55 8.47 7.46 2jsyA1 GLN 23 HA 0.01 -0.17 0.30 -0.75 4.36 3.75 2jsyA1 GLN 23 HB2 -0.00 0.10 -0.17 -0.04 2.15 2.04 2jsyA1 GLN 23 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 2jsyA1 GLN 23 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.31 2jsyA1 GLN 23 HG3 0.01 0.03 -0.03 -0.04 2.39 2.36 2jsyA1 GLN 23 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.85 2jsyA1 GLN 23 HE22 0.03 0.32 -0.18 -0.04 7.69 7.82 2jsyA1 ALA 24 H 0.04 0.20 0.07 -0.55 8.40 8.16 2jsyA1 ALA 24 HA -0.05 0.24 0.81 -0.75 4.34 4.58 2jsyA1 ALA 24 HB3 0.33 -0.02 0.05 -0.04 1.41 1.74 2jsyA1 PRO 25 HA 0.03 0.11 0.13 -0.51 4.44 4.19 2jsyA1 PRO 25 HB2 0.18 -0.06 -0.14 -0.04 2.28 2.21 2jsyA1 PRO 25 HB3 0.06 0.05 0.04 -0.04 2.02 2.13 2jsyA1 PRO 25 HG2 0.14 0.03 0.09 -0.04 2.03 2.25 2jsyA1 PRO 25 HG3 0.04 0.10 0.06 -0.04 2.03 2.19 2jsyA1 PRO 25 HD2 0.33 0.00 0.11 -0.04 3.68 4.08 2jsyA1 PRO 25 HD3 -0.02 0.31 0.17 -0.04 3.65 4.07 2jsyA1 ASP 26 H -0.18 -0.00 -0.37 -0.55 8.40 7.30 2jsyA1 ASP 26 HA -0.62 -0.18 0.40 -0.75 4.63 3.48 2jsyA1 ASP 26 HB2 -0.13 0.08 0.14 -0.04 2.71 2.76 2jsyA1 ASP 26 HB3 -0.13 0.15 0.39 -0.04 2.70 3.07 2jsyA1 PHE 27 H -2.27 0.07 0.12 -0.55 8.34 5.70 2jsyA1 PHE 27 HA 0.02 0.25 0.52 -0.75 4.62 4.66 2jsyA1 PHE 27 HB2 0.04 -0.10 -0.05 -0.04 3.15 3.00 2jsyA1 PHE 27 HB3 0.02 0.17 -0.07 -0.04 3.06 3.14 2jsyA1 PHE 27 HD2 0.06 0.12 -0.42 -0.04 7.28 7.00 2jsyA1 PHE 27 HE2 0.18 0.05 -0.15 -0.04 7.38 7.42 2jsyA1 PHE 27 HZ -0.01 0.09 -0.09 -0.04 7.32 7.27 2jsyA1 THR 28 H 0.21 0.16 0.17 -0.55 8.28 8.27 2jsyA1 THR 28 HA 0.04 0.25 0.88 -0.75 4.39 4.81 2jsyA1 THR 28 HB 0.06 -0.03 0.05 -0.04 4.32 4.35 2jsyA1 THR 28 HG23 0.01 0.03 -0.03 -0.04 1.22 1.20 2jsyA1 VAL 29 H 0.04 0.85 0.46 -0.55 8.24 9.05 2jsyA1 VAL 29 HA 0.04 -0.01 0.62 -0.75 4.13 4.02 2jsyA1 VAL 29 HB -0.08 -0.01 -0.05 -0.04 2.12 1.95 2jsyA1 VAL 29 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.74 2jsyA1 VAL 29 HG23 -0.04 0.03 -0.28 -0.04 0.95 0.61 2jsyA1 LEU 30 H -0.02 0.09 0.03 -0.55 8.37 7.92 2jsyA1 LEU 30 HA -0.01 0.38 0.94 -0.75 4.35 4.90 2jsyA1 LEU 30 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 2jsyA1 LEU 30 HB3 -0.00 0.08 0.00 -0.04 1.64 1.68 2jsyA1 LEU 30 HG -0.00 -0.09 -0.27 -0.04 1.64 1.23 2jsyA1 LEU 30 HD13 -0.01 0.03 -0.27 -0.04 0.93 0.64 2jsyA1 LEU 30 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2jsyA1 THR 31 H -0.01 0.49 0.23 -0.55 8.28 8.44 2jsyA1 THR 31 HA -0.01 0.21 0.79 -0.75 4.39 4.62 2jsyA1 THR 31 HB 0.01 -0.00 0.18 -0.04 4.32 4.47 2jsyA1 THR 31 HG23 -0.02 0.08 -0.07 -0.04 1.22 1.17 2jsyA1 ASN 32 H 0.05 0.37 0.30 -0.55 8.53 8.70 2jsyA1 ASN 32 HA 0.08 0.07 0.47 -0.75 4.76 4.63 2jsyA1 ASN 32 HB2 0.14 0.03 0.17 -0.04 2.88 3.19 2jsyA1 ASN 32 HB3 0.07 -0.03 0.22 -0.04 2.79 3.01 2jsyA1 ASN 32 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.95 2jsyA1 ASN 32 HD22 0.12 0.02 -0.08 -0.04 7.74 7.75 2jsyA1 SER 33 H 0.02 0.03 -0.16 -0.55 8.46 7.81 2jsyA1 SER 33 HA 0.02 0.18 0.51 -0.75 4.49 4.45 2jsyA1 SER 33 HB2 0.00 -0.06 -0.02 -0.04 3.95 3.83 2jsyA1 SER 33 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 2jsyA1 LEU 34 H 0.02 0.34 -0.71 -0.55 8.37 7.47 2jsyA1 LEU 34 HA 0.01 0.06 0.24 -0.75 4.35 3.90 2jsyA1 LEU 34 HB2 0.01 0.15 0.01 -0.04 1.64 1.77 2jsyA1 LEU 34 HB3 0.00 -0.05 0.15 -0.04 1.64 1.70 2jsyA1 LEU 34 HG 0.02 0.11 -0.25 -0.04 1.64 1.49 2jsyA1 LEU 34 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2jsyA1 LEU 34 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2jsyA1 GLU 35 H 0.00 -0.07 -0.14 -0.55 8.60 7.84 2jsyA1 GLU 35 HA -0.00 0.19 0.80 -0.75 4.29 4.52 2jsyA1 GLU 35 HB2 -0.00 -0.08 -0.02 -0.04 2.09 1.94 2jsyA1 GLU 35 HB3 -0.01 0.10 0.02 -0.04 1.99 2.07 2jsyA1 GLU 35 HG2 -0.00 0.08 -0.09 -0.04 2.34 2.29 2jsyA1 GLU 35 HG3 0.00 -0.02 -0.25 -0.04 2.34 2.03 2jsyA1 GLU 36 H -0.01 0.17 0.15 -0.55 8.60 8.36 2jsyA1 GLU 36 HA -0.01 0.18 0.71 -0.75 4.29 4.41 2jsyA1 GLU 36 HB2 -0.01 0.00 0.13 -0.04 2.09 2.17 2jsyA1 GLU 36 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.94 2jsyA1 GLU 36 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.28 2jsyA1 GLU 36 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 2jsyA1 LYS 37 H -0.02 0.66 0.42 -0.55 8.42 8.93 2jsyA1 LYS 37 HA -0.03 0.15 0.69 -0.75 4.32 4.38 2jsyA1 LYS 37 HB2 -0.04 0.06 -0.21 -0.04 1.87 1.64 2jsyA1 LYS 37 HB3 -0.07 -0.07 -0.13 -0.04 1.79 1.48 2jsyA1 LYS 37 HG2 -0.11 0.05 -0.23 -0.04 1.46 1.14 2jsyA1 LYS 37 HG3 -0.06 0.04 -0.02 -0.04 1.46 1.38 2jsyA1 LYS 37 HD2 -0.11 -0.02 -0.14 -0.04 1.69 1.39 2jsyA1 LYS 37 HD3 -0.28 -0.09 -0.22 -0.04 1.68 1.05 2jsyA1 LYS 37 HE2 -0.53 -0.00 -0.13 -0.04 2.99 2.29 2jsyA1 LYS 37 HE3 -0.44 0.01 -0.16 -0.04 2.99 2.35 2jsyA1 SER 38 H -0.04 0.19 0.15 -0.55 8.46 8.21 2jsyA1 SER 38 HA -0.04 0.24 1.08 -0.75 4.49 5.01 2jsyA1 SER 38 HB2 -0.11 -0.18 0.06 -0.04 3.95 3.68 2jsyA1 SER 38 HB3 -0.10 0.11 -0.05 -0.04 3.93 3.86 2jsyA1 LEU 39 H -0.31 0.50 0.27 -0.55 8.37 8.28 2jsyA1 LEU 39 HA 0.02 0.12 0.53 -0.75 4.35 4.25 2jsyA1 LEU 39 HB2 -0.37 -0.03 0.11 -0.04 1.64 1.30 2jsyA1 LEU 39 HB3 -0.37 -0.05 0.16 -0.04 1.64 1.34 2jsyA1 LEU 39 HG 0.01 0.06 -0.25 -0.04 1.64 1.42 2jsyA1 LEU 39 HD13 0.22 0.01 -0.04 -0.04 0.93 1.07 2jsyA1 LEU 39 HD23 0.04 0.02 -0.07 -0.04 0.89 0.83 2jsyA1 ALA 40 H -0.12 0.09 -0.11 -0.55 8.40 7.71 2jsyA1 ALA 40 HA -0.03 0.14 0.33 -0.75 4.34 4.03 2jsyA1 ALA 40 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 2jsyA1 ASP 41 H -0.03 0.12 -0.51 -0.55 8.40 7.43 2jsyA1 ASP 41 HA 0.00 0.13 0.48 -0.75 4.63 4.48 2jsyA1 ASP 41 HB2 -0.02 -0.12 0.09 -0.04 2.71 2.62 2jsyA1 ASP 41 HB3 -0.02 0.10 0.08 -0.04 2.70 2.83 2jsyA1 MET 42 H 0.02 0.22 -0.27 -0.55 8.47 7.89 2jsyA1 MET 42 HA 0.13 0.08 0.56 -0.75 4.52 4.54 2jsyA1 MET 42 HB2 0.10 0.08 -0.00 -0.04 2.15 2.29 2jsyA1 MET 42 HB3 0.20 -0.04 -0.05 -0.04 2.03 2.11 2jsyA1 MET 42 HG2 0.01 -0.00 -0.10 -0.04 2.63 2.50 2jsyA1 MET 42 HG3 -0.02 0.07 0.04 -0.04 2.56 2.61 2jsyA1 MET 42 HE3 -0.30 -0.02 -0.26 -0.04 2.10 1.48 2jsyA1 LYS 43 H 0.04 0.13 -0.25 -0.55 8.42 7.78 2jsyA1 LYS 43 HA 0.06 0.08 0.52 -0.75 4.32 4.22 2jsyA1 LYS 43 HB2 0.02 0.11 0.04 -0.04 1.87 2.00 2jsyA1 LYS 43 HB3 0.03 0.02 0.07 -0.04 1.79 1.87 2jsyA1 LYS 43 HG2 0.05 -0.05 -0.31 -0.04 1.46 1.10 2jsyA1 LYS 43 HG3 0.02 0.03 -0.17 -0.04 1.46 1.31 2jsyA1 LYS 43 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.59 2jsyA1 LYS 43 HD3 0.02 0.09 -0.14 -0.04 1.68 1.61 2jsyA1 LYS 43 HE2 0.01 -0.02 -0.14 -0.04 2.99 2.80 2jsyA1 LYS 43 HE3 -0.03 -0.21 -0.18 -0.04 2.99 2.53 2jsyA1 GLY 44 H 0.04 0.48 0.32 -0.55 8.43 8.72 2jsyA1 GLY 44 HA2 0.02 -0.08 0.35 -0.51 4.01 3.80 2jsyA1 GLY 44 HA3 0.02 0.20 0.77 -0.51 4.01 4.49 2jsyA1 LYS 45 H 0.05 0.37 0.09 -0.55 8.42 8.37 2jsyA1 LYS 45 HA 0.03 0.02 0.44 -0.75 4.32 4.06 2jsyA1 LYS 45 HB2 0.03 0.08 -0.23 -0.04 1.87 1.70 2jsyA1 LYS 45 HB3 0.04 0.09 -0.09 -0.04 1.79 1.79 2jsyA1 LYS 45 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 2jsyA1 LYS 45 HG3 0.01 -0.08 0.14 -0.04 1.46 1.49 2jsyA1 LYS 45 HD2 -0.00 0.18 -0.19 -0.04 1.69 1.63 2jsyA1 LYS 45 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.55 2jsyA1 LYS 45 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.88 2jsyA1 LYS 45 HE3 0.01 0.00 -0.05 -0.04 2.99 2.92 2jsyA1 VAL 46 H 0.03 0.13 0.11 -0.55 8.24 7.96 2jsyA1 VAL 46 HA 0.06 0.11 0.55 -0.75 4.13 4.09 2jsyA1 VAL 46 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 2jsyA1 VAL 46 HG13 0.04 0.03 -0.05 -0.04 0.97 0.95 2jsyA1 VAL 46 HG23 0.03 -0.02 0.01 -0.04 0.95 0.93 2jsyA1 THR 47 H 0.10 0.58 0.33 -0.55 8.28 8.74 2jsyA1 THR 47 HA 0.06 0.24 0.85 -0.75 4.39 4.78 2jsyA1 THR 47 HB 0.16 -0.08 -0.04 -0.04 4.32 4.32 2jsyA1 THR 47 HG23 0.27 -0.04 -0.24 -0.04 1.22 1.17 2jsyA1 ILE 48 H 0.05 0.59 0.21 -0.55 8.25 8.55 2jsyA1 ILE 48 HA 0.20 0.13 0.92 -0.75 4.18 4.68 2jsyA1 ILE 48 HB -0.02 0.10 0.13 -0.04 1.89 2.05 2jsyA1 ILE 48 HG12 0.08 -0.02 -0.04 -0.04 1.49 1.47 2jsyA1 ILE 48 HG13 0.03 -0.03 -0.53 -0.04 1.21 0.64 2jsyA1 ILE 48 HG23 0.12 -0.01 -0.08 -0.04 0.93 0.92 2jsyA1 ILE 48 HD13 -0.11 0.01 -0.11 -0.04 0.88 0.63 2jsyA1 ILE 49 H 0.31 0.65 0.24 -0.55 8.25 8.91 2jsyA1 ILE 49 HA 0.22 0.19 0.92 -0.75 4.18 4.75 2jsyA1 ILE 49 HB 0.37 -0.06 -0.03 -0.04 1.89 2.13 2jsyA1 ILE 49 HG12 0.29 0.10 -0.34 -0.04 1.49 1.51 2jsyA1 ILE 49 HG13 0.27 -0.04 -0.61 -0.04 1.21 0.79 2jsyA1 ILE 49 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 2jsyA1 ILE 49 HD13 0.16 -0.01 -0.22 -0.04 0.88 0.76 2jsyA1 SER 50 H 0.18 0.70 0.37 -0.55 8.46 9.17 2jsyA1 SER 50 HA 0.04 0.15 0.99 -0.75 4.49 4.92 2jsyA1 SER 50 HB2 0.12 -0.02 0.19 -0.04 3.95 4.20 2jsyA1 SER 50 HB3 0.04 0.01 0.07 -0.04 3.93 4.00 2jsyA1 VAL 51 H 0.04 0.69 0.35 -0.55 8.24 8.77 2jsyA1 VAL 51 HA 0.03 0.15 0.94 -0.75 4.13 4.49 2jsyA1 VAL 51 HB 0.19 -0.06 0.05 -0.04 2.12 2.25 2jsyA1 VAL 51 HG13 0.13 -0.00 -0.11 -0.04 0.97 0.95 2jsyA1 VAL 51 HG23 0.29 -0.00 -0.39 -0.04 0.95 0.80 2jsyA1 ILE 52 H 0.04 0.59 0.29 -0.55 8.25 8.63 2jsyA1 ILE 52 HA 0.07 0.16 0.76 -0.75 4.18 4.41 2jsyA1 ILE 52 HB 0.04 0.07 0.08 -0.04 1.89 2.05 2jsyA1 ILE 52 HG12 0.04 0.09 -0.11 -0.04 1.49 1.48 2jsyA1 ILE 52 HG13 0.04 -0.10 -0.23 -0.04 1.21 0.87 2jsyA1 ILE 52 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 2jsyA1 ILE 52 HD13 0.04 0.01 -0.18 -0.04 0.88 0.70 2jsyA1 PRO 53 HA 0.07 0.04 0.60 -0.51 4.44 4.64 2jsyA1 PRO 53 HB2 0.19 -0.03 0.03 -0.04 2.28 2.43 2jsyA1 PRO 53 HB3 0.21 0.18 0.13 -0.04 2.02 2.49 2jsyA1 PRO 53 HG2 0.13 -0.06 0.14 -0.04 2.03 2.20 2jsyA1 PRO 53 HG3 0.27 0.05 0.08 -0.04 2.03 2.38 2jsyA1 PRO 53 HD2 0.07 0.13 0.28 -0.04 3.68 4.12 2jsyA1 PRO 53 HD3 0.12 0.18 0.05 -0.04 3.65 3.96 2jsyA1 SER 54 H 0.07 0.37 0.06 -0.55 8.46 8.41 2jsyA1 SER 54 HA 0.06 0.15 0.62 -0.75 4.49 4.56 2jsyA1 SER 54 HB2 0.06 -0.02 -0.09 -0.04 3.95 3.86 2jsyA1 SER 54 HB3 0.09 -0.17 0.01 -0.04 3.93 3.83 2jsyA1 ILE 55 H 0.04 0.17 0.14 -0.55 8.25 8.06 2jsyA1 ILE 55 HA 0.01 0.15 0.82 -0.75 4.18 4.41 2jsyA1 ILE 55 HB -0.02 -0.05 0.07 -0.04 1.89 1.86 2jsyA1 ILE 55 HG12 -0.06 -0.03 -0.17 -0.04 1.49 1.19 2jsyA1 ILE 55 HG13 -0.02 0.32 0.17 -0.04 1.21 1.64 2jsyA1 ILE 55 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 2jsyA1 ILE 55 HD13 -0.15 -0.05 -0.28 -0.04 0.88 0.35 2jsyA1 ASP 56 H 0.05 0.14 0.08 -0.55 8.40 8.13 2jsyA1 ASP 56 HA -0.01 0.14 0.44 -0.75 4.63 4.44 2jsyA1 ASP 56 HB2 0.10 0.12 0.20 -0.04 2.71 3.09 2jsyA1 ASP 56 HB3 -0.01 -0.07 0.11 -0.04 2.70 2.69 2jsyA1 THR 57 H 0.00 -0.01 -0.63 -0.55 8.28 7.09 2jsyA1 THR 57 HA -0.05 0.14 0.17 -0.75 4.39 3.89 2jsyA1 THR 57 HB -0.04 0.06 0.12 -0.04 4.32 4.42 2jsyA1 THR 57 HG23 0.02 0.00 -0.02 -0.04 1.22 1.17 2jsyA1 GLY 58 H -0.03 0.36 -0.71 -0.55 8.43 7.51 2jsyA1 GLY 58 HA2 -0.03 0.04 0.34 -0.51 4.01 3.86 2jsyA1 GLY 58 HA3 -0.03 0.19 0.31 -0.51 4.01 3.97 2jsyA1 VAL 59 H -0.02 0.30 -0.78 -0.55 8.24 7.19 2jsyA1 VAL 59 HA -0.04 0.08 0.34 -0.75 4.13 3.76 2jsyA1 VAL 59 HB 0.00 -0.01 -0.02 -0.04 2.12 2.05 2jsyA1 VAL 59 HG13 0.00 0.08 -0.03 -0.04 0.97 0.98 2jsyA1 VAL 59 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.85 2jsyA1 CYS 60 H -0.02 0.09 -0.54 -0.55 8.50 7.49 2jsyA1 CYS 60 HA 0.00 -0.00 0.40 -0.75 4.58 4.22 2jsyA1 CYS 60 HB2 -0.02 -0.01 -0.01 -0.04 2.97 2.89 2jsyA1 CYS 60 HB3 -0.01 0.07 -0.16 -0.04 2.97 2.83 2jsyA1 ASP 61 H -0.04 0.48 -0.20 -0.55 8.40 8.10 2jsyA1 ASP 61 HA -0.03 0.09 0.12 -0.75 4.63 4.06 2jsyA1 ASP 61 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 2jsyA1 ASP 61 HB3 -0.04 0.11 0.22 -0.04 2.70 2.94 2jsyA1 ALA 62 H -0.09 0.24 -0.00 -0.55 8.40 8.00 2jsyA1 ALA 62 HA -0.14 0.06 0.09 -0.75 4.34 3.60 2jsyA1 ALA 62 HB3 -0.32 0.01 0.04 -0.04 1.41 1.10 2jsyA1 GLN 63 H -0.12 0.16 -0.33 -0.55 8.47 7.64 2jsyA1 GLN 63 HA -0.13 0.15 0.84 -0.75 4.36 4.46 2jsyA1 GLN 63 HB2 -0.06 0.10 -0.14 -0.04 2.15 2.01 2jsyA1 GLN 63 HB3 -0.05 0.01 0.01 -0.04 2.02 1.95 2jsyA1 GLN 63 HG2 0.07 -0.09 -0.01 -0.04 2.40 2.32 2jsyA1 GLN 63 HG3 0.22 0.14 -0.04 -0.04 2.39 2.67 2jsyA1 GLN 63 HE21 -0.19 -0.07 -0.14 -0.04 6.97 6.53 2jsyA1 GLN 63 HE22 -0.33 0.02 -0.09 -0.04 7.69 7.25 2jsyA1 THR 64 H -0.04 0.40 0.15 -0.55 8.28 8.24 2jsyA1 THR 64 HA 0.04 0.03 0.18 -0.75 4.39 3.88 2jsyA1 THR 64 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 2jsyA1 THR 64 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.20 2jsyA1 ARG 65 H -0.02 0.66 -0.02 -0.55 8.46 8.53 2jsyA1 ARG 65 HA 0.00 0.08 0.39 -0.75 4.34 4.06 2jsyA1 ARG 65 HB2 -0.01 -0.07 -0.09 -0.04 1.90 1.69 2jsyA1 ARG 65 HB3 -0.04 0.08 0.07 -0.04 1.80 1.87 2jsyA1 ARG 65 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 2jsyA1 ARG 65 HG3 -0.03 -0.02 -0.26 -0.04 1.67 1.32 2jsyA1 ARG 65 HD2 0.01 0.12 0.11 -0.04 3.22 3.42 2jsyA1 ARG 65 HD3 0.01 -0.07 0.03 -0.04 3.22 3.15 2jsyA1 ARG 66 H -0.10 0.17 -0.32 -0.55 8.46 7.65 2jsyA1 ARG 66 HA -0.12 0.07 0.31 -0.75 4.34 3.85 2jsyA1 ARG 66 HB2 -0.13 0.05 0.04 -0.04 1.90 1.81 2jsyA1 ARG 66 HB3 -0.34 0.08 0.11 -0.04 1.80 1.61 2jsyA1 ARG 66 HG2 -0.09 0.02 -0.01 -0.04 1.67 1.55 2jsyA1 ARG 66 HG3 -0.57 -0.03 -0.17 -0.04 1.67 0.85 2jsyA1 ARG 66 HD2 -0.11 -0.06 0.06 -0.04 3.22 3.06 2jsyA1 ARG 66 HD3 -0.07 0.02 0.01 -0.04 3.22 3.15 2jsyA1 PHE 67 H -0.16 0.72 -0.01 -0.55 8.34 8.34 2jsyA1 PHE 67 HA -0.35 -0.00 0.39 -0.75 4.62 3.90 2jsyA1 PHE 67 HB2 -0.27 -0.05 0.08 -0.04 3.15 2.86 2jsyA1 PHE 67 HB3 -0.15 0.11 0.12 -0.04 3.06 3.09 2jsyA1 PHE 67 HD2 0.04 0.06 -0.03 -0.04 7.28 7.30 2jsyA1 PHE 67 HE2 -0.01 -0.04 -0.15 -0.04 7.38 7.13 2jsyA1 PHE 67 HZ 0.00 0.02 -0.13 -0.04 7.32 7.17 2jsyA1 ASN 68 H 0.05 0.60 -0.16 -0.55 8.53 8.48 2jsyA1 ASN 68 HA -0.29 -0.03 0.36 -0.75 4.76 4.05 2jsyA1 ASN 68 HB2 0.01 0.19 0.18 -0.04 2.88 3.22 2jsyA1 ASN 68 HB3 -0.04 0.10 -0.09 -0.04 2.79 2.72 2jsyA1 ASN 68 HD21 0.05 0.05 -0.12 -0.04 7.03 6.97 2jsyA1 ASN 68 HD22 0.09 -0.11 -0.24 -0.04 7.74 7.43 2jsyA1 GLU 69 H -0.10 0.45 -0.21 -0.55 8.60 8.19 2jsyA1 GLU 69 HA -0.08 0.03 0.41 -0.75 4.29 3.89 2jsyA1 GLU 69 HB2 -0.06 0.10 0.11 -0.04 2.09 2.20 2jsyA1 GLU 69 HB3 -0.08 0.07 0.17 -0.04 1.99 2.11 2jsyA1 GLU 69 HG2 -0.05 -0.01 -0.20 -0.04 2.34 2.04 2jsyA1 GLU 69 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.22 2jsyA1 GLU 70 H -0.15 0.54 -0.14 -0.55 8.60 8.31 2jsyA1 GLU 70 HA -0.07 0.04 0.43 -0.75 4.29 3.93 2jsyA1 GLU 70 HB2 -0.13 0.10 0.16 -0.04 2.09 2.18 2jsyA1 GLU 70 HB3 -0.05 -0.05 -0.02 -0.04 1.99 1.83 2jsyA1 GLU 70 HG2 -0.05 0.10 0.02 -0.04 2.34 2.37 2jsyA1 GLU 70 HG3 0.08 -0.08 -0.02 -0.04 2.34 2.28 2jsyA1 ALA 71 H -0.33 0.61 -0.11 -0.55 8.40 8.02 2jsyA1 ALA 71 HA -0.22 -0.04 0.28 -0.75 4.34 3.61 2jsyA1 ALA 71 HB3 -0.49 0.02 0.06 -0.04 1.41 0.96 2jsyA1 ALA 72 H -0.16 0.57 -0.25 -0.55 8.40 8.01 2jsyA1 ALA 72 HA -0.10 0.08 0.30 -0.75 4.34 3.86 2jsyA1 ALA 72 HB3 -0.09 0.01 0.07 -0.04 1.41 1.35 2jsyA1 LYS 73 H -0.09 0.44 -0.58 -0.55 8.42 7.64 2jsyA1 LYS 73 HA -0.04 0.08 0.72 -0.75 4.32 4.32 2jsyA1 LYS 73 HB2 -0.05 0.08 0.04 -0.04 1.87 1.90 2jsyA1 LYS 73 HB3 -0.03 -0.09 0.08 -0.04 1.79 1.71 2jsyA1 LYS 73 HG2 -0.04 -0.04 -0.07 -0.04 1.46 1.27 2jsyA1 LYS 73 HG3 -0.06 0.33 0.04 -0.04 1.46 1.73 2jsyA1 LYS 73 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.56 2jsyA1 LYS 73 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.52 2jsyA1 LYS 73 HE2 -0.04 0.09 -0.18 -0.04 2.99 2.82 2jsyA1 LYS 73 HE3 -0.04 -0.03 -0.12 -0.04 2.99 2.76 2jsyA1 LEU 74 H -0.07 0.40 0.01 -0.55 8.37 8.17 2jsyA1 LEU 74 HA -0.03 0.00 0.49 -0.75 4.35 4.05 2jsyA1 LEU 74 HB2 -0.05 0.08 0.05 -0.04 1.64 1.67 2jsyA1 LEU 74 HB3 -0.03 -0.08 -0.00 -0.04 1.64 1.48 2jsyA1 LEU 74 HG -0.09 0.16 0.04 -0.04 1.64 1.71 2jsyA1 LEU 74 HD13 -0.06 -0.04 -0.02 -0.04 0.93 0.77 2jsyA1 LEU 74 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.73 2jsyA1 GLY 75 H -0.05 0.38 -0.28 -0.55 8.43 7.94 2jsyA1 GLY 75 HA2 -0.02 0.09 0.22 -0.51 4.01 3.79 2jsyA1 GLY 75 HA3 -0.02 0.03 0.37 -0.51 4.01 3.88 2jsyA1 ASP 76 H -0.02 0.15 0.08 -0.55 8.40 8.06 2jsyA1 ASP 76 HA -0.04 0.18 0.40 -0.75 4.63 4.41 2jsyA1 ASP 76 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.73 2jsyA1 ASP 76 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.73 2jsyA1 VAL 77 H -0.04 0.17 -0.91 -0.55 8.24 6.91 2jsyA1 VAL 77 HA -0.02 0.06 0.29 -0.75 4.13 3.71 2jsyA1 VAL 77 HB -0.04 0.05 -0.18 -0.04 2.12 1.92 2jsyA1 VAL 77 HG13 -0.02 -0.05 -0.14 -0.04 0.97 0.72 2jsyA1 VAL 77 HG23 -0.08 -0.01 -0.21 -0.04 0.95 0.61 2jsyA1 ASN 78 H -0.02 0.53 0.32 -0.55 8.53 8.81 2jsyA1 ASN 78 HA -0.19 0.15 0.74 -0.75 4.76 4.71 2jsyA1 ASN 78 HB2 0.03 -0.13 0.10 -0.04 2.88 2.84 2jsyA1 ASN 78 HB3 -0.21 -0.05 0.01 -0.04 2.79 2.50 2jsyA1 ASN 78 HD21 0.12 -0.03 -0.07 -0.04 7.03 7.01 2jsyA1 ASN 78 HD22 0.09 0.11 -0.01 -0.04 7.74 7.88 2jsyA1 VAL 79 H -0.53 0.37 0.20 -0.55 8.24 7.73 2jsyA1 VAL 79 HA -0.17 0.17 0.86 -0.75 4.13 4.24 2jsyA1 VAL 79 HB -0.14 -0.07 -0.08 -0.04 2.12 1.80 2jsyA1 VAL 79 HG13 -0.16 0.01 -0.20 -0.04 0.97 0.59 2jsyA1 VAL 79 HG23 -0.17 0.09 -0.23 -0.04 0.95 0.60 2jsyA1 TYR 80 H 0.01 0.43 0.30 -0.55 8.29 8.49 2jsyA1 TYR 80 HA 0.01 0.25 0.97 -0.75 4.56 5.03 2jsyA1 TYR 80 HB2 -0.00 -0.03 0.02 -0.04 3.06 3.02 2jsyA1 TYR 80 HB3 -0.04 -0.07 -0.06 -0.04 2.98 2.77 2jsyA1 TYR 80 HD2 0.02 0.03 -0.06 -0.04 7.15 7.10 2jsyA1 TYR 80 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 2jsyA1 THR 81 H 0.16 0.59 0.30 -0.55 8.28 8.79 2jsyA1 THR 81 HA 0.08 0.24 0.89 -0.75 4.39 4.85 2jsyA1 THR 81 HB 0.10 -0.05 0.08 -0.04 4.32 4.40 2jsyA1 THR 81 HG23 0.07 -0.02 -0.16 -0.04 1.22 1.07 2jsyA1 ILE 82 H -0.02 0.73 0.33 -0.55 8.25 8.74 2jsyA1 ILE 82 HA -0.08 0.06 0.86 -0.75 4.18 4.28 2jsyA1 ILE 82 HB -0.23 0.04 0.11 -0.04 1.89 1.76 2jsyA1 ILE 82 HG12 -0.33 -0.03 -0.13 -0.04 1.49 0.96 2jsyA1 ILE 82 HG13 -0.26 0.07 -0.14 -0.04 1.21 0.84 2jsyA1 ILE 82 HG23 -0.26 -0.03 -0.10 -0.04 0.93 0.50 2jsyA1 ILE 82 HD13 -1.38 -0.01 -0.15 -0.04 0.88 -0.70 2jsyA1 SER 83 H -0.02 0.53 0.34 -0.55 8.46 8.76 2jsyA1 SER 83 HA 0.02 0.34 0.84 -0.75 4.49 4.94 2jsyA1 SER 83 HB2 0.03 0.12 0.01 -0.04 3.95 4.07 2jsyA1 SER 83 HB3 0.03 -0.10 0.03 -0.04 3.93 3.85 2jsyA1 ALA 84 H 0.02 0.38 0.20 -0.55 8.40 8.45 2jsyA1 ALA 84 HA 0.01 -0.02 0.82 -0.75 4.34 4.39 2jsyA1 ALA 84 HB3 -0.13 0.02 0.30 -0.04 1.41 1.55 2jsyA1 ASP 85 H 0.28 0.13 0.17 -0.55 8.40 8.44 2jsyA1 ASP 85 HA 0.07 0.11 0.42 -0.75 4.63 4.47 2jsyA1 ASP 85 HB2 0.13 -0.04 0.02 -0.04 2.71 2.78 2jsyA1 ASP 85 HB3 0.23 0.00 0.06 -0.04 2.70 2.96 2jsyA1 LEU 86 H 0.11 -0.09 -0.10 -0.55 8.37 7.74 2jsyA1 LEU 86 HA 0.05 0.13 0.27 -0.75 4.35 4.04 2jsyA1 LEU 86 HB2 0.04 0.02 0.13 -0.04 1.64 1.79 2jsyA1 LEU 86 HB3 0.08 -0.06 0.05 -0.04 1.64 1.67 2jsyA1 LEU 86 HG 0.21 -0.03 -0.03 -0.04 1.64 1.74 2jsyA1 LEU 86 HD13 0.10 0.04 0.05 -0.04 0.93 1.07 2jsyA1 LEU 86 HD23 0.19 -0.01 -0.03 -0.04 0.89 1.00 2jsyA1 PRO 87 HA -0.15 0.17 0.26 -0.51 4.44 4.21 2jsyA1 PRO 87 HB2 -0.77 0.01 0.04 -0.04 2.28 1.51 2jsyA1 PRO 87 HB3 -0.29 0.08 0.12 -0.04 2.02 1.89 2jsyA1 PRO 87 HG2 -0.26 0.06 0.08 -0.04 2.03 1.87 2jsyA1 PRO 87 HG3 -0.14 0.10 0.09 -0.04 2.03 2.03 2jsyA1 PRO 87 HD2 -0.10 0.08 0.16 -0.04 3.68 3.78 2jsyA1 PRO 87 HD3 -0.05 0.15 0.14 -0.04 3.65 3.85 2jsyA1 PHE 88 H -0.25 0.11 -0.38 -0.55 8.34 7.27 2jsyA1 PHE 88 HA -0.05 0.14 0.39 -0.75 4.62 4.34 2jsyA1 PHE 88 HB2 -0.01 0.00 0.00 -0.04 3.15 3.11 2jsyA1 PHE 88 HB3 -0.03 -0.10 0.16 -0.04 3.06 3.06 2jsyA1 PHE 88 HD2 -0.02 -0.00 0.01 -0.04 7.28 7.23 2jsyA1 PHE 88 HE2 -0.01 0.05 -0.00 -0.04 7.38 7.38 2jsyA1 PHE 88 HZ -0.01 0.05 -0.00 -0.04 7.32 7.32 2jsyA1 ALA 89 H -0.02 0.54 -0.48 -0.55 8.40 7.90 2jsyA1 ALA 89 HA 0.03 -0.42 0.44 -0.75 4.34 3.63 2jsyA1 ALA 89 HB3 0.04 0.08 0.00 -0.04 1.41 1.49 2jsyA1 GLN 90 H -0.06 0.24 0.10 -0.55 8.47 8.20 2jsyA1 GLN 90 HA 0.02 0.12 0.84 -0.75 4.36 4.59 2jsyA1 GLN 90 HB2 0.00 0.08 -0.01 -0.04 2.15 2.18 2jsyA1 GLN 90 HB3 0.09 0.03 0.07 -0.04 2.02 2.16 2jsyA1 GLN 90 HG2 0.04 0.07 -0.35 -0.04 2.40 2.12 2jsyA1 GLN 90 HG3 0.02 0.09 -0.27 -0.04 2.39 2.19 2jsyA1 GLN 90 HE21 0.05 -0.02 -0.30 -0.04 6.97 6.66 2jsyA1 GLN 90 HE22 0.08 0.03 -0.06 -0.04 7.69 7.69 2jsyA1 ALA 91 H -0.22 0.07 0.04 -0.55 8.40 7.74 2jsyA1 ALA 91 HA -0.41 0.16 0.29 -0.75 4.34 3.63 2jsyA1 ALA 91 HB3 -0.30 0.03 0.04 -0.04 1.41 1.14 2jsyA1 ARG 92 H -0.56 -0.15 -0.53 -0.55 8.46 6.65 2jsyA1 ARG 92 HA -3.26 0.29 0.68 -0.75 4.34 1.29 2jsyA1 ARG 92 HB2 -0.42 -0.06 -0.19 -0.04 1.90 1.18 2jsyA1 ARG 92 HB3 -0.51 0.04 0.02 -0.04 1.80 1.31 2jsyA1 ARG 92 HG2 -1.00 0.21 -0.10 -0.04 1.67 0.74 2jsyA1 ARG 92 HG3 -0.67 -0.17 -0.68 -0.04 1.67 0.11 2jsyA1 ARG 92 HD2 -0.21 0.05 -0.07 -0.04 3.22 2.95 2jsyA1 ARG 92 HD3 -0.21 -0.05 -0.10 -0.04 3.22 2.82 2jsyA1 TRP 93 H -0.15 0.05 -0.11 -0.55 7.97 7.21 2jsyA1 TRP 93 HA 0.01 0.03 0.21 -0.75 4.62 4.12 2jsyA1 TRP 93 HB2 0.01 0.08 -0.18 -0.04 3.23 3.09 2jsyA1 TRP 93 HB3 0.01 0.14 -0.20 -0.04 3.23 3.14 2jsyA1 TRP 93 HD1 0.00 0.02 -0.51 -0.04 7.22 6.69 2jsyA1 TRP 93 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.08 2jsyA1 TRP 93 HE3 0.01 -0.01 -0.09 -0.04 7.59 7.46 2jsyA1 TRP 93 HZ2 0.00 -0.09 0.04 -0.04 7.44 7.35 2jsyA1 TRP 93 HZ3 0.00 -0.06 0.00 -0.04 7.13 7.03 2jsyA1 TRP 93 HH2 -0.00 -0.10 0.06 -0.04 7.19 7.11 2jsyA1 CYS 94 H 0.03 0.04 0.04 -0.55 8.50 8.06 2jsyA1 CYS 94 HA 0.09 0.19 0.41 -0.75 4.58 4.52 2jsyA1 CYS 94 HB2 0.02 0.02 -0.11 -0.04 2.97 2.87 2jsyA1 CYS 94 HB3 0.01 0.07 0.04 -0.04 2.97 3.05 2jsyA1 GLY 95 H 0.09 -0.04 -0.37 -0.55 8.43 7.56 2jsyA1 GLY 95 HA2 0.05 0.11 0.35 -0.51 4.01 4.01 2jsyA1 GLY 95 HA3 0.07 -0.02 0.06 -0.51 4.01 3.62 2jsyA1 ALA 96 H 0.17 0.32 -0.48 -0.55 8.40 7.86 2jsyA1 ALA 96 HA 0.01 0.21 0.49 -0.75 4.34 4.30 2jsyA1 ALA 96 HB3 0.08 0.01 -0.16 -0.04 1.41 1.29 2jsyA1 ASN 97 H 0.09 0.27 -0.45 -0.55 8.53 7.90 2jsyA1 ASN 97 HA 0.02 0.12 0.84 -0.75 4.76 4.98 2jsyA1 ASN 97 HB2 0.43 0.07 -0.14 -0.04 2.88 3.21 2jsyA1 ASN 97 HB3 0.16 0.04 0.11 -0.04 2.79 3.05 2jsyA1 ASN 97 HD21 0.09 0.03 0.01 -0.04 7.03 7.13 2jsyA1 ASN 97 HD22 0.09 -0.03 -0.05 -0.04 7.74 7.71 2jsyA1 GLY 98 H -0.03 0.22 -0.09 -0.55 8.43 7.99 2jsyA1 GLY 98 HA2 -0.02 0.01 0.27 -0.51 4.01 3.76 2jsyA1 GLY 98 HA3 -0.00 0.20 0.61 -0.51 4.01 4.31 2jsyA1 ILE 99 H -0.02 0.14 -0.64 -0.55 8.25 7.18 2jsyA1 ILE 99 HA -0.04 0.16 0.79 -0.75 4.18 4.33 2jsyA1 ILE 99 HB -0.06 -0.04 0.05 -0.04 1.89 1.80 2jsyA1 ILE 99 HG12 -0.02 -0.08 -0.03 -0.04 1.49 1.31 2jsyA1 ILE 99 HG13 -0.05 0.05 -0.10 -0.04 1.21 1.07 2jsyA1 ILE 99 HG23 -0.05 0.04 -0.03 -0.04 0.93 0.85 2jsyA1 ILE 99 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 2jsyA1 ASP 100 H -0.05 0.24 -0.11 -0.55 8.40 7.93 2jsyA1 ASP 100 HA -0.09 0.10 0.28 -0.75 4.63 4.17 2jsyA1 ASP 100 HB2 -0.06 -0.02 0.06 -0.04 2.71 2.65 2jsyA1 ASP 100 HB3 -0.05 0.02 0.05 -0.04 2.70 2.68 2jsyA1 LYS 101 H -0.06 0.01 -0.48 -0.55 8.42 7.33 2jsyA1 LYS 101 HA -0.07 0.04 0.44 -0.75 4.32 3.98 2jsyA1 LYS 101 HB2 -0.08 -0.02 -0.05 -0.04 1.87 1.68 2jsyA1 LYS 101 HB3 -0.10 0.08 0.01 -0.04 1.79 1.75 2jsyA1 LYS 101 HG2 -0.06 0.01 0.02 -0.04 1.46 1.38 2jsyA1 LYS 101 HG3 -0.06 -0.14 0.00 -0.04 1.46 1.22 2jsyA1 LYS 101 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.57 2jsyA1 LYS 101 HD3 -0.06 -0.01 0.04 -0.04 1.68 1.61 2jsyA1 LYS 101 HE2 -0.06 0.29 0.13 -0.04 2.99 3.30 2jsyA1 LYS 101 HE3 -0.08 0.05 -0.00 -0.04 2.99 2.91 2jsyA1 VAL 102 H -0.07 0.43 -0.24 -0.55 8.24 7.81 2jsyA1 VAL 102 HA -0.14 0.22 0.64 -0.75 4.13 4.10 2jsyA1 VAL 102 HB -0.03 0.02 0.01 -0.04 2.12 2.08 2jsyA1 VAL 102 HG13 0.02 -0.04 -0.45 -0.04 0.97 0.45 2jsyA1 VAL 102 HG23 -0.06 0.02 -0.06 -0.04 0.95 0.81 2jsyA1 GLU 103 H -0.00 0.37 0.29 -0.55 8.60 8.71 2jsyA1 GLU 103 HA 0.04 0.16 0.87 -0.75 4.29 4.60 2jsyA1 GLU 103 HB2 0.11 0.15 -0.09 -0.04 2.09 2.22 2jsyA1 GLU 103 HB3 0.39 0.01 0.11 -0.04 1.99 2.46 2jsyA1 GLU 103 HG2 0.14 -0.03 -0.03 -0.04 2.34 2.38 2jsyA1 GLU 103 HG3 0.11 0.06 -0.09 -0.04 2.34 2.39 2jsyA1 THR 104 H 0.10 0.17 0.21 -0.55 8.28 8.21 2jsyA1 THR 104 HA 0.11 0.25 0.96 -0.75 4.39 4.96 2jsyA1 THR 104 HB 0.16 0.03 0.02 -0.04 4.32 4.49 2jsyA1 THR 104 HG23 0.16 -0.02 0.04 -0.04 1.22 1.36 2jsyA1 LEU 105 H 0.04 0.70 0.48 -0.55 8.37 9.04 2jsyA1 LEU 105 HA -0.01 0.18 0.89 -0.75 4.35 4.66 2jsyA1 LEU 105 HB2 -0.08 0.03 -0.05 -0.04 1.64 1.49 2jsyA1 LEU 105 HB3 -0.13 -0.13 -0.02 -0.04 1.64 1.32 2jsyA1 LEU 105 HG -0.12 0.08 -0.19 -0.04 1.64 1.38 2jsyA1 LEU 105 HD13 -0.00 0.05 -0.42 -0.04 0.93 0.52 2jsyA1 LEU 105 HD23 -0.40 -0.01 -0.20 -0.04 0.89 0.24 2jsyA1 SER 106 H -0.02 0.73 0.12 -0.55 8.46 8.74 2jsyA1 SER 106 HA 0.02 0.29 0.72 -0.75 4.49 4.76 2jsyA1 SER 106 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 2jsyA1 SER 106 HB3 0.03 0.03 -0.06 -0.04 3.93 3.89 2jsyA1 ASP 107 H -0.03 0.40 0.12 -0.55 8.40 8.35 2jsyA1 ASP 107 HA -0.01 0.04 0.50 -0.75 4.63 4.41 2jsyA1 ASP 107 HB2 -0.13 0.09 0.08 -0.04 2.71 2.71 2jsyA1 ASP 107 HB3 -0.02 0.12 0.08 -0.04 2.70 2.84 2jsyA1 HIS 108 H 0.10 0.28 -0.11 -0.55 8.41 8.13 2jsyA1 HIS 108 HA -0.08 0.04 0.19 -0.75 4.63 4.03 2jsyA1 HIS 108 HB2 -0.01 0.02 0.22 -0.04 3.26 3.45 2jsyA1 HIS 108 HB3 -0.02 0.02 0.07 -0.04 3.20 3.23 2jsyA1 HIS 108 HD2 -0.00 -0.26 0.14 -0.04 6.97 6.80 2jsyA1 HIS 108 HE1 0.01 0.12 0.08 -0.04 7.75 7.92 2jsyA1 ARG 109 H -0.01 0.17 -0.80 -0.55 8.46 7.27 2jsyA1 ARG 109 HA -0.15 0.11 0.53 -0.75 4.34 4.07 2jsyA1 ARG 109 HB2 -0.03 0.04 0.03 -0.04 1.90 1.90 2jsyA1 ARG 109 HB3 -0.03 0.00 -0.11 -0.04 1.80 1.63 2jsyA1 ARG 109 HG2 -0.05 0.03 0.03 -0.04 1.67 1.64 2jsyA1 ARG 109 HG3 -0.07 -0.01 0.09 -0.04 1.67 1.64 2jsyA1 ARG 109 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 2jsyA1 ARG 109 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2jsyA1 ASP 110 H -0.04 0.26 0.08 -0.55 8.40 8.15 2jsyA1 ASP 110 HA -0.05 0.25 0.72 -0.75 4.63 4.81 2jsyA1 ASP 110 HB2 -0.01 0.07 -0.17 -0.04 2.71 2.56 2jsyA1 ASP 110 HB3 0.01 -0.10 0.06 -0.04 2.70 2.63 2jsyA1 MET 111 H -0.04 0.34 0.17 -0.55 8.47 8.39 2jsyA1 MET 111 HA -0.07 -0.10 0.14 -0.75 4.52 3.74 2jsyA1 MET 111 HB2 -0.21 0.26 -0.13 -0.04 2.15 2.04 2jsyA1 MET 111 HB3 -0.38 -0.08 0.10 -0.04 2.03 1.64 2jsyA1 MET 111 HG2 -0.24 0.18 -0.13 -0.04 2.63 2.40 2jsyA1 MET 111 HG3 -0.86 0.06 -0.07 -0.04 2.56 1.64 2jsyA1 MET 111 HE3 -0.09 -0.05 -0.12 -0.04 2.10 1.80 2jsyA1 SER 112 H 0.03 0.10 -0.58 -0.55 8.46 7.47 2jsyA1 SER 112 HA 0.07 0.16 0.22 -0.75 4.49 4.18 2jsyA1 SER 112 HB2 0.19 0.23 0.22 -0.04 3.95 4.56 2jsyA1 SER 112 HB3 0.26 -0.01 0.08 -0.04 3.93 4.22 2jsyA1 PHE 113 H 0.09 0.14 -0.09 -0.55 8.34 7.92 2jsyA1 PHE 113 HA -1.14 0.10 0.40 -0.75 4.62 3.23 2jsyA1 PHE 113 HB2 -0.52 0.08 -0.04 -0.04 3.15 2.63 2jsyA1 PHE 113 HB3 -0.29 -0.11 -0.02 -0.04 3.06 2.60 2jsyA1 PHE 113 HD2 -0.62 -0.03 -0.34 -0.04 7.28 6.25 2jsyA1 PHE 113 HE2 -0.59 0.04 -0.19 -0.04 7.38 6.60 2jsyA1 PHE 113 HZ -0.95 0.06 -0.18 -0.04 7.32 6.20 2jsyA1 GLY 114 H 0.08 -0.03 -0.43 -0.55 8.43 7.51 2jsyA1 GLY 114 HA2 0.19 -0.01 0.16 -0.51 4.01 3.84 2jsyA1 GLY 114 HA3 0.07 0.08 0.17 -0.51 4.01 3.81 2jsyA1 GLU 115 H 0.02 0.65 -0.17 -0.55 8.60 8.55 2jsyA1 GLU 115 HA 0.16 -0.02 0.54 -0.75 4.29 4.21 2jsyA1 GLU 115 HB2 0.08 0.03 0.08 -0.04 2.09 2.25 2jsyA1 GLU 115 HB3 0.07 0.08 0.11 -0.04 1.99 2.20 2jsyA1 GLU 115 HG2 0.08 0.05 -0.04 -0.04 2.34 2.39 2jsyA1 GLU 115 HG3 0.16 -0.06 0.03 -0.04 2.34 2.43 2jsyA1 ALA 116 H -0.02 0.52 -0.01 -0.55 8.40 8.34 2jsyA1 ALA 116 HA 0.06 0.08 0.24 -0.75 4.34 3.96 2jsyA1 ALA 116 HB3 0.07 -0.02 0.06 -0.04 1.41 1.47 2jsyA1 PHE 117 H -0.18 0.50 -0.20 -0.55 8.34 7.91 2jsyA1 PHE 117 HA -0.26 0.23 0.75 -0.75 4.62 4.59 2jsyA1 PHE 117 HB2 -1.13 0.03 -0.04 -0.04 3.15 1.96 2jsyA1 PHE 117 HB3 -0.56 -0.04 0.02 -0.04 3.06 2.44 2jsyA1 PHE 117 HD2 -1.59 -0.05 -0.23 -0.04 7.28 5.37 2jsyA1 PHE 117 HE2 -0.24 -0.06 -0.08 -0.04 7.38 6.96 2jsyA1 PHE 117 HZ -0.02 0.02 -0.09 -0.04 7.32 7.19 2jsyA1 GLY 118 H 0.03 0.39 -0.52 -0.55 8.43 7.78 2jsyA1 GLY 118 HA2 0.08 -0.18 0.39 -0.51 4.01 3.79 2jsyA1 GLY 118 HA3 0.06 0.20 -0.21 -0.51 4.01 3.54 2jsyA1 VAL 119 H 0.19 0.22 -0.36 -0.55 8.24 7.74 2jsyA1 VAL 119 HA 0.31 0.16 0.60 -0.75 4.13 4.44 2jsyA1 VAL 119 HB 0.33 -0.14 0.02 -0.04 2.12 2.28 2jsyA1 VAL 119 HG13 0.64 0.07 -0.20 -0.04 0.97 1.44 2jsyA1 VAL 119 HG23 0.34 -0.01 -0.22 -0.04 0.95 1.02 2jsyA1 TYR 120 H 0.25 0.52 -0.10 -0.55 8.29 8.41 2jsyA1 TYR 120 HA 0.06 0.09 0.52 -0.75 4.56 4.47 2jsyA1 TYR 120 HB2 0.07 -0.17 -0.20 -0.04 3.06 2.71 2jsyA1 TYR 120 HB3 0.04 -0.02 -0.09 -0.04 2.98 2.87 2jsyA1 TYR 120 HD2 0.04 -0.02 -0.13 -0.04 7.15 6.99 2jsyA1 TYR 120 HE2 0.04 0.02 -0.06 -0.04 6.85 6.82 2jsyA1 ILE 121 H 0.16 0.67 0.26 -0.55 8.25 8.80 2jsyA1 ILE 121 HA -0.05 0.19 0.75 -0.75 4.18 4.31 2jsyA1 ILE 121 HB -0.03 -0.29 0.12 -0.04 1.89 1.64 2jsyA1 ILE 121 HG12 0.05 0.03 -0.15 -0.04 1.49 1.39 2jsyA1 ILE 121 HG13 0.09 0.22 -0.14 -0.04 1.21 1.34 2jsyA1 ILE 121 HG23 -0.06 -0.04 -0.12 -0.04 0.93 0.66 2jsyA1 ILE 121 HD13 0.02 -0.04 -0.23 -0.04 0.88 0.59 2jsyA1 LYS 122 H -0.15 0.60 0.23 -0.55 8.42 8.55 2jsyA1 LYS 122 HA -0.41 0.09 0.28 -0.75 4.32 3.53 2jsyA1 LYS 122 HB2 -0.16 0.04 -0.26 -0.04 1.87 1.45 2jsyA1 LYS 122 HB3 -0.11 -0.09 -0.04 -0.04 1.79 1.51 2jsyA1 LYS 122 HG2 -0.13 0.01 -0.13 -0.04 1.46 1.18 2jsyA1 LYS 122 HG3 -0.18 0.00 -0.04 -0.04 1.46 1.20 2jsyA1 LYS 122 HD2 -0.07 -0.02 -0.07 -0.04 1.69 1.49 2jsyA1 LYS 122 HD3 -0.07 0.02 -0.04 -0.04 1.68 1.54 2jsyA1 LYS 122 HE2 -0.07 0.09 -0.04 -0.04 2.99 2.92 2jsyA1 LYS 122 HE3 -0.07 -0.07 -0.08 -0.04 2.99 2.73 2jsyA1 GLU 123 H -0.10 0.14 -0.01 -0.55 8.60 8.09 2jsyA1 GLU 123 HA -0.07 0.16 0.31 -0.75 4.29 3.93 2jsyA1 GLU 123 HB2 -0.06 -0.08 0.12 -0.04 2.09 2.03 2jsyA1 GLU 123 HB3 -0.05 0.10 0.03 -0.04 1.99 2.02 2jsyA1 GLU 123 HG2 -0.05 -0.25 0.14 -0.04 2.34 2.14 2jsyA1 GLU 123 HG3 -0.03 0.12 0.09 -0.04 2.34 2.48 2jsyA1 LEU 124 H -0.10 -0.02 -0.29 -0.55 8.37 7.42 2jsyA1 LEU 124 HA -0.12 0.22 0.53 -0.75 4.35 4.22 2jsyA1 LEU 124 HB2 -0.21 -0.01 -0.08 -0.04 1.64 1.31 2jsyA1 LEU 124 HB3 -0.20 -0.07 -0.08 -0.04 1.64 1.26 2jsyA1 LEU 124 HG -0.37 -0.01 -0.07 -0.04 1.64 1.15 2jsyA1 LEU 124 HD13 -0.30 0.02 -0.01 -0.04 0.93 0.61 2jsyA1 LEU 124 HD23 -1.32 -0.01 -0.07 -0.04 0.89 -0.55 2jsyA1 ARG 125 H -0.06 0.28 -0.21 -0.55 8.46 7.92 2jsyA1 ARG 125 HA 0.23 0.14 0.30 -0.75 4.34 4.26 2jsyA1 ARG 125 HB2 0.07 0.13 0.07 -0.04 1.90 2.12 2jsyA1 ARG 125 HB3 0.26 -0.08 0.19 -0.04 1.80 2.13 2jsyA1 ARG 125 HG2 0.14 0.03 -0.03 -0.04 1.67 1.76 2jsyA1 ARG 125 HG3 0.01 0.03 -0.39 -0.04 1.67 1.29 2jsyA1 ARG 125 HD2 0.05 0.02 -0.12 -0.04 3.22 3.13 2jsyA1 ARG 125 HD3 0.13 -0.06 -0.01 -0.04 3.22 3.24 2jsyA1 LEU 126 H 0.02 0.11 -0.03 -0.55 8.37 7.92 2jsyA1 LEU 126 HA -0.15 0.13 0.84 -0.75 4.35 4.42 2jsyA1 LEU 126 HB2 -0.17 -0.04 -0.12 -0.04 1.64 1.27 2jsyA1 LEU 126 HB3 -0.04 0.10 0.07 -0.04 1.64 1.72 2jsyA1 LEU 126 HG -0.14 0.20 -0.17 -0.04 1.64 1.49 2jsyA1 LEU 126 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.77 2jsyA1 LEU 126 HD23 -0.17 0.03 0.16 -0.04 0.89 0.87 2jsyA1 LEU 127 H -0.03 0.12 0.15 -0.55 8.37 8.06 2jsyA1 LEU 127 HA 0.14 0.09 0.58 -0.75 4.35 4.40 2jsyA1 LEU 127 HB2 0.04 0.03 -0.01 -0.04 1.64 1.66 2jsyA1 LEU 127 HB3 0.10 0.19 -0.25 -0.04 1.64 1.64 2jsyA1 LEU 127 HG 0.02 0.04 -0.27 -0.04 1.64 1.39 2jsyA1 LEU 127 HD13 0.13 -0.02 -0.17 -0.04 0.93 0.83 2jsyA1 LEU 127 HD23 0.01 -0.05 -0.11 -0.04 0.89 0.70 2jsyA1 ALA 128 H 0.19 0.52 0.15 -0.55 8.40 8.71 2jsyA1 ALA 128 HA 0.16 0.02 0.57 -0.75 4.34 4.34 2jsyA1 ALA 128 HB3 0.24 0.02 -0.03 -0.04 1.41 1.60 2jsyA1 ARG 129 H 0.16 0.12 0.13 -0.55 8.46 8.31 2jsyA1 ARG 129 HA 0.09 0.26 0.72 -0.75 4.34 4.66 2jsyA1 ARG 129 HB2 0.09 0.00 0.32 -0.04 1.90 2.27 2jsyA1 ARG 129 HB3 0.09 -0.08 0.33 -0.04 1.80 2.09 2jsyA1 ARG 129 HG2 0.04 0.23 0.22 -0.04 1.67 2.12 2jsyA1 ARG 129 HG3 0.03 -0.07 -0.07 -0.04 1.67 1.51 2jsyA1 ARG 129 HD2 0.04 0.24 0.33 -0.04 3.22 3.78 2jsyA1 ARG 129 HD3 0.04 -0.06 0.24 -0.04 3.22 3.40 2jsyA1 SER 130 H 0.05 0.53 0.31 -0.55 8.46 8.80 2jsyA1 SER 130 HA -0.15 0.10 0.83 -0.75 4.49 4.51 2jsyA1 SER 130 HB2 0.12 -0.06 -0.13 -0.04 3.95 3.85 2jsyA1 SER 130 HB3 -0.57 0.20 0.14 -0.04 3.93 3.66 2jsyA1 VAL 131 H -0.67 0.54 0.32 -0.55 8.24 7.88 2jsyA1 VAL 131 HA -0.10 0.20 0.75 -0.75 4.13 4.24 2jsyA1 VAL 131 HB -0.26 0.08 -0.05 -0.04 2.12 1.85 2jsyA1 VAL 131 HG13 -0.15 -0.02 -0.10 -0.04 0.97 0.66 2jsyA1 VAL 131 HG23 -0.51 0.00 -0.01 -0.04 0.95 0.40 2jsyA1 PHE 132 H 0.23 0.70 0.35 -0.55 8.34 9.07 2jsyA1 PHE 132 HA 0.27 0.16 0.65 -0.75 4.62 4.94 2jsyA1 PHE 132 HB2 0.30 -0.04 -0.07 -0.04 3.15 3.29 2jsyA1 PHE 132 HB3 0.35 0.07 0.01 -0.04 3.06 3.45 2jsyA1 PHE 132 HD2 0.18 0.07 -0.07 -0.04 7.28 7.41 2jsyA1 PHE 132 HE2 0.04 0.00 -0.15 -0.04 7.38 7.24 2jsyA1 PHE 132 HZ -0.13 0.08 -0.13 -0.04 7.32 7.10 2jsyA1 VAL 133 H 0.41 0.50 0.30 -0.55 8.24 8.89 2jsyA1 VAL 133 HA 0.25 0.25 0.88 -0.75 4.13 4.76 2jsyA1 VAL 133 HB 0.25 -0.09 -0.06 -0.04 2.12 2.17 2jsyA1 VAL 133 HG13 0.12 0.04 -0.13 -0.04 0.97 0.96 2jsyA1 VAL 133 HG23 0.17 0.03 -0.19 -0.04 0.95 0.91 2jsyA1 LEU 134 H 0.18 0.84 0.30 -0.55 8.37 9.15 2jsyA1 LEU 134 HA 0.17 0.15 0.79 -0.75 4.35 4.70 2jsyA1 LEU 134 HB2 0.19 0.01 -0.06 -0.04 1.64 1.74 2jsyA1 LEU 134 HB3 0.16 0.07 -0.21 -0.04 1.64 1.62 2jsyA1 LEU 134 HG 0.27 0.01 -0.36 -0.04 1.64 1.51 2jsyA1 LEU 134 HD13 0.36 -0.05 -0.43 -0.04 0.93 0.77 2jsyA1 LEU 134 HD23 0.30 0.00 -0.13 -0.04 0.89 1.02 2jsyA1 ASP 135 H 0.11 0.64 0.16 -0.55 8.40 8.76 2jsyA1 ASP 135 HA 0.07 0.13 0.61 -0.75 4.63 4.69 2jsyA1 ASP 135 HB2 0.07 0.12 0.11 -0.04 2.71 2.96 2jsyA1 ASP 135 HB3 0.07 0.00 0.14 -0.04 2.70 2.87 2jsyA1 GLU 136 H 0.05 0.20 0.04 -0.55 8.60 8.34 2jsyA1 GLU 136 HA 0.05 0.28 0.13 -0.75 4.29 4.00 2jsyA1 GLU 136 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 2jsyA1 GLU 136 HB3 0.03 0.02 -0.11 -0.04 1.99 1.89 2jsyA1 GLU 136 HG2 0.03 -0.12 -0.21 -0.04 2.34 2.01 2jsyA1 GLU 136 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 2jsyA1 ASN 137 H 0.05 0.03 -0.34 -0.55 8.53 7.72 2jsyA1 ASN 137 HA 0.03 0.16 0.51 -0.75 4.76 4.71 2jsyA1 ASN 137 HB2 0.04 -0.06 -0.10 -0.04 2.88 2.72 2jsyA1 ASN 137 HB3 0.02 0.07 0.13 -0.04 2.79 2.98 2jsyA1 ASN 137 HD21 0.04 -0.14 -0.00 -0.04 7.03 6.89 2jsyA1 ASN 137 HD22 0.03 0.07 -0.01 -0.04 7.74 7.78 2jsyA1 GLY 138 H 0.07 0.58 -0.47 -0.55 8.43 8.06 2jsyA1 GLY 138 HA2 0.12 0.07 0.16 -0.51 4.01 3.85 2jsyA1 GLY 138 HA3 0.08 0.13 0.56 -0.51 4.01 4.27 2jsyA1 LYS 139 H 0.07 -0.02 -0.26 -0.55 8.42 7.66 2jsyA1 LYS 139 HA 0.06 0.01 0.48 -0.75 4.32 4.12 2jsyA1 LYS 139 HB2 0.04 0.06 -0.00 -0.04 1.87 1.93 2jsyA1 LYS 139 HB3 0.06 -0.08 0.06 -0.04 1.79 1.78 2jsyA1 LYS 139 HG2 0.05 0.09 -0.17 -0.04 1.46 1.38 2jsyA1 LYS 139 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.37 2jsyA1 LYS 139 HD2 0.02 0.15 0.01 -0.04 1.69 1.83 2jsyA1 LYS 139 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2jsyA1 LYS 139 HE2 0.04 -0.08 -0.02 -0.04 2.99 2.89 2jsyA1 LYS 139 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2jsyA1 VAL 140 H 0.06 0.11 0.15 -0.55 8.24 8.00 2jsyA1 VAL 140 HA 0.18 0.19 0.66 -0.75 4.13 4.40 2jsyA1 VAL 140 HB 0.11 0.01 -0.17 -0.04 2.12 2.03 2jsyA1 VAL 140 HG13 0.10 0.03 -0.03 -0.04 0.97 1.03 2jsyA1 VAL 140 HG23 -0.05 -0.03 0.04 -0.04 0.95 0.87 2jsyA1 VAL 141 H 0.18 0.74 0.49 -0.55 8.24 9.10 2jsyA1 VAL 141 HA 0.10 0.08 0.70 -0.75 4.13 4.25 2jsyA1 VAL 141 HB 0.12 -0.03 -0.06 -0.04 2.12 2.11 2jsyA1 VAL 141 HG13 0.14 0.01 -0.26 -0.04 0.97 0.81 2jsyA1 VAL 141 HG23 0.08 0.01 -0.00 -0.04 0.95 0.99 2jsyA1 TYR 142 H 0.25 0.33 0.34 -0.55 8.29 8.65 2jsyA1 TYR 142 HA 0.06 0.13 0.37 -0.75 4.56 4.36 2jsyA1 TYR 142 HB2 0.08 0.13 -0.07 -0.04 3.06 3.16 2jsyA1 TYR 142 HB3 0.11 -0.10 -0.04 -0.04 2.98 2.91 2jsyA1 TYR 142 HD2 -0.01 0.07 -0.20 -0.04 7.15 6.97 2jsyA1 TYR 142 HE2 -0.06 -0.01 -0.15 -0.04 6.85 6.59 2jsyA1 ALA 143 H -0.78 0.36 0.14 -0.55 8.40 7.58 2jsyA1 ALA 143 HA -0.23 0.19 0.57 -0.75 4.34 4.10 2jsyA1 ALA 143 HB3 0.09 0.02 -0.14 -0.04 1.41 1.34 2jsyA1 GLU 144 H -0.74 0.49 0.32 -0.55 8.60 8.13 2jsyA1 GLU 144 HA -0.20 0.14 0.47 -0.75 4.29 3.95 2jsyA1 GLU 144 HB2 -0.11 0.07 0.00 -0.04 2.09 2.02 2jsyA1 GLU 144 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.88 2jsyA1 GLU 144 HG2 0.02 -0.06 -0.06 -0.04 2.34 2.20 2jsyA1 GLU 144 HG3 -0.04 -0.02 -0.33 -0.04 2.34 1.91 2jsyA1 TYR 145 H 0.06 0.28 0.11 -0.55 8.29 8.18 2jsyA1 TYR 145 HA -0.03 0.16 0.88 -0.75 4.56 4.82 2jsyA1 TYR 145 HB2 0.00 0.03 0.12 -0.04 3.06 3.17 2jsyA1 TYR 145 HB3 0.03 0.05 -0.07 -0.04 2.98 2.94 2jsyA1 TYR 145 HD2 0.06 0.01 -0.10 -0.04 7.15 7.07 2jsyA1 TYR 145 HE2 0.18 0.11 -0.15 -0.04 6.85 6.95 2jsyA1 VAL 146 H 0.07 0.56 0.20 -0.55 8.24 8.52 2jsyA1 VAL 146 HA 0.02 0.00 0.31 -0.75 4.13 3.71 2jsyA1 VAL 146 HB 0.04 0.05 -0.03 -0.04 2.12 2.13 2jsyA1 VAL 146 HG13 -0.01 -0.04 -0.34 -0.04 0.97 0.55 2jsyA1 VAL 146 HG23 -0.00 0.05 -0.12 -0.04 0.95 0.83 2jsyA1 SER 147 H 0.02 0.17 0.22 -0.55 8.46 8.32 2jsyA1 SER 147 HA 0.03 0.19 0.34 -0.75 4.49 4.30 2jsyA1 SER 147 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.91 2jsyA1 SER 147 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 2jsyA1 GLU 148 H 0.01 0.21 -0.62 -0.55 8.60 7.66 2jsyA1 GLU 148 HA 0.02 0.14 0.70 -0.75 4.29 4.39 2jsyA1 GLU 148 HB2 -0.01 0.11 -0.05 -0.04 2.09 2.10 2jsyA1 GLU 148 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 2jsyA1 GLU 148 HG2 -0.04 0.10 -0.12 -0.04 2.34 2.23 2jsyA1 GLU 148 HG3 -0.06 -0.28 -0.18 -0.04 2.34 1.77 2jsyA1 ALA 149 H 0.04 0.81 0.35 -0.55 8.40 9.05 2jsyA1 ALA 149 HA 0.05 0.16 0.55 -0.75 4.34 4.34 2jsyA1 ALA 149 HB3 0.16 -0.01 0.22 -0.04 1.41 1.73 2jsyA1 THR 150 H -0.15 -0.02 -0.17 -0.55 8.28 7.40 2jsyA1 THR 150 HA -0.13 0.14 0.65 -0.75 4.39 4.30 2jsyA1 THR 150 HB -0.14 0.08 0.16 -0.04 4.32 4.38 2jsyA1 THR 150 HG23 -0.49 0.00 0.07 -0.04 1.22 0.76 2jsyA1 ASN 151 H -0.02 0.32 -0.56 -0.55 8.53 7.72 2jsyA1 ASN 151 HA 0.07 0.14 0.71 -0.75 4.76 4.92 2jsyA1 ASN 151 HB2 -0.02 -0.00 -0.05 -0.04 2.88 2.76 2jsyA1 ASN 151 HB3 -0.03 0.02 0.01 -0.04 2.79 2.76 2jsyA1 ASN 151 HD21 -0.04 -0.09 -0.07 -0.04 7.03 6.78 2jsyA1 ASN 151 HD22 -0.10 0.07 -0.04 -0.04 7.74 7.63 2jsyA1 HIS 152 H -0.15 0.19 0.15 -0.55 8.41 8.06 2jsyA1 HIS 152 HA -0.01 0.22 0.90 -0.75 4.63 4.98 2jsyA1 HIS 152 HB2 0.01 0.06 0.03 -0.04 3.26 3.32 2jsyA1 HIS 152 HB3 -0.00 -0.03 -0.14 -0.04 3.20 2.98 2jsyA1 HIS 152 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.89 2jsyA1 HIS 152 HE1 0.05 -0.01 -0.03 -0.04 7.75 7.73 2jsyA1 PRO 153 HA -0.05 0.11 0.57 -0.51 4.44 4.56 2jsyA1 PRO 153 HB2 -0.01 0.12 -0.06 -0.04 2.28 2.29 2jsyA1 PRO 153 HB3 -0.02 0.01 -0.03 -0.04 2.02 1.94 2jsyA1 PRO 153 HG2 -0.06 0.01 -0.21 -0.04 2.03 1.73 2jsyA1 PRO 153 HG3 -0.08 0.06 -0.11 -0.04 2.03 1.86 2jsyA1 PRO 153 HD2 0.07 0.06 0.12 -0.04 3.68 3.90 2jsyA1 PRO 153 HD3 0.01 0.19 0.12 -0.04 3.65 3.93 2jsyA1 ASN 154 H -0.02 0.16 0.14 -0.55 8.53 8.26 2jsyA1 ASN 154 HA -0.07 0.11 0.76 -0.75 4.76 4.81 2jsyA1 ASN 154 HB2 -0.06 0.09 0.16 -0.04 2.88 3.02 2jsyA1 ASN 154 HB3 -0.03 0.01 0.18 -0.04 2.79 2.92 2jsyA1 ASN 154 HD21 -0.08 0.08 0.05 -0.04 7.03 7.04 2jsyA1 ASN 154 HD22 -0.13 0.02 0.03 -0.04 7.74 7.63 2jsyA1 TYR 155 H -0.24 0.24 0.15 -0.55 8.29 7.89 2jsyA1 TYR 155 HA -0.10 0.16 0.44 -0.75 4.56 4.30 2jsyA1 TYR 155 HB2 0.17 0.00 0.07 -0.04 3.06 3.27 2jsyA1 TYR 155 HB3 -0.01 0.10 -0.02 -0.04 2.98 3.00 2jsyA1 TYR 155 HD2 0.14 0.03 -0.12 -0.04 7.15 7.16 2jsyA1 TYR 155 HE2 0.05 0.06 -0.02 -0.04 6.85 6.89 2jsyA1 GLU 156 H -0.27 0.07 -0.12 -0.55 8.60 7.73 2jsyA1 GLU 156 HA 0.03 0.14 0.45 -0.75 4.29 4.15 2jsyA1 GLU 156 HB2 -0.10 0.00 0.03 -0.04 2.09 1.98 2jsyA1 GLU 156 HB3 -0.06 0.07 0.04 -0.04 1.99 2.01 2jsyA1 GLU 156 HG2 -0.23 0.07 0.02 -0.04 2.34 2.16 2jsyA1 GLU 156 HG3 -0.43 -0.11 0.08 -0.04 2.34 1.84 2jsyA1 LYS 157 H -0.08 0.07 -0.31 -0.55 8.42 7.54 2jsyA1 LYS 157 HA -0.04 0.05 0.20 -0.75 4.32 3.78 2jsyA1 LYS 157 HB2 -0.05 0.14 0.06 -0.04 1.87 1.98 2jsyA1 LYS 157 HB3 0.13 0.04 0.02 -0.04 1.79 1.94 2jsyA1 LYS 157 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 2jsyA1 LYS 157 HG3 -0.03 -0.13 -0.01 -0.04 1.46 1.25 2jsyA1 LYS 157 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 2jsyA1 LYS 157 HD3 0.09 0.04 0.03 -0.04 1.68 1.81 2jsyA1 LYS 157 HE2 0.07 0.03 0.01 -0.04 2.99 3.06 2jsyA1 LYS 157 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2jsyA1 PRO 158 HA -0.66 0.07 0.52 -0.51 4.44 3.87 2jsyA1 PRO 158 HB2 0.18 0.07 -0.13 -0.04 2.28 2.36 2jsyA1 PRO 158 HB3 -0.63 -0.01 -0.11 -0.04 2.02 1.23 2jsyA1 PRO 158 HG2 0.09 0.20 0.01 -0.04 2.03 2.29 2jsyA1 PRO 158 HG3 -0.33 0.02 -0.05 -0.04 2.03 1.62 2jsyA1 PRO 158 HD2 -0.16 -0.06 -0.19 -0.04 3.68 3.22 2jsyA1 PRO 158 HD3 -0.69 0.13 0.00 -0.04 3.65 3.05 2jsyA1 ILE 159 H 0.08 0.31 -0.44 -0.55 8.25 7.65 2jsyA1 ILE 159 HA -0.00 0.04 0.45 -0.75 4.18 3.91 2jsyA1 ILE 159 HB 0.09 0.05 0.23 -0.04 1.89 2.22 2jsyA1 ILE 159 HG12 0.25 0.09 0.06 -0.04 1.49 1.85 2jsyA1 ILE 159 HG13 0.19 -0.05 -0.01 -0.04 1.21 1.30 2jsyA1 ILE 159 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2jsyA1 ILE 159 HD13 -0.25 0.04 -0.06 -0.04 0.88 0.57 2jsyA1 GLU 160 H -0.01 0.68 -0.03 -0.55 8.60 8.69 2jsyA1 GLU 160 HA 0.01 0.03 0.40 -0.75 4.29 3.97 2jsyA1 GLU 160 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 2jsyA1 GLU 160 HB3 0.02 -0.01 0.02 -0.04 1.99 1.97 2jsyA1 GLU 160 HG2 0.00 -0.01 0.00 -0.04 2.34 2.30 2jsyA1 GLU 160 HG3 -0.00 0.09 -0.05 -0.04 2.34 2.34 2jsyA1 ALA 161 H -0.01 0.47 -0.18 -0.55 8.40 8.13 2jsyA1 ALA 161 HA 0.07 0.03 0.34 -0.75 4.34 4.03 2jsyA1 ALA 161 HB3 0.12 0.03 0.06 -0.04 1.41 1.58 2jsyA1 ALA 162 H 0.02 0.57 -0.23 -0.55 8.40 8.22 2jsyA1 ALA 162 HA 0.05 -0.01 0.43 -0.75 4.34 4.04 2jsyA1 ALA 162 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2jsyA1 LYS 163 H 0.01 0.69 -0.05 -0.55 8.42 8.51 2jsyA1 LYS 163 HA 0.00 0.00 0.44 -0.75 4.32 4.02 2jsyA1 LYS 163 HB2 0.01 0.07 0.19 -0.04 1.87 2.10 2jsyA1 LYS 163 HB3 0.01 -0.04 0.00 -0.04 1.79 1.72 2jsyA1 LYS 163 HG2 -0.00 0.01 0.04 -0.04 1.46 1.46 2jsyA1 LYS 163 HG3 -0.00 0.16 0.02 -0.04 1.46 1.60 2jsyA1 LYS 163 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 2jsyA1 LYS 163 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2jsyA1 LYS 163 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.96 2jsyA1 LYS 163 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.84 2jsyA1 ALA 164 H 0.03 0.71 -0.15 -0.55 8.40 8.44 2jsyA1 ALA 164 HA 0.02 -0.03 0.25 -0.75 4.34 3.82 2jsyA1 ALA 164 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2jsyA1 LEU 165 H 0.03 0.31 -0.51 -0.55 8.37 7.66 2jsyA1 LEU 165 HA 0.03 0.05 0.72 -0.75 4.35 4.40 2jsyA1 LEU 165 HB2 0.04 0.14 0.13 -0.04 1.64 1.91 2jsyA1 LEU 165 HB3 0.04 -0.11 -0.04 -0.04 1.64 1.49 2jsyA1 LEU 165 HG 0.06 0.18 0.00 -0.04 1.64 1.84 2jsyA1 LEU 165 HD13 0.07 -0.05 -0.08 -0.04 0.93 0.83 2jsyA1 LEU 165 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 2jsyA1 VAL 166 H 0.02 0.59 0.12 -0.55 8.24 8.42 2jsyA1 VAL 166 HA 0.01 -0.06 0.29 -0.75 4.13 3.61 2jsyA1 VAL 166 HB 0.00 0.06 0.09 -0.04 2.12 2.22 2jsyA1 VAL 166 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 2jsyA1 VAL 166 HG23 0.00 -0.00 -0.06 -0.04 0.95 0.85 2jsyA1 LYS 167 H 0.01 0.37 -0.23 -0.55 8.42 8.02 2jsyA1 LYS 167 HA 0.00 0.04 0.06 -0.75 4.32 3.66 2jsyA1 LYS 167 HB2 0.01 0.35 0.01 -0.04 1.87 2.20 2jsyA1 LYS 167 HB3 0.01 0.00 -0.03 -0.04 1.79 1.73 2jsyA1 LYS 167 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 2jsyA1 LYS 167 HG3 0.00 -0.01 0.00 -0.04 1.46 1.42 2jsyA1 LYS 167 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.56 2jsyA1 LYS 167 HD3 0.01 0.06 -0.07 -0.04 1.68 1.64 2jsyA1 LYS 167 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 2jsyA1 LYS 167 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92