============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 18.416 79.649 4.638 -99.200 -91.000 TYR 15 0.840 21.840 82.071 13.828 -99.200 -91.000 TYR 16 0.840 14.121 81.020 10.486 -99.200 -91.000 PHE 28 1.000 1.942 85.700 11.811 -99.200 -91.000 PHE 32 1.000 12.338 86.136 18.970 -99.200 -91.000 TRP 40 1.040 8.514 94.210 10.251 -99.200 -91.000 TRP6 40 1.020 8.517 92.625 8.494 -99.200 -91.000 HIS 45 0.900 -6.879 92.929 5.464 -99.200 -91.000 TRP 54 1.040 2.428 87.788 -3.963 -99.200 -91.000 TRP6 54 1.020 3.374 87.559 -6.097 -99.200 -91.000 HIS 56 0.900 8.219 85.239 3.601 -99.200 -91.000 HIS 57 0.900 3.353 80.917 8.302 -99.200 -91.000 TYR 59 0.840 -2.984 89.689 12.818 -99.200 -91.000 TYR 67 0.840 -7.548 94.056 14.747 -99.200 -91.000 PHE 74 1.000 4.417 99.381 9.826 -99.200 -91.000 HIS 77 0.900 12.343 104.144 4.845 -99.200 -91.000 TYR 78 0.840 13.827 96.853 9.315 -99.200 -91.000 TYR 86 0.840 -3.430 97.724 8.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lyaA1 GLY 1 HA2 -0.01 -0.09 0.12 -0.51 4.01 3.52 1lyaA1 GLY 1 HA3 -0.01 -0.02 0.18 -0.51 4.01 3.66 1lyaA1 PRO 2 HA -0.02 0.01 0.64 -0.51 4.44 4.57 1lyaA1 PRO 2 HB2 -0.02 0.02 -0.04 -0.04 2.28 2.20 1lyaA1 PRO 2 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 1lyaA1 PRO 2 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 1lyaA1 PRO 2 HG3 -0.02 0.00 0.05 -0.04 2.03 2.03 1lyaA1 PRO 2 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1lyaA1 PRO 2 HD3 -0.01 0.09 0.07 -0.04 3.65 3.75 1lyaA1 ILE 3 H -0.03 0.10 0.10 -0.55 8.25 7.88 1lyaA1 ILE 3 HA -0.02 0.20 0.67 -0.75 4.18 4.28 1lyaA1 ILE 3 HB -0.03 -0.09 0.12 -0.04 1.89 1.86 1lyaA1 ILE 3 HG12 -0.01 -0.05 0.07 -0.04 1.49 1.46 1lyaA1 ILE 3 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.16 1lyaA1 ILE 3 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 1lyaA1 ILE 3 HD13 -0.01 0.03 -0.15 -0.04 0.88 0.72 1lyaA1 PRO 4 HA -0.06 0.06 0.64 -0.51 4.44 4.57 1lyaA1 PRO 4 HB2 -0.03 -0.03 -0.05 -0.04 2.28 2.13 1lyaA1 PRO 4 HB3 -0.03 0.01 -0.01 -0.04 2.02 1.94 1lyaA1 PRO 4 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 1lyaA1 PRO 4 HG3 -0.02 0.05 -0.10 -0.04 2.03 1.92 1lyaA1 PRO 4 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1lyaA1 PRO 4 HD3 -0.02 0.36 0.23 -0.04 3.65 4.18 1lyaA1 GLU 5 H -0.10 0.24 0.13 -0.55 8.60 8.33 1lyaA1 GLU 5 HA -0.05 0.16 0.85 -0.75 4.29 4.50 1lyaA1 GLU 5 HB2 -0.26 0.01 0.06 -0.04 2.09 1.85 1lyaA1 GLU 5 HB3 -0.21 -0.01 -0.18 -0.04 1.99 1.55 1lyaA1 GLU 5 HG2 -0.09 0.05 -0.12 -0.04 2.34 2.14 1lyaA1 GLU 5 HG3 -0.34 -0.02 -0.08 -0.04 2.34 1.86 1lyaA1 VAL 6 H -0.02 0.15 0.13 -0.55 8.24 7.95 1lyaA1 VAL 6 HA -0.03 0.10 0.66 -0.75 4.13 4.11 1lyaA1 VAL 6 HB -0.00 -0.04 0.13 -0.04 2.12 2.17 1lyaA1 VAL 6 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1lyaA1 VAL 6 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.85 1lyaA1 LEU 7 H -0.02 0.15 0.19 -0.55 8.37 8.15 1lyaA1 LEU 7 HA 0.01 0.23 0.95 -0.75 4.35 4.78 1lyaA1 LEU 7 HB2 0.04 -0.04 0.05 -0.04 1.64 1.65 1lyaA1 LEU 7 HB3 0.07 0.04 0.01 -0.04 1.64 1.72 1lyaA1 LEU 7 HG -0.05 0.05 -0.12 -0.04 1.64 1.48 1lyaA1 LEU 7 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1lyaA1 LEU 7 HD23 0.02 -0.00 -0.30 -0.04 0.89 0.57 1lyaA1 LYS 8 H -0.23 0.72 0.41 -0.55 8.42 8.77 1lyaA1 LYS 8 HA -0.13 0.15 0.84 -0.75 4.32 4.43 1lyaA1 LYS 8 HB2 -0.82 0.02 0.08 -0.04 1.87 1.12 1lyaA1 LYS 8 HB3 -0.39 -0.03 -0.06 -0.04 1.79 1.28 1lyaA1 LYS 8 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 1lyaA1 LYS 8 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 1lyaA1 LYS 8 HD2 -0.07 -0.02 -0.09 -0.04 1.69 1.47 1lyaA1 LYS 8 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.61 1lyaA1 LYS 8 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1lyaA1 LYS 8 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 1lyaA1 ASN 9 H -0.16 0.23 0.11 -0.55 8.53 8.17 1lyaA1 ASN 9 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1lyaA1 ASN 9 HD22 0.03 0.05 -0.03 -0.04 7.74 7.75 1lyaA1 ASN 9 HA -0.53 0.23 0.89 -0.75 4.76 4.60 1lyaA1 ASN 9 HB2 -0.09 0.08 -0.10 -0.04 2.88 2.72 1lyaA1 ASN 9 HB3 -0.10 0.00 0.17 -0.04 2.79 2.81 1lyaA1 TYR 10 H -0.11 0.84 0.28 -0.55 8.29 8.76 1lyaA1 TYR 10 HA -0.04 0.17 0.99 -0.75 4.56 4.92 1lyaA1 TYR 10 HB2 0.22 0.03 0.05 -0.04 3.06 3.32 1lyaA1 TYR 10 HB3 0.10 -0.00 0.24 -0.04 2.98 3.28 1lyaA1 TYR 10 HD2 0.03 -0.01 0.03 -0.04 7.15 7.16 1lyaA1 TYR 10 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1lyaA1 MET 11 H -0.21 0.28 0.04 -0.55 8.47 8.03 1lyaA1 MET 11 HA -0.22 0.08 0.30 -0.75 4.52 3.93 1lyaA1 MET 11 HB2 -0.98 -0.04 -0.34 -0.04 2.15 0.74 1lyaA1 MET 11 HB3 -0.32 0.06 0.08 -0.04 2.03 1.81 1lyaA1 MET 11 HG2 -0.31 0.02 0.01 -0.04 2.63 2.32 1lyaA1 MET 11 HG3 -0.19 0.03 0.08 -0.04 2.56 2.44 1lyaA1 MET 11 HE3 -0.09 0.01 0.02 -0.04 2.10 2.00 1lyaA1 ASP 12 H -0.24 0.05 -0.44 -0.55 8.40 7.23 1lyaA1 ASP 12 HA -0.17 -0.01 0.16 -0.75 4.63 3.86 1lyaA1 ASP 12 HB2 -0.03 0.22 0.09 -0.04 2.71 2.94 1lyaA1 ASP 12 HB3 0.05 0.01 0.21 -0.04 2.70 2.92 1lyaA1 ALA 13 H -0.17 0.35 -0.23 -0.55 8.40 7.80 1lyaA1 ALA 13 HA 0.05 0.22 0.90 -0.75 4.34 4.75 1lyaA1 ALA 13 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.31 1lyaA1 GLN 14 H -0.06 0.43 0.20 -0.55 8.47 8.49 1lyaA1 GLN 14 HE21 0.14 0.00 -0.05 -0.04 6.97 7.01 1lyaA1 GLN 14 HE22 0.15 0.03 -0.09 -0.04 7.69 7.74 1lyaA1 GLN 14 HA 0.16 0.21 0.92 -0.75 4.36 4.89 1lyaA1 GLN 14 HB2 0.36 -0.08 0.17 -0.04 2.15 2.56 1lyaA1 GLN 14 HB3 0.29 0.02 -0.07 -0.04 2.02 2.22 1lyaA1 GLN 14 HG2 0.12 0.06 -0.06 -0.04 2.40 2.48 1lyaA1 GLN 14 HG3 0.17 -0.05 -0.37 -0.04 2.39 2.10 1lyaA1 TYR 15 H 0.31 0.25 0.10 -0.55 8.29 8.40 1lyaA1 TYR 15 HA -0.09 0.36 1.10 -0.75 4.56 5.18 1lyaA1 TYR 15 HB2 0.04 -0.03 0.13 -0.04 3.06 3.15 1lyaA1 TYR 15 HB3 -0.01 0.04 0.03 -0.04 2.98 3.00 1lyaA1 TYR 15 HD2 -0.01 0.03 -0.20 -0.04 7.15 6.93 1lyaA1 TYR 15 HE2 -0.01 0.09 -0.20 -0.04 6.85 6.70 1lyaA1 TYR 16 H -0.38 0.44 0.28 -0.55 8.29 8.08 1lyaA1 TYR 16 HA 0.11 0.22 0.97 -0.75 4.56 5.10 1lyaA1 TYR 16 HB2 -0.01 0.01 -0.12 -0.04 3.06 2.89 1lyaA1 TYR 16 HB3 -0.01 -0.02 -0.37 -0.04 2.98 2.54 1lyaA1 TYR 16 HD2 0.01 -0.02 -0.38 -0.04 7.15 6.72 1lyaA1 TYR 16 HE2 0.00 0.00 -0.12 -0.04 6.85 6.70 1lyaA1 GLY 17 H 0.24 0.60 0.42 -0.55 8.43 9.14 1lyaA1 GLY 17 HA2 0.14 0.15 0.93 -0.51 4.01 4.72 1lyaA1 GLY 17 HA3 0.31 0.08 0.30 -0.51 4.01 4.19 1lyaA1 GLU 18 H 0.14 0.18 0.23 -0.55 8.60 8.61 1lyaA1 GLU 18 HA 0.12 0.40 1.08 -0.75 4.29 5.14 1lyaA1 GLU 18 HB2 0.10 -0.04 0.02 -0.04 2.09 2.13 1lyaA1 GLU 18 HB3 0.08 -0.08 0.12 -0.04 1.99 2.07 1lyaA1 GLU 18 HG2 0.07 -0.01 -0.08 -0.04 2.34 2.29 1lyaA1 GLU 18 HG3 0.09 0.19 -0.05 -0.04 2.34 2.53 1lyaA1 ILE 19 H 0.12 0.62 0.39 -0.55 8.25 8.83 1lyaA1 ILE 19 HA 0.11 0.18 0.73 -0.75 4.18 4.44 1lyaA1 ILE 19 HB 0.07 0.13 0.12 -0.04 1.89 2.16 1lyaA1 ILE 19 HG12 -0.02 -0.03 -0.18 -0.04 1.49 1.21 1lyaA1 ILE 19 HG13 0.12 -0.06 -0.29 -0.04 1.21 0.94 1lyaA1 ILE 19 HG23 0.15 -0.02 -0.22 -0.04 0.93 0.80 1lyaA1 ILE 19 HD13 -0.10 0.01 -0.20 -0.04 0.88 0.55 1lyaA1 GLY 20 H 0.09 0.54 0.32 -0.55 8.43 8.83 1lyaA1 GLY 20 HA2 0.18 0.41 1.03 -0.51 4.01 5.11 1lyaA1 GLY 20 HA3 0.10 -0.05 0.24 -0.51 4.01 3.79 1lyaA1 ILE 21 H 0.29 0.62 0.30 -0.55 8.25 8.91 1lyaA1 ILE 21 HA 0.05 0.34 0.93 -0.75 4.18 4.74 1lyaA1 ILE 21 HB 0.15 -0.05 0.06 -0.04 1.89 2.01 1lyaA1 ILE 21 HG12 0.05 -0.00 -0.22 -0.04 1.49 1.28 1lyaA1 ILE 21 HG13 -0.49 -0.05 -0.14 -0.04 1.21 0.50 1lyaA1 ILE 21 HG23 -0.28 -0.00 -0.15 -0.04 0.93 0.46 1lyaA1 ILE 21 HD13 -0.16 0.04 -0.16 -0.04 0.88 0.56 1lyaA1 GLY 22 H 0.11 0.54 0.07 -0.55 8.43 8.59 1lyaA1 GLY 22 HA2 0.18 -0.11 0.24 -0.51 4.01 3.81 1lyaA1 GLY 22 HA3 0.23 0.24 0.45 -0.51 4.01 4.42 1lyaA1 THR 23 H 0.11 0.12 0.11 -0.55 8.28 8.07 1lyaA1 THR 23 HA 0.06 0.16 0.71 -0.75 4.39 4.56 1lyaA1 THR 23 HB 0.06 -0.18 0.17 -0.04 4.32 4.32 1lyaA1 THR 23 HG23 0.04 0.04 -0.02 -0.04 1.22 1.23 1lyaA1 PRO 24 HA 0.04 0.06 0.33 -0.51 4.44 4.36 1lyaA1 PRO 24 HB2 0.02 0.11 -0.07 -0.04 2.28 2.30 1lyaA1 PRO 24 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1lyaA1 PRO 24 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1lyaA1 PRO 24 HG3 0.02 -0.02 0.06 -0.04 2.03 2.05 1lyaA1 PRO 24 HD2 0.02 0.19 0.32 -0.04 3.68 4.18 1lyaA1 PRO 24 HD3 0.03 0.11 0.40 -0.04 3.65 4.14 1lyaA1 PRO 25 HA 0.09 0.14 0.04 -0.51 4.44 4.21 1lyaA1 PRO 25 HB2 0.04 0.01 -0.08 -0.04 2.28 2.21 1lyaA1 PRO 25 HB3 0.07 -0.08 -0.10 -0.04 2.02 1.86 1lyaA1 PRO 25 HG2 0.04 0.03 -0.11 -0.04 2.03 1.94 1lyaA1 PRO 25 HG3 0.05 0.10 -0.05 -0.04 2.03 2.10 1lyaA1 PRO 25 HD2 0.03 0.11 0.09 -0.04 3.68 3.86 1lyaA1 PRO 25 HD3 0.04 0.03 0.17 -0.04 3.65 3.84 1lyaA1 GLN 26 H 0.16 0.54 0.22 -0.55 8.47 8.85 1lyaA1 GLN 26 HE21 -0.23 0.34 0.01 -0.04 6.97 7.05 1lyaA1 GLN 26 HE22 0.00 0.16 -0.18 -0.04 7.69 7.63 1lyaA1 GLN 26 HA -0.05 0.12 0.81 -0.75 4.36 4.48 1lyaA1 GLN 26 HB2 0.39 -0.05 0.19 -0.04 2.15 2.64 1lyaA1 GLN 26 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.99 1lyaA1 GLN 26 HG2 0.02 0.04 -0.01 -0.04 2.40 2.41 1lyaA1 GLN 26 HG3 0.15 0.17 0.06 -0.04 2.39 2.73 1lyaA1 CYS 27 H -0.18 0.16 0.06 -0.55 8.50 8.00 1lyaA1 CYS 27 HA 0.01 0.28 0.93 -0.75 4.58 5.05 1lyaA1 CYS 27 HB2 -0.07 -0.03 0.10 -0.04 2.97 2.93 1lyaA1 CYS 27 HB3 0.01 0.00 -0.02 -0.04 2.97 2.93 1lyaA1 PHE 28 H 0.18 0.64 0.39 -0.55 8.34 9.00 1lyaA1 PHE 28 HA 0.12 0.16 0.87 -0.75 4.62 5.02 1lyaA1 PHE 28 HB2 -0.04 -0.02 -0.08 -0.04 3.15 2.97 1lyaA1 PHE 28 HB3 -0.06 0.04 0.05 -0.04 3.06 3.06 1lyaA1 PHE 28 HD2 0.05 0.04 -0.10 -0.04 7.28 7.24 1lyaA1 PHE 28 HE2 0.17 0.01 -0.39 -0.04 7.38 7.13 1lyaA1 PHE 28 HZ 0.28 -0.12 -0.27 -0.04 7.32 7.17 1lyaA1 THR 29 H 0.04 0.22 0.20 -0.55 8.28 8.19 1lyaA1 THR 29 HA 0.08 0.35 0.96 -0.75 4.39 5.03 1lyaA1 THR 29 HB 0.11 -0.03 -0.07 -0.04 4.32 4.30 1lyaA1 THR 29 HG23 0.11 -0.01 -0.19 -0.04 1.22 1.09 1lyaA1 VAL 30 H -0.03 0.63 0.35 -0.55 8.24 8.64 1lyaA1 VAL 30 HA -0.29 0.20 0.90 -0.75 4.13 4.19 1lyaA1 VAL 30 HB -0.50 0.09 0.01 -0.04 2.12 1.67 1lyaA1 VAL 30 HG13 -0.33 0.00 -0.23 -0.04 0.97 0.37 1lyaA1 VAL 30 HG23 -0.70 -0.00 -0.21 -0.04 0.95 -0.00 1lyaA1 VAL 31 H -0.29 0.20 0.17 -0.55 8.24 7.77 1lyaA1 VAL 31 HA 0.06 0.21 1.02 -0.75 4.13 4.67 1lyaA1 VAL 31 HB 0.07 0.10 0.09 -0.04 2.12 2.33 1lyaA1 VAL 31 HG13 -0.14 -0.01 0.06 -0.04 0.97 0.84 1lyaA1 VAL 31 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.75 1lyaA1 PHE 32 H 0.24 0.26 0.07 -0.55 8.34 8.35 1lyaA1 PHE 32 HA -0.04 0.09 0.60 -0.75 4.62 4.51 1lyaA1 PHE 32 HB2 -0.02 -0.00 0.16 -0.04 3.15 3.26 1lyaA1 PHE 32 HB3 -0.02 0.03 0.02 -0.04 3.06 3.05 1lyaA1 PHE 32 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.18 1lyaA1 PHE 32 HE2 -0.00 -0.03 -0.12 -0.04 7.38 7.19 1lyaA1 PHE 32 HZ -0.00 0.04 -0.20 -0.04 7.32 7.11 1lyaA1 ASP 33 H -0.03 0.31 0.07 -0.55 8.40 8.20 1lyaA1 ASP 33 HA 0.03 0.12 0.74 -0.75 4.63 4.77 1lyaA1 ASP 33 HB2 -0.06 0.05 -0.10 -0.04 2.71 2.55 1lyaA1 ASP 33 HB3 -0.04 0.09 0.14 -0.04 2.70 2.84 1lyaA1 THR 34 H 0.03 0.24 0.14 -0.55 8.28 8.14 1lyaA1 THR 34 HA 0.03 0.19 0.51 -0.75 4.39 4.37 1lyaA1 THR 34 HB 0.02 0.02 0.17 -0.04 4.32 4.49 1lyaA1 THR 34 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1lyaA1 GLY 35 H 0.03 0.00 -0.66 -0.55 8.43 7.26 1lyaA1 GLY 35 HA2 0.04 0.21 0.84 -0.51 4.01 4.59 1lyaA1 GLY 35 HA3 0.05 -0.04 0.27 -0.51 4.01 3.77 1lyaA1 SER 36 H 0.06 0.46 -0.04 -0.55 8.46 8.39 1lyaA1 SER 36 HA 0.10 0.15 0.66 -0.75 4.49 4.64 1lyaA1 SER 36 HB2 0.24 -0.13 0.14 -0.04 3.95 4.15 1lyaA1 SER 36 HB3 0.26 0.04 -0.15 -0.04 3.93 4.04 1lyaA1 SER 37 H 0.08 0.07 0.14 -0.55 8.46 8.20 1lyaA1 SER 37 HA 0.03 0.26 0.83 -0.75 4.49 4.85 1lyaA1 SER 37 HB2 0.03 -0.02 0.01 -0.04 3.95 3.92 1lyaA1 SER 37 HB3 0.02 0.02 0.10 -0.04 3.93 4.02 1lyaA1 ASN 38 H 0.10 -0.01 0.09 -0.55 8.53 8.16 1lyaA1 ASN 38 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.91 1lyaA1 ASN 38 HD22 -0.09 0.04 -0.02 -0.04 7.74 7.63 1lyaA1 ASN 38 HA -0.01 0.23 0.87 -0.75 4.76 5.10 1lyaA1 ASN 38 HB2 0.15 -0.05 0.00 -0.04 2.88 2.94 1lyaA1 ASN 38 HB3 0.01 0.09 -0.04 -0.04 2.79 2.81 1lyaA1 LEU 39 H -0.06 0.20 0.15 -0.55 8.37 8.12 1lyaA1 LEU 39 HA -0.17 0.18 0.82 -0.75 4.35 4.42 1lyaA1 LEU 39 HB2 -0.12 0.06 -0.02 -0.04 1.64 1.52 1lyaA1 LEU 39 HB3 -0.10 -0.01 0.09 -0.04 1.64 1.57 1lyaA1 LEU 39 HG -0.18 -0.03 -0.35 -0.04 1.64 1.03 1lyaA1 LEU 39 HD13 -0.27 -0.01 -0.09 -0.04 0.93 0.51 1lyaA1 LEU 39 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.65 1lyaA1 TRP 40 H -0.41 0.33 0.10 -0.55 7.97 7.45 1lyaA1 TRP 40 HE1 0.29 -0.02 -0.15 -0.04 10.20 10.28 1lyaA1 TRP 40 HA -0.23 0.11 0.60 -0.75 4.62 4.35 1lyaA1 TRP 40 HB2 -0.04 0.04 -0.05 -0.04 3.23 3.14 1lyaA1 TRP 40 HB3 -0.18 0.04 -0.35 -0.04 3.23 2.69 1lyaA1 TRP 40 HD1 0.05 -0.03 -0.35 -0.04 7.22 6.86 1lyaA1 TRP 40 HE3 -0.06 0.05 -0.65 -0.04 7.59 6.88 1lyaA1 TRP 40 HZ2 -0.04 -0.02 -0.10 -0.04 7.44 7.23 1lyaA1 TRP 40 HZ3 -0.10 0.00 -0.16 -0.04 7.13 6.84 1lyaA1 TRP 40 HH2 -0.11 -0.00 -0.08 -0.04 7.19 6.96 1lyaA1 VAL 41 H 0.11 0.29 0.15 -0.55 8.24 8.24 1lyaA1 VAL 41 HA -0.14 0.17 0.65 -0.75 4.13 4.06 1lyaA1 VAL 41 HB -0.73 0.12 0.06 -0.04 2.12 1.53 1lyaA1 VAL 41 HG13 -0.60 -0.01 -0.26 -0.04 0.97 0.05 1lyaA1 VAL 41 HG23 -0.53 -0.01 -0.16 -0.04 0.95 0.21 1lyaA1 PRO 42 HA 0.15 0.01 0.64 -0.51 4.44 4.73 1lyaA1 PRO 42 HB2 0.21 0.10 -0.00 -0.04 2.28 2.54 1lyaA1 PRO 42 HB3 0.15 -0.01 0.07 -0.04 2.02 2.19 1lyaA1 PRO 42 HG2 0.17 0.09 0.04 -0.04 2.03 2.29 1lyaA1 PRO 42 HG3 0.25 -0.03 -0.00 -0.04 2.03 2.21 1lyaA1 PRO 42 HD2 0.15 0.30 0.28 -0.04 3.68 4.36 1lyaA1 PRO 42 HD3 0.09 0.10 0.19 -0.04 3.65 3.99 1lyaA1 SER 43 H 0.09 0.12 0.23 -0.55 8.46 8.35 1lyaA1 SER 43 HA 0.13 0.16 0.74 -0.75 4.49 4.77 1lyaA1 SER 43 HB2 -0.00 0.09 0.11 -0.04 3.95 4.11 1lyaA1 SER 43 HB3 0.09 0.02 -0.01 -0.04 3.93 3.99 1lyaA1 ILE 44 H -0.03 0.67 0.23 -0.55 8.25 8.58 1lyaA1 ILE 44 HA 0.02 0.15 0.59 -0.75 4.18 4.18 1lyaA1 ILE 44 HB -0.14 0.02 0.05 -0.04 1.89 1.78 1lyaA1 ILE 44 HG12 -0.32 0.02 0.15 -0.04 1.49 1.30 1lyaA1 ILE 44 HG13 -0.81 -0.07 -0.08 -0.04 1.21 0.21 1lyaA1 ILE 44 HG23 -0.05 0.02 -0.34 -0.04 0.93 0.52 1lyaA1 ILE 44 HD13 -0.31 -0.01 -0.07 -0.04 0.88 0.45 1lyaA1 HIS 45 H 0.01 -0.03 -0.39 -0.55 8.41 7.45 1lyaA1 HIS 45 HA 0.08 0.22 0.76 -0.75 4.63 4.94 1lyaA1 HIS 45 HB2 0.23 -0.05 0.07 -0.04 3.26 3.47 1lyaA1 HIS 45 HB3 0.12 0.02 0.15 -0.04 3.20 3.45 1lyaA1 HIS 45 HD2 0.04 0.08 -0.03 -0.04 6.97 7.02 1lyaA1 HIS 45 HE1 0.00 -0.08 0.03 -0.04 7.75 7.65 1lyaA1 CYS 46 H 0.11 0.27 -0.61 -0.55 8.50 7.72 1lyaA1 CYS 46 HA 0.10 0.00 0.54 -0.75 4.58 4.48 1lyaA1 CYS 46 HB2 0.08 -0.06 0.15 -0.04 2.97 3.09 1lyaA1 CYS 46 HB3 0.10 -0.04 0.18 -0.04 2.97 3.17 1lyaA1 LYS 47 H 0.07 0.05 0.16 -0.55 8.42 8.14 1lyaA1 LYS 47 HA 0.10 0.16 0.45 -0.75 4.32 4.27 1lyaA1 LYS 47 HB2 0.05 -0.05 0.06 -0.04 1.87 1.89 1lyaA1 LYS 47 HB3 0.06 -0.06 0.11 -0.04 1.79 1.86 1lyaA1 LYS 47 HG2 0.07 0.11 0.01 -0.04 1.46 1.60 1lyaA1 LYS 47 HG3 0.04 -0.00 0.10 -0.04 1.46 1.56 1lyaA1 LYS 47 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 1lyaA1 LYS 47 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1lyaA1 LYS 47 HE2 0.04 -0.07 0.05 -0.04 2.99 2.96 1lyaA1 LYS 47 HE3 0.04 0.05 0.02 -0.04 2.99 3.05 1lyaA1 LEU 48 H 0.11 0.16 0.14 -0.55 8.37 8.23 1lyaA1 LEU 48 HA 0.32 0.17 0.32 -0.75 4.35 4.41 1lyaA1 LEU 48 HB2 0.10 -0.01 0.16 -0.04 1.64 1.85 1lyaA1 LEU 48 HB3 0.15 -0.00 -0.02 -0.04 1.64 1.73 1lyaA1 LEU 48 HG 0.02 0.03 0.03 -0.04 1.64 1.69 1lyaA1 LEU 48 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 1lyaA1 LEU 48 HD23 0.11 0.01 -0.00 -0.04 0.89 0.97 1lyaA1 LEU 49 H 0.11 0.05 -0.18 -0.55 8.37 7.81 1lyaA1 LEU 49 HA 0.09 0.08 0.32 -0.75 4.35 4.08 1lyaA1 LEU 49 HB2 0.03 -0.05 -0.01 -0.04 1.64 1.57 1lyaA1 LEU 49 HB3 0.00 0.02 0.00 -0.04 1.64 1.62 1lyaA1 LEU 49 HG 0.02 0.03 0.03 -0.04 1.64 1.68 1lyaA1 LEU 49 HD13 0.06 -0.00 0.01 -0.04 0.93 0.95 1lyaA1 LEU 49 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 1lyaA1 ASP 50 H 0.10 0.57 -0.85 -0.55 8.40 7.67 1lyaA1 ASP 50 HA -0.11 0.05 0.56 -0.75 4.63 4.37 1lyaA1 ASP 50 HB2 -0.01 -0.07 0.05 -0.04 2.71 2.63 1lyaA1 ASP 50 HB3 0.05 0.24 0.15 -0.04 2.70 3.10 1lyaA1 ILE 51 H -0.34 0.49 0.15 -0.55 8.25 8.00 1lyaA1 ILE 51 HA -2.37 0.13 0.31 -0.75 4.18 1.50 1lyaA1 ILE 51 HB -0.43 -0.05 0.15 -0.04 1.89 1.52 1lyaA1 ILE 51 HG12 -0.96 0.02 0.02 -0.04 1.49 0.52 1lyaA1 ILE 51 HG13 -0.40 0.16 0.05 -0.04 1.21 0.98 1lyaA1 ILE 51 HG23 -0.80 0.01 -0.06 -0.04 0.93 0.04 1lyaA1 ILE 51 HD13 -0.18 -0.01 0.05 -0.04 0.88 0.69 1lyaA1 ALA 52 H -0.26 0.10 -0.10 -0.55 8.40 7.60 1lyaA1 ALA 52 HA -0.03 0.08 0.29 -0.75 4.34 3.92 1lyaA1 ALA 52 HB3 -0.02 0.01 0.04 -0.04 1.41 1.39 1lyaA1 CYS 53 H -0.09 0.22 -0.52 -0.55 8.50 7.56 1lyaA1 CYS 53 HA 0.17 0.03 0.25 -0.75 4.58 4.28 1lyaA1 CYS 53 HB2 0.08 -0.15 0.08 -0.04 2.97 2.93 1lyaA1 CYS 53 HB3 0.13 0.30 0.09 -0.04 2.97 3.46 1lyaA1 TRP 54 H -0.05 0.41 -0.23 -0.55 7.97 7.55 1lyaA1 TRP 54 HE1 0.02 0.15 -0.08 -0.04 10.20 10.25 1lyaA1 TRP 54 HA 0.04 0.03 0.26 -0.75 4.62 4.19 1lyaA1 TRP 54 HB2 0.02 0.04 0.06 -0.04 3.23 3.30 1lyaA1 TRP 54 HB3 0.01 -0.06 0.07 -0.04 3.23 3.22 1lyaA1 TRP 54 HD1 0.03 -0.05 -0.09 -0.04 7.22 7.07 1lyaA1 TRP 54 HE3 0.01 0.01 0.00 -0.04 7.59 7.56 1lyaA1 TRP 54 HZ2 0.01 0.06 -0.04 -0.04 7.44 7.43 1lyaA1 TRP 54 HZ3 0.01 -0.03 -0.00 -0.04 7.13 7.06 1lyaA1 TRP 54 HH2 0.01 -0.04 -0.02 -0.04 7.19 7.10 1lyaA1 ILE 55 H 0.12 0.26 -0.34 -0.55 8.25 7.75 1lyaA1 ILE 55 HA 0.05 0.18 0.79 -0.75 4.18 4.44 1lyaA1 ILE 55 HB -0.15 -0.05 0.17 -0.04 1.89 1.81 1lyaA1 ILE 55 HG12 -0.03 0.07 0.03 -0.04 1.49 1.52 1lyaA1 ILE 55 HG13 -0.27 0.08 -0.06 -0.04 1.21 0.92 1lyaA1 ILE 55 HG23 0.10 -0.02 -0.09 -0.04 0.93 0.88 1lyaA1 ILE 55 HD13 -0.07 -0.04 -0.02 -0.04 0.88 0.71 1lyaA1 HIS 56 H 0.17 0.46 -0.40 -0.55 8.41 8.10 1lyaA1 HIS 56 HA -0.00 0.14 0.86 -0.75 4.63 4.87 1lyaA1 HIS 56 HB2 0.08 0.02 -0.02 -0.04 3.26 3.31 1lyaA1 HIS 56 HB3 0.05 -0.09 0.16 -0.04 3.20 3.28 1lyaA1 HIS 56 HD2 -0.14 -0.05 0.07 -0.04 6.97 6.82 1lyaA1 HIS 56 HE1 -0.05 -0.08 -0.03 -0.04 7.75 7.54 1lyaA1 HIS 57 H 0.18 0.11 0.19 -0.55 8.41 8.35 1lyaA1 HIS 57 HA 0.07 0.14 0.77 -0.75 4.63 4.86 1lyaA1 HIS 57 HB2 0.14 -0.07 0.09 -0.04 3.26 3.37 1lyaA1 HIS 57 HB3 -0.14 0.05 -0.01 -0.04 3.20 3.06 1lyaA1 HIS 57 HD2 0.01 0.06 -0.21 -0.04 6.97 6.78 1lyaA1 HIS 57 HE1 -0.06 -0.05 -0.03 -0.04 7.75 7.57 1lyaA1 LYS 58 H 0.20 0.20 0.15 -0.55 8.42 8.42 1lyaA1 LYS 58 HA 0.29 0.20 0.49 -0.75 4.32 4.55 1lyaA1 LYS 58 HB2 0.10 -0.03 -0.05 -0.04 1.87 1.85 1lyaA1 LYS 58 HB3 0.12 -0.06 -0.62 -0.04 1.79 1.18 1lyaA1 LYS 58 HG2 0.17 -0.02 -0.20 -0.04 1.46 1.36 1lyaA1 LYS 58 HG3 0.19 0.09 -0.36 -0.04 1.46 1.34 1lyaA1 LYS 58 HD2 0.08 -0.09 -0.00 -0.04 1.69 1.63 1lyaA1 LYS 58 HD3 0.12 -0.03 -0.02 -0.04 1.68 1.71 1lyaA1 LYS 58 HE2 0.11 -0.10 0.01 -0.04 2.99 2.97 1lyaA1 LYS 58 HE3 0.19 0.34 -0.03 -0.04 2.99 3.46 1lyaA1 TYR 59 H 0.30 0.65 0.20 -0.55 8.29 8.88 1lyaA1 TYR 59 HA 0.36 0.15 0.63 -0.75 4.56 4.95 1lyaA1 TYR 59 HB2 0.01 0.06 -0.05 -0.04 3.06 3.05 1lyaA1 TYR 59 HB3 0.00 0.03 0.10 -0.04 2.98 3.07 1lyaA1 TYR 59 HD2 0.14 0.01 -0.11 -0.04 7.15 7.15 1lyaA1 TYR 59 HE2 0.02 0.02 -0.23 -0.04 6.85 6.62 1lyaA1 ASN 60 H -0.33 0.30 0.10 -0.55 8.53 8.04 1lyaA1 ASN 60 HD21 -0.07 0.02 -0.06 -0.04 7.03 6.89 1lyaA1 ASN 60 HD22 -0.08 0.07 -0.03 -0.04 7.74 7.66 1lyaA1 ASN 60 HA -0.33 0.11 1.01 -0.75 4.76 4.80 1lyaA1 ASN 60 HB2 -0.14 0.10 -0.06 -0.04 2.88 2.74 1lyaA1 ASN 60 HB3 -0.18 0.06 0.14 -0.04 2.79 2.77 1lyaA1 SER 61 H -0.36 0.18 0.10 -0.55 8.46 7.83 1lyaA1 SER 61 HA -0.61 0.11 0.17 -0.75 4.49 3.41 1lyaA1 SER 61 HB2 -1.33 0.07 0.01 -0.04 3.95 2.66 1lyaA1 SER 61 HB3 -0.56 0.01 0.05 -0.04 3.93 3.39 1lyaA1 ASP 62 H -0.16 0.02 -0.19 -0.55 8.40 7.52 1lyaA1 ASP 62 HA -0.03 0.14 0.31 -0.75 4.63 4.29 1lyaA1 ASP 62 HB2 -0.04 -0.01 -0.00 -0.04 2.71 2.62 1lyaA1 ASP 62 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 1lyaA1 LYS 63 H -0.14 0.29 -0.58 -0.55 8.42 7.43 1lyaA1 LYS 63 HA -0.03 0.17 0.88 -0.75 4.32 4.59 1lyaA1 LYS 63 HB2 -0.09 0.09 0.08 -0.04 1.87 1.91 1lyaA1 LYS 63 HB3 -0.03 0.02 0.19 -0.04 1.79 1.92 1lyaA1 LYS 63 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.41 1lyaA1 LYS 63 HG3 -0.07 -0.11 -0.08 -0.04 1.46 1.17 1lyaA1 LYS 63 HD2 -0.04 0.03 0.04 -0.04 1.69 1.68 1lyaA1 LYS 63 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.58 1lyaA1 LYS 63 HE2 -0.08 -0.07 0.02 -0.04 2.99 2.82 1lyaA1 LYS 63 HE3 -0.07 0.04 0.04 -0.04 2.99 2.96 1lyaA1 SER 64 H -0.01 0.48 -0.16 -0.55 8.46 8.22 1lyaA1 SER 64 HA 0.06 0.55 1.13 -0.75 4.49 5.48 1lyaA1 SER 64 HB2 0.12 0.07 -0.10 -0.04 3.95 4.00 1lyaA1 SER 64 HB3 0.14 0.08 0.15 -0.04 3.93 4.26 1lyaA1 SER 65 H 0.07 0.63 0.31 -0.55 8.46 8.92 1lyaA1 SER 65 HA 0.07 0.15 0.57 -0.75 4.49 4.53 1lyaA1 SER 65 HB2 0.05 -0.01 0.06 -0.04 3.95 4.01 1lyaA1 SER 65 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 1lyaA1 THR 66 H 0.10 0.02 -0.04 -0.55 8.28 7.81 1lyaA1 THR 66 HA 0.07 0.27 0.78 -0.75 4.39 4.75 1lyaA1 THR 66 HB 0.06 -0.02 0.17 -0.04 4.32 4.49 1lyaA1 THR 66 HG23 0.05 0.02 -0.04 -0.04 1.22 1.20 1lyaA1 TYR 67 H 0.22 0.31 -0.48 -0.55 8.29 7.78 1lyaA1 TYR 67 HA 0.10 0.20 0.74 -0.75 4.56 4.85 1lyaA1 TYR 67 HB2 0.18 -0.08 0.07 -0.04 3.06 3.19 1lyaA1 TYR 67 HB3 0.09 0.19 0.12 -0.04 2.98 3.35 1lyaA1 TYR 67 HD2 0.15 0.07 -0.07 -0.04 7.15 7.26 1lyaA1 TYR 67 HE2 0.15 -0.05 -0.06 -0.04 6.85 6.86 1lyaA1 VAL 68 H -0.31 0.70 0.32 -0.55 8.24 8.40 1lyaA1 VAL 68 HA -0.28 0.13 0.86 -0.75 4.13 4.09 1lyaA1 VAL 68 HB -0.12 -0.07 0.08 -0.04 2.12 1.97 1lyaA1 VAL 68 HG13 -0.09 0.05 -0.05 -0.04 0.97 0.84 1lyaA1 VAL 68 HG23 -0.06 0.02 -0.19 -0.04 0.95 0.68 1lyaA1 LYS 69 H -0.31 0.16 0.12 -0.55 8.42 7.83 1lyaA1 LYS 69 HA -0.27 0.03 0.61 -0.75 4.32 3.93 1lyaA1 LYS 69 HB2 0.10 -0.06 0.08 -0.04 1.87 1.95 1lyaA1 LYS 69 HB3 0.01 0.02 0.07 -0.04 1.79 1.86 1lyaA1 LYS 69 HG2 -0.03 0.02 0.03 -0.04 1.46 1.45 1lyaA1 LYS 69 HG3 -0.03 0.04 -0.19 -0.04 1.46 1.25 1lyaA1 LYS 69 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.67 1lyaA1 LYS 69 HD3 0.01 0.02 -0.06 -0.04 1.68 1.62 1lyaA1 LYS 69 HE2 0.01 0.07 -0.22 -0.04 2.99 2.81 1lyaA1 LYS 69 HE3 0.05 -0.10 -0.26 -0.04 2.99 2.64 1lyaA1 ASN 70 H 0.11 0.07 0.27 -0.55 8.53 8.43 1lyaA1 ASN 70 HD21 0.01 0.00 -0.08 -0.04 7.03 6.91 1lyaA1 ASN 70 HA 0.01 0.18 0.69 -0.75 4.76 4.89 1lyaA1 ASN 70 HB2 0.02 0.07 -0.26 -0.04 2.88 2.67 1lyaA1 ASN 70 HB3 0.09 0.11 -0.36 -0.04 2.79 2.60 1lyaA1 ASN 70 HD22 0.01 0.00 -0.08 -0.04 7.74 7.63 1lyaA1 GLY 71 H 0.23 0.58 0.30 -0.55 8.43 8.99 1lyaA1 GLY 71 HA2 0.09 -0.01 0.41 -0.51 4.01 3.98 1lyaA1 GLY 71 HA3 0.03 0.08 0.36 -0.51 4.01 3.97 1lyaA1 THR 72 H 0.09 0.21 -0.57 -0.55 8.28 7.46 1lyaA1 THR 72 HA 0.07 0.02 0.46 -0.75 4.39 4.18 1lyaA1 THR 72 HB 0.08 -0.08 0.04 -0.04 4.32 4.32 1lyaA1 THR 72 HG23 0.06 0.06 -0.03 -0.04 1.22 1.27 1lyaA1 SER 73 H 0.07 0.05 0.25 -0.55 8.46 8.28 1lyaA1 SER 73 HA 0.17 0.17 0.76 -0.75 4.49 4.84 1lyaA1 SER 73 HB2 -0.02 0.04 0.17 -0.04 3.95 4.11 1lyaA1 SER 73 HB3 0.04 -0.00 0.17 -0.04 3.93 4.10 1lyaA1 PHE 74 H -0.11 0.60 0.38 -0.55 8.34 8.65 1lyaA1 PHE 74 HA -0.04 0.15 0.71 -0.75 4.62 4.69 1lyaA1 PHE 74 HB2 -0.05 -0.01 -0.03 -0.04 3.15 3.02 1lyaA1 PHE 74 HB3 -0.02 0.07 -0.29 -0.04 3.06 2.78 1lyaA1 PHE 74 HD2 -0.08 -0.00 -0.47 -0.04 7.28 6.69 1lyaA1 PHE 74 HE2 -0.22 0.01 -0.25 -0.04 7.38 6.88 1lyaA1 PHE 74 HZ -0.21 0.03 -0.25 -0.04 7.32 6.86 1lyaA1 ASP 75 H -0.01 0.25 0.07 -0.55 8.40 8.16 1lyaA1 ASP 75 HA -0.45 0.19 0.92 -0.75 4.63 4.54 1lyaA1 ASP 75 HB2 -0.19 0.01 -0.16 -0.04 2.71 2.33 1lyaA1 ASP 75 HB3 -0.13 -0.01 0.12 -0.04 2.70 2.63 1lyaA1 ILE 76 H -0.37 0.55 0.20 -0.55 8.25 8.08 1lyaA1 ILE 76 HA -0.26 0.18 0.87 -0.75 4.18 4.21 1lyaA1 ILE 76 HB -0.32 -0.04 -0.03 -0.04 1.89 1.46 1lyaA1 ILE 76 HG12 0.01 0.04 -0.14 -0.04 1.49 1.37 1lyaA1 ILE 76 HG13 0.28 -0.07 -0.24 -0.04 1.21 1.14 1lyaA1 ILE 76 HG23 -0.58 0.01 -0.21 -0.04 0.93 0.11 1lyaA1 ILE 76 HD13 0.13 0.00 -0.17 -0.04 0.88 0.80 1lyaA1 HIS 77 H -0.27 0.28 0.13 -0.55 8.41 8.01 1lyaA1 HIS 77 HA -0.16 0.15 1.13 -0.75 4.63 4.99 1lyaA1 HIS 77 HB2 -0.08 -0.03 0.14 -0.04 3.26 3.25 1lyaA1 HIS 77 HB3 -0.06 0.11 0.09 -0.04 3.20 3.29 1lyaA1 HIS 77 HD2 -0.07 0.01 0.02 -0.04 6.97 6.88 1lyaA1 HIS 77 HE1 -0.07 -0.02 -0.07 -0.04 7.75 7.55 1lyaA1 TYR 78 H 0.02 0.70 0.25 -0.55 8.29 8.71 1lyaA1 TYR 78 HA 0.07 0.14 0.71 -0.75 4.56 4.72 1lyaA1 TYR 78 HB2 0.06 -0.14 0.04 -0.04 3.06 2.98 1lyaA1 TYR 78 HB3 0.06 0.00 0.01 -0.04 2.98 3.02 1lyaA1 TYR 78 HD2 0.07 0.01 -0.13 -0.04 7.15 7.06 1lyaA1 TYR 78 HE2 0.15 -0.01 -0.14 -0.04 6.85 6.81 1lyaA1 GLY 79 H 0.18 0.17 0.02 -0.55 8.43 8.26 1lyaA1 GLY 79 HA2 0.07 0.15 0.61 -0.51 4.01 4.33 1lyaA1 GLY 79 HA3 0.08 0.03 0.39 -0.51 4.01 3.99 1lyaA1 SER 80 H 0.10 0.65 -0.44 -0.55 8.46 8.23 1lyaA1 SER 80 HA 0.05 0.04 0.33 -0.75 4.49 4.16 1lyaA1 SER 80 HB2 0.05 -0.00 0.04 -0.04 3.95 4.00 1lyaA1 SER 80 HB3 0.06 0.21 0.25 -0.04 3.93 4.41 1lyaA1 GLY 81 H 0.17 0.05 -0.03 -0.55 8.43 8.08 1lyaA1 GLY 81 HA2 0.07 0.16 0.55 -0.51 4.01 4.28 1lyaA1 GLY 81 HA3 0.14 0.03 0.27 -0.51 4.01 3.94 1lyaA1 SER 82 H 0.02 0.31 0.28 -0.55 8.46 8.52 1lyaA1 SER 82 HA -0.07 0.21 0.99 -0.75 4.49 4.88 1lyaA1 SER 82 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 1lyaA1 SER 82 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 1lyaA1 LEU 83 H -0.30 0.73 0.39 -0.55 8.37 8.64 1lyaA1 LEU 83 HA -0.26 0.08 0.48 -0.75 4.35 3.90 1lyaA1 LEU 83 HB2 -0.53 0.01 0.14 -0.04 1.64 1.22 1lyaA1 LEU 83 HB3 -0.44 0.09 -0.01 -0.04 1.64 1.24 1lyaA1 LEU 83 HG -0.43 -0.07 -0.15 -0.04 1.64 0.95 1lyaA1 LEU 83 HD13 -1.40 0.01 -0.19 -0.04 0.93 -0.69 1lyaA1 LEU 83 HD23 -0.18 -0.02 -0.29 -0.04 0.89 0.36 1lyaA1 SER 84 H -0.38 0.31 0.27 -0.55 8.46 8.12 1lyaA1 SER 84 HA -0.96 0.16 0.61 -0.75 4.49 3.55 1lyaA1 SER 84 HB2 -0.37 0.11 0.28 -0.04 3.95 3.92 1lyaA1 SER 84 HB3 -0.34 0.04 0.03 -0.04 3.93 3.62 1lyaA1 GLY 85 H -0.86 0.57 0.37 -0.55 8.43 7.95 1lyaA1 GLY 85 HA2 -0.10 0.03 0.37 -0.51 4.01 3.79 1lyaA1 GLY 85 HA3 -0.16 0.07 0.57 -0.51 4.01 3.98 1lyaA1 TYR 86 H -0.16 0.22 0.21 -0.55 8.29 8.02 1lyaA1 TYR 86 HA 0.21 0.25 0.96 -0.75 4.56 5.22 1lyaA1 TYR 86 HB2 0.11 0.03 -0.05 -0.04 3.06 3.11 1lyaA1 TYR 86 HB3 0.08 0.03 -0.08 -0.04 2.98 2.96 1lyaA1 TYR 86 HD2 0.11 0.04 -0.10 -0.04 7.15 7.16 1lyaA1 TYR 86 HE2 0.16 0.00 -0.01 -0.04 6.85 6.96 1lyaA1 LEU 87 H 0.28 0.58 0.04 -0.55 8.37 8.73 1lyaA1 LEU 87 HA -0.02 0.14 0.69 -0.75 4.35 4.41 1lyaA1 LEU 87 HB2 0.09 -0.08 0.03 -0.04 1.64 1.65 1lyaA1 LEU 87 HB3 0.01 0.05 0.05 -0.04 1.64 1.71 1lyaA1 LEU 87 HG 0.14 0.10 -0.20 -0.04 1.64 1.64 1lyaA1 LEU 87 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 1lyaA1 LEU 87 HD23 -0.30 0.00 -0.08 -0.04 0.89 0.47 1lyaA1 SER 88 H 0.01 0.33 0.24 -0.55 8.46 8.49 1lyaA1 SER 88 HA 0.15 -0.01 0.68 -0.75 4.49 4.56 1lyaA1 SER 88 HB2 0.14 0.02 -0.07 -0.04 3.95 4.00 1lyaA1 SER 88 HB3 0.46 0.05 0.07 -0.04 3.93 4.46 1lyaA1 GLN 89 H 0.03 0.43 0.28 -0.55 8.47 8.66 1lyaA1 GLN 89 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.86 1lyaA1 GLN 89 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 1lyaA1 GLN 89 HA -0.00 0.17 0.92 -0.75 4.36 4.69 1lyaA1 GLN 89 HB2 -0.03 -0.01 -0.12 -0.04 2.15 1.95 1lyaA1 GLN 89 HB3 -0.08 0.06 0.14 -0.04 2.02 2.10 1lyaA1 GLN 89 HG2 -0.01 0.05 -0.11 -0.04 2.40 2.29 1lyaA1 GLN 89 HG3 -0.01 0.01 0.09 -0.04 2.39 2.44 1lyaA1 ASP 90 H 0.01 0.38 0.22 -0.55 8.40 8.46 1lyaA1 ASP 90 HA 0.08 0.30 0.45 -0.75 4.63 4.71 1lyaA1 ASP 90 HB2 0.19 0.00 -0.44 -0.04 2.71 2.42 1lyaA1 ASP 90 HB3 0.05 0.07 -0.15 -0.04 2.70 2.62 1lyaA1 THR 91 H 0.07 0.07 0.07 -0.55 8.28 7.94 1lyaA1 THR 91 HA 0.02 0.12 0.66 -0.75 4.39 4.44 1lyaA1 THR 91 HB 0.06 -0.05 -0.06 -0.04 4.32 4.22 1lyaA1 THR 91 HG23 0.03 0.03 -0.15 -0.04 1.22 1.09 1lyaA1 VAL 92 H 0.02 0.22 0.20 -0.55 8.24 8.13 1lyaA1 VAL 92 HA 0.03 0.43 1.02 -0.75 4.13 4.85 1lyaA1 VAL 92 HB 0.00 -0.04 0.13 -0.04 2.12 2.17 1lyaA1 VAL 92 HG13 0.01 0.02 -0.08 -0.04 0.97 0.87 1lyaA1 VAL 92 HG23 -0.04 0.00 -0.16 -0.04 0.95 0.71 1lyaA1 SER 93 H 0.05 0.48 0.34 -0.55 8.46 8.79 1lyaA1 SER 93 HA 0.04 0.19 0.85 -0.75 4.49 4.82 1lyaA1 SER 93 HB2 0.06 -0.04 0.11 -0.04 3.95 4.04 1lyaA1 SER 93 HB3 0.04 -0.01 0.04 -0.04 3.93 3.96 1lyaA1 VAL 94 H 0.04 0.22 0.11 -0.55 8.24 8.07 1lyaA1 VAL 94 HA 0.09 0.12 0.88 -0.75 4.13 4.46 1lyaA1 VAL 94 HB 0.04 -0.01 0.08 -0.04 2.12 2.19 1lyaA1 VAL 94 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 1lyaA1 VAL 94 HG23 0.13 -0.01 -0.19 -0.04 0.95 0.83 1lyaA1 PRO 95 HA 0.07 0.33 0.38 -0.51 4.44 4.71 1lyaA1 PRO 95 HB2 0.04 -0.12 0.14 -0.04 2.28 2.29 1lyaA1 PRO 95 HB3 0.03 0.06 0.19 -0.04 2.02 2.25 1lyaA1 PRO 95 HG2 0.02 -0.07 -0.11 -0.04 2.03 1.83 1lyaA1 PRO 95 HG3 0.01 0.09 0.07 -0.04 2.03 2.17 1lyaA1 PRO 95 HD2 0.01 0.17 0.58 -0.04 3.68 4.41 1lyaA1 PRO 95 HD3 0.01 0.22 0.05 -0.04 3.65 3.89 1lyaA1 CYS 96 H 0.05 0.19 -0.13 -0.55 8.50 8.06 1lyaA1 CYS 96 HA 0.06 0.09 0.49 -0.75 4.58 4.45 1lyaA1 CYS 96 HB2 0.05 -0.03 -0.09 -0.04 2.97 2.86 1lyaA1 CYS 96 HB3 0.03 0.03 0.10 -0.04 2.97 3.09 1lyaA1 GLN 97 H 0.04 0.46 -0.74 -0.55 8.47 7.68 1lyaA1 GLN 97 HA 0.03 0.08 0.05 -0.75 4.36 3.76