============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 3 0.840 4.041 -0.341 3.609 -99.200 -91.000 PHE 16 1.000 15.513 -0.208 7.837 -99.200 -91.000 TYR 23 0.840 7.058 3.231 17.751 -99.200 -91.000 TYR 37 0.840 18.908 5.122 21.807 -99.200 -91.000 PHE 63 1.000 10.668 18.580 20.335 -99.200 -91.000 TRP 73 1.040 11.902 19.860 10.762 -99.200 -91.000 TRP6 73 1.020 14.194 19.336 11.001 -99.200 -91.000 TYR 80 0.840 3.962 2.277 14.471 -99.200 -91.000 HIS 90 0.900 23.060 9.941 12.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a70A1 ALA 1 HA -0.17 -0.04 0.21 -0.75 4.34 3.59 1a70A1 ALA 1 HB3 -0.08 -0.02 0.10 -0.04 1.41 1.37 1a70A1 ALA 2 H -0.37 0.24 0.14 -0.55 8.40 7.87 1a70A1 ALA 2 HA -0.19 0.18 0.75 -0.75 4.34 4.33 1a70A1 ALA 2 HB3 -0.07 -0.02 -0.23 -0.04 1.41 1.05 1a70A1 TYR 3 H 0.06 0.57 0.25 -0.55 8.29 8.62 1a70A1 TYR 3 HA -0.00 0.26 1.14 -0.75 4.56 5.21 1a70A1 TYR 3 HB2 -0.00 0.09 -0.22 -0.04 3.06 2.88 1a70A1 TYR 3 HB3 -0.01 -0.17 -0.15 -0.04 2.98 2.61 1a70A1 TYR 3 HD2 0.01 0.01 -0.18 -0.04 7.15 6.94 1a70A1 TYR 3 HE2 0.00 0.02 -0.13 -0.04 6.85 6.70 1a70A1 LYS 4 H 0.13 0.13 0.16 -0.55 8.42 8.28 1a70A1 LYS 4 HA -0.03 0.20 0.82 -0.75 4.32 4.55 1a70A1 LYS 4 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1a70A1 LYS 4 HB3 0.01 -0.05 0.18 -0.04 1.79 1.89 1a70A1 LYS 4 HG2 -0.03 -0.03 -0.16 -0.04 1.46 1.19 1a70A1 LYS 4 HG3 -0.08 0.12 -0.24 -0.04 1.46 1.21 1a70A1 LYS 4 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.58 1a70A1 LYS 4 HD3 -0.02 0.00 -0.09 -0.04 1.68 1.53 1a70A1 LYS 4 HE2 -0.03 0.03 -0.16 -0.04 2.99 2.78 1a70A1 LYS 4 HE3 0.00 -0.01 -0.12 -0.04 2.99 2.82 1a70A1 VAL 5 H -0.29 0.67 0.41 -0.55 8.24 8.48 1a70A1 VAL 5 HA -0.17 0.19 1.09 -0.75 4.13 4.50 1a70A1 VAL 5 HB -1.24 0.07 0.18 -0.04 2.12 1.09 1a70A1 VAL 5 HG13 -0.24 -0.02 -0.23 -0.04 0.97 0.44 1a70A1 VAL 5 HG23 -0.09 -0.00 -0.08 -0.04 0.95 0.73 1a70A1 THR 6 H -0.11 0.83 0.45 -0.55 8.28 8.90 1a70A1 THR 6 HA -0.10 0.23 1.02 -0.75 4.39 4.78 1a70A1 THR 6 HB -0.05 -0.05 0.23 -0.04 4.32 4.40 1a70A1 THR 6 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 1a70A1 LEU 7 H 0.00 0.69 0.35 -0.55 8.37 8.87 1a70A1 LEU 7 HA 0.02 0.25 1.21 -0.75 4.35 5.08 1a70A1 LEU 7 HB2 0.13 -0.00 0.12 -0.04 1.64 1.84 1a70A1 LEU 7 HB3 0.11 -0.03 -0.08 -0.04 1.64 1.60 1a70A1 LEU 7 HG 0.11 0.02 -0.19 -0.04 1.64 1.54 1a70A1 LEU 7 HD13 0.33 -0.00 -0.12 -0.04 0.93 1.10 1a70A1 LEU 7 HD23 0.08 -0.00 -0.15 -0.04 0.89 0.77 1a70A1 VAL 8 H 0.02 0.66 0.27 -0.55 8.24 8.64 1a70A1 VAL 8 HA 0.01 0.08 0.70 -0.75 4.13 4.16 1a70A1 VAL 8 HB 0.00 -0.05 0.19 -0.04 2.12 2.23 1a70A1 VAL 8 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 1a70A1 VAL 8 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 1a70A1 THR 9 H 0.02 0.49 0.06 -0.55 8.28 8.30 1a70A1 THR 9 HA 0.03 0.16 0.91 -0.75 4.39 4.73 1a70A1 THR 9 HB -0.05 -0.00 0.10 -0.04 4.32 4.34 1a70A1 THR 9 HG23 0.09 0.04 -0.09 -0.04 1.22 1.22 1a70A1 PRO 10 HA -0.07 0.12 0.34 -0.51 4.44 4.32 1a70A1 PRO 10 HB2 -0.18 0.02 0.04 -0.04 2.28 2.12 1a70A1 PRO 10 HB3 -0.10 0.05 0.12 -0.04 2.02 2.05 1a70A1 PRO 10 HG2 -0.71 0.01 0.09 -0.04 2.03 1.38 1a70A1 PRO 10 HG3 -0.17 0.14 0.09 -0.04 2.03 2.06 1a70A1 PRO 10 HD2 -0.77 0.08 0.17 -0.04 3.68 3.12 1a70A1 PRO 10 HD3 -0.16 0.22 0.11 -0.04 3.65 3.78 1a70A1 THR 11 H -0.09 0.08 -0.34 -0.55 8.28 7.38 1a70A1 THR 11 HA -0.03 0.22 0.90 -0.75 4.39 4.72 1a70A1 THR 11 HB -0.02 0.01 0.16 -0.04 4.32 4.43 1a70A1 THR 11 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.05 1a70A1 GLY 12 H -0.02 0.54 -0.28 -0.55 8.43 8.12 1a70A1 GLY 12 HA2 -0.00 -0.04 0.29 -0.51 4.01 3.75 1a70A1 GLY 12 HA3 0.00 0.27 0.97 -0.51 4.01 4.75 1a70A1 ASN 13 H 0.01 0.11 0.17 -0.55 8.53 8.27 1a70A1 ASN 13 HA 0.02 0.26 0.84 -0.75 4.76 5.13 1a70A1 ASN 13 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 1a70A1 ASN 13 HB3 0.01 0.01 -0.04 -0.04 2.79 2.73 1a70A1 ASN 13 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 1a70A1 ASN 13 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 1a70A1 VAL 14 H 0.05 0.48 0.41 -0.55 8.24 8.63 1a70A1 VAL 14 HA 0.06 0.20 1.05 -0.75 4.13 4.69 1a70A1 VAL 14 HB 0.13 0.06 0.06 -0.04 2.12 2.33 1a70A1 VAL 14 HG13 0.07 0.03 -0.26 -0.04 0.97 0.77 1a70A1 VAL 14 HG23 0.21 -0.01 -0.06 -0.04 0.95 1.05 1a70A1 GLU 15 H 0.08 0.19 0.22 -0.55 8.60 8.55 1a70A1 GLU 15 HA -0.08 0.37 1.24 -0.75 4.29 5.06 1a70A1 GLU 15 HB2 0.02 -0.02 0.00 -0.04 2.09 2.05 1a70A1 GLU 15 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.97 1a70A1 GLU 15 HG2 -0.03 0.00 -0.09 -0.04 2.34 2.19 1a70A1 GLU 15 HG3 0.01 -0.05 -0.15 -0.04 2.34 2.10 1a70A1 PHE 16 H -0.29 0.47 0.34 -0.55 8.34 8.31 1a70A1 PHE 16 HA 0.02 0.03 0.47 -0.75 4.62 4.38 1a70A1 PHE 16 HB2 0.02 0.03 0.08 -0.04 3.15 3.25 1a70A1 PHE 16 HB3 0.02 0.19 -0.01 -0.04 3.06 3.23 1a70A1 PHE 16 HD2 0.03 0.10 -0.50 -0.04 7.28 6.88 1a70A1 PHE 16 HE2 0.04 -0.03 -0.17 -0.04 7.38 7.18 1a70A1 PHE 16 HZ 0.04 -0.03 -0.11 -0.04 7.32 7.19 1a70A1 GLN 17 H 0.18 0.15 0.15 -0.55 8.47 8.41 1a70A1 GLN 17 HA 0.04 0.23 0.74 -0.75 4.36 4.63 1a70A1 GLN 17 HB2 0.08 0.00 0.09 -0.04 2.15 2.28 1a70A1 GLN 17 HB3 0.04 -0.01 -0.09 -0.04 2.02 1.92 1a70A1 GLN 17 HG2 0.05 -0.07 -0.05 -0.04 2.40 2.28 1a70A1 GLN 17 HG3 0.03 0.02 -0.04 -0.04 2.39 2.36 1a70A1 GLN 17 HE21 -0.00 0.01 -0.18 -0.04 6.97 6.75 1a70A1 GLN 17 HE22 -0.01 0.00 -0.16 -0.04 7.69 7.49 1a70A1 CYS 18 H 0.09 0.74 0.38 -0.55 8.50 9.17 1a70A1 CYS 18 HA 0.18 0.20 0.95 -0.75 4.58 5.15 1a70A1 CYS 18 HB2 0.34 -0.01 -0.17 -0.04 2.97 3.09 1a70A1 CYS 18 HB3 0.16 -0.06 0.06 -0.04 2.97 3.10 1a70A1 PRO 19 HA -0.02 0.21 0.66 -0.51 4.44 4.77 1a70A1 PRO 19 HB2 0.01 -0.12 -0.02 -0.04 2.28 2.11 1a70A1 PRO 19 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 1a70A1 PRO 19 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 1a70A1 PRO 19 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 1a70A1 PRO 19 HD2 0.10 0.10 0.24 -0.04 3.68 4.08 1a70A1 PRO 19 HD3 0.08 0.23 0.09 -0.04 3.65 4.00 1a70A1 ASP 20 H -0.02 0.69 0.35 -0.55 8.40 8.87 1a70A1 ASP 20 HA 0.18 0.15 0.46 -0.75 4.63 4.67 1a70A1 ASP 20 HB2 0.17 0.01 0.16 -0.04 2.71 3.01 1a70A1 ASP 20 HB3 0.28 0.02 0.01 -0.04 2.70 2.97 1a70A1 ASP 21 H -0.02 -0.00 -0.64 -0.55 8.40 7.19 1a70A1 ASP 21 HA -0.44 0.27 1.06 -0.75 4.63 4.77 1a70A1 ASP 21 HB2 -0.19 -0.02 0.16 -0.04 2.71 2.62 1a70A1 ASP 21 HB3 -0.17 0.02 -0.04 -0.04 2.70 2.47 1a70A1 VAL 22 H 0.18 0.59 -0.16 -0.55 8.24 8.31 1a70A1 VAL 22 HA 0.07 0.09 0.79 -0.75 4.13 4.32 1a70A1 VAL 22 HB 0.11 0.11 0.09 -0.04 2.12 2.39 1a70A1 VAL 22 HG13 0.07 0.02 -0.07 -0.04 0.97 0.95 1a70A1 VAL 22 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.72 1a70A1 TYR 23 H -0.04 0.10 0.08 -0.55 8.29 7.87 1a70A1 TYR 23 HA -0.19 0.30 0.50 -0.75 4.56 4.41 1a70A1 TYR 23 HB2 -0.07 -0.15 0.08 -0.04 3.06 2.88 1a70A1 TYR 23 HB3 -0.12 -0.04 -0.04 -0.04 2.98 2.74 1a70A1 TYR 23 HD2 -0.41 -0.03 -0.24 -0.04 7.15 6.43 1a70A1 TYR 23 HE2 -0.27 0.01 -0.09 -0.04 6.85 6.47 1a70A1 ILE 24 H 0.12 0.57 0.31 -0.55 8.25 8.70 1a70A1 ILE 24 HA 0.22 0.08 0.33 -0.75 4.18 4.05 1a70A1 ILE 24 HB 0.08 -0.02 0.16 -0.04 1.89 2.07 1a70A1 ILE 24 HG12 0.14 0.04 0.01 -0.04 1.49 1.64 1a70A1 ILE 24 HG13 0.10 0.24 -0.00 -0.04 1.21 1.51 1a70A1 ILE 24 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.89 1a70A1 ILE 24 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.73 1a70A1 LEU 25 H 0.04 0.38 -0.08 -0.55 8.37 8.16 1a70A1 LEU 25 HA 0.03 0.06 0.35 -0.75 4.35 4.03 1a70A1 LEU 25 HB2 -0.02 -0.08 -0.24 -0.04 1.64 1.26 1a70A1 LEU 25 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.49 1a70A1 LEU 25 HG -0.11 0.05 -0.32 -0.04 1.64 1.22 1a70A1 LEU 25 HD13 0.01 0.03 -0.11 -0.04 0.93 0.81 1a70A1 LEU 25 HD23 -0.19 -0.02 -0.09 -0.04 0.89 0.55 1a70A1 ASP 26 H 0.06 0.09 -0.23 -0.55 8.40 7.77 1a70A1 ASP 26 HA -0.04 0.04 0.42 -0.75 4.63 4.29 1a70A1 ASP 26 HB2 0.08 0.09 0.09 -0.04 2.71 2.93 1a70A1 ASP 26 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 1a70A1 ALA 27 H 0.06 0.59 -0.19 -0.55 8.40 8.32 1a70A1 ALA 27 HA -0.04 0.01 0.37 -0.75 4.34 3.92 1a70A1 ALA 27 HB3 0.16 0.03 0.00 -0.04 1.41 1.56 1a70A1 ALA 28 H -0.11 0.61 -0.14 -0.55 8.40 8.21 1a70A1 ALA 28 HA -1.02 0.03 0.33 -0.75 4.34 2.93 1a70A1 ALA 28 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.32 1a70A1 GLU 29 H -0.11 0.51 -0.19 -0.55 8.60 8.27 1a70A1 GLU 29 HA -0.06 0.14 0.49 -0.75 4.29 4.11 1a70A1 GLU 29 HB2 -0.07 0.06 0.21 -0.04 2.09 2.25 1a70A1 GLU 29 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.87 1a70A1 GLU 29 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.33 1a70A1 GLU 29 HG3 -0.05 0.04 0.07 -0.04 2.34 2.36 1a70A1 GLU 30 H -0.10 0.60 -0.07 -0.55 8.60 8.48 1a70A1 GLU 30 HA -0.05 -0.01 0.43 -0.75 4.29 3.90 1a70A1 GLU 30 HB2 -0.09 0.19 0.15 -0.04 2.09 2.29 1a70A1 GLU 30 HB3 -0.05 -0.06 0.04 -0.04 1.99 1.89 1a70A1 GLU 30 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 1a70A1 GLU 30 HG3 -0.04 0.24 0.08 -0.04 2.34 2.57 1a70A1 GLU 31 H -0.21 0.36 -0.36 -0.55 8.60 7.85 1a70A1 GLU 31 HA -0.07 0.06 0.71 -0.75 4.29 4.23 1a70A1 GLU 31 HB2 -0.40 0.08 0.10 -0.04 2.09 1.84 1a70A1 GLU 31 HB3 -0.11 -0.05 0.11 -0.04 1.99 1.89 1a70A1 GLU 31 HG2 -0.22 0.11 -0.02 -0.04 2.34 2.17 1a70A1 GLU 31 HG3 -0.13 -0.09 0.01 -0.04 2.34 2.09 1a70A1 GLY 32 H -0.08 0.52 -0.35 -0.55 8.43 7.98 1a70A1 GLY 32 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 1a70A1 GLY 32 HA3 -0.02 0.04 0.56 -0.51 4.01 4.08 1a70A1 ILE 33 H -0.08 0.52 0.03 -0.55 8.25 8.17 1a70A1 ILE 33 HA 0.01 0.10 0.64 -0.75 4.18 4.18 1a70A1 ILE 33 HB -0.05 -0.04 -0.12 -0.04 1.89 1.63 1a70A1 ILE 33 HG12 0.02 0.03 -0.15 -0.04 1.49 1.34 1a70A1 ILE 33 HG13 -0.11 0.10 -0.15 -0.04 1.21 1.00 1a70A1 ILE 33 HG23 0.08 -0.02 -0.25 -0.04 0.93 0.69 1a70A1 ILE 33 HD13 0.09 -0.03 -0.11 -0.04 0.88 0.78 1a70A1 ASP 34 H 0.05 0.17 0.09 -0.55 8.40 8.16 1a70A1 ASP 34 HA 0.05 0.16 0.83 -0.75 4.63 4.92 1a70A1 ASP 34 HB2 0.04 0.05 0.01 -0.04 2.71 2.78 1a70A1 ASP 34 HB3 0.06 -0.03 0.17 -0.04 2.70 2.86 1a70A1 LEU 35 H 0.07 0.24 0.12 -0.55 8.37 8.25 1a70A1 LEU 35 HA 0.02 0.21 0.93 -0.75 4.35 4.75 1a70A1 LEU 35 HB2 0.04 -0.02 -0.03 -0.04 1.64 1.59 1a70A1 LEU 35 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 1a70A1 LEU 35 HG 0.06 0.04 -0.33 -0.04 1.64 1.36 1a70A1 LEU 35 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 1a70A1 LEU 35 HD23 0.14 0.03 -0.13 -0.04 0.89 0.90 1a70A1 PRO 36 HA -0.08 0.12 0.56 -0.51 4.44 4.53 1a70A1 PRO 36 HB2 -0.11 0.11 -0.03 -0.04 2.28 2.21 1a70A1 PRO 36 HB3 -0.12 0.03 0.12 -0.04 2.02 2.01 1a70A1 PRO 36 HG2 -0.29 -0.02 0.20 -0.04 2.03 1.88 1a70A1 PRO 36 HG3 -0.47 0.05 0.15 -0.04 2.03 1.72 1a70A1 PRO 36 HD2 -0.37 0.02 0.25 -0.04 3.68 3.54 1a70A1 PRO 36 HD3 -0.77 0.20 0.23 -0.04 3.65 3.28 1a70A1 TYR 37 H -0.28 0.35 0.24 -0.55 8.29 8.05 1a70A1 TYR 37 HA -0.07 0.00 0.39 -0.75 4.56 4.13 1a70A1 TYR 37 HB2 -0.06 -0.28 0.04 -0.04 3.06 2.71 1a70A1 TYR 37 HB3 -0.06 0.14 -0.17 -0.04 2.98 2.86 1a70A1 TYR 37 HD2 -0.04 0.07 -0.29 -0.04 7.15 6.85 1a70A1 TYR 37 HE2 -0.02 0.05 -0.06 -0.04 6.85 6.78 1a70A1 SER 38 H 0.10 -0.15 0.02 -0.55 8.46 7.89 1a70A1 SER 38 HA -0.09 0.29 0.64 -0.75 4.49 4.59 1a70A1 SER 38 HB2 -0.07 0.11 0.08 -0.04 3.95 4.04 1a70A1 SER 38 HB3 -0.11 0.12 -0.09 -0.04 3.93 3.81 1a70A1 CYS 39 H -0.02 -0.02 0.15 -0.55 8.50 8.06 1a70A1 CYS 39 HA 0.01 0.27 0.39 -0.75 4.58 4.49 1a70A1 CYS 39 HB2 -0.03 0.18 0.03 -0.04 2.97 3.11 1a70A1 CYS 39 HB3 -0.05 0.07 0.06 -0.04 2.97 3.01 1a70A1 ARG 40 H 0.01 -0.15 -0.09 -0.55 8.46 7.68 1a70A1 ARG 40 HA -0.08 -0.09 0.28 -0.75 4.34 3.69 1a70A1 ARG 40 HB2 -0.05 0.20 0.05 -0.04 1.90 2.06 1a70A1 ARG 40 HB3 -0.12 0.03 0.16 -0.04 1.80 1.83 1a70A1 ARG 40 HG2 -0.22 -0.11 -0.09 -0.04 1.67 1.21 1a70A1 ARG 40 HG3 0.09 0.09 -0.39 -0.04 1.67 1.41 1a70A1 ARG 40 HD2 -0.65 0.03 -0.10 -0.04 3.22 2.46 1a70A1 ARG 40 HD3 -0.13 0.06 -0.07 -0.04 3.22 3.04 1a70A1 ALA 41 H -0.06 -0.19 -0.49 -0.55 8.40 7.11 1a70A1 ALA 41 HA -0.06 0.37 0.97 -0.75 4.34 4.86 1a70A1 ALA 41 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 1a70A1 GLY 42 H -0.10 -0.06 -0.13 -0.55 8.43 7.60 1a70A1 GLY 42 HA2 -0.07 -0.09 0.27 -0.51 4.01 3.62 1a70A1 GLY 42 HA3 -0.05 0.27 0.30 -0.51 4.01 4.02 1a70A1 SER 43 H -0.08 -0.08 -0.16 -0.55 8.46 7.59 1a70A1 SER 43 HA 0.07 0.31 1.22 -0.75 4.49 5.33 1a70A1 SER 43 HB2 0.03 0.08 0.08 -0.04 3.95 4.10 1a70A1 SER 43 HB3 0.01 0.16 -0.23 -0.04 3.93 3.83 1a70A1 CYS 44 H -0.24 -0.06 0.00 -0.55 8.50 7.65 1a70A1 CYS 44 HA -0.84 0.42 0.88 -0.75 4.58 4.29 1a70A1 CYS 44 HB2 -0.27 0.12 0.18 -0.04 2.97 2.95 1a70A1 CYS 44 HB3 -0.19 0.08 -0.17 -0.04 2.97 2.65 1a70A1 SER 45 H -0.43 0.24 0.13 -0.55 8.46 7.85 1a70A1 SER 45 HA -0.27 0.19 0.79 -0.75 4.49 4.44 1a70A1 SER 45 HB2 -0.11 0.08 0.13 -0.04 3.95 4.02 1a70A1 SER 45 HB3 -0.18 0.07 0.01 -0.04 3.93 3.79 1a70A1 SER 46 H -0.18 -0.01 -0.11 -0.55 8.46 7.62 1a70A1 SER 46 HA -0.08 0.16 0.25 -0.75 4.49 4.07 1a70A1 SER 46 HB2 -0.07 -0.24 -0.08 -0.04 3.95 3.52 1a70A1 SER 46 HB3 -0.07 0.12 -0.28 -0.04 3.93 3.65 1a70A1 CYS 47 H -0.06 -0.04 -0.27 -0.55 8.50 7.59 1a70A1 CYS 47 HA -0.02 0.41 0.83 -0.75 4.58 5.04 1a70A1 CYS 47 HB2 -0.01 0.05 0.20 -0.04 2.97 3.18 1a70A1 CYS 47 HB3 0.01 -0.01 0.14 -0.04 2.97 3.06 1a70A1 ALA 48 H 0.00 0.35 -0.46 -0.55 8.40 7.75 1a70A1 ALA 48 HA 0.12 0.17 0.58 -0.75 4.34 4.46 1a70A1 ALA 48 HB3 0.19 -0.01 -0.02 -0.04 1.41 1.53 1a70A1 GLY 49 H 0.20 0.60 0.39 -0.55 8.43 9.07 1a70A1 GLY 49 HA2 0.12 0.18 0.78 -0.51 4.01 4.57 1a70A1 GLY 49 HA3 0.08 0.01 0.24 -0.51 4.01 3.82 1a70A1 LYS 50 H -0.04 0.55 0.25 -0.55 8.42 8.64 1a70A1 LYS 50 HA -0.27 0.27 0.84 -0.75 4.32 4.41 1a70A1 LYS 50 HB2 -0.21 -0.06 0.10 -0.04 1.87 1.66 1a70A1 LYS 50 HB3 -0.29 0.11 -0.03 -0.04 1.79 1.54 1a70A1 LYS 50 HG2 -1.05 -0.06 -0.31 -0.04 1.46 0.01 1a70A1 LYS 50 HG3 -0.64 -0.02 -0.11 -0.04 1.46 0.65 1a70A1 LYS 50 HD2 -0.64 0.15 -0.10 -0.04 1.69 1.06 1a70A1 LYS 50 HD3 -1.97 -0.08 -0.22 -0.04 1.68 -0.63 1a70A1 LYS 50 HE2 -0.82 -0.05 -0.08 -0.04 2.99 1.99 1a70A1 LYS 50 HE3 -0.43 -0.03 -0.05 -0.04 2.99 2.44 1a70A1 LEU 51 H -0.10 0.72 0.21 -0.55 8.37 8.65 1a70A1 LEU 51 HA -0.04 0.02 0.66 -0.75 4.35 4.24 1a70A1 LEU 51 HB2 -0.02 -0.09 -0.05 -0.04 1.64 1.44 1a70A1 LEU 51 HB3 -0.05 0.12 0.14 -0.04 1.64 1.81 1a70A1 LEU 51 HG -0.04 0.02 -0.45 -0.04 1.64 1.13 1a70A1 LEU 51 HD13 -0.02 -0.00 -0.27 -0.04 0.93 0.59 1a70A1 LEU 51 HD23 -0.02 0.06 -0.15 -0.04 0.89 0.74 1a70A1 LYS 52 H -0.05 0.58 0.39 -0.55 8.42 8.80 1a70A1 LYS 52 HA -0.06 0.17 0.87 -0.75 4.32 4.54 1a70A1 LYS 52 HB2 -0.04 -0.04 0.12 -0.04 1.87 1.88 1a70A1 LYS 52 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.73 1a70A1 LYS 52 HG2 -0.06 0.09 -0.05 -0.04 1.46 1.40 1a70A1 LYS 52 HG3 -0.04 -0.06 -0.08 -0.04 1.46 1.24 1a70A1 LYS 52 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.52 1a70A1 LYS 52 HD3 -0.08 0.11 -0.06 -0.04 1.68 1.62 1a70A1 LYS 52 HE2 -0.14 -0.02 -0.33 -0.04 2.99 2.46 1a70A1 LYS 52 HE3 -0.09 -0.06 -0.03 -0.04 2.99 2.78 1a70A1 THR 53 H -0.04 0.27 0.29 -0.55 8.28 8.26 1a70A1 THR 53 HA -0.03 0.24 0.95 -0.75 4.39 4.79 1a70A1 THR 53 HB -0.03 -0.15 0.08 -0.04 4.32 4.18 1a70A1 THR 53 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 1a70A1 GLY 54 H -0.03 0.15 0.16 -0.55 8.43 8.15 1a70A1 GLY 54 HA2 -0.05 0.01 0.38 -0.51 4.01 3.84 1a70A1 GLY 54 HA3 -0.05 0.31 1.04 -0.51 4.01 4.80 1a70A1 SER 55 H -0.08 0.22 0.13 -0.55 8.46 8.18 1a70A1 SER 55 HA -0.03 0.21 0.88 -0.75 4.49 4.81 1a70A1 SER 55 HB2 -0.08 -0.06 -0.07 -0.04 3.95 3.70 1a70A1 SER 55 HB3 -0.03 0.06 -0.03 -0.04 3.93 3.89 1a70A1 LEU 56 H 0.00 0.27 0.17 -0.55 8.37 8.26 1a70A1 LEU 56 HA 0.02 0.18 0.98 -0.75 4.35 4.77 1a70A1 LEU 56 HB2 0.03 -0.03 -0.13 -0.04 1.64 1.47 1a70A1 LEU 56 HB3 0.05 0.01 -0.13 -0.04 1.64 1.53 1a70A1 LEU 56 HG 0.00 -0.08 -0.56 -0.04 1.64 0.96 1a70A1 LEU 56 HD13 0.02 -0.00 -0.22 -0.04 0.93 0.68 1a70A1 LEU 56 HD23 0.03 -0.00 -0.23 -0.04 0.89 0.64 1a70A1 ASN 57 H 0.11 0.85 0.27 -0.55 8.53 9.21 1a70A1 ASN 57 HA 0.08 0.13 0.92 -0.75 4.76 5.13 1a70A1 ASN 57 HB2 0.10 0.07 0.03 -0.04 2.88 3.04 1a70A1 ASN 57 HB3 0.24 0.05 0.19 -0.04 2.79 3.22 1a70A1 ASN 57 HD21 0.10 -0.00 -0.00 -0.04 7.03 7.09 1a70A1 ASN 57 HD22 0.09 0.08 0.00 -0.04 7.74 7.87 1a70A1 GLN 58 H 0.07 0.24 0.07 -0.55 8.47 8.29 1a70A1 GLN 58 HA 0.05 0.29 0.85 -0.75 4.36 4.80 1a70A1 GLN 58 HB2 0.05 0.07 0.04 -0.04 2.15 2.27 1a70A1 GLN 58 HB3 0.04 -0.04 0.15 -0.04 2.02 2.14 1a70A1 GLN 58 HG2 0.04 0.02 -0.15 -0.04 2.40 2.26 1a70A1 GLN 58 HG3 0.05 0.02 -0.26 -0.04 2.39 2.16 1a70A1 GLN 58 HE21 0.09 0.37 0.14 -0.04 6.97 7.52 1a70A1 GLN 58 HE22 0.05 0.04 -0.06 -0.04 7.69 7.68 1a70A1 ASP 59 H 0.10 0.10 -0.10 -0.55 8.40 7.95 1a70A1 ASP 59 HA 0.06 0.08 0.38 -0.75 4.63 4.39 1a70A1 ASP 59 HB2 0.12 -0.02 0.02 -0.04 2.71 2.79 1a70A1 ASP 59 HB3 0.07 0.06 -0.07 -0.04 2.70 2.72 1a70A1 ASP 60 H 0.11 0.09 -0.26 -0.55 8.40 7.79 1a70A1 ASP 60 HA 0.07 0.12 0.57 -0.75 4.63 4.64 1a70A1 ASP 60 HB2 0.08 0.11 -0.01 -0.04 2.71 2.84 1a70A1 ASP 60 HB3 0.07 -0.02 0.06 -0.04 2.70 2.76 1a70A1 GLN 61 H 0.03 0.50 -0.31 -0.55 8.47 8.15 1a70A1 GLN 61 HA -0.00 0.07 0.90 -0.75 4.36 4.57 1a70A1 GLN 61 HB2 0.03 -0.19 0.14 -0.04 2.15 2.09 1a70A1 GLN 61 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 1a70A1 GLN 61 HG2 0.05 -0.10 0.02 -0.04 2.40 2.33 1a70A1 GLN 61 HG3 0.04 0.31 0.09 -0.04 2.39 2.79 1a70A1 GLN 61 HE21 0.03 0.28 -0.15 -0.04 6.97 7.09 1a70A1 GLN 61 HE22 0.04 0.06 -0.14 -0.04 7.69 7.61 1a70A1 SER 62 H 0.06 0.55 0.35 -0.55 8.46 8.87 1a70A1 SER 62 HA 0.04 0.32 1.15 -0.75 4.49 5.25 1a70A1 SER 62 HB2 0.04 -0.04 0.14 -0.04 3.95 4.04 1a70A1 SER 62 HB3 0.03 0.05 -0.08 -0.04 3.93 3.90 1a70A1 PHE 63 H 0.19 0.02 0.17 -0.55 8.34 8.17 1a70A1 PHE 63 HA -0.03 0.20 0.80 -0.75 4.62 4.84 1a70A1 PHE 63 HB2 -0.03 -0.03 -0.09 -0.04 3.15 2.95 1a70A1 PHE 63 HB3 -0.04 -0.09 -0.04 -0.04 3.06 2.86 1a70A1 PHE 63 HD2 -0.06 0.04 -0.18 -0.04 7.28 7.04 1a70A1 PHE 63 HE2 -0.11 0.01 -0.13 -0.04 7.38 7.12 1a70A1 PHE 63 HZ -0.11 0.02 -0.12 -0.04 7.32 7.07 1a70A1 LEU 64 H 0.09 0.00 -0.06 -0.55 8.37 7.86 1a70A1 LEU 64 HA -0.30 0.04 0.48 -0.75 4.35 3.82 1a70A1 LEU 64 HB2 0.04 0.03 -0.10 -0.04 1.64 1.58 1a70A1 LEU 64 HB3 0.02 -0.00 -0.09 -0.04 1.64 1.52 1a70A1 LEU 64 HG 0.18 -0.11 -0.08 -0.04 1.64 1.59 1a70A1 LEU 64 HD13 0.17 0.00 -0.31 -0.04 0.93 0.75 1a70A1 LEU 64 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 1a70A1 ASP 65 H -0.15 0.05 0.16 -0.55 8.40 7.91 1a70A1 ASP 65 HA -0.06 0.25 0.59 -0.75 4.63 4.66 1a70A1 ASP 65 HB2 -0.06 0.03 0.16 -0.04 2.71 2.81 1a70A1 ASP 65 HB3 -0.12 0.14 0.10 -0.04 2.70 2.79 1a70A1 ASP 66 H -0.01 0.23 0.15 -0.55 8.40 8.21 1a70A1 ASP 66 HA 0.02 0.13 0.37 -0.75 4.63 4.38 1a70A1 ASP 66 HB2 0.00 -0.01 0.13 -0.04 2.71 2.79 1a70A1 ASP 66 HB3 0.01 0.05 0.04 -0.04 2.70 2.77 1a70A1 ASP 67 H 0.00 0.05 -0.25 -0.55 8.40 7.65 1a70A1 ASP 67 HA 0.03 0.14 0.38 -0.75 4.63 4.43 1a70A1 ASP 67 HB2 0.00 -0.08 0.07 -0.04 2.71 2.67 1a70A1 ASP 67 HB3 0.03 0.08 -0.10 -0.04 2.70 2.66 1a70A1 GLN 68 H 0.02 0.07 -0.19 -0.55 8.47 7.83 1a70A1 GLN 68 HA 0.24 0.12 0.45 -0.75 4.36 4.41 1a70A1 GLN 68 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 1a70A1 GLN 68 HB3 0.05 0.02 -0.00 -0.04 2.02 2.06 1a70A1 GLN 68 HG2 -0.13 0.16 0.11 -0.04 2.40 2.50 1a70A1 GLN 68 HG3 -0.05 -0.09 0.08 -0.04 2.39 2.29 1a70A1 GLN 68 HE21 -0.33 0.00 -0.09 -0.04 6.97 6.51 1a70A1 GLN 68 HE22 -0.31 0.37 0.01 -0.04 7.69 7.73 1a70A1 ILE 69 H 0.08 0.45 -0.26 -0.55 8.25 7.96 1a70A1 ILE 69 HA 0.13 0.15 0.38 -0.75 4.18 4.09 1a70A1 ILE 69 HB 0.05 0.14 0.13 -0.04 1.89 2.17 1a70A1 ILE 69 HG12 0.06 0.02 -0.16 -0.04 1.49 1.37 1a70A1 ILE 69 HG13 0.04 -0.00 -0.13 -0.04 1.21 1.08 1a70A1 ILE 69 HG23 0.04 0.00 -0.14 -0.04 0.93 0.79 1a70A1 ILE 69 HD13 0.08 0.02 -0.05 -0.04 0.88 0.89 1a70A1 ASP 70 H 0.06 0.48 -0.15 -0.55 8.40 8.24 1a70A1 ASP 70 HA 0.02 0.02 0.40 -0.75 4.63 4.32 1a70A1 ASP 70 HB2 0.04 0.08 0.24 -0.04 2.71 3.03 1a70A1 ASP 70 HB3 0.03 -0.02 0.00 -0.04 2.70 2.67 1a70A1 GLU 71 H 0.11 0.33 -0.36 -0.55 8.60 8.13 1a70A1 GLU 71 HA 0.02 0.01 0.40 -0.75 4.29 3.96 1a70A1 GLU 71 HB2 0.31 0.07 0.25 -0.04 2.09 2.68 1a70A1 GLU 71 HB3 0.08 -0.05 0.02 -0.04 1.99 2.00 1a70A1 GLU 71 HG2 0.07 -0.00 0.04 -0.04 2.34 2.41 1a70A1 GLU 71 HG3 0.14 -0.04 -0.01 -0.04 2.34 2.39 1a70A1 GLY 72 H 0.04 0.27 -0.50 -0.55 8.43 7.69 1a70A1 GLY 72 HA2 -0.04 0.08 0.26 -0.51 4.01 3.80 1a70A1 GLY 72 HA3 -0.14 0.15 0.70 -0.51 4.01 4.21 1a70A1 TRP 73 H 0.18 0.37 0.11 -0.55 7.97 8.08 1a70A1 TRP 73 HA 0.02 0.21 0.59 -0.75 4.62 4.69 1a70A1 TRP 73 HB2 0.02 -0.05 -0.11 -0.04 3.23 3.05 1a70A1 TRP 73 HB3 0.04 -0.09 -0.07 -0.04 3.23 3.07 1a70A1 TRP 73 HD1 0.01 0.07 0.11 -0.04 7.22 7.36 1a70A1 TRP 73 HE1 0.01 0.01 0.00 -0.04 10.20 10.18 1a70A1 TRP 73 HE3 0.04 0.03 -0.03 -0.04 7.59 7.59 1a70A1 TRP 73 HZ2 0.02 0.11 -0.10 -0.04 7.44 7.43 1a70A1 TRP 73 HZ3 0.03 -0.05 -0.26 -0.04 7.13 6.81 1a70A1 TRP 73 HH2 0.03 -0.00 -0.38 -0.04 7.19 6.79 1a70A1 VAL 74 H 0.29 0.59 0.31 -0.55 8.24 8.88 1a70A1 VAL 74 HA 0.12 0.17 0.79 -0.75 4.13 4.45 1a70A1 VAL 74 HB 0.08 -0.11 -0.23 -0.04 2.12 1.82 1a70A1 VAL 74 HG13 0.04 -0.02 -0.37 -0.04 0.97 0.58 1a70A1 VAL 74 HG23 0.03 0.06 -0.33 -0.04 0.95 0.67 1a70A1 LEU 75 H 0.06 0.25 -0.02 -0.55 8.37 8.12 1a70A1 LEU 75 HA 0.04 0.15 0.69 -0.75 4.35 4.48 1a70A1 LEU 75 HB2 0.00 0.06 0.10 -0.04 1.64 1.75 1a70A1 LEU 75 HB3 -0.03 -0.15 -0.01 -0.04 1.64 1.41 1a70A1 LEU 75 HG 0.11 0.03 -0.17 -0.04 1.64 1.57 1a70A1 LEU 75 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 1a70A1 LEU 75 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 1a70A1 THR 76 H 0.01 0.56 0.04 -0.55 8.28 8.35 1a70A1 THR 76 HA -0.00 0.12 0.29 -0.75 4.39 4.04 1a70A1 THR 76 HB 0.04 -0.04 0.04 -0.04 4.32 4.30 1a70A1 THR 76 HG23 0.05 0.04 -0.10 -0.04 1.22 1.17 1a70A1 CYS 77 H -0.09 0.01 -0.31 -0.55 8.50 7.56 1a70A1 CYS 77 HA -0.18 0.09 0.48 -0.75 4.58 4.22 1a70A1 CYS 77 HB2 -0.20 0.15 0.06 -0.04 2.97 2.94 1a70A1 CYS 77 HB3 -0.11 -0.01 0.05 -0.04 2.97 2.86 1a70A1 ALA 78 H -0.22 0.38 -0.49 -0.55 8.40 7.53 1a70A1 ALA 78 HA -1.21 0.29 0.82 -0.75 4.34 3.48 1a70A1 ALA 78 HB3 -0.20 -0.03 -0.16 -0.04 1.41 0.98 1a70A1 ALA 79 H -0.15 0.15 -0.08 -0.55 8.40 7.77 1a70A1 ALA 79 HA -0.02 0.34 1.03 -0.75 4.34 4.94 1a70A1 ALA 79 HB3 0.01 -0.02 -0.11 -0.04 1.41 1.25 1a70A1 TYR 80 H 0.11 0.60 0.30 -0.55 8.29 8.75 1a70A1 TYR 80 HA 0.13 0.24 0.96 -0.75 4.56 5.14 1a70A1 TYR 80 HB2 0.07 -0.13 0.07 -0.04 3.06 3.03 1a70A1 TYR 80 HB3 0.07 0.28 0.05 -0.04 2.98 3.33 1a70A1 TYR 80 HD2 0.03 0.05 -0.25 -0.04 7.15 6.94 1a70A1 TYR 80 HE2 -0.21 -0.05 -0.33 -0.04 6.85 6.23 1a70A1 PRO 81 HA 0.04 0.08 0.66 -0.51 4.44 4.71 1a70A1 PRO 81 HB2 0.05 0.08 -0.05 -0.04 2.28 2.32 1a70A1 PRO 81 HB3 0.05 -0.01 0.06 -0.04 2.02 2.08 1a70A1 PRO 81 HG2 0.28 0.08 -0.08 -0.04 2.03 2.28 1a70A1 PRO 81 HG3 0.17 -0.00 -0.03 -0.04 2.03 2.13 1a70A1 PRO 81 HD2 0.29 0.16 0.19 -0.04 3.68 4.28 1a70A1 PRO 81 HD3 0.21 0.12 0.18 -0.04 3.65 4.12 1a70A1 VAL 82 H -0.10 0.53 0.23 -0.55 8.24 8.35 1a70A1 VAL 82 HA -0.09 0.30 0.95 -0.75 4.13 4.53 1a70A1 VAL 82 HB -0.05 0.00 0.12 -0.04 2.12 2.15 1a70A1 VAL 82 HG13 0.04 0.00 -0.20 -0.04 0.97 0.77 1a70A1 VAL 82 HG23 -0.05 -0.02 -0.30 -0.04 0.95 0.54 1a70A1 SER 83 H -0.42 0.32 0.14 -0.55 8.46 7.95 1a70A1 SER 83 HA -0.91 0.13 0.51 -0.75 4.49 3.47 1a70A1 SER 83 HB2 -0.17 -0.07 0.21 -0.04 3.95 3.88 1a70A1 SER 83 HB3 -0.21 0.05 -0.14 -0.04 3.93 3.60 1a70A1 ASP 84 H -0.10 0.10 0.18 -0.55 8.40 8.03 1a70A1 ASP 84 HA -0.00 0.11 0.63 -0.75 4.63 4.62 1a70A1 ASP 84 HB2 -0.02 -0.04 0.14 -0.04 2.71 2.75 1a70A1 ASP 84 HB3 -0.02 0.11 0.09 -0.04 2.70 2.84 1a70A1 VAL 85 H -0.05 0.51 0.44 -0.55 8.24 8.59 1a70A1 VAL 85 HA -0.05 0.30 1.02 -0.75 4.13 4.65 1a70A1 VAL 85 HB -0.04 0.04 0.02 -0.04 2.12 2.10 1a70A1 VAL 85 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.64 1a70A1 VAL 85 HG23 -0.04 -0.03 -0.06 -0.04 0.95 0.78 1a70A1 THR 86 H -0.04 0.53 0.38 -0.55 8.28 8.60 1a70A1 THR 86 HA -0.04 0.31 1.13 -0.75 4.39 5.04 1a70A1 THR 86 HB -0.03 -0.12 0.21 -0.04 4.32 4.34 1a70A1 THR 86 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 1a70A1 ILE 87 H -0.02 0.66 0.35 -0.55 8.25 8.69 1a70A1 ILE 87 HA -0.02 0.23 1.10 -0.75 4.18 4.74 1a70A1 ILE 87 HB 0.02 -0.00 0.03 -0.04 1.89 1.89 1a70A1 ILE 87 HG12 -0.00 0.03 -0.20 -0.04 1.49 1.28 1a70A1 ILE 87 HG13 -0.01 -0.06 -0.56 -0.04 1.21 0.53 1a70A1 ILE 87 HG23 0.03 -0.02 -0.39 -0.04 0.93 0.51 1a70A1 ILE 87 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.65 1a70A1 GLU 88 H -0.03 0.71 0.33 -0.55 8.60 9.06 1a70A1 GLU 88 HA 0.02 0.18 0.92 -0.75 4.29 4.66 1a70A1 GLU 88 HB2 -0.04 -0.10 0.21 -0.04 2.09 2.12 1a70A1 GLU 88 HB3 -0.00 0.11 0.09 -0.04 1.99 2.15 1a70A1 GLU 88 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1a70A1 GLU 88 HG3 -0.05 0.03 0.05 -0.04 2.34 2.34 1a70A1 THR 89 H 0.09 0.50 0.22 -0.55 8.28 8.54 1a70A1 THR 89 HA 0.10 0.09 0.64 -0.75 4.39 4.47 1a70A1 THR 89 HB 0.17 -0.11 0.14 -0.04 4.32 4.48 1a70A1 THR 89 HG23 0.11 0.02 -0.14 -0.04 1.22 1.17 1a70A1 HIS 90 H 0.02 0.12 0.16 -0.55 8.41 8.16 1a70A1 HIS 90 HA 0.05 -0.02 0.42 -0.75 4.63 4.32 1a70A1 HIS 90 HB2 0.04 0.20 0.10 -0.04 3.26 3.55 1a70A1 HIS 90 HB3 0.03 -0.03 0.24 -0.04 3.20 3.40 1a70A1 HIS 90 HD2 0.02 -0.00 0.07 -0.04 6.97 7.01 1a70A1 HIS 90 HE1 0.04 0.08 0.07 -0.04 7.75 7.89 1a70A1 LYS 91 H 0.13 0.46 0.06 -0.55 8.42 8.51 1a70A1 LYS 91 HA 0.17 0.26 0.83 -0.75 4.32 4.82 1a70A1 LYS 91 HB2 0.29 0.05 -0.29 -0.04 1.87 1.87 1a70A1 LYS 91 HB3 0.46 -0.06 -0.06 -0.04 1.79 2.09 1a70A1 LYS 91 HG2 0.10 0.16 -0.53 -0.04 1.46 1.15 1a70A1 LYS 91 HG3 0.01 -0.04 -0.17 -0.04 1.46 1.22 1a70A1 LYS 91 HD2 0.05 -0.04 -0.07 -0.04 1.69 1.59 1a70A1 LYS 91 HD3 0.10 0.05 -0.04 -0.04 1.68 1.75 1a70A1 LYS 91 HE2 0.03 0.10 -0.10 -0.04 2.99 2.99 1a70A1 LYS 91 HE3 -0.02 -0.04 -0.08 -0.04 2.99 2.80 1a70A1 LYS 92 H 0.09 0.14 -0.01 -0.55 8.42 8.08 1a70A1 LYS 92 HA 0.03 0.06 0.35 -0.75 4.32 4.00 1a70A1 LYS 92 HB2 -0.01 0.13 0.16 -0.04 1.87 2.10 1a70A1 LYS 92 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 1a70A1 LYS 92 HG2 -0.01 0.04 -0.32 -0.04 1.46 1.13 1a70A1 LYS 92 HG3 -0.04 -0.03 -0.16 -0.04 1.46 1.20 1a70A1 LYS 92 HD2 -0.07 -0.11 -0.18 -0.04 1.69 1.29 1a70A1 LYS 92 HD3 -0.05 -0.02 -0.09 -0.04 1.68 1.48 1a70A1 LYS 92 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.93 1a70A1 LYS 92 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.89 1a70A1 GLU 93 H 0.07 0.11 -0.34 -0.55 8.60 7.89 1a70A1 GLU 93 HA 0.02 0.10 0.37 -0.75 4.29 4.02 1a70A1 GLU 93 HB2 0.06 -0.02 0.01 -0.04 2.09 2.10 1a70A1 GLU 93 HB3 0.05 0.07 -0.00 -0.04 1.99 2.06 1a70A1 GLU 93 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1a70A1 GLU 93 HG3 0.01 0.02 0.02 -0.04 2.34 2.36 1a70A1 GLU 94 H 0.15 0.50 -0.46 -0.55 8.60 8.24 1a70A1 GLU 94 HA 0.12 0.18 0.79 -0.75 4.29 4.64 1a70A1 GLU 94 HB2 0.40 0.10 0.02 -0.04 2.09 2.57 1a70A1 GLU 94 HB3 0.29 -0.03 0.05 -0.04 1.99 2.26 1a70A1 GLU 94 HG2 0.11 0.03 -0.12 -0.04 2.34 2.32 1a70A1 GLU 94 HG3 0.13 -0.07 -0.11 -0.04 2.34 2.26 1a70A1 LEU 95 H -0.02 0.21 -0.17 -0.55 8.37 7.84 1a70A1 LEU 95 HA -0.95 0.02 0.36 -0.75 4.35 3.03 1a70A1 LEU 95 HB2 -0.58 -0.03 0.08 -0.04 1.64 1.07 1a70A1 LEU 95 HB3 -0.25 0.08 0.09 -0.04 1.64 1.52 1a70A1 LEU 95 HG -0.48 0.07 -0.29 -0.04 1.64 0.90 1a70A1 LEU 95 HD13 -1.67 -0.02 -0.01 -0.04 0.93 -0.80 1a70A1 LEU 95 HD23 -0.08 -0.04 -0.08 -0.04 0.89 0.65 1a70A1 THR 96 H -0.32 0.26 0.25 -0.55 8.28 7.91 1a70A1 THR 96 HA -0.09 0.23 0.84 -0.75 4.39 4.61 1a70A1 THR 96 HB -0.01 -0.08 0.09 -0.04 4.32 4.29 1a70A1 THR 96 HG23 0.03 0.06 -0.20 -0.04 1.22 1.08 1a70A1 ALA 97 H -0.06 0.20 0.04 -0.55 8.40 8.03 1a70A1 ALA 97 HA -0.13 0.20 0.63 -0.75 4.34 4.28 1a70A1 ALA 97 HB3 -0.08 0.02 0.06 -0.04 1.41 1.36