============================================================================= 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. TYR 37 0.840 10.501 -11.455 0.141 -99.200 -91.000 TYR 46 0.840 7.562 -13.431 -3.695 -99.200 -91.000 PHE 51 1.000 -2.306 -12.356 -6.562 -99.200 -91.000 TYR 55 0.840 -4.628 -13.385 -10.900 -99.200 -91.000 TRP 59 1.040 -3.046 -7.878 -9.430 -99.200 -91.000 TRP6 59 1.020 -4.837 -9.034 -8.404 -99.200 -91.000 HIS 60 0.900 -4.255 -0.268 -7.513 -99.200 -91.000 PHE 67 1.000 -0.857 3.261 6.446 -99.200 -91.000 TYR 70 0.840 -12.157 6.873 -1.612 -99.200 -91.000 HIS 73 0.900 -14.261 2.289 -5.772 -99.200 -91.000 HIS 77 0.900 -8.848 -8.198 -10.856 -99.200 -91.000 PHE 78 1.000 -11.597 -2.904 -2.756 -99.200 -91.000 TYR 80 0.840 -9.047 -5.306 5.764 -99.200 -91.000 PHE 81 1.000 -6.107 -11.845 2.133 -99.200 -91.000 TYR 82 0.840 -8.297 -7.748 9.741 -99.200 -91.000 PHE 91 1.000 -7.338 -2.029 -2.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1re6A11 GLY -4 HA2 -0.00 -0.03 0.16 -0.51 4.01 3.63 1re6A11 GLY -4 HA3 -0.00 -0.06 0.13 -0.51 4.01 3.57 1re6A11 PRO -3 HA -0.01 0.06 0.42 -0.51 4.44 4.41 1re6A11 PRO -3 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.22 1re6A11 PRO -3 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 1re6A11 PRO -3 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1re6A11 PRO -3 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1re6A11 PRO -3 HD2 -0.00 0.04 0.18 -0.04 3.68 3.85 1re6A11 PRO -3 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 1re6A11 LEU -2 H -0.00 0.16 -0.04 -0.55 8.37 7.94 1re6A11 LEU -2 HA -0.00 0.04 0.63 -0.75 4.35 4.26 1re6A11 LEU -2 HB2 -0.00 -0.02 0.07 -0.04 1.64 1.64 1re6A11 LEU -2 HB3 -0.00 0.05 0.03 -0.04 1.64 1.68 1re6A11 LEU -2 HG -0.00 -0.03 0.06 -0.04 1.64 1.62 1re6A11 LEU -2 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1re6A11 LEU -2 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 1re6A11 GLY -1 H -0.00 0.07 0.15 -0.55 8.43 8.11 1re6A11 GLY -1 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 1re6A11 GLY -1 HA3 -0.00 0.16 0.62 -0.51 4.01 4.27 1re6A11 SER 0 H -0.00 0.12 0.08 -0.55 8.46 8.12 1re6A11 SER 0 HA -0.00 0.11 0.78 -0.75 4.49 4.63 1re6A11 SER 0 HB2 -0.00 -0.11 -0.12 -0.04 3.95 3.68 1re6A11 SER 0 HB3 -0.00 0.23 -0.23 -0.04 3.93 3.89 1re6A11 MET 1 H -0.00 0.16 0.11 -0.55 8.47 8.20 1re6A11 MET 1 HA -0.00 0.21 0.77 -0.75 4.52 4.75 1re6A11 MET 1 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.22 1re6A11 MET 1 HB3 -0.00 0.04 0.00 -0.04 2.03 2.03 1re6A11 MET 1 HG2 -0.00 0.03 -0.01 -0.04 2.63 2.61 1re6A11 MET 1 HG3 -0.00 0.04 -0.03 -0.04 2.56 2.53 1re6A11 MET 1 HE3 -0.00 0.01 -0.08 -0.04 2.10 2.00 1re6A11 SER 2 H -0.00 0.10 0.05 -0.55 8.46 8.06 1re6A11 SER 2 HA -0.00 0.13 0.53 -0.75 4.49 4.39 1re6A11 SER 2 HB2 0.00 0.03 0.15 -0.04 3.95 4.09 1re6A11 SER 2 HB3 0.00 0.07 0.20 -0.04 3.93 4.16 1re6A11 ASP 3 H 0.00 0.30 -0.92 -0.55 8.40 7.24 1re6A11 ASP 3 HA 0.00 0.19 0.70 -0.75 4.63 4.76 1re6A11 ASP 3 HB2 -0.00 -0.04 -0.15 -0.04 2.71 2.48 1re6A11 ASP 3 HB3 0.00 0.05 -0.04 -0.04 2.70 2.67 1re6A11 ARG 4 H 0.01 0.19 -0.07 -0.55 8.46 8.04 1re6A11 ARG 4 HA 0.03 0.13 0.74 -0.75 4.34 4.49 1re6A11 ARG 4 HB2 0.02 0.05 0.09 -0.04 1.90 2.01 1re6A11 ARG 4 HB3 0.02 0.04 -0.06 -0.04 1.80 1.75 1re6A11 ARG 4 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 1re6A11 ARG 4 HG3 0.01 0.03 0.15 -0.04 1.67 1.82 1re6A11 ARG 4 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1re6A11 ARG 4 HD3 0.00 0.00 0.04 -0.04 3.22 3.23 1re6A11 LYS 5 H 0.03 0.09 -0.31 -0.55 8.42 7.68 1re6A11 LYS 5 HA 0.00 0.17 0.56 -0.75 4.32 4.30 1re6A11 LYS 5 HB2 -0.03 0.01 -0.01 -0.04 1.87 1.79 1re6A11 LYS 5 HB3 -0.01 0.14 -0.06 -0.04 1.79 1.82 1re6A11 LYS 5 HG2 -0.00 -0.13 -0.16 -0.04 1.46 1.12 1re6A11 LYS 5 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.42 1re6A11 LYS 5 HD2 -0.01 0.06 -0.08 -0.04 1.69 1.62 1re6A11 LYS 5 HD3 -0.01 -0.10 -0.10 -0.04 1.68 1.43 1re6A11 LYS 5 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1re6A11 LYS 5 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 1re6A11 ALA 6 H 0.01 0.12 -0.10 -0.55 8.40 7.88 1re6A11 ALA 6 HA 0.11 0.06 0.12 -0.75 4.34 3.89 1re6A11 ALA 6 HB3 -0.37 0.05 -0.06 -0.04 1.41 0.99 1re6A11 VAL 7 H 0.18 0.52 0.17 -0.55 8.24 8.56 1re6A11 VAL 7 HA 0.07 0.25 0.77 -0.75 4.13 4.47 1re6A11 VAL 7 HB 0.33 -0.24 0.35 -0.04 2.12 2.51 1re6A11 VAL 7 HG13 -0.02 0.03 0.08 -0.04 0.97 1.03 1re6A11 VAL 7 HG23 0.05 -0.01 0.11 -0.04 0.95 1.06 1re6A11 ILE 8 H 0.07 0.49 -0.11 -0.55 8.25 8.16 1re6A11 ILE 8 HA 0.19 0.00 0.44 -0.75 4.18 4.06 1re6A11 ILE 8 HB 0.05 0.05 0.10 -0.04 1.89 2.06 1re6A11 ILE 8 HG12 -0.03 0.11 -0.03 -0.04 1.49 1.49 1re6A11 ILE 8 HG13 -0.03 0.02 0.01 -0.04 1.21 1.17 1re6A11 ILE 8 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.89 1re6A11 ILE 8 HD13 -0.10 -0.02 -0.08 -0.04 0.88 0.64 1re6A11 LYS 9 H 0.16 0.11 0.33 -0.55 8.42 8.46 1re6A11 LYS 9 HA 0.11 0.14 0.66 -0.75 4.32 4.48 1re6A11 LYS 9 HB2 0.17 -0.01 0.05 -0.04 1.87 2.03 1re6A11 LYS 9 HB3 0.16 0.13 -0.05 -0.04 1.79 1.99 1re6A11 LYS 9 HG2 0.15 0.10 0.03 -0.04 1.46 1.70 1re6A11 LYS 9 HG3 0.32 -0.05 0.03 -0.04 1.46 1.72 1re6A11 LYS 9 HD2 0.33 0.03 -0.03 -0.04 1.69 1.97 1re6A11 LYS 9 HD3 0.53 -0.04 -0.06 -0.04 1.68 2.08 1re6A11 LYS 9 HE2 0.37 -0.00 -0.04 -0.04 2.99 3.27 1re6A11 LYS 9 HE3 0.41 -0.02 -0.06 -0.04 2.99 3.27 1re6A11 ASN 10 H 0.22 0.33 0.28 -0.55 8.53 8.82 1re6A11 ASN 10 HA 0.16 0.29 0.85 -0.75 4.76 5.32 1re6A11 ASN 10 HB2 0.37 -0.03 0.21 -0.04 2.88 3.39 1re6A11 ASN 10 HB3 0.27 0.02 0.16 -0.04 2.79 3.20 1re6A11 ASN 10 HD21 0.12 0.03 -0.05 -0.04 7.03 7.09 1re6A11 ASN 10 HD22 0.13 -0.01 -0.02 -0.04 7.74 7.79 1re6A11 ALA 11 H 0.15 0.24 -0.29 -0.55 8.40 7.96 1re6A11 ALA 11 HA 0.21 0.02 0.88 -0.75 4.34 4.70 1re6A11 ALA 11 HB3 0.14 0.02 0.08 -0.04 1.41 1.61 1re6A11 ASP 12 H 0.22 0.55 0.38 -0.55 8.40 9.00 1re6A11 ASP 12 HA 0.10 0.06 0.63 -0.75 4.63 4.67 1re6A11 ASP 12 HB2 0.25 0.08 0.12 -0.04 2.71 3.12 1re6A11 ASP 12 HB3 0.10 0.13 0.12 -0.04 2.70 3.01 1re6A11 MET 13 H 0.16 0.09 0.11 -0.55 8.47 8.29 1re6A11 MET 13 HA 0.08 0.23 0.68 -0.75 4.52 4.75 1re6A11 MET 13 HB2 0.10 -0.14 0.13 -0.04 2.15 2.20 1re6A11 MET 13 HB3 0.10 0.09 0.23 -0.04 2.03 2.41 1re6A11 MET 13 HG2 0.19 0.11 -0.01 -0.04 2.63 2.89 1re6A11 MET 13 HG3 0.16 -0.03 -0.13 -0.04 2.56 2.51 1re6A11 MET 13 HE3 0.37 -0.00 -0.14 -0.04 2.10 2.28 1re6A11 SER 14 H 0.06 0.13 0.21 -0.55 8.46 8.32 1re6A11 SER 14 HA 0.06 0.19 0.41 -0.75 4.49 4.39 1re6A11 SER 14 HB2 0.07 -0.08 0.13 -0.04 3.95 4.04 1re6A11 SER 14 HB3 0.05 -0.05 0.17 -0.04 3.93 4.06 1re6A11 GLU 15 H 0.05 0.22 0.18 -0.55 8.60 8.50 1re6A11 GLU 15 HA 0.04 0.13 0.38 -0.75 4.29 4.10 1re6A11 GLU 15 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1re6A11 GLU 15 HB3 0.03 0.05 0.03 -0.04 1.99 2.05 1re6A11 GLU 15 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 1re6A11 GLU 15 HG3 0.03 0.05 0.07 -0.04 2.34 2.45 1re6A11 ASP 16 H 0.05 0.08 -0.25 -0.55 8.40 7.74 1re6A11 ASP 16 HA 0.04 0.13 0.43 -0.75 4.63 4.48 1re6A11 ASP 16 HB2 0.05 0.07 0.00 -0.04 2.71 2.80 1re6A11 ASP 16 HB3 0.04 0.04 0.06 -0.04 2.70 2.80 1re6A11 MET 17 H 0.10 0.17 -0.32 -0.55 8.47 7.87 1re6A11 MET 17 HA 0.18 0.10 0.46 -0.75 4.52 4.51 1re6A11 MET 17 HB2 0.13 0.15 0.04 -0.04 2.15 2.42 1re6A11 MET 17 HB3 0.21 0.01 -0.03 -0.04 2.03 2.18 1re6A11 MET 17 HG2 0.27 0.05 -0.01 -0.04 2.63 2.90 1re6A11 MET 17 HG3 0.17 -0.09 -0.00 -0.04 2.56 2.60 1re6A11 MET 17 HE3 -0.26 0.01 -0.04 -0.04 2.10 1.77 1re6A11 GLN 18 H 0.09 0.52 -0.18 -0.55 8.47 8.35 1re6A11 GLN 18 HA 0.08 0.02 0.34 -0.75 4.36 4.04 1re6A11 GLN 18 HB2 0.04 0.10 0.07 -0.04 2.15 2.32 1re6A11 GLN 18 HB3 0.00 -0.03 -0.00 -0.04 2.02 1.95 1re6A11 GLN 18 HG2 0.12 -0.12 -0.03 -0.04 2.40 2.33 1re6A11 GLN 18 HG3 0.10 0.19 -0.17 -0.04 2.39 2.47 1re6A11 GLN 18 HE21 0.08 0.37 -0.30 -0.04 6.97 7.08 1re6A11 GLN 18 HE22 0.06 -0.06 -0.08 -0.04 7.69 7.57 1re6A11 GLN 19 H 0.04 0.32 -0.44 -0.55 8.47 7.84 1re6A11 GLN 19 HA -0.03 0.08 0.48 -0.75 4.36 4.13 1re6A11 GLN 19 HB2 0.02 0.11 0.13 -0.04 2.15 2.37 1re6A11 GLN 19 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 1re6A11 GLN 19 HG2 0.01 0.19 0.08 -0.04 2.40 2.64 1re6A11 GLN 19 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.31 1re6A11 GLN 19 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1re6A11 GLN 19 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1re6A11 ASP 20 H 0.08 0.34 -0.23 -0.55 8.40 8.04 1re6A11 ASP 20 HA 0.06 0.07 0.46 -0.75 4.63 4.46 1re6A11 ASP 20 HB2 0.07 0.14 0.15 -0.04 2.71 3.02 1re6A11 ASP 20 HB3 0.12 0.07 0.08 -0.04 2.70 2.93 1re6A11 ALA 21 H 0.14 0.45 -0.29 -0.55 8.40 8.15 1re6A11 ALA 21 HA 0.08 0.04 0.42 -0.75 4.34 4.12 1re6A11 ALA 21 HB3 0.21 0.02 0.01 -0.04 1.41 1.62 1re6A11 VAL 22 H -0.11 0.38 -0.24 -0.55 8.24 7.72 1re6A11 VAL 22 HA -0.23 0.09 0.47 -0.75 4.13 3.71 1re6A11 VAL 22 HB -0.12 0.07 0.09 -0.04 2.12 2.12 1re6A11 VAL 22 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.72 1re6A11 VAL 22 HG23 -0.45 -0.03 -0.01 -0.04 0.95 0.42 1re6A11 ASP 23 H 0.00 0.35 -0.32 -0.55 8.40 7.88 1re6A11 ASP 23 HA 0.01 0.06 0.47 -0.75 4.63 4.42 1re6A11 ASP 23 HB2 0.01 0.27 0.17 -0.04 2.71 3.12 1re6A11 ASP 23 HB3 0.04 0.03 0.10 -0.04 2.70 2.83 1re6A11 CYS 24 H 0.09 0.51 -0.20 -0.55 8.50 8.36 1re6A11 CYS 24 HA 0.11 0.06 0.50 -0.75 4.58 4.50 1re6A11 CYS 24 HB2 0.32 0.14 0.15 -0.04 2.97 3.53 1re6A11 CYS 24 HB3 0.08 0.01 0.12 -0.04 2.97 3.14 1re6A11 ALA 25 H 0.06 0.49 -0.19 -0.55 8.40 8.21 1re6A11 ALA 25 HA 0.07 0.01 0.41 -0.75 4.34 4.07 1re6A11 ALA 25 HB3 0.13 0.04 0.09 -0.04 1.41 1.63 1re6A11 THR 26 H 0.04 0.39 -0.32 -0.55 8.28 7.84 1re6A11 THR 26 HA 0.03 0.08 0.48 -0.75 4.39 4.23 1re6A11 THR 26 HB 0.01 0.11 0.17 -0.04 4.32 4.57 1re6A11 THR 26 HG23 0.02 0.02 0.14 -0.04 1.22 1.36 1re6A11 GLN 27 H 0.07 0.33 -0.30 -0.55 8.47 8.02 1re6A11 GLN 27 HA 0.05 0.06 0.47 -0.75 4.36 4.19 1re6A11 GLN 27 HB2 0.08 0.15 0.17 -0.04 2.15 2.52 1re6A11 GLN 27 HB3 0.16 0.06 0.16 -0.04 2.02 2.36 1re6A11 GLN 27 HG2 0.18 -0.03 -0.09 -0.04 2.40 2.42 1re6A11 GLN 27 HG3 0.08 -0.02 0.05 -0.04 2.39 2.46 1re6A11 GLN 27 HE21 0.34 -0.01 -0.05 -0.04 6.97 7.21 1re6A11 GLN 27 HE22 0.13 -0.01 -0.02 -0.04 7.69 7.74 1re6A11 ALA 28 H 0.15 0.59 -0.11 -0.55 8.40 8.48 1re6A11 ALA 28 HA 0.13 0.01 0.46 -0.75 4.34 4.19 1re6A11 ALA 28 HB3 0.24 -0.01 0.10 -0.04 1.41 1.70 1re6A11 MET 29 H 0.07 0.32 -0.41 -0.55 8.47 7.90 1re6A11 MET 29 HA 0.05 0.12 0.53 -0.75 4.52 4.47 1re6A11 MET 29 HB2 0.05 0.21 0.19 -0.04 2.15 2.55 1re6A11 MET 29 HB3 0.03 0.06 0.13 -0.04 2.03 2.21 1re6A11 MET 29 HG2 0.02 -0.00 -0.01 -0.04 2.63 2.59 1re6A11 MET 29 HG3 0.03 -0.08 0.07 -0.04 2.56 2.54 1re6A11 MET 29 HE3 0.03 0.02 0.02 -0.04 2.10 2.13 1re6A11 GLU 30 H 0.02 0.28 -0.28 -0.55 8.60 8.08 1re6A11 GLU 30 HA -0.02 0.05 0.50 -0.75 4.29 4.06 1re6A11 GLU 30 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 1re6A11 GLU 30 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.90 1re6A11 GLU 30 HG2 0.01 0.23 0.12 -0.04 2.34 2.66 1re6A11 GLU 30 HG3 0.00 -0.07 0.04 -0.04 2.34 2.26 1re6A11 LYS 31 H -0.04 0.31 -0.18 -0.55 8.42 7.96 1re6A11 LYS 31 HA -0.26 0.03 0.52 -0.75 4.32 3.85 1re6A11 LYS 31 HB2 -0.12 0.06 0.21 -0.04 1.87 1.98 1re6A11 LYS 31 HB3 -0.57 -0.09 -0.02 -0.04 1.79 1.06 1re6A11 LYS 31 HG2 -0.09 0.03 0.02 -0.04 1.46 1.37 1re6A11 LYS 31 HG3 -0.12 -0.07 -0.03 -0.04 1.46 1.19 1re6A11 LYS 31 HD2 -0.25 0.02 0.06 -0.04 1.69 1.47 1re6A11 LYS 31 HD3 -0.10 -0.03 -0.00 -0.04 1.68 1.51 1re6A11 LYS 31 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.82 1re6A11 LYS 31 HE3 -0.39 -0.01 -0.01 -0.04 2.99 2.54 1re6A11 TYR 32 H 0.02 0.72 -0.10 -0.55 8.29 8.38 1re6A11 TYR 32 HA -0.07 0.07 0.74 -0.75 4.56 4.55 1re6A11 TYR 32 HB2 -0.07 0.10 -0.13 -0.04 3.06 2.92 1re6A11 TYR 32 HB3 -0.06 -0.29 0.01 -0.04 2.98 2.60 1re6A11 TYR 32 HD2 -0.22 -0.05 -0.03 -0.04 7.15 6.81 1re6A11 TYR 32 HE2 -0.61 -0.02 -0.03 -0.04 6.85 6.15 1re6A11 ASN 33 H 0.08 0.00 0.16 -0.55 8.53 8.23 1re6A11 ASN 33 HA 0.04 0.31 0.87 -0.75 4.76 5.22 1re6A11 ASN 33 HB2 0.00 0.12 -0.10 -0.04 2.88 2.86 1re6A11 ASN 33 HB3 0.01 -0.07 0.01 -0.04 2.79 2.71 1re6A11 ASN 33 HD21 0.02 0.00 0.06 -0.04 7.03 7.07 1re6A11 ASN 33 HD22 0.02 -0.10 0.15 -0.04 7.74 7.77 1re6A11 ILE 34 H 0.08 0.00 0.14 -0.55 8.25 7.91 1re6A11 ILE 34 HA 0.02 0.24 0.80 -0.75 4.18 4.48 1re6A11 ILE 34 HB 0.03 -0.11 0.19 -0.04 1.89 1.95 1re6A11 ILE 34 HG12 0.02 0.07 0.05 -0.04 1.49 1.60 1re6A11 ILE 34 HG13 0.02 0.10 -0.03 -0.04 1.21 1.27 1re6A11 ILE 34 HG23 -0.00 0.00 0.07 -0.04 0.93 0.97 1re6A11 ILE 34 HD13 0.06 -0.01 0.10 -0.04 0.88 0.98 1re6A11 GLU 35 H -0.00 0.27 0.19 -0.55 8.60 8.51 1re6A11 GLU 35 HA -0.03 0.08 0.27 -0.75 4.29 3.86 1re6A11 GLU 35 HB2 -0.06 0.47 0.18 -0.04 2.09 2.64 1re6A11 GLU 35 HB3 -0.02 0.02 0.11 -0.04 1.99 2.06 1re6A11 GLU 35 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.22 1re6A11 GLU 35 HG3 -0.04 0.03 0.08 -0.04 2.34 2.37 1re6A11 LYS 36 H -0.03 0.04 -0.32 -0.55 8.42 7.55 1re6A11 LYS 36 HA -0.08 0.16 0.54 -0.75 4.32 4.18 1re6A11 LYS 36 HB2 -0.05 0.01 0.08 -0.04 1.87 1.87 1re6A11 LYS 36 HB3 -0.04 -0.00 0.01 -0.04 1.79 1.72 1re6A11 LYS 36 HG2 -0.06 0.01 -0.03 -0.04 1.46 1.34 1re6A11 LYS 36 HG3 -0.06 0.03 0.06 -0.04 1.46 1.45 1re6A11 LYS 36 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1re6A11 LYS 36 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 1re6A11 LYS 36 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 1re6A11 LYS 36 HE3 -0.02 0.03 0.01 -0.04 2.99 2.96 1re6A11 ASP 37 H -0.04 0.07 -0.18 -0.55 8.40 7.70 1re6A11 ASP 37 HA -0.21 0.13 0.56 -0.75 4.63 4.35 1re6A11 ASP 37 HB2 0.04 -0.08 0.19 -0.04 2.71 2.82 1re6A11 ASP 37 HB3 -0.24 0.09 0.04 -0.04 2.70 2.55 1re6A11 ILE 38 H -0.04 0.73 -0.04 -0.55 8.25 8.36 1re6A11 ILE 38 HA 0.01 0.13 0.37 -0.75 4.18 3.93 1re6A11 ILE 38 HB -0.01 -0.03 -0.13 -0.04 1.89 1.68 1re6A11 ILE 38 HG12 0.08 0.38 -0.45 -0.04 1.49 1.45 1re6A11 ILE 38 HG13 0.04 0.05 -0.28 -0.04 1.21 0.99 1re6A11 ILE 38 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.71 1re6A11 ILE 38 HD13 0.02 -0.01 -0.48 -0.04 0.88 0.37 1re6A11 ALA 39 H -0.07 0.34 -0.27 -0.55 8.40 7.85 1re6A11 ALA 39 HA -0.11 0.01 0.36 -0.75 4.34 3.84 1re6A11 ALA 39 HB3 -0.12 0.11 0.07 -0.04 1.41 1.43 1re6A11 ALA 40 H -0.10 0.29 -0.38 -0.55 8.40 7.66 1re6A11 ALA 40 HA -0.08 0.04 0.47 -0.75 4.34 4.01 1re6A11 ALA 40 HB3 -0.10 0.11 0.14 -0.04 1.41 1.52 1re6A11 TYR 41 H -0.07 0.46 -0.22 -0.55 8.29 7.92 1re6A11 TYR 41 HA -0.13 0.04 0.42 -0.75 4.56 4.14 1re6A11 TYR 41 HB2 -0.45 0.14 0.15 -0.04 3.06 2.85 1re6A11 TYR 41 HB3 -0.12 0.06 0.10 -0.04 2.98 2.98 1re6A11 TYR 41 HD2 -0.00 0.00 -0.03 -0.04 7.15 7.08 1re6A11 TYR 41 HE2 0.09 0.00 -0.06 -0.04 6.85 6.84 1re6A11 ILE 42 H -0.04 0.39 -0.28 -0.55 8.25 7.78 1re6A11 ILE 42 HA -0.12 0.08 0.45 -0.75 4.18 3.84 1re6A11 ILE 42 HB -0.20 0.03 0.06 -0.04 1.89 1.74 1re6A11 ILE 42 HG12 -0.00 -0.06 -0.32 -0.04 1.49 1.07 1re6A11 ILE 42 HG13 0.03 0.12 0.03 -0.04 1.21 1.35 1re6A11 ILE 42 HG23 -0.59 -0.03 -0.11 -0.04 0.93 0.16 1re6A11 ILE 42 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.64 1re6A11 LYS 43 H -0.15 0.52 -0.12 -0.55 8.42 8.11 1re6A11 LYS 43 HA -0.18 -0.00 0.47 -0.75 4.32 3.85 1re6A11 LYS 43 HB2 0.03 0.03 0.10 -0.04 1.87 1.98 1re6A11 LYS 43 HB3 -0.10 0.20 0.20 -0.04 1.79 2.05 1re6A11 LYS 43 HG2 -0.06 -0.00 0.07 -0.04 1.46 1.43 1re6A11 LYS 43 HG3 -0.04 0.07 -0.02 -0.04 1.46 1.43 1re6A11 LYS 43 HD2 0.08 -0.19 -0.16 -0.04 1.69 1.38 1re6A11 LYS 43 HD3 0.02 0.37 0.11 -0.04 1.68 2.13 1re6A11 LYS 43 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1re6A11 LYS 43 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1re6A11 LYS 44 H -0.09 0.54 -0.17 -0.55 8.42 8.15 1re6A11 LYS 44 HA -0.01 0.02 0.43 -0.75 4.32 4.00 1re6A11 LYS 44 HB2 -0.05 0.20 0.18 -0.04 1.87 2.15 1re6A11 LYS 44 HB3 -0.10 0.05 0.09 -0.04 1.79 1.79 1re6A11 LYS 44 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.32 1re6A11 LYS 44 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.42 1re6A11 LYS 44 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1re6A11 LYS 44 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1re6A11 LYS 44 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 1re6A11 LYS 44 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1re6A11 GLU 45 H -0.14 0.37 -0.34 -0.55 8.60 7.94 1re6A11 GLU 45 HA -0.10 0.08 0.49 -0.75 4.29 4.00 1re6A11 GLU 45 HB2 -0.34 0.17 0.15 -0.04 2.09 2.03 1re6A11 GLU 45 HB3 -0.05 0.05 0.11 -0.04 1.99 2.07 1re6A11 GLU 45 HG2 -0.13 0.00 -0.00 -0.04 2.34 2.16 1re6A11 GLU 45 HG3 -0.12 -0.05 -0.04 -0.04 2.34 2.09 1re6A11 PHE 46 H 0.01 0.47 -0.18 -0.55 8.34 8.08 1re6A11 PHE 46 HA -0.33 0.02 0.44 -0.75 4.62 4.00 1re6A11 PHE 46 HB2 -1.02 0.10 0.17 -0.04 3.15 2.36 1re6A11 PHE 46 HB3 -3.43 -0.06 -0.02 -0.04 3.06 -0.49 1re6A11 PHE 46 HD2 -2.23 0.03 -0.01 -0.04 7.28 5.04 1re6A11 PHE 46 HE2 -0.42 0.00 -0.07 -0.04 7.38 6.86 1re6A11 PHE 46 HZ -0.20 -0.08 -0.64 -0.04 7.32 6.36 1re6A11 ASP 47 H 0.01 0.41 -0.41 -0.55 8.40 7.86 1re6A11 ASP 47 HA 0.48 0.06 0.17 -0.75 4.63 4.58 1re6A11 ASP 47 HB2 0.17 0.17 0.15 -0.04 2.71 3.16 1re6A11 ASP 47 HB3 0.08 0.14 0.06 -0.04 2.70 2.95 1re6A11 LYS 48 H 0.04 0.28 -0.31 -0.55 8.42 7.88 1re6A11 LYS 48 HA 0.05 0.08 0.48 -0.75 4.32 4.18 1re6A11 LYS 48 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 1re6A11 LYS 48 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 1re6A11 LYS 48 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1re6A11 LYS 48 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 1re6A11 LYS 48 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1re6A11 LYS 48 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1re6A11 LYS 48 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1re6A11 LYS 48 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1re6A11 LYS 49 H 0.01 0.53 -0.07 -0.55 8.42 8.33 1re6A11 LYS 49 HA -0.05 0.06 0.50 -0.75 4.32 4.08 1re6A11 LYS 49 HB2 -0.09 0.08 0.11 -0.04 1.87 1.93 1re6A11 LYS 49 HB3 -0.04 -0.09 0.06 -0.04 1.79 1.67 1re6A11 LYS 49 HG2 -0.25 -0.00 -0.08 -0.04 1.46 1.08 1re6A11 LYS 49 HG3 -0.12 -0.01 0.02 -0.04 1.46 1.31 1re6A11 LYS 49 HD2 -0.14 -0.00 -0.04 -0.04 1.69 1.46 1re6A11 LYS 49 HD3 -0.21 -0.04 -0.07 -0.04 1.68 1.32 1re6A11 LYS 49 HE2 -0.19 -0.01 -0.04 -0.04 2.99 2.70 1re6A11 LYS 49 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.82 1re6A11 TYR 50 H 0.29 0.26 -0.12 -0.55 8.29 8.17 1re6A11 TYR 50 HA 0.11 0.07 0.66 -0.75 4.56 4.65 1re6A11 TYR 50 HB2 0.71 0.26 0.23 -0.04 3.06 4.22 1re6A11 TYR 50 HB3 0.58 -0.04 0.00 -0.04 2.98 3.48 1re6A11 TYR 50 HD2 -0.00 -0.00 -0.01 -0.04 7.15 7.10 1re6A11 TYR 50 HE2 -0.37 -0.04 -0.06 -0.04 6.85 6.33 1re6A11 ASN 51 H 0.65 0.29 0.11 -0.55 8.53 9.03 1re6A11 ASN 51 HA 0.17 0.17 0.33 -0.75 4.76 4.68 1re6A11 ASN 51 HB2 0.08 0.02 0.03 -0.04 2.88 2.98 1re6A11 ASN 51 HB3 0.13 0.20 0.20 -0.04 2.79 3.27 1re6A11 ASN 51 HD21 -0.01 0.12 -0.16 -0.04 7.03 6.93 1re6A11 ASN 51 HD22 -0.12 -0.11 -0.17 -0.04 7.74 7.30 1re6A11 PRO 52 HA 0.17 -0.11 0.48 -0.51 4.44 4.47 1re6A11 PRO 52 HB2 0.04 -0.00 -0.01 -0.04 2.28 2.27 1re6A11 PRO 52 HB3 0.07 0.00 0.12 -0.04 2.02 2.17 1re6A11 PRO 52 HG2 0.04 0.01 0.08 -0.04 2.03 2.13 1re6A11 PRO 52 HG3 0.05 0.03 0.08 -0.04 2.03 2.14 1re6A11 PRO 52 HD2 0.08 0.09 0.22 -0.04 3.68 4.02 1re6A11 PRO 52 HD3 0.10 0.26 0.18 -0.04 3.65 4.15 1re6A11 THR 53 H -0.01 0.09 0.02 -0.55 8.28 7.83 1re6A11 THR 53 HA 0.15 0.04 0.45 -0.75 4.39 4.28 1re6A11 THR 53 HB -0.06 -0.04 0.07 -0.04 4.32 4.25 1re6A11 THR 53 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.13 1re6A11 TRP 54 H 0.44 0.18 0.08 -0.55 7.97 8.13 1re6A11 TRP 54 HA 0.13 0.03 0.46 -0.75 4.62 4.49 1re6A11 TRP 54 HB2 -0.01 0.04 0.14 -0.04 3.23 3.36 1re6A11 TRP 54 HB3 -0.08 -0.03 -0.15 -0.04 3.23 2.93 1re6A11 TRP 54 HD1 0.11 -0.02 -0.27 -0.04 7.22 7.00 1re6A11 TRP 54 HE1 0.22 0.04 -0.03 -0.04 10.20 10.39 1re6A11 TRP 54 HE3 -0.10 -0.06 -0.27 -0.04 7.59 7.12 1re6A11 TRP 54 HZ2 -0.36 0.03 -0.05 -0.04 7.44 7.02 1re6A11 TRP 54 HZ3 0.02 0.00 -0.21 -0.04 7.13 6.90 1re6A11 TRP 54 HH2 -0.21 -0.02 -0.08 -0.04 7.19 6.84 1re6A11 HIS 55 H 0.29 0.43 0.24 -0.55 8.41 8.82 1re6A11 HIS 55 HA -0.10 0.07 0.70 -0.75 4.63 4.56 1re6A11 HIS 55 HB2 -0.23 0.29 0.39 -0.04 3.26 3.67 1re6A11 HIS 55 HB3 -0.12 -0.05 0.12 -0.04 3.20 3.11 1re6A11 HIS 55 HD2 0.09 0.00 0.03 -0.04 6.97 7.05 1re6A11 HIS 55 HE1 -0.05 -0.15 0.23 -0.04 7.75 7.74 1re6A11 CYS 56 H -0.10 0.33 0.05 -0.55 8.50 8.23 1re6A11 CYS 56 HA -0.30 0.10 0.63 -0.75 4.58 4.25 1re6A11 CYS 56 HB2 -0.16 -0.06 -0.00 -0.04 2.97 2.71 1re6A11 CYS 56 HB3 -0.14 0.08 0.14 -0.04 2.97 3.01 1re6A11 ILE 57 H -0.34 0.25 -0.03 -0.55 8.25 7.59 1re6A11 ILE 57 HA -0.19 0.17 0.85 -0.75 4.18 4.26 1re6A11 ILE 57 HB -0.15 -0.05 0.21 -0.04 1.89 1.87 1re6A11 ILE 57 HG12 -0.61 0.46 0.00 -0.04 1.49 1.30 1re6A11 ILE 57 HG13 -0.09 -0.04 -0.05 -0.04 1.21 0.98 1re6A11 ILE 57 HG23 -0.14 -0.01 -0.06 -0.04 0.93 0.67 1re6A11 ILE 57 HD13 -0.15 -0.03 -0.40 -0.04 0.88 0.25 1re6A11 VAL 58 H -0.15 0.22 0.01 -0.55 8.24 7.76 1re6A11 VAL 58 HA -0.12 0.25 0.85 -0.75 4.13 4.36 1re6A11 VAL 58 HB -0.09 0.09 0.15 -0.04 2.12 2.24 1re6A11 VAL 58 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 1re6A11 VAL 58 HG23 -0.12 -0.04 -0.18 -0.04 0.95 0.57 1re6A11 GLY 59 H -0.05 0.77 0.19 -0.55 8.43 8.80 1re6A11 GLY 59 HA2 -0.01 0.05 0.42 -0.51 4.01 3.96 1re6A11 GLY 59 HA3 -0.02 -0.04 0.39 -0.51 4.01 3.83 1re6A11 ARG 60 H 0.12 0.08 0.12 -0.55 8.46 8.23 1re6A11 ARG 60 HA 0.11 0.20 0.91 -0.75 4.34 4.81 1re6A11 ARG 60 HB2 0.13 -0.10 0.21 -0.04 1.90 2.09 1re6A11 ARG 60 HB3 0.10 0.09 0.06 -0.04 1.80 2.01 1re6A11 ARG 60 HG2 0.07 0.04 0.04 -0.04 1.67 1.78 1re6A11 ARG 60 HG3 0.07 0.17 0.01 -0.04 1.67 1.89 1re6A11 ARG 60 HD2 0.07 -0.23 -0.07 -0.04 3.22 2.95 1re6A11 ARG 60 HD3 0.09 0.00 0.05 -0.04 3.22 3.32 1re6A11 ASN 61 H 0.17 0.08 0.06 -0.55 8.53 8.30 1re6A11 ASN 61 HA 0.16 0.25 0.75 -0.75 4.76 5.17 1re6A11 ASN 61 HB2 0.06 -0.03 0.11 -0.04 2.88 2.97 1re6A11 ASN 61 HB3 0.07 0.04 0.13 -0.04 2.79 2.99 1re6A11 ASN 61 HD21 0.08 0.03 -0.07 -0.04 7.03 7.04 1re6A11 ASN 61 HD22 0.06 -0.01 -0.03 -0.04 7.74 7.71 1re6A11 PHE 62 H 0.28 0.11 -0.08 -0.55 8.34 8.09 1re6A11 PHE 62 HA 0.02 0.14 0.64 -0.75 4.62 4.65 1re6A11 PHE 62 HB2 0.01 -0.01 0.03 -0.04 3.15 3.14 1re6A11 PHE 62 HB3 0.01 -0.03 -0.07 -0.04 3.06 2.93 1re6A11 PHE 62 HD2 0.02 -0.09 -0.05 -0.04 7.28 7.12 1re6A11 PHE 62 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1re6A11 PHE 62 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1re6A11 GLY 63 H 0.02 0.13 0.05 -0.55 8.43 8.08 1re6A11 GLY 63 HA2 0.03 0.25 0.82 -0.51 4.01 4.60 1re6A11 GLY 63 HA3 0.01 0.04 0.33 -0.51 4.01 3.87 1re6A11 SER 64 H 0.17 0.09 -0.27 -0.55 8.46 7.90 1re6A11 SER 64 HA 0.16 0.03 0.39 -0.75 4.49 4.32 1re6A11 SER 64 HB2 0.17 0.03 -0.08 -0.04 3.95 4.03 1re6A11 SER 64 HB3 0.19 -0.04 0.01 -0.04 3.93 4.05 1re6A11 TYR 65 H 0.18 0.17 0.15 -0.55 8.29 8.25 1re6A11 TYR 65 HA 0.02 0.13 0.74 -0.75 4.56 4.70 1re6A11 TYR 65 HB2 0.00 0.09 -0.12 -0.04 3.06 2.99 1re6A11 TYR 65 HB3 0.02 -0.04 0.08 -0.04 2.98 3.01 1re6A11 TYR 65 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.07 1re6A11 TYR 65 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 1re6A11 VAL 66 H -0.16 0.24 -0.00 -0.55 8.24 7.77 1re6A11 VAL 66 HA -0.18 0.11 0.46 -0.75 4.13 3.77 1re6A11 VAL 66 HB 0.06 0.12 -0.14 -0.04 2.12 2.12 1re6A11 VAL 66 HG13 0.19 0.01 -0.07 -0.04 0.97 1.06 1re6A11 VAL 66 HG23 0.06 0.02 0.11 -0.04 0.95 1.10 1re6A11 THR 67 H -0.00 0.07 0.12 -0.55 8.28 7.92 1re6A11 THR 67 HA -0.12 0.14 0.54 -0.75 4.39 4.19 1re6A11 THR 67 HB -0.13 0.04 -0.03 -0.04 4.32 4.15 1re6A11 THR 67 HG23 -0.05 0.01 -0.01 -0.04 1.22 1.12 1re6A11 HIS 68 H -0.41 0.20 0.13 -0.55 8.41 7.78 1re6A11 HIS 68 HA 0.03 0.13 0.70 -0.75 4.63 4.74 1re6A11 HIS 68 HB2 -0.39 0.05 -0.10 -0.04 3.26 2.78 1re6A11 HIS 68 HB3 -0.08 0.07 -0.18 -0.04 3.20 2.97 1re6A11 HIS 68 HD2 -0.18 0.26 0.01 -0.04 6.97 7.01 1re6A11 HIS 68 HE1 -0.07 -0.01 -0.01 -0.04 7.75 7.62 1re6A11 GLU 69 H 0.17 0.28 0.11 -0.55 8.60 8.62 1re6A11 GLU 69 HA -0.06 0.16 0.91 -0.75 4.29 4.55 1re6A11 GLU 69 HB2 0.02 0.29 0.26 -0.04 2.09 2.62 1re6A11 GLU 69 HB3 0.02 -0.24 0.13 -0.04 1.99 1.86 1re6A11 GLU 69 HG2 -0.10 0.01 0.07 -0.04 2.34 2.28 1re6A11 GLU 69 HG3 -0.12 -0.10 0.08 -0.04 2.34 2.17 1re6A11 THR 70 H 0.00 0.15 0.15 -0.55 8.28 8.04 1re6A11 THR 70 HA -0.00 0.16 0.42 -0.75 4.39 4.21 1re6A11 THR 70 HB 0.02 0.07 0.01 -0.04 4.32 4.37 1re6A11 THR 70 HG23 -0.02 0.01 0.00 -0.04 1.22 1.18 1re6A11 LYS 71 H 0.10 0.01 -0.04 -0.55 8.42 7.93 1re6A11 LYS 71 HA 0.08 0.21 0.56 -0.75 4.32 4.41 1re6A11 LYS 71 HB2 0.29 -0.01 0.07 -0.04 1.87 2.17 1re6A11 LYS 71 HB3 0.10 -0.01 0.02 -0.04 1.79 1.85 1re6A11 LYS 71 HG2 0.07 -0.05 0.00 -0.04 1.46 1.44 1re6A11 LYS 71 HG3 0.10 0.04 0.02 -0.04 1.46 1.58 1re6A11 LYS 71 HD2 0.07 -0.03 0.04 -0.04 1.69 1.72 1re6A11 LYS 71 HD3 0.06 0.07 0.02 -0.04 1.68 1.79 1re6A11 LYS 71 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 1re6A11 LYS 71 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 1re6A11 HIS 72 H 0.25 0.02 -0.25 -0.55 8.41 7.88 1re6A11 HIS 72 HA 0.05 0.16 0.84 -0.75 4.63 4.92 1re6A11 HIS 72 HB2 -0.21 0.19 0.24 -0.04 3.26 3.45 1re6A11 HIS 72 HB3 -0.54 -0.12 0.10 -0.04 3.20 2.59 1re6A11 HIS 72 HD2 -0.04 -0.19 -0.16 -0.04 6.97 6.54 1re6A11 HIS 72 HE1 0.22 0.06 -0.10 -0.04 7.75 7.88 1re6A11 PHE 73 H 0.22 0.24 -0.12 -0.55 8.34 8.13 1re6A11 PHE 73 HA 0.27 0.08 0.67 -0.75 4.62 4.88 1re6A11 PHE 73 HB2 0.04 0.29 -0.28 -0.04 3.15 3.17 1re6A11 PHE 73 HB3 0.06 -0.06 -0.00 -0.04 3.06 3.02 1re6A11 PHE 73 HD2 -0.03 -0.00 -0.01 -0.04 7.28 7.20 1re6A11 PHE 73 HE2 -0.40 0.00 -0.03 -0.04 7.38 6.91 1re6A11 PHE 73 HZ -0.62 0.01 -0.07 -0.04 7.32 6.60 1re6A11 ILE 74 H 0.04 0.40 0.17 -0.55 8.25 8.30 1re6A11 ILE 74 HA 0.25 0.38 0.82 -0.75 4.18 4.88 1re6A11 ILE 74 HB 0.24 -0.01 -0.09 -0.04 1.89 1.98 1re6A11 ILE 74 HG12 0.56 -0.02 -0.28 -0.04 1.49 1.71 1re6A11 ILE 74 HG13 0.29 -0.07 0.01 -0.04 1.21 1.40 1re6A11 ILE 74 HG23 0.23 -0.04 -0.04 -0.04 0.93 1.04 1re6A11 ILE 74 HD13 0.27 0.01 -0.06 -0.04 0.88 1.06 1re6A11 TYR 75 H 0.25 0.16 -0.08 -0.55 8.29 8.07 1re6A11 TYR 75 HA -0.27 0.52 1.09 -0.75 4.56 5.16 1re6A11 TYR 75 HB2 0.02 0.06 -0.05 -0.04 3.06 3.05 1re6A11 TYR 75 HB3 0.06 -0.14 0.17 -0.04 2.98 3.02 1re6A11 TYR 75 HD2 -0.09 0.09 -0.09 -0.04 7.15 7.01 1re6A11 TYR 75 HE2 -0.07 -0.00 -0.16 -0.04 6.85 6.57 1re6A11 PHE 76 H -0.75 0.63 0.28 -0.55 8.34 7.95 1re6A11 PHE 76 HA -0.24 0.30 0.46 -0.75 4.62 4.39 1re6A11 PHE 76 HB2 -0.04 -0.11 -0.32 -0.04 3.15 2.64 1re6A11 PHE 76 HB3 -0.03 0.01 -0.25 -0.04 3.06 2.74 1re6A11 PHE 76 HD2 -0.03 -0.03 -0.32 -0.04 7.28 6.87 1re6A11 PHE 76 HE2 -0.03 0.03 -0.12 -0.04 7.38 7.21 1re6A11 PHE 76 HZ -0.09 0.02 -0.17 -0.04 7.32 7.05 1re6A11 TYR 77 H 0.22 0.35 0.10 -0.55 8.29 8.41 1re6A11 TYR 77 HA -0.07 0.20 0.75 -0.75 4.56 4.68 1re6A11 TYR 77 HB2 -0.03 0.01 0.19 -0.04 3.06 3.19 1re6A11 TYR 77 HB3 -0.02 0.04 -0.15 -0.04 2.98 2.81 1re6A11 TYR 77 HD2 -0.14 0.00 -0.03 -0.04 7.15 6.94 1re6A11 TYR 77 HE2 -0.08 0.00 -0.05 -0.04 6.85 6.68 1re6A11 LEU 78 H 0.09 1.09 0.34 -0.55 8.37 9.34 1re6A11 LEU 78 HA 0.11 0.10 0.32 -0.75 4.35 4.13 1re6A11 LEU 78 HB2 0.09 0.09 0.16 -0.04 1.64 1.94 1re6A11 LEU 78 HB3 0.07 -0.04 0.22 -0.04 1.64 1.85 1re6A11 LEU 78 HG 0.09 -0.00 -0.05 -0.04 1.64 1.64 1re6A11 LEU 78 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 1re6A11 LEU 78 HD23 0.22 -0.02 -0.06 -0.04 0.89 0.99 1re6A11 GLY 79 H 0.10 0.40 -0.60 -0.55 8.43 7.79 1re6A11 GLY 79 HA2 0.04 0.37 0.49 -0.51 4.01 4.39 1re6A11 GLY 79 HA3 0.04 0.12 0.60 -0.51 4.01 4.26 1re6A11 GLN 80 H 0.06 0.42 -0.37 -0.55 8.47 8.04 1re6A11 GLN 80 HA 0.07 0.17 0.61 -0.75 4.36 4.45 1re6A11 GLN 80 HB2 0.04 0.03 0.00 -0.04 2.15 2.18 1re6A11 GLN 80 HB3 0.04 -0.03 0.17 -0.04 2.02 2.16 1re6A11 GLN 80 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.33 1re6A11 GLN 80 HG3 0.03 0.15 -0.03 -0.04 2.39 2.49 1re6A11 GLN 80 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.85 1re6A11 GLN 80 HE22 0.01 0.01 -0.07 -0.04 7.69 7.60 1re6A11 VAL 81 H 0.09 0.01 -0.23 -0.55 8.24 7.56 1re6A11 VAL 81 HA 0.06 0.34 0.82 -0.75 4.13 4.59 1re6A11 VAL 81 HB 0.02 -0.07 0.01 -0.04 2.12 2.04 1re6A11 VAL 81 HG13 0.01 0.05 -0.04 -0.04 0.97 0.94 1re6A11 VAL 81 HG23 0.04 -0.00 -0.24 -0.04 0.95 0.71 1re6A11 ALA 82 H 0.04 0.99 0.39 -0.55 8.40 9.27 1re6A11 ALA 82 HA -0.39 -0.01 0.66 -0.75 4.34 3.85 1re6A11 ALA 82 HB3 -0.07 0.05 -0.02 -0.04 1.41 1.32 1re6A11 ILE 83 H -0.43 0.72 0.40 -0.55 8.25 8.39 1re6A11 ILE 83 HA -0.23 0.13 0.89 -0.75 4.18 4.22 1re6A11 ILE 83 HB -0.93 0.14 0.21 -0.04 1.89 1.28 1re6A11 ILE 83 HG12 -0.15 -0.07 -0.09 -0.04 1.49 1.14 1re6A11 ILE 83 HG13 -0.11 0.02 -0.16 -0.04 1.21 0.91 1re6A11 ILE 83 HG23 -0.69 -0.02 -0.23 -0.04 0.93 -0.06 1re6A11 ILE 83 HD13 0.17 0.01 -0.06 -0.04 0.88 0.96 1re6A11 LEU 84 H -0.24 0.30 0.04 -0.55 8.37 7.93 1re6A11 LEU 84 HA -0.06 0.31 1.03 -0.75 4.35 4.88 1re6A11 LEU 84 HB2 -0.14 0.03 0.27 -0.04 1.64 1.75 1re6A11 LEU 84 HB3 0.01 0.02 0.16 -0.04 1.64 1.79 1re6A11 LEU 84 HG 0.13 -0.03 -0.31 -0.04 1.64 1.39 1re6A11 LEU 84 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 1re6A11 LEU 84 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1re6A11 LEU 85 H -0.30 0.32 -0.02 -0.55 8.37 7.82 1re6A11 LEU 85 HA -0.30 0.08 0.64 -0.75 4.35 4.02 1re6A11 LEU 85 HB2 -0.24 -0.05 -0.04 -0.04 1.64 1.28 1re6A11 LEU 85 HB3 -0.05 0.00 0.06 -0.04 1.64 1.62 1re6A11 LEU 85 HG 0.39 0.00 -0.33 -0.04 1.64 1.66 1re6A11 LEU 85 HD13 -0.38 -0.00 -0.18 -0.04 0.93 0.33 1re6A11 LEU 85 HD23 -0.38 0.00 -0.11 -0.04 0.89 0.36 1re6A11 PHE 86 H -0.39 0.44 0.12 -0.55 8.34 7.95 1re6A11 PHE 86 HA -0.09 -0.02 0.21 -0.75 4.62 3.96 1re6A11 PHE 86 HB2 -0.32 0.15 0.20 -0.04 3.15 3.14 1re6A11 PHE 86 HB3 -0.77 -0.15 0.10 -0.04 3.06 2.19 1re6A11 PHE 86 HD2 -0.60 0.00 -0.08 -0.04 7.28 6.55 1re6A11 PHE 86 HE2 -0.26 0.00 -0.05 -0.04 7.38 7.02 1re6A11 PHE 86 HZ -0.08 -0.07 -0.08 -0.04 7.32 7.05 1re6A11 LYS 87 H -0.10 0.40 0.24 -0.55 8.42 8.40 1re6A11 LYS 87 HA -0.22 0.13 0.96 -0.75 4.32 4.44 1re6A11 LYS 87 HB2 -0.23 0.19 -0.06 -0.04 1.87 1.72 1re6A11 LYS 87 HB3 -0.44 -0.20 -0.11 -0.04 1.79 0.99 1re6A11 LYS 87 HG2 -1.29 -0.09 -0.08 -0.04 1.46 -0.05 1re6A11 LYS 87 HG3 -0.76 0.03 -0.25 -0.04 1.46 0.43 1re6A11 LYS 87 HD2 -2.27 -0.06 -0.28 -0.04 1.69 -0.97 1re6A11 LYS 87 HD3 -1.12 -0.01 -0.18 -0.04 1.68 0.32 1re6A11 LYS 87 HE2 -0.29 -0.21 -0.58 -0.04 2.99 1.87 1re6A11 LYS 87 HE3 -0.20 0.43 -0.54 -0.04 2.99 2.64 1re6A11 SER 88 H -0.13 0.09 0.18 -0.55 8.46 8.05 1re6A11 SER 88 HA -0.17 0.15 0.61 -0.75 4.49 4.32 1re6A11 SER 88 HB2 -0.16 0.04 -0.45 -0.04 3.95 3.34 1re6A11 SER 88 HB3 -0.18 -0.08 -0.12 -0.04 3.93 3.51 1re6A11 GLY 89 H 0.14 0.03 0.12 -0.55 8.43 8.17 1re6A11 GLY 89 HA2 0.09 0.05 0.23 -0.51 4.01 3.87 1re6A11 GLY 89 HA3 0.01 0.23 0.40 -0.51 4.01 4.13