============================================================================= 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 10.689 -12.378 0.468 -99.200 -91.000 TYR 46 0.840 7.875 -14.059 -3.136 -99.200 -91.000 PHE 51 1.000 -2.070 -12.543 -6.870 -99.200 -91.000 TYR 55 0.840 -4.180 -13.437 -11.696 -99.200 -91.000 TRP 59 1.040 -2.452 -7.932 -9.907 -99.200 -91.000 TRP6 59 1.020 -4.301 -9.003 -8.895 -99.200 -91.000 HIS 60 0.900 -3.501 -0.119 -7.733 -99.200 -91.000 PHE 67 1.000 -1.092 3.333 6.300 -99.200 -91.000 TYR 70 0.840 -12.121 7.716 -1.259 -99.200 -91.000 HIS 73 0.900 -13.520 1.741 -4.408 -99.200 -91.000 HIS 77 0.900 -8.963 -7.997 -11.172 -99.200 -91.000 PHE 78 1.000 -11.861 -3.133 -2.318 -99.200 -91.000 TYR 80 0.840 -8.730 -5.048 5.258 -99.200 -91.000 PHE 81 1.000 -5.846 -11.732 2.293 -99.200 -91.000 TYR 82 0.840 -5.638 -10.084 11.752 -99.200 -91.000 PHE 91 1.000 -6.688 -1.782 -3.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1re6A1 GLY -4 HA2 0.01 -0.03 0.13 -0.51 4.01 3.61 1re6A1 GLY -4 HA3 0.00 -0.07 0.18 -0.51 4.01 3.62 1re6A1 PRO -3 HA 0.01 0.02 0.47 -0.51 4.44 4.43 1re6A1 PRO -3 HB2 0.01 -0.02 -0.08 -0.04 2.28 2.14 1re6A1 PRO -3 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1re6A1 PRO -3 HG2 0.01 -0.00 0.04 -0.04 2.03 2.03 1re6A1 PRO -3 HG3 0.01 0.05 0.04 -0.04 2.03 2.08 1re6A1 PRO -3 HD2 0.01 -0.00 0.14 -0.04 3.68 3.79 1re6A1 PRO -3 HD3 0.01 0.29 0.16 -0.04 3.65 4.06 1re6A1 LEU -2 H 0.01 0.14 0.18 -0.55 8.37 8.16 1re6A1 LEU -2 HA 0.01 0.04 0.67 -0.75 4.35 4.32 1re6A1 LEU -2 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 1re6A1 LEU -2 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 1re6A1 LEU -2 HG 0.01 0.12 0.04 -0.04 1.64 1.76 1re6A1 LEU -2 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1re6A1 LEU -2 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 1re6A1 GLY -1 H 0.02 0.08 0.19 -0.55 8.43 8.17 1re6A1 GLY -1 HA2 0.03 0.03 0.25 -0.51 4.01 3.80 1re6A1 GLY -1 HA3 0.04 0.17 0.60 -0.51 4.01 4.30 1re6A1 SER 0 H 0.02 -0.13 0.08 -0.55 8.46 7.89 1re6A1 SER 0 HA 0.02 0.25 0.80 -0.75 4.49 4.80 1re6A1 SER 0 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 1re6A1 SER 0 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 1re6A1 MET 1 H 0.01 -0.03 0.17 -0.55 8.47 8.07 1re6A1 MET 1 HA 0.01 0.20 0.68 -0.75 4.52 4.65 1re6A1 MET 1 HB2 0.01 -0.05 0.17 -0.04 2.15 2.24 1re6A1 MET 1 HB3 0.00 0.03 0.03 -0.04 2.03 2.06 1re6A1 MET 1 HG2 0.00 0.05 0.01 -0.04 2.63 2.65 1re6A1 MET 1 HG3 0.01 -0.02 0.01 -0.04 2.56 2.51 1re6A1 MET 1 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 1re6A1 SER 2 H 0.01 0.04 0.10 -0.55 8.46 8.06 1re6A1 SER 2 HA 0.00 0.14 0.59 -0.75 4.49 4.47 1re6A1 SER 2 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 1re6A1 SER 2 HB3 -0.00 0.15 -0.10 -0.04 3.93 3.93 1re6A1 ASP 3 H -0.01 0.20 0.02 -0.55 8.40 8.07 1re6A1 ASP 3 HA 0.01 0.16 0.57 -0.75 4.63 4.62 1re6A1 ASP 3 HB2 0.05 0.04 0.22 -0.04 2.71 2.98 1re6A1 ASP 3 HB3 0.03 -0.02 -0.07 -0.04 2.70 2.60 1re6A1 ARG 4 H -0.02 0.14 -0.01 -0.55 8.46 8.02 1re6A1 ARG 4 HA -0.06 0.07 0.55 -0.75 4.34 4.14 1re6A1 ARG 4 HB2 -0.02 0.02 0.18 -0.04 1.90 2.03 1re6A1 ARG 4 HB3 -0.03 0.06 0.10 -0.04 1.80 1.88 1re6A1 ARG 4 HG2 -0.04 0.04 -0.04 -0.04 1.67 1.59 1re6A1 ARG 4 HG3 -0.03 -0.13 0.01 -0.04 1.67 1.48 1re6A1 ARG 4 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.19 1re6A1 ARG 4 HD3 -0.02 0.05 0.00 -0.04 3.22 3.21 1re6A1 LYS 5 H -0.05 0.51 0.05 -0.55 8.42 8.38 1re6A1 LYS 5 HA -0.04 0.06 0.59 -0.75 4.32 4.18 1re6A1 LYS 5 HB2 -0.02 0.03 -0.32 -0.04 1.87 1.52 1re6A1 LYS 5 HB3 -0.01 0.02 -0.11 -0.04 1.79 1.65 1re6A1 LYS 5 HG2 -0.03 0.06 -0.10 -0.04 1.46 1.36 1re6A1 LYS 5 HG3 -0.03 0.01 0.07 -0.04 1.46 1.47 1re6A1 LYS 5 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 1re6A1 LYS 5 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 1re6A1 LYS 5 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1re6A1 LYS 5 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1re6A1 ALA 6 H -0.06 0.13 0.12 -0.55 8.40 8.04 1re6A1 ALA 6 HA 0.06 0.30 0.39 -0.75 4.34 4.34 1re6A1 ALA 6 HB3 -0.23 -0.01 0.08 -0.04 1.41 1.21 1re6A1 VAL 7 H 0.13 0.68 0.48 -0.55 8.24 8.98 1re6A1 VAL 7 HA 0.05 0.16 0.68 -0.75 4.13 4.27 1re6A1 VAL 7 HB 0.19 -0.07 0.27 -0.04 2.12 2.46 1re6A1 VAL 7 HG13 0.06 0.01 0.05 -0.04 0.97 1.05 1re6A1 VAL 7 HG23 0.16 0.08 0.14 -0.04 0.95 1.29 1re6A1 ILE 8 H 0.03 0.44 -0.31 -0.55 8.25 7.86 1re6A1 ILE 8 HA 0.12 0.01 0.57 -0.75 4.18 4.13 1re6A1 ILE 8 HB 0.03 0.07 -0.05 -0.04 1.89 1.91 1re6A1 ILE 8 HG12 -0.02 -0.18 -0.07 -0.04 1.49 1.18 1re6A1 ILE 8 HG13 -0.07 0.27 0.01 -0.04 1.21 1.37 1re6A1 ILE 8 HG23 0.16 0.02 -0.06 -0.04 0.93 1.01 1re6A1 ILE 8 HD13 -0.29 -0.00 -0.02 -0.04 0.88 0.52 1re6A1 LYS 9 H 0.10 0.07 0.33 -0.55 8.42 8.37 1re6A1 LYS 9 HA 0.06 0.16 0.69 -0.75 4.32 4.48 1re6A1 LYS 9 HB2 0.07 0.01 0.06 -0.04 1.87 1.96 1re6A1 LYS 9 HB3 0.05 0.12 -0.07 -0.04 1.79 1.85 1re6A1 LYS 9 HG2 0.08 0.00 0.07 -0.04 1.46 1.56 1re6A1 LYS 9 HG3 0.12 0.01 -0.03 -0.04 1.46 1.52 1re6A1 LYS 9 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.67 1re6A1 LYS 9 HD3 0.04 0.05 -0.04 -0.04 1.68 1.69 1re6A1 LYS 9 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 1re6A1 LYS 9 HE3 0.08 0.01 -0.04 -0.04 2.99 3.00 1re6A1 ASN 10 H 0.14 0.16 0.29 -0.55 8.53 8.57 1re6A1 ASN 10 HA 0.14 0.24 0.66 -0.75 4.76 5.05 1re6A1 ASN 10 HB2 0.28 0.06 0.26 -0.04 2.88 3.43 1re6A1 ASN 10 HB3 0.18 0.00 0.19 -0.04 2.79 3.13 1re6A1 ASN 10 HD21 0.12 0.02 -0.05 -0.04 7.03 7.08 1re6A1 ASN 10 HD22 0.14 0.05 -0.02 -0.04 7.74 7.87 1re6A1 ALA 11 H 0.11 0.22 -0.59 -0.55 8.40 7.59 1re6A1 ALA 11 HA 0.14 -0.06 0.78 -0.75 4.34 4.44 1re6A1 ALA 11 HB3 0.09 0.00 0.00 -0.04 1.41 1.46 1re6A1 ASP 12 H 0.16 0.17 0.47 -0.55 8.40 8.64 1re6A1 ASP 12 HA 0.11 0.17 0.88 -0.75 4.63 5.03 1re6A1 ASP 12 HB2 0.25 -0.02 -0.12 -0.04 2.71 2.78 1re6A1 ASP 12 HB3 0.25 0.05 0.03 -0.04 2.70 3.00 1re6A1 MET 13 H 0.14 -0.11 0.18 -0.55 8.47 8.14 1re6A1 MET 13 HA 0.08 0.32 0.50 -0.75 4.52 4.65 1re6A1 MET 13 HB2 0.12 -0.07 -0.06 -0.04 2.15 2.09 1re6A1 MET 13 HB3 0.07 0.02 0.15 -0.04 2.03 2.23 1re6A1 MET 13 HG2 0.18 -0.15 -0.09 -0.04 2.63 2.53 1re6A1 MET 13 HG3 0.18 0.01 -0.23 -0.04 2.56 2.48 1re6A1 MET 13 HE3 0.40 -0.01 -0.18 -0.04 2.10 2.28 1re6A1 SER 14 H 0.04 0.19 0.23 -0.55 8.46 8.38 1re6A1 SER 14 HA 0.05 0.18 0.41 -0.75 4.49 4.38 1re6A1 SER 14 HB2 0.05 -0.06 0.17 -0.04 3.95 4.07 1re6A1 SER 14 HB3 0.05 0.16 0.20 -0.04 3.93 4.30 1re6A1 GLU 15 H 0.04 0.23 0.19 -0.55 8.60 8.51 1re6A1 GLU 15 HA 0.03 0.13 0.38 -0.75 4.29 4.07 1re6A1 GLU 15 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1re6A1 GLU 15 HB3 0.02 0.05 0.04 -0.04 1.99 2.05 1re6A1 GLU 15 HG2 0.02 0.05 0.07 -0.04 2.34 2.43 1re6A1 GLU 15 HG3 0.03 0.00 0.12 -0.04 2.34 2.45 1re6A1 ASP 16 H 0.04 0.09 -0.26 -0.55 8.40 7.72 1re6A1 ASP 16 HA 0.03 0.13 0.44 -0.75 4.63 4.47 1re6A1 ASP 16 HB2 0.04 0.02 0.07 -0.04 2.71 2.80 1re6A1 ASP 16 HB3 0.07 0.01 -0.01 -0.04 2.70 2.73 1re6A1 MET 17 H 0.07 0.18 -0.38 -0.55 8.47 7.79 1re6A1 MET 17 HA 0.08 0.10 0.50 -0.75 4.52 4.46 1re6A1 MET 17 HB2 0.08 0.14 0.05 -0.04 2.15 2.38 1re6A1 MET 17 HB3 0.15 -0.01 -0.03 -0.04 2.03 2.10 1re6A1 MET 17 HG2 0.10 0.05 0.00 -0.04 2.63 2.74 1re6A1 MET 17 HG3 0.12 -0.07 -0.02 -0.04 2.56 2.55 1re6A1 MET 17 HE3 -0.46 0.01 0.06 -0.04 2.10 1.68 1re6A1 GLN 18 H 0.06 0.67 -0.10 -0.55 8.47 8.55 1re6A1 GLN 18 HA 0.03 0.00 0.33 -0.75 4.36 3.97 1re6A1 GLN 18 HB2 0.01 0.09 0.04 -0.04 2.15 2.25 1re6A1 GLN 18 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.92 1re6A1 GLN 18 HG2 0.07 -0.15 -0.04 -0.04 2.40 2.23 1re6A1 GLN 18 HG3 0.06 0.23 -0.20 -0.04 2.39 2.44 1re6A1 GLN 18 HE21 0.05 0.28 -0.28 -0.04 6.97 6.99 1re6A1 GLN 18 HE22 0.04 -0.04 -0.13 -0.04 7.69 7.52 1re6A1 GLN 19 H 0.01 0.34 -0.43 -0.55 8.47 7.84 1re6A1 GLN 19 HA -0.05 0.07 0.51 -0.75 4.36 4.14 1re6A1 GLN 19 HB2 0.01 0.08 0.12 -0.04 2.15 2.32 1re6A1 GLN 19 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 1re6A1 GLN 19 HG2 -0.01 0.08 0.07 -0.04 2.40 2.50 1re6A1 GLN 19 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.33 1re6A1 GLN 19 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.82 1re6A1 GLN 19 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1re6A1 ASP 20 H 0.04 0.34 -0.26 -0.55 8.40 7.97 1re6A1 ASP 20 HA 0.04 0.05 0.45 -0.75 4.63 4.42 1re6A1 ASP 20 HB2 0.01 0.23 0.19 -0.04 2.71 3.11 1re6A1 ASP 20 HB3 0.08 0.04 0.13 -0.04 2.70 2.91 1re6A1 ALA 21 H 0.09 0.48 -0.30 -0.55 8.40 8.11 1re6A1 ALA 21 HA -0.00 0.05 0.44 -0.75 4.34 4.07 1re6A1 ALA 21 HB3 0.08 0.06 0.02 -0.04 1.41 1.52 1re6A1 VAL 22 H -0.14 0.39 -0.22 -0.55 8.24 7.72 1re6A1 VAL 22 HA -0.26 0.01 0.48 -0.75 4.13 3.61 1re6A1 VAL 22 HB -0.14 0.11 0.14 -0.04 2.12 2.18 1re6A1 VAL 22 HG13 -0.14 -0.02 0.03 -0.04 0.97 0.80 1re6A1 VAL 22 HG23 -0.46 -0.03 0.07 -0.04 0.95 0.49 1re6A1 ASP 23 H -0.02 0.44 -0.25 -0.55 8.40 8.02 1re6A1 ASP 23 HA -0.01 0.07 0.50 -0.75 4.63 4.44 1re6A1 ASP 23 HB2 -0.00 0.26 0.16 -0.04 2.71 3.08 1re6A1 ASP 23 HB3 0.02 0.01 0.08 -0.04 2.70 2.78 1re6A1 CYS 24 H 0.06 0.51 -0.16 -0.55 8.50 8.36 1re6A1 CYS 24 HA 0.07 0.08 0.50 -0.75 4.58 4.48 1re6A1 CYS 24 HB2 0.20 0.24 0.19 -0.04 2.97 3.57 1re6A1 CYS 24 HB3 0.04 -0.03 0.09 -0.04 2.97 3.03 1re6A1 ALA 25 H 0.03 0.47 -0.20 -0.55 8.40 8.16 1re6A1 ALA 25 HA 0.05 0.03 0.40 -0.75 4.34 4.07 1re6A1 ALA 25 HB3 0.11 0.13 0.06 -0.04 1.41 1.68 1re6A1 THR 26 H 0.02 0.36 -0.36 -0.55 8.28 7.75 1re6A1 THR 26 HA 0.01 0.05 0.43 -0.75 4.39 4.13 1re6A1 THR 26 HB -0.01 0.06 0.15 -0.04 4.32 4.48 1re6A1 THR 26 HG23 0.00 0.02 0.13 -0.04 1.22 1.33 1re6A1 GLN 27 H 0.05 0.31 -0.33 -0.55 8.47 7.96 1re6A1 GLN 27 HA 0.05 0.07 0.46 -0.75 4.36 4.18 1re6A1 GLN 27 HB2 0.10 0.09 0.23 -0.04 2.15 2.54 1re6A1 GLN 27 HB3 0.13 -0.04 0.03 -0.04 2.02 2.09 1re6A1 GLN 27 HG2 0.04 -0.05 0.05 -0.04 2.40 2.40 1re6A1 GLN 27 HG3 0.04 0.26 0.15 -0.04 2.39 2.80 1re6A1 GLN 27 HE21 0.03 0.09 -0.09 -0.04 6.97 6.96 1re6A1 GLN 27 HE22 0.03 -0.05 -0.06 -0.04 7.69 7.57 1re6A1 ALA 28 H 0.12 0.67 -0.07 -0.55 8.40 8.58 1re6A1 ALA 28 HA 0.10 0.00 0.42 -0.75 4.34 4.11 1re6A1 ALA 28 HB3 0.18 0.00 0.10 -0.04 1.41 1.65 1re6A1 MET 29 H 0.05 0.27 -0.57 -0.55 8.47 7.68 1re6A1 MET 29 HA 0.03 0.12 0.51 -0.75 4.52 4.42 1re6A1 MET 29 HB2 0.02 0.14 0.15 -0.04 2.15 2.41 1re6A1 MET 29 HB3 0.01 0.15 0.10 -0.04 2.03 2.24 1re6A1 MET 29 HG2 -0.01 0.03 0.02 -0.04 2.63 2.63 1re6A1 MET 29 HG3 -0.00 -0.09 0.06 -0.04 2.56 2.48 1re6A1 MET 29 HE3 -0.04 0.00 -0.03 -0.04 2.10 1.99 1re6A1 GLU 30 H 0.02 0.18 -0.44 -0.55 8.60 7.81 1re6A1 GLU 30 HA -0.02 0.04 0.51 -0.75 4.29 4.07 1re6A1 GLU 30 HB2 0.00 0.12 0.19 -0.04 2.09 2.37 1re6A1 GLU 30 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.90 1re6A1 GLU 30 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.26 1re6A1 GLU 30 HG3 0.01 0.46 0.23 -0.04 2.34 2.99 1re6A1 LYS 31 H -0.02 0.38 -0.00 -0.55 8.42 8.22 1re6A1 LYS 31 HA -0.19 0.07 0.57 -0.75 4.32 4.02 1re6A1 LYS 31 HB2 -0.08 0.06 0.10 -0.04 1.87 1.91 1re6A1 LYS 31 HB3 -0.20 -0.03 -0.03 -0.04 1.79 1.49 1re6A1 LYS 31 HG2 -0.15 0.01 0.04 -0.04 1.46 1.31 1re6A1 LYS 31 HG3 -0.12 -0.04 -0.00 -0.04 1.46 1.26 1re6A1 LYS 31 HD2 -0.83 -0.04 -0.06 -0.04 1.69 0.72 1re6A1 LYS 31 HD3 -0.58 0.03 0.10 -0.04 1.68 1.20 1re6A1 LYS 31 HE2 -0.16 0.01 0.02 -0.04 2.99 2.82 1re6A1 LYS 31 HE3 -0.10 -0.02 -0.00 -0.04 2.99 2.83 1re6A1 TYR 32 H 0.04 0.62 -0.03 -0.55 8.29 8.37 1re6A1 TYR 32 HA -0.09 0.12 0.79 -0.75 4.56 4.63 1re6A1 TYR 32 HB2 -0.13 0.13 -0.06 -0.04 3.06 2.96 1re6A1 TYR 32 HB3 -0.09 -0.30 0.01 -0.04 2.98 2.57 1re6A1 TYR 32 HD2 -0.32 -0.05 -0.04 -0.04 7.15 6.69 1re6A1 TYR 32 HE2 -0.57 -0.01 -0.03 -0.04 6.85 6.19 1re6A1 ASN 33 H 0.07 0.06 0.07 -0.55 8.53 8.18 1re6A1 ASN 33 HA 0.02 0.18 0.60 -0.75 4.76 4.81 1re6A1 ASN 33 HB2 -0.01 0.21 -0.22 -0.04 2.88 2.81 1re6A1 ASN 33 HB3 -0.00 -0.05 0.07 -0.04 2.79 2.77 1re6A1 ASN 33 HD21 -0.00 -0.03 0.08 -0.04 7.03 7.03 1re6A1 ASN 33 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.73 1re6A1 ILE 34 H 0.06 0.16 0.04 -0.55 8.25 7.96 1re6A1 ILE 34 HA 0.01 0.28 0.92 -0.75 4.18 4.64 1re6A1 ILE 34 HB 0.04 -0.17 0.14 -0.04 1.89 1.85 1re6A1 ILE 34 HG12 0.05 -0.13 -0.17 -0.04 1.49 1.20 1re6A1 ILE 34 HG13 0.04 0.07 -0.01 -0.04 1.21 1.27 1re6A1 ILE 34 HG23 0.01 0.01 0.06 -0.04 0.93 0.97 1re6A1 ILE 34 HD13 0.01 0.13 -0.11 -0.04 0.88 0.86 1re6A1 GLU 35 H 0.00 0.29 0.13 -0.55 8.60 8.48 1re6A1 GLU 35 HA -0.02 0.06 0.30 -0.75 4.29 3.87 1re6A1 GLU 35 HB2 -0.01 -0.05 0.16 -0.04 2.09 2.14 1re6A1 GLU 35 HB3 -0.03 0.34 0.12 -0.04 1.99 2.38 1re6A1 GLU 35 HG2 -0.00 -0.01 -0.09 -0.04 2.34 2.20 1re6A1 GLU 35 HG3 0.01 -0.01 0.08 -0.04 2.34 2.37 1re6A1 LYS 36 H -0.02 0.08 -0.21 -0.55 8.42 7.72 1re6A1 LYS 36 HA -0.05 0.16 0.57 -0.75 4.32 4.24 1re6A1 LYS 36 HB2 -0.03 0.07 0.04 -0.04 1.87 1.91 1re6A1 LYS 36 HB3 -0.03 0.05 0.07 -0.04 1.79 1.84 1re6A1 LYS 36 HG2 -0.01 -0.10 0.04 -0.04 1.46 1.36 1re6A1 LYS 36 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.34 1re6A1 LYS 36 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 1re6A1 LYS 36 HD3 -0.01 0.02 0.01 -0.04 1.68 1.67 1re6A1 LYS 36 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1re6A1 LYS 36 HE3 0.00 0.05 -0.00 -0.04 2.99 3.00 1re6A1 ASP 37 H -0.02 0.03 -0.24 -0.55 8.40 7.62 1re6A1 ASP 37 HA -0.14 0.15 0.55 -0.75 4.63 4.43 1re6A1 ASP 37 HB2 0.06 -0.10 0.18 -0.04 2.71 2.80 1re6A1 ASP 37 HB3 -0.02 0.09 0.03 -0.04 2.70 2.77 1re6A1 ILE 38 H -0.04 0.81 0.04 -0.55 8.25 8.51 1re6A1 ILE 38 HA -0.04 0.13 0.43 -0.75 4.18 3.94 1re6A1 ILE 38 HB -0.02 -0.01 -0.10 -0.04 1.89 1.72 1re6A1 ILE 38 HG12 0.05 0.27 -0.41 -0.04 1.49 1.36 1re6A1 ILE 38 HG13 0.02 -0.08 -0.05 -0.04 1.21 1.05 1re6A1 ILE 38 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 1re6A1 ILE 38 HD13 0.01 -0.03 -0.34 -0.04 0.88 0.47 1re6A1 ALA 39 H -0.06 0.33 -0.24 -0.55 8.40 7.89 1re6A1 ALA 39 HA -0.10 0.01 0.37 -0.75 4.34 3.87 1re6A1 ALA 39 HB3 -0.09 0.04 0.06 -0.04 1.41 1.38 1re6A1 ALA 40 H -0.08 0.31 -0.35 -0.55 8.40 7.73 1re6A1 ALA 40 HA -0.08 0.05 0.47 -0.75 4.34 4.03 1re6A1 ALA 40 HB3 -0.07 0.16 0.12 -0.04 1.41 1.58 1re6A1 TYR 41 H -0.07 0.38 -0.29 -0.55 8.29 7.76 1re6A1 TYR 41 HA -0.17 0.06 0.42 -0.75 4.56 4.12 1re6A1 TYR 41 HB2 -0.55 0.22 0.18 -0.04 3.06 2.87 1re6A1 TYR 41 HB3 -0.21 0.00 0.13 -0.04 2.98 2.87 1re6A1 TYR 41 HD2 -0.11 -0.01 -0.02 -0.04 7.15 6.97 1re6A1 TYR 41 HE2 0.08 0.01 -0.06 -0.04 6.85 6.84 1re6A1 ILE 42 H -0.05 0.43 -0.21 -0.55 8.25 7.87 1re6A1 ILE 42 HA -0.14 0.09 0.44 -0.75 4.18 3.82 1re6A1 ILE 42 HB -0.38 -0.05 -0.03 -0.04 1.89 1.40 1re6A1 ILE 42 HG12 -0.11 0.44 0.18 -0.04 1.49 1.96 1re6A1 ILE 42 HG13 -0.24 0.04 -0.01 -0.04 1.21 0.96 1re6A1 ILE 42 HG23 0.00 -0.03 -0.19 -0.04 0.93 0.67 1re6A1 ILE 42 HD13 -0.18 -0.04 -0.09 -0.04 0.88 0.52 1re6A1 LYS 43 H -0.16 0.39 -0.30 -0.55 8.42 7.79 1re6A1 LYS 43 HA -0.26 -0.01 0.39 -0.75 4.32 3.68 1re6A1 LYS 43 HB2 -0.12 0.08 0.13 -0.04 1.87 1.92 1re6A1 LYS 43 HB3 -0.08 0.08 0.14 -0.04 1.79 1.89 1re6A1 LYS 43 HG2 0.10 -0.15 -0.04 -0.04 1.46 1.33 1re6A1 LYS 43 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 1re6A1 LYS 43 HD2 -0.02 0.05 -0.10 -0.04 1.69 1.57 1re6A1 LYS 43 HD3 0.03 -0.08 -0.39 -0.04 1.68 1.20 1re6A1 LYS 43 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1re6A1 LYS 43 HE3 0.13 -0.18 0.13 -0.04 2.99 3.03 1re6A1 LYS 44 H -0.11 0.58 -0.23 -0.55 8.42 8.11 1re6A1 LYS 44 HA -0.03 0.02 0.39 -0.75 4.32 3.94 1re6A1 LYS 44 HB2 -0.07 0.23 0.18 -0.04 1.87 2.17 1re6A1 LYS 44 HB3 -0.14 0.08 0.10 -0.04 1.79 1.79 1re6A1 LYS 44 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.31 1re6A1 LYS 44 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 1re6A1 LYS 44 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1re6A1 LYS 44 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 1re6A1 LYS 44 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1re6A1 LYS 44 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1re6A1 GLU 45 H -0.15 0.36 -0.34 -0.55 8.60 7.94 1re6A1 GLU 45 HA -0.09 0.08 0.48 -0.75 4.29 4.01 1re6A1 GLU 45 HB2 -0.24 0.12 0.13 -0.04 2.09 2.06 1re6A1 GLU 45 HB3 0.00 0.07 0.10 -0.04 1.99 2.12 1re6A1 GLU 45 HG2 -0.09 -0.00 -0.00 -0.04 2.34 2.21 1re6A1 GLU 45 HG3 -0.09 -0.04 -0.04 -0.04 2.34 2.12 1re6A1 PHE 46 H 0.02 0.47 -0.17 -0.55 8.34 8.11 1re6A1 PHE 46 HA -0.32 0.02 0.47 -0.75 4.62 4.03 1re6A1 PHE 46 HB2 -1.00 0.07 0.14 -0.04 3.15 2.32 1re6A1 PHE 46 HB3 -3.16 -0.03 -0.04 -0.04 3.06 -0.22 1re6A1 PHE 46 HD2 -2.03 0.04 -0.01 -0.04 7.28 5.24 1re6A1 PHE 46 HE2 -0.39 -0.00 -0.07 -0.04 7.38 6.88 1re6A1 PHE 46 HZ -0.23 -0.10 -0.51 -0.04 7.32 6.44 1re6A1 ASP 47 H -0.03 0.53 -0.29 -0.55 8.40 8.06 1re6A1 ASP 47 HA 0.46 0.13 0.12 -0.75 4.63 4.58 1re6A1 ASP 47 HB2 0.13 0.11 0.09 -0.04 2.71 3.00 1re6A1 ASP 47 HB3 0.07 0.11 0.03 -0.04 2.70 2.87 1re6A1 LYS 48 H 0.03 0.26 -0.38 -0.55 8.42 7.77 1re6A1 LYS 48 HA 0.04 0.08 0.55 -0.75 4.32 4.25 1re6A1 LYS 48 HB2 -0.01 0.20 0.16 -0.04 1.87 2.19 1re6A1 LYS 48 HB3 -0.02 0.01 0.09 -0.04 1.79 1.84 1re6A1 LYS 48 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1re6A1 LYS 48 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 1re6A1 LYS 48 HD2 -0.00 0.05 -0.19 -0.04 1.69 1.51 1re6A1 LYS 48 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1re6A1 LYS 48 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.88 1re6A1 LYS 48 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1re6A1 LYS 49 H 0.03 0.45 -0.07 -0.55 8.42 8.27 1re6A1 LYS 49 HA -0.03 0.12 0.63 -0.75 4.32 4.29 1re6A1 LYS 49 HB2 -0.06 0.07 0.13 -0.04 1.87 1.97 1re6A1 LYS 49 HB3 0.02 -0.06 0.10 -0.04 1.79 1.81 1re6A1 LYS 49 HG2 -0.11 0.01 0.04 -0.04 1.46 1.36 1re6A1 LYS 49 HG3 -0.12 -0.04 -0.01 -0.04 1.46 1.25 1re6A1 LYS 49 HD2 -0.56 -0.04 -0.12 -0.04 1.69 0.92 1re6A1 LYS 49 HD3 -0.39 0.06 -0.26 -0.04 1.68 1.06 1re6A1 LYS 49 HE2 -0.17 -0.03 -0.03 -0.04 2.99 2.72 1re6A1 LYS 49 HE3 -0.32 -0.03 -0.05 -0.04 2.99 2.54 1re6A1 TYR 50 H 0.34 0.29 0.04 -0.55 8.29 8.41 1re6A1 TYR 50 HA 0.16 0.06 0.58 -0.75 4.56 4.61 1re6A1 TYR 50 HB2 0.87 0.25 0.13 -0.04 3.06 4.27 1re6A1 TYR 50 HB3 0.67 -0.05 0.10 -0.04 2.98 3.66 1re6A1 TYR 50 HD2 0.05 0.01 0.04 -0.04 7.15 7.20 1re6A1 TYR 50 HE2 -0.24 -0.03 -0.04 -0.04 6.85 6.49 1re6A1 ASN 51 H 0.25 -0.07 -0.79 -0.55 8.53 7.37 1re6A1 ASN 51 HA 0.14 0.18 0.29 -0.75 4.76 4.62 1re6A1 ASN 51 HB2 0.13 0.19 0.25 -0.04 2.88 3.41 1re6A1 ASN 51 HB3 0.09 -0.02 0.08 -0.04 2.79 2.90 1re6A1 ASN 51 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.90 1re6A1 ASN 51 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 1re6A1 PRO 52 HA 0.19 -0.16 0.46 -0.51 4.44 4.42 1re6A1 PRO 52 HB2 0.05 0.00 -0.01 -0.04 2.28 2.29 1re6A1 PRO 52 HB3 0.07 -0.03 0.13 -0.04 2.02 2.16 1re6A1 PRO 52 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 1re6A1 PRO 52 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 1re6A1 PRO 52 HD2 0.08 0.07 0.23 -0.04 3.68 4.01 1re6A1 PRO 52 HD3 0.09 0.23 0.21 -0.04 3.65 4.14 1re6A1 THR 53 H 0.01 0.04 0.05 -0.55 8.28 7.84 1re6A1 THR 53 HA 0.14 0.01 0.45 -0.75 4.39 4.24 1re6A1 THR 53 HB -0.01 -0.07 0.10 -0.04 4.32 4.30 1re6A1 THR 53 HG23 -0.05 0.05 -0.02 -0.04 1.22 1.16 1re6A1 TRP 54 H 0.39 0.15 0.08 -0.55 7.97 8.04 1re6A1 TRP 54 HA 0.13 0.04 0.54 -0.75 4.62 4.57 1re6A1 TRP 54 HB2 0.00 0.04 0.05 -0.04 3.23 3.27 1re6A1 TRP 54 HB3 -0.05 -0.05 -0.14 -0.04 3.23 2.95 1re6A1 TRP 54 HD1 0.12 0.00 -0.34 -0.04 7.22 6.96 1re6A1 TRP 54 HE1 0.27 0.20 -0.19 -0.04 10.20 10.43 1re6A1 TRP 54 HE3 -0.02 -0.07 -0.24 -0.04 7.59 7.22 1re6A1 TRP 54 HZ2 -0.35 0.06 -0.03 -0.04 7.44 7.08 1re6A1 TRP 54 HZ3 0.08 -0.04 -0.18 -0.04 7.13 6.95 1re6A1 TRP 54 HH2 -0.16 -0.03 -0.05 -0.04 7.19 6.91 1re6A1 HIS 55 H 0.14 0.28 0.10 -0.55 8.41 8.38 1re6A1 HIS 55 HA -0.18 0.16 0.96 -0.75 4.63 4.82 1re6A1 HIS 55 HB2 -0.98 0.47 0.42 -0.04 3.26 3.13 1re6A1 HIS 55 HB3 -0.63 -0.02 0.12 -0.04 3.20 2.63 1re6A1 HIS 55 HD2 -0.12 -0.05 0.15 -0.04 6.97 6.90 1re6A1 HIS 55 HE1 0.01 0.03 0.03 -0.04 7.75 7.78 1re6A1 CYS 56 H -0.12 0.24 -0.01 -0.55 8.50 8.07 1re6A1 CYS 56 HA -0.16 0.09 0.70 -0.75 4.58 4.46 1re6A1 CYS 56 HB2 -0.13 -0.05 -0.03 -0.04 2.97 2.72 1re6A1 CYS 56 HB3 -0.11 0.05 0.06 -0.04 2.97 2.93 1re6A1 ILE 57 H -0.10 0.18 -0.08 -0.55 8.25 7.70 1re6A1 ILE 57 HA -0.09 0.15 0.78 -0.75 4.18 4.27 1re6A1 ILE 57 HB 0.07 -0.03 0.22 -0.04 1.89 2.11 1re6A1 ILE 57 HG12 -0.02 0.30 -0.17 -0.04 1.49 1.56 1re6A1 ILE 57 HG13 0.32 -0.02 -0.07 -0.04 1.21 1.41 1re6A1 ILE 57 HG23 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1re6A1 ILE 57 HD13 -0.04 0.07 -0.31 -0.04 0.88 0.56 1re6A1 VAL 58 H -0.08 0.21 0.03 -0.55 8.24 7.84 1re6A1 VAL 58 HA -0.08 0.21 0.84 -0.75 4.13 4.35 1re6A1 VAL 58 HB -0.06 0.13 0.17 -0.04 2.12 2.32 1re6A1 VAL 58 HG13 -0.05 0.00 -0.19 -0.04 0.97 0.70 1re6A1 VAL 58 HG23 -0.10 -0.04 -0.18 -0.04 0.95 0.58 1re6A1 GLY 59 H -0.00 0.66 0.16 -0.55 8.43 8.71 1re6A1 GLY 59 HA2 0.03 0.01 0.35 -0.51 4.01 3.89 1re6A1 GLY 59 HA3 0.04 0.01 0.45 -0.51 4.01 4.00 1re6A1 ARG 60 H 0.13 0.08 0.12 -0.55 8.46 8.24 1re6A1 ARG 60 HA 0.13 0.16 0.63 -0.75 4.34 4.51 1re6A1 ARG 60 HB2 0.10 0.01 0.16 -0.04 1.90 2.13 1re6A1 ARG 60 HB3 0.12 -0.20 0.23 -0.04 1.80 1.91 1re6A1 ARG 60 HG2 0.10 0.07 0.03 -0.04 1.67 1.82 1re6A1 ARG 60 HG3 0.07 0.03 0.04 -0.04 1.67 1.77 1re6A1 ARG 60 HD2 0.07 0.08 -0.12 -0.04 3.22 3.21 1re6A1 ARG 60 HD3 0.05 0.05 -0.03 -0.04 3.22 3.25 1re6A1 ASN 61 H 0.13 0.10 0.04 -0.55 8.53 8.25 1re6A1 ASN 61 HA 0.16 0.27 0.81 -0.75 4.76 5.24 1re6A1 ASN 61 HB2 0.04 -0.04 0.12 -0.04 2.88 2.96 1re6A1 ASN 61 HB3 0.04 0.06 0.11 -0.04 2.79 2.96 1re6A1 ASN 61 HD21 0.14 0.47 -0.35 -0.04 7.03 7.24 1re6A1 ASN 61 HD22 0.04 -0.02 -0.16 -0.04 7.74 7.56 1re6A1 PHE 62 H 0.29 0.11 -0.14 -0.55 8.34 8.05 1re6A1 PHE 62 HA 0.01 0.07 0.46 -0.75 4.62 4.41 1re6A1 PHE 62 HB2 0.03 0.01 0.03 -0.04 3.15 3.18 1re6A1 PHE 62 HB3 0.02 -0.04 -0.08 -0.04 3.06 2.92 1re6A1 PHE 62 HD2 0.03 -0.06 -0.04 -0.04 7.28 7.16 1re6A1 PHE 62 HE2 0.02 0.01 -0.02 -0.04 7.38 7.36 1re6A1 PHE 62 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1re6A1 GLY 63 H -0.05 0.11 0.07 -0.55 8.43 8.02 1re6A1 GLY 63 HA2 0.01 0.26 0.78 -0.51 4.01 4.56 1re6A1 GLY 63 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1re6A1 SER 64 H 0.16 0.10 -0.38 -0.55 8.46 7.80 1re6A1 SER 64 HA 0.14 0.02 0.40 -0.75 4.49 4.30 1re6A1 SER 64 HB2 0.13 0.04 -0.14 -0.04 3.95 3.93 1re6A1 SER 64 HB3 0.20 -0.05 -0.02 -0.04 3.93 4.03 1re6A1 TYR 65 H 0.15 0.16 0.12 -0.55 8.29 8.16 1re6A1 TYR 65 HA -0.10 0.16 0.85 -0.75 4.56 4.72 1re6A1 TYR 65 HB2 -0.04 0.06 -0.01 -0.04 3.06 3.03 1re6A1 TYR 65 HB3 -0.02 -0.04 0.17 -0.04 2.98 3.06 1re6A1 TYR 65 HD2 -0.07 -0.00 0.00 -0.04 7.15 7.04 1re6A1 TYR 65 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.72 1re6A1 VAL 66 H -0.31 0.23 0.01 -0.55 8.24 7.62 1re6A1 VAL 66 HA -0.17 0.16 0.68 -0.75 4.13 4.04 1re6A1 VAL 66 HB 0.08 -0.19 0.17 -0.04 2.12 2.14 1re6A1 VAL 66 HG13 0.09 0.01 -0.30 -0.04 0.97 0.73 1re6A1 VAL 66 HG23 0.12 0.02 -0.16 -0.04 0.95 0.89 1re6A1 THR 67 H -0.02 0.09 0.11 -0.55 8.28 7.91 1re6A1 THR 67 HA -0.03 0.11 0.55 -0.75 4.39 4.27 1re6A1 THR 67 HB -0.08 -0.06 0.01 -0.04 4.32 4.15 1re6A1 THR 67 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.11 1re6A1 HIS 68 H 0.11 0.22 0.17 -0.55 8.41 8.36 1re6A1 HIS 68 HA -0.08 0.12 0.62 -0.75 4.63 4.54 1re6A1 HIS 68 HB2 -0.98 0.02 -0.10 -0.04 3.26 2.16 1re6A1 HIS 68 HB3 -0.51 0.08 -0.16 -0.04 3.20 2.58 1re6A1 HIS 68 HD2 -0.81 0.01 -0.11 -0.04 6.97 6.01 1re6A1 HIS 68 HE1 -0.16 -0.01 0.01 -0.04 7.75 7.55 1re6A1 GLU 69 H 0.05 0.33 0.11 -0.55 8.60 8.54 1re6A1 GLU 69 HA -0.15 0.22 0.93 -0.75 4.29 4.54 1re6A1 GLU 69 HB2 -0.03 -0.06 0.14 -0.04 2.09 2.09 1re6A1 GLU 69 HB3 -0.07 0.11 0.01 -0.04 1.99 1.99 1re6A1 GLU 69 HG2 0.01 0.29 0.22 -0.04 2.34 2.82 1re6A1 GLU 69 HG3 0.11 -0.69 0.08 -0.04 2.34 1.79 1re6A1 THR 70 H -0.06 0.21 0.13 -0.55 8.28 8.00 1re6A1 THR 70 HA 0.01 0.15 0.37 -0.75 4.39 4.17 1re6A1 THR 70 HB -0.00 0.00 0.04 -0.04 4.32 4.32 1re6A1 THR 70 HG23 0.01 0.03 0.10 -0.04 1.22 1.32 1re6A1 LYS 71 H 0.09 -0.08 -0.58 -0.55 8.42 7.30 1re6A1 LYS 71 HA 0.10 0.24 0.86 -0.75 4.32 4.76 1re6A1 LYS 71 HB2 0.26 0.00 0.04 -0.04 1.87 2.14 1re6A1 LYS 71 HB3 0.25 0.00 0.02 -0.04 1.79 2.02 1re6A1 LYS 71 HG2 0.06 -0.09 -0.14 -0.04 1.46 1.25 1re6A1 LYS 71 HG3 0.08 0.04 -0.01 -0.04 1.46 1.53 1re6A1 LYS 71 HD2 0.07 0.06 0.03 -0.04 1.69 1.80 1re6A1 LYS 71 HD3 0.05 0.02 -0.04 -0.04 1.68 1.66 1re6A1 LYS 71 HE2 0.07 0.02 0.00 -0.04 2.99 3.05 1re6A1 LYS 71 HE3 0.11 -0.02 0.03 -0.04 2.99 3.06 1re6A1 HIS 72 H 0.24 0.03 -0.10 -0.55 8.41 8.04 1re6A1 HIS 72 HA 0.11 0.14 0.91 -0.75 4.63 5.03 1re6A1 HIS 72 HB2 -0.11 0.42 0.35 -0.04 3.26 3.89 1re6A1 HIS 72 HB3 -0.27 -0.42 0.26 -0.04 3.20 2.73 1re6A1 HIS 72 HD2 -1.31 -0.04 -0.04 -0.04 6.97 5.53 1re6A1 HIS 72 HE1 0.04 0.02 -0.07 -0.04 7.75 7.69 1re6A1 PHE 73 H 0.26 0.18 -0.15 -0.55 8.34 8.07 1re6A1 PHE 73 HA 0.29 0.09 0.69 -0.75 4.62 4.93 1re6A1 PHE 73 HB2 0.09 0.20 -0.15 -0.04 3.15 3.25 1re6A1 PHE 73 HB3 0.08 -0.04 0.01 -0.04 3.06 3.07 1re6A1 PHE 73 HD2 -0.01 0.00 -0.07 -0.04 7.28 7.16 1re6A1 PHE 73 HE2 -0.14 0.00 -0.10 -0.04 7.38 7.09 1re6A1 PHE 73 HZ -0.22 0.01 -0.09 -0.04 7.32 6.98 1re6A1 ILE 74 H -0.06 0.60 0.23 -0.55 8.25 8.47 1re6A1 ILE 74 HA 0.07 0.26 0.84 -0.75 4.18 4.60 1re6A1 ILE 74 HB 0.17 -0.11 -0.09 -0.04 1.89 1.82 1re6A1 ILE 74 HG12 0.44 -0.00 -0.27 -0.04 1.49 1.62 1re6A1 ILE 74 HG13 0.19 -0.05 0.06 -0.04 1.21 1.37 1re6A1 ILE 74 HG23 0.26 0.02 0.01 -0.04 0.93 1.18 1re6A1 ILE 74 HD13 0.12 0.01 -0.05 -0.04 0.88 0.91 1re6A1 TYR 75 H 0.14 0.28 -0.10 -0.55 8.29 8.06 1re6A1 TYR 75 HA -0.18 0.38 1.14 -0.75 4.56 5.14 1re6A1 TYR 75 HB2 -0.20 0.03 -0.08 -0.04 3.06 2.77 1re6A1 TYR 75 HB3 -0.04 -0.09 0.15 -0.04 2.98 2.96 1re6A1 TYR 75 HD2 -0.05 0.00 -0.06 -0.04 7.15 7.00 1re6A1 TYR 75 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.72 1re6A1 PHE 76 H -0.66 0.76 0.30 -0.55 8.34 8.19 1re6A1 PHE 76 HA -0.16 0.18 0.75 -0.75 4.62 4.64 1re6A1 PHE 76 HB2 -0.05 -0.21 0.01 -0.04 3.15 2.85 1re6A1 PHE 76 HB3 -0.04 0.01 -0.10 -0.04 3.06 2.89 1re6A1 PHE 76 HD2 -0.05 0.00 -0.10 -0.04 7.28 7.08 1re6A1 PHE 76 HE2 -0.05 0.00 -0.16 -0.04 7.38 7.13 1re6A1 PHE 76 HZ -0.08 0.05 -0.18 -0.04 7.32 7.08 1re6A1 TYR 77 H 0.27 0.08 -0.02 -0.55 8.29 8.07 1re6A1 TYR 77 HA -0.09 0.20 0.77 -0.75 4.56 4.68 1re6A1 TYR 77 HB2 -0.12 0.12 -0.20 -0.04 3.06 2.83 1re6A1 TYR 77 HB3 -0.02 -0.01 0.11 -0.04 2.98 3.02 1re6A1 TYR 77 HD2 -0.03 0.02 -0.18 -0.04 7.15 6.92 1re6A1 TYR 77 HE2 0.00 0.05 -0.21 -0.04 6.85 6.65 1re6A1 LEU 78 H -0.19 0.98 0.25 -0.55 8.37 8.86 1re6A1 LEU 78 HA -0.11 0.16 0.72 -0.75 4.35 4.37 1re6A1 LEU 78 HB2 -0.00 0.06 0.13 -0.04 1.64 1.79 1re6A1 LEU 78 HB3 -0.06 0.05 0.07 -0.04 1.64 1.67 1re6A1 LEU 78 HG 0.08 -0.08 -0.17 -0.04 1.64 1.43 1re6A1 LEU 78 HD13 0.27 -0.00 -0.11 -0.04 0.93 1.05 1re6A1 LEU 78 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 1re6A1 GLY 79 H -0.34 0.39 0.02 -0.55 8.43 7.96 1re6A1 GLY 79 HA2 -0.17 0.33 0.37 -0.51 4.01 4.03 1re6A1 GLY 79 HA3 -0.17 0.03 0.38 -0.51 4.01 3.74 1re6A1 GLN 80 H -0.32 0.59 0.01 -0.55 8.47 8.20 1re6A1 GLN 80 HA 0.10 0.13 0.43 -0.75 4.36 4.27 1re6A1 GLN 80 HB2 -0.03 -0.01 -0.04 -0.04 2.15 2.03 1re6A1 GLN 80 HB3 0.05 -0.03 0.17 -0.04 2.02 2.17 1re6A1 GLN 80 HG2 0.02 0.15 -0.45 -0.04 2.40 2.07 1re6A1 GLN 80 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.27 1re6A1 GLN 80 HE21 0.10 -0.02 0.02 -0.04 6.97 7.02 1re6A1 GLN 80 HE22 0.07 0.01 -0.02 -0.04 7.69 7.71 1re6A1 VAL 81 H -0.46 0.09 -0.18 -0.55 8.24 7.14 1re6A1 VAL 81 HA 0.06 0.22 0.69 -0.75 4.13 4.34 1re6A1 VAL 81 HB -0.06 -0.08 0.00 -0.04 2.12 1.95 1re6A1 VAL 81 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 1re6A1 VAL 81 HG23 -0.04 0.06 -0.35 -0.04 0.95 0.57 1re6A1 ALA 82 H 0.10 1.20 0.48 -0.55 8.40 9.64 1re6A1 ALA 82 HA -0.06 0.07 1.00 -0.75 4.34 4.60 1re6A1 ALA 82 HB3 0.01 0.02 0.18 -0.04 1.41 1.58 1re6A1 ILE 83 H -0.46 0.15 0.06 -0.55 8.25 7.46 1re6A1 ILE 83 HA -0.22 0.17 0.87 -0.75 4.18 4.25 1re6A1 ILE 83 HB -1.73 -0.06 0.03 -0.04 1.89 0.08 1re6A1 ILE 83 HG12 -0.16 -0.03 -0.13 -0.04 1.49 1.13 1re6A1 ILE 83 HG13 -0.18 0.03 -0.21 -0.04 1.21 0.81 1re6A1 ILE 83 HG23 -0.35 -0.00 -0.22 -0.04 0.93 0.33 1re6A1 ILE 83 HD13 0.12 0.01 -0.10 -0.04 0.88 0.87 1re6A1 LEU 84 H -0.09 0.46 0.12 -0.55 8.37 8.33 1re6A1 LEU 84 HA 0.09 0.30 1.10 -0.75 4.35 5.09 1re6A1 LEU 84 HB2 0.27 0.02 -0.03 -0.04 1.64 1.86 1re6A1 LEU 84 HB3 0.15 -0.02 0.27 -0.04 1.64 2.00 1re6A1 LEU 84 HG 0.42 0.00 -0.05 -0.04 1.64 1.97 1re6A1 LEU 84 HD13 -0.33 0.01 -0.10 -0.04 0.93 0.47 1re6A1 LEU 84 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1re6A1 LEU 85 H -0.06 0.26 0.01 -0.55 8.37 8.02 1re6A1 LEU 85 HA -0.05 0.11 0.71 -0.75 4.35 4.36 1re6A1 LEU 85 HB2 -0.08 -0.06 -0.03 -0.04 1.64 1.43 1re6A1 LEU 85 HB3 0.11 -0.01 0.06 -0.04 1.64 1.76 1re6A1 LEU 85 HG 0.37 -0.00 -0.32 -0.04 1.64 1.65 1re6A1 LEU 85 HD13 -0.18 -0.01 -0.18 -0.04 0.93 0.52 1re6A1 LEU 85 HD23 -0.34 -0.00 -0.11 -0.04 0.89 0.40 1re6A1 PHE 86 H -0.15 0.46 0.15 -0.55 8.34 8.25 1re6A1 PHE 86 HA 0.17 -0.09 0.19 -0.75 4.62 4.13 1re6A1 PHE 86 HB2 0.33 0.24 0.23 -0.04 3.15 3.91 1re6A1 PHE 86 HB3 -0.03 -0.13 -0.02 -0.04 3.06 2.84 1re6A1 PHE 86 HD2 0.11 0.00 0.00 -0.04 7.28 7.35 1re6A1 PHE 86 HE2 0.09 0.00 -0.02 -0.04 7.38 7.41 1re6A1 PHE 86 HZ 0.07 -0.08 -0.08 -0.04 7.32 7.18 1re6A1 LYS 87 H 0.06 0.16 0.15 -0.55 8.42 8.24 1re6A1 LYS 87 HA -0.16 0.01 1.03 -0.75 4.32 4.46 1re6A1 LYS 87 HB2 -1.64 -0.08 -0.03 -0.04 1.87 0.09 1re6A1 LYS 87 HB3 -0.78 0.02 0.08 -0.04 1.79 1.07 1re6A1 LYS 87 HG2 -0.52 0.04 -0.27 -0.04 1.46 0.67 1re6A1 LYS 87 HG3 -0.60 0.02 -0.25 -0.04 1.46 0.59 1re6A1 LYS 87 HD2 -2.79 -0.06 -0.21 -0.04 1.69 -1.41 1re6A1 LYS 87 HD3 -0.94 -0.04 -0.14 -0.04 1.68 0.52 1re6A1 LYS 87 HE2 -0.29 -0.05 -0.29 -0.04 2.99 2.32 1re6A1 LYS 87 HE3 -0.21 -0.08 -0.51 -0.04 2.99 2.15 1re6A1 SER 88 H -0.33 0.06 0.20 -0.55 8.46 7.84 1re6A1 SER 88 HA -0.16 0.17 0.81 -0.75 4.49 4.56 1re6A1 SER 88 HB2 -0.12 -0.02 -0.14 -0.04 3.95 3.63 1re6A1 SER 88 HB3 -0.06 0.07 -0.38 -0.04 3.93 3.51 1re6A1 GLY 89 H -0.09 0.03 0.13 -0.55 8.43 7.96 1re6A1 GLY 89 HA2 0.01 0.17 0.42 -0.51 4.01 4.10 1re6A1 GLY 89 HA3 0.16 0.04 0.23 -0.51 4.01 3.93