============================================================================= 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 10.770 -12.693 -0.210 -99.200 -91.000 TYR 46 0.840 7.039 -14.661 -3.777 -99.200 -91.000 PHE 51 1.000 -2.294 -12.576 -6.746 -99.200 -91.000 TYR 55 0.840 -4.148 -13.569 -10.885 -99.200 -91.000 TRP 59 1.040 -2.840 -7.934 -10.083 -99.200 -91.000 TRP6 59 1.020 -4.559 -9.017 -8.883 -99.200 -91.000 HIS 60 0.900 -2.791 -0.187 -7.844 -99.200 -91.000 PHE 67 1.000 -1.096 3.265 6.252 -99.200 -91.000 TYR 70 0.840 -12.715 8.278 -0.811 -99.200 -91.000 HIS 73 0.900 -7.398 0.540 -6.701 -99.200 -91.000 HIS 77 0.900 -8.793 -8.153 -10.901 -99.200 -91.000 PHE 78 1.000 -11.687 -3.661 -1.718 -99.200 -91.000 TYR 80 0.840 -8.833 -5.697 5.769 -99.200 -91.000 PHE 81 1.000 -5.949 -12.042 1.920 -99.200 -91.000 TYR 82 0.840 -7.898 -8.317 9.739 -99.200 -91.000 PHE 91 1.000 -6.348 -1.276 -2.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1re6A19 GLY -4 HA2 -0.00 -0.12 0.05 -0.51 4.01 3.42 1re6A19 GLY -4 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.61 1re6A19 PRO -3 HA -0.00 0.11 0.45 -0.51 4.44 4.48 1re6A19 PRO -3 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.23 1re6A19 PRO -3 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1re6A19 PRO -3 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 1re6A19 PRO -3 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 1re6A19 PRO -3 HD2 -0.00 -0.06 0.14 -0.04 3.68 3.72 1re6A19 PRO -3 HD3 -0.00 0.32 0.14 -0.04 3.65 4.07 1re6A19 LEU -2 H -0.00 -0.03 -0.05 -0.55 8.37 7.75 1re6A19 LEU -2 HA 0.00 0.22 0.82 -0.75 4.35 4.64 1re6A19 LEU -2 HB2 0.00 0.00 -0.13 -0.04 1.64 1.47 1re6A19 LEU -2 HB3 -0.00 0.00 0.04 -0.04 1.64 1.64 1re6A19 LEU -2 HG 0.00 0.00 -0.06 -0.04 1.64 1.54 1re6A19 LEU -2 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1re6A19 LEU -2 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 1re6A19 GLY -1 H -0.00 0.02 0.05 -0.55 8.43 7.94 1re6A19 GLY -1 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 1re6A19 GLY -1 HA3 -0.00 0.12 0.33 -0.51 4.01 3.95 1re6A19 SER 0 H -0.00 0.04 0.15 -0.55 8.46 8.11 1re6A19 SER 0 HA -0.00 0.22 0.92 -0.75 4.49 4.88 1re6A19 SER 0 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 1re6A19 SER 0 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 1re6A19 MET 1 H -0.00 -0.06 0.16 -0.55 8.47 8.03 1re6A19 MET 1 HA -0.00 0.09 0.59 -0.75 4.52 4.44 1re6A19 MET 1 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 1re6A19 MET 1 HB3 -0.00 0.11 0.04 -0.04 2.03 2.14 1re6A19 MET 1 HG2 -0.00 0.03 0.03 -0.04 2.63 2.64 1re6A19 MET 1 HG3 -0.00 -0.07 0.04 -0.04 2.56 2.49 1re6A19 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1re6A19 SER 2 H -0.00 0.10 0.16 -0.55 8.46 8.16 1re6A19 SER 2 HA -0.00 0.04 0.45 -0.75 4.49 4.23 1re6A19 SER 2 HB2 -0.00 0.04 0.10 -0.04 3.95 4.05 1re6A19 SER 2 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 1re6A19 ASP 3 H 0.00 -0.04 0.20 -0.55 8.40 8.01 1re6A19 ASP 3 HA 0.00 0.22 0.82 -0.75 4.63 4.92 1re6A19 ASP 3 HB2 0.00 -0.03 0.04 -0.04 2.71 2.68 1re6A19 ASP 3 HB3 0.00 0.09 0.10 -0.04 2.70 2.85 1re6A19 ARG 4 H 0.01 -0.07 0.13 -0.55 8.46 7.97 1re6A19 ARG 4 HA 0.02 0.02 0.50 -0.75 4.34 4.13 1re6A19 ARG 4 HB2 0.01 0.01 0.11 -0.04 1.90 1.98 1re6A19 ARG 4 HB3 0.01 0.01 0.20 -0.04 1.80 1.98 1re6A19 ARG 4 HG2 0.02 -0.00 -0.10 -0.04 1.67 1.55 1re6A19 ARG 4 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 1re6A19 ARG 4 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1re6A19 ARG 4 HD3 0.01 -0.04 -0.24 -0.04 3.22 2.91 1re6A19 LYS 5 H 0.02 0.40 0.26 -0.55 8.42 8.55 1re6A19 LYS 5 HA 0.00 0.02 0.48 -0.75 4.32 4.07 1re6A19 LYS 5 HB2 0.00 0.02 -0.23 -0.04 1.87 1.62 1re6A19 LYS 5 HB3 -0.00 0.04 -0.10 -0.04 1.79 1.68 1re6A19 LYS 5 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1re6A19 LYS 5 HG3 -0.00 0.12 -0.39 -0.04 1.46 1.14 1re6A19 LYS 5 HD2 -0.00 -0.01 -0.17 -0.04 1.69 1.46 1re6A19 LYS 5 HD3 -0.01 -0.00 -0.07 -0.04 1.68 1.57 1re6A19 LYS 5 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1re6A19 LYS 5 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1re6A19 ALA 6 H -0.03 0.12 0.09 -0.55 8.40 8.04 1re6A19 ALA 6 HA 0.12 0.16 0.18 -0.75 4.34 4.04 1re6A19 ALA 6 HB3 -0.22 -0.01 0.00 -0.04 1.41 1.15 1re6A19 VAL 7 H 0.17 0.52 0.38 -0.55 8.24 8.75 1re6A19 VAL 7 HA 0.06 0.18 0.72 -0.75 4.13 4.34 1re6A19 VAL 7 HB 0.27 -0.23 0.35 -0.04 2.12 2.47 1re6A19 VAL 7 HG13 -0.03 0.03 -0.00 -0.04 0.97 0.93 1re6A19 VAL 7 HG23 0.03 0.12 0.16 -0.04 0.95 1.22 1re6A19 ILE 8 H 0.06 0.40 0.07 -0.55 8.25 8.22 1re6A19 ILE 8 HA 0.18 0.03 0.52 -0.75 4.18 4.15 1re6A19 ILE 8 HB 0.04 0.05 0.13 -0.04 1.89 2.07 1re6A19 ILE 8 HG12 -0.05 0.10 -0.03 -0.04 1.49 1.47 1re6A19 ILE 8 HG13 -0.06 0.03 0.01 -0.04 1.21 1.15 1re6A19 ILE 8 HG23 0.08 -0.02 -0.06 -0.04 0.93 0.88 1re6A19 ILE 8 HD13 -0.19 -0.01 -0.09 -0.04 0.88 0.55 1re6A19 LYS 9 H 0.15 0.25 0.41 -0.55 8.42 8.67 1re6A19 LYS 9 HA 0.12 0.17 0.79 -0.75 4.32 4.64 1re6A19 LYS 9 HB2 0.27 -0.02 0.06 -0.04 1.87 2.14 1re6A19 LYS 9 HB3 0.18 -0.01 0.04 -0.04 1.79 1.96 1re6A19 LYS 9 HG2 0.11 0.17 -0.19 -0.04 1.46 1.51 1re6A19 LYS 9 HG3 0.22 0.11 -0.23 -0.04 1.46 1.52 1re6A19 LYS 9 HD2 0.12 -0.02 -0.01 -0.04 1.69 1.75 1re6A19 LYS 9 HD3 0.05 -0.00 -0.04 -0.04 1.68 1.65 1re6A19 LYS 9 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.99 1re6A19 LYS 9 HE3 0.19 -0.00 -0.03 -0.04 2.99 3.10 1re6A19 ASN 10 H 0.20 0.32 0.29 -0.55 8.53 8.79 1re6A19 ASN 10 HA 0.17 0.30 0.88 -0.75 4.76 5.35 1re6A19 ASN 10 HB2 0.28 -0.03 0.19 -0.04 2.88 3.27 1re6A19 ASN 10 HB3 0.23 0.01 0.17 -0.04 2.79 3.16 1re6A19 ASN 10 HD21 0.11 0.03 -0.05 -0.04 7.03 7.08 1re6A19 ASN 10 HD22 0.07 -0.01 -0.02 -0.04 7.74 7.74 1re6A19 ALA 11 H 0.14 0.23 -0.21 -0.55 8.40 8.01 1re6A19 ALA 11 HA 0.14 -0.05 0.81 -0.75 4.34 4.49 1re6A19 ALA 11 HB3 0.11 0.02 0.06 -0.04 1.41 1.57 1re6A19 ASP 12 H 0.19 0.43 0.35 -0.55 8.40 8.82 1re6A19 ASP 12 HA 0.14 0.09 0.75 -0.75 4.63 4.85 1re6A19 ASP 12 HB2 0.38 -0.03 0.09 -0.04 2.71 3.11 1re6A19 ASP 12 HB3 0.18 0.19 0.22 -0.04 2.70 3.24 1re6A19 MET 13 H 0.14 0.04 0.12 -0.55 8.47 8.23 1re6A19 MET 13 HA 0.07 0.46 0.58 -0.75 4.52 4.89 1re6A19 MET 13 HB2 0.13 -0.09 -0.08 -0.04 2.15 2.07 1re6A19 MET 13 HB3 0.11 -0.17 0.08 -0.04 2.03 2.01 1re6A19 MET 13 HG2 0.12 0.09 0.09 -0.04 2.63 2.88 1re6A19 MET 13 HG3 0.17 0.18 -0.37 -0.04 2.56 2.50 1re6A19 MET 13 HE3 0.40 0.01 -0.35 -0.04 2.10 2.11 1re6A19 SER 14 H 0.04 0.12 0.21 -0.55 8.46 8.30 1re6A19 SER 14 HA 0.05 0.23 0.49 -0.75 4.49 4.50 1re6A19 SER 14 HB2 0.04 -0.06 0.18 -0.04 3.95 4.07 1re6A19 SER 14 HB3 0.04 0.15 0.17 -0.04 3.93 4.25 1re6A19 GLU 15 H 0.04 0.23 0.18 -0.55 8.60 8.49 1re6A19 GLU 15 HA 0.03 0.14 0.38 -0.75 4.29 4.08 1re6A19 GLU 15 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1re6A19 GLU 15 HB3 0.02 0.05 0.03 -0.04 1.99 2.06 1re6A19 GLU 15 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 1re6A19 GLU 15 HG3 0.03 0.00 0.11 -0.04 2.34 2.44 1re6A19 ASP 16 H 0.04 0.09 -0.19 -0.55 8.40 7.79 1re6A19 ASP 16 HA 0.03 0.14 0.44 -0.75 4.63 4.48 1re6A19 ASP 16 HB2 0.05 -0.03 0.04 -0.04 2.71 2.73 1re6A19 ASP 16 HB3 0.03 0.08 0.00 -0.04 2.70 2.77 1re6A19 MET 17 H 0.08 0.06 -0.34 -0.55 8.47 7.72 1re6A19 MET 17 HA 0.17 0.11 0.45 -0.75 4.52 4.50 1re6A19 MET 17 HB2 0.10 0.07 0.12 -0.04 2.15 2.39 1re6A19 MET 17 HB3 0.18 0.04 -0.02 -0.04 2.03 2.19 1re6A19 MET 17 HG2 0.18 -0.04 -0.02 -0.04 2.63 2.70 1re6A19 MET 17 HG3 0.06 -0.03 0.08 -0.04 2.56 2.63 1re6A19 MET 17 HE3 -0.11 0.02 -0.02 -0.04 2.10 1.95 1re6A19 GLN 18 H 0.07 0.73 -0.14 -0.55 8.47 8.59 1re6A19 GLN 18 HA 0.05 0.00 0.32 -0.75 4.36 3.99 1re6A19 GLN 18 HB2 0.03 0.09 0.03 -0.04 2.15 2.26 1re6A19 GLN 18 HB3 -0.00 -0.04 -0.02 -0.04 2.02 1.92 1re6A19 GLN 18 HG2 0.09 -0.14 -0.07 -0.04 2.40 2.23 1re6A19 GLN 18 HG3 0.07 0.20 -0.29 -0.04 2.39 2.33 1re6A19 GLN 18 HE21 0.06 0.20 -0.39 -0.04 6.97 6.79 1re6A19 GLN 18 HE22 0.05 -0.05 -0.11 -0.04 7.69 7.54 1re6A19 GLN 19 H 0.03 0.30 -0.48 -0.55 8.47 7.77 1re6A19 GLN 19 HA -0.04 0.07 0.47 -0.75 4.36 4.11 1re6A19 GLN 19 HB2 0.00 0.16 0.13 -0.04 2.15 2.40 1re6A19 GLN 19 HB3 0.01 0.11 0.09 -0.04 2.02 2.18 1re6A19 GLN 19 HG2 -0.00 0.01 -0.01 -0.04 2.40 2.36 1re6A19 GLN 19 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.26 1re6A19 GLN 19 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.93 1re6A19 GLN 19 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 1re6A19 ASP 20 H 0.07 0.36 -0.23 -0.55 8.40 8.05 1re6A19 ASP 20 HA 0.06 0.06 0.47 -0.75 4.63 4.47 1re6A19 ASP 20 HB2 0.07 0.17 0.16 -0.04 2.71 3.07 1re6A19 ASP 20 HB3 0.16 0.05 0.06 -0.04 2.70 2.93 1re6A19 ALA 21 H 0.11 0.48 -0.27 -0.55 8.40 8.18 1re6A19 ALA 21 HA 0.09 0.05 0.43 -0.75 4.34 4.15 1re6A19 ALA 21 HB3 0.10 0.07 0.00 -0.04 1.41 1.55 1re6A19 VAL 22 H -0.18 0.42 -0.24 -0.55 8.24 7.69 1re6A19 VAL 22 HA -0.40 0.02 0.48 -0.75 4.13 3.48 1re6A19 VAL 22 HB -0.16 0.12 0.11 -0.04 2.12 2.15 1re6A19 VAL 22 HG13 -0.15 -0.01 0.05 -0.04 0.97 0.81 1re6A19 VAL 22 HG23 -0.50 0.13 0.06 -0.04 0.95 0.60 1re6A19 ASP 23 H -0.03 0.38 -0.27 -0.55 8.40 7.93 1re6A19 ASP 23 HA -0.00 0.06 0.49 -0.75 4.63 4.42 1re6A19 ASP 23 HB2 0.03 0.09 0.23 -0.04 2.71 3.01 1re6A19 ASP 23 HB3 0.03 -0.03 -0.00 -0.04 2.70 2.66 1re6A19 CYS 24 H 0.07 0.45 -0.26 -0.55 8.50 8.22 1re6A19 CYS 24 HA 0.12 0.08 0.53 -0.75 4.58 4.56 1re6A19 CYS 24 HB2 0.30 0.16 0.14 -0.04 2.97 3.53 1re6A19 CYS 24 HB3 0.07 -0.00 0.12 -0.04 2.97 3.12 1re6A19 ALA 25 H 0.04 0.45 -0.18 -0.55 8.40 8.17 1re6A19 ALA 25 HA 0.06 0.03 0.39 -0.75 4.34 4.07 1re6A19 ALA 25 HB3 0.13 0.10 0.07 -0.04 1.41 1.66 1re6A19 THR 26 H 0.03 0.35 -0.35 -0.55 8.28 7.76 1re6A19 THR 26 HA 0.03 0.07 0.43 -0.75 4.39 4.16 1re6A19 THR 26 HB -0.00 0.03 0.12 -0.04 4.32 4.42 1re6A19 THR 26 HG23 0.01 -0.00 0.08 -0.04 1.22 1.27 1re6A19 GLN 27 H 0.06 0.32 -0.30 -0.55 8.47 8.01 1re6A19 GLN 27 HA 0.05 0.06 0.42 -0.75 4.36 4.14 1re6A19 GLN 27 HB2 0.09 0.30 0.23 -0.04 2.15 2.73 1re6A19 GLN 27 HB3 0.20 0.04 0.14 -0.04 2.02 2.36 1re6A19 GLN 27 HG2 0.17 -0.01 0.00 -0.04 2.40 2.52 1re6A19 GLN 27 HG3 0.12 -0.05 0.01 -0.04 2.39 2.42 1re6A19 GLN 27 HE21 0.07 -0.00 -0.00 -0.04 6.97 6.99 1re6A19 GLN 27 HE22 0.04 -0.01 0.00 -0.04 7.69 7.67 1re6A19 ALA 28 H 0.15 0.66 -0.13 -0.55 8.40 8.53 1re6A19 ALA 28 HA -0.02 0.01 0.44 -0.75 4.34 4.01 1re6A19 ALA 28 HB3 0.19 0.01 0.12 -0.04 1.41 1.69 1re6A19 MET 29 H 0.06 0.25 -0.53 -0.55 8.47 7.70 1re6A19 MET 29 HA 0.04 0.11 0.51 -0.75 4.52 4.43 1re6A19 MET 29 HB2 0.04 0.16 0.17 -0.04 2.15 2.47 1re6A19 MET 29 HB3 0.02 0.13 0.11 -0.04 2.03 2.25 1re6A19 MET 29 HG2 0.02 -0.08 -0.02 -0.04 2.63 2.50 1re6A19 MET 29 HG3 0.01 0.02 0.02 -0.04 2.56 2.58 1re6A19 MET 29 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1re6A19 GLU 30 H 0.02 0.16 -0.44 -0.55 8.60 7.79 1re6A19 GLU 30 HA -0.02 0.03 0.50 -0.75 4.29 4.05 1re6A19 GLU 30 HB2 -0.01 0.12 0.20 -0.04 2.09 2.36 1re6A19 GLU 30 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.88 1re6A19 GLU 30 HG2 -0.00 -0.06 0.00 -0.04 2.34 2.24 1re6A19 GLU 30 HG3 0.01 0.52 0.11 -0.04 2.34 2.94 1re6A19 LYS 31 H -0.05 0.49 0.02 -0.55 8.42 8.32 1re6A19 LYS 31 HA -0.22 0.05 0.54 -0.75 4.32 3.94 1re6A19 LYS 31 HB2 -0.18 0.08 0.11 -0.04 1.87 1.84 1re6A19 LYS 31 HB3 -0.20 -0.03 0.01 -0.04 1.79 1.53 1re6A19 LYS 31 HG2 -0.26 -0.05 -0.01 -0.04 1.46 1.10 1re6A19 LYS 31 HG3 -0.48 -0.02 0.05 -0.04 1.46 0.97 1re6A19 LYS 31 HD2 -0.14 0.04 0.01 -0.04 1.69 1.56 1re6A19 LYS 31 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.54 1re6A19 LYS 31 HE2 -0.14 -0.01 0.01 -0.04 2.99 2.82 1re6A19 LYS 31 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1re6A19 TYR 32 H 0.03 0.65 -0.04 -0.55 8.29 8.38 1re6A19 TYR 32 HA -0.07 0.12 0.79 -0.75 4.56 4.64 1re6A19 TYR 32 HB2 -0.09 0.12 -0.07 -0.04 3.06 2.98 1re6A19 TYR 32 HB3 -0.06 -0.29 -0.01 -0.04 2.98 2.59 1re6A19 TYR 32 HD2 -0.24 -0.05 -0.04 -0.04 7.15 6.78 1re6A19 TYR 32 HE2 -0.34 -0.02 -0.03 -0.04 6.85 6.42 1re6A19 ASN 33 H 0.09 0.06 0.08 -0.55 8.53 8.21 1re6A19 ASN 33 HA 0.03 0.22 0.69 -0.75 4.76 4.95 1re6A19 ASN 33 HB2 0.01 -0.04 0.18 -0.04 2.88 2.99 1re6A19 ASN 33 HB3 0.00 0.23 -0.11 -0.04 2.79 2.87 1re6A19 ASN 33 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1re6A19 ASN 33 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.72 1re6A19 ILE 34 H 0.07 0.16 0.02 -0.55 8.25 7.95 1re6A19 ILE 34 HA 0.02 0.27 0.92 -0.75 4.18 4.64 1re6A19 ILE 34 HB 0.04 -0.14 0.13 -0.04 1.89 1.87 1re6A19 ILE 34 HG12 0.02 0.13 -0.04 -0.04 1.49 1.56 1re6A19 ILE 34 HG13 0.04 -0.11 -0.42 -0.04 1.21 0.68 1re6A19 ILE 34 HG23 0.01 -0.01 0.06 -0.04 0.93 0.95 1re6A19 ILE 34 HD13 0.04 0.02 -0.00 -0.04 0.88 0.90 1re6A19 GLU 35 H 0.00 0.29 0.13 -0.55 8.60 8.48 1re6A19 GLU 35 HA -0.02 0.07 0.32 -0.75 4.29 3.90 1re6A19 GLU 35 HB2 -0.04 0.21 0.08 -0.04 2.09 2.30 1re6A19 GLU 35 HB3 -0.01 0.05 0.10 -0.04 1.99 2.08 1re6A19 GLU 35 HG2 -0.00 -0.09 0.16 -0.04 2.34 2.36 1re6A19 GLU 35 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 1re6A19 LYS 36 H -0.02 0.07 -0.27 -0.55 8.42 7.66 1re6A19 LYS 36 HA -0.05 0.16 0.54 -0.75 4.32 4.22 1re6A19 LYS 36 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.85 1re6A19 LYS 36 HB3 -0.03 0.07 0.00 -0.04 1.79 1.80 1re6A19 LYS 36 HG2 -0.03 0.06 0.02 -0.04 1.46 1.47 1re6A19 LYS 36 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.36 1re6A19 LYS 36 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1re6A19 LYS 36 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 1re6A19 LYS 36 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1re6A19 LYS 36 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1re6A19 ASP 37 H -0.02 0.09 -0.12 -0.55 8.40 7.80 1re6A19 ASP 37 HA -0.16 0.16 0.66 -0.75 4.63 4.54 1re6A19 ASP 37 HB2 -0.33 0.08 0.08 -0.04 2.71 2.50 1re6A19 ASP 37 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 1re6A19 ILE 38 H -0.04 0.63 -0.05 -0.55 8.25 8.24 1re6A19 ILE 38 HA -0.03 0.16 0.46 -0.75 4.18 4.01 1re6A19 ILE 38 HB -0.02 -0.03 -0.08 -0.04 1.89 1.72 1re6A19 ILE 38 HG12 0.07 0.32 -0.46 -0.04 1.49 1.38 1re6A19 ILE 38 HG13 0.04 -0.10 -0.11 -0.04 1.21 0.99 1re6A19 ILE 38 HG23 0.03 -0.00 -0.23 -0.04 0.93 0.68 1re6A19 ILE 38 HD13 0.02 -0.05 -0.38 -0.04 0.88 0.43 1re6A19 ALA 39 H -0.06 0.34 -0.18 -0.55 8.40 7.95 1re6A19 ALA 39 HA -0.10 0.03 0.37 -0.75 4.34 3.89 1re6A19 ALA 39 HB3 -0.09 0.03 0.06 -0.04 1.41 1.36 1re6A19 ALA 40 H -0.08 0.22 -0.45 -0.55 8.40 7.54 1re6A19 ALA 40 HA -0.06 0.05 0.43 -0.75 4.34 4.00 1re6A19 ALA 40 HB3 -0.09 0.11 0.15 -0.04 1.41 1.54 1re6A19 TYR 41 H -0.06 0.38 -0.33 -0.55 8.29 7.74 1re6A19 TYR 41 HA -0.13 0.05 0.41 -0.75 4.56 4.14 1re6A19 TYR 41 HB2 -0.40 0.17 0.17 -0.04 3.06 2.96 1re6A19 TYR 41 HB3 -0.12 0.06 0.12 -0.04 2.98 3.00 1re6A19 TYR 41 HD2 0.01 0.00 -0.00 -0.04 7.15 7.12 1re6A19 TYR 41 HE2 0.09 0.00 -0.04 -0.04 6.85 6.86 1re6A19 ILE 42 H -0.03 0.38 -0.28 -0.55 8.25 7.77 1re6A19 ILE 42 HA -0.13 0.08 0.44 -0.75 4.18 3.81 1re6A19 ILE 42 HB -0.22 0.04 0.03 -0.04 1.89 1.69 1re6A19 ILE 42 HG12 -0.01 -0.07 -0.34 -0.04 1.49 1.03 1re6A19 ILE 42 HG13 0.02 0.17 0.03 -0.04 1.21 1.40 1re6A19 ILE 42 HG23 -0.63 -0.03 -0.05 -0.04 0.93 0.18 1re6A19 ILE 42 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 1re6A19 LYS 43 H -0.13 0.46 -0.22 -0.55 8.42 7.98 1re6A19 LYS 43 HA -0.14 0.01 0.43 -0.75 4.32 3.87 1re6A19 LYS 43 HB2 -0.06 0.01 0.10 -0.04 1.87 1.87 1re6A19 LYS 43 HB3 -0.05 0.08 0.14 -0.04 1.79 1.92 1re6A19 LYS 43 HG2 0.14 -0.10 -0.08 -0.04 1.46 1.38 1re6A19 LYS 43 HG3 0.03 -0.08 -0.01 -0.04 1.46 1.37 1re6A19 LYS 43 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 1re6A19 LYS 43 HD3 0.03 -0.03 -0.45 -0.04 1.68 1.19 1re6A19 LYS 43 HE2 0.01 0.15 0.09 -0.04 2.99 3.20 1re6A19 LYS 43 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 1re6A19 LYS 44 H -0.08 0.64 -0.09 -0.55 8.42 8.34 1re6A19 LYS 44 HA -0.02 0.04 0.43 -0.75 4.32 4.02 1re6A19 LYS 44 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.81 1re6A19 LYS 44 HB3 -0.04 0.04 0.13 -0.04 1.79 1.88 1re6A19 LYS 44 HG2 -0.12 0.06 0.33 -0.04 1.46 1.68 1re6A19 LYS 44 HG3 -0.17 0.01 -0.05 -0.04 1.46 1.20 1re6A19 LYS 44 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.54 1re6A19 LYS 44 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.65 1re6A19 LYS 44 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1re6A19 LYS 44 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 1re6A19 GLU 45 H -0.14 0.36 -0.33 -0.55 8.60 7.95 1re6A19 GLU 45 HA -0.10 0.09 0.51 -0.75 4.29 4.03 1re6A19 GLU 45 HB2 -0.33 0.16 0.14 -0.04 2.09 2.03 1re6A19 GLU 45 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 1re6A19 GLU 45 HG2 -0.11 -0.04 -0.06 -0.04 2.34 2.09 1re6A19 GLU 45 HG3 -0.15 0.00 0.04 -0.04 2.34 2.19 1re6A19 PHE 46 H 0.02 0.43 -0.20 -0.55 8.34 8.03 1re6A19 PHE 46 HA -0.30 0.02 0.49 -0.75 4.62 4.07 1re6A19 PHE 46 HB2 -1.00 0.13 0.17 -0.04 3.15 2.40 1re6A19 PHE 46 HB3 -3.44 -0.04 0.01 -0.04 3.06 -0.46 1re6A19 PHE 46 HD2 -1.83 -0.01 0.00 -0.04 7.28 5.40 1re6A19 PHE 46 HE2 -0.30 -0.01 -0.06 -0.04 7.38 6.97 1re6A19 PHE 46 HZ -0.14 -0.07 -0.54 -0.04 7.32 6.53 1re6A19 ASP 47 H -0.06 0.41 -0.34 -0.55 8.40 7.86 1re6A19 ASP 47 HA 0.46 0.07 0.31 -0.75 4.63 4.72 1re6A19 ASP 47 HB2 0.15 0.18 0.16 -0.04 2.71 3.15 1re6A19 ASP 47 HB3 0.08 0.08 0.04 -0.04 2.70 2.86 1re6A19 LYS 48 H 0.02 0.25 -0.34 -0.55 8.42 7.80 1re6A19 LYS 48 HA 0.05 0.09 0.53 -0.75 4.32 4.23 1re6A19 LYS 48 HB2 0.00 0.10 0.12 -0.04 1.87 2.05 1re6A19 LYS 48 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.81 1re6A19 LYS 48 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 1re6A19 LYS 48 HG3 0.00 0.02 -0.04 -0.04 1.46 1.39 1re6A19 LYS 48 HD2 0.02 0.03 0.02 -0.04 1.69 1.73 1re6A19 LYS 48 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1re6A19 LYS 48 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1re6A19 LYS 48 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1re6A19 LYS 49 H -0.00 0.54 -0.04 -0.55 8.42 8.36 1re6A19 LYS 49 HA -0.06 0.08 0.56 -0.75 4.32 4.15 1re6A19 LYS 49 HB2 -0.10 0.04 0.12 -0.04 1.87 1.89 1re6A19 LYS 49 HB3 -0.25 -0.06 -0.02 -0.04 1.79 1.42 1re6A19 LYS 49 HG2 -0.08 -0.00 0.06 -0.04 1.46 1.39 1re6A19 LYS 49 HG3 -0.13 -0.08 0.00 -0.04 1.46 1.21 1re6A19 LYS 49 HD2 -0.08 0.06 0.00 -0.04 1.69 1.62 1re6A19 LYS 49 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.51 1re6A19 LYS 49 HE2 -0.11 -0.03 -0.02 -0.04 2.99 2.79 1re6A19 LYS 49 HE3 -0.17 0.00 -0.01 -0.04 2.99 2.78 1re6A19 TYR 50 H 0.25 0.18 -0.10 -0.55 8.29 8.06 1re6A19 TYR 50 HA 0.09 0.05 0.61 -0.75 4.56 4.55 1re6A19 TYR 50 HB2 0.58 0.32 0.26 -0.04 3.06 4.18 1re6A19 TYR 50 HB3 0.57 -0.05 0.02 -0.04 2.98 3.48 1re6A19 TYR 50 HD2 -0.10 0.00 0.00 -0.04 7.15 7.01 1re6A19 TYR 50 HE2 -0.45 0.00 -0.05 -0.04 6.85 6.31 1re6A19 ASN 51 H 0.63 0.31 0.06 -0.55 8.53 8.99 1re6A19 ASN 51 HA 0.17 0.12 0.30 -0.75 4.76 4.60 1re6A19 ASN 51 HB2 0.17 0.25 0.01 -0.04 2.88 3.26 1re6A19 ASN 51 HB3 0.15 -0.12 -0.16 -0.04 2.79 2.62 1re6A19 ASN 51 HD21 0.07 0.06 0.08 -0.04 7.03 7.20 1re6A19 ASN 51 HD22 0.04 -0.07 0.04 -0.04 7.74 7.70 1re6A19 PRO 52 HA 0.20 -0.10 0.55 -0.51 4.44 4.58 1re6A19 PRO 52 HB2 0.06 0.01 0.02 -0.04 2.28 2.33 1re6A19 PRO 52 HB3 0.09 0.00 0.14 -0.04 2.02 2.21 1re6A19 PRO 52 HG2 0.05 0.00 0.11 -0.04 2.03 2.15 1re6A19 PRO 52 HG3 0.06 0.02 0.09 -0.04 2.03 2.16 1re6A19 PRO 52 HD2 0.09 0.07 0.22 -0.04 3.68 4.01 1re6A19 PRO 52 HD3 0.11 0.26 0.19 -0.04 3.65 4.16 1re6A19 THR 53 H -0.03 0.19 0.13 -0.55 8.28 8.02 1re6A19 THR 53 HA 0.18 -0.03 0.52 -0.75 4.39 4.31 1re6A19 THR 53 HB 0.11 0.08 0.10 -0.04 4.32 4.57 1re6A19 THR 53 HG23 0.04 0.04 0.00 -0.04 1.22 1.26 1re6A19 TRP 54 H 0.44 0.11 0.15 -0.55 7.97 8.12 1re6A19 TRP 54 HA 0.17 0.09 0.68 -0.75 4.62 4.81 1re6A19 TRP 54 HB2 0.07 0.04 0.06 -0.04 3.23 3.36 1re6A19 TRP 54 HB3 0.05 -0.04 -0.10 -0.04 3.23 3.10 1re6A19 TRP 54 HD1 0.11 -0.01 -0.19 -0.04 7.22 7.09 1re6A19 TRP 54 HE1 0.20 -0.03 0.04 -0.04 10.20 10.37 1re6A19 TRP 54 HE3 0.01 -0.03 -0.15 -0.04 7.59 7.38 1re6A19 TRP 54 HZ2 -0.21 0.01 -0.02 -0.04 7.44 7.17 1re6A19 TRP 54 HZ3 0.09 -0.01 -0.13 -0.04 7.13 7.03 1re6A19 TRP 54 HH2 -0.10 -0.05 -0.05 -0.04 7.19 6.95 1re6A19 HIS 55 H 0.45 0.27 0.12 -0.55 8.41 8.71 1re6A19 HIS 55 HA 0.17 0.13 0.96 -0.75 4.63 5.14 1re6A19 HIS 55 HB2 0.71 0.47 0.35 -0.04 3.26 4.76 1re6A19 HIS 55 HB3 0.48 -0.05 0.04 -0.04 3.20 3.62 1re6A19 HIS 55 HD2 0.25 -0.05 -0.08 -0.04 6.97 7.05 1re6A19 HIS 55 HE1 -0.05 0.15 -0.04 -0.04 7.75 7.78 1re6A19 CYS 56 H 0.06 0.23 0.07 -0.55 8.50 8.30 1re6A19 CYS 56 HA -0.15 0.09 0.81 -0.75 4.58 4.57 1re6A19 CYS 56 HB2 -0.09 -0.02 -0.05 -0.04 2.97 2.77 1re6A19 CYS 56 HB3 -0.07 0.05 0.08 -0.04 2.97 2.98 1re6A19 ILE 57 H -0.28 0.15 -0.08 -0.55 8.25 7.49 1re6A19 ILE 57 HA -0.15 0.16 0.76 -0.75 4.18 4.19 1re6A19 ILE 57 HB -0.22 -0.01 0.15 -0.04 1.89 1.76 1re6A19 ILE 57 HG12 -0.45 0.07 -0.30 -0.04 1.49 0.78 1re6A19 ILE 57 HG13 0.04 0.01 -0.09 -0.04 1.21 1.13 1re6A19 ILE 57 HG23 -0.17 0.00 -0.07 -0.04 0.93 0.65 1re6A19 ILE 57 HD13 0.13 0.01 -0.36 -0.04 0.88 0.62 1re6A19 VAL 58 H -0.14 0.18 0.05 -0.55 8.24 7.79 1re6A19 VAL 58 HA -0.17 0.23 0.83 -0.75 4.13 4.27 1re6A19 VAL 58 HB -0.09 0.04 -0.07 -0.04 2.12 1.96 1re6A19 VAL 58 HG13 -0.13 -0.02 -0.11 -0.04 0.97 0.67 1re6A19 VAL 58 HG23 -0.07 -0.02 0.11 -0.04 0.95 0.93 1re6A19 GLY 59 H -0.09 0.74 0.24 -0.55 8.43 8.77 1re6A19 GLY 59 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1re6A19 GLY 59 HA3 -0.01 0.02 0.43 -0.51 4.01 3.94 1re6A19 ARG 60 H 0.11 0.10 0.12 -0.55 8.46 8.24 1re6A19 ARG 60 HA 0.10 0.13 0.56 -0.75 4.34 4.38 1re6A19 ARG 60 HB2 0.13 -0.04 0.21 -0.04 1.90 2.15 1re6A19 ARG 60 HB3 0.10 0.07 0.14 -0.04 1.80 2.07 1re6A19 ARG 60 HG2 0.07 0.05 0.06 -0.04 1.67 1.80 1re6A19 ARG 60 HG3 0.07 0.10 0.04 -0.04 1.67 1.84 1re6A19 ARG 60 HD2 0.07 -0.17 0.06 -0.04 3.22 3.14 1re6A19 ARG 60 HD3 0.09 0.00 0.08 -0.04 3.22 3.35 1re6A19 ASN 61 H 0.13 0.11 0.03 -0.55 8.53 8.25 1re6A19 ASN 61 HA 0.14 0.26 0.79 -0.75 4.76 5.20 1re6A19 ASN 61 HB2 0.07 -0.04 0.11 -0.04 2.88 2.98 1re6A19 ASN 61 HB3 0.08 0.05 0.11 -0.04 2.79 2.99 1re6A19 ASN 61 HD21 0.15 0.02 -0.07 -0.04 7.03 7.10 1re6A19 ASN 61 HD22 0.09 -0.01 -0.03 -0.04 7.74 7.76 1re6A19 PHE 62 H 0.29 0.12 -0.14 -0.55 8.34 8.05 1re6A19 PHE 62 HA 0.02 0.05 0.43 -0.75 4.62 4.37 1re6A19 PHE 62 HB2 0.02 0.02 0.03 -0.04 3.15 3.18 1re6A19 PHE 62 HB3 0.03 -0.02 -0.09 -0.04 3.06 2.94 1re6A19 PHE 62 HD2 0.02 -0.06 -0.06 -0.04 7.28 7.14 1re6A19 PHE 62 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 1re6A19 PHE 62 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1re6A19 GLY 63 H -0.02 0.11 0.08 -0.55 8.43 8.05 1re6A19 GLY 63 HA2 0.05 0.24 0.70 -0.51 4.01 4.49 1re6A19 GLY 63 HA3 0.02 0.02 0.36 -0.51 4.01 3.90 1re6A19 SER 64 H 0.16 0.20 -0.35 -0.55 8.46 7.92 1re6A19 SER 64 HA 0.13 0.03 0.42 -0.75 4.49 4.32 1re6A19 SER 64 HB2 0.05 -0.04 -0.03 -0.04 3.95 3.89 1re6A19 SER 64 HB3 0.17 -0.01 -0.01 -0.04 3.93 4.04 1re6A19 TYR 65 H 0.11 0.12 0.06 -0.55 8.29 8.03 1re6A19 TYR 65 HA -0.06 0.25 0.77 -0.75 4.56 4.77 1re6A19 TYR 65 HB2 -0.02 0.08 -0.02 -0.04 3.06 3.05 1re6A19 TYR 65 HB3 -0.03 -0.03 0.14 -0.04 2.98 3.03 1re6A19 TYR 65 HD2 -0.04 0.02 0.03 -0.04 7.15 7.12 1re6A19 TYR 65 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.76 1re6A19 VAL 66 H -0.21 0.18 -0.32 -0.55 8.24 7.33 1re6A19 VAL 66 HA -0.30 0.12 0.73 -0.75 4.13 3.93 1re6A19 VAL 66 HB -0.68 0.03 -0.12 -0.04 2.12 1.31 1re6A19 VAL 66 HG13 -0.15 -0.01 -0.09 -0.04 0.97 0.68 1re6A19 VAL 66 HG23 -1.14 0.01 -0.08 -0.04 0.95 -0.30 1re6A19 THR 67 H -0.28 0.15 0.11 -0.55 8.28 7.71 1re6A19 THR 67 HA -0.30 0.14 0.63 -0.75 4.39 4.11 1re6A19 THR 67 HB -0.29 0.05 0.03 -0.04 4.32 4.07 1re6A19 THR 67 HG23 -0.13 -0.01 0.12 -0.04 1.22 1.16 1re6A19 HIS 68 H -0.20 0.30 0.15 -0.55 8.41 8.11 1re6A19 HIS 68 HA -0.20 0.07 0.77 -0.75 4.63 4.52 1re6A19 HIS 68 HB2 -0.14 0.08 -0.15 -0.04 3.26 3.01 1re6A19 HIS 68 HB3 -0.07 0.04 -0.21 -0.04 3.20 2.93 1re6A19 HIS 68 HD2 0.13 -0.07 -0.57 -0.04 6.97 6.41 1re6A19 HIS 68 HE1 -0.38 -0.01 -0.20 -0.04 7.75 7.11 1re6A19 GLU 69 H -0.10 0.22 0.12 -0.55 8.60 8.30 1re6A19 GLU 69 HA -0.05 0.08 0.45 -0.75 4.29 4.01 1re6A19 GLU 69 HB2 -0.11 0.09 0.20 -0.04 2.09 2.24 1re6A19 GLU 69 HB3 -0.03 -0.01 0.16 -0.04 1.99 2.06 1re6A19 GLU 69 HG2 0.00 0.09 0.06 -0.04 2.34 2.45 1re6A19 GLU 69 HG3 0.03 -0.24 0.08 -0.04 2.34 2.17 1re6A19 THR 70 H -0.02 0.17 0.18 -0.55 8.28 8.06 1re6A19 THR 70 HA 0.03 0.15 0.46 -0.75 4.39 4.27 1re6A19 THR 70 HB 0.01 0.01 0.05 -0.04 4.32 4.35 1re6A19 THR 70 HG23 0.02 0.02 0.10 -0.04 1.22 1.32 1re6A19 LYS 71 H 0.10 -0.04 -0.45 -0.55 8.42 7.48 1re6A19 LYS 71 HA 0.07 0.27 0.64 -0.75 4.32 4.55 1re6A19 LYS 71 HB2 0.09 -0.01 0.05 -0.04 1.87 1.96 1re6A19 LYS 71 HB3 0.31 0.01 0.03 -0.04 1.79 2.09 1re6A19 LYS 71 HG2 0.10 0.03 -0.01 -0.04 1.46 1.54 1re6A19 LYS 71 HG3 -0.07 -0.05 -0.02 -0.04 1.46 1.27 1re6A19 LYS 71 HD2 0.03 -0.06 0.05 -0.04 1.69 1.67 1re6A19 LYS 71 HD3 0.04 0.10 0.07 -0.04 1.68 1.84 1re6A19 LYS 71 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.98 1re6A19 LYS 71 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1re6A19 HIS 72 H 0.25 0.10 -0.16 -0.55 8.41 8.06 1re6A19 HIS 72 HA 0.09 0.16 0.73 -0.75 4.63 4.86 1re6A19 HIS 72 HB2 -0.24 0.08 0.22 -0.04 3.26 3.28 1re6A19 HIS 72 HB3 -0.53 -0.03 0.16 -0.04 3.20 2.77 1re6A19 HIS 72 HD2 -0.08 -0.18 -0.10 -0.04 6.97 6.57 1re6A19 HIS 72 HE1 0.07 0.06 -0.07 -0.04 7.75 7.76 1re6A19 PHE 73 H 0.26 0.21 -0.68 -0.55 8.34 7.57 1re6A19 PHE 73 HA 0.17 0.38 1.06 -0.75 4.62 5.48 1re6A19 PHE 73 HB2 0.11 0.18 -0.03 -0.04 3.15 3.38 1re6A19 PHE 73 HB3 0.09 -0.04 0.02 -0.04 3.06 3.10 1re6A19 PHE 73 HD2 0.19 -0.04 -0.08 -0.04 7.28 7.31 1re6A19 PHE 73 HE2 0.21 -0.01 -0.07 -0.04 7.38 7.47 1re6A19 PHE 73 HZ 0.06 -0.00 -0.05 -0.04 7.32 7.28 1re6A19 ILE 74 H -0.47 0.68 0.25 -0.55 8.25 8.16 1re6A19 ILE 74 HA 0.01 0.15 0.75 -0.75 4.18 4.34 1re6A19 ILE 74 HB 0.14 0.03 -0.20 -0.04 1.89 1.82 1re6A19 ILE 74 HG12 0.58 -0.00 -0.27 -0.04 1.49 1.76 1re6A19 ILE 74 HG13 0.21 -0.09 0.06 -0.04 1.21 1.35 1re6A19 ILE 74 HG23 0.15 -0.02 -0.13 -0.04 0.93 0.89 1re6A19 ILE 74 HD13 0.17 0.01 -0.07 -0.04 0.88 0.95 1re6A19 TYR 75 H 0.07 0.15 -0.18 -0.55 8.29 7.78 1re6A19 TYR 75 HA -0.48 0.60 1.18 -0.75 4.56 5.11 1re6A19 TYR 75 HB2 -0.28 0.06 -0.03 -0.04 3.06 2.77 1re6A19 TYR 75 HB3 -0.08 -0.17 0.18 -0.04 2.98 2.87 1re6A19 TYR 75 HD2 -0.19 0.00 -0.13 -0.04 7.15 6.80 1re6A19 TYR 75 HE2 -0.09 0.02 -0.16 -0.04 6.85 6.58 1re6A19 PHE 76 H -0.94 0.68 0.32 -0.55 8.34 7.86 1re6A19 PHE 76 HA -0.23 0.38 0.52 -0.75 4.62 4.54 1re6A19 PHE 76 HB2 -0.07 -0.09 -0.39 -0.04 3.15 2.56 1re6A19 PHE 76 HB3 -0.07 0.01 -0.26 -0.04 3.06 2.70 1re6A19 PHE 76 HD2 -0.09 -0.03 -0.36 -0.04 7.28 6.76 1re6A19 PHE 76 HE2 -0.08 0.01 -0.14 -0.04 7.38 7.12 1re6A19 PHE 76 HZ -0.13 0.03 -0.14 -0.04 7.32 7.04 1re6A19 TYR 77 H 0.23 0.40 0.19 -0.55 8.29 8.57 1re6A19 TYR 77 HA -0.14 0.20 0.81 -0.75 4.56 4.68 1re6A19 TYR 77 HB2 -0.04 0.03 0.22 -0.04 3.06 3.22 1re6A19 TYR 77 HB3 -0.05 0.02 -0.14 -0.04 2.98 2.77 1re6A19 TYR 77 HD2 -0.10 0.10 0.01 -0.04 7.15 7.13 1re6A19 TYR 77 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 1re6A19 LEU 78 H 0.02 1.03 0.37 -0.55 8.37 9.25 1re6A19 LEU 78 HA 0.09 0.11 0.51 -0.75 4.35 4.31 1re6A19 LEU 78 HB2 0.11 0.00 0.04 -0.04 1.64 1.75 1re6A19 LEU 78 HB3 0.04 -0.02 0.22 -0.04 1.64 1.83 1re6A19 LEU 78 HG 0.06 0.04 -0.13 -0.04 1.64 1.58 1re6A19 LEU 78 HD13 0.03 0.01 -0.14 -0.04 0.93 0.80 1re6A19 LEU 78 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.72 1re6A19 GLY 79 H 0.07 0.54 -0.07 -0.55 8.43 8.41 1re6A19 GLY 79 HA2 0.03 0.54 0.32 -0.51 4.01 4.39 1re6A19 GLY 79 HA3 0.03 0.04 0.44 -0.51 4.01 4.01 1re6A19 GLN 80 H 0.04 0.50 -0.15 -0.55 8.47 8.31 1re6A19 GLN 80 HA 0.06 0.14 0.44 -0.75 4.36 4.25 1re6A19 GLN 80 HB2 0.03 -0.00 -0.04 -0.04 2.15 2.10 1re6A19 GLN 80 HB3 0.03 -0.03 0.16 -0.04 2.02 2.14 1re6A19 GLN 80 HG2 0.02 0.08 -0.52 -0.04 2.40 1.95 1re6A19 GLN 80 HG3 0.02 -0.02 -0.07 -0.04 2.39 2.27 1re6A19 GLN 80 HE21 0.01 0.28 0.13 -0.04 6.97 7.35 1re6A19 GLN 80 HE22 0.00 -0.07 0.05 -0.04 7.69 7.63 1re6A19 VAL 81 H 0.06 0.09 -0.21 -0.55 8.24 7.63 1re6A19 VAL 81 HA 0.02 0.18 0.67 -0.75 4.13 4.25 1re6A19 VAL 81 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 1re6A19 VAL 81 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1re6A19 VAL 81 HG23 0.01 0.01 -0.37 -0.04 0.95 0.56 1re6A19 ALA 82 H -0.04 1.06 0.43 -0.55 8.40 9.30 1re6A19 ALA 82 HA -0.57 -0.01 0.79 -0.75 4.34 3.79 1re6A19 ALA 82 HB3 -0.37 0.07 0.13 -0.04 1.41 1.20 1re6A19 ILE 83 H -0.61 0.78 0.43 -0.55 8.25 8.29 1re6A19 ILE 83 HA -0.34 0.13 0.88 -0.75 4.18 4.10 1re6A19 ILE 83 HB -1.16 0.13 0.25 -0.04 1.89 1.06 1re6A19 ILE 83 HG12 -0.22 -0.06 -0.07 -0.04 1.49 1.10 1re6A19 ILE 83 HG13 -0.20 0.01 -0.12 -0.04 1.21 0.86 1re6A19 ILE 83 HG23 -0.79 -0.02 -0.11 -0.04 0.93 -0.03 1re6A19 ILE 83 HD13 0.08 0.00 -0.04 -0.04 0.88 0.88 1re6A19 LEU 84 H -0.33 0.46 0.18 -0.55 8.37 8.13 1re6A19 LEU 84 HA -0.28 0.30 1.06 -0.75 4.35 4.67 1re6A19 LEU 84 HB2 -0.03 -0.01 -0.08 -0.04 1.64 1.48 1re6A19 LEU 84 HB3 -0.27 0.00 0.20 -0.04 1.64 1.53 1re6A19 LEU 84 HG -0.33 0.01 -0.01 -0.04 1.64 1.28 1re6A19 LEU 84 HD13 -0.40 -0.00 -0.04 -0.04 0.93 0.45 1re6A19 LEU 84 HD23 0.15 -0.01 -0.01 -0.04 0.89 0.98 1re6A19 LEU 85 H -0.47 0.22 -0.01 -0.55 8.37 7.55 1re6A19 LEU 85 HA -0.40 0.11 0.65 -0.75 4.35 3.96 1re6A19 LEU 85 HB2 -0.25 -0.06 0.06 -0.04 1.64 1.34 1re6A19 LEU 85 HB3 -0.02 0.00 -0.06 -0.04 1.64 1.52 1re6A19 LEU 85 HG -0.18 -0.10 -0.05 -0.04 1.64 1.27 1re6A19 LEU 85 HD13 -0.37 -0.01 -0.12 -0.04 0.93 0.39 1re6A19 LEU 85 HD23 0.40 0.08 -0.17 -0.04 0.89 1.15 1re6A19 PHE 86 H -0.07 0.57 0.37 -0.55 8.34 8.66 1re6A19 PHE 86 HA 0.18 0.58 0.83 -0.75 4.62 5.46 1re6A19 PHE 86 HB2 0.49 -0.09 -0.11 -0.04 3.15 3.40 1re6A19 PHE 86 HB3 0.50 0.03 0.01 -0.04 3.06 3.56 1re6A19 PHE 86 HD2 0.30 -0.04 0.02 -0.04 7.28 7.52 1re6A19 PHE 86 HE2 0.04 -0.07 -0.06 -0.04 7.38 7.25 1re6A19 PHE 86 HZ -0.05 -0.10 -0.05 -0.04 7.32 7.08 1re6A19 LYS 87 H 0.07 0.33 0.17 -0.55 8.42 8.44 1re6A19 LYS 87 HA -0.23 0.13 1.10 -0.75 4.32 4.56 1re6A19 LYS 87 HB2 -1.02 -0.08 0.00 -0.04 1.87 0.74 1re6A19 LYS 87 HB3 -0.88 -0.07 0.16 -0.04 1.79 0.95 1re6A19 LYS 87 HG2 -0.66 0.03 -0.21 -0.04 1.46 0.57 1re6A19 LYS 87 HG3 -0.60 0.19 -0.19 -0.04 1.46 0.81 1re6A19 LYS 87 HD2 -3.20 -0.05 -0.15 -0.04 1.69 -1.75 1re6A19 LYS 87 HD3 -1.55 -0.10 -0.09 -0.04 1.68 -0.10 1re6A19 LYS 87 HE2 -0.48 -0.05 -0.25 -0.04 2.99 2.17 1re6A19 LYS 87 HE3 -0.33 0.05 -0.45 -0.04 2.99 2.22 1re6A19 SER 88 H -0.86 0.33 0.11 -0.55 8.46 7.49 1re6A19 SER 88 HA -0.43 0.09 0.38 -0.75 4.49 3.79 1re6A19 SER 88 HB2 -0.39 -0.06 0.24 -0.04 3.95 3.69 1re6A19 SER 88 HB3 -0.98 0.05 0.09 -0.04 3.93 3.06 1re6A19 GLY 89 H -0.41 0.15 0.08 -0.55 8.43 7.71 1re6A19 GLY 89 HA2 -0.08 0.06 0.21 -0.51 4.01 3.69 1re6A19 GLY 89 HA3 -0.11 0.16 0.41 -0.51 4.01 3.97