============================================================================= 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. PHE 13 1.000 5.874 -4.780 -6.406 -99.200 -91.000 TYR 14 0.840 11.490 -3.142 0.442 -99.200 -91.000 TYR 28 0.840 0.820 -6.054 -4.805 -99.200 -91.000 PHE 30 1.000 -3.945 -10.373 -4.530 -99.200 -91.000 HIS 40 0.900 0.810 1.139 4.010 -99.200 -91.000 HIS 63 0.900 2.316 -9.122 -11.693 -99.200 -91.000 PHE 77 1.000 1.571 11.411 -3.063 -99.200 -91.000 HIS 80 0.900 -5.447 14.801 -6.680 -99.200 -91.000 TYR 88 0.840 -0.353 6.095 -13.575 -99.200 -91.000 TYR 92 0.840 -8.115 5.453 -10.614 -99.200 -91.000 HIS 97 0.900 -16.017 10.654 -13.548 -99.200 -91.000 HIS 98 0.900 -22.588 9.660 -8.244 -99.200 -91.000 HIS 99 0.900 -20.297 15.445 -4.724 -99.200 -91.000 HIS 100 0.900 -12.596 14.783 -8.790 -99.200 -91.000 HIS 101 0.900 -16.495 21.665 -6.338 -99.200 -91.000 HIS 102 0.900 -9.976 18.604 -1.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r57A10 MET 1 HA -0.00 -0.07 0.18 -0.75 4.52 3.87 1r57A10 MET 1 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.15 1r57A10 MET 1 HB3 -0.00 -0.01 -0.11 -0.04 2.03 1.87 1r57A10 MET 1 HG2 0.00 0.01 0.01 -0.04 2.63 2.60 1r57A10 MET 1 HG3 -0.00 0.00 0.02 -0.04 2.56 2.54 1r57A10 MET 1 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 1r57A10 SER 2 H -0.00 0.10 0.05 -0.55 8.46 8.07 1r57A10 SER 2 HA -0.01 0.12 0.75 -0.75 4.49 4.60 1r57A10 SER 2 HB2 -0.01 -0.03 0.19 -0.04 3.95 4.07 1r57A10 SER 2 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 1r57A10 ASN 3 H -0.01 0.36 0.21 -0.55 8.53 8.55 1r57A10 ASN 3 HA -0.01 0.08 0.48 -0.75 4.76 4.56 1r57A10 ASN 3 HB2 -0.00 0.08 -0.42 -0.04 2.88 2.50 1r57A10 ASN 3 HB3 -0.00 0.05 -0.08 -0.04 2.79 2.72 1r57A10 ASN 3 HD21 -0.00 0.13 0.05 -0.04 7.03 7.16 1r57A10 ASN 3 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 1r57A10 LEU 4 H -0.01 0.16 0.12 -0.55 8.37 8.09 1r57A10 LEU 4 HA -0.01 -0.00 0.33 -0.75 4.35 3.91 1r57A10 LEU 4 HB2 -0.01 0.23 -0.05 -0.04 1.64 1.77 1r57A10 LEU 4 HB3 -0.00 -0.02 0.24 -0.04 1.64 1.82 1r57A10 LEU 4 HG 0.00 -0.04 0.03 -0.04 1.64 1.60 1r57A10 LEU 4 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.77 1r57A10 LEU 4 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1r57A10 GLU 5 H -0.03 -0.07 -0.39 -0.55 8.60 7.57 1r57A10 GLU 5 HA -0.04 0.16 0.36 -0.75 4.29 4.03 1r57A10 GLU 5 HB2 -0.04 0.01 -0.12 -0.04 2.09 1.90 1r57A10 GLU 5 HB3 -0.04 -0.08 0.06 -0.04 1.99 1.88 1r57A10 GLU 5 HG2 -0.03 0.05 -0.11 -0.04 2.34 2.21 1r57A10 GLU 5 HG3 -0.02 -0.07 -0.31 -0.04 2.34 1.90 1r57A10 ILE 6 H -0.07 0.13 0.05 -0.55 8.25 7.81 1r57A10 ILE 6 HA -0.07 0.10 0.41 -0.75 4.18 3.87 1r57A10 ILE 6 HB -0.14 -0.01 0.15 -0.04 1.89 1.85 1r57A10 ILE 6 HG12 -0.11 0.05 -0.09 -0.04 1.49 1.29 1r57A10 ILE 6 HG13 -0.09 -0.06 0.03 -0.04 1.21 1.05 1r57A10 ILE 6 HG23 -0.29 -0.01 -0.17 -0.04 0.93 0.42 1r57A10 ILE 6 HD13 -0.19 0.00 0.01 -0.04 0.88 0.66 1r57A10 LYS 7 H -0.16 0.44 0.26 -0.55 8.42 8.41 1r57A10 LYS 7 HA -0.11 0.08 0.86 -0.75 4.32 4.40 1r57A10 LYS 7 HB2 -0.96 0.21 0.28 -0.04 1.87 1.35 1r57A10 LYS 7 HB3 -0.51 0.00 0.06 -0.04 1.79 1.30 1r57A10 LYS 7 HG2 -0.14 -0.03 -0.06 -0.04 1.46 1.19 1r57A10 LYS 7 HG3 -0.18 0.13 -0.06 -0.04 1.46 1.31 1r57A10 LYS 7 HD2 -0.08 -0.08 0.03 -0.04 1.69 1.51 1r57A10 LYS 7 HD3 -0.24 -0.06 0.05 -0.04 1.68 1.39 1r57A10 LYS 7 HE2 -0.15 -0.02 -0.03 -0.04 2.99 2.74 1r57A10 LYS 7 HE3 -0.05 -0.02 0.00 -0.04 2.99 2.88 1r57A10 GLN 8 H 0.05 0.15 0.18 -0.55 8.47 8.29 1r57A10 GLN 8 HA 0.31 0.08 0.59 -0.75 4.36 4.58 1r57A10 GLN 8 HB2 0.15 0.02 0.10 -0.04 2.15 2.38 1r57A10 GLN 8 HB3 0.31 0.02 0.07 -0.04 2.02 2.38 1r57A10 GLN 8 HG2 0.08 -0.02 0.10 -0.04 2.40 2.52 1r57A10 GLN 8 HG3 0.09 0.00 -0.20 -0.04 2.39 2.24 1r57A10 GLN 8 HE21 0.05 0.01 -0.01 -0.04 6.97 6.97 1r57A10 GLN 8 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 1r57A10 GLY 9 H -0.03 0.31 0.27 -0.55 8.43 8.43 1r57A10 GLY 9 HA2 0.10 0.09 0.46 -0.51 4.01 4.15 1r57A10 GLY 9 HA3 0.17 0.02 0.36 -0.51 4.01 4.05 1r57A10 GLU 10 H -0.02 0.15 0.11 -0.55 8.60 8.29 1r57A10 GLU 10 HA -0.06 0.06 0.40 -0.75 4.29 3.93 1r57A10 GLU 10 HB2 -0.06 0.05 0.09 -0.04 2.09 2.13 1r57A10 GLU 10 HB3 -0.04 0.03 0.13 -0.04 1.99 2.07 1r57A10 GLU 10 HG2 -0.07 -0.03 0.13 -0.04 2.34 2.33 1r57A10 GLU 10 HG3 -0.07 0.00 0.11 -0.04 2.34 2.34 1r57A10 ASN 11 H -0.17 0.27 0.43 -0.55 8.53 8.52 1r57A10 ASN 11 HA -0.59 0.05 0.41 -0.75 4.76 3.88 1r57A10 ASN 11 HB2 -0.21 0.07 -0.25 -0.04 2.88 2.44 1r57A10 ASN 11 HB3 -0.44 0.09 0.32 -0.04 2.79 2.72 1r57A10 ASN 11 HD21 -0.43 0.30 0.24 -0.04 7.03 7.11 1r57A10 ASN 11 HD22 0.07 -0.05 0.09 -0.04 7.74 7.81 1r57A10 LYS 12 H -0.26 0.25 -0.65 -0.55 8.42 7.21 1r57A10 LYS 12 HA -0.14 0.27 0.83 -0.75 4.32 4.53 1r57A10 LYS 12 HB2 -0.01 -0.07 -0.38 -0.04 1.87 1.37 1r57A10 LYS 12 HB3 -0.14 0.01 -0.30 -0.04 1.79 1.32 1r57A10 LYS 12 HG2 -0.06 0.00 -0.20 -0.04 1.46 1.16 1r57A10 LYS 12 HG3 -0.07 -0.06 -0.37 -0.04 1.46 0.91 1r57A10 LYS 12 HD2 0.20 0.00 -0.65 -0.04 1.69 1.20 1r57A10 LYS 12 HD3 0.06 -0.04 -0.37 -0.04 1.68 1.30 1r57A10 LYS 12 HE2 -0.13 -0.12 -0.12 -0.04 2.99 2.58 1r57A10 LYS 12 HE3 -0.49 0.00 -0.19 -0.04 2.99 2.27 1r57A10 PHE 13 H 0.10 0.47 0.24 -0.55 8.34 8.60 1r57A10 PHE 13 HA 0.12 0.29 0.97 -0.75 4.62 5.24 1r57A10 PHE 13 HB2 0.06 -0.04 0.11 -0.04 3.15 3.23 1r57A10 PHE 13 HB3 0.01 0.01 -0.07 -0.04 3.06 2.97 1r57A10 PHE 13 HD2 0.03 0.02 -0.13 -0.04 7.28 7.15 1r57A10 PHE 13 HE2 -0.14 0.01 -0.12 -0.04 7.38 7.10 1r57A10 PHE 13 HZ -0.09 0.03 -0.08 -0.04 7.32 7.14 1r57A10 TYR 14 H 0.03 0.86 0.30 -0.55 8.29 8.93 1r57A10 TYR 14 HA 0.09 0.24 1.15 -0.75 4.56 5.28 1r57A10 TYR 14 HB2 0.05 0.00 -0.07 -0.04 3.06 3.00 1r57A10 TYR 14 HB3 0.05 -0.08 -0.24 -0.04 2.98 2.67 1r57A10 TYR 14 HD2 0.04 -0.03 -0.33 -0.04 7.15 6.79 1r57A10 TYR 14 HE2 0.02 0.07 -0.28 -0.04 6.85 6.62 1r57A10 ILE 15 H 0.15 0.81 0.33 -0.55 8.25 8.99 1r57A10 ILE 15 HA -0.04 0.19 0.93 -0.75 4.18 4.51 1r57A10 ILE 15 HB 0.04 -0.07 0.17 -0.04 1.89 1.99 1r57A10 ILE 15 HG12 -0.03 0.29 -0.16 -0.04 1.49 1.55 1r57A10 ILE 15 HG13 0.03 -0.12 -0.37 -0.04 1.21 0.70 1r57A10 ILE 15 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.83 1r57A10 ILE 15 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 1r57A10 GLY 16 H 0.04 0.34 0.11 -0.55 8.43 8.38 1r57A10 GLY 16 HA2 0.06 0.07 0.39 -0.51 4.01 4.01 1r57A10 GLY 16 HA3 0.11 0.07 0.50 -0.51 4.01 4.18 1r57A10 ASP 17 H 0.05 0.24 0.17 -0.55 8.40 8.31 1r57A10 ASP 17 HA 0.04 0.10 0.48 -0.75 4.63 4.50 1r57A10 ASP 17 HB2 0.03 0.02 0.15 -0.04 2.71 2.87 1r57A10 ASP 17 HB3 0.03 -0.03 0.11 -0.04 2.70 2.77 1r57A10 ASP 18 H 0.07 0.19 -0.18 -0.55 8.40 7.94 1r57A10 ASP 18 HA 0.09 0.24 0.44 -0.75 4.63 4.64 1r57A10 ASP 18 HB2 0.03 0.24 -0.16 -0.04 2.71 2.78 1r57A10 ASP 18 HB3 0.02 -0.09 -0.09 -0.04 2.70 2.50 1r57A10 GLU 19 H -0.04 0.24 0.08 -0.55 8.60 8.33 1r57A10 GLU 19 HA -0.10 0.14 0.44 -0.75 4.29 4.01 1r57A10 GLU 19 HB2 -0.11 0.00 0.06 -0.04 2.09 2.00 1r57A10 GLU 19 HB3 -0.14 0.06 0.01 -0.04 1.99 1.88 1r57A10 GLU 19 HG2 -0.63 0.03 -0.07 -0.04 2.34 1.62 1r57A10 GLU 19 HG3 -0.38 -0.00 -0.03 -0.04 2.34 1.89 1r57A10 ASN 20 H -0.02 0.04 -0.20 -0.55 8.53 7.81 1r57A10 ASN 20 HA -0.02 0.17 0.59 -0.75 4.76 4.75 1r57A10 ASN 20 HB2 -0.02 0.02 0.06 -0.04 2.88 2.90 1r57A10 ASN 20 HB3 -0.01 -0.05 -0.00 -0.04 2.79 2.70 1r57A10 ASN 20 HD21 -0.02 -0.00 0.03 -0.04 7.03 7.00 1r57A10 ASN 20 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 1r57A10 ASN 21 H 0.01 -0.01 -0.56 -0.55 8.53 7.42 1r57A10 ASN 21 HA 0.01 0.26 0.71 -0.75 4.76 4.99 1r57A10 ASN 21 HB2 0.03 -0.15 0.08 -0.04 2.88 2.79 1r57A10 ASN 21 HB3 0.02 0.01 0.20 -0.04 2.79 2.97 1r57A10 ASN 21 HD21 0.01 -0.10 -0.11 -0.04 7.03 6.79 1r57A10 ASN 21 HD22 0.01 0.07 -0.11 -0.04 7.74 7.67 1r57A10 ALA 22 H 0.01 0.23 -0.73 -0.55 8.40 7.35 1r57A10 ALA 22 HA 0.09 -0.03 0.40 -0.75 4.34 4.04 1r57A10 ALA 22 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 1r57A10 LEU 23 H 0.07 0.25 0.47 -0.55 8.37 8.61 1r57A10 LEU 23 HA 0.02 0.03 0.56 -0.75 4.35 4.21 1r57A10 LEU 23 HB2 0.04 0.15 0.25 -0.04 1.64 2.05 1r57A10 LEU 23 HB3 0.02 -0.05 0.12 -0.04 1.64 1.69 1r57A10 LEU 23 HG 0.03 0.06 0.25 -0.04 1.64 1.94 1r57A10 LEU 23 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 1r57A10 LEU 23 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1r57A10 ALA 24 H 0.08 0.31 0.10 -0.55 8.40 8.35 1r57A10 ALA 24 HA 0.05 0.37 0.70 -0.75 4.34 4.71 1r57A10 ALA 24 HB3 0.06 0.00 -0.10 -0.04 1.41 1.33 1r57A10 GLU 25 H 0.10 0.34 -0.06 -0.55 8.60 8.43 1r57A10 GLU 25 HA 0.18 0.34 0.82 -0.75 4.29 4.87 1r57A10 GLU 25 HB2 0.13 0.03 -0.15 -0.04 2.09 2.06 1r57A10 GLU 25 HB3 0.15 -0.00 -0.14 -0.04 1.99 1.96 1r57A10 GLU 25 HG2 0.09 0.10 -0.04 -0.04 2.34 2.44 1r57A10 GLU 25 HG3 0.16 -0.18 -0.03 -0.04 2.34 2.25 1r57A10 ILE 26 H 0.16 0.78 0.24 -0.55 8.25 8.87 1r57A10 ILE 26 HA 0.04 0.15 1.15 -0.75 4.18 4.77 1r57A10 ILE 26 HB 0.10 -0.04 -0.10 -0.04 1.89 1.81 1r57A10 ILE 26 HG12 0.11 0.06 -0.29 -0.04 1.49 1.33 1r57A10 ILE 26 HG13 0.05 -0.02 -0.00 -0.04 1.21 1.20 1r57A10 ILE 26 HG23 0.23 0.04 0.09 -0.04 0.93 1.25 1r57A10 ILE 26 HD13 0.04 0.01 -0.16 -0.04 0.88 0.74 1r57A10 THR 27 H -0.16 0.41 0.28 -0.55 8.28 8.25 1r57A10 THR 27 HA -0.14 0.29 0.91 -0.75 4.39 4.71 1r57A10 THR 27 HB -0.25 0.08 0.05 -0.04 4.32 4.15 1r57A10 THR 27 HG23 -0.33 0.02 -0.07 -0.04 1.22 0.80 1r57A10 TYR 28 H -0.34 0.89 0.44 -0.55 8.29 8.73 1r57A10 TYR 28 HA -0.12 0.29 1.00 -0.75 4.56 4.98 1r57A10 TYR 28 HB2 -0.16 0.01 -0.09 -0.04 3.06 2.79 1r57A10 TYR 28 HB3 -0.07 -0.04 -0.19 -0.04 2.98 2.64 1r57A10 TYR 28 HD2 -0.27 0.02 -0.15 -0.04 7.15 6.70 1r57A10 TYR 28 HE2 -0.47 -0.03 -0.16 -0.04 6.85 6.15 1r57A10 ARG 29 H -0.07 0.70 0.39 -0.55 8.46 8.92 1r57A10 ARG 29 HA -0.19 0.23 0.99 -0.75 4.34 4.61 1r57A10 ARG 29 HB2 -0.06 -0.05 0.00 -0.04 1.90 1.75 1r57A10 ARG 29 HB3 -0.02 -0.01 -0.09 -0.04 1.80 1.64 1r57A10 ARG 29 HG2 0.01 0.02 -0.01 -0.04 1.67 1.64 1r57A10 ARG 29 HG3 0.06 -0.08 0.12 -0.04 1.67 1.73 1r57A10 ARG 29 HD2 -0.01 0.01 0.02 -0.04 3.22 3.19 1r57A10 ARG 29 HD3 -0.08 0.10 0.08 -0.04 3.22 3.28 1r57A10 PHE 30 H 0.19 0.20 0.12 -0.55 8.34 8.29 1r57A10 PHE 30 HA 0.05 0.24 0.95 -0.75 4.62 5.11 1r57A10 PHE 30 HB2 0.02 0.01 0.14 -0.04 3.15 3.27 1r57A10 PHE 30 HB3 0.03 0.01 -0.15 -0.04 3.06 2.91 1r57A10 PHE 30 HD2 0.03 0.07 -0.00 -0.04 7.28 7.34 1r57A10 PHE 30 HE2 0.05 0.02 -0.02 -0.04 7.38 7.39 1r57A10 PHE 30 HZ 0.18 -0.01 -0.04 -0.04 7.32 7.41 1r57A10 VAL 31 H 0.08 0.41 0.19 -0.55 8.24 8.36 1r57A10 VAL 31 HA 0.06 0.11 0.57 -0.75 4.13 4.12 1r57A10 VAL 31 HB 0.04 0.02 0.01 -0.04 2.12 2.16 1r57A10 VAL 31 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1r57A10 VAL 31 HG23 0.04 0.04 -0.11 -0.04 0.95 0.88 1r57A10 ASP 32 H 0.12 0.12 -0.12 -0.55 8.40 7.98 1r57A10 ASP 32 HA 0.06 0.25 0.76 -0.75 4.63 4.95 1r57A10 ASP 32 HB2 0.04 0.08 -0.10 -0.04 2.71 2.70 1r57A10 ASP 32 HB3 0.06 -0.29 0.19 -0.04 2.70 2.62 1r57A10 ASN 33 H 0.11 -0.11 0.14 -0.55 8.53 8.12 1r57A10 ASN 33 HA 0.11 0.16 0.46 -0.75 4.76 4.73 1r57A10 ASN 33 HB2 0.02 0.20 -0.07 -0.04 2.88 2.98 1r57A10 ASN 33 HB3 0.04 -0.10 0.05 -0.04 2.79 2.73 1r57A10 ASN 33 HD21 -0.07 0.07 0.10 -0.04 7.03 7.08 1r57A10 ASN 33 HD22 -0.07 -0.01 0.01 -0.04 7.74 7.63 1r57A10 ASN 34 H 0.08 0.13 0.18 -0.55 8.53 8.37 1r57A10 ASN 34 HA 0.12 0.24 0.64 -0.75 4.76 5.01 1r57A10 ASN 34 HB2 0.05 0.02 0.09 -0.04 2.88 2.99 1r57A10 ASN 34 HB3 0.04 -0.03 0.08 -0.04 2.79 2.84 1r57A10 ASN 34 HD21 0.02 -0.11 0.03 -0.04 7.03 6.92 1r57A10 ASN 34 HD22 0.01 0.38 0.08 -0.04 7.74 8.17 1r57A10 GLU 35 H 0.11 -0.25 -0.15 -0.55 8.60 7.77 1r57A10 GLU 35 HA 0.04 0.25 1.00 -0.75 4.29 4.83 1r57A10 GLU 35 HB2 0.05 -0.16 0.13 -0.04 2.09 2.07 1r57A10 GLU 35 HB3 0.03 0.11 -0.01 -0.04 1.99 2.09 1r57A10 GLU 35 HG2 0.03 0.14 -0.11 -0.04 2.34 2.36 1r57A10 GLU 35 HG3 0.05 -0.20 0.02 -0.04 2.34 2.17 1r57A10 ILE 36 H 0.01 0.68 0.30 -0.55 8.25 8.69 1r57A10 ILE 36 HA -0.09 0.25 1.18 -0.75 4.18 4.76 1r57A10 ILE 36 HB -0.08 -0.02 -0.06 -0.04 1.89 1.68 1r57A10 ILE 36 HG12 -0.03 0.10 0.05 -0.04 1.49 1.58 1r57A10 ILE 36 HG13 -0.03 -0.07 0.03 -0.04 1.21 1.10 1r57A10 ILE 36 HG23 -0.36 -0.01 -0.26 -0.04 0.93 0.26 1r57A10 ILE 36 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.57 1r57A10 ASN 37 H -0.04 0.60 0.34 -0.55 8.53 8.89 1r57A10 ASN 37 HA 0.02 0.47 1.06 -0.75 4.76 5.57 1r57A10 ASN 37 HB2 0.03 0.01 -0.15 -0.04 2.88 2.73 1r57A10 ASN 37 HB3 0.02 -0.02 -0.10 -0.04 2.79 2.65 1r57A10 ASN 37 HD21 0.01 0.05 -0.54 -0.04 7.03 6.51 1r57A10 ASN 37 HD22 0.00 -0.03 -0.17 -0.04 7.74 7.50 1r57A10 ILE 38 H 0.03 0.72 0.47 -0.55 8.25 8.92 1r57A10 ILE 38 HA 0.02 0.50 1.13 -0.75 4.18 5.06 1r57A10 ILE 38 HB 0.02 -0.14 0.24 -0.04 1.89 1.97 1r57A10 ILE 38 HG12 0.01 -0.06 -0.07 -0.04 1.49 1.33 1r57A10 ILE 38 HG13 0.05 0.13 -0.06 -0.04 1.21 1.29 1r57A10 ILE 38 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 1r57A10 ILE 38 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.71 1r57A10 ASP 39 H -0.06 0.35 0.03 -0.55 8.40 8.18 1r57A10 ASP 39 HA 0.02 0.05 0.37 -0.75 4.63 4.31 1r57A10 ASP 39 HB2 -0.15 -0.09 0.16 -0.04 2.71 2.59 1r57A10 ASP 39 HB3 0.04 0.03 0.00 -0.04 2.70 2.73 1r57A10 HIS 40 H -0.28 0.19 0.13 -0.55 8.41 7.91 1r57A10 HIS 40 HA 0.03 0.13 0.86 -0.75 4.63 4.89 1r57A10 HIS 40 HB2 0.01 0.01 0.01 -0.04 3.26 3.25 1r57A10 HIS 40 HB3 0.01 0.07 -0.11 -0.04 3.20 3.13 1r57A10 HIS 40 HD2 0.01 -0.07 -0.26 -0.04 6.97 6.60 1r57A10 HIS 40 HE1 -0.02 0.05 -0.04 -0.04 7.75 7.70 1r57A10 THR 41 H 0.15 0.15 0.10 -0.55 8.28 8.13 1r57A10 THR 41 HA 0.10 0.29 1.11 -0.75 4.39 5.14 1r57A10 THR 41 HB 0.18 -0.07 0.24 -0.04 4.32 4.62 1r57A10 THR 41 HG23 0.14 0.01 -0.05 -0.04 1.22 1.28 1r57A10 GLY 42 H 0.19 0.63 0.12 -0.55 8.43 8.82 1r57A10 GLY 42 HA2 0.04 0.10 0.35 -0.51 4.01 3.98 1r57A10 GLY 42 HA3 0.10 0.03 0.35 -0.51 4.01 3.98 1r57A10 VAL 43 H -0.03 0.57 0.03 -0.55 8.24 8.27 1r57A10 VAL 43 HA 0.00 0.27 1.08 -0.75 4.13 4.73 1r57A10 VAL 43 HB -0.19 -0.03 0.07 -0.04 2.12 1.94 1r57A10 VAL 43 HG13 -0.02 0.05 -0.20 -0.04 0.97 0.76 1r57A10 VAL 43 HG23 0.08 -0.04 -0.16 -0.04 0.95 0.79 1r57A10 SER 44 H -0.02 0.88 0.36 -0.55 8.46 9.13 1r57A10 SER 44 HA -0.06 0.06 0.55 -0.75 4.49 4.28 1r57A10 SER 44 HB2 -0.02 0.17 0.17 -0.04 3.95 4.23 1r57A10 SER 44 HB3 -0.01 0.03 0.18 -0.04 3.93 4.09 1r57A10 ASP 45 H -0.06 0.19 0.19 -0.55 8.40 8.17 1r57A10 ASP 45 HA -0.07 0.10 0.36 -0.75 4.63 4.27 1r57A10 ASP 45 HB2 -0.04 0.01 0.11 -0.04 2.71 2.76 1r57A10 ASP 45 HB3 -0.03 0.01 0.10 -0.04 2.70 2.74 1r57A10 GLU 46 H -0.02 0.06 -0.38 -0.55 8.60 7.71 1r57A10 GLU 46 HA -0.01 0.12 0.50 -0.75 4.29 4.15 1r57A10 GLU 46 HB2 -0.00 0.06 0.09 -0.04 2.09 2.20 1r57A10 GLU 46 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1r57A10 GLU 46 HG2 -0.01 -0.11 0.07 -0.04 2.34 2.24 1r57A10 GLU 46 HG3 -0.00 0.03 0.16 -0.04 2.34 2.49 1r57A10 LEU 47 H 0.00 0.46 0.32 -0.55 8.37 8.61 1r57A10 LEU 47 HA 0.01 0.03 0.36 -0.75 4.35 3.99 1r57A10 LEU 47 HB2 0.01 -0.03 -0.21 -0.04 1.64 1.37 1r57A10 LEU 47 HB3 0.01 0.23 -0.01 -0.04 1.64 1.83 1r57A10 LEU 47 HG 0.01 -0.02 0.16 -0.04 1.64 1.75 1r57A10 LEU 47 HD13 0.01 -0.00 0.07 -0.04 0.93 0.97 1r57A10 LEU 47 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1r57A10 GLY 48 H -0.00 0.19 -1.11 -0.55 8.43 6.96 1r57A10 GLY 48 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 1r57A10 GLY 48 HA3 0.00 0.25 0.20 -0.51 4.01 3.95 1r57A10 GLY 49 H 0.03 0.10 -0.52 -0.55 8.43 7.49 1r57A10 GLY 49 HA2 0.13 0.06 0.40 -0.51 4.01 4.09 1r57A10 GLY 49 HA3 0.09 0.06 0.22 -0.51 4.01 3.88 1r57A10 GLN 50 H 0.04 0.50 -0.52 -0.55 8.47 7.95 1r57A10 GLN 50 HA 0.03 0.15 0.76 -0.75 4.36 4.55 1r57A10 GLN 50 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 1r57A10 GLN 50 HB3 0.02 0.13 0.26 -0.04 2.02 2.40 1r57A10 GLN 50 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.28 1r57A10 GLN 50 HG3 0.02 0.01 0.03 -0.04 2.39 2.40 1r57A10 GLN 50 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1r57A10 GLN 50 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1r57A10 GLY 51 H 0.04 0.34 -0.01 -0.55 8.43 8.26 1r57A10 GLY 51 HA2 0.03 0.03 0.35 -0.51 4.01 3.90 1r57A10 GLY 51 HA3 0.02 0.18 0.29 -0.51 4.01 4.00 1r57A10 VAL 52 H 0.03 0.69 -0.46 -0.55 8.24 7.96 1r57A10 VAL 52 HA 0.03 0.06 0.29 -0.75 4.13 3.75 1r57A10 VAL 52 HB 0.04 0.17 0.09 -0.04 2.12 2.39 1r57A10 VAL 52 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1r57A10 VAL 52 HG23 0.02 0.08 0.07 -0.04 0.95 1.09 1r57A10 GLY 53 H 0.07 0.37 -0.24 -0.55 8.43 8.08 1r57A10 GLY 53 HA2 0.10 0.03 0.30 -0.51 4.01 3.93 1r57A10 GLY 53 HA3 0.14 0.08 0.21 -0.51 4.01 3.93 1r57A10 LYS 54 H 0.05 0.28 -0.41 -0.55 8.42 7.80 1r57A10 LYS 54 HA 0.03 0.05 0.42 -0.75 4.32 4.06 1r57A10 LYS 54 HB2 0.05 -0.02 0.04 -0.04 1.87 1.90 1r57A10 LYS 54 HB3 0.04 0.14 0.06 -0.04 1.79 1.99 1r57A10 LYS 54 HG2 0.07 0.01 -0.06 -0.04 1.46 1.44 1r57A10 LYS 54 HG3 0.15 -0.04 0.05 -0.04 1.46 1.58 1r57A10 LYS 54 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1r57A10 LYS 54 HD3 0.06 0.00 -0.02 -0.04 1.68 1.68 1r57A10 LYS 54 HE2 0.12 -0.01 -0.02 -0.04 2.99 3.04 1r57A10 LYS 54 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1r57A10 LYS 55 H 0.03 0.43 -0.25 -0.55 8.42 8.07 1r57A10 LYS 55 HA -0.00 0.04 0.46 -0.75 4.32 4.07 1r57A10 LYS 55 HB2 0.01 0.18 0.09 -0.04 1.87 2.11 1r57A10 LYS 55 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 1r57A10 LYS 55 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.34 1r57A10 LYS 55 HG3 0.01 0.17 -0.15 -0.04 1.46 1.45 1r57A10 LYS 55 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.54 1r57A10 LYS 55 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1r57A10 LYS 55 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.86 1r57A10 LYS 55 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1r57A10 LEU 56 H 0.03 0.40 -0.30 -0.55 8.37 7.96 1r57A10 LEU 56 HA 0.01 0.06 0.41 -0.75 4.35 4.08 1r57A10 LEU 56 HB2 0.06 0.17 0.04 -0.04 1.64 1.87 1r57A10 LEU 56 HB3 0.09 -0.05 -0.08 -0.04 1.64 1.56 1r57A10 LEU 56 HG 0.06 0.17 -0.09 -0.04 1.64 1.74 1r57A10 LEU 56 HD13 0.10 -0.03 -0.37 -0.04 0.93 0.58 1r57A10 LEU 56 HD23 0.10 0.02 -0.25 -0.04 0.89 0.72 1r57A10 LEU 57 H 0.01 0.34 -0.21 -0.55 8.37 7.96 1r57A10 LEU 57 HA -0.06 0.02 0.41 -0.75 4.35 3.96 1r57A10 LEU 57 HB2 -0.03 0.06 0.16 -0.04 1.64 1.80 1r57A10 LEU 57 HB3 -0.14 0.01 -0.07 -0.04 1.64 1.40 1r57A10 LEU 57 HG -0.29 -0.02 -0.01 -0.04 1.64 1.28 1r57A10 LEU 57 HD13 -0.05 0.04 -0.04 -0.04 0.93 0.84 1r57A10 LEU 57 HD23 -0.48 -0.00 -0.07 -0.04 0.89 0.29 1r57A10 LYS 58 H 0.02 0.56 -0.29 -0.55 8.42 8.15 1r57A10 LYS 58 HA 0.05 0.01 0.34 -0.75 4.32 3.97 1r57A10 LYS 58 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 1r57A10 LYS 58 HB3 -0.03 0.19 0.13 -0.04 1.79 2.03 1r57A10 LYS 58 HG2 -0.04 -0.05 -0.20 -0.04 1.46 1.13 1r57A10 LYS 58 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.40 1r57A10 LYS 58 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1r57A10 LYS 58 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.58 1r57A10 LYS 58 HE2 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1r57A10 LYS 58 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1r57A10 ALA 59 H -0.09 0.40 -0.35 -0.55 8.40 7.81 1r57A10 ALA 59 HA -0.26 0.01 0.31 -0.75 4.34 3.64 1r57A10 ALA 59 HB3 -0.57 0.05 0.08 -0.04 1.41 0.93 1r57A10 VAL 60 H -0.06 0.41 -0.24 -0.55 8.24 7.80 1r57A10 VAL 60 HA -0.04 0.05 0.36 -0.75 4.13 3.75 1r57A10 VAL 60 HB -0.03 0.06 0.08 -0.04 2.12 2.19 1r57A10 VAL 60 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.66 1r57A10 VAL 60 HG23 0.08 0.03 -0.05 -0.04 0.95 0.97 1r57A10 VAL 61 H -0.01 0.65 -0.05 -0.55 8.24 8.28 1r57A10 VAL 61 HA 0.03 0.03 0.33 -0.75 4.13 3.77 1r57A10 VAL 61 HB 0.09 0.05 0.07 -0.04 2.12 2.29 1r57A10 VAL 61 HG13 0.11 -0.00 -0.06 -0.04 0.97 0.98 1r57A10 VAL 61 HG23 0.15 0.03 0.00 -0.04 0.95 1.08 1r57A10 GLU 62 H -0.01 0.72 -0.19 -0.55 8.60 8.58 1r57A10 GLU 62 HA 0.01 0.02 0.46 -0.75 4.29 4.02 1r57A10 GLU 62 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 1r57A10 GLU 62 HB3 -0.05 0.12 0.15 -0.04 1.99 2.17 1r57A10 GLU 62 HG2 0.02 -0.01 -0.25 -0.04 2.34 2.05 1r57A10 GLU 62 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1r57A10 HIS 63 H 0.06 0.46 -0.14 -0.55 8.41 8.24 1r57A10 HIS 63 HA -0.01 0.03 0.42 -0.75 4.63 4.32 1r57A10 HIS 63 HB2 -0.04 0.06 0.14 -0.04 3.26 3.38 1r57A10 HIS 63 HB3 -0.05 0.09 0.07 -0.04 3.20 3.26 1r57A10 HIS 63 HD2 0.03 0.01 -0.06 -0.04 6.97 6.91 1r57A10 HIS 63 HE1 0.06 0.00 0.01 -0.04 7.75 7.78 1r57A10 ALA 64 H 0.02 0.44 -0.34 -0.55 8.40 7.97 1r57A10 ALA 64 HA -0.06 -0.06 0.51 -0.75 4.34 3.97 1r57A10 ALA 64 HB3 0.00 0.08 0.03 -0.04 1.41 1.48 1r57A10 ARG 65 H -0.00 0.62 -0.14 -0.55 8.46 8.39 1r57A10 ARG 65 HA -0.01 0.03 0.45 -0.75 4.34 4.06 1r57A10 ARG 65 HB2 0.00 0.24 0.24 -0.04 1.90 2.34 1r57A10 ARG 65 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.71 1r57A10 ARG 65 HG2 0.01 0.16 0.08 -0.04 1.67 1.88 1r57A10 ARG 65 HG3 0.00 -0.08 0.03 -0.04 1.67 1.58 1r57A10 ARG 65 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 1r57A10 ARG 65 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1r57A10 GLU 66 H -0.04 0.29 -0.32 -0.55 8.60 7.99 1r57A10 GLU 66 HA -0.02 0.03 0.40 -0.75 4.29 3.95 1r57A10 GLU 66 HB2 -0.15 0.10 0.20 -0.04 2.09 2.19 1r57A10 GLU 66 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 1r57A10 GLU 66 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1r57A10 GLU 66 HG3 0.03 0.31 0.14 -0.04 2.34 2.78 1r57A10 ASN 67 H -0.18 0.55 0.03 -0.55 8.53 8.38 1r57A10 ASN 67 HA -0.07 0.08 0.41 -0.75 4.76 4.43 1r57A10 ASN 67 HB2 -0.21 0.06 0.11 -0.04 2.88 2.80 1r57A10 ASN 67 HB3 -0.06 -0.04 0.10 -0.04 2.79 2.75 1r57A10 ASN 67 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.94 1r57A10 ASN 67 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1r57A10 ASN 68 H -0.05 0.27 -0.52 -0.55 8.53 7.69 1r57A10 ASN 68 HA -0.01 0.08 0.28 -0.75 4.76 4.36 1r57A10 ASN 68 HB2 -0.01 0.20 0.03 -0.04 2.88 3.06 1r57A10 ASN 68 HB3 -0.00 -0.09 0.24 -0.04 2.79 2.89 1r57A10 ASN 68 HD21 -0.00 -0.04 0.00 -0.04 7.03 6.95 1r57A10 ASN 68 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.66 1r57A10 LEU 69 H -0.03 0.17 0.02 -0.55 8.37 7.98 1r57A10 LEU 69 HA 0.02 0.16 0.43 -0.75 4.35 4.20 1r57A10 LEU 69 HB2 -0.02 -0.11 0.04 -0.04 1.64 1.50 1r57A10 LEU 69 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 1r57A10 LEU 69 HG -0.06 -0.06 -0.07 -0.04 1.64 1.41 1r57A10 LEU 69 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.68 1r57A10 LEU 69 HD23 0.09 0.00 -0.03 -0.04 0.89 0.91 1r57A10 LYS 70 H 0.02 0.60 0.45 -0.55 8.42 8.94 1r57A10 LYS 70 HA 0.01 0.31 0.93 -0.75 4.32 4.82 1r57A10 LYS 70 HB2 0.02 -0.22 0.18 -0.04 1.87 1.81 1r57A10 LYS 70 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1r57A10 LYS 70 HG2 0.00 0.13 -0.01 -0.04 1.46 1.54 1r57A10 LYS 70 HG3 0.02 0.06 0.00 -0.04 1.46 1.49 1r57A10 LYS 70 HD2 0.01 -0.13 -0.04 -0.04 1.69 1.49 1r57A10 LYS 70 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1r57A10 LYS 70 HE2 0.00 0.08 -0.01 -0.04 2.99 3.01 1r57A10 LYS 70 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1r57A10 ILE 71 H 0.04 0.85 0.25 -0.55 8.25 8.84 1r57A10 ILE 71 HA 0.04 0.23 0.90 -0.75 4.18 4.60 1r57A10 ILE 71 HB 0.14 -0.04 -0.24 -0.04 1.89 1.71 1r57A10 ILE 71 HG12 0.04 0.14 -0.31 -0.04 1.49 1.32 1r57A10 ILE 71 HG13 0.05 -0.07 -0.18 -0.04 1.21 0.97 1r57A10 ILE 71 HG23 0.06 -0.03 -0.21 -0.04 0.93 0.71 1r57A10 ILE 71 HD13 -0.01 0.03 -0.26 -0.04 0.88 0.60 1r57A10 ILE 72 H 0.05 0.63 0.34 -0.55 8.25 8.72 1r57A10 ILE 72 HA 0.19 0.16 0.71 -0.75 4.18 4.48 1r57A10 ILE 72 HB 0.06 0.03 -0.00 -0.04 1.89 1.94 1r57A10 ILE 72 HG12 0.04 -0.08 -0.08 -0.04 1.49 1.32 1r57A10 ILE 72 HG13 0.03 -0.00 -0.16 -0.04 1.21 1.03 1r57A10 ILE 72 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.82 1r57A10 ILE 72 HD13 0.02 -0.01 -0.29 -0.04 0.88 0.56 1r57A10 ALA 73 H 0.16 0.30 0.12 -0.55 8.40 8.44 1r57A10 ALA 73 HA 0.05 0.00 1.11 -0.75 4.34 4.75 1r57A10 ALA 73 HB3 0.03 0.00 -0.08 -0.04 1.41 1.32 1r57A10 SER 74 H 0.04 0.77 0.29 -0.55 8.46 9.02 1r57A10 SER 74 HA 0.05 0.16 0.80 -0.75 4.49 4.75 1r57A10 SER 74 HB2 0.04 -0.08 0.02 -0.04 3.95 3.89 1r57A10 SER 74 HB3 0.05 0.31 0.30 -0.04 3.93 4.54 1r57A10 CYS 75 H 0.06 0.26 0.12 -0.55 8.50 8.39 1r57A10 CYS 75 HA 0.08 0.08 0.58 -0.75 4.58 4.56 1r57A10 CYS 75 HB2 0.10 0.06 0.15 -0.04 2.97 3.24 1r57A10 CYS 75 HB3 0.09 -0.03 0.10 -0.04 2.97 3.09 1r57A10 SER 76 H 0.07 0.22 0.26 -0.55 8.46 8.47 1r57A10 SER 76 HA 0.06 0.16 0.26 -0.75 4.49 4.21 1r57A10 SER 76 HB2 0.06 -0.05 0.11 -0.04 3.95 4.03 1r57A10 SER 76 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1r57A10 PHE 77 H 0.21 0.06 -0.18 -0.55 8.34 7.87 1r57A10 PHE 77 HA 0.05 0.13 0.35 -0.75 4.62 4.40 1r57A10 PHE 77 HB2 0.02 0.05 0.11 -0.04 3.15 3.29 1r57A10 PHE 77 HB3 0.02 -0.09 0.11 -0.04 3.06 3.06 1r57A10 PHE 77 HD2 0.02 -0.02 -0.05 -0.04 7.28 7.19 1r57A10 PHE 77 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.30 1r57A10 PHE 77 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 1r57A10 ALA 78 H 0.18 0.07 -0.16 -0.55 8.40 7.94 1r57A10 ALA 78 HA -0.18 0.08 0.37 -0.75 4.34 3.84 1r57A10 ALA 78 HB3 0.02 0.02 0.02 -0.04 1.41 1.44 1r57A10 LYS 79 H 0.01 0.57 -0.24 -0.55 8.42 8.20 1r57A10 LYS 79 HA -0.11 -0.01 0.29 -0.75 4.32 3.74 1r57A10 LYS 79 HB2 0.05 0.09 -0.22 -0.04 1.87 1.74 1r57A10 LYS 79 HB3 0.06 0.04 -0.02 -0.04 1.79 1.83 1r57A10 LYS 79 HG2 0.15 -0.12 0.03 -0.04 1.46 1.47 1r57A10 LYS 79 HG3 0.11 0.17 -0.05 -0.04 1.46 1.64 1r57A10 LYS 79 HD2 0.12 0.00 -0.16 -0.04 1.69 1.62 1r57A10 LYS 79 HD3 0.12 -0.06 -0.27 -0.04 1.68 1.43 1r57A10 LYS 79 HE2 0.32 -0.02 -0.03 -0.04 2.99 3.21 1r57A10 LYS 79 HE3 0.16 0.02 -0.02 -0.04 2.99 3.11 1r57A10 HIS 80 H 0.04 0.59 -0.22 -0.55 8.41 8.28 1r57A10 HIS 80 HA -0.03 0.08 0.35 -0.75 4.63 4.27 1r57A10 HIS 80 HB2 -0.02 0.02 0.10 -0.04 3.26 3.32 1r57A10 HIS 80 HB3 -0.10 0.06 0.09 -0.04 3.20 3.21 1r57A10 HIS 80 HD2 0.11 0.02 -0.00 -0.04 6.97 7.05 1r57A10 HIS 80 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 1r57A10 MET 81 H -0.21 0.28 -0.42 -0.55 8.47 7.57 1r57A10 MET 81 HA -0.27 0.09 0.59 -0.75 4.52 4.17 1r57A10 MET 81 HB2 -0.41 0.03 0.08 -0.04 2.15 1.81 1r57A10 MET 81 HB3 -0.32 0.07 0.16 -0.04 2.03 1.90 1r57A10 MET 81 HG2 -0.19 -0.01 -0.19 -0.04 2.63 2.21 1r57A10 MET 81 HG3 -0.13 -0.02 0.03 -0.04 2.56 2.40 1r57A10 MET 81 HE3 -0.21 0.00 -0.11 -0.04 2.10 1.75 1r57A10 LEU 82 H -0.34 0.67 -0.00 -0.55 8.37 8.15 1r57A10 LEU 82 HA -0.31 -0.02 0.44 -0.75 4.35 3.70 1r57A10 LEU 82 HB2 -0.84 0.13 0.04 -0.04 1.64 0.92 1r57A10 LEU 82 HB3 -0.75 -0.02 -0.01 -0.04 1.64 0.81 1r57A10 LEU 82 HG -0.39 0.21 0.04 -0.04 1.64 1.45 1r57A10 LEU 82 HD13 -0.19 -0.03 -0.18 -0.04 0.93 0.49 1r57A10 LEU 82 HD23 -0.80 -0.03 -0.04 -0.04 0.89 -0.02 1r57A10 GLU 83 H -0.35 0.24 -0.53 -0.55 8.60 7.42 1r57A10 GLU 83 HA -0.04 0.06 0.34 -0.75 4.29 3.89 1r57A10 GLU 83 HB2 -0.02 0.07 0.04 -0.04 2.09 2.13 1r57A10 GLU 83 HB3 -0.08 0.04 0.06 -0.04 1.99 1.96 1r57A10 GLU 83 HG2 -0.06 0.00 -0.07 -0.04 2.34 2.17 1r57A10 GLU 83 HG3 0.09 -0.00 0.02 -0.04 2.34 2.41 1r57A10 LYS 84 H -0.19 0.14 -0.57 -0.55 8.42 7.25 1r57A10 LYS 84 HA -0.12 0.14 0.68 -0.75 4.32 4.27 1r57A10 LYS 84 HB2 -0.35 0.13 0.10 -0.04 1.87 1.71 1r57A10 LYS 84 HB3 -0.17 -0.02 0.14 -0.04 1.79 1.70 1r57A10 LYS 84 HG2 -0.09 -0.06 -0.09 -0.04 1.46 1.19 1r57A10 LYS 84 HG3 -0.11 0.01 0.05 -0.04 1.46 1.36 1r57A10 LYS 84 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.54 1r57A10 LYS 84 HD3 -0.18 0.02 -0.00 -0.04 1.68 1.47 1r57A10 LYS 84 HE2 -0.12 0.04 0.01 -0.04 2.99 2.87 1r57A10 LYS 84 HE3 -0.07 -0.04 -0.05 -0.04 2.99 2.79 1r57A10 GLU 85 H -0.02 0.38 0.01 -0.55 8.60 8.41 1r57A10 GLU 85 HA -0.05 0.09 0.52 -0.75 4.29 4.10 1r57A10 GLU 85 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 1r57A10 GLU 85 HB3 0.21 0.00 0.07 -0.04 1.99 2.23 1r57A10 GLU 85 HG2 -0.33 -0.14 -0.02 -0.04 2.34 1.81 1r57A10 GLU 85 HG3 -0.10 -0.05 0.12 -0.04 2.34 2.27 1r57A10 ASP 86 H -0.09 0.14 0.20 -0.55 8.40 8.11 1r57A10 ASP 86 HA -0.04 0.21 0.33 -0.75 4.63 4.38 1r57A10 ASP 86 HB2 -0.08 -0.04 0.11 -0.04 2.71 2.66 1r57A10 ASP 86 HB3 -0.05 0.03 0.06 -0.04 2.70 2.70 1r57A10 SER 87 H -0.27 0.06 -0.12 -0.55 8.46 7.58 1r57A10 SER 87 HA -0.18 0.11 0.25 -0.75 4.49 3.92 1r57A10 SER 87 HB2 -0.40 0.05 0.04 -0.04 3.95 3.59 1r57A10 SER 87 HB3 -0.27 0.02 0.08 -0.04 3.93 3.71 1r57A10 TYR 88 H -0.19 0.26 -0.66 -0.55 8.29 7.15 1r57A10 TYR 88 HA 0.01 0.15 0.79 -0.75 4.56 4.75 1r57A10 TYR 88 HB2 -0.06 0.33 0.07 -0.04 3.06 3.35 1r57A10 TYR 88 HB3 -0.01 -0.07 0.13 -0.04 2.98 2.99 1r57A10 TYR 88 HD2 -0.07 0.13 -0.05 -0.04 7.15 7.13 1r57A10 TYR 88 HE2 -0.06 0.01 -0.13 -0.04 6.85 6.63 1r57A10 GLN 89 H 0.03 0.47 -0.20 -0.55 8.47 8.23 1r57A10 GLN 89 HA 0.18 0.12 0.17 -0.75 4.36 4.08 1r57A10 GLN 89 HB2 0.05 0.03 0.13 -0.04 2.15 2.32 1r57A10 GLN 89 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1r57A10 GLN 89 HG2 0.03 -0.02 0.10 -0.04 2.40 2.47 1r57A10 GLN 89 HG3 0.07 0.02 0.05 -0.04 2.39 2.49 1r57A10 GLN 89 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.88 1r57A10 GLN 89 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1r57A10 ASP 90 H 0.06 -0.01 -0.78 -0.55 8.40 7.12 1r57A10 ASP 90 HA 0.02 0.18 0.81 -0.75 4.63 4.89 1r57A10 ASP 90 HB2 0.02 -0.01 0.00 -0.04 2.71 2.68 1r57A10 ASP 90 HB3 0.01 0.03 -0.00 -0.04 2.70 2.69 1r57A10 VAL 91 H 0.09 0.05 0.02 -0.55 8.24 7.86 1r57A10 VAL 91 HA 0.04 0.26 0.75 -0.75 4.13 4.41 1r57A10 VAL 91 HB 0.05 0.02 0.01 -0.04 2.12 2.15 1r57A10 VAL 91 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 1r57A10 VAL 91 HG23 0.12 -0.03 0.08 -0.04 0.95 1.08 1r57A10 TYR 92 H 0.21 0.52 0.22 -0.55 8.29 8.69 1r57A10 TYR 92 HA 0.01 0.23 0.71 -0.75 4.56 4.76 1r57A10 TYR 92 HB2 0.02 -0.12 0.05 -0.04 3.06 2.97 1r57A10 TYR 92 HB3 0.06 0.17 0.02 -0.04 2.98 3.18 1r57A10 TYR 92 HD2 0.01 0.04 -0.17 -0.04 7.15 6.99 1r57A10 TYR 92 HE2 0.01 -0.04 -0.11 -0.04 6.85 6.67 1r57A10 LEU 93 H -0.23 0.58 0.26 -0.55 8.37 8.43 1r57A10 LEU 93 HA -0.19 0.11 0.46 -0.75 4.35 3.99 1r57A10 LEU 93 HB2 -0.18 0.00 0.20 -0.04 1.64 1.62 1r57A10 LEU 93 HB3 -0.13 -0.07 0.13 -0.04 1.64 1.52 1r57A10 LEU 93 HG -0.05 0.05 0.00 -0.04 1.64 1.60 1r57A10 LEU 93 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1r57A10 LEU 93 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.77 1r57A10 GLY 94 H -0.32 0.68 0.08 -0.55 8.43 8.32 1r57A10 GLY 94 HA2 -0.34 0.17 0.52 -0.51 4.01 3.85 1r57A10 GLY 94 HA3 -0.12 0.10 0.19 -0.51 4.01 3.67 1r57A10 LEU 95 H -0.10 0.06 -0.39 -0.55 8.37 7.39 1r57A10 LEU 95 HA 0.07 0.10 0.36 -0.75 4.35 4.13 1r57A10 LEU 95 HB2 -0.00 0.00 0.03 -0.04 1.64 1.63 1r57A10 LEU 95 HB3 -0.02 0.05 0.06 -0.04 1.64 1.69 1r57A10 LEU 95 HG -0.03 0.02 -0.16 -0.04 1.64 1.42 1r57A10 LEU 95 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 1r57A10 LEU 95 HD23 -0.07 0.00 -0.09 -0.04 0.89 0.69 1r57A10 GLU 96 H -0.03 0.15 -0.36 -0.55 8.60 7.81 1r57A10 GLU 96 HA -0.06 0.12 0.80 -0.75 4.29 4.40 1r57A10 GLU 96 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 1r57A10 GLU 96 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 1r57A10 GLU 96 HG2 -0.04 -0.04 -0.11 -0.04 2.34 2.12 1r57A10 GLU 96 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.26 1r57A10 HIS 97 H -0.27 0.36 -0.10 -0.55 8.41 7.85 1r57A10 HIS 97 HA 0.08 0.23 0.72 -0.75 4.63 4.91 1r57A10 HIS 97 HB2 -0.05 -0.05 0.11 -0.04 3.26 3.23 1r57A10 HIS 97 HB3 -0.01 0.11 -0.03 -0.04 3.20 3.23 1r57A10 HIS 97 HD2 -0.00 0.31 -0.02 -0.04 6.97 7.21 1r57A10 HIS 97 HE1 0.02 -0.06 -0.00 -0.04 7.75 7.67 1r57A10 HIS 98 H 0.09 0.06 -0.46 -0.55 8.41 7.56 1r57A10 HIS 98 HA -0.04 -0.04 0.31 -0.75 4.63 4.11 1r57A10 HIS 98 HB2 -0.05 -0.03 0.07 -0.04 3.26 3.22 1r57A10 HIS 98 HB3 0.02 0.04 0.06 -0.04 3.20 3.29 1r57A10 HIS 98 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.92 1r57A10 HIS 98 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 1r57A10 HIS 99 H -0.08 0.06 0.17 -0.55 8.41 8.01 1r57A10 HIS 99 HA -0.05 -0.07 0.39 -0.75 4.63 4.14 1r57A10 HIS 99 HB2 -0.28 -0.06 -0.07 -0.04 3.26 2.81 1r57A10 HIS 99 HB3 -0.07 0.21 0.23 -0.04 3.20 3.53 1r57A10 HIS 99 HD2 0.01 0.02 -0.00 -0.04 6.97 6.95 1r57A10 HIS 99 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 1r57A10 HIS 100 H 0.01 0.10 0.02 -0.55 8.41 7.99 1r57A10 HIS 100 HA -0.02 0.19 0.86 -0.75 4.63 4.90 1r57A10 HIS 100 HB2 0.11 0.20 -0.17 -0.04 3.26 3.36 1r57A10 HIS 100 HB3 0.08 -0.05 0.17 -0.04 3.20 3.36 1r57A10 HIS 100 HD2 0.10 0.04 -0.06 -0.04 6.97 7.00 1r57A10 HIS 100 HE1 0.08 -0.01 -0.06 -0.04 7.75 7.72 1r57A10 HIS 101 H -0.21 0.29 -0.06 -0.55 8.41 7.88 1r57A10 HIS 101 HA -0.12 0.12 0.75 -0.75 4.63 4.63 1r57A10 HIS 101 HB2 -0.18 0.02 -0.18 -0.04 3.26 2.88 1r57A10 HIS 101 HB3 -0.19 0.00 0.07 -0.04 3.20 3.04 1r57A10 HIS 101 HD2 -0.03 -0.01 -0.16 -0.04 6.97 6.73 1r57A10 HIS 101 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.69 1r57A10 HIS 102 H -0.31 0.23 -0.02 -0.55 8.41 7.77 1r57A10 HIS 102 HA -0.16 0.15 0.29 -0.75 4.63 4.15 1r57A10 HIS 102 HB2 -0.16 0.14 -0.16 -0.04 3.26 3.04 1r57A10 HIS 102 HB3 -0.23 0.01 -0.07 -0.04 3.20 2.87 1r57A10 HIS 102 HD2 -0.05 0.04 0.06 -0.04 6.97 6.97 1r57A10 HIS 102 HE1 -0.09 -0.02 0.00 -0.04 7.75 7.59