============================================================================= 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 6.275 -5.016 -5.853 -99.200 -91.000 TYR 14 0.840 11.193 -3.178 1.286 -99.200 -91.000 TYR 28 0.840 0.725 -5.548 -5.185 -99.200 -91.000 PHE 30 1.000 -3.342 -9.989 -6.525 -99.200 -91.000 HIS 40 0.900 0.626 1.670 3.610 -99.200 -91.000 HIS 63 0.900 3.256 -8.189 -11.834 -99.200 -91.000 PHE 77 1.000 1.736 10.956 -3.130 -99.200 -91.000 HIS 80 0.900 -5.679 14.585 -7.625 -99.200 -91.000 TYR 88 0.840 -0.420 5.372 -14.648 -99.200 -91.000 TYR 92 0.840 -8.305 4.836 -9.882 -99.200 -91.000 HIS 97 0.900 -18.907 9.919 -5.505 -99.200 -91.000 HIS 98 0.900 -19.411 15.954 -11.732 -99.200 -91.000 HIS 99 0.900 -27.145 10.429 -11.980 -99.200 -91.000 HIS 100 0.900 -25.771 13.098 -5.861 -99.200 -91.000 HIS 101 0.900 -30.511 18.432 -12.664 -99.200 -91.000 HIS 102 0.900 -25.962 21.512 -7.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r57A3 MET 1 HA 0.01 -0.11 0.21 -0.75 4.52 3.87 1r57A3 MET 1 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 1r57A3 MET 1 HB3 0.00 -0.02 -0.00 -0.04 2.03 1.97 1r57A3 MET 1 HG2 0.00 0.13 -0.28 -0.04 2.63 2.43 1r57A3 MET 1 HG3 0.00 -0.05 -0.00 -0.04 2.56 2.47 1r57A3 MET 1 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 1r57A3 SER 2 H 0.01 0.05 0.08 -0.55 8.46 8.05 1r57A3 SER 2 HA 0.01 0.05 0.45 -0.75 4.49 4.25 1r57A3 SER 2 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 1r57A3 SER 2 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 1r57A3 ASN 3 H 0.00 0.29 0.32 -0.55 8.53 8.60 1r57A3 ASN 3 HA 0.00 0.04 0.49 -0.75 4.76 4.54 1r57A3 ASN 3 HB2 -0.00 0.15 -0.27 -0.04 2.88 2.72 1r57A3 ASN 3 HB3 -0.01 0.03 -0.05 -0.04 2.79 2.72 1r57A3 ASN 3 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.87 1r57A3 ASN 3 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 1r57A3 LEU 4 H -0.00 0.17 0.04 -0.55 8.37 8.03 1r57A3 LEU 4 HA -0.00 0.11 0.60 -0.75 4.35 4.30 1r57A3 LEU 4 HB2 -0.00 0.02 0.18 -0.04 1.64 1.79 1r57A3 LEU 4 HB3 0.00 -0.00 0.11 -0.04 1.64 1.71 1r57A3 LEU 4 HG 0.01 -0.01 0.00 -0.04 1.64 1.60 1r57A3 LEU 4 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1r57A3 LEU 4 HD23 0.02 0.01 -0.10 -0.04 0.89 0.77 1r57A3 GLU 5 H -0.02 0.63 -0.11 -0.55 8.60 8.56 1r57A3 GLU 5 HA -0.03 0.11 0.72 -0.75 4.29 4.33 1r57A3 GLU 5 HB2 -0.03 0.09 0.03 -0.04 2.09 2.13 1r57A3 GLU 5 HB3 -0.04 0.04 -0.10 -0.04 1.99 1.85 1r57A3 GLU 5 HG2 -0.02 -0.09 -0.21 -0.04 2.34 1.98 1r57A3 GLU 5 HG3 -0.02 0.07 -0.05 -0.04 2.34 2.30 1r57A3 ILE 6 H -0.06 0.14 0.06 -0.55 8.25 7.85 1r57A3 ILE 6 HA -0.06 0.09 0.55 -0.75 4.18 4.00 1r57A3 ILE 6 HB -0.11 0.00 0.16 -0.04 1.89 1.90 1r57A3 ILE 6 HG12 -0.07 -0.01 -0.11 -0.04 1.49 1.26 1r57A3 ILE 6 HG13 -0.07 -0.02 0.01 -0.04 1.21 1.09 1r57A3 ILE 6 HG23 -0.13 -0.00 -0.17 -0.04 0.93 0.58 1r57A3 ILE 6 HD13 -0.15 0.01 -0.05 -0.04 0.88 0.65 1r57A3 LYS 7 H -0.22 0.54 0.33 -0.55 8.42 8.52 1r57A3 LYS 7 HA -0.14 0.05 0.64 -0.75 4.32 4.12 1r57A3 LYS 7 HB2 -1.11 0.12 0.21 -0.04 1.87 1.05 1r57A3 LYS 7 HB3 -0.50 -0.03 -0.00 -0.04 1.79 1.22 1r57A3 LYS 7 HG2 -0.12 -0.02 -0.01 -0.04 1.46 1.26 1r57A3 LYS 7 HG3 -0.17 0.13 0.08 -0.04 1.46 1.46 1r57A3 LYS 7 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 1r57A3 LYS 7 HD3 -0.03 -0.07 -0.04 -0.04 1.68 1.50 1r57A3 LYS 7 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 1r57A3 LYS 7 HE3 -0.02 0.02 0.14 -0.04 2.99 3.09 1r57A3 GLN 8 H -0.02 0.15 0.21 -0.55 8.47 8.26 1r57A3 GLN 8 HA 0.19 0.12 0.75 -0.75 4.36 4.66 1r57A3 GLN 8 HB2 0.28 0.02 0.06 -0.04 2.15 2.47 1r57A3 GLN 8 HB3 0.10 -0.03 0.20 -0.04 2.02 2.24 1r57A3 GLN 8 HG2 0.05 -0.02 -0.23 -0.04 2.40 2.16 1r57A3 GLN 8 HG3 0.04 0.06 0.04 -0.04 2.39 2.50 1r57A3 GLN 8 HE21 0.13 0.02 -0.01 -0.04 6.97 7.07 1r57A3 GLN 8 HE22 0.16 -0.01 -0.01 -0.04 7.69 7.79 1r57A3 GLY 9 H 0.03 0.66 0.41 -0.55 8.43 8.99 1r57A3 GLY 9 HA2 0.10 0.18 0.86 -0.51 4.01 4.64 1r57A3 GLY 9 HA3 0.16 -0.01 0.32 -0.51 4.01 3.98 1r57A3 GLU 10 H -0.00 0.13 0.13 -0.55 8.60 8.32 1r57A3 GLU 10 HA -0.06 0.07 0.58 -0.75 4.29 4.12 1r57A3 GLU 10 HB2 -0.03 -0.01 0.20 -0.04 2.09 2.21 1r57A3 GLU 10 HB3 -0.04 0.04 0.04 -0.04 1.99 1.99 1r57A3 GLU 10 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1r57A3 GLU 10 HG3 -0.01 0.02 0.05 -0.04 2.34 2.35 1r57A3 ASN 11 H -0.18 0.20 0.29 -0.55 8.53 8.30 1r57A3 ASN 11 HA -0.51 0.07 0.44 -0.75 4.76 4.01 1r57A3 ASN 11 HB2 -0.12 0.18 0.06 -0.04 2.88 2.97 1r57A3 ASN 11 HB3 -0.21 0.07 0.29 -0.04 2.79 2.89 1r57A3 ASN 11 HD21 -0.07 0.03 -0.40 -0.04 7.03 6.54 1r57A3 ASN 11 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.62 1r57A3 LYS 12 H -0.23 0.35 -0.48 -0.55 8.42 7.51 1r57A3 LYS 12 HA -0.01 0.27 0.89 -0.75 4.32 4.72 1r57A3 LYS 12 HB2 0.06 -0.04 -0.15 -0.04 1.87 1.70 1r57A3 LYS 12 HB3 -0.03 0.06 -0.27 -0.04 1.79 1.51 1r57A3 LYS 12 HG2 -0.02 0.16 -0.36 -0.04 1.46 1.19 1r57A3 LYS 12 HG3 0.11 -0.09 -0.22 -0.04 1.46 1.21 1r57A3 LYS 12 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.40 1r57A3 LYS 12 HD3 -0.02 0.02 -0.13 -0.04 1.68 1.50 1r57A3 LYS 12 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.88 1r57A3 LYS 12 HE3 -0.06 -0.05 -0.07 -0.04 2.99 2.77 1r57A3 PHE 13 H 0.16 0.63 0.32 -0.55 8.34 8.89 1r57A3 PHE 13 HA 0.10 0.28 0.97 -0.75 4.62 5.21 1r57A3 PHE 13 HB2 0.06 -0.06 0.13 -0.04 3.15 3.23 1r57A3 PHE 13 HB3 0.01 0.01 -0.04 -0.04 3.06 3.00 1r57A3 PHE 13 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 1r57A3 PHE 13 HE2 -0.05 0.00 -0.08 -0.04 7.38 7.22 1r57A3 PHE 13 HZ 0.05 0.02 -0.06 -0.04 7.32 7.28 1r57A3 TYR 14 H -0.01 0.79 0.27 -0.55 8.29 8.79 1r57A3 TYR 14 HA 0.09 0.24 1.21 -0.75 4.56 5.35 1r57A3 TYR 14 HB2 0.06 0.00 -0.07 -0.04 3.06 3.01 1r57A3 TYR 14 HB3 0.06 -0.07 -0.16 -0.04 2.98 2.78 1r57A3 TYR 14 HD2 0.04 -0.05 -0.26 -0.04 7.15 6.85 1r57A3 TYR 14 HE2 0.03 -0.01 -0.28 -0.04 6.85 6.55 1r57A3 ILE 15 H 0.14 0.75 0.33 -0.55 8.25 8.92 1r57A3 ILE 15 HA -0.02 0.32 1.11 -0.75 4.18 4.84 1r57A3 ILE 15 HB 0.05 -0.09 0.14 -0.04 1.89 1.94 1r57A3 ILE 15 HG12 -0.02 0.17 -0.32 -0.04 1.49 1.27 1r57A3 ILE 15 HG13 0.03 -0.07 -0.29 -0.04 1.21 0.83 1r57A3 ILE 15 HG23 0.01 0.01 -0.17 -0.04 0.93 0.73 1r57A3 ILE 15 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.70 1r57A3 GLY 16 H 0.03 0.46 0.22 -0.55 8.43 8.59 1r57A3 GLY 16 HA2 0.05 0.01 0.46 -0.51 4.01 4.03 1r57A3 GLY 16 HA3 0.10 0.08 0.50 -0.51 4.01 4.19 1r57A3 ASP 17 H 0.05 0.17 0.19 -0.55 8.40 8.26 1r57A3 ASP 17 HA 0.03 0.13 0.51 -0.75 4.63 4.55 1r57A3 ASP 17 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 1r57A3 ASP 17 HB3 0.02 -0.00 0.11 -0.04 2.70 2.79 1r57A3 ASP 18 H 0.06 0.13 -0.07 -0.55 8.40 7.97 1r57A3 ASP 18 HA 0.06 0.31 0.86 -0.75 4.63 5.11 1r57A3 ASP 18 HB2 0.03 0.10 -0.08 -0.04 2.71 2.73 1r57A3 ASP 18 HB3 0.03 -0.18 -0.01 -0.04 2.70 2.51 1r57A3 GLU 19 H 0.06 0.21 0.08 -0.55 8.60 8.40 1r57A3 GLU 19 HA 0.02 0.17 0.36 -0.75 4.29 4.09 1r57A3 GLU 19 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 1r57A3 GLU 19 HB3 -0.14 0.05 -0.00 -0.04 1.99 1.86 1r57A3 GLU 19 HG2 0.21 0.06 -0.07 -0.04 2.34 2.49 1r57A3 GLU 19 HG3 0.09 -0.01 0.02 -0.04 2.34 2.40 1r57A3 ASN 20 H 0.01 0.01 -0.17 -0.55 8.53 7.84 1r57A3 ASN 20 HA -0.03 0.19 0.58 -0.75 4.76 4.75 1r57A3 ASN 20 HB2 -0.01 0.03 0.04 -0.04 2.88 2.91 1r57A3 ASN 20 HB3 0.00 -0.06 0.03 -0.04 2.79 2.73 1r57A3 ASN 20 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 1r57A3 ASN 20 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.69 1r57A3 ASN 21 H 0.02 -0.06 -0.51 -0.55 8.53 7.44 1r57A3 ASN 21 HA 0.01 0.27 0.64 -0.75 4.76 4.93 1r57A3 ASN 21 HB2 0.02 0.01 -0.04 -0.04 2.88 2.83 1r57A3 ASN 21 HB3 0.03 -0.14 0.13 -0.04 2.79 2.76 1r57A3 ASN 21 HD21 0.03 -0.17 0.16 -0.04 7.03 7.01 1r57A3 ASN 21 HD22 0.02 0.04 0.04 -0.04 7.74 7.80 1r57A3 ALA 22 H 0.02 0.28 -0.77 -0.55 8.40 7.38 1r57A3 ALA 22 HA 0.12 0.01 0.55 -0.75 4.34 4.27 1r57A3 ALA 22 HB3 0.09 0.02 -0.12 -0.04 1.41 1.36 1r57A3 LEU 23 H 0.07 0.33 0.43 -0.55 8.37 8.65 1r57A3 LEU 23 HA 0.03 0.03 0.46 -0.75 4.35 4.11 1r57A3 LEU 23 HB2 0.05 0.13 0.21 -0.04 1.64 1.99 1r57A3 LEU 23 HB3 0.03 -0.07 0.13 -0.04 1.64 1.69 1r57A3 LEU 23 HG 0.04 0.01 0.22 -0.04 1.64 1.87 1r57A3 LEU 23 HD13 0.02 -0.01 0.02 -0.04 0.93 0.93 1r57A3 LEU 23 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1r57A3 ALA 24 H 0.09 0.36 0.03 -0.55 8.40 8.34 1r57A3 ALA 24 HA 0.06 0.44 0.83 -0.75 4.34 4.91 1r57A3 ALA 24 HB3 0.07 -0.01 -0.08 -0.04 1.41 1.34 1r57A3 GLU 25 H 0.10 0.58 0.14 -0.55 8.60 8.88 1r57A3 GLU 25 HA 0.19 0.32 0.99 -0.75 4.29 5.03 1r57A3 GLU 25 HB2 0.13 0.04 -0.09 -0.04 2.09 2.14 1r57A3 GLU 25 HB3 0.15 0.01 -0.09 -0.04 1.99 2.01 1r57A3 GLU 25 HG2 0.10 0.10 0.03 -0.04 2.34 2.52 1r57A3 GLU 25 HG3 0.15 -0.22 0.01 -0.04 2.34 2.23 1r57A3 ILE 26 H 0.16 0.82 0.31 -0.55 8.25 9.00 1r57A3 ILE 26 HA 0.02 0.12 1.08 -0.75 4.18 4.64 1r57A3 ILE 26 HB 0.10 -0.05 -0.08 -0.04 1.89 1.82 1r57A3 ILE 26 HG12 0.10 0.07 -0.30 -0.04 1.49 1.32 1r57A3 ILE 26 HG13 0.05 -0.01 0.07 -0.04 1.21 1.28 1r57A3 ILE 26 HG23 0.20 0.04 -0.02 -0.04 0.93 1.11 1r57A3 ILE 26 HD13 0.05 0.01 -0.15 -0.04 0.88 0.75 1r57A3 THR 27 H -0.17 0.43 0.33 -0.55 8.28 8.33 1r57A3 THR 27 HA 0.01 0.35 1.22 -0.75 4.39 5.21 1r57A3 THR 27 HB -0.11 0.10 0.10 -0.04 4.32 4.36 1r57A3 THR 27 HG23 -0.11 -0.00 -0.11 -0.04 1.22 0.95 1r57A3 TYR 28 H -0.02 0.77 0.34 -0.55 8.29 8.83 1r57A3 TYR 28 HA -0.04 0.31 0.86 -0.75 4.56 4.94 1r57A3 TYR 28 HB2 -0.06 -0.02 -0.15 -0.04 3.06 2.78 1r57A3 TYR 28 HB3 -0.00 -0.03 -0.31 -0.04 2.98 2.60 1r57A3 TYR 28 HD2 -0.13 -0.01 -0.23 -0.04 7.15 6.74 1r57A3 TYR 28 HE2 -0.18 0.02 -0.15 -0.04 6.85 6.50 1r57A3 ARG 29 H -0.00 0.48 0.33 -0.55 8.46 8.71 1r57A3 ARG 29 HA -0.14 0.17 0.98 -0.75 4.34 4.59 1r57A3 ARG 29 HB2 0.01 0.08 -0.03 -0.04 1.90 1.91 1r57A3 ARG 29 HB3 -0.05 0.05 -0.06 -0.04 1.80 1.70 1r57A3 ARG 29 HG2 0.00 0.12 0.15 -0.04 1.67 1.90 1r57A3 ARG 29 HG3 0.01 -0.07 0.05 -0.04 1.67 1.63 1r57A3 ARG 29 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1r57A3 ARG 29 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 1r57A3 PHE 30 H 0.25 0.17 0.13 -0.55 8.34 8.34 1r57A3 PHE 30 HA 0.05 0.16 0.69 -0.75 4.62 4.76 1r57A3 PHE 30 HB2 -0.01 -0.05 0.21 -0.04 3.15 3.25 1r57A3 PHE 30 HB3 0.02 0.21 0.04 -0.04 3.06 3.29 1r57A3 PHE 30 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.23 1r57A3 PHE 30 HE2 0.09 0.02 -0.04 -0.04 7.38 7.41 1r57A3 PHE 30 HZ 0.15 0.01 -0.05 -0.04 7.32 7.39 1r57A3 VAL 31 H 0.05 0.42 0.43 -0.55 8.24 8.60 1r57A3 VAL 31 HA 0.06 0.09 0.55 -0.75 4.13 4.08 1r57A3 VAL 31 HB 0.04 -0.02 0.05 -0.04 2.12 2.15 1r57A3 VAL 31 HG13 0.03 0.02 0.00 -0.04 0.97 0.98 1r57A3 VAL 31 HG23 0.03 0.02 -0.09 -0.04 0.95 0.88 1r57A3 ASP 32 H 0.10 0.32 0.02 -0.55 8.40 8.29 1r57A3 ASP 32 HA 0.06 0.25 0.74 -0.75 4.63 4.92 1r57A3 ASP 32 HB2 0.04 0.04 -0.18 -0.04 2.71 2.57 1r57A3 ASP 32 HB3 0.05 -0.14 0.10 -0.04 2.70 2.66 1r57A3 ASN 33 H 0.05 0.13 0.14 -0.55 8.53 8.31 1r57A3 ASN 33 HA 0.06 0.12 0.30 -0.75 4.76 4.48 1r57A3 ASN 33 HB2 0.04 0.08 0.06 -0.04 2.88 3.02 1r57A3 ASN 33 HB3 0.03 0.01 0.15 -0.04 2.79 2.94 1r57A3 ASN 33 HD21 0.03 -0.01 0.14 -0.04 7.03 7.15 1r57A3 ASN 33 HD22 0.03 0.07 0.06 -0.04 7.74 7.85 1r57A3 ASN 34 H 0.07 -0.01 0.03 -0.55 8.53 8.08 1r57A3 ASN 34 HA 0.21 0.29 0.85 -0.75 4.76 5.35 1r57A3 ASN 34 HB2 0.05 -0.04 0.05 -0.04 2.88 2.89 1r57A3 ASN 34 HB3 0.06 0.04 0.16 -0.04 2.79 3.02 1r57A3 ASN 34 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 1r57A3 ASN 34 HD22 0.03 0.02 -0.01 -0.04 7.74 7.73 1r57A3 GLU 35 H 0.08 -0.07 -0.22 -0.55 8.60 7.85 1r57A3 GLU 35 HA 0.01 0.32 0.80 -0.75 4.29 4.67 1r57A3 GLU 35 HB2 0.04 -0.14 0.09 -0.04 2.09 2.04 1r57A3 GLU 35 HB3 0.02 0.08 -0.06 -0.04 1.99 1.98 1r57A3 GLU 35 HG2 0.02 0.11 -0.07 -0.04 2.34 2.36 1r57A3 GLU 35 HG3 0.03 -0.16 -0.01 -0.04 2.34 2.16 1r57A3 ILE 36 H -0.04 0.90 0.43 -0.55 8.25 8.99 1r57A3 ILE 36 HA -0.14 0.21 1.03 -0.75 4.18 4.53 1r57A3 ILE 36 HB -0.02 -0.08 -0.15 -0.04 1.89 1.60 1r57A3 ILE 36 HG12 -0.08 0.22 0.04 -0.04 1.49 1.63 1r57A3 ILE 36 HG13 -0.02 -0.13 0.01 -0.04 1.21 1.03 1r57A3 ILE 36 HG23 -0.84 0.01 -0.26 -0.04 0.93 -0.19 1r57A3 ILE 36 HD13 -0.11 -0.01 -0.16 -0.04 0.88 0.56 1r57A3 ASN 37 H -0.01 0.74 0.41 -0.55 8.53 9.12 1r57A3 ASN 37 HA 0.05 0.51 1.15 -0.75 4.76 5.72 1r57A3 ASN 37 HB2 0.04 0.01 -0.01 -0.04 2.88 2.88 1r57A3 ASN 37 HB3 0.03 0.01 0.19 -0.04 2.79 2.97 1r57A3 ASN 37 HD21 0.06 0.03 -0.19 -0.04 7.03 6.89 1r57A3 ASN 37 HD22 0.06 -0.08 -0.18 -0.04 7.74 7.50 1r57A3 ILE 38 H 0.07 0.71 0.42 -0.55 8.25 8.90 1r57A3 ILE 38 HA 0.06 0.43 1.17 -0.75 4.18 5.08 1r57A3 ILE 38 HB 0.05 -0.11 0.21 -0.04 1.89 2.00 1r57A3 ILE 38 HG12 0.09 0.10 -0.08 -0.04 1.49 1.56 1r57A3 ILE 38 HG13 0.06 0.03 -0.12 -0.04 1.21 1.14 1r57A3 ILE 38 HG23 0.04 0.02 -0.08 -0.04 0.93 0.86 1r57A3 ILE 38 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 1r57A3 ASP 39 H 0.02 0.34 0.12 -0.55 8.40 8.33 1r57A3 ASP 39 HA 0.07 -0.00 0.50 -0.75 4.63 4.45 1r57A3 ASP 39 HB2 0.10 0.02 0.05 -0.04 2.71 2.85 1r57A3 ASP 39 HB3 0.06 0.05 0.04 -0.04 2.70 2.82 1r57A3 HIS 40 H -0.07 0.24 0.11 -0.55 8.41 8.15 1r57A3 HIS 40 HA 0.06 0.05 0.61 -0.75 4.63 4.59 1r57A3 HIS 40 HB2 0.03 -0.01 0.04 -0.04 3.26 3.29 1r57A3 HIS 40 HB3 0.03 0.12 -0.24 -0.04 3.20 3.06 1r57A3 HIS 40 HD2 0.02 -0.07 -0.22 -0.04 6.97 6.66 1r57A3 HIS 40 HE1 0.01 0.06 -0.05 -0.04 7.75 7.72 1r57A3 THR 41 H 0.17 0.16 0.08 -0.55 8.28 8.15 1r57A3 THR 41 HA 0.06 0.26 1.01 -0.75 4.39 4.97 1r57A3 THR 41 HB 0.27 -0.07 0.20 -0.04 4.32 4.68 1r57A3 THR 41 HG23 0.15 0.01 -0.07 -0.04 1.22 1.27 1r57A3 GLY 42 H 0.18 0.46 0.11 -0.55 8.43 8.63 1r57A3 GLY 42 HA2 0.05 0.08 0.51 -0.51 4.01 4.14 1r57A3 GLY 42 HA3 0.11 0.05 0.38 -0.51 4.01 4.05 1r57A3 VAL 43 H -0.08 0.43 0.27 -0.55 8.24 8.31 1r57A3 VAL 43 HA 0.02 0.14 1.05 -0.75 4.13 4.59 1r57A3 VAL 43 HB -0.20 0.02 0.15 -0.04 2.12 2.06 1r57A3 VAL 43 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1r57A3 VAL 43 HG23 0.15 -0.00 -0.14 -0.04 0.95 0.92 1r57A3 SER 44 H 0.00 0.83 0.41 -0.55 8.46 9.16 1r57A3 SER 44 HA -0.04 0.07 0.78 -0.75 4.49 4.55 1r57A3 SER 44 HB2 0.01 -0.00 0.30 -0.04 3.95 4.22 1r57A3 SER 44 HB3 -0.01 -0.07 0.13 -0.04 3.93 3.95 1r57A3 ASP 45 H -0.04 0.22 0.19 -0.55 8.40 8.22 1r57A3 ASP 45 HA -0.01 0.15 0.39 -0.75 4.63 4.41 1r57A3 ASP 45 HB2 -0.00 0.03 0.22 -0.04 2.71 2.92 1r57A3 ASP 45 HB3 -0.04 0.06 0.11 -0.04 2.70 2.79 1r57A3 GLU 46 H -0.00 0.18 -0.90 -0.55 8.60 7.34 1r57A3 GLU 46 HA 0.00 0.10 0.37 -0.75 4.29 4.01 1r57A3 GLU 46 HB2 0.01 0.03 -0.03 -0.04 2.09 2.05 1r57A3 GLU 46 HB3 0.00 0.03 0.08 -0.04 1.99 2.07 1r57A3 GLU 46 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 1r57A3 GLU 46 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1r57A3 LEU 47 H 0.01 0.19 -0.25 -0.55 8.37 7.78 1r57A3 LEU 47 HA 0.01 0.14 0.48 -0.75 4.35 4.23 1r57A3 LEU 47 HB2 0.02 0.12 0.05 -0.04 1.64 1.79 1r57A3 LEU 47 HB3 0.02 -0.09 0.15 -0.04 1.64 1.67 1r57A3 LEU 47 HG 0.02 -0.04 0.03 -0.04 1.64 1.61 1r57A3 LEU 47 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1r57A3 LEU 47 HD23 0.02 -0.02 0.04 -0.04 0.89 0.88 1r57A3 GLY 48 H 0.01 0.34 -0.63 -0.55 8.43 7.60 1r57A3 GLY 48 HA2 0.01 0.11 0.33 -0.51 4.01 3.96 1r57A3 GLY 48 HA3 0.01 0.02 0.44 -0.51 4.01 3.97 1r57A3 GLY 49 H 0.01 0.23 0.30 -0.55 8.43 8.42 1r57A3 GLY 49 HA2 0.03 0.15 0.59 -0.51 4.01 4.27 1r57A3 GLY 49 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 1r57A3 GLN 50 H 0.02 0.44 -0.24 -0.55 8.47 8.15 1r57A3 GLN 50 HA 0.02 0.06 0.52 -0.75 4.36 4.21 1r57A3 GLN 50 HB2 0.02 -0.02 0.15 -0.04 2.15 2.26 1r57A3 GLN 50 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.94 1r57A3 GLN 50 HG2 0.01 0.00 0.02 -0.04 2.40 2.39 1r57A3 GLN 50 HG3 0.01 0.08 0.11 -0.04 2.39 2.55 1r57A3 GLN 50 HE21 0.01 0.16 0.13 -0.04 6.97 7.23 1r57A3 GLN 50 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 1r57A3 GLY 51 H 0.02 0.25 0.14 -0.55 8.43 8.30 1r57A3 GLY 51 HA2 0.05 0.12 0.35 -0.51 4.01 4.03 1r57A3 GLY 51 HA3 0.03 0.08 0.36 -0.51 4.01 3.97 1r57A3 VAL 52 H 0.04 0.66 0.01 -0.55 8.24 8.41 1r57A3 VAL 52 HA 0.02 0.12 0.43 -0.75 4.13 3.95 1r57A3 VAL 52 HB 0.04 0.02 0.06 -0.04 2.12 2.20 1r57A3 VAL 52 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 1r57A3 VAL 52 HG23 0.02 0.05 -0.03 -0.04 0.95 0.95 1r57A3 GLY 53 H 0.07 0.20 -0.11 -0.55 8.43 8.04 1r57A3 GLY 53 HA2 0.08 0.11 0.33 -0.51 4.01 4.02 1r57A3 GLY 53 HA3 0.13 0.10 0.19 -0.51 4.01 3.92 1r57A3 LYS 54 H 0.05 0.09 -0.63 -0.55 8.42 7.38 1r57A3 LYS 54 HA -0.00 0.07 0.43 -0.75 4.32 4.06 1r57A3 LYS 54 HB2 0.00 -0.04 0.06 -0.04 1.87 1.84 1r57A3 LYS 54 HB3 0.01 0.21 0.09 -0.04 1.79 2.06 1r57A3 LYS 54 HG2 -0.07 -0.02 0.03 -0.04 1.46 1.36 1r57A3 LYS 54 HG3 -0.04 0.04 0.00 -0.04 1.46 1.42 1r57A3 LYS 54 HD2 0.00 0.04 -0.11 -0.04 1.69 1.58 1r57A3 LYS 54 HD3 0.01 -0.06 -0.42 -0.04 1.68 1.17 1r57A3 LYS 54 HE2 0.07 0.01 -0.06 -0.04 2.99 2.97 1r57A3 LYS 54 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 1r57A3 LYS 55 H 0.02 0.37 -0.24 -0.55 8.42 8.01 1r57A3 LYS 55 HA -0.00 0.07 0.40 -0.75 4.32 4.03 1r57A3 LYS 55 HB2 -0.00 0.15 0.09 -0.04 1.87 2.07 1r57A3 LYS 55 HB3 -0.02 0.00 0.01 -0.04 1.79 1.74 1r57A3 LYS 55 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 1r57A3 LYS 55 HG3 0.01 0.17 0.09 -0.04 1.46 1.69 1r57A3 LYS 55 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 1r57A3 LYS 55 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 1r57A3 LYS 55 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1r57A3 LYS 55 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1r57A3 LEU 56 H 0.02 0.29 -0.37 -0.55 8.37 7.77 1r57A3 LEU 56 HA -0.03 0.08 0.41 -0.75 4.35 4.05 1r57A3 LEU 56 HB2 0.07 0.09 0.05 -0.04 1.64 1.81 1r57A3 LEU 56 HB3 0.10 -0.01 -0.08 -0.04 1.64 1.61 1r57A3 LEU 56 HG 0.04 0.12 -0.06 -0.04 1.64 1.70 1r57A3 LEU 56 HD13 0.11 -0.00 -0.23 -0.04 0.93 0.77 1r57A3 LEU 56 HD23 0.06 0.00 -0.21 -0.04 0.89 0.70 1r57A3 LEU 57 H 0.03 0.56 -0.15 -0.55 8.37 8.27 1r57A3 LEU 57 HA 0.02 0.01 0.38 -0.75 4.35 4.01 1r57A3 LEU 57 HB2 0.01 -0.00 0.09 -0.04 1.64 1.69 1r57A3 LEU 57 HB3 -0.00 0.11 0.14 -0.04 1.64 1.85 1r57A3 LEU 57 HG 0.05 0.01 -0.23 -0.04 1.64 1.43 1r57A3 LEU 57 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 1r57A3 LEU 57 HD23 -0.17 0.00 -0.06 -0.04 0.89 0.62 1r57A3 LYS 58 H 0.03 0.67 -0.25 -0.55 8.42 8.32 1r57A3 LYS 58 HA 0.11 0.00 0.34 -0.75 4.32 4.02 1r57A3 LYS 58 HB2 0.05 0.08 0.09 -0.04 1.87 2.05 1r57A3 LYS 58 HB3 -0.01 0.15 0.12 -0.04 1.79 2.02 1r57A3 LYS 58 HG2 -0.02 -0.03 -0.12 -0.04 1.46 1.25 1r57A3 LYS 58 HG3 0.05 -0.02 -0.00 -0.04 1.46 1.45 1r57A3 LYS 58 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 1r57A3 LYS 58 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 1r57A3 LYS 58 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1r57A3 LYS 58 HE3 -0.04 0.10 -0.06 -0.04 2.99 2.95 1r57A3 ALA 59 H -0.06 0.50 -0.31 -0.55 8.40 7.98 1r57A3 ALA 59 HA -0.12 0.01 0.37 -0.75 4.34 3.85 1r57A3 ALA 59 HB3 -0.27 0.03 0.09 -0.04 1.41 1.22 1r57A3 VAL 60 H -0.08 0.52 -0.21 -0.55 8.24 7.92 1r57A3 VAL 60 HA -0.14 0.05 0.40 -0.75 4.13 3.68 1r57A3 VAL 60 HB -0.05 0.08 0.10 -0.04 2.12 2.20 1r57A3 VAL 60 HG13 -0.32 -0.01 -0.21 -0.04 0.97 0.39 1r57A3 VAL 60 HG23 0.01 0.06 -0.07 -0.04 0.95 0.90 1r57A3 VAL 61 H -0.01 0.71 -0.07 -0.55 8.24 8.31 1r57A3 VAL 61 HA -0.02 0.02 0.33 -0.75 4.13 3.71 1r57A3 VAL 61 HB -0.00 0.07 0.10 -0.04 2.12 2.24 1r57A3 VAL 61 HG13 -0.22 -0.01 -0.10 -0.04 0.97 0.60 1r57A3 VAL 61 HG23 0.19 0.04 -0.02 -0.04 0.95 1.12 1r57A3 GLU 62 H -0.05 0.69 -0.18 -0.55 8.60 8.51 1r57A3 GLU 62 HA -0.08 0.02 0.39 -0.75 4.29 3.87 1r57A3 GLU 62 HB2 -0.06 0.13 0.12 -0.04 2.09 2.23 1r57A3 GLU 62 HB3 -0.05 0.05 0.13 -0.04 1.99 2.08 1r57A3 GLU 62 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.17 1r57A3 GLU 62 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.26 1r57A3 HIS 63 H 0.04 0.55 -0.22 -0.55 8.41 8.23 1r57A3 HIS 63 HA -0.02 0.01 0.41 -0.75 4.63 4.27 1r57A3 HIS 63 HB2 -0.08 0.12 0.15 -0.04 3.26 3.42 1r57A3 HIS 63 HB3 -0.06 0.07 0.09 -0.04 3.20 3.25 1r57A3 HIS 63 HD2 0.19 -0.02 -0.07 -0.04 6.97 7.03 1r57A3 HIS 63 HE1 0.06 -0.01 -0.00 -0.04 7.75 7.76 1r57A3 ALA 64 H -0.01 0.54 -0.27 -0.55 8.40 8.12 1r57A3 ALA 64 HA -0.07 0.01 0.45 -0.75 4.34 3.97 1r57A3 ALA 64 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.36 1r57A3 ARG 65 H -0.04 0.63 -0.16 -0.55 8.46 8.34 1r57A3 ARG 65 HA -0.04 0.05 0.36 -0.75 4.34 3.96 1r57A3 ARG 65 HB2 -0.08 0.04 0.12 -0.04 1.90 1.94 1r57A3 ARG 65 HB3 -0.06 0.10 0.14 -0.04 1.80 1.94 1r57A3 ARG 65 HG2 -0.04 -0.00 -0.08 -0.04 1.67 1.50 1r57A3 ARG 65 HG3 -0.05 -0.02 0.04 -0.04 1.67 1.60 1r57A3 ARG 65 HD2 -0.12 -0.00 0.00 -0.04 3.22 3.06 1r57A3 ARG 65 HD3 -0.08 -0.02 -0.01 -0.04 3.22 3.07 1r57A3 GLU 66 H -0.03 0.44 -0.27 -0.55 8.60 8.19 1r57A3 GLU 66 HA -0.02 0.00 0.47 -0.75 4.29 3.99 1r57A3 GLU 66 HB2 -0.06 0.19 0.16 -0.04 2.09 2.34 1r57A3 GLU 66 HB3 -0.00 -0.07 0.05 -0.04 1.99 1.92 1r57A3 GLU 66 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 1r57A3 GLU 66 HG3 0.02 0.42 0.12 -0.04 2.34 2.85 1r57A3 ASN 67 H -0.08 0.35 -0.32 -0.55 8.53 7.93 1r57A3 ASN 67 HA -0.03 0.11 0.49 -0.75 4.76 4.58 1r57A3 ASN 67 HB2 -0.09 0.05 0.12 -0.04 2.88 2.93 1r57A3 ASN 67 HB3 -0.01 -0.05 0.16 -0.04 2.79 2.85 1r57A3 ASN 67 HD21 -0.41 0.62 0.16 -0.04 7.03 7.37 1r57A3 ASN 67 HD22 -0.35 -0.10 0.00 -0.04 7.74 7.25 1r57A3 ASN 68 H -0.02 0.26 -0.49 -0.55 8.53 7.73 1r57A3 ASN 68 HA -0.01 0.04 0.28 -0.75 4.76 4.32 1r57A3 ASN 68 HB2 0.01 0.16 -0.13 -0.04 2.88 2.88 1r57A3 ASN 68 HB3 0.00 -0.08 0.20 -0.04 2.79 2.87 1r57A3 ASN 68 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 1r57A3 ASN 68 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 1r57A3 LEU 69 H -0.01 0.56 -0.11 -0.55 8.37 8.26 1r57A3 LEU 69 HA 0.03 0.07 0.49 -0.75 4.35 4.19 1r57A3 LEU 69 HB2 -0.02 -0.16 0.06 -0.04 1.64 1.48 1r57A3 LEU 69 HB3 -0.02 0.06 0.10 -0.04 1.64 1.74 1r57A3 LEU 69 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 1r57A3 LEU 69 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.81 1r57A3 LEU 69 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 1r57A3 LYS 70 H 0.01 0.64 0.28 -0.55 8.42 8.80 1r57A3 LYS 70 HA 0.01 0.39 0.99 -0.75 4.32 4.96 1r57A3 LYS 70 HB2 0.01 -0.16 -0.02 -0.04 1.87 1.66 1r57A3 LYS 70 HB3 0.00 -0.04 -0.06 -0.04 1.79 1.65 1r57A3 LYS 70 HG2 -0.00 -0.10 -0.06 -0.04 1.46 1.26 1r57A3 LYS 70 HG3 -0.00 0.15 -0.03 -0.04 1.46 1.53 1r57A3 LYS 70 HD2 0.01 -0.02 -0.63 -0.04 1.69 1.01 1r57A3 LYS 70 HD3 0.01 -0.15 -0.08 -0.04 1.68 1.43 1r57A3 LYS 70 HE2 0.01 0.12 -0.03 -0.04 2.99 3.04 1r57A3 LYS 70 HE3 0.00 -0.12 -0.05 -0.04 2.99 2.78 1r57A3 ILE 71 H 0.05 0.75 0.31 -0.55 8.25 8.80 1r57A3 ILE 71 HA 0.05 0.23 0.94 -0.75 4.18 4.65 1r57A3 ILE 71 HB 0.22 -0.04 -0.04 -0.04 1.89 1.98 1r57A3 ILE 71 HG12 0.02 0.01 -0.26 -0.04 1.49 1.21 1r57A3 ILE 71 HG13 0.04 0.14 -0.33 -0.04 1.21 1.02 1r57A3 ILE 71 HG23 0.12 -0.03 -0.21 -0.04 0.93 0.77 1r57A3 ILE 71 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 1r57A3 ILE 72 H 0.08 0.77 0.40 -0.55 8.25 8.94 1r57A3 ILE 72 HA 0.23 0.16 0.82 -0.75 4.18 4.64 1r57A3 ILE 72 HB 0.08 -0.01 -0.01 -0.04 1.89 1.91 1r57A3 ILE 72 HG12 0.04 0.09 -0.14 -0.04 1.49 1.44 1r57A3 ILE 72 HG13 0.06 -0.14 0.00 -0.04 1.21 1.09 1r57A3 ILE 72 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1r57A3 ILE 72 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 1r57A3 ALA 73 H 0.27 0.29 0.09 -0.55 8.40 8.51 1r57A3 ALA 73 HA 0.08 0.11 1.10 -0.75 4.34 4.88 1r57A3 ALA 73 HB3 0.02 0.01 -0.05 -0.04 1.41 1.34 1r57A3 SER 74 H 0.07 0.37 0.17 -0.55 8.46 8.53 1r57A3 SER 74 HA 0.08 0.17 0.73 -0.75 4.49 4.71 1r57A3 SER 74 HB2 0.06 0.01 0.08 -0.04 3.95 4.06 1r57A3 SER 74 HB3 0.06 0.01 0.05 -0.04 3.93 4.02 1r57A3 CYS 75 H 0.08 0.26 0.02 -0.55 8.50 8.31 1r57A3 CYS 75 HA 0.09 0.11 0.61 -0.75 4.58 4.64 1r57A3 CYS 75 HB2 0.11 0.18 -0.24 -0.04 2.97 2.99 1r57A3 CYS 75 HB3 0.09 -0.01 0.02 -0.04 2.97 3.02 1r57A3 SER 76 H 0.08 0.27 0.26 -0.55 8.46 8.52 1r57A3 SER 76 HA 0.06 0.13 0.27 -0.75 4.49 4.20 1r57A3 SER 76 HB2 0.07 -0.04 0.11 -0.04 3.95 4.05 1r57A3 SER 76 HB3 0.03 0.05 0.06 -0.04 3.93 4.03 1r57A3 PHE 77 H 0.21 0.06 -0.20 -0.55 8.34 7.86 1r57A3 PHE 77 HA 0.03 0.14 0.37 -0.75 4.62 4.40 1r57A3 PHE 77 HB2 0.02 0.05 0.11 -0.04 3.15 3.29 1r57A3 PHE 77 HB3 0.02 -0.11 0.11 -0.04 3.06 3.04 1r57A3 PHE 77 HD2 0.02 -0.02 -0.02 -0.04 7.28 7.22 1r57A3 PHE 77 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1r57A3 PHE 77 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 1r57A3 ALA 78 H 0.16 0.06 -0.18 -0.55 8.40 7.89 1r57A3 ALA 78 HA -0.23 0.08 0.38 -0.75 4.34 3.81 1r57A3 ALA 78 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 1r57A3 LYS 79 H -0.02 0.60 -0.23 -0.55 8.42 8.21 1r57A3 LYS 79 HA -0.30 0.01 0.30 -0.75 4.32 3.58 1r57A3 LYS 79 HB2 0.01 0.09 -0.14 -0.04 1.87 1.79 1r57A3 LYS 79 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 1r57A3 LYS 79 HG2 0.00 -0.06 0.00 -0.04 1.46 1.36 1r57A3 LYS 79 HG3 0.13 0.11 -0.03 -0.04 1.46 1.63 1r57A3 LYS 79 HD2 0.06 -0.02 -0.61 -0.04 1.69 1.07 1r57A3 LYS 79 HD3 0.17 0.00 -0.12 -0.04 1.68 1.69 1r57A3 LYS 79 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.95 1r57A3 LYS 79 HE3 0.08 -0.01 -0.08 -0.04 2.99 2.94 1r57A3 HIS 80 H 0.00 0.59 -0.25 -0.55 8.41 8.20 1r57A3 HIS 80 HA -0.09 0.05 0.29 -0.75 4.63 4.13 1r57A3 HIS 80 HB2 -0.05 0.04 0.11 -0.04 3.26 3.33 1r57A3 HIS 80 HB3 -0.12 0.06 0.05 -0.04 3.20 3.15 1r57A3 HIS 80 HD2 -0.05 -0.02 -0.05 -0.04 6.97 6.81 1r57A3 HIS 80 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 1r57A3 MET 81 H -0.24 0.26 -0.53 -0.55 8.47 7.42 1r57A3 MET 81 HA -0.33 0.11 0.70 -0.75 4.52 4.24 1r57A3 MET 81 HB2 -0.34 0.12 0.14 -0.04 2.15 2.02 1r57A3 MET 81 HB3 -0.35 -0.06 0.02 -0.04 2.03 1.60 1r57A3 MET 81 HG2 -0.34 -0.01 0.00 -0.04 2.63 2.24 1r57A3 MET 81 HG3 -0.52 0.23 0.03 -0.04 2.56 2.26 1r57A3 MET 81 HE3 -0.46 -0.01 -0.16 -0.04 2.10 1.44 1r57A3 LEU 82 H -0.34 0.46 -0.07 -0.55 8.37 7.87 1r57A3 LEU 82 HA -0.41 0.03 0.54 -0.75 4.35 3.76 1r57A3 LEU 82 HB2 -0.84 0.14 0.08 -0.04 1.64 0.98 1r57A3 LEU 82 HB3 -0.41 0.00 -0.00 -0.04 1.64 1.19 1r57A3 LEU 82 HG -0.31 0.24 0.03 -0.04 1.64 1.56 1r57A3 LEU 82 HD13 -0.33 -0.03 -0.14 -0.04 0.93 0.40 1r57A3 LEU 82 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 1r57A3 GLU 83 H -0.25 0.43 -0.20 -0.55 8.60 8.04 1r57A3 GLU 83 HA 0.07 0.05 0.28 -0.75 4.29 3.93 1r57A3 GLU 83 HB2 0.05 0.01 -0.00 -0.04 2.09 2.11 1r57A3 GLU 83 HB3 -0.06 0.01 0.04 -0.04 1.99 1.95 1r57A3 GLU 83 HG2 0.03 0.04 -0.09 -0.04 2.34 2.27 1r57A3 GLU 83 HG3 0.11 -0.03 -0.00 -0.04 2.34 2.37 1r57A3 LYS 84 H -0.24 0.09 -0.91 -0.55 8.42 6.81 1r57A3 LYS 84 HA -0.17 0.04 0.35 -0.75 4.32 3.78 1r57A3 LYS 84 HB2 -0.32 0.11 0.16 -0.04 1.87 1.78 1r57A3 LYS 84 HB3 -0.23 0.09 0.17 -0.04 1.79 1.77 1r57A3 LYS 84 HG2 -0.12 -0.04 -0.23 -0.04 1.46 1.03 1r57A3 LYS 84 HG3 -0.15 -0.02 0.02 -0.04 1.46 1.26 1r57A3 LYS 84 HD2 -0.16 -0.01 0.02 -0.04 1.69 1.50 1r57A3 LYS 84 HD3 -0.10 -0.05 -0.01 -0.04 1.68 1.48 1r57A3 LYS 84 HE2 -0.16 -0.01 0.01 -0.04 2.99 2.79 1r57A3 LYS 84 HE3 -0.24 0.08 0.06 -0.04 2.99 2.84 1r57A3 GLU 85 H -0.14 0.26 -0.03 -0.55 8.60 8.14 1r57A3 GLU 85 HA -0.02 0.22 0.84 -0.75 4.29 4.57 1r57A3 GLU 85 HB2 0.03 -0.11 0.07 -0.04 2.09 2.05 1r57A3 GLU 85 HB3 -0.05 0.07 -0.01 -0.04 1.99 1.96 1r57A3 GLU 85 HG2 -0.22 0.16 0.13 -0.04 2.34 2.37 1r57A3 GLU 85 HG3 0.13 -0.16 -0.00 -0.04 2.34 2.27 1r57A3 ASP 86 H 0.03 0.21 0.18 -0.55 8.40 8.27 1r57A3 ASP 86 HA 0.06 0.19 0.42 -0.75 4.63 4.54 1r57A3 ASP 86 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 1r57A3 ASP 86 HB3 0.03 0.02 0.13 -0.04 2.70 2.84 1r57A3 SER 87 H 0.11 0.05 -0.44 -0.55 8.46 7.63 1r57A3 SER 87 HA 0.02 0.12 0.49 -0.75 4.49 4.37 1r57A3 SER 87 HB2 0.08 -0.01 0.07 -0.04 3.95 4.05 1r57A3 SER 87 HB3 0.32 0.02 -0.01 -0.04 3.93 4.21 1r57A3 TYR 88 H 0.29 0.38 -0.34 -0.55 8.29 8.07 1r57A3 TYR 88 HA 0.01 0.17 0.80 -0.75 4.56 4.79 1r57A3 TYR 88 HB2 -0.02 0.29 0.14 -0.04 3.06 3.44 1r57A3 TYR 88 HB3 0.00 -0.08 0.17 -0.04 2.98 3.04 1r57A3 TYR 88 HD2 -0.04 -0.10 -0.11 -0.04 7.15 6.86 1r57A3 TYR 88 HE2 -0.05 -0.03 -0.11 -0.04 6.85 6.63 1r57A3 GLN 89 H 0.10 0.35 -0.38 -0.55 8.47 8.00 1r57A3 GLN 89 HA 0.15 0.14 0.30 -0.75 4.36 4.19 1r57A3 GLN 89 HB2 0.07 -0.04 0.12 -0.04 2.15 2.26 1r57A3 GLN 89 HB3 0.05 0.14 0.17 -0.04 2.02 2.34 1r57A3 GLN 89 HG2 0.03 -0.04 0.04 -0.04 2.40 2.38 1r57A3 GLN 89 HG3 0.03 0.01 -0.02 -0.04 2.39 2.37 1r57A3 GLN 89 HE21 0.02 -0.09 0.05 -0.04 6.97 6.91 1r57A3 GLN 89 HE22 0.03 0.39 0.17 -0.04 7.69 8.24 1r57A3 ASP 90 H 0.04 0.08 -0.25 -0.55 8.40 7.72 1r57A3 ASP 90 HA 0.01 0.19 0.69 -0.75 4.63 4.76 1r57A3 ASP 90 HB2 -0.00 0.02 0.07 -0.04 2.71 2.76 1r57A3 ASP 90 HB3 0.00 -0.02 0.03 -0.04 2.70 2.67 1r57A3 VAL 91 H 0.05 -0.01 -0.31 -0.55 8.24 7.43 1r57A3 VAL 91 HA 0.01 0.28 0.82 -0.75 4.13 4.49 1r57A3 VAL 91 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 1r57A3 VAL 91 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 1r57A3 VAL 91 HG23 0.03 -0.03 0.03 -0.04 0.95 0.94 1r57A3 TYR 92 H 0.18 0.41 0.10 -0.55 8.29 8.43 1r57A3 TYR 92 HA 0.02 0.14 0.85 -0.75 4.56 4.82 1r57A3 TYR 92 HB2 0.06 -0.11 0.04 -0.04 3.06 3.01 1r57A3 TYR 92 HB3 0.06 0.21 0.08 -0.04 2.98 3.29 1r57A3 TYR 92 HD2 0.03 0.08 -0.23 -0.04 7.15 6.98 1r57A3 TYR 92 HE2 0.03 -0.15 -0.09 -0.04 6.85 6.60 1r57A3 LEU 93 H -0.46 0.48 0.21 -0.55 8.37 8.05 1r57A3 LEU 93 HA -0.23 0.16 0.60 -0.75 4.35 4.12 1r57A3 LEU 93 HB2 -0.30 -0.02 0.23 -0.04 1.64 1.52 1r57A3 LEU 93 HB3 -0.19 -0.03 0.11 -0.04 1.64 1.48 1r57A3 LEU 93 HG -0.09 0.06 -0.05 -0.04 1.64 1.51 1r57A3 LEU 93 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.71 1r57A3 LEU 93 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.74 1r57A3 GLY 94 H -0.21 0.52 0.01 -0.55 8.43 8.20 1r57A3 GLY 94 HA2 -0.14 0.11 0.58 -0.51 4.01 4.06 1r57A3 GLY 94 HA3 0.06 0.06 0.24 -0.51 4.01 3.86 1r57A3 LEU 95 H -0.08 0.34 -0.25 -0.55 8.37 7.83 1r57A3 LEU 95 HA 0.01 0.18 0.89 -0.75 4.35 4.67 1r57A3 LEU 95 HB2 -0.02 0.03 -0.12 -0.04 1.64 1.49 1r57A3 LEU 95 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.61 1r57A3 LEU 95 HG 0.03 0.05 -0.27 -0.04 1.64 1.41 1r57A3 LEU 95 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1r57A3 LEU 95 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1r57A3 GLU 96 H 0.04 0.19 -0.01 -0.55 8.60 8.26 1r57A3 GLU 96 HA 0.03 0.04 0.48 -0.75 4.29 4.09 1r57A3 GLU 96 HB2 0.04 0.03 0.03 -0.04 2.09 2.16 1r57A3 GLU 96 HB3 0.06 -0.00 0.06 -0.04 1.99 2.06 1r57A3 GLU 96 HG2 -0.05 0.01 -0.59 -0.04 2.34 1.67 1r57A3 GLU 96 HG3 -0.13 -0.01 -0.06 -0.04 2.34 2.11 1r57A3 HIS 97 H -0.02 0.15 0.14 -0.55 8.41 8.14 1r57A3 HIS 97 HA 0.05 0.07 0.70 -0.75 4.63 4.69 1r57A3 HIS 97 HB2 0.01 0.01 0.08 -0.04 3.26 3.33 1r57A3 HIS 97 HB3 0.03 0.05 0.13 -0.04 3.20 3.37 1r57A3 HIS 97 HD2 0.09 0.02 0.03 -0.04 6.97 7.06 1r57A3 HIS 97 HE1 0.04 0.00 0.04 -0.04 7.75 7.79 1r57A3 HIS 98 H 0.16 0.30 0.18 -0.55 8.41 8.52 1r57A3 HIS 98 HA 0.02 0.20 0.71 -0.75 4.63 4.81 1r57A3 HIS 98 HB2 0.00 0.04 -0.10 -0.04 3.26 3.16 1r57A3 HIS 98 HB3 0.03 0.01 0.01 -0.04 3.20 3.21 1r57A3 HIS 98 HD2 0.02 -0.01 0.13 -0.04 6.97 7.06 1r57A3 HIS 98 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 1r57A3 HIS 99 H 0.14 0.02 -0.17 -0.55 8.41 7.86 1r57A3 HIS 99 HA 0.05 0.13 0.50 -0.75 4.63 4.55 1r57A3 HIS 99 HB2 0.00 -0.01 0.09 -0.04 3.26 3.31 1r57A3 HIS 99 HB3 -0.08 -0.01 0.18 -0.04 3.20 3.24 1r57A3 HIS 99 HD2 -0.07 -0.01 0.01 -0.04 6.97 6.86 1r57A3 HIS 99 HE1 0.03 -0.00 -0.05 -0.04 7.75 7.68 1r57A3 HIS 100 H 0.01 0.57 0.27 -0.55 8.41 8.72 1r57A3 HIS 100 HA -0.13 0.06 0.34 -0.75 4.63 4.15 1r57A3 HIS 100 HB2 -0.00 0.02 -0.13 -0.04 3.26 3.11 1r57A3 HIS 100 HB3 0.03 -0.02 -0.08 -0.04 3.20 3.09 1r57A3 HIS 100 HD2 0.06 0.00 -0.18 -0.04 6.97 6.80 1r57A3 HIS 100 HE1 0.03 -0.04 0.02 -0.04 7.75 7.71 1r57A3 HIS 101 H 0.17 0.20 0.07 -0.55 8.41 8.30 1r57A3 HIS 101 HA -0.01 0.22 1.04 -0.75 4.63 5.12 1r57A3 HIS 101 HB2 -0.05 0.00 -0.09 -0.04 3.26 3.09 1r57A3 HIS 101 HB3 -0.00 -0.01 0.11 -0.04 3.20 3.26 1r57A3 HIS 101 HD2 0.00 -0.05 -0.28 -0.04 6.97 6.60 1r57A3 HIS 101 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.70 1r57A3 HIS 102 H -0.31 0.32 0.03 -0.55 8.41 7.90 1r57A3 HIS 102 HA 0.05 0.20 0.38 -0.75 4.63 4.51 1r57A3 HIS 102 HB2 -0.02 0.02 0.07 -0.04 3.26 3.29 1r57A3 HIS 102 HB3 -0.02 0.05 -0.17 -0.04 3.20 3.01 1r57A3 HIS 102 HD2 -0.03 0.00 0.02 -0.04 6.97 6.91 1r57A3 HIS 102 HE1 -0.05 0.02 -0.03 -0.04 7.75 7.65