============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 34 0.840 -25.140 -52.073 -1.314 -99.200 -91.000 HIS 65 0.900 -23.269 -60.989 7.780 -99.200 -91.000 TYR 97 0.840 -1.641 -48.046 9.832 -99.200 -91.000 HIS 98 0.900 0.561 -40.092 6.372 -99.200 -91.000 PHE 105 1.000 8.182 -47.566 24.150 -99.200 -91.000 TYR 107 0.840 7.407 -51.948 17.987 -99.200 -91.000 TYR 109 0.840 7.426 -42.243 10.929 -99.200 -91.000 PHE 119 1.000 -0.366 -53.783 8.042 -99.200 -91.000 PHE 151 1.000 -7.406 -33.329 1.221 -99.200 -91.000 HIS 163 0.900 13.372 -37.104 6.586 -99.200 -91.000 PHE 165 1.000 6.620 -44.007 5.567 -99.200 -91.000 HIS 180 0.900 -3.471 -53.060 11.502 -99.200 -91.000 HIS 183 0.900 -0.750 -58.908 8.898 -99.200 -91.000 PHE 185 1.000 -11.309 -60.497 10.142 -99.200 -91.000 PHE 189 1.000 -3.528 -55.748 1.209 -99.200 -91.000 PHE 203 1.000 -15.564 -33.340 -7.898 -99.200 -91.000 PHE 206 1.000 -9.738 -38.445 -10.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jysA1 MET 1 HA 0.01 -0.08 0.24 -0.75 4.52 3.93 1jysA1 MET 1 HB2 0.00 -0.01 0.05 -0.04 2.15 2.16 1jysA1 MET 1 HB3 0.00 -0.02 0.03 -0.04 2.03 2.01 1jysA1 MET 1 HG2 0.01 -0.02 -0.43 -0.04 2.63 2.14 1jysA1 MET 1 HG3 0.01 -0.06 -0.06 -0.04 2.56 2.40 1jysA1 MET 1 HE3 0.01 -0.03 -0.07 -0.04 2.10 1.97 1jysA1 LYS 2 H 0.01 0.10 0.16 -0.55 8.42 8.14 1jysA1 LYS 2 HA 0.01 0.36 0.95 -0.75 4.32 4.89 1jysA1 LYS 2 HB2 0.01 0.04 -0.04 -0.04 1.87 1.83 1jysA1 LYS 2 HB3 0.01 -0.06 0.14 -0.04 1.79 1.84 1jysA1 LYS 2 HG2 0.01 -0.08 -0.45 -0.04 1.46 0.90 1jysA1 LYS 2 HG3 0.01 -0.03 -0.29 -0.04 1.46 1.11 1jysA1 LYS 2 HD2 0.01 0.22 -0.26 -0.04 1.69 1.62 1jysA1 LYS 2 HD3 0.01 -0.09 -0.23 -0.04 1.68 1.33 1jysA1 LYS 2 HE2 0.01 -0.09 -0.08 -0.04 2.99 2.79 1jysA1 LYS 2 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.88 1jysA1 ILE 3 H 0.01 0.66 0.25 -0.55 8.25 8.61 1jysA1 ILE 3 HA 0.01 0.09 0.98 -0.75 4.18 4.50 1jysA1 ILE 3 HB 0.01 0.02 0.08 -0.04 1.89 1.96 1jysA1 ILE 3 HG12 0.01 -0.03 -0.20 -0.04 1.49 1.22 1jysA1 ILE 3 HG13 0.01 0.02 -0.31 -0.04 1.21 0.89 1jysA1 ILE 3 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.63 1jysA1 ILE 3 HD13 0.01 0.00 -0.11 -0.04 0.88 0.73 1jysA1 GLY 4 H 0.01 0.70 0.37 -0.55 8.43 8.96 1jysA1 GLY 4 HA2 -0.00 0.17 0.86 -0.51 4.01 4.53 1jysA1 GLY 4 HA3 -0.01 0.01 0.37 -0.51 4.01 3.86 1jysA1 ILE 5 H 0.01 0.83 0.45 -0.55 8.25 8.99 1jysA1 ILE 5 HA 0.01 0.26 1.05 -0.75 4.18 4.75 1jysA1 ILE 5 HB 0.02 -0.06 0.15 -0.04 1.89 1.96 1jysA1 ILE 5 HG12 0.01 0.01 -0.17 -0.04 1.49 1.31 1jysA1 ILE 5 HG13 0.01 0.07 -0.51 -0.04 1.21 0.74 1jysA1 ILE 5 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.73 1jysA1 ILE 5 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 1jysA1 ILE 6 H 0.01 0.64 0.33 -0.55 8.25 8.69 1jysA1 ILE 6 HA 0.00 0.34 1.04 -0.75 4.18 4.81 1jysA1 ILE 6 HB -0.01 -0.07 0.15 -0.04 1.89 1.92 1jysA1 ILE 6 HG12 -0.03 0.09 -0.16 -0.04 1.49 1.35 1jysA1 ILE 6 HG13 -0.02 -0.01 -0.35 -0.04 1.21 0.80 1jysA1 ILE 6 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.70 1jysA1 ILE 6 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 1jysA1 GLY 7 H 0.02 0.60 0.30 -0.55 8.43 8.80 1jysA1 GLY 7 HA2 0.02 0.22 1.11 -0.51 4.01 4.84 1jysA1 GLY 7 HA3 0.02 0.01 0.29 -0.51 4.01 3.81 1jysA1 ALA 8 H 0.02 0.47 0.27 -0.55 8.40 8.61 1jysA1 ALA 8 HA 0.02 0.18 0.78 -0.75 4.34 4.57 1jysA1 ALA 8 HB3 0.03 -0.02 0.19 -0.04 1.41 1.57 1jysA1 MET 9 H 0.02 0.09 -0.06 -0.55 8.47 7.97 1jysA1 MET 9 HA 0.02 0.17 0.79 -0.75 4.52 4.74 1jysA1 MET 9 HB2 -0.01 0.03 0.15 -0.04 2.15 2.27 1jysA1 MET 9 HB3 -0.02 -0.04 0.06 -0.04 2.03 1.99 1jysA1 MET 9 HG2 0.02 0.06 -0.04 -0.04 2.63 2.63 1jysA1 MET 9 HG3 0.02 -0.11 -0.06 -0.04 2.56 2.37 1jysA1 MET 9 HE3 -0.03 0.03 -0.09 -0.04 2.10 1.97 1jysA1 GLU 10 H 0.02 0.28 0.17 -0.55 8.60 8.53 1jysA1 GLU 10 HA 0.02 0.12 0.31 -0.75 4.29 3.98 1jysA1 GLU 10 HB2 0.03 0.10 0.13 -0.04 2.09 2.30 1jysA1 GLU 10 HB3 0.03 -0.05 0.13 -0.04 1.99 2.05 1jysA1 GLU 10 HG2 0.02 0.01 -0.14 -0.04 2.34 2.19 1jysA1 GLU 10 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 1jysA1 GLU 11 H -0.00 0.08 -0.19 -0.55 8.60 7.94 1jysA1 GLU 11 HA -0.01 0.13 0.40 -0.75 4.29 4.05 1jysA1 GLU 11 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 1jysA1 GLU 11 HB3 -0.04 -0.02 -0.01 -0.04 1.99 1.88 1jysA1 GLU 11 HG2 -0.03 0.03 -0.10 -0.04 2.34 2.19 1jysA1 GLU 11 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1jysA1 GLU 12 H -0.02 0.10 -0.30 -0.55 8.60 7.83 1jysA1 GLU 12 HA -0.03 0.16 0.45 -0.75 4.29 4.12 1jysA1 GLU 12 HB2 -0.03 0.03 0.15 -0.04 2.09 2.21 1jysA1 GLU 12 HB3 -0.01 0.05 0.13 -0.04 1.99 2.11 1jysA1 GLU 12 HG2 -0.01 0.03 -0.35 -0.04 2.34 1.97 1jysA1 GLU 12 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.28 1jysA1 VAL 13 H -0.00 0.38 -0.16 -0.55 8.24 7.90 1jysA1 VAL 13 HA 0.01 0.05 0.32 -0.75 4.13 3.76 1jysA1 VAL 13 HB 0.02 0.08 0.06 -0.04 2.12 2.24 1jysA1 VAL 13 HG13 0.09 0.00 -0.17 -0.04 0.97 0.85 1jysA1 VAL 13 HG23 0.03 0.01 -0.10 -0.04 0.95 0.86 1jysA1 THR 14 H -0.02 0.44 -0.24 -0.55 8.28 7.90 1jysA1 THR 14 HA -0.10 0.05 0.41 -0.75 4.39 4.00 1jysA1 THR 14 HB -0.03 0.04 0.13 -0.04 4.32 4.42 1jysA1 THR 14 HG23 -0.05 0.00 -0.13 -0.04 1.22 1.00 1jysA1 LEU 15 H -0.04 0.53 -0.11 -0.55 8.37 8.21 1jysA1 LEU 15 HA -0.04 0.02 0.37 -0.75 4.35 3.95 1jysA1 LEU 15 HB2 -0.03 0.06 0.19 -0.04 1.64 1.82 1jysA1 LEU 15 HB3 -0.03 -0.00 -0.02 -0.04 1.64 1.54 1jysA1 LEU 15 HG -0.03 0.08 0.08 -0.04 1.64 1.73 1jysA1 LEU 15 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.75 1jysA1 LEU 15 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 1jysA1 LEU 16 H -0.03 0.52 -0.21 -0.55 8.37 8.10 1jysA1 LEU 16 HA -0.03 0.06 0.41 -0.75 4.35 4.04 1jysA1 LEU 16 HB2 -0.01 0.03 0.07 -0.04 1.64 1.68 1jysA1 LEU 16 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 1jysA1 LEU 16 HG -0.02 0.05 0.04 -0.04 1.64 1.67 1jysA1 LEU 16 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 1jysA1 LEU 16 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 1jysA1 ARG 17 H -0.09 0.59 -0.15 -0.55 8.46 8.25 1jysA1 ARG 17 HA -0.13 0.00 0.34 -0.75 4.34 3.80 1jysA1 ARG 17 HB2 -0.37 0.03 0.10 -0.04 1.90 1.62 1jysA1 ARG 17 HB3 -0.24 0.04 0.17 -0.04 1.80 1.72 1jysA1 ARG 17 HG2 -0.34 0.03 -0.22 -0.04 1.67 1.10 1jysA1 ARG 17 HG3 -1.05 -0.04 -0.03 -0.04 1.67 0.51 1jysA1 ARG 17 HD2 -0.54 -0.02 -0.09 -0.04 3.22 2.52 1jysA1 ARG 17 HD3 -0.80 -0.05 -0.08 -0.04 3.22 2.25 1jysA1 ASP 18 H -0.09 0.57 -0.20 -0.55 8.40 8.14 1jysA1 ASP 18 HA -0.07 0.02 0.40 -0.75 4.63 4.23 1jysA1 ASP 18 HB2 -0.05 0.13 0.08 -0.04 2.71 2.82 1jysA1 ASP 18 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.59 1jysA1 LYS 19 H -0.04 0.30 -0.59 -0.55 8.42 7.53 1jysA1 LYS 19 HA -0.02 0.09 0.70 -0.75 4.32 4.33 1jysA1 LYS 19 HB2 -0.02 0.12 0.11 -0.04 1.87 2.03 1jysA1 LYS 19 HB3 -0.02 -0.12 0.08 -0.04 1.79 1.70 1jysA1 LYS 19 HG2 -0.02 -0.05 0.00 -0.04 1.46 1.35 1jysA1 LYS 19 HG3 -0.03 0.09 -0.05 -0.04 1.46 1.44 1jysA1 LYS 19 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 1jysA1 LYS 19 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1jysA1 LYS 19 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1jysA1 LYS 19 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1jysA1 ILE 20 H -0.04 0.35 -0.26 -0.55 8.25 7.76 1jysA1 ILE 20 HA -0.00 0.11 0.47 -0.75 4.18 4.00 1jysA1 ILE 20 HB -0.02 0.12 0.06 -0.04 1.89 2.01 1jysA1 ILE 20 HG12 0.01 -0.05 -0.28 -0.04 1.49 1.13 1jysA1 ILE 20 HG13 -0.02 0.23 -0.06 -0.04 1.21 1.33 1jysA1 ILE 20 HG23 0.02 -0.04 -0.47 -0.04 0.93 0.40 1jysA1 ILE 20 HD13 0.04 -0.04 -0.25 -0.04 0.88 0.59 1jysA1 GLU 21 H 0.00 0.67 0.39 -0.55 8.60 9.12 1jysA1 GLU 21 HA -0.00 0.12 0.76 -0.75 4.29 4.41 1jysA1 GLU 21 HB2 0.00 -0.03 0.18 -0.04 2.09 2.20 1jysA1 GLU 21 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 1jysA1 GLU 21 HG2 -0.00 0.13 0.06 -0.04 2.34 2.49 1jysA1 GLU 21 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 1jysA1 ASN 22 H 0.00 0.13 0.18 -0.55 8.53 8.30 1jysA1 ASN 22 HA 0.01 0.01 0.33 -0.75 4.76 4.36 1jysA1 ASN 22 HB2 0.01 0.10 -0.01 -0.04 2.88 2.94 1jysA1 ASN 22 HB3 0.01 0.02 0.20 -0.04 2.79 2.97 1jysA1 ASN 22 HD21 0.00 0.00 -0.04 -0.04 7.03 6.95 1jysA1 ASN 22 HD22 0.01 0.02 -0.11 -0.04 7.74 7.62 1jysA1 ARG 23 H 0.01 0.03 -0.22 -0.55 8.46 7.72 1jysA1 ARG 23 HA 0.03 0.35 0.43 -0.75 4.34 4.41 1jysA1 ARG 23 HB2 0.00 0.16 -0.06 -0.04 1.90 1.97 1jysA1 ARG 23 HB3 0.01 -0.10 0.01 -0.04 1.80 1.68 1jysA1 ARG 23 HG2 0.10 0.07 -0.08 -0.04 1.67 1.71 1jysA1 ARG 23 HG3 0.03 0.02 -0.06 -0.04 1.67 1.61 1jysA1 ARG 23 HD2 0.05 -0.09 -0.21 -0.04 3.22 2.93 1jysA1 ARG 23 HD3 -0.08 -0.07 -0.11 -0.04 3.22 2.93 1jysA1 GLN 24 H 0.06 0.58 0.44 -0.55 8.47 9.00 1jysA1 GLN 24 HA 0.04 0.11 0.86 -0.75 4.36 4.61 1jysA1 GLN 24 HB2 0.03 -0.06 0.08 -0.04 2.15 2.16 1jysA1 GLN 24 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 1jysA1 GLN 24 HG2 0.03 0.26 -0.10 -0.04 2.40 2.54 1jysA1 GLN 24 HG3 0.02 -0.04 -0.04 -0.04 2.39 2.30 1jysA1 GLN 24 HE21 0.02 -0.10 -0.10 -0.04 6.97 6.74 1jysA1 GLN 24 HE22 0.02 0.16 -0.46 -0.04 7.69 7.37 1jysA1 THR 25 H 0.03 0.19 0.16 -0.55 8.28 8.12 1jysA1 THR 25 HA -0.00 0.34 1.13 -0.75 4.39 5.10 1jysA1 THR 25 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 1jysA1 THR 25 HG23 -0.05 -0.02 -0.21 -0.04 1.22 0.90 1jysA1 ILE 26 H -0.17 0.82 0.35 -0.55 8.25 8.70 1jysA1 ILE 26 HA -0.10 0.13 0.88 -0.75 4.18 4.34 1jysA1 ILE 26 HB -0.24 -0.05 0.14 -0.04 1.89 1.70 1jysA1 ILE 26 HG12 -0.07 0.02 -0.13 -0.04 1.49 1.27 1jysA1 ILE 26 HG13 -0.08 -0.01 -0.25 -0.04 1.21 0.83 1jysA1 ILE 26 HG23 -0.45 -0.00 -0.16 -0.04 0.93 0.28 1jysA1 ILE 26 HD13 -0.12 0.01 -0.12 -0.04 0.88 0.61 1jysA1 SER 27 H -0.09 0.21 0.14 -0.55 8.46 8.18 1jysA1 SER 27 HA -0.11 0.43 1.21 -0.75 4.49 5.26 1jysA1 SER 27 HB2 -0.06 -0.01 -0.04 -0.04 3.95 3.80 1jysA1 SER 27 HB3 -0.05 -0.03 0.15 -0.04 3.93 3.97 1jysA1 LEU 28 H -0.10 0.59 0.23 -0.55 8.37 8.54 1jysA1 LEU 28 HA -0.05 0.14 0.88 -0.75 4.35 4.57 1jysA1 LEU 28 HB2 -0.09 0.01 -0.07 -0.04 1.64 1.44 1jysA1 LEU 28 HB3 -0.05 0.00 -0.01 -0.04 1.64 1.55 1jysA1 LEU 28 HG -0.19 -0.09 -0.53 -0.04 1.64 0.78 1jysA1 LEU 28 HD13 -0.21 0.02 -0.12 -0.04 0.93 0.57 1jysA1 LEU 28 HD23 -0.04 0.08 -0.05 -0.04 0.89 0.83 1jysA1 GLY 29 H -0.03 0.20 0.13 -0.55 8.43 8.18 1jysA1 GLY 29 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 1jysA1 GLY 29 HA3 -0.03 0.08 0.35 -0.51 4.01 3.90 1jysA1 GLY 30 H -0.03 0.04 -0.42 -0.55 8.43 7.47 1jysA1 GLY 30 HA2 -0.03 -0.01 0.21 -0.51 4.01 3.67 1jysA1 GLY 30 HA3 -0.02 0.07 0.45 -0.51 4.01 3.99 1jysA1 CYS 31 H -0.06 0.59 -0.19 -0.55 8.50 8.29 1jysA1 CYS 31 HA -0.06 0.15 0.91 -0.75 4.58 4.83 1jysA1 CYS 31 HB2 -0.08 0.06 0.00 -0.04 2.97 2.91 1jysA1 CYS 31 HB3 -0.08 -0.02 0.03 -0.04 2.97 2.86 1jysA1 GLU 32 H -0.12 0.18 0.18 -0.55 8.60 8.30 1jysA1 GLU 32 HA -0.20 0.35 1.10 -0.75 4.29 4.78 1jysA1 GLU 32 HB2 -0.17 -0.07 0.13 -0.04 2.09 1.94 1jysA1 GLU 32 HB3 -0.39 0.04 -0.06 -0.04 1.99 1.54 1jysA1 GLU 32 HG2 -0.08 0.06 -0.19 -0.04 2.34 2.08 1jysA1 GLU 32 HG3 -0.04 -0.03 -0.16 -0.04 2.34 2.06 1jysA1 ILE 33 H -0.30 0.76 0.36 -0.55 8.25 8.52 1jysA1 ILE 33 HA -0.34 0.32 1.12 -0.75 4.18 4.53 1jysA1 ILE 33 HB -0.21 -0.05 0.08 -0.04 1.89 1.66 1jysA1 ILE 33 HG12 -0.15 0.02 -0.18 -0.04 1.49 1.14 1jysA1 ILE 33 HG13 -0.19 -0.07 -0.29 -0.04 1.21 0.62 1jysA1 ILE 33 HG23 -0.10 0.02 -0.19 -0.04 0.93 0.62 1jysA1 ILE 33 HD13 -0.15 -0.00 -0.20 -0.04 0.88 0.49 1jysA1 TYR 34 H -0.17 0.64 0.38 -0.55 8.29 8.59 1jysA1 TYR 34 HA -0.02 0.36 1.10 -0.75 4.56 5.25 1jysA1 TYR 34 HB2 -0.01 -0.09 0.14 -0.04 3.06 3.05 1jysA1 TYR 34 HB3 -0.01 0.08 0.05 -0.04 2.98 3.05 1jysA1 TYR 34 HD2 -0.02 0.03 -0.08 -0.04 7.15 7.05 1jysA1 TYR 34 HE2 -0.02 -0.06 -0.09 -0.04 6.85 6.64 1jysA1 THR 35 H 0.07 0.55 0.41 -0.55 8.28 8.76 1jysA1 THR 35 HA 0.04 0.36 1.12 -0.75 4.39 5.16 1jysA1 THR 35 HB 0.03 0.07 0.17 -0.04 4.32 4.55 1jysA1 THR 35 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 1jysA1 GLY 36 H 0.03 0.47 0.37 -0.55 8.43 8.75 1jysA1 GLY 36 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1jysA1 GLY 36 HA3 0.02 0.22 0.55 -0.51 4.01 4.30 1jysA1 GLN 37 H 0.01 0.49 0.21 -0.55 8.47 8.63 1jysA1 GLN 37 HA 0.01 0.43 1.01 -0.75 4.36 5.05 1jysA1 GLN 37 HB2 0.00 -0.08 -0.00 -0.04 2.15 2.03 1jysA1 GLN 37 HB3 0.00 -0.12 -0.34 -0.04 2.02 1.53 1jysA1 GLN 37 HG2 0.01 0.07 -0.22 -0.04 2.40 2.22 1jysA1 GLN 37 HG3 0.01 0.08 -0.42 -0.04 2.39 2.02 1jysA1 GLN 37 HE21 0.01 0.06 -0.05 -0.04 6.97 6.95 1jysA1 GLN 37 HE22 0.01 0.05 -0.23 -0.04 7.69 7.48 1jysA1 LEU 38 H 0.01 0.87 0.17 -0.55 8.37 8.87 1jysA1 LEU 38 HA -0.00 0.19 0.78 -0.75 4.35 4.56 1jysA1 LEU 38 HB2 0.00 -0.00 -0.08 -0.04 1.64 1.53 1jysA1 LEU 38 HB3 0.00 0.06 0.11 -0.04 1.64 1.77 1jysA1 LEU 38 HG -0.00 0.01 -0.16 -0.04 1.64 1.45 1jysA1 LEU 38 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1jysA1 LEU 38 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.73 1jysA1 ASN 39 H -0.00 0.26 0.06 -0.55 8.53 8.30 1jysA1 ASN 39 HA -0.00 0.02 0.32 -0.75 4.76 4.34 1jysA1 ASN 39 HB2 -0.00 0.19 -0.07 -0.04 2.88 2.96 1jysA1 ASN 39 HB3 -0.00 0.01 0.21 -0.04 2.79 2.96 1jysA1 ASN 39 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 1jysA1 ASN 39 HD22 -0.00 0.08 -0.14 -0.04 7.74 7.64 1jysA1 GLY 40 H 0.00 0.03 -0.40 -0.55 8.43 7.51 1jysA1 GLY 40 HA2 0.00 -0.04 0.22 -0.51 4.01 3.69 1jysA1 GLY 40 HA3 0.00 0.16 0.50 -0.51 4.01 4.16 1jysA1 THR 41 H 0.00 0.44 -0.51 -0.55 8.28 7.67 1jysA1 THR 41 HA 0.00 0.19 0.86 -0.75 4.39 4.69 1jysA1 THR 41 HB 0.00 -0.03 0.02 -0.04 4.32 4.27 1jysA1 THR 41 HG23 0.01 0.07 -0.07 -0.04 1.22 1.18 1jysA1 GLU 42 H 0.01 0.27 0.23 -0.55 8.60 8.56 1jysA1 GLU 42 HA 0.01 0.14 0.57 -0.75 4.29 4.26 1jysA1 GLU 42 HB2 0.01 0.11 0.23 -0.04 2.09 2.40 1jysA1 GLU 42 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 1jysA1 GLU 42 HG2 0.01 -0.00 0.10 -0.04 2.34 2.40 1jysA1 GLU 42 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1jysA1 VAL 43 H 0.02 0.64 0.49 -0.55 8.24 8.84 1jysA1 VAL 43 HA 0.01 0.21 0.93 -0.75 4.13 4.53 1jysA1 VAL 43 HB 0.02 -0.04 0.02 -0.04 2.12 2.08 1jysA1 VAL 43 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 1jysA1 VAL 43 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 1jysA1 ALA 44 H 0.01 0.51 0.25 -0.55 8.40 8.63 1jysA1 ALA 44 HA 0.02 0.26 0.84 -0.75 4.34 4.70 1jysA1 ALA 44 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.33 1jysA1 LEU 45 H 0.06 0.82 0.35 -0.55 8.37 9.05 1jysA1 LEU 45 HA 0.04 0.29 1.13 -0.75 4.35 5.06 1jysA1 LEU 45 HB2 0.07 0.01 -0.05 -0.04 1.64 1.63 1jysA1 LEU 45 HB3 0.20 0.03 0.15 -0.04 1.64 1.97 1jysA1 LEU 45 HG 0.21 -0.06 -0.25 -0.04 1.64 1.50 1jysA1 LEU 45 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 1jysA1 LEU 45 HD23 0.03 0.03 -0.10 -0.04 0.89 0.82 1jysA1 LEU 46 H 0.03 0.60 0.44 -0.55 8.37 8.89 1jysA1 LEU 46 HA -0.03 0.23 0.99 -0.75 4.35 4.78 1jysA1 LEU 46 HB2 -0.08 0.06 -0.12 -0.04 1.64 1.47 1jysA1 LEU 46 HB3 -0.03 -0.00 0.00 -0.04 1.64 1.56 1jysA1 LEU 46 HG -0.03 0.04 -0.56 -0.04 1.64 1.05 1jysA1 LEU 46 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.82 1jysA1 LEU 46 HD23 -0.06 -0.03 -0.22 -0.04 0.89 0.54 1jysA1 LYS 47 H 0.02 0.23 0.21 -0.55 8.42 8.33 1jysA1 LYS 47 HA 0.03 0.18 0.75 -0.75 4.32 4.53 1jysA1 LYS 47 HB2 0.07 -0.04 0.09 -0.04 1.87 1.96 1jysA1 LYS 47 HB3 0.04 -0.00 0.19 -0.04 1.79 1.97 1jysA1 LYS 47 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 1jysA1 LYS 47 HG3 0.02 0.16 -0.26 -0.04 1.46 1.34 1jysA1 LYS 47 HD2 0.03 0.18 0.09 -0.04 1.69 1.95 1jysA1 LYS 47 HD3 0.03 -0.12 -0.10 -0.04 1.68 1.46 1jysA1 LYS 47 HE2 0.03 -0.06 -0.07 -0.04 2.99 2.84 1jysA1 LYS 47 HE3 0.03 -0.06 0.00 -0.04 2.99 2.92 1jysA1 SER 48 H 0.01 0.52 0.14 -0.55 8.46 8.59 1jysA1 SER 48 HA -0.01 0.02 0.36 -0.75 4.49 4.11 1jysA1 SER 48 HB2 0.00 -0.02 -0.21 -0.04 3.95 3.69 1jysA1 SER 48 HB3 0.01 -0.08 -0.04 -0.04 3.93 3.78 1jysA1 GLY 49 H -0.01 0.07 0.08 -0.55 8.43 8.02 1jysA1 GLY 49 HA2 -0.00 0.16 0.52 -0.51 4.01 4.18 1jysA1 GLY 49 HA3 -0.01 0.04 0.07 -0.51 4.01 3.60 1jysA1 ILE 50 H 0.00 0.18 0.11 -0.55 8.25 7.99 1jysA1 ILE 50 HA 0.02 0.10 0.75 -0.75 4.18 4.30 1jysA1 ILE 50 HB 0.01 0.01 0.13 -0.04 1.89 2.00 1jysA1 ILE 50 HG12 0.01 0.01 0.01 -0.04 1.49 1.49 1jysA1 ILE 50 HG13 0.01 0.02 0.02 -0.04 1.21 1.22 1jysA1 ILE 50 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.82 1jysA1 ILE 50 HD13 0.03 0.03 -0.12 -0.04 0.88 0.78 1jysA1 GLY 51 H 0.03 0.10 0.03 -0.55 8.43 8.04 1jysA1 GLY 51 HA2 0.02 0.08 0.40 -0.51 4.01 4.01 1jysA1 GLY 51 HA3 0.01 0.16 0.69 -0.51 4.01 4.36 1jysA1 LYS 52 H 0.00 0.13 0.14 -0.55 8.42 8.15 1jysA1 LYS 52 HA 0.01 0.06 0.37 -0.75 4.32 4.00 1jysA1 LYS 52 HB2 -0.04 -0.00 0.14 -0.04 1.87 1.93 1jysA1 LYS 52 HB3 -0.01 0.10 -0.02 -0.04 1.79 1.81 1jysA1 LYS 52 HG2 0.14 -0.03 -0.08 -0.04 1.46 1.44 1jysA1 LYS 52 HG3 0.03 0.05 -0.02 -0.04 1.46 1.48 1jysA1 LYS 52 HD2 -0.03 -0.09 -0.06 -0.04 1.69 1.47 1jysA1 LYS 52 HD3 -0.07 -0.01 0.04 -0.04 1.68 1.60 1jysA1 LYS 52 HE2 -0.24 0.06 -0.03 -0.04 2.99 2.75 1jysA1 LYS 52 HE3 -0.42 0.02 -0.08 -0.04 2.99 2.48 1jysA1 VAL 53 H -0.02 0.11 -0.05 -0.55 8.24 7.74 1jysA1 VAL 53 HA -0.04 0.15 0.46 -0.75 4.13 3.95 1jysA1 VAL 53 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 1jysA1 VAL 53 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.80 1jysA1 VAL 53 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 1jysA1 ALA 54 H -0.01 0.16 -0.24 -0.55 8.40 7.75 1jysA1 ALA 54 HA -0.02 0.13 0.42 -0.75 4.34 4.12 1jysA1 ALA 54 HB3 -0.01 0.06 0.01 -0.04 1.41 1.42 1jysA1 ALA 55 H -0.02 0.45 -0.43 -0.55 8.40 7.85 1jysA1 ALA 55 HA -0.02 -0.08 0.45 -0.75 4.34 3.94 1jysA1 ALA 55 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.36 1jysA1 ALA 56 H -0.03 0.44 -0.24 -0.55 8.40 8.02 1jysA1 ALA 56 HA -0.06 0.04 0.33 -0.75 4.34 3.89 1jysA1 ALA 56 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 1jysA1 LEU 57 H -0.03 0.47 -0.25 -0.55 8.37 8.02 1jysA1 LEU 57 HA -0.02 0.04 0.37 -0.75 4.35 3.98 1jysA1 LEU 57 HB2 -0.02 0.07 0.13 -0.04 1.64 1.78 1jysA1 LEU 57 HB3 -0.03 0.07 0.16 -0.04 1.64 1.79 1jysA1 LEU 57 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 1jysA1 LEU 57 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1jysA1 LEU 57 HD23 -0.03 -0.00 -0.21 -0.04 0.89 0.61 1jysA1 GLY 58 H -0.04 0.42 -0.13 -0.55 8.43 8.14 1jysA1 GLY 58 HA2 -0.05 0.06 0.35 -0.51 4.01 3.85 1jysA1 GLY 58 HA3 -0.05 0.05 0.27 -0.51 4.01 3.77 1jysA1 ALA 59 H -0.06 0.52 -0.21 -0.55 8.40 8.10 1jysA1 ALA 59 HA -0.09 0.01 0.33 -0.75 4.34 3.83 1jysA1 ALA 59 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1jysA1 THR 60 H -0.06 0.57 -0.27 -0.55 8.28 7.97 1jysA1 THR 60 HA -0.17 0.05 0.37 -0.75 4.39 3.88 1jysA1 THR 60 HB 0.00 0.10 0.13 -0.04 4.32 4.51 1jysA1 THR 60 HG23 0.18 -0.02 -0.11 -0.04 1.22 1.23 1jysA1 LEU 61 H -0.05 0.49 -0.16 -0.55 8.37 8.10 1jysA1 LEU 61 HA -0.01 0.01 0.36 -0.75 4.35 3.96 1jysA1 LEU 61 HB2 -0.06 0.13 0.11 -0.04 1.64 1.77 1jysA1 LEU 61 HB3 -0.06 -0.05 -0.09 -0.04 1.64 1.39 1jysA1 LEU 61 HG -0.02 0.13 0.01 -0.04 1.64 1.71 1jysA1 LEU 61 HD13 -0.05 -0.04 -0.22 -0.04 0.93 0.58 1jysA1 LEU 61 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 1jysA1 LEU 62 H -0.10 0.54 -0.20 -0.55 8.37 8.07 1jysA1 LEU 62 HA -0.06 0.00 0.32 -0.75 4.35 3.86 1jysA1 LEU 62 HB2 -0.08 0.00 -0.01 -0.04 1.64 1.51 1jysA1 LEU 62 HB3 -0.10 0.06 0.05 -0.04 1.64 1.61 1jysA1 LEU 62 HG -0.05 -0.03 -0.11 -0.04 1.64 1.40 1jysA1 LEU 62 HD13 -0.05 0.00 -0.19 -0.04 0.93 0.65 1jysA1 LEU 62 HD23 -0.07 0.00 -0.37 -0.04 0.89 0.41 1jysA1 LEU 63 H -0.25 0.64 -0.10 -0.55 8.37 8.11 1jysA1 LEU 63 HA -0.21 0.04 0.37 -0.75 4.35 3.80 1jysA1 LEU 63 HB2 -0.99 0.04 0.10 -0.04 1.64 0.75 1jysA1 LEU 63 HB3 -1.05 0.04 -0.05 -0.04 1.64 0.54 1jysA1 LEU 63 HG -0.27 -0.02 -0.01 -0.04 1.64 1.30 1jysA1 LEU 63 HD13 -0.34 -0.03 -0.21 -0.04 0.93 0.31 1jysA1 LEU 63 HD23 -0.15 0.00 -0.10 -0.04 0.89 0.61 1jysA1 GLU 64 H -0.20 0.49 -0.25 -0.55 8.60 8.09 1jysA1 GLU 64 HA 0.08 0.11 0.51 -0.75 4.29 4.23 1jysA1 GLU 64 HB2 0.21 -0.03 0.07 -0.04 2.09 2.30 1jysA1 GLU 64 HB3 0.05 0.04 0.11 -0.04 1.99 2.15 1jysA1 GLU 64 HG2 0.10 -0.08 -0.05 -0.04 2.34 2.27 1jysA1 GLU 64 HG3 0.06 0.01 -0.28 -0.04 2.34 2.09 1jysA1 HIS 65 H 0.07 0.56 -0.04 -0.55 8.41 8.46 1jysA1 HIS 65 HA -0.01 0.07 0.57 -0.75 4.63 4.50 1jysA1 HIS 65 HB2 -0.03 -0.06 0.08 -0.04 3.26 3.22 1jysA1 HIS 65 HB3 -0.05 0.04 0.06 -0.04 3.20 3.21 1jysA1 HIS 65 HD2 -0.03 0.06 -0.44 -0.04 6.97 6.52 1jysA1 HIS 65 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.61 1jysA1 CYS 66 H 0.04 0.54 -0.06 -0.55 8.50 8.48 1jysA1 CYS 66 HA 0.06 0.15 0.76 -0.75 4.58 4.79 1jysA1 CYS 66 HB2 0.00 0.12 -0.04 -0.04 2.97 3.01 1jysA1 CYS 66 HB3 0.02 -0.05 -0.06 -0.04 2.97 2.85 1jysA1 LYS 67 H -0.02 0.17 -0.30 -0.55 8.42 7.71 1jysA1 LYS 67 HA -0.02 0.21 0.40 -0.75 4.32 4.15 1jysA1 LYS 67 HB2 -0.00 -0.01 -0.17 -0.04 1.87 1.65 1jysA1 LYS 67 HB3 0.01 -0.05 0.10 -0.04 1.79 1.82 1jysA1 LYS 67 HG2 0.03 0.11 0.08 -0.04 1.46 1.64 1jysA1 LYS 67 HG3 -0.01 0.04 -0.30 -0.04 1.46 1.15 1jysA1 LYS 67 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.52 1jysA1 LYS 67 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.60 1jysA1 LYS 67 HE2 0.01 -0.13 0.01 -0.04 2.99 2.84 1jysA1 LYS 67 HE3 0.05 -0.01 0.05 -0.04 2.99 3.03 1jysA1 PRO 68 HA 0.00 0.09 0.47 -0.51 4.44 4.49 1jysA1 PRO 68 HB2 -0.00 0.01 0.06 -0.04 2.28 2.30 1jysA1 PRO 68 HB3 -0.01 -0.03 -0.20 -0.04 2.02 1.74 1jysA1 PRO 68 HG2 -0.03 0.03 -0.15 -0.04 2.03 1.84 1jysA1 PRO 68 HG3 -0.04 -0.09 -0.12 -0.04 2.03 1.74 1jysA1 PRO 68 HD2 -0.08 0.11 0.13 -0.04 3.68 3.80 1jysA1 PRO 68 HD3 -0.04 0.06 -0.26 -0.04 3.65 3.37 1jysA1 ASP 69 H 0.01 0.62 0.41 -0.55 8.40 8.89 1jysA1 ASP 69 HA 0.02 0.15 0.66 -0.75 4.63 4.71 1jysA1 ASP 69 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 1jysA1 ASP 69 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 1jysA1 VAL 70 H 0.01 0.22 0.20 -0.55 8.24 8.13 1jysA1 VAL 70 HA 0.04 0.32 0.75 -0.75 4.13 4.49 1jysA1 VAL 70 HB 0.02 -0.05 -0.03 -0.04 2.12 2.03 1jysA1 VAL 70 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.68 1jysA1 VAL 70 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 1jysA1 ILE 71 H 0.08 0.54 0.28 -0.55 8.25 8.60 1jysA1 ILE 71 HA 0.03 0.30 1.01 -0.75 4.18 4.76 1jysA1 ILE 71 HB 0.12 0.03 0.04 -0.04 1.89 2.04 1jysA1 ILE 71 HG12 0.01 0.07 -0.41 -0.04 1.49 1.12 1jysA1 ILE 71 HG13 -0.02 -0.03 -0.16 -0.04 1.21 0.96 1jysA1 ILE 71 HG23 0.03 -0.05 -0.32 -0.04 0.93 0.56 1jysA1 ILE 71 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.73 1jysA1 ILE 72 H 0.03 0.71 0.28 -0.55 8.25 8.72 1jysA1 ILE 72 HA 0.06 0.13 0.88 -0.75 4.18 4.50 1jysA1 ILE 72 HB 0.02 0.02 0.18 -0.04 1.89 2.07 1jysA1 ILE 72 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.36 1jysA1 ILE 72 HG13 0.02 -0.00 -0.30 -0.04 1.21 0.89 1jysA1 ILE 72 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 1jysA1 ILE 72 HD13 0.01 0.02 -0.15 -0.04 0.88 0.71 1jysA1 ASN 73 H 0.08 0.61 0.27 -0.55 8.53 8.95 1jysA1 ASN 73 HA 0.02 0.32 1.07 -0.75 4.76 5.42 1jysA1 ASN 73 HB2 0.02 0.01 -0.06 -0.04 2.88 2.81 1jysA1 ASN 73 HB3 0.07 -0.02 0.19 -0.04 2.79 2.99 1jysA1 ASN 73 HD21 0.00 -0.16 -0.11 -0.04 7.03 6.72 1jysA1 ASN 73 HD22 0.01 0.44 0.18 -0.04 7.74 8.33 1jysA1 THR 74 H 0.02 0.53 0.40 -0.55 8.28 8.69 1jysA1 THR 74 HA 0.03 0.45 1.11 -0.75 4.39 5.23 1jysA1 THR 74 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 1jysA1 THR 74 HG23 0.02 0.03 -0.17 -0.04 1.22 1.05 1jysA1 GLY 75 H 0.03 0.42 0.35 -0.55 8.43 8.69 1jysA1 GLY 75 HA2 0.04 -0.13 0.41 -0.51 4.01 3.82 1jysA1 GLY 75 HA3 0.04 0.08 0.61 -0.51 4.01 4.24 1jysA1 SER 76 H 0.08 0.18 0.25 -0.55 8.46 8.42 1jysA1 SER 76 HA 0.14 0.28 1.04 -0.75 4.49 5.19 1jysA1 SER 76 HB2 0.23 0.07 0.17 -0.04 3.95 4.38 1jysA1 SER 76 HB3 0.24 -0.03 -0.00 -0.04 3.93 4.10 1jysA1 ALA 77 H 0.06 0.57 0.37 -0.55 8.40 8.85 1jysA1 ALA 77 HA 0.04 0.07 0.71 -0.75 4.34 4.41 1jysA1 ALA 77 HB3 0.03 0.03 -0.20 -0.04 1.41 1.23 1jysA1 GLY 78 H -0.01 0.58 0.40 -0.55 8.43 8.86 1jysA1 GLY 78 HA2 -0.05 0.11 0.88 -0.51 4.01 4.44 1jysA1 GLY 78 HA3 -0.06 0.05 0.39 -0.51 4.01 3.88 1jysA1 GLY 79 H -0.04 0.82 0.48 -0.55 8.43 9.14 1jysA1 GLY 79 HA2 -0.01 0.14 0.80 -0.51 4.01 4.43 1jysA1 GLY 79 HA3 -0.02 0.04 0.36 -0.51 4.01 3.89 1jysA1 LEU 80 H -0.00 0.72 0.24 -0.55 8.37 8.78 1jysA1 LEU 80 HA -0.02 0.07 0.79 -0.75 4.35 4.44 1jysA1 LEU 80 HB2 0.00 0.05 -0.29 -0.04 1.64 1.36 1jysA1 LEU 80 HB3 0.00 0.07 -0.12 -0.04 1.64 1.55 1jysA1 LEU 80 HG -0.02 -0.09 -0.46 -0.04 1.64 1.02 1jysA1 LEU 80 HD13 -0.00 -0.01 -0.35 -0.04 0.93 0.52 1jysA1 LEU 80 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.64 1jysA1 ALA 81 H 0.00 0.20 0.27 -0.55 8.40 8.32 1jysA1 ALA 81 HA 0.01 0.20 0.52 -0.75 4.34 4.31 1jysA1 ALA 81 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 1jysA1 PRO 82 HA -0.00 0.04 0.33 -0.51 4.44 4.30 1jysA1 PRO 82 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 1jysA1 PRO 82 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1jysA1 PRO 82 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1jysA1 PRO 82 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 1jysA1 PRO 82 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 1jysA1 PRO 82 HD3 0.01 0.26 0.35 -0.04 3.65 4.22 1jysA1 THR 83 H 0.00 0.06 -0.33 -0.55 8.28 7.46 1jysA1 THR 83 HA 0.00 0.16 0.50 -0.75 4.39 4.30 1jysA1 THR 83 HB 0.01 0.02 0.09 -0.04 4.32 4.39 1jysA1 THR 83 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 1jysA1 LEU 84 H 0.00 0.34 -0.49 -0.55 8.37 7.67 1jysA1 LEU 84 HA 0.01 0.09 0.53 -0.75 4.35 4.22 1jysA1 LEU 84 HB2 -0.00 0.08 -0.02 -0.04 1.64 1.66 1jysA1 LEU 84 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 1jysA1 LEU 84 HG 0.01 -0.05 -0.03 -0.04 1.64 1.53 1jysA1 LEU 84 HD13 0.01 -0.05 0.06 -0.04 0.93 0.91 1jysA1 LEU 84 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1jysA1 LYS 85 H 0.01 0.20 0.15 -0.55 8.42 8.23 1jysA1 LYS 85 HA 0.00 0.13 0.70 -0.75 4.32 4.39 1jysA1 LYS 85 HB2 0.02 0.11 0.01 -0.04 1.87 1.97 1jysA1 LYS 85 HB3 0.01 0.06 -0.01 -0.04 1.79 1.81 1jysA1 LYS 85 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 1jysA1 LYS 85 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.36 1jysA1 LYS 85 HD2 0.02 0.03 -0.04 -0.04 1.69 1.65 1jysA1 LYS 85 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1jysA1 LYS 85 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1jysA1 LYS 85 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1jysA1 VAL 86 H -0.00 0.11 0.06 -0.55 8.24 7.86 1jysA1 VAL 86 HA -0.02 0.10 0.31 -0.75 4.13 3.77 1jysA1 VAL 86 HB 0.02 -0.00 0.05 -0.04 2.12 2.15 1jysA1 VAL 86 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 1jysA1 VAL 86 HG23 -0.05 -0.03 -0.11 -0.04 0.95 0.71 1jysA1 GLY 87 H 0.17 0.55 0.34 -0.55 8.43 8.94 1jysA1 GLY 87 HA2 0.18 -0.06 0.39 -0.51 4.01 4.01 1jysA1 GLY 87 HA3 0.09 0.17 0.71 -0.51 4.01 4.47 1jysA1 ASP 88 H 0.05 0.45 -0.14 -0.55 8.40 8.22 1jysA1 ASP 88 HA 0.03 0.12 0.58 -0.75 4.63 4.60 1jysA1 ASP 88 HB2 0.03 -0.00 0.15 -0.04 2.71 2.85 1jysA1 ASP 88 HB3 0.02 -0.00 -0.02 -0.04 2.70 2.67 1jysA1 ILE 89 H 0.03 0.77 0.35 -0.55 8.25 8.84 1jysA1 ILE 89 HA 0.04 0.17 1.02 -0.75 4.18 4.66 1jysA1 ILE 89 HB 0.02 -0.01 0.03 -0.04 1.89 1.89 1jysA1 ILE 89 HG12 0.02 0.07 -0.09 -0.04 1.49 1.45 1jysA1 ILE 89 HG13 0.01 -0.01 -0.12 -0.04 1.21 1.05 1jysA1 ILE 89 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.65 1jysA1 ILE 89 HD13 0.03 0.03 -0.23 -0.04 0.88 0.67 1jysA1 VAL 90 H 0.04 0.57 0.24 -0.55 8.24 8.54 1jysA1 VAL 90 HA 0.02 0.25 0.95 -0.75 4.13 4.60 1jysA1 VAL 90 HB 0.02 0.05 -0.10 -0.04 2.12 2.05 1jysA1 VAL 90 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 1jysA1 VAL 90 HG23 0.03 0.02 -0.08 -0.04 0.95 0.87 1jysA1 VAL 91 H 0.02 0.63 0.24 -0.55 8.24 8.58 1jysA1 VAL 91 HA 0.03 0.22 1.00 -0.75 4.13 4.62 1jysA1 VAL 91 HB 0.01 -0.06 0.00 -0.04 2.12 2.03 1jysA1 VAL 91 HG13 0.00 0.05 -0.08 -0.04 0.97 0.89 1jysA1 VAL 91 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 1jysA1 SER 92 H 0.04 0.56 0.26 -0.55 8.46 8.78 1jysA1 SER 92 HA 0.04 0.33 0.67 -0.75 4.49 4.77 1jysA1 SER 92 HB2 0.10 0.03 -0.02 -0.04 3.95 4.02 1jysA1 SER 92 HB3 0.09 -0.03 0.07 -0.04 3.93 4.02 1jysA1 ASP 93 H 0.02 0.36 0.31 -0.55 8.40 8.55 1jysA1 ASP 93 HA -0.02 0.18 0.79 -0.75 4.63 4.83 1jysA1 ASP 93 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 1jysA1 ASP 93 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 1jysA1 GLU 94 H 0.04 0.15 0.24 -0.55 8.60 8.48 1jysA1 GLU 94 HA 0.13 0.25 0.61 -0.75 4.29 4.51 1jysA1 GLU 94 HB2 0.05 0.01 -0.17 -0.04 2.09 1.94 1jysA1 GLU 94 HB3 0.04 0.13 -0.23 -0.04 1.99 1.88 1jysA1 GLU 94 HG2 0.03 -0.08 -0.20 -0.04 2.34 2.05 1jysA1 GLU 94 HG3 0.03 -0.06 -0.31 -0.04 2.34 1.96 1jysA1 ALA 95 H 0.16 0.58 0.31 -0.55 8.40 8.90 1jysA1 ALA 95 HA 0.01 0.40 1.08 -0.75 4.34 5.07 1jysA1 ALA 95 HB3 0.04 -0.04 -0.06 -0.04 1.41 1.31 1jysA1 ARG 96 H -0.11 0.50 0.42 -0.55 8.46 8.72 1jysA1 ARG 96 HA -0.14 0.23 0.92 -0.75 4.34 4.60 1jysA1 ARG 96 HB2 -0.27 -0.07 -0.04 -0.04 1.90 1.48 1jysA1 ARG 96 HB3 -0.06 0.17 0.06 -0.04 1.80 1.92 1jysA1 ARG 96 HG2 -0.03 0.32 0.06 -0.04 1.67 1.98 1jysA1 ARG 96 HG3 -0.03 -0.18 -0.46 -0.04 1.67 0.96 1jysA1 ARG 96 HD2 0.13 -0.08 -0.15 -0.04 3.22 3.08 1jysA1 ARG 96 HD3 0.37 0.13 -0.10 -0.04 3.22 3.58 1jysA1 TYR 97 H -0.01 0.42 0.23 -0.55 8.29 8.38 1jysA1 TYR 97 HA -0.11 0.10 0.86 -0.75 4.56 4.65 1jysA1 TYR 97 HB2 -0.03 0.34 0.30 -0.04 3.06 3.62 1jysA1 TYR 97 HB3 -0.07 -0.18 0.08 -0.04 2.98 2.76 1jysA1 TYR 97 HD2 -0.02 0.11 0.01 -0.04 7.15 7.21 1jysA1 TYR 97 HE2 0.08 -0.03 -0.16 -0.04 6.85 6.70 1jysA1 HIS 98 H -0.20 0.38 0.27 -0.55 8.41 8.32 1jysA1 HIS 98 HA 0.21 0.26 0.65 -0.75 4.63 5.00 1jysA1 HIS 98 HB2 0.20 0.07 0.07 -0.04 3.26 3.56 1jysA1 HIS 98 HB3 -0.18 -0.02 -0.00 -0.04 3.20 2.96 1jysA1 HIS 98 HD2 -0.02 -0.01 -0.30 -0.04 6.97 6.60 1jysA1 HIS 98 HE1 0.06 -0.03 -0.18 -0.04 7.75 7.55 1jysA1 ASP 99 H -0.08 0.03 -0.13 -0.55 8.40 7.68 1jysA1 ASP 99 HA 0.24 0.31 0.88 -0.75 4.63 5.32 1jysA1 ASP 99 HB2 0.05 0.06 0.15 -0.04 2.71 2.93 1jysA1 ASP 99 HB3 0.08 -0.02 -0.06 -0.04 2.70 2.66 1jysA1 ALA 100 H -0.02 0.26 -0.27 -0.55 8.40 7.82 1jysA1 ALA 100 HA -0.11 0.15 0.82 -0.75 4.34 4.45 1jysA1 ALA 100 HB3 -0.10 0.04 -0.09 -0.04 1.41 1.22 1jysA1 ASP 101 H -0.08 0.24 0.02 -0.55 8.40 8.03 1jysA1 ASP 101 HA -0.21 0.05 0.79 -0.75 4.63 4.50 1jysA1 ASP 101 HB2 0.00 0.10 -0.25 -0.04 2.71 2.52 1jysA1 ASP 101 HB3 0.05 0.04 0.07 -0.04 2.70 2.82 1jysA1 VAL 102 H 0.01 0.32 -0.00 -0.55 8.24 8.02 1jysA1 VAL 102 HA 0.15 0.19 0.80 -0.75 4.13 4.52 1jysA1 VAL 102 HB -0.05 0.14 0.06 -0.04 2.12 2.23 1jysA1 VAL 102 HG13 0.13 -0.01 0.11 -0.04 0.97 1.16 1jysA1 VAL 102 HG23 -0.10 -0.00 -0.14 -0.04 0.95 0.66 1jysA1 THR 103 H 0.13 0.10 -0.11 -0.55 8.28 7.85 1jysA1 THR 103 HA 0.16 0.40 0.37 -0.75 4.39 4.57 1jysA1 THR 103 HB 0.11 0.06 0.02 -0.04 4.32 4.46 1jysA1 THR 103 HG23 0.20 0.02 -0.02 -0.04 1.22 1.38 1jysA1 ALA 104 H 0.14 0.07 -0.36 -0.55 8.40 7.70 1jysA1 ALA 104 HA -0.05 0.08 0.35 -0.75 4.34 3.97 1jysA1 ALA 104 HB3 -0.04 0.01 0.02 -0.04 1.41 1.37 1jysA1 PHE 105 H 0.33 0.40 -0.60 -0.55 8.34 7.92 1jysA1 PHE 105 HA 0.02 0.24 0.97 -0.75 4.62 5.09 1jysA1 PHE 105 HB2 0.25 0.06 0.10 -0.04 3.15 3.52 1jysA1 PHE 105 HB3 0.08 -0.00 0.20 -0.04 3.06 3.29 1jysA1 PHE 105 HD2 0.07 -0.03 -0.05 -0.04 7.28 7.23 1jysA1 PHE 105 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.33 1jysA1 PHE 105 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 1jysA1 GLY 106 H 0.04 0.57 -0.14 -0.55 8.43 8.35 1jysA1 GLY 106 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 1jysA1 GLY 106 HA3 -0.10 0.10 0.52 -0.51 4.01 4.02 1jysA1 TYR 107 H 0.17 0.12 -0.30 -0.55 8.29 7.72 1jysA1 TYR 107 HA 0.03 0.08 0.48 -0.75 4.56 4.40 1jysA1 TYR 107 HB2 0.05 -0.08 -0.26 -0.04 3.06 2.72 1jysA1 TYR 107 HB3 0.01 0.10 -0.13 -0.04 2.98 2.92 1jysA1 TYR 107 HD2 0.06 0.05 -0.09 -0.04 7.15 7.13 1jysA1 TYR 107 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 1jysA1 GLU 108 H 0.15 0.09 0.11 -0.55 8.60 8.41 1jysA1 GLU 108 HA 0.08 0.08 0.48 -0.75 4.29 4.17 1jysA1 GLU 108 HB2 0.05 0.03 0.13 -0.04 2.09 2.25 1jysA1 GLU 108 HB3 0.07 -0.05 0.10 -0.04 1.99 2.07 1jysA1 GLU 108 HG2 0.09 0.24 -0.12 -0.04 2.34 2.51 1jysA1 GLU 108 HG3 0.05 -0.06 0.12 -0.04 2.34 2.42 1jysA1 TYR 109 H 0.15 0.13 0.18 -0.55 8.29 8.20 1jysA1 TYR 109 HA 0.07 -0.06 0.47 -0.75 4.56 4.29 1jysA1 TYR 109 HB2 -0.04 -0.01 0.18 -0.04 3.06 3.15 1jysA1 TYR 109 HB3 -0.15 0.06 0.15 -0.04 2.98 3.00 1jysA1 TYR 109 HD2 -0.05 -0.04 -0.07 -0.04 7.15 6.95 1jysA1 TYR 109 HE2 0.27 -0.00 -0.03 -0.04 6.85 7.05 1jysA1 GLY 110 H -0.62 0.30 0.27 -0.55 8.43 7.83 1jysA1 GLY 110 HA2 -0.10 -0.06 0.47 -0.51 4.01 3.81 1jysA1 GLY 110 HA3 0.25 0.15 0.70 -0.51 4.01 4.60 1jysA1 GLN 111 H 0.00 0.42 -0.49 -0.55 8.47 7.86 1jysA1 GLN 111 HA -0.03 0.16 0.64 -0.75 4.36 4.38 1jysA1 GLN 111 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.06 1jysA1 GLN 111 HB3 0.07 0.07 0.02 -0.04 2.02 2.14 1jysA1 GLN 111 HG2 -0.00 -0.06 -0.46 -0.04 2.40 1.83 1jysA1 GLN 111 HG3 -0.07 0.22 -0.32 -0.04 2.39 2.18 1jysA1 GLN 111 HE21 0.05 -0.10 0.01 -0.04 6.97 6.88 1jysA1 GLN 111 HE22 -0.02 0.58 -0.03 -0.04 7.69 8.18 1jysA1 LEU 112 H -0.07 0.24 0.09 -0.55 8.37 8.08 1jysA1 LEU 112 HA -0.23 0.12 0.77 -0.75 4.35 4.26 1jysA1 LEU 112 HB2 0.03 0.00 0.02 -0.04 1.64 1.65 1jysA1 LEU 112 HB3 -0.06 0.11 -0.05 -0.04 1.64 1.60 1jysA1 LEU 112 HG -0.01 -0.00 -0.19 -0.04 1.64 1.40 1jysA1 LEU 112 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1jysA1 LEU 112 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 1jysA1 PRO 113 HA -0.46 0.00 0.42 -0.51 4.44 3.88 1jysA1 PRO 113 HB2 -0.16 0.02 0.08 -0.04 2.28 2.18 1jysA1 PRO 113 HB3 -0.12 0.05 0.07 -0.04 2.02 1.97 1jysA1 PRO 113 HG2 -0.29 0.03 0.07 -0.04 2.03 1.80 1jysA1 PRO 113 HG3 -1.03 0.06 0.06 -0.04 2.03 1.08 1jysA1 PRO 113 HD2 -0.24 0.08 0.16 -0.04 3.68 3.65 1jysA1 PRO 113 HD3 -0.44 0.13 0.19 -0.04 3.65 3.49 1jysA1 GLY 114 H 0.06 0.12 0.19 -0.55 8.43 8.25 1jysA1 GLY 114 HA2 0.06 -0.01 0.32 -0.51 4.01 3.87 1jysA1 GLY 114 HA3 0.04 0.12 0.59 -0.51 4.01 4.24 1jysA1 CYS 115 H -0.04 0.34 -0.02 -0.55 8.50 8.23 1jysA1 CYS 115 HA -0.05 0.21 0.92 -0.75 4.58 4.90 1jysA1 CYS 115 HB2 -0.16 -0.03 -0.00 -0.04 2.97 2.74 1jysA1 CYS 115 HB3 -0.36 0.03 0.05 -0.04 2.97 2.64 1jysA1 PRO 116 HA -0.12 0.06 0.52 -0.51 4.44 4.40 1jysA1 PRO 116 HB2 -0.22 0.01 0.15 -0.04 2.28 2.18 1jysA1 PRO 116 HB3 -0.12 0.03 0.13 -0.04 2.02 2.02 1jysA1 PRO 116 HG2 -0.94 0.03 -0.15 -0.04 2.03 0.92 1jysA1 PRO 116 HG3 -0.44 0.03 0.09 -0.04 2.03 1.67 1jysA1 PRO 116 HD2 -0.60 0.08 0.18 -0.04 3.68 3.29 1jysA1 PRO 116 HD3 -0.25 0.17 0.12 -0.04 3.65 3.65 1jysA1 ALA 117 H -0.10 0.11 0.15 -0.55 8.40 8.01 1jysA1 ALA 117 HA -0.09 0.04 0.35 -0.75 4.34 3.89 1jysA1 ALA 117 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1jysA1 GLY 118 H -0.22 0.14 -0.14 -0.55 8.43 7.67 1jysA1 GLY 118 HA2 -0.27 0.22 0.75 -0.51 4.01 4.20 1jysA1 GLY 118 HA3 -0.11 -0.05 0.14 -0.51 4.01 3.49 1jysA1 PHE 119 H -0.00 0.68 0.29 -0.55 8.34 8.76 1jysA1 PHE 119 HA -0.03 0.17 0.82 -0.75 4.62 4.83 1jysA1 PHE 119 HB2 -0.05 -0.13 0.12 -0.04 3.15 3.05 1jysA1 PHE 119 HB3 0.08 0.11 -0.10 -0.04 3.06 3.11 1jysA1 PHE 119 HD2 -0.35 0.03 -0.03 -0.04 7.28 6.89 1jysA1 PHE 119 HE2 -0.59 -0.00 -0.02 -0.04 7.38 6.73 1jysA1 PHE 119 HZ -0.88 0.00 -0.04 -0.04 7.32 6.36 1jysA1 LYS 120 H 0.19 0.20 0.14 -0.55 8.42 8.39 1jysA1 LYS 120 HA 0.09 0.08 0.85 -0.75 4.32 4.59 1jysA1 LYS 120 HB2 0.07 -0.02 0.14 -0.04 1.87 2.02 1jysA1 LYS 120 HB3 0.01 0.16 0.05 -0.04 1.79 1.97 1jysA1 LYS 120 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.39 1jysA1 LYS 120 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.39 1jysA1 LYS 120 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1jysA1 LYS 120 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1jysA1 LYS 120 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1jysA1 LYS 120 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1jysA1 ALA 121 H -0.08 0.39 0.05 -0.55 8.40 8.22 1jysA1 ALA 121 HA -1.39 0.08 0.49 -0.75 4.34 2.78 1jysA1 ALA 121 HB3 -0.25 -0.03 0.02 -0.04 1.41 1.10 1jysA1 ASP 122 H -0.42 0.54 0.36 -0.55 8.40 8.34 1jysA1 ASP 122 HA -0.10 0.11 0.55 -0.75 4.63 4.44 1jysA1 ASP 122 HB2 -0.12 0.03 0.23 -0.04 2.71 2.81 1jysA1 ASP 122 HB3 -0.11 -0.08 0.15 -0.04 2.70 2.62 1jysA1 ASP 123 H -0.05 0.21 0.22 -0.55 8.40 8.24 1jysA1 ASP 123 HA -0.04 0.10 0.39 -0.75 4.63 4.33 1jysA1 ASP 123 HB2 -0.02 -0.01 0.17 -0.04 2.71 2.80 1jysA1 ASP 123 HB3 -0.02 0.03 -0.01 -0.04 2.70 2.67 1jysA1 LYS 124 H -0.03 0.11 -0.12 -0.55 8.42 7.83 1jysA1 LYS 124 HA -0.02 0.11 0.47 -0.75 4.32 4.13 1jysA1 LYS 124 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1jysA1 LYS 124 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 1jysA1 LYS 124 HG2 -0.01 -0.00 -0.20 -0.04 1.46 1.20 1jysA1 LYS 124 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1jysA1 LYS 124 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.64 1jysA1 LYS 124 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1jysA1 LYS 124 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1jysA1 LYS 124 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1jysA1 LEU 125 H -0.05 0.08 -0.24 -0.55 8.37 7.62 1jysA1 LEU 125 HA -0.02 0.10 0.35 -0.75 4.35 4.03 1jysA1 LEU 125 HB2 -0.08 0.10 0.02 -0.04 1.64 1.63 1jysA1 LEU 125 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.47 1jysA1 LEU 125 HG -0.04 -0.09 -0.03 -0.04 1.64 1.44 1jysA1 LEU 125 HD13 -0.03 0.04 -0.26 -0.04 0.93 0.64 1jysA1 LEU 125 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 1jysA1 ILE 126 H -0.06 0.55 -0.20 -0.55 8.25 7.99 1jysA1 ILE 126 HA -0.03 -0.01 0.33 -0.75 4.18 3.72 1jysA1 ILE 126 HB -0.04 0.11 0.12 -0.04 1.89 2.04 1jysA1 ILE 126 HG12 -0.05 0.07 0.03 -0.04 1.49 1.50 1jysA1 ILE 126 HG13 -0.09 0.11 -0.02 -0.04 1.21 1.17 1jysA1 ILE 126 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1jysA1 ILE 126 HD13 -0.06 -0.04 -0.07 -0.04 0.88 0.67 1jysA1 ALA 127 H -0.02 0.49 -0.17 -0.55 8.40 8.15 1jysA1 ALA 127 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 1jysA1 ALA 127 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1jysA1 ALA 128 H -0.01 0.61 -0.12 -0.55 8.40 8.33 1jysA1 ALA 128 HA -0.00 0.03 0.40 -0.75 4.34 4.01 1jysA1 ALA 128 HB3 -0.01 0.02 0.05 -0.04 1.41 1.44 1jysA1 ALA 129 H -0.01 0.69 -0.16 -0.55 8.40 8.37 1jysA1 ALA 129 HA 0.00 0.02 0.38 -0.75 4.34 3.98 1jysA1 ALA 129 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1jysA1 GLU 130 H -0.00 0.65 -0.12 -0.55 8.60 8.58 1jysA1 GLU 130 HA 0.00 -0.05 0.36 -0.75 4.29 3.85 1jysA1 GLU 130 HB2 -0.00 0.16 0.16 -0.04 2.09 2.36 1jysA1 GLU 130 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 1jysA1 GLU 130 HG2 0.00 -0.08 -0.05 -0.04 2.34 2.17 1jysA1 GLU 130 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 1jysA1 ALA 131 H -0.00 0.50 -0.32 -0.55 8.40 8.03 1jysA1 ALA 131 HA -0.00 0.01 0.50 -0.75 4.34 4.10 1jysA1 ALA 131 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1jysA1 CYS 132 H -0.00 0.60 -0.07 -0.55 8.50 8.48 1jysA1 CYS 132 HA -0.00 0.03 0.40 -0.75 4.58 4.25 1jysA1 CYS 132 HB2 -0.00 0.07 0.14 -0.04 2.97 3.14 1jysA1 CYS 132 HB3 -0.00 -0.05 -0.01 -0.04 2.97 2.87 1jysA1 ILE 133 H 0.00 0.54 -0.25 -0.55 8.25 8.00 1jysA1 ILE 133 HA -0.00 0.02 0.37 -0.75 4.18 3.81 1jysA1 ILE 133 HB 0.00 0.10 0.05 -0.04 1.89 2.00 1jysA1 ILE 133 HG12 0.00 -0.07 -0.11 -0.04 1.49 1.27 1jysA1 ILE 133 HG13 0.00 0.15 -0.03 -0.04 1.21 1.29 1jysA1 ILE 133 HG23 0.01 0.02 -0.41 -0.04 0.93 0.50 1jysA1 ILE 133 HD13 0.01 -0.03 -0.24 -0.04 0.88 0.58 1jysA1 ALA 134 H 0.00 0.47 -0.14 -0.55 8.40 8.18 1jysA1 ALA 134 HA 0.00 0.17 0.49 -0.75 4.34 4.25 1jysA1 ALA 134 HB3 0.00 0.01 0.14 -0.04 1.41 1.53 1jysA1 GLU 135 H -0.00 0.52 -0.23 -0.55 8.60 8.34 1jysA1 GLU 135 HA -0.00 0.01 0.40 -0.75 4.29 3.94 1jysA1 GLU 135 HB2 -0.00 0.13 0.11 -0.04 2.09 2.28 1jysA1 GLU 135 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.93 1jysA1 GLU 135 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.26 1jysA1 GLU 135 HG3 -0.00 0.23 0.11 -0.04 2.34 2.63 1jysA1 LEU 136 H -0.00 0.33 -0.54 -0.55 8.37 7.61 1jysA1 LEU 136 HA -0.01 0.08 0.62 -0.75 4.35 4.29 1jysA1 LEU 136 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 1jysA1 LEU 136 HB3 -0.01 -0.09 0.12 -0.04 1.64 1.62 1jysA1 LEU 136 HG -0.01 0.18 -0.03 -0.04 1.64 1.75 1jysA1 LEU 136 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.73 1jysA1 LEU 136 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 1jysA1 ASN 137 H -0.00 0.53 -0.50 -0.55 8.53 8.01 1jysA1 ASN 137 HA 0.00 0.07 0.34 -0.75 4.76 4.41 1jysA1 ASN 137 HB2 -0.00 0.21 0.08 -0.04 2.88 3.12 1jysA1 ASN 137 HB3 -0.00 -0.10 0.21 -0.04 2.79 2.86 1jysA1 ASN 137 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.93 1jysA1 ASN 137 HD22 -0.00 0.04 0.06 -0.04 7.74 7.80 1jysA1 LEU 138 H 0.00 0.44 -0.07 -0.55 8.37 8.20 1jysA1 LEU 138 HA 0.00 0.15 0.79 -0.75 4.35 4.53 1jysA1 LEU 138 HB2 0.00 0.03 -0.07 -0.04 1.64 1.56 1jysA1 LEU 138 HB3 0.01 -0.06 0.03 -0.04 1.64 1.57 1jysA1 LEU 138 HG -0.00 0.16 -0.36 -0.04 1.64 1.39 1jysA1 LEU 138 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1jysA1 LEU 138 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 1jysA1 ASN 139 H 0.01 0.18 0.11 -0.55 8.53 8.28 1jysA1 ASN 139 HA 0.01 0.20 0.92 -0.75 4.76 5.13 1jysA1 ASN 139 HB2 0.01 0.05 -0.02 -0.04 2.88 2.88 1jysA1 ASN 139 HB3 0.02 -0.07 0.14 -0.04 2.79 2.83 1jysA1 ASN 139 HD21 0.01 0.02 -0.12 -0.04 7.03 6.90 1jysA1 ASN 139 HD22 0.01 -0.07 -0.06 -0.04 7.74 7.58 1jysA1 ALA 140 H 0.01 0.22 0.14 -0.55 8.40 8.23 1jysA1 ALA 140 HA 0.01 0.40 0.95 -0.75 4.34 4.95 1jysA1 ALA 140 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 1jysA1 VAL 141 H 0.02 0.57 0.32 -0.55 8.24 8.60 1jysA1 VAL 141 HA 0.01 0.17 0.92 -0.75 4.13 4.48 1jysA1 VAL 141 HB 0.02 -0.09 0.02 -0.04 2.12 2.03 1jysA1 VAL 141 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1jysA1 VAL 141 HG23 0.01 0.02 -0.25 -0.04 0.95 0.69 1jysA1 ARG 142 H 0.01 0.17 0.14 -0.55 8.46 8.23 1jysA1 ARG 142 HA 0.01 0.31 0.82 -0.75 4.34 4.73 1jysA1 ARG 142 HB2 0.00 -0.00 0.04 -0.04 1.90 1.90 1jysA1 ARG 142 HB3 0.01 -0.01 0.08 -0.04 1.80 1.83 1jysA1 ARG 142 HG2 0.01 -0.06 -0.07 -0.04 1.67 1.50 1jysA1 ARG 142 HG3 0.00 0.07 -0.09 -0.04 1.67 1.60 1jysA1 ARG 142 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 1jysA1 ARG 142 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1jysA1 GLY 143 H 0.02 0.50 0.39 -0.55 8.43 8.80 1jysA1 GLY 143 HA2 0.02 0.05 0.36 -0.51 4.01 3.92 1jysA1 GLY 143 HA3 0.02 0.16 0.55 -0.51 4.01 4.23 1jysA1 LEU 144 H 0.03 0.29 0.18 -0.55 8.37 8.32 1jysA1 LEU 144 HA 0.03 0.16 0.71 -0.75 4.35 4.49 1jysA1 LEU 144 HB2 0.04 0.02 -0.00 -0.04 1.64 1.66 1jysA1 LEU 144 HB3 0.04 0.10 0.00 -0.04 1.64 1.74 1jysA1 LEU 144 HG -0.02 -0.08 -0.45 -0.04 1.64 1.04 1jysA1 LEU 144 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 1jysA1 LEU 144 HD23 0.11 0.01 -0.18 -0.04 0.89 0.78 1jysA1 ILE 145 H 0.02 0.59 0.47 -0.55 8.25 8.78 1jysA1 ILE 145 HA 0.00 0.18 0.98 -0.75 4.18 4.59 1jysA1 ILE 145 HB 0.03 -0.02 0.11 -0.04 1.89 1.97 1jysA1 ILE 145 HG12 0.02 0.00 -0.21 -0.04 1.49 1.27 1jysA1 ILE 145 HG13 0.03 0.09 -0.30 -0.04 1.21 0.99 1jysA1 ILE 145 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.64 1jysA1 ILE 145 HD13 0.04 -0.01 -0.26 -0.04 0.88 0.61 1jysA1 VAL 146 H -0.02 0.61 0.39 -0.55 8.24 8.67 1jysA1 VAL 146 HA -0.12 0.31 1.16 -0.75 4.13 4.73 1jysA1 VAL 146 HB -0.13 -0.06 0.04 -0.04 2.12 1.93 1jysA1 VAL 146 HG13 -0.51 0.01 -0.19 -0.04 0.97 0.24 1jysA1 VAL 146 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94 1jysA1 SER 147 H -0.06 0.52 0.46 -0.55 8.46 8.84 1jysA1 SER 147 HA 0.08 0.31 0.90 -0.75 4.49 5.02 1jysA1 SER 147 HB2 0.02 -0.01 -0.17 -0.04 3.95 3.76 1jysA1 SER 147 HB3 0.01 -0.04 -0.27 -0.04 3.93 3.60 1jysA1 GLY 148 H -0.01 0.61 0.49 -0.55 8.43 8.97 1jysA1 GLY 148 HA2 -0.15 0.07 0.56 -0.51 4.01 3.98 1jysA1 GLY 148 HA3 -0.53 0.08 0.37 -0.51 4.01 3.41 1jysA1 ASP 149 H -0.05 0.21 0.13 -0.55 8.40 8.15 1jysA1 ASP 149 HA 0.03 0.08 0.65 -0.75 4.63 4.64 1jysA1 ASP 149 HB2 -0.01 0.06 0.23 -0.04 2.71 2.94 1jysA1 ASP 149 HB3 0.02 0.08 0.30 -0.04 2.70 3.05 1jysA1 ALA 150 H 0.10 0.54 -0.42 -0.55 8.40 8.08 1jysA1 ALA 150 HA 0.11 0.16 0.74 -0.75 4.34 4.61 1jysA1 ALA 150 HB3 0.13 0.02 -0.20 -0.04 1.41 1.33 1jysA1 PHE 151 H 0.22 0.22 0.06 -0.55 8.34 8.29 1jysA1 PHE 151 HA 0.05 0.11 0.76 -0.75 4.62 4.78 1jysA1 PHE 151 HB2 0.03 -0.01 0.04 -0.04 3.15 3.18 1jysA1 PHE 151 HB3 0.03 -0.00 0.15 -0.04 3.06 3.20 1jysA1 PHE 151 HD2 0.03 -0.06 -0.07 -0.04 7.28 7.14 1jysA1 PHE 151 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 1jysA1 PHE 151 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 1jysA1 ILE 152 H -0.28 0.20 -0.02 -0.55 8.25 7.60 1jysA1 ILE 152 HA -0.11 -0.04 0.41 -0.75 4.18 3.69 1jysA1 ILE 152 HB -0.23 0.03 0.04 -0.04 1.89 1.69 1jysA1 ILE 152 HG12 -0.06 0.03 -0.06 -0.04 1.49 1.36 1jysA1 ILE 152 HG13 -0.16 0.05 -0.12 -0.04 1.21 0.94 1jysA1 ILE 152 HG23 -0.12 0.00 -0.28 -0.04 0.93 0.49 1jysA1 ILE 152 HD13 -0.06 -0.02 -0.23 -0.04 0.88 0.53 1jysA1 ASN 153 H -0.07 -0.04 0.23 -0.55 8.53 8.10 1jysA1 ASN 153 HA -0.12 0.26 0.94 -0.75 4.76 5.09 1jysA1 ASN 153 HB2 0.15 0.08 -0.07 -0.04 2.88 3.00 1jysA1 ASN 153 HB3 0.06 -0.07 0.09 -0.04 2.79 2.82 1jysA1 ASN 153 HD21 0.12 0.02 -0.02 -0.04 7.03 7.11 1jysA1 ASN 153 HD22 0.12 -0.02 -0.02 -0.04 7.74 7.78 1jysA1 GLY 154 H -0.01 -0.05 0.18 -0.55 8.43 8.00 1jysA1 GLY 154 HA2 -0.01 0.32 0.77 -0.51 4.01 4.58 1jysA1 GLY 154 HA3 -0.00 -0.00 0.36 -0.51 4.01 3.86 1jysA1 SER 155 H -0.01 0.22 0.17 -0.55 8.46 8.30 1jysA1 SER 155 HA -0.02 0.15 0.37 -0.75 4.49 4.24 1jysA1 SER 155 HB2 -0.01 0.09 0.14 -0.04 3.95 4.13 1jysA1 SER 155 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.97 1jysA1 VAL 156 H -0.01 0.09 -0.12 -0.55 8.24 7.65 1jysA1 VAL 156 HA -0.01 0.13 0.40 -0.75 4.13 3.89 1jysA1 VAL 156 HB -0.00 -0.06 0.05 -0.04 2.12 2.07 1jysA1 VAL 156 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.86 1jysA1 VAL 156 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 1jysA1 GLY 157 H -0.02 0.07 -0.24 -0.55 8.43 7.70 1jysA1 GLY 157 HA2 -0.01 0.09 0.36 -0.51 4.01 3.93 1jysA1 GLY 157 HA3 -0.03 -0.01 0.24 -0.51 4.01 3.69 1jysA1 LEU 158 H -0.04 0.36 -0.25 -0.55 8.37 7.90 1jysA1 LEU 158 HA -0.06 0.03 0.39 -0.75 4.35 3.95 1jysA1 LEU 158 HB2 -0.03 0.08 0.07 -0.04 1.64 1.72 1jysA1 LEU 158 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.54 1jysA1 LEU 158 HG -0.07 -0.05 -0.15 -0.04 1.64 1.33 1jysA1 LEU 158 HD13 -0.04 0.00 -0.18 -0.04 0.93 0.67 1jysA1 LEU 158 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.68 1jysA1 ALA 159 H -0.02 0.60 -0.11 -0.55 8.40 8.33 1jysA1 ALA 159 HA 0.00 0.05 0.35 -0.75 4.34 3.99 1jysA1 ALA 159 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1jysA1 LYS 160 H -0.01 0.48 -0.18 -0.55 8.42 8.17 1jysA1 LYS 160 HA 0.01 0.04 0.40 -0.75 4.32 4.02 1jysA1 LYS 160 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1jysA1 LYS 160 HB3 0.01 0.07 0.10 -0.04 1.79 1.93 1jysA1 LYS 160 HG2 0.06 0.03 -0.21 -0.04 1.46 1.30 1jysA1 LYS 160 HG3 0.00 -0.02 0.03 -0.04 1.46 1.44 1jysA1 LYS 160 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1jysA1 LYS 160 HD3 0.08 -0.03 -0.04 -0.04 1.68 1.65 1jysA1 LYS 160 HE2 0.21 0.07 -0.04 -0.04 2.99 3.19 1jysA1 LYS 160 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.99 1jysA1 ILE 161 H -0.01 0.37 -0.27 -0.55 8.25 7.80 1jysA1 ILE 161 HA 0.18 0.03 0.42 -0.75 4.18 4.06 1jysA1 ILE 161 HB -0.05 0.11 0.12 -0.04 1.89 2.03 1jysA1 ILE 161 HG12 -0.35 -0.06 -0.03 -0.04 1.49 1.01 1jysA1 ILE 161 HG13 -0.18 0.13 0.04 -0.04 1.21 1.16 1jysA1 ILE 161 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 1jysA1 ILE 161 HD13 -0.49 -0.04 -0.12 -0.04 0.88 0.19 1jysA1 ARG 162 H 0.03 0.66 -0.09 -0.55 8.46 8.52 1jysA1 ARG 162 HA 0.07 0.15 0.19 -0.75 4.34 3.99 1jysA1 ARG 162 HB2 0.03 0.02 0.03 -0.04 1.90 1.94 1jysA1 ARG 162 HB3 0.03 -0.01 0.01 -0.04 1.80 1.79 1jysA1 ARG 162 HG2 0.02 -0.07 -0.06 -0.04 1.67 1.52 1jysA1 ARG 162 HG3 0.00 0.05 -0.05 -0.04 1.67 1.64 1jysA1 ARG 162 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1jysA1 ARG 162 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 1jysA1 HIS 163 H 0.10 0.38 -0.42 -0.55 8.41 7.93 1jysA1 HIS 163 HA -0.05 0.04 0.48 -0.75 4.63 4.35 1jysA1 HIS 163 HB2 -0.05 -0.02 0.07 -0.04 3.26 3.22 1jysA1 HIS 163 HB3 -0.08 0.06 0.16 -0.04 3.20 3.30 1jysA1 HIS 163 HD2 -0.17 -0.01 -0.12 -0.04 6.97 6.62 1jysA1 HIS 163 HE1 -0.06 -0.03 -0.01 -0.04 7.75 7.61 1jysA1 ASN 164 H -0.04 0.48 -0.07 -0.55 8.53 8.36 1jysA1 ASN 164 HA -0.52 0.04 0.56 -0.75 4.76 4.08 1jysA1 ASN 164 HB2 -0.12 0.07 0.15 -0.04 2.88 2.93 1jysA1 ASN 164 HB3 -0.90 -0.07 0.03 -0.04 2.79 1.81 1jysA1 ASN 164 HD21 -0.36 -0.10 0.00 -0.04 7.03 6.53 1jysA1 ASN 164 HD22 -0.11 0.03 -0.02 -0.04 7.74 7.60 1jysA1 PHE 165 H 0.07 0.64 -0.24 -0.55 8.34 8.26 1jysA1 PHE 165 HA -0.01 0.16 0.83 -0.75 4.62 4.85 1jysA1 PHE 165 HB2 0.04 0.04 0.13 -0.04 3.15 3.32 1jysA1 PHE 165 HB3 0.04 -0.16 0.06 -0.04 3.06 2.95 1jysA1 PHE 165 HD2 0.08 0.03 -0.04 -0.04 7.28 7.31 1jysA1 PHE 165 HE2 0.29 0.04 -0.03 -0.04 7.38 7.63 1jysA1 PHE 165 HZ 0.29 0.09 -0.13 -0.04 7.32 7.53 1jysA1 PRO 166 HA 0.03 0.12 0.52 -0.51 4.44 4.59 1jysA1 PRO 166 HB2 -0.00 -0.05 0.02 -0.04 2.28 2.21 1jysA1 PRO 166 HB3 -0.03 0.13 0.15 -0.04 2.02 2.23 1jysA1 PRO 166 HG2 -0.02 -0.09 0.02 -0.04 2.03 1.90 1jysA1 PRO 166 HG3 -0.07 0.03 0.03 -0.04 2.03 1.99 1jysA1 PRO 166 HD2 -0.09 0.09 -0.05 -0.04 3.68 3.60 1jysA1 PRO 166 HD3 -0.14 0.37 -0.24 -0.04 3.65 3.60 1jysA1 GLN 167 H 0.07 0.05 -0.37 -0.55 8.47 7.68 1jysA1 GLN 167 HA 0.03 0.18 0.62 -0.75 4.36 4.44 1jysA1 GLN 167 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 1jysA1 GLN 167 HB3 0.04 0.02 0.01 -0.04 2.02 2.04 1jysA1 GLN 167 HG2 0.09 -0.03 -0.39 -0.04 2.40 2.02 1jysA1 GLN 167 HG3 0.06 -0.02 -0.08 -0.04 2.39 2.31 1jysA1 GLN 167 HE21 0.14 0.09 -0.01 -0.04 6.97 7.15 1jysA1 GLN 167 HE22 0.11 -0.04 -0.07 -0.04 7.69 7.65 1jysA1 ALA 168 H 0.13 0.38 -0.32 -0.55 8.40 8.04 1jysA1 ALA 168 HA 0.04 -0.05 0.43 -0.75 4.34 4.00 1jysA1 ALA 168 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 1jysA1 ILE 169 H 0.02 0.63 0.37 -0.55 8.25 8.72 1jysA1 ILE 169 HA 0.01 0.22 1.07 -0.75 4.18 4.73 1jysA1 ILE 169 HB 0.01 -0.09 0.09 -0.04 1.89 1.86 1jysA1 ILE 169 HG12 0.02 0.09 -0.10 -0.04 1.49 1.46 1jysA1 ILE 169 HG13 0.02 -0.04 -0.30 -0.04 1.21 0.84 1jysA1 ILE 169 HG23 0.02 0.05 -0.02 -0.04 0.93 0.94 1jysA1 ILE 169 HD13 0.02 0.03 -0.33 -0.04 0.88 0.56 1jysA1 ALA 170 H 0.01 0.32 0.26 -0.55 8.40 8.44 1jysA1 ALA 170 HA -0.00 0.21 0.85 -0.75 4.34 4.64 1jysA1 ALA 170 HB3 0.01 -0.01 -0.13 -0.04 1.41 1.25 1jysA1 VAL 171 H -0.01 0.68 0.33 -0.55 8.24 8.70 1jysA1 VAL 171 HA 0.03 0.35 1.06 -0.75 4.13 4.81 1jysA1 VAL 171 HB -0.01 0.05 -0.16 -0.04 2.12 1.95 1jysA1 VAL 171 HG13 -0.06 0.00 -0.07 -0.04 0.97 0.81 1jysA1 VAL 171 HG23 0.05 -0.01 -0.05 -0.04 0.95 0.90 1jysA1 GLU 172 H 0.06 0.45 0.43 -0.55 8.60 9.00 1jysA1 GLU 172 HA 0.05 0.14 0.53 -0.75 4.29 4.25 1jysA1 GLU 172 HB2 0.06 -0.21 0.37 -0.04 2.09 2.27 1jysA1 GLU 172 HB3 0.05 0.17 0.38 -0.04 1.99 2.55 1jysA1 GLU 172 HG2 0.04 0.19 -0.06 -0.04 2.34 2.48 1jysA1 GLU 172 HG3 0.03 0.01 -0.29 -0.04 2.34 2.06 1jysA1 MET 173 H 0.07 0.16 0.25 -0.55 8.47 8.41 1jysA1 MET 173 HA 0.05 0.24 1.35 -0.75 4.52 5.41 1jysA1 MET 173 HB2 0.07 -0.00 0.11 -0.04 2.15 2.29 1jysA1 MET 173 HB3 0.06 -0.07 0.21 -0.04 2.03 2.20 1jysA1 MET 173 HG2 0.12 0.29 -0.03 -0.04 2.63 2.96 1jysA1 MET 173 HG3 0.13 -0.12 -0.12 -0.04 2.56 2.41 1jysA1 MET 173 HE3 0.08 -0.03 -0.14 -0.04 2.10 1.98 1jysA1 GLU 174 H 0.03 -0.00 0.10 -0.55 8.60 8.18 1jysA1 GLU 174 HA 0.02 0.25 0.97 -0.75 4.29 4.77 1jysA1 GLU 174 HB2 0.01 0.02 -0.02 -0.04 2.09 2.07 1jysA1 GLU 174 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 1jysA1 GLU 174 HG2 0.01 0.45 -0.02 -0.04 2.34 2.74 1jysA1 GLU 174 HG3 0.02 0.02 -0.29 -0.04 2.34 2.04 1jysA1 ALA 175 H 0.01 -0.01 -0.00 -0.55 8.40 7.85 1jysA1 ALA 175 HA -0.04 0.15 0.22 -0.75 4.34 3.92 1jysA1 ALA 175 HB3 -0.00 0.04 -0.09 -0.04 1.41 1.32 1jysA1 THR 176 H -0.06 0.06 -0.28 -0.55 8.28 7.45 1jysA1 THR 176 HA -0.23 0.15 0.32 -0.75 4.39 3.87 1jysA1 THR 176 HB -0.28 -0.02 -0.19 -0.04 4.32 3.79 1jysA1 THR 176 HG23 -0.72 0.02 -0.31 -0.04 1.22 0.17 1jysA1 ALA 177 H -0.01 0.11 -0.42 -0.55 8.40 7.54 1jysA1 ALA 177 HA 0.10 0.12 0.41 -0.75 4.34 4.21 1jysA1 ALA 177 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1jysA1 ILE 178 H -0.12 0.35 -0.22 -0.55 8.25 7.71 1jysA1 ILE 178 HA -0.14 0.10 0.37 -0.75 4.18 3.75 1jysA1 ILE 178 HB -0.14 0.06 0.02 -0.04 1.89 1.79 1jysA1 ILE 178 HG12 -0.08 0.07 -0.11 -0.04 1.49 1.34 1jysA1 ILE 178 HG13 -0.07 -0.03 -0.10 -0.04 1.21 0.98 1jysA1 ILE 178 HG23 -0.13 0.01 -0.20 -0.04 0.93 0.58 1jysA1 ILE 178 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 1jysA1 ALA 179 H -0.39 0.37 -0.21 -0.55 8.40 7.63 1jysA1 ALA 179 HA -1.32 0.08 0.29 -0.75 4.34 2.64 1jysA1 ALA 179 HB3 -0.63 0.01 -0.03 -0.04 1.41 0.72 1jysA1 HIS 180 H -0.51 0.39 -0.38 -0.55 8.41 7.36 1jysA1 HIS 180 HA -1.48 0.04 0.38 -0.75 4.63 2.83 1jysA1 HIS 180 HB2 -0.86 0.07 0.11 -0.04 3.26 2.54 1jysA1 HIS 180 HB3 -0.28 0.07 0.14 -0.04 3.20 3.09 1jysA1 HIS 180 HD2 -0.02 -0.04 -0.02 -0.04 6.97 6.84 1jysA1 HIS 180 HE1 0.13 -0.02 -0.08 -0.04 7.75 7.75 1jysA1 VAL 181 H -0.17 0.45 -0.20 -0.55 8.24 7.78 1jysA1 VAL 181 HA 0.02 0.04 0.37 -0.75 4.13 3.81 1jysA1 VAL 181 HB -0.09 0.04 0.06 -0.04 2.12 2.10 1jysA1 VAL 181 HG13 0.07 -0.00 -0.25 -0.04 0.97 0.74 1jysA1 VAL 181 HG23 -0.09 0.03 0.04 -0.04 0.95 0.89 1jysA1 CYS 182 H -0.13 0.49 -0.27 -0.55 8.50 8.04 1jysA1 CYS 182 HA 0.06 0.04 0.31 -0.75 4.58 4.24 1jysA1 CYS 182 HB2 -0.18 0.00 0.09 -0.04 2.97 2.84 1jysA1 CYS 182 HB3 0.17 0.31 -0.07 -0.04 2.97 3.34 1jysA1 HIS 183 H 0.06 0.53 -0.25 -0.55 8.41 8.20 1jysA1 HIS 183 HA 0.18 0.02 0.40 -0.75 4.63 4.46 1jysA1 HIS 183 HB2 0.23 -0.04 0.11 -0.04 3.26 3.52 1jysA1 HIS 183 HB3 0.05 0.15 0.22 -0.04 3.20 3.57 1jysA1 HIS 183 HD2 0.26 -0.04 0.06 -0.04 6.97 7.20 1jysA1 HIS 183 HE1 0.11 0.02 0.00 -0.04 7.75 7.85 1jysA1 ASN 184 H 0.22 0.52 -0.10 -0.55 8.53 8.62 1jysA1 ASN 184 HA 0.04 0.03 0.43 -0.75 4.76 4.50 1jysA1 ASN 184 HB2 0.10 0.06 0.12 -0.04 2.88 3.13 1jysA1 ASN 184 HB3 -0.06 -0.04 0.01 -0.04 2.79 2.67 1jysA1 ASN 184 HD21 0.20 -0.03 -0.02 -0.04 7.03 7.13 1jysA1 ASN 184 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 1jysA1 PHE 185 H 0.24 0.35 -0.46 -0.55 8.34 7.92 1jysA1 PHE 185 HA -0.01 0.09 0.70 -0.75 4.62 4.65 1jysA1 PHE 185 HB2 -0.00 0.05 0.06 -0.04 3.15 3.22 1jysA1 PHE 185 HB3 -0.00 0.01 0.02 -0.04 3.06 3.06 1jysA1 PHE 185 HD2 -0.01 0.14 -0.05 -0.04 7.28 7.32 1jysA1 PHE 185 HE2 -0.02 -0.05 -0.07 -0.04 7.38 7.20 1jysA1 PHE 185 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.20 1jysA1 ASN 186 H 0.03 0.32 -0.46 -0.55 8.53 7.88 1jysA1 ASN 186 HA -0.01 -0.02 0.32 -0.75 4.76 4.30 1jysA1 ASN 186 HB2 -0.03 -0.01 -0.13 -0.04 2.88 2.67 1jysA1 ASN 186 HB3 0.02 0.14 0.01 -0.04 2.79 2.92 1jysA1 ASN 186 HD21 0.01 -0.09 0.06 -0.04 7.03 6.97 1jysA1 ASN 186 HD22 0.01 0.04 0.08 -0.04 7.74 7.83 1jysA1 VAL 187 H 0.13 0.57 -0.11 -0.55 8.24 8.28 1jysA1 VAL 187 HA 0.07 0.25 0.85 -0.75 4.13 4.55 1jysA1 VAL 187 HB 0.08 -0.16 -0.01 -0.04 2.12 1.99 1jysA1 VAL 187 HG13 0.05 0.05 -0.35 -0.04 0.97 0.68 1jysA1 VAL 187 HG23 0.08 0.06 -0.19 -0.04 0.95 0.86 1jysA1 PRO 188 HA 0.06 0.00 0.48 -0.51 4.44 4.47 1jysA1 PRO 188 HB2 0.01 -0.01 0.11 -0.04 2.28 2.35 1jysA1 PRO 188 HB3 -0.02 -0.13 0.16 -0.04 2.02 1.99 1jysA1 PRO 188 HG2 0.02 0.04 0.15 -0.04 2.03 2.20 1jysA1 PRO 188 HG3 0.03 0.00 0.09 -0.04 2.03 2.11 1jysA1 PRO 188 HD2 0.04 0.46 0.38 -0.04 3.68 4.52 1jysA1 PRO 188 HD3 0.05 0.29 0.31 -0.04 3.65 4.26 1jysA1 PHE 189 H -0.23 0.14 0.32 -0.55 8.34 8.01 1jysA1 PHE 189 HA 0.01 0.33 0.94 -0.75 4.62 5.15 1jysA1 PHE 189 HB2 0.00 -0.04 -0.00 -0.04 3.15 3.07 1jysA1 PHE 189 HB3 0.01 0.15 -0.22 -0.04 3.06 2.96 1jysA1 PHE 189 HD2 0.03 0.07 -0.28 -0.04 7.28 7.06 1jysA1 PHE 189 HE2 0.07 -0.01 -0.25 -0.04 7.38 7.15 1jysA1 PHE 189 HZ 0.08 0.07 -0.49 -0.04 7.32 6.95 1jysA1 VAL 190 H 0.19 0.55 0.28 -0.55 8.24 8.71 1jysA1 VAL 190 HA -0.16 0.08 0.65 -0.75 4.13 3.95 1jysA1 VAL 190 HB -0.07 -0.03 -0.14 -0.04 2.12 1.84 1jysA1 VAL 190 HG13 0.03 0.03 -0.06 -0.04 0.97 0.93 1jysA1 VAL 190 HG23 -0.02 0.05 -0.12 -0.04 0.95 0.82 1jysA1 VAL 191 H 0.15 0.18 0.14 -0.55 8.24 8.16 1jysA1 VAL 191 HA 0.12 0.28 1.00 -0.75 4.13 4.77 1jysA1 VAL 191 HB 0.17 -0.06 0.07 -0.04 2.12 2.26 1jysA1 VAL 191 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.73 1jysA1 VAL 191 HG23 0.17 -0.01 -0.14 -0.04 0.95 0.93 1jysA1 VAL 192 H 0.05 0.80 0.37 -0.55 8.24 8.91 1jysA1 VAL 192 HA 0.04 0.33 0.98 -0.75 4.13 4.73 1jysA1 VAL 192 HB 0.03 -0.06 0.02 -0.04 2.12 2.07 1jysA1 VAL 192 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1jysA1 VAL 192 HG23 0.03 0.00 -0.27 -0.04 0.95 0.66 1jysA1 ARG 193 H 0.04 0.64 0.20 -0.55 8.46 8.79 1jysA1 ARG 193 HA 0.05 0.17 0.75 -0.75 4.34 4.56 1jysA1 ARG 193 HB2 0.04 -0.01 -0.15 -0.04 1.90 1.74 1jysA1 ARG 193 HB3 0.06 -0.03 -0.42 -0.04 1.80 1.36 1jysA1 ARG 193 HG2 0.04 -0.00 -0.81 -0.04 1.67 0.86 1jysA1 ARG 193 HG3 0.04 -0.07 -0.34 -0.04 1.67 1.25 1jysA1 ARG 193 HD2 0.05 0.17 -0.44 -0.04 3.22 2.96 1jysA1 ARG 193 HD3 0.05 0.03 -0.26 -0.04 3.22 3.00 1jysA1 ALA 194 H 0.08 0.52 0.40 -0.55 8.40 8.86 1jysA1 ALA 194 HA 0.09 0.27 0.75 -0.75 4.34 4.70 1jysA1 ALA 194 HB3 0.12 -0.00 0.11 -0.04 1.41 1.60 1jysA1 ILE 195 H 0.11 0.83 0.29 -0.55 8.25 8.94 1jysA1 ILE 195 HA 0.02 0.19 0.73 -0.75 4.18 4.36 1jysA1 ILE 195 HB 0.03 0.03 0.22 -0.04 1.89 2.13 1jysA1 ILE 195 HG12 0.04 0.12 -0.08 -0.04 1.49 1.52 1jysA1 ILE 195 HG13 0.02 -0.01 -0.09 -0.04 1.21 1.08 1jysA1 ILE 195 HG23 -0.03 -0.03 -0.22 -0.04 0.93 0.61 1jysA1 ILE 195 HD13 0.01 -0.02 -0.29 -0.04 0.88 0.54 1jysA1 SER 196 H -0.15 0.41 0.39 -0.55 8.46 8.56 1jysA1 SER 196 HA -1.79 0.11 0.63 -0.75 4.49 2.68 1jysA1 SER 196 HB2 -0.68 0.00 0.05 -0.04 3.95 3.29 1jysA1 SER 196 HB3 -0.60 -0.05 0.08 -0.04 3.93 3.32 1jysA1 ASP 197 H -0.16 0.25 0.16 -0.55 8.40 8.10 1jysA1 ASP 197 HA -0.11 0.14 0.51 -0.75 4.63 4.41 1jysA1 ASP 197 HB2 -0.06 0.12 0.00 -0.04 2.71 2.73 1jysA1 ASP 197 HB3 -0.10 0.13 -0.07 -0.04 2.70 2.62 1jysA1 VAL 198 H -0.04 0.28 0.11 -0.55 8.24 8.03 1jysA1 VAL 198 HA -0.03 0.09 0.95 -0.75 4.13 4.39 1jysA1 VAL 198 HB -0.02 -0.02 0.00 -0.04 2.12 2.04 1jysA1 VAL 198 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 1jysA1 VAL 198 HG23 -0.02 0.04 -0.40 -0.04 0.95 0.53 1jysA1 ALA 199 H -0.03 0.65 0.14 -0.55 8.40 8.62 1jysA1 ALA 199 HA -0.04 -0.01 0.29 -0.75 4.34 3.83 1jysA1 ALA 199 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1jysA1 ASP 200 H -0.01 0.10 -0.26 -0.55 8.40 7.68 1jysA1 ASP 200 HA -0.01 0.26 1.05 -0.75 4.63 5.18 1jysA1 ASP 200 HB2 -0.01 -0.00 0.17 -0.04 2.71 2.83 1jysA1 ASP 200 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.58 1jysA1 GLN 201 H -0.01 0.58 -0.25 -0.55 8.47 8.24 1jysA1 GLN 201 HA -0.00 0.21 0.61 -0.75 4.36 4.43 1jysA1 SER 206 HA 0.10 -0.03 0.26 -0.75 4.49 4.07 1jysA1 SER 206 HB2 0.07 0.10 0.08 -0.04 3.95 4.16 1jysA1 SER 206 HB3 0.07 0.03 0.07 -0.04 3.93 4.06 1jysA1 PHE 207 H 0.24 0.16 0.13 -0.55 8.34 8.33 1jysA1 PHE 207 HA 0.11 0.11 0.42 -0.75 4.62 4.51 1jysA1 PHE 207 HB2 0.04 0.08 0.18 -0.04 3.15 3.42 1jysA1 PHE 207 HB3 0.04 -0.09 0.21 -0.04 3.06 3.18 1jysA1 PHE 207 HD2 0.05 0.00 -0.02 -0.04 7.28 7.27 1jysA1 PHE 207 HE2 0.04 0.02 -0.01 -0.04 7.38 7.39 1jysA1 PHE 207 HZ 0.04 0.01 0.00 -0.04 7.32 7.33 1jysA1 ASP 208 H 0.30 0.15 0.00 -0.55 8.40 8.31 1jysA1 ASP 208 HA 0.02 0.00 0.44 -0.75 4.63 4.34 1jysA1 ASP 208 HB2 0.10 0.02 0.07 -0.04 2.71 2.85 1jysA1 ASP 208 HB3 0.07 0.06 0.00 -0.04 2.70 2.79 1jysA1 GLU 209 H 0.07 0.06 -0.31 -0.55 8.60 7.88 1jysA1 GLU 209 HA 0.01 0.02 0.33 -0.75 4.29 3.90 1jysA1 GLU 209 HB2 0.07 0.25 0.07 -0.04 2.09 2.43 1jysA1 GLU 209 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 1jysA1 GLU 209 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 1jysA1 GLU 209 HG3 0.06 -0.15 0.03 -0.04 2.34 2.23 1jysA1 PHE 210 H 0.09 0.40 -0.45 -0.55 8.34 7.82 1jysA1 PHE 210 HA -0.05 0.17 0.83 -0.75 4.62 4.82 1jysA1 PHE 210 HB2 -0.05 0.08 0.08 -0.04 3.15 3.22 1jysA1 PHE 210 HB3 -0.13 0.07 0.25 -0.04 3.06 3.20 1jysA1 PHE 210 HD2 -0.13 0.02 0.02 -0.04 7.28 7.15 1jysA1 PHE 210 HE2 -0.05 -0.02 -0.15 -0.04 7.38 7.12 1jysA1 PHE 210 HZ -0.02 0.00 -0.22 -0.04 7.32 7.04 1jysA1 LEU 211 H -0.16 0.72 0.29 -0.55 8.37 8.67 1jysA1 LEU 211 HA -0.58 -0.02 0.42 -0.75 4.35 3.42 1jysA1 LEU 211 HB2 -0.55 0.06 0.15 -0.04 1.64 1.26 1jysA1 LEU 211 HB3 -0.40 0.00 0.07 -0.04 1.64 1.27 1jysA1 LEU 211 HG -0.15 -0.04 -0.05 -0.04 1.64 1.35 1jysA1 LEU 211 HD13 -0.09 -0.02 0.05 -0.04 0.93 0.84 1jysA1 LEU 211 HD23 -0.10 -0.00 0.00 -0.04 0.89 0.75 1jysA1 ALA 212 H -0.15 0.66 0.05 -0.55 8.40 8.41 1jysA1 ALA 212 HA -0.09 -0.02 0.42 -0.75 4.34 3.90 1jysA1 ALA 212 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1jysA1 VAL 213 H -0.16 0.27 -0.37 -0.55 8.24 7.43 1jysA1 VAL 213 HA -0.10 0.05 0.46 -0.75 4.13 3.79 1jysA1 VAL 213 HB -0.16 0.15 0.21 -0.04 2.12 2.27 1jysA1 VAL 213 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 1jysA1 VAL 213 HG23 -0.05 -0.02 0.08 -0.04 0.95 0.91 1jysA1 ALA 214 H -0.49 0.93 0.12 -0.55 8.40 8.42 1jysA1 ALA 214 HA -0.23 0.07 0.40 -0.75 4.34 3.84 1jysA1 ALA 214 HB3 -0.77 -0.02 0.06 -0.04 1.41 0.64 1jysA1 ALA 215 H -0.24 0.55 -0.17 -0.55 8.40 7.99 1jysA1 ALA 215 HA -0.09 -0.04 0.42 -0.75 4.34 3.88 1jysA1 ALA 215 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.31 1jysA1 LYS 216 H -0.10 0.40 -0.24 -0.55 8.42 7.93 1jysA1 LYS 216 HA -0.05 0.03 0.44 -0.75 4.32 3.98 1jysA1 LYS 216 HB2 -0.05 0.03 0.14 -0.04 1.87 1.95 1jysA1 LYS 216 HB3 -0.06 0.12 0.21 -0.04 1.79 2.01 1jysA1 LYS 216 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.38 1jysA1 LYS 216 HG3 -0.04 0.00 -0.24 -0.04 1.46 1.14 1jysA1 LYS 216 HD2 -0.03 -0.06 0.06 -0.04 1.69 1.62 1jysA1 LYS 216 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1jysA1 LYS 216 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1jysA1 LYS 216 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1jysA1 GLN 217 H -0.08 0.64 -0.00 -0.55 8.47 8.48 1jysA1 GLN 217 HA -0.03 0.05 0.43 -0.75 4.36 4.05 1jysA1 GLN 217 HB2 -0.07 0.05 0.11 -0.04 2.15 2.19 1jysA1 GLN 217 HB3 -0.03 0.00 0.01 -0.04 2.02 1.96 1jysA1 GLN 217 HG2 -0.06 0.12 0.10 -0.04 2.40 2.52 1jysA1 GLN 217 HG3 -0.04 0.03 0.01 -0.04 2.39 2.35 1jysA1 GLN 217 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.87 1jysA1 GLN 217 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 1jysA1 SER 218 H -0.06 0.57 -0.23 -0.55 8.46 8.19 1jysA1 SER 218 HA -0.02 0.05 0.43 -0.75 4.49 4.20 1jysA1 SER 218 HB2 -0.04 0.11 0.13 -0.04 3.95 4.10 1jysA1 SER 218 HB3 -0.04 0.01 0.13 -0.04 3.93 3.99 1jysA1 SER 219 H -0.03 0.50 -0.23 -0.55 8.46 8.15 1jysA1 SER 219 HA -0.01 -0.02 0.40 -0.75 4.49 4.09 1jysA1 SER 219 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.91 1jysA1 SER 219 HB3 -0.03 -0.01 0.20 -0.04 3.93 4.05 1jysA1 LEU 220 H -0.02 0.47 -0.17 -0.55 8.37 8.10 1jysA1 LEU 220 HA -0.01 0.03 0.43 -0.75 4.35 4.04 1jysA1 LEU 220 HB2 -0.02 0.11 0.12 -0.04 1.64 1.81 1jysA1 LEU 220 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 1jysA1 LEU 220 HG -0.02 0.12 0.03 -0.04 1.64 1.73 1jysA1 LEU 220 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1jysA1 LEU 220 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1jysA1 MET 221 H -0.01 0.52 -0.26 -0.55 8.47 8.16 1jysA1 MET 221 HA -0.01 0.07 0.36 -0.75 4.52 4.19 1jysA1 MET 221 HB2 -0.01 0.08 0.06 -0.04 2.15 2.23 1jysA1 MET 221 HB3 -0.01 0.10 0.16 -0.04 2.03 2.25 1jysA1 MET 221 HG2 0.00 -0.04 -0.29 -0.04 2.63 2.25 1jysA1 MET 221 HG3 -0.00 0.01 -0.15 -0.04 2.56 2.38 1jysA1 MET 221 HE3 0.01 -0.00 -0.14 -0.04 2.10 1.93 1jysA1 VAL 222 H -0.01 0.59 -0.17 -0.55 8.24 8.10 1jysA1 VAL 222 HA 0.00 -0.00 0.36 -0.75 4.13 3.73 1jysA1 VAL 222 HB -0.00 0.13 0.12 -0.04 2.12 2.32 1jysA1 VAL 222 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 1jysA1 VAL 222 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 1jysA1 GLU 223 H -0.01 0.59 -0.15 -0.55 8.60 8.48 1jysA1 GLU 223 HA -0.00 0.02 0.37 -0.75 4.29 3.92 1jysA1 GLU 223 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 1jysA1 GLU 223 HB3 -0.01 0.10 0.16 -0.04 1.99 2.20 1jysA1 GLU 223 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.14 1jysA1 GLU 223 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.25 1jysA1 SER 224 H -0.00 0.60 -0.23 -0.55 8.46 8.28 1jysA1 SER 224 HA -0.00 0.03 0.43 -0.75 4.49 4.19 1jysA1 SER 224 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 1jysA1 SER 224 HB3 -0.00 0.09 0.13 -0.04 3.93 4.11 1jysA1 LEU 225 H -0.00 0.52 -0.22 -0.55 8.37 8.13 1jysA1 LEU 225 HA -0.00 0.02 0.41 -0.75 4.35 4.03 1jysA1 LEU 225 HB2 0.00 0.03 0.04 -0.04 1.64 1.67 1jysA1 LEU 225 HB3 0.00 0.06 0.08 -0.04 1.64 1.74 1jysA1 LEU 225 HG 0.00 0.01 -0.21 -0.04 1.64 1.41 1jysA1 LEU 225 HD13 -0.00 -0.00 -0.16 -0.04 0.93 0.72 1jysA1 LEU 225 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 1jysA1 VAL 226 H 0.00 0.58 -0.24 -0.55 8.24 8.03 1jysA1 VAL 226 HA 0.00 -0.01 0.34 -0.75 4.13 3.71 1jysA1 VAL 226 HB 0.00 0.11 0.12 -0.04 2.12 2.32 1jysA1 VAL 226 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.77 1jysA1 VAL 226 HG23 0.01 0.05 -0.06 -0.04 0.95 0.90 1jysA1 GLN 227 H -0.00 0.43 -0.15 -0.55 8.47 8.20 1jysA1 GLN 227 HA 0.00 0.05 0.37 -0.75 4.36 4.03 1jysA1 GLN 227 HB2 -0.00 0.02 0.12 -0.04 2.15 2.24 1jysA1 GLN 227 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1jysA1 GLN 227 HG2 -0.00 -0.07 -0.00 -0.04 2.40 2.28 1jysA1 GLN 227 HG3 -0.00 0.02 -0.14 -0.04 2.39 2.23 1jysA1 GLN 227 HE21 0.00 -0.03 0.04 -0.04 6.97 6.94 1jysA1 GLN 227 HE22 -0.00 0.07 0.03 -0.04 7.69 7.75 1jysA1 LYS 228 H -0.00 0.42 -0.26 -0.55 8.42 8.02 1jysA1 LYS 228 HA -0.00 0.01 0.34 -0.75 4.32 3.92 1jysA1 LYS 228 HB2 -0.00 0.22 0.17 -0.04 1.87 2.21 1jysA1 LYS 228 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 1jysA1 LYS 228 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.37 1jysA1 LYS 228 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1jysA1 LYS 228 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 1jysA1 LYS 228 HD3 -0.00 -0.08 -0.00 -0.04 1.68 1.55 1jysA1 LYS 228 HE2 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1jysA1 LYS 228 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1jysA1 LEU 229 H 0.00 0.53 -0.15 -0.55 8.37 8.20 1jysA1 LEU 229 HA -0.00 -0.06 0.36 -0.75 4.35 3.90 1jysA1 LEU 229 HB2 0.00 0.12 0.00 -0.04 1.64 1.73 1jysA1 LEU 229 HB3 0.00 -0.10 -0.01 -0.04 1.64 1.49 1jysA1 LEU 229 HG 0.00 0.22 0.06 -0.04 1.64 1.87 1jysA1 LEU 229 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.72 1jysA1 LEU 229 HD23 -0.00 -0.04 -0.08 -0.04 0.89 0.72 1jysA1 ALA 230 H 0.00 0.26 -0.72 -0.55 8.40 7.40 1jysA1 ALA 230 HA 0.00 0.05 0.32 -0.75 4.34 3.96 1jysA1 ALA 230 HB3 0.00 0.03 0.07 -0.04 1.41 1.47