============================================================================= 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. HIS 3 0.900 26.333 2.494 17.085 -99.200 -91.000 HIS 8 0.900 20.402 6.707 8.969 -99.200 -91.000 PHE 16 1.000 2.154 -5.700 18.654 -99.200 -91.000 PHE 20 1.000 3.719 -12.347 29.582 -99.200 -91.000 HIS 23 0.900 -7.319 -11.472 37.905 -99.200 -91.000 PHE 50 1.000 -10.943 13.727 37.831 -99.200 -91.000 TRP 58 1.040 -10.851 8.536 33.973 -99.200 -91.000 TRP6 58 1.020 -10.809 10.583 32.792 -99.200 -91.000 TYR 63 0.840 6.234 3.510 32.485 -99.200 -91.000 TRP 96 1.040 -9.039 0.690 37.243 -99.200 -91.000 TRP6 96 1.020 -7.857 2.296 38.513 -99.200 -91.000 PHE 117 1.000 -5.872 0.597 19.903 -99.200 -91.000 PHE 141 1.000 -6.611 -1.049 14.770 -99.200 -91.000 TYR 161 0.840 19.887 3.519 28.619 -99.200 -91.000 PHE 181 1.000 1.512 14.340 13.743 -99.200 -91.000 PHE 193 1.000 14.024 19.981 17.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oypA1 MET 1 HA 0.05 -0.06 0.12 -0.75 4.52 3.88 1oypA1 MET 1 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.09 1oypA1 MET 1 HB3 -0.01 0.04 -0.10 -0.04 2.03 1.91 1oypA1 MET 1 HG2 0.01 0.09 -0.07 -0.04 2.63 2.62 1oypA1 MET 1 HG3 0.04 -0.31 0.03 -0.04 2.56 2.27 1oypA1 MET 1 HE3 0.01 0.02 -0.22 -0.04 2.10 1.87 1oypA1 ARG 2 H 0.06 0.27 0.04 -0.55 8.46 8.27 1oypA1 ARG 2 HA 0.14 0.14 0.75 -0.75 4.34 4.62 1oypA1 ARG 2 HB2 0.07 0.64 0.14 -0.04 1.90 2.71 1oypA1 ARG 2 HB3 0.08 -0.31 -0.02 -0.04 1.80 1.51 1oypA1 ARG 2 HG2 0.07 -0.01 -0.03 -0.04 1.67 1.65 1oypA1 ARG 2 HG3 0.07 0.09 -0.17 -0.04 1.67 1.62 1oypA1 ARG 2 HD2 0.03 -0.20 -0.00 -0.04 3.22 3.00 1oypA1 ARG 2 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.05 1oypA1 HIS 3 H 0.51 0.12 0.15 -0.55 8.41 8.64 1oypA1 HIS 3 HA 0.01 0.18 0.37 -0.75 4.63 4.43 1oypA1 HIS 3 HB2 0.00 -0.13 0.11 -0.04 3.26 3.20 1oypA1 HIS 3 HB3 0.01 0.05 0.03 -0.04 3.20 3.24 1oypA1 HIS 3 HD2 0.00 0.01 -0.00 -0.04 6.97 6.94 1oypA1 HIS 3 HE1 -0.00 0.02 0.00 -0.04 7.75 7.73 1oypA1 ASP 4 H 0.11 0.02 -0.10 -0.55 8.40 7.88 1oypA1 ASP 4 HA 0.05 0.07 0.37 -0.75 4.63 4.36 1oypA1 ASP 4 HB2 0.04 -0.08 0.11 -0.04 2.71 2.73 1oypA1 ASP 4 HB3 0.03 -0.02 -0.07 -0.04 2.70 2.60 1oypA1 GLY 5 H 0.05 0.11 -0.89 -0.55 8.43 7.15 1oypA1 GLY 5 HA2 0.01 0.14 0.26 -0.51 4.01 3.92 1oypA1 GLY 5 HA3 0.02 0.14 0.69 -0.51 4.01 4.35 1oypA1 ARG 6 H 0.03 -0.10 -0.22 -0.55 8.46 7.62 1oypA1 ARG 6 HA 0.02 0.24 0.83 -0.75 4.34 4.68 1oypA1 ARG 6 HB2 0.02 -0.07 0.08 -0.04 1.90 1.88 1oypA1 ARG 6 HB3 0.01 0.06 -0.07 -0.04 1.80 1.76 1oypA1 ARG 6 HG2 0.02 -0.17 -0.14 -0.04 1.67 1.35 1oypA1 ARG 6 HG3 0.02 0.07 -0.12 -0.04 1.67 1.61 1oypA1 ARG 6 HD2 0.01 0.09 -0.24 -0.04 3.22 3.03 1oypA1 ARG 6 HD3 0.01 -0.08 -0.12 -0.04 3.22 2.98 1oypA1 GLN 7 H 0.03 0.10 0.09 -0.55 8.47 8.14 1oypA1 GLN 7 HA 0.08 0.18 0.57 -0.75 4.36 4.43 1oypA1 GLN 7 HB2 0.03 0.01 -0.02 -0.04 2.15 2.13 1oypA1 GLN 7 HB3 0.04 -0.12 0.12 -0.04 2.02 2.01 1oypA1 GLN 7 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 1oypA1 GLN 7 HG3 0.01 0.01 -0.00 -0.04 2.39 2.37 1oypA1 GLN 7 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 1oypA1 GLN 7 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.68 1oypA1 HIS 8 H 0.17 0.15 0.15 -0.55 8.41 8.34 1oypA1 HIS 8 HA 0.00 0.10 0.50 -0.75 4.63 4.48 1oypA1 HIS 8 HB2 -0.00 -0.10 0.19 -0.04 3.26 3.32 1oypA1 HIS 8 HB3 -0.00 0.05 0.00 -0.04 3.20 3.21 1oypA1 HIS 8 HD2 -0.00 -0.13 0.11 -0.04 6.97 6.90 1oypA1 HIS 8 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 1oypA1 ASP 9 H 0.09 0.06 -0.09 -0.55 8.40 7.91 1oypA1 ASP 9 HA 0.03 0.17 0.65 -0.75 4.63 4.72 1oypA1 ASP 9 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 1oypA1 ASP 9 HB3 0.04 -0.01 0.02 -0.04 2.70 2.71 1oypA1 GLU 10 H 0.03 0.42 -0.64 -0.55 8.60 7.86 1oypA1 GLU 10 HA 0.01 0.17 0.97 -0.75 4.29 4.68 1oypA1 GLU 10 HB2 0.02 -0.21 -0.10 -0.04 2.09 1.76 1oypA1 GLU 10 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 1oypA1 GLU 10 HG2 0.00 0.22 0.01 -0.04 2.34 2.53 1oypA1 GLU 10 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1oypA1 LEU 11 H -0.00 0.11 0.11 -0.55 8.37 8.04 1oypA1 LEU 11 HA -0.01 0.13 0.60 -0.75 4.35 4.32 1oypA1 LEU 11 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 1oypA1 LEU 11 HB3 -0.02 0.07 0.06 -0.04 1.64 1.72 1oypA1 LEU 11 HG -0.01 -0.01 -0.05 -0.04 1.64 1.53 1oypA1 LEU 11 HD13 -0.01 0.04 0.02 -0.04 0.93 0.95 1oypA1 LEU 11 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1oypA1 ARG 12 H -0.02 0.06 0.12 -0.55 8.46 8.07 1oypA1 ARG 12 HA -0.01 0.13 0.50 -0.75 4.34 4.20 1oypA1 ARG 12 HB2 -0.02 -0.06 -0.08 -0.04 1.90 1.70 1oypA1 ARG 12 HB3 -0.02 -0.01 0.03 -0.04 1.80 1.77 1oypA1 ARG 12 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 1oypA1 ARG 12 HG3 -0.01 0.08 0.06 -0.04 1.67 1.77 1oypA1 ARG 12 HD2 -0.00 -0.10 -0.05 -0.04 3.22 3.03 1oypA1 ARG 12 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.09 1oypA1 PRO 13 HA -0.04 0.05 0.44 -0.51 4.44 4.37 1oypA1 PRO 13 HB2 -0.03 -0.02 0.13 -0.04 2.28 2.31 1oypA1 PRO 13 HB3 -0.03 0.07 0.07 -0.04 2.02 2.09 1oypA1 PRO 13 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 1oypA1 PRO 13 HG3 -0.02 0.08 0.09 -0.04 2.03 2.15 1oypA1 PRO 13 HD2 -0.02 -0.01 0.24 -0.04 3.68 3.85 1oypA1 PRO 13 HD3 -0.01 0.15 0.23 -0.04 3.65 3.97 1oypA1 ILE 14 H -0.09 0.14 0.25 -0.55 8.25 8.00 1oypA1 ILE 14 HA -0.17 0.48 1.21 -0.75 4.18 4.95 1oypA1 ILE 14 HB -0.16 -0.05 0.15 -0.04 1.89 1.80 1oypA1 ILE 14 HG12 -0.11 -0.05 0.01 -0.04 1.49 1.30 1oypA1 ILE 14 HG13 -0.09 0.06 -0.28 -0.04 1.21 0.86 1oypA1 ILE 14 HG23 -0.54 -0.02 -0.16 -0.04 0.93 0.17 1oypA1 ILE 14 HD13 -0.04 -0.04 -0.00 -0.04 0.88 0.76 1oypA1 THR 15 H -0.28 0.49 0.38 -0.55 8.28 8.33 1oypA1 THR 15 HA -0.24 0.17 0.89 -0.75 4.39 4.46 1oypA1 THR 15 HB -0.06 0.02 -0.01 -0.04 4.32 4.23 1oypA1 THR 15 HG23 -0.07 0.00 -0.26 -0.04 1.22 0.86 1oypA1 PHE 16 H 0.00 0.25 0.12 -0.55 8.34 8.15 1oypA1 PHE 16 HA 0.00 0.19 0.96 -0.75 4.62 5.02 1oypA1 PHE 16 HB2 0.03 0.03 0.13 -0.04 3.15 3.30 1oypA1 PHE 16 HB3 0.03 0.01 -0.06 -0.04 3.06 2.99 1oypA1 PHE 16 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 1oypA1 PHE 16 HE2 0.03 -0.04 -0.19 -0.04 7.38 7.14 1oypA1 PHE 16 HZ 0.03 -0.02 -0.09 -0.04 7.32 7.21 1oypA1 ASP 17 H 0.11 0.56 0.14 -0.55 8.40 8.67 1oypA1 ASP 17 HA 0.11 0.17 0.81 -0.75 4.63 4.96 1oypA1 ASP 17 HB2 0.06 -0.05 0.26 -0.04 2.71 2.94 1oypA1 ASP 17 HB3 0.20 0.08 0.02 -0.04 2.70 2.96 1oypA1 LEU 18 H 0.10 0.25 0.09 -0.55 8.37 8.26 1oypA1 LEU 18 HA 0.07 0.04 0.57 -0.75 4.35 4.28 1oypA1 LEU 18 HB2 0.06 0.02 0.09 -0.04 1.64 1.76 1oypA1 LEU 18 HB3 0.04 0.04 0.05 -0.04 1.64 1.73 1oypA1 LEU 18 HG 0.08 0.04 -0.00 -0.04 1.64 1.71 1oypA1 LEU 18 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1oypA1 LEU 18 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.69 1oypA1 ASP 19 H 0.06 0.38 0.36 -0.55 8.40 8.66 1oypA1 ASP 19 HA 0.06 0.00 0.37 -0.75 4.63 4.31 1oypA1 ASP 19 HB2 0.04 0.18 0.05 -0.04 2.71 2.94 1oypA1 ASP 19 HB3 0.03 -0.02 0.08 -0.04 2.70 2.75 1oypA1 PHE 20 H 0.22 0.15 -0.22 -0.55 8.34 7.94 1oypA1 PHE 20 HA 0.02 0.09 0.25 -0.75 4.62 4.23 1oypA1 PHE 20 HB2 0.03 0.03 -0.10 -0.04 3.15 3.07 1oypA1 PHE 20 HB3 0.02 -0.10 -0.09 -0.04 3.06 2.85 1oypA1 PHE 20 HD2 0.02 0.01 -0.10 -0.04 7.28 7.18 1oypA1 PHE 20 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1oypA1 PHE 20 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.22 1oypA1 ILE 21 H 0.14 0.10 -0.11 -0.55 8.25 7.82 1oypA1 ILE 21 HA -0.10 0.21 0.81 -0.75 4.18 4.35 1oypA1 ILE 21 HB 0.01 -0.06 0.01 -0.04 1.89 1.81 1oypA1 ILE 21 HG12 0.17 -0.08 -0.05 -0.04 1.49 1.49 1oypA1 ILE 21 HG13 0.09 0.06 -0.13 -0.04 1.21 1.19 1oypA1 ILE 21 HG23 -0.07 -0.00 -0.20 -0.04 0.93 0.62 1oypA1 ILE 21 HD13 0.10 -0.00 -0.08 -0.04 0.88 0.86 1oypA1 SER 22 H -0.01 0.10 0.07 -0.55 8.46 8.08 1oypA1 SER 22 HA 0.02 0.18 0.38 -0.75 4.49 4.31 1oypA1 SER 22 HB2 0.03 -0.04 0.01 -0.04 3.95 3.91 1oypA1 SER 22 HB3 0.01 0.05 0.03 -0.04 3.93 3.99 1oypA1 HIS 23 H 0.12 -0.05 -0.11 -0.55 8.41 7.83 1oypA1 HIS 23 HA -0.01 0.05 0.30 -0.75 4.63 4.21 1oypA1 HIS 23 HB2 -0.01 -0.07 0.07 -0.04 3.26 3.22 1oypA1 HIS 23 HB3 -0.00 -0.00 0.03 -0.04 3.20 3.18 1oypA1 HIS 23 HD2 -0.01 -0.03 -0.12 -0.04 6.97 6.77 1oypA1 HIS 23 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.67 1oypA1 PRO 24 HA -0.10 -0.01 0.41 -0.51 4.44 4.23 1oypA1 PRO 24 HB2 0.03 0.02 -0.26 -0.04 2.28 2.04 1oypA1 PRO 24 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.97 1oypA1 PRO 24 HG2 0.08 -0.02 -0.05 -0.04 2.03 2.00 1oypA1 PRO 24 HG3 0.08 0.02 -0.05 -0.04 2.03 2.04 1oypA1 PRO 24 HD2 0.07 0.27 -0.30 -0.04 3.68 3.68 1oypA1 PRO 24 HD3 0.16 -0.04 -0.03 -0.04 3.65 3.71 1oypA1 GLU 25 H -0.05 0.11 0.35 -0.55 8.60 8.47 1oypA1 GLU 25 HA -0.04 0.11 0.51 -0.75 4.29 4.12 1oypA1 GLU 25 HB2 -0.02 0.02 0.32 -0.04 2.09 2.37 1oypA1 GLU 25 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 1oypA1 GLU 25 HG2 -0.02 -0.01 0.13 -0.04 2.34 2.39 1oypA1 GLU 25 HG3 -0.03 0.06 0.15 -0.04 2.34 2.48 1oypA1 GLY 26 H -0.01 0.25 -0.05 -0.55 8.43 8.07 1oypA1 GLY 26 HA2 -0.02 0.16 0.77 -0.51 4.01 4.41 1oypA1 GLY 26 HA3 -0.03 0.17 0.38 -0.51 4.01 4.02 1oypA1 SER 27 H 0.02 0.25 0.17 -0.55 8.46 8.36 1oypA1 SER 27 HA 0.06 0.26 1.15 -0.75 4.49 5.20 1oypA1 SER 27 HB2 0.08 0.12 -0.03 -0.04 3.95 4.07 1oypA1 SER 27 HB3 0.08 0.07 0.17 -0.04 3.93 4.21 1oypA1 VAL 28 H 0.04 0.83 0.38 -0.55 8.24 8.94 1oypA1 VAL 28 HA 0.07 0.28 0.99 -0.75 4.13 4.72 1oypA1 VAL 28 HB 0.01 0.06 0.10 -0.04 2.12 2.25 1oypA1 VAL 28 HG13 0.07 -0.02 -0.25 -0.04 0.97 0.73 1oypA1 VAL 28 HG23 -0.02 -0.03 -0.33 -0.04 0.95 0.54 1oypA1 LEU 29 H 0.02 0.55 0.19 -0.55 8.37 8.58 1oypA1 LEU 29 HA -0.23 0.17 1.00 -0.75 4.35 4.54 1oypA1 LEU 29 HB2 -1.17 -0.02 0.03 -0.04 1.64 0.44 1oypA1 LEU 29 HB3 -0.21 0.02 0.24 -0.04 1.64 1.65 1oypA1 LEU 29 HG -0.21 0.01 -0.32 -0.04 1.64 1.08 1oypA1 LEU 29 HD13 -0.49 0.01 -0.20 -0.04 0.93 0.22 1oypA1 LEU 29 HD23 -0.39 0.00 -0.06 -0.04 0.89 0.40 1oypA1 ILE 30 H -0.01 0.48 0.23 -0.55 8.25 8.40 1oypA1 ILE 30 HA 0.11 0.27 0.91 -0.75 4.18 4.72 1oypA1 ILE 30 HB 0.25 -0.02 0.04 -0.04 1.89 2.11 1oypA1 ILE 30 HG12 0.02 -0.01 -0.33 -0.04 1.49 1.14 1oypA1 ILE 30 HG13 0.10 0.09 0.02 -0.04 1.21 1.37 1oypA1 ILE 30 HG23 0.06 0.04 0.02 -0.04 0.93 1.00 1oypA1 ILE 30 HD13 0.23 -0.03 -0.07 -0.04 0.88 0.96 1oypA1 THR 31 H -0.12 0.56 0.38 -0.55 8.28 8.55 1oypA1 THR 31 HA -0.05 0.34 1.08 -0.75 4.39 5.01 1oypA1 THR 31 HB -0.08 -0.09 0.13 -0.04 4.32 4.24 1oypA1 THR 31 HG23 -0.04 0.01 -0.20 -0.04 1.22 0.94 1oypA1 ALA 32 H -0.03 0.62 0.07 -0.55 8.40 8.51 1oypA1 ALA 32 HA -0.06 0.31 0.75 -0.75 4.34 4.58 1oypA1 ALA 32 HB3 -0.02 -0.03 0.02 -0.04 1.41 1.34 1oypA1 GLY 33 H -0.04 0.60 0.04 -0.55 8.43 8.49 1oypA1 GLY 33 HA2 -0.02 0.07 0.38 -0.51 4.01 3.93 1oypA1 GLY 33 HA3 -0.01 -0.02 0.60 -0.51 4.01 4.07 1oypA1 ASN 34 H -0.00 0.11 0.26 -0.55 8.53 8.36 1oypA1 ASN 34 HA -0.01 0.23 0.73 -0.75 4.76 4.96 1oypA1 ASN 34 HB2 0.00 -0.07 0.08 -0.04 2.88 2.85 1oypA1 ASN 34 HB3 -0.01 0.00 0.07 -0.04 2.79 2.81 1oypA1 ASN 34 HD21 0.01 0.04 0.00 -0.04 7.03 7.04 1oypA1 ASN 34 HD22 0.01 -0.07 0.04 -0.04 7.74 7.68 1oypA1 THR 35 H -0.01 0.43 -0.07 -0.55 8.28 8.08 1oypA1 THR 35 HA -0.01 0.22 0.61 -0.75 4.39 4.46 1oypA1 THR 35 HB 0.00 0.16 0.17 -0.04 4.32 4.61 1oypA1 THR 35 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.96 1oypA1 LYS 36 H -0.02 0.58 0.35 -0.55 8.42 8.78 1oypA1 LYS 36 HA -0.05 0.37 0.99 -0.75 4.32 4.89 1oypA1 LYS 36 HB2 -0.04 -0.02 0.05 -0.04 1.87 1.82 1oypA1 LYS 36 HB3 -0.07 -0.04 -0.07 -0.04 1.79 1.57 1oypA1 LYS 36 HG2 -0.07 0.01 -0.12 -0.04 1.46 1.24 1oypA1 LYS 36 HG3 -0.04 0.11 -0.33 -0.04 1.46 1.16 1oypA1 LYS 36 HD2 -0.02 0.07 -0.20 -0.04 1.69 1.49 1oypA1 LYS 36 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.46 1oypA1 LYS 36 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.86 1oypA1 LYS 36 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1oypA1 VAL 37 H -0.05 0.68 0.24 -0.55 8.24 8.56 1oypA1 VAL 37 HA -0.05 0.13 1.11 -0.75 4.13 4.56 1oypA1 VAL 37 HB 0.02 -0.00 0.00 -0.04 2.12 2.10 1oypA1 VAL 37 HG13 0.02 0.00 -0.33 -0.04 0.97 0.62 1oypA1 VAL 37 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 1oypA1 ILE 38 H -0.07 0.67 0.33 -0.55 8.25 8.62 1oypA1 ILE 38 HA -0.16 0.15 0.86 -0.75 4.18 4.27 1oypA1 ILE 38 HB -0.02 -0.04 0.22 -0.04 1.89 2.01 1oypA1 ILE 38 HG12 -0.49 0.02 -0.04 -0.04 1.49 0.94 1oypA1 ILE 38 HG13 -0.14 -0.05 0.02 -0.04 1.21 0.99 1oypA1 ILE 38 HG23 0.06 0.00 -0.15 -0.04 0.93 0.81 1oypA1 ILE 38 HD13 0.13 0.00 -0.04 -0.04 0.88 0.94 1oypA1 CYS 39 H -0.02 0.98 0.48 -0.55 8.50 9.39 1oypA1 CYS 39 HA 0.03 0.34 1.19 -0.75 4.58 5.39 1oypA1 CYS 39 HB2 0.02 0.02 0.02 -0.04 2.97 3.00 1oypA1 CYS 39 HB3 0.03 0.01 -0.16 -0.04 2.97 2.81 1oypA1 ASN 40 H 0.05 0.66 0.42 -0.55 8.53 9.11 1oypA1 ASN 40 HA 0.04 0.34 1.22 -0.75 4.76 5.61 1oypA1 ASN 40 HB2 0.06 -0.04 0.12 -0.04 2.88 2.98 1oypA1 ASN 40 HB3 0.06 0.02 0.06 -0.04 2.79 2.88 1oypA1 ASN 40 HD21 0.11 -0.03 -0.11 -0.04 7.03 6.96 1oypA1 ASN 40 HD22 0.07 0.00 -0.07 -0.04 7.74 7.71 1oypA1 ALA 41 H 0.02 0.65 0.38 -0.55 8.40 8.90 1oypA1 ALA 41 HA 0.05 0.40 1.06 -0.75 4.34 5.11 1oypA1 ALA 41 HB3 -0.02 0.01 -0.17 -0.04 1.41 1.19 1oypA1 SER 42 H 0.12 0.68 0.34 -0.55 8.46 9.06 1oypA1 SER 42 HA 0.02 0.06 1.05 -0.75 4.49 4.87 1oypA1 SER 42 HB2 0.13 -0.01 0.08 -0.04 3.95 4.10 1oypA1 SER 42 HB3 0.03 0.09 0.05 -0.04 3.93 4.07 1oypA1 VAL 43 H 0.03 0.18 0.23 -0.55 8.24 8.13 1oypA1 VAL 43 HA 0.09 0.22 0.98 -0.75 4.13 4.67 1oypA1 VAL 43 HB 0.03 0.04 -0.06 -0.04 2.12 2.09 1oypA1 VAL 43 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 1oypA1 VAL 43 HG23 0.01 -0.00 0.10 -0.04 0.95 1.02 1oypA1 GLU 44 H 0.14 0.35 0.29 -0.55 8.60 8.83 1oypA1 GLU 44 HA 0.10 0.16 0.94 -0.75 4.29 4.73 1oypA1 GLU 44 HB2 0.31 0.00 -0.13 -0.04 2.09 2.23 1oypA1 GLU 44 HB3 0.36 0.01 0.12 -0.04 1.99 2.45 1oypA1 GLU 44 HG2 0.14 0.03 -0.40 -0.04 2.34 2.07 1oypA1 GLU 44 HG3 0.10 0.02 -0.04 -0.04 2.34 2.38 1oypA1 ASP 45 H 0.06 0.18 0.08 -0.55 8.40 8.17 1oypA1 ASP 45 HA 0.05 0.18 0.64 -0.75 4.63 4.75 1oypA1 ASP 45 HB2 0.04 -0.05 0.25 -0.04 2.71 2.91 1oypA1 ASP 45 HB3 0.03 0.04 0.16 -0.04 2.70 2.89 1oypA1 ARG 46 H 0.08 0.61 0.30 -0.55 8.46 8.89 1oypA1 ARG 46 HA 0.05 0.06 0.39 -0.75 4.34 4.08 1oypA1 ARG 46 HB2 0.09 0.09 -0.47 -0.04 1.90 1.57 1oypA1 ARG 46 HB3 0.14 -0.04 -0.27 -0.04 1.80 1.59 1oypA1 ARG 46 HG2 0.09 -0.04 -0.09 -0.04 1.67 1.59 1oypA1 ARG 46 HG3 0.07 -0.11 0.04 -0.04 1.67 1.63 1oypA1 ARG 46 HD2 0.04 0.02 0.10 -0.04 3.22 3.34 1oypA1 ARG 46 HD3 0.05 0.05 0.05 -0.04 3.22 3.33 1oypA1 VAL 47 H 0.05 0.27 0.08 -0.55 8.24 8.08 1oypA1 VAL 47 HA 0.02 0.16 0.57 -0.75 4.13 4.12 1oypA1 VAL 47 HB 0.01 -0.11 -0.06 -0.04 2.12 1.92 1oypA1 VAL 47 HG13 -0.07 0.04 -0.14 -0.04 0.97 0.75 1oypA1 VAL 47 HG23 0.04 0.05 -0.29 -0.04 0.95 0.71 1oypA1 PRO 48 HA 0.01 0.12 0.35 -0.51 4.44 4.41 1oypA1 PRO 48 HB2 -0.19 -0.03 0.07 -0.04 2.28 2.09 1oypA1 PRO 48 HB3 -0.15 0.04 0.08 -0.04 2.02 1.95 1oypA1 PRO 48 HG2 -0.57 -0.07 -0.05 -0.04 2.03 1.30 1oypA1 PRO 48 HG3 -0.90 0.06 0.01 -0.04 2.03 1.16 1oypA1 PRO 48 HD2 -0.16 0.15 0.14 -0.04 3.68 3.77 1oypA1 PRO 48 HD3 -0.11 0.14 0.06 -0.04 3.65 3.70 1oypA1 PRO 49 HA 0.01 0.16 0.35 -0.51 4.44 4.45 1oypA1 PRO 49 HB2 0.06 -0.02 0.02 -0.04 2.28 2.30 1oypA1 PRO 49 HB3 0.01 0.06 0.06 -0.04 2.02 2.10 1oypA1 PRO 49 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 1oypA1 PRO 49 HG3 0.04 0.07 0.07 -0.04 2.03 2.16 1oypA1 PRO 49 HD2 0.12 0.06 0.17 -0.04 3.68 3.99 1oypA1 PRO 49 HD3 0.05 0.11 0.18 -0.04 3.65 3.95 1oypA1 PHE 50 H 0.44 -0.01 -0.32 -0.55 8.34 7.91 1oypA1 PHE 50 HA -0.17 0.01 0.29 -0.75 4.62 4.00 1oypA1 PHE 50 HB2 -0.53 -0.07 -0.04 -0.04 3.15 2.47 1oypA1 PHE 50 HB3 -0.43 0.04 -0.08 -0.04 3.06 2.56 1oypA1 PHE 50 HD2 -0.32 -0.03 0.01 -0.04 7.28 6.89 1oypA1 PHE 50 HE2 -0.09 -0.00 0.00 -0.04 7.38 7.25 1oypA1 PHE 50 HZ -0.04 -0.01 0.00 -0.04 7.32 7.22 1oypA1 LEU 51 H -0.06 0.11 -0.46 -0.55 8.37 7.41 1oypA1 LEU 51 HA -0.03 0.23 0.89 -0.75 4.35 4.69 1oypA1 LEU 51 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.63 1oypA1 LEU 51 HB3 -0.02 -0.20 0.10 -0.04 1.64 1.48 1oypA1 LEU 51 HG -0.05 0.05 -0.22 -0.04 1.64 1.39 1oypA1 LEU 51 HD13 -0.28 -0.03 -0.10 -0.04 0.93 0.48 1oypA1 LEU 51 HD23 0.04 0.08 0.00 -0.04 0.89 0.97 1oypA1 ARG 52 H -0.02 0.04 0.03 -0.55 8.46 7.96 1oypA1 ARG 52 HA 0.00 -0.06 0.35 -0.75 4.34 3.88 1oypA1 ARG 52 HB2 -0.00 0.17 -0.40 -0.04 1.90 1.62 1oypA1 ARG 52 HB3 -0.00 0.09 0.32 -0.04 1.80 2.17 1oypA1 ARG 52 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 1oypA1 ARG 52 HG3 0.01 -0.08 0.03 -0.04 1.67 1.59 1oypA1 ARG 52 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 1oypA1 ARG 52 HD3 0.02 -0.07 0.00 -0.04 3.22 3.13 1oypA1 GLY 53 H 0.01 0.03 0.10 -0.55 8.43 8.02 1oypA1 GLY 53 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 1oypA1 GLY 53 HA3 0.00 0.28 0.77 -0.51 4.01 4.55 1oypA1 GLY 54 H 0.00 -0.04 -0.18 -0.55 8.43 7.66 1oypA1 GLY 54 HA2 0.00 0.20 0.51 -0.51 4.01 4.21 1oypA1 GLY 54 HA3 0.01 0.03 0.25 -0.51 4.01 3.79 1oypA1 GLY 55 H 0.01 -0.06 -0.11 -0.55 8.43 7.72 1oypA1 GLY 55 HA2 0.02 -0.01 0.28 -0.51 4.01 3.79 1oypA1 GLY 55 HA3 0.02 0.22 0.59 -0.51 4.01 4.33 1oypA1 LYS 56 H 0.03 0.06 -0.49 -0.55 8.42 7.47 1oypA1 LYS 56 HA 0.04 0.23 0.68 -0.75 4.32 4.51 1oypA1 LYS 56 HB2 0.07 -0.05 -0.25 -0.04 1.87 1.60 1oypA1 LYS 56 HB3 0.04 -0.02 -0.13 -0.04 1.79 1.64 1oypA1 LYS 56 HG2 0.04 -0.03 -0.07 -0.04 1.46 1.36 1oypA1 LYS 56 HG3 0.08 0.07 -0.05 -0.04 1.46 1.52 1oypA1 LYS 56 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.65 1oypA1 LYS 56 HD3 0.07 -0.00 -0.03 -0.04 1.68 1.67 1oypA1 LYS 56 HE2 0.19 0.06 -0.04 -0.04 2.99 3.15 1oypA1 LYS 56 HE3 0.10 -0.06 -0.07 -0.04 2.99 2.92 1oypA1 GLY 57 H 0.05 0.71 0.11 -0.55 8.43 8.75 1oypA1 GLY 57 HA2 0.08 -0.07 0.56 -0.51 4.01 4.07 1oypA1 GLY 57 HA3 0.05 0.11 0.48 -0.51 4.01 4.15 1oypA1 TRP 58 H 0.10 0.49 0.38 -0.55 7.97 8.39 1oypA1 TRP 58 HA -0.11 0.11 0.71 -0.75 4.62 4.57 1oypA1 TRP 58 HB2 -0.12 0.07 -0.15 -0.04 3.23 2.98 1oypA1 TRP 58 HB3 -0.20 -0.01 0.09 -0.04 3.23 3.07 1oypA1 TRP 58 HD1 -0.41 -0.04 -0.15 -0.04 7.22 6.58 1oypA1 TRP 58 HE1 -0.38 -0.04 -0.07 -0.04 10.20 9.67 1oypA1 TRP 58 HE3 -0.08 0.20 0.15 -0.04 7.59 7.82 1oypA1 TRP 58 HZ2 -0.26 -0.03 0.01 -0.04 7.44 7.11 1oypA1 TRP 58 HZ3 -0.02 0.01 0.02 -0.04 7.13 7.10 1oypA1 TRP 58 HH2 -0.04 -0.01 0.01 -0.04 7.19 7.11 1oypA1 ILE 59 H -1.63 0.26 0.14 -0.55 8.25 6.46 1oypA1 ILE 59 HA -0.41 0.16 0.94 -0.75 4.18 4.12 1oypA1 ILE 59 HB -0.52 0.00 0.11 -0.04 1.89 1.44 1oypA1 ILE 59 HG12 -0.19 0.03 -0.02 -0.04 1.49 1.27 1oypA1 ILE 59 HG13 -0.24 -0.02 -0.69 -0.04 1.21 0.22 1oypA1 ILE 59 HG23 -0.25 0.01 -0.14 -0.04 0.93 0.51 1oypA1 ILE 59 HD13 -0.17 -0.00 -0.21 -0.04 0.88 0.45 1oypA1 THR 60 H -0.48 0.42 0.18 -0.55 8.28 7.84 1oypA1 THR 60 HA -0.31 0.15 1.00 -0.75 4.39 4.47 1oypA1 THR 60 HB -0.15 -0.00 -0.06 -0.04 4.32 4.07 1oypA1 THR 60 HG23 -1.16 -0.02 -0.08 -0.04 1.22 -0.08 1oypA1 ALA 61 H -0.07 0.19 0.24 -0.55 8.40 8.22 1oypA1 ALA 61 HA 0.06 0.26 1.22 -0.75 4.34 5.14 1oypA1 ALA 61 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 1oypA1 GLU 62 H 0.13 0.56 0.38 -0.55 8.60 9.12 1oypA1 GLU 62 HA 0.14 0.11 0.86 -0.75 4.29 4.65 1oypA1 GLU 62 HB2 0.16 0.07 0.15 -0.04 2.09 2.42 1oypA1 GLU 62 HB3 0.11 -0.02 -0.01 -0.04 1.99 2.03 1oypA1 GLU 62 HG2 0.16 -0.00 0.04 -0.04 2.34 2.50 1oypA1 GLU 62 HG3 0.28 0.04 -0.30 -0.04 2.34 2.32 1oypA1 TYR 63 H 0.19 0.25 0.19 -0.55 8.29 8.37 1oypA1 TYR 63 HA 0.03 0.38 1.06 -0.75 4.56 5.28 1oypA1 TYR 63 HB2 0.03 0.01 -0.20 -0.04 3.06 2.85 1oypA1 TYR 63 HB3 0.03 0.03 0.04 -0.04 2.98 3.04 1oypA1 TYR 63 HD2 0.02 0.01 -0.14 -0.04 7.15 7.00 1oypA1 TYR 63 HE2 0.02 -0.02 -0.18 -0.04 6.85 6.63 1oypA1 SER 64 H -0.54 0.50 0.37 -0.55 8.46 8.25 1oypA1 SER 64 HA -0.09 0.09 0.71 -0.75 4.49 4.45 1oypA1 SER 64 HB2 -0.06 0.05 0.08 -0.04 3.95 3.99 1oypA1 SER 64 HB3 -0.04 0.04 -0.22 -0.04 3.93 3.67 1oypA1 MET 65 H -0.08 0.25 0.19 -0.55 8.47 8.27 1oypA1 MET 65 HA -0.16 0.22 0.96 -0.75 4.52 4.78 1oypA1 MET 65 HB2 -0.08 -0.01 -0.09 -0.04 2.15 1.93 1oypA1 MET 65 HB3 0.00 0.03 0.04 -0.04 2.03 2.06 1oypA1 MET 65 HG2 -0.01 0.02 -0.06 -0.04 2.63 2.54 1oypA1 MET 65 HG3 -0.04 -0.20 0.17 -0.04 2.56 2.45 1oypA1 MET 65 HE3 0.08 -0.01 -0.03 -0.04 2.10 2.10 1oypA1 LEU 66 H -0.05 0.09 0.07 -0.55 8.37 7.93 1oypA1 LEU 66 HA -0.03 0.16 0.22 -0.75 4.35 3.95 1oypA1 LEU 66 HB2 -0.04 -0.05 0.08 -0.04 1.64 1.59 1oypA1 LEU 66 HB3 -0.03 0.07 0.08 -0.04 1.64 1.72 1oypA1 LEU 66 HG -0.05 -0.08 -0.01 -0.04 1.64 1.47 1oypA1 LEU 66 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1oypA1 LEU 66 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 1oypA1 SER 84 HA 0.06 -0.03 0.21 -0.75 4.49 3.98 1oypA1 SER 84 HB2 0.04 0.04 0.07 -0.04 3.95 4.06 1oypA1 SER 84 HB3 0.04 0.05 0.09 -0.04 3.93 4.06 1oypA1 GLY 85 H 0.03 0.27 0.15 -0.55 8.43 8.33 1oypA1 GLY 85 HA2 0.03 0.15 0.52 -0.51 4.01 4.20 1oypA1 GLY 85 HA3 0.03 0.07 0.38 -0.51 4.01 3.97 1oypA1 ARG 86 H 0.03 0.17 0.05 -0.55 8.46 8.16 1oypA1 ARG 86 HA 0.01 0.14 0.57 -0.75 4.34 4.30 1oypA1 ARG 86 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 1oypA1 ARG 86 HB3 0.01 0.07 0.06 -0.04 1.80 1.91 1oypA1 ARG 86 HG2 0.04 0.01 0.08 -0.04 1.67 1.76 1oypA1 ARG 86 HG3 0.06 0.02 -0.10 -0.04 1.67 1.60 1oypA1 ARG 86 HD2 0.03 0.02 -0.02 -0.04 3.22 3.20 1oypA1 ARG 86 HD3 0.05 0.05 -0.02 -0.04 3.22 3.27 1oypA1 THR 87 H 0.05 0.10 -0.48 -0.55 8.28 7.40 1oypA1 THR 87 HA 0.10 0.01 0.33 -0.75 4.39 4.08 1oypA1 THR 87 HB 0.08 0.10 0.05 -0.04 4.32 4.51 1oypA1 THR 87 HG23 0.17 0.02 -0.08 -0.04 1.22 1.28 1oypA1 MET 88 H 0.04 0.42 -0.33 -0.55 8.47 8.05 1oypA1 MET 88 HA 0.05 0.07 0.40 -0.75 4.52 4.28 1oypA1 MET 88 HB2 0.04 0.19 0.18 -0.04 2.15 2.52 1oypA1 MET 88 HB3 0.03 0.04 0.06 -0.04 2.03 2.13 1oypA1 MET 88 HG2 0.04 0.00 -0.00 -0.04 2.63 2.63 1oypA1 MET 88 HG3 0.05 -0.04 0.06 -0.04 2.56 2.59 1oypA1 MET 88 HE3 0.07 -0.01 0.02 -0.04 2.10 2.13 1oypA1 GLU 89 H 0.01 0.20 -0.28 -0.55 8.60 7.98 1oypA1 GLU 89 HA -0.00 0.08 0.38 -0.75 4.29 4.00 1oypA1 GLU 89 HB2 -0.00 0.07 0.13 -0.04 2.09 2.24 1oypA1 GLU 89 HB3 -0.02 0.02 0.22 -0.04 1.99 2.17 1oypA1 GLU 89 HG2 -0.03 -0.03 -0.33 -0.04 2.34 1.91 1oypA1 GLU 89 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 1oypA1 ILE 90 H -0.08 0.65 0.01 -0.55 8.25 8.28 1oypA1 ILE 90 HA -0.14 -0.03 0.31 -0.75 4.18 3.57 1oypA1 ILE 90 HB -0.40 0.12 0.06 -0.04 1.89 1.64 1oypA1 ILE 90 HG12 -0.21 -0.08 0.01 -0.04 1.49 1.17 1oypA1 ILE 90 HG13 -0.15 0.20 0.10 -0.04 1.21 1.33 1oypA1 ILE 90 HG23 -0.75 -0.02 -0.16 -0.04 0.93 -0.04 1oypA1 ILE 90 HD13 -0.33 -0.04 -0.10 -0.04 0.88 0.37 1oypA1 GLN 91 H -0.05 0.49 -0.51 -0.55 8.47 7.85 1oypA1 GLN 91 HA 0.01 -0.07 0.25 -0.75 4.36 3.79 1oypA1 GLN 91 HB2 0.05 0.33 0.22 -0.04 2.15 2.71 1oypA1 GLN 91 HB3 0.04 0.11 0.09 -0.04 2.02 2.22 1oypA1 GLN 91 HG2 0.08 0.20 0.07 -0.04 2.40 2.70 1oypA1 GLN 91 HG3 0.10 -0.20 -0.17 -0.04 2.39 2.08 1oypA1 GLN 91 HE21 0.10 -0.03 0.06 -0.04 6.97 7.06 1oypA1 GLN 91 HE22 0.10 0.06 0.09 -0.04 7.69 7.91 1oypA1 ARG 92 H -0.01 0.56 -0.10 -0.55 8.46 8.37 1oypA1 ARG 92 HA -0.01 0.03 0.55 -0.75 4.34 4.16 1oypA1 ARG 92 HB2 0.00 0.08 0.14 -0.04 1.90 2.08 1oypA1 ARG 92 HB3 0.02 -0.05 0.07 -0.04 1.80 1.79 1oypA1 ARG 92 HG2 0.04 -0.04 0.05 -0.04 1.67 1.69 1oypA1 ARG 92 HG3 0.03 0.28 0.13 -0.04 1.67 2.06 1oypA1 ARG 92 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1oypA1 ARG 92 HD3 0.05 -0.02 0.01 -0.04 3.22 3.23 1oypA1 LEU 93 H -0.04 0.47 -0.17 -0.55 8.37 8.09 1oypA1 LEU 93 HA -0.03 0.03 0.35 -0.75 4.35 3.94 1oypA1 LEU 93 HB2 -0.06 0.03 0.05 -0.04 1.64 1.62 1oypA1 LEU 93 HB3 -0.07 0.05 0.03 -0.04 1.64 1.62 1oypA1 LEU 93 HG -0.03 0.00 -0.08 -0.04 1.64 1.49 1oypA1 LEU 93 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.67 1oypA1 LEU 93 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.72 1oypA1 ILE 94 H -0.05 0.57 -0.15 -0.55 8.25 8.07 1oypA1 ILE 94 HA -0.03 0.01 0.35 -0.75 4.18 3.75 1oypA1 ILE 94 HB -0.01 0.10 0.02 -0.04 1.89 1.96 1oypA1 ILE 94 HG12 -0.00 -0.06 -0.12 -0.04 1.49 1.27 1oypA1 ILE 94 HG13 -0.06 0.10 -0.02 -0.04 1.21 1.19 1oypA1 ILE 94 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.67 1oypA1 ILE 94 HD13 0.05 -0.02 -0.17 -0.04 0.88 0.70 1oypA1 GLY 95 H -0.07 0.38 -0.17 -0.55 8.43 8.03 1oypA1 GLY 95 HA2 -0.19 0.03 0.34 -0.51 4.01 3.68 1oypA1 GLY 95 HA3 -0.19 0.07 0.33 -0.51 4.01 3.71 1oypA1 ARG 96 H -0.09 0.55 -0.23 -0.55 8.46 8.14 1oypA1 ARG 96 HA -0.12 0.03 0.42 -0.75 4.34 3.91 1oypA1 ARG 96 HB2 -0.04 0.35 0.19 -0.04 1.90 2.36 1oypA1 ARG 96 HB3 -0.04 -0.01 -0.00 -0.04 1.80 1.72 1oypA1 ARG 96 HG2 -0.02 -0.00 0.01 -0.04 1.67 1.61 1oypA1 ARG 96 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.62 1oypA1 ARG 96 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 1oypA1 ARG 96 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1oypA1 ALA 97 H -0.06 0.52 -0.15 -0.55 8.40 8.16 1oypA1 ALA 97 HA -0.04 0.04 0.33 -0.75 4.34 3.92 1oypA1 ALA 97 HB3 -0.03 -0.00 0.00 -0.04 1.41 1.34 1oypA1 LEU 98 H -0.07 0.49 -0.20 -0.55 8.37 8.04 1oypA1 LEU 98 HA 0.00 0.03 0.36 -0.75 4.35 3.99 1oypA1 LEU 98 HB2 -0.13 0.09 0.06 -0.04 1.64 1.62 1oypA1 LEU 98 HB3 -0.07 -0.03 -0.09 -0.04 1.64 1.41 1oypA1 LEU 98 HG -0.02 0.08 -0.00 -0.04 1.64 1.66 1oypA1 LEU 98 HD13 -0.05 -0.03 -0.18 -0.04 0.93 0.63 1oypA1 LEU 98 HD23 0.09 -0.02 -0.14 -0.04 0.89 0.78 1oypA1 ARG 99 H -0.17 0.52 -0.20 -0.55 8.46 8.06 1oypA1 ARG 99 HA -0.15 0.01 0.42 -0.75 4.34 3.86 1oypA1 ARG 99 HB2 -0.22 0.14 0.13 -0.04 1.90 1.91 1oypA1 ARG 99 HB3 -0.19 -0.05 0.10 -0.04 1.80 1.62 1oypA1 ARG 99 HG2 -0.45 -0.10 0.05 -0.04 1.67 1.14 1oypA1 ARG 99 HG3 -0.48 0.20 0.16 -0.04 1.67 1.51 1oypA1 ARG 99 HD2 -0.60 -0.02 0.05 -0.04 3.22 2.61 1oypA1 ARG 99 HD3 -1.56 -0.16 0.11 -0.04 3.22 1.57 1oypA1 ALA 100 H -0.07 0.28 -0.72 -0.55 8.40 7.35 1oypA1 ALA 100 HA -0.03 0.03 0.44 -0.75 4.34 4.02 1oypA1 ALA 100 HB3 -0.03 0.07 0.08 -0.04 1.41 1.49 1oypA1 VAL 101 H -0.03 0.42 -0.34 -0.55 8.24 7.74 1oypA1 VAL 101 HA -0.02 0.18 0.89 -0.75 4.13 4.43 1oypA1 VAL 101 HB 0.00 -0.05 0.22 -0.04 2.12 2.25 1oypA1 VAL 101 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.61 1oypA1 VAL 101 HG23 0.02 0.02 -0.03 -0.04 0.95 0.91 1oypA1 VAL 102 H -0.03 0.36 -0.31 -0.55 8.24 7.71 1oypA1 VAL 102 HA -0.02 0.20 0.86 -0.75 4.13 4.41 1oypA1 VAL 102 HB -0.07 -0.00 -0.01 -0.04 2.12 1.99 1oypA1 VAL 102 HG13 -0.05 -0.04 -0.42 -0.04 0.97 0.42 1oypA1 VAL 102 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 1oypA1 ASP 103 H -0.02 0.60 0.06 -0.55 8.40 8.49 1oypA1 ASP 103 HA -0.00 0.09 0.55 -0.75 4.63 4.52 1oypA1 ASP 103 HB2 -0.00 0.14 0.13 -0.04 2.71 2.94 1oypA1 ASP 103 HB3 -0.01 0.01 0.25 -0.04 2.70 2.92 1oypA1 LEU 104 H 0.00 0.38 0.20 -0.55 8.37 8.41 1oypA1 LEU 104 HA 0.00 0.06 0.21 -0.75 4.35 3.87 1oypA1 LEU 104 HB2 0.06 -0.04 0.02 -0.04 1.64 1.64 1oypA1 LEU 104 HB3 0.09 0.16 -0.11 -0.04 1.64 1.73 1oypA1 LEU 104 HG 0.01 0.10 0.14 -0.04 1.64 1.85 1oypA1 LEU 104 HD13 0.16 0.04 0.02 -0.04 0.93 1.10 1oypA1 LEU 104 HD23 -0.08 -0.03 -0.16 -0.04 0.89 0.58 1oypA1 GLU 105 H 0.02 0.08 -0.31 -0.55 8.60 7.85 1oypA1 GLU 105 HA 0.02 0.12 0.52 -0.75 4.29 4.20 1oypA1 GLU 105 HB2 0.01 -0.00 0.00 -0.04 2.09 2.06 1oypA1 GLU 105 HB3 0.02 0.08 -0.02 -0.04 1.99 2.02 1oypA1 GLU 105 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.23 1oypA1 GLU 105 HG3 0.03 -0.05 0.00 -0.04 2.34 2.28 1oypA1 LYS 106 H 0.00 0.17 -0.15 -0.55 8.42 7.89 1oypA1 LYS 106 HA 0.00 0.11 0.44 -0.75 4.32 4.12 1oypA1 LYS 106 HB2 -0.01 0.04 0.07 -0.04 1.87 1.94 1oypA1 LYS 106 HB3 -0.01 0.08 -0.19 -0.04 1.79 1.62 1oypA1 LYS 106 HG2 0.00 0.03 -0.04 -0.04 1.46 1.41 1oypA1 LYS 106 HG3 0.00 -0.12 -0.02 -0.04 1.46 1.28 1oypA1 LYS 106 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.66 1oypA1 LYS 106 HD3 -0.00 0.05 -0.17 -0.04 1.68 1.52 1oypA1 LYS 106 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1oypA1 LYS 106 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 1oypA1 LEU 107 H -0.00 0.18 -0.40 -0.55 8.37 7.60 1oypA1 LEU 107 HA -0.01 0.06 0.44 -0.75 4.35 4.08 1oypA1 LEU 107 HB2 -0.02 -0.09 -0.05 -0.04 1.64 1.43 1oypA1 LEU 107 HB3 -0.00 0.09 0.08 -0.04 1.64 1.77 1oypA1 LEU 107 HG -0.00 0.12 -0.16 -0.04 1.64 1.56 1oypA1 LEU 107 HD13 -0.03 -0.02 -0.00 -0.04 0.93 0.84 1oypA1 LEU 107 HD23 -0.03 -0.05 -0.09 -0.04 0.89 0.67 1oypA1 GLY 108 H 0.01 0.13 -0.43 -0.55 8.43 7.60 1oypA1 GLY 108 HA2 0.01 0.13 0.36 -0.51 4.01 4.00 1oypA1 GLY 108 HA3 0.01 0.14 0.47 -0.51 4.01 4.13 1oypA1 GLU 109 H 0.02 0.13 0.04 -0.55 8.60 8.24 1oypA1 GLU 109 HA 0.04 0.05 0.08 -0.75 4.29 3.70 1oypA1 GLU 109 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 1oypA1 GLU 109 HB3 0.02 0.04 0.16 -0.04 1.99 2.17 1oypA1 GLU 109 HG2 0.02 0.03 -0.11 -0.04 2.34 2.24 1oypA1 GLU 109 HG3 0.03 0.11 -0.16 -0.04 2.34 2.28 1oypA1 ARG 110 H 0.04 0.29 0.39 -0.55 8.46 8.63 1oypA1 ARG 110 HA 0.05 0.13 0.91 -0.75 4.34 4.67 1oypA1 ARG 110 HB2 0.02 0.02 -0.09 -0.04 1.90 1.81 1oypA1 ARG 110 HB3 0.03 -0.17 0.06 -0.04 1.80 1.68 1oypA1 ARG 110 HG2 0.03 -0.03 -0.18 -0.04 1.67 1.44 1oypA1 ARG 110 HG3 0.02 -0.08 -0.85 -0.04 1.67 0.72 1oypA1 ARG 110 HD2 0.00 0.03 -0.08 -0.04 3.22 3.14 1oypA1 ARG 110 HD3 0.01 -0.13 -0.11 -0.04 3.22 2.94 1oypA1 THR 111 H 0.05 0.28 0.32 -0.55 8.28 8.38 1oypA1 THR 111 HA -0.04 0.23 0.97 -0.75 4.39 4.80 1oypA1 THR 111 HB 0.09 -0.05 0.14 -0.04 4.32 4.45 1oypA1 THR 111 HG23 -0.62 -0.04 -0.22 -0.04 1.22 0.31 1oypA1 ILE 112 H -0.15 0.61 0.33 -0.55 8.25 8.48 1oypA1 ILE 112 HA 0.01 0.22 0.88 -0.75 4.18 4.54 1oypA1 ILE 112 HB -0.14 -0.05 0.25 -0.04 1.89 1.90 1oypA1 ILE 112 HG12 -0.04 -0.00 -0.07 -0.04 1.49 1.34 1oypA1 ILE 112 HG13 -0.06 0.02 0.00 -0.04 1.21 1.12 1oypA1 ILE 112 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.65 1oypA1 ILE 112 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.70 1oypA1 TRP 113 H 0.28 0.71 0.40 -0.55 7.97 8.81 1oypA1 TRP 113 HA -0.00 0.17 0.73 -0.75 4.62 4.76 1oypA1 TRP 113 HB2 0.00 -0.04 0.17 -0.04 3.23 3.32 1oypA1 TRP 113 HB3 0.01 -0.02 -0.06 -0.04 3.23 3.13 1oypA1 TRP 113 HD1 0.02 0.12 -0.04 -0.04 7.22 7.28 1oypA1 TRP 113 HE1 0.04 -0.00 -0.10 -0.04 10.20 10.09 1oypA1 TRP 113 HE3 0.03 0.04 -0.12 -0.04 7.59 7.49 1oypA1 TRP 113 HZ2 0.04 -0.01 -0.11 -0.04 7.44 7.33 1oypA1 TRP 113 HZ3 0.04 -0.00 -0.11 -0.04 7.13 7.02 1oypA1 TRP 113 HH2 0.04 -0.02 -0.07 -0.04 7.19 7.10 1oypA1 ILE 114 H 0.09 0.68 0.51 -0.55 8.25 8.99 1oypA1 ILE 114 HA 0.07 0.30 1.07 -0.75 4.18 4.86 1oypA1 ILE 114 HB 0.01 -0.11 0.14 -0.04 1.89 1.89 1oypA1 ILE 114 HG12 -0.05 0.14 -0.20 -0.04 1.49 1.33 1oypA1 ILE 114 HG13 -0.06 -0.05 -0.16 -0.04 1.21 0.91 1oypA1 ILE 114 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 1oypA1 ILE 114 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 1oypA1 ASP 115 H 0.08 0.81 0.37 -0.55 8.40 9.12 1oypA1 ASP 115 HA 0.10 0.15 1.06 -0.75 4.63 5.20 1oypA1 ASP 115 HB2 0.07 -0.02 0.14 -0.04 2.71 2.87 1oypA1 ASP 115 HB3 0.06 -0.02 -0.03 -0.04 2.70 2.67 1oypA1 CYS 116 H 0.08 0.76 0.32 -0.55 8.50 9.12 1oypA1 CYS 116 HA 0.03 0.34 1.13 -0.75 4.58 5.33 1oypA1 CYS 116 HB2 0.21 0.04 0.23 -0.04 2.97 3.41 1oypA1 CYS 116 HB3 0.14 -0.09 0.01 -0.04 2.97 2.98 1oypA1 ASP 117 H -0.02 0.75 0.28 -0.55 8.40 8.86 1oypA1 ASP 117 HA -0.15 0.17 1.01 -0.75 4.63 4.90 1oypA1 ASP 117 HB2 -0.02 0.01 -0.09 -0.04 2.71 2.56 1oypA1 ASP 117 HB3 -0.02 -0.01 0.16 -0.04 2.70 2.79 1oypA1 VAL 118 H -0.24 0.59 0.27 -0.55 8.24 8.32 1oypA1 VAL 118 HA -0.07 0.11 0.79 -0.75 4.13 4.21 1oypA1 VAL 118 HB -0.14 -0.08 0.31 -0.04 2.12 2.16 1oypA1 VAL 118 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.69 1oypA1 VAL 118 HG23 -0.16 0.02 -0.01 -0.04 0.95 0.75 1oypA1 ILE 119 H -0.05 0.53 0.40 -0.55 8.25 8.58 1oypA1 ILE 119 HA -0.03 0.16 0.78 -0.75 4.18 4.32 1oypA1 ILE 119 HB -0.01 0.01 0.10 -0.04 1.89 1.95 1oypA1 ILE 119 HG12 -0.07 -0.00 -0.06 -0.04 1.49 1.32 1oypA1 ILE 119 HG13 -0.04 0.04 -0.13 -0.04 1.21 1.04 1oypA1 ILE 119 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 1oypA1 ILE 119 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.72 1oypA1 GLN 120 H -0.04 0.23 0.05 -0.55 8.47 8.17 1oypA1 GLN 120 HA -0.03 0.08 0.58 -0.75 4.36 4.23 1oypA1 GLN 120 HB2 -0.02 0.13 -0.08 -0.04 2.15 2.14 1oypA1 GLN 120 HB3 -0.03 -0.08 0.16 -0.04 2.02 2.03 1oypA1 GLN 120 HG2 -0.02 0.36 -0.04 -0.04 2.40 2.66 1oypA1 GLN 120 HG3 -0.03 -0.08 0.01 -0.04 2.39 2.25 1oypA1 GLN 120 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.87 1oypA1 GLN 120 HE22 -0.01 0.41 0.10 -0.04 7.69 8.15 1oypA1 ALA 121 H -0.04 0.21 0.10 -0.55 8.40 8.12 1oypA1 ALA 121 HA 0.00 0.09 0.89 -0.75 4.34 4.57 1oypA1 ALA 121 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 1oypA1 ASP 122 H 0.03 0.20 0.05 -0.55 8.40 8.13 1oypA1 ASP 122 HA 0.05 0.11 0.63 -0.75 4.63 4.66 1oypA1 ASP 122 HB2 -0.00 0.18 -0.34 -0.04 2.71 2.52 1oypA1 ASP 122 HB3 0.02 0.01 0.02 -0.04 2.70 2.70 1oypA1 GLY 123 H 0.12 0.06 -0.01 -0.55 8.43 8.05 1oypA1 GLY 123 HA2 0.10 -0.03 0.28 -0.51 4.01 3.85 1oypA1 GLY 123 HA3 0.07 0.17 0.38 -0.51 4.01 4.12 1oypA1 GLY 124 H 0.04 0.12 0.10 -0.55 8.43 8.14 1oypA1 GLY 124 HA2 0.02 -0.05 0.32 -0.51 4.01 3.79 1oypA1 GLY 124 HA3 0.02 0.23 0.40 -0.51 4.01 4.15 1oypA1 THR 125 H 0.07 0.04 -0.14 -0.55 8.28 7.71 1oypA1 THR 125 HA 0.07 0.24 0.43 -0.75 4.39 4.38 1oypA1 THR 125 HB 0.13 0.09 -0.03 -0.04 4.32 4.47 1oypA1 THR 125 HG23 0.06 0.00 -0.06 -0.04 1.22 1.18 1oypA1 ARG 126 H 0.06 0.04 -0.08 -0.55 8.46 7.92 1oypA1 ARG 126 HA 0.02 0.18 0.42 -0.75 4.34 4.21 1oypA1 ARG 126 HB2 -0.15 0.10 -0.01 -0.04 1.90 1.79 1oypA1 ARG 126 HB3 -0.07 -0.02 0.03 -0.04 1.80 1.70 1oypA1 ARG 126 HG2 -0.01 -0.17 -0.04 -0.04 1.67 1.41 1oypA1 ARG 126 HG3 -0.03 0.10 -0.39 -0.04 1.67 1.31 1oypA1 ARG 126 HD2 -0.03 0.04 -0.10 -0.04 3.22 3.10 1oypA1 ARG 126 HD3 -0.07 0.06 -0.09 -0.04 3.22 3.07 1oypA1 THR 127 H 0.02 -0.02 -0.31 -0.55 8.28 7.43 1oypA1 THR 127 HA 0.01 0.15 0.32 -0.75 4.39 4.12 1oypA1 THR 127 HB 0.01 0.13 -0.47 -0.04 4.32 3.95 1oypA1 THR 127 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1oypA1 ALA 128 H 0.05 0.24 -0.40 -0.55 8.40 7.74 1oypA1 ALA 128 HA 0.07 0.10 0.41 -0.75 4.34 4.16 1oypA1 ALA 128 HB3 0.05 0.05 0.04 -0.04 1.41 1.51 1oypA1 SER 129 H 0.09 0.45 -0.25 -0.55 8.46 8.20 1oypA1 SER 129 HA 0.09 0.02 0.25 -0.75 4.49 4.10 1oypA1 SER 129 HB2 0.11 0.13 0.06 -0.04 3.95 4.21 1oypA1 SER 129 HB3 0.16 -0.01 -0.05 -0.04 3.93 3.98 1oypA1 ILE 130 H 0.05 0.30 -0.51 -0.55 8.25 7.54 1oypA1 ILE 130 HA 0.04 0.04 0.34 -0.75 4.18 3.85 1oypA1 ILE 130 HB 0.02 0.12 0.06 -0.04 1.89 2.05 1oypA1 ILE 130 HG12 -0.00 0.00 -0.07 -0.04 1.49 1.38 1oypA1 ILE 130 HG13 0.00 0.07 -0.03 -0.04 1.21 1.21 1oypA1 ILE 130 HG23 0.00 0.00 -0.28 -0.04 0.93 0.61 1oypA1 ILE 130 HD13 -0.02 -0.03 -0.17 -0.04 0.88 0.63 1oypA1 THR 131 H 0.07 0.39 -0.10 -0.55 8.28 8.08 1oypA1 THR 131 HA 0.07 0.12 0.50 -0.75 4.39 4.33 1oypA1 THR 131 HB 0.14 0.07 0.21 -0.04 4.32 4.70 1oypA1 THR 131 HG23 0.21 -0.00 -0.04 -0.04 1.22 1.35 1oypA1 GLY 132 H 0.10 0.76 -0.07 -0.55 8.43 8.68 1oypA1 GLY 132 HA2 0.06 0.03 0.45 -0.51 4.01 4.04 1oypA1 GLY 132 HA3 0.09 0.02 0.24 -0.51 4.01 3.85 1oypA1 ALA 133 H 0.07 0.75 -0.11 -0.55 8.40 8.55 1oypA1 ALA 133 HA 0.02 -0.02 0.31 -0.75 4.34 3.89 1oypA1 ALA 133 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 1oypA1 PHE 134 H 0.16 0.48 -0.33 -0.55 8.34 8.09 1oypA1 PHE 134 HA -0.07 0.02 0.35 -0.75 4.62 4.15 1oypA1 PHE 134 HB2 -0.05 0.04 0.11 -0.04 3.15 3.21 1oypA1 PHE 134 HB3 -0.05 0.16 0.18 -0.04 3.06 3.31 1oypA1 PHE 134 HD2 -0.07 0.03 -0.02 -0.04 7.28 7.17 1oypA1 PHE 134 HE2 -0.36 0.06 -0.03 -0.04 7.38 7.02 1oypA1 PHE 134 HZ -0.65 0.03 -0.14 -0.04 7.32 6.52 1oypA1 LEU 135 H 0.03 0.35 -0.15 -0.55 8.37 8.05 1oypA1 LEU 135 HA -0.27 0.04 0.37 -0.75 4.35 3.73 1oypA1 LEU 135 HB2 -0.13 0.11 0.14 -0.04 1.64 1.72 1oypA1 LEU 135 HB3 -0.16 -0.02 -0.06 -0.04 1.64 1.36 1oypA1 LEU 135 HG -0.15 0.09 0.10 -0.04 1.64 1.64 1oypA1 LEU 135 HD13 -0.95 -0.02 -0.04 -0.04 0.93 -0.12 1oypA1 LEU 135 HD23 -0.08 -0.01 0.06 -0.04 0.89 0.82 1oypA1 ALA 136 H -0.07 0.52 -0.25 -0.55 8.40 8.05 1oypA1 ALA 136 HA -0.06 -0.06 0.21 -0.75 4.34 3.68 1oypA1 ALA 136 HB3 -0.02 0.07 -0.11 -0.04 1.41 1.30 1oypA1 MET 137 H -0.15 0.68 -0.19 -0.55 8.47 8.27 1oypA1 MET 137 HA -0.11 -0.05 0.34 -0.75 4.52 3.94 1oypA1 MET 137 HB2 -0.11 -0.02 0.03 -0.04 2.15 2.01 1oypA1 MET 137 HB3 -0.25 0.16 0.15 -0.04 2.03 2.05 1oypA1 MET 137 HG2 -0.21 -0.00 -0.30 -0.04 2.63 2.08 1oypA1 MET 137 HG3 -0.12 -0.06 -0.04 -0.04 2.56 2.29 1oypA1 MET 137 HE3 -0.08 0.02 -0.08 -0.04 2.10 1.92 1oypA1 ALA 138 H -0.46 0.70 -0.14 -0.55 8.40 7.95 1oypA1 ALA 138 HA -0.36 -0.03 0.42 -0.75 4.34 3.62 1oypA1 ALA 138 HB3 -0.60 0.02 0.05 -0.04 1.41 0.84 1oypA1 ILE 139 H -0.17 0.60 -0.10 -0.55 8.25 8.03 1oypA1 ILE 139 HA -0.08 0.13 0.51 -0.75 4.18 3.98 1oypA1 ILE 139 HB -0.07 0.04 0.22 -0.04 1.89 2.03 1oypA1 ILE 139 HG12 -0.05 0.01 0.06 -0.04 1.49 1.47 1oypA1 ILE 139 HG13 -0.10 0.13 0.07 -0.04 1.21 1.27 1oypA1 ILE 139 HG23 -0.03 0.02 0.04 -0.04 0.93 0.91 1oypA1 ILE 139 HD13 -0.03 -0.05 -0.04 -0.04 0.88 0.72 1oypA1 ALA 140 H -0.10 0.48 -0.16 -0.55 8.40 8.08 1oypA1 ALA 140 HA -0.05 0.14 0.36 -0.75 4.34 4.04 1oypA1 ALA 140 HB3 -0.05 -0.01 -0.04 -0.04 1.41 1.27 1oypA1 ILE 141 H -0.11 0.65 -0.10 -0.55 8.25 8.13 1oypA1 ILE 141 HA -0.06 0.00 0.48 -0.75 4.18 3.85 1oypA1 ILE 141 HB -0.14 0.11 0.17 -0.04 1.89 1.99 1oypA1 ILE 141 HG12 -0.07 -0.05 0.00 -0.04 1.49 1.33 1oypA1 ILE 141 HG13 -0.11 0.19 0.08 -0.04 1.21 1.33 1oypA1 ILE 141 HG23 -0.07 -0.03 -0.05 -0.04 0.93 0.73 1oypA1 ILE 141 HD13 -0.12 -0.04 -0.08 -0.04 0.88 0.60 1oypA1 GLY 142 H -0.09 0.64 -0.13 -0.55 8.43 8.30 1oypA1 GLY 142 HA2 -0.05 -0.07 0.48 -0.51 4.01 3.85 1oypA1 GLY 142 HA3 -0.06 0.41 0.47 -0.51 4.01 4.32 1oypA1 LYS 143 H -0.04 0.46 -0.27 -0.55 8.42 8.01 1oypA1 LYS 143 HA -0.02 0.01 0.51 -0.75 4.32 4.07 1oypA1 LYS 143 HB2 -0.03 0.14 0.19 -0.04 1.87 2.12 1oypA1 LYS 143 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.74 1oypA1 LYS 143 HG2 -0.02 -0.10 0.10 -0.04 1.46 1.40 1oypA1 LYS 143 HG3 -0.03 0.29 0.21 -0.04 1.46 1.89 1oypA1 LYS 143 HD2 -0.03 0.20 0.13 -0.04 1.69 1.95 1oypA1 LYS 143 HD3 -0.02 -0.11 0.12 -0.04 1.68 1.63 1oypA1 LYS 143 HE2 -0.01 -0.10 0.07 -0.04 2.99 2.91 1oypA1 LYS 143 HE3 -0.02 -0.04 0.09 -0.04 2.99 2.99 1oypA1 LEU 144 H -0.03 0.38 -0.23 -0.55 8.37 7.94 1oypA1 LEU 144 HA -0.02 0.01 0.44 -0.75 4.35 4.03 1oypA1 LEU 144 HB2 -0.03 0.13 0.24 -0.04 1.64 1.94 1oypA1 LEU 144 HB3 -0.02 -0.02 -0.09 -0.04 1.64 1.47 1oypA1 LEU 144 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 1oypA1 LEU 144 HD13 -0.02 0.06 0.01 -0.04 0.93 0.94 1oypA1 LEU 144 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1oypA1 ILE 145 H -0.03 0.67 -0.09 -0.55 8.25 8.25 1oypA1 ILE 145 HA -0.02 -0.17 0.37 -0.75 4.18 3.60 1oypA1 ILE 145 HB -0.03 0.24 0.19 -0.04 1.89 2.26 1oypA1 ILE 145 HG12 -0.02 -0.17 -0.15 -0.04 1.49 1.11 1oypA1 ILE 145 HG13 -0.03 0.11 0.03 -0.04 1.21 1.27 1oypA1 ILE 145 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.70 1oypA1 ILE 145 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.74 1oypA1 LYS 146 H -0.02 0.56 -0.15 -0.55 8.42 8.26 1oypA1 LYS 146 HA -0.01 0.00 0.43 -0.75 4.32 3.99 1oypA1 LYS 146 HB2 -0.01 0.20 0.21 -0.04 1.87 2.22 1oypA1 LYS 146 HB3 -0.01 0.07 0.17 -0.04 1.79 1.98 1oypA1 LYS 146 HG2 -0.01 -0.05 0.09 -0.04 1.46 1.45 1oypA1 LYS 146 HG3 -0.01 0.01 0.04 -0.04 1.46 1.45 1oypA1 LYS 146 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.62 1oypA1 LYS 146 HD3 -0.01 -0.01 -0.17 -0.04 1.68 1.46 1oypA1 LYS 146 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1oypA1 LYS 146 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 1oypA1 ALA 147 H -0.01 0.68 -0.09 -0.55 8.40 8.43 1oypA1 ALA 147 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1oypA1 ALA 147 HB3 -0.01 -0.01 0.18 -0.04 1.41 1.53 1oypA1 GLY 148 H -0.01 0.36 -1.19 -0.55 8.43 7.05 1oypA1 GLY 148 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.87 1oypA1 GLY 148 HA3 -0.00 0.01 0.35 -0.51 4.01 3.85 1oypA1 THR 149 H -0.01 0.30 -0.58 -0.55 8.28 7.44 1oypA1 THR 149 HA -0.00 0.08 0.41 -0.75 4.39 4.12 1oypA1 THR 149 HB -0.00 0.01 0.06 -0.04 4.32 4.35 1oypA1 THR 149 HG23 -0.01 0.11 -0.07 -0.04 1.22 1.22 1oypA1 ILE 150 H -0.01 -0.17 -0.56 -0.55 8.25 6.97 1oypA1 ILE 150 HA -0.00 0.19 0.63 -0.75 4.18 4.24 1oypA1 ILE 150 HB -0.01 0.17 -0.06 -0.04 1.89 1.95 1oypA1 ILE 150 HG12 -0.01 -0.07 -0.44 -0.04 1.49 0.93 1oypA1 ILE 150 HG13 -0.01 -0.15 -0.18 -0.04 1.21 0.83 1oypA1 ILE 150 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.57 1oypA1 ILE 150 HD13 -0.02 0.05 -0.06 -0.04 0.88 0.81 1oypA1 LYS 151 H -0.01 -0.04 0.01 -0.55 8.42 7.83 1oypA1 LYS 151 HA -0.01 -0.01 0.37 -0.75 4.32 3.92 1oypA1 LYS 151 HB2 -0.00 0.06 -0.28 -0.04 1.87 1.61 1oypA1 LYS 151 HB3 -0.00 -0.00 0.26 -0.04 1.79 2.00 1oypA1 LYS 151 HG2 -0.00 -0.03 0.07 -0.04 1.46 1.46 1oypA1 LYS 151 HG3 -0.00 0.03 0.12 -0.04 1.46 1.56 1oypA1 LYS 151 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 1oypA1 LYS 151 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.63 1oypA1 LYS 151 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.95 1oypA1 LYS 151 HE3 -0.00 0.05 0.06 -0.04 2.99 3.05 1oypA1 THR 152 H -0.01 0.04 -0.21 -0.55 8.28 7.56 1oypA1 THR 152 HA -0.01 -0.07 0.32 -0.75 4.39 3.89 1oypA1 THR 152 HB -0.00 0.37 0.31 -0.04 4.32 4.96 1oypA1 THR 152 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.97 1oypA1 ASN 153 H -0.01 0.11 0.06 -0.55 8.53 8.15 1oypA1 ASN 153 HA -0.03 0.11 0.53 -0.75 4.76 4.61 1oypA1 ASN 153 HB2 -0.02 -0.03 0.11 -0.04 2.88 2.90 1oypA1 ASN 153 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.86 1oypA1 ASN 153 HD21 -0.04 -0.09 -0.00 -0.04 7.03 6.85 1oypA1 ASN 153 HD22 -0.01 -0.04 0.11 -0.04 7.74 7.76 1oypA1 PRO 154 HA -0.02 0.04 0.44 -0.51 4.44 4.40 1oypA1 PRO 154 HB2 -0.05 -0.04 -0.01 -0.04 2.28 2.14 1oypA1 PRO 154 HB3 -0.03 0.01 -0.09 -0.04 2.02 1.88 1oypA1 PRO 154 HG2 -0.03 0.01 -0.00 -0.04 2.03 1.96 1oypA1 PRO 154 HG3 -0.02 0.23 -0.32 -0.04 2.03 1.88 1oypA1 PRO 154 HD2 -0.05 -0.02 0.20 -0.04 3.68 3.77 1oypA1 PRO 154 HD3 -0.03 0.44 0.43 -0.04 3.65 4.45 1oypA1 ILE 155 H -0.06 0.10 -0.03 -0.55 8.25 7.72 1oypA1 ILE 155 HA -0.01 0.19 0.55 -0.75 4.18 4.16 1oypA1 ILE 155 HB -0.09 0.01 0.04 -0.04 1.89 1.81 1oypA1 ILE 155 HG12 -0.10 0.03 -0.03 -0.04 1.49 1.35 1oypA1 ILE 155 HG13 -0.11 -0.07 0.04 -0.04 1.21 1.04 1oypA1 ILE 155 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.75 1oypA1 ILE 155 HD13 -0.32 0.01 -0.04 -0.04 0.88 0.49 1oypA1 THR 156 H -0.00 0.71 0.39 -0.55 8.28 8.83 1oypA1 THR 156 HA 0.00 0.18 0.77 -0.75 4.39 4.59 1oypA1 THR 156 HB 0.00 -0.07 0.11 -0.04 4.32 4.32 1oypA1 THR 156 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.15 1oypA1 ASP 157 H 0.00 0.30 0.10 -0.55 8.40 8.25 1oypA1 ASP 157 HA 0.06 0.04 0.43 -0.75 4.63 4.41 1oypA1 ASP 157 HB2 0.00 0.16 -0.35 -0.04 2.71 2.48 1oypA1 ASP 157 HB3 -0.03 0.05 -0.05 -0.04 2.70 2.63 1oypA1 PHE 158 H 0.24 0.04 0.16 -0.55 8.34 8.23 1oypA1 PHE 158 HA -0.54 0.16 0.49 -0.75 4.62 3.98 1oypA1 PHE 158 HB2 -0.12 -0.12 0.14 -0.04 3.15 3.01 1oypA1 PHE 158 HB3 -0.25 0.03 0.01 -0.04 3.06 2.81 1oypA1 PHE 158 HD2 0.05 -0.05 -0.00 -0.04 7.28 7.24 1oypA1 PHE 158 HE2 0.08 0.05 -0.16 -0.04 7.38 7.32 1oypA1 PHE 158 HZ 0.05 0.08 -0.08 -0.04 7.32 7.34 1oypA1 LEU 159 H -1.37 0.24 0.17 -0.55 8.37 6.87 1oypA1 LEU 159 HA -0.26 0.27 0.91 -0.75 4.35 4.51 1oypA1 LEU 159 HB2 -0.38 0.10 -0.22 -0.04 1.64 1.10 1oypA1 LEU 159 HB3 -0.60 -0.04 0.02 -0.04 1.64 0.97 1oypA1 LEU 159 HG -0.12 -0.06 -0.29 -0.04 1.64 1.13 1oypA1 LEU 159 HD13 -0.10 0.08 -0.12 -0.04 0.93 0.74 1oypA1 LEU 159 HD23 -0.03 0.00 -0.27 -0.04 0.89 0.55 1oypA1 ALA 160 H -0.12 0.56 0.25 -0.55 8.40 8.54 1oypA1 ALA 160 HA -0.03 0.10 0.65 -0.75 4.34 4.31 1oypA1 ALA 160 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.29 1oypA1 ALA 161 H 0.01 0.24 0.21 -0.55 8.40 8.32 1oypA1 ALA 161 HA -0.02 0.20 1.02 -0.75 4.34 4.79 1oypA1 ALA 161 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1oypA1 ILE 162 H -0.00 0.53 0.36 -0.55 8.25 8.59 1oypA1 ILE 162 HA 0.00 0.10 0.66 -0.75 4.18 4.19 1oypA1 ILE 162 HB -0.00 0.09 -0.30 -0.04 1.89 1.63 1oypA1 ILE 162 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.47 1oypA1 ILE 162 HG13 -0.01 -0.10 0.22 -0.04 1.21 1.28 1oypA1 ILE 162 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1oypA1 ILE 162 HD13 0.00 0.02 0.11 -0.04 0.88 0.97 1oypA1 SER 163 H -0.01 0.18 0.28 -0.55 8.46 8.36 1oypA1 SER 163 HA -0.02 0.33 1.27 -0.75 4.49 5.32 1oypA1 SER 163 HB2 -0.02 0.12 0.12 -0.04 3.95 4.12 1oypA1 SER 163 HB3 -0.01 -0.10 0.03 -0.04 3.93 3.81 1oypA1 VAL 164 H -0.04 0.75 0.48 -0.55 8.24 8.88 1oypA1 VAL 164 HA -0.04 0.19 0.98 -0.75 4.13 4.51 1oypA1 VAL 164 HB -0.05 0.06 0.18 -0.04 2.12 2.27 1oypA1 VAL 164 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 1oypA1 VAL 164 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.77 1oypA1 GLY 165 H -0.08 0.57 0.36 -0.55 8.43 8.74 1oypA1 GLY 165 HA2 -0.12 0.14 0.65 -0.51 4.01 4.17 1oypA1 GLY 165 HA3 -0.09 0.02 0.43 -0.51 4.01 3.87 1oypA1 ILE 166 H -0.09 0.62 0.37 -0.55 8.25 8.60 1oypA1 ILE 166 HA -0.07 0.34 1.01 -0.75 4.18 4.70 1oypA1 ILE 166 HB -0.06 -0.05 0.07 -0.04 1.89 1.82 1oypA1 ILE 166 HG12 -0.06 0.03 -0.16 -0.04 1.49 1.26 1oypA1 ILE 166 HG13 -0.12 -0.09 -0.33 -0.04 1.21 0.63 1oypA1 ILE 166 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 1oypA1 ILE 166 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.65 1oypA1 ASP 167 H -0.06 0.85 0.31 -0.55 8.40 8.96 1oypA1 ASP 167 HA -0.04 0.17 0.99 -0.75 4.63 5.00 1oypA1 ASP 167 HB2 -0.06 0.08 -0.05 -0.04 2.71 2.64 1oypA1 ASP 167 HB3 -0.04 -0.11 0.10 -0.04 2.70 2.61 1oypA1 LYS 168 H -0.01 0.25 0.18 -0.55 8.42 8.29 1oypA1 LYS 168 HA 0.01 0.09 0.39 -0.75 4.32 4.06 1oypA1 LYS 168 HB2 0.00 0.06 0.17 -0.04 1.87 2.06 1oypA1 LYS 168 HB3 0.00 -0.05 0.18 -0.04 1.79 1.88 1oypA1 LYS 168 HG2 0.01 0.02 -0.16 -0.04 1.46 1.30 1oypA1 LYS 168 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1oypA1 LYS 168 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1oypA1 LYS 168 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1oypA1 LYS 168 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1oypA1 LYS 168 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1oypA1 GLU 169 H 0.01 0.01 -0.03 -0.55 8.60 8.05 1oypA1 GLU 169 HA 0.03 0.24 0.77 -0.75 4.29 4.58 1oypA1 GLU 169 HB2 0.03 0.08 0.03 -0.04 2.09 2.20 1oypA1 GLU 169 HB3 0.03 -0.00 0.04 -0.04 1.99 2.01 1oypA1 GLU 169 HG2 0.03 -0.09 0.07 -0.04 2.34 2.31 1oypA1 GLU 169 HG3 0.06 0.02 -0.08 -0.04 2.34 2.30 1oypA1 GLN 170 H 0.02 -0.13 -0.15 -0.55 8.47 7.66 1oypA1 GLN 170 HA 0.08 0.23 0.57 -0.75 4.36 4.49 1oypA1 GLN 170 HB2 -0.04 -0.10 0.01 -0.04 2.15 1.99 1oypA1 GLN 170 HB3 -0.06 0.05 -0.10 -0.04 2.02 1.87 1oypA1 GLN 170 HG2 0.09 -0.09 -0.05 -0.04 2.40 2.31 1oypA1 GLN 170 HG3 0.06 -0.08 -0.02 -0.04 2.39 2.31 1oypA1 GLN 170 HE21 0.06 0.61 0.13 -0.04 6.97 7.73 1oypA1 GLN 170 HE22 0.28 -0.14 -0.01 -0.04 7.69 7.78 1oypA1 GLY 171 H -0.01 0.27 -0.06 -0.55 8.43 8.07 1oypA1 GLY 171 HA2 0.01 0.09 0.30 -0.51 4.01 3.90 1oypA1 GLY 171 HA3 0.07 0.18 0.74 -0.51 4.01 4.49 1oypA1 ILE 172 H 0.02 0.13 0.18 -0.55 8.25 8.04 1oypA1 ILE 172 HA -0.08 0.15 0.76 -0.75 4.18 4.26 1oypA1 ILE 172 HB 0.05 -0.00 0.12 -0.04 1.89 2.01 1oypA1 ILE 172 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.39 1oypA1 ILE 172 HG13 0.01 -0.04 0.05 -0.04 1.21 1.20 1oypA1 ILE 172 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 1oypA1 ILE 172 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1oypA1 LEU 173 H -0.10 0.77 0.49 -0.55 8.37 8.98 1oypA1 LEU 173 HA -0.16 0.31 1.00 -0.75 4.35 4.75 1oypA1 LEU 173 HB2 -0.10 -0.12 -0.08 -0.04 1.64 1.30 1oypA1 LEU 173 HB3 -0.10 0.04 -0.02 -0.04 1.64 1.52 1oypA1 LEU 173 HG -0.19 0.10 -0.44 -0.04 1.64 1.08 1oypA1 LEU 173 HD13 -0.09 -0.04 -0.15 -0.04 0.93 0.60 1oypA1 LEU 173 HD23 -0.35 0.07 -0.19 -0.04 0.89 0.38 1oypA1 LEU 174 H -0.04 0.45 0.25 -0.55 8.37 8.48 1oypA1 LEU 174 HA -0.03 0.07 1.01 -0.75 4.35 4.65 1oypA1 LEU 174 HB2 -0.01 -0.04 -0.06 -0.04 1.64 1.48 1oypA1 LEU 174 HB3 -0.00 0.12 0.11 -0.04 1.64 1.82 1oypA1 LEU 174 HG -0.01 0.02 -0.41 -0.04 1.64 1.20 1oypA1 LEU 174 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1oypA1 LEU 174 HD23 -0.00 -0.02 -0.27 -0.04 0.89 0.56 1oypA1 ASP 175 H -0.02 0.72 0.35 -0.55 8.40 8.91 1oypA1 ASP 175 HA -0.01 -0.13 0.45 -0.75 4.63 4.19 1oypA1 ASP 175 HB2 -0.01 -0.04 -0.10 -0.04 2.71 2.52 1oypA1 ASP 175 HB3 -0.01 0.28 0.31 -0.04 2.70 3.24 1oypA1 LEU 176 H -0.03 0.03 -0.09 -0.55 8.37 7.74 1oypA1 LEU 176 HA -0.04 0.10 0.35 -0.75 4.35 4.02 1oypA1 LEU 176 HB2 -0.04 -0.06 -0.10 -0.04 1.64 1.40 1oypA1 LEU 176 HB3 -0.06 -0.05 -0.16 -0.04 1.64 1.33 1oypA1 LEU 176 HG -0.05 -0.05 -0.32 -0.04 1.64 1.18 1oypA1 LEU 176 HD13 -0.07 0.02 -0.26 -0.04 0.93 0.58 1oypA1 LEU 176 HD23 -0.07 0.02 -0.38 -0.04 0.89 0.42 1oypA1 ASN 177 H -0.03 0.02 0.15 -0.55 8.53 8.13 1oypA1 ASN 177 HA 0.03 0.45 0.77 -0.75 4.76 5.25 1oypA1 ASN 177 HB2 0.04 -0.03 0.24 -0.04 2.88 3.08 1oypA1 ASN 177 HB3 0.01 0.15 0.16 -0.04 2.79 3.07 1oypA1 ASN 177 HD21 -0.02 -0.04 0.06 -0.04 7.03 6.98 1oypA1 ASN 177 HD22 0.00 0.17 0.09 -0.04 7.74 7.96 1oypA1 TYR 178 H 0.14 0.29 -0.14 -0.55 8.29 8.04 1oypA1 TYR 178 HA -0.02 0.04 0.24 -0.75 4.56 4.07 1oypA1 TYR 178 HB2 -0.01 -0.11 -0.01 -0.04 3.06 2.89 1oypA1 TYR 178 HB3 -0.01 0.05 0.06 -0.04 2.98 3.04 1oypA1 TYR 178 HD2 -0.01 -0.07 -0.11 -0.04 7.15 6.92 1oypA1 TYR 178 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.79 1oypA1 GLU 179 H 0.05 0.10 -0.13 -0.55 8.60 8.08 1oypA1 GLU 179 HA -0.13 0.17 0.47 -0.75 4.29 4.05 1oypA1 GLU 179 HB2 -0.01 0.11 0.05 -0.04 2.09 2.19 1oypA1 GLU 179 HB3 0.01 -0.02 0.10 -0.04 1.99 2.03 1oypA1 GLU 179 HG2 -0.14 0.06 -0.04 -0.04 2.34 2.18 1oypA1 GLU 179 HG3 -0.17 -0.12 -0.13 -0.04 2.34 1.87 1oypA1 GLU 180 H -0.10 0.04 -0.18 -0.55 8.60 7.82 1oypA1 GLU 180 HA -0.15 0.11 0.35 -0.75 4.29 3.84 1oypA1 GLU 180 HB2 -0.08 -0.04 0.01 -0.04 2.09 1.95 1oypA1 GLU 180 HB3 -0.10 0.08 -0.02 -0.04 1.99 1.91 1oypA1 GLU 180 HG2 -0.17 0.05 0.02 -0.04 2.34 2.19 1oypA1 GLU 180 HG3 -0.08 -0.10 0.07 -0.04 2.34 2.18 1oypA1 ASP 181 H -0.13 0.39 -0.41 -0.55 8.40 7.70 1oypA1 ASP 181 HA -0.10 0.05 0.39 -0.75 4.63 4.22 1oypA1 ASP 181 HB2 -0.08 -0.03 -0.07 -0.04 2.71 2.49 1oypA1 ASP 181 HB3 -0.17 0.09 -0.01 -0.04 2.70 2.57 1oypA1 SER 182 H -0.25 0.26 -0.30 -0.55 8.46 7.62 1oypA1 SER 182 HA -0.18 0.06 0.47 -0.75 4.49 4.09 1oypA1 SER 182 HB2 -0.47 0.13 0.19 -0.04 3.95 3.75 1oypA1 SER 182 HB3 -0.18 0.03 0.03 -0.04 3.93 3.77 1oypA1 SER 183 H -0.12 0.21 -0.28 -0.55 8.46 7.72 1oypA1 SER 183 HA -0.06 0.17 0.70 -0.75 4.49 4.54 1oypA1 SER 183 HB2 -0.09 -0.04 0.01 -0.04 3.95 3.79 1oypA1 SER 183 HB3 -0.06 -0.06 0.10 -0.04 3.93 3.86 1oypA1 ALA 184 H -0.09 0.15 -0.32 -0.55 8.40 7.60 1oypA1 ALA 184 HA -0.06 -0.04 0.52 -0.75 4.34 4.01 1oypA1 ALA 184 HB3 -0.07 0.04 0.03 -0.04 1.41 1.36 1oypA1 GLU 185 H -0.03 0.30 0.38 -0.55 8.60 8.70 1oypA1 GLU 185 HA -0.01 0.26 0.70 -0.75 4.29 4.49 1oypA1 GLU 185 HB2 0.02 -0.01 0.03 -0.04 2.09 2.08 1oypA1 GLU 185 HB3 -0.00 0.05 0.11 -0.04 1.99 2.12 1oypA1 GLU 185 HG2 -0.01 0.00 0.14 -0.04 2.34 2.43 1oypA1 GLU 185 HG3 0.00 -0.04 -0.09 -0.04 2.34 2.18 1oypA1 VAL 186 H -0.05 0.21 0.06 -0.55 8.24 7.92 1oypA1 VAL 186 HA -0.02 0.30 0.98 -0.75 4.13 4.64 1oypA1 VAL 186 HB -0.12 -0.13 0.06 -0.04 2.12 1.89 1oypA1 VAL 186 HG13 -0.55 0.00 -0.24 -0.04 0.97 0.14 1oypA1 VAL 186 HG23 0.14 -0.01 -0.38 -0.04 0.95 0.66 1oypA1 ASP 187 H -0.07 0.58 0.32 -0.55 8.40 8.69 1oypA1 ASP 187 HA -0.10 0.20 1.15 -0.75 4.63 5.13 1oypA1 ASP 187 HB2 -0.06 -0.04 0.10 -0.04 2.71 2.66 1oypA1 ASP 187 HB3 -0.06 0.05 -0.07 -0.04 2.70 2.58 1oypA1 MET 188 H -0.08 0.70 0.42 -0.55 8.47 8.98 1oypA1 MET 188 HA -0.04 0.38 1.04 -0.75 4.52 5.14 1oypA1 MET 188 HB2 -0.15 -0.04 -0.18 -0.04 2.15 1.74 1oypA1 MET 188 HB3 -0.10 -0.05 -0.05 -0.04 2.03 1.79 1oypA1 MET 188 HG2 -0.01 -0.01 -0.42 -0.04 2.63 2.14 1oypA1 MET 188 HG3 -0.02 0.05 -0.78 -0.04 2.56 1.77 1oypA1 MET 188 HE3 -0.02 0.00 -0.22 -0.04 2.10 1.82 1oypA1 ASN 189 H -0.01 0.57 0.33 -0.55 8.53 8.87 1oypA1 ASN 189 HA -0.01 0.17 1.11 -0.75 4.76 5.28 1oypA1 ASN 189 HB2 -0.01 0.02 0.14 -0.04 2.88 2.99 1oypA1 ASN 189 HB3 -0.00 0.05 -0.02 -0.04 2.79 2.77 1oypA1 ASN 189 HD21 -0.01 -0.06 -0.07 -0.04 7.03 6.84 1oypA1 ASN 189 HD22 -0.02 0.05 -0.05 -0.04 7.74 7.68 1oypA1 VAL 190 H 0.01 0.62 0.41 -0.55 8.24 8.73 1oypA1 VAL 190 HA 0.07 0.24 1.19 -0.75 4.13 4.88 1oypA1 VAL 190 HB 0.03 -0.03 0.02 -0.04 2.12 2.10 1oypA1 VAL 190 HG13 0.16 0.01 -0.10 -0.04 0.97 1.01 1oypA1 VAL 190 HG23 0.08 -0.01 -0.23 -0.04 0.95 0.75 1oypA1 ILE 191 H 0.09 0.41 0.33 -0.55 8.25 8.53 1oypA1 ILE 191 HA -0.02 0.19 0.98 -0.75 4.18 4.58 1oypA1 ILE 191 HB 0.02 -0.13 0.17 -0.04 1.89 1.90 1oypA1 ILE 191 HG12 -0.00 0.03 -0.22 -0.04 1.49 1.26 1oypA1 ILE 191 HG13 0.01 -0.02 -0.52 -0.04 1.21 0.64 1oypA1 ILE 191 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.75 1oypA1 ILE 191 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.65 1oypA1 MET 192 H -0.09 0.54 0.29 -0.55 8.47 8.66 1oypA1 MET 192 HA -0.12 0.20 1.03 -0.75 4.52 4.87 1oypA1 MET 192 HB2 -0.20 -0.03 -0.12 -0.04 2.15 1.76 1oypA1 MET 192 HB3 -0.27 0.04 -0.08 -0.04 2.03 1.68 1oypA1 MET 192 HG2 -0.70 -0.00 -0.30 -0.04 2.63 1.59 1oypA1 MET 192 HG3 -0.30 -0.18 -0.52 -0.04 2.56 1.52 1oypA1 MET 192 HE3 -0.18 -0.02 -0.31 -0.04 2.10 1.55 1oypA1 THR 193 H -0.12 0.43 0.23 -0.55 8.28 8.27 1oypA1 THR 193 HA -0.11 0.42 0.97 -0.75 4.39 4.91 1oypA1 THR 193 HB -0.05 -0.00 0.11 -0.04 4.32 4.34 1oypA1 THR 193 HG23 -0.06 0.07 -0.17 -0.04 1.22 1.02 1oypA1 GLY 194 H -0.02 0.39 0.15 -0.55 8.43 8.40 1oypA1 GLY 194 HA2 -0.06 0.08 0.34 -0.51 4.01 3.86 1oypA1 GLY 194 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1oypA1 SER 195 H -0.02 0.06 -0.33 -0.55 8.46 7.62 1oypA1 SER 195 HA -0.02 0.11 0.35 -0.75 4.49 4.18 1oypA1 SER 195 HB2 -0.00 0.05 0.08 -0.04 3.95 4.03 1oypA1 SER 195 HB3 -0.02 -0.06 -0.01 -0.04 3.93 3.80 1oypA1 GLY 196 H -0.08 0.69 -0.73 -0.55 8.43 7.77 1oypA1 GLY 196 HA2 -0.14 0.01 0.23 -0.51 4.01 3.60 1oypA1 GLY 196 HA3 -0.08 0.08 0.45 -0.51 4.01 3.94 1oypA1 ARG 197 H -0.08 -0.01 -0.21 -0.55 8.46 7.61 1oypA1 ARG 197 HA -0.00 0.16 0.77 -0.75 4.34 4.52 1oypA1 ARG 197 HB2 -0.01 -0.03 -0.05 -0.04 1.90 1.77 1oypA1 ARG 197 HB3 0.04 0.07 0.01 -0.04 1.80 1.88 1oypA1 ARG 197 HG2 -0.02 0.08 -0.44 -0.04 1.67 1.25 1oypA1 ARG 197 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.50 1oypA1 ARG 197 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 1oypA1 ARG 197 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1oypA1 PHE 198 H 0.32 0.13 0.13 -0.55 8.34 8.37 1oypA1 PHE 198 HA -0.02 0.12 0.66 -0.75 4.62 4.63 1oypA1 PHE 198 HB2 -0.01 0.02 0.05 -0.04 3.15 3.17 1oypA1 PHE 198 HB3 -0.01 -0.05 -0.04 -0.04 3.06 2.91 1oypA1 PHE 198 HD2 -0.01 -0.01 0.00 -0.04 7.28 7.22 1oypA1 PHE 198 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.29 1oypA1 PHE 198 HZ -0.00 0.00 -0.05 -0.04 7.32 7.23 1oypA1 VAL 199 H 0.09 0.71 0.46 -0.55 8.24 8.95 1oypA1 VAL 199 HA 0.04 0.19 0.81 -0.75 4.13 4.41 1oypA1 VAL 199 HB -0.00 -0.05 -0.07 -0.04 2.12 1.95 1oypA1 VAL 199 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 1oypA1 VAL 199 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 1oypA1 GLU 200 H 0.10 0.24 0.31 -0.55 8.60 8.70 1oypA1 GLU 200 HA 0.05 0.08 0.42 -0.75 4.29 4.08 1oypA1 GLU 200 HB2 0.01 0.22 0.10 -0.04 2.09 2.39 1oypA1 GLU 200 HB3 0.02 -0.07 -0.21 -0.04 1.99 1.68 1oypA1 GLU 200 HG2 0.01 -0.09 -0.28 -0.04 2.34 1.94 1oypA1 GLU 200 HG3 0.02 0.03 -0.16 -0.04 2.34 2.19 1oypA1 LEU 201 H 0.02 0.33 0.21 -0.55 8.37 8.39 1oypA1 LEU 201 HA 0.05 0.33 0.95 -0.75 4.35 4.94 1oypA1 LEU 201 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 1oypA1 LEU 201 HB3 0.14 -0.01 -0.01 -0.04 1.64 1.72 1oypA1 LEU 201 HG -0.06 -0.03 -0.05 -0.04 1.64 1.46 1oypA1 LEU 201 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.79 1oypA1 LEU 201 HD23 -0.32 0.00 -0.07 -0.04 0.89 0.47 1oypA1 GLN 202 H 0.01 0.48 0.22 -0.55 8.47 8.64 1oypA1 GLN 202 HA 0.02 0.14 0.77 -0.75 4.36 4.53 1oypA1 GLN 202 HB2 0.01 0.10 -0.08 -0.04 2.15 2.13 1oypA1 GLN 202 HB3 0.00 -0.08 0.11 -0.04 2.02 2.01 1oypA1 GLN 202 HG2 0.01 -0.06 -0.24 -0.04 2.40 2.07 1oypA1 GLN 202 HG3 0.01 0.09 -0.05 -0.04 2.39 2.41 1oypA1 GLN 202 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1oypA1 GLN 202 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 1oypA1 GLY 203 H 0.05 0.21 0.15 -0.55 8.43 8.29 1oypA1 GLY 203 HA2 -0.04 0.19 1.07 -0.51 4.01 4.72 1oypA1 GLY 203 HA3 0.03 -0.01 0.29 -0.51 4.01 3.80 1oypA1 THR 204 H -0.02 0.68 0.38 -0.55 8.28 8.76 1oypA1 THR 204 HA 0.13 0.14 0.86 -0.75 4.39 4.77 1oypA1 THR 204 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 1oypA1 THR 204 HG23 0.04 0.02 -0.05 -0.04 1.22 1.18 1oypA1 GLY 205 H 0.12 0.21 0.22 -0.55 8.43 8.43 1oypA1 GLY 205 HA2 0.10 0.19 1.17 -0.51 4.01 4.96 1oypA1 GLY 205 HA3 0.17 0.16 0.44 -0.51 4.01 4.27 1oypA1 GLU 206 H 0.03 0.84 0.23 -0.55 8.60 9.14 1oypA1 GLU 206 HA 0.02 0.04 0.87 -0.75 4.29 4.47 1oypA1 GLU 206 HB2 -0.00 -0.05 0.01 -0.04 2.09 2.00 1oypA1 GLU 206 HB3 -0.01 0.10 0.20 -0.04 1.99 2.24 1oypA1 GLU 206 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.23 1oypA1 GLU 206 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 1oypA1 GLU 207 H 0.01 0.16 0.15 -0.55 8.60 8.38 1oypA1 GLU 207 HA 0.01 -0.02 0.33 -0.75 4.29 3.86 1oypA1 GLU 207 HB2 0.00 0.14 -0.20 -0.04 2.09 2.00 1oypA1 GLU 207 HB3 0.01 -0.01 0.28 -0.04 1.99 2.22 1oypA1 GLU 207 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 1oypA1 GLU 207 HG3 0.00 -0.04 0.01 -0.04 2.34 2.28 1oypA1 ALA 208 H 0.03 0.22 -0.32 -0.55 8.40 7.78 1oypA1 ALA 208 HA 0.02 0.00 0.38 -0.75 4.34 3.99 1oypA1 ALA 208 HB3 0.04 0.09 -0.05 -0.04 1.41 1.45 1oypA1 THR 209 H 0.04 0.19 0.13 -0.55 8.28 8.09 1oypA1 THR 209 HA 0.05 0.21 0.90 -0.75 4.39 4.80 1oypA1 THR 209 HB -0.13 0.00 0.07 -0.04 4.32 4.22 1oypA1 THR 209 HG23 -0.03 0.01 -0.16 -0.04 1.22 1.00 1oypA1 PHE 210 H -0.42 0.26 0.13 -0.55 8.34 7.75 1oypA1 PHE 210 HA -0.00 0.15 0.87 -0.75 4.62 4.88 1oypA1 PHE 210 HB2 -0.01 -0.07 -0.04 -0.04 3.15 3.00 1oypA1 PHE 210 HB3 -0.01 0.07 -0.18 -0.04 3.06 2.90 1oypA1 PHE 210 HD2 -0.01 0.04 -0.19 -0.04 7.28 7.08 1oypA1 PHE 210 HE2 -0.01 -0.00 -0.18 -0.04 7.38 7.15 1oypA1 PHE 210 HZ -0.01 0.03 -0.14 -0.04 7.32 7.15 1oypA1 SER 211 H 0.10 0.12 0.11 -0.55 8.46 8.25 1oypA1 SER 211 HA -0.03 0.20 0.44 -0.75 4.49 4.34 1oypA1 SER 211 HB2 0.02 -0.04 0.21 -0.04 3.95 4.09 1oypA1 SER 211 HB3 0.02 0.15 0.13 -0.04 3.93 4.19 1oypA1 ARG 212 H 0.01 0.21 0.19 -0.55 8.46 8.32 1oypA1 ARG 212 HA 0.05 0.17 0.55 -0.75 4.34 4.35 1oypA1 ARG 212 HB2 -0.01 0.09 0.12 -0.04 1.90 2.05 1oypA1 ARG 212 HB3 0.01 -0.01 0.14 -0.04 1.80 1.90 1oypA1 ARG 212 HG2 0.00 0.07 -0.01 -0.04 1.67 1.69 1oypA1 ARG 212 HG3 0.02 -0.01 -0.22 -0.04 1.67 1.42 1oypA1 ARG 212 HD2 0.04 -0.12 0.12 -0.04 3.22 3.21 1oypA1 ARG 212 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 1oypA1 GLU 213 H 0.04 0.08 -0.03 -0.55 8.60 8.14 1oypA1 GLU 213 HA 0.03 0.16 0.42 -0.75 4.29 4.15 1oypA1 GLU 213 HB2 0.03 0.08 -0.06 -0.04 2.09 2.09 1oypA1 GLU 213 HB3 0.02 0.10 0.07 -0.04 1.99 2.14 1oypA1 GLU 213 HG2 0.04 -0.17 0.05 -0.04 2.34 2.21 1oypA1 GLU 213 HG3 0.02 0.12 0.02 -0.04 2.34 2.46 1oypA1 ASP 214 H 0.09 0.03 -0.54 -0.55 8.40 7.43 1oypA1 ASP 214 HA 0.05 0.13 0.41 -0.75 4.63 4.46 1oypA1 ASP 214 HB2 0.22 0.16 -0.02 -0.04 2.71 3.03 1oypA1 ASP 214 HB3 0.09 0.05 -0.11 -0.04 2.70 2.68 1oypA1 LEU 215 H 0.18 0.35 -0.25 -0.55 8.37 8.11 1oypA1 LEU 215 HA 0.01 0.01 0.31 -0.75 4.35 3.93 1oypA1 LEU 215 HB2 0.37 0.05 0.05 -0.04 1.64 2.07 1oypA1 LEU 215 HB3 0.13 0.13 0.14 -0.04 1.64 2.00 1oypA1 LEU 215 HG 0.05 0.00 -0.27 -0.04 1.64 1.38 1oypA1 LEU 215 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.93 1oypA1 LEU 215 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 1oypA1 ASN 216 H 0.05 0.37 -0.39 -0.55 8.53 8.02 1oypA1 ASN 216 HA 0.04 0.05 0.38 -0.75 4.76 4.48 1oypA1 ASN 216 HB2 0.03 0.07 0.12 -0.04 2.88 3.06 1oypA1 ASN 216 HB3 0.03 0.01 -0.05 -0.04 2.79 2.74 1oypA1 ASN 216 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1oypA1 ASN 216 HD22 0.02 0.01 -0.02 -0.04 7.74 7.72 1oypA1 GLY 217 H 0.03 0.35 -0.32 -0.55 8.43 7.94 1oypA1 GLY 217 HA2 0.02 0.07 0.44 -0.51 4.01 4.03 1oypA1 GLY 217 HA3 0.02 0.07 0.30 -0.51 4.01 3.88 1oypA1 LEU 218 H -0.01 0.50 -0.16 -0.55 8.37 8.15 1oypA1 LEU 218 HA -0.02 0.04 0.38 -0.75 4.35 3.99 1oypA1 LEU 218 HB2 -0.06 0.10 0.08 -0.04 1.64 1.72 1oypA1 LEU 218 HB3 -0.07 -0.06 -0.11 -0.04 1.64 1.36 1oypA1 LEU 218 HG -0.08 0.14 -0.06 -0.04 1.64 1.59 1oypA1 LEU 218 HD13 -0.32 -0.02 -0.23 -0.04 0.93 0.32 1oypA1 LEU 218 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 1oypA1 LEU 219 H 0.03 0.68 -0.14 -0.55 8.37 8.39 1oypA1 LEU 219 HA 0.11 -0.03 0.36 -0.75 4.35 4.03 1oypA1 LEU 219 HB2 0.07 0.12 0.08 -0.04 1.64 1.87 1oypA1 LEU 219 HB3 0.20 -0.01 -0.02 -0.04 1.64 1.77 1oypA1 LEU 219 HG 0.03 0.12 0.02 -0.04 1.64 1.78 1oypA1 LEU 219 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1oypA1 LEU 219 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.88 1oypA1 GLY 220 H 0.04 0.35 -0.51 -0.55 8.43 7.76 1oypA1 GLY 220 HA2 0.03 0.04 0.42 -0.51 4.01 3.99 1oypA1 GLY 220 HA3 0.02 0.10 0.29 -0.51 4.01 3.91 1oypA1 LEU 221 H 0.01 0.53 -0.10 -0.55 8.37 8.26 1oypA1 LEU 221 HA 0.01 0.04 0.39 -0.75 4.35 4.03 1oypA1 LEU 221 HB2 -0.00 0.10 0.12 -0.04 1.64 1.82 1oypA1 LEU 221 HB3 -0.00 -0.05 -0.10 -0.04 1.64 1.44 1oypA1 LEU 221 HG 0.02 0.06 -0.05 -0.04 1.64 1.62 1oypA1 LEU 221 HD13 0.00 0.00 -0.32 -0.04 0.93 0.57 1oypA1 LEU 221 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1oypA1 ALA 222 H 0.01 0.50 -0.33 -0.55 8.40 8.04 1oypA1 ALA 222 HA -0.01 -0.04 0.31 -0.75 4.34 3.85 1oypA1 ALA 222 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1oypA1 GLU 223 H -0.01 0.56 -0.17 -0.55 8.60 8.44 1oypA1 GLU 223 HA -0.11 -0.02 0.28 -0.75 4.29 3.69 1oypA1 GLU 223 HB2 -0.02 0.15 0.12 -0.04 2.09 2.30 1oypA1 GLU 223 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.86 1oypA1 GLU 223 HG2 -0.19 -0.01 -0.02 -0.04 2.34 2.08 1oypA1 GLU 223 HG3 -0.06 0.01 0.05 -0.04 2.34 2.30 1oypA1 LYS 224 H -0.02 0.39 -0.37 -0.55 8.42 7.87 1oypA1 LYS 224 HA -0.02 0.04 0.39 -0.75 4.32 3.97 1oypA1 LYS 224 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1oypA1 LYS 224 HB3 -0.01 0.10 0.16 -0.04 1.79 2.01 1oypA1 LYS 224 HG2 -0.01 0.00 -0.29 -0.04 1.46 1.12 1oypA1 LYS 224 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.36 1oypA1 LYS 224 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1oypA1 LYS 224 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1oypA1 LYS 224 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1oypA1 LYS 224 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 1oypA1 GLY 225 H -0.02 0.61 -0.07 -0.55 8.43 8.41 1oypA1 GLY 225 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 1oypA1 GLY 225 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 1oypA1 ILE 226 H -0.04 0.76 -0.16 -0.55 8.25 8.27 1oypA1 ILE 226 HA -0.02 -0.00 0.31 -0.75 4.18 3.71 1oypA1 ILE 226 HB -0.08 0.13 -0.06 -0.04 1.89 1.84 1oypA1 ILE 226 HG12 -0.03 -0.07 -0.42 -0.04 1.49 0.93 1oypA1 ILE 226 HG13 -0.03 -0.02 -0.17 -0.04 1.21 0.95 1oypA1 ILE 226 HG23 -0.08 -0.03 -0.29 -0.04 0.93 0.48 1oypA1 ILE 226 HD13 -0.07 -0.02 -0.22 -0.04 0.88 0.54 1oypA1 GLN 227 H -0.05 0.54 -0.33 -0.55 8.47 8.08 1oypA1 GLN 227 HA -0.06 0.02 0.46 -0.75 4.36 4.03 1oypA1 GLN 227 HB2 -0.04 0.20 0.17 -0.04 2.15 2.43 1oypA1 GLN 227 HB3 -0.04 -0.05 -0.00 -0.04 2.02 1.88 1oypA1 GLN 227 HG2 -0.07 0.09 0.03 -0.04 2.40 2.42 1oypA1 GLN 227 HG3 -0.05 -0.03 0.00 -0.04 2.39 2.27 1oypA1 GLN 227 HE21 -0.08 0.03 -0.00 -0.04 6.97 6.88 1oypA1 GLN 227 HE22 -0.10 -0.04 -0.10 -0.04 7.69 7.41 1oypA1 GLU 228 H -0.02 0.39 -0.28 -0.55 8.60 8.14 1oypA1 GLU 228 HA -0.02 0.06 0.52 -0.75 4.29 4.10 1oypA1 GLU 228 HB2 -0.01 0.14 0.16 -0.04 2.09 2.34 1oypA1 GLU 228 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1oypA1 GLU 228 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1oypA1 GLU 228 HG3 -0.02 0.13 0.05 -0.04 2.34 2.47 1oypA1 LEU 229 H 0.00 0.37 -0.21 -0.55 8.37 7.99 1oypA1 LEU 229 HA 0.09 0.05 0.44 -0.75 4.35 4.18 1oypA1 LEU 229 HB2 0.02 0.09 0.12 -0.04 1.64 1.83 1oypA1 LEU 229 HB3 0.11 -0.04 -0.03 -0.04 1.64 1.64 1oypA1 LEU 229 HG 0.02 0.15 0.03 -0.04 1.64 1.80 1oypA1 LEU 229 HD13 0.03 -0.06 -0.07 -0.04 0.93 0.79 1oypA1 LEU 229 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 1oypA1 ILE 230 H -0.02 0.56 -0.18 -0.55 8.25 8.06 1oypA1 ILE 230 HA -0.02 0.03 0.35 -0.75 4.18 3.79 1oypA1 ILE 230 HB -0.09 0.13 0.07 -0.04 1.89 1.95 1oypA1 ILE 230 HG12 -0.05 -0.08 -0.24 -0.04 1.49 1.08 1oypA1 ILE 230 HG13 -0.05 0.14 -0.07 -0.04 1.21 1.19 1oypA1 ILE 230 HG23 -0.25 -0.02 -0.14 -0.04 0.93 0.47 1oypA1 ILE 230 HD13 -0.08 -0.02 -0.35 -0.04 0.88 0.39 1oypA1 ASP 231 H -0.06 0.40 -0.39 -0.55 8.40 7.81 1oypA1 ASP 231 HA -0.13 0.02 0.41 -0.75 4.63 4.18 1oypA1 ASP 231 HB2 -0.03 0.14 0.20 -0.04 2.71 2.98 1oypA1 ASP 231 HB3 -0.03 -0.04 -0.00 -0.04 2.70 2.59 1oypA1 LYS 232 H 0.04 0.46 -0.22 -0.55 8.42 8.15 1oypA1 LYS 232 HA 0.08 0.01 0.43 -0.75 4.32 4.09 1oypA1 LYS 232 HB2 0.27 0.15 0.15 -0.04 1.87 2.40 1oypA1 LYS 232 HB3 0.31 -0.06 0.01 -0.04 1.79 2.02 1oypA1 LYS 232 HG2 0.04 -0.04 0.06 -0.04 1.46 1.47 1oypA1 LYS 232 HG3 0.04 0.19 0.12 -0.04 1.46 1.77 1oypA1 LYS 232 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 1oypA1 LYS 232 HD3 -0.06 0.00 -0.00 -0.04 1.68 1.58 1oypA1 LYS 232 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1oypA1 LYS 232 HE3 -0.04 -0.05 0.00 -0.04 2.99 2.87 1oypA1 GLN 233 H 0.07 0.42 -0.33 -0.55 8.47 8.08 1oypA1 GLN 233 HA -0.12 -0.01 0.40 -0.75 4.36 3.88 1oypA1 GLN 233 HB2 0.04 0.19 0.20 -0.04 2.15 2.54 1oypA1 GLN 233 HB3 0.35 -0.06 0.02 -0.04 2.02 2.29 1oypA1 GLN 233 HG2 -0.16 -0.05 0.04 -0.04 2.40 2.20 1oypA1 GLN 233 HG3 0.07 0.17 -0.00 -0.04 2.39 2.59 1oypA1 GLN 233 HE21 0.04 0.56 0.29 -0.04 6.97 7.82 1oypA1 GLN 233 HE22 0.09 0.08 0.15 -0.04 7.69 7.97 1oypA1 LYS 234 H -0.13 0.42 -0.32 -0.55 8.42 7.83 1oypA1 LYS 234 HA -0.00 0.03 0.55 -0.75 4.32 4.14 1oypA1 LYS 234 HB2 -0.21 0.16 0.24 -0.04 1.87 2.01 1oypA1 LYS 234 HB3 -0.13 -0.03 -0.00 -0.04 1.79 1.59 1oypA1 LYS 234 HG2 -0.45 -0.01 0.02 -0.04 1.46 0.98 1oypA1 LYS 234 HG3 -1.41 -0.02 -0.01 -0.04 1.46 -0.02 1oypA1 LYS 234 HD2 -0.38 0.01 -0.05 -0.04 1.69 1.23 1oypA1 LYS 234 HD3 -0.25 -0.00 -0.01 -0.04 1.68 1.38 1oypA1 LYS 234 HE2 -0.42 0.01 -0.03 -0.04 2.99 2.51 1oypA1 LYS 234 HE3 -1.10 -0.06 -0.04 -0.04 2.99 1.75 1oypA1 GLU 235 H -0.00 0.46 0.04 -0.55 8.60 8.55 1oypA1 GLU 235 HA 0.01 0.03 0.41 -0.75 4.29 3.99 1oypA1 GLU 235 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 1oypA1 GLU 235 HB3 0.01 -0.02 0.12 -0.04 1.99 2.05 1oypA1 GLU 235 HG2 0.05 0.02 0.19 -0.04 2.34 2.57 1oypA1 GLU 235 HG3 0.08 0.08 -0.07 -0.04 2.34 2.38 1oypA1 VAL 236 H 0.07 0.35 -0.36 -0.55 8.24 7.75 1oypA1 VAL 236 HA 0.07 0.07 0.56 -0.75 4.13 4.07 1oypA1 VAL 236 HB 0.06 0.09 0.14 -0.04 2.12 2.37 1oypA1 VAL 236 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 1oypA1 VAL 236 HG23 0.26 -0.03 0.04 -0.04 0.95 1.18 1oypA1 LEU 237 H 0.06 0.50 -0.03 -0.55 8.37 8.35 1oypA1 LEU 237 HA 0.01 -0.03 0.38 -0.75 4.35 3.96 1oypA1 LEU 237 HB2 0.13 0.19 0.23 -0.04 1.64 2.15 1oypA1 LEU 237 HB3 0.18 -0.04 0.16 -0.04 1.64 1.91 1oypA1 LEU 237 HG 0.01 0.03 -0.24 -0.04 1.64 1.40 1oypA1 LEU 237 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.74 1oypA1 LEU 237 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.75 1oypA1 GLY 238 H 0.08 0.42 0.01 -0.55 8.43 8.40 1oypA1 GLY 238 HA2 0.05 0.03 0.33 -0.51 4.01 3.91 1oypA1 GLY 238 HA3 0.04 -0.01 0.28 -0.51 4.01 3.81 1oypA1 ASP 239 H 0.02 0.13 0.19 -0.55 8.40 8.19 1oypA1 ASP 239 HA 0.02 0.03 0.35 -0.75 4.63 4.27 1oypA1 ASP 239 HB2 0.01 -0.03 0.18 -0.04 2.71 2.83 1oypA1 ASP 239 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 1oypA1 SER 240 H 0.01 0.54 -0.37 -0.55 8.46 8.10 1oypA1 SER 240 HA -0.01 0.08 0.55 -0.75 4.49 4.36 1oypA1 SER 240 HB2 -0.03 -0.05 0.19 -0.04 3.95 4.02 1oypA1 SER 240 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.95 1oypA1 LEU 241 H 0.01 0.38 -0.53 -0.55 8.37 7.68 1oypA1 LEU 241 HA -0.03 0.06 0.43 -0.75 4.35 4.06 1oypA1 LEU 241 HB2 -0.08 0.19 -0.20 -0.04 1.64 1.51 1oypA1 LEU 241 HB3 -0.03 -0.08 -0.17 -0.04 1.64 1.31 1oypA1 LEU 241 HG -0.06 0.16 -0.21 -0.04 1.64 1.50 1oypA1 LEU 241 HD13 -0.11 0.01 0.07 -0.04 0.93 0.86 1oypA1 LEU 241 HD23 -0.20 -0.05 -0.15 -0.04 0.89 0.45 1oypA1 PRO 242 HA 0.03 0.12 0.72 -0.51 4.44 4.79 1oypA1 PRO 242 HB2 0.01 0.00 -0.02 -0.04 2.28 2.23 1oypA1 PRO 242 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1oypA1 PRO 242 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 1oypA1 PRO 242 HG3 -0.01 0.03 0.03 -0.04 2.03 2.05 1oypA1 PRO 242 HD2 -0.02 0.08 0.20 -0.04 3.68 3.90 1oypA1 PRO 242 HD3 -0.01 0.17 0.06 -0.04 3.65 3.83 1oypA1 GLU 243 H 0.04 0.31 0.04 -0.55 8.60 8.44 1oypA1 GLU 243 HA 0.03 0.13 0.21 -0.75 4.29 3.91 1oypA1 GLU 243 HB2 0.07 -0.00 -0.02 -0.04 2.09 2.09 1oypA1 GLU 243 HB3 0.02 0.25 -0.14 -0.04 1.99 2.07 1oypA1 GLU 243 HG2 0.15 -0.01 -0.22 -0.04 2.34 2.22 1oypA1 GLU 243 HG3 0.13 0.04 -0.34 -0.04 2.34 2.13