============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 13 1.000 16.079 30.532 13.645 -99.200 -91.000 PHE 18 1.000 18.345 34.417 16.464 -99.200 -91.000 TRP 22 1.040 20.082 38.258 18.010 -99.200 -91.000 TRP6 22 1.020 17.843 39.018 18.123 -99.200 -91.000 HIS 40 0.900 29.240 40.509 17.477 -99.200 -91.000 PHE 53 1.000 32.555 39.097 20.735 -99.200 -91.000 TRP 61 1.040 37.466 37.697 29.888 -99.200 -91.000 TRP6 61 1.020 39.260 36.192 30.209 -99.200 -91.000 TRP 67 1.040 24.519 28.340 19.491 -99.200 -91.000 TRP6 67 1.020 22.691 29.758 20.000 -99.200 -91.000 PHE 76 1.000 19.674 26.539 15.745 -99.200 -91.000 HIS 88 0.900 19.607 18.640 23.407 -99.200 -91.000 TYR 96 0.840 13.338 35.858 12.177 -99.200 -91.000 PHE 99 1.000 10.067 39.169 20.461 -99.200 -91.000 TYR 103 0.840 11.124 28.577 26.171 -99.200 -91.000 TYR 115 0.840 20.101 35.821 24.023 -99.200 -91.000 PHE 129 1.000 12.506 36.351 29.957 -99.200 -91.000 HIS 137 0.900 5.371 24.269 35.035 -99.200 -91.000 PHE 144 1.000 19.201 34.482 38.837 -99.200 -91.000 TYR 145 0.840 15.149 41.795 34.624 -99.200 -91.000 PHE 146 1.000 22.838 37.745 32.493 -99.200 -91.000 TYR 149 0.840 23.888 51.880 32.111 -99.200 -91.000 PHE 151 1.000 25.182 45.343 26.759 -99.200 -91.000 PHE 158 1.000 47.964 37.832 23.853 -99.200 -91.000 HIS 159 0.900 42.157 38.698 27.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovaA1 ALA 10 HA -0.03 -0.01 0.18 -0.75 4.34 3.72 2ovaA1 ALA 10 HB3 -0.03 -0.04 0.03 -0.04 1.41 1.32 2ovaA1 SER 11 H -0.06 0.07 0.07 -0.55 8.46 8.00 2ovaA1 SER 11 HA -0.04 0.13 0.46 -0.75 4.49 4.28 2ovaA1 SER 11 HB2 -0.09 -0.06 0.05 -0.04 3.95 3.80 2ovaA1 SER 11 HB3 -0.10 0.02 0.10 -0.04 3.93 3.92 2ovaA1 PRO 12 HA -0.02 0.15 0.41 -0.51 4.44 4.47 2ovaA1 PRO 12 HB2 0.01 -0.05 0.02 -0.04 2.28 2.21 2ovaA1 PRO 12 HB3 0.02 0.09 0.10 -0.04 2.02 2.18 2ovaA1 PRO 12 HG2 0.00 0.17 0.15 -0.04 2.03 2.32 2ovaA1 PRO 12 HG3 -0.00 0.10 0.13 -0.04 2.03 2.22 2ovaA1 PRO 12 HD2 -0.02 -0.02 0.16 -0.04 3.68 3.75 2ovaA1 PRO 12 HD3 -0.02 0.18 0.29 -0.04 3.65 4.06 2ovaA1 ILE 13 H -0.05 0.07 -0.26 -0.55 8.25 7.47 2ovaA1 ILE 13 HA -0.08 0.15 0.40 -0.75 4.18 3.90 2ovaA1 ILE 13 HB -0.01 -0.02 -0.10 -0.04 1.89 1.72 2ovaA1 ILE 13 HG12 -0.06 0.06 -0.09 -0.04 1.49 1.36 2ovaA1 ILE 13 HG13 -0.02 0.02 -0.08 -0.04 1.21 1.08 2ovaA1 ILE 13 HG23 -0.10 -0.01 -0.25 -0.04 0.93 0.53 2ovaA1 ILE 13 HD13 0.03 -0.03 -0.35 -0.04 0.88 0.50 2ovaA1 SER 14 H -0.08 0.27 -0.50 -0.55 8.46 7.60 2ovaA1 SER 14 HA -0.09 0.03 0.31 -0.75 4.49 3.98 2ovaA1 SER 14 HB2 -0.07 -0.03 0.03 -0.04 3.95 3.84 2ovaA1 SER 14 HB3 -0.09 -0.15 0.06 -0.04 3.93 3.70 2ovaA1 THR 15 H -0.07 0.25 -0.45 -0.55 8.28 7.45 2ovaA1 THR 15 HA -0.06 0.14 0.62 -0.75 4.39 4.33 2ovaA1 THR 15 HB -0.05 -0.05 0.06 -0.04 4.32 4.24 2ovaA1 THR 15 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 2ovaA1 ILE 16 H -0.13 0.28 -0.42 -0.55 8.25 7.43 2ovaA1 ILE 16 HA -0.23 0.01 0.50 -0.75 4.18 3.71 2ovaA1 ILE 16 HB -0.22 0.10 0.07 -0.04 1.89 1.79 2ovaA1 ILE 16 HG12 -0.20 0.05 0.06 -0.04 1.49 1.36 2ovaA1 ILE 16 HG13 -0.39 -0.09 -0.03 -0.04 1.21 0.65 2ovaA1 ILE 16 HG23 -0.65 -0.01 -0.19 -0.04 0.93 0.05 2ovaA1 ILE 16 HD13 -0.50 0.00 -0.09 -0.04 0.88 0.26 2ovaA1 GLN 17 H -0.13 0.08 0.14 -0.55 8.47 8.01 2ovaA1 GLN 17 HA -0.06 0.15 0.52 -0.75 4.36 4.21 2ovaA1 GLN 17 HB2 -0.04 -0.08 0.14 -0.04 2.15 2.13 2ovaA1 GLN 17 HB3 -0.03 0.06 0.01 -0.04 2.02 2.02 2ovaA1 GLN 17 HG2 -0.06 0.11 0.03 -0.04 2.40 2.44 2ovaA1 GLN 17 HG3 -0.03 -0.07 0.03 -0.04 2.39 2.28 2ovaA1 GLN 17 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 2ovaA1 GLN 17 HE22 -0.02 -0.05 0.00 -0.04 7.69 7.59 2ovaA1 PRO 18 HA -0.04 0.09 0.50 -0.51 4.44 4.47 2ovaA1 PRO 18 HB2 -0.07 0.14 0.09 -0.04 2.28 2.40 2ovaA1 PRO 18 HB3 -0.10 -0.04 -0.09 -0.04 2.02 1.75 2ovaA1 PRO 18 HG2 -0.03 -0.03 -0.03 -0.04 2.03 1.90 2ovaA1 PRO 18 HG3 -0.07 -0.04 -0.04 -0.04 2.03 1.84 2ovaA1 PRO 18 HD2 -0.04 0.00 0.19 -0.04 3.68 3.79 2ovaA1 PRO 18 HD3 -0.07 0.31 0.17 -0.04 3.65 4.02 2ovaA1 LYS 19 H -0.01 0.60 0.35 -0.55 8.42 8.80 2ovaA1 LYS 19 HA 0.05 0.07 0.46 -0.75 4.32 4.14 2ovaA1 LYS 19 HB2 0.06 -0.03 -0.16 -0.04 1.87 1.69 2ovaA1 LYS 19 HB3 0.21 -0.09 0.07 -0.04 1.79 1.94 2ovaA1 LYS 19 HG2 0.16 -0.13 -0.13 -0.04 1.46 1.32 2ovaA1 LYS 19 HG3 0.20 0.15 -0.42 -0.04 1.46 1.35 2ovaA1 LYS 19 HD2 0.06 -0.02 0.09 -0.04 1.69 1.77 2ovaA1 LYS 19 HD3 -0.03 -0.15 0.05 -0.04 1.68 1.51 2ovaA1 LYS 19 HE2 -0.20 -0.07 -0.03 -0.04 2.99 2.65 2ovaA1 LYS 19 HE3 0.12 0.09 -0.04 -0.04 2.99 3.12 2ovaA1 ALA 20 H 0.06 0.09 0.19 -0.55 8.40 8.20 2ovaA1 ALA 20 HA 0.06 0.05 0.44 -0.75 4.34 4.13 2ovaA1 ALA 20 HB3 0.05 0.00 0.11 -0.04 1.41 1.53 2ovaA1 ASN 21 H 0.07 0.12 0.19 -0.55 8.53 8.37 2ovaA1 ASN 21 HA 0.07 -0.01 0.33 -0.75 4.76 4.40 2ovaA1 ASN 21 HB2 0.07 0.14 -0.19 -0.04 2.88 2.87 2ovaA1 ASN 21 HB3 0.04 -0.03 0.15 -0.04 2.79 2.92 2ovaA1 ASN 21 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 2ovaA1 ASN 21 HD22 0.05 0.04 -0.16 -0.04 7.74 7.62 2ovaA1 PHE 22 H 0.24 0.30 -0.34 -0.55 8.34 7.99 2ovaA1 PHE 22 HA 0.21 0.01 0.16 -0.75 4.62 4.24 2ovaA1 PHE 22 HB2 0.04 0.23 -0.07 -0.04 3.15 3.31 2ovaA1 PHE 22 HB3 0.04 -0.15 -0.18 -0.04 3.06 2.73 2ovaA1 PHE 22 HD2 0.08 -0.01 -0.15 -0.04 7.28 7.15 2ovaA1 PHE 22 HE2 -0.13 0.01 -0.17 -0.04 7.38 7.05 2ovaA1 PHE 22 HZ -0.47 0.04 -0.19 -0.04 7.32 6.66 2ovaA1 ASP 23 H -0.32 0.16 0.08 -0.55 8.40 7.77 2ovaA1 ASP 23 HA -0.23 0.17 0.91 -0.75 4.63 4.73 2ovaA1 ASP 23 HB2 -0.20 0.24 0.06 -0.04 2.71 2.76 2ovaA1 ASP 23 HB3 -0.59 -0.02 0.20 -0.04 2.70 2.25 2ovaA1 ALA 24 H -0.15 0.29 0.07 -0.55 8.40 8.06 2ovaA1 ALA 24 HA -0.02 0.08 0.28 -0.75 4.34 3.93 2ovaA1 ALA 24 HB3 0.19 0.03 -0.01 -0.04 1.41 1.58 2ovaA1 GLN 25 H -0.10 0.07 -0.26 -0.55 8.47 7.64 2ovaA1 GLN 25 HA -0.03 0.11 0.45 -0.75 4.36 4.14 2ovaA1 GLN 25 HB2 -0.05 -0.01 0.08 -0.04 2.15 2.13 2ovaA1 GLN 25 HB3 -0.11 -0.01 0.03 -0.04 2.02 1.89 2ovaA1 GLN 25 HG2 -0.06 -0.00 -0.01 -0.04 2.40 2.29 2ovaA1 GLN 25 HG3 -0.07 0.06 -0.14 -0.04 2.39 2.20 2ovaA1 GLN 25 HE21 -0.04 0.00 0.06 -0.04 6.97 6.96 2ovaA1 GLN 25 HE22 -0.05 0.04 0.07 -0.04 7.69 7.71 2ovaA1 GLN 26 H -0.26 0.12 -0.21 -0.55 8.47 7.58 2ovaA1 GLN 26 HA -0.15 0.13 0.54 -0.75 4.36 4.13 2ovaA1 GLN 26 HB2 -1.12 0.05 0.07 -0.04 2.15 1.10 2ovaA1 GLN 26 HB3 -0.57 0.02 0.03 -0.04 2.02 1.45 2ovaA1 GLN 26 HG2 -0.23 0.03 -0.01 -0.04 2.40 2.15 2ovaA1 GLN 26 HG3 -0.33 -0.10 0.01 -0.04 2.39 1.92 2ovaA1 GLN 26 HE21 -0.19 0.02 -0.00 -0.04 6.97 6.76 2ovaA1 GLN 26 HE22 -0.30 -0.05 0.02 -0.04 7.69 7.32 2ovaA1 PHE 27 H 0.09 0.17 -0.31 -0.55 8.34 7.74 2ovaA1 PHE 27 HA 0.54 0.08 0.47 -0.75 4.62 4.97 2ovaA1 PHE 27 HB2 0.21 -0.04 -0.05 -0.04 3.15 3.22 2ovaA1 PHE 27 HB3 0.23 0.01 -0.07 -0.04 3.06 3.19 2ovaA1 PHE 27 HD2 0.26 -0.03 -0.15 -0.04 7.28 7.32 2ovaA1 PHE 27 HE2 -0.46 -0.05 -0.13 -0.04 7.38 6.70 2ovaA1 PHE 27 HZ -0.76 -0.03 -0.16 -0.04 7.32 6.33 2ovaA1 ALA 28 H 0.09 0.11 -0.56 -0.55 8.40 7.49 2ovaA1 ALA 28 HA 0.06 -0.05 0.22 -0.75 4.34 3.82 2ovaA1 ALA 28 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 2ovaA1 GLY 29 H -0.07 0.60 0.38 -0.55 8.43 8.80 2ovaA1 GLY 29 HA2 -0.19 -0.05 0.39 -0.51 4.01 3.65 2ovaA1 GLY 29 HA3 -0.26 0.22 0.94 -0.51 4.01 4.40 2ovaA1 THR 30 H -0.33 0.14 0.23 -0.55 8.28 7.77 2ovaA1 THR 30 HA -0.00 0.41 1.02 -0.75 4.39 5.07 2ovaA1 THR 30 HB -0.22 -0.00 0.18 -0.04 4.32 4.24 2ovaA1 THR 30 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.06 2ovaA1 TRP 31 H 0.17 0.51 0.41 -0.55 7.97 8.52 2ovaA1 TRP 31 HA -0.06 0.24 0.74 -0.75 4.62 4.80 2ovaA1 TRP 31 HB2 -0.16 -0.07 -0.00 -0.04 3.23 2.95 2ovaA1 TRP 31 HB3 -0.02 -0.07 -0.13 -0.04 3.23 2.98 2ovaA1 TRP 31 HD1 -0.41 -0.02 -0.30 -0.04 7.22 6.44 2ovaA1 TRP 31 HE1 -1.21 0.55 -0.09 -0.04 10.20 9.41 2ovaA1 TRP 31 HE3 0.01 -0.05 -0.51 -0.04 7.59 7.00 2ovaA1 TRP 31 HZ2 -0.36 0.02 -0.07 -0.04 7.44 6.99 2ovaA1 TRP 31 HZ3 -0.00 -0.14 -0.62 -0.04 7.13 6.33 2ovaA1 TRP 31 HH2 -0.11 -0.24 -0.32 -0.04 7.19 6.48 2ovaA1 LEU 32 H 0.28 0.74 0.32 -0.55 8.37 9.17 2ovaA1 LEU 32 HA 0.19 0.22 1.07 -0.75 4.35 5.07 2ovaA1 LEU 32 HB2 0.03 -0.08 0.03 -0.04 1.64 1.58 2ovaA1 LEU 32 HB3 -0.06 0.08 -0.01 -0.04 1.64 1.62 2ovaA1 LEU 32 HG -0.13 0.11 -0.19 -0.04 1.64 1.39 2ovaA1 LEU 32 HD13 -0.44 -0.03 -0.15 -0.04 0.93 0.27 2ovaA1 LEU 32 HD23 -0.45 0.00 -0.13 -0.04 0.89 0.27 2ovaA1 LEU 33 H 0.24 0.64 0.30 -0.55 8.37 9.01 2ovaA1 LEU 33 HA -0.40 0.04 0.69 -0.75 4.35 3.92 2ovaA1 LEU 33 HB2 -0.09 -0.04 0.02 -0.04 1.64 1.48 2ovaA1 LEU 33 HB3 -0.13 0.03 0.21 -0.04 1.64 1.71 2ovaA1 LEU 33 HG -0.81 0.00 -0.33 -0.04 1.64 0.47 2ovaA1 LEU 33 HD13 -0.85 0.02 -0.04 -0.04 0.93 0.02 2ovaA1 LEU 33 HD23 -0.95 0.00 -0.10 -0.04 0.89 -0.20 2ovaA1 VAL 34 H -0.29 0.66 0.50 -0.55 8.24 8.56 2ovaA1 VAL 34 HA 0.07 0.20 0.82 -0.75 4.13 4.47 2ovaA1 VAL 34 HB -0.21 0.02 0.10 -0.04 2.12 1.99 2ovaA1 VAL 34 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2ovaA1 VAL 34 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 2ovaA1 ALA 35 H -0.40 0.30 0.39 -0.55 8.40 8.14 2ovaA1 ALA 35 HA 0.05 0.28 0.77 -0.75 4.34 4.69 2ovaA1 ALA 35 HB3 -0.54 -0.00 -0.10 -0.04 1.41 0.72 2ovaA1 VAL 36 H 0.17 0.63 0.34 -0.55 8.24 8.83 2ovaA1 VAL 36 HA 0.08 0.24 1.13 -0.75 4.13 4.83 2ovaA1 VAL 36 HB 0.31 0.01 0.10 -0.04 2.12 2.49 2ovaA1 VAL 36 HG13 0.08 -0.00 -0.22 -0.04 0.97 0.78 2ovaA1 VAL 36 HG23 -0.19 -0.02 -0.22 -0.04 0.95 0.48 2ovaA1 GLY 37 H 0.19 0.82 0.41 -0.55 8.43 9.31 2ovaA1 GLY 37 HA2 0.13 0.36 1.05 -0.51 4.01 5.04 2ovaA1 GLY 37 HA3 0.01 -0.05 0.38 -0.51 4.01 3.84 2ovaA1 SER 38 H 0.23 0.78 0.31 -0.55 8.46 9.24 2ovaA1 SER 38 HA 0.08 0.11 0.73 -0.75 4.49 4.65 2ovaA1 SER 38 HB2 0.07 0.04 -0.14 -0.04 3.95 3.87 2ovaA1 SER 38 HB3 0.11 0.08 -0.09 -0.04 3.93 3.98 2ovaA1 ALA 39 H 0.07 0.19 0.16 -0.55 8.40 8.28 2ovaA1 ALA 39 HA 0.10 0.13 0.61 -0.75 4.34 4.42 2ovaA1 ALA 39 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 2ovaA1 ALA 40 H 0.05 -0.07 -0.27 -0.55 8.40 7.57 2ovaA1 ALA 40 HA 0.01 0.06 0.43 -0.75 4.34 4.09 2ovaA1 ALA 40 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 2ovaA1 ARG 41 H -0.01 0.06 0.07 -0.55 8.46 8.03 2ovaA1 ARG 41 HA -0.02 0.01 0.20 -0.75 4.34 3.78 2ovaA1 ARG 41 HB2 -0.09 -0.07 -0.15 -0.04 1.90 1.55 2ovaA1 ARG 41 HB3 -0.18 0.28 0.06 -0.04 1.80 1.91 2ovaA1 ARG 41 HG2 -0.06 0.02 0.26 -0.04 1.67 1.85 2ovaA1 ARG 41 HG3 -0.06 -0.04 -0.03 -0.04 1.67 1.51 2ovaA1 ARG 41 HD2 -0.10 0.01 -4.14 -0.04 3.22 -1.05 2ovaA1 ARG 41 HD3 -0.13 -0.03 0.11 -0.04 3.22 3.13 2ovaA1 ARG 49 HA -0.08 -0.09 0.23 -0.75 4.34 3.64 2ovaA1 ARG 49 HB2 -0.04 -0.03 0.05 -0.04 1.90 1.84 2ovaA1 ARG 49 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.71 2ovaA1 ARG 49 HG2 -0.04 0.08 -0.16 -0.04 1.67 1.50 2ovaA1 ARG 49 HG3 -0.05 -0.02 0.01 -0.04 1.67 1.57 2ovaA1 ARG 49 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.16 2ovaA1 ARG 49 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.12 2ovaA1 ALA 50 H -0.20 0.07 0.07 -0.55 8.40 7.80 2ovaA1 ALA 50 HA -0.30 -0.00 0.41 -0.75 4.34 3.70 2ovaA1 ALA 50 HB3 -0.90 -0.00 0.06 -0.04 1.41 0.53 2ovaA1 GLU 51 H 0.12 0.10 0.21 -0.55 8.60 8.49 2ovaA1 GLU 51 HA 0.01 0.14 0.91 -0.75 4.29 4.60 2ovaA1 GLU 51 HB2 0.10 -0.09 0.01 -0.04 2.09 2.07 2ovaA1 GLU 51 HB3 0.06 0.22 0.14 -0.04 1.99 2.36 2ovaA1 GLU 51 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2ovaA1 GLU 51 HG3 0.01 0.19 0.02 -0.04 2.34 2.52 2ovaA1 ALA 52 H -0.03 0.17 0.22 -0.55 8.40 8.21 2ovaA1 ALA 52 HA -0.23 0.12 0.45 -0.75 4.34 3.93 2ovaA1 ALA 52 HB3 -0.52 0.03 -0.07 -0.04 1.41 0.82 2ovaA1 THR 53 H 0.16 0.23 0.30 -0.55 8.28 8.43 2ovaA1 THR 53 HA 0.21 0.40 1.20 -0.75 4.39 5.45 2ovaA1 THR 53 HB 0.04 -0.07 0.16 -0.04 4.32 4.42 2ovaA1 THR 53 HG23 0.13 -0.02 -0.17 -0.04 1.22 1.11 2ovaA1 THR 54 H 0.27 0.65 0.45 -0.55 8.28 9.11 2ovaA1 THR 54 HA 0.25 0.23 1.12 -0.75 4.39 5.24 2ovaA1 THR 54 HB 0.20 0.04 0.21 -0.04 4.32 4.72 2ovaA1 THR 54 HG23 0.12 0.00 -0.08 -0.04 1.22 1.22 2ovaA1 LEU 55 H 0.24 0.75 0.45 -0.55 8.37 9.27 2ovaA1 LEU 55 HA 0.15 0.30 1.21 -0.75 4.35 5.25 2ovaA1 LEU 55 HB2 0.14 -0.01 0.08 -0.04 1.64 1.81 2ovaA1 LEU 55 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 2ovaA1 LEU 55 HG 0.07 0.01 -0.11 -0.04 1.64 1.57 2ovaA1 LEU 55 HD13 0.29 -0.01 -0.44 -0.04 0.93 0.73 2ovaA1 LEU 55 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.51 2ovaA1 HIS 56 H 0.17 0.68 0.35 -0.55 8.41 9.06 2ovaA1 HIS 56 HA 0.03 0.23 0.83 -0.75 4.63 4.97 2ovaA1 HIS 56 HB2 0.26 -0.05 0.21 -0.04 3.26 3.64 2ovaA1 HIS 56 HB3 0.08 -0.01 0.01 -0.04 3.20 3.24 2ovaA1 HIS 56 HD2 0.08 -0.04 -0.03 -0.04 6.97 6.93 2ovaA1 HIS 56 HE1 -0.12 -0.02 -0.07 -0.04 7.75 7.50 2ovaA1 VAL 57 H 0.02 0.80 0.28 -0.55 8.24 8.80 2ovaA1 VAL 57 HA -0.12 0.24 1.04 -0.75 4.13 4.54 2ovaA1 VAL 57 HB 0.05 0.11 0.03 -0.04 2.12 2.27 2ovaA1 VAL 57 HG13 -0.00 -0.03 -0.27 -0.04 0.97 0.63 2ovaA1 VAL 57 HG23 -0.10 -0.00 -0.23 -0.04 0.95 0.58 2ovaA1 ALA 58 H -0.08 0.61 0.29 -0.55 8.40 8.67 2ovaA1 ALA 58 HA -0.01 0.17 0.88 -0.75 4.34 4.62 2ovaA1 ALA 58 HB3 -0.02 0.00 0.00 -0.04 1.41 1.36 2ovaA1 PRO 59 HA 0.05 0.14 0.53 -0.51 4.44 4.64 2ovaA1 PRO 59 HB2 0.02 -0.02 0.00 -0.04 2.28 2.24 2ovaA1 PRO 59 HB3 0.05 0.03 -0.01 -0.04 2.02 2.06 2ovaA1 PRO 59 HG2 0.01 -0.00 -0.05 -0.04 2.03 1.94 2ovaA1 PRO 59 HG3 0.05 0.18 -0.24 -0.04 2.03 1.98 2ovaA1 PRO 59 HD2 -0.00 0.09 0.21 -0.04 3.68 3.93 2ovaA1 PRO 59 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 2ovaA1 GLN 60 H 0.06 0.71 -0.02 -0.55 8.47 8.68 2ovaA1 GLN 60 HA 0.03 0.13 0.63 -0.75 4.36 4.39 2ovaA1 GLN 60 HB2 0.02 0.08 -0.20 -0.04 2.15 2.01 2ovaA1 GLN 60 HB3 0.04 -0.10 -0.05 -0.04 2.02 1.88 2ovaA1 GLN 60 HG2 0.04 -0.05 -0.07 -0.04 2.40 2.28 2ovaA1 GLN 60 HG3 0.02 0.06 0.01 -0.04 2.39 2.44 2ovaA1 GLN 60 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 2ovaA1 GLN 60 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2ovaA1 GLY 61 H 0.04 0.19 -0.01 -0.55 8.43 8.10 2ovaA1 GLY 61 HA2 0.04 0.07 0.35 -0.51 4.01 3.95 2ovaA1 GLY 61 HA3 0.05 0.03 0.57 -0.51 4.01 4.15 2ovaA1 THR 62 H 0.07 0.13 0.27 -0.55 8.28 8.20 2ovaA1 THR 62 HA 0.11 0.16 0.71 -0.75 4.39 4.62 2ovaA1 THR 62 HB 0.07 0.01 0.16 -0.04 4.32 4.52 2ovaA1 THR 62 HG23 0.04 0.00 0.03 -0.04 1.22 1.26 2ovaA1 ALA 63 H 0.12 0.31 -0.09 -0.55 8.40 8.19 2ovaA1 ALA 63 HA 0.36 0.22 0.79 -0.75 4.34 4.95 2ovaA1 ALA 63 HB3 0.14 0.00 0.06 -0.04 1.41 1.57 2ovaA1 MET 64 H 0.13 0.55 0.22 -0.55 8.47 8.82 2ovaA1 MET 64 HA -0.00 0.16 0.84 -0.75 4.52 4.77 2ovaA1 MET 64 HB2 -0.33 -0.04 -0.00 -0.04 2.15 1.74 2ovaA1 MET 64 HB3 -0.28 0.05 -0.19 -0.04 2.03 1.57 2ovaA1 MET 64 HG2 0.08 0.02 -0.17 -0.04 2.63 2.51 2ovaA1 MET 64 HG3 0.14 -0.00 -0.48 -0.04 2.56 2.18 2ovaA1 MET 64 HE3 -0.70 -0.00 -0.18 -0.04 2.10 1.17 2ovaA1 ALA 65 H -0.06 0.78 0.24 -0.55 8.40 8.82 2ovaA1 ALA 65 HA -0.07 0.06 0.82 -0.75 4.34 4.39 2ovaA1 ALA 65 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 2ovaA1 VAL 66 H -0.19 0.61 0.33 -0.55 8.24 8.44 2ovaA1 VAL 66 HA -0.23 0.40 1.22 -0.75 4.13 4.76 2ovaA1 VAL 66 HB -0.61 -0.09 -0.02 -0.04 2.12 1.36 2ovaA1 VAL 66 HG13 -0.33 0.00 -0.30 -0.04 0.97 0.31 2ovaA1 VAL 66 HG23 -1.54 0.01 -0.35 -0.04 0.95 -0.97 2ovaA1 SER 67 H -0.04 0.69 0.36 -0.55 8.46 8.92 2ovaA1 SER 67 HA -0.16 0.28 1.10 -0.75 4.49 4.95 2ovaA1 SER 67 HB2 0.07 0.04 0.18 -0.04 3.95 4.20 2ovaA1 SER 67 HB3 -0.51 0.01 -0.07 -0.04 3.93 3.32 2ovaA1 THR 68 H -0.21 0.58 0.37 -0.55 8.28 8.46 2ovaA1 THR 68 HA 0.00 0.30 1.11 -0.75 4.39 5.04 2ovaA1 THR 68 HB -0.01 -0.06 0.14 -0.04 4.32 4.35 2ovaA1 THR 68 HG23 0.09 0.01 -0.17 -0.04 1.22 1.11 2ovaA1 PHE 69 H 0.22 0.82 0.40 -0.55 8.34 9.23 2ovaA1 PHE 69 HA 0.08 0.36 1.08 -0.75 4.62 5.38 2ovaA1 PHE 69 HB2 -0.01 0.10 0.19 -0.04 3.15 3.39 2ovaA1 PHE 69 HB3 0.03 -0.07 -0.22 -0.04 3.06 2.75 2ovaA1 PHE 69 HD2 -0.15 0.08 -0.30 -0.04 7.28 6.86 2ovaA1 PHE 69 HE2 -0.30 -0.05 -0.19 -0.04 7.38 6.80 2ovaA1 PHE 69 HZ -0.05 -0.01 -0.15 -0.04 7.32 7.07 2ovaA1 ARG 70 H 0.25 0.64 0.35 -0.55 8.46 9.14 2ovaA1 ARG 70 HA 0.18 0.43 1.08 -0.75 4.34 5.26 2ovaA1 ARG 70 HB2 0.15 -0.04 0.04 -0.04 1.90 2.01 2ovaA1 ARG 70 HB3 0.11 0.04 -0.09 -0.04 1.80 1.82 2ovaA1 ARG 70 HG2 0.13 0.06 -0.18 -0.04 1.67 1.64 2ovaA1 ARG 70 HG3 0.11 -0.07 -0.39 -0.04 1.67 1.27 2ovaA1 ARG 70 HD2 0.04 -0.02 -0.12 -0.04 3.22 3.08 2ovaA1 ARG 70 HD3 0.06 0.03 -0.10 -0.04 3.22 3.17 2ovaA1 LYS 71 H 0.12 0.46 0.22 -0.55 8.42 8.67 2ovaA1 LYS 71 HA 0.18 0.18 0.74 -0.75 4.32 4.66 2ovaA1 LYS 71 HB2 0.09 0.01 0.02 -0.04 1.87 1.94 2ovaA1 LYS 71 HB3 0.04 -0.05 0.27 -0.04 1.79 2.00 2ovaA1 LYS 71 HG2 0.04 0.12 0.03 -0.04 1.46 1.61 2ovaA1 LYS 71 HG3 0.06 -0.17 -0.27 -0.04 1.46 1.04 2ovaA1 LYS 71 HD2 0.05 -0.20 -0.24 -0.04 1.69 1.26 2ovaA1 LYS 71 HD3 0.09 0.12 -0.39 -0.04 1.68 1.45 2ovaA1 LYS 71 HE2 0.04 0.00 -0.29 -0.04 2.99 2.70 2ovaA1 LYS 71 HE3 0.07 -0.02 -0.28 -0.04 2.99 2.72 2ovaA1 LEU 72 H 0.27 0.84 0.27 -0.55 8.37 9.21 2ovaA1 LEU 72 HA 0.08 0.13 0.90 -0.75 4.35 4.71 2ovaA1 LEU 72 HB2 0.01 0.04 -0.15 -0.04 1.64 1.50 2ovaA1 LEU 72 HB3 0.24 0.03 0.09 -0.04 1.64 1.95 2ovaA1 LEU 72 HG 0.08 -0.02 -0.24 -0.04 1.64 1.43 2ovaA1 LEU 72 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2ovaA1 LEU 72 HD23 -0.25 -0.00 -0.05 -0.04 0.89 0.55 2ovaA1 ASP 73 H 0.06 0.20 0.10 -0.55 8.40 8.22 2ovaA1 ASP 73 HA 0.05 0.04 0.35 -0.75 4.63 4.30 2ovaA1 ASP 73 HB2 0.12 0.13 -0.00 -0.04 2.71 2.92 2ovaA1 ASP 73 HB3 0.06 0.01 0.20 -0.04 2.70 2.92 2ovaA1 GLY 74 H 0.05 0.07 -0.23 -0.55 8.43 7.78 2ovaA1 GLY 74 HA2 0.03 -0.01 0.25 -0.51 4.01 3.77 2ovaA1 GLY 74 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 2ovaA1 ILE 75 H 0.10 0.52 -0.54 -0.55 8.25 7.77 2ovaA1 ILE 75 HA -0.12 0.13 0.96 -0.75 4.18 4.40 2ovaA1 ILE 75 HB 0.11 0.11 0.07 -0.04 1.89 2.15 2ovaA1 ILE 75 HG12 0.02 0.19 -0.10 -0.04 1.49 1.56 2ovaA1 ILE 75 HG13 -0.08 -0.04 -0.02 -0.04 1.21 1.03 2ovaA1 ILE 75 HG23 -1.01 -0.01 -0.11 -0.04 0.93 -0.25 2ovaA1 ILE 75 HD13 -0.12 0.02 -0.11 -0.04 0.88 0.63 2ovaA1 CYS 76 H -0.17 0.13 0.18 -0.55 8.50 8.09 2ovaA1 CYS 76 HA 0.15 0.25 0.79 -0.75 4.58 5.01 2ovaA1 CYS 76 HB2 0.02 -0.02 0.04 -0.04 2.97 2.98 2ovaA1 CYS 76 HB3 0.01 0.02 0.18 -0.04 2.97 3.13 2ovaA1 TRP 77 H 0.40 0.73 0.38 -0.55 7.97 8.93 2ovaA1 TRP 77 HA 0.12 0.24 1.04 -0.75 4.62 5.26 2ovaA1 TRP 77 HB2 0.05 -0.01 0.14 -0.04 3.23 3.37 2ovaA1 TRP 77 HB3 0.06 0.01 -0.01 -0.04 3.23 3.25 2ovaA1 TRP 77 HD1 0.02 0.18 -0.02 -0.04 7.22 7.36 2ovaA1 TRP 77 HE1 0.00 0.07 -0.04 -0.04 10.20 10.19 2ovaA1 TRP 77 HE3 0.12 0.02 -0.06 -0.04 7.59 7.62 2ovaA1 TRP 77 HZ2 0.13 -0.00 -0.04 -0.04 7.44 7.48 2ovaA1 TRP 77 HZ3 0.10 0.00 -0.02 -0.04 7.13 7.17 2ovaA1 TRP 77 HH2 0.14 -0.01 -0.02 -0.04 7.19 7.26 2ovaA1 GLN 78 H 0.17 0.74 0.39 -0.55 8.47 9.23 2ovaA1 GLN 78 HA -0.25 0.42 1.12 -0.75 4.36 4.89 2ovaA1 GLN 78 HB2 -0.10 -0.05 -0.14 -0.04 2.15 1.82 2ovaA1 GLN 78 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2ovaA1 GLN 78 HG2 -0.23 -0.08 -0.40 -0.04 2.40 1.66 2ovaA1 GLN 78 HG3 -0.96 0.03 -0.15 -0.04 2.39 1.28 2ovaA1 GLN 78 HE21 0.08 0.01 -0.10 -0.04 6.97 6.92 2ovaA1 GLN 78 HE22 -0.14 -0.02 -0.13 -0.04 7.69 7.36 2ovaA1 VAL 79 H -0.23 0.55 0.35 -0.55 8.24 8.37 2ovaA1 VAL 79 HA -0.00 0.22 1.05 -0.75 4.13 4.65 2ovaA1 VAL 79 HB -0.01 -0.03 0.16 -0.04 2.12 2.19 2ovaA1 VAL 79 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 2ovaA1 VAL 79 HG23 0.05 0.01 -0.17 -0.04 0.95 0.79 2ovaA1 ARG 80 H -0.02 0.66 0.37 -0.55 8.46 8.91 2ovaA1 ARG 80 HA -0.06 0.26 1.00 -0.75 4.34 4.78 2ovaA1 ARG 80 HB2 -0.01 -0.18 0.22 -0.04 1.90 1.89 2ovaA1 ARG 80 HB3 -0.02 0.01 0.01 -0.04 1.80 1.76 2ovaA1 ARG 80 HG2 -0.05 0.07 -0.08 -0.04 1.67 1.56 2ovaA1 ARG 80 HG3 -0.06 -0.01 -0.18 -0.04 1.67 1.38 2ovaA1 ARG 80 HD2 -0.01 -0.07 -0.08 -0.04 3.22 3.02 2ovaA1 ARG 80 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.11 2ovaA1 GLN 81 H -0.01 0.82 0.40 -0.55 8.47 9.13 2ovaA1 GLN 81 HA 0.06 0.01 0.80 -0.75 4.36 4.47 2ovaA1 GLN 81 HB2 0.20 0.09 -0.03 -0.04 2.15 2.37 2ovaA1 GLN 81 HB3 0.20 -0.03 0.03 -0.04 2.02 2.18 2ovaA1 GLN 81 HG2 0.07 -0.01 -0.12 -0.04 2.40 2.30 2ovaA1 GLN 81 HG3 0.06 -0.04 -0.63 -0.04 2.39 1.73 2ovaA1 GLN 81 HE21 0.06 0.03 -0.09 -0.04 6.97 6.94 2ovaA1 GLN 81 HE22 0.05 -0.02 -0.08 -0.04 7.69 7.60 2ovaA1 LEU 82 H 0.13 0.21 0.13 -0.55 8.37 8.30 2ovaA1 LEU 82 HA 0.06 0.23 1.00 -0.75 4.35 4.89 2ovaA1 LEU 82 HB2 0.05 -0.06 -0.06 -0.04 1.64 1.53 2ovaA1 LEU 82 HB3 0.08 -0.04 0.14 -0.04 1.64 1.78 2ovaA1 LEU 82 HG 0.11 0.02 -0.32 -0.04 1.64 1.41 2ovaA1 LEU 82 HD13 0.05 0.04 -0.16 -0.04 0.93 0.81 2ovaA1 LEU 82 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.85 2ovaA1 TRP 83 H 0.18 0.83 0.25 -0.55 7.97 8.69 2ovaA1 TRP 83 HA -0.00 0.18 0.72 -0.75 4.62 4.77 2ovaA1 TRP 83 HB2 -0.29 0.00 0.21 -0.04 3.23 3.11 2ovaA1 TRP 83 HB3 -0.29 0.01 -0.03 -0.04 3.23 2.87 2ovaA1 TRP 83 HD1 -0.05 -0.14 -0.47 -0.04 7.22 6.52 2ovaA1 TRP 83 HE1 -0.05 0.01 -0.17 -0.04 10.20 9.94 2ovaA1 TRP 83 HE3 -0.86 -0.01 -0.17 -0.04 7.59 6.50 2ovaA1 TRP 83 HZ2 -0.07 0.01 -0.17 -0.04 7.44 7.17 2ovaA1 TRP 83 HZ3 -0.32 0.00 -0.19 -0.04 7.13 6.58 2ovaA1 TRP 83 HH2 -0.20 0.01 -0.18 -0.04 7.19 6.78 2ovaA1 GLY 84 H 0.17 0.61 0.30 -0.55 8.43 8.96 2ovaA1 GLY 84 HA2 0.19 -0.01 0.54 -0.51 4.01 4.22 2ovaA1 GLY 84 HA3 0.12 0.06 0.33 -0.51 4.01 4.01 2ovaA1 ASP 85 H 0.14 0.06 0.12 -0.55 8.40 8.17 2ovaA1 ASP 85 HA -0.12 0.25 0.66 -0.75 4.63 4.66 2ovaA1 ASP 85 HB2 0.08 0.41 0.06 -0.04 2.71 3.22 2ovaA1 ASP 85 HB3 0.07 -0.13 0.09 -0.04 2.70 2.68 2ovaA1 THR 86 H -0.17 0.59 0.20 -0.55 8.28 8.36 2ovaA1 THR 86 HA -0.01 0.17 0.76 -0.75 4.39 4.56 2ovaA1 THR 86 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 2ovaA1 THR 86 HG23 0.02 0.00 -0.22 -0.04 1.22 0.99 2ovaA1 GLY 87 H -0.08 0.08 -0.42 -0.55 8.43 7.47 2ovaA1 GLY 87 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.74 2ovaA1 GLY 87 HA3 -0.04 0.23 0.92 -0.51 4.01 4.60 2ovaA1 VAL 88 H -0.08 0.20 -0.10 -0.55 8.24 7.71 2ovaA1 VAL 88 HA -0.05 0.06 0.57 -0.75 4.13 3.96 2ovaA1 VAL 88 HB -0.09 -0.00 0.05 -0.04 2.12 2.03 2ovaA1 VAL 88 HG13 -0.05 0.06 -0.06 -0.04 0.97 0.88 2ovaA1 VAL 88 HG23 -0.04 0.01 0.02 -0.04 0.95 0.90 2ovaA1 LEU 89 H -0.02 0.11 0.20 -0.55 8.37 8.11 2ovaA1 LEU 89 HA -0.05 0.01 0.42 -0.75 4.35 3.97 2ovaA1 LEU 89 HB2 0.06 -0.05 0.20 -0.04 1.64 1.81 2ovaA1 LEU 89 HB3 0.17 0.08 0.05 -0.04 1.64 1.90 2ovaA1 LEU 89 HG 0.02 -0.00 0.16 -0.04 1.64 1.78 2ovaA1 LEU 89 HD13 0.06 0.02 0.03 -0.04 0.93 1.00 2ovaA1 LEU 89 HD23 0.07 0.02 0.06 -0.04 0.89 0.99 2ovaA1 GLY 90 H -0.31 0.13 0.17 -0.55 8.43 7.88 2ovaA1 GLY 90 HA2 -0.76 -0.06 0.33 -0.51 4.01 3.00 2ovaA1 GLY 90 HA3 -0.26 0.23 0.76 -0.51 4.01 4.23 2ovaA1 ARG 91 H -0.49 0.48 -0.02 -0.55 8.46 7.88 2ovaA1 ARG 91 HA -0.21 0.25 1.04 -0.75 4.34 4.66 2ovaA1 ARG 91 HB2 -0.20 -0.07 0.10 -0.04 1.90 1.69 2ovaA1 ARG 91 HB3 -0.12 0.01 0.03 -0.04 1.80 1.67 2ovaA1 ARG 91 HG2 -0.12 0.07 -0.14 -0.04 1.67 1.43 2ovaA1 ARG 91 HG3 -0.15 0.04 -0.25 -0.04 1.67 1.27 2ovaA1 ARG 91 HD2 -0.08 0.05 -0.04 -0.04 3.22 3.11 2ovaA1 ARG 91 HD3 -0.09 -0.14 -0.03 -0.04 3.22 2.92 2ovaA1 PHE 92 H -0.01 0.91 0.43 -0.55 8.34 9.12 2ovaA1 PHE 92 HA -0.03 0.27 1.10 -0.75 4.62 5.21 2ovaA1 PHE 92 HB2 -0.22 -0.05 -0.08 -0.04 3.15 2.77 2ovaA1 PHE 92 HB3 0.02 -0.09 -0.07 -0.04 3.06 2.87 2ovaA1 PHE 92 HD2 -0.01 0.08 -0.43 -0.04 7.28 6.88 2ovaA1 PHE 92 HE2 -0.28 0.06 -0.14 -0.04 7.38 6.98 2ovaA1 PHE 92 HZ 0.11 -0.04 -0.15 -0.04 7.32 7.20 2ovaA1 LEU 93 H 0.12 0.48 0.28 -0.55 8.37 8.70 2ovaA1 LEU 93 HA -0.24 0.25 1.08 -0.75 4.35 4.69 2ovaA1 LEU 93 HB2 -0.13 0.04 -0.14 -0.04 1.64 1.36 2ovaA1 LEU 93 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.54 2ovaA1 LEU 93 HG -0.14 -0.05 -0.40 -0.04 1.64 1.00 2ovaA1 LEU 93 HD13 -0.64 0.04 -0.06 -0.04 0.93 0.23 2ovaA1 LEU 93 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 2ovaA1 LEU 94 H -0.24 0.81 0.38 -0.55 8.37 8.78 2ovaA1 LEU 94 HA -0.04 0.13 1.00 -0.75 4.35 4.69 2ovaA1 LEU 94 HB2 -0.30 -0.02 0.02 -0.04 1.64 1.30 2ovaA1 LEU 94 HB3 -0.18 0.01 0.25 -0.04 1.64 1.68 2ovaA1 LEU 94 HG -0.03 0.23 -0.12 -0.04 1.64 1.68 2ovaA1 LEU 94 HD13 0.09 -0.03 0.02 -0.04 0.93 0.97 2ovaA1 LEU 94 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2ovaA1 GLN 95 H -0.00 0.12 0.18 -0.55 8.47 8.22 2ovaA1 GLN 95 HA -0.04 0.07 0.42 -0.75 4.36 4.05 2ovaA1 GLN 95 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 2ovaA1 GLN 95 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 2ovaA1 GLN 95 HG2 0.01 0.02 0.08 -0.04 2.40 2.47 2ovaA1 GLN 95 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 2ovaA1 GLN 95 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 2ovaA1 GLN 95 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 2ovaA1 ALA 96 H -0.01 0.22 0.09 -0.55 8.40 8.15 2ovaA1 ALA 96 HA -0.01 0.13 0.74 -0.75 4.34 4.45 2ovaA1 ALA 96 HB3 -0.01 0.05 -0.34 -0.04 1.41 1.07 2ovaA1 ARG 97 H 0.00 0.19 -0.04 -0.55 8.46 8.05 2ovaA1 ARG 97 HA 0.00 0.21 0.83 -0.75 4.34 4.63 2ovaA1 ARG 97 HB2 0.01 -0.02 0.03 -0.04 1.90 1.87 2ovaA1 ARG 97 HB3 0.01 0.05 0.16 -0.04 1.80 1.98 2ovaA1 ARG 97 HG2 0.00 0.08 -0.19 -0.04 1.67 1.53 2ovaA1 ARG 97 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.57 2ovaA1 ARG 97 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2ovaA1 ARG 97 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 2ovaA1 GLY 98 H 0.00 0.19 -0.06 -0.55 8.43 8.02 2ovaA1 GLY 98 HA2 0.00 0.06 0.28 -0.51 4.01 3.85 2ovaA1 GLY 98 HA3 0.00 0.23 0.81 -0.51 4.01 4.55 2ovaA1 ALA 99 H -0.00 -0.13 -0.19 -0.55 8.40 7.53 2ovaA1 ALA 99 HA -0.00 0.27 0.83 -0.75 4.34 4.68 2ovaA1 ALA 99 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 2ovaA1 ARG 100 H -0.01 -0.02 -0.06 -0.55 8.46 7.82 2ovaA1 ARG 100 HA -0.01 0.18 0.56 -0.75 4.34 4.32 2ovaA1 ARG 100 HB2 -0.01 0.11 -0.28 -0.04 1.90 1.68 2ovaA1 ARG 100 HB3 -0.01 -0.14 0.14 -0.04 1.80 1.75 2ovaA1 ARG 100 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.61 2ovaA1 ARG 100 HG3 -0.01 -0.02 -0.09 -0.04 1.67 1.52 2ovaA1 ARG 100 HD2 -0.01 0.06 0.03 -0.04 3.22 3.26 2ovaA1 ARG 100 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2ovaA1 GLY 101 H -0.01 0.25 0.15 -0.55 8.43 8.27 2ovaA1 GLY 101 HA2 -0.01 0.17 0.82 -0.51 4.01 4.49 2ovaA1 GLY 101 HA3 -0.00 0.04 0.33 -0.51 4.01 3.86 2ovaA1 ALA 102 H -0.01 0.09 0.17 -0.55 8.40 8.11 2ovaA1 ALA 102 HA -0.07 0.20 0.45 -0.75 4.34 4.16 2ovaA1 ALA 102 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.39 2ovaA1 VAL 103 H -0.15 0.54 0.35 -0.55 8.24 8.43 2ovaA1 VAL 103 HA -0.04 0.37 1.16 -0.75 4.13 4.86 2ovaA1 VAL 103 HB -0.14 -0.08 0.18 -0.04 2.12 2.04 2ovaA1 VAL 103 HG13 -0.12 0.00 -0.18 -0.04 0.97 0.63 2ovaA1 VAL 103 HG23 -0.05 0.03 -0.10 -0.04 0.95 0.79 2ovaA1 HIS 104 H 0.07 0.46 0.35 -0.55 8.41 8.75 2ovaA1 HIS 104 HA -0.10 0.23 1.03 -0.75 4.63 5.04 2ovaA1 HIS 104 HB2 -0.05 -0.08 0.16 -0.04 3.26 3.25 2ovaA1 HIS 104 HB3 -0.07 0.09 0.04 -0.04 3.20 3.22 2ovaA1 HIS 104 HD2 -0.06 0.08 -0.02 -0.04 6.97 6.94 2ovaA1 HIS 104 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.59 2ovaA1 VAL 105 H -0.07 0.71 0.36 -0.55 8.24 8.68 2ovaA1 VAL 105 HA -0.11 0.36 1.12 -0.75 4.13 4.75 2ovaA1 VAL 105 HB -0.42 -0.10 -0.05 -0.04 2.12 1.51 2ovaA1 VAL 105 HG13 -0.49 0.00 -0.21 -0.04 0.97 0.23 2ovaA1 VAL 105 HG23 -0.64 0.00 -0.33 -0.04 0.95 -0.06 2ovaA1 VAL 106 H -0.00 0.60 0.36 -0.55 8.24 8.65 2ovaA1 VAL 106 HA -0.05 0.34 1.11 -0.75 4.13 4.78 2ovaA1 VAL 106 HB 0.02 -0.08 0.06 -0.04 2.12 2.08 2ovaA1 VAL 106 HG13 -0.07 0.03 -0.39 -0.04 0.97 0.50 2ovaA1 VAL 106 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.65 2ovaA1 VAL 107 H -0.16 0.64 0.25 -0.55 8.24 8.41 2ovaA1 VAL 107 HA -0.09 0.08 0.77 -0.75 4.13 4.14 2ovaA1 VAL 107 HB -0.65 -0.02 0.21 -0.04 2.12 1.62 2ovaA1 VAL 107 HG13 -0.22 -0.01 -0.18 -0.04 0.97 0.52 2ovaA1 VAL 107 HG23 -0.55 0.01 -0.09 -0.04 0.95 0.27 2ovaA1 ALA 108 H 0.11 0.43 0.31 -0.55 8.40 8.71 2ovaA1 ALA 108 HA 0.02 0.14 0.69 -0.75 4.34 4.43 2ovaA1 ALA 108 HB3 0.21 0.00 0.03 -0.04 1.41 1.61 2ovaA1 GLU 109 H 0.11 0.38 0.27 -0.55 8.60 8.81 2ovaA1 GLU 109 HA 0.06 0.20 0.88 -0.75 4.29 4.68 2ovaA1 GLU 109 HB2 0.30 -0.08 0.07 -0.04 2.09 2.34 2ovaA1 GLU 109 HB3 0.29 -0.02 0.01 -0.04 1.99 2.22 2ovaA1 GLU 109 HG2 0.12 0.13 -0.11 -0.04 2.34 2.44 2ovaA1 GLU 109 HG3 0.17 -0.04 -0.43 -0.04 2.34 1.99 2ovaA1 THR 110 H -0.12 0.38 0.18 -0.55 8.28 8.17 2ovaA1 THR 110 HA -1.00 0.13 0.51 -0.75 4.39 3.27 2ovaA1 THR 110 HB -0.17 0.09 0.01 -0.04 4.32 4.21 2ovaA1 THR 110 HG23 -0.42 0.01 -0.19 -0.04 1.22 0.58 2ovaA1 ASP 111 H -0.65 0.24 0.28 -0.55 8.40 7.73 2ovaA1 ASP 111 HA -0.08 0.28 0.90 -0.75 4.63 4.98 2ovaA1 ASP 111 HB2 0.11 0.08 0.21 -0.04 2.71 3.07 2ovaA1 ASP 111 HB3 0.14 0.05 0.06 -0.04 2.70 2.91 2ovaA1 TYR 112 H -0.15 0.09 0.03 -0.55 8.29 7.70 2ovaA1 TYR 112 HA 0.41 0.07 0.27 -0.75 4.56 4.56 2ovaA1 TYR 112 HB2 0.06 0.18 0.11 -0.04 3.06 3.37 2ovaA1 TYR 112 HB3 0.09 0.25 -0.04 -0.04 2.98 3.23 2ovaA1 TYR 112 HD2 0.21 0.10 -0.31 -0.04 7.15 7.10 2ovaA1 TYR 112 HE2 -0.11 0.02 -0.09 -0.04 6.85 6.62 2ovaA1 GLN 113 H 0.14 0.22 -0.84 -0.55 8.47 7.44 2ovaA1 GLN 113 HA -0.05 0.29 0.75 -0.75 4.36 4.59 2ovaA1 GLN 113 HB2 0.07 -0.07 0.05 -0.04 2.15 2.16 2ovaA1 GLN 113 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2ovaA1 GLN 113 HG2 0.02 0.04 -0.00 -0.04 2.40 2.42 2ovaA1 GLN 113 HG3 0.12 0.11 0.07 -0.04 2.39 2.64 2ovaA1 GLN 113 HE21 0.04 -0.04 0.03 -0.04 6.97 6.96 2ovaA1 GLN 113 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 2ovaA1 SER 114 H 0.13 -0.18 -0.05 -0.55 8.46 7.82 2ovaA1 SER 114 HA 0.04 0.24 0.91 -0.75 4.49 4.93 2ovaA1 SER 114 HB2 0.15 0.02 0.12 -0.04 3.95 4.19 2ovaA1 SER 114 HB3 0.12 0.08 -0.18 -0.04 3.93 3.90 2ovaA1 PHE 115 H 0.16 -0.06 0.21 -0.55 8.34 8.09 2ovaA1 PHE 115 HA 0.41 0.38 1.04 -0.75 4.62 5.70 2ovaA1 PHE 115 HB2 0.11 0.12 0.15 -0.04 3.15 3.49 2ovaA1 PHE 115 HB3 0.13 -0.06 -0.17 -0.04 3.06 2.91 2ovaA1 PHE 115 HD2 0.09 0.02 -0.15 -0.04 7.28 7.19 2ovaA1 PHE 115 HE2 0.07 0.05 -0.17 -0.04 7.38 7.29 2ovaA1 PHE 115 HZ 0.06 0.07 -0.17 -0.04 7.32 7.23 2ovaA1 ALA 116 H 0.24 0.61 0.35 -0.55 8.40 9.05 2ovaA1 ALA 116 HA -0.23 0.20 0.85 -0.75 4.34 4.41 2ovaA1 ALA 116 HB3 -0.53 0.01 -0.04 -0.04 1.41 0.80 2ovaA1 VAL 117 H 0.10 0.81 0.39 -0.55 8.24 8.98 2ovaA1 VAL 117 HA 0.11 0.34 1.18 -0.75 4.13 5.00 2ovaA1 VAL 117 HB 0.22 -0.11 0.25 -0.04 2.12 2.44 2ovaA1 VAL 117 HG13 0.07 0.02 -0.08 -0.04 0.97 0.94 2ovaA1 VAL 117 HG23 0.32 -0.02 -0.07 -0.04 0.95 1.15 2ovaA1 LEU 118 H 0.06 0.65 0.37 -0.55 8.37 8.89 2ovaA1 LEU 118 HA 0.08 0.22 1.25 -0.75 4.35 5.13 2ovaA1 LEU 118 HB2 0.19 -0.02 0.04 -0.04 1.64 1.82 2ovaA1 LEU 118 HB3 0.05 0.04 -0.08 -0.04 1.64 1.61 2ovaA1 LEU 118 HG -0.02 0.03 -0.14 -0.04 1.64 1.46 2ovaA1 LEU 118 HD13 -0.00 0.01 -0.38 -0.04 0.93 0.51 2ovaA1 LEU 118 HD23 0.11 -0.00 -0.17 -0.04 0.89 0.78 2ovaA1 TYR 119 H 0.19 0.59 0.44 -0.55 8.29 8.96 2ovaA1 TYR 119 HA 0.03 0.31 1.20 -0.75 4.56 5.34 2ovaA1 TYR 119 HB2 -0.02 -0.04 0.14 -0.04 3.06 3.10 2ovaA1 TYR 119 HB3 -0.01 0.03 0.04 -0.04 2.98 3.00 2ovaA1 TYR 119 HD2 0.01 0.01 -0.08 -0.04 7.15 7.04 2ovaA1 TYR 119 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 2ovaA1 LEU 120 H 0.07 0.63 0.37 -0.55 8.37 8.90 2ovaA1 LEU 120 HA -0.01 0.38 1.16 -0.75 4.35 5.13 2ovaA1 LEU 120 HB2 -0.01 -0.04 -0.00 -0.04 1.64 1.55 2ovaA1 LEU 120 HB3 -0.03 0.00 -0.06 -0.04 1.64 1.51 2ovaA1 LEU 120 HG -0.16 0.04 -0.09 -0.04 1.64 1.39 2ovaA1 LEU 120 HD13 -0.01 -0.04 -0.45 -0.04 0.93 0.39 2ovaA1 LEU 120 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.62 2ovaA1 GLU 121 H 0.02 0.58 0.35 -0.55 8.60 9.00 2ovaA1 GLU 121 HA 0.03 0.50 1.05 -0.75 4.29 5.11 2ovaA1 GLU 121 HB2 0.02 0.01 -0.14 -0.04 2.09 1.94 2ovaA1 GLU 121 HB3 0.06 -0.08 0.12 -0.04 1.99 2.05 2ovaA1 GLU 121 HG2 0.02 -0.15 -0.27 -0.04 2.34 1.90 2ovaA1 GLU 121 HG3 0.01 0.12 -0.36 -0.04 2.34 2.08 2ovaA1 ARG 122 H 0.02 0.64 0.22 -0.55 8.46 8.79 2ovaA1 ARG 122 HA 0.02 0.26 0.93 -0.75 4.34 4.79 2ovaA1 ARG 122 HB2 0.00 0.02 0.09 -0.04 1.90 1.97 2ovaA1 ARG 122 HB3 -0.00 0.00 0.01 -0.04 1.80 1.76 2ovaA1 ARG 122 HG2 -0.02 0.07 -0.16 -0.04 1.67 1.52 2ovaA1 ARG 122 HG3 -0.01 -0.02 -0.29 -0.04 1.67 1.32 2ovaA1 ARG 122 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.09 2ovaA1 ARG 122 HD3 -0.02 0.00 -0.07 -0.04 3.22 3.09 2ovaA1 ALA 123 H 0.02 0.24 0.13 -0.55 8.40 8.24 2ovaA1 ALA 123 HA 0.01 0.03 0.34 -0.75 4.34 3.97 2ovaA1 ALA 123 HB3 0.00 0.06 0.05 -0.04 1.41 1.48 2ovaA1 GLY 124 H 0.01 0.03 -0.27 -0.55 8.43 7.66 2ovaA1 GLY 124 HA2 -0.01 -0.05 0.26 -0.51 4.01 3.70 2ovaA1 GLY 124 HA3 -0.00 0.14 0.42 -0.51 4.01 4.05 2ovaA1 GLN 125 H 0.01 0.41 -0.50 -0.55 8.47 7.84 2ovaA1 GLN 125 HA 0.02 0.17 0.88 -0.75 4.36 4.69 2ovaA1 GLN 125 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 2ovaA1 GLN 125 HB3 0.02 -0.02 0.01 -0.04 2.02 2.00 2ovaA1 GLN 125 HG2 0.01 0.17 -0.05 -0.04 2.40 2.49 2ovaA1 GLN 125 HG3 0.01 -0.06 -0.00 -0.04 2.39 2.30 2ovaA1 GLN 125 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 2ovaA1 GLN 125 HE22 0.00 0.15 -0.10 -0.04 7.69 7.70 2ovaA1 LEU 126 H 0.04 0.22 0.22 -0.55 8.37 8.29 2ovaA1 LEU 126 HA 0.06 0.26 0.99 -0.75 4.35 4.90 2ovaA1 LEU 126 HB2 0.05 -0.11 0.01 -0.04 1.64 1.56 2ovaA1 LEU 126 HB3 0.08 0.07 0.16 -0.04 1.64 1.90 2ovaA1 LEU 126 HG 0.19 0.07 -0.22 -0.04 1.64 1.65 2ovaA1 LEU 126 HD13 0.12 0.00 -0.11 -0.04 0.93 0.91 2ovaA1 LEU 126 HD23 0.09 0.01 -0.11 -0.04 0.89 0.84 2ovaA1 SER 127 H 0.06 0.65 0.49 -0.55 8.46 9.11 2ovaA1 SER 127 HA 0.04 0.27 1.05 -0.75 4.49 5.10 2ovaA1 SER 127 HB2 0.04 0.09 0.12 -0.04 3.95 4.16 2ovaA1 SER 127 HB3 0.04 -0.09 0.02 -0.04 3.93 3.85 2ovaA1 VAL 128 H 0.01 0.64 0.42 -0.55 8.24 8.76 2ovaA1 VAL 128 HA -0.26 0.27 1.18 -0.75 4.13 4.57 2ovaA1 VAL 128 HB -0.13 -0.09 0.09 -0.04 2.12 1.95 2ovaA1 VAL 128 HG13 -0.43 -0.00 -0.08 -0.04 0.97 0.42 2ovaA1 VAL 128 HG23 -0.16 0.03 -0.19 -0.04 0.95 0.59 2ovaA1 LYS 129 H -0.06 0.81 0.44 -0.55 8.42 9.04 2ovaA1 LYS 129 HA -0.08 0.29 1.30 -0.75 4.32 5.08 2ovaA1 LYS 129 HB2 0.04 -0.08 0.04 -0.04 1.87 1.84 2ovaA1 LYS 129 HB3 -0.39 0.04 0.02 -0.04 1.79 1.42 2ovaA1 LYS 129 HG2 -0.08 0.06 -0.11 -0.04 1.46 1.29 2ovaA1 LYS 129 HG3 -0.01 -0.05 -0.34 -0.04 1.46 1.01 2ovaA1 LYS 129 HD2 0.11 -0.04 -0.16 -0.04 1.69 1.56 2ovaA1 LYS 129 HD3 -0.09 0.02 -0.12 -0.04 1.68 1.44 2ovaA1 LYS 129 HE2 -0.03 0.03 -0.14 -0.04 2.99 2.81 2ovaA1 LYS 129 HE3 -0.00 -0.02 -0.17 -0.04 2.99 2.75 2ovaA1 LEU 130 H -0.59 0.66 0.42 -0.55 8.37 8.31 2ovaA1 LEU 130 HA -0.23 0.29 1.22 -0.75 4.35 4.87 2ovaA1 LEU 130 HB2 -1.70 0.00 0.03 -0.04 1.64 -0.07 2ovaA1 LEU 130 HB3 -0.94 -0.08 0.22 -0.04 1.64 0.80 2ovaA1 LEU 130 HG -0.18 0.01 -0.26 -0.04 1.64 1.17 2ovaA1 LEU 130 HD13 0.01 0.03 0.05 -0.04 0.93 0.98 2ovaA1 LEU 130 HD23 -0.25 -0.02 -0.09 -0.04 0.89 0.50 2ovaA1 TYR 131 H 0.10 0.66 0.45 -0.55 8.29 8.95 2ovaA1 TYR 131 HA 0.03 0.30 1.14 -0.75 4.56 5.27 2ovaA1 TYR 131 HB2 -0.26 -0.05 0.02 -0.04 3.06 2.73 2ovaA1 TYR 131 HB3 0.17 0.02 -0.07 -0.04 2.98 3.06 2ovaA1 TYR 131 HD2 -0.01 0.04 -0.38 -0.04 7.15 6.76 2ovaA1 TYR 131 HE2 0.01 -0.00 -0.20 -0.04 6.85 6.62 2ovaA1 ALA 132 H 0.35 0.61 0.37 -0.55 8.40 9.19 2ovaA1 ALA 132 HA 0.44 0.22 1.05 -0.75 4.34 5.29 2ovaA1 ALA 132 HB3 0.13 0.01 0.01 -0.04 1.41 1.52 2ovaA1 ARG 133 H 0.07 0.47 0.23 -0.55 8.46 8.68 2ovaA1 ARG 133 HA -0.40 0.20 0.63 -0.75 4.34 4.02 2ovaA1 ARG 133 HB2 -0.16 -0.01 0.15 -0.04 1.90 1.83 2ovaA1 ARG 133 HB3 -0.31 0.00 0.07 -0.04 1.80 1.52 2ovaA1 ARG 133 HG2 -0.68 -0.23 -0.39 -0.04 1.67 0.33 2ovaA1 ARG 133 HG3 -0.43 0.13 -0.30 -0.04 1.67 1.03 2ovaA1 ARG 133 HD2 -0.83 -0.00 0.09 -0.04 3.22 2.43 2ovaA1 ARG 133 HD3 -2.10 -0.02 -0.06 -0.04 3.22 1.00 2ovaA1 SER 134 H -0.01 0.20 0.04 -0.55 8.46 8.14 2ovaA1 SER 134 HA -0.10 0.10 0.46 -0.75 4.49 4.20 2ovaA1 SER 134 HB2 -0.06 0.02 0.09 -0.04 3.95 3.95 2ovaA1 SER 134 HB3 -0.09 0.11 -0.18 -0.04 3.93 3.74 2ovaA1 LEU 135 H -0.06 0.19 0.13 -0.55 8.37 8.08 2ovaA1 LEU 135 HA 0.01 0.05 0.71 -0.75 4.35 4.37 2ovaA1 LEU 135 HB2 -0.02 0.03 0.06 -0.04 1.64 1.67 2ovaA1 LEU 135 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 2ovaA1 LEU 135 HG -0.07 -0.04 -0.11 -0.04 1.64 1.38 2ovaA1 LEU 135 HD13 0.11 0.04 0.03 -0.04 0.93 1.07 2ovaA1 LEU 135 HD23 0.05 0.03 -0.20 -0.04 0.89 0.73 2ovaA1 PRO 136 HA 0.02 0.02 0.40 -0.51 4.44 4.37 2ovaA1 PRO 136 HB2 0.02 0.13 0.03 -0.04 2.28 2.42 2ovaA1 PRO 136 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2ovaA1 PRO 136 HG2 0.02 -0.01 -0.05 -0.04 2.03 1.95 2ovaA1 PRO 136 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2ovaA1 PRO 136 HD2 0.01 0.10 0.30 -0.04 3.68 4.05 2ovaA1 PRO 136 HD3 0.01 0.09 0.19 -0.04 3.65 3.89 2ovaA1 VAL 137 H 0.04 0.11 0.15 -0.55 8.24 7.99 2ovaA1 VAL 137 HA 0.06 0.15 0.65 -0.75 4.13 4.23 2ovaA1 VAL 137 HB 0.05 -0.01 0.06 -0.04 2.12 2.18 2ovaA1 VAL 137 HG13 0.04 0.03 -0.04 -0.04 0.97 0.96 2ovaA1 VAL 137 HG23 0.06 0.02 0.00 -0.04 0.95 0.99 2ovaA1 SER 138 H 0.04 0.10 0.15 -0.55 8.46 8.20 2ovaA1 SER 138 HA 0.02 0.18 0.43 -0.75 4.49 4.37 2ovaA1 SER 138 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 2ovaA1 SER 138 HB3 0.03 0.16 0.13 -0.04 3.93 4.20 2ovaA1 ASP 139 H 0.01 0.21 0.18 -0.55 8.40 8.25 2ovaA1 ASP 139 HA 0.02 0.14 0.42 -0.75 4.63 4.46 2ovaA1 ASP 139 HB2 0.01 -0.03 0.14 -0.04 2.71 2.78 2ovaA1 ASP 139 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 2ovaA1 SER 140 H -0.01 0.09 -0.12 -0.55 8.46 7.88 2ovaA1 SER 140 HA -0.01 0.12 0.36 -0.75 4.49 4.20 2ovaA1 SER 140 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 2ovaA1 SER 140 HB3 -0.03 -0.05 0.04 -0.04 3.93 3.85 2ovaA1 VAL 141 H -0.06 0.07 -0.34 -0.55 8.24 7.36 2ovaA1 VAL 141 HA -0.24 0.09 0.43 -0.75 4.13 3.66 2ovaA1 VAL 141 HB -0.08 0.04 0.07 -0.04 2.12 2.11 2ovaA1 VAL 141 HG13 -0.19 0.02 -0.13 -0.04 0.97 0.63 2ovaA1 VAL 141 HG23 -0.45 -0.01 -0.03 -0.04 0.95 0.43 2ovaA1 LEU 142 H 0.01 0.51 -0.18 -0.55 8.37 8.16 2ovaA1 LEU 142 HA 0.11 0.04 0.39 -0.75 4.35 4.14 2ovaA1 LEU 142 HB2 0.06 0.07 0.13 -0.04 1.64 1.86 2ovaA1 LEU 142 HB3 0.12 0.00 -0.03 -0.04 1.64 1.69 2ovaA1 LEU 142 HG 0.05 0.04 -0.10 -0.04 1.64 1.59 2ovaA1 LEU 142 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 2ovaA1 LEU 142 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 2ovaA1 SER 143 H 0.03 0.63 -0.11 -0.55 8.46 8.46 2ovaA1 SER 143 HA 0.04 0.04 0.42 -0.75 4.49 4.23 2ovaA1 SER 143 HB2 0.01 0.06 0.11 -0.04 3.95 4.08 2ovaA1 SER 143 HB3 0.01 -0.02 -0.00 -0.04 3.93 3.87 2ovaA1 GLY 144 H -0.00 0.44 -0.29 -0.55 8.43 8.03 2ovaA1 GLY 144 HA2 -0.00 0.02 0.40 -0.51 4.01 3.93 2ovaA1 GLY 144 HA3 -0.02 0.05 0.29 -0.51 4.01 3.83 2ovaA1 PHE 145 H 0.15 0.64 -0.15 -0.55 8.34 8.42 2ovaA1 PHE 145 HA -0.03 0.01 0.39 -0.75 4.62 4.23 2ovaA1 PHE 145 HB2 -0.03 -0.01 0.08 -0.04 3.15 3.15 2ovaA1 PHE 145 HB3 -0.02 0.14 0.15 -0.04 3.06 3.28 2ovaA1 PHE 145 HD2 -0.06 0.02 -0.11 -0.04 7.28 7.09 2ovaA1 PHE 145 HE2 -0.17 -0.01 -0.36 -0.04 7.38 6.81 2ovaA1 PHE 145 HZ -0.11 0.05 -0.25 -0.04 7.32 6.97 2ovaA1 GLU 146 H 0.07 0.55 -0.18 -0.55 8.60 8.49 2ovaA1 GLU 146 HA -0.25 0.01 0.36 -0.75 4.29 3.66 2ovaA1 GLU 146 HB2 0.01 0.13 0.16 -0.04 2.09 2.34 2ovaA1 GLU 146 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.86 2ovaA1 GLU 146 HG2 0.06 -0.03 0.01 -0.04 2.34 2.33 2ovaA1 GLU 146 HG3 0.15 0.11 0.04 -0.04 2.34 2.60 2ovaA1 GLN 147 H -0.04 0.49 -0.30 -0.55 8.47 8.07 2ovaA1 GLN 147 HA -0.05 -0.01 0.42 -0.75 4.36 3.97 2ovaA1 GLN 147 HB2 -0.02 0.02 0.11 -0.04 2.15 2.21 2ovaA1 GLN 147 HB3 -0.02 0.16 0.16 -0.04 2.02 2.28 2ovaA1 GLN 147 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.30 2ovaA1 GLN 147 HG3 -0.02 0.00 -0.15 -0.04 2.39 2.18 2ovaA1 GLN 147 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 2ovaA1 GLN 147 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 2ovaA1 ARG 148 H -0.09 0.50 -0.16 -0.55 8.46 8.16 2ovaA1 ARG 148 HA -0.02 0.03 0.42 -0.75 4.34 4.02 2ovaA1 ARG 148 HB2 -0.12 0.09 0.12 -0.04 1.90 1.96 2ovaA1 ARG 148 HB3 0.06 -0.03 -0.02 -0.04 1.80 1.76 2ovaA1 ARG 148 HG2 0.04 0.22 0.01 -0.04 1.67 1.91 2ovaA1 ARG 148 HG3 0.13 -0.07 -0.04 -0.04 1.67 1.64 2ovaA1 ARG 148 HD2 0.11 0.01 -0.02 -0.04 3.22 3.28 2ovaA1 ARG 148 HD3 0.03 -0.02 -0.11 -0.04 3.22 3.08 2ovaA1 VAL 149 H -0.35 0.54 -0.21 -0.55 8.24 7.67 2ovaA1 VAL 149 HA -0.21 0.02 0.35 -0.75 4.13 3.54 2ovaA1 VAL 149 HB -0.32 0.12 0.08 -0.04 2.12 1.96 2ovaA1 VAL 149 HG13 -0.14 0.01 -0.33 -0.04 0.97 0.47 2ovaA1 VAL 149 HG23 -0.86 0.03 -0.06 -0.04 0.95 0.02 2ovaA1 GLN 150 H -0.13 0.51 -0.16 -0.55 8.47 8.14 2ovaA1 GLN 150 HA -0.07 0.23 0.45 -0.75 4.36 4.22 2ovaA1 GLN 150 HB2 -0.07 0.12 0.16 -0.04 2.15 2.32 2ovaA1 GLN 150 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.90 2ovaA1 GLN 150 HG2 -0.08 0.17 0.07 -0.04 2.40 2.52 2ovaA1 GLN 150 HG3 -0.05 -0.07 -0.00 -0.04 2.39 2.23 2ovaA1 GLN 150 HE21 -0.02 -0.12 0.04 -0.04 6.97 6.82 2ovaA1 GLN 150 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 2ovaA1 GLU 151 H -0.09 0.49 -0.23 -0.55 8.60 8.22 2ovaA1 GLU 151 HA -0.16 0.01 0.46 -0.75 4.29 3.84 2ovaA1 GLU 151 HB2 -0.05 0.09 0.13 -0.04 2.09 2.21 2ovaA1 GLU 151 HB3 -0.08 -0.05 0.08 -0.04 1.99 1.89 2ovaA1 GLU 151 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.21 2ovaA1 GLU 151 HG3 -0.06 0.11 0.08 -0.04 2.34 2.43 2ovaA1 ALA 152 H -0.11 0.33 -0.63 -0.55 8.40 7.44 2ovaA1 ALA 152 HA -0.12 0.08 0.59 -0.75 4.34 4.14 2ovaA1 ALA 152 HB3 0.05 0.00 0.06 -0.04 1.41 1.47 2ovaA1 HIS 153 H -0.29 0.37 -0.54 -0.55 8.41 7.41 2ovaA1 HIS 153 HA -0.01 0.04 0.29 -0.75 4.63 4.20 2ovaA1 HIS 153 HB2 0.00 0.19 0.14 -0.04 3.26 3.55 2ovaA1 HIS 153 HB3 -0.00 -0.10 0.18 -0.04 3.20 3.24 2ovaA1 HIS 153 HD2 0.00 0.01 -0.16 -0.04 6.97 6.78 2ovaA1 HIS 153 HE1 -0.01 -0.06 0.00 -0.04 7.75 7.64 2ovaA1 LEU 154 H -0.02 0.41 -0.05 -0.55 8.37 8.16 2ovaA1 LEU 154 HA 0.03 0.12 0.81 -0.75 4.35 4.55 2ovaA1 LEU 154 HB2 -0.04 0.09 -0.10 -0.04 1.64 1.54 2ovaA1 LEU 154 HB3 -0.01 -0.05 -0.08 -0.04 1.64 1.46 2ovaA1 LEU 154 HG 0.04 0.20 -0.38 -0.04 1.64 1.46 2ovaA1 LEU 154 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 2ovaA1 LEU 154 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 2ovaA1 THR 155 H -0.00 0.12 0.08 -0.55 8.28 7.93 2ovaA1 THR 155 HA -0.02 0.26 0.78 -0.75 4.39 4.65 2ovaA1 THR 155 HB -0.02 -0.06 0.15 -0.04 4.32 4.34 2ovaA1 THR 155 HG23 0.00 0.05 -0.05 -0.04 1.22 1.18 2ovaA1 GLU 156 H -0.03 0.19 0.15 -0.55 8.60 8.37 2ovaA1 GLU 156 HA -0.03 0.13 0.42 -0.75 4.29 4.05 2ovaA1 GLU 156 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 2ovaA1 GLU 156 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.01 2ovaA1 GLU 156 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 2ovaA1 GLU 156 HG3 0.02 0.04 -0.04 -0.04 2.34 2.32 2ovaA1 ASP 157 H -0.04 0.01 -0.20 -0.55 8.40 7.62 2ovaA1 ASP 157 HA -0.10 0.14 0.45 -0.75 4.63 4.37 2ovaA1 ASP 157 HB2 -0.04 -0.03 -0.01 -0.04 2.71 2.60 2ovaA1 ASP 157 HB3 -0.06 0.07 0.07 -0.04 2.70 2.74 2ovaA1 GLN 158 H -0.08 0.26 -0.67 -0.55 8.47 7.44 2ovaA1 GLN 158 HA -0.17 0.23 0.73 -0.75 4.36 4.41 2ovaA1 GLN 158 HB2 -0.00 0.00 0.05 -0.04 2.15 2.16 2ovaA1 GLN 158 HB3 0.08 0.03 0.05 -0.04 2.02 2.14 2ovaA1 GLN 158 HG2 0.07 0.17 -0.00 -0.04 2.40 2.59 2ovaA1 GLN 158 HG3 -0.00 -0.13 -0.17 -0.04 2.39 2.05 2ovaA1 GLN 158 HE21 0.04 0.03 0.06 -0.04 6.97 7.05 2ovaA1 GLN 158 HE22 0.06 0.11 0.06 -0.04 7.69 7.88 2ovaA1 ILE 159 H -0.20 0.36 -0.42 -0.55 8.25 7.44 2ovaA1 ILE 159 HA 0.02 0.19 0.94 -0.75 4.18 4.58 2ovaA1 ILE 159 HB 0.01 0.14 0.16 -0.04 1.89 2.17 2ovaA1 ILE 159 HG12 -0.07 -0.03 -0.12 -0.04 1.49 1.23 2ovaA1 ILE 159 HG13 -0.06 0.07 -0.10 -0.04 1.21 1.08 2ovaA1 ILE 159 HG23 -0.04 -0.04 -0.26 -0.04 0.93 0.55 2ovaA1 ILE 159 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.70 2ovaA1 PHE 160 H 0.28 0.76 0.34 -0.55 8.34 9.16 2ovaA1 PHE 160 HA 0.07 0.15 0.95 -0.75 4.62 5.03 2ovaA1 PHE 160 HB2 0.10 -0.05 0.14 -0.04 3.15 3.30 2ovaA1 PHE 160 HB3 -0.09 0.01 -0.01 -0.04 3.06 2.93 2ovaA1 PHE 160 HD2 0.01 0.05 -0.02 -0.04 7.28 7.29 2ovaA1 PHE 160 HE2 0.01 0.10 0.00 -0.04 7.38 7.45 2ovaA1 PHE 160 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 2ovaA1 TYR 161 H 0.28 0.17 0.16 -0.55 8.29 8.35 2ovaA1 TYR 161 HA 0.20 0.16 0.93 -0.75 4.56 5.10 2ovaA1 TYR 161 HB2 0.04 -0.05 0.13 -0.04 3.06 3.14 2ovaA1 TYR 161 HB3 0.06 0.11 0.02 -0.04 2.98 3.13 2ovaA1 TYR 161 HD2 0.04 0.08 -0.03 -0.04 7.15 7.21 2ovaA1 TYR 161 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.77 2ovaA1 PHE 162 H 0.39 0.59 0.24 -0.55 8.34 9.01 2ovaA1 PHE 162 HA 0.06 0.11 0.70 -0.75 4.62 4.74 2ovaA1 PHE 162 HB2 0.02 0.11 -0.08 -0.04 3.15 3.15 2ovaA1 PHE 162 HB3 0.01 0.06 0.01 -0.04 3.06 3.10 2ovaA1 PHE 162 HD2 -0.00 0.20 -0.12 -0.04 7.28 7.32 2ovaA1 PHE 162 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.26 2ovaA1 PHE 162 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.12 2ovaA1 PRO 163 HA 0.03 -0.02 0.43 -0.51 4.44 4.36 2ovaA1 PRO 163 HB2 -0.20 0.00 0.04 -0.04 2.28 2.08 2ovaA1 PRO 163 HB3 -0.03 -0.02 0.14 -0.04 2.02 2.07 2ovaA1 PRO 163 HG2 -0.04 0.01 0.01 -0.04 2.03 1.97 2ovaA1 PRO 163 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 2ovaA1 PRO 163 HD2 0.11 0.13 -0.40 -0.04 3.68 3.48 2ovaA1 PRO 163 HD3 -0.09 0.13 -0.08 -0.04 3.65 3.57 2ovaA1 LYS 164 H -0.04 0.09 0.19 -0.55 8.42 8.11 2ovaA1 LYS 164 HA 0.20 0.23 0.81 -0.75 4.32 4.81 2ovaA1 LYS 164 HB2 -0.18 -0.04 0.16 -0.04 1.87 1.78 2ovaA1 LYS 164 HB3 -0.03 0.08 0.06 -0.04 1.79 1.85 2ovaA1 LYS 164 HG2 -0.17 -0.01 0.06 -0.04 1.46 1.30 2ovaA1 LYS 164 HG3 -1.36 -0.01 -0.16 -0.04 1.46 -0.10 2ovaA1 LYS 164 HD2 -0.12 -0.01 -0.01 -0.04 1.69 1.50 2ovaA1 LYS 164 HD3 -0.23 -0.02 0.01 -0.04 1.68 1.39 2ovaA1 LYS 164 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2ovaA1 LYS 164 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2ovaA1 TYR 165 H -0.04 0.13 -0.01 -0.55 8.29 7.82 2ovaA1 TYR 165 HA 0.14 0.19 0.81 -0.75 4.56 4.94 2ovaA1 TYR 165 HB2 -0.00 0.01 -0.02 -0.04 3.06 3.01 2ovaA1 TYR 165 HB3 0.03 -0.02 0.09 -0.04 2.98 3.04 2ovaA1 TYR 165 HD2 0.04 -0.01 0.00 -0.04 7.15 7.14 2ovaA1 TYR 165 HE2 0.04 0.01 -0.02 -0.04 6.85 6.83 2ovaA1 GLY 166 H 0.20 0.15 0.13 -0.55 8.43 8.36 2ovaA1 GLY 166 HA2 0.08 0.05 0.32 -0.51 4.01 3.94 2ovaA1 GLY 166 HA3 0.02 0.07 0.47 -0.51 4.01 4.06 2ovaA1 PHE 167 H 0.30 -0.00 -0.18 -0.55 8.34 7.90 2ovaA1 PHE 167 HA 0.08 0.13 0.33 -0.75 4.62 4.40 2ovaA1 PHE 167 HB2 0.04 -0.05 -0.09 -0.04 3.15 3.01 2ovaA1 PHE 167 HB3 0.05 0.05 -0.10 -0.04 3.06 3.01 2ovaA1 PHE 167 HD2 0.07 -0.04 -0.27 -0.04 7.28 7.00 2ovaA1 PHE 167 HE2 0.03 0.10 -0.14 -0.04 7.38 7.33 2ovaA1 PHE 167 HZ 0.05 0.14 0.01 -0.04 7.32 7.47 2ovaA1 CYS 168 H 0.23 0.37 0.10 -0.55 8.50 8.65 2ovaA1 CYS 168 HA 0.05 0.11 0.52 -0.75 4.58 4.50 2ovaA1 CYS 168 HB2 0.03 -0.04 0.03 -0.04 2.97 2.95 2ovaA1 CYS 168 HB3 0.07 0.13 -0.28 -0.04 2.97 2.86 2ovaA1 GLU 169 H -0.15 0.15 0.02 -0.55 8.60 8.08 2ovaA1 GLU 169 HA -1.11 0.15 0.52 -0.75 4.29 3.09 2ovaA1 GLU 169 HB2 -0.48 0.01 0.12 -0.04 2.09 1.69 2ovaA1 GLU 169 HB3 -0.23 0.10 -0.15 -0.04 1.99 1.66 2ovaA1 GLU 169 HG2 -0.09 -0.08 -0.19 -0.04 2.34 1.94 2ovaA1 GLU 169 HG3 -0.10 0.01 -0.08 -0.04 2.34 2.13 2ovaA1 ALA 170 H -0.22 0.22 -0.05 -0.55 8.40 7.81 2ovaA1 ALA 170 HA -0.11 0.09 0.48 -0.75 4.34 4.04 2ovaA1 ALA 170 HB3 -0.07 0.04 -0.06 -0.04 1.41 1.27 2ovaA1 ALA 171 H 0.20 0.24 0.07 -0.55 8.40 8.36 2ovaA1 ALA 171 HA 0.04 0.17 0.88 -0.75 4.34 4.67 2ovaA1 ALA 171 HB3 0.14 0.01 -0.13 -0.04 1.41 1.39 2ovaA1 ASP 172 H 0.04 0.15 0.14 -0.55 8.40 8.19 2ovaA1 ASP 172 HA 0.01 0.17 0.60 -0.75 4.63 4.65 2ovaA1 ASP 172 HB2 0.06 -0.05 0.17 -0.04 2.71 2.85 2ovaA1 ASP 172 HB3 0.07 0.08 0.10 -0.04 2.70 2.91 2ovaA1 GLN 173 H -0.19 0.17 0.15 -0.55 8.47 8.05 2ovaA1 GLN 173 HA -0.15 0.12 0.31 -0.75 4.36 3.88 2ovaA1 GLN 173 HB2 -0.30 0.04 0.12 -0.04 2.15 1.97 2ovaA1 GLN 173 HB3 -0.26 0.01 0.14 -0.04 2.02 1.88 2ovaA1 GLN 173 HG2 -1.02 -0.07 0.06 -0.04 2.40 1.33 2ovaA1 GLN 173 HG3 -1.49 0.06 -0.24 -0.04 2.39 0.68 2ovaA1 GLN 173 HE21 -0.18 0.01 -0.01 -0.04 6.97 6.75 2ovaA1 GLN 173 HE22 -0.41 0.01 -0.04 -0.04 7.69 7.21 2ovaA1 PHE 174 H -0.17 0.02 -0.39 -0.55 8.34 7.24 2ovaA1 PHE 174 HA -0.16 0.19 0.65 -0.75 4.62 4.55 2ovaA1 PHE 174 HB2 -0.38 0.01 -0.01 -0.04 3.15 2.73 2ovaA1 PHE 174 HB3 -0.32 0.05 0.13 -0.04 3.06 2.88 2ovaA1 PHE 174 HD2 -0.06 0.02 -0.00 -0.04 7.28 7.20 2ovaA1 PHE 174 HE2 -0.03 0.02 -0.00 -0.04 7.38 7.32 2ovaA1 PHE 174 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 2ovaA1 HIS 175 H -0.06 0.42 -0.36 -0.55 8.41 7.87 2ovaA1 HIS 175 HA -0.21 0.22 0.84 -0.75 4.63 4.73 2ovaA1 HIS 175 HB2 -0.29 -0.03 0.19 -0.04 3.26 3.10 2ovaA1 HIS 175 HB3 -0.77 0.01 0.28 -0.04 3.20 2.67 2ovaA1 HIS 175 HD2 -2.96 0.02 -0.03 -0.04 6.97 3.95 2ovaA1 HIS 175 HE1 -0.16 -0.01 -0.05 -0.04 7.75 7.48 2ovaA1 VAL 176 H -0.00 0.28 -0.18 -0.55 8.24 7.79 2ovaA1 VAL 176 HA 0.07 0.25 1.04 -0.75 4.13 4.73 2ovaA1 VAL 176 HB -0.02 0.04 0.05 -0.04 2.12 2.15 2ovaA1 VAL 176 HG13 -0.00 -0.04 -0.25 -0.04 0.97 0.64 2ovaA1 VAL 176 HG23 0.01 0.03 -0.24 -0.04 0.95 0.71 2ovaA1 LEU 177 H 0.06 0.74 0.29 -0.55 8.37 8.92 2ovaA1 LEU 177 HA 0.06 0.16 0.91 -0.75 4.35 4.72 2ovaA1 LEU 177 HB2 0.12 0.06 -0.02 -0.04 1.64 1.75 2ovaA1 LEU 177 HB3 0.07 0.01 0.24 -0.04 1.64 1.93 2ovaA1 LEU 177 HG 0.04 -0.09 -0.33 -0.04 1.64 1.22 2ovaA1 LEU 177 HD13 0.05 0.01 -0.02 -0.04 0.93 0.92 2ovaA1 LEU 177 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 2ovaA1 ASP 178 H 0.02 0.27 0.09 -0.55 8.40 8.23 2ovaA1 ASP 178 HA 0.01 0.08 0.90 -0.75 4.63 4.86 2ovaA1 ASP 178 HB2 0.00 0.07 0.01 -0.04 2.71 2.76 2ovaA1 ASP 178 HB3 0.01 0.07 0.16 -0.04 2.70 2.89 2ovaA1 GLU 179 H 0.02 0.69 0.32 -0.55 8.60 9.08 2ovaA1 GLU 179 HA 0.02 0.23 0.81 -0.75 4.29 4.60 2ovaA1 GLU 179 HB2 0.04 0.10 0.14 -0.04 2.09 2.33 2ovaA1 GLU 179 HB3 0.03 -0.05 0.12 -0.04 1.99 2.04 2ovaA1 GLU 179 HG2 0.02 0.03 -0.13 -0.04 2.34 2.22 2ovaA1 GLU 179 HG3 0.03 0.06 -0.15 -0.04 2.34 2.24 2ovaA1 VAL 180 H 0.02 0.19 -0.15 -0.55 8.24 7.75 2ovaA1 VAL 180 HA 0.03 0.12 0.32 -0.75 4.13 3.85 2ovaA1 VAL 180 HB 0.02 0.02 -0.03 -0.04 2.12 2.09 2ovaA1 VAL 180 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 2ovaA1 VAL 180 HG23 0.03 0.01 -0.25 -0.04 0.95 0.69