============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 1 1.000 16.532 41.076 32.389 -99.200 -91.000 HIS 7 0.900 19.183 38.834 34.722 -99.200 -91.000 TRP 17 1.040 24.914 30.201 46.529 -99.200 -91.000 TRP6 17 1.020 26.688 31.693 46.984 -99.200 -91.000 PHE 20 1.000 18.496 30.010 49.444 -99.200 -91.000 PHE 26 1.000 37.553 43.049 38.293 -99.200 -91.000 TYR 35 0.840 34.334 29.226 43.897 -99.200 -91.000 HIS 39 0.900 33.684 22.226 51.708 -99.200 -91.000 TYR 51 0.840 16.067 32.227 45.256 -99.200 -91.000 HIS 60 0.900 4.623 33.741 36.263 -99.200 -91.000 PHE 65 1.000 6.204 45.076 30.829 -99.200 -91.000 TYR 69 0.840 -2.407 49.813 24.235 -99.200 -91.000 PHE 71 1.000 -12.081 49.589 24.165 -99.200 -91.000 TYR 73 0.840 -6.595 50.750 20.481 -99.200 -91.000 PHE 81 1.000 1.982 48.355 10.018 -99.200 -91.000 HIS 97 0.900 -7.330 40.801 10.519 -99.200 -91.000 TYR 99 0.840 -10.091 44.865 8.200 -99.200 -91.000 TYR 120 0.840 -4.143 37.458 26.121 -99.200 -91.000 PHE 125 1.000 -4.650 41.649 20.318 -99.200 -91.000 PHE 139 1.000 0.827 43.903 3.659 -99.200 -91.000 TYR 150 0.840 5.606 44.964 12.766 -99.200 -91.000 PHE 159 1.000 2.025 33.989 12.870 -99.200 -91.000 PHE 170 1.000 -11.067 32.008 13.182 -99.200 -91.000 PHE 171 1.000 -16.636 29.942 18.060 -99.200 -91.000 PHE 178 1.000 -1.329 30.686 14.455 -99.200 -91.000 TYR 182 0.840 3.501 30.230 15.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0rP1 PHE 13 HA 0.05 -0.04 0.08 -0.75 4.62 3.96 1a0rP1 PHE 13 HB2 -0.07 -0.02 0.07 -0.04 3.15 3.09 1a0rP1 PHE 13 HB3 -0.13 -0.09 0.05 -0.04 3.06 2.86 1a0rP1 PHE 13 HD2 -0.29 -0.03 -0.02 -0.04 7.28 6.90 1a0rP1 PHE 13 HE2 -0.20 0.01 -0.02 -0.04 7.38 7.13 1a0rP1 PHE 13 HZ -0.08 0.03 -0.02 -0.04 7.32 7.21 1a0rP1 GLU 14 H 0.18 0.01 0.00 -0.55 8.60 8.25 1a0rP1 GLU 14 HA 0.07 -0.11 0.38 -0.75 4.29 3.88 1a0rP1 GLU 14 HB2 0.06 -0.03 -0.05 -0.04 2.09 2.04 1a0rP1 GLU 14 HB3 0.07 0.21 0.07 -0.04 1.99 2.30 1a0rP1 GLU 14 HG2 0.04 -0.00 -0.27 -0.04 2.34 2.07 1a0rP1 GLU 14 HG3 0.03 -0.05 -0.03 -0.04 2.34 2.25 1a0rP1 GLY 15 H 0.05 0.11 0.04 -0.55 8.43 8.08 1a0rP1 GLY 15 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 1a0rP1 GLY 15 HA3 0.04 0.25 1.00 -0.51 4.01 4.78 1a0rP1 GLN 16 H 0.03 0.22 0.05 -0.55 8.47 8.22 1a0rP1 GLN 16 HA 0.03 0.07 0.64 -0.75 4.36 4.34 1a0rP1 GLN 16 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 1a0rP1 GLN 16 HB3 0.00 0.06 -0.02 -0.04 2.02 2.02 1a0rP1 GLN 16 HG2 0.01 -0.04 0.07 -0.04 2.40 2.40 1a0rP1 GLN 16 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.38 1a0rP1 GLN 16 HE21 -0.07 0.09 -0.00 -0.04 6.97 6.94 1a0rP1 GLN 16 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.59 1a0rP1 ALA 17 H 0.04 0.10 0.14 -0.55 8.40 8.14 1a0rP1 ALA 17 HA 0.12 0.01 0.40 -0.75 4.34 4.12 1a0rP1 ALA 17 HB3 0.06 -0.00 0.11 -0.04 1.41 1.54 1a0rP1 SER 18 H 0.23 -0.03 0.19 -0.55 8.46 8.30 1a0rP1 SER 18 HA -0.01 0.11 0.27 -0.75 4.49 4.11 1a0rP1 SER 18 HB2 -0.15 -0.02 0.12 -0.04 3.95 3.86 1a0rP1 SER 18 HB3 -0.02 0.11 -0.22 -0.04 3.93 3.76 1a0rP1 HIS 19 H 0.20 -0.18 0.18 -0.55 8.41 8.06 1a0rP1 HIS 19 HA -0.00 0.31 0.97 -0.75 4.63 5.15 1a0rP1 HIS 19 HB2 0.12 -0.06 0.03 -0.04 3.26 3.32 1a0rP1 HIS 19 HB3 0.07 0.06 0.06 -0.04 3.20 3.34 1a0rP1 HIS 19 HD2 -0.31 0.01 -0.02 -0.04 6.97 6.61 1a0rP1 HIS 19 HE1 -0.28 0.10 -0.10 -0.04 7.75 7.42 1a0rP1 THR 20 H 0.12 -0.06 0.15 -0.55 8.28 7.94 1a0rP1 THR 20 HA 0.07 0.29 0.95 -0.75 4.39 4.95 1a0rP1 THR 20 HB 0.06 0.01 0.06 -0.04 4.32 4.40 1a0rP1 THR 20 HG23 0.09 0.03 -0.14 -0.04 1.22 1.16 1a0rP1 GLY 21 H 0.04 0.19 0.12 -0.55 8.43 8.23 1a0rP1 GLY 21 HA2 0.02 0.11 0.33 -0.51 4.01 3.96 1a0rP1 GLY 21 HA3 0.03 0.10 0.37 -0.51 4.01 4.00 1a0rP1 PRO 22 HA 0.01 0.08 0.38 -0.51 4.44 4.40 1a0rP1 PRO 22 HB2 0.01 0.01 0.12 -0.04 2.28 2.39 1a0rP1 PRO 22 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 1a0rP1 PRO 22 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 1a0rP1 PRO 22 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1a0rP1 PRO 22 HD2 0.02 0.14 0.22 -0.04 3.68 4.02 1a0rP1 PRO 22 HD3 0.02 0.12 0.23 -0.04 3.65 3.97 1a0rP1 LYS 23 H 0.02 0.18 -0.09 -0.55 8.42 7.98 1a0rP1 LYS 23 HA 0.01 0.04 0.34 -0.75 4.32 3.95 1a0rP1 LYS 23 HB2 0.03 -0.05 -0.09 -0.04 1.87 1.72 1a0rP1 LYS 23 HB3 0.02 0.27 -0.09 -0.04 1.79 1.95 1a0rP1 LYS 23 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1a0rP1 LYS 23 HG3 0.02 -0.10 0.03 -0.04 1.46 1.37 1a0rP1 LYS 23 HD2 0.03 -0.10 0.04 -0.04 1.69 1.61 1a0rP1 LYS 23 HD3 0.02 0.26 0.06 -0.04 1.68 1.98 1a0rP1 LYS 23 HE2 0.01 0.04 -0.01 -0.04 2.99 3.00 1a0rP1 LYS 23 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1a0rP1 GLY 24 H 0.03 0.40 -0.73 -0.55 8.43 7.58 1a0rP1 GLY 24 HA2 -0.00 0.10 -0.30 -0.51 4.01 3.29 1a0rP1 GLY 24 HA3 0.04 0.03 -0.43 -0.51 4.01 3.14 1a0rP1 VAL 25 H 0.03 0.43 -0.32 -0.55 8.24 7.83 1a0rP1 VAL 25 HA 0.06 0.02 0.26 -0.75 4.13 3.72 1a0rP1 VAL 25 HB 0.01 0.15 0.11 -0.04 2.12 2.35 1a0rP1 VAL 25 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 1a0rP1 VAL 25 HG23 0.02 0.06 -0.07 -0.04 0.95 0.93 1a0rP1 ILE 26 H 0.02 0.50 -0.16 -0.55 8.25 8.06 1a0rP1 ILE 26 HA 0.04 -0.02 0.33 -0.75 4.18 3.78 1a0rP1 ILE 26 HB 0.02 0.16 0.15 -0.04 1.89 2.17 1a0rP1 ILE 26 HG12 -0.09 -0.06 -0.03 -0.04 1.49 1.27 1a0rP1 ILE 26 HG13 -0.02 0.31 0.01 -0.04 1.21 1.47 1a0rP1 ILE 26 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.75 1a0rP1 ILE 26 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.67 1a0rP1 ASN 27 H 0.04 0.64 -0.10 -0.55 8.53 8.56 1a0rP1 ASN 27 HA 0.06 -0.02 0.42 -0.75 4.76 4.46 1a0rP1 ASN 27 HB2 -0.04 0.05 0.19 -0.04 2.88 3.04 1a0rP1 ASN 27 HB3 -0.07 0.19 0.11 -0.04 2.79 2.97 1a0rP1 ASN 27 HD21 -0.08 -0.02 0.00 -0.04 7.03 6.90 1a0rP1 ASN 27 HD22 -0.06 -0.01 -0.13 -0.04 7.74 7.50 1a0rP1 ASP 28 H 0.08 0.62 -0.19 -0.55 8.40 8.37 1a0rP1 ASP 28 HA 0.17 0.02 0.42 -0.75 4.63 4.48 1a0rP1 ASP 28 HB2 0.14 0.09 0.13 -0.04 2.71 3.03 1a0rP1 ASP 28 HB3 0.27 -0.09 -0.03 -0.04 2.70 2.81 1a0rP1 TRP 29 H 0.29 0.65 -0.14 -0.55 7.97 8.21 1a0rP1 TRP 29 HA -0.03 -0.04 0.41 -0.75 4.62 4.21 1a0rP1 TRP 29 HB2 -0.03 -0.02 0.10 -0.04 3.23 3.25 1a0rP1 TRP 29 HB3 -0.03 0.21 0.19 -0.04 3.23 3.57 1a0rP1 TRP 29 HD1 -0.01 -0.02 0.02 -0.04 7.22 7.17 1a0rP1 TRP 29 HE1 0.04 0.01 -0.02 -0.04 10.20 10.18 1a0rP1 TRP 29 HE3 -0.05 0.18 -0.03 -0.04 7.59 7.64 1a0rP1 TRP 29 HZ2 -0.00 -0.01 -0.07 -0.04 7.44 7.32 1a0rP1 TRP 29 HZ3 -0.07 -0.06 -0.05 -0.04 7.13 6.91 1a0rP1 TRP 29 HH2 -0.04 -0.07 0.03 -0.04 7.19 7.06 1a0rP1 ARG 30 H 0.21 0.50 -0.17 -0.55 8.46 8.45 1a0rP1 ARG 30 HA -0.61 -0.03 0.37 -0.75 4.34 3.31 1a0rP1 ARG 30 HB2 0.02 0.19 0.21 -0.04 1.90 2.28 1a0rP1 ARG 30 HB3 -0.08 -0.04 0.00 -0.04 1.80 1.65 1a0rP1 ARG 30 HG2 0.18 -0.09 0.05 -0.04 1.67 1.76 1a0rP1 ARG 30 HG3 0.39 0.22 0.07 -0.04 1.67 2.31 1a0rP1 ARG 30 HD2 0.06 0.03 0.01 -0.04 3.22 3.29 1a0rP1 ARG 30 HD3 0.04 -0.02 0.12 -0.04 3.22 3.32 1a0rP1 LYS 31 H -0.03 0.67 -0.05 -0.55 8.42 8.45 1a0rP1 LYS 31 HA -0.08 0.01 0.33 -0.75 4.32 3.82 1a0rP1 LYS 31 HB2 0.16 0.10 0.13 -0.04 1.87 2.22 1a0rP1 LYS 31 HB3 0.11 -0.06 0.03 -0.04 1.79 1.83 1a0rP1 LYS 31 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 1a0rP1 LYS 31 HG3 -0.00 0.25 0.09 -0.04 1.46 1.76 1a0rP1 LYS 31 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.56 1a0rP1 LYS 31 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 1a0rP1 LYS 31 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1a0rP1 LYS 31 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1a0rP1 PHE 32 H -0.22 0.52 -0.38 -0.55 8.34 7.71 1a0rP1 PHE 32 HA -0.83 -0.00 0.49 -0.75 4.62 3.53 1a0rP1 PHE 32 HB2 -1.18 0.05 0.12 -0.04 3.15 2.09 1a0rP1 PHE 32 HB3 -0.58 0.25 0.25 -0.04 3.06 2.94 1a0rP1 PHE 32 HD2 -0.55 0.05 0.00 -0.04 7.28 6.74 1a0rP1 PHE 32 HE2 -0.07 0.01 -0.26 -0.04 7.38 7.03 1a0rP1 PHE 32 HZ -0.06 -0.07 -0.13 -0.04 7.32 7.02 1a0rP1 LYS 33 H -0.54 0.64 0.00 -0.55 8.42 7.97 1a0rP1 LYS 33 HA -0.61 -0.08 0.44 -0.75 4.32 3.32 1a0rP1 LYS 33 HB2 -0.82 0.13 0.13 -0.04 1.87 1.26 1a0rP1 LYS 33 HB3 -0.44 -0.04 0.20 -0.04 1.79 1.47 1a0rP1 LYS 33 HG2 -0.36 -0.08 -0.01 -0.04 1.46 0.97 1a0rP1 LYS 33 HG3 -0.66 0.10 0.05 -0.04 1.46 0.90 1a0rP1 LYS 33 HD2 -0.68 0.01 -0.02 -0.04 1.69 0.96 1a0rP1 LYS 33 HD3 -0.19 -0.02 0.00 -0.04 1.68 1.43 1a0rP1 LYS 33 HE2 0.46 0.01 -0.04 -0.04 2.99 3.39 1a0rP1 LYS 33 HE3 0.35 0.02 -0.09 -0.04 2.99 3.22 1a0rP1 LEU 34 H -0.32 0.19 -1.04 -0.55 8.37 6.66 1a0rP1 LEU 34 HA -0.19 0.11 0.82 -0.75 4.35 4.35 1a0rP1 LEU 34 HB2 -0.17 0.15 0.00 -0.04 1.64 1.59 1a0rP1 LEU 34 HB3 -0.11 -0.02 -0.07 -0.04 1.64 1.40 1a0rP1 LEU 34 HG -0.16 0.02 -0.09 -0.04 1.64 1.37 1a0rP1 LEU 34 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 1a0rP1 LEU 34 HD23 -0.09 -0.02 0.06 -0.04 0.89 0.80 1a0rP1 GLU 35 H -0.24 0.30 0.16 -0.55 8.60 8.28 1a0rP1 GLU 35 HA -0.08 0.17 0.87 -0.75 4.29 4.49 1a0rP1 GLU 35 HB2 -0.05 0.02 0.23 -0.04 2.09 2.25 1a0rP1 GLU 35 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 1a0rP1 GLU 35 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 1a0rP1 GLU 35 HG3 -0.01 0.16 0.06 -0.04 2.34 2.51 1a0rP1 SER 36 H -0.36 0.36 0.23 -0.55 8.46 8.14 1a0rP1 SER 36 HA -0.14 0.20 0.81 -0.75 4.49 4.61 1a0rP1 SER 36 HB2 -0.23 -0.06 0.02 -0.04 3.95 3.64 1a0rP1 SER 36 HB3 -0.25 -0.00 0.07 -0.04 3.93 3.71 1a0rP1 GLU 37 H -0.34 0.07 -0.15 -0.55 8.60 7.64 1a0rP1 GLU 37 HA -0.15 0.20 0.57 -0.75 4.29 4.15 1a0rP1 GLU 37 HB2 -0.28 0.11 0.04 -0.04 2.09 1.92 1a0rP1 GLU 37 HB3 -0.16 0.02 0.03 -0.04 1.99 1.84 1a0rP1 GLU 37 HG2 -0.17 0.03 -0.09 -0.04 2.34 2.07 1a0rP1 GLU 37 HG3 -0.35 -0.11 -0.22 -0.04 2.34 1.62 1a0rP1 PHE 68 HA 0.02 -0.02 0.17 -0.75 4.62 4.04 1a0rP1 PHE 68 HB2 0.02 -0.27 0.20 -0.04 3.15 3.06 1a0rP1 PHE 68 HB3 0.01 0.01 0.06 -0.04 3.06 3.11 1a0rP1 PHE 68 HD2 0.02 0.00 0.03 -0.04 7.28 7.29 1a0rP1 PHE 68 HE2 0.01 -0.00 0.01 -0.04 7.38 7.36 1a0rP1 PHE 68 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1a0rP1 SER 69 H 0.24 0.01 0.14 -0.55 8.46 8.31 1a0rP1 SER 69 HA 0.08 0.13 0.64 -0.75 4.49 4.59 1a0rP1 SER 69 HB2 0.06 -0.02 -0.00 -0.04 3.95 3.95 1a0rP1 SER 69 HB3 0.05 0.00 0.08 -0.04 3.93 4.02 1a0rP1 ARG 70 H 0.14 0.03 0.09 -0.55 8.46 8.17 1a0rP1 ARG 70 HA 0.08 0.10 0.76 -0.75 4.34 4.52 1a0rP1 ARG 70 HB2 0.11 0.02 0.01 -0.04 1.90 2.01 1a0rP1 ARG 70 HB3 0.10 0.02 0.07 -0.04 1.80 1.95 1a0rP1 ARG 70 HG2 0.07 -0.11 -0.06 -0.04 1.67 1.53 1a0rP1 ARG 70 HG3 0.06 0.00 0.01 -0.04 1.67 1.70 1a0rP1 ARG 70 HD2 0.06 0.06 -0.03 -0.04 3.22 3.26 1a0rP1 ARG 70 HD3 0.03 0.00 -0.07 -0.04 3.22 3.14 1a0rP1 LYS 71 H 0.06 0.03 0.13 -0.55 8.42 8.09 1a0rP1 LYS 71 HA 0.03 0.32 0.87 -0.75 4.32 4.78 1a0rP1 LYS 71 HB2 0.01 -0.07 0.03 -0.04 1.87 1.80 1a0rP1 LYS 71 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 1a0rP1 LYS 71 HG2 0.03 -0.00 -0.12 -0.04 1.46 1.32 1a0rP1 LYS 71 HG3 0.02 -0.05 -0.05 -0.04 1.46 1.33 1a0rP1 LYS 71 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1a0rP1 LYS 71 HD3 0.02 0.18 -0.42 -0.04 1.68 1.42 1a0rP1 LYS 71 HE2 0.03 0.04 -0.30 -0.04 2.99 2.73 1a0rP1 LYS 71 HE3 0.02 -0.11 -0.08 -0.04 2.99 2.78 1a0rP1 MET 72 H 0.04 0.02 0.10 -0.55 8.47 8.08 1a0rP1 MET 72 HA -0.05 0.24 0.94 -0.75 4.52 4.89 1a0rP1 MET 72 HB2 -0.44 -0.03 0.03 -0.04 2.15 1.67 1a0rP1 MET 72 HB3 -0.62 0.03 -0.04 -0.04 2.03 1.36 1a0rP1 MET 72 HG2 -0.19 0.09 -0.09 -0.04 2.63 2.40 1a0rP1 MET 72 HG3 -0.18 -0.06 -0.16 -0.04 2.56 2.12 1a0rP1 MET 72 HE3 -0.88 0.01 -0.13 -0.04 2.10 1.05 1a0rP1 SER 73 H -0.00 0.14 0.10 -0.55 8.46 8.15 1a0rP1 SER 73 HA 0.09 0.20 0.60 -0.75 4.49 4.63 1a0rP1 SER 73 HB2 0.07 -0.03 0.12 -0.04 3.95 4.07 1a0rP1 SER 73 HB3 0.06 0.17 0.07 -0.04 3.93 4.19 1a0rP1 VAL 74 H 0.10 0.22 0.16 -0.55 8.24 8.18 1a0rP1 VAL 74 HA 0.22 0.11 0.35 -0.75 4.13 4.07 1a0rP1 VAL 74 HB 0.06 -0.00 0.10 -0.04 2.12 2.24 1a0rP1 VAL 74 HG13 0.04 0.02 -0.02 -0.04 0.97 0.97 1a0rP1 VAL 74 HG23 0.05 0.02 0.08 -0.04 0.95 1.07 1a0rP1 GLN 75 H 0.08 0.07 -0.19 -0.55 8.47 7.89 1a0rP1 GLN 75 HA 0.08 0.11 0.34 -0.75 4.36 4.13 1a0rP1 GLN 75 HB2 0.06 0.02 0.07 -0.04 2.15 2.27 1a0rP1 GLN 75 HB3 0.07 -0.04 0.04 -0.04 2.02 2.05 1a0rP1 GLN 75 HG2 0.08 0.02 -0.22 -0.04 2.40 2.24 1a0rP1 GLN 75 HG3 0.06 0.02 0.00 -0.04 2.39 2.43 1a0rP1 GLN 75 HE21 0.02 0.04 -0.02 -0.04 6.97 6.97 1a0rP1 GLN 75 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1a0rP1 GLU 76 H 0.08 0.04 -0.29 -0.55 8.60 7.88 1a0rP1 GLU 76 HA 0.27 0.09 0.34 -0.75 4.29 4.24 1a0rP1 GLU 76 HB2 -0.06 0.04 0.09 -0.04 2.09 2.12 1a0rP1 GLU 76 HB3 0.06 0.05 -0.02 -0.04 1.99 2.04 1a0rP1 GLU 76 HG2 0.29 0.08 -0.04 -0.04 2.34 2.62 1a0rP1 GLU 76 HG3 0.12 -0.10 -0.02 -0.04 2.34 2.30 1a0rP1 TYR 77 H 0.08 0.41 -0.27 -0.55 8.29 7.96 1a0rP1 TYR 77 HA -0.13 0.03 0.37 -0.75 4.56 4.08 1a0rP1 TYR 77 HB2 -0.02 0.08 0.14 -0.04 3.06 3.21 1a0rP1 TYR 77 HB3 -0.05 0.01 -0.05 -0.04 2.98 2.85 1a0rP1 TYR 77 HD2 -0.07 0.01 -0.17 -0.04 7.15 6.88 1a0rP1 TYR 77 HE2 -0.07 0.02 -0.06 -0.04 6.85 6.70 1a0rP1 GLU 78 H 0.14 0.57 -0.06 -0.55 8.60 8.71 1a0rP1 GLU 78 HA 0.10 0.02 0.33 -0.75 4.29 3.99 1a0rP1 GLU 78 HB2 0.09 0.10 0.11 -0.04 2.09 2.35 1a0rP1 GLU 78 HB3 0.08 -0.01 -0.00 -0.04 1.99 2.02 1a0rP1 GLU 78 HG2 0.04 -0.03 0.02 -0.04 2.34 2.32 1a0rP1 GLU 78 HG3 0.08 0.23 0.09 -0.04 2.34 2.70 1a0rP1 LEU 79 H 0.14 0.44 -0.33 -0.55 8.37 8.08 1a0rP1 LEU 79 HA 0.14 0.00 0.32 -0.75 4.35 4.06 1a0rP1 LEU 79 HB2 0.33 0.18 0.17 -0.04 1.64 2.28 1a0rP1 LEU 79 HB3 0.27 -0.05 -0.00 -0.04 1.64 1.81 1a0rP1 LEU 79 HG 0.13 0.25 0.02 -0.04 1.64 2.01 1a0rP1 LEU 79 HD13 0.13 -0.03 -0.07 -0.04 0.93 0.91 1a0rP1 LEU 79 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1a0rP1 ILE 80 H 0.11 0.48 -0.10 -0.55 8.25 8.19 1a0rP1 ILE 80 HA 0.22 0.00 0.43 -0.75 4.18 4.08 1a0rP1 ILE 80 HB -0.04 0.12 0.12 -0.04 1.89 2.05 1a0rP1 ILE 80 HG12 -0.71 -0.06 0.04 -0.04 1.49 0.73 1a0rP1 ILE 80 HG13 -0.39 0.34 0.15 -0.04 1.21 1.27 1a0rP1 ILE 80 HG23 -0.09 -0.02 0.01 -0.04 0.93 0.78 1a0rP1 ILE 80 HD13 -0.89 -0.04 -0.03 -0.04 0.88 -0.12 1a0rP1 HIS 81 H 0.18 0.37 -0.39 -0.55 8.41 8.03 1a0rP1 HIS 81 HA 0.03 0.07 0.58 -0.75 4.63 4.56 1a0rP1 HIS 81 HB2 0.03 -0.05 0.05 -0.04 3.26 3.25 1a0rP1 HIS 81 HB3 0.04 0.07 0.11 -0.04 3.20 3.38 1a0rP1 HIS 81 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 1a0rP1 HIS 81 HE1 0.01 -0.03 0.04 -0.04 7.75 7.72 1a0rP1 LYS 82 H 0.10 0.27 -0.54 -0.55 8.42 7.68 1a0rP1 LYS 82 HA -0.00 0.09 0.79 -0.75 4.32 4.45 1a0rP1 LYS 82 HB2 0.10 0.05 -0.20 -0.04 1.87 1.79 1a0rP1 LYS 82 HB3 0.09 -0.01 0.01 -0.04 1.79 1.84 1a0rP1 LYS 82 HG2 0.04 -0.04 -0.09 -0.04 1.46 1.33 1a0rP1 LYS 82 HG3 0.04 -0.02 0.08 -0.04 1.46 1.52 1a0rP1 LYS 82 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.61 1a0rP1 LYS 82 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.64 1a0rP1 LYS 82 HE2 0.08 0.06 -0.19 -0.04 2.99 2.90 1a0rP1 LYS 82 HE3 0.05 -0.02 -0.08 -0.04 2.99 2.90 1a0rP1 ASP 83 H 0.10 0.55 0.23 -0.55 8.40 8.73 1a0rP1 ASP 83 HA 0.05 0.08 0.75 -0.75 4.63 4.75 1a0rP1 ASP 83 HB2 0.16 0.09 0.12 -0.04 2.71 3.05 1a0rP1 ASP 83 HB3 0.09 -0.08 -0.11 -0.04 2.70 2.57 1a0rP1 LYS 84 H 0.03 0.18 0.11 -0.55 8.42 8.19 1a0rP1 LYS 84 HA 0.04 0.15 0.75 -0.75 4.32 4.51 1a0rP1 LYS 84 HB2 0.02 -0.04 0.19 -0.04 1.87 2.00 1a0rP1 LYS 84 HB3 0.02 -0.00 0.03 -0.04 1.79 1.80 1a0rP1 LYS 84 HG2 0.00 0.05 -0.10 -0.04 1.46 1.37 1a0rP1 LYS 84 HG3 0.01 0.09 -0.07 -0.04 1.46 1.45 1a0rP1 LYS 84 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1a0rP1 LYS 84 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1a0rP1 LYS 84 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1a0rP1 LYS 84 HE3 -0.00 0.07 -0.01 -0.04 2.99 3.00 1a0rP1 GLU 85 H 0.09 0.26 0.04 -0.55 8.60 8.44 1a0rP1 GLU 85 HA 0.14 0.01 0.43 -0.75 4.29 4.12 1a0rP1 GLU 85 HB2 0.08 -0.01 0.07 -0.04 2.09 2.19 1a0rP1 GLU 85 HB3 0.18 -0.01 -0.08 -0.04 1.99 2.05 1a0rP1 GLU 85 HG2 0.29 -0.01 -0.06 -0.04 2.34 2.53 1a0rP1 GLU 85 HG3 0.16 0.13 0.02 -0.04 2.34 2.61 1a0rP1 ASP 86 H 0.12 0.15 0.18 -0.55 8.40 8.30 1a0rP1 ASP 86 HA 0.05 0.11 0.56 -0.75 4.63 4.59 1a0rP1 ASP 86 HB2 0.04 0.15 0.14 -0.04 2.71 3.00 1a0rP1 ASP 86 HB3 0.07 -0.01 0.21 -0.04 2.70 2.92 1a0rP1 GLU 87 H 0.04 0.25 0.22 -0.55 8.60 8.56 1a0rP1 GLU 87 HA 0.03 0.09 0.30 -0.75 4.29 3.96 1a0rP1 GLU 87 HB2 0.03 -0.03 0.14 -0.04 2.09 2.19 1a0rP1 GLU 87 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 1a0rP1 GLU 87 HG2 0.02 0.05 0.14 -0.04 2.34 2.52 1a0rP1 GLU 87 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 1a0rP1 ASN 88 H 0.04 0.10 -0.20 -0.55 8.53 7.93 1a0rP1 ASN 88 HA 0.04 0.08 0.41 -0.75 4.76 4.54 1a0rP1 ASN 88 HB2 0.03 0.02 0.09 -0.04 2.88 2.99 1a0rP1 ASN 88 HB3 0.04 -0.01 0.06 -0.04 2.79 2.84 1a0rP1 ASN 88 HD21 0.02 0.04 -0.06 -0.04 7.03 7.00 1a0rP1 ASN 88 HD22 0.03 0.00 -0.10 -0.04 7.74 7.63 1a0rP1 CYS 89 H 0.10 0.17 -0.16 -0.55 8.50 8.06 1a0rP1 CYS 89 HA 0.12 0.06 0.40 -0.75 4.58 4.41 1a0rP1 CYS 89 HB2 0.25 0.12 0.12 -0.04 2.97 3.42 1a0rP1 CYS 89 HB3 0.14 0.01 0.03 -0.04 2.97 3.11 1a0rP1 LEU 90 H 0.14 0.35 -0.33 -0.55 8.37 7.98 1a0rP1 LEU 90 HA -0.05 0.02 0.37 -0.75 4.35 3.93 1a0rP1 LEU 90 HB2 0.01 0.23 0.17 -0.04 1.64 2.01 1a0rP1 LEU 90 HB3 -0.05 -0.02 -0.00 -0.04 1.64 1.52 1a0rP1 LEU 90 HG -0.01 0.04 -0.21 -0.04 1.64 1.43 1a0rP1 LEU 90 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.75 1a0rP1 LEU 90 HD23 -0.61 -0.00 -0.05 -0.04 0.89 0.19 1a0rP1 ARG 91 H 0.06 0.47 -0.08 -0.55 8.46 8.36 1a0rP1 ARG 91 HA 0.04 0.01 0.37 -0.75 4.34 4.00 1a0rP1 ARG 91 HB2 0.05 0.12 0.21 -0.04 1.90 2.24 1a0rP1 ARG 91 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 1a0rP1 ARG 91 HG2 0.02 -0.03 0.04 -0.04 1.67 1.66 1a0rP1 ARG 91 HG3 0.03 0.16 0.07 -0.04 1.67 1.88 1a0rP1 ARG 91 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 1a0rP1 ARG 91 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 1a0rP1 LYS 92 H 0.09 0.52 -0.03 -0.55 8.42 8.44 1a0rP1 LYS 92 HA 0.05 -0.01 0.39 -0.75 4.32 4.00 1a0rP1 LYS 92 HB2 0.11 0.07 0.16 -0.04 1.87 2.16 1a0rP1 LYS 92 HB3 0.08 -0.00 0.01 -0.04 1.79 1.84 1a0rP1 LYS 92 HG2 0.04 -0.03 0.05 -0.04 1.46 1.48 1a0rP1 LYS 92 HG3 0.05 0.04 0.04 -0.04 1.46 1.54 1a0rP1 LYS 92 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 1a0rP1 LYS 92 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1a0rP1 LYS 92 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.88 1a0rP1 LYS 92 HE3 0.05 0.03 0.00 -0.04 2.99 3.02 1a0rP1 TYR 93 H 0.26 0.56 -0.27 -0.55 8.29 8.29 1a0rP1 TYR 93 HA 0.08 0.01 0.43 -0.75 4.56 4.33 1a0rP1 TYR 93 HB2 0.36 0.04 0.13 -0.04 3.06 3.55 1a0rP1 TYR 93 HB3 0.05 0.08 0.20 -0.04 2.98 3.27 1a0rP1 TYR 93 HD2 0.02 0.00 -0.02 -0.04 7.15 7.10 1a0rP1 TYR 93 HE2 0.02 -0.00 -0.12 -0.04 6.85 6.71 1a0rP1 ARG 94 H 0.09 0.66 0.06 -0.55 8.46 8.72 1a0rP1 ARG 94 HA -0.15 -0.02 0.37 -0.75 4.34 3.78 1a0rP1 ARG 94 HB2 0.00 0.10 0.17 -0.04 1.90 2.13 1a0rP1 ARG 94 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.73 1a0rP1 ARG 94 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 1a0rP1 ARG 94 HG3 0.05 0.30 0.15 -0.04 1.67 2.12 1a0rP1 ARG 94 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1a0rP1 ARG 94 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1a0rP1 ARG 95 H -0.00 0.54 -0.23 -0.55 8.46 8.22 1a0rP1 ARG 95 HA -0.01 -0.00 0.42 -0.75 4.34 3.99 1a0rP1 ARG 95 HB2 0.01 0.13 0.12 -0.04 1.90 2.11 1a0rP1 ARG 95 HB3 0.01 0.08 0.14 -0.04 1.80 1.99 1a0rP1 ARG 95 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 1a0rP1 ARG 95 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1a0rP1 ARG 95 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1a0rP1 ARG 95 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1a0rP1 GLN 96 H -0.02 0.70 0.04 -0.55 8.47 8.64 1a0rP1 GLN 96 HA -0.01 -0.03 0.37 -0.75 4.36 3.94 1a0rP1 GLN 96 HB2 0.02 0.06 0.18 -0.04 2.15 2.37 1a0rP1 GLN 96 HB3 -0.03 0.06 0.18 -0.04 2.02 2.19 1a0rP1 GLN 96 HG2 -0.01 -0.02 -0.08 -0.04 2.40 2.25 1a0rP1 GLN 96 HG3 0.00 -0.05 0.07 -0.04 2.39 2.37 1a0rP1 GLN 96 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 1a0rP1 GLN 96 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1a0rP1 CYS 97 H -0.24 0.74 -0.12 -0.55 8.50 8.33 1a0rP1 CYS 97 HA -0.16 0.00 0.41 -0.75 4.58 4.08 1a0rP1 CYS 97 HB2 -0.29 0.12 0.15 -0.04 2.97 2.91 1a0rP1 CYS 97 HB3 -0.21 -0.05 0.01 -0.04 2.97 2.68 1a0rP1 MET 98 H -0.09 0.49 -0.07 -0.55 8.47 8.25 1a0rP1 MET 98 HA -0.12 0.01 0.45 -0.75 4.52 4.10 1a0rP1 MET 98 HB2 0.01 0.14 0.17 -0.04 2.15 2.43 1a0rP1 MET 98 HB3 -0.04 -0.05 0.07 -0.04 2.03 1.97 1a0rP1 MET 98 HG2 -0.07 -0.06 0.06 -0.04 2.63 2.52 1a0rP1 MET 98 HG3 -0.06 0.24 0.15 -0.04 2.56 2.85 1a0rP1 MET 98 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 1a0rP1 GLN 99 H 0.01 0.44 -0.23 -0.55 8.47 8.13 1a0rP1 GLN 99 HA 0.18 0.01 0.49 -0.75 4.36 4.30 1a0rP1 GLN 99 HB2 0.01 0.12 0.18 -0.04 2.15 2.42 1a0rP1 GLN 99 HB3 0.03 -0.04 0.00 -0.04 2.02 1.97 1a0rP1 GLN 99 HG2 0.07 -0.04 0.02 -0.04 2.40 2.41 1a0rP1 GLN 99 HG3 0.04 0.10 0.00 -0.04 2.39 2.49 1a0rP1 GLN 99 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1a0rP1 GLN 99 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1a0rP1 ASP 100 H -0.02 0.61 -0.04 -0.55 8.40 8.41 1a0rP1 ASP 100 HA 0.00 0.01 0.42 -0.75 4.63 4.31 1a0rP1 ASP 100 HB2 -0.04 0.13 0.21 -0.04 2.71 2.97 1a0rP1 ASP 100 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 1a0rP1 MET 101 H -0.04 0.50 -0.10 -0.55 8.47 8.28 1a0rP1 MET 101 HA 0.00 0.03 0.42 -0.75 4.52 4.22 1a0rP1 MET 101 HB2 -0.11 0.11 0.19 -0.04 2.15 2.30 1a0rP1 MET 101 HB3 -0.10 -0.01 -0.02 -0.04 2.03 1.86 1a0rP1 MET 101 HG2 0.01 -0.00 0.04 -0.04 2.63 2.63 1a0rP1 MET 101 HG3 -0.01 -0.03 0.02 -0.04 2.56 2.51 1a0rP1 MET 101 HE3 0.18 -0.00 -0.02 -0.04 2.10 2.22 1a0rP1 HIS 102 H -0.04 0.57 -0.12 -0.55 8.41 8.28 1a0rP1 HIS 102 HA -0.03 -0.02 0.37 -0.75 4.63 4.20 1a0rP1 HIS 102 HB2 -0.02 0.09 0.27 -0.04 3.26 3.56 1a0rP1 HIS 102 HB3 -0.02 -0.04 0.00 -0.04 3.20 3.09 1a0rP1 HIS 102 HD2 -0.02 -0.07 -0.26 -0.04 6.97 6.58 1a0rP1 HIS 102 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 1a0rP1 GLN 103 H 0.05 0.58 -0.25 -0.55 8.47 8.31 1a0rP1 GLN 103 HA -0.02 0.01 0.47 -0.75 4.36 4.06 1a0rP1 GLN 103 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 1a0rP1 GLN 103 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 1a0rP1 GLN 103 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.33 1a0rP1 GLN 103 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.37 1a0rP1 GLN 103 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1a0rP1 GLN 103 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1a0rP1 LYS 104 H -0.02 0.50 -0.06 -0.55 8.42 8.29 1a0rP1 LYS 104 HA -0.06 0.04 0.52 -0.75 4.32 4.07 1a0rP1 LYS 104 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 1a0rP1 LYS 104 HB3 0.06 -0.06 0.06 -0.04 1.79 1.80 1a0rP1 LYS 104 HG2 0.03 -0.05 0.03 -0.04 1.46 1.42 1a0rP1 LYS 104 HG3 0.01 0.21 0.07 -0.04 1.46 1.71 1a0rP1 LYS 104 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 1a0rP1 LYS 104 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.70 1a0rP1 LYS 104 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1a0rP1 LYS 104 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1a0rP1 LEU 105 H -0.12 0.38 -0.32 -0.55 8.37 7.77 1a0rP1 LEU 105 HA -0.42 0.10 0.75 -0.75 4.35 4.03 1a0rP1 LEU 105 HB2 -0.05 0.07 0.06 -0.04 1.64 1.67 1a0rP1 LEU 105 HB3 -0.06 -0.08 0.10 -0.04 1.64 1.56 1a0rP1 LEU 105 HG -0.02 0.22 0.01 -0.04 1.64 1.81 1a0rP1 LEU 105 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.81 1a0rP1 LEU 105 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.78 1a0rP1 SER 106 H -0.22 0.24 -0.26 -0.55 8.46 7.68 1a0rP1 SER 106 HA -0.11 0.00 0.60 -0.75 4.49 4.23 1a0rP1 SER 106 HB2 -0.05 0.08 0.12 -0.04 3.95 4.06 1a0rP1 SER 106 HB3 -0.08 0.06 0.22 -0.04 3.93 4.09 1a0rP1 PHE 107 H -0.01 0.21 0.20 -0.55 8.34 8.19 1a0rP1 PHE 107 HA 0.03 0.09 0.80 -0.75 4.62 4.79 1a0rP1 PHE 107 HB2 0.05 0.02 0.13 -0.04 3.15 3.31 1a0rP1 PHE 107 HB3 0.03 -0.04 0.04 -0.04 3.06 3.05 1a0rP1 PHE 107 HD2 0.03 -0.02 0.03 -0.04 7.28 7.29 1a0rP1 PHE 107 HE2 0.02 -0.03 0.04 -0.04 7.38 7.37 1a0rP1 PHE 107 HZ 0.02 -0.05 0.04 -0.04 7.32 7.29 1a0rP1 GLY 108 H 0.16 0.08 0.11 -0.55 8.43 8.23 1a0rP1 GLY 108 HA2 0.05 0.05 0.30 -0.51 4.01 3.90 1a0rP1 GLY 108 HA3 0.06 -0.01 0.26 -0.51 4.01 3.81 1a0rP1 PRO 109 HA 0.05 -0.02 0.19 -0.51 4.44 4.15 1a0rP1 PRO 109 HB2 -0.00 -0.00 0.15 -0.04 2.28 2.38 1a0rP1 PRO 109 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1a0rP1 PRO 109 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 1a0rP1 PRO 109 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1a0rP1 PRO 109 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 1a0rP1 PRO 109 HD3 0.03 0.12 0.15 -0.04 3.65 3.90 1a0rP1 ARG 110 H -0.05 0.37 0.25 -0.55 8.46 8.48 1a0rP1 ARG 110 HA -0.16 0.15 0.96 -0.75 4.34 4.52 1a0rP1 ARG 110 HB2 -0.25 0.14 0.05 -0.04 1.90 1.80 1a0rP1 ARG 110 HB3 -1.12 -0.02 0.00 -0.04 1.80 0.62 1a0rP1 ARG 110 HG2 -0.32 -0.07 0.02 -0.04 1.67 1.27 1a0rP1 ARG 110 HG3 -0.24 -0.03 0.12 -0.04 1.67 1.49 1a0rP1 ARG 110 HD2 -0.09 0.03 -0.06 -0.04 3.22 3.06 1a0rP1 ARG 110 HD3 -0.08 -0.08 -0.01 -0.04 3.22 3.00 1a0rP1 TYR 111 H 0.04 0.45 0.25 -0.55 8.29 8.47 1a0rP1 TYR 111 HA 0.23 0.16 0.96 -0.75 4.56 5.15 1a0rP1 TYR 111 HB2 0.18 0.22 0.23 -0.04 3.06 3.64 1a0rP1 TYR 111 HB3 0.36 -0.16 0.28 -0.04 2.98 3.43 1a0rP1 TYR 111 HD2 0.19 0.09 -0.17 -0.04 7.15 7.22 1a0rP1 TYR 111 HE2 0.00 0.02 -0.07 -0.04 6.85 6.76 1a0rP1 GLY 112 H 0.19 0.12 0.23 -0.55 8.43 8.43 1a0rP1 GLY 112 HA2 -0.12 0.32 0.19 -0.51 4.01 3.88 1a0rP1 GLY 112 HA3 -0.42 0.17 0.84 -0.51 4.01 4.09 1a0rP1 PHE 113 H -0.08 0.08 0.18 -0.55 8.34 7.97 1a0rP1 PHE 113 HA -0.12 0.22 0.90 -0.75 4.62 4.87 1a0rP1 PHE 113 HB2 -0.28 -0.01 -0.09 -0.04 3.15 2.73 1a0rP1 PHE 113 HB3 -0.13 -0.02 -0.01 -0.04 3.06 2.86 1a0rP1 PHE 113 HD2 0.10 -0.01 -0.07 -0.04 7.28 7.26 1a0rP1 PHE 113 HE2 0.06 0.00 -0.07 -0.04 7.38 7.33 1a0rP1 PHE 113 HZ 0.04 -0.01 -0.06 -0.04 7.32 7.25 1a0rP1 VAL 114 H -0.01 0.14 0.09 -0.55 8.24 7.91 1a0rP1 VAL 114 HA -0.09 0.29 0.66 -0.75 4.13 4.24 1a0rP1 VAL 114 HB -0.02 -0.06 0.10 -0.04 2.12 2.10 1a0rP1 VAL 114 HG13 0.05 -0.01 -0.33 -0.04 0.97 0.64 1a0rP1 VAL 114 HG23 -0.07 0.01 -0.23 -0.04 0.95 0.62 1a0rP1 TYR 115 H -0.21 0.70 0.35 -0.55 8.29 8.58 1a0rP1 TYR 115 HA 0.08 0.02 0.58 -0.75 4.56 4.48 1a0rP1 TYR 115 HB2 0.04 0.00 0.08 -0.04 3.06 3.14 1a0rP1 TYR 115 HB3 0.05 -0.01 0.01 -0.04 2.98 2.99 1a0rP1 TYR 115 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.08 1a0rP1 TYR 115 HE2 0.08 -0.01 0.02 -0.04 6.85 6.90 1a0rP1 GLU 116 H 0.17 0.14 0.19 -0.55 8.60 8.56 1a0rP1 GLU 116 HA 0.13 0.16 0.77 -0.75 4.29 4.60 1a0rP1 GLU 116 HB2 0.09 0.04 0.05 -0.04 2.09 2.23 1a0rP1 GLU 116 HB3 0.09 -0.02 0.13 -0.04 1.99 2.15 1a0rP1 GLU 116 HG2 0.08 -0.03 -0.35 -0.04 2.34 1.99 1a0rP1 GLU 116 HG3 0.13 0.00 -0.07 -0.04 2.34 2.37 1a0rP1 LEU 117 H 0.12 0.74 0.36 -0.55 8.37 9.05 1a0rP1 LEU 117 HA 0.07 0.09 0.81 -0.75 4.35 4.57 1a0rP1 LEU 117 HB2 0.12 -0.00 0.06 -0.04 1.64 1.78 1a0rP1 LEU 117 HB3 0.11 -0.04 -0.11 -0.04 1.64 1.56 1a0rP1 LEU 117 HG 0.12 0.07 -0.16 -0.04 1.64 1.62 1a0rP1 LEU 117 HD13 0.19 -0.02 -0.21 -0.04 0.93 0.85 1a0rP1 LEU 117 HD23 0.05 0.01 -0.28 -0.04 0.89 0.63 1a0rP1 GLU 118 H 0.04 0.17 0.14 -0.55 8.60 8.41 1a0rP1 GLU 118 HA 0.02 0.09 0.59 -0.75 4.29 4.23 1a0rP1 GLU 118 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 1a0rP1 GLU 118 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1a0rP1 GLU 118 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.32 1a0rP1 GLU 118 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 1a0rP1 SER 119 H 0.03 0.04 0.10 -0.55 8.46 8.08 1a0rP1 SER 119 HA 0.01 0.47 0.98 -0.75 4.49 5.19 1a0rP1 SER 119 HB2 0.01 0.12 -0.01 -0.04 3.95 4.04 1a0rP1 SER 119 HB3 0.02 -0.08 0.10 -0.04 3.93 3.93 1a0rP1 GLY 120 H 0.00 0.38 0.19 -0.55 8.43 8.46 1a0rP1 GLY 120 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1a0rP1 GLY 120 HA3 -0.00 0.29 0.40 -0.51 4.01 4.19 1a0rP1 GLU 121 H 0.03 0.06 -0.39 -0.55 8.60 7.76 1a0rP1 GLU 121 HA 0.04 0.12 0.45 -0.75 4.29 4.15 1a0rP1 GLU 121 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 1a0rP1 GLU 121 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 1a0rP1 GLU 121 HG2 0.01 0.01 -0.14 -0.04 2.34 2.18 1a0rP1 GLU 121 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 1a0rP1 GLN 122 H 0.05 0.15 -0.12 -0.55 8.47 8.00 1a0rP1 GLN 122 HA 0.01 0.07 0.33 -0.75 4.36 4.03 1a0rP1 GLN 122 HB2 0.06 0.08 0.15 -0.04 2.15 2.40 1a0rP1 GLN 122 HB3 0.03 0.08 0.04 -0.04 2.02 2.14 1a0rP1 GLN 122 HG2 0.01 0.10 0.07 -0.04 2.40 2.54 1a0rP1 GLN 122 HG3 0.02 -0.07 0.10 -0.04 2.39 2.40 1a0rP1 GLN 122 HE21 0.04 0.10 0.19 -0.04 6.97 7.26 1a0rP1 GLN 122 HE22 0.03 0.13 0.11 -0.04 7.69 7.92 1a0rP1 PHE 123 H 0.18 0.20 -0.57 -0.55 8.34 7.60 1a0rP1 PHE 123 HA -0.05 0.05 0.34 -0.75 4.62 4.22 1a0rP1 PHE 123 HB2 -0.03 -0.05 -0.02 -0.04 3.15 3.01 1a0rP1 PHE 123 HB3 -0.03 0.30 0.17 -0.04 3.06 3.45 1a0rP1 PHE 123 HD2 -0.05 0.01 -0.19 -0.04 7.28 7.00 1a0rP1 PHE 123 HE2 -0.04 -0.01 -0.13 -0.04 7.38 7.16 1a0rP1 PHE 123 HZ 0.21 0.01 -0.12 -0.04 7.32 7.38 1a0rP1 LEU 124 H 0.19 0.48 0.01 -0.55 8.37 8.50 1a0rP1 LEU 124 HA -0.02 0.03 0.34 -0.75 4.35 3.95 1a0rP1 LEU 124 HB2 0.04 0.06 0.19 -0.04 1.64 1.89 1a0rP1 LEU 124 HB3 0.02 -0.01 0.03 -0.04 1.64 1.63 1a0rP1 LEU 124 HG 0.17 0.14 0.10 -0.04 1.64 2.01 1a0rP1 LEU 124 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 1a0rP1 LEU 124 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 1a0rP1 GLU 125 H -0.01 0.62 -0.16 -0.55 8.60 8.50 1a0rP1 GLU 125 HA -0.05 -0.00 0.36 -0.75 4.29 3.85 1a0rP1 GLU 125 HB2 -0.03 0.04 0.07 -0.04 2.09 2.14 1a0rP1 GLU 125 HB3 -0.03 -0.00 0.03 -0.04 1.99 1.94 1a0rP1 GLU 125 HG2 -0.00 0.19 0.03 -0.04 2.34 2.52 1a0rP1 GLU 125 HG3 -0.01 -0.09 -0.09 -0.04 2.34 2.12 1a0rP1 THR 126 H -0.12 0.44 -0.27 -0.55 8.28 7.78 1a0rP1 THR 126 HA -0.10 0.12 0.40 -0.75 4.39 4.06 1a0rP1 THR 126 HB -0.09 0.03 0.09 -0.04 4.32 4.30 1a0rP1 THR 126 HG23 -0.28 0.05 -0.03 -0.04 1.22 0.91 1a0rP1 ILE 127 H -0.32 0.41 -0.20 -0.55 8.25 7.59 1a0rP1 ILE 127 HA -0.25 0.10 0.41 -0.75 4.18 3.68 1a0rP1 ILE 127 HB -0.49 -0.07 -0.03 -0.04 1.89 1.25 1a0rP1 ILE 127 HG12 -0.41 0.17 0.12 -0.04 1.49 1.33 1a0rP1 ILE 127 HG13 -0.25 0.07 -0.13 -0.04 1.21 0.86 1a0rP1 ILE 127 HG23 -0.97 0.01 -0.09 -0.04 0.93 -0.16 1a0rP1 ILE 127 HD13 -0.47 -0.04 -0.10 -0.04 0.88 0.23 1a0rP1 GLU 128 H -0.14 0.31 -0.29 -0.55 8.60 7.93 1a0rP1 GLU 128 HA -0.07 0.10 0.72 -0.75 4.29 4.28 1a0rP1 GLU 128 HB2 -0.06 0.03 0.10 -0.04 2.09 2.12 1a0rP1 GLU 128 HB3 -0.04 -0.06 -0.03 -0.04 1.99 1.82 1a0rP1 GLU 128 HG2 -0.05 -0.01 -0.03 -0.04 2.34 2.21 1a0rP1 GLU 128 HG3 -0.09 0.06 -0.02 -0.04 2.34 2.26 1a0rP1 LYS 129 H -0.07 0.58 0.03 -0.55 8.42 8.40 1a0rP1 LYS 129 HA -0.04 0.04 0.65 -0.75 4.32 4.21 1a0rP1 LYS 129 HB2 -0.03 -0.10 0.10 -0.04 1.87 1.80 1a0rP1 LYS 129 HB3 -0.04 0.24 0.26 -0.04 1.79 2.20 1a0rP1 LYS 129 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.35 1a0rP1 LYS 129 HG3 -0.03 0.01 0.07 -0.04 1.46 1.46 1a0rP1 LYS 129 HD2 -0.03 0.08 -0.12 -0.04 1.69 1.59 1a0rP1 LYS 129 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1a0rP1 LYS 129 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.87 1a0rP1 LYS 129 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.87 1a0rP1 GLU 130 H -0.04 0.53 -0.11 -0.55 8.60 8.43 1a0rP1 GLU 130 HA -0.02 -0.00 0.48 -0.75 4.29 3.99 1a0rP1 GLU 130 HB2 -0.07 0.41 -0.34 -0.04 2.09 2.05 1a0rP1 GLU 130 HB3 -0.06 -0.02 -0.20 -0.04 1.99 1.66 1a0rP1 GLU 130 HG2 -0.06 -0.01 -0.06 -0.04 2.34 2.18 1a0rP1 GLU 130 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1a0rP1 GLN 131 H -0.02 0.13 0.13 -0.55 8.47 8.17 1a0rP1 GLN 131 HA -0.06 0.04 0.52 -0.75 4.36 4.11 1a0rP1 GLN 131 HB2 -0.08 0.04 0.17 -0.04 2.15 2.24 1a0rP1 GLN 131 HB3 -0.14 -0.06 0.10 -0.04 2.02 1.88 1a0rP1 GLN 131 HG2 -0.06 0.01 0.07 -0.04 2.40 2.38 1a0rP1 GLN 131 HG3 -0.03 0.00 0.09 -0.04 2.39 2.41 1a0rP1 GLN 131 HE21 -0.04 0.03 0.01 -0.04 6.97 6.93 1a0rP1 GLN 131 HE22 -0.04 -0.02 0.02 -0.04 7.69 7.61 1a0rP1 LYS 132 H -0.07 0.14 0.26 -0.55 8.42 8.20 1a0rP1 LYS 132 HA -0.05 0.01 0.51 -0.75 4.32 4.04 1a0rP1 LYS 132 HB2 -0.06 -0.02 0.14 -0.04 1.87 1.88 1a0rP1 LYS 132 HB3 -0.05 0.05 0.14 -0.04 1.79 1.90 1a0rP1 LYS 132 HG2 -0.04 0.02 0.14 -0.04 1.46 1.55 1a0rP1 LYS 132 HG3 -0.04 -0.01 0.18 -0.04 1.46 1.54 1a0rP1 LYS 132 HD2 -0.03 -0.03 0.07 -0.04 1.69 1.66 1a0rP1 LYS 132 HD3 -0.03 0.04 0.09 -0.04 1.68 1.73 1a0rP1 LYS 132 HE2 -0.02 0.06 0.04 -0.04 2.99 3.02 1a0rP1 LYS 132 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 1a0rP1 ILE 133 H -0.17 -0.04 -0.39 -0.55 8.25 7.10 1a0rP1 ILE 133 HA -0.10 0.15 0.55 -0.75 4.18 4.03 1a0rP1 ILE 133 HB -0.90 0.09 0.09 -0.04 1.89 1.12 1a0rP1 ILE 133 HG12 -0.32 -0.20 -0.00 -0.04 1.49 0.93 1a0rP1 ILE 133 HG13 -0.53 0.09 -0.18 -0.04 1.21 0.55 1a0rP1 ILE 133 HG23 -0.21 -0.01 -0.01 -0.04 0.93 0.66 1a0rP1 ILE 133 HD13 -0.97 0.01 -0.00 -0.04 0.88 -0.13 1a0rP1 THR 134 H -0.10 0.36 -0.26 -0.55 8.28 7.74 1a0rP1 THR 134 HA 0.01 0.17 0.78 -0.75 4.39 4.60 1a0rP1 THR 134 HB -0.00 0.01 0.11 -0.04 4.32 4.39 1a0rP1 THR 134 HG23 0.14 0.08 0.01 -0.04 1.22 1.42 1a0rP1 THR 135 H 0.02 0.20 0.27 -0.55 8.28 8.22 1a0rP1 THR 135 HA -0.03 0.19 0.76 -0.75 4.39 4.57 1a0rP1 THR 135 HB -0.06 -0.10 0.15 -0.04 4.32 4.28 1a0rP1 THR 135 HG23 -0.07 0.07 -0.01 -0.04 1.22 1.17 1a0rP1 ILE 136 H -0.04 0.76 0.37 -0.55 8.25 8.79 1a0rP1 ILE 136 HA -0.18 0.27 1.04 -0.75 4.18 4.56 1a0rP1 ILE 136 HB -0.02 -0.15 0.08 -0.04 1.89 1.76 1a0rP1 ILE 136 HG12 -0.13 0.01 -0.17 -0.04 1.49 1.16 1a0rP1 ILE 136 HG13 -0.07 0.13 -0.31 -0.04 1.21 0.92 1a0rP1 ILE 136 HG23 -0.13 -0.02 -0.19 -0.04 0.93 0.56 1a0rP1 ILE 136 HD13 -0.14 -0.03 -0.17 -0.04 0.88 0.50 1a0rP1 VAL 137 H -0.29 0.63 0.23 -0.55 8.24 8.25 1a0rP1 VAL 137 HA -0.01 0.28 1.15 -0.75 4.13 4.79 1a0rP1 VAL 137 HB -0.56 -0.06 0.11 -0.04 2.12 1.57 1a0rP1 VAL 137 HG13 0.15 -0.02 -0.18 -0.04 0.97 0.88 1a0rP1 VAL 137 HG23 -0.27 0.01 -0.20 -0.04 0.95 0.45 1a0rP1 VAL 138 H 0.14 0.70 0.29 -0.55 8.24 8.82 1a0rP1 VAL 138 HA 0.16 0.26 0.94 -0.75 4.13 4.73 1a0rP1 VAL 138 HB 0.35 -0.06 0.06 -0.04 2.12 2.43 1a0rP1 VAL 138 HG13 0.36 -0.04 -0.32 -0.04 0.97 0.93 1a0rP1 VAL 138 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.74 1a0rP1 HIS 139 H 0.23 0.57 0.31 -0.55 8.41 8.97 1a0rP1 HIS 139 HA 0.10 0.30 1.13 -0.75 4.63 5.41 1a0rP1 HIS 139 HB2 0.10 0.04 -0.08 -0.04 3.26 3.28 1a0rP1 HIS 139 HB3 0.08 -0.00 0.20 -0.04 3.20 3.43 1a0rP1 HIS 139 HD2 0.08 0.41 -0.05 -0.04 6.97 7.37 1a0rP1 HIS 139 HE1 -0.01 0.15 0.06 -0.04 7.75 7.91 1a0rP1 ILE 140 H 0.07 0.40 0.17 -0.55 8.25 8.35 1a0rP1 ILE 140 HA -0.14 0.32 0.70 -0.75 4.18 4.31 1a0rP1 ILE 140 HB -0.20 -0.05 0.17 -0.04 1.89 1.77 1a0rP1 ILE 140 HG12 -1.22 -0.02 -0.05 -0.04 1.49 0.16 1a0rP1 ILE 140 HG13 -0.41 0.03 -0.08 -0.04 1.21 0.71 1a0rP1 ILE 140 HG23 -0.35 -0.02 -0.10 -0.04 0.93 0.43 1a0rP1 ILE 140 HD13 -0.12 -0.02 -0.17 -0.04 0.88 0.52 1a0rP1 TYR 141 H -0.25 0.52 0.35 -0.55 8.29 8.35 1a0rP1 TYR 141 HA -0.14 0.12 0.74 -0.75 4.56 4.53 1a0rP1 TYR 141 HB2 -0.14 -0.14 0.06 -0.04 3.06 2.80 1a0rP1 TYR 141 HB3 -1.09 0.14 -0.29 -0.04 2.98 1.70 1a0rP1 TYR 141 HD2 -0.19 0.09 -0.18 -0.04 7.15 6.83 1a0rP1 TYR 141 HE2 -0.03 -0.02 -0.21 -0.04 6.85 6.55 1a0rP1 GLU 142 H 0.14 0.29 0.06 -0.55 8.60 8.54 1a0rP1 GLU 142 HA -0.24 0.03 0.65 -0.75 4.29 3.98 1a0rP1 GLU 142 HB2 -0.07 -0.01 -0.23 -0.04 2.09 1.74 1a0rP1 GLU 142 HB3 -0.00 0.02 0.05 -0.04 1.99 2.01 1a0rP1 GLU 142 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1a0rP1 GLU 142 HG3 -0.04 0.13 0.04 -0.04 2.34 2.43 1a0rP1 ASP 143 H 0.01 0.15 0.12 -0.55 8.40 8.12 1a0rP1 ASP 143 HA 0.15 -0.01 0.47 -0.75 4.63 4.48 1a0rP1 ASP 143 HB2 0.04 0.03 0.11 -0.04 2.71 2.86 1a0rP1 ASP 143 HB3 0.06 0.06 0.03 -0.04 2.70 2.81 1a0rP1 GLY 144 H 0.06 0.09 0.16 -0.55 8.43 8.20 1a0rP1 GLY 144 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 1a0rP1 GLY 144 HA3 0.03 0.20 0.65 -0.51 4.01 4.38 1a0rP1 ILE 145 H 0.06 0.32 -0.23 -0.55 8.25 7.85 1a0rP1 ILE 145 HA 0.03 0.16 0.70 -0.75 4.18 4.31 1a0rP1 ILE 145 HB 0.07 -0.03 0.11 -0.04 1.89 2.00 1a0rP1 ILE 145 HG12 0.03 0.05 -0.05 -0.04 1.49 1.47 1a0rP1 ILE 145 HG13 0.03 0.05 -0.16 -0.04 1.21 1.08 1a0rP1 ILE 145 HG23 0.05 0.04 -0.10 -0.04 0.93 0.87 1a0rP1 ILE 145 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 1a0rP1 LYS 146 H 0.03 0.21 0.18 -0.55 8.42 8.28 1a0rP1 LYS 146 HA 0.03 -0.03 0.41 -0.75 4.32 3.97 1a0rP1 LYS 146 HB2 0.02 0.04 0.17 -0.04 1.87 2.06 1a0rP1 LYS 146 HB3 0.03 0.06 0.18 -0.04 1.79 2.01 1a0rP1 LYS 146 HG2 0.03 0.01 -0.21 -0.04 1.46 1.25 1a0rP1 LYS 146 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1a0rP1 LYS 146 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1a0rP1 LYS 146 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 1a0rP1 LYS 146 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1a0rP1 LYS 146 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1a0rP1 GLY 147 H 0.05 0.09 0.19 -0.55 8.43 8.20 1a0rP1 GLY 147 HA2 0.16 0.02 0.40 -0.51 4.01 4.08 1a0rP1 GLY 147 HA3 0.09 0.26 0.68 -0.51 4.01 4.54 1a0rP1 CYS 148 H 0.11 0.50 -0.48 -0.55 8.50 8.08 1a0rP1 CYS 148 HA 0.30 0.08 0.34 -0.75 4.58 4.54 1a0rP1 CYS 148 HB2 0.14 0.15 0.17 -0.04 2.97 3.38 1a0rP1 CYS 148 HB3 0.25 -0.13 -0.03 -0.04 2.97 3.03 1a0rP1 ASP 149 H 0.07 0.21 -0.13 -0.55 8.40 8.00 1a0rP1 ASP 149 HA 0.01 0.10 0.42 -0.75 4.63 4.41 1a0rP1 ASP 149 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.72 1a0rP1 ASP 149 HB3 -0.01 0.08 -0.00 -0.04 2.70 2.73 1a0rP1 ALA 150 H -0.02 0.02 -0.17 -0.55 8.40 7.69 1a0rP1 ALA 150 HA -0.20 0.07 0.36 -0.75 4.34 3.81 1a0rP1 ALA 150 HB3 -0.40 0.04 0.09 -0.04 1.41 1.10 1a0rP1 LEU 151 H 0.12 0.70 -0.18 -0.55 8.37 8.46 1a0rP1 LEU 151 HA 0.23 -0.00 0.28 -0.75 4.35 4.11 1a0rP1 LEU 151 HB2 0.01 0.23 0.07 -0.04 1.64 1.92 1a0rP1 LEU 151 HB3 -0.40 0.05 -0.08 -0.04 1.64 1.17 1a0rP1 LEU 151 HG -0.14 -0.03 -0.09 -0.04 1.64 1.35 1a0rP1 LEU 151 HD13 -0.40 0.00 -0.16 -0.04 0.93 0.33 1a0rP1 LEU 151 HD23 -0.17 -0.00 -0.10 -0.04 0.89 0.58 1a0rP1 ASN 152 H 0.01 0.43 -0.22 -0.55 8.53 8.20 1a0rP1 ASN 152 HA -0.03 0.03 0.29 -0.75 4.76 4.29 1a0rP1 ASN 152 HB2 -0.07 0.10 0.19 -0.04 2.88 3.05 1a0rP1 ASN 152 HB3 -0.11 -0.02 -0.04 -0.04 2.79 2.58 1a0rP1 ASN 152 HD21 -1.51 -0.11 -0.11 -0.04 7.03 5.25 1a0rP1 ASN 152 HD22 -0.27 -0.07 -0.11 -0.04 7.74 7.26 1a0rP1 SER 153 H -0.06 0.45 -0.28 -0.55 8.46 8.03 1a0rP1 SER 153 HA -0.04 0.03 0.41 -0.75 4.49 4.14 1a0rP1 SER 153 HB2 -0.06 0.04 0.11 -0.04 3.95 4.00 1a0rP1 SER 153 HB3 -0.09 0.08 0.14 -0.04 3.93 4.02 1a0rP1 SER 154 H -0.04 0.57 -0.07 -0.55 8.46 8.37 1a0rP1 SER 154 HA 0.01 -0.09 0.38 -0.75 4.49 4.03 1a0rP1 SER 154 HB2 0.08 0.17 0.07 -0.04 3.95 4.24 1a0rP1 SER 154 HB3 0.09 -0.10 -0.13 -0.04 3.93 3.74 1a0rP1 LEU 155 H -0.06 0.69 -0.19 -0.55 8.37 8.27 1a0rP1 LEU 155 HA -0.26 -0.02 0.29 -0.75 4.35 3.60 1a0rP1 LEU 155 HB2 -0.07 0.13 0.05 -0.04 1.64 1.70 1a0rP1 LEU 155 HB3 -0.14 -0.02 -0.07 -0.04 1.64 1.37 1a0rP1 LEU 155 HG -0.09 0.18 -0.08 -0.04 1.64 1.61 1a0rP1 LEU 155 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.70 1a0rP1 LEU 155 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1a0rP1 ILE 156 H -0.08 0.44 -0.33 -0.55 8.25 7.74 1a0rP1 ILE 156 HA -0.07 -0.02 0.37 -0.75 4.18 3.71 1a0rP1 ILE 156 HB -0.03 0.16 0.21 -0.04 1.89 2.18 1a0rP1 ILE 156 HG12 -0.02 -0.08 0.07 -0.04 1.49 1.42 1a0rP1 ILE 156 HG13 -0.04 0.41 0.19 -0.04 1.21 1.73 1a0rP1 ILE 156 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 1a0rP1 ILE 156 HD13 -0.02 -0.04 0.02 -0.04 0.88 0.80 1a0rP1 CYS 157 H -0.06 0.31 -0.11 -0.55 8.50 8.09 1a0rP1 CYS 157 HA -0.05 0.11 0.54 -0.75 4.58 4.43 1a0rP1 CYS 157 HB2 -0.02 0.02 0.16 -0.04 2.97 3.09 1a0rP1 CYS 157 HB3 -0.02 -0.02 0.06 -0.04 2.97 2.94 1a0rP1 LEU 158 H -0.14 0.52 -0.02 -0.55 8.37 8.18 1a0rP1 LEU 158 HA 0.03 -0.00 0.34 -0.75 4.35 3.96 1a0rP1 LEU 158 HB2 -0.12 -0.02 0.01 -0.04 1.64 1.47 1a0rP1 LEU 158 HB3 -0.55 0.07 0.02 -0.04 1.64 1.14 1a0rP1 LEU 158 HG -0.02 0.07 -0.13 -0.04 1.64 1.51 1a0rP1 LEU 158 HD13 0.15 -0.00 -0.05 -0.04 0.93 0.99 1a0rP1 LEU 158 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 1a0rP1 ALA 159 H -0.38 0.64 -0.32 -0.55 8.40 7.79 1a0rP1 ALA 159 HA -0.14 0.09 0.27 -0.75 4.34 3.80 1a0rP1 ALA 159 HB3 -0.18 0.02 -0.19 -0.04 1.41 1.01 1a0rP1 ALA 160 H -0.11 0.21 -0.32 -0.55 8.40 7.63 1a0rP1 ALA 160 HA -0.14 0.06 0.55 -0.75 4.34 4.06 1a0rP1 ALA 160 HB3 -0.10 0.01 0.16 -0.04 1.41 1.44 1a0rP1 GLU 161 H -0.04 0.38 -0.21 -0.55 8.60 8.18 1a0rP1 GLU 161 HA -0.15 0.01 0.50 -0.75 4.29 3.90 1a0rP1 GLU 161 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 1a0rP1 GLU 161 HB3 -0.37 -0.06 -0.00 -0.04 1.99 1.52 1a0rP1 GLU 161 HG2 -0.09 -0.03 0.00 -0.04 2.34 2.18 1a0rP1 GLU 161 HG3 -0.04 0.16 -0.00 -0.04 2.34 2.42 1a0rP1 TYR 162 H 0.18 0.37 -0.35 -0.55 8.29 7.94 1a0rP1 TYR 162 HA 0.09 0.19 0.87 -0.75 4.56 4.96 1a0rP1 TYR 162 HB2 0.35 0.05 0.13 -0.04 3.06 3.56 1a0rP1 TYR 162 HB3 0.20 -0.08 0.12 -0.04 2.98 3.17 1a0rP1 TYR 162 HD2 0.09 0.13 -0.12 -0.04 7.15 7.20 1a0rP1 TYR 162 HE2 0.06 0.02 -0.19 -0.04 6.85 6.69 1a0rP1 PRO 163 HA 0.19 0.08 0.29 -0.51 4.44 4.49 1a0rP1 PRO 163 HB2 0.05 -0.06 -0.02 -0.04 2.28 2.21 1a0rP1 PRO 163 HB3 0.03 0.12 -0.10 -0.04 2.02 2.03 1a0rP1 PRO 163 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 1a0rP1 PRO 163 HG3 -0.02 0.16 0.03 -0.04 2.03 2.15 1a0rP1 PRO 163 HD2 0.02 0.05 0.03 -0.04 3.68 3.74 1a0rP1 PRO 163 HD3 -0.03 0.21 -0.81 -0.04 3.65 2.98 1a0rP1 MET 164 H 0.21 0.10 -0.56 -0.55 8.47 7.67 1a0rP1 MET 164 HA 0.20 0.10 0.70 -0.75 4.52 4.77 1a0rP1 MET 164 HB2 0.23 -0.03 0.13 -0.04 2.15 2.43 1a0rP1 MET 164 HB3 0.16 0.20 0.03 -0.04 2.03 2.38 1a0rP1 MET 164 HG2 0.22 0.01 -0.14 -0.04 2.63 2.67 1a0rP1 MET 164 HG3 0.19 -0.00 0.05 -0.04 2.56 2.76 1a0rP1 MET 164 HE3 0.08 -0.00 0.06 -0.04 2.10 2.20 1a0rP1 VAL 165 H 0.28 0.58 -0.06 -0.55 8.24 8.49 1a0rP1 VAL 165 HA 0.02 0.21 0.94 -0.75 4.13 4.55 1a0rP1 VAL 165 HB 0.10 0.03 0.08 -0.04 2.12 2.29 1a0rP1 VAL 165 HG13 -0.53 -0.02 -0.19 -0.04 0.97 0.20 1a0rP1 VAL 165 HG23 0.09 -0.03 -0.01 -0.04 0.95 0.96 1a0rP1 LYS 166 H -0.19 0.65 0.28 -0.55 8.42 8.60 1a0rP1 LYS 166 HA -0.31 0.10 0.86 -0.75 4.32 4.20 1a0rP1 LYS 166 HB2 -0.80 0.04 0.03 -0.04 1.87 1.10 1a0rP1 LYS 166 HB3 -0.28 -0.02 0.16 -0.04 1.79 1.61 1a0rP1 LYS 166 HG2 -0.08 -0.05 -0.24 -0.04 1.46 1.04 1a0rP1 LYS 166 HG3 -0.44 0.00 0.02 -0.04 1.46 1.00 1a0rP1 LYS 166 HD2 -0.43 0.03 -0.02 -0.04 1.69 1.23 1a0rP1 LYS 166 HD3 -0.20 0.02 -0.06 -0.04 1.68 1.40 1a0rP1 LYS 166 HE2 -0.08 -0.07 -0.09 -0.04 2.99 2.72 1a0rP1 LYS 166 HE3 -0.33 -0.01 -0.03 -0.04 2.99 2.57 1a0rP1 PHE 167 H 0.15 0.26 0.22 -0.55 8.34 8.42 1a0rP1 PHE 167 HA 0.00 0.23 0.93 -0.75 4.62 5.04 1a0rP1 PHE 167 HB2 -0.07 0.01 0.09 -0.04 3.15 3.13 1a0rP1 PHE 167 HB3 -0.01 -0.04 -0.03 -0.04 3.06 2.94 1a0rP1 PHE 167 HD2 0.01 0.07 -0.05 -0.04 7.28 7.28 1a0rP1 PHE 167 HE2 0.05 0.06 -0.11 -0.04 7.38 7.33 1a0rP1 PHE 167 HZ -0.07 0.01 -0.16 -0.04 7.32 7.05 1a0rP1 CYS 168 H 0.13 0.76 0.39 -0.55 8.50 9.23 1a0rP1 CYS 168 HA 0.15 0.29 0.99 -0.75 4.58 5.25 1a0rP1 CYS 168 HB2 0.08 -0.08 -0.07 -0.04 2.97 2.86 1a0rP1 CYS 168 HB3 0.12 -0.01 -0.01 -0.04 2.97 3.04 1a0rP1 LYS 169 H 0.15 0.66 0.34 -0.55 8.42 9.02 1a0rP1 LYS 169 HA 0.18 0.12 0.94 -0.75 4.32 4.80 1a0rP1 LYS 169 HB2 0.01 -0.02 0.04 -0.04 1.87 1.87 1a0rP1 LYS 169 HB3 0.06 0.03 -0.15 -0.04 1.79 1.70 1a0rP1 LYS 169 HG2 0.09 0.13 -0.26 -0.04 1.46 1.37 1a0rP1 LYS 169 HG3 0.19 -0.11 -0.15 -0.04 1.46 1.34 1a0rP1 LYS 169 HD2 -0.26 -0.07 -0.12 -0.04 1.69 1.20 1a0rP1 LYS 169 HD3 -0.09 0.04 -0.13 -0.04 1.68 1.46 1a0rP1 LYS 169 HE2 0.04 0.13 -0.12 -0.04 2.99 3.00 1a0rP1 LYS 169 HE3 0.11 -0.08 -0.09 -0.04 2.99 2.90 1a0rP1 ILE 170 H 0.20 0.63 0.22 -0.55 8.25 8.74 1a0rP1 ILE 170 HA 0.07 0.14 0.66 -0.75 4.18 4.30 1a0rP1 ILE 170 HB 0.10 0.06 -0.19 -0.04 1.89 1.82 1a0rP1 ILE 170 HG12 -0.10 0.10 -0.33 -0.04 1.49 1.12 1a0rP1 ILE 170 HG13 -0.02 0.25 -0.04 -0.04 1.21 1.36 1a0rP1 ILE 170 HG23 -0.05 -0.03 -0.21 -0.04 0.93 0.59 1a0rP1 ILE 170 HD13 -0.03 -0.01 -0.42 -0.04 0.88 0.37 1a0rP1 LYS 171 H -0.18 0.22 0.15 -0.55 8.42 8.05 1a0rP1 LYS 171 HA -0.72 0.29 0.68 -0.75 4.32 3.82 1a0rP1 LYS 171 HB2 -0.19 0.05 0.17 -0.04 1.87 1.86 1a0rP1 LYS 171 HB3 -0.25 -0.12 0.13 -0.04 1.79 1.52 1a0rP1 LYS 171 HG2 -0.71 -0.05 0.03 -0.04 1.46 0.69 1a0rP1 LYS 171 HG3 -0.38 0.04 0.04 -0.04 1.46 1.12 1a0rP1 LYS 171 HD2 -0.10 0.07 0.04 -0.04 1.69 1.66 1a0rP1 LYS 171 HD3 -0.15 -0.02 0.07 -0.04 1.68 1.54 1a0rP1 LYS 171 HE2 -0.03 0.06 0.03 -0.04 2.99 3.00 1a0rP1 LYS 171 HE3 -0.09 -0.14 0.04 -0.04 2.99 2.77 1a0rP1 ALA 172 H -0.24 0.58 0.37 -0.55 8.40 8.57 1a0rP1 ALA 172 HA -0.11 0.05 0.43 -0.75 4.34 3.96 1a0rP1 ALA 172 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53 1a0rP1 SER 173 H -0.10 0.07 -0.12 -0.55 8.46 7.76 1a0rP1 SER 173 HA -0.03 0.11 0.34 -0.75 4.49 4.16 1a0rP1 SER 173 HB2 -0.07 0.01 -0.01 -0.04 3.95 3.85 1a0rP1 SER 173 HB3 -0.04 0.06 0.10 -0.04 3.93 4.01 1a0rP1 ASN 174 H -0.09 0.29 -0.58 -0.55 8.53 7.60 1a0rP1 ASN 174 HA -0.03 0.18 0.83 -0.75 4.76 4.98 1a0rP1 ASN 174 HB2 -0.07 -0.03 0.09 -0.04 2.88 2.82 1a0rP1 ASN 174 HB3 -0.03 0.33 0.14 -0.04 2.79 3.19 1a0rP1 ASN 174 HD21 -0.02 -0.09 0.05 -0.04 7.03 6.93 1a0rP1 ASN 174 HD22 -0.01 0.28 0.21 -0.04 7.74 8.18 1a0rP1 THR 175 H -0.06 0.39 -0.14 -0.55 8.28 7.92 1a0rP1 THR 175 HA -0.09 0.04 0.41 -0.75 4.39 3.99 1a0rP1 THR 175 HB -0.03 -0.01 0.04 -0.04 4.32 4.27 1a0rP1 THR 175 HG23 -0.31 0.05 -0.05 -0.04 1.22 0.86 1a0rP1 GLY 176 H -0.00 0.25 -0.23 -0.55 8.43 7.91 1a0rP1 GLY 176 HA2 -0.00 0.09 0.26 -0.51 4.01 3.85 1a0rP1 GLY 176 HA3 -0.00 0.09 0.44 -0.51 4.01 4.03 1a0rP1 ALA 177 H 0.06 0.04 -0.46 -0.55 8.40 7.49 1a0rP1 ALA 177 HA -0.01 0.18 0.47 -0.75 4.34 4.22 1a0rP1 ALA 177 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 1a0rP1 GLY 178 H -0.01 0.55 -0.20 -0.55 8.43 8.22 1a0rP1 GLY 178 HA2 -0.02 0.07 0.28 -0.51 4.01 3.83 1a0rP1 GLY 178 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.80 1a0rP1 ASP 179 H -0.05 0.15 0.11 -0.55 8.40 8.06 1a0rP1 ASP 179 HA -0.02 0.15 0.65 -0.75 4.63 4.65 1a0rP1 ASP 179 HB2 -0.03 -0.02 -0.01 -0.04 2.71 2.62 1a0rP1 ASP 179 HB3 -0.03 -0.00 0.17 -0.04 2.70 2.80 1a0rP1 ARG 180 H -0.13 0.54 0.04 -0.55 8.46 8.36 1a0rP1 ARG 180 HA -0.16 0.16 0.74 -0.75 4.34 4.34 1a0rP1 ARG 180 HB2 -0.30 0.02 0.07 -0.04 1.90 1.65 1a0rP1 ARG 180 HB3 -0.25 0.05 0.10 -0.04 1.80 1.66 1a0rP1 ARG 180 HG2 -0.85 -0.02 0.04 -0.04 1.67 0.79 1a0rP1 ARG 180 HG3 -1.44 -0.01 -0.35 -0.04 1.67 -0.17 1a0rP1 ARG 180 HD2 -0.34 0.01 -0.02 -0.04 3.22 2.83 1a0rP1 ARG 180 HD3 -0.72 -0.01 -0.04 -0.04 3.22 2.40 1a0rP1 PHE 181 H -0.09 0.12 -0.09 -0.55 8.34 7.74 1a0rP1 PHE 181 HA -0.02 0.17 0.66 -0.75 4.62 4.68 1a0rP1 PHE 181 HB2 -0.06 -0.02 0.18 -0.04 3.15 3.21 1a0rP1 PHE 181 HB3 -0.04 -0.02 0.05 -0.04 3.06 3.02 1a0rP1 PHE 181 HD2 -0.05 -0.01 -0.03 -0.04 7.28 7.15 1a0rP1 PHE 181 HE2 -0.08 0.03 -0.07 -0.04 7.38 7.22 1a0rP1 PHE 181 HZ -0.07 0.05 -0.07 -0.04 7.32 7.19 1a0rP1 SER 182 H 0.04 0.34 -0.06 -0.55 8.46 8.24 1a0rP1 SER 182 HA 0.04 0.22 0.82 -0.75 4.49 4.82 1a0rP1 SER 182 HB2 0.01 0.03 -0.01 -0.04 3.95 3.95 1a0rP1 SER 182 HB3 0.01 -0.09 0.11 -0.04 3.93 3.92 1a0rP1 SER 183 H 0.02 0.21 0.13 -0.55 8.46 8.28 1a0rP1 SER 183 HA 0.03 0.04 0.37 -0.75 4.49 4.18 1a0rP1 SER 183 HB2 0.02 0.05 0.05 -0.04 3.95 4.02 1a0rP1 SER 183 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 1a0rP1 ASP 184 H 0.02 0.03 -0.34 -0.55 8.40 7.56 1a0rP1 ASP 184 HA 0.02 0.17 0.53 -0.75 4.63 4.60 1a0rP1 ASP 184 HB2 0.01 0.07 0.08 -0.04 2.71 2.83 1a0rP1 ASP 184 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 1a0rP1 VAL 185 H 0.05 0.36 -0.29 -0.55 8.24 7.81 1a0rP1 VAL 185 HA 0.05 0.19 0.78 -0.75 4.13 4.40 1a0rP1 VAL 185 HB 0.11 -0.01 0.09 -0.04 2.12 2.27 1a0rP1 VAL 185 HG13 0.13 -0.01 -0.03 -0.04 0.97 1.01 1a0rP1 VAL 185 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1a0rP1 LEU 186 H 0.07 0.25 0.01 -0.55 8.37 8.15 1a0rP1 LEU 186 HA 0.10 -0.08 0.43 -0.75 4.35 4.05 1a0rP1 LEU 186 HB2 0.06 0.05 0.03 -0.04 1.64 1.73 1a0rP1 LEU 186 HB3 0.08 -0.07 0.01 -0.04 1.64 1.62 1a0rP1 LEU 186 HG 0.07 0.23 -0.34 -0.04 1.64 1.56 1a0rP1 LEU 186 HD13 0.01 -0.04 -0.25 -0.04 0.93 0.62 1a0rP1 LEU 186 HD23 0.04 0.00 -0.23 -0.04 0.89 0.67 1a0rP1 PRO 187 HA 0.18 0.07 0.48 -0.51 4.44 4.65 1a0rP1 PRO 187 HB2 0.09 -0.05 -0.00 -0.04 2.28 2.27 1a0rP1 PRO 187 HB3 0.43 0.06 -0.02 -0.04 2.02 2.45 1a0rP1 PRO 187 HG2 0.08 -0.07 -0.11 -0.04 2.03 1.89 1a0rP1 PRO 187 HG3 0.14 -0.07 -0.11 -0.04 2.03 1.95 1a0rP1 PRO 187 HD2 0.03 -0.13 0.26 -0.04 3.68 3.80 1a0rP1 PRO 187 HD3 0.06 0.38 0.38 -0.04 3.65 4.43 1a0rP1 THR 188 H 0.15 0.33 0.26 -0.55 8.28 8.47 1a0rP1 THR 188 HA 0.14 0.37 1.03 -0.75 4.39 5.18 1a0rP1 THR 188 HB 0.04 -0.11 0.08 -0.04 4.32 4.29 1a0rP1 THR 188 HG23 0.18 0.01 -0.14 -0.04 1.22 1.23 1a0rP1 LEU 189 H 0.18 0.61 0.29 -0.55 8.37 8.91 1a0rP1 LEU 189 HA 0.20 0.30 1.09 -0.75 4.35 5.18 1a0rP1 LEU 189 HB2 0.09 -0.09 -0.12 -0.04 1.64 1.48 1a0rP1 LEU 189 HB3 0.30 -0.04 0.14 -0.04 1.64 2.00 1a0rP1 LEU 189 HG 0.18 0.09 -0.20 -0.04 1.64 1.67 1a0rP1 LEU 189 HD13 0.08 0.03 -0.17 -0.04 0.93 0.84 1a0rP1 LEU 189 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 1a0rP1 LEU 190 H 0.16 0.58 0.29 -0.55 8.37 8.86 1a0rP1 LEU 190 HA -0.04 0.22 1.04 -0.75 4.35 4.82 1a0rP1 LEU 190 HB2 0.29 -0.05 0.12 -0.04 1.64 1.96 1a0rP1 LEU 190 HB3 0.14 0.05 -0.04 -0.04 1.64 1.76 1a0rP1 LEU 190 HG 0.07 0.06 -0.01 -0.04 1.64 1.71 1a0rP1 LEU 190 HD13 0.11 -0.02 -0.26 -0.04 0.93 0.71 1a0rP1 LEU 190 HD23 0.39 -0.01 -0.08 -0.04 0.89 1.15 1a0rP1 VAL 191 H -0.22 0.66 0.37 -0.55 8.24 8.50 1a0rP1 VAL 191 HA -0.01 0.35 1.25 -0.75 4.13 4.97 1a0rP1 VAL 191 HB -0.09 -0.14 0.23 -0.04 2.12 2.07 1a0rP1 VAL 191 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.87 1a0rP1 VAL 191 HG23 0.11 -0.00 -0.19 -0.04 0.95 0.82 1a0rP1 TYR 192 H 0.10 0.71 0.40 -0.55 8.29 8.96 1a0rP1 TYR 192 HA -0.05 0.21 1.14 -0.75 4.56 5.11 1a0rP1 TYR 192 HB2 -0.11 -0.01 0.04 -0.04 3.06 2.93 1a0rP1 TYR 192 HB3 -0.08 -0.02 -0.03 -0.04 2.98 2.81 1a0rP1 TYR 192 HD2 -0.04 0.07 -0.39 -0.04 7.15 6.74 1a0rP1 TYR 192 HE2 0.19 -0.03 -0.14 -0.04 6.85 6.83 1a0rP1 LYS 193 H 0.10 0.46 0.13 -0.55 8.42 8.56 1a0rP1 LYS 193 HA -0.00 0.24 0.56 -0.75 4.32 4.37 1a0rP1 LYS 193 HB2 -0.01 0.08 -0.12 -0.04 1.87 1.78 1a0rP1 LYS 193 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 1a0rP1 LYS 193 HG2 -0.02 0.10 -0.15 -0.04 1.46 1.36 1a0rP1 LYS 193 HG3 -0.01 0.06 -0.29 -0.04 1.46 1.17 1a0rP1 LYS 193 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 1a0rP1 LYS 193 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.50 1a0rP1 LYS 193 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1a0rP1 LYS 193 HE3 0.03 0.15 -0.09 -0.04 2.99 3.04 1a0rP1 GLY 194 H -0.02 0.32 0.15 -0.55 8.43 8.33 1a0rP1 GLY 194 HA2 -0.03 0.04 0.42 -0.51 4.01 3.93 1a0rP1 GLY 194 HA3 -0.02 0.07 0.50 -0.51 4.01 4.05 1a0rP1 GLY 195 H -0.01 0.18 -0.10 -0.55 8.43 7.95 1a0rP1 GLY 195 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 1a0rP1 GLY 195 HA3 -0.00 0.05 0.40 -0.51 4.01 3.95 1a0rP1 GLU 196 H 0.04 0.49 -0.77 -0.55 8.60 7.81 1a0rP1 GLU 196 HA 0.06 0.05 0.69 -0.75 4.29 4.34 1a0rP1 GLU 196 HB2 0.00 0.17 0.10 -0.04 2.09 2.32 1a0rP1 GLU 196 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.87 1a0rP1 GLU 196 HG2 0.01 -0.08 -0.00 -0.04 2.34 2.23 1a0rP1 GLU 196 HG3 0.00 0.22 0.04 -0.04 2.34 2.56 1a0rP1 LEU 197 H 0.02 0.15 0.11 -0.55 8.37 8.11 1a0rP1 LEU 197 HA -0.51 0.10 0.72 -0.75 4.35 3.91 1a0rP1 LEU 197 HB2 -0.07 -0.01 0.02 -0.04 1.64 1.54 1a0rP1 LEU 197 HB3 -0.08 -0.01 0.16 -0.04 1.64 1.66 1a0rP1 LEU 197 HG -0.24 0.01 -0.32 -0.04 1.64 1.04 1a0rP1 LEU 197 HD13 -0.85 0.05 -0.10 -0.04 0.93 -0.01 1a0rP1 LEU 197 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 1a0rP1 LEU 198 H -0.22 0.50 0.36 -0.55 8.37 8.46 1a0rP1 LEU 198 HA -0.10 0.05 0.52 -0.75 4.35 4.07 1a0rP1 LEU 198 HB2 -0.11 -0.00 0.11 -0.04 1.64 1.60 1a0rP1 LEU 198 HB3 -0.07 0.00 0.00 -0.04 1.64 1.54 1a0rP1 LEU 198 HG -0.06 0.01 -0.11 -0.04 1.64 1.44 1a0rP1 LEU 198 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.75 1a0rP1 LEU 198 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.69 1a0rP1 SER 199 H -0.27 0.36 0.24 -0.55 8.46 8.24 1a0rP1 SER 199 HA -0.35 0.14 0.67 -0.75 4.49 4.20 1a0rP1 SER 199 HB2 -0.43 -0.04 -0.03 -0.04 3.95 3.42 1a0rP1 SER 199 HB3 -1.21 -0.03 -0.03 -0.04 3.93 2.62 1a0rP1 ASN 200 H -0.48 0.27 0.08 -0.55 8.53 7.85 1a0rP1 ASN 200 HA -0.20 0.15 0.89 -0.75 4.76 4.84 1a0rP1 ASN 200 HB2 -0.13 0.02 -0.07 -0.04 2.88 2.66 1a0rP1 ASN 200 HB3 -0.14 0.01 0.14 -0.04 2.79 2.76 1a0rP1 ASN 200 HD21 0.06 -0.04 -0.23 -0.04 7.03 6.77 1a0rP1 ASN 200 HD22 -0.03 -0.00 -0.21 -0.04 7.74 7.45 1a0rP1 PHE 201 H -0.02 0.70 0.20 -0.55 8.34 8.67 1a0rP1 PHE 201 HA 0.00 0.17 0.91 -0.75 4.62 4.95 1a0rP1 PHE 201 HB2 0.02 -0.08 0.19 -0.04 3.15 3.24 1a0rP1 PHE 201 HB3 0.04 0.05 -0.05 -0.04 3.06 3.06 1a0rP1 PHE 201 HD2 0.01 0.06 -0.04 -0.04 7.28 7.26 1a0rP1 PHE 201 HE2 -0.64 0.03 -0.10 -0.04 7.38 6.64 1a0rP1 PHE 201 HZ -1.08 0.07 -0.09 -0.04 7.32 6.18 1a0rP1 ILE 202 H 0.13 0.23 0.14 -0.55 8.25 8.20 1a0rP1 ILE 202 HA 0.11 0.07 0.72 -0.75 4.18 4.33 1a0rP1 ILE 202 HB 0.06 0.01 0.13 -0.04 1.89 2.05 1a0rP1 ILE 202 HG12 0.08 -0.03 -0.06 -0.04 1.49 1.43 1a0rP1 ILE 202 HG13 0.05 0.01 -0.11 -0.04 1.21 1.12 1a0rP1 ILE 202 HG23 0.05 0.00 -0.03 -0.04 0.93 0.92 1a0rP1 ILE 202 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86 1a0rP1 SER 203 H 0.08 0.50 0.02 -0.55 8.46 8.51 1a0rP1 SER 203 HA 0.03 0.02 0.06 -0.75 4.49 3.85 1a0rP1 SER 203 HB2 0.02 0.11 -0.08 -0.04 3.95 3.96 1a0rP1 SER 203 HB3 0.01 -0.11 0.06 -0.04 3.93 3.85 1a0rP1 VAL 204 H 0.00 0.55 -0.07 -0.55 8.24 8.17 1a0rP1 VAL 204 HA -0.20 0.11 0.13 -0.75 4.13 3.41 1a0rP1 VAL 204 HB -0.22 -0.09 -0.08 -0.04 2.12 1.69 1a0rP1 VAL 204 HG13 -0.58 0.00 -0.14 -0.04 0.97 0.22 1a0rP1 VAL 204 HG23 0.06 0.09 -0.05 -0.04 0.95 1.00 1a0rP1 THR 205 H -0.14 0.10 -0.25 -0.55 8.28 7.43 1a0rP1 THR 205 HA -0.51 0.03 0.26 -0.75 4.39 3.42 1a0rP1 THR 205 HB -0.01 0.03 -0.03 -0.04 4.32 4.26 1a0rP1 THR 205 HG23 -0.07 -0.06 0.01 -0.04 1.22 1.06 1a0rP1 GLU 206 H -0.10 0.40 -0.33 -0.55 8.60 8.03 1a0rP1 GLU 206 HA -0.05 0.01 0.37 -0.75 4.29 3.86 1a0rP1 GLU 206 HB2 -0.03 0.29 0.09 -0.04 2.09 2.39 1a0rP1 GLU 206 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.96 1a0rP1 GLU 206 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.24 1a0rP1 GLU 206 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1a0rP1 GLN 207 H -0.23 0.45 -0.59 -0.55 8.47 7.56 1a0rP1 GLN 207 HA -0.06 0.13 0.80 -0.75 4.36 4.47 1a0rP1 GLN 207 HB2 -0.32 0.11 0.08 -0.04 2.15 1.98 1a0rP1 GLN 207 HB3 0.01 -0.06 0.16 -0.04 2.02 2.09 1a0rP1 GLN 207 HG2 0.04 -0.02 -0.05 -0.04 2.40 2.33 1a0rP1 GLN 207 HG3 -0.03 -0.02 -0.28 -0.04 2.39 2.02 1a0rP1 GLN 207 HE21 0.16 -0.08 -0.05 -0.04 6.97 6.96 1a0rP1 GLN 207 HE22 0.03 0.16 -0.12 -0.04 7.69 7.72 1a0rP1 LEU 208 H -0.20 0.50 -0.27 -0.55 8.37 7.85 1a0rP1 LEU 208 HA -0.18 0.11 0.72 -0.75 4.35 4.24 1a0rP1 LEU 208 HB2 -0.63 0.13 0.01 -0.04 1.64 1.11 1a0rP1 LEU 208 HB3 -0.50 -0.20 0.07 -0.04 1.64 0.97 1a0rP1 LEU 208 HG -0.70 0.16 -0.43 -0.04 1.64 0.62 1a0rP1 LEU 208 HD13 -1.06 -0.06 -0.20 -0.04 0.93 -0.43 1a0rP1 LEU 208 HD23 -0.36 0.00 -0.10 -0.04 0.89 0.39 1a0rP1 ALA 209 H -0.03 0.02 0.06 -0.55 8.40 7.90 1a0rP1 ALA 209 HA 0.01 0.11 0.42 -0.75 4.34 4.13 1a0rP1 ALA 209 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.39 1a0rP1 GLU 210 H 0.02 0.13 0.12 -0.55 8.60 8.32 1a0rP1 GLU 210 HA 0.03 0.11 0.31 -0.75 4.29 3.99 1a0rP1 GLU 210 HB2 0.01 -0.05 0.08 -0.04 2.09 2.08 1a0rP1 GLU 210 HB3 0.00 0.00 0.02 -0.04 1.99 1.98 1a0rP1 GLU 210 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 1a0rP1 GLU 210 HG3 0.01 -0.01 0.12 -0.04 2.34 2.42 1a0rP1 GLU 211 H -0.01 0.09 -0.41 -0.55 8.60 7.72 1a0rP1 GLU 211 HA -0.24 0.14 0.79 -0.75 4.29 4.22 1a0rP1 GLU 211 HB2 -0.06 -0.03 0.13 -0.04 2.09 2.09 1a0rP1 GLU 211 HB3 -0.22 0.03 0.07 -0.04 1.99 1.82 1a0rP1 GLU 211 HG2 -0.10 0.04 -0.04 -0.04 2.34 2.21 1a0rP1 GLU 211 HG3 -0.05 -0.08 -0.42 -0.04 2.34 1.75 1a0rP1 PHE 212 H -0.35 0.20 -0.06 -0.55 8.34 7.57 1a0rP1 PHE 212 HA -0.21 0.15 0.85 -0.75 4.62 4.65 1a0rP1 PHE 212 HB2 -0.10 -0.11 0.14 -0.04 3.15 3.04 1a0rP1 PHE 212 HB3 -0.12 0.04 0.03 -0.04 3.06 2.96 1a0rP1 PHE 212 HD2 -0.13 0.20 -0.16 -0.04 7.28 7.15 1a0rP1 PHE 212 HE2 -0.12 -0.01 -0.14 -0.04 7.38 7.07 1a0rP1 PHE 212 HZ -0.12 -0.06 -0.13 -0.04 7.32 6.97 1a0rP1 PHE 213 H 0.23 0.11 0.19 -0.55 8.34 8.32 1a0rP1 PHE 213 HA -0.09 0.25 0.74 -0.75 4.62 4.76 1a0rP1 PHE 213 HB2 0.02 -0.06 0.00 -0.04 3.15 3.07 1a0rP1 PHE 213 HB3 -0.02 -0.06 0.16 -0.04 3.06 3.11 1a0rP1 PHE 213 HD2 -0.03 -0.04 -0.04 -0.04 7.28 7.12 1a0rP1 PHE 213 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.26 1a0rP1 PHE 213 HZ -0.04 0.00 -0.07 -0.04 7.32 7.17 1a0rP1 THR 214 H 0.19 0.24 0.16 -0.55 8.28 8.32 1a0rP1 THR 214 HA 0.09 0.07 0.36 -0.75 4.39 4.16 1a0rP1 THR 214 HB 0.07 -0.00 0.10 -0.04 4.32 4.44 1a0rP1 THR 214 HG23 0.03 0.06 -0.07 -0.04 1.22 1.20 1a0rP1 GLY 215 H 0.13 0.10 -0.17 -0.55 8.43 7.95 1a0rP1 GLY 215 HA2 0.09 0.13 0.32 -0.51 4.01 4.04 1a0rP1 GLY 215 HA3 0.09 0.08 0.27 -0.51 4.01 3.94 1a0rP1 ASP 216 H 0.18 0.22 -0.29 -0.55 8.40 7.95 1a0rP1 ASP 216 HA 0.08 0.10 0.46 -0.75 4.63 4.52 1a0rP1 ASP 216 HB2 0.20 0.09 0.19 -0.04 2.71 3.16 1a0rP1 ASP 216 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 1a0rP1 VAL 217 H 0.10 0.30 -0.06 -0.55 8.24 8.04 1a0rP1 VAL 217 HA -0.05 0.06 0.35 -0.75 4.13 3.74 1a0rP1 VAL 217 HB 0.05 0.10 0.02 -0.04 2.12 2.25 1a0rP1 VAL 217 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 1a0rP1 VAL 217 HG23 0.02 0.01 -0.06 -0.04 0.95 0.87 1a0rP1 GLU 218 H 0.09 0.42 -0.26 -0.55 8.60 8.30 1a0rP1 GLU 218 HA 0.05 0.05 0.28 -0.75 4.29 3.92 1a0rP1 GLU 218 HB2 0.13 0.00 0.02 -0.04 2.09 2.20 1a0rP1 GLU 218 HB3 0.10 0.14 0.17 -0.04 1.99 2.36 1a0rP1 GLU 218 HG2 0.12 0.01 -0.22 -0.04 2.34 2.21 1a0rP1 GLU 218 HG3 0.22 0.04 -0.05 -0.04 2.34 2.51 1a0rP1 SER 219 H 0.08 0.54 -0.07 -0.55 8.46 8.46 1a0rP1 SER 219 HA 0.05 0.02 0.34 -0.75 4.49 4.15 1a0rP1 SER 219 HB2 0.08 0.06 0.17 -0.04 3.95 4.22 1a0rP1 SER 219 HB3 0.05 -0.03 0.04 -0.04 3.93 3.95 1a0rP1 PHE 220 H 0.17 0.54 -0.15 -0.55 8.34 8.35 1a0rP1 PHE 220 HA -0.01 0.02 0.37 -0.75 4.62 4.24 1a0rP1 PHE 220 HB2 -0.10 0.02 0.11 -0.04 3.15 3.13 1a0rP1 PHE 220 HB3 -0.11 0.05 0.16 -0.04 3.06 3.12 1a0rP1 PHE 220 HD2 -0.19 0.01 -0.06 -0.04 7.28 7.00 1a0rP1 PHE 220 HE2 -0.83 -0.02 -0.06 -0.04 7.38 6.43 1a0rP1 PHE 220 HZ -0.64 -0.03 -0.06 -0.04 7.32 6.56 1a0rP1 LEU 221 H 0.13 0.65 -0.09 -0.55 8.37 8.52 1a0rP1 LEU 221 HA -0.08 0.03 0.32 -0.75 4.35 3.87 1a0rP1 LEU 221 HB2 0.02 0.12 0.03 -0.04 1.64 1.77 1a0rP1 LEU 221 HB3 0.01 -0.07 -0.11 -0.04 1.64 1.43 1a0rP1 LEU 221 HG 0.14 0.10 -0.00 -0.04 1.64 1.84 1a0rP1 LEU 221 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.82 1a0rP1 LEU 221 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 1a0rP1 ASN 222 H 0.01 0.56 -0.26 -0.55 8.53 8.30 1a0rP1 ASN 222 HA 0.00 0.01 0.52 -0.75 4.76 4.53 1a0rP1 ASN 222 HB2 0.02 0.11 0.18 -0.04 2.88 3.14 1a0rP1 ASN 222 HB3 0.01 -0.05 0.01 -0.04 2.79 2.71 1a0rP1 ASN 222 HD21 0.12 -0.02 -0.07 -0.04 7.03 7.01 1a0rP1 ASN 222 HD22 0.07 -0.08 -0.16 -0.04 7.74 7.53 1a0rP1 GLU 223 H -0.07 0.55 -0.18 -0.55 8.60 8.35 1a0rP1 GLU 223 HA -0.12 0.03 0.47 -0.75 4.29 3.91 1a0rP1 GLU 223 HB2 -0.25 0.16 0.15 -0.04 2.09 2.11 1a0rP1 GLU 223 HB3 -0.27 -0.08 0.18 -0.04 1.99 1.78 1a0rP1 GLU 223 HG2 -0.08 -0.07 0.03 -0.04 2.34 2.18 1a0rP1 GLU 223 HG3 -0.05 0.14 0.07 -0.04 2.34 2.46 1a0rP1 TYR 224 H 0.00 0.18 -0.87 -0.55 8.29 7.05 1a0rP1 TYR 224 HA -0.07 0.14 0.78 -0.75 4.56 4.66 1a0rP1 TYR 224 HB2 -0.15 0.04 0.02 -0.04 3.06 2.94 1a0rP1 TYR 224 HB3 0.01 -0.04 0.06 -0.04 2.98 2.98 1a0rP1 TYR 224 HD2 -0.45 0.16 -0.05 -0.04 7.15 6.76 1a0rP1 TYR 224 HE2 -0.68 -0.04 -0.03 -0.04 6.85 6.06 1a0rP1 GLY 225 H 0.01 0.34 -0.06 -0.55 8.43 8.18 1a0rP1 GLY 225 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1a0rP1 GLY 225 HA3 0.02 0.01 0.39 -0.51 4.01 3.93 1a0rP1 LEU 226 H 0.05 0.41 -0.15 -0.55 8.37 8.14 1a0rP1 LEU 226 HA 0.01 0.17 0.57 -0.75 4.35 4.35 1a0rP1 LEU 226 HB2 0.04 -0.03 -0.03 -0.04 1.64 1.58 1a0rP1 LEU 226 HB3 0.02 -0.06 0.00 -0.04 1.64 1.57 1a0rP1 LEU 226 HG 0.12 0.11 -0.24 -0.04 1.64 1.59 1a0rP1 LEU 226 HD13 0.16 -0.03 -0.08 -0.04 0.93 0.93 1a0rP1 LEU 226 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1a0rP1 LEU 227 H -0.01 0.09 -0.20 -0.55 8.37 7.70 1a0rP1 LEU 227 HA -0.10 0.21 0.89 -0.75 4.35 4.60 1a0rP1 LEU 227 HB2 -0.11 -0.08 -0.05 -0.04 1.64 1.36 1a0rP1 LEU 227 HB3 -0.39 0.15 -0.06 -0.04 1.64 1.30 1a0rP1 LEU 227 HG -0.09 -0.10 -0.24 -0.04 1.64 1.17 1a0rP1 LEU 227 HD13 -0.31 0.01 -0.07 -0.04 0.93 0.52 1a0rP1 LEU 227 HD23 -0.26 0.03 -0.08 -0.04 0.89 0.54 1a0rP1 PRO 228 HA 0.08 0.09 0.46 -0.51 4.44 4.56 1a0rP1 PRO 228 HB2 0.20 0.07 0.04 -0.04 2.28 2.54 1a0rP1 PRO 228 HB3 0.13 0.06 0.17 -0.04 2.02 2.34 1a0rP1 PRO 228 HG2 0.12 0.02 0.03 -0.04 2.03 2.16 1a0rP1 PRO 228 HG3 0.08 0.09 0.01 -0.04 2.03 2.16 1a0rP1 PRO 228 HD2 0.03 0.05 0.11 -0.04 3.68 3.83 1a0rP1 PRO 228 HD3 -0.02 0.25 0.16 -0.04 3.65 4.00 1a0rP1 GLU 229 H 0.12 0.13 0.11 -0.55 8.60 8.41 1a0rP1 GLU 229 HA 0.18 0.18 0.74 -0.75 4.29 4.63 1a0rP1 GLU 229 HB2 0.08 0.03 0.07 -0.04 2.09 2.24 1a0rP1 GLU 229 HB3 0.05 0.01 0.09 -0.04 1.99 2.10 1a0rP1 GLU 229 HG2 0.10 0.02 -0.04 -0.04 2.34 2.38 1a0rP1 GLU 229 HG3 0.10 0.01 -0.07 -0.04 2.34 2.34 1a0rP1 LYS 230 H 0.05 0.13 0.04 -0.55 8.42 8.08 1a0rP1 LYS 230 HA -0.08 0.28 0.59 -0.75 4.32 4.36 1a0rP1 LYS 230 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.82 1a0rP1 LYS 230 HB3 -0.13 0.04 0.09 -0.04 1.79 1.75 1a0rP1 LYS 230 HG2 -0.51 0.16 -0.07 -0.04 1.46 1.00 1a0rP1 LYS 230 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.31 1a0rP1 LYS 230 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 1a0rP1 LYS 230 HD3 -0.14 0.01 0.01 -0.04 1.68 1.52 1a0rP1 LYS 230 HE2 -0.22 0.04 -0.06 -0.04 2.99 2.71 1a0rP1 LYS 230 HE3 0.10 0.01 -0.05 -0.04 2.99 3.01