============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 8 1.000 37.396 65.789 39.441 -99.200 -91.000 PHE 28 1.000 42.391 55.719 41.889 -99.200 -91.000 PHE 33 1.000 41.402 54.290 47.904 -99.200 -91.000 PHE 40 1.000 34.517 59.770 27.240 -99.200 -91.000 HIS 47 0.900 33.698 72.053 34.434 -99.200 -91.000 HIS 51 0.900 40.214 71.253 37.936 -99.200 -91.000 TYR 52 0.840 43.574 73.101 35.230 -99.200 -91.000 PHE 60 1.000 51.007 76.334 34.603 -99.200 -91.000 PHE 61 1.000 43.910 79.713 33.227 -99.200 -91.000 TYR 67 0.840 48.107 69.355 27.354 -99.200 -91.000 TRP 78 1.040 37.752 56.534 42.073 -99.200 -91.000 TRP6 78 1.020 37.189 54.235 41.993 -99.200 -91.000 PHE 108 1.000 49.801 52.470 33.120 -99.200 -91.000 HIS 118 0.900 43.096 67.070 39.416 -99.200 -91.000 TRP 133 1.040 35.763 69.013 37.352 -99.200 -91.000 TRP6 133 1.020 36.168 68.538 35.068 -99.200 -91.000 PHE 134 1.000 31.724 63.901 39.058 -99.200 -91.000 TYR 142 0.840 28.248 51.900 45.047 -99.200 -91.000 HIS 147 0.900 32.512 49.548 54.585 -99.200 -91.000 TRP 149 1.040 35.182 40.229 54.127 -99.200 -91.000 TRP6 149 1.020 36.116 38.961 55.890 -99.200 -91.000 TYR 151 0.840 37.450 51.155 54.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nskR1 ALA 2 HA 0.00 -0.04 0.22 -0.75 4.34 3.77 1nskR1 ALA 2 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1nskR1 ASN 3 H 0.00 0.39 0.22 -0.55 8.53 8.60 1nskR1 ASN 3 HA -0.03 0.02 0.43 -0.75 4.76 4.43 1nskR1 ASN 3 HB2 -0.01 0.22 0.04 -0.04 2.88 3.09 1nskR1 ASN 3 HB3 -0.00 -0.04 -0.13 -0.04 2.79 2.58 1nskR1 ASN 3 HD21 -0.01 -0.04 -0.09 -0.04 7.03 6.85 1nskR1 ASN 3 HD22 -0.00 -0.00 -0.11 -0.04 7.74 7.58 1nskR1 LEU 4 H -0.05 0.11 0.10 -0.55 8.37 7.99 1nskR1 LEU 4 HA -0.04 0.03 0.47 -0.75 4.35 4.06 1nskR1 LEU 4 HB2 -0.04 0.07 0.20 -0.04 1.64 1.82 1nskR1 LEU 4 HB3 -0.03 -0.13 0.07 -0.04 1.64 1.52 1nskR1 LEU 4 HG -0.13 0.04 0.05 -0.04 1.64 1.57 1nskR1 LEU 4 HD13 -0.08 0.01 0.00 -0.04 0.93 0.82 1nskR1 LEU 4 HD23 -0.42 -0.02 -0.06 -0.04 0.89 0.35 1nskR1 GLU 5 H 0.00 0.22 0.21 -0.55 8.60 8.48 1nskR1 GLU 5 HA 0.00 0.08 0.32 -0.75 4.29 3.93 1nskR1 GLU 5 HB2 0.02 0.03 -0.09 -0.04 2.09 2.01 1nskR1 GLU 5 HB3 0.00 -0.27 0.28 -0.04 1.99 1.96 1nskR1 GLU 5 HG2 0.01 -0.01 0.22 -0.04 2.34 2.53 1nskR1 GLU 5 HG3 0.01 0.43 0.42 -0.04 2.34 3.17 1nskR1 ARG 6 H 0.01 0.22 0.22 -0.55 8.46 8.36 1nskR1 ARG 6 HA 0.01 0.26 0.57 -0.75 4.34 4.43 1nskR1 ARG 6 HB2 -0.00 0.23 0.02 -0.04 1.90 2.10 1nskR1 ARG 6 HB3 0.01 -0.06 -0.10 -0.04 1.80 1.61 1nskR1 ARG 6 HG2 0.01 -0.01 -0.14 -0.04 1.67 1.49 1nskR1 ARG 6 HG3 -0.02 -0.02 -0.10 -0.04 1.67 1.49 1nskR1 ARG 6 HD2 -0.05 0.02 -0.08 -0.04 3.22 3.07 1nskR1 ARG 6 HD3 -0.03 0.04 -0.03 -0.04 3.22 3.16 1nskR1 THR 7 H 0.03 0.47 0.32 -0.55 8.28 8.55 1nskR1 THR 7 HA 0.07 0.10 0.74 -0.75 4.39 4.55 1nskR1 THR 7 HB -0.01 -0.12 -0.32 -0.04 4.32 3.83 1nskR1 THR 7 HG23 -0.01 0.06 -0.29 -0.04 1.22 0.94 1nskR1 PHE 8 H 0.18 0.07 0.21 -0.55 8.34 8.25 1nskR1 PHE 8 HA 0.04 0.36 1.02 -0.75 4.62 5.29 1nskR1 PHE 8 HB2 0.12 0.01 -0.01 -0.04 3.15 3.23 1nskR1 PHE 8 HB3 0.09 -0.12 0.15 -0.04 3.06 3.14 1nskR1 PHE 8 HD2 0.28 -0.04 -0.16 -0.04 7.28 7.31 1nskR1 PHE 8 HE2 -0.31 -0.02 -0.15 -0.04 7.38 6.85 1nskR1 PHE 8 HZ -1.90 -0.02 -0.10 -0.04 7.32 5.26 1nskR1 ILE 9 H -0.44 0.73 0.30 -0.55 8.25 8.29 1nskR1 ILE 9 HA -0.39 0.32 1.03 -0.75 4.18 4.38 1nskR1 ILE 9 HB -0.12 -0.04 -0.00 -0.04 1.89 1.68 1nskR1 ILE 9 HG12 -0.11 -0.13 -0.39 -0.04 1.49 0.82 1nskR1 ILE 9 HG13 -0.72 0.02 -0.16 -0.04 1.21 0.31 1nskR1 ILE 9 HG23 -0.39 0.01 -0.15 -0.04 0.93 0.36 1nskR1 ILE 9 HD13 -0.14 0.04 -0.10 -0.04 0.88 0.64 1nskR1 ALA 10 H -0.33 0.71 0.35 -0.55 8.40 8.59 1nskR1 ALA 10 HA -0.38 0.38 1.09 -0.75 4.34 4.67 1nskR1 ALA 10 HB3 -0.40 -0.01 -0.04 -0.04 1.41 0.91 1nskR1 ILE 11 H -0.09 0.67 0.29 -0.55 8.25 8.57 1nskR1 ILE 11 HA -0.01 0.17 0.97 -0.75 4.18 4.56 1nskR1 ILE 11 HB 0.03 -0.10 0.26 -0.04 1.89 2.04 1nskR1 ILE 11 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.46 1nskR1 ILE 11 HG13 -0.04 0.01 -0.08 -0.04 1.21 1.07 1nskR1 ILE 11 HG23 0.03 0.03 -0.13 -0.04 0.93 0.82 1nskR1 ILE 11 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 1nskR1 LYS 12 H 0.02 0.29 0.02 -0.55 8.42 8.20 1nskR1 LYS 12 HA 0.04 0.15 0.31 -0.75 4.32 4.07 1nskR1 LYS 12 HB2 0.06 -0.13 -0.19 -0.04 1.87 1.57 1nskR1 LYS 12 HB3 0.08 0.03 -0.00 -0.04 1.79 1.86 1nskR1 LYS 12 HG2 0.05 0.05 -0.12 -0.04 1.46 1.39 1nskR1 LYS 12 HG3 0.04 0.02 -0.24 -0.04 1.46 1.24 1nskR1 LYS 12 HD2 0.03 -0.05 -0.32 -0.04 1.69 1.30 1nskR1 LYS 12 HD3 -0.01 0.00 -0.11 -0.04 1.68 1.52 1nskR1 LYS 12 HE2 0.08 -0.02 -0.11 -0.04 2.99 2.89 1nskR1 LYS 12 HE3 0.12 -0.00 -0.35 -0.04 2.99 2.72 1nskR1 PRO 13 HA 0.06 0.32 0.35 -0.51 4.44 4.66 1nskR1 PRO 13 HB2 0.10 -0.05 -0.01 -0.04 2.28 2.28 1nskR1 PRO 13 HB3 0.05 0.03 -0.04 -0.04 2.02 2.02 1nskR1 PRO 13 HG2 0.13 0.11 0.02 -0.04 2.03 2.25 1nskR1 PRO 13 HG3 0.07 0.34 -0.06 -0.04 2.03 2.34 1nskR1 PRO 13 HD2 0.15 0.03 0.09 -0.04 3.68 3.91 1nskR1 PRO 13 HD3 0.09 0.13 0.17 -0.04 3.65 4.00 1nskR1 ASP 14 H 0.11 0.10 -0.25 -0.55 8.40 7.82 1nskR1 ASP 14 HA 0.06 0.11 0.45 -0.75 4.63 4.49 1nskR1 ASP 14 HB2 0.07 0.07 0.01 -0.04 2.71 2.83 1nskR1 ASP 14 HB3 0.11 0.04 0.05 -0.04 2.70 2.85 1nskR1 GLY 15 H 0.06 0.22 -0.24 -0.55 8.43 7.92 1nskR1 GLY 15 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 1nskR1 GLY 15 HA3 0.03 0.17 0.27 -0.51 4.01 3.96 1nskR1 VAL 16 H 0.06 0.49 -0.23 -0.55 8.24 8.02 1nskR1 VAL 16 HA 0.06 -0.11 0.38 -0.75 4.13 3.71 1nskR1 VAL 16 HB 0.11 0.20 0.11 -0.04 2.12 2.50 1nskR1 VAL 16 HG13 0.23 -0.02 -0.17 -0.04 0.97 0.97 1nskR1 VAL 16 HG23 0.18 0.01 -0.14 -0.04 0.95 0.97 1nskR1 GLN 17 H 0.06 0.68 -0.03 -0.55 8.47 8.63 1nskR1 GLN 17 HA 0.04 0.01 0.39 -0.75 4.36 4.05 1nskR1 GLN 17 HB2 0.04 0.03 0.18 -0.04 2.15 2.35 1nskR1 GLN 17 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.97 1nskR1 GLN 17 HG2 0.05 0.02 0.08 -0.04 2.40 2.51 1nskR1 GLN 17 HG3 0.03 -0.05 -0.04 -0.04 2.39 2.29 1nskR1 GLN 17 HE21 0.03 -0.03 0.03 -0.04 6.97 6.96 1nskR1 GLN 17 HE22 0.03 0.03 0.03 -0.04 7.69 7.74 1nskR1 ARG 18 H 0.02 0.49 -0.32 -0.55 8.46 8.10 1nskR1 ARG 18 HA 0.01 0.11 0.66 -0.75 4.34 4.37 1nskR1 ARG 18 HB2 0.01 0.07 0.07 -0.04 1.90 2.02 1nskR1 ARG 18 HB3 0.02 -0.02 0.14 -0.04 1.80 1.90 1nskR1 ARG 18 HG2 0.03 -0.03 0.00 -0.04 1.67 1.63 1nskR1 ARG 18 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 1nskR1 ARG 18 HD2 0.04 -0.09 0.01 -0.04 3.22 3.14 1nskR1 ARG 18 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 1nskR1 GLY 19 H 0.00 0.41 -0.55 -0.55 8.43 7.75 1nskR1 GLY 19 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.81 1nskR1 GLY 19 HA3 -0.02 0.04 0.42 -0.51 4.01 3.94 1nskR1 LEU 20 H -0.05 0.53 0.08 -0.55 8.37 8.39 1nskR1 LEU 20 HA -0.21 0.19 0.90 -0.75 4.35 4.48 1nskR1 LEU 20 HB2 -0.12 0.03 0.01 -0.04 1.64 1.52 1nskR1 LEU 20 HB3 -0.36 -0.08 0.11 -0.04 1.64 1.26 1nskR1 LEU 20 HG -0.11 0.08 -0.42 -0.04 1.64 1.15 1nskR1 LEU 20 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.76 1nskR1 LEU 20 HD23 -0.58 0.03 -0.06 -0.04 0.89 0.24 1nskR1 VAL 21 H -0.04 0.17 -0.07 -0.55 8.24 7.75 1nskR1 VAL 21 HA -0.00 0.11 0.36 -0.75 4.13 3.84 1nskR1 VAL 21 HB -0.02 -0.03 0.09 -0.04 2.12 2.11 1nskR1 VAL 21 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1nskR1 VAL 21 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 1nskR1 GLY 22 H -0.03 0.16 -0.09 -0.55 8.43 7.92 1nskR1 GLY 22 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1nskR1 GLY 22 HA3 -0.01 0.11 0.25 -0.51 4.01 3.84 1nskR1 GLU 23 H -0.08 0.12 -0.34 -0.55 8.60 7.75 1nskR1 GLU 23 HA -0.01 0.05 0.35 -0.75 4.29 3.93 1nskR1 GLU 23 HB2 -0.27 -0.00 0.05 -0.04 2.09 1.83 1nskR1 GLU 23 HB3 -0.26 0.07 -0.13 -0.04 1.99 1.63 1nskR1 GLU 23 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.21 1nskR1 GLU 23 HG3 -0.15 0.08 -0.01 -0.04 2.34 2.22 1nskR1 ILE 24 H -0.05 0.46 -0.22 -0.55 8.25 7.88 1nskR1 ILE 24 HA 0.08 0.07 0.45 -0.75 4.18 4.02 1nskR1 ILE 24 HB 0.03 0.06 0.11 -0.04 1.89 2.05 1nskR1 ILE 24 HG12 0.05 -0.04 -0.03 -0.04 1.49 1.43 1nskR1 ILE 24 HG13 -0.11 0.05 0.06 -0.04 1.21 1.16 1nskR1 ILE 24 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.84 1nskR1 ILE 24 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 1nskR1 ILE 25 H 0.07 0.59 -0.07 -0.55 8.25 8.30 1nskR1 ILE 25 HA 0.20 0.01 0.35 -0.75 4.18 3.99 1nskR1 ILE 25 HB 0.12 0.05 0.11 -0.04 1.89 2.14 1nskR1 ILE 25 HG12 0.24 -0.04 -0.03 -0.04 1.49 1.62 1nskR1 ILE 25 HG13 0.11 0.20 0.06 -0.04 1.21 1.53 1nskR1 ILE 25 HG23 0.36 -0.02 -0.13 -0.04 0.93 1.11 1nskR1 ILE 25 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.81 1nskR1 LYS 26 H 0.07 0.65 -0.13 -0.55 8.42 8.46 1nskR1 LYS 26 HA 0.08 -0.05 0.31 -0.75 4.32 3.90 1nskR1 LYS 26 HB2 0.04 0.07 0.13 -0.04 1.87 2.07 1nskR1 LYS 26 HB3 0.03 0.14 0.15 -0.04 1.79 2.07 1nskR1 LYS 26 HG2 0.01 -0.00 -0.17 -0.04 1.46 1.26 1nskR1 LYS 26 HG3 0.03 -0.06 0.02 -0.04 1.46 1.40 1nskR1 LYS 26 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.58 1nskR1 LYS 26 HD3 0.02 0.03 -0.04 -0.04 1.68 1.66 1nskR1 LYS 26 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1nskR1 LYS 26 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1nskR1 ARG 27 H 0.02 0.49 -0.30 -0.55 8.46 8.11 1nskR1 ARG 27 HA -0.08 -0.01 0.30 -0.75 4.34 3.80 1nskR1 ARG 27 HB2 -0.08 0.11 0.10 -0.04 1.90 1.99 1nskR1 ARG 27 HB3 -0.19 -0.03 0.01 -0.04 1.80 1.55 1nskR1 ARG 27 HG2 0.00 -0.09 0.02 -0.04 1.67 1.56 1nskR1 ARG 27 HG3 0.04 0.51 0.14 -0.04 1.67 2.32 1nskR1 ARG 27 HD2 0.08 -0.05 -0.04 -0.04 3.22 3.17 1nskR1 ARG 27 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.16 1nskR1 PHE 28 H 0.01 0.44 -0.22 -0.55 8.34 8.02 1nskR1 PHE 28 HA -0.25 0.02 0.46 -0.75 4.62 4.08 1nskR1 PHE 28 HB2 -1.24 0.15 0.13 -0.04 3.15 2.14 1nskR1 PHE 28 HB3 -2.00 -0.09 -0.06 -0.04 3.06 0.86 1nskR1 PHE 28 HD2 -0.44 0.20 -0.02 -0.04 7.28 6.98 1nskR1 PHE 28 HE2 -0.23 -0.04 -0.09 -0.04 7.38 6.98 1nskR1 PHE 28 HZ -0.17 0.04 -0.10 -0.04 7.32 7.05 1nskR1 GLU 29 H 0.00 0.52 -0.12 -0.55 8.60 8.45 1nskR1 GLU 29 HA 0.25 0.09 0.43 -0.75 4.29 4.31 1nskR1 GLU 29 HB2 0.10 0.14 0.20 -0.04 2.09 2.50 1nskR1 GLU 29 HB3 0.14 -0.06 0.02 -0.04 1.99 2.04 1nskR1 GLU 29 HG2 0.43 -0.05 0.02 -0.04 2.34 2.71 1nskR1 GLU 29 HG3 0.40 0.10 -0.06 -0.04 2.34 2.74 1nskR1 GLN 30 H -0.02 0.66 0.01 -0.55 8.47 8.58 1nskR1 GLN 30 HA -0.03 -0.01 0.26 -0.75 4.36 3.82 1nskR1 GLN 30 HB2 -0.06 -0.04 0.07 -0.04 2.15 2.08 1nskR1 GLN 30 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.97 1nskR1 GLN 30 HG2 -0.08 0.16 0.10 -0.04 2.40 2.54 1nskR1 GLN 30 HG3 -0.11 0.02 -0.16 -0.04 2.39 2.10 1nskR1 GLN 30 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.81 1nskR1 GLN 30 HE22 -0.08 0.06 -0.01 -0.04 7.69 7.61 1nskR1 LYS 31 H -0.17 0.25 -0.68 -0.55 8.42 7.27 1nskR1 LYS 31 HA -0.25 0.06 0.57 -0.75 4.32 3.95 1nskR1 LYS 31 HB2 -0.33 0.09 0.08 -0.04 1.87 1.67 1nskR1 LYS 31 HB3 -0.45 0.10 0.12 -0.04 1.79 1.51 1nskR1 LYS 31 HG2 -0.71 -0.07 -0.07 -0.04 1.46 0.57 1nskR1 LYS 31 HG3 -1.09 -0.04 -0.15 -0.04 1.46 0.14 1nskR1 LYS 31 HD2 -0.29 0.04 0.09 -0.04 1.69 1.49 1nskR1 LYS 31 HD3 -0.24 0.02 -0.01 -0.04 1.68 1.40 1nskR1 LYS 31 HE2 -0.13 -0.05 -0.07 -0.04 2.99 2.70 1nskR1 LYS 31 HE3 -0.29 -0.01 -0.03 -0.04 2.99 2.62 1nskR1 GLY 32 H -0.11 0.49 -0.03 -0.55 8.43 8.23 1nskR1 GLY 32 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.72 1nskR1 GLY 32 HA3 -0.20 0.16 0.87 -0.51 4.01 4.33 1nskR1 PHE 33 H -0.04 0.30 0.11 -0.55 8.34 8.16 1nskR1 PHE 33 HA 0.27 0.12 0.70 -0.75 4.62 4.95 1nskR1 PHE 33 HB2 0.13 0.10 0.01 -0.04 3.15 3.35 1nskR1 PHE 33 HB3 0.52 -0.08 -0.11 -0.04 3.06 3.36 1nskR1 PHE 33 HD2 0.07 0.03 -0.05 -0.04 7.28 7.30 1nskR1 PHE 33 HE2 -0.01 0.03 -0.21 -0.04 7.38 7.14 1nskR1 PHE 33 HZ 0.01 -0.01 -0.21 -0.04 7.32 7.07 1nskR1 ARG 34 H 0.47 0.47 0.28 -0.55 8.46 9.13 1nskR1 ARG 34 HA 0.38 0.21 1.03 -0.75 4.34 5.21 1nskR1 ARG 34 HB2 -0.10 0.07 -0.12 -0.04 1.90 1.71 1nskR1 ARG 34 HB3 0.14 -0.00 -0.06 -0.04 1.80 1.84 1nskR1 ARG 34 HG2 0.21 0.08 0.05 -0.04 1.67 1.98 1nskR1 ARG 34 HG3 0.07 -0.15 0.15 -0.04 1.67 1.71 1nskR1 ARG 34 HD2 -0.10 -0.09 0.00 -0.04 3.22 3.00 1nskR1 ARG 34 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 1nskR1 LEU 35 H -0.12 0.17 0.14 -0.55 8.37 8.02 1nskR1 LEU 35 HA -1.47 0.13 0.56 -0.75 4.35 2.82 1nskR1 LEU 35 HB2 -0.50 -0.01 0.15 -0.04 1.64 1.24 1nskR1 LEU 35 HB3 -0.25 0.01 0.11 -0.04 1.64 1.47 1nskR1 LEU 35 HG -0.96 -0.01 -0.02 -0.04 1.64 0.60 1nskR1 LEU 35 HD13 -0.15 -0.00 -0.09 -0.04 0.93 0.65 1nskR1 LEU 35 HD23 -0.74 0.02 -0.07 -0.04 0.89 0.06 1nskR1 VAL 36 H -0.47 0.55 0.47 -0.55 8.24 8.24 1nskR1 VAL 36 HA -0.10 0.20 0.69 -0.75 4.13 4.16 1nskR1 VAL 36 HB -0.23 -0.09 0.09 -0.04 2.12 1.85 1nskR1 VAL 36 HG13 -0.12 0.03 -0.08 -0.04 0.97 0.77 1nskR1 VAL 36 HG23 -0.13 0.01 0.01 -0.04 0.95 0.80 1nskR1 ALA 37 H -0.42 0.23 0.33 -0.55 8.40 7.99 1nskR1 ALA 37 HA -0.18 0.19 0.70 -0.75 4.34 4.30 1nskR1 ALA 37 HB3 -0.52 0.00 -0.09 -0.04 1.41 0.76 1nskR1 MET 38 H -0.02 0.30 0.18 -0.55 8.47 8.38 1nskR1 MET 38 HA 0.13 0.33 0.88 -0.75 4.52 5.11 1nskR1 MET 38 HB2 -0.12 0.03 -0.13 -0.04 2.15 1.89 1nskR1 MET 38 HB3 -0.04 -0.04 -0.02 -0.04 2.03 1.89 1nskR1 MET 38 HG2 0.07 -0.03 -0.30 -0.04 2.63 2.33 1nskR1 MET 38 HG3 0.07 0.07 -0.05 -0.04 2.56 2.61 1nskR1 MET 38 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.99 1nskR1 LYS 39 H 0.28 0.73 0.38 -0.55 8.42 9.25 1nskR1 LYS 39 HA 0.17 0.13 0.85 -0.75 4.32 4.72 1nskR1 LYS 39 HB2 0.14 0.03 0.05 -0.04 1.87 2.05 1nskR1 LYS 39 HB3 0.25 0.03 -0.12 -0.04 1.79 1.91 1nskR1 LYS 39 HG2 0.22 -0.00 -0.06 -0.04 1.46 1.58 1nskR1 LYS 39 HG3 0.14 -0.10 -0.11 -0.04 1.46 1.34 1nskR1 LYS 39 HD2 -0.05 0.04 -0.07 -0.04 1.69 1.57 1nskR1 LYS 39 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.56 1nskR1 LYS 39 HE2 0.15 -0.04 -0.03 -0.04 2.99 3.03 1nskR1 LYS 39 HE3 -0.20 0.00 -0.04 -0.04 2.99 2.71 1nskR1 PHE 40 H 0.24 0.21 0.22 -0.55 8.34 8.46 1nskR1 PHE 40 HA 0.06 0.31 1.04 -0.75 4.62 5.27 1nskR1 PHE 40 HB2 0.04 -0.03 0.05 -0.04 3.15 3.16 1nskR1 PHE 40 HB3 0.04 -0.02 0.19 -0.04 3.06 3.22 1nskR1 PHE 40 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 1nskR1 PHE 40 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 1nskR1 PHE 40 HZ 0.02 0.02 -0.07 -0.04 7.32 7.25 1nskR1 LEU 41 H -0.25 0.62 0.37 -0.55 8.37 8.57 1nskR1 LEU 41 HA -0.17 0.10 0.61 -0.75 4.35 4.14 1nskR1 LEU 41 HB2 -0.04 -0.00 -0.00 -0.04 1.64 1.55 1nskR1 LEU 41 HB3 0.01 0.08 -0.35 -0.04 1.64 1.34 1nskR1 LEU 41 HG 0.12 -0.06 -0.48 -0.04 1.64 1.18 1nskR1 LEU 41 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 1nskR1 LEU 41 HD23 0.21 0.02 -0.15 -0.04 0.89 0.92 1nskR1 ARG 42 H -0.10 0.20 0.09 -0.55 8.46 8.10 1nskR1 ARG 42 HA -0.06 0.19 0.71 -0.75 4.34 4.42 1nskR1 ARG 42 HB2 -0.09 -0.04 -0.03 -0.04 1.90 1.71 1nskR1 ARG 42 HB3 -0.05 -0.06 0.16 -0.04 1.80 1.81 1nskR1 ARG 42 HG2 -0.01 0.01 -0.25 -0.04 1.67 1.38 1nskR1 ARG 42 HG3 -0.02 0.14 -0.27 -0.04 1.67 1.48 1nskR1 ARG 42 HD2 -0.03 -0.10 -0.04 -0.04 3.22 3.01 1nskR1 ARG 42 HD3 -0.02 -0.09 -0.04 -0.04 3.22 3.03 1nskR1 ALA 43 H 0.11 0.25 0.11 -0.55 8.40 8.32 1nskR1 ALA 43 HA -0.03 -0.05 0.40 -0.75 4.34 3.91 1nskR1 ALA 43 HB3 0.25 0.03 0.02 -0.04 1.41 1.67 1nskR1 SER 44 H -0.07 0.07 0.22 -0.55 8.46 8.13 1nskR1 SER 44 HA -0.01 0.18 0.48 -0.75 4.49 4.38 1nskR1 SER 44 HB2 -0.03 -0.03 0.14 -0.04 3.95 4.00 1nskR1 SER 44 HB3 -0.06 0.15 0.18 -0.04 3.93 4.16 1nskR1 GLU 45 H 0.00 0.21 0.16 -0.55 8.60 8.43 1nskR1 GLU 45 HA 0.01 0.17 0.29 -0.75 4.29 4.01 1nskR1 GLU 45 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 1nskR1 GLU 45 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.96 1nskR1 GLU 45 HG2 -0.00 0.12 -0.10 -0.04 2.34 2.32 1nskR1 GLU 45 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 1nskR1 GLU 46 H 0.00 0.07 -0.24 -0.55 8.60 7.89 1nskR1 GLU 46 HA 0.03 0.09 0.31 -0.75 4.29 3.96 1nskR1 GLU 46 HB2 -0.00 0.02 0.06 -0.04 2.09 2.13 1nskR1 GLU 46 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1nskR1 GLU 46 HG2 -0.00 0.03 -0.22 -0.04 2.34 2.10 1nskR1 GLU 46 HG3 0.00 0.01 -0.01 -0.04 2.34 2.31 1nskR1 HIS 47 H 0.03 0.06 -0.22 -0.55 8.41 7.73 1nskR1 HIS 47 HA -0.19 0.08 0.40 -0.75 4.63 4.17 1nskR1 HIS 47 HB2 -0.24 -0.06 0.11 -0.04 3.26 3.02 1nskR1 HIS 47 HB3 -0.30 0.10 0.05 -0.04 3.20 3.02 1nskR1 HIS 47 HD2 -0.37 -0.03 0.04 -0.04 6.97 6.57 1nskR1 HIS 47 HE1 -3.08 -0.03 -0.09 -0.04 7.75 4.52 1nskR1 LEU 48 H -0.02 0.62 -0.29 -0.55 8.37 8.13 1nskR1 LEU 48 HA -0.08 0.01 0.33 -0.75 4.35 3.86 1nskR1 LEU 48 HB2 0.06 0.07 0.03 -0.04 1.64 1.76 1nskR1 LEU 48 HB3 0.21 -0.05 -0.08 -0.04 1.64 1.67 1nskR1 LEU 48 HG 0.04 -0.01 -0.27 -0.04 1.64 1.36 1nskR1 LEU 48 HD13 0.10 0.03 -0.39 -0.04 0.93 0.63 1nskR1 LEU 48 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.98 1nskR1 LYS 49 H 0.07 0.59 -0.15 -0.55 8.42 8.38 1nskR1 LYS 49 HA 0.48 0.02 0.30 -0.75 4.32 4.36 1nskR1 LYS 49 HB2 0.13 0.12 0.09 -0.04 1.87 2.16 1nskR1 LYS 49 HB3 0.32 -0.04 -0.04 -0.04 1.79 1.98 1nskR1 LYS 49 HG2 0.22 -0.04 -0.03 -0.04 1.46 1.57 1nskR1 LYS 49 HG3 0.07 0.29 0.03 -0.04 1.46 1.81 1nskR1 LYS 49 HD2 0.09 -0.03 -0.07 -0.04 1.69 1.64 1nskR1 LYS 49 HD3 0.18 -0.01 -0.04 -0.04 1.68 1.76 1nskR1 LYS 49 HE2 0.08 0.01 -0.06 -0.04 2.99 2.98 1nskR1 LYS 49 HE3 0.03 -0.05 -0.17 -0.04 2.99 2.76 1nskR1 GLN 50 H -0.00 0.38 -0.38 -0.55 8.47 7.92 1nskR1 GLN 50 HA -0.01 -0.00 0.40 -0.75 4.36 4.00 1nskR1 GLN 50 HB2 -0.19 0.27 0.17 -0.04 2.15 2.36 1nskR1 GLN 50 HB3 -0.11 -0.05 -0.00 -0.04 2.02 1.81 1nskR1 GLN 50 HG2 -0.03 -0.06 0.01 -0.04 2.40 2.28 1nskR1 GLN 50 HG3 -0.03 0.18 0.06 -0.04 2.39 2.56 1nskR1 GLN 50 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.87 1nskR1 GLN 50 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.57 1nskR1 HIS 51 H -0.10 0.41 -0.17 -0.55 8.41 8.00 1nskR1 HIS 51 HA -0.16 -0.00 0.37 -0.75 4.63 4.08 1nskR1 HIS 51 HB2 -0.29 0.02 0.04 -0.04 3.26 3.00 1nskR1 HIS 51 HB3 -0.33 0.13 0.09 -0.04 3.20 3.05 1nskR1 HIS 51 HD2 -1.99 0.04 -0.35 -0.04 6.97 4.62 1nskR1 HIS 51 HE1 -0.25 -0.05 -0.09 -0.04 7.75 7.31 1nskR1 TYR 52 H 0.25 0.50 -0.40 -0.55 8.29 8.09 1nskR1 TYR 52 HA 0.11 0.13 0.83 -0.75 4.56 4.87 1nskR1 TYR 52 HB2 0.51 0.10 0.01 -0.04 3.06 3.64 1nskR1 TYR 52 HB3 0.45 -0.12 0.09 -0.04 2.98 3.35 1nskR1 TYR 52 HD2 0.17 0.04 -0.11 -0.04 7.15 7.20 1nskR1 TYR 52 HE2 0.08 0.00 -0.09 -0.04 6.85 6.80 1nskR1 ILE 53 H 0.04 0.43 -0.41 -0.55 8.25 7.77 1nskR1 ILE 53 HA -0.06 0.08 0.38 -0.75 4.18 3.83 1nskR1 ILE 53 HB -0.03 0.03 0.12 -0.04 1.89 1.97 1nskR1 ILE 53 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.40 1nskR1 ILE 53 HG13 0.01 0.18 0.25 -0.04 1.21 1.61 1nskR1 ILE 53 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1nskR1 ILE 53 HD13 -0.03 -0.02 0.04 -0.04 0.88 0.83 1nskR1 ASP 54 H 0.01 0.18 -0.22 -0.55 8.40 7.83 1nskR1 ASP 54 HA -0.03 0.08 0.40 -0.75 4.63 4.33 1nskR1 ASP 54 HB2 0.04 0.03 0.00 -0.04 2.71 2.74 1nskR1 ASP 54 HB3 0.02 0.00 0.11 -0.04 2.70 2.79 1nskR1 LEU 55 H 0.03 0.57 -0.67 -0.55 8.37 7.75 1nskR1 LEU 55 HA -0.04 0.15 0.82 -0.75 4.35 4.52 1nskR1 LEU 55 HB2 0.33 0.14 0.04 -0.04 1.64 2.11 1nskR1 LEU 55 HB3 0.16 -0.11 0.17 -0.04 1.64 1.82 1nskR1 LEU 55 HG 0.23 -0.06 -0.28 -0.04 1.64 1.48 1nskR1 LEU 55 HD13 0.44 -0.01 -0.04 -0.04 0.93 1.28 1nskR1 LEU 55 HD23 0.18 0.05 -0.05 -0.04 0.89 1.03 1nskR1 LYS 56 H -0.30 0.54 -0.01 -0.55 8.42 8.11 1nskR1 LYS 56 HA -2.10 0.06 0.45 -0.75 4.32 1.99 1nskR1 LYS 56 HB2 -0.71 -0.05 0.13 -0.04 1.87 1.20 1nskR1 LYS 56 HB3 -0.64 0.05 0.15 -0.04 1.79 1.31 1nskR1 LYS 56 HG2 -0.22 0.32 0.16 -0.04 1.46 1.68 1nskR1 LYS 56 HG3 -0.24 -0.04 -0.20 -0.04 1.46 0.93 1nskR1 LYS 56 HD2 -0.16 -0.04 -0.02 -0.04 1.69 1.43 1nskR1 LYS 56 HD3 -0.15 -0.01 0.03 -0.04 1.68 1.51 1nskR1 LYS 56 HE2 -0.10 -0.02 -0.04 -0.04 2.99 2.79 1nskR1 LYS 56 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.82 1nskR1 ASP 57 H -0.23 0.08 -0.51 -0.55 8.40 7.19 1nskR1 ASP 57 HA -0.15 0.21 0.80 -0.75 4.63 4.74 1nskR1 ASP 57 HB2 -0.11 0.00 0.00 -0.04 2.71 2.56 1nskR1 ASP 57 HB3 -0.09 -0.01 0.16 -0.04 2.70 2.72 1nskR1 ARG 58 H -0.23 0.44 -0.27 -0.55 8.46 7.84 1nskR1 ARG 58 HA -0.22 0.21 0.87 -0.75 4.34 4.45 1nskR1 ARG 58 HB2 -0.47 0.22 0.18 -0.04 1.90 1.78 1nskR1 ARG 58 HB3 -1.07 -0.13 0.01 -0.04 1.80 0.58 1nskR1 ARG 58 HG2 -0.14 -0.02 0.04 -0.04 1.67 1.52 1nskR1 ARG 58 HG3 -0.16 0.04 0.05 -0.04 1.67 1.56 1nskR1 ARG 58 HD2 -0.13 -0.04 -0.56 -0.04 3.22 2.44 1nskR1 ARG 58 HD3 -0.11 -0.08 0.02 -0.04 3.22 3.01 1nskR1 PRO 59 HA -0.06 0.09 0.33 -0.51 4.44 4.29 1nskR1 PRO 59 HB2 -0.01 -0.06 0.11 -0.04 2.28 2.28 1nskR1 PRO 59 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1nskR1 PRO 59 HG2 -0.03 0.05 0.10 -0.04 2.03 2.11 1nskR1 PRO 59 HG3 -0.05 0.08 0.11 -0.04 2.03 2.12 1nskR1 PRO 59 HD2 -0.24 0.07 0.17 -0.04 3.68 3.64 1nskR1 PRO 59 HD3 -0.14 0.23 0.26 -0.04 3.65 3.96 1nskR1 PHE 60 H -0.40 0.09 -0.13 -0.55 8.34 7.35 1nskR1 PHE 60 HA 0.02 0.08 0.47 -0.75 4.62 4.44 1nskR1 PHE 60 HB2 -0.03 -0.04 0.05 -0.04 3.15 3.09 1nskR1 PHE 60 HB3 0.00 0.01 0.07 -0.04 3.06 3.11 1nskR1 PHE 60 HD2 -0.02 -0.01 -0.19 -0.04 7.28 7.03 1nskR1 PHE 60 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1nskR1 PHE 60 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 1nskR1 PHE 61 H -0.21 0.40 -0.22 -0.55 8.34 7.77 1nskR1 PHE 61 HA 0.08 -0.06 0.29 -0.75 4.62 4.17 1nskR1 PHE 61 HB2 -0.16 0.28 0.23 -0.04 3.15 3.45 1nskR1 PHE 61 HB3 -0.08 0.10 0.11 -0.04 3.06 3.14 1nskR1 PHE 61 HD2 0.02 0.01 -0.11 -0.04 7.28 7.15 1nskR1 PHE 61 HE2 0.11 -0.02 -0.09 -0.04 7.38 7.34 1nskR1 PHE 61 HZ 0.07 -0.07 -0.02 -0.04 7.32 7.26 1nskR1 PRO 62 HA -0.13 0.02 0.37 -0.51 4.44 4.19 1nskR1 PRO 62 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 1nskR1 PRO 62 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 1nskR1 PRO 62 HG2 0.06 0.06 0.05 -0.04 2.03 2.17 1nskR1 PRO 62 HG3 0.13 0.02 0.06 -0.04 2.03 2.20 1nskR1 PRO 62 HD2 0.08 0.32 -0.17 -0.04 3.68 3.87 1nskR1 PRO 62 HD3 0.20 0.17 0.02 -0.04 3.65 3.99 1nskR1 GLY 63 H 0.04 0.34 -0.10 -0.55 8.43 8.15 1nskR1 GLY 63 HA2 0.03 0.03 0.50 -0.51 4.01 4.07 1nskR1 GLY 63 HA3 0.08 0.04 0.34 -0.51 4.01 3.95 1nskR1 LEU 64 H 0.02 0.62 -0.04 -0.55 8.37 8.42 1nskR1 LEU 64 HA -0.12 -0.01 0.33 -0.75 4.35 3.79 1nskR1 LEU 64 HB2 -0.08 -0.06 -0.04 -0.04 1.64 1.43 1nskR1 LEU 64 HB3 -0.18 0.17 0.06 -0.04 1.64 1.66 1nskR1 LEU 64 HG -0.94 0.02 -0.22 -0.04 1.64 0.46 1nskR1 LEU 64 HD13 -0.47 -0.02 0.01 -0.04 0.93 0.42 1nskR1 LEU 64 HD23 -0.46 -0.01 -0.07 -0.04 0.89 0.31 1nskR1 VAL 65 H -0.28 0.58 -0.29 -0.55 8.24 7.70 1nskR1 VAL 65 HA -0.04 0.02 0.35 -0.75 4.13 3.71 1nskR1 VAL 65 HB -0.26 0.13 0.09 -0.04 2.12 2.04 1nskR1 VAL 65 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.77 1nskR1 VAL 65 HG23 -0.76 0.05 -0.10 -0.04 0.95 0.10 1nskR1 LYS 66 H -0.05 0.45 -0.04 -0.55 8.42 8.23 1nskR1 LYS 66 HA -0.00 -0.03 0.36 -0.75 4.32 3.90 1nskR1 LYS 66 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.93 1nskR1 LYS 66 HB3 0.01 0.10 0.27 -0.04 1.79 2.13 1nskR1 LYS 66 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 1nskR1 LYS 66 HG3 -0.02 0.02 -0.36 -0.04 1.46 1.06 1nskR1 LYS 66 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 1nskR1 LYS 66 HD3 -0.01 -0.01 0.07 -0.04 1.68 1.68 1nskR1 LYS 66 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1nskR1 LYS 66 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1nskR1 TYR 67 H 0.14 0.68 -0.28 -0.55 8.29 8.29 1nskR1 TYR 67 HA -0.01 -0.01 0.40 -0.75 4.56 4.19 1nskR1 TYR 67 HB2 -0.04 0.21 0.08 -0.04 3.06 3.27 1nskR1 TYR 67 HB3 -0.02 0.06 0.20 -0.04 2.98 3.18 1nskR1 TYR 67 HD2 -0.01 -0.02 -0.17 -0.04 7.15 6.91 1nskR1 TYR 67 HE2 -0.01 -0.12 -0.04 -0.04 6.85 6.65 1nskR1 MET 68 H 0.18 0.63 0.07 -0.55 8.47 8.80 1nskR1 MET 68 HA 0.18 -0.04 0.39 -0.75 4.52 4.29 1nskR1 MET 68 HB2 0.18 0.10 0.09 -0.04 2.15 2.48 1nskR1 MET 68 HB3 0.20 -0.06 0.08 -0.04 2.03 2.21 1nskR1 MET 68 HG2 0.07 0.07 0.11 -0.04 2.63 2.84 1nskR1 MET 68 HG3 0.35 -0.04 -0.00 -0.04 2.56 2.82 1nskR1 MET 68 HE3 0.07 -0.01 -0.07 -0.04 2.10 2.05 1nskR1 ASN 69 H 0.08 0.22 -0.88 -0.55 8.53 7.41 1nskR1 ASN 69 HA 0.05 0.21 0.79 -0.75 4.76 5.06 1nskR1 ASN 69 HB2 0.04 -0.04 -0.05 -0.04 2.88 2.78 1nskR1 ASN 69 HB3 0.02 0.10 0.05 -0.04 2.79 2.93 1nskR1 ASN 69 HD21 -0.00 -0.12 -0.01 -0.04 7.03 6.85 1nskR1 ASN 69 HD22 0.01 0.53 -0.01 -0.04 7.74 8.24 1nskR1 SER 70 H 0.04 0.56 0.03 -0.55 8.46 8.54 1nskR1 SER 70 HA -0.01 -0.01 0.36 -0.75 4.49 4.07 1nskR1 SER 70 HB2 -0.05 -0.11 0.12 -0.04 3.95 3.87 1nskR1 SER 70 HB3 -0.05 0.06 0.24 -0.04 3.93 4.14 1nskR1 GLY 71 H 0.03 0.26 -0.33 -0.55 8.43 7.84 1nskR1 GLY 71 HA2 -0.00 0.11 0.50 -0.51 4.01 4.10 1nskR1 GLY 71 HA3 0.02 -0.02 0.33 -0.51 4.01 3.82 1nskR1 PRO 72 HA -0.18 0.08 0.42 -0.51 4.44 4.24 1nskR1 PRO 72 HB2 -1.28 0.05 -0.07 -0.04 2.28 0.94 1nskR1 PRO 72 HB3 -0.47 -0.04 -0.05 -0.04 2.02 1.43 1nskR1 PRO 72 HG2 0.07 0.01 0.03 -0.04 2.03 2.10 1nskR1 PRO 72 HG3 0.07 0.03 0.02 -0.04 2.03 2.11 1nskR1 PRO 72 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 1nskR1 PRO 72 HD3 -0.04 0.12 0.11 -0.04 3.65 3.81 1nskR1 VAL 73 H -0.17 0.70 0.44 -0.55 8.24 8.66 1nskR1 VAL 73 HA 0.03 0.29 0.84 -0.75 4.13 4.54 1nskR1 VAL 73 HB -0.02 -0.04 -0.03 -0.04 2.12 1.99 1nskR1 VAL 73 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.94 1nskR1 VAL 73 HG23 0.11 0.01 -0.05 -0.04 0.95 0.99 1nskR1 VAL 74 H 0.04 0.38 0.23 -0.55 8.24 8.34 1nskR1 VAL 74 HA 0.20 0.29 1.09 -0.75 4.13 4.96 1nskR1 VAL 74 HB 0.09 -0.09 0.21 -0.04 2.12 2.29 1nskR1 VAL 74 HG13 0.10 0.00 -0.13 -0.04 0.97 0.90 1nskR1 VAL 74 HG23 0.32 -0.00 -0.11 -0.04 0.95 1.12 1nskR1 ALA 75 H 0.11 0.56 0.28 -0.55 8.40 8.81 1nskR1 ALA 75 HA -0.26 0.13 0.95 -0.75 4.34 4.41 1nskR1 ALA 75 HB3 0.09 -0.00 0.03 -0.04 1.41 1.48 1nskR1 MET 76 H -0.31 0.63 0.42 -0.55 8.47 8.65 1nskR1 MET 76 HA 0.01 0.23 0.94 -0.75 4.52 4.95 1nskR1 MET 76 HB2 -0.02 -0.05 -0.04 -0.04 2.15 2.00 1nskR1 MET 76 HB3 -0.30 0.03 0.12 -0.04 2.03 1.84 1nskR1 MET 76 HG2 0.01 0.00 -0.10 -0.04 2.63 2.51 1nskR1 MET 76 HG3 0.02 -0.08 -0.76 -0.04 2.56 1.70 1nskR1 MET 76 HE3 -0.03 0.01 -0.19 -0.04 2.10 1.85 1nskR1 VAL 77 H -0.46 0.60 0.41 -0.55 8.24 8.24 1nskR1 VAL 77 HA -0.08 0.39 1.09 -0.75 4.13 4.78 1nskR1 VAL 77 HB -0.38 -0.13 0.17 -0.04 2.12 1.75 1nskR1 VAL 77 HG13 -0.08 0.00 -0.08 -0.04 0.97 0.77 1nskR1 VAL 77 HG23 -0.46 0.01 -0.23 -0.04 0.95 0.24 1nskR1 TRP 78 H 0.06 0.47 0.32 -0.55 7.97 8.27 1nskR1 TRP 78 HA -0.05 0.29 0.97 -0.75 4.62 5.08 1nskR1 TRP 78 HB2 -0.22 -0.06 0.00 -0.04 3.23 2.91 1nskR1 TRP 78 HB3 -0.07 0.05 -0.16 -0.04 3.23 3.02 1nskR1 TRP 78 HD1 -0.44 -0.03 -0.28 -0.04 7.22 6.42 1nskR1 TRP 78 HE1 -0.37 0.01 -0.15 -0.04 10.20 9.65 1nskR1 TRP 78 HE3 0.23 -0.07 -0.70 -0.04 7.59 7.01 1nskR1 TRP 78 HZ2 -0.01 -0.03 -0.05 -0.04 7.44 7.31 1nskR1 TRP 78 HZ3 0.19 0.33 -0.17 -0.04 7.13 7.43 1nskR1 TRP 78 HH2 0.11 -0.00 -0.07 -0.04 7.19 7.19 1nskR1 GLU 79 H 0.12 0.71 0.33 -0.55 8.60 9.21 1nskR1 GLU 79 HA 0.04 0.07 0.78 -0.75 4.29 4.43 1nskR1 GLU 79 HB2 -0.02 0.02 0.12 -0.04 2.09 2.17 1nskR1 GLU 79 HB3 0.02 0.07 0.19 -0.04 1.99 2.23 1nskR1 GLU 79 HG2 0.08 -0.04 -0.15 -0.04 2.34 2.19 1nskR1 GLU 79 HG3 0.02 0.05 0.18 -0.04 2.34 2.55 1nskR1 GLY 80 H 0.08 0.20 0.01 -0.55 8.43 8.18 1nskR1 GLY 80 HA2 0.32 0.10 0.29 -0.51 4.01 4.20 1nskR1 GLY 80 HA3 0.51 0.22 0.47 -0.51 4.01 4.70 1nskR1 LEU 81 H 0.36 0.26 0.07 -0.55 8.37 8.52 1nskR1 LEU 81 HA 0.05 0.05 0.60 -0.75 4.35 4.30 1nskR1 LEU 81 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 1nskR1 LEU 81 HB3 0.37 0.05 0.17 -0.04 1.64 2.18 1nskR1 LEU 81 HG 0.13 -0.03 -0.23 -0.04 1.64 1.47 1nskR1 LEU 81 HD13 0.04 0.03 0.06 -0.04 0.93 1.02 1nskR1 LEU 81 HD23 0.15 0.01 -0.00 -0.04 0.89 1.01 1nskR1 ASN 82 H 0.06 0.38 0.18 -0.55 8.53 8.60 1nskR1 ASN 82 HA 0.04 -0.01 0.34 -0.75 4.76 4.38 1nskR1 ASN 82 HB2 0.10 0.09 -0.50 -0.04 2.88 2.53 1nskR1 ASN 82 HB3 0.10 -0.03 0.17 -0.04 2.79 2.99 1nskR1 ASN 82 HD21 0.04 0.01 0.04 -0.04 7.03 7.07 1nskR1 ASN 82 HD22 0.05 0.07 -0.02 -0.04 7.74 7.81 1nskR1 VAL 83 H -0.01 0.36 -0.42 -0.55 8.24 7.62 1nskR1 VAL 83 HA -0.46 0.13 -0.00 -0.75 4.13 3.04 1nskR1 VAL 83 HB -0.13 -0.02 -0.33 -0.04 2.12 1.59 1nskR1 VAL 83 HG13 -0.74 0.05 -0.35 -0.04 0.97 -0.11 1nskR1 VAL 83 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.76 1nskR1 VAL 84 H -0.02 0.04 -0.31 -0.55 8.24 7.40 1nskR1 VAL 84 HA -0.02 0.08 0.34 -0.75 4.13 3.77 1nskR1 VAL 84 HB 0.01 -0.06 0.01 -0.04 2.12 2.05 1nskR1 VAL 84 HG13 0.02 -0.01 -0.38 -0.04 0.97 0.56 1nskR1 VAL 84 HG23 0.02 -0.04 -0.04 -0.04 0.95 0.84 1nskR1 LYS 85 H 0.01 0.08 -0.14 -0.55 8.42 7.83 1nskR1 LYS 85 HA 0.02 0.09 0.38 -0.75 4.32 4.06 1nskR1 LYS 85 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 1nskR1 LYS 85 HB3 0.04 0.06 0.17 -0.04 1.79 2.02 1nskR1 LYS 85 HG2 0.03 0.04 -0.21 -0.04 1.46 1.28 1nskR1 LYS 85 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1nskR1 LYS 85 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1nskR1 LYS 85 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 1nskR1 LYS 85 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1nskR1 LYS 85 HE3 0.02 -0.07 0.04 -0.04 2.99 2.95 1nskR1 THR 86 H 0.05 0.51 -0.01 -0.55 8.28 8.28 1nskR1 THR 86 HA 0.05 0.05 0.38 -0.75 4.39 4.10 1nskR1 THR 86 HB 0.15 0.02 -0.02 -0.04 4.32 4.43 1nskR1 THR 86 HG23 0.11 0.02 0.01 -0.04 1.22 1.32 1nskR1 GLY 87 H -0.02 0.56 -0.27 -0.55 8.43 8.16 1nskR1 GLY 87 HA2 0.04 0.00 0.29 -0.51 4.01 3.83 1nskR1 GLY 87 HA3 0.05 0.10 0.25 -0.51 4.01 3.90 1nskR1 ARG 88 H 0.01 0.46 -0.29 -0.55 8.46 8.09 1nskR1 ARG 88 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1nskR1 ARG 88 HB2 0.01 0.12 0.13 -0.04 1.90 2.12 1nskR1 ARG 88 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 1nskR1 ARG 88 HG2 -0.01 -0.15 -0.05 -0.04 1.67 1.42 1nskR1 ARG 88 HG3 0.00 0.49 0.16 -0.04 1.67 2.28 1nskR1 ARG 88 HD2 0.02 0.02 0.11 -0.04 3.22 3.32 1nskR1 ARG 88 HD3 0.02 -0.07 0.02 -0.04 3.22 3.14 1nskR1 VAL 89 H 0.01 0.38 -0.19 -0.55 8.24 7.89 1nskR1 VAL 89 HA -0.00 -0.03 0.33 -0.75 4.13 3.67 1nskR1 VAL 89 HB 0.00 0.14 0.15 -0.04 2.12 2.37 1nskR1 VAL 89 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.82 1nskR1 VAL 89 HG23 0.01 0.06 0.03 -0.04 0.95 1.01 1nskR1 MET 90 H -0.03 0.57 -0.24 -0.55 8.47 8.22 1nskR1 MET 90 HA -0.09 0.04 0.38 -0.75 4.52 4.09 1nskR1 MET 90 HB2 -0.21 0.18 0.09 -0.04 2.15 2.17 1nskR1 MET 90 HB3 -0.33 -0.08 -0.03 -0.04 2.03 1.55 1nskR1 MET 90 HG2 -0.18 -0.01 -0.03 -0.04 2.63 2.37 1nskR1 MET 90 HG3 -0.08 0.10 -0.05 -0.04 2.56 2.49 1nskR1 MET 90 HE3 -1.05 0.04 -0.21 -0.04 2.10 0.83 1nskR1 LEU 91 H -0.00 0.34 -0.38 -0.55 8.37 7.79 1nskR1 LEU 91 HA 0.04 -0.10 0.60 -0.75 4.35 4.14 1nskR1 LEU 91 HB2 0.02 0.10 0.22 -0.04 1.64 1.95 1nskR1 LEU 91 HB3 0.03 0.06 -0.04 -0.04 1.64 1.65 1nskR1 LEU 91 HG 0.06 -0.07 -0.06 -0.04 1.64 1.53 1nskR1 LEU 91 HD13 0.19 0.05 -0.13 -0.04 0.93 1.00 1nskR1 LEU 91 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.58 1nskR1 GLY 92 H -0.00 0.45 -0.12 -0.55 8.43 8.21 1nskR1 GLY 92 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 1nskR1 GLY 92 HA3 -0.00 0.02 0.73 -0.51 4.01 4.24 1nskR1 GLU 93 H -0.00 0.04 0.02 -0.55 8.60 8.11 1nskR1 GLU 93 HA 0.01 0.04 0.28 -0.75 4.29 3.87 1nskR1 GLU 93 HB2 0.00 0.08 -0.21 -0.04 2.09 1.92 1nskR1 GLU 93 HB3 0.01 -0.14 0.03 -0.04 1.99 1.85 1nskR1 GLU 93 HG2 -0.00 0.05 -0.13 -0.04 2.34 2.22 1nskR1 GLU 93 HG3 0.00 0.05 -0.12 -0.04 2.34 2.23 1nskR1 THR 94 H 0.02 0.08 0.12 -0.55 8.28 7.95 1nskR1 THR 94 HA 0.02 0.20 0.45 -0.75 4.39 4.31 1nskR1 THR 94 HB 0.01 -0.06 0.03 -0.04 4.32 4.26 1nskR1 THR 94 HG23 0.03 0.01 0.06 -0.04 1.22 1.27 1nskR1 ASN 95 H 0.01 0.00 -0.29 -0.55 8.53 7.70 1nskR1 ASN 95 HA -0.01 0.17 0.66 -0.75 4.76 4.83 1nskR1 ASN 95 HB2 -0.00 0.03 0.03 -0.04 2.88 2.90 1nskR1 ASN 95 HB3 0.00 -0.03 0.12 -0.04 2.79 2.84 1nskR1 ASN 95 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 1nskR1 ASN 95 HD22 0.00 0.03 -0.00 -0.04 7.74 7.72 1nskR1 PRO 96 HA 0.00 0.07 0.13 -0.51 4.44 4.13 1nskR1 PRO 96 HB2 0.01 0.27 -0.44 -0.04 2.28 2.08 1nskR1 PRO 96 HB3 0.01 0.26 -0.40 -0.04 2.02 1.86 1nskR1 PRO 96 HG2 0.02 0.16 -0.57 -0.04 2.03 1.60 1nskR1 PRO 96 HG3 0.02 0.08 -0.18 -0.04 2.03 1.92 1nskR1 PRO 96 HD2 -0.00 -0.13 -0.23 -0.04 3.68 3.28 1nskR1 PRO 96 HD3 -0.00 0.51 0.11 -0.04 3.65 4.23 1nskR1 ALA 97 H 0.00 -0.08 -0.64 -0.55 8.40 7.14 1nskR1 ALA 97 HA -0.00 0.14 0.34 -0.75 4.34 4.06 1nskR1 ALA 97 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 1nskR1 ASP 98 H -0.00 0.62 -0.19 -0.55 8.40 8.29 1nskR1 ASP 98 HA -0.00 0.21 0.84 -0.75 4.63 4.93 1nskR1 ASP 98 HB2 0.00 -0.06 0.02 -0.04 2.71 2.64 1nskR1 ASP 98 HB3 -0.00 -0.03 0.10 -0.04 2.70 2.73 1nskR1 SER 99 H -0.01 0.28 -0.28 -0.55 8.46 7.91 1nskR1 SER 99 HA -0.01 -0.27 0.55 -0.75 4.49 4.00 1nskR1 SER 99 HB2 -0.01 0.24 -0.06 -0.04 3.95 4.07 1nskR1 SER 99 HB3 -0.02 -0.10 -0.02 -0.04 3.93 3.76 1nskR1 LYS 100 H -0.02 0.00 0.21 -0.55 8.42 8.06 1nskR1 LYS 100 HA -0.03 0.19 0.60 -0.75 4.32 4.33 1nskR1 LYS 100 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 1nskR1 LYS 100 HB3 -0.03 0.07 0.08 -0.04 1.79 1.87 1nskR1 LYS 100 HG2 -0.02 0.03 0.12 -0.04 1.46 1.55 1nskR1 LYS 100 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1nskR1 LYS 100 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 1nskR1 LYS 100 HD3 -0.02 0.09 -0.07 -0.04 1.68 1.65 1nskR1 LYS 100 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1nskR1 LYS 100 HE3 -0.01 0.08 0.02 -0.04 2.99 3.04 1nskR1 PRO 101 HA -0.09 0.08 0.30 -0.51 4.44 4.22 1nskR1 PRO 101 HB2 -0.05 -0.03 0.06 -0.04 2.28 2.22 1nskR1 PRO 101 HB3 -0.06 0.03 0.05 -0.04 2.02 2.00 1nskR1 PRO 101 HG2 -0.04 -0.01 0.09 -0.04 2.03 2.02 1nskR1 PRO 101 HG3 -0.05 0.15 0.09 -0.04 2.03 2.18 1nskR1 PRO 101 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 1nskR1 PRO 101 HD3 -0.03 0.24 0.23 -0.04 3.65 4.05 1nskR1 GLY 102 H -0.13 0.19 0.05 -0.55 8.43 7.99 1nskR1 GLY 102 HA2 -0.09 -0.03 0.30 -0.51 4.01 3.68 1nskR1 GLY 102 HA3 -0.07 0.18 0.78 -0.51 4.01 4.39 1nskR1 THR 103 H -0.08 0.37 -0.15 -0.55 8.28 7.87 1nskR1 THR 103 HA -0.06 0.25 0.79 -0.75 4.39 4.61 1nskR1 THR 103 HB -0.03 0.10 -0.44 -0.04 4.32 3.91 1nskR1 THR 103 HG23 -0.04 0.00 -0.07 -0.04 1.22 1.08 1nskR1 ILE 104 H 0.00 0.67 0.22 -0.55 8.25 8.59 1nskR1 ILE 104 HA 0.23 0.01 0.30 -0.75 4.18 3.97 1nskR1 ILE 104 HB 0.09 0.06 0.24 -0.04 1.89 2.24 1nskR1 ILE 104 HG12 0.18 -0.04 0.00 -0.04 1.49 1.58 1nskR1 ILE 104 HG13 0.03 0.16 0.09 -0.04 1.21 1.44 1nskR1 ILE 104 HG23 0.21 -0.02 -0.14 -0.04 0.93 0.94 1nskR1 ILE 104 HD13 0.14 -0.02 -0.05 -0.04 0.88 0.91 1nskR1 ARG 105 H 0.04 0.65 0.04 -0.55 8.46 8.65 1nskR1 ARG 105 HA 0.09 -0.04 0.25 -0.75 4.34 3.88 1nskR1 ARG 105 HB2 0.02 0.09 0.09 -0.04 1.90 2.05 1nskR1 ARG 105 HB3 0.02 -0.07 -0.10 -0.04 1.80 1.61 1nskR1 ARG 105 HG2 0.06 -0.04 -0.01 -0.04 1.67 1.64 1nskR1 ARG 105 HG3 0.05 0.03 0.03 -0.04 1.67 1.74 1nskR1 ARG 105 HD2 0.02 0.42 -0.22 -0.04 3.22 3.40 1nskR1 ARG 105 HD3 0.02 -0.14 -0.13 -0.04 3.22 2.93 1nskR1 GLY 106 H -0.04 0.05 -0.42 -0.55 8.43 7.48 1nskR1 GLY 106 HA2 -0.05 0.18 0.18 -0.51 4.01 3.82 1nskR1 GLY 106 HA3 -0.07 0.08 -0.12 -0.51 4.01 3.38 1nskR1 ASP 107 H -0.25 0.52 -0.35 -0.55 8.40 7.78 1nskR1 ASP 107 HA -0.29 0.10 0.79 -0.75 4.63 4.48 1nskR1 ASP 107 HB2 -1.28 0.10 -0.00 -0.04 2.71 1.48 1nskR1 ASP 107 HB3 -0.90 -0.07 0.01 -0.04 2.70 1.69 1nskR1 PHE 108 H -0.13 0.40 0.01 -0.55 8.34 8.07 1nskR1 PHE 108 HA 0.01 0.24 1.14 -0.75 4.62 5.25 1nskR1 PHE 108 HB2 0.01 0.01 -0.05 -0.04 3.15 3.08 1nskR1 PHE 108 HB3 0.01 -0.07 0.05 -0.04 3.06 3.02 1nskR1 PHE 108 HD2 0.01 0.05 -0.04 -0.04 7.28 7.26 1nskR1 PHE 108 HE2 -0.00 -0.02 -0.09 -0.04 7.38 7.22 1nskR1 PHE 108 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.16 1nskR1 CYS 109 H 0.05 0.65 0.13 -0.55 8.50 8.78 1nskR1 CYS 109 HA 0.07 0.14 0.87 -0.75 4.58 4.91 1nskR1 CYS 109 HB2 0.06 0.03 0.17 -0.04 2.97 3.18 1nskR1 CYS 109 HB3 0.09 -0.03 -0.18 -0.04 2.97 2.80 1nskR1 ILE 110 H 0.04 0.02 0.17 -0.55 8.25 7.93 1nskR1 ILE 110 HA 0.01 0.32 0.89 -0.75 4.18 4.65 1nskR1 ILE 110 HB 0.02 -0.10 0.10 -0.04 1.89 1.87 1nskR1 ILE 110 HG12 0.01 0.12 -0.20 -0.04 1.49 1.38 1nskR1 ILE 110 HG13 0.03 -0.04 -0.25 -0.04 1.21 0.91 1nskR1 ILE 110 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.77 1nskR1 ILE 110 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 1nskR1 GLN 111 H 0.03 0.09 0.16 -0.55 8.47 8.20 1nskR1 GLN 111 HA 0.01 0.19 0.82 -0.75 4.36 4.63 1nskR1 GLN 111 HB2 0.03 0.08 0.06 -0.04 2.15 2.28 1nskR1 GLN 111 HB3 0.04 -0.08 0.08 -0.04 2.02 2.01 1nskR1 GLN 111 HG2 0.02 -0.33 0.05 -0.04 2.40 2.10 1nskR1 GLN 111 HG3 0.02 0.10 0.07 -0.04 2.39 2.54 1nskR1 GLN 111 HE21 0.03 0.04 0.00 -0.04 6.97 7.00 1nskR1 GLN 111 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 1nskR1 VAL 112 H -0.00 0.15 0.15 -0.55 8.24 7.99 1nskR1 VAL 112 HA -0.02 0.24 0.35 -0.75 4.13 3.95 1nskR1 VAL 112 HB -0.06 -0.01 -0.05 -0.04 2.12 1.95 1nskR1 VAL 112 HG13 -0.06 0.05 -0.01 -0.04 0.97 0.91 1nskR1 VAL 112 HG23 -0.02 -0.02 0.10 -0.04 0.95 0.97 1nskR1 GLY 113 H -0.01 0.00 -0.20 -0.55 8.43 7.68 1nskR1 GLY 113 HA2 -0.13 0.08 0.42 -0.51 4.01 3.86 1nskR1 GLY 113 HA3 0.06 0.01 0.24 -0.51 4.01 3.81 1nskR1 ARG 114 H 0.05 0.07 -0.41 -0.55 8.46 7.63 1nskR1 ARG 114 HA 0.12 0.15 0.82 -0.75 4.34 4.67 1nskR1 ARG 114 HB2 0.08 -0.02 0.24 -0.04 1.90 2.16 1nskR1 ARG 114 HB3 0.12 -0.02 0.09 -0.04 1.80 1.95 1nskR1 ARG 114 HG2 0.22 -0.14 -0.26 -0.04 1.67 1.45 1nskR1 ARG 114 HG3 0.09 0.01 0.00 -0.04 1.67 1.73 1nskR1 ARG 114 HD2 0.07 0.04 -0.02 -0.04 3.22 3.26 1nskR1 ARG 114 HD3 0.21 -0.01 -0.05 -0.04 3.22 3.34 1nskR1 ASN 115 H -0.02 0.30 -0.19 -0.55 8.53 8.07 1nskR1 ASN 115 HA 0.03 0.22 0.82 -0.75 4.76 5.08 1nskR1 ASN 115 HB2 0.02 0.03 0.20 -0.04 2.88 3.09 1nskR1 ASN 115 HB3 -0.00 0.01 0.09 -0.04 2.79 2.84 1nskR1 ASN 115 HD21 0.01 -0.11 0.11 -0.04 7.03 7.01 1nskR1 ASN 115 HD22 0.01 0.25 0.22 -0.04 7.74 8.18 1nskR1 ILE 116 H 0.06 0.05 -0.53 -0.55 8.25 7.28 1nskR1 ILE 116 HA 0.06 -0.17 0.22 -0.75 4.18 3.54 1nskR1 ILE 116 HB 0.05 -0.07 -0.00 -0.04 1.89 1.83 1nskR1 ILE 116 HG12 0.09 -0.03 -0.68 -0.04 1.49 0.83 1nskR1 ILE 116 HG13 0.08 0.12 -0.23 -0.04 1.21 1.14 1nskR1 ILE 116 HG23 0.07 0.02 -0.23 -0.04 0.93 0.74 1nskR1 ILE 116 HD13 0.16 0.01 -0.28 -0.04 0.88 0.73 1nskR1 ILE 117 H 0.05 0.79 0.09 -0.55 8.25 8.62 1nskR1 ILE 117 HA 0.02 0.02 0.99 -0.75 4.18 4.46 1nskR1 ILE 117 HB 0.04 -0.01 -0.30 -0.04 1.89 1.58 1nskR1 ILE 117 HG12 -0.03 -0.02 -0.04 -0.04 1.49 1.37 1nskR1 ILE 117 HG13 -0.03 0.05 0.01 -0.04 1.21 1.20 1nskR1 ILE 117 HG23 0.05 0.04 -0.07 -0.04 0.93 0.91 1nskR1 ILE 117 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.77 1nskR1 HIS 118 H -0.01 0.60 0.39 -0.55 8.41 8.85 1nskR1 HIS 118 HA 0.02 0.18 0.86 -0.75 4.63 4.95 1nskR1 HIS 118 HB2 0.05 0.05 -0.02 -0.04 3.26 3.30 1nskR1 HIS 118 HB3 -0.06 -0.02 0.05 -0.04 3.20 3.13 1nskR1 HIS 118 HD2 0.12 -0.06 -0.24 -0.04 6.97 6.75 1nskR1 HIS 118 HE1 0.17 -0.08 -0.16 -0.04 7.75 7.63 1nskR1 GLY 119 H -0.32 0.29 0.17 -0.55 8.43 8.02 1nskR1 GLY 119 HA2 -0.40 0.29 1.02 -0.51 4.01 4.41 1nskR1 GLY 119 HA3 -0.19 0.05 0.24 -0.51 4.01 3.61 1nskR1 SER 120 H -0.10 0.24 0.23 -0.55 8.46 8.28 1nskR1 SER 120 HA 0.15 0.05 0.49 -0.75 4.49 4.42 1nskR1 SER 120 HB2 0.06 -0.03 0.15 -0.04 3.95 4.09 1nskR1 SER 120 HB3 0.10 -0.07 0.08 -0.04 3.93 4.00 1nskR1 ASP 121 H 0.11 0.10 0.22 -0.55 8.40 8.27 1nskR1 ASP 121 HA 0.04 0.23 0.62 -0.75 4.63 4.77 1nskR1 ASP 121 HB2 0.05 0.01 0.12 -0.04 2.71 2.86 1nskR1 ASP 121 HB3 0.08 0.09 0.13 -0.04 2.70 2.96 1nskR1 SER 122 H 0.05 0.11 -0.05 -0.55 8.46 8.03 1nskR1 SER 122 HA 0.03 0.21 0.47 -0.75 4.49 4.45 1nskR1 SER 122 HB2 0.03 -0.03 0.17 -0.04 3.95 4.07 1nskR1 SER 122 HB3 0.03 0.30 -0.14 -0.04 3.93 4.08 1nskR1 VAL 123 H 0.02 0.27 0.18 -0.55 8.24 8.16 1nskR1 VAL 123 HA 0.03 0.12 0.52 -0.75 4.13 4.05 1nskR1 VAL 123 HB 0.02 0.08 0.07 -0.04 2.12 2.24 1nskR1 VAL 123 HG13 0.02 0.03 0.13 -0.04 0.97 1.10 1nskR1 VAL 123 HG23 0.02 0.02 0.12 -0.04 0.95 1.06 1nskR1 LYS 124 H 0.02 0.10 -0.12 -0.55 8.42 7.87 1nskR1 LYS 124 HA 0.02 0.14 0.40 -0.75 4.32 4.13 1nskR1 LYS 124 HB2 0.02 -0.00 0.10 -0.04 1.87 1.95 1nskR1 LYS 124 HB3 0.02 0.01 -0.00 -0.04 1.79 1.78 1nskR1 LYS 124 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1nskR1 LYS 124 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1nskR1 LYS 124 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1nskR1 LYS 124 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 1nskR1 LYS 124 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1nskR1 LYS 124 HE3 0.01 -0.08 0.03 -0.04 2.99 2.91 1nskR1 SER 125 H 0.03 0.02 -0.23 -0.55 8.46 7.74 1nskR1 SER 125 HA 0.02 0.15 0.50 -0.75 4.49 4.40 1nskR1 SER 125 HB2 0.07 -0.10 0.13 -0.04 3.95 4.01 1nskR1 SER 125 HB3 0.05 0.09 0.10 -0.04 3.93 4.13 1nskR1 ALA 126 H 0.06 0.50 -0.15 -0.55 8.40 8.27 1nskR1 ALA 126 HA 0.14 -0.05 0.47 -0.75 4.34 4.14 1nskR1 ALA 126 HB3 0.07 0.05 0.21 -0.04 1.41 1.70 1nskR1 GLU 127 H 0.05 0.56 -0.04 -0.55 8.60 8.63 1nskR1 GLU 127 HA 0.06 0.01 0.29 -0.75 4.29 3.90 1nskR1 GLU 127 HB2 0.03 0.07 0.12 -0.04 2.09 2.27 1nskR1 GLU 127 HB3 0.03 0.01 0.02 -0.04 1.99 2.01 1nskR1 GLU 127 HG2 0.03 0.10 0.11 -0.04 2.34 2.55 1nskR1 GLU 127 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 1nskR1 LYS 128 H 0.03 0.30 -0.37 -0.55 8.42 7.83 1nskR1 LYS 128 HA 0.01 0.03 0.39 -0.75 4.32 4.01 1nskR1 LYS 128 HB2 0.00 0.08 0.25 -0.04 1.87 2.16 1nskR1 LYS 128 HB3 -0.02 0.00 0.02 -0.04 1.79 1.75 1nskR1 LYS 128 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.44 1nskR1 LYS 128 HG3 0.01 0.15 0.11 -0.04 1.46 1.68 1nskR1 LYS 128 HD2 -0.00 -0.08 -0.03 -0.04 1.69 1.53 1nskR1 LYS 128 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 1nskR1 LYS 128 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1nskR1 LYS 128 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1nskR1 GLU 129 H 0.03 0.68 0.03 -0.55 8.60 8.79 1nskR1 GLU 129 HA 0.04 0.02 0.36 -0.75 4.29 3.96 1nskR1 GLU 129 HB2 0.07 0.06 0.19 -0.04 2.09 2.36 1nskR1 GLU 129 HB3 -0.47 -0.04 -0.04 -0.04 1.99 1.40 1nskR1 GLU 129 HG2 -0.08 0.02 0.04 -0.04 2.34 2.28 1nskR1 GLU 129 HG3 -0.01 0.09 0.12 -0.04 2.34 2.51 1nskR1 ILE 130 H 0.10 0.70 -0.13 -0.55 8.25 8.36 1nskR1 ILE 130 HA 0.36 -0.01 0.32 -0.75 4.18 4.09 1nskR1 ILE 130 HB 0.11 0.10 0.03 -0.04 1.89 2.09 1nskR1 ILE 130 HG12 0.24 -0.04 -0.17 -0.04 1.49 1.47 1nskR1 ILE 130 HG13 0.18 0.36 -0.06 -0.04 1.21 1.64 1nskR1 ILE 130 HG23 0.14 -0.01 -0.18 -0.04 0.93 0.83 1nskR1 ILE 130 HD13 0.08 -0.05 -0.31 -0.04 0.88 0.55 1nskR1 SER 131 H 0.09 0.48 -0.22 -0.55 8.46 8.26 1nskR1 SER 131 HA 0.10 0.09 0.40 -0.75 4.49 4.33 1nskR1 SER 131 HB2 0.03 0.12 0.17 -0.04 3.95 4.23 1nskR1 SER 131 HB3 0.03 -0.07 0.05 -0.04 3.93 3.90 1nskR1 LEU 132 H 0.05 0.49 -0.06 -0.55 8.37 8.30 1nskR1 LEU 132 HA -0.03 0.01 0.39 -0.75 4.35 3.96 1nskR1 LEU 132 HB2 -0.06 0.00 0.04 -0.04 1.64 1.58 1nskR1 LEU 132 HB3 -0.02 0.03 0.07 -0.04 1.64 1.68 1nskR1 LEU 132 HG -0.20 -0.03 -0.12 -0.04 1.64 1.25 1nskR1 LEU 132 HD13 -0.83 0.01 -0.16 -0.04 0.93 -0.09 1nskR1 LEU 132 HD23 -0.14 -0.01 0.05 -0.04 0.89 0.75 1nskR1 TRP 133 H 0.20 0.49 -0.24 -0.55 7.97 7.87 1nskR1 TRP 133 HA -0.04 0.11 0.80 -0.75 4.62 4.73 1nskR1 TRP 133 HB2 -0.40 0.09 -0.00 -0.04 3.23 2.87 1nskR1 TRP 133 HB3 -0.50 -0.10 -0.08 -0.04 3.23 2.51 1nskR1 TRP 133 HD1 -0.53 0.18 0.01 -0.04 7.22 6.84 1nskR1 TRP 133 HE1 0.03 -0.03 -0.08 -0.04 10.20 10.07 1nskR1 TRP 133 HE3 -0.04 0.01 -0.05 -0.04 7.59 7.46 1nskR1 TRP 133 HZ2 -0.46 -0.00 -0.11 -0.04 7.44 6.83 1nskR1 TRP 133 HZ3 0.04 -0.02 -0.09 -0.04 7.13 7.02 1nskR1 TRP 133 HH2 -0.01 0.02 -0.07 -0.04 7.19 7.10 1nskR1 PHE 134 H 0.25 0.70 -0.01 -0.55 8.34 8.73 1nskR1 PHE 134 HA 0.12 0.13 0.97 -0.75 4.62 5.09 1nskR1 PHE 134 HB2 0.12 0.11 -0.06 -0.04 3.15 3.27 1nskR1 PHE 134 HB3 0.09 -0.03 -0.10 -0.04 3.06 2.98 1nskR1 PHE 134 HD2 0.18 0.02 -0.11 -0.04 7.28 7.32 1nskR1 PHE 134 HE2 0.34 -0.02 -0.28 -0.04 7.38 7.38 1nskR1 PHE 134 HZ 0.12 0.07 -1.01 -0.04 7.32 6.47 1nskR1 LYS 135 H 0.21 0.10 0.11 -0.55 8.42 8.29 1nskR1 LYS 135 HA 0.07 0.24 0.67 -0.75 4.32 4.55 1nskR1 LYS 135 HB2 0.08 -0.07 0.06 -0.04 1.87 1.90 1nskR1 LYS 135 HB3 0.05 -0.02 0.05 -0.04 1.79 1.82 1nskR1 LYS 135 HG2 0.02 0.09 -0.06 -0.04 1.46 1.47 1nskR1 LYS 135 HG3 0.04 0.02 -0.05 -0.04 1.46 1.42 1nskR1 LYS 135 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1nskR1 LYS 135 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1nskR1 LYS 135 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 1nskR1 LYS 135 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 1nskR1 PRO 136 HA 0.05 0.08 0.34 -0.51 4.44 4.41 1nskR1 PRO 136 HB2 0.02 0.05 0.02 -0.04 2.28 2.33 1nskR1 PRO 136 HB3 0.03 0.05 0.11 -0.04 2.02 2.18 1nskR1 PRO 136 HG2 0.03 -0.05 0.08 -0.04 2.03 2.04 1nskR1 PRO 136 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 1nskR1 PRO 136 HD2 0.04 0.07 0.20 -0.04 3.68 3.95 1nskR1 PRO 136 HD3 0.04 0.22 0.22 -0.04 3.65 4.09 1nskR1 GLU 137 H 0.04 0.09 -0.30 -0.55 8.60 7.88 1nskR1 GLU 137 HA 0.02 0.14 0.33 -0.75 4.29 4.03 1nskR1 GLU 137 HB2 0.02 -0.04 0.05 -0.04 2.09 2.09 1nskR1 GLU 137 HB3 0.03 0.01 -0.03 -0.04 1.99 1.96 1nskR1 GLU 137 HG2 0.02 0.03 0.11 -0.04 2.34 2.45 1nskR1 GLU 137 HG3 0.02 0.02 0.07 -0.04 2.34 2.40 1nskR1 GLU 138 H 0.07 0.60 -0.54 -0.55 8.60 8.18 1nskR1 GLU 138 HA 0.05 0.13 0.68 -0.75 4.29 4.40 1nskR1 GLU 138 HB2 0.22 0.12 0.06 -0.04 2.09 2.44 1nskR1 GLU 138 HB3 0.20 -0.05 0.07 -0.04 1.99 2.16 1nskR1 GLU 138 HG2 0.10 0.04 -0.05 -0.04 2.34 2.39 1nskR1 GLU 138 HG3 0.10 -0.09 -0.07 -0.04 2.34 2.24 1nskR1 LEU 139 H 0.01 0.34 -0.16 -0.55 8.37 8.02 1nskR1 LEU 139 HA -0.12 0.07 0.55 -0.75 4.35 4.09 1nskR1 LEU 139 HB2 -0.02 0.07 0.15 -0.04 1.64 1.80 1nskR1 LEU 139 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.46 1nskR1 LEU 139 HG 0.01 0.04 -0.08 -0.04 1.64 1.56 1nskR1 LEU 139 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.73 1nskR1 LEU 139 HD23 -0.20 -0.03 -0.28 -0.04 0.89 0.34 1nskR1 VAL 140 H -0.04 0.61 0.33 -0.55 8.24 8.59 1nskR1 VAL 140 HA 0.03 0.04 0.54 -0.75 4.13 3.98 1nskR1 VAL 140 HB 0.12 0.06 0.12 -0.04 2.12 2.37 1nskR1 VAL 140 HG13 0.07 -0.03 -0.10 -0.04 0.97 0.86 1nskR1 VAL 140 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 1nskR1 ASP 141 H 0.06 0.17 0.15 -0.55 8.40 8.23 1nskR1 ASP 141 HA -0.03 0.15 0.96 -0.75 4.63 4.95 1nskR1 ASP 141 HB2 0.01 -0.03 0.18 -0.04 2.71 2.84 1nskR1 ASP 141 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.65 1nskR1 TYR 142 H -0.25 0.29 0.16 -0.55 8.29 7.94 1nskR1 TYR 142 HA -0.02 0.15 0.65 -0.75 4.56 4.60 1nskR1 TYR 142 HB2 -0.01 -0.06 0.10 -0.04 3.06 3.05 1nskR1 TYR 142 HB3 -0.02 0.07 -0.18 -0.04 2.98 2.82 1nskR1 TYR 142 HD2 -0.01 -0.04 -0.35 -0.04 7.15 6.71 1nskR1 TYR 142 HE2 -0.03 0.10 -0.04 -0.04 6.85 6.84 1nskR1 LYS 143 H 0.17 0.23 0.10 -0.55 8.42 8.36 1nskR1 LYS 143 HA -0.13 0.16 0.95 -0.75 4.32 4.54 1nskR1 LYS 143 HB2 -0.07 0.04 -0.11 -0.04 1.87 1.69 1nskR1 LYS 143 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 1nskR1 LYS 143 HG2 0.00 0.09 -0.23 -0.04 1.46 1.27 1nskR1 LYS 143 HG3 -0.19 -0.03 0.06 -0.04 1.46 1.26 1nskR1 LYS 143 HD2 -0.17 0.01 -0.03 -0.04 1.69 1.46 1nskR1 LYS 143 HD3 -0.05 -0.00 -0.04 -0.04 1.68 1.54 1nskR1 LYS 143 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1nskR1 LYS 143 HE3 -0.45 -0.02 -0.03 -0.04 2.99 2.45 1nskR1 SER 144 H 0.02 0.17 0.08 -0.55 8.46 8.18 1nskR1 SER 144 HA 0.21 0.07 0.47 -0.75 4.49 4.49 1nskR1 SER 144 HB2 0.18 -0.09 -0.05 -0.04 3.95 3.94 1nskR1 SER 144 HB3 0.19 0.10 0.05 -0.04 3.93 4.22 1nskR1 CYS 145 H 0.14 0.19 0.20 -0.55 8.50 8.48 1nskR1 CYS 145 HA 0.12 0.12 0.36 -0.75 4.58 4.43 1nskR1 CYS 145 HB2 0.11 0.03 0.12 -0.04 2.97 3.19 1nskR1 CYS 145 HB3 0.10 0.05 0.16 -0.04 2.97 3.23 1nskR1 ALA 146 H 0.16 0.07 -0.39 -0.55 8.40 7.69 1nskR1 ALA 146 HA 0.36 0.21 0.78 -0.75 4.34 4.94 1nskR1 ALA 146 HB3 0.15 0.04 0.02 -0.04 1.41 1.58 1nskR1 HIS 147 H 0.22 0.58 -0.30 -0.55 8.41 8.37 1nskR1 HIS 147 HA 0.11 0.09 0.34 -0.75 4.63 4.41 1nskR1 HIS 147 HB2 0.09 0.01 0.15 -0.04 3.26 3.48 1nskR1 HIS 147 HB3 0.06 0.03 0.07 -0.04 3.20 3.32 1nskR1 HIS 147 HD2 0.23 0.01 0.05 -0.04 6.97 7.21 1nskR1 HIS 147 HE1 0.03 0.03 -0.04 -0.04 7.75 7.73 1nskR1 ASP 148 H 0.03 0.20 -0.20 -0.55 8.40 7.89 1nskR1 ASP 148 HA -0.13 0.09 0.58 -0.75 4.63 4.41 1nskR1 ASP 148 HB2 -0.37 0.04 0.01 -0.04 2.71 2.35 1nskR1 ASP 148 HB3 -0.34 0.05 0.09 -0.04 2.70 2.46 1nskR1 TRP 149 H 0.05 0.32 -0.48 -0.55 7.97 7.31 1nskR1 TRP 149 HA -0.05 0.15 0.70 -0.75 4.62 4.67 1nskR1 TRP 149 HB2 -0.04 0.10 0.08 -0.04 3.23 3.33 1nskR1 TRP 149 HB3 -0.05 0.02 0.07 -0.04 3.23 3.23 1nskR1 TRP 149 HD1 0.01 -0.02 0.03 -0.04 7.22 7.20 1nskR1 TRP 149 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 1nskR1 TRP 149 HE3 -0.03 0.04 0.06 -0.04 7.59 7.62 1nskR1 TRP 149 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.37 1nskR1 TRP 149 HZ3 -0.01 0.00 0.00 -0.04 7.13 7.08 1nskR1 TRP 149 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 1nskR1 VAL 150 H -0.11 0.14 -0.20 -0.55 8.24 7.52 1nskR1 VAL 150 HA -0.19 0.19 0.80 -0.75 4.13 4.18 1nskR1 VAL 150 HB -0.62 -0.00 0.11 -0.04 2.12 1.56 1nskR1 VAL 150 HG13 -0.68 0.02 0.03 -0.04 0.97 0.31 1nskR1 VAL 150 HG23 -0.08 0.08 -0.03 -0.04 0.95 0.88 1nskR1 TYR 151 H -0.28 0.30 -0.03 -0.55 8.29 7.73 1nskR1 TYR 151 HA -0.08 0.22 0.65 -0.75 4.56 4.60 1nskR1 TYR 151 HB2 -0.39 0.05 0.08 -0.04 3.06 2.76 1nskR1 TYR 151 HB3 -0.10 -0.03 0.05 -0.04 2.98 2.86 1nskR1 TYR 151 HD2 -0.50 0.05 0.02 -0.04 7.15 6.68 1nskR1 TYR 151 HE2 0.06 0.00 0.02 -0.04 6.85 6.90