============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 9 0.840 37.689 29.253 7.833 -99.200 -91.000 HIS 11 0.900 35.191 24.725 3.777 -99.200 -91.000 PHE 17 1.000 26.752 29.995 2.958 -99.200 -91.000 TYR 42 0.840 40.528 21.655 7.529 -99.200 -91.000 PHE 46 1.000 45.244 22.873 16.778 -99.200 -91.000 PHE 65 1.000 50.345 10.377 27.552 -99.200 -91.000 TYR 67 0.840 46.080 14.678 25.888 -99.200 -91.000 HIS 72 0.900 45.206 19.504 36.629 -99.200 -91.000 TYR 75 0.840 47.155 25.899 32.326 -99.200 -91.000 PHE 99 1.000 34.569 27.271 19.271 -99.200 -91.000 PHE 101 1.000 31.065 23.755 13.761 -99.200 -91.000 TYR 104 0.840 33.703 17.735 7.687 -99.200 -91.000 TRP 105 1.040 30.671 11.515 9.441 -99.200 -91.000 TRP6 105 1.020 28.886 10.550 8.225 -99.200 -91.000 PHE 106 1.000 22.971 14.296 12.927 -99.200 -91.000 TRP 115 1.040 41.452 25.393 18.869 -99.200 -91.000 TRP6 115 1.020 39.908 26.166 20.483 -99.200 -91.000 PHE 124 1.000 43.045 28.178 28.684 -99.200 -91.000 PHE 126 1.000 38.385 20.559 32.880 -99.200 -91.000 PHE 131 1.000 32.408 20.133 37.599 -99.200 -91.000 TYR 132 0.840 28.394 20.979 33.250 -99.200 -91.000 TYR 155 0.840 20.128 18.734 10.419 -99.200 -91.000 TYR 166 0.840 16.226 16.302 19.135 -99.200 -91.000 PHE 167 1.000 23.243 19.835 14.633 -99.200 -91.000 TRP 169 1.040 23.673 16.977 25.559 -99.200 -91.000 TRP6 169 1.020 22.762 18.403 27.214 -99.200 -91.000 HIS 173 0.900 25.181 20.571 29.679 -99.200 -91.000 HIS 177 0.900 26.356 25.191 31.274 -99.200 -91.000 PHE 178 1.000 33.434 19.910 32.442 -99.200 -91.000 PHE 181 1.000 34.115 29.536 26.074 -99.200 -91.000 PHE 190 1.000 19.056 24.458 9.565 -99.200 -91.000 TRP 207 1.040 28.070 35.068 10.355 -99.200 -91.000 TRP6 207 1.020 27.677 34.749 12.667 -99.200 -91.000 TRP 215 1.040 29.971 43.155 20.473 -99.200 -91.000 TRP6 215 1.020 31.365 41.535 21.488 -99.200 -91.000 HIS 225 0.900 12.388 23.410 28.450 -99.200 -91.000 TRP 226 1.040 17.834 26.741 24.190 -99.200 -91.000 TRP6 226 1.020 19.255 25.962 22.464 -99.200 -91.000 HIS 227 0.900 21.298 22.084 24.318 -99.200 -91.000 PHE 228 1.000 18.719 16.927 24.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg0B1 ALA 1 HA -0.07 -0.09 0.24 -0.75 4.34 3.66 1sg0B1 ALA 1 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 1sg0B1 GLY 2 H -0.10 0.02 0.10 -0.55 8.43 7.91 1sg0B1 GLY 2 HA2 -0.19 0.19 0.70 -0.51 4.01 4.20 1sg0B1 GLY 2 HA3 -0.12 -0.01 0.35 -0.51 4.01 3.72 1sg0B1 LYS 3 H -0.23 0.22 0.22 -0.55 8.42 8.07 1sg0B1 LYS 3 HA -0.22 0.21 0.88 -0.75 4.32 4.43 1sg0B1 LYS 3 HB2 -0.91 -0.04 0.02 -0.04 1.87 0.89 1sg0B1 LYS 3 HB3 -0.68 0.00 0.01 -0.04 1.79 1.09 1sg0B1 LYS 3 HG2 -0.75 0.04 -0.42 -0.04 1.46 0.29 1sg0B1 LYS 3 HG3 -1.91 -0.02 -0.07 -0.04 1.46 -0.59 1sg0B1 LYS 3 HD2 -0.28 -0.05 0.08 -0.04 1.69 1.40 1sg0B1 LYS 3 HD3 -0.26 0.17 0.22 -0.04 1.68 1.76 1sg0B1 LYS 3 HE2 -0.12 -0.01 0.02 -0.04 2.99 2.85 1sg0B1 LYS 3 HE3 -0.26 0.04 -0.09 -0.04 2.99 2.64 1sg0B1 LYS 4 H -0.01 0.22 0.27 -0.55 8.42 8.35 1sg0B1 LYS 4 HA 0.04 0.24 1.10 -0.75 4.32 4.94 1sg0B1 LYS 4 HB2 0.05 0.13 0.20 -0.04 1.87 2.21 1sg0B1 LYS 4 HB3 0.06 0.00 -0.07 -0.04 1.79 1.74 1sg0B1 LYS 4 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.35 1sg0B1 LYS 4 HG3 -0.00 -0.02 -0.12 -0.04 1.46 1.27 1sg0B1 LYS 4 HD2 0.03 0.30 -0.04 -0.04 1.69 1.95 1sg0B1 LYS 4 HD3 0.04 -0.06 -0.11 -0.04 1.68 1.50 1sg0B1 LYS 4 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.91 1sg0B1 LYS 4 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.85 1sg0B1 VAL 5 H 0.08 0.79 0.41 -0.55 8.24 8.98 1sg0B1 VAL 5 HA 0.14 0.28 1.18 -0.75 4.13 4.97 1sg0B1 VAL 5 HB 0.08 -0.04 0.06 -0.04 2.12 2.18 1sg0B1 VAL 5 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 1sg0B1 VAL 5 HG23 0.33 0.00 -0.24 -0.04 0.95 1.00 1sg0B1 LEU 6 H 0.03 0.71 0.43 -0.55 8.37 9.00 1sg0B1 LEU 6 HA 0.01 0.22 1.03 -0.75 4.35 4.85 1sg0B1 LEU 6 HB2 0.07 0.10 -0.05 -0.04 1.64 1.72 1sg0B1 LEU 6 HB3 0.02 0.03 0.14 -0.04 1.64 1.79 1sg0B1 LEU 6 HG -0.14 -0.10 -0.47 -0.04 1.64 0.89 1sg0B1 LEU 6 HD13 0.02 0.02 -0.15 -0.04 0.93 0.78 1sg0B1 LEU 6 HD23 0.17 -0.01 -0.21 -0.04 0.89 0.81 1sg0B1 ILE 7 H -0.05 0.72 0.38 -0.55 8.25 8.75 1sg0B1 ILE 7 HA -0.15 0.28 1.09 -0.75 4.18 4.64 1sg0B1 ILE 7 HB -0.04 -0.08 0.18 -0.04 1.89 1.90 1sg0B1 ILE 7 HG12 -0.01 0.02 -0.12 -0.04 1.49 1.34 1sg0B1 ILE 7 HG13 -0.03 0.04 -0.22 -0.04 1.21 0.96 1sg0B1 ILE 7 HG23 0.00 -0.03 -0.20 -0.04 0.93 0.67 1sg0B1 ILE 7 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.67 1sg0B1 VAL 8 H -0.42 0.77 0.32 -0.55 8.24 8.36 1sg0B1 VAL 8 HA -0.31 0.08 0.91 -0.75 4.13 4.06 1sg0B1 VAL 8 HB -0.70 -0.04 0.21 -0.04 2.12 1.55 1sg0B1 VAL 8 HG13 -1.00 -0.01 -0.05 -0.04 0.97 -0.13 1sg0B1 VAL 8 HG23 -1.01 0.03 -0.09 -0.04 0.95 -0.16 1sg0B1 TYR 9 H 0.01 0.65 0.31 -0.55 8.29 8.71 1sg0B1 TYR 9 HA -0.02 0.23 0.96 -0.75 4.56 4.97 1sg0B1 TYR 9 HB2 -0.03 0.04 -0.09 -0.04 3.06 2.95 1sg0B1 TYR 9 HB3 -0.03 0.02 0.07 -0.04 2.98 3.00 1sg0B1 TYR 9 HD2 0.04 0.00 -0.04 -0.04 7.15 7.10 1sg0B1 TYR 9 HE2 0.05 -0.02 -0.31 -0.04 6.85 6.53 1sg0B1 ALA 10 H -0.16 0.70 0.29 -0.55 8.40 8.69 1sg0B1 ALA 10 HA -0.24 0.05 1.05 -0.75 4.34 4.45 1sg0B1 ALA 10 HB3 -0.16 0.01 0.08 -0.04 1.41 1.30 1sg0B1 HIS 11 H -0.52 0.30 0.02 -0.55 8.41 7.67 1sg0B1 HIS 11 HA -0.08 0.15 0.70 -0.75 4.63 4.64 1sg0B1 HIS 11 HB2 -0.21 0.07 -0.20 -0.04 3.26 2.88 1sg0B1 HIS 11 HB3 -0.15 0.04 -0.10 -0.04 3.20 2.95 1sg0B1 HIS 11 HD2 0.01 0.06 0.06 -0.04 6.97 7.06 1sg0B1 HIS 11 HE1 0.00 0.08 0.07 -0.04 7.75 7.86 1sg0B1 GLN 12 H -0.58 0.16 0.13 -0.55 8.47 7.64 1sg0B1 GLN 12 HA -0.25 0.13 0.51 -0.75 4.36 3.99 1sg0B1 GLN 12 HB2 -0.23 0.00 0.04 -0.04 2.15 1.92 1sg0B1 GLN 12 HB3 -0.26 0.08 0.09 -0.04 2.02 1.89 1sg0B1 GLN 12 HG2 -0.58 0.08 0.02 -0.04 2.40 1.88 1sg0B1 GLN 12 HG3 -2.02 -0.04 -0.03 -0.04 2.39 0.26 1sg0B1 GLN 12 HE21 -0.04 0.02 0.04 -0.04 6.97 6.95 1sg0B1 GLN 12 HE22 -0.24 0.03 0.01 -0.04 7.69 7.46 1sg0B1 GLU 13 H 0.72 -0.01 -0.17 -0.55 8.60 8.60 1sg0B1 GLU 13 HA 0.09 0.37 1.00 -0.75 4.29 5.00 1sg0B1 GLU 13 HB2 0.11 0.09 -0.07 -0.04 2.09 2.19 1sg0B1 GLU 13 HB3 0.20 -0.10 0.11 -0.04 1.99 2.17 1sg0B1 GLU 13 HG2 0.06 0.08 -0.08 -0.04 2.34 2.35 1sg0B1 GLU 13 HG3 0.03 -0.24 -0.25 -0.04 2.34 1.83 1sg0B1 PRO 14 HA 0.09 0.07 0.38 -0.51 4.44 4.46 1sg0B1 PRO 14 HB2 0.03 0.04 0.02 -0.04 2.28 2.33 1sg0B1 PRO 14 HB3 0.03 0.08 0.07 -0.04 2.02 2.15 1sg0B1 PRO 14 HG2 0.06 0.09 0.07 -0.04 2.03 2.21 1sg0B1 PRO 14 HG3 0.10 0.06 0.03 -0.04 2.03 2.18 1sg0B1 PRO 14 HD2 0.06 0.09 0.22 -0.04 3.68 4.00 1sg0B1 PRO 14 HD3 0.09 0.35 0.24 -0.04 3.65 4.29 1sg0B1 LYS 15 H 0.03 0.09 -0.28 -0.55 8.42 7.70 1sg0B1 LYS 15 HA -0.00 0.20 0.54 -0.75 4.32 4.30 1sg0B1 LYS 15 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.78 1sg0B1 LYS 15 HB3 0.01 0.03 0.10 -0.04 1.79 1.90 1sg0B1 LYS 15 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 1sg0B1 LYS 15 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 1sg0B1 LYS 15 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1sg0B1 LYS 15 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1sg0B1 LYS 15 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1sg0B1 LYS 15 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1sg0B1 SER 16 H -0.06 0.38 -0.50 -0.55 8.46 7.73 1sg0B1 SER 16 HA -0.03 0.16 0.43 -0.75 4.49 4.30 1sg0B1 SER 16 HB2 -0.42 -0.10 0.17 -0.04 3.95 3.56 1sg0B1 SER 16 HB3 -0.31 0.03 0.12 -0.04 3.93 3.73 1sg0B1 PHE 17 H 0.10 0.16 0.15 -0.55 8.34 8.19 1sg0B1 PHE 17 HA -0.04 0.18 0.42 -0.75 4.62 4.42 1sg0B1 PHE 17 HB2 -0.04 0.05 0.11 -0.04 3.15 3.23 1sg0B1 PHE 17 HB3 -0.06 -0.04 0.06 -0.04 3.06 2.98 1sg0B1 PHE 17 HD2 -0.05 0.00 -0.07 -0.04 7.28 7.12 1sg0B1 PHE 17 HE2 -0.05 0.05 -0.04 -0.04 7.38 7.29 1sg0B1 PHE 17 HZ -0.02 0.01 -0.02 -0.04 7.32 7.24 1sg0B1 ASN 18 H -0.06 0.04 -0.12 -0.55 8.53 7.84 1sg0B1 ASN 18 HA -0.05 0.14 0.32 -0.75 4.76 4.41 1sg0B1 ASN 18 HB2 -0.17 -0.09 0.02 -0.04 2.88 2.60 1sg0B1 ASN 18 HB3 0.21 0.07 -0.21 -0.04 2.79 2.81 1sg0B1 ASN 18 HD21 0.10 0.02 -0.11 -0.04 7.03 7.00 1sg0B1 ASN 18 HD22 0.17 -0.09 0.01 -0.04 7.74 7.79 1sg0B1 GLY 19 H -0.10 0.00 -0.44 -0.55 8.43 7.35 1sg0B1 GLY 19 HA2 -0.06 0.00 0.35 -0.51 4.01 3.79 1sg0B1 GLY 19 HA3 -0.01 0.26 0.23 -0.51 4.01 3.98 1sg0B1 SER 20 H -0.12 0.40 -0.37 -0.55 8.46 7.82 1sg0B1 SER 20 HA -0.09 0.06 0.44 -0.75 4.49 4.15 1sg0B1 SER 20 HB2 -0.30 0.07 0.12 -0.04 3.95 3.80 1sg0B1 SER 20 HB3 -0.15 -0.04 -0.01 -0.04 3.93 3.70 1sg0B1 LEU 21 H -0.23 0.46 -0.17 -0.55 8.37 7.87 1sg0B1 LEU 21 HA 0.06 0.05 0.43 -0.75 4.35 4.13 1sg0B1 LEU 21 HB2 -0.18 0.05 0.09 -0.04 1.64 1.56 1sg0B1 LEU 21 HB3 -0.27 0.00 -0.04 -0.04 1.64 1.29 1sg0B1 LEU 21 HG -0.77 0.14 -0.01 -0.04 1.64 0.97 1sg0B1 LEU 21 HD13 -0.30 -0.03 -0.15 -0.04 0.93 0.41 1sg0B1 LEU 21 HD23 -0.30 -0.01 -0.06 -0.04 0.89 0.48 1sg0B1 LYS 22 H -0.07 0.49 -0.25 -0.55 8.42 8.04 1sg0B1 LYS 22 HA 0.03 0.05 0.40 -0.75 4.32 4.05 1sg0B1 LYS 22 HB2 -0.21 -0.02 0.03 -0.04 1.87 1.63 1sg0B1 LYS 22 HB3 -0.41 0.12 0.12 -0.04 1.79 1.58 1sg0B1 LYS 22 HG2 -0.18 -0.01 -0.04 -0.04 1.46 1.19 1sg0B1 LYS 22 HG3 -0.68 -0.07 -0.07 -0.04 1.46 0.59 1sg0B1 LYS 22 HD2 -0.23 0.05 -0.54 -0.04 1.69 0.93 1sg0B1 LYS 22 HD3 -0.25 -0.01 -0.14 -0.04 1.68 1.24 1sg0B1 LYS 22 HE2 -1.00 -0.08 -0.07 -0.04 2.99 1.80 1sg0B1 LYS 22 HE3 -0.60 0.08 -0.00 -0.04 2.99 2.42 1sg0B1 ASN 23 H -0.11 0.56 -0.14 -0.55 8.53 8.29 1sg0B1 ASN 23 HA -0.09 0.02 0.40 -0.75 4.76 4.34 1sg0B1 ASN 23 HB2 -0.07 0.08 0.15 -0.04 2.88 2.99 1sg0B1 ASN 23 HB3 -0.06 -0.04 0.00 -0.04 2.79 2.66 1sg0B1 ASN 23 HD21 -0.07 -0.06 -0.03 -0.04 7.03 6.83 1sg0B1 ASN 23 HD22 -0.06 -0.03 -0.07 -0.04 7.74 7.53 1sg0B1 VAL 24 H -0.03 0.57 -0.21 -0.55 8.24 8.02 1sg0B1 VAL 24 HA -0.06 0.01 0.41 -0.75 4.13 3.73 1sg0B1 VAL 24 HB 0.08 0.09 0.13 -0.04 2.12 2.38 1sg0B1 VAL 24 HG13 -0.12 0.01 -0.12 -0.04 0.97 0.70 1sg0B1 VAL 24 HG23 -0.03 0.03 0.02 -0.04 0.95 0.94 1sg0B1 ALA 25 H 0.00 0.40 -0.38 -0.55 8.40 7.87 1sg0B1 ALA 25 HA -0.34 0.03 0.39 -0.75 4.34 3.68 1sg0B1 ALA 25 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1sg0B1 VAL 26 H -0.06 0.48 -0.14 -0.55 8.24 7.97 1sg0B1 VAL 26 HA -0.04 0.03 0.34 -0.75 4.13 3.71 1sg0B1 VAL 26 HB -0.06 0.07 0.14 -0.04 2.12 2.23 1sg0B1 VAL 26 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1sg0B1 VAL 26 HG23 -0.06 0.04 -0.04 -0.04 0.95 0.85 1sg0B1 ASP 27 H -0.06 0.65 -0.14 -0.55 8.40 8.29 1sg0B1 ASP 27 HA -0.04 0.02 0.35 -0.75 4.63 4.20 1sg0B1 ASP 27 HB2 -0.06 0.06 0.15 -0.04 2.71 2.82 1sg0B1 ASP 27 HB3 -0.05 -0.04 -0.02 -0.04 2.70 2.56 1sg0B1 GLU 28 H -0.11 0.61 -0.09 -0.55 8.60 8.46 1sg0B1 GLU 28 HA -0.07 0.02 0.46 -0.75 4.29 3.95 1sg0B1 GLU 28 HB2 -0.15 -0.05 0.11 -0.04 2.09 1.96 1sg0B1 GLU 28 HB3 -0.21 0.05 0.14 -0.04 1.99 1.92 1sg0B1 GLU 28 HG2 -0.19 0.12 -0.04 -0.04 2.34 2.18 1sg0B1 GLU 28 HG3 -0.15 0.04 -0.33 -0.04 2.34 1.86 1sg0B1 LEU 29 H -0.09 0.62 -0.07 -0.55 8.37 8.28 1sg0B1 LEU 29 HA 0.04 0.06 0.41 -0.75 4.35 4.11 1sg0B1 LEU 29 HB2 -0.02 0.09 0.05 -0.04 1.64 1.72 1sg0B1 LEU 29 HB3 0.07 -0.04 -0.07 -0.04 1.64 1.57 1sg0B1 LEU 29 HG -0.16 -0.00 0.05 -0.04 1.64 1.49 1sg0B1 LEU 29 HD13 -0.07 -0.03 -0.12 -0.04 0.93 0.67 1sg0B1 LEU 29 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1sg0B1 SER 30 H -0.03 0.52 -0.29 -0.55 8.46 8.12 1sg0B1 SER 30 HA -0.00 0.15 0.43 -0.75 4.49 4.32 1sg0B1 SER 30 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 1sg0B1 SER 30 HB3 -0.02 0.06 0.15 -0.04 3.93 4.08 1sg0B1 ARG 31 H -0.02 0.51 -0.15 -0.55 8.46 8.24 1sg0B1 ARG 31 HA -0.01 -0.02 0.41 -0.75 4.34 3.96 1sg0B1 ARG 31 HB2 -0.02 -0.05 0.13 -0.04 1.90 1.92 1sg0B1 ARG 31 HB3 -0.03 0.13 0.21 -0.04 1.80 2.08 1sg0B1 ARG 31 HG2 -0.01 0.06 -0.30 -0.04 1.67 1.37 1sg0B1 ARG 31 HG3 -0.02 -0.07 0.04 -0.04 1.67 1.58 1sg0B1 ARG 31 HD2 -0.02 -0.08 -0.01 -0.04 3.22 3.07 1sg0B1 ARG 31 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 1sg0B1 GLN 32 H 0.00 0.38 -0.34 -0.55 8.47 7.96 1sg0B1 GLN 32 HA 0.01 0.01 0.46 -0.75 4.36 4.09 1sg0B1 GLN 32 HB2 0.08 0.11 0.15 -0.04 2.15 2.45 1sg0B1 GLN 32 HB3 0.07 -0.04 0.07 -0.04 2.02 2.07 1sg0B1 GLN 32 HG2 0.05 -0.04 0.07 -0.04 2.40 2.44 1sg0B1 GLN 32 HG3 0.02 0.09 0.05 -0.04 2.39 2.51 1sg0B1 GLN 32 HE21 -0.02 0.32 -0.09 -0.04 6.97 7.13 1sg0B1 GLN 32 HE22 -0.02 -0.09 -0.21 -0.04 7.69 7.33 1sg0B1 GLY 33 H -0.00 0.42 -0.54 -0.55 8.43 7.76 1sg0B1 GLY 33 HA2 -0.02 0.00 0.31 -0.51 4.01 3.79 1sg0B1 GLY 33 HA3 -0.03 0.08 0.71 -0.51 4.01 4.26 1sg0B1 CYS 34 H 0.01 0.34 -0.01 -0.55 8.50 8.30 1sg0B1 CYS 34 HA -0.05 0.04 0.57 -0.75 4.58 4.39 1sg0B1 CYS 34 HB2 0.08 -0.00 -0.11 -0.04 2.97 2.90 1sg0B1 CYS 34 HB3 0.10 0.03 -0.07 -0.04 2.97 2.99 1sg0B1 THR 35 H -0.01 0.63 0.42 -0.55 8.28 8.78 1sg0B1 THR 35 HA 0.00 0.07 0.70 -0.75 4.39 4.41 1sg0B1 THR 35 HB 0.01 -0.03 0.24 -0.04 4.32 4.49 1sg0B1 THR 35 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1sg0B1 VAL 36 H 0.01 0.20 0.17 -0.55 8.24 8.08 1sg0B1 VAL 36 HA 0.03 0.31 1.13 -0.75 4.13 4.84 1sg0B1 VAL 36 HB 0.00 -0.03 0.02 -0.04 2.12 2.08 1sg0B1 VAL 36 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.69 1sg0B1 VAL 36 HG23 0.02 0.05 -0.40 -0.04 0.95 0.59 1sg0B1 THR 37 H 0.02 0.65 0.38 -0.55 8.28 8.79 1sg0B1 THR 37 HA 0.01 0.13 0.92 -0.75 4.39 4.71 1sg0B1 THR 37 HB 0.04 0.01 0.10 -0.04 4.32 4.43 1sg0B1 THR 37 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1sg0B1 VAL 38 H 0.01 0.23 0.18 -0.55 8.24 8.11 1sg0B1 VAL 38 HA -0.02 0.29 1.17 -0.75 4.13 4.81 1sg0B1 VAL 38 HB -0.01 -0.02 0.09 -0.04 2.12 2.13 1sg0B1 VAL 38 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 1sg0B1 VAL 38 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 1sg0B1 SER 39 H -0.04 0.74 0.32 -0.55 8.46 8.94 1sg0B1 SER 39 HA 0.04 0.17 0.84 -0.75 4.49 4.79 1sg0B1 SER 39 HB2 -0.14 -0.01 0.24 -0.04 3.95 4.00 1sg0B1 SER 39 HB3 -0.05 -0.04 0.05 -0.04 3.93 3.86 1sg0B1 ASP 40 H 0.08 0.31 -0.03 -0.55 8.40 8.21 1sg0B1 ASP 40 HA 0.27 0.13 0.68 -0.75 4.63 4.95 1sg0B1 ASP 40 HB2 0.15 0.09 0.04 -0.04 2.71 2.94 1sg0B1 ASP 40 HB3 0.13 0.03 0.19 -0.04 2.70 3.01 1sg0B1 LEU 41 H -0.04 0.64 0.20 -0.55 8.37 8.62 1sg0B1 LEU 41 HA 0.03 0.06 0.21 -0.75 4.35 3.89 1sg0B1 LEU 41 HB2 -0.29 -0.06 0.10 -0.04 1.64 1.34 1sg0B1 LEU 41 HB3 -0.15 0.01 -0.09 -0.04 1.64 1.37 1sg0B1 LEU 41 HG -0.25 0.19 0.02 -0.04 1.64 1.57 1sg0B1 LEU 41 HD13 -0.30 0.02 -0.21 -0.04 0.93 0.40 1sg0B1 LEU 41 HD23 -0.42 -0.01 -0.09 -0.04 0.89 0.33 1sg0B1 TYR 42 H 0.04 0.13 -0.09 -0.55 8.29 7.81 1sg0B1 TYR 42 HA 0.06 0.10 0.45 -0.75 4.56 4.42 1sg0B1 TYR 42 HB2 0.01 0.07 -0.02 -0.04 3.06 3.07 1sg0B1 TYR 42 HB3 0.03 0.08 -0.03 -0.04 2.98 3.02 1sg0B1 TYR 42 HD2 -0.07 0.05 -0.16 -0.04 7.15 6.93 1sg0B1 TYR 42 HE2 -0.10 0.08 -0.29 -0.04 6.85 6.50 1sg0B1 ALA 43 H 0.19 0.09 -0.21 -0.55 8.40 7.92 1sg0B1 ALA 43 HA 0.13 0.08 0.43 -0.75 4.34 4.23 1sg0B1 ALA 43 HB3 0.12 0.02 0.09 -0.04 1.41 1.60 1sg0B1 MET 44 H 0.13 0.34 -0.30 -0.55 8.47 8.08 1sg0B1 MET 44 HA 0.11 0.11 0.53 -0.75 4.52 4.51 1sg0B1 MET 44 HB2 0.18 -0.01 -0.02 -0.04 2.15 2.27 1sg0B1 MET 44 HB3 0.19 -0.02 0.01 -0.04 2.03 2.17 1sg0B1 MET 44 HG2 0.12 0.02 -0.02 -0.04 2.63 2.70 1sg0B1 MET 44 HG3 0.11 0.04 -0.05 -0.04 2.56 2.62 1sg0B1 MET 44 HE3 0.22 0.02 -0.05 -0.04 2.10 2.25 1sg0B1 ASN 45 H 0.13 0.24 -0.54 -0.55 8.53 7.81 1sg0B1 ASN 45 HA 0.11 -0.02 0.29 -0.75 4.76 4.39 1sg0B1 ASN 45 HB2 0.07 0.18 -0.12 -0.04 2.88 2.96 1sg0B1 ASN 45 HB3 0.05 -0.09 0.17 -0.04 2.79 2.89 1sg0B1 ASN 45 HD21 0.07 -0.05 -0.05 -0.04 7.03 6.96 1sg0B1 ASN 45 HD22 0.06 0.03 -0.20 -0.04 7.74 7.59 1sg0B1 PHE 46 H 0.22 0.40 -0.16 -0.55 8.34 8.24 1sg0B1 PHE 46 HA 0.05 0.03 0.21 -0.75 4.62 4.15 1sg0B1 PHE 46 HB2 0.06 -0.03 0.02 -0.04 3.15 3.16 1sg0B1 PHE 46 HB3 0.00 -0.10 -0.05 -0.04 3.06 2.87 1sg0B1 PHE 46 HD2 0.10 -0.02 -0.23 -0.04 7.28 7.08 1sg0B1 PHE 46 HE2 0.10 0.03 -0.28 -0.04 7.38 7.19 1sg0B1 PHE 46 HZ -0.08 0.01 -0.09 -0.04 7.32 7.12 1sg0B1 GLU 47 H -0.65 0.08 0.12 -0.55 8.60 7.61 1sg0B1 GLU 47 HA -0.13 0.10 0.50 -0.75 4.29 4.01 1sg0B1 GLU 47 HB2 -0.19 0.05 0.11 -0.04 2.09 2.02 1sg0B1 GLU 47 HB3 -0.41 -0.03 0.13 -0.04 1.99 1.63 1sg0B1 GLU 47 HG2 -0.12 -0.02 -0.04 -0.04 2.34 2.12 1sg0B1 GLU 47 HG3 -0.14 0.05 -0.31 -0.04 2.34 1.90 1sg0B1 PRO 48 HA 0.12 0.17 0.65 -0.51 4.44 4.87 1sg0B1 PRO 48 HB2 0.04 -0.02 -0.12 -0.04 2.28 2.14 1sg0B1 PRO 48 HB3 0.09 0.06 0.03 -0.04 2.02 2.16 1sg0B1 PRO 48 HG2 0.04 -0.05 -0.03 -0.04 2.03 1.95 1sg0B1 PRO 48 HG3 0.08 0.11 -0.02 -0.04 2.03 2.15 1sg0B1 PRO 48 HD2 -0.01 -0.02 0.19 -0.04 3.68 3.80 1sg0B1 PRO 48 HD3 -0.01 0.31 0.32 -0.04 3.65 4.23 1sg0B1 ARG 49 H -0.04 0.08 -0.05 -0.55 8.46 7.90 1sg0B1 ARG 49 HA -0.04 0.07 0.46 -0.75 4.34 4.08 1sg0B1 ARG 49 HB2 -0.04 -0.02 -0.01 -0.04 1.90 1.79 1sg0B1 ARG 49 HB3 -0.04 0.03 -0.11 -0.04 1.80 1.65 1sg0B1 ARG 49 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.61 1sg0B1 ARG 49 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 1sg0B1 ARG 49 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1sg0B1 ARG 49 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.14 1sg0B1 ALA 50 H -0.14 0.15 0.12 -0.55 8.40 7.98 1sg0B1 ALA 50 HA -0.22 0.14 0.58 -0.75 4.34 4.09 1sg0B1 ALA 50 HB3 -0.90 0.01 0.08 -0.04 1.41 0.55 1sg0B1 THR 51 H 0.11 0.28 0.15 -0.55 8.28 8.27 1sg0B1 THR 51 HA 0.10 0.27 0.93 -0.75 4.39 4.94 1sg0B1 THR 51 HB -0.05 -0.04 0.12 -0.04 4.32 4.31 1sg0B1 THR 51 HG23 -0.03 0.06 -0.38 -0.04 1.22 0.82 1sg0B1 ASP 52 H -0.27 0.22 0.13 -0.55 8.40 7.93 1sg0B1 ASP 52 HA -0.13 0.10 0.44 -0.75 4.63 4.29 1sg0B1 ASP 52 HB2 -0.42 0.10 0.12 -0.04 2.71 2.46 1sg0B1 ASP 52 HB3 -1.60 -0.02 0.08 -0.04 2.70 1.12 1sg0B1 LYS 53 H -0.04 -0.01 -0.49 -0.55 8.42 7.33 1sg0B1 LYS 53 HA -0.03 0.21 0.49 -0.75 4.32 4.24 1sg0B1 LYS 53 HB2 -0.02 -0.02 -0.05 -0.04 1.87 1.75 1sg0B1 LYS 53 HB3 -0.02 0.04 0.07 -0.04 1.79 1.84 1sg0B1 LYS 53 HG2 -0.04 0.07 -0.01 -0.04 1.46 1.44 1sg0B1 LYS 53 HG3 -0.05 -0.11 -0.02 -0.04 1.46 1.24 1sg0B1 LYS 53 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.65 1sg0B1 LYS 53 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1sg0B1 LYS 53 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1sg0B1 LYS 53 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.83 1sg0B1 ASP 54 H 0.09 0.36 -0.40 -0.55 8.40 7.91 1sg0B1 ASP 54 HA 0.03 0.03 0.57 -0.75 4.63 4.52 1sg0B1 ASP 54 HB2 0.23 0.13 0.11 -0.04 2.71 3.14 1sg0B1 ASP 54 HB3 0.09 -0.01 0.15 -0.04 2.70 2.89 1sg0B1 ILE 55 H 0.04 0.36 -0.42 -0.55 8.25 7.68 1sg0B1 ILE 55 HA 0.01 0.24 0.94 -0.75 4.18 4.62 1sg0B1 ILE 55 HB 0.07 0.03 0.02 -0.04 1.89 1.97 1sg0B1 ILE 55 HG12 0.02 0.00 -0.28 -0.04 1.49 1.20 1sg0B1 ILE 55 HG13 -0.01 0.10 -0.29 -0.04 1.21 0.98 1sg0B1 ILE 55 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.75 1sg0B1 ILE 55 HD13 0.12 -0.07 -0.19 -0.04 0.88 0.70 1sg0B1 THR 56 H -0.00 0.64 0.24 -0.55 8.28 8.61 1sg0B1 THR 56 HA -0.01 0.20 0.93 -0.75 4.39 4.76 1sg0B1 THR 56 HB -0.01 0.04 -0.02 -0.04 4.32 4.29 1sg0B1 THR 56 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.18 1sg0B1 GLY 57 H -0.00 0.02 0.04 -0.55 8.43 7.94 1sg0B1 GLY 57 HA2 -0.01 0.15 0.58 -0.51 4.01 4.22 1sg0B1 GLY 57 HA3 -0.01 0.03 0.29 -0.51 4.01 3.82 1sg0B1 THR 58 H -0.01 0.11 0.09 -0.55 8.28 7.92 1sg0B1 THR 58 HA 0.00 0.03 0.42 -0.75 4.39 4.09 1sg0B1 THR 58 HB -0.01 -0.01 0.07 -0.04 4.32 4.34 1sg0B1 THR 58 HG23 0.00 0.05 -0.06 -0.04 1.22 1.17 1sg0B1 LEU 59 H 0.02 0.09 0.12 -0.55 8.37 8.06 1sg0B1 LEU 59 HA 0.04 0.07 0.39 -0.75 4.35 4.09 1sg0B1 LEU 59 HB2 0.05 -0.01 -0.07 -0.04 1.64 1.57 1sg0B1 LEU 59 HB3 0.10 -0.13 -0.17 -0.04 1.64 1.40 1sg0B1 LEU 59 HG 0.04 0.14 0.01 -0.04 1.64 1.79 1sg0B1 LEU 59 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 1sg0B1 LEU 59 HD23 0.16 0.00 -0.06 -0.04 0.89 0.96 1sg0B1 SER 60 H 0.02 0.09 0.10 -0.55 8.46 8.12 1sg0B1 SER 60 HA -0.00 0.14 0.41 -0.75 4.49 4.29 1sg0B1 SER 60 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 1sg0B1 SER 60 HB3 -0.02 -0.10 0.06 -0.04 3.93 3.84 1sg0B1 ASN 61 H 0.04 0.04 -0.25 -0.55 8.53 7.81 1sg0B1 ASN 61 HA 0.02 0.24 0.71 -0.75 4.76 4.97 1sg0B1 ASN 61 HB2 0.01 0.05 -0.11 -0.04 2.88 2.79 1sg0B1 ASN 61 HB3 0.02 0.10 0.21 -0.04 2.79 3.08 1sg0B1 ASN 61 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 1sg0B1 ASN 61 HD22 0.01 0.03 0.02 -0.04 7.74 7.75 1sg0B1 PRO 62 HA 0.07 0.08 0.38 -0.51 4.44 4.45 1sg0B1 PRO 62 HB2 0.02 0.05 0.04 -0.04 2.28 2.34 1sg0B1 PRO 62 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 1sg0B1 PRO 62 HG2 0.02 0.02 -0.07 -0.04 2.03 1.96 1sg0B1 PRO 62 HG3 0.01 0.08 -0.01 -0.04 2.03 2.07 1sg0B1 PRO 62 HD2 0.02 0.13 0.07 -0.04 3.68 3.85 1sg0B1 PRO 62 HD3 0.02 0.33 -0.19 -0.04 3.65 3.77 1sg0B1 GLU 63 H 0.04 -0.01 -0.54 -0.55 8.60 7.54 1sg0B1 GLU 63 HA 0.03 0.17 0.67 -0.75 4.29 4.41 1sg0B1 GLU 63 HB2 0.02 0.01 -0.00 -0.04 2.09 2.08 1sg0B1 GLU 63 HB3 0.02 -0.04 0.03 -0.04 1.99 1.97 1sg0B1 GLU 63 HG2 0.02 0.01 -0.23 -0.04 2.34 2.10 1sg0B1 GLU 63 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1sg0B1 VAL 64 H 0.05 0.12 -0.09 -0.55 8.24 7.77 1sg0B1 VAL 64 HA 0.07 0.17 0.85 -0.75 4.13 4.47 1sg0B1 VAL 64 HB 0.03 -0.03 0.08 -0.04 2.12 2.15 1sg0B1 VAL 64 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 1sg0B1 VAL 64 HG23 0.03 0.00 -0.17 -0.04 0.95 0.76 1sg0B1 PHE 65 H 0.20 0.18 0.04 -0.55 8.34 8.21 1sg0B1 PHE 65 HA 0.02 0.13 0.64 -0.75 4.62 4.66 1sg0B1 PHE 65 HB2 0.02 0.08 0.01 -0.04 3.15 3.22 1sg0B1 PHE 65 HB3 0.03 -0.00 0.12 -0.04 3.06 3.17 1sg0B1 PHE 65 HD2 0.05 0.04 -0.08 -0.04 7.28 7.25 1sg0B1 PHE 65 HE2 0.12 0.05 -0.14 -0.04 7.38 7.37 1sg0B1 PHE 65 HZ 0.17 0.10 -0.30 -0.04 7.32 7.25 1sg0B1 ASN 66 H -0.41 0.24 0.14 -0.55 8.53 7.95 1sg0B1 ASN 66 HA -0.21 0.18 0.82 -0.75 4.76 4.80 1sg0B1 ASN 66 HB2 -0.09 0.14 -0.04 -0.04 2.88 2.85 1sg0B1 ASN 66 HB3 -0.15 -0.05 0.21 -0.04 2.79 2.75 1sg0B1 ASN 66 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 1sg0B1 ASN 66 HD22 -0.04 0.08 -0.01 -0.04 7.74 7.73 1sg0B1 TYR 67 H -0.24 0.27 0.03 -0.55 8.29 7.79 1sg0B1 TYR 67 HA -0.57 0.05 0.26 -0.75 4.56 3.56 1sg0B1 TYR 67 HB2 -0.04 0.05 0.03 -0.04 3.06 3.07 1sg0B1 TYR 67 HB3 -0.07 -0.00 0.07 -0.04 2.98 2.93 1sg0B1 TYR 67 HD2 0.20 -0.03 -0.24 -0.04 7.15 7.03 1sg0B1 TYR 67 HE2 0.08 0.17 -0.05 -0.04 6.85 7.01 1sg0B1 GLY 68 H 0.00 0.10 -0.12 -0.55 8.43 7.87 1sg0B1 GLY 68 HA2 -0.02 0.14 0.40 -0.51 4.01 4.02 1sg0B1 GLY 68 HA3 0.01 0.08 0.29 -0.51 4.01 3.88 1sg0B1 VAL 69 H -0.09 0.06 -0.18 -0.55 8.24 7.48 1sg0B1 VAL 69 HA 0.02 0.10 0.42 -0.75 4.13 3.91 1sg0B1 VAL 69 HB -0.10 0.02 0.16 -0.04 2.12 2.15 1sg0B1 VAL 69 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 1sg0B1 VAL 69 HG23 -0.02 0.01 0.04 -0.04 0.95 0.93 1sg0B1 GLU 70 H -0.22 0.57 -0.04 -0.55 8.60 8.37 1sg0B1 GLU 70 HA -0.06 0.00 0.43 -0.75 4.29 3.91 1sg0B1 GLU 70 HB2 -0.21 0.08 0.05 -0.04 2.09 1.97 1sg0B1 GLU 70 HB3 0.05 0.02 -0.01 -0.04 1.99 2.01 1sg0B1 GLU 70 HG2 -0.24 0.08 0.10 -0.04 2.34 2.24 1sg0B1 GLU 70 HG3 0.10 0.00 -0.02 -0.04 2.34 2.38 1sg0B1 THR 71 H -0.28 0.62 -0.10 -0.55 8.28 7.98 1sg0B1 THR 71 HA -0.11 0.03 0.48 -0.75 4.39 4.04 1sg0B1 THR 71 HB -0.16 0.03 0.06 -0.04 4.32 4.21 1sg0B1 THR 71 HG23 -0.80 0.01 0.01 -0.04 1.22 0.39 1sg0B1 HIS 72 H 0.02 0.47 -0.13 -0.55 8.41 8.22 1sg0B1 HIS 72 HA -0.04 0.25 0.51 -0.75 4.63 4.60 1sg0B1 HIS 72 HB2 -0.07 -0.01 0.17 -0.04 3.26 3.31 1sg0B1 HIS 72 HB3 -0.05 0.05 0.20 -0.04 3.20 3.35 1sg0B1 HIS 72 HD2 -0.00 0.11 -0.05 -0.04 6.97 6.98 1sg0B1 HIS 72 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.67 1sg0B1 GLU 73 H -0.03 0.50 -0.07 -0.55 8.60 8.45 1sg0B1 GLU 73 HA -0.16 0.05 0.43 -0.75 4.29 3.86 1sg0B1 GLU 73 HB2 -0.09 0.02 0.14 -0.04 2.09 2.11 1sg0B1 GLU 73 HB3 -0.05 0.04 0.15 -0.04 1.99 2.10 1sg0B1 GLU 73 HG2 -0.05 -0.04 -0.01 -0.04 2.34 2.20 1sg0B1 GLU 73 HG3 -0.05 0.01 -0.17 -0.04 2.34 2.09 1sg0B1 ALA 74 H -0.01 0.59 -0.15 -0.55 8.40 8.28 1sg0B1 ALA 74 HA -0.02 -0.01 0.35 -0.75 4.34 3.90 1sg0B1 ALA 74 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1sg0B1 TYR 75 H 0.13 0.56 -0.30 -0.55 8.29 8.13 1sg0B1 TYR 75 HA -0.02 -0.05 0.48 -0.75 4.56 4.20 1sg0B1 TYR 75 HB2 -0.00 -0.00 0.15 -0.04 3.06 3.16 1sg0B1 TYR 75 HB3 0.05 0.19 0.23 -0.04 2.98 3.42 1sg0B1 TYR 75 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.03 1sg0B1 TYR 75 HE2 0.03 0.05 -0.10 -0.04 6.85 6.79 1sg0B1 LYS 76 H 0.06 0.43 -0.11 -0.55 8.42 8.25 1sg0B1 LYS 76 HA -0.15 0.08 0.44 -0.75 4.32 3.93 1sg0B1 LYS 76 HB2 -0.07 0.05 0.16 -0.04 1.87 1.97 1sg0B1 LYS 76 HB3 -0.05 -0.05 0.06 -0.04 1.79 1.70 1sg0B1 LYS 76 HG2 0.12 0.00 0.05 -0.04 1.46 1.60 1sg0B1 LYS 76 HG3 0.10 0.23 0.12 -0.04 1.46 1.88 1sg0B1 LYS 76 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.58 1sg0B1 LYS 76 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1sg0B1 LYS 76 HE2 -0.67 0.02 -0.19 -0.04 2.99 2.10 1sg0B1 LYS 76 HE3 -0.20 0.00 0.01 -0.04 2.99 2.76 1sg0B1 GLN 77 H -0.07 0.37 -0.23 -0.55 8.47 7.99 1sg0B1 GLN 77 HA -0.07 0.11 0.60 -0.75 4.36 4.25 1sg0B1 GLN 77 HB2 -0.05 -0.05 0.02 -0.04 2.15 2.03 1sg0B1 GLN 77 HB3 -0.04 -0.06 0.03 -0.04 2.02 1.91 1sg0B1 GLN 77 HG2 -0.06 0.16 0.02 -0.04 2.40 2.49 1sg0B1 GLN 77 HG3 -0.04 -0.08 -0.04 -0.04 2.39 2.19 1sg0B1 GLN 77 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.81 1sg0B1 GLN 77 HE22 -0.06 -0.01 -0.08 -0.04 7.69 7.51 1sg0B1 ARG 78 H -0.13 0.30 -0.36 -0.55 8.46 7.71 1sg0B1 ARG 78 HA -0.13 0.02 0.37 -0.75 4.34 3.85 1sg0B1 ARG 78 HB2 -0.07 0.25 0.25 -0.04 1.90 2.28 1sg0B1 ARG 78 HB3 -0.07 -0.10 0.24 -0.04 1.80 1.82 1sg0B1 ARG 78 HG2 -0.18 0.03 0.01 -0.04 1.67 1.48 1sg0B1 ARG 78 HG3 -0.15 0.10 -0.33 -0.04 1.67 1.25 1sg0B1 ARG 78 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.08 1sg0B1 ARG 78 HD3 -0.07 -0.07 0.02 -0.04 3.22 3.05 1sg0B1 SER 79 H -0.04 0.59 0.13 -0.55 8.46 8.58 1sg0B1 SER 79 HA -0.03 0.26 0.85 -0.75 4.49 4.82 1sg0B1 SER 79 HB2 -0.01 -0.25 0.19 -0.04 3.95 3.84 1sg0B1 SER 79 HB3 -0.03 0.13 -0.11 -0.04 3.93 3.89 1sg0B1 LEU 80 H -0.02 0.14 -0.10 -0.55 8.37 7.84 1sg0B1 LEU 80 HA -0.00 0.23 0.75 -0.75 4.35 4.58 1sg0B1 LEU 80 HB2 0.00 -0.01 0.02 -0.04 1.64 1.61 1sg0B1 LEU 80 HB3 0.00 0.02 0.08 -0.04 1.64 1.70 1sg0B1 LEU 80 HG 0.04 -0.11 -0.31 -0.04 1.64 1.22 1sg0B1 LEU 80 HD13 0.13 0.03 0.00 -0.04 0.93 1.04 1sg0B1 LEU 80 HD23 -0.00 0.03 0.08 -0.04 0.89 0.96 1sg0B1 ALA 81 H 0.00 0.44 0.24 -0.55 8.40 8.53 1sg0B1 ALA 81 HA -0.01 0.09 0.40 -0.75 4.34 4.06 1sg0B1 ALA 81 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1sg0B1 SER 82 H -0.01 0.18 0.17 -0.55 8.46 8.26 1sg0B1 SER 82 HA -0.00 0.13 0.35 -0.75 4.49 4.21 1sg0B1 SER 82 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 1sg0B1 SER 82 HB3 -0.00 0.09 0.12 -0.04 3.93 4.10 1sg0B1 ASP 83 H -0.00 0.10 -0.22 -0.55 8.40 7.72 1sg0B1 ASP 83 HA 0.06 0.10 0.41 -0.75 4.63 4.44 1sg0B1 ASP 83 HB2 0.04 0.03 0.04 -0.04 2.71 2.78 1sg0B1 ASP 83 HB3 -0.01 0.02 0.07 -0.04 2.70 2.74 1sg0B1 ILE 84 H -0.00 0.24 -0.34 -0.55 8.25 7.60 1sg0B1 ILE 84 HA 0.01 0.07 0.40 -0.75 4.18 3.90 1sg0B1 ILE 84 HB -0.02 0.13 0.11 -0.04 1.89 2.08 1sg0B1 ILE 84 HG12 0.01 0.02 -0.12 -0.04 1.49 1.35 1sg0B1 ILE 84 HG13 -0.02 -0.15 -0.02 -0.04 1.21 0.98 1sg0B1 ILE 84 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.71 1sg0B1 ILE 84 HD13 0.04 0.03 0.08 -0.04 0.88 0.98 1sg0B1 THR 85 H -0.02 0.34 -0.10 -0.55 8.28 7.95 1sg0B1 THR 85 HA -0.10 0.08 0.40 -0.75 4.39 4.01 1sg0B1 THR 85 HB -0.03 0.01 0.00 -0.04 4.32 4.27 1sg0B1 THR 85 HG23 -0.03 0.03 -0.04 -0.04 1.22 1.14 1sg0B1 ASP 86 H 0.02 0.55 -0.27 -0.55 8.40 8.15 1sg0B1 ASP 86 HA 0.03 0.03 0.38 -0.75 4.63 4.32 1sg0B1 ASP 86 HB2 0.08 0.11 0.11 -0.04 2.71 2.97 1sg0B1 ASP 86 HB3 0.08 -0.05 -0.02 -0.04 2.70 2.66 1sg0B1 GLU 87 H 0.04 0.38 -0.26 -0.55 8.60 8.21 1sg0B1 GLU 87 HA 0.16 -0.00 0.47 -0.75 4.29 4.16 1sg0B1 GLU 87 HB2 -0.14 0.17 0.16 -0.04 2.09 2.24 1sg0B1 GLU 87 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.88 1sg0B1 GLU 87 HG2 0.24 0.25 0.11 -0.04 2.34 2.89 1sg0B1 GLU 87 HG3 0.06 -0.06 0.01 -0.04 2.34 2.31 1sg0B1 GLN 88 H -0.17 0.50 -0.09 -0.55 8.47 8.17 1sg0B1 GLN 88 HA -0.32 0.03 0.39 -0.75 4.36 3.70 1sg0B1 GLN 88 HB2 -0.33 0.05 0.15 -0.04 2.15 1.97 1sg0B1 GLN 88 HB3 -1.16 0.01 0.03 -0.04 2.02 0.86 1sg0B1 GLN 88 HG2 -1.13 0.05 0.07 -0.04 2.40 1.35 1sg0B1 GLN 88 HG3 -0.43 0.19 0.08 -0.04 2.39 2.20 1sg0B1 GLN 88 HE21 -0.19 -0.10 0.03 -0.04 6.97 6.67 1sg0B1 GLN 88 HE22 -0.38 0.48 0.19 -0.04 7.69 7.94 1sg0B1 LYS 89 H -0.02 0.50 -0.28 -0.55 8.42 8.07 1sg0B1 LYS 89 HA 0.08 0.05 0.39 -0.75 4.32 4.08 1sg0B1 LYS 89 HB2 0.04 0.14 0.14 -0.04 1.87 2.15 1sg0B1 LYS 89 HB3 0.05 -0.05 -0.03 -0.04 1.79 1.72 1sg0B1 LYS 89 HG2 0.03 -0.02 0.01 -0.04 1.46 1.45 1sg0B1 LYS 89 HG3 0.01 0.18 0.04 -0.04 1.46 1.65 1sg0B1 LYS 89 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1sg0B1 LYS 89 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1sg0B1 LYS 89 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.88 1sg0B1 LYS 89 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1sg0B1 LYS 90 H 0.09 0.34 -0.23 -0.55 8.42 8.07 1sg0B1 LYS 90 HA 0.10 0.02 0.35 -0.75 4.32 4.03 1sg0B1 LYS 90 HB2 0.18 0.13 0.11 -0.04 1.87 2.25 1sg0B1 LYS 90 HB3 0.12 -0.08 -0.04 -0.04 1.79 1.75 1sg0B1 LYS 90 HG2 0.08 -0.05 -0.02 -0.04 1.46 1.43 1sg0B1 LYS 90 HG3 0.10 0.26 0.11 -0.04 1.46 1.88 1sg0B1 LYS 90 HD2 0.17 -0.02 -0.03 -0.04 1.69 1.76 1sg0B1 LYS 90 HD3 0.10 -0.08 -0.11 -0.04 1.68 1.54 1sg0B1 LYS 90 HE2 0.08 -0.02 -0.06 -0.04 2.99 2.95 1sg0B1 LYS 90 HE3 0.10 0.09 -0.14 -0.04 2.99 2.99 1sg0B1 VAL 91 H 0.22 0.47 -0.19 -0.55 8.24 8.18 1sg0B1 VAL 91 HA 0.27 -0.01 0.40 -0.75 4.13 4.04 1sg0B1 VAL 91 HB 0.46 0.08 0.09 -0.04 2.12 2.72 1sg0B1 VAL 91 HG13 0.40 0.01 -0.18 -0.04 0.97 1.15 1sg0B1 VAL 91 HG23 0.50 -0.00 -0.06 -0.04 0.95 1.35 1sg0B1 ARG 92 H 0.29 0.64 -0.08 -0.55 8.46 8.75 1sg0B1 ARG 92 HA 0.14 0.06 0.34 -0.75 4.34 4.13 1sg0B1 ARG 92 HB2 0.38 0.02 0.11 -0.04 1.90 2.38 1sg0B1 ARG 92 HB3 0.17 0.02 0.13 -0.04 1.80 2.08 1sg0B1 ARG 92 HG2 0.10 -0.01 -0.14 -0.04 1.67 1.58 1sg0B1 ARG 92 HG3 0.12 0.03 0.05 -0.04 1.67 1.83 1sg0B1 ARG 92 HD2 0.24 -0.01 -0.02 -0.04 3.22 3.39 1sg0B1 ARG 92 HD3 0.13 -0.05 -0.03 -0.04 3.22 3.23 1sg0B1 GLU 93 H 0.13 0.30 -0.42 -0.55 8.60 8.06 1sg0B1 GLU 93 HA 0.07 0.10 0.60 -0.75 4.29 4.31 1sg0B1 GLU 93 HB2 0.08 0.05 0.02 -0.04 2.09 2.20 1sg0B1 GLU 93 HB3 0.05 -0.11 0.01 -0.04 1.99 1.91 1sg0B1 GLU 93 HG2 0.05 -0.04 -0.04 -0.04 2.34 2.27 1sg0B1 GLU 93 HG3 0.08 0.10 -0.01 -0.04 2.34 2.47 1sg0B1 ALA 94 H 0.13 0.28 -0.29 -0.55 8.40 7.98 1sg0B1 ALA 94 HA 0.10 -0.09 0.38 -0.75 4.34 3.98 1sg0B1 ALA 94 HB3 0.14 0.01 -0.01 -0.04 1.41 1.52 1sg0B1 ASP 95 H 0.15 0.53 0.41 -0.55 8.40 8.94 1sg0B1 ASP 95 HA 0.13 0.22 0.81 -0.75 4.63 5.04 1sg0B1 ASP 95 HB2 0.21 0.00 0.27 -0.04 2.71 3.14 1sg0B1 ASP 95 HB3 0.20 0.00 0.16 -0.04 2.70 3.01 1sg0B1 LEU 96 H 0.21 0.27 0.33 -0.55 8.37 8.65 1sg0B1 LEU 96 HA 0.16 0.29 0.89 -0.75 4.35 4.93 1sg0B1 LEU 96 HB2 0.09 0.08 -0.09 -0.04 1.64 1.67 1sg0B1 LEU 96 HB3 0.23 -0.03 0.06 -0.04 1.64 1.86 1sg0B1 LEU 96 HG -0.04 -0.08 -0.50 -0.04 1.64 0.98 1sg0B1 LEU 96 HD13 -0.07 0.02 -0.28 -0.04 0.93 0.56 1sg0B1 LEU 96 HD23 -0.40 -0.01 -0.16 -0.04 0.89 0.28 1sg0B1 VAL 97 H 0.04 0.68 0.29 -0.55 8.24 8.69 1sg0B1 VAL 97 HA -0.10 0.27 1.12 -0.75 4.13 4.67 1sg0B1 VAL 97 HB -0.18 -0.03 0.17 -0.04 2.12 2.05 1sg0B1 VAL 97 HG13 -0.63 -0.03 -0.14 -0.04 0.97 0.13 1sg0B1 VAL 97 HG23 0.26 0.02 -0.14 -0.04 0.95 1.05 1sg0B1 ILE 98 H -0.20 0.69 0.39 -0.55 8.25 8.57 1sg0B1 ILE 98 HA -0.05 0.25 1.02 -0.75 4.18 4.65 1sg0B1 ILE 98 HB -0.02 -0.05 0.11 -0.04 1.89 1.88 1sg0B1 ILE 98 HG12 0.08 0.03 -0.12 -0.04 1.49 1.44 1sg0B1 ILE 98 HG13 -0.04 -0.01 -0.28 -0.04 1.21 0.84 1sg0B1 ILE 98 HG23 0.17 -0.02 -0.25 -0.04 0.93 0.79 1sg0B1 ILE 98 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.73 1sg0B1 PHE 99 H 0.16 0.66 0.39 -0.55 8.34 9.00 1sg0B1 PHE 99 HA -0.08 0.24 1.00 -0.75 4.62 5.03 1sg0B1 PHE 99 HB2 0.12 -0.07 0.20 -0.04 3.15 3.36 1sg0B1 PHE 99 HB3 0.05 -0.03 0.02 -0.04 3.06 3.05 1sg0B1 PHE 99 HD2 -0.25 0.01 -0.07 -0.04 7.28 6.93 1sg0B1 PHE 99 HE2 -0.60 0.02 -0.09 -0.04 7.38 6.67 1sg0B1 PHE 99 HZ 0.04 0.07 -0.11 -0.04 7.32 7.28 1sg0B1 GLN 100 H 0.13 0.63 0.27 -0.55 8.47 8.96 1sg0B1 GLN 100 HA -0.04 0.36 1.06 -0.75 4.36 4.98 1sg0B1 GLN 100 HB2 0.09 0.05 -0.10 -0.04 2.15 2.15 1sg0B1 GLN 100 HB3 0.25 -0.10 0.12 -0.04 2.02 2.25 1sg0B1 GLN 100 HG2 0.12 -0.01 -0.09 -0.04 2.40 2.38 1sg0B1 GLN 100 HG3 0.16 -0.13 -0.24 -0.04 2.39 2.15 1sg0B1 GLN 100 HE21 -0.30 -0.01 -0.19 -0.04 6.97 6.42 1sg0B1 GLN 100 HE22 -0.11 -0.14 -0.13 -0.04 7.69 7.27 1sg0B1 PHE 101 H -0.39 0.67 0.34 -0.55 8.34 8.40 1sg0B1 PHE 101 HA -0.05 0.05 0.69 -0.75 4.62 4.56 1sg0B1 PHE 101 HB2 -0.16 0.11 0.15 -0.04 3.15 3.22 1sg0B1 PHE 101 HB3 -0.10 0.01 -0.20 -0.04 3.06 2.73 1sg0B1 PHE 101 HD2 -0.06 0.09 -0.48 -0.04 7.28 6.80 1sg0B1 PHE 101 HE2 -0.04 0.02 -0.21 -0.04 7.38 7.11 1sg0B1 PHE 101 HZ -0.02 0.01 -0.18 -0.04 7.32 7.09 1sg0B1 PRO 102 HA -0.04 0.04 0.76 -0.51 4.44 4.69 1sg0B1 PRO 102 HB2 0.15 0.09 0.03 -0.04 2.28 2.52 1sg0B1 PRO 102 HB3 0.16 -0.09 0.12 -0.04 2.02 2.17 1sg0B1 PRO 102 HG2 -0.34 0.03 0.16 -0.04 2.03 1.85 1sg0B1 PRO 102 HG3 -0.10 -0.05 0.17 -0.04 2.03 2.01 1sg0B1 PRO 102 HD2 -0.01 0.25 0.42 -0.04 3.68 4.30 1sg0B1 PRO 102 HD3 0.12 0.02 0.19 -0.04 3.65 3.94 1sg0B1 LEU 103 H -0.05 0.64 0.39 -0.55 8.37 8.80 1sg0B1 LEU 103 HA 0.17 0.26 0.51 -0.75 4.35 4.53 1sg0B1 LEU 103 HB2 -0.20 0.08 0.13 -0.04 1.64 1.61 1sg0B1 LEU 103 HB3 -0.09 -0.17 0.23 -0.04 1.64 1.57 1sg0B1 LEU 103 HG -0.09 -0.21 -0.16 -0.04 1.64 1.14 1sg0B1 LEU 103 HD13 -0.32 0.10 -0.20 -0.04 0.93 0.47 1sg0B1 LEU 103 HD23 -0.77 -0.01 -0.03 -0.04 0.89 0.04 1sg0B1 TYR 104 H 0.20 0.79 0.15 -0.55 8.29 8.88 1sg0B1 TYR 104 HA -0.21 0.09 0.83 -0.75 4.56 4.51 1sg0B1 TYR 104 HB2 0.04 0.05 -0.21 -0.04 3.06 2.89 1sg0B1 TYR 104 HB3 0.04 0.01 -0.10 -0.04 2.98 2.88 1sg0B1 TYR 104 HD2 -0.01 0.07 -0.26 -0.04 7.15 6.92 1sg0B1 TYR 104 HE2 -0.02 -0.04 0.01 -0.04 6.85 6.76 1sg0B1 TRP 105 H -0.38 0.14 0.05 -0.55 7.97 7.23 1sg0B1 TRP 105 HA 0.10 0.02 0.31 -0.75 4.62 4.30 1sg0B1 TRP 105 HB2 0.09 0.14 -0.17 -0.04 3.23 3.24 1sg0B1 TRP 105 HB3 0.04 0.06 0.15 -0.04 3.23 3.43 1sg0B1 TRP 105 HD1 0.03 0.01 -0.10 -0.04 7.22 7.11 1sg0B1 TRP 105 HE1 -0.05 0.01 -0.01 -0.04 10.20 10.10 1sg0B1 TRP 105 HE3 -0.04 0.03 0.03 -0.04 7.59 7.56 1sg0B1 TRP 105 HZ2 -0.05 0.01 0.01 -0.04 7.44 7.37 1sg0B1 TRP 105 HZ3 -0.04 0.02 0.01 -0.04 7.13 7.07 1sg0B1 TRP 105 HH2 -0.03 0.01 0.01 -0.04 7.19 7.14 1sg0B1 PHE 106 H 0.41 -0.00 -0.18 -0.55 8.34 8.01 1sg0B1 PHE 106 HA -0.23 -0.04 0.22 -0.75 4.62 3.81 1sg0B1 PHE 106 HB2 0.21 0.15 -0.28 -0.04 3.15 3.19 1sg0B1 PHE 106 HB3 0.21 0.04 0.24 -0.04 3.06 3.51 1sg0B1 PHE 106 HD2 0.23 -0.08 -0.00 -0.04 7.28 7.39 1sg0B1 PHE 106 HE2 0.26 0.02 0.01 -0.04 7.38 7.63 1sg0B1 PHE 106 HZ 0.20 0.03 0.07 -0.04 7.32 7.58 1sg0B1 SER 107 H 0.19 0.10 -0.57 -0.55 8.46 7.63 1sg0B1 SER 107 HA 0.15 0.13 0.56 -0.75 4.49 4.57 1sg0B1 SER 107 HB2 0.20 0.12 -0.23 -0.04 3.95 3.99 1sg0B1 SER 107 HB3 0.18 0.15 -0.04 -0.04 3.93 4.17 1sg0B1 VAL 108 H -0.06 0.14 0.10 -0.55 8.24 7.86 1sg0B1 VAL 108 HA -0.33 0.19 0.73 -0.75 4.13 3.97 1sg0B1 VAL 108 HB -0.51 -0.00 0.01 -0.04 2.12 1.57 1sg0B1 VAL 108 HG13 -1.18 0.01 -0.10 -0.04 0.97 -0.34 1sg0B1 VAL 108 HG23 -0.17 0.00 -0.12 -0.04 0.95 0.63 1sg0B1 PRO 109 HA -0.00 0.09 0.49 -0.51 4.44 4.50 1sg0B1 PRO 109 HB2 -0.24 -0.16 0.08 -0.04 2.28 1.93 1sg0B1 PRO 109 HB3 -0.45 0.02 0.14 -0.04 2.02 1.69 1sg0B1 PRO 109 HG2 -0.39 0.13 0.22 -0.04 2.03 1.95 1sg0B1 PRO 109 HG3 -1.24 0.12 0.13 -0.04 2.03 1.01 1sg0B1 PRO 109 HD2 -0.30 0.02 0.23 -0.04 3.68 3.60 1sg0B1 PRO 109 HD3 -0.09 0.34 0.28 -0.04 3.65 4.13 1sg0B1 ALA 110 H 0.15 0.18 0.17 -0.55 8.40 8.35 1sg0B1 ALA 110 HA 0.05 0.12 0.31 -0.75 4.34 4.07 1sg0B1 ALA 110 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 1sg0B1 ILE 111 H -0.04 0.07 -0.27 -0.55 8.25 7.45 1sg0B1 ILE 111 HA 0.04 0.15 0.34 -0.75 4.18 3.96 1sg0B1 ILE 111 HB -0.22 0.00 0.01 -0.04 1.89 1.64 1sg0B1 ILE 111 HG12 -0.04 -0.04 -0.20 -0.04 1.49 1.17 1sg0B1 ILE 111 HG13 0.07 0.20 -0.06 -0.04 1.21 1.39 1sg0B1 ILE 111 HG23 -0.69 -0.02 -0.14 -0.04 0.93 0.04 1sg0B1 ILE 111 HD13 -0.28 -0.02 -0.24 -0.04 0.88 0.30 1sg0B1 LEU 112 H -0.14 0.22 -0.29 -0.55 8.37 7.62 1sg0B1 LEU 112 HA -0.08 0.09 0.45 -0.75 4.35 4.06 1sg0B1 LEU 112 HB2 -0.23 -0.06 0.00 -0.04 1.64 1.32 1sg0B1 LEU 112 HB3 -0.25 0.13 0.05 -0.04 1.64 1.52 1sg0B1 LEU 112 HG -0.31 0.01 -0.22 -0.04 1.64 1.08 1sg0B1 LEU 112 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.69 1sg0B1 LEU 112 HD23 -0.46 0.00 -0.09 -0.04 0.89 0.31 1sg0B1 LYS 113 H -0.04 0.42 -0.18 -0.55 8.42 8.07 1sg0B1 LYS 113 HA -0.01 0.04 0.38 -0.75 4.32 3.97 1sg0B1 LYS 113 HB2 -0.01 0.04 -0.04 -0.04 1.87 1.81 1sg0B1 LYS 113 HB3 0.03 0.07 0.06 -0.04 1.79 1.91 1sg0B1 LYS 113 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.40 1sg0B1 LYS 113 HG3 0.02 0.01 -0.15 -0.04 1.46 1.30 1sg0B1 LYS 113 HD2 -0.00 -0.04 0.07 -0.04 1.69 1.68 1sg0B1 LYS 113 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.58 1sg0B1 LYS 113 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1sg0B1 LYS 113 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1sg0B1 GLY 114 H 0.10 0.49 -0.35 -0.55 8.43 8.13 1sg0B1 GLY 114 HA2 0.10 0.08 0.43 -0.51 4.01 4.10 1sg0B1 GLY 114 HA3 0.18 0.01 0.33 -0.51 4.01 4.02 1sg0B1 TRP 115 H 0.33 0.24 -0.35 -0.55 7.97 7.64 1sg0B1 TRP 115 HA 0.22 0.03 0.40 -0.75 4.62 4.52 1sg0B1 TRP 115 HB2 -0.40 -0.00 0.09 -0.04 3.23 2.87 1sg0B1 TRP 115 HB3 -0.09 0.15 0.13 -0.04 3.23 3.37 1sg0B1 TRP 115 HD1 -1.18 -0.03 -0.03 -0.04 7.22 5.94 1sg0B1 TRP 115 HE1 -0.16 -0.00 -0.03 -0.04 10.20 9.97 1sg0B1 TRP 115 HE3 0.10 0.04 -0.36 -0.04 7.59 7.33 1sg0B1 TRP 115 HZ2 0.05 0.05 -0.09 -0.04 7.44 7.40 1sg0B1 TRP 115 HZ3 0.35 0.03 -0.13 -0.04 7.13 7.33 1sg0B1 TRP 115 HH2 0.24 0.08 -0.12 -0.04 7.19 7.36 1sg0B1 MET 116 H 0.34 0.44 -0.20 -0.55 8.47 8.50 1sg0B1 MET 116 HA 0.27 0.02 0.35 -0.75 4.52 4.41 1sg0B1 MET 116 HB2 0.09 0.10 0.14 -0.04 2.15 2.43 1sg0B1 MET 116 HB3 0.09 0.00 -0.02 -0.04 2.03 2.06 1sg0B1 MET 116 HG2 0.21 -0.00 -0.03 -0.04 2.63 2.76 1sg0B1 MET 116 HG3 0.25 0.13 0.05 -0.04 2.56 2.95 1sg0B1 MET 116 HE3 -0.25 0.00 -0.05 -0.04 2.10 1.76 1sg0B1 ASP 117 H 0.09 0.62 -0.07 -0.55 8.40 8.49 1sg0B1 ASP 117 HA 0.05 0.01 0.29 -0.75 4.63 4.22 1sg0B1 ASP 117 HB2 0.03 0.11 0.10 -0.04 2.71 2.91 1sg0B1 ASP 117 HB3 -0.02 -0.10 -0.04 -0.04 2.70 2.49 1sg0B1 ARG 118 H 0.08 0.53 -0.28 -0.55 8.46 8.25 1sg0B1 ARG 118 HA 0.18 0.09 0.67 -0.75 4.34 4.52 1sg0B1 ARG 118 HB2 0.12 0.12 0.04 -0.04 1.90 2.14 1sg0B1 ARG 118 HB3 0.08 -0.11 -0.03 -0.04 1.80 1.69 1sg0B1 ARG 118 HG2 0.09 -0.13 -0.18 -0.04 1.67 1.41 1sg0B1 ARG 118 HG3 0.06 0.17 -0.15 -0.04 1.67 1.71 1sg0B1 ARG 118 HD2 0.08 -0.13 -0.05 -0.04 3.22 3.08 1sg0B1 ARG 118 HD3 -0.01 0.22 -0.30 -0.04 3.22 3.09 1sg0B1 VAL 119 H -0.20 0.65 0.00 -0.55 8.24 8.15 1sg0B1 VAL 119 HA -0.24 0.05 0.62 -0.75 4.13 3.81 1sg0B1 VAL 119 HB -1.19 0.15 0.09 -0.04 2.12 1.12 1sg0B1 VAL 119 HG13 -0.61 -0.01 -0.19 -0.04 0.97 0.12 1sg0B1 VAL 119 HG23 -0.86 -0.03 0.05 -0.04 0.95 0.06 1sg0B1 LEU 120 H -0.07 0.40 -0.12 -0.55 8.37 8.04 1sg0B1 LEU 120 HA 0.22 0.12 0.55 -0.75 4.35 4.48 1sg0B1 LEU 120 HB2 0.13 0.12 0.16 -0.04 1.64 2.01 1sg0B1 LEU 120 HB3 0.22 -0.02 0.10 -0.04 1.64 1.90 1sg0B1 LEU 120 HG -0.00 -0.04 0.02 -0.04 1.64 1.57 1sg0B1 LEU 120 HD13 0.28 -0.01 -0.04 -0.04 0.93 1.11 1sg0B1 LEU 120 HD23 0.33 0.01 -0.13 -0.04 0.89 1.07 1sg0B1 CYS 121 H 0.03 0.40 -0.22 -0.55 8.50 8.16 1sg0B1 CYS 121 HA 0.11 0.12 0.50 -0.75 4.58 4.56 1sg0B1 CYS 121 HB2 -0.05 -0.13 0.04 -0.04 2.97 2.79 1sg0B1 CYS 121 HB3 -0.01 0.11 -0.04 -0.04 2.97 2.99 1sg0B1 GLN 122 H -0.19 0.06 0.15 -0.55 8.47 7.94 1sg0B1 GLN 122 HA -1.58 0.18 0.50 -0.75 4.36 2.71 1sg0B1 GLN 122 HB2 -0.44 -0.04 0.12 -0.04 2.15 1.75 1sg0B1 GLN 122 HB3 -0.72 -0.05 0.11 -0.04 2.02 1.31 1sg0B1 GLN 122 HG2 -1.14 0.04 0.01 -0.04 2.40 1.28 1sg0B1 GLN 122 HG3 -1.10 0.09 -0.04 -0.04 2.39 1.30 1sg0B1 GLN 122 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1sg0B1 GLN 122 HE22 -0.29 0.01 0.02 -0.04 7.69 7.38 1sg0B1 GLY 123 H -0.62 0.79 0.32 -0.55 8.43 8.37 1sg0B1 GLY 123 HA2 -0.08 -0.01 0.38 -0.51 4.01 3.80 1sg0B1 GLY 123 HA3 0.01 0.13 0.75 -0.51 4.01 4.39 1sg0B1 PHE 124 H -0.51 0.25 -0.63 -0.55 8.34 6.90 1sg0B1 PHE 124 HA -0.46 0.21 0.83 -0.75 4.62 4.44 1sg0B1 PHE 124 HB2 -1.19 -0.05 -0.01 -0.04 3.15 1.86 1sg0B1 PHE 124 HB3 -0.47 0.00 0.12 -0.04 3.06 2.68 1sg0B1 PHE 124 HD2 -0.04 -0.02 -0.00 -0.04 7.28 7.18 1sg0B1 PHE 124 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.26 1sg0B1 PHE 124 HZ 0.04 -0.00 -0.01 -0.04 7.32 7.31 1sg0B1 ALA 125 H -0.14 0.49 0.12 -0.55 8.40 8.32 1sg0B1 ALA 125 HA -0.43 0.21 0.67 -0.75 4.34 4.04 1sg0B1 ALA 125 HB3 0.17 0.01 -0.02 -0.04 1.41 1.53 1sg0B1 PHE 126 H -0.42 0.17 0.05 -0.55 8.34 7.58 1sg0B1 PHE 126 HA -0.17 0.10 0.67 -0.75 4.62 4.47 1sg0B1 PHE 126 HB2 -0.26 0.14 0.19 -0.04 3.15 3.18 1sg0B1 PHE 126 HB3 -0.19 0.09 -0.14 -0.04 3.06 2.78 1sg0B1 PHE 126 HD2 -0.00 0.08 -0.34 -0.04 7.28 6.97 1sg0B1 PHE 126 HE2 0.00 0.08 -0.17 -0.04 7.38 7.25 1sg0B1 PHE 126 HZ -0.03 -0.08 -0.06 -0.04 7.32 7.11 1sg0B1 ASP 127 H 0.06 0.77 0.22 -0.55 8.40 8.91 1sg0B1 ASP 127 HA -0.27 -0.00 0.75 -0.75 4.63 4.35 1sg0B1 ASP 127 HB2 -0.04 0.07 0.08 -0.04 2.71 2.77 1sg0B1 ASP 127 HB3 -0.01 0.11 0.01 -0.04 2.70 2.76 1sg0B1 ILE 128 H 0.03 0.19 0.00 -0.55 8.25 7.92 1sg0B1 ILE 128 HA 0.32 0.06 0.78 -0.75 4.18 4.58 1sg0B1 ILE 128 HB 0.09 -0.00 0.15 -0.04 1.89 2.08 1sg0B1 ILE 128 HG12 0.17 -0.06 -0.34 -0.04 1.49 1.21 1sg0B1 ILE 128 HG13 0.14 -0.03 -0.09 -0.04 1.21 1.18 1sg0B1 ILE 128 HG23 0.14 -0.00 -0.08 -0.04 0.93 0.94 1sg0B1 ILE 128 HD13 0.19 0.08 -0.19 -0.04 0.88 0.91 1sg0B1 PRO 129 HA 0.27 0.03 0.31 -0.51 4.44 4.54 1sg0B1 PRO 129 HB2 -0.07 0.03 0.01 -0.04 2.28 2.21 1sg0B1 PRO 129 HB3 0.04 -0.00 0.09 -0.04 2.02 2.10 1sg0B1 PRO 129 HG2 0.00 0.07 -0.03 -0.04 2.03 2.03 1sg0B1 PRO 129 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1sg0B1 PRO 129 HD2 0.04 0.14 0.40 -0.04 3.68 4.22 1sg0B1 PRO 129 HD3 0.07 0.05 0.15 -0.04 3.65 3.87 1sg0B1 GLY 130 H -0.30 -0.06 0.10 -0.55 8.43 7.63 1sg0B1 GLY 130 HA2 -0.14 0.10 0.25 -0.51 4.01 3.71 1sg0B1 GLY 130 HA3 -0.03 0.14 0.87 -0.51 4.01 4.47 1sg0B1 PHE 131 H -0.68 0.01 0.14 -0.55 8.34 7.26 1sg0B1 PHE 131 HA -0.45 0.33 0.79 -0.75 4.62 4.54 1sg0B1 PHE 131 HB2 -1.94 0.01 0.19 -0.04 3.15 1.37 1sg0B1 PHE 131 HB3 -0.91 0.09 -0.03 -0.04 3.06 2.17 1sg0B1 PHE 131 HD2 -0.18 0.17 -0.12 -0.04 7.28 7.10 1sg0B1 PHE 131 HE2 0.12 -0.03 0.01 -0.04 7.38 7.43 1sg0B1 PHE 131 HZ 0.07 -0.00 -0.00 -0.04 7.32 7.34 1sg0B1 TYR 132 H -0.66 0.61 0.38 -0.55 8.29 8.07 1sg0B1 TYR 132 HA -0.28 0.25 0.25 -0.75 4.56 4.02 1sg0B1 TYR 132 HB2 -0.16 0.06 -0.08 -0.04 3.06 2.84 1sg0B1 TYR 132 HB3 -0.24 -0.14 0.27 -0.04 2.98 2.82 1sg0B1 TYR 132 HD2 -0.33 0.02 -0.16 -0.04 7.15 6.64 1sg0B1 TYR 132 HE2 -0.43 0.06 -0.06 -0.04 6.85 6.37 1sg0B1 ASP 133 H 0.11 0.06 0.22 -0.55 8.40 8.23 1sg0B1 ASP 133 HA 0.14 0.15 0.35 -0.75 4.63 4.51 1sg0B1 ASP 133 HB2 0.03 -0.05 0.12 -0.04 2.71 2.78 1sg0B1 ASP 133 HB3 0.04 0.04 0.11 -0.04 2.70 2.85 1sg0B1 SER 134 H -0.11 0.37 -0.63 -0.55 8.46 7.55 1sg0B1 SER 134 HA -0.07 0.22 0.78 -0.75 4.49 4.67 1sg0B1 SER 134 HB2 -0.24 -0.11 0.06 -0.04 3.95 3.62 1sg0B1 SER 134 HB3 -0.13 -0.00 0.11 -0.04 3.93 3.87 1sg0B1 GLY 135 H -0.08 0.65 -0.51 -0.55 8.43 7.94 1sg0B1 GLY 135 HA2 -0.12 0.13 0.22 -0.51 4.01 3.73 1sg0B1 GLY 135 HA3 -0.12 0.03 -0.34 -0.51 4.01 3.07 1sg0B1 LEU 136 H -0.12 0.28 0.17 -0.55 8.37 8.16 1sg0B1 LEU 136 HA -0.13 0.06 0.40 -0.75 4.35 3.93 1sg0B1 LEU 136 HB2 -0.26 0.05 -0.32 -0.04 1.64 1.07 1sg0B1 LEU 136 HB3 -0.21 0.02 0.04 -0.04 1.64 1.45 1sg0B1 LEU 136 HG -0.12 -0.11 -0.16 -0.04 1.64 1.20 1sg0B1 LEU 136 HD13 -0.17 -0.06 -0.40 -0.04 0.93 0.26 1sg0B1 LEU 136 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.68 1sg0B1 LEU 137 H -0.24 0.64 -0.11 -0.55 8.37 8.11 1sg0B1 LEU 137 HA -0.30 0.20 0.75 -0.75 4.35 4.24 1sg0B1 LEU 137 HB2 -0.71 0.03 -0.09 -0.04 1.64 0.83 1sg0B1 LEU 137 HB3 -0.91 -0.08 0.04 -0.04 1.64 0.65 1sg0B1 LEU 137 HG -0.37 0.07 0.06 -0.04 1.64 1.36 1sg0B1 LEU 137 HD13 -0.17 -0.05 -0.06 -0.04 0.93 0.61 1sg0B1 LEU 137 HD23 -0.51 0.04 -0.16 -0.04 0.89 0.21 1sg0B1 GLN 138 H -0.15 0.27 -0.50 -0.55 8.47 7.56 1sg0B1 GLN 138 HA -0.07 0.35 0.40 -0.75 4.36 4.29 1sg0B1 GLN 138 HB2 -0.03 -0.11 0.07 -0.04 2.15 2.04 1sg0B1 GLN 138 HB3 -0.06 0.10 0.06 -0.04 2.02 2.08 1sg0B1 GLN 138 HG2 -0.08 0.08 -0.01 -0.04 2.40 2.34 1sg0B1 GLN 138 HG3 -0.05 -0.08 -0.14 -0.04 2.39 2.08 1sg0B1 GLN 138 HE21 -0.06 -0.19 -0.04 -0.04 6.97 6.65 1sg0B1 GLN 138 HE22 -0.07 0.54 -0.26 -0.04 7.69 7.86 1sg0B1 GLY 139 H -0.00 0.15 0.18 -0.55 8.43 8.21 1sg0B1 GLY 139 HA2 0.02 -0.09 0.38 -0.51 4.01 3.80 1sg0B1 GLY 139 HA3 -0.00 0.16 0.71 -0.51 4.01 4.36 1sg0B1 LYS 140 H -0.03 0.40 -0.30 -0.55 8.42 7.93 1sg0B1 LYS 140 HA 0.13 0.23 0.86 -0.75 4.32 4.79 1sg0B1 LYS 140 HB2 -0.18 0.10 0.02 -0.04 1.87 1.77 1sg0B1 LYS 140 HB3 0.29 -0.07 -0.07 -0.04 1.79 1.90 1sg0B1 LYS 140 HG2 0.07 0.13 -0.00 -0.04 1.46 1.62 1sg0B1 LYS 140 HG3 -0.06 0.02 -0.18 -0.04 1.46 1.20 1sg0B1 LYS 140 HD2 -0.25 -0.13 -0.05 -0.04 1.69 1.22 1sg0B1 LYS 140 HD3 0.13 -0.06 -0.08 -0.04 1.68 1.63 1sg0B1 LYS 140 HE2 -0.08 -0.05 -0.02 -0.04 2.99 2.80 1sg0B1 LYS 140 HE3 0.02 -0.12 -0.13 -0.04 2.99 2.72 1sg0B1 LEU 141 H 0.23 0.68 0.38 -0.55 8.37 9.12 1sg0B1 LEU 141 HA 0.18 0.26 1.07 -0.75 4.35 5.11 1sg0B1 LEU 141 HB2 0.10 -0.05 0.20 -0.04 1.64 1.84 1sg0B1 LEU 141 HB3 0.04 -0.08 0.06 -0.04 1.64 1.63 1sg0B1 LEU 141 HG 0.16 0.12 -0.02 -0.04 1.64 1.85 1sg0B1 LEU 141 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 1sg0B1 LEU 141 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1sg0B1 ALA 142 H 0.05 0.53 0.42 -0.55 8.40 8.85 1sg0B1 ALA 142 HA -0.10 0.28 0.97 -0.75 4.34 4.74 1sg0B1 ALA 142 HB3 -0.52 -0.01 -0.04 -0.04 1.41 0.80 1sg0B1 LEU 143 H 0.04 0.57 0.35 -0.55 8.37 8.78 1sg0B1 LEU 143 HA 0.02 0.17 0.73 -0.75 4.35 4.52 1sg0B1 LEU 143 HB2 0.01 0.06 -0.26 -0.04 1.64 1.40 1sg0B1 LEU 143 HB3 0.06 -0.06 -0.00 -0.04 1.64 1.59 1sg0B1 LEU 143 HG 0.04 0.22 -0.14 -0.04 1.64 1.73 1sg0B1 LEU 143 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 1sg0B1 LEU 143 HD23 0.06 -0.04 -0.49 -0.04 0.89 0.38 1sg0B1 LEU 144 H 0.03 0.24 0.10 -0.55 8.37 8.19 1sg0B1 LEU 144 HA 0.21 0.15 0.94 -0.75 4.35 4.89 1sg0B1 LEU 144 HB2 0.05 -0.04 0.14 -0.04 1.64 1.75 1sg0B1 LEU 144 HB3 0.18 0.00 -0.04 -0.04 1.64 1.74 1sg0B1 LEU 144 HG 0.05 0.02 -0.10 -0.04 1.64 1.57 1sg0B1 LEU 144 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 1sg0B1 LEU 144 HD23 0.05 0.02 -0.11 -0.04 0.89 0.80 1sg0B1 SER 145 H -0.08 0.88 0.36 -0.55 8.46 9.08 1sg0B1 SER 145 HA -0.47 0.21 1.03 -0.75 4.49 4.50 1sg0B1 SER 145 HB2 -0.61 0.02 -0.01 -0.04 3.95 3.31 1sg0B1 SER 145 HB3 -0.31 -0.02 0.23 -0.04 3.93 3.79 1sg0B1 VAL 146 H -0.41 0.62 0.27 -0.55 8.24 8.18 1sg0B1 VAL 146 HA -0.79 0.37 1.10 -0.75 4.13 4.05 1sg0B1 VAL 146 HB -0.31 -0.07 -0.04 -0.04 2.12 1.66 1sg0B1 VAL 146 HG13 -0.41 0.03 -0.09 -0.04 0.97 0.46 1sg0B1 VAL 146 HG23 -0.45 0.03 -0.26 -0.04 0.95 0.23 1sg0B1 THR 147 H -0.31 0.39 0.44 -0.55 8.28 8.25 1sg0B1 THR 147 HA -0.18 0.35 1.01 -0.75 4.39 4.82 1sg0B1 THR 147 HB 0.00 0.03 0.12 -0.04 4.32 4.44 1sg0B1 THR 147 HG23 0.06 0.00 -0.16 -0.04 1.22 1.08 1sg0B1 THR 148 H -0.11 0.42 0.31 -0.55 8.28 8.35 1sg0B1 THR 148 HA -0.05 0.20 1.13 -0.75 4.39 4.92 1sg0B1 THR 148 HB 0.14 -0.16 0.16 -0.04 4.32 4.42 1sg0B1 THR 148 HG23 -0.32 0.04 -0.29 -0.04 1.22 0.61 1sg0B1 GLY 149 H 0.07 0.12 0.26 -0.55 8.43 8.32 1sg0B1 GLY 149 HA2 0.01 0.11 0.84 -0.51 4.01 4.46 1sg0B1 GLY 149 HA3 0.01 0.07 0.38 -0.51 4.01 3.96 1sg0B1 GLY 150 H 0.21 -0.03 0.15 -0.55 8.43 8.22 1sg0B1 GLY 150 HA2 0.05 0.10 0.49 -0.51 4.01 4.14 1sg0B1 GLY 150 HA3 0.10 0.08 0.30 -0.51 4.01 3.98 1sg0B1 THR 151 H 0.01 0.10 0.16 -0.55 8.28 8.00 1sg0B1 THR 151 HA 0.10 0.19 0.51 -0.75 4.39 4.44 1sg0B1 THR 151 HB -0.05 -0.02 0.12 -0.04 4.32 4.33 1sg0B1 THR 151 HG23 -0.00 0.05 0.04 -0.04 1.22 1.27 1sg0B1 ALA 152 H -0.24 0.21 0.11 -0.55 8.40 7.94 1sg0B1 ALA 152 HA -1.32 0.14 0.36 -0.75 4.34 2.76 1sg0B1 ALA 152 HB3 -0.55 0.04 0.08 -0.04 1.41 0.93 1sg0B1 GLU 153 H -0.16 0.05 -0.18 -0.55 8.60 7.76 1sg0B1 GLU 153 HA -0.11 0.12 0.29 -0.75 4.29 3.84 1sg0B1 GLU 153 HB2 -0.08 -0.08 0.04 -0.04 2.09 1.93 1sg0B1 GLU 153 HB3 -0.07 0.06 -0.09 -0.04 1.99 1.86 1sg0B1 GLU 153 HG2 -0.09 -0.03 -0.00 -0.04 2.34 2.18 1sg0B1 GLU 153 HG3 -0.06 0.04 0.00 -0.04 2.34 2.28 1sg0B1 MET 154 H -0.10 0.04 -0.37 -0.55 8.47 7.48 1sg0B1 MET 154 HA -0.09 -0.02 0.49 -0.75 4.52 4.14 1sg0B1 MET 154 HB2 -0.21 0.14 0.07 -0.04 2.15 2.11 1sg0B1 MET 154 HB3 -0.24 -0.01 0.04 -0.04 2.03 1.78 1sg0B1 MET 154 HG2 -0.07 0.05 0.06 -0.04 2.63 2.63 1sg0B1 MET 154 HG3 -0.07 -0.06 0.04 -0.04 2.56 2.43 1sg0B1 MET 154 HE3 -0.02 0.03 0.07 -0.04 2.10 2.13 1sg0B1 TYR 155 H -0.05 0.29 -0.45 -0.55 8.29 7.54 1sg0B1 TYR 155 HA 0.02 0.43 0.59 -0.75 4.56 4.84 1sg0B1 TYR 155 HB2 -0.09 0.00 0.11 -0.04 3.06 3.04 1sg0B1 TYR 155 HB3 0.09 -0.17 0.19 -0.04 2.98 3.05 1sg0B1 TYR 155 HD2 0.20 0.19 -0.31 -0.04 7.15 7.20 1sg0B1 TYR 155 HE2 -0.20 -0.05 -0.06 -0.04 6.85 6.50 1sg0B1 THR 156 H -0.03 0.28 -0.54 -0.55 8.28 7.45 1sg0B1 THR 156 HA -0.10 0.12 0.80 -0.75 4.39 4.45 1sg0B1 THR 156 HB -0.07 -0.09 0.08 -0.04 4.32 4.20 1sg0B1 THR 156 HG23 -0.10 0.05 -0.14 -0.04 1.22 0.99 1sg0B1 LYS 157 H -0.10 0.19 0.13 -0.55 8.42 8.08 1sg0B1 LYS 157 HA 0.00 -0.00 0.42 -0.75 4.32 3.99 1sg0B1 LYS 157 HB2 -0.03 -0.06 0.18 -0.04 1.87 1.92 1sg0B1 LYS 157 HB3 0.03 0.09 0.01 -0.04 1.79 1.88 1sg0B1 LYS 157 HG2 0.04 0.03 0.11 -0.04 1.46 1.60 1sg0B1 LYS 157 HG3 -0.10 -0.03 0.12 -0.04 1.46 1.41 1sg0B1 LYS 157 HD2 0.00 0.05 0.04 -0.04 1.69 1.75 1sg0B1 LYS 157 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 1sg0B1 LYS 157 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 1sg0B1 LYS 157 HE3 0.11 0.03 0.04 -0.04 2.99 3.13 1sg0B1 THR 158 H -0.01 0.03 -0.14 -0.55 8.28 7.60 1sg0B1 THR 158 HA 0.02 0.19 0.60 -0.75 4.39 4.45 1sg0B1 THR 158 HB -0.00 0.03 0.12 -0.04 4.32 4.43 1sg0B1 THR 158 HG23 -0.00 -0.01 0.00 -0.04 1.22 1.17 1sg0B1 GLY 159 H -0.00 0.24 -0.69 -0.55 8.43 7.44 1sg0B1 GLY 159 HA2 -0.02 0.02 0.52 -0.51 4.01 4.02 1sg0B1 GLY 159 HA3 -0.03 0.05 0.35 -0.51 4.01 3.88 1sg0B1 VAL 160 H -0.03 0.03 0.24 -0.55 8.24 7.93 1sg0B1 VAL 160 HA 0.03 0.15 0.44 -0.75 4.13 3.98 1sg0B1 VAL 160 HB -0.01 -0.01 0.16 -0.04 2.12 2.23 1sg0B1 VAL 160 HG13 -0.04 -0.02 0.01 -0.04 0.97 0.88 1sg0B1 VAL 160 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 1sg0B1 ASN 161 H -0.05 0.36 -0.06 -0.55 8.53 8.23 1sg0B1 ASN 161 HA 0.25 0.12 0.73 -0.75 4.76 5.12 1sg0B1 ASN 161 HB2 -0.56 0.11 -0.28 -0.04 2.88 2.12 1sg0B1 ASN 161 HB3 -0.20 -0.02 -0.02 -0.04 2.79 2.51 1sg0B1 ASN 161 HD21 -0.19 -0.07 -0.03 -0.04 7.03 6.70 1sg0B1 ASN 161 HD22 -1.37 -0.01 -0.12 -0.04 7.74 6.19 1sg0B1 GLY 162 H 0.09 0.18 -0.31 -0.55 8.43 7.85 1sg0B1 GLY 162 HA2 0.20 0.18 0.28 -0.51 4.01 4.16 1sg0B1 GLY 162 HA3 0.42 0.09 0.51 -0.51 4.01 4.52 1sg0B1 ASP 163 H -0.66 0.11 -0.08 -0.55 8.40 7.22 1sg0B1 ASP 163 HA -0.19 0.16 -0.11 -0.75 4.63 3.73 1sg0B1 ASP 163 HB2 -0.56 -0.04 0.06 -0.04 2.71 2.12 1sg0B1 ASP 163 HB3 -1.27 0.04 0.06 -0.04 2.70 1.49 1sg0B1 SER 164 H -0.10 0.39 0.19 -0.55 8.46 8.40 1sg0B1 SER 164 HA -0.26 0.08 0.33 -0.75 4.49 3.87 1sg0B1 SER 164 HB2 -0.28 -0.02 0.01 -0.04 3.95 3.62 1sg0B1 SER 164 HB3 0.16 0.04 0.14 -0.04 3.93 4.23 1sg0B1 ARG 165 H -0.36 0.08 -0.24 -0.55 8.46 7.39 1sg0B1 ARG 165 HA -0.21 0.04 0.38 -0.75 4.34 3.79 1sg0B1 ARG 165 HB2 -0.39 0.10 0.09 -0.04 1.90 1.65 1sg0B1 ARG 165 HB3 -0.37 0.01 0.10 -0.04 1.80 1.50 1sg0B1 ARG 165 HG2 -0.52 -0.02 0.01 -0.04 1.67 1.11 1sg0B1 ARG 165 HG3 -0.46 -0.11 0.05 -0.04 1.67 1.12 1sg0B1 ARG 165 HD2 -0.85 0.03 0.06 -0.04 3.22 2.43 1sg0B1 ARG 165 HD3 -2.09 0.11 0.01 -0.04 3.22 1.21 1sg0B1 TYR 166 H -0.16 0.34 -0.40 -0.55 8.29 7.52 1sg0B1 TYR 166 HA 0.29 0.06 0.35 -0.75 4.56 4.51 1sg0B1 TYR 166 HB2 0.21 0.15 0.05 -0.04 3.06 3.44 1sg0B1 TYR 166 HB3 0.31 -0.03 -0.02 -0.04 2.98 3.20 1sg0B1 TYR 166 HD2 0.23 0.12 0.01 -0.04 7.15 7.46 1sg0B1 TYR 166 HE2 0.11 0.08 0.12 -0.04 6.85 7.12 1sg0B1 PHE 167 H -0.01 0.29 -0.18 -0.55 8.34 7.88 1sg0B1 PHE 167 HA 0.34 0.12 0.57 -0.75 4.62 4.90 1sg0B1 PHE 167 HB2 0.18 0.20 0.20 -0.04 3.15 3.68 1sg0B1 PHE 167 HB3 0.00 -0.00 0.08 -0.04 3.06 3.10 1sg0B1 PHE 167 HD2 -0.15 0.03 -0.30 -0.04 7.28 6.82 1sg0B1 PHE 167 HE2 -0.59 -0.07 -0.11 -0.04 7.38 6.58 1sg0B1 PHE 167 HZ -0.42 -0.08 -0.11 -0.04 7.32 6.67 1sg0B1 LEU 168 H 0.02 0.34 -0.50 -0.55 8.37 7.68 1sg0B1 LEU 168 HA 0.29 0.06 0.53 -0.75 4.35 4.48 1sg0B1 LEU 168 HB2 0.32 0.20 0.08 -0.04 1.64 2.20 1sg0B1 LEU 168 HB3 0.25 -0.09 0.06 -0.04 1.64 1.82 1sg0B1 LEU 168 HG -0.53 0.20 -0.03 -0.04 1.64 1.23 1sg0B1 LEU 168 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 1sg0B1 LEU 168 HD23 0.14 -0.02 -0.08 -0.04 0.89 0.89 1sg0B1 TRP 169 H 0.49 0.41 -0.28 -0.55 7.97 8.05 1sg0B1 TRP 169 HA -0.26 -0.05 0.31 -0.75 4.62 3.87 1sg0B1 TRP 169 HB2 0.09 0.07 0.13 -0.04 3.23 3.48 1sg0B1 TRP 169 HB3 0.25 0.16 0.14 -0.04 3.23 3.74 1sg0B1 TRP 169 HD1 0.17 0.05 -0.09 -0.04 7.22 7.31 1sg0B1 TRP 169 HE1 0.12 0.01 -0.06 -0.04 10.20 10.23 1sg0B1 TRP 169 HE3 -1.32 0.03 -0.06 -0.04 7.59 6.19 1sg0B1 TRP 169 HZ2 -0.02 0.03 -0.05 -0.04 7.44 7.35 1sg0B1 TRP 169 HZ3 -0.24 -0.02 -0.51 -0.04 7.13 6.32 1sg0B1 TRP 169 HH2 -0.56 -0.04 -0.08 -0.04 7.19 6.47 1sg0B1 PRO 170 HA -0.13 0.01 0.44 -0.51 4.44 4.25 1sg0B1 PRO 170 HB2 0.11 0.05 0.00 -0.04 2.28 2.39 1sg0B1 PRO 170 HB3 0.07 0.02 0.05 -0.04 2.02 2.13 1sg0B1 PRO 170 HG2 0.26 0.11 0.06 -0.04 2.03 2.42 1sg0B1 PRO 170 HG3 0.31 0.01 0.04 -0.04 2.03 2.35 1sg0B1 PRO 170 HD2 0.33 0.35 -0.14 -0.04 3.68 4.18 1sg0B1 PRO 170 HD3 0.53 0.15 0.07 -0.04 3.65 4.36 1sg0B1 LEU 171 H 0.10 0.25 -0.35 -0.55 8.37 7.83 1sg0B1 LEU 171 HA -0.06 0.08 0.47 -0.75 4.35 4.08 1sg0B1 LEU 171 HB2 0.09 0.08 0.12 -0.04 1.64 1.90 1sg0B1 LEU 171 HB3 -0.06 -0.02 -0.03 -0.04 1.64 1.48 1sg0B1 LEU 171 HG 0.10 0.06 0.02 -0.04 1.64 1.78 1sg0B1 LEU 171 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.93 1sg0B1 LEU 171 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.64 1sg0B1 GLN 172 H 0.09 0.78 0.11 -0.55 8.47 8.90 1sg0B1 GLN 172 HA 0.01 0.06 0.46 -0.75 4.36 4.13 1sg0B1 GLN 172 HB2 0.30 0.01 0.01 -0.04 2.15 2.43 1sg0B1 GLN 172 HB3 0.07 0.01 -0.03 -0.04 2.02 2.03 1sg0B1 GLN 172 HG2 0.04 -0.02 -0.03 -0.04 2.40 2.34 1sg0B1 GLN 172 HG3 0.16 0.07 0.08 -0.04 2.39 2.65 1sg0B1 GLN 172 HE21 -0.25 0.00 -0.06 -0.04 6.97 6.62 1sg0B1 GLN 172 HE22 0.47 -0.01 -0.11 -0.04 7.69 8.00 1sg0B1 HIS 173 H -0.16 0.45 -0.02 -0.55 8.41 8.13 1sg0B1 HIS 173 HA 0.01 0.13 0.69 -0.75 4.63 4.71 1sg0B1 HIS 173 HB2 -0.75 -0.05 -0.03 -0.04 3.26 2.39 1sg0B1 HIS 173 HB3 -1.66 0.09 0.11 -0.04 3.20 1.70 1sg0B1 HIS 173 HD2 -0.68 -0.00 -0.17 -0.04 6.97 6.07 1sg0B1 HIS 173 HE1 -0.31 0.00 0.01 -0.04 7.75 7.40 1sg0B1 GLY 174 H -0.42 0.35 0.06 -0.55 8.43 7.87 1sg0B1 GLY 174 HA2 -0.27 -0.00 0.33 -0.51 4.01 3.56 1sg0B1 GLY 174 HA3 -0.25 0.03 0.35 -0.51 4.01 3.63 1sg0B1 THR 175 H -0.11 0.09 -0.58 -0.55 8.28 7.13 1sg0B1 THR 175 HA -0.09 0.22 0.98 -0.75 4.39 4.74 1sg0B1 THR 175 HB -0.07 0.15 0.22 -0.04 4.32 4.57 1sg0B1 THR 175 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1sg0B1 LEU 176 H -0.00 0.55 0.11 -0.55 8.37 8.48 1sg0B1 LEU 176 HA 0.32 0.06 0.36 -0.75 4.35 4.34 1sg0B1 LEU 176 HB2 0.03 0.11 0.21 -0.04 1.64 1.95 1sg0B1 LEU 176 HB3 0.02 0.00 -0.06 -0.04 1.64 1.57 1sg0B1 LEU 176 HG -0.12 0.14 0.06 -0.04 1.64 1.68 1sg0B1 LEU 176 HD13 -0.14 -0.04 -0.15 -0.04 0.93 0.56 1sg0B1 LEU 176 HD23 -0.27 -0.00 -0.09 -0.04 0.89 0.48 1sg0B1 HIS 177 H 0.16 0.61 0.11 -0.55 8.41 8.75 1sg0B1 HIS 177 HA 0.12 0.26 0.39 -0.75 4.63 4.65 1sg0B1 HIS 177 HB2 0.07 0.03 0.18 -0.04 3.26 3.50 1sg0B1 HIS 177 HB3 -0.01 0.10 0.22 -0.04 3.20 3.47 1sg0B1 HIS 177 HD2 0.13 0.08 -0.05 -0.04 6.97 7.09 1sg0B1 HIS 177 HE1 0.09 -0.04 0.03 -0.04 7.75 7.79 1sg0B1 PHE 178 H 0.05 0.28 -0.45 -0.55 8.34 7.67 1sg0B1 PHE 178 HA -0.90 -0.16 0.43 -0.75 4.62 3.24 1sg0B1 PHE 178 HB2 -0.61 0.06 0.00 -0.04 3.15 2.55 1sg0B1 PHE 178 HB3 -0.34 0.22 -0.03 -0.04 3.06 2.86 1sg0B1 PHE 178 HD2 -1.04 0.04 -0.08 -0.04 7.28 6.15 1sg0B1 PHE 178 HE2 -1.62 -0.03 -0.06 -0.04 7.38 5.63 1sg0B1 PHE 178 HZ -0.86 -0.04 -0.07 -0.04 7.32 6.31 1sg0B1 CYS 179 H 0.13 0.40 -0.41 -0.55 8.50 8.07 1sg0B1 CYS 179 HA -0.05 0.10 0.65 -0.75 4.58 4.54 1sg0B1 CYS 179 HB2 0.26 0.06 0.10 -0.04 2.97 3.34 1sg0B1 CYS 179 HB3 0.00 -0.00 0.17 -0.04 2.97 3.10 1sg0B1 GLY 180 H 0.06 0.49 -0.41 -0.55 8.43 8.02 1sg0B1 GLY 180 HA2 0.04 0.19 0.25 -0.51 4.01 3.97 1sg0B1 GLY 180 HA3 -0.09 0.04 0.49 -0.51 4.01 3.94 1sg0B1 PHE 181 H 0.18 0.25 -0.22 -0.55 8.34 8.00 1sg0B1 PHE 181 HA 0.05 0.27 0.30 -0.75 4.62 4.48 1sg0B1 PHE 181 HB2 0.08 -0.04 -0.21 -0.04 3.15 2.94 1sg0B1 PHE 181 HB3 0.07 -0.02 -0.31 -0.04 3.06 2.75 1sg0B1 PHE 181 HD2 0.10 0.05 -0.30 -0.04 7.28 7.10 1sg0B1 PHE 181 HE2 0.18 0.00 -0.14 -0.04 7.38 7.38 1sg0B1 PHE 181 HZ 0.25 -0.04 -0.10 -0.04 7.32 7.39 1sg0B1 LYS 182 H 0.21 0.77 0.38 -0.55 8.42 9.22 1sg0B1 LYS 182 HA -0.00 0.04 0.70 -0.75 4.32 4.30 1sg0B1 LYS 182 HB2 0.08 0.05 0.15 -0.04 1.87 2.10 1sg0B1 LYS 182 HB3 0.01 -0.06 0.04 -0.04 1.79 1.75 1sg0B1 LYS 182 HG2 0.01 -0.04 0.04 -0.04 1.46 1.44 1sg0B1 LYS 182 HG3 0.05 0.06 0.05 -0.04 1.46 1.58 1sg0B1 LYS 182 HD2 0.06 0.09 -0.08 -0.04 1.69 1.71 1sg0B1 LYS 182 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 1sg0B1 LYS 182 HE2 0.02 -0.04 0.03 -0.04 2.99 2.95 1sg0B1 LYS 182 HE3 0.03 -0.07 0.05 -0.04 2.99 2.95 1sg0B1 VAL 183 H -0.08 0.16 0.11 -0.55 8.24 7.87 1sg0B1 VAL 183 HA -0.02 0.23 1.01 -0.75 4.13 4.59 1sg0B1 VAL 183 HB -0.17 -0.08 0.11 -0.04 2.12 1.94 1sg0B1 VAL 183 HG13 -0.11 0.02 -0.13 -0.04 0.97 0.71 1sg0B1 VAL 183 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.79 1sg0B1 LEU 184 H -0.04 0.65 0.36 -0.55 8.37 8.80 1sg0B1 LEU 184 HA -0.07 0.06 0.61 -0.75 4.35 4.20 1sg0B1 LEU 184 HB2 -0.03 -0.01 0.04 -0.04 1.64 1.60 1sg0B1 LEU 184 HB3 -0.03 -0.00 0.04 -0.04 1.64 1.60 1sg0B1 LEU 184 HG -0.03 -0.00 -0.04 -0.04 1.64 1.53 1sg0B1 LEU 184 HD13 -0.12 0.00 -0.11 -0.04 0.93 0.66 1sg0B1 LEU 184 HD23 -0.03 0.00 -0.29 -0.04 0.89 0.53 1sg0B1 ALA 185 H -0.03 0.15 0.14 -0.55 8.40 8.12 1sg0B1 ALA 185 HA -0.04 0.03 0.40 -0.75 4.34 3.97 1sg0B1 ALA 185 HB3 0.07 0.01 0.10 -0.04 1.41 1.54 1sg0B1 PRO 186 HA -0.03 0.11 0.58 -0.51 4.44 4.60 1sg0B1 PRO 186 HB2 -0.04 -0.02 -0.04 -0.04 2.28 2.13 1sg0B1 PRO 186 HB3 0.02 -0.03 0.13 -0.04 2.02 2.10 1sg0B1 PRO 186 HG2 0.07 -0.02 0.03 -0.04 2.03 2.07 1sg0B1 PRO 186 HG3 0.16 -0.01 0.03 -0.04 2.03 2.17 1sg0B1 PRO 186 HD2 0.22 0.05 0.21 -0.04 3.68 4.12 1sg0B1 PRO 186 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 1sg0B1 GLN 187 H -0.18 0.68 0.36 -0.55 8.47 8.78 1sg0B1 GLN 187 HA -0.11 0.16 0.84 -0.75 4.36 4.49 1sg0B1 GLN 187 HB2 -0.25 0.10 0.02 -0.04 2.15 1.98 1sg0B1 GLN 187 HB3 -0.73 -0.10 0.25 -0.04 2.02 1.40 1sg0B1 GLN 187 HG2 -1.06 -0.02 -0.04 -0.04 2.40 1.23 1sg0B1 GLN 187 HG3 -0.42 -0.06 -0.24 -0.04 2.39 1.62 1sg0B1 GLN 187 HE21 0.13 0.02 -0.14 -0.04 6.97 6.94 1sg0B1 GLN 187 HE22 0.02 -0.04 -0.12 -0.04 7.69 7.52 1sg0B1 ILE 188 H -0.17 0.25 0.01 -0.55 8.25 7.80 1sg0B1 ILE 188 HA -0.38 0.32 1.09 -0.75 4.18 4.45 1sg0B1 ILE 188 HB -0.45 -0.01 0.09 -0.04 1.89 1.47 1sg0B1 ILE 188 HG12 -0.22 0.03 -0.23 -0.04 1.49 1.03 1sg0B1 ILE 188 HG13 -0.16 0.02 -0.34 -0.04 1.21 0.69 1sg0B1 ILE 188 HG23 -1.12 -0.03 -0.25 -0.04 0.93 -0.51 1sg0B1 ILE 188 HD13 -0.17 -0.00 -0.11 -0.04 0.88 0.56 1sg0B1 SER 189 H -0.31 0.82 0.26 -0.55 8.46 8.69 1sg0B1 SER 189 HA -0.07 0.12 0.76 -0.75 4.49 4.55 1sg0B1 SER 189 HB2 0.03 -0.06 0.18 -0.04 3.95 4.06 1sg0B1 SER 189 HB3 0.21 -0.02 0.02 -0.04 3.93 4.10 1sg0B1 PHE 190 H 0.06 0.24 0.05 -0.55 8.34 8.14 1sg0B1 PHE 190 HA -0.03 -0.01 0.47 -0.75 4.62 4.30 1sg0B1 PHE 190 HB2 -0.01 0.02 0.11 -0.04 3.15 3.23 1sg0B1 PHE 190 HB3 0.02 -0.09 -0.03 -0.04 3.06 2.92 1sg0B1 PHE 190 HD2 0.05 0.10 -0.07 -0.04 7.28 7.32 1sg0B1 PHE 190 HE2 -0.11 0.04 -0.05 -0.04 7.38 7.22 1sg0B1 PHE 190 HZ -0.09 0.01 0.01 -0.04 7.32 7.21 1sg0B1 ALA 191 H 0.14 0.15 0.01 -0.55 8.40 8.14 1sg0B1 ALA 191 HA -0.00 0.31 0.42 -0.75 4.34 4.31 1sg0B1 ALA 191 HB3 0.05 -0.01 -0.18 -0.04 1.41 1.22 1sg0B1 PRO 192 HA -0.32 0.10 0.46 -0.51 4.44 4.17 1sg0B1 PRO 192 HB2 -0.99 0.01 -0.01 -0.04 2.28 1.25 1sg0B1 PRO 192 HB3 -1.42 0.06 0.03 -0.04 2.02 0.65 1sg0B1 PRO 192 HG2 -0.24 -0.04 0.08 -0.04 2.03 1.79 1sg0B1 PRO 192 HG3 -0.33 -0.01 0.04 -0.04 2.03 1.69 1sg0B1 PRO 192 HD2 -0.11 0.43 0.30 -0.04 3.68 4.26 1sg0B1 PRO 192 HD3 -0.20 0.25 -0.18 -0.04 3.65 3.48 1sg0B1 GLU 193 H -0.12 0.11 -0.16 -0.55 8.60 7.88 1sg0B1 GLU 193 HA -0.08 0.10 0.45 -0.75 4.29 4.01 1sg0B1 GLU 193 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.08 1sg0B1 GLU 193 HB3 -0.03 0.05 0.04 -0.04 1.99 2.00 1sg0B1 GLU 193 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 1sg0B1 GLU 193 HG3 -0.06 -0.08 0.04 -0.04 2.34 2.20 1sg0B1 ILE 194 H -0.05 0.10 -0.28 -0.55 8.25 7.46 1sg0B1 ILE 194 HA -0.03 0.11 0.60 -0.75 4.18 4.11 1sg0B1 ILE 194 HB -0.02 0.08 0.08 -0.04 1.89 1.98 1sg0B1 ILE 194 HG12 -0.02 0.03 -0.00 -0.04 1.49 1.46 1sg0B1 ILE 194 HG13 -0.02 -0.08 -0.00 -0.04 1.21 1.07 1sg0B1 ILE 194 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1sg0B1 ILE 194 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 1sg0B1 ALA 195 H -0.07 0.18 -0.16 -0.55 8.40 7.81 1sg0B1 ALA 195 HA -0.03 -0.04 0.40 -0.75 4.34 3.92 1sg0B1 ALA 195 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1sg0B1 SER 196 H -0.01 -0.02 0.18 -0.55 8.46 8.06 1sg0B1 SER 196 HA -0.01 0.28 0.63 -0.75 4.49 4.64 1sg0B1 SER 196 HB2 0.00 -0.04 0.21 -0.04 3.95 4.08 1sg0B1 SER 196 HB3 -0.00 0.14 0.14 -0.04 3.93 4.17 1sg0B1 GLU 197 H 0.00 0.20 0.18 -0.55 8.60 8.44 1sg0B1 GLU 197 HA 0.02 0.15 0.40 -0.75 4.29 4.10 1sg0B1 GLU 197 HB2 0.01 0.07 0.16 -0.04 2.09 2.30 1sg0B1 GLU 197 HB3 0.01 -0.05 0.16 -0.04 1.99 2.07 1sg0B1 GLU 197 HG2 0.02 0.04 -0.00 -0.04 2.34 2.36 1sg0B1 GLU 197 HG3 0.02 -0.02 -0.17 -0.04 2.34 2.14 1sg0B1 GLU 198 H 0.01 0.10 -0.07 -0.55 8.60 8.10 1sg0B1 GLU 198 HA 0.03 0.13 0.42 -0.75 4.29 4.11 1sg0B1 GLU 198 HB2 0.01 -0.06 0.08 -0.04 2.09 2.09 1sg0B1 GLU 198 HB3 0.02 0.08 -0.02 -0.04 1.99 2.02 1sg0B1 GLU 198 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 1sg0B1 GLU 198 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 1sg0B1 GLU 199 H 0.01 0.01 -0.25 -0.55 8.60 7.82 1sg0B1 GLU 199 HA 0.03 0.09 0.41 -0.75 4.29 4.06 1sg0B1 GLU 199 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.18 1sg0B1 GLU 199 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1sg0B1 GLU 199 HG2 0.01 0.07 0.04 -0.04 2.34 2.43 1sg0B1 GLU 199 HG3 0.01 -0.07 0.08 -0.04 2.34 2.31 1sg0B1 ARG 200 H 0.02 0.61 -0.25 -0.55 8.46 8.30 1sg0B1 ARG 200 HA 0.06 0.01 0.44 -0.75 4.34 4.10 1sg0B1 ARG 200 HB2 0.07 0.12 0.15 -0.04 1.90 2.20 1sg0B1 ARG 200 HB3 0.22 -0.06 -0.02 -0.04 1.80 1.90 1sg0B1 ARG 200 HG2 -0.28 -0.12 0.04 -0.04 1.67 1.27 1sg0B1 ARG 200 HG3 -0.07 0.06 -0.11 -0.04 1.67 1.50 1sg0B1 ARG 200 HD2 0.01 -0.12 -0.05 -0.04 3.22 3.02 1sg0B1 ARG 200 HD3 -0.09 0.24 -0.05 -0.04 3.22 3.28 1sg0B1 LYS 201 H 0.08 0.54 -0.06 -0.55 8.42 8.42 1sg0B1 LYS 201 HA 0.09 0.02 0.41 -0.75 4.32 4.09 1sg0B1 LYS 201 HB2 0.05 0.09 0.14 -0.04 1.87 2.11 1sg0B1 LYS 201 HB3 0.04 -0.02 0.05 -0.04 1.79 1.81 1sg0B1 LYS 201 HG2 0.05 -0.03 0.04 -0.04 1.46 1.48 1sg0B1 LYS 201 HG3 0.05 0.23 0.12 -0.04 1.46 1.83 1sg0B1 LYS 201 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.58 1sg0B1 LYS 201 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1sg0B1 LYS 201 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1sg0B1 LYS 201 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89 1sg0B1 GLY 202 H 0.07 0.43 -0.39 -0.55 8.43 7.99 1sg0B1 GLY 202 HA2 0.05 0.02 0.41 -0.51 4.01 3.99 1sg0B1 GLY 202 HA3 0.06 0.06 0.30 -0.51 4.01 3.92 1sg0B1 MET 203 H 0.13 0.52 -0.07 -0.55 8.47 8.51 1sg0B1 MET 203 HA 0.11 0.04 0.45 -0.75 4.52 4.36 1sg0B1 MET 203 HB2 0.38 0.11 0.16 -0.04 2.15 2.76 1sg0B1 MET 203 HB3 0.24 -0.06 0.01 -0.04 2.03 2.18 1sg0B1 MET 203 HG2 0.09 -0.03 0.05 -0.04 2.63 2.71 1sg0B1 MET 203 HG3 0.08 0.19 0.09 -0.04 2.56 2.88 1sg0B1 MET 203 HE3 -0.20 0.03 -0.13 -0.04 2.10 1.75 1sg0B1 VAL 204 H 0.15 0.45 -0.24 -0.55 8.24 8.05 1sg0B1 VAL 204 HA 0.02 0.02 0.43 -0.75 4.13 3.85 1sg0B1 VAL 204 HB 0.03 0.12 0.14 -0.04 2.12 2.37 1sg0B1 VAL 204 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 1sg0B1 VAL 204 HG23 -0.16 0.06 -0.01 -0.04 0.95 0.80 1sg0B1 ALA 205 H 0.06 0.62 -0.07 -0.55 8.40 8.47 1sg0B1 ALA 205 HA 0.02 0.01 0.41 -0.75 4.34 4.04 1sg0B1 ALA 205 HB3 0.03 0.02 0.10 -0.04 1.41 1.53 1sg0B1 ALA 206 H 0.09 0.48 -0.30 -0.55 8.40 8.13 1sg0B1 ALA 206 HA 0.06 0.02 0.40 -0.75 4.34 4.07 1sg0B1 ALA 206 HB3 0.09 0.03 0.08 -0.04 1.41 1.58 1sg0B1 TRP 207 H 0.25 0.39 -0.31 -0.55 7.97 7.76 1sg0B1 TRP 207 HA -0.05 0.03 0.43 -0.75 4.62 4.27 1sg0B1 TRP 207 HB2 -0.06 0.01 0.10 -0.04 3.23 3.24 1sg0B1 TRP 207 HB3 -0.08 0.17 0.20 -0.04 3.23 3.48 1sg0B1 TRP 207 HD1 -0.13 -0.04 0.04 -0.04 7.22 7.05 1sg0B1 TRP 207 HE1 -0.10 0.12 -0.06 -0.04 10.20 10.12 1sg0B1 TRP 207 HE3 -0.07 0.00 0.04 -0.04 7.59 7.52 1sg0B1 TRP 207 HZ2 -0.09 -0.01 -0.10 -0.04 7.44 7.19 1sg0B1 TRP 207 HZ3 -0.09 0.06 -0.09 -0.04 7.13 6.98 1sg0B1 TRP 207 HH2 -0.10 0.03 -0.12 -0.04 7.19 6.95 1sg0B1 SER 208 H 0.05 0.51 -0.03 -0.55 8.46 8.45 1sg0B1 SER 208 HA -0.37 0.03 0.32 -0.75 4.49 3.71 1sg0B1 SER 208 HB2 -0.11 -0.00 0.01 -0.04 3.95 3.80 1sg0B1 SER 208 HB3 -0.09 -0.03 0.08 -0.04 3.93 3.84 1sg0B1 GLN 209 H -0.02 0.62 -0.25 -0.55 8.47 8.27 1sg0B1 GLN 209 HA -0.05 0.01 0.38 -0.75 4.36 3.94 1sg0B1 GLN 209 HB2 -0.00 0.03 0.10 -0.04 2.15 2.23 1sg0B1 GLN 209 HB3 0.01 0.08 0.14 -0.04 2.02 2.20 1sg0B1 GLN 209 HG2 -0.01 0.01 -0.20 -0.04 2.40 2.16 1sg0B1 GLN 209 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.32 1sg0B1 GLN 209 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.86 1sg0B1 GLN 209 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 1sg0B1 ARG 210 H -0.01 0.53 -0.20 -0.55 8.46 8.22 1sg0B1 ARG 210 HA -0.03 0.00 0.38 -0.75 4.34 3.94 1sg0B1 ARG 210 HB2 0.09 0.01 0.12 -0.04 1.90 2.08 1sg0B1 ARG 210 HB3 0.08 0.10 0.15 -0.04 1.80 2.09 1sg0B1 ARG 210 HG2 -0.04 -0.01 -0.29 -0.04 1.67 1.28 1sg0B1 ARG 210 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 1sg0B1 ARG 210 HD2 0.16 -0.04 -0.05 -0.04 3.22 3.25 1sg0B1 ARG 210 HD3 0.40 -0.02 -0.07 -0.04 3.22 3.48 1sg0B1 LEU 211 H -0.36 0.53 -0.22 -0.55 8.37 7.76 1sg0B1 LEU 211 HA -0.40 -0.03 0.34 -0.75 4.35 3.51 1sg0B1 LEU 211 HB2 -0.46 0.16 0.09 -0.04 1.64 1.39 1sg0B1 LEU 211 HB3 -0.41 -0.04 -0.02 -0.04 1.64 1.13 1sg0B1 LEU 211 HG -1.51 0.17 -0.01 -0.04 1.64 0.25 1sg0B1 LEU 211 HD13 -1.04 -0.02 -0.08 -0.04 0.93 -0.25 1sg0B1 LEU 211 HD23 -0.79 -0.02 -0.06 -0.04 0.89 -0.01 1sg0B1 GLN 212 H -0.14 0.37 -0.48 -0.55 8.47 7.67 1sg0B1 GLN 212 HA -0.05 0.03 0.36 -0.75 4.36 3.94 1sg0B1 GLN 212 HB2 -0.05 0.21 0.12 -0.04 2.15 2.39 1sg0B1 GLN 212 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.91 1sg0B1 GLN 212 HG2 -0.05 -0.04 0.03 -0.04 2.40 2.30 1sg0B1 GLN 212 HG3 -0.08 0.19 0.10 -0.04 2.39 2.55 1sg0B1 GLN 212 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.82 1sg0B1 GLN 212 HE22 -0.05 0.00 -0.10 -0.04 7.69 7.50 1sg0B1 THR 213 H -0.08 0.42 -0.31 -0.55 8.28 7.76 1sg0B1 THR 213 HA 0.02 0.22 0.93 -0.75 4.39 4.80 1sg0B1 THR 213 HB 0.00 -0.06 0.15 -0.04 4.32 4.37 1sg0B1 THR 213 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.04 1sg0B1 ILE 214 H -0.23 0.43 -0.25 -0.55 8.25 7.66 1sg0B1 ILE 214 HA -0.20 0.03 0.32 -0.75 4.18 3.57 1sg0B1 ILE 214 HB -0.42 -0.01 0.09 -0.04 1.89 1.51 1sg0B1 ILE 214 HG12 -0.47 -0.04 -0.09 -0.04 1.49 0.86 1sg0B1 ILE 214 HG13 -0.49 0.03 -0.08 -0.04 1.21 0.62 1sg0B1 ILE 214 HG23 -1.25 0.03 -0.12 -0.04 0.93 -0.44 1sg0B1 ILE 214 HD13 -0.14 -0.02 -0.06 -0.04 0.88 0.62 1sg0B1 TRP 215 H -0.15 0.16 -0.32 -0.55 7.97 7.10 1sg0B1 TRP 215 HA -0.01 0.13 0.43 -0.75 4.62 4.42 1sg0B1 TRP 215 HB2 -0.02 0.01 -0.02 -0.04 3.23 3.16 1sg0B1 TRP 215 HB3 -0.01 0.04 0.08 -0.04 3.23 3.30 1sg0B1 TRP 215 HD1 -0.04 0.07 -0.02 -0.04 7.22 7.19 1sg0B1 TRP 215 HE1 -0.05 0.00 -0.04 -0.04 10.20 10.07 1sg0B1 TRP 215 HE3 -0.00 0.06 -0.02 -0.04 7.59 7.58 1sg0B1 TRP 215 HZ2 -0.03 -0.03 -0.14 -0.04 7.44 7.20 1sg0B1 TRP 215 HZ3 0.01 0.07 -0.11 -0.04 7.13 7.06 1sg0B1 TRP 215 HH2 -0.00 -0.00 -0.14 -0.04 7.19 7.00 1sg0B1 LYS 216 H 0.05 0.42 -0.47 -0.55 8.42 7.86 1sg0B1 LYS 216 HA 0.09 0.16 0.75 -0.75 4.32 4.56 1sg0B1 LYS 216 HB2 0.03 0.12 0.06 -0.04 1.87 2.05 1sg0B1 LYS 216 HB3 0.04 -0.08 0.11 -0.04 1.79 1.82 1sg0B1 LYS 216 HG2 0.07 0.02 -0.05 -0.04 1.46 1.46 1sg0B1 LYS 216 HG3 0.10 -0.05 -0.11 -0.04 1.46 1.36 1sg0B1 LYS 216 HD2 0.03 -0.01 0.02 -0.04 1.69 1.70 1sg0B1 LYS 216 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1sg0B1 LYS 216 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 1sg0B1 LYS 216 HE3 0.06 0.04 -0.00 -0.04 2.99 3.04 1sg0B1 GLU 217 H -0.01 0.29 -0.23 -0.55 8.60 8.11 1sg0B1 GLU 217 HA 0.01 0.00 0.53 -0.75 4.29 4.07 1sg0B1 GLU 217 HB2 -0.06 0.19 0.10 -0.04 2.09 2.28 1sg0B1 GLU 217 HB3 -0.02 0.02 0.01 -0.04 1.99 1.95 1sg0B1 GLU 217 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 1sg0B1 GLU 217 HG3 -0.05 0.09 0.00 -0.04 2.34 2.35 1sg0B1 GLU 218 H 0.01 0.06 0.19 -0.55 8.60 8.31 1sg0B1 GLU 218 HA 0.01 0.21 0.76 -0.75 4.29 4.52 1sg0B1 GLU 218 HB2 0.01 -0.10 0.10 -0.04 2.09 2.06 1sg0B1 GLU 218 HB3 0.00 0.09 0.06 -0.04 1.99 2.11 1sg0B1 GLU 218 HG2 0.02 0.03 -0.04 -0.04 2.34 2.31 1sg0B1 GLU 218 HG3 0.02 -0.07 0.02 -0.04 2.34 2.26 1sg0B1 PRO 219 HA -0.07 0.03 0.47 -0.51 4.44 4.37 1sg0B1 PRO 219 HB2 -0.08 0.03 0.01 -0.04 2.28 2.20 1sg0B1 PRO 219 HB3 -0.03 0.00 -0.21 -0.04 2.02 1.74 1sg0B1 PRO 219 HG2 -0.04 -0.00 0.00 -0.04 2.03 1.95 1sg0B1 PRO 219 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 1sg0B1 PRO 219 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 1sg0B1 PRO 219 HD3 0.01 0.22 0.10 -0.04 3.65 3.94 1sg0B1 ILE 220 H -0.21 0.70 0.31 -0.55 8.25 8.49 1sg0B1 ILE 220 HA -0.17 0.12 0.55 -0.75 4.18 3.92 1sg0B1 ILE 220 HB -1.24 -0.01 -0.00 -0.04 1.89 0.60 1sg0B1 ILE 220 HG12 -0.46 0.32 -0.01 -0.04 1.49 1.31 1sg0B1 ILE 220 HG13 -0.59 -0.15 -0.51 -0.04 1.21 -0.08 1sg0B1 ILE 220 HG23 -0.30 -0.01 -0.04 -0.04 0.93 0.55 1sg0B1 ILE 220 HD13 -1.52 -0.03 -0.16 -0.04 0.88 -0.87 1sg0B1 PRO 221 HA -0.06 0.15 0.57 -0.51 4.44 4.58 1sg0B1 PRO 221 HB2 0.14 -0.13 0.21 -0.04 2.28 2.46 1sg0B1 PRO 221 HB3 0.06 0.05 0.09 -0.04 2.02 2.18 1sg0B1 PRO 221 HG2 0.16 -0.00 0.09 -0.04 2.03 2.24 1sg0B1 PRO 221 HG3 0.04 0.13 0.04 -0.04 2.03 2.19 1sg0B1 PRO 221 HD2 -0.07 0.02 0.19 -0.04 3.68 3.77 1sg0B1 PRO 221 HD3 -0.04 0.18 0.21 -0.04 3.65 3.96 1sg0B1 CYS 222 H -0.17 0.35 0.05 -0.55 8.50 8.18 1sg0B1 CYS 222 HA -0.03 0.05 0.40 -0.75 4.58 4.24 1sg0B1 CYS 222 HB2 -0.19 0.08 0.06 -0.04 2.97 2.89 1sg0B1 CYS 222 HB3 -0.23 0.02 0.20 -0.04 2.97 2.91 1sg0B1 THR 223 H 0.33 0.49 0.28 -0.55 8.28 8.83 1sg0B1 THR 223 HA 0.32 0.26 0.88 -0.75 4.39 5.10 1sg0B1 THR 223 HB 0.22 -0.09 0.13 -0.04 4.32 4.54 1sg0B1 THR 223 HG23 0.17 0.03 -0.28 -0.04 1.22 1.09 1sg0B1 ALA 224 H 0.25 0.22 0.15 -0.55 8.40 8.47 1sg0B1 ALA 224 HA -0.14 0.11 0.43 -0.75 4.34 3.98 1sg0B1 ALA 224 HB3 0.07 0.04 0.09 -0.04 1.41 1.56 1sg0B1 HIS 225 H 0.27 0.08 -0.11 -0.55 8.41 8.11 1sg0B1 HIS 225 HA 0.09 0.26 0.46 -0.75 4.63 4.69 1sg0B1 HIS 225 HB2 0.08 0.03 0.09 -0.04 3.26 3.43 1sg0B1 HIS 225 HB3 0.12 -0.03 0.07 -0.04 3.20 3.32 1sg0B1 HIS 225 HD2 0.04 0.04 -0.10 -0.04 6.97 6.91 1sg0B1 HIS 225 HE1 0.02 0.03 -0.06 -0.04 7.75 7.70 1sg0B1 TRP 226 H 0.39 0.07 -0.24 -0.55 7.97 7.65 1sg0B1 TRP 226 HA -0.08 0.05 0.39 -0.75 4.62 4.23 1sg0B1 TRP 226 HB2 0.05 0.06 0.22 -0.04 3.23 3.51 1sg0B1 TRP 226 HB3 -0.03 0.02 0.19 -0.04 3.23 3.38 1sg0B1 TRP 226 HD1 -0.01 -0.01 0.07 -0.04 7.22 7.23 1sg0B1 TRP 226 HE1 -0.06 0.01 0.02 -0.04 10.20 10.13 1sg0B1 TRP 226 HE3 -1.31 0.03 -0.30 -0.04 7.59 5.97 1sg0B1 TRP 226 HZ2 -0.11 0.01 0.01 -0.04 7.44 7.31 1sg0B1 TRP 226 HZ3 -0.54 -0.02 -0.06 -0.04 7.13 6.46 1sg0B1 TRP 226 HH2 -0.17 -0.02 -0.01 -0.04 7.19 6.95 1sg0B1 HIS 227 H 0.27 0.32 -0.20 -0.55 8.41 8.26 1sg0B1 HIS 227 HA -0.27 0.05 0.47 -0.75 4.63 4.12 1sg0B1 HIS 227 HB2 -0.98 0.02 0.10 -0.04 3.26 2.36 1sg0B1 HIS 227 HB3 -1.06 0.01 -0.07 -0.04 3.20 2.03 1sg0B1 HIS 227 HD2 0.32 0.20 -0.02 -0.04 6.97 7.41 1sg0B1 HIS 227 HE1 0.19 -0.04 -0.15 -0.04 7.75 7.71 1sg0B1 PHE 228 H -0.20 0.63 0.02 -0.55 8.34 8.23 1sg0B1 PHE 228 HA 0.17 0.15 0.97 -0.75 4.62 5.16 1sg0B1 PHE 228 HB2 -0.12 0.05 -0.09 -0.04 3.15 2.95 1sg0B1 PHE 228 HB3 -0.11 -0.06 0.04 -0.04 3.06 2.89 1sg0B1 PHE 228 HD2 -0.23 0.00 -0.04 -0.04 7.28 6.96 1sg0B1 PHE 228 HE2 -1.06 -0.00 0.01 -0.04 7.38 6.29 1sg0B1 PHE 228 HZ -1.07 -0.01 0.01 -0.04 7.32 6.20 1sg0B1 GLY 229 H -0.20 0.53 0.10 -0.55 8.43 8.32 1sg0B1 GLY 229 HA2 -0.59 0.09 0.38 -0.51 4.01 3.38 1sg0B1 GLY 229 HA3 -0.15 -0.02 0.51 -0.51 4.01 3.84 1sg0B1 GLN 230 H 0.00 0.15 0.14 -0.55 8.47 8.21 1sg0B1 GLN 230 HA 0.03 0.03 0.20 -0.75 4.36 3.87 1sg0B1 GLN 230 HB2 0.02 0.02 -0.17 -0.04 2.15 1.98 1sg0B1 GLN 230 HB3 0.06 0.30 -0.07 -0.04 2.02 2.27 1sg0B1 GLN 230 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.34 1sg0B1 GLN 230 HG3 0.04 -0.01 0.05 -0.04 2.39 2.43 1sg0B1 GLN 230 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1sg0B1 GLN 230 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66