============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 9 1.000 34.819 -17.253 61.406 -99.200 -91.000 TYR 12 0.840 33.860 -8.550 52.975 -99.200 -91.000 PHE 32 1.000 45.426 17.883 46.881 -99.200 -91.000 TYR 35 0.840 46.674 9.589 56.566 -99.200 -91.000 PHE 37 1.000 39.886 12.205 49.262 -99.200 -91.000 TRP 48 1.040 29.881 13.778 56.163 -99.200 -91.000 TRP6 48 1.020 31.888 12.601 56.523 -99.200 -91.000 TYR 57 0.840 28.664 2.338 48.701 -99.200 -91.000 PHE 58 1.000 26.542 1.895 57.281 -99.200 -91.000 TYR 64 0.840 23.172 -8.215 47.739 -99.200 -91.000 TYR 70 0.840 24.475 -19.276 55.952 -99.200 -91.000 TYR 75 0.840 32.280 -27.798 52.706 -99.200 -91.000 TYR 80 0.840 38.959 -21.338 60.686 -99.200 -91.000 TRP 98 1.040 24.475 1.768 70.800 -99.200 -91.000 TRP6 98 1.020 23.036 0.421 69.501 -99.200 -91.000 PHE 105 1.000 18.318 6.874 61.387 -99.200 -91.000 PHE 125 1.000 24.657 -1.162 75.148 -99.200 -91.000 TYR 130 0.840 23.978 -11.329 69.207 -99.200 -91.000 TYR 147 0.840 28.453 -13.993 59.760 -99.200 -91.000 TYR 148 0.840 26.102 -12.710 51.528 -99.200 -91.000 PHE 151 1.000 29.462 -5.577 55.035 -99.200 -91.000 TYR 159 0.840 36.220 2.410 60.545 -99.200 -91.000 PHE 162 1.000 37.580 -5.645 64.557 -99.200 -91.000 TYR 172 0.840 33.038 -3.268 50.380 -99.200 -91.000 PHE 173 1.000 38.754 5.838 52.678 -99.200 -91.000 TYR 180 0.840 32.758 18.659 55.445 -99.200 -91.000 PHE 185 1.000 42.240 13.249 62.175 -99.200 -91.000 PHE 186 1.000 40.025 3.529 57.705 -99.200 -91.000 TYR 194 0.840 43.910 -3.953 53.726 -99.200 -91.000 TYR 203 0.840 27.235 8.233 42.253 -99.200 -91.000 PHE 212 1.000 29.847 5.833 47.359 -99.200 -91.000 TYR 215 0.840 41.809 1.879 50.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dgaA1 MET 1 HA 0.00 -0.05 0.16 -0.75 4.52 3.88 3dgaA1 MET 1 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 3dgaA1 MET 1 HB3 0.00 -0.00 -0.09 -0.04 2.03 1.90 3dgaA1 MET 1 HG2 0.00 0.07 -0.09 -0.04 2.63 2.57 3dgaA1 MET 1 HG3 0.00 -0.04 0.06 -0.04 2.56 2.54 3dgaA1 MET 1 HE3 -0.00 0.02 -0.09 -0.04 2.10 1.98 3dgaA1 MET 2 H 0.01 0.06 0.04 -0.55 8.47 8.04 3dgaA1 MET 2 HA 0.03 0.04 0.39 -0.75 4.52 4.22 3dgaA1 MET 2 HB2 0.01 -0.06 0.17 -0.04 2.15 2.23 3dgaA1 MET 2 HB3 0.02 0.03 0.13 -0.04 2.03 2.18 3dgaA1 MET 2 HG2 0.01 -0.03 0.05 -0.04 2.63 2.61 3dgaA1 MET 2 HG3 0.02 0.06 0.03 -0.04 2.56 2.63 3dgaA1 MET 2 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 3dgaA1 GLU 3 H 0.04 0.24 0.37 -0.55 8.60 8.71 3dgaA1 GLU 3 HA -0.01 -0.03 0.32 -0.75 4.29 3.82 3dgaA1 GLU 3 HB2 0.09 -0.03 0.04 -0.04 2.09 2.16 3dgaA1 GLU 3 HB3 -0.07 -0.03 0.03 -0.04 1.99 1.87 3dgaA1 GLU 3 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 3dgaA1 GLU 3 HG3 0.02 0.25 0.20 -0.04 2.34 2.77 3dgaA1 GLN 4 H -0.05 0.09 0.18 -0.55 8.47 8.15 3dgaA1 GLN 4 HA -0.01 0.20 0.77 -0.75 4.36 4.57 3dgaA1 GLN 4 HB2 -0.04 -0.01 0.17 -0.04 2.15 2.24 3dgaA1 GLN 4 HB3 -0.03 -0.10 0.03 -0.04 2.02 1.89 3dgaA1 GLN 4 HG2 -0.00 0.03 0.08 -0.04 2.40 2.47 3dgaA1 GLN 4 HG3 -0.01 0.06 0.04 -0.04 2.39 2.44 3dgaA1 GLN 4 HE21 -0.02 0.08 0.02 -0.04 6.97 7.01 3dgaA1 GLN 4 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.61 3dgaA1 VAL 5 H -0.01 0.23 0.17 -0.55 8.24 8.09 3dgaA1 VAL 5 HA -0.20 0.11 0.33 -0.75 4.13 3.61 3dgaA1 VAL 5 HB 0.06 0.00 0.12 -0.04 2.12 2.26 3dgaA1 VAL 5 HG13 0.26 0.01 -0.14 -0.04 0.97 1.06 3dgaA1 VAL 5 HG23 0.11 0.03 0.06 -0.04 0.95 1.11 3dgaA1 CYS 6 H 0.00 0.16 -0.17 -0.55 8.50 7.95 3dgaA1 CYS 6 HA 0.02 0.09 0.32 -0.75 4.58 4.26 3dgaA1 CYS 6 HB2 -0.04 0.06 -0.14 -0.04 2.97 2.80 3dgaA1 CYS 6 HB3 0.04 -0.01 -0.13 -0.04 2.97 2.83 3dgaA1 ASP 7 H -0.10 0.21 -0.46 -0.55 8.40 7.50 3dgaA1 ASP 7 HA -0.12 0.07 0.56 -0.75 4.63 4.39 3dgaA1 ASP 7 HB2 -0.11 0.09 0.19 -0.04 2.71 2.83 3dgaA1 ASP 7 HB3 -0.09 0.02 0.00 -0.04 2.70 2.59 3dgaA1 VAL 8 H -0.31 0.47 0.01 -0.55 8.24 7.86 3dgaA1 VAL 8 HA -0.34 0.03 0.37 -0.75 4.13 3.44 3dgaA1 VAL 8 HB -1.18 0.01 0.06 -0.04 2.12 0.97 3dgaA1 VAL 8 HG13 -0.95 0.01 -0.15 -0.04 0.97 -0.16 3dgaA1 VAL 8 HG23 -0.70 0.03 -0.11 -0.04 0.95 0.14 3dgaA1 PHE 9 H -0.22 0.58 -0.14 -0.55 8.34 8.01 3dgaA1 PHE 9 HA -0.01 0.25 0.73 -0.75 4.62 4.84 3dgaA1 PHE 9 HB2 -0.03 0.00 -0.03 -0.04 3.15 3.06 3dgaA1 PHE 9 HB3 0.10 -0.03 0.06 -0.04 3.06 3.14 3dgaA1 PHE 9 HD2 0.00 0.04 -0.07 -0.04 7.28 7.20 3dgaA1 PHE 9 HE2 0.00 0.01 -0.08 -0.04 7.38 7.27 3dgaA1 PHE 9 HZ 0.11 0.02 -0.05 -0.04 7.32 7.37 3dgaA1 ASP 10 H -0.09 0.25 -0.67 -0.55 8.40 7.34 3dgaA1 ASP 10 HA -0.27 0.06 0.41 -0.75 4.63 4.08 3dgaA1 ASP 10 HB2 0.03 0.11 0.00 -0.04 2.71 2.81 3dgaA1 ASP 10 HB3 0.15 -0.13 0.15 -0.04 2.70 2.83 3dgaA1 ILE 11 H -0.23 0.38 0.12 -0.55 8.25 7.97 3dgaA1 ILE 11 HA -0.08 0.30 1.09 -0.75 4.18 4.74 3dgaA1 ILE 11 HB 0.00 0.05 0.25 -0.04 1.89 2.15 3dgaA1 ILE 11 HG12 0.03 0.06 -0.14 -0.04 1.49 1.40 3dgaA1 ILE 11 HG13 0.09 -0.01 -0.43 -0.04 1.21 0.81 3dgaA1 ILE 11 HG23 0.04 -0.06 -0.09 -0.04 0.93 0.78 3dgaA1 ILE 11 HD13 0.12 -0.05 -0.13 -0.04 0.88 0.77 3dgaA1 TYR 12 H 0.06 0.85 0.47 -0.55 8.29 9.12 3dgaA1 TYR 12 HA 0.14 -0.02 1.08 -0.75 4.56 5.01 3dgaA1 TYR 12 HB2 0.27 0.01 0.00 -0.04 3.06 3.30 3dgaA1 TYR 12 HB3 0.40 0.01 0.14 -0.04 2.98 3.50 3dgaA1 TYR 12 HD2 -0.15 0.06 -0.08 -0.04 7.15 6.93 3dgaA1 TYR 12 HE2 -0.02 0.05 -0.09 -0.04 6.85 6.74 3dgaA1 ALA 13 H 0.40 0.56 0.44 -0.55 8.40 9.25 3dgaA1 ALA 13 HA 0.36 0.15 0.98 -0.75 4.34 5.08 3dgaA1 ALA 13 HB3 0.29 -0.01 0.04 -0.04 1.41 1.68 3dgaA1 ILE 14 H 0.44 0.55 0.25 -0.55 8.25 8.93 3dgaA1 ILE 14 HA 0.31 0.26 0.90 -0.75 4.18 4.90 3dgaA1 ILE 14 HB 0.26 0.01 -0.14 -0.04 1.89 1.97 3dgaA1 ILE 14 HG12 0.32 -0.02 -0.16 -0.04 1.49 1.59 3dgaA1 ILE 14 HG13 0.33 0.13 0.16 -0.04 1.21 1.78 3dgaA1 ILE 14 HG23 0.28 -0.00 -0.08 -0.04 0.93 1.09 3dgaA1 ILE 14 HD13 -0.10 -0.01 -0.06 -0.04 0.88 0.67 3dgaA1 CYS 15 H 0.06 0.68 0.40 -0.55 8.50 9.10 3dgaA1 CYS 15 HA 0.15 0.18 0.70 -0.75 4.58 4.86 3dgaA1 CYS 15 HB2 -0.17 -0.05 0.06 -0.04 2.97 2.76 3dgaA1 CYS 15 HB3 -0.41 0.04 -0.29 -0.04 2.97 2.27 3dgaA1 ALA 16 H 0.00 0.26 0.12 -0.55 8.40 8.25 3dgaA1 ALA 16 HA -0.24 0.12 0.95 -0.75 4.34 4.42 3dgaA1 ALA 16 HB3 0.14 0.01 -0.00 -0.04 1.41 1.52 3dgaA1 CYS 17 H -0.40 0.65 0.29 -0.55 8.50 8.50 3dgaA1 CYS 17 HA 0.22 0.46 1.05 -0.75 4.58 5.55 3dgaA1 CYS 17 HB2 0.16 0.03 -0.14 -0.04 2.97 2.98 3dgaA1 CYS 17 HB3 0.27 -0.13 -0.45 -0.04 2.97 2.62 3dgaA1 CYS 18 H 0.36 0.52 0.33 -0.55 8.50 9.17 3dgaA1 CYS 18 HA 0.17 0.34 1.03 -0.75 4.58 5.37 3dgaA1 CYS 18 HB2 0.41 0.21 0.25 -0.04 2.97 3.80 3dgaA1 CYS 18 HB3 0.07 -0.07 0.04 -0.04 2.97 2.97 3dgaA1 LYS 19 H 0.18 0.60 0.39 -0.55 8.42 9.04 3dgaA1 LYS 19 HA -0.01 0.29 0.95 -0.75 4.32 4.80 3dgaA1 LYS 19 HB2 0.01 -0.04 -0.05 -0.04 1.87 1.75 3dgaA1 LYS 19 HB3 -0.05 0.04 0.03 -0.04 1.79 1.77 3dgaA1 LYS 19 HG2 -0.56 0.11 -0.14 -0.04 1.46 0.83 3dgaA1 LYS 19 HG3 -0.10 0.02 -0.02 -0.04 1.46 1.32 3dgaA1 LYS 19 HD2 -0.11 0.01 -0.08 -0.04 1.69 1.47 3dgaA1 LYS 19 HD3 -0.32 -0.03 -0.11 -0.04 1.68 1.18 3dgaA1 LYS 19 HE2 0.06 -0.07 -0.27 -0.04 2.99 2.67 3dgaA1 LYS 19 HE3 -0.01 -0.06 -0.28 -0.04 2.99 2.60 3dgaA1 VAL 20 H 0.02 0.24 0.28 -0.55 8.24 8.23 3dgaA1 VAL 20 HA 0.18 0.14 0.60 -0.75 4.13 4.30 3dgaA1 VAL 20 HB -0.04 0.02 0.04 -0.04 2.12 2.09 3dgaA1 VAL 20 HG13 0.12 0.00 -0.13 -0.04 0.97 0.92 3dgaA1 VAL 20 HG23 0.10 0.01 0.02 -0.04 0.95 1.05 3dgaA1 GLU 21 H 0.12 0.19 0.16 -0.55 8.60 8.52 3dgaA1 GLU 21 HA 0.02 0.12 0.46 -0.75 4.29 4.14 3dgaA1 GLU 21 HB2 0.07 -0.03 0.23 -0.04 2.09 2.32 3dgaA1 GLU 21 HB3 0.04 -0.03 0.12 -0.04 1.99 2.07 3dgaA1 GLU 21 HG2 0.02 0.03 -0.15 -0.04 2.34 2.20 3dgaA1 GLU 21 HG3 0.07 0.19 -0.30 -0.04 2.34 2.26 3dgaA1 SER 22 H -0.01 0.51 0.03 -0.55 8.46 8.44 3dgaA1 SER 22 HA -0.01 0.12 0.61 -0.75 4.49 4.45 3dgaA1 SER 22 HB2 -0.05 0.05 0.05 -0.04 3.95 3.96 3dgaA1 SER 22 HB3 -0.05 -0.07 0.18 -0.04 3.93 3.94 3dgaA1 LYS 23 H 0.00 0.35 0.03 -0.55 8.42 8.25 3dgaA1 LYS 23 HA -0.00 -0.09 0.34 -0.75 4.32 3.82 3dgaA1 LYS 23 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 3dgaA1 LYS 23 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 3dgaA1 LYS 23 HG2 0.01 -0.02 0.03 -0.04 1.46 1.45 3dgaA1 LYS 23 HG3 0.01 0.11 0.07 -0.04 1.46 1.62 3dgaA1 LYS 23 HD2 0.01 0.01 0.07 -0.04 1.69 1.74 3dgaA1 LYS 23 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 3dgaA1 LYS 23 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 3dgaA1 LYS 23 HE3 0.03 0.01 0.06 -0.04 2.99 3.05 3dgaA1 ASN 24 H -0.01 0.09 0.21 -0.55 8.53 8.27 3dgaA1 ASN 24 HA -0.02 -0.04 0.37 -0.75 4.76 4.32 3dgaA1 ASN 24 HB2 -0.01 -0.05 -0.07 -0.04 2.88 2.72 3dgaA1 ASN 24 HB3 -0.01 0.16 0.08 -0.04 2.79 2.98 3dgaA1 ASN 24 HD21 -0.01 0.00 0.05 -0.04 7.03 7.02 3dgaA1 ASN 24 HD22 -0.01 0.03 0.03 -0.04 7.74 7.74 3dgaA1 GLU 25 H -0.03 0.49 -0.06 -0.55 8.60 8.46 3dgaA1 GLU 25 HA -0.05 0.16 0.74 -0.75 4.29 4.39 3dgaA1 GLU 25 HB2 -0.08 0.01 0.03 -0.04 2.09 2.00 3dgaA1 GLU 25 HB3 -0.09 -0.01 0.12 -0.04 1.99 1.98 3dgaA1 GLU 25 HG2 -0.04 0.04 -0.15 -0.04 2.34 2.15 3dgaA1 GLU 25 HG3 -0.05 -0.00 -0.07 -0.04 2.34 2.18 3dgaA1 GLY 26 H -0.03 -0.14 0.09 -0.55 8.43 7.81 3dgaA1 GLY 26 HA2 -0.02 0.03 0.25 -0.51 4.01 3.76 3dgaA1 GLY 26 HA3 -0.01 -0.08 0.25 -0.51 4.01 3.65 3dgaA1 LYS 27 H -0.02 0.08 -0.36 -0.55 8.42 7.57 3dgaA1 LYS 27 HA 0.01 0.10 0.77 -0.75 4.32 4.45 3dgaA1 LYS 27 HB2 -0.01 0.02 0.03 -0.04 1.87 1.87 3dgaA1 LYS 27 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.80 3dgaA1 LYS 27 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 3dgaA1 LYS 27 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.33 3dgaA1 LYS 27 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 3dgaA1 LYS 27 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 3dgaA1 LYS 27 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 3dgaA1 LYS 27 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3dgaA1 LYS 28 H 0.01 0.03 0.11 -0.55 8.42 8.01 3dgaA1 LYS 28 HA 0.01 0.03 0.23 -0.75 4.32 3.84 3dgaA1 LYS 28 HB2 0.01 -0.00 0.11 -0.04 1.87 1.94 3dgaA1 LYS 28 HB3 0.01 -0.01 0.11 -0.04 1.79 1.85 3dgaA1 LYS 28 HG2 0.05 0.03 0.08 -0.04 1.46 1.58 3dgaA1 LYS 28 HG3 0.02 0.00 0.08 -0.04 1.46 1.53 3dgaA1 LYS 28 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 3dgaA1 LYS 28 HD3 0.03 -0.03 0.07 -0.04 1.68 1.71 3dgaA1 LYS 28 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 3dgaA1 LYS 28 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 3dgaA1 ASN 29 H -0.00 0.11 0.17 -0.55 8.53 8.26 3dgaA1 ASN 29 HA -0.02 -0.02 0.31 -0.75 4.76 4.27 3dgaA1 ASN 29 HB2 -0.03 0.40 0.21 -0.04 2.88 3.41 3dgaA1 ASN 29 HB3 -0.03 -0.04 0.22 -0.04 2.79 2.90 3dgaA1 ASN 29 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 3dgaA1 ASN 29 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 3dgaA1 GLU 30 H -0.09 -0.09 -0.25 -0.55 8.60 7.63 3dgaA1 GLU 30 HA -0.19 0.10 0.64 -0.75 4.29 4.10 3dgaA1 GLU 30 HB2 -0.18 0.58 -0.01 -0.04 2.09 2.44 3dgaA1 GLU 30 HB3 -0.32 -0.18 -0.08 -0.04 1.99 1.37 3dgaA1 GLU 30 HG2 -0.94 0.04 -0.39 -0.04 2.34 1.01 3dgaA1 GLU 30 HG3 -0.33 -0.06 -0.04 -0.04 2.34 1.87 3dgaA1 VAL 31 H -0.24 0.15 0.14 -0.55 8.24 7.74 3dgaA1 VAL 31 HA -0.15 0.12 0.73 -0.75 4.13 4.08 3dgaA1 VAL 31 HB -0.10 -0.02 0.06 -0.04 2.12 2.02 3dgaA1 VAL 31 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 3dgaA1 VAL 31 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 3dgaA1 PHE 32 H 0.07 0.19 0.16 -0.55 8.34 8.22 3dgaA1 PHE 32 HA -0.03 0.19 0.90 -0.75 4.62 4.92 3dgaA1 PHE 32 HB2 -0.00 -0.01 0.02 -0.04 3.15 3.13 3dgaA1 PHE 32 HB3 -0.02 -0.01 -0.01 -0.04 3.06 2.98 3dgaA1 PHE 32 HD2 -0.07 -0.02 -0.05 -0.04 7.28 7.10 3dgaA1 PHE 32 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.18 3dgaA1 PHE 32 HZ -0.04 0.02 -0.11 -0.04 7.32 7.15 3dgaA1 ASN 33 H 0.17 0.29 0.19 -0.55 8.53 8.62 3dgaA1 ASN 33 HA 0.12 0.17 0.47 -0.75 4.76 4.77 3dgaA1 ASN 33 HB2 0.10 -0.08 0.15 -0.04 2.88 3.01 3dgaA1 ASN 33 HB3 0.08 0.21 -0.06 -0.04 2.79 2.99 3dgaA1 ASN 33 HD21 0.08 0.06 -0.17 -0.04 7.03 6.95 3dgaA1 ASN 33 HD22 0.05 0.08 -0.24 -0.04 7.74 7.59 3dgaA1 ASN 34 H 0.13 0.22 0.13 -0.55 8.53 8.47 3dgaA1 ASN 34 HA 0.22 0.10 0.37 -0.75 4.76 4.70 3dgaA1 ASN 34 HB2 0.13 0.01 0.10 -0.04 2.88 3.09 3dgaA1 ASN 34 HB3 0.13 0.06 0.05 -0.04 2.79 2.99 3dgaA1 ASN 34 HD21 0.05 0.04 0.03 -0.04 7.03 7.11 3dgaA1 ASN 34 HD22 0.11 0.02 0.04 -0.04 7.74 7.88 3dgaA1 TYR 35 H 0.24 0.04 -0.41 -0.55 8.29 7.60 3dgaA1 TYR 35 HA 0.11 0.22 0.40 -0.75 4.56 4.54 3dgaA1 TYR 35 HB2 0.06 -0.03 0.01 -0.04 3.06 3.06 3dgaA1 TYR 35 HB3 0.04 0.01 -0.09 -0.04 2.98 2.90 3dgaA1 TYR 35 HD2 0.07 0.04 -0.05 -0.04 7.15 7.17 3dgaA1 TYR 35 HE2 0.08 0.14 -0.13 -0.04 6.85 6.89 3dgaA1 THR 36 H 0.09 0.59 -0.49 -0.55 8.28 7.93 3dgaA1 THR 36 HA -0.12 0.04 0.40 -0.75 4.39 3.95 3dgaA1 THR 36 HB -0.47 0.06 0.02 -0.04 4.32 3.89 3dgaA1 THR 36 HG23 -0.25 -0.01 -0.04 -0.04 1.22 0.89 3dgaA1 PHE 37 H 0.16 0.32 -0.33 -0.55 8.34 7.93 3dgaA1 PHE 37 HA 0.12 0.17 0.51 -0.75 4.62 4.67 3dgaA1 PHE 37 HB2 0.23 0.06 0.13 -0.04 3.15 3.53 3dgaA1 PHE 37 HB3 0.27 0.08 -0.08 -0.04 3.06 3.29 3dgaA1 PHE 37 HD2 0.05 0.11 -0.07 -0.04 7.28 7.33 3dgaA1 PHE 37 HE2 -0.03 -0.01 -0.17 -0.04 7.38 7.13 3dgaA1 PHE 37 HZ -0.09 -0.00 -0.13 -0.04 7.32 7.06 3dgaA1 ARG 38 H 0.17 0.20 0.21 -0.55 8.46 8.49 3dgaA1 ARG 38 HA 0.38 0.14 0.71 -0.75 4.34 4.81 3dgaA1 ARG 38 HB2 0.19 -0.01 0.11 -0.04 1.90 2.14 3dgaA1 ARG 38 HB3 -0.23 0.14 -0.24 -0.04 1.80 1.42 3dgaA1 ARG 38 HG2 -0.24 0.08 -0.08 -0.04 1.67 1.39 3dgaA1 ARG 38 HG3 0.11 -0.09 -0.22 -0.04 1.67 1.43 3dgaA1 ARG 38 HD2 -0.45 -0.06 -0.08 -0.04 3.22 2.59 3dgaA1 ARG 38 HD3 -1.93 0.07 -0.05 -0.04 3.22 1.26 3dgaA1 GLY 39 H 0.27 0.49 0.29 -0.55 8.43 8.93 3dgaA1 GLY 39 HA2 0.32 0.06 0.59 -0.51 4.01 4.46 3dgaA1 GLY 39 HA3 0.30 0.05 0.29 -0.51 4.01 4.14 3dgaA1 LEU 40 H 0.01 0.41 0.52 -0.55 8.37 8.76 3dgaA1 LEU 40 HA 0.17 0.31 0.99 -0.75 4.35 5.06 3dgaA1 LEU 40 HB2 0.10 -0.03 -0.07 -0.04 1.64 1.59 3dgaA1 LEU 40 HB3 0.11 -0.06 -0.12 -0.04 1.64 1.53 3dgaA1 LEU 40 HG 0.32 0.04 -0.15 -0.04 1.64 1.80 3dgaA1 LEU 40 HD13 0.49 -0.02 -0.25 -0.04 0.93 1.10 3dgaA1 LEU 40 HD23 0.22 0.07 -0.05 -0.04 0.89 1.08 3dgaA1 GLY 41 H -0.16 0.25 0.35 -0.55 8.43 8.32 3dgaA1 GLY 41 HA2 -0.25 0.31 0.87 -0.51 4.01 4.44 3dgaA1 GLY 41 HA3 -0.15 -0.03 0.32 -0.51 4.01 3.64 3dgaA1 ASN 42 H -0.17 1.02 0.19 -0.55 8.53 9.02 3dgaA1 ASN 42 HA -0.10 -0.13 0.71 -0.75 4.76 4.49 3dgaA1 ASN 42 HB2 -0.06 0.10 -0.02 -0.04 2.88 2.86 3dgaA1 ASN 42 HB3 -0.09 0.14 -0.06 -0.04 2.79 2.74 3dgaA1 ASN 42 HD21 0.00 0.02 -0.20 -0.04 7.03 6.82 3dgaA1 ASN 42 HD22 -0.03 -0.18 -0.29 -0.04 7.74 7.20 3dgaA1 LYS 43 H -0.06 0.10 0.08 -0.55 8.42 8.00 3dgaA1 LYS 43 HA -0.04 0.02 0.33 -0.75 4.32 3.87 3dgaA1 LYS 43 HB2 -0.05 0.22 -0.02 -0.04 1.87 1.98 3dgaA1 LYS 43 HB3 -0.04 0.03 0.14 -0.04 1.79 1.88 3dgaA1 LYS 43 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 3dgaA1 LYS 43 HG3 -0.03 -0.05 -0.30 -0.04 1.46 1.04 3dgaA1 LYS 43 HD2 -0.02 0.05 -0.06 -0.04 1.69 1.62 3dgaA1 LYS 43 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 3dgaA1 LYS 43 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 3dgaA1 LYS 43 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 3dgaA1 GLY 44 H -0.06 -0.03 -0.14 -0.55 8.43 7.65 3dgaA1 GLY 44 HA2 -0.05 -0.10 0.23 -0.51 4.01 3.58 3dgaA1 GLY 44 HA3 -0.05 0.08 0.30 -0.51 4.01 3.83 3dgaA1 VAL 45 H -0.11 0.25 -0.65 -0.55 8.24 7.18 3dgaA1 VAL 45 HA -0.14 0.15 0.70 -0.75 4.13 4.09 3dgaA1 VAL 45 HB -0.16 -0.08 0.20 -0.04 2.12 2.05 3dgaA1 VAL 45 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.72 3dgaA1 VAL 45 HG23 -0.12 0.06 -0.08 -0.04 0.95 0.77 3dgaA1 LEU 46 H -0.29 0.17 0.18 -0.55 8.37 7.88 3dgaA1 LEU 46 HA -0.56 0.08 0.71 -0.75 4.35 3.82 3dgaA1 LEU 46 HB2 -0.62 0.24 0.22 -0.04 1.64 1.45 3dgaA1 LEU 46 HB3 -1.55 -0.05 0.04 -0.04 1.64 0.03 3dgaA1 LEU 46 HG -0.33 -0.08 0.08 -0.04 1.64 1.26 3dgaA1 LEU 46 HD13 -0.26 -0.02 0.05 -0.04 0.93 0.66 3dgaA1 LEU 46 HD23 -0.47 -0.00 0.05 -0.04 0.89 0.42 3dgaA1 PRO 47 HA -0.13 0.07 0.35 -0.51 4.44 4.23 3dgaA1 PRO 47 HB2 0.14 -0.14 0.00 -0.04 2.28 2.24 3dgaA1 PRO 47 HB3 0.11 0.11 -0.16 -0.04 2.02 2.04 3dgaA1 PRO 47 HG2 0.01 0.02 -0.40 -0.04 2.03 1.62 3dgaA1 PRO 47 HG3 -0.14 -0.13 -0.33 -0.04 2.03 1.39 3dgaA1 PRO 47 HD2 -1.62 0.09 0.11 -0.04 3.68 2.21 3dgaA1 PRO 47 HD3 -0.57 0.24 0.28 -0.04 3.65 3.56 3dgaA1 TRP 48 H -0.30 0.03 -0.07 -0.55 7.97 7.08 3dgaA1 TRP 48 HA -0.83 0.05 0.40 -0.75 4.62 3.49 3dgaA1 TRP 48 HB2 -0.50 -0.03 -0.05 -0.04 3.23 2.60 3dgaA1 TRP 48 HB3 -1.59 -0.01 -0.05 -0.04 3.23 1.54 3dgaA1 TRP 48 HD1 -0.14 -0.07 -0.78 -0.04 7.22 6.19 3dgaA1 TRP 48 HE1 -0.09 -0.11 -0.24 -0.04 10.20 9.71 3dgaA1 TRP 48 HE3 -0.32 -0.06 -0.04 -0.04 7.59 7.12 3dgaA1 TRP 48 HZ2 -0.09 -0.04 -0.06 -0.04 7.44 7.21 3dgaA1 TRP 48 HZ3 -0.02 0.06 0.02 -0.04 7.13 7.15 3dgaA1 TRP 48 HH2 -0.07 0.53 0.02 -0.04 7.19 7.63 3dgaA1 LYS 49 H 0.09 0.05 0.03 -0.55 8.42 8.04 3dgaA1 LYS 49 HA -0.12 0.20 0.36 -0.75 4.32 4.00 3dgaA1 LYS 49 HB2 0.08 -0.08 0.25 -0.04 1.87 2.08 3dgaA1 LYS 49 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 3dgaA1 LYS 49 HG2 0.07 -0.03 0.10 -0.04 1.46 1.56 3dgaA1 LYS 49 HG3 0.06 -0.01 0.07 -0.04 1.46 1.54 3dgaA1 LYS 49 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 3dgaA1 LYS 49 HD3 -0.04 0.11 -0.02 -0.04 1.68 1.69 3dgaA1 LYS 49 HE2 0.05 -0.04 0.02 -0.04 2.99 2.98 3dgaA1 LYS 49 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 3dgaA1 CYS 50 H 0.12 0.24 0.16 -0.55 8.50 8.47 3dgaA1 CYS 50 HA 0.10 0.23 0.70 -0.75 4.58 4.85 3dgaA1 CYS 50 HB2 0.07 0.01 -0.01 -0.04 2.97 3.00 3dgaA1 CYS 50 HB3 0.03 0.08 -0.11 -0.04 2.97 2.93 3dgaA1 ASN 51 H 0.22 0.28 -0.05 -0.55 8.53 8.43 3dgaA1 ASN 51 HA 0.08 0.20 0.87 -0.75 4.76 5.15 3dgaA1 ASN 51 HB2 -0.04 0.12 -0.23 -0.04 2.88 2.69 3dgaA1 ASN 51 HB3 0.07 -0.02 0.05 -0.04 2.79 2.84 3dgaA1 ASN 51 HD21 -0.12 0.15 -0.11 -0.04 7.03 6.91 3dgaA1 ASN 51 HD22 -0.17 0.08 -0.13 -0.04 7.74 7.47 3dgaA1 SER 52 H 0.05 0.24 -0.02 -0.55 8.46 8.18 3dgaA1 SER 52 HA 0.04 0.12 0.33 -0.75 4.49 4.23 3dgaA1 SER 52 HB2 0.02 -0.09 0.13 -0.04 3.95 3.97 3dgaA1 SER 52 HB3 0.02 0.09 0.00 -0.04 3.93 4.01 3dgaA1 LEU 53 H 0.01 0.10 -0.12 -0.55 8.37 7.81 3dgaA1 LEU 53 HA -0.01 0.11 0.36 -0.75 4.35 4.05 3dgaA1 LEU 53 HB2 -0.03 0.02 0.03 -0.04 1.64 1.62 3dgaA1 LEU 53 HB3 -0.02 0.00 -0.09 -0.04 1.64 1.50 3dgaA1 LEU 53 HG -0.08 -0.00 -0.18 -0.04 1.64 1.34 3dgaA1 LEU 53 HD13 -0.14 0.01 -0.02 -0.04 0.93 0.74 3dgaA1 LEU 53 HD23 -0.41 0.03 -0.16 -0.04 0.89 0.30 3dgaA1 ASP 54 H 0.04 0.05 -0.38 -0.55 8.40 7.56 3dgaA1 ASP 54 HA 0.28 0.06 0.26 -0.75 4.63 4.48 3dgaA1 ASP 54 HB2 -0.01 -0.02 -0.03 -0.04 2.71 2.61 3dgaA1 ASP 54 HB3 0.09 0.08 0.02 -0.04 2.70 2.86 3dgaA1 MET 55 H 0.08 0.44 -0.37 -0.55 8.47 8.07 3dgaA1 MET 55 HA 0.11 0.04 0.44 -0.75 4.52 4.36 3dgaA1 MET 55 HB2 0.04 0.01 0.04 -0.04 2.15 2.20 3dgaA1 MET 55 HB3 0.02 0.08 0.07 -0.04 2.03 2.15 3dgaA1 MET 55 HG2 -0.06 -0.00 -0.05 -0.04 2.63 2.47 3dgaA1 MET 55 HG3 -0.03 -0.01 -0.06 -0.04 2.56 2.43 3dgaA1 MET 55 HE3 0.02 -0.02 -0.06 -0.04 2.10 2.01 3dgaA1 LYS 56 H 0.03 0.58 0.04 -0.55 8.42 8.52 3dgaA1 LYS 56 HA -0.03 0.03 0.36 -0.75 4.32 3.92 3dgaA1 LYS 56 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.89 3dgaA1 LYS 56 HB3 -0.02 0.08 0.14 -0.04 1.79 1.94 3dgaA1 LYS 56 HG2 -0.07 0.01 -0.17 -0.04 1.46 1.20 3dgaA1 LYS 56 HG3 -0.05 0.00 0.02 -0.04 1.46 1.40 3dgaA1 LYS 56 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.56 3dgaA1 LYS 56 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.53 3dgaA1 LYS 56 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 3dgaA1 LYS 56 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.90 3dgaA1 TYR 57 H 0.08 0.51 -0.36 -0.55 8.29 7.98 3dgaA1 TYR 57 HA -0.27 0.01 0.33 -0.75 4.56 3.88 3dgaA1 TYR 57 HB2 -0.45 -0.01 0.00 -0.04 3.06 2.57 3dgaA1 TYR 57 HB3 -0.10 0.17 0.06 -0.04 2.98 3.07 3dgaA1 TYR 57 HD2 -0.36 0.02 -0.13 -0.04 7.15 6.65 3dgaA1 TYR 57 HE2 -0.19 0.00 -0.11 -0.04 6.85 6.51 3dgaA1 PHE 58 H 0.22 0.53 -0.09 -0.55 8.34 8.44 3dgaA1 PHE 58 HA -0.17 -0.02 0.33 -0.75 4.62 4.00 3dgaA1 PHE 58 HB2 0.03 0.02 0.10 -0.04 3.15 3.26 3dgaA1 PHE 58 HB3 -0.05 0.06 0.18 -0.04 3.06 3.21 3dgaA1 PHE 58 HD2 -0.05 -0.00 -0.11 -0.04 7.28 7.07 3dgaA1 PHE 58 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.25 3dgaA1 PHE 58 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 3dgaA1 CYS 59 H 0.01 0.65 -0.11 -0.55 8.50 8.51 3dgaA1 CYS 59 HA -0.29 0.04 0.33 -0.75 4.58 3.91 3dgaA1 CYS 59 HB2 -0.08 0.05 0.07 -0.04 2.97 2.97 3dgaA1 CYS 59 HB3 -0.11 0.00 -0.06 -0.04 2.97 2.76 3dgaA1 ALA 60 H -0.22 0.53 -0.21 -0.55 8.40 7.95 3dgaA1 ALA 60 HA -0.17 -0.01 0.36 -0.75 4.34 3.76 3dgaA1 ALA 60 HB3 -0.27 0.00 0.10 -0.04 1.41 1.20 3dgaA1 VAL 61 H -0.59 0.62 -0.09 -0.55 8.24 7.63 3dgaA1 VAL 61 HA -0.44 0.01 0.42 -0.75 4.13 3.36 3dgaA1 VAL 61 HB -0.80 0.07 0.12 -0.04 2.12 1.46 3dgaA1 VAL 61 HG13 -1.03 -0.02 -0.20 -0.04 0.97 -0.31 3dgaA1 VAL 61 HG23 -1.02 -0.00 -0.01 -0.04 0.95 -0.13 3dgaA1 THR 62 H -0.75 0.56 -0.02 -0.55 8.28 7.52 3dgaA1 THR 62 HA -0.82 0.05 0.34 -0.75 4.39 3.20 3dgaA1 THR 62 HB -0.38 -0.05 0.04 -0.04 4.32 3.89 3dgaA1 THR 62 HG23 -1.11 -0.02 -0.02 -0.04 1.22 0.03 3dgaA1 THR 63 H -0.22 0.25 -0.49 -0.55 8.28 7.26 3dgaA1 THR 63 HA -0.05 0.22 1.05 -0.75 4.39 4.86 3dgaA1 THR 63 HB -0.06 -0.04 0.10 -0.04 4.32 4.28 3dgaA1 THR 63 HG23 -0.12 0.03 -0.10 -0.04 1.22 0.98 3dgaA1 TYR 64 H -0.01 0.28 -0.01 -0.55 8.29 7.99 3dgaA1 TYR 64 HA -0.11 -0.04 0.52 -0.75 4.56 4.18 3dgaA1 TYR 64 HB2 -0.14 0.07 0.18 -0.04 3.06 3.13 3dgaA1 TYR 64 HB3 -0.12 0.08 0.19 -0.04 2.98 3.10 3dgaA1 TYR 64 HD2 -0.04 0.00 -0.08 -0.04 7.15 7.00 3dgaA1 TYR 64 HE2 -0.02 -0.05 -0.08 -0.04 6.85 6.65 3dgaA1 VAL 65 H -0.78 0.19 0.27 -0.55 8.24 7.38 3dgaA1 VAL 65 HA -0.99 0.16 0.79 -0.75 4.13 3.33 3dgaA1 VAL 65 HB -0.37 0.05 0.02 -0.04 2.12 1.77 3dgaA1 VAL 65 HG13 -0.53 -0.07 -0.24 -0.04 0.97 0.09 3dgaA1 VAL 65 HG23 -0.11 0.08 -0.38 -0.04 0.95 0.50 3dgaA1 ASN 66 H -1.83 0.25 0.00 -0.55 8.53 6.40 3dgaA1 ASN 66 HA -0.37 0.17 0.89 -0.75 4.76 4.69 3dgaA1 ASN 66 HB2 -0.13 0.10 -0.08 -0.04 2.88 2.73 3dgaA1 ASN 66 HB3 -0.08 0.03 0.14 -0.04 2.79 2.85 3dgaA1 ASN 66 HD21 0.09 0.01 -0.05 -0.04 7.03 7.04 3dgaA1 ASN 66 HD22 0.17 0.07 -0.04 -0.04 7.74 7.89 3dgaA1 GLU 67 H -0.21 0.27 0.04 -0.55 8.60 8.15 3dgaA1 GLU 67 HA -0.07 0.09 0.41 -0.75 4.29 3.96 3dgaA1 GLU 67 HB2 -0.07 0.01 0.15 -0.04 2.09 2.14 3dgaA1 GLU 67 HB3 -0.03 0.04 0.01 -0.04 1.99 1.96 3dgaA1 GLU 67 HG2 -0.15 0.03 0.05 -0.04 2.34 2.23 3dgaA1 GLU 67 HG3 -0.08 0.06 0.07 -0.04 2.34 2.34 3dgaA1 SER 68 H -0.02 0.12 -0.15 -0.55 8.46 7.86 3dgaA1 SER 68 HA 0.03 0.08 0.39 -0.75 4.49 4.24 3dgaA1 SER 68 HB2 0.02 0.05 0.11 -0.04 3.95 4.08 3dgaA1 SER 68 HB3 0.01 0.01 0.10 -0.04 3.93 4.00 3dgaA1 LYS 69 H 0.09 0.43 -0.60 -0.55 8.42 7.79 3dgaA1 LYS 69 HA 0.09 0.17 0.86 -0.75 4.32 4.69 3dgaA1 LYS 69 HB2 0.38 0.16 0.08 -0.04 1.87 2.44 3dgaA1 LYS 69 HB3 0.20 0.02 0.11 -0.04 1.79 2.07 3dgaA1 LYS 69 HG2 0.11 0.02 -0.06 -0.04 1.46 1.49 3dgaA1 LYS 69 HG3 0.12 -0.11 -0.13 -0.04 1.46 1.31 3dgaA1 LYS 69 HD2 0.34 0.00 -0.02 -0.04 1.69 1.97 3dgaA1 LYS 69 HD3 0.17 0.04 -0.01 -0.04 1.68 1.84 3dgaA1 LYS 69 HE2 0.10 0.00 -0.03 -0.04 2.99 3.02 3dgaA1 LYS 69 HE3 0.13 -0.04 -0.04 -0.04 2.99 3.00 3dgaA1 TYR 70 H 0.21 0.45 -0.01 -0.55 8.29 8.40 3dgaA1 TYR 70 HA 0.07 0.15 0.45 -0.75 4.56 4.48 3dgaA1 TYR 70 HB2 0.04 0.00 0.14 -0.04 3.06 3.20 3dgaA1 TYR 70 HB3 0.02 -0.03 0.17 -0.04 2.98 3.10 3dgaA1 TYR 70 HD2 0.01 0.01 -0.03 -0.04 7.15 7.11 3dgaA1 TYR 70 HE2 -0.08 0.17 -0.02 -0.04 6.85 6.88 3dgaA1 GLU 71 H 0.07 0.20 -0.01 -0.55 8.60 8.31 3dgaA1 GLU 71 HA -0.13 0.04 0.34 -0.75 4.29 3.79 3dgaA1 GLU 71 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 3dgaA1 GLU 71 HB3 -0.03 0.03 0.00 -0.04 1.99 1.95 3dgaA1 GLU 71 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 3dgaA1 GLU 71 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 3dgaA1 LYS 72 H -0.01 0.12 -0.55 -0.55 8.42 7.42 3dgaA1 LYS 72 HA -0.01 0.01 0.43 -0.75 4.32 4.00 3dgaA1 LYS 72 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.86 3dgaA1 LYS 72 HB3 0.01 0.23 0.13 -0.04 1.79 2.12 3dgaA1 LYS 72 HG2 0.01 0.04 -0.18 -0.04 1.46 1.29 3dgaA1 LYS 72 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 3dgaA1 LYS 72 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 3dgaA1 LYS 72 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 3dgaA1 LYS 72 HE2 0.04 0.13 0.09 -0.04 2.99 3.21 3dgaA1 LYS 72 HE3 0.01 0.04 -0.02 -0.04 2.99 2.97 3dgaA1 LEU 73 H -0.08 0.40 0.08 -0.55 8.37 8.23 3dgaA1 LEU 73 HA -0.09 0.02 0.53 -0.75 4.35 4.05 3dgaA1 LEU 73 HB2 -0.15 -0.01 0.26 -0.04 1.64 1.70 3dgaA1 LEU 73 HB3 -0.13 0.08 0.12 -0.04 1.64 1.67 3dgaA1 LEU 73 HG 0.02 0.21 0.16 -0.04 1.64 1.98 3dgaA1 LEU 73 HD13 -0.05 0.01 0.03 -0.04 0.93 0.87 3dgaA1 LEU 73 HD23 -0.08 -0.01 0.04 -0.04 0.89 0.79 3dgaA1 LYS 74 H -0.48 0.59 -0.07 -0.55 8.42 7.91 3dgaA1 LYS 74 HA -0.29 0.10 0.40 -0.75 4.32 3.78 3dgaA1 LYS 74 HB2 -0.89 -0.05 -0.01 -0.04 1.87 0.88 3dgaA1 LYS 74 HB3 -0.24 0.02 0.11 -0.04 1.79 1.64 3dgaA1 LYS 74 HG2 -0.08 -0.01 -0.15 -0.04 1.46 1.19 3dgaA1 LYS 74 HG3 -0.12 0.06 0.00 -0.04 1.46 1.36 3dgaA1 LYS 74 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 3dgaA1 LYS 74 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.53 3dgaA1 LYS 74 HE2 0.05 -0.05 0.00 -0.04 2.99 2.95 3dgaA1 LYS 74 HE3 0.02 0.05 -0.03 -0.04 2.99 2.99 3dgaA1 TYR 75 H 0.01 0.60 -0.05 -0.55 8.29 8.29 3dgaA1 TYR 75 HA -0.06 -0.06 0.36 -0.75 4.56 4.04 3dgaA1 TYR 75 HB2 -0.07 -0.02 0.15 -0.04 3.06 3.08 3dgaA1 TYR 75 HB3 -0.07 0.18 0.19 -0.04 2.98 3.23 3dgaA1 TYR 75 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.07 3dgaA1 TYR 75 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.78 3dgaA1 LYS 76 H -0.01 0.44 -0.28 -0.55 8.42 8.01 3dgaA1 LYS 76 HA -0.15 -0.04 0.43 -0.75 4.32 3.80 3dgaA1 LYS 76 HB2 -0.03 0.00 0.18 -0.04 1.87 1.98 3dgaA1 LYS 76 HB3 -0.11 0.20 0.29 -0.04 1.79 2.13 3dgaA1 LYS 76 HG2 -0.17 -0.07 -0.20 -0.04 1.46 0.98 3dgaA1 LYS 76 HG3 -0.09 -0.09 0.03 -0.04 1.46 1.27 3dgaA1 LYS 76 HD2 -0.22 0.31 0.17 -0.04 1.69 1.91 3dgaA1 LYS 76 HD3 -0.20 -0.15 0.01 -0.04 1.68 1.29 3dgaA1 LYS 76 HE2 -0.07 -0.12 0.02 -0.04 2.99 2.78 3dgaA1 LYS 76 HE3 -0.09 -0.01 0.09 -0.04 2.99 2.94 3dgaA1 ARG 77 H -0.13 0.65 0.08 -0.55 8.46 8.50 3dgaA1 ARG 77 HA -0.21 -0.04 0.41 -0.75 4.34 3.74 3dgaA1 ARG 77 HB2 -0.03 0.07 0.14 -0.04 1.90 2.05 3dgaA1 ARG 77 HB3 0.12 -0.03 0.02 -0.04 1.80 1.87 3dgaA1 ARG 77 HG2 -0.33 -0.10 -0.09 -0.04 1.67 1.10 3dgaA1 ARG 77 HG3 -0.19 0.03 0.16 -0.04 1.67 1.63 3dgaA1 ARG 77 HD2 -0.07 -0.04 -0.03 -0.04 3.22 3.03 3dgaA1 ARG 77 HD3 0.18 0.01 -0.03 -0.04 3.22 3.34 3dgaA1 CYS 78 H -0.10 0.64 -0.24 -0.55 8.50 8.27 3dgaA1 CYS 78 HA -0.00 0.07 0.39 -0.75 4.58 4.29 3dgaA1 CYS 78 HB2 -0.12 0.08 0.07 -0.04 2.97 2.96 3dgaA1 CYS 78 HB3 -0.06 -0.14 -0.32 -0.04 2.97 2.41 3dgaA1 LYS 79 H -0.30 0.68 0.03 -0.55 8.42 8.27 3dgaA1 LYS 79 HA -0.17 -0.01 0.39 -0.75 4.32 3.77 3dgaA1 LYS 79 HB2 -0.69 0.05 0.19 -0.04 1.87 1.38 3dgaA1 LYS 79 HB3 -0.29 0.11 0.17 -0.04 1.79 1.74 3dgaA1 LYS 79 HG2 -0.13 -0.00 -0.06 -0.04 1.46 1.23 3dgaA1 LYS 79 HG3 -0.18 -0.05 0.08 -0.04 1.46 1.28 3dgaA1 LYS 79 HD2 -0.32 -0.03 0.02 -0.04 1.69 1.33 3dgaA1 LYS 79 HD3 -0.15 0.02 0.01 -0.04 1.68 1.52 3dgaA1 LYS 79 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 3dgaA1 LYS 79 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 3dgaA1 TYR 80 H -0.02 0.53 -0.36 -0.55 8.29 7.88 3dgaA1 TYR 80 HA -0.10 -0.04 0.39 -0.75 4.56 4.06 3dgaA1 TYR 80 HB2 -0.19 0.01 0.09 -0.04 3.06 2.93 3dgaA1 TYR 80 HB3 -0.18 0.18 0.14 -0.04 2.98 3.08 3dgaA1 TYR 80 HD2 -0.06 0.04 -0.08 -0.04 7.15 7.01 3dgaA1 TYR 80 HE2 0.05 0.00 -0.07 -0.04 6.85 6.80 3dgaA1 LEU 81 H 0.07 0.55 -0.10 -0.55 8.37 8.34 3dgaA1 LEU 81 HA -0.10 0.02 0.62 -0.75 4.35 4.14 3dgaA1 LEU 81 HB2 0.08 0.06 0.08 -0.04 1.64 1.81 3dgaA1 LEU 81 HB3 0.07 -0.09 0.15 -0.04 1.64 1.73 3dgaA1 LEU 81 HG 0.37 0.15 0.08 -0.04 1.64 2.20 3dgaA1 LEU 81 HD13 0.24 -0.03 0.03 -0.04 0.93 1.13 3dgaA1 LEU 81 HD23 0.35 -0.04 -0.04 -0.04 0.89 1.12 3dgaA1 ASN 82 H -0.09 0.33 -0.66 -0.55 8.53 7.57 3dgaA1 ASN 82 HA -0.07 0.03 0.34 -0.75 4.76 4.31 3dgaA1 ASN 82 HB2 -0.05 0.16 0.01 -0.04 2.88 2.97 3dgaA1 ASN 82 HB3 -0.04 -0.11 0.19 -0.04 2.79 2.79 3dgaA1 ASN 82 HD21 -0.09 -0.06 -0.02 -0.04 7.03 6.82 3dgaA1 ASN 82 HD22 -0.07 -0.02 -0.08 -0.04 7.74 7.53 3dgaA1 LYS 83 H -0.05 0.30 -0.21 -0.55 8.42 7.90 3dgaA1 LYS 83 HA -0.01 0.15 0.71 -0.75 4.32 4.42 3dgaA1 LYS 83 HB2 -0.01 -0.04 -0.05 -0.04 1.87 1.73 3dgaA1 LYS 83 HB3 0.00 -0.15 0.13 -0.04 1.79 1.73 3dgaA1 LYS 83 HG2 0.01 0.01 -0.11 -0.04 1.46 1.32 3dgaA1 LYS 83 HG3 0.01 0.11 -0.66 -0.04 1.46 0.87 3dgaA1 LYS 83 HD2 0.04 0.01 -0.06 -0.04 1.69 1.63 3dgaA1 LYS 83 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 3dgaA1 LYS 83 HE2 0.03 -0.07 -0.04 -0.04 2.99 2.88 3dgaA1 LYS 83 HE3 0.05 0.05 -0.05 -0.04 2.99 3.00 3dgaA1 GLU 84 H 0.00 0.28 -0.00 -0.55 8.60 8.33 3dgaA1 GLU 84 HA 0.00 0.20 0.51 -0.75 4.29 4.25 3dgaA1 GLU 84 HB2 0.03 -0.01 0.03 -0.04 2.09 2.09 3dgaA1 GLU 84 HB3 0.01 0.11 -0.16 -0.04 1.99 1.91 3dgaA1 GLU 84 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 3dgaA1 GLU 84 HG3 0.01 0.00 -0.06 -0.04 2.34 2.26 3dgaA1 LYS 96 HA -0.02 -0.04 0.10 -0.75 4.32 3.60 3dgaA1 LYS 96 HB2 -0.01 0.01 0.03 -0.04 1.87 1.86 3dgaA1 LYS 96 HB3 -0.02 -0.09 0.07 -0.04 1.79 1.71 3dgaA1 LYS 96 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 3dgaA1 LYS 96 HG3 -0.00 0.02 0.04 -0.04 1.46 1.47 3dgaA1 LYS 96 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 3dgaA1 LYS 96 HD3 -0.02 0.02 0.04 -0.04 1.68 1.69 3dgaA1 LYS 96 HE2 -0.03 0.01 0.06 -0.04 2.99 2.99 3dgaA1 LYS 96 HE3 -0.04 -0.41 0.13 -0.04 2.99 2.63 3dgaA1 LYS 97 H -0.04 -0.02 0.04 -0.55 8.42 7.85 3dgaA1 LYS 97 HA -0.06 -0.10 0.37 -0.75 4.32 3.79 3dgaA1 LYS 97 HB2 -0.03 -0.06 -0.20 -0.04 1.87 1.54 3dgaA1 LYS 97 HB3 -0.03 0.19 0.42 -0.04 1.79 2.33 3dgaA1 LYS 97 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 3dgaA1 LYS 97 HG3 -0.05 0.14 -0.09 -0.04 1.46 1.42 3dgaA1 LYS 97 HD2 -0.05 -0.09 0.06 -0.04 1.69 1.57 3dgaA1 LYS 97 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.58 3dgaA1 LYS 97 HE2 -0.05 0.01 0.02 -0.04 2.99 2.92 3dgaA1 LYS 97 HE3 -0.08 0.09 0.01 -0.04 2.99 2.97 3dgaA1 LEU 98 H -0.11 -0.05 0.08 -0.55 8.37 7.75 3dgaA1 LEU 98 HA -0.15 0.09 0.30 -0.75 4.35 3.84 3dgaA1 LEU 98 HB2 -0.21 -0.06 0.07 -0.04 1.64 1.40 3dgaA1 LEU 98 HB3 -0.19 -0.08 0.02 -0.04 1.64 1.36 3dgaA1 LEU 98 HG -0.12 0.04 -0.24 -0.04 1.64 1.28 3dgaA1 LEU 98 HD13 -0.57 0.03 -0.22 -0.04 0.93 0.13 3dgaA1 LEU 98 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.54 3dgaA1 GLN 99 H -0.03 0.20 0.23 -0.55 8.47 8.32 3dgaA1 GLN 99 HA -0.02 0.24 0.95 -0.75 4.36 4.78 3dgaA1 GLN 99 HB2 0.03 -0.03 0.07 -0.04 2.15 2.17 3dgaA1 GLN 99 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 3dgaA1 GLN 99 HG2 -0.01 0.11 -0.03 -0.04 2.40 2.43 3dgaA1 GLN 99 HG3 -0.02 0.22 -0.27 -0.04 2.39 2.29 3dgaA1 GLN 99 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.81 3dgaA1 GLN 99 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 3dgaA1 ASN 100 H 0.07 0.31 0.26 -0.55 8.53 8.62 3dgaA1 ASN 100 HA 0.25 -0.05 0.83 -0.75 4.76 5.03 3dgaA1 ASN 100 HB2 0.16 0.25 0.15 -0.04 2.88 3.40 3dgaA1 ASN 100 HB3 0.33 0.05 0.18 -0.04 2.79 3.31 3dgaA1 ASN 100 HD21 0.17 0.58 -0.35 -0.04 7.03 7.39 3dgaA1 ASN 100 HD22 0.10 0.14 -0.66 -0.04 7.74 7.28 3dgaA1 VAL 101 H 0.07 0.66 0.48 -0.55 8.24 8.90 3dgaA1 VAL 101 HA -0.02 0.22 1.10 -0.75 4.13 4.67 3dgaA1 VAL 101 HB -0.33 -0.05 0.10 -0.04 2.12 1.80 3dgaA1 VAL 101 HG13 -0.20 0.00 -0.19 -0.04 0.97 0.54 3dgaA1 VAL 101 HG23 -0.34 0.00 -0.19 -0.04 0.95 0.37 3dgaA1 VAL 102 H 0.03 0.69 0.31 -0.55 8.24 8.72 3dgaA1 VAL 102 HA 0.13 0.30 1.13 -0.75 4.13 4.93 3dgaA1 VAL 102 HB 0.16 -0.08 0.01 -0.04 2.12 2.17 3dgaA1 VAL 102 HG13 0.09 0.01 -0.15 -0.04 0.97 0.88 3dgaA1 VAL 102 HG23 0.12 -0.02 -0.05 -0.04 0.95 0.96 3dgaA1 VAL 103 H 0.03 0.63 0.42 -0.55 8.24 8.77 3dgaA1 VAL 103 HA -0.03 0.35 1.07 -0.75 4.13 4.78 3dgaA1 VAL 103 HB -0.19 -0.10 0.11 -0.04 2.12 1.91 3dgaA1 VAL 103 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.68 3dgaA1 VAL 103 HG23 -0.11 0.03 -0.22 -0.04 0.95 0.61 3dgaA1 MET 104 H 0.01 0.75 0.42 -0.55 8.47 9.11 3dgaA1 MET 104 HA -0.02 0.15 0.97 -0.75 4.52 4.86 3dgaA1 MET 104 HB2 0.08 -0.02 0.01 -0.04 2.15 2.18 3dgaA1 MET 104 HB3 0.11 -0.00 -0.28 -0.04 2.03 1.82 3dgaA1 MET 104 HG2 0.15 0.07 -0.01 -0.04 2.63 2.80 3dgaA1 MET 104 HG3 0.23 0.05 -0.22 -0.04 2.56 2.59 3dgaA1 MET 104 HE3 0.34 -0.01 -0.13 -0.04 2.10 2.26 3dgaA1 GLY 105 H -0.01 0.65 0.37 -0.55 8.43 8.90 3dgaA1 GLY 105 HA2 0.04 0.14 0.67 -0.51 4.01 4.34 3dgaA1 GLY 105 HA3 0.03 -0.12 0.44 -0.51 4.01 3.85 3dgaA1 ARG 106 H 0.07 0.26 0.31 -0.55 8.46 8.55 3dgaA1 ARG 106 HA 0.19 0.15 0.40 -0.75 4.34 4.32 3dgaA1 ARG 106 HB2 0.10 0.14 0.21 -0.04 1.90 2.32 3dgaA1 ARG 106 HB3 0.09 -0.11 0.21 -0.04 1.80 1.94 3dgaA1 ARG 106 HG2 0.16 0.01 -0.25 -0.04 1.67 1.56 3dgaA1 ARG 106 HG3 0.23 0.07 -0.02 -0.04 1.67 1.91 3dgaA1 ARG 106 HD2 0.07 0.09 -0.06 -0.04 3.22 3.27 3dgaA1 ARG 106 HD3 0.10 -0.10 0.01 -0.04 3.22 3.18 3dgaA1 THR 107 H 0.07 0.04 -0.03 -0.55 8.28 7.81 3dgaA1 THR 107 HA 0.07 0.13 0.36 -0.75 4.39 4.20 3dgaA1 THR 107 HB 0.02 -0.09 0.05 -0.04 4.32 4.26 3dgaA1 THR 107 HG23 0.00 0.04 -0.00 -0.04 1.22 1.22 3dgaA1 SER 108 H 0.06 -0.04 -0.32 -0.55 8.46 7.60 3dgaA1 SER 108 HA -0.00 0.07 0.33 -0.75 4.49 4.14 3dgaA1 SER 108 HB2 0.05 0.09 0.10 -0.04 3.95 4.16 3dgaA1 SER 108 HB3 0.02 0.11 -0.10 -0.04 3.93 3.92 3dgaA1 TRP 109 H 0.29 0.38 -0.23 -0.55 7.97 7.86 3dgaA1 TRP 109 HA 0.04 0.04 0.33 -0.75 4.62 4.28 3dgaA1 TRP 109 HB2 0.06 -0.04 -0.01 -0.04 3.23 3.20 3dgaA1 TRP 109 HB3 0.10 0.05 0.11 -0.04 3.23 3.45 3dgaA1 TRP 109 HD1 0.18 0.00 -0.25 -0.04 7.22 7.11 3dgaA1 TRP 109 HE1 0.23 -0.01 -0.10 -0.04 10.20 10.28 3dgaA1 TRP 109 HE3 0.05 -0.00 -0.07 -0.04 7.59 7.52 3dgaA1 TRP 109 HZ2 0.17 -0.04 -0.08 -0.04 7.44 7.46 3dgaA1 TRP 109 HZ3 0.05 -0.04 -0.01 -0.04 7.13 7.08 3dgaA1 TRP 109 HH2 0.07 0.01 -0.09 -0.04 7.19 7.14 3dgaA1 GLU 110 H 0.19 0.38 -0.21 -0.55 8.60 8.42 3dgaA1 GLU 110 HA -0.09 0.09 0.52 -0.75 4.29 4.05 3dgaA1 GLU 110 HB2 0.05 0.04 0.10 -0.04 2.09 2.23 3dgaA1 GLU 110 HB3 0.03 -0.03 0.07 -0.04 1.99 2.01 3dgaA1 GLU 110 HG2 0.36 -0.02 -0.05 -0.04 2.34 2.59 3dgaA1 GLU 110 HG3 0.21 0.15 -0.01 -0.04 2.34 2.65 3dgaA1 SER 111 H -0.03 0.35 -0.17 -0.55 8.46 8.06 3dgaA1 SER 111 HA -0.08 0.03 0.42 -0.75 4.49 4.11 3dgaA1 SER 111 HB2 -0.09 -0.04 0.28 -0.04 3.95 4.06 3dgaA1 SER 111 HB3 -0.06 0.02 0.18 -0.04 3.93 4.04 3dgaA1 ILE 112 H -0.21 0.25 -0.82 -0.55 8.25 6.92 3dgaA1 ILE 112 HA -0.09 0.09 0.75 -0.75 4.18 4.18 3dgaA1 ILE 112 HB -0.42 0.17 0.04 -0.04 1.89 1.65 3dgaA1 ILE 112 HG12 -0.07 -0.05 -0.07 -0.04 1.49 1.26 3dgaA1 ILE 112 HG13 -0.11 0.15 -0.10 -0.04 1.21 1.11 3dgaA1 ILE 112 HG23 -0.06 0.02 -0.24 -0.04 0.93 0.60 3dgaA1 ILE 112 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.64 3dgaA1 PRO 113 HA -0.19 0.06 0.43 -0.51 4.44 4.24 3dgaA1 PRO 113 HB2 -0.62 -0.06 0.05 -0.04 2.28 1.61 3dgaA1 PRO 113 HB3 -0.30 0.00 0.10 -0.04 2.02 1.78 3dgaA1 PRO 113 HG2 -0.17 0.00 0.07 -0.04 2.03 1.90 3dgaA1 PRO 113 HG3 -0.14 0.09 0.07 -0.04 2.03 2.01 3dgaA1 PRO 113 HD2 0.06 0.03 0.19 -0.04 3.68 3.92 3dgaA1 PRO 113 HD3 -0.06 0.33 0.29 -0.04 3.65 4.16 3dgaA1 LYS 114 H -0.17 0.14 0.20 -0.55 8.42 8.03 3dgaA1 LYS 114 HA -0.17 0.14 0.39 -0.75 4.32 3.93 3dgaA1 LYS 114 HB2 -0.09 0.03 0.17 -0.04 1.87 1.94 3dgaA1 LYS 114 HB3 -0.10 -0.05 0.09 -0.04 1.79 1.69 3dgaA1 LYS 114 HG2 -0.04 0.08 0.02 -0.04 1.46 1.47 3dgaA1 LYS 114 HG3 -0.03 0.00 0.07 -0.04 1.46 1.46 3dgaA1 LYS 114 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3dgaA1 LYS 114 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 3dgaA1 LYS 114 HE2 -0.03 0.05 -0.12 -0.04 2.99 2.85 3dgaA1 LYS 114 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3dgaA1 LYS 115 H -0.27 0.00 -0.33 -0.55 8.42 7.27 3dgaA1 LYS 115 HA -0.09 0.11 0.32 -0.75 4.32 3.91 3dgaA1 LYS 115 HB2 -0.16 0.03 0.06 -0.04 1.87 1.76 3dgaA1 LYS 115 HB3 -0.21 -0.04 0.06 -0.04 1.79 1.55 3dgaA1 LYS 115 HG2 -0.67 -0.10 -0.07 -0.04 1.46 0.59 3dgaA1 LYS 115 HG3 -1.42 0.09 -0.30 -0.04 1.46 -0.21 3dgaA1 LYS 115 HD2 -0.24 0.02 -0.07 -0.04 1.69 1.36 3dgaA1 LYS 115 HD3 -0.27 -0.02 -0.02 -0.04 1.68 1.33 3dgaA1 LYS 115 HE2 -0.51 -0.02 -0.03 -0.04 2.99 2.39 3dgaA1 LYS 115 HE3 -1.41 0.02 -0.07 -0.04 2.99 1.49 3dgaA1 PHE 116 H -0.18 0.47 -0.50 -0.55 8.34 7.57 3dgaA1 PHE 116 HA -0.03 0.17 0.79 -0.75 4.62 4.79 3dgaA1 PHE 116 HB2 -0.12 0.10 -0.08 -0.04 3.15 3.02 3dgaA1 PHE 116 HB3 -0.05 -0.07 -0.02 -0.04 3.06 2.88 3dgaA1 PHE 116 HD2 -0.05 0.12 -0.14 -0.04 7.28 7.16 3dgaA1 PHE 116 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 3dgaA1 PHE 116 HZ -0.02 -0.04 -0.05 -0.04 7.32 7.16 3dgaA1 LYS 117 H -0.08 0.25 -0.16 -0.55 8.42 7.87 3dgaA1 LYS 117 HA -0.10 -0.09 0.54 -0.75 4.32 3.91 3dgaA1 LYS 117 HB2 -0.21 0.04 0.13 -0.04 1.87 1.79 3dgaA1 LYS 117 HB3 -0.35 -0.07 -0.03 -0.04 1.79 1.30 3dgaA1 LYS 117 HG2 -1.16 -0.08 -0.07 -0.04 1.46 0.11 3dgaA1 LYS 117 HG3 -0.49 0.07 -0.20 -0.04 1.46 0.81 3dgaA1 LYS 117 HD2 -1.93 -0.15 -0.03 -0.04 1.69 -0.47 3dgaA1 LYS 117 HD3 -1.53 0.39 0.07 -0.04 1.68 0.58 3dgaA1 LYS 117 HE2 -0.36 0.06 -0.27 -0.04 2.99 2.37 3dgaA1 LYS 117 HE3 -0.26 -0.14 -0.01 -0.04 2.99 2.54 3dgaA1 PRO 118 HA 0.31 -0.05 0.37 -0.51 4.44 4.56 3dgaA1 PRO 118 HB2 0.25 0.13 0.03 -0.04 2.28 2.66 3dgaA1 PRO 118 HB3 0.45 -0.07 0.01 -0.04 2.02 2.36 3dgaA1 PRO 118 HG2 0.13 0.07 0.03 -0.04 2.03 2.22 3dgaA1 PRO 118 HG3 0.15 -0.01 0.11 -0.04 2.03 2.24 3dgaA1 PRO 118 HD2 0.12 0.13 0.42 -0.04 3.68 4.31 3dgaA1 PRO 118 HD3 0.22 -0.07 0.01 -0.04 3.65 3.77 3dgaA1 LEU 119 H 0.22 -0.03 0.09 -0.55 8.37 8.11 3dgaA1 LEU 119 HA 0.08 0.11 0.43 -0.75 4.35 4.21 3dgaA1 LEU 119 HB2 0.14 -0.03 0.04 -0.04 1.64 1.74 3dgaA1 LEU 119 HB3 0.10 0.05 -0.03 -0.04 1.64 1.71 3dgaA1 LEU 119 HG 0.17 -0.08 0.03 -0.04 1.64 1.72 3dgaA1 LEU 119 HD13 0.25 -0.01 -0.08 -0.04 0.93 1.05 3dgaA1 LEU 119 HD23 0.05 0.05 -0.08 -0.04 0.89 0.88 3dgaA1 SER 120 H 0.04 0.05 0.20 -0.55 8.46 8.20 3dgaA1 SER 120 HA 0.05 0.07 0.45 -0.75 4.49 4.30 3dgaA1 SER 120 HB2 0.01 -0.03 0.02 -0.04 3.95 3.92 3dgaA1 SER 120 HB3 0.04 0.07 0.13 -0.04 3.93 4.13 3dgaA1 ASN 121 H 0.03 0.11 0.19 -0.55 8.53 8.31 3dgaA1 ASN 121 HA 0.01 0.00 0.35 -0.75 4.76 4.37 3dgaA1 ASN 121 HB2 -0.02 0.20 -0.01 -0.04 2.88 3.01 3dgaA1 ASN 121 HB3 -0.02 0.03 0.26 -0.04 2.79 3.01 3dgaA1 ASN 121 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 3dgaA1 ASN 121 HD22 -0.01 0.07 0.08 -0.04 7.74 7.84 3dgaA1 ARG 122 H 0.04 0.24 -0.16 -0.55 8.46 8.03 3dgaA1 ARG 122 HA 0.04 0.16 0.78 -0.75 4.34 4.57 3dgaA1 ARG 122 HB2 0.05 0.06 -0.28 -0.04 1.90 1.70 3dgaA1 ARG 122 HB3 0.06 -0.10 -0.19 -0.04 1.80 1.53 3dgaA1 ARG 122 HG2 0.02 0.10 -0.02 -0.04 1.67 1.73 3dgaA1 ARG 122 HG3 -0.01 0.16 -0.57 -0.04 1.67 1.20 3dgaA1 ARG 122 HD2 -0.02 -0.16 -0.20 -0.04 3.22 2.80 3dgaA1 ARG 122 HD3 -0.14 0.01 -0.39 -0.04 3.22 2.66 3dgaA1 ILE 123 H 0.04 0.65 0.28 -0.55 8.25 8.67 3dgaA1 ILE 123 HA 0.10 0.08 0.66 -0.75 4.18 4.25 3dgaA1 ILE 123 HB -0.04 -0.02 0.21 -0.04 1.89 2.00 3dgaA1 ILE 123 HG12 0.08 -0.01 -0.01 -0.04 1.49 1.51 3dgaA1 ILE 123 HG13 0.05 -0.00 -0.01 -0.04 1.21 1.20 3dgaA1 ILE 123 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 3dgaA1 ILE 123 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 3dgaA1 ASN 124 H 0.11 0.26 0.25 -0.55 8.53 8.61 3dgaA1 ASN 124 HA 0.08 0.16 0.76 -0.75 4.76 5.01 3dgaA1 ASN 124 HB2 0.10 0.06 0.23 -0.04 2.88 3.23 3dgaA1 ASN 124 HB3 0.12 -0.07 -0.02 -0.04 2.79 2.78 3dgaA1 ASN 124 HD21 0.14 0.34 -0.02 -0.04 7.03 7.45 3dgaA1 ASN 124 HD22 0.12 0.12 -0.01 -0.04 7.74 7.94 3dgaA1 VAL 125 H 0.01 0.70 0.44 -0.55 8.24 8.84 3dgaA1 VAL 125 HA -0.05 0.24 1.09 -0.75 4.13 4.66 3dgaA1 VAL 125 HB -0.07 -0.06 0.13 -0.04 2.12 2.07 3dgaA1 VAL 125 HG13 -0.07 -0.03 -0.24 -0.04 0.97 0.59 3dgaA1 VAL 125 HG23 -0.17 0.03 -0.24 -0.04 0.95 0.53 3dgaA1 ILE 126 H -0.22 0.78 0.35 -0.55 8.25 8.61 3dgaA1 ILE 126 HA -0.08 0.26 1.10 -0.75 4.18 4.71 3dgaA1 ILE 126 HB -0.56 -0.02 0.01 -0.04 1.89 1.28 3dgaA1 ILE 126 HG12 -0.47 -0.01 -0.14 -0.04 1.49 0.83 3dgaA1 ILE 126 HG13 -0.32 -0.03 -0.42 -0.04 1.21 0.40 3dgaA1 ILE 126 HG23 -0.11 -0.01 -0.29 -0.04 0.93 0.48 3dgaA1 ILE 126 HD13 -1.56 0.02 -0.19 -0.04 0.88 -0.89 3dgaA1 LEU 127 H -0.01 0.67 0.35 -0.55 8.37 8.83 3dgaA1 LEU 127 HA -0.01 0.37 0.91 -0.75 4.35 4.86 3dgaA1 LEU 127 HB2 0.04 -0.08 0.09 -0.04 1.64 1.66 3dgaA1 LEU 127 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.53 3dgaA1 LEU 127 HG 0.05 0.05 -0.21 -0.04 1.64 1.49 3dgaA1 LEU 127 HD13 0.23 -0.02 -0.17 -0.04 0.93 0.94 3dgaA1 LEU 127 HD23 0.06 0.03 -0.24 -0.04 0.89 0.70 3dgaA1 SER 128 H -0.00 0.73 0.36 -0.55 8.46 9.00 3dgaA1 SER 128 HA 0.04 -0.06 0.55 -0.75 4.49 4.26 3dgaA1 SER 128 HB2 0.07 0.09 -0.09 -0.04 3.95 3.98 3dgaA1 SER 128 HB3 0.05 0.16 -0.14 -0.04 3.93 3.96 3dgaA1 ARG 129 H 0.03 -0.06 0.25 -0.55 8.46 8.13 3dgaA1 ARG 129 HA 0.02 0.26 0.93 -0.75 4.34 4.80 3dgaA1 ARG 129 HB2 0.02 -0.05 0.09 -0.04 1.90 1.91 3dgaA1 ARG 129 HB3 0.01 0.06 0.08 -0.04 1.80 1.91 3dgaA1 ARG 129 HG2 0.01 0.14 0.02 -0.04 1.67 1.80 3dgaA1 ARG 129 HG3 0.02 -0.11 -0.11 -0.04 1.67 1.42 3dgaA1 ARG 129 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 3dgaA1 ARG 129 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 3dgaA1 THR 130 H 0.03 -0.13 0.20 -0.55 8.28 7.83 3dgaA1 THR 130 HA 0.02 0.22 0.67 -0.75 4.39 4.53 3dgaA1 THR 130 HB 0.01 0.07 0.11 -0.04 4.32 4.46 3dgaA1 THR 130 HG23 0.02 -0.02 0.06 -0.04 1.22 1.23 3dgaA1 LEU 131 H 0.06 -0.06 -0.16 -0.55 8.37 7.67 3dgaA1 LEU 131 HA 0.03 0.26 0.98 -0.75 4.35 4.87 3dgaA1 LEU 131 HB2 0.24 -0.06 -0.09 -0.04 1.64 1.69 3dgaA1 LEU 131 HB3 0.09 0.10 -0.06 -0.04 1.64 1.73 3dgaA1 LEU 131 HG 0.02 -0.18 -0.20 -0.04 1.64 1.25 3dgaA1 LEU 131 HD13 -0.20 0.02 -0.09 -0.04 0.93 0.62 3dgaA1 LEU 131 HD23 -0.06 0.10 -0.16 -0.04 0.89 0.73 3dgaA1 LYS 132 H 0.08 0.19 0.12 -0.55 8.42 8.26 3dgaA1 LYS 132 HA 0.05 0.22 0.72 -0.75 4.32 4.56 3dgaA1 LYS 132 HB2 0.04 -0.03 0.00 -0.04 1.87 1.84 3dgaA1 LYS 132 HB3 0.02 -0.02 0.09 -0.04 1.79 1.85 3dgaA1 LYS 132 HG2 0.02 0.08 -0.18 -0.04 1.46 1.34 3dgaA1 LYS 132 HG3 0.03 -0.01 -0.43 -0.04 1.46 1.01 3dgaA1 LYS 132 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 3dgaA1 LYS 132 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 3dgaA1 LYS 132 HE2 0.01 0.04 -0.10 -0.04 2.99 2.90 3dgaA1 LYS 132 HE3 0.01 0.00 -0.04 -0.04 2.99 2.91 3dgaA1 LYS 133 H 0.01 0.20 0.11 -0.55 8.42 8.18 3dgaA1 LYS 133 HA 0.04 0.09 0.28 -0.75 4.32 3.96 3dgaA1 LYS 133 HB2 -0.05 0.14 0.11 -0.04 1.87 2.03 3dgaA1 LYS 133 HB3 -0.06 -0.02 0.17 -0.04 1.79 1.84 3dgaA1 LYS 133 HG2 -0.00 -0.12 0.08 -0.04 1.46 1.37 3dgaA1 LYS 133 HG3 -0.00 0.08 -0.17 -0.04 1.46 1.33 3dgaA1 LYS 133 HD2 -0.05 0.08 0.01 -0.04 1.69 1.69 3dgaA1 LYS 133 HD3 -0.04 -0.00 0.05 -0.04 1.68 1.65 3dgaA1 LYS 133 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3dgaA1 LYS 133 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 3dgaA1 GLU 134 H 0.04 -0.01 -0.37 -0.55 8.60 7.72 3dgaA1 GLU 134 HA 0.03 0.18 0.40 -0.75 4.29 4.15 3dgaA1 GLU 134 HB2 0.02 -0.05 -0.02 -0.04 2.09 1.99 3dgaA1 GLU 134 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 3dgaA1 GLU 134 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 3dgaA1 GLU 134 HG3 0.01 0.06 0.00 -0.04 2.34 2.37 3dgaA1 ASP 135 H 0.10 0.48 -0.27 -0.55 8.40 8.16 3dgaA1 ASP 135 HA -0.06 0.14 0.64 -0.75 4.63 4.60 3dgaA1 ASP 135 HB2 -0.14 0.03 0.06 -0.04 2.71 2.63 3dgaA1 ASP 135 HB3 -0.26 -0.02 0.10 -0.04 2.70 2.48 3dgaA1 PHE 136 H 0.24 0.44 -0.27 -0.55 8.34 8.19 3dgaA1 PHE 136 HA 0.03 0.13 0.96 -0.75 4.62 4.99 3dgaA1 PHE 136 HB2 -0.11 0.13 -0.02 -0.04 3.15 3.12 3dgaA1 PHE 136 HB3 -0.07 -0.11 -0.05 -0.04 3.06 2.79 3dgaA1 PHE 136 HD2 -0.18 0.05 -0.16 -0.04 7.28 6.95 3dgaA1 PHE 136 HE2 -0.48 -0.05 -0.26 -0.04 7.38 6.55 3dgaA1 PHE 136 HZ -0.18 -0.09 -0.18 -0.04 7.32 6.83 3dgaA1 ASP 137 H 0.18 0.05 0.14 -0.55 8.40 8.22 3dgaA1 ASP 137 HA 0.07 0.21 0.75 -0.75 4.63 4.90 3dgaA1 ASP 137 HB2 0.06 0.01 0.02 -0.04 2.71 2.75 3dgaA1 ASP 137 HB3 0.10 -0.03 0.08 -0.04 2.70 2.81 3dgaA1 GLU 138 H 0.23 -0.09 0.00 -0.55 8.60 8.20 3dgaA1 GLU 138 HA 0.11 0.13 0.33 -0.75 4.29 4.12 3dgaA1 GLU 138 HB2 0.26 -0.05 -0.13 -0.04 2.09 2.13 3dgaA1 GLU 138 HB3 0.25 0.03 -0.03 -0.04 1.99 2.19 3dgaA1 GLU 138 HG2 0.51 0.02 -0.22 -0.04 2.34 2.61 3dgaA1 GLU 138 HG3 0.23 0.10 -0.09 -0.04 2.34 2.54 3dgaA1 ASP 139 H 0.08 0.16 0.09 -0.55 8.40 8.18 3dgaA1 ASP 139 HA -0.06 0.13 0.58 -0.75 4.63 4.53 3dgaA1 ASP 139 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 3dgaA1 ASP 139 HB3 0.04 -0.00 0.26 -0.04 2.70 2.96 3dgaA1 VAL 140 H -0.17 0.43 0.10 -0.55 8.24 8.04 3dgaA1 VAL 140 HA -0.09 0.23 0.86 -0.75 4.13 4.38 3dgaA1 VAL 140 HB -0.43 0.03 -0.07 -0.04 2.12 1.61 3dgaA1 VAL 140 HG13 -0.24 -0.04 -0.37 -0.04 0.97 0.27 3dgaA1 VAL 140 HG23 -0.63 0.00 -0.30 -0.04 0.95 -0.02 3dgaA1 TYR 141 H 0.05 0.71 0.36 -0.55 8.29 8.86 3dgaA1 TYR 141 HA -0.16 0.14 0.89 -0.75 4.56 4.68 3dgaA1 TYR 141 HB2 -0.13 0.01 0.15 -0.04 3.06 3.04 3dgaA1 TYR 141 HB3 -0.11 -0.00 -0.03 -0.04 2.98 2.79 3dgaA1 TYR 141 HD2 -0.08 0.06 -0.02 -0.04 7.15 7.07 3dgaA1 TYR 141 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 3dgaA1 ILE 142 H -0.10 0.20 0.19 -0.55 8.25 8.00 3dgaA1 ILE 142 HA -0.23 0.26 1.00 -0.75 4.18 4.46 3dgaA1 ILE 142 HB -0.12 -0.08 0.04 -0.04 1.89 1.69 3dgaA1 ILE 142 HG12 -0.34 0.06 -0.20 -0.04 1.49 0.97 3dgaA1 ILE 142 HG13 -0.31 -0.07 -0.33 -0.04 1.21 0.46 3dgaA1 ILE 142 HG23 -0.12 -0.00 -0.17 -0.04 0.93 0.59 3dgaA1 ILE 142 HD13 -1.15 0.04 -0.36 -0.04 0.88 -0.63 3dgaA1 ILE 143 H -0.08 0.65 0.37 -0.55 8.25 8.65 3dgaA1 ILE 143 HA -0.02 0.12 0.74 -0.75 4.18 4.26 3dgaA1 ILE 143 HB -0.02 -0.12 0.05 -0.04 1.89 1.77 3dgaA1 ILE 143 HG12 -0.04 0.14 -0.18 -0.04 1.49 1.37 3dgaA1 ILE 143 HG13 -0.00 -0.12 -0.11 -0.04 1.21 0.94 3dgaA1 ILE 143 HG23 -0.03 0.01 -0.34 -0.04 0.93 0.54 3dgaA1 ILE 143 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.70 3dgaA1 ASN 144 H -0.01 0.14 0.19 -0.55 8.53 8.30 3dgaA1 ASN 144 HA 0.00 0.20 0.97 -0.75 4.76 5.19 3dgaA1 ASN 144 HB2 0.00 -0.04 0.22 -0.04 2.88 3.03 3dgaA1 ASN 144 HB3 0.00 0.13 0.14 -0.04 2.79 3.02 3dgaA1 ASN 144 HD21 -0.00 0.01 0.01 -0.04 7.03 7.00 3dgaA1 ASN 144 HD22 0.00 0.05 0.04 -0.04 7.74 7.78 3dgaA1 LYS 145 H -0.01 0.18 0.03 -0.55 8.42 8.06 3dgaA1 LYS 145 HA -0.01 0.23 0.78 -0.75 4.32 4.56 3dgaA1 LYS 145 HB2 -0.02 -0.07 0.02 -0.04 1.87 1.77 3dgaA1 LYS 145 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 3dgaA1 LYS 145 HG2 -0.01 0.11 -0.00 -0.04 1.46 1.51 3dgaA1 LYS 145 HG3 -0.01 -0.04 -0.40 -0.04 1.46 0.97 3dgaA1 LYS 145 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3dgaA1 LYS 145 HD3 -0.01 0.07 -0.02 -0.04 1.68 1.68 3dgaA1 LYS 145 HE2 -0.01 -0.10 -0.04 -0.04 2.99 2.80 3dgaA1 LYS 145 HE3 -0.01 0.07 -0.03 -0.04 2.99 2.98 3dgaA1 VAL 146 H -0.05 0.23 0.13 -0.55 8.24 8.00 3dgaA1 VAL 146 HA 0.01 0.13 0.44 -0.75 4.13 3.96 3dgaA1 VAL 146 HB -0.16 0.01 0.09 -0.04 2.12 2.02 3dgaA1 VAL 146 HG13 -0.39 0.03 -0.10 -0.04 0.97 0.48 3dgaA1 VAL 146 HG23 -0.25 0.02 -0.03 -0.04 0.95 0.65 3dgaA1 GLU 147 H -0.04 0.08 -0.06 -0.55 8.60 8.03 3dgaA1 GLU 147 HA -0.03 0.13 0.32 -0.75 4.29 3.96 3dgaA1 GLU 147 HB2 -0.02 -0.04 0.01 -0.04 2.09 2.00 3dgaA1 GLU 147 HB3 -0.01 0.10 0.01 -0.04 1.99 2.04 3dgaA1 GLU 147 HG2 -0.02 0.09 0.02 -0.04 2.34 2.39 3dgaA1 GLU 147 HG3 -0.03 0.05 0.03 -0.04 2.34 2.35 3dgaA1 ASP 148 H -0.02 0.05 -0.63 -0.55 8.40 7.25 3dgaA1 ASP 148 HA -0.03 0.11 0.39 -0.75 4.63 4.34 3dgaA1 ASP 148 HB2 -0.02 0.09 0.09 -0.04 2.71 2.84 3dgaA1 ASP 148 HB3 -0.02 0.08 0.02 -0.04 2.70 2.73 3dgaA1 LEU 149 H -0.01 0.32 -0.24 -0.55 8.37 7.89 3dgaA1 LEU 149 HA -0.08 0.05 0.32 -0.75 4.35 3.88 3dgaA1 LEU 149 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 3dgaA1 LEU 149 HB3 0.06 0.17 0.12 -0.04 1.64 1.95 3dgaA1 LEU 149 HG -0.07 0.05 -0.38 -0.04 1.64 1.19 3dgaA1 LEU 149 HD13 -0.13 -0.00 -0.08 -0.04 0.93 0.68 3dgaA1 LEU 149 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 3dgaA1 ILE 150 H -0.06 0.26 -0.27 -0.55 8.25 7.63 3dgaA1 ILE 150 HA -0.33 0.07 0.33 -0.75 4.18 3.50 3dgaA1 ILE 150 HB -0.05 0.12 0.07 -0.04 1.89 1.98 3dgaA1 ILE 150 HG12 -0.03 0.08 0.07 -0.04 1.49 1.56 3dgaA1 ILE 150 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.13 3dgaA1 ILE 150 HG23 -0.06 0.01 -0.06 -0.04 0.93 0.78 3dgaA1 ILE 150 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 3dgaA1 VAL 151 H -0.08 0.27 -0.21 -0.55 8.24 7.67 3dgaA1 VAL 151 HA -0.05 0.08 0.38 -0.75 4.13 3.78 3dgaA1 VAL 151 HB -0.04 0.06 0.13 -0.04 2.12 2.22 3dgaA1 VAL 151 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 3dgaA1 VAL 151 HG23 -0.02 0.05 0.03 -0.04 0.95 0.97 3dgaA1 LEU 152 H -0.11 0.57 -0.14 -0.55 8.37 8.15 3dgaA1 LEU 152 HA -0.09 0.01 0.37 -0.75 4.35 3.89 3dgaA1 LEU 152 HB2 -0.11 -0.05 0.06 -0.04 1.64 1.50 3dgaA1 LEU 152 HB3 -0.17 0.12 0.15 -0.04 1.64 1.69 3dgaA1 LEU 152 HG -0.36 0.04 -0.26 -0.04 1.64 1.02 3dgaA1 LEU 152 HD13 -0.29 -0.01 -0.03 -0.04 0.93 0.55 3dgaA1 LEU 152 HD23 -0.35 -0.02 -0.11 -0.04 0.89 0.36 3dgaA1 LEU 153 H -0.24 0.66 -0.11 -0.55 8.37 8.12 3dgaA1 LEU 153 HA -0.18 -0.01 0.31 -0.75 4.35 3.72 3dgaA1 LEU 153 HB2 -0.64 0.06 0.09 -0.04 1.64 1.10 3dgaA1 LEU 153 HB3 -0.20 0.04 -0.03 -0.04 1.64 1.41 3dgaA1 LEU 153 HG -0.27 0.20 -0.04 -0.04 1.64 1.48 3dgaA1 LEU 153 HD13 -0.17 -0.01 -0.12 -0.04 0.93 0.59 3dgaA1 LEU 153 HD23 -0.61 -0.02 -0.12 -0.04 0.89 0.10 3dgaA1 GLY 154 H -0.24 0.42 -0.33 -0.55 8.43 7.73 3dgaA1 GLY 154 HA2 0.18 0.02 0.35 -0.51 4.01 4.06 3dgaA1 GLY 154 HA3 0.03 -0.02 0.29 -0.51 4.01 3.80 3dgaA1 LYS 155 H -0.02 0.30 -0.52 -0.55 8.42 7.63 3dgaA1 LYS 155 HA 0.05 0.11 0.75 -0.75 4.32 4.47 3dgaA1 LYS 155 HB2 -0.01 0.06 0.08 -0.04 1.87 1.96 3dgaA1 LYS 155 HB3 0.03 -0.11 0.08 -0.04 1.79 1.75 3dgaA1 LYS 155 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 3dgaA1 LYS 155 HG3 0.00 0.18 -0.04 -0.04 1.46 1.56 3dgaA1 LYS 155 HD2 0.00 -0.04 -0.09 -0.04 1.69 1.52 3dgaA1 LYS 155 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 3dgaA1 LYS 155 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 3dgaA1 LYS 155 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 3dgaA1 LEU 156 H 0.07 0.32 -0.17 -0.55 8.37 8.05 3dgaA1 LEU 156 HA 0.07 0.14 0.93 -0.75 4.35 4.74 3dgaA1 LEU 156 HB2 0.05 0.03 -0.05 -0.04 1.64 1.62 3dgaA1 LEU 156 HB3 0.07 -0.01 -0.08 -0.04 1.64 1.58 3dgaA1 LEU 156 HG -0.15 0.15 -0.13 -0.04 1.64 1.47 3dgaA1 LEU 156 HD13 -0.45 -0.03 -0.17 -0.04 0.93 0.23 3dgaA1 LEU 156 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 3dgaA1 ASN 157 H 0.11 0.15 0.11 -0.55 8.53 8.35 3dgaA1 ASN 157 HA 0.21 0.17 0.75 -0.75 4.76 5.13 3dgaA1 ASN 157 HB2 0.03 -0.01 0.14 -0.04 2.88 2.99 3dgaA1 ASN 157 HB3 -0.12 -0.06 -0.07 -0.04 2.79 2.49 3dgaA1 ASN 157 HD21 0.09 -0.00 0.08 -0.04 7.03 7.16 3dgaA1 ASN 157 HD22 0.06 -0.01 0.05 -0.04 7.74 7.80 3dgaA1 TYR 158 H -0.08 0.37 0.11 -0.55 8.29 8.15 3dgaA1 TYR 158 HA -0.07 0.05 0.52 -0.75 4.56 4.30 3dgaA1 TYR 158 HB2 0.02 0.08 0.07 -0.04 3.06 3.20 3dgaA1 TYR 158 HB3 -0.01 0.03 -0.34 -0.04 2.98 2.63 3dgaA1 TYR 158 HD2 0.03 -0.08 -0.63 -0.04 7.15 6.43 3dgaA1 TYR 158 HE2 0.03 0.14 -0.16 -0.04 6.85 6.82 3dgaA1 TYR 159 H 0.24 0.47 0.07 -0.55 8.29 8.52 3dgaA1 TYR 159 HA -0.01 0.05 0.57 -0.75 4.56 4.42 3dgaA1 TYR 159 HB2 -0.05 -0.07 -0.06 -0.04 3.06 2.84 3dgaA1 TYR 159 HB3 0.05 -0.04 0.12 -0.04 2.98 3.06 3dgaA1 TYR 159 HD2 0.05 0.11 -0.01 -0.04 7.15 7.25 3dgaA1 TYR 159 HE2 0.07 0.03 -0.05 -0.04 6.85 6.86 3dgaA1 LYS 160 H 0.30 0.11 0.17 -0.55 8.42 8.45 3dgaA1 LYS 160 HA 0.11 0.36 0.98 -0.75 4.32 5.02 3dgaA1 LYS 160 HB2 -0.06 -0.02 0.02 -0.04 1.87 1.78 3dgaA1 LYS 160 HB3 -0.27 0.05 0.03 -0.04 1.79 1.57 3dgaA1 LYS 160 HG2 -0.08 0.10 -0.05 -0.04 1.46 1.39 3dgaA1 LYS 160 HG3 -0.72 -0.13 -0.32 -0.04 1.46 0.25 3dgaA1 LYS 160 HD2 0.06 0.03 -0.07 -0.04 1.69 1.68 3dgaA1 LYS 160 HD3 -0.34 -0.01 -0.07 -0.04 1.68 1.21 3dgaA1 LYS 160 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 3dgaA1 LYS 160 HE3 -0.36 -0.04 -0.08 -0.04 2.99 2.47 3dgaA1 CYS 161 H 0.01 0.87 0.44 -0.55 8.50 9.27 3dgaA1 CYS 161 HA -0.11 0.12 1.06 -0.75 4.58 4.89 3dgaA1 CYS 161 HB2 -0.25 0.03 -0.01 -0.04 2.97 2.69 3dgaA1 CYS 161 HB3 -0.04 0.15 0.19 -0.04 2.97 3.24 3dgaA1 PHE 162 H 0.10 0.92 0.44 -0.55 8.34 9.25 3dgaA1 PHE 162 HA 0.16 0.22 1.02 -0.75 4.62 5.27 3dgaA1 PHE 162 HB2 0.02 0.06 0.15 -0.04 3.15 3.34 3dgaA1 PHE 162 HB3 0.09 -0.07 -0.15 -0.04 3.06 2.88 3dgaA1 PHE 162 HD2 0.10 0.02 -0.16 -0.04 7.28 7.19 3dgaA1 PHE 162 HE2 -0.12 0.03 -0.12 -0.04 7.38 7.13 3dgaA1 PHE 162 HZ -0.21 0.02 -0.13 -0.04 7.32 6.96 3dgaA1 ILE 163 H 0.21 0.76 0.39 -0.55 8.25 9.06 3dgaA1 ILE 163 HA -0.08 0.15 0.88 -0.75 4.18 4.37 3dgaA1 ILE 163 HB 0.10 -0.05 0.30 -0.04 1.89 2.21 3dgaA1 ILE 163 HG12 -0.13 0.22 0.01 -0.04 1.49 1.54 3dgaA1 ILE 163 HG13 -0.39 -0.02 -0.08 -0.04 1.21 0.68 3dgaA1 ILE 163 HG23 -0.32 -0.05 -0.05 -0.04 0.93 0.47 3dgaA1 ILE 163 HD13 -0.96 -0.01 -0.09 -0.04 0.88 -0.23 3dgaA1 ILE 164 H 0.10 0.48 0.25 -0.55 8.25 8.53 3dgaA1 ILE 164 HA 0.35 0.22 0.68 -0.75 4.18 4.67 3dgaA1 ILE 164 HB 0.26 -0.01 0.12 -0.04 1.89 2.22 3dgaA1 ILE 164 HG12 0.13 0.11 -0.14 -0.04 1.49 1.55 3dgaA1 ILE 164 HG13 0.08 -0.07 -0.24 -0.04 1.21 0.94 3dgaA1 ILE 164 HG23 0.37 0.04 -0.08 -0.04 0.93 1.22 3dgaA1 ILE 164 HD13 0.22 0.00 -0.13 -0.04 0.88 0.93 3dgaA1 GLY 165 H -0.10 -0.00 -0.48 -0.55 8.43 7.31 3dgaA1 GLY 165 HA2 -0.46 -0.03 0.22 -0.51 4.01 3.23 3dgaA1 GLY 165 HA3 -1.58 -0.03 0.29 -0.51 4.01 2.18 3dgaA1 GLY 166 H -0.87 0.26 0.04 -0.55 8.43 7.31 3dgaA1 GLY 166 HA2 -0.09 0.17 0.33 -0.51 4.01 3.92 3dgaA1 GLY 166 HA3 -0.09 -0.00 0.66 -0.51 4.01 4.07 3dgaA1 SER 167 H 0.03 0.22 0.11 -0.55 8.46 8.28 3dgaA1 SER 167 HA 0.30 0.12 0.40 -0.75 4.49 4.55 3dgaA1 SER 167 HB2 0.14 0.32 0.10 -0.04 3.95 4.46 3dgaA1 SER 167 HB3 0.12 -0.01 0.03 -0.04 3.93 4.03 3dgaA1 VAL 168 H 0.02 0.05 -0.16 -0.55 8.24 7.60 3dgaA1 VAL 168 HA 0.05 0.14 0.40 -0.75 4.13 3.97 3dgaA1 VAL 168 HB 0.03 -0.08 0.02 -0.04 2.12 2.05 3dgaA1 VAL 168 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 3dgaA1 VAL 168 HG23 0.03 0.01 0.05 -0.04 0.95 1.00 3dgaA1 VAL 169 H -0.01 0.00 -0.39 -0.55 8.24 7.29 3dgaA1 VAL 169 HA 0.15 0.07 0.35 -0.75 4.13 3.95 3dgaA1 VAL 169 HB -0.16 -0.03 -0.34 -0.04 2.12 1.55 3dgaA1 VAL 169 HG13 0.03 0.04 -0.22 -0.04 0.97 0.78 3dgaA1 VAL 169 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.85 3dgaA1 TYR 170 H -0.10 0.56 -0.06 -0.55 8.29 8.13 3dgaA1 TYR 170 HA 0.09 0.04 0.29 -0.75 4.56 4.24 3dgaA1 TYR 170 HB2 -0.13 0.06 0.16 -0.04 3.06 3.12 3dgaA1 TYR 170 HB3 -0.41 0.03 -0.05 -0.04 2.98 2.51 3dgaA1 TYR 170 HD2 0.19 -0.02 -0.08 -0.04 7.15 7.20 3dgaA1 TYR 170 HE2 0.21 0.14 -0.09 -0.04 6.85 7.07 3dgaA1 GLN 171 H 0.09 0.56 -0.18 -0.55 8.47 8.39 3dgaA1 GLN 171 HA -0.04 -0.00 0.36 -0.75 4.36 3.93 3dgaA1 GLN 171 HB2 0.03 0.18 0.19 -0.04 2.15 2.51 3dgaA1 GLN 171 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 3dgaA1 GLN 171 HG2 0.00 -0.03 0.05 -0.04 2.40 2.38 3dgaA1 GLN 171 HG3 0.03 -0.02 0.01 -0.04 2.39 2.38 3dgaA1 GLN 171 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 3dgaA1 GLN 171 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 3dgaA1 GLU 172 H 0.08 0.47 -0.11 -0.55 8.60 8.50 3dgaA1 GLU 172 HA -0.01 0.04 0.51 -0.75 4.29 4.08 3dgaA1 GLU 172 HB2 -0.08 -0.04 0.09 -0.04 2.09 2.02 3dgaA1 GLU 172 HB3 0.00 0.02 0.12 -0.04 1.99 2.09 3dgaA1 GLU 172 HG2 0.15 0.22 0.16 -0.04 2.34 2.83 3dgaA1 GLU 172 HG3 -0.26 -0.03 -0.19 -0.04 2.34 1.83 3dgaA1 PHE 173 H 0.30 0.58 -0.17 -0.55 8.34 8.49 3dgaA1 PHE 173 HA 0.04 0.04 0.50 -0.75 4.62 4.45 3dgaA1 PHE 173 HB2 0.10 0.12 0.05 -0.04 3.15 3.38 3dgaA1 PHE 173 HB3 0.09 -0.01 -0.11 -0.04 3.06 3.00 3dgaA1 PHE 173 HD2 0.04 0.14 -0.05 -0.04 7.28 7.36 3dgaA1 PHE 173 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 3dgaA1 PHE 173 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 3dgaA1 LEU 174 H 0.13 0.43 -0.29 -0.55 8.37 8.09 3dgaA1 LEU 174 HA 0.17 0.06 0.61 -0.75 4.35 4.44 3dgaA1 LEU 174 HB2 0.03 0.12 0.11 -0.04 1.64 1.85 3dgaA1 LEU 174 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.60 3dgaA1 LEU 174 HG 0.08 0.08 -0.09 -0.04 1.64 1.67 3dgaA1 LEU 174 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.56 3dgaA1 LEU 174 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 3dgaA1 GLU 175 H 0.04 0.38 -0.01 -0.55 8.60 8.46 3dgaA1 GLU 175 HA 0.03 0.05 0.40 -0.75 4.29 4.02 3dgaA1 GLU 175 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 3dgaA1 GLU 175 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 3dgaA1 GLU 175 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 3dgaA1 GLU 175 HG3 0.01 0.34 0.16 -0.04 2.34 2.81 3dgaA1 LYS 176 H -0.02 0.33 -0.19 -0.55 8.42 7.98 3dgaA1 LYS 176 HA -0.01 0.09 0.42 -0.75 4.32 4.07 3dgaA1 LYS 176 HB2 -0.10 0.01 0.02 -0.04 1.87 1.76 3dgaA1 LYS 176 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.75 3dgaA1 LYS 176 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.37 3dgaA1 LYS 176 HG3 -0.09 0.09 0.10 -0.04 1.46 1.52 3dgaA1 LYS 176 HD2 -0.28 0.01 -0.02 -0.04 1.69 1.37 3dgaA1 LYS 176 HD3 -0.15 -0.03 -0.01 -0.04 1.68 1.46 3dgaA1 LYS 176 HE2 -0.10 0.01 0.02 -0.04 2.99 2.88 3dgaA1 LYS 176 HE3 -0.13 -0.13 0.01 -0.04 2.99 2.70 3dgaA1 LYS 177 H 0.07 0.21 -0.91 -0.55 8.42 7.24 3dgaA1 LYS 177 HA 0.12 0.07 0.29 -0.75 4.32 4.04 3dgaA1 LYS 177 HB2 0.03 0.15 0.20 -0.04 1.87 2.20 3dgaA1 LYS 177 HB3 0.03 -0.03 0.19 -0.04 1.79 1.94 3dgaA1 LYS 177 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.43 3dgaA1 LYS 177 HG3 0.03 0.11 -0.45 -0.04 1.46 1.11 3dgaA1 LYS 177 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 3dgaA1 LYS 177 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 3dgaA1 LYS 177 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 3dgaA1 LYS 177 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.89 3dgaA1 LEU 178 H 0.12 0.40 -0.09 -0.55 8.37 8.26 3dgaA1 LEU 178 HA 0.10 0.07 0.58 -0.75 4.35 4.34 3dgaA1 LEU 178 HB2 0.27 0.06 0.07 -0.04 1.64 2.00 3dgaA1 LEU 178 HB3 0.29 -0.02 0.09 -0.04 1.64 1.95 3dgaA1 LEU 178 HG 0.01 0.06 -0.25 -0.04 1.64 1.42 3dgaA1 LEU 178 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.63 3dgaA1 LEU 178 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 3dgaA1 ILE 179 H 0.20 0.11 -0.40 -0.55 8.25 7.60 3dgaA1 ILE 179 HA 0.11 0.35 0.93 -0.75 4.18 4.81 3dgaA1 ILE 179 HB 0.24 -0.02 -0.04 -0.04 1.89 2.03 3dgaA1 ILE 179 HG12 0.24 0.07 -0.36 -0.04 1.49 1.40 3dgaA1 ILE 179 HG13 0.18 -0.07 -0.24 -0.04 1.21 1.05 3dgaA1 ILE 179 HG23 0.12 -0.07 -0.22 -0.04 0.93 0.72 3dgaA1 ILE 179 HD13 0.19 0.04 -0.37 -0.04 0.88 0.69 3dgaA1 LYS 180 H -0.08 0.81 0.38 -0.55 8.42 8.97 3dgaA1 LYS 180 HA 0.05 0.10 0.59 -0.75 4.32 4.30 3dgaA1 LYS 180 HB2 -0.21 0.00 -0.08 -0.04 1.87 1.55 3dgaA1 LYS 180 HB3 -0.60 0.04 0.02 -0.04 1.79 1.20 3dgaA1 LYS 180 HG2 0.05 -0.04 -0.18 -0.04 1.46 1.25 3dgaA1 LYS 180 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 3dgaA1 LYS 180 HD2 -0.18 0.08 -0.01 -0.04 1.69 1.54 3dgaA1 LYS 180 HD3 -0.28 -0.01 -0.05 -0.04 1.68 1.29 3dgaA1 LYS 180 HE2 0.12 -0.04 -0.03 -0.04 2.99 3.01 3dgaA1 LYS 180 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3dgaA1 LYS 181 H 0.16 0.20 0.14 -0.55 8.42 8.37 3dgaA1 LYS 181 HA 0.20 0.09 0.50 -0.75 4.32 4.36 3dgaA1 LYS 181 HB2 0.54 -0.07 -0.08 -0.04 1.87 2.22 3dgaA1 LYS 181 HB3 -0.12 0.01 0.01 -0.04 1.79 1.65 3dgaA1 LYS 181 HG2 0.14 0.02 0.25 -0.04 1.46 1.82 3dgaA1 LYS 181 HG3 0.23 0.07 -0.26 -0.04 1.46 1.46 3dgaA1 LYS 181 HD2 0.27 -0.03 -0.10 -0.04 1.69 1.79 3dgaA1 LYS 181 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 3dgaA1 LYS 181 HE2 0.10 -0.01 -0.05 -0.04 2.99 3.00 3dgaA1 LYS 181 HE3 0.18 0.03 -0.05 -0.04 2.99 3.11 3dgaA1 ILE 182 H 0.04 0.54 0.16 -0.55 8.25 8.43 3dgaA1 ILE 182 HA 0.13 0.24 1.08 -0.75 4.18 4.87 3dgaA1 ILE 182 HB 0.07 -0.11 0.08 -0.04 1.89 1.89 3dgaA1 ILE 182 HG12 -0.03 0.05 -0.21 -0.04 1.49 1.26 3dgaA1 ILE 182 HG13 -0.33 -0.02 -0.42 -0.04 1.21 0.39 3dgaA1 ILE 182 HG23 0.07 -0.01 -0.34 -0.04 0.93 0.62 3dgaA1 ILE 182 HD13 -0.42 -0.00 -0.17 -0.04 0.88 0.25 3dgaA1 TYR 183 H 0.31 0.83 0.32 -0.55 8.29 9.20 3dgaA1 TYR 183 HA 0.23 0.12 0.81 -0.75 4.56 4.97 3dgaA1 TYR 183 HB2 0.18 0.01 0.33 -0.04 3.06 3.54 3dgaA1 TYR 183 HB3 0.25 -0.01 0.06 -0.04 2.98 3.25 3dgaA1 TYR 183 HD2 0.23 0.06 -0.04 -0.04 7.15 7.36 3dgaA1 TYR 183 HE2 -0.02 0.00 -0.10 -0.04 6.85 6.70 3dgaA1 PHE 184 H 0.34 0.66 0.34 -0.55 8.34 9.13 3dgaA1 PHE 184 HA 0.01 0.09 0.83 -0.75 4.62 4.80 3dgaA1 PHE 184 HB2 0.11 -0.04 -0.14 -0.04 3.15 3.04 3dgaA1 PHE 184 HB3 0.18 0.01 0.10 -0.04 3.06 3.30 3dgaA1 PHE 184 HD2 -0.34 -0.07 -0.38 -0.04 7.28 6.45 3dgaA1 PHE 184 HE2 -0.34 -0.01 -0.12 -0.04 7.38 6.88 3dgaA1 PHE 184 HZ 0.06 0.34 -0.06 -0.04 7.32 7.62 3dgaA1 THR 185 H -0.28 0.52 0.31 -0.55 8.28 8.29 3dgaA1 THR 185 HA -0.14 0.18 1.09 -0.75 4.39 4.77 3dgaA1 THR 185 HB -0.11 -0.08 0.37 -0.04 4.32 4.46 3dgaA1 THR 185 HG23 -0.43 -0.00 -0.21 -0.04 1.22 0.54 3dgaA1 ARG 186 H -0.31 0.44 0.24 -0.55 8.46 8.27 3dgaA1 ARG 186 HA -0.20 0.26 0.91 -0.75 4.34 4.55 3dgaA1 ARG 186 HB2 -0.53 -0.10 0.15 -0.04 1.90 1.38 3dgaA1 ARG 186 HB3 -1.46 0.04 -0.03 -0.04 1.80 0.30 3dgaA1 ARG 186 HG2 -0.11 0.06 -0.13 -0.04 1.67 1.45 3dgaA1 ARG 186 HG3 -0.10 0.00 -0.12 -0.04 1.67 1.42 3dgaA1 ARG 186 HD2 -0.81 0.01 -0.07 -0.04 3.22 2.31 3dgaA1 ARG 186 HD3 -0.27 -0.00 -0.07 -0.04 3.22 2.84 3dgaA1 ILE 187 H -0.20 0.76 0.26 -0.55 8.25 8.52 3dgaA1 ILE 187 HA -0.32 0.06 0.63 -0.75 4.18 3.80 3dgaA1 ILE 187 HB -0.37 0.01 0.07 -0.04 1.89 1.55 3dgaA1 ILE 187 HG12 -0.65 0.05 -0.22 -0.04 1.49 0.64 3dgaA1 ILE 187 HG13 -2.07 -0.00 -0.20 -0.04 1.21 -1.10 3dgaA1 ILE 187 HG23 -0.41 -0.03 -0.15 -0.04 0.93 0.30 3dgaA1 ILE 187 HD13 -0.63 -0.01 -0.16 -0.04 0.88 0.04 3dgaA1 ASN 188 H -0.10 0.64 0.27 -0.55 8.53 8.80 3dgaA1 ASN 188 HA 0.30 0.13 0.65 -0.75 4.76 5.09 3dgaA1 ASN 188 HB2 -0.02 -0.01 -0.04 -0.04 2.88 2.78 3dgaA1 ASN 188 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.88 3dgaA1 ASN 188 HD21 -0.03 0.00 -0.00 -0.04 7.03 6.96 3dgaA1 ASN 188 HD22 -0.03 -0.04 0.01 -0.04 7.74 7.65 3dgaA1 SER 189 H 0.12 0.53 -0.03 -0.55 8.46 8.53 3dgaA1 SER 189 HA -0.03 0.11 0.58 -0.75 4.49 4.39 3dgaA1 SER 189 HB2 -0.17 0.02 0.08 -0.04 3.95 3.84 3dgaA1 SER 189 HB3 -0.00 0.10 0.07 -0.04 3.93 4.06 3dgaA1 THR 190 H -0.25 0.18 0.16 -0.55 8.28 7.83 3dgaA1 THR 190 HA 0.02 0.31 1.16 -0.75 4.39 5.12 3dgaA1 THR 190 HB -0.11 -0.04 0.07 -0.04 4.32 4.20 3dgaA1 THR 190 HG23 0.00 0.03 -0.31 -0.04 1.22 0.90 3dgaA1 TYR 191 H 0.23 0.46 0.25 -0.55 8.29 8.67 3dgaA1 TYR 191 HA 0.08 0.15 0.73 -0.75 4.56 4.78 3dgaA1 TYR 191 HB2 0.19 -0.03 -0.19 -0.04 3.06 2.99 3dgaA1 TYR 191 HB3 0.11 0.09 -0.07 -0.04 2.98 3.07 3dgaA1 TYR 191 HD2 0.19 0.05 -0.16 -0.04 7.15 7.19 3dgaA1 TYR 191 HE2 0.08 0.01 -0.16 -0.04 6.85 6.75 3dgaA1 GLU 192 H 0.18 0.17 0.13 -0.55 8.60 8.53 3dgaA1 GLU 192 HA 0.11 0.02 0.59 -0.75 4.29 4.25 3dgaA1 GLU 192 HB2 0.07 0.01 0.13 -0.04 2.09 2.26 3dgaA1 GLU 192 HB3 0.07 0.04 0.12 -0.04 1.99 2.18 3dgaA1 GLU 192 HG2 0.04 -0.01 -0.15 -0.04 2.34 2.19 3dgaA1 GLU 192 HG3 0.06 0.00 0.09 -0.04 2.34 2.46 3dgaA1 CYS 193 H 0.12 0.20 0.29 -0.55 8.50 8.57 3dgaA1 CYS 193 HA -0.04 0.20 0.84 -0.75 4.58 4.82 3dgaA1 CYS 193 HB2 0.21 -0.05 0.04 -0.04 2.97 3.13 3dgaA1 CYS 193 HB3 -0.26 0.02 0.19 -0.04 2.97 2.87 3dgaA1 ASP 194 H -0.24 0.56 0.55 -0.55 8.40 8.72 3dgaA1 ASP 194 HA -0.03 0.22 0.91 -0.75 4.63 4.98 3dgaA1 ASP 194 HB2 -0.03 0.02 0.17 -0.04 2.71 2.83 3dgaA1 ASP 194 HB3 -0.02 0.07 0.03 -0.04 2.70 2.74 3dgaA1 VAL 195 H -0.54 0.34 0.41 -0.55 8.24 7.90 3dgaA1 VAL 195 HA -0.22 0.21 0.86 -0.75 4.13 4.22 3dgaA1 VAL 195 HB -0.05 -0.03 0.12 -0.04 2.12 2.11 3dgaA1 VAL 195 HG13 -0.07 -0.00 -0.14 -0.04 0.97 0.72 3dgaA1 VAL 195 HG23 -0.13 -0.00 0.03 -0.04 0.95 0.82 3dgaA1 PHE 196 H 0.12 0.25 0.20 -0.55 8.34 8.36 3dgaA1 PHE 196 HA 0.17 0.12 1.15 -0.75 4.62 5.31 3dgaA1 PHE 196 HB2 0.16 0.01 -0.09 -0.04 3.15 3.20 3dgaA1 PHE 196 HB3 0.15 0.15 0.06 -0.04 3.06 3.37 3dgaA1 PHE 196 HD2 0.08 0.01 -0.22 -0.04 7.28 7.10 3dgaA1 PHE 196 HE2 0.05 0.02 -0.16 -0.04 7.38 7.25 3dgaA1 PHE 196 HZ 0.04 0.12 -0.20 -0.04 7.32 7.23 3dgaA1 PHE 197 H 0.50 0.53 0.29 -0.55 8.34 9.11 3dgaA1 PHE 197 HA 0.22 0.01 0.56 -0.75 4.62 4.65 3dgaA1 PHE 197 HB2 0.14 -0.05 0.03 -0.04 3.15 3.23 3dgaA1 PHE 197 HB3 0.30 0.08 0.06 -0.04 3.06 3.46 3dgaA1 PHE 197 HD2 -0.10 0.11 -0.09 -0.04 7.28 7.15 3dgaA1 PHE 197 HE2 -0.74 -0.03 -0.13 -0.04 7.38 6.44 3dgaA1 PHE 197 HZ -0.15 -0.01 -0.14 -0.04 7.32 6.97 3dgaA1 PRO 198 HA 0.09 0.05 0.40 -0.51 4.44 4.47 3dgaA1 PRO 198 HB2 -0.17 0.01 -0.13 -0.04 2.28 1.95 3dgaA1 PRO 198 HB3 -0.05 0.05 0.03 -0.04 2.02 2.01 3dgaA1 PRO 198 HG2 -0.21 0.02 -0.04 -0.04 2.03 1.76 3dgaA1 PRO 198 HG3 -0.06 0.05 0.06 -0.04 2.03 2.04 3dgaA1 PRO 198 HD2 -1.58 0.08 0.09 -0.04 3.68 2.23 3dgaA1 PRO 198 HD3 -0.30 0.12 0.24 -0.04 3.65 3.66 3dgaA1 GLU 199 H -0.06 0.11 0.08 -0.55 8.60 8.18 3dgaA1 GLU 199 HA -0.18 0.10 0.55 -0.75 4.29 4.01 3dgaA1 GLU 199 HB2 -1.25 0.03 0.06 -0.04 2.09 0.89 3dgaA1 GLU 199 HB3 -0.31 -0.03 0.14 -0.04 1.99 1.75 3dgaA1 GLU 199 HG2 -0.20 -0.03 -0.19 -0.04 2.34 1.87 3dgaA1 GLU 199 HG3 -0.28 0.08 -0.16 -0.04 2.34 1.93 3dgaA1 ILE 200 H 0.05 0.18 0.07 -0.55 8.25 8.01 3dgaA1 ILE 200 HA 0.03 0.04 0.31 -0.75 4.18 3.81 3dgaA1 ILE 200 HB -0.12 -0.05 -0.04 -0.04 1.89 1.64 3dgaA1 ILE 200 HG12 0.04 0.01 -0.11 -0.04 1.49 1.40 3dgaA1 ILE 200 HG13 0.07 0.10 0.03 -0.04 1.21 1.36 3dgaA1 ILE 200 HG23 -0.13 0.01 -0.22 -0.04 0.93 0.55 3dgaA1 ILE 200 HD13 -0.96 -0.01 -0.10 -0.04 0.88 -0.24 3dgaA1 ASN 201 H 0.10 0.16 0.14 -0.55 8.53 8.38 3dgaA1 ASN 201 HA 0.02 0.13 0.66 -0.75 4.76 4.81 3dgaA1 ASN 201 HB2 0.03 0.13 0.14 -0.04 2.88 3.13 3dgaA1 ASN 201 HB3 0.06 -0.07 0.24 -0.04 2.79 2.98 3dgaA1 ASN 201 HD21 0.00 0.04 0.00 -0.04 7.03 7.03 3dgaA1 ASN 201 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 3dgaA1 GLU 202 H 0.04 0.20 0.20 -0.55 8.60 8.50 3dgaA1 GLU 202 HA 0.10 0.18 0.35 -0.75 4.29 4.17 3dgaA1 GLU 202 HB2 0.05 -0.03 0.17 -0.04 2.09 2.24 3dgaA1 GLU 202 HB3 0.04 0.00 0.05 -0.04 1.99 2.03 3dgaA1 GLU 202 HG2 0.04 0.04 0.08 -0.04 2.34 2.46 3dgaA1 GLU 202 HG3 0.07 0.03 0.18 -0.04 2.34 2.57 3dgaA1 ASN 203 H 0.03 -0.14 -0.87 -0.55 8.53 7.00 3dgaA1 ASN 203 HA 0.01 0.23 0.82 -0.75 4.76 5.07 3dgaA1 ASN 203 HB2 0.00 -0.07 -0.01 -0.04 2.88 2.76 3dgaA1 ASN 203 HB3 -0.01 0.06 -0.00 -0.04 2.79 2.80 3dgaA1 ASN 203 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 3dgaA1 ASN 203 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 3dgaA1 GLU 204 H 0.02 0.32 0.15 -0.55 8.60 8.54 3dgaA1 GLU 204 HA -0.15 0.22 0.78 -0.75 4.29 4.39 3dgaA1 GLU 204 HB2 0.03 -0.06 0.13 -0.04 2.09 2.14 3dgaA1 GLU 204 HB3 -0.22 0.05 0.10 -0.04 1.99 1.88 3dgaA1 GLU 204 HG2 -0.04 0.08 -0.02 -0.04 2.34 2.32 3dgaA1 GLU 204 HG3 0.00 -0.15 0.04 -0.04 2.34 2.20 3dgaA1 TYR 205 H 0.10 0.44 0.07 -0.55 8.29 8.35 3dgaA1 TYR 205 HA 0.08 0.36 0.86 -0.75 4.56 5.11 3dgaA1 TYR 205 HB2 0.04 -0.08 -0.14 -0.04 3.06 2.84 3dgaA1 TYR 205 HB3 0.17 -0.09 -0.21 -0.04 2.98 2.81 3dgaA1 TYR 205 HD2 0.06 -0.11 -0.45 -0.04 7.15 6.60 3dgaA1 TYR 205 HE2 0.06 0.04 -0.21 -0.04 6.85 6.69 3dgaA1 GLN 206 H 0.24 0.53 0.24 -0.55 8.47 8.94 3dgaA1 GLN 206 HA 0.16 0.07 0.77 -0.75 4.36 4.60 3dgaA1 GLN 206 HB2 0.05 0.02 0.04 -0.04 2.15 2.21 3dgaA1 GLN 206 HB3 0.07 0.12 -0.14 -0.04 2.02 2.02 3dgaA1 GLN 206 HG2 0.05 0.05 -0.05 -0.04 2.40 2.41 3dgaA1 GLN 206 HG3 0.06 -0.03 -0.07 -0.04 2.39 2.31 3dgaA1 GLN 206 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 3dgaA1 GLN 206 HE22 0.03 0.00 -0.09 -0.04 7.69 7.58 3dgaA1 ILE 207 H -0.02 0.10 0.12 -0.55 8.25 7.89 3dgaA1 ILE 207 HA -0.27 0.11 0.51 -0.75 4.18 3.78 3dgaA1 ILE 207 HB -0.14 0.00 0.10 -0.04 1.89 1.81 3dgaA1 ILE 207 HG12 -1.12 0.01 -0.07 -0.04 1.49 0.27 3dgaA1 ILE 207 HG13 -0.34 -0.05 0.04 -0.04 1.21 0.82 3dgaA1 ILE 207 HG23 -0.20 0.00 -0.15 -0.04 0.93 0.54 3dgaA1 ILE 207 HD13 -0.23 0.00 -0.02 -0.04 0.88 0.58 3dgaA1 ILE 208 H -0.07 0.51 0.45 -0.55 8.25 8.59 3dgaA1 ILE 208 HA -0.01 0.22 1.01 -0.75 4.18 4.64 3dgaA1 ILE 208 HB 0.02 -0.03 0.10 -0.04 1.89 1.93 3dgaA1 ILE 208 HG12 0.02 0.09 -0.03 -0.04 1.49 1.52 3dgaA1 ILE 208 HG13 0.02 -0.04 -0.15 -0.04 1.21 1.00 3dgaA1 ILE 208 HG23 0.03 0.05 -0.12 -0.04 0.93 0.85 3dgaA1 ILE 208 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.80 3dgaA1 SER 209 H -0.06 0.14 0.31 -0.55 8.46 8.31 3dgaA1 SER 209 HA -0.01 0.18 0.74 -0.75 4.49 4.65 3dgaA1 SER 209 HB2 0.04 -0.08 0.05 -0.04 3.95 3.91 3dgaA1 SER 209 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 3dgaA1 VAL 210 H -0.01 0.32 0.17 -0.55 8.24 8.17 3dgaA1 VAL 210 HA -0.02 0.16 1.02 -0.75 4.13 4.54 3dgaA1 VAL 210 HB -0.05 0.05 0.04 -0.04 2.12 2.12 3dgaA1 VAL 210 HG13 -0.08 -0.02 -0.22 -0.04 0.97 0.61 3dgaA1 VAL 210 HG23 -0.03 0.00 0.05 -0.04 0.95 0.93 3dgaA1 SER 211 H 0.05 0.59 0.33 -0.55 8.46 8.89 3dgaA1 SER 211 HA 0.06 0.11 0.64 -0.75 4.49 4.54 3dgaA1 SER 211 HB2 0.20 -0.10 0.21 -0.04 3.95 4.22 3dgaA1 SER 211 HB3 0.17 0.05 0.16 -0.04 3.93 4.27 3dgaA1 ASP 212 H 0.08 0.05 0.18 -0.55 8.40 8.17 3dgaA1 ASP 212 HA -0.12 0.08 0.48 -0.75 4.63 4.31 3dgaA1 ASP 212 HB2 -0.10 -0.00 0.15 -0.04 2.71 2.72 3dgaA1 ASP 212 HB3 -0.45 -0.02 0.03 -0.04 2.70 2.23 3dgaA1 VAL 213 H -0.27 0.13 0.22 -0.55 8.24 7.76 3dgaA1 VAL 213 HA -0.09 0.25 0.94 -0.75 4.13 4.48 3dgaA1 VAL 213 HB -0.13 -0.04 0.11 -0.04 2.12 2.02 3dgaA1 VAL 213 HG13 -0.08 -0.00 -0.05 -0.04 0.97 0.79 3dgaA1 VAL 213 HG23 -0.10 0.01 -0.06 -0.04 0.95 0.75 3dgaA1 TYR 214 H 0.08 0.60 0.41 -0.55 8.29 8.83 3dgaA1 TYR 214 HA -0.03 0.20 0.94 -0.75 4.56 4.92 3dgaA1 TYR 214 HB2 -0.02 -0.02 -0.10 -0.04 3.06 2.87 3dgaA1 TYR 214 HB3 0.00 -0.02 0.08 -0.04 2.98 3.00 3dgaA1 TYR 214 HD2 0.01 0.07 -0.09 -0.04 7.15 7.09 3dgaA1 TYR 214 HE2 0.10 0.02 -0.09 -0.04 6.85 6.84 3dgaA1 THR 215 H 0.12 0.24 0.20 -0.55 8.28 8.29 3dgaA1 THR 215 HA 0.01 0.36 0.93 -0.75 4.39 4.94 3dgaA1 THR 215 HB 0.03 -0.00 0.09 -0.04 4.32 4.40 3dgaA1 THR 215 HG23 0.01 -0.03 -0.21 -0.04 1.22 0.95 3dgaA1 SER 216 H -0.01 0.67 0.19 -0.55 8.46 8.76 3dgaA1 SER 216 HA 0.02 0.08 0.61 -0.75 4.49 4.44 3dgaA1 SER 216 HB2 -0.00 0.14 -0.14 -0.04 3.95 3.91 3dgaA1 SER 216 HB3 -0.03 0.05 -0.06 -0.04 3.93 3.85 3dgaA1 ASN 217 H 0.02 0.17 0.15 -0.55 8.53 8.32 3dgaA1 ASN 217 HA 0.04 0.06 0.39 -0.75 4.76 4.48 3dgaA1 ASN 217 HB2 0.03 0.15 0.02 -0.04 2.88 3.04 3dgaA1 ASN 217 HB3 0.06 0.07 0.25 -0.04 2.79 3.13 3dgaA1 ASN 217 HD21 0.05 -0.05 0.04 -0.04 7.03 7.03 3dgaA1 ASN 217 HD22 0.05 0.08 0.10 -0.04 7.74 7.93 3dgaA1 ASN 218 H 0.02 -0.00 -0.19 -0.55 8.53 7.82 3dgaA1 ASN 218 HA 0.02 -0.02 0.23 -0.75 4.76 4.23 3dgaA1 ASN 218 HB2 0.03 -0.06 -0.08 -0.04 2.88 2.73 3dgaA1 ASN 218 HB3 0.06 0.19 -0.14 -0.04 2.79 2.85 3dgaA1 ASN 218 HD21 0.02 -0.01 0.08 -0.04 7.03 7.08 3dgaA1 ASN 218 HD22 0.06 0.03 0.08 -0.04 7.74 7.86 3dgaA1 THR 219 H 0.00 0.08 -0.18 -0.55 8.28 7.63 3dgaA1 THR 219 HA 0.00 0.10 0.58 -0.75 4.39 4.32 3dgaA1 THR 219 HB 0.06 0.12 -0.19 -0.04 4.32 4.27 3dgaA1 THR 219 HG23 -0.08 0.03 -0.17 -0.04 1.22 0.96 3dgaA1 THR 220 H -0.03 0.19 0.19 -0.55 8.28 8.08 3dgaA1 THR 220 HA -0.03 0.36 1.04 -0.75 4.39 5.00 3dgaA1 THR 220 HB -0.06 0.01 0.15 -0.04 4.32 4.38 3dgaA1 THR 220 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 3dgaA1 LEU 221 H -0.07 0.49 0.44 -0.55 8.37 8.68 3dgaA1 LEU 221 HA -0.24 0.24 0.70 -0.75 4.35 4.29 3dgaA1 LEU 221 HB2 -0.43 0.08 0.03 -0.04 1.64 1.28 3dgaA1 LEU 221 HB3 -0.26 0.03 -0.20 -0.04 1.64 1.17 3dgaA1 LEU 221 HG -0.29 -0.01 -0.31 -0.04 1.64 0.99 3dgaA1 LEU 221 HD13 -0.31 -0.02 -0.21 -0.04 0.93 0.35 3dgaA1 LEU 221 HD23 -0.08 0.03 -0.27 -0.04 0.89 0.53 3dgaA1 ASP 222 H -0.44 0.42 0.33 -0.55 8.40 8.15 3dgaA1 ASP 222 HA -0.28 0.22 0.67 -0.75 4.63 4.49 3dgaA1 ASP 222 HB2 -0.10 0.07 0.09 -0.04 2.71 2.73 3dgaA1 ASP 222 HB3 -0.14 -0.01 -0.05 -0.04 2.70 2.46 3dgaA1 PHE 223 H -0.02 0.26 0.20 -0.55 8.34 8.23 3dgaA1 PHE 223 HA -0.12 0.23 1.03 -0.75 4.62 5.00 3dgaA1 PHE 223 HB2 -0.20 -0.05 0.07 -0.04 3.15 2.93 3dgaA1 PHE 223 HB3 -0.29 0.08 -0.04 -0.04 3.06 2.76 3dgaA1 PHE 223 HD2 -0.37 0.04 -0.09 -0.04 7.28 6.81 3dgaA1 PHE 223 HE2 -0.39 0.01 -0.15 -0.04 7.38 6.80 3dgaA1 PHE 223 HZ -0.30 -0.07 -0.31 -0.04 7.32 6.60 3dgaA1 ILE 224 H 0.11 0.74 0.40 -0.55 8.25 8.95 3dgaA1 ILE 224 HA -0.00 0.29 1.16 -0.75 4.18 4.87 3dgaA1 ILE 224 HB -0.23 0.04 0.13 -0.04 1.89 1.79 3dgaA1 ILE 224 HG12 0.03 0.08 0.09 -0.04 1.49 1.64 3dgaA1 ILE 224 HG13 -0.10 -0.05 -0.07 -0.04 1.21 0.95 3dgaA1 ILE 224 HG23 -0.13 -0.03 -0.12 -0.04 0.93 0.61 3dgaA1 ILE 224 HD13 -0.41 -0.01 -0.07 -0.04 0.88 0.35 3dgaA1 ILE 225 H -0.04 0.52 0.37 -0.55 8.25 8.54 3dgaA1 ILE 225 HA 0.01 0.30 1.23 -0.75 4.18 4.97 3dgaA1 ILE 225 HB 0.02 -0.11 0.17 -0.04 1.89 1.93 3dgaA1 ILE 225 HG12 0.26 0.04 -0.12 -0.04 1.49 1.63 3dgaA1 ILE 225 HG13 0.16 -0.08 -0.27 -0.04 1.21 0.98 3dgaA1 ILE 225 HG23 -0.16 0.02 -0.16 -0.04 0.93 0.59 3dgaA1 ILE 225 HD13 0.22 0.01 -0.09 -0.04 0.88 0.97 3dgaA1 TYR 226 H 0.17 0.69 0.37 -0.55 8.29 8.97 3dgaA1 TYR 226 HA 0.03 0.11 0.63 -0.75 4.56 4.57 3dgaA1 TYR 226 HB2 -0.06 -0.05 0.07 -0.04 3.06 2.97 3dgaA1 TYR 226 HB3 0.06 0.01 -0.14 -0.04 2.98 2.88 3dgaA1 TYR 226 HD2 0.01 0.06 -0.18 -0.04 7.15 6.99 3dgaA1 TYR 226 HE2 -0.40 0.00 -0.11 -0.04 6.85 6.30 3dgaA1 LYS 227 H 0.26 0.36 0.19 -0.55 8.42 8.68 3dgaA1 LYS 227 HA 0.23 0.17 0.95 -0.75 4.32 4.91 3dgaA1 LYS 227 HB2 0.09 -0.04 -0.14 -0.04 1.87 1.74 3dgaA1 LYS 227 HB3 0.10 0.04 0.03 -0.04 1.79 1.91 3dgaA1 LYS 227 HG2 0.08 0.20 -0.23 -0.04 1.46 1.47 3dgaA1 LYS 227 HG3 0.11 0.08 0.13 -0.04 1.46 1.74 3dgaA1 LYS 227 HD2 0.07 -0.06 -0.04 -0.04 1.69 1.61 3dgaA1 LYS 227 HD3 0.05 -0.04 -0.07 -0.04 1.68 1.59 3dgaA1 LYS 227 HE2 0.05 0.08 -0.02 -0.04 2.99 3.05 3dgaA1 LYS 227 HE3 0.08 0.02 0.00 -0.04 2.99 3.05 3dgaA1 LYS 228 H 0.23 0.42 0.15 -0.55 8.42 8.66 3dgaA1 LYS 228 HA -0.57 0.15 0.64 -0.75 4.32 3.79 3dgaA1 LYS 228 HB2 0.12 0.04 0.12 -0.04 1.87 2.10 3dgaA1 LYS 228 HB3 0.01 -0.04 0.23 -0.04 1.79 1.95 3dgaA1 LYS 228 HG2 -0.14 0.16 -0.09 -0.04 1.46 1.36 3dgaA1 LYS 228 HG3 -0.43 0.01 0.12 -0.04 1.46 1.12 3dgaA1 LYS 228 HD2 0.03 0.15 0.05 -0.04 1.69 1.88 3dgaA1 LYS 228 HD3 -0.02 -0.10 0.02 -0.04 1.68 1.54 3dgaA1 LYS 228 HE2 -0.06 -0.00 0.04 -0.04 2.99 2.93 3dgaA1 LYS 228 HE3 -0.10 -0.04 0.06 -0.04 2.99 2.87 3dgaA1 THR 229 H -0.20 0.54 0.27 -0.55 8.28 8.34 3dgaA1 THR 229 HA -0.02 -0.02 0.41 -0.75 4.39 4.00 3dgaA1 THR 229 HB -0.03 -0.08 0.04 -0.04 4.32 4.21 3dgaA1 THR 229 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.98 3dgaA1 ASN 230 H -0.02 0.01 0.06 -0.55 8.53 8.04 3dgaA1 ASN 230 HA -0.03 0.20 0.39 -0.75 4.76 4.57 3dgaA1 ASN 230 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 3dgaA1 ASN 230 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 3dgaA1 ASN 230 HD21 0.00 0.02 0.00 -0.04 7.03 7.02 3dgaA1 ASN 230 HD22 0.00 -0.04 0.04 -0.04 7.74 7.71