============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 13 0.840 56.471 3.614 -1.327 -99.200 -91.000 PHE 16 1.000 51.660 -1.713 -2.388 -99.200 -91.000 TYR 18 0.840 47.219 3.861 5.215 -99.200 -91.000 HIS 20 0.900 39.228 6.299 4.131 -99.200 -91.000 PHE 25 1.000 44.199 16.536 1.652 -99.200 -91.000 PHE 37 1.000 63.240 8.974 5.287 -99.200 -91.000 HIS 38 0.900 55.246 8.121 7.525 -99.200 -91.000 HIS 55 0.900 39.502 19.639 -1.717 -99.200 -91.000 HIS 62 0.900 52.470 12.705 10.227 -99.200 -91.000 PHE 65 1.000 61.788 6.138 14.646 -99.200 -91.000 PHE 71 1.000 51.362 4.175 7.569 -99.200 -91.000 TYR 84 0.840 70.434 18.246 12.028 -99.200 -91.000 TYR 89 0.840 66.179 12.262 1.803 -99.200 -91.000 PHE 97 1.000 57.024 16.341 -4.570 -99.200 -91.000 HIS 106 0.900 50.027 25.693 8.914 -99.200 -91.000 HIS 107 0.900 51.467 21.472 9.991 -99.200 -91.000 HIS 111 0.900 53.431 8.082 10.881 -99.200 -91.000 TYR 115 0.840 53.321 13.250 18.279 -99.200 -91.000 PHE 135 1.000 63.355 23.435 4.941 -99.200 -91.000 TYR 149 0.840 57.700 16.844 19.877 -99.200 -91.000 PHE 165 1.000 46.583 13.734 19.890 -99.200 -91.000 TYR 170 0.840 43.435 14.411 26.324 -99.200 -91.000 TRP 185 1.040 39.224 2.517 20.553 -99.200 -91.000 TRP6 185 1.020 40.215 0.949 22.066 -99.200 -91.000 HIS 223 0.900 42.527 7.750 15.241 -99.200 -91.000 PHE 247 1.000 49.215 24.916 13.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dfaA1 MET 1 HA 0.00 -0.10 0.24 -0.75 4.52 3.91 2dfaA1 MET 1 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 2dfaA1 MET 1 HB3 0.00 -0.01 -0.05 -0.04 2.03 1.93 2dfaA1 MET 1 HG2 0.00 0.11 -0.05 -0.04 2.63 2.65 2dfaA1 MET 1 HG3 0.00 -0.08 0.10 -0.04 2.56 2.54 2dfaA1 MET 1 HE3 -0.00 -0.03 0.03 -0.04 2.10 2.06 2dfaA1 LYS 2 H 0.01 0.13 0.18 -0.55 8.42 8.18 2dfaA1 LYS 2 HA 0.01 0.27 1.11 -0.75 4.32 4.95 2dfaA1 LYS 2 HB2 0.01 0.07 0.09 -0.04 1.87 2.01 2dfaA1 LYS 2 HB3 0.01 -0.06 -0.08 -0.04 1.79 1.61 2dfaA1 LYS 2 HG2 0.02 -0.08 0.06 -0.04 1.46 1.42 2dfaA1 LYS 2 HG3 0.03 0.03 -0.24 -0.04 1.46 1.24 2dfaA1 LYS 2 HD2 0.02 0.01 -0.09 -0.04 1.69 1.60 2dfaA1 LYS 2 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 2dfaA1 LYS 2 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2dfaA1 LYS 2 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 2dfaA1 VAL 3 H 0.01 0.68 0.41 -0.55 8.24 8.80 2dfaA1 VAL 3 HA 0.03 0.17 0.69 -0.75 4.13 4.26 2dfaA1 VAL 3 HB 0.00 0.08 -0.24 -0.04 2.12 1.92 2dfaA1 VAL 3 HG13 0.00 -0.03 -0.26 -0.04 0.97 0.64 2dfaA1 VAL 3 HG23 -0.00 0.05 -0.12 -0.04 0.95 0.84 2dfaA1 ASP 4 H 0.06 0.49 0.28 -0.55 8.40 8.68 2dfaA1 ASP 4 HA 0.02 0.14 0.82 -0.75 4.63 4.86 2dfaA1 ASP 4 HB2 0.19 0.14 0.08 -0.04 2.71 3.09 2dfaA1 ASP 4 HB3 0.28 0.08 0.19 -0.04 2.70 3.20 2dfaA1 LEU 5 H -0.02 0.16 0.15 -0.55 8.37 8.12 2dfaA1 LEU 5 HA -0.01 0.22 0.96 -0.75 4.35 4.76 2dfaA1 LEU 5 HB2 -0.02 0.03 0.19 -0.04 1.64 1.80 2dfaA1 LEU 5 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.62 2dfaA1 LEU 5 HG -0.00 0.08 -0.03 -0.04 1.64 1.65 2dfaA1 LEU 5 HD13 0.00 0.01 -0.05 -0.04 0.93 0.86 2dfaA1 LEU 5 HD23 -0.00 0.03 -0.23 -0.04 0.89 0.66 2dfaA1 ASN 6 H -0.03 0.68 0.25 -0.55 8.53 8.89 2dfaA1 ASN 6 HA -0.06 0.48 1.11 -0.75 4.76 5.54 2dfaA1 ASN 6 HB2 -0.03 0.00 -0.21 -0.04 2.88 2.60 2dfaA1 ASN 6 HB3 0.00 -0.05 -0.28 -0.04 2.79 2.43 2dfaA1 ASN 6 HD21 -0.13 -0.05 -0.35 -0.04 7.03 6.47 2dfaA1 ASN 6 HD22 -0.05 -0.01 -0.37 -0.04 7.74 7.27 2dfaA1 ALA 7 H -0.07 0.47 0.30 -0.55 8.40 8.55 2dfaA1 ALA 7 HA -0.00 0.14 0.79 -0.75 4.34 4.51 2dfaA1 ALA 7 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2dfaA1 ASP 8 H 0.03 0.21 0.21 -0.55 8.40 8.30 2dfaA1 ASP 8 HA -0.12 0.16 0.68 -0.75 4.63 4.60 2dfaA1 ASP 8 HB2 0.16 -0.02 0.09 -0.04 2.71 2.90 2dfaA1 ASP 8 HB3 0.14 0.02 0.10 -0.04 2.70 2.92 2dfaA1 ALA 9 H 0.08 0.72 0.34 -0.55 8.40 9.00 2dfaA1 ALA 9 HA 0.21 -0.02 0.52 -0.75 4.34 4.30 2dfaA1 ALA 9 HB3 0.34 0.03 -0.11 -0.04 1.41 1.64 2dfaA1 GLY 10 H 0.16 0.12 0.18 -0.55 8.43 8.35 2dfaA1 GLY 10 HA2 0.05 0.04 0.38 -0.51 4.01 3.96 2dfaA1 GLY 10 HA3 0.06 0.17 0.46 -0.51 4.01 4.19 2dfaA1 GLU 11 H 0.18 0.07 -0.21 -0.55 8.60 8.09 2dfaA1 GLU 11 HA 0.01 0.14 0.59 -0.75 4.29 4.27 2dfaA1 GLU 11 HB2 0.38 -0.01 -0.09 -0.04 2.09 2.34 2dfaA1 GLU 11 HB3 0.20 0.05 0.04 -0.04 1.99 2.24 2dfaA1 GLU 11 HG2 0.13 0.06 -0.21 -0.04 2.34 2.28 2dfaA1 GLU 11 HG3 0.24 -0.10 -0.28 -0.04 2.34 2.16 2dfaA1 SER 12 H 0.12 -0.01 -0.19 -0.55 8.46 7.84 2dfaA1 SER 12 HA 0.22 0.21 0.45 -0.75 4.49 4.62 2dfaA1 SER 12 HB2 0.05 -0.04 0.01 -0.04 3.95 3.93 2dfaA1 SER 12 HB3 0.09 0.16 -0.06 -0.04 3.93 4.08 2dfaA1 TYR 13 H 0.28 0.71 0.17 -0.55 8.29 8.90 2dfaA1 TYR 13 HA 0.05 -0.13 0.95 -0.75 4.56 4.67 2dfaA1 TYR 13 HB2 0.06 0.06 -0.11 -0.04 3.06 3.03 2dfaA1 TYR 13 HB3 0.20 0.04 0.14 -0.04 2.98 3.31 2dfaA1 TYR 13 HD2 0.13 -0.06 -0.25 -0.04 7.15 6.93 2dfaA1 TYR 13 HE2 0.05 0.09 -0.11 -0.04 6.85 6.83 2dfaA1 GLY 14 H -0.28 0.03 0.07 -0.55 8.43 7.70 2dfaA1 GLY 14 HA2 -0.16 0.04 0.31 -0.51 4.01 3.68 2dfaA1 GLY 14 HA3 -0.13 0.05 0.45 -0.51 4.01 3.87 2dfaA1 ALA 15 H -0.23 0.14 0.22 -0.55 8.40 7.98 2dfaA1 ALA 15 HA -0.13 0.11 0.47 -0.75 4.34 4.04 2dfaA1 ALA 15 HB3 -0.33 0.01 0.11 -0.04 1.41 1.16 2dfaA1 PHE 16 H -0.05 0.50 -0.20 -0.55 8.34 8.03 2dfaA1 PHE 16 HA 0.05 0.12 0.65 -0.75 4.62 4.68 2dfaA1 PHE 16 HB2 0.14 -0.00 0.26 -0.04 3.15 3.51 2dfaA1 PHE 16 HB3 0.09 0.05 0.05 -0.04 3.06 3.21 2dfaA1 PHE 16 HD2 0.13 0.07 0.04 -0.04 7.28 7.48 2dfaA1 PHE 16 HE2 0.06 -0.00 -0.00 -0.04 7.38 7.40 2dfaA1 PHE 16 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 2dfaA1 ALA 17 H 0.09 0.28 0.16 -0.55 8.40 8.38 2dfaA1 ALA 17 HA 0.08 -0.04 0.43 -0.75 4.34 4.05 2dfaA1 ALA 17 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2dfaA1 TYR 18 H 0.13 0.11 0.20 -0.55 8.29 8.18 2dfaA1 TYR 18 HA -0.04 0.20 0.80 -0.75 4.56 4.76 2dfaA1 TYR 18 HB2 0.05 0.12 -0.26 -0.04 3.06 2.93 2dfaA1 TYR 18 HB3 0.08 -0.17 -0.27 -0.04 2.98 2.58 2dfaA1 TYR 18 HD2 -0.00 -0.04 -0.15 -0.04 7.15 6.92 2dfaA1 TYR 18 HE2 -0.11 0.02 -0.01 -0.04 6.85 6.70 2dfaA1 GLY 19 H -0.79 0.18 0.12 -0.55 8.43 7.40 2dfaA1 GLY 19 HA2 -0.30 0.10 0.32 -0.51 4.01 3.62 2dfaA1 GLY 19 HA3 -0.02 0.04 0.53 -0.51 4.01 4.05 2dfaA1 HIS 20 H 0.10 0.20 0.03 -0.55 8.41 8.20 2dfaA1 HIS 20 HA -0.02 0.22 0.76 -0.75 4.63 4.84 2dfaA1 HIS 20 HB2 0.02 0.01 0.09 -0.04 3.26 3.34 2dfaA1 HIS 20 HB3 -0.00 -0.01 0.15 -0.04 3.20 3.30 2dfaA1 HIS 20 HD2 -0.02 0.00 -0.00 -0.04 6.97 6.91 2dfaA1 HIS 20 HE1 -0.07 0.01 0.01 -0.04 7.75 7.66 2dfaA1 ASP 21 H 0.02 0.22 -0.02 -0.55 8.40 8.07 2dfaA1 ASP 21 HA 0.22 0.10 0.39 -0.75 4.63 4.59 2dfaA1 ASP 21 HB2 -0.17 0.01 0.11 -0.04 2.71 2.62 2dfaA1 ASP 21 HB3 -0.60 0.14 0.03 -0.04 2.70 2.23 2dfaA1 ARG 22 H -0.07 0.05 -0.22 -0.55 8.46 7.67 2dfaA1 ARG 22 HA -0.18 0.14 0.35 -0.75 4.34 3.89 2dfaA1 ARG 22 HB2 -0.02 -0.06 0.00 -0.04 1.90 1.79 2dfaA1 ARG 22 HB3 -0.03 0.10 -0.01 -0.04 1.80 1.81 2dfaA1 ARG 22 HG2 -0.07 0.09 0.00 -0.04 1.67 1.65 2dfaA1 ARG 22 HG3 -0.11 -0.12 0.01 -0.04 1.67 1.41 2dfaA1 ARG 22 HD2 -0.02 0.06 -0.02 -0.04 3.22 3.20 2dfaA1 ARG 22 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 2dfaA1 GLU 23 H 0.05 0.09 -0.28 -0.55 8.60 7.91 2dfaA1 GLU 23 HA 0.02 0.18 0.59 -0.75 4.29 4.32 2dfaA1 GLU 23 HB2 0.07 0.01 0.09 -0.04 2.09 2.21 2dfaA1 GLU 23 HB3 0.01 -0.01 0.02 -0.04 1.99 1.98 2dfaA1 GLU 23 HG2 0.03 -0.02 0.00 -0.04 2.34 2.31 2dfaA1 GLU 23 HG3 0.02 0.07 -0.04 -0.04 2.34 2.36 2dfaA1 ILE 24 H 0.11 0.35 -0.05 -0.55 8.25 8.11 2dfaA1 ILE 24 HA 0.06 0.10 0.54 -0.75 4.18 4.12 2dfaA1 ILE 24 HB 0.22 -0.03 0.01 -0.04 1.89 2.05 2dfaA1 ILE 24 HG12 0.11 0.00 -0.10 -0.04 1.49 1.47 2dfaA1 ILE 24 HG13 0.13 -0.07 -0.14 -0.04 1.21 1.09 2dfaA1 ILE 24 HG23 0.05 0.02 -0.24 -0.04 0.93 0.72 2dfaA1 ILE 24 HD13 0.05 -0.02 -0.27 -0.04 0.88 0.60 2dfaA1 PHE 25 H 0.36 0.55 0.02 -0.55 8.34 8.72 2dfaA1 PHE 25 HA -0.07 -0.01 0.29 -0.75 4.62 4.07 2dfaA1 PHE 25 HB2 -0.34 0.09 0.04 -0.04 3.15 2.89 2dfaA1 PHE 25 HB3 -0.33 0.09 -0.14 -0.04 3.06 2.64 2dfaA1 PHE 25 HD2 -0.04 0.05 -0.12 -0.04 7.28 7.13 2dfaA1 PHE 25 HE2 0.00 -0.04 -0.01 -0.04 7.38 7.29 2dfaA1 PHE 25 HZ -0.01 -0.09 -0.08 -0.04 7.32 7.10 2dfaA1 PRO 26 HA 0.13 0.20 0.50 -0.51 4.44 4.76 2dfaA1 PRO 26 HB2 0.09 -0.01 0.05 -0.04 2.28 2.37 2dfaA1 PRO 26 HB3 0.18 -0.01 0.06 -0.04 2.02 2.21 2dfaA1 PRO 26 HG2 0.03 0.11 -0.12 -0.04 2.03 2.00 2dfaA1 PRO 26 HG3 0.02 -0.01 0.02 -0.04 2.03 2.02 2dfaA1 PRO 26 HD2 0.01 -0.16 -0.93 -0.04 3.68 2.56 2dfaA1 PRO 26 HD3 -0.24 0.14 -0.05 -0.04 3.65 3.46 2dfaA1 LEU 27 H 0.02 0.38 -0.55 -0.55 8.37 7.67 2dfaA1 LEU 27 HA 0.02 0.18 0.88 -0.75 4.35 4.67 2dfaA1 LEU 27 HB2 0.01 0.03 0.01 -0.04 1.64 1.65 2dfaA1 LEU 27 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 2dfaA1 LEU 27 HG 0.02 0.12 -0.08 -0.04 1.64 1.66 2dfaA1 LEU 27 HD13 0.02 -0.09 -0.07 -0.04 0.93 0.75 2dfaA1 LEU 27 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 2dfaA1 VAL 28 H -0.04 0.22 0.00 -0.55 8.24 7.88 2dfaA1 VAL 28 HA -0.04 0.12 0.87 -0.75 4.13 4.33 2dfaA1 VAL 28 HB -0.09 0.17 0.08 -0.04 2.12 2.24 2dfaA1 VAL 28 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.64 2dfaA1 VAL 28 HG23 -0.21 -0.00 -0.20 -0.04 0.95 0.50 2dfaA1 SER 29 H -0.07 0.31 0.35 -0.55 8.46 8.51 2dfaA1 SER 29 HA -0.09 0.34 0.92 -0.75 4.49 4.91 2dfaA1 SER 29 HB2 -0.10 -0.13 0.02 -0.04 3.95 3.70 2dfaA1 SER 29 HB3 -0.05 0.17 -0.14 -0.04 3.93 3.87 2dfaA1 SER 30 H -0.12 0.48 0.29 -0.55 8.46 8.56 2dfaA1 SER 30 HA -0.21 0.28 0.86 -0.75 4.49 4.67 2dfaA1 SER 30 HB2 -0.13 0.00 -0.14 -0.04 3.95 3.64 2dfaA1 SER 30 HB3 -0.10 0.02 -0.11 -0.04 3.93 3.71 2dfaA1 ALA 31 H -0.06 0.73 0.30 -0.55 8.40 8.83 2dfaA1 ALA 31 HA -0.13 0.19 0.94 -0.75 4.34 4.59 2dfaA1 ALA 31 HB3 -0.36 -0.01 -0.13 -0.04 1.41 0.87 2dfaA1 ASN 32 H -0.07 0.51 0.16 -0.55 8.53 8.58 2dfaA1 ASN 32 HA -0.01 0.21 0.61 -0.75 4.76 4.82 2dfaA1 ASN 32 HB2 -0.60 -0.14 0.05 -0.04 2.88 2.14 2dfaA1 ASN 32 HB3 -0.25 0.13 -0.19 -0.04 2.79 2.44 2dfaA1 ASN 32 HD21 -0.08 -0.01 -0.36 -0.04 7.03 6.54 2dfaA1 ASN 32 HD22 -0.25 -0.09 -0.35 -0.04 7.74 7.00 2dfaA1 LEU 33 H -0.01 0.71 0.17 -0.55 8.37 8.70 2dfaA1 LEU 33 HA 0.07 0.24 0.81 -0.75 4.35 4.72 2dfaA1 LEU 33 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 2dfaA1 LEU 33 HB3 0.01 0.11 -0.04 -0.04 1.64 1.68 2dfaA1 LEU 33 HG 0.09 -0.10 -0.18 -0.04 1.64 1.41 2dfaA1 LEU 33 HD13 0.07 0.01 -0.39 -0.04 0.93 0.59 2dfaA1 LEU 33 HD23 0.05 0.02 -0.17 -0.04 0.89 0.75 2dfaA1 ALA 34 H 0.06 0.29 0.17 -0.55 8.40 8.38 2dfaA1 ALA 34 HA 0.07 0.15 0.42 -0.75 4.34 4.22 2dfaA1 ALA 34 HB3 -0.26 0.02 -0.15 -0.04 1.41 0.99 2dfaA1 CYS 35 H -0.07 -0.01 0.15 -0.55 8.50 8.02 2dfaA1 CYS 35 HA 0.00 0.32 1.00 -0.75 4.58 5.15 2dfaA1 CYS 35 HB2 -0.08 -0.14 0.11 -0.04 2.97 2.82 2dfaA1 CYS 35 HB3 -0.01 0.11 0.26 -0.04 2.97 3.28 2dfaA1 GLY 36 H -0.04 0.43 0.16 -0.55 8.43 8.43 2dfaA1 GLY 36 HA2 0.15 0.08 0.11 -0.51 4.01 3.84 2dfaA1 GLY 36 HA3 0.22 0.13 0.62 -0.51 4.01 4.47 2dfaA1 PHE 37 H 0.21 -0.02 -0.12 -0.55 8.34 7.85 2dfaA1 PHE 37 HA -0.02 0.21 0.79 -0.75 4.62 4.84 2dfaA1 PHE 37 HB2 0.04 -0.13 0.02 -0.04 3.15 3.04 2dfaA1 PHE 37 HB3 0.04 0.16 -0.30 -0.04 3.06 2.91 2dfaA1 PHE 37 HD2 0.03 -0.04 -0.35 -0.04 7.28 6.88 2dfaA1 PHE 37 HE2 -0.09 0.00 -0.03 -0.04 7.38 7.23 2dfaA1 PHE 37 HZ -0.46 -0.00 0.01 -0.04 7.32 6.82 2dfaA1 HIS 38 H -0.17 0.05 0.07 -0.55 8.41 7.82 2dfaA1 HIS 38 HA -0.11 0.15 0.68 -0.75 4.63 4.59 2dfaA1 HIS 38 HB2 -0.38 0.00 -0.55 -0.04 3.26 2.30 2dfaA1 HIS 38 HB3 -0.09 -0.01 -0.15 -0.04 3.20 2.91 2dfaA1 HIS 38 HD2 -1.78 0.05 -0.21 -0.04 6.97 4.99 2dfaA1 HIS 38 HE1 -0.36 0.41 0.05 -0.04 7.75 7.81 2dfaA1 GLY 39 H -0.40 0.09 -0.11 -0.55 8.43 7.46 2dfaA1 GLY 39 HA2 -0.03 0.06 0.15 -0.51 4.01 3.69 2dfaA1 GLY 39 HA3 -0.26 0.20 0.40 -0.51 4.01 3.85 2dfaA1 GLY 40 H 0.09 0.38 -0.27 -0.55 8.43 8.08 2dfaA1 GLY 40 HA2 -0.01 0.20 0.35 -0.51 4.01 4.04 2dfaA1 GLY 40 HA3 -0.05 0.06 0.42 -0.51 4.01 3.93 2dfaA1 SER 41 H -0.08 0.15 0.23 -0.55 8.46 8.21 2dfaA1 SER 41 HA -0.12 0.22 0.47 -0.75 4.49 4.31 2dfaA1 SER 41 HB2 -0.37 0.10 0.15 -0.04 3.95 3.79 2dfaA1 SER 41 HB3 -1.11 0.04 0.15 -0.04 3.93 2.97 2dfaA1 PRO 42 HA -0.09 0.16 0.38 -0.51 4.44 4.38 2dfaA1 PRO 42 HB2 0.06 -0.04 0.10 -0.04 2.28 2.36 2dfaA1 PRO 42 HB3 0.25 0.11 0.08 -0.04 2.02 2.43 2dfaA1 PRO 42 HG2 0.06 0.06 0.10 -0.04 2.03 2.22 2dfaA1 PRO 42 HG3 0.12 0.14 0.10 -0.04 2.03 2.35 2dfaA1 PRO 42 HD2 -0.08 0.04 0.21 -0.04 3.68 3.81 2dfaA1 PRO 42 HD3 -0.01 0.19 0.25 -0.04 3.65 4.03 2dfaA1 GLY 43 H -0.07 0.10 -0.13 -0.55 8.43 7.78 2dfaA1 GLY 43 HA2 -0.03 0.14 0.42 -0.51 4.01 4.03 2dfaA1 GLY 43 HA3 -0.06 0.06 0.26 -0.51 4.01 3.76 2dfaA1 ARG 44 H -0.12 0.08 -0.29 -0.55 8.46 7.57 2dfaA1 ARG 44 HA -0.08 0.06 0.45 -0.75 4.34 4.02 2dfaA1 ARG 44 HB2 -0.08 0.11 0.05 -0.04 1.90 1.93 2dfaA1 ARG 44 HB3 -0.04 -0.05 -0.03 -0.04 1.80 1.64 2dfaA1 ARG 44 HG2 -0.09 -0.13 -0.07 -0.04 1.67 1.33 2dfaA1 ARG 44 HG3 -0.02 -0.05 -0.50 -0.04 1.67 1.06 2dfaA1 ARG 44 HD2 -0.02 -0.06 -0.07 -0.04 3.22 3.03 2dfaA1 ARG 44 HD3 -0.05 0.02 -0.13 -0.04 3.22 3.02 2dfaA1 ILE 45 H -0.24 0.48 -0.25 -0.55 8.25 7.68 2dfaA1 ILE 45 HA -0.18 0.05 0.49 -0.75 4.18 3.78 2dfaA1 ILE 45 HB -0.86 0.09 0.12 -0.04 1.89 1.19 2dfaA1 ILE 45 HG12 -0.14 0.12 0.01 -0.04 1.49 1.45 2dfaA1 ILE 45 HG13 -0.17 0.06 -0.29 -0.04 1.21 0.77 2dfaA1 ILE 45 HG23 -0.49 -0.00 -0.12 -0.04 0.93 0.28 2dfaA1 ILE 45 HD13 -0.05 -0.04 -0.13 -0.04 0.88 0.62 2dfaA1 LEU 46 H -0.51 0.53 -0.06 -0.55 8.37 7.78 2dfaA1 LEU 46 HA -0.14 0.06 0.36 -0.75 4.35 3.88 2dfaA1 LEU 46 HB2 0.06 0.03 0.13 -0.04 1.64 1.82 2dfaA1 LEU 46 HB3 -0.05 0.08 0.16 -0.04 1.64 1.78 2dfaA1 LEU 46 HG 0.04 -0.01 -0.19 -0.04 1.64 1.44 2dfaA1 LEU 46 HD13 0.24 0.00 0.04 -0.04 0.93 1.18 2dfaA1 LEU 46 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.94 2dfaA1 GLU 47 H -0.11 0.41 -0.29 -0.55 8.60 8.07 2dfaA1 GLU 47 HA -0.04 0.06 0.42 -0.75 4.29 3.97 2dfaA1 GLU 47 HB2 -0.06 0.03 0.10 -0.04 2.09 2.13 2dfaA1 GLU 47 HB3 -0.08 0.04 0.18 -0.04 1.99 2.09 2dfaA1 GLU 47 HG2 -0.09 -0.02 -0.29 -0.04 2.34 1.89 2dfaA1 GLU 47 HG3 -0.06 0.01 0.00 -0.04 2.34 2.25 2dfaA1 ALA 48 H -0.08 0.55 -0.15 -0.55 8.40 8.17 2dfaA1 ALA 48 HA -0.13 -0.04 0.44 -0.75 4.34 3.86 2dfaA1 ALA 48 HB3 0.05 0.00 0.13 -0.04 1.41 1.54 2dfaA1 VAL 49 H -0.03 0.63 -0.14 -0.55 8.24 8.15 2dfaA1 VAL 49 HA 0.10 0.03 0.41 -0.75 4.13 3.91 2dfaA1 VAL 49 HB 0.04 0.08 0.09 -0.04 2.12 2.29 2dfaA1 VAL 49 HG13 0.09 0.02 -0.23 -0.04 0.97 0.82 2dfaA1 VAL 49 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 2dfaA1 ARG 50 H 0.02 0.48 -0.19 -0.55 8.46 8.22 2dfaA1 ARG 50 HA 0.05 0.08 0.43 -0.75 4.34 4.14 2dfaA1 ARG 50 HB2 -0.00 0.07 0.18 -0.04 1.90 2.11 2dfaA1 ARG 50 HB3 0.02 -0.05 0.02 -0.04 1.80 1.75 2dfaA1 ARG 50 HG2 0.04 0.00 0.03 -0.04 1.67 1.70 2dfaA1 ARG 50 HG3 0.04 0.17 0.09 -0.04 1.67 1.93 2dfaA1 ARG 50 HD2 0.01 -0.06 -0.10 -0.04 3.22 3.04 2dfaA1 ARG 50 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2dfaA1 LEU 51 H -0.02 0.45 -0.20 -0.55 8.37 8.06 2dfaA1 LEU 51 HA 0.06 0.02 0.38 -0.75 4.35 4.05 2dfaA1 LEU 51 HB2 -0.20 0.02 0.10 -0.04 1.64 1.52 2dfaA1 LEU 51 HB3 -0.41 0.07 0.12 -0.04 1.64 1.37 2dfaA1 LEU 51 HG -0.46 0.07 -0.21 -0.04 1.64 0.99 2dfaA1 LEU 51 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2dfaA1 LEU 51 HD23 -0.88 -0.03 -0.21 -0.04 0.89 -0.27 2dfaA1 ALA 52 H 0.27 0.57 -0.15 -0.55 8.40 8.54 2dfaA1 ALA 52 HA 0.54 0.00 0.33 -0.75 4.34 4.45 2dfaA1 ALA 52 HB3 0.24 0.05 0.01 -0.04 1.41 1.67 2dfaA1 LYS 53 H 0.12 0.54 -0.20 -0.55 8.42 8.32 2dfaA1 LYS 53 HA 0.06 0.05 0.41 -0.75 4.32 4.08 2dfaA1 LYS 53 HB2 0.06 0.04 0.12 -0.04 1.87 2.05 2dfaA1 LYS 53 HB3 0.06 0.08 0.17 -0.04 1.79 2.05 2dfaA1 LYS 53 HG2 0.03 -0.04 -0.17 -0.04 1.46 1.23 2dfaA1 LYS 53 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 2dfaA1 LYS 53 HD2 0.04 0.05 0.04 -0.04 1.69 1.78 2dfaA1 LYS 53 HD3 0.03 -0.09 0.02 -0.04 1.68 1.60 2dfaA1 LYS 53 HE2 0.02 -0.10 -0.01 -0.04 2.99 2.86 2dfaA1 LYS 53 HE3 0.02 0.07 0.03 -0.04 2.99 3.06 2dfaA1 ALA 54 H 0.09 0.50 -0.17 -0.55 8.40 8.28 2dfaA1 ALA 54 HA -0.02 -0.00 0.43 -0.75 4.34 3.99 2dfaA1 ALA 54 HB3 0.00 -0.00 0.11 -0.04 1.41 1.47 2dfaA1 HIS 55 H 0.25 0.35 -0.39 -0.55 8.41 8.07 2dfaA1 HIS 55 HA 0.04 0.13 0.82 -0.75 4.63 4.87 2dfaA1 HIS 55 HB2 0.19 0.00 -0.01 -0.04 3.26 3.41 2dfaA1 HIS 55 HB3 0.09 0.08 0.01 -0.04 3.20 3.33 2dfaA1 HIS 55 HD2 0.06 0.02 -0.04 -0.04 6.97 6.97 2dfaA1 HIS 55 HE1 -0.00 -0.11 -0.04 -0.04 7.75 7.55 2dfaA1 GLY 56 H 0.07 0.34 -0.33 -0.55 8.43 7.95 2dfaA1 GLY 56 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2dfaA1 GLY 56 HA3 0.02 -0.03 0.38 -0.51 4.01 3.87 2dfaA1 VAL 57 H 0.06 0.56 -0.10 -0.55 8.24 8.21 2dfaA1 VAL 57 HA -0.09 0.23 0.69 -0.75 4.13 4.21 2dfaA1 VAL 57 HB -0.07 -0.18 -0.02 -0.04 2.12 1.82 2dfaA1 VAL 57 HG13 -0.32 -0.02 -0.49 -0.04 0.97 0.09 2dfaA1 VAL 57 HG23 -0.04 0.04 -0.14 -0.04 0.95 0.76 2dfaA1 ALA 58 H -0.21 0.63 0.31 -0.55 8.40 8.58 2dfaA1 ALA 58 HA -0.15 0.10 0.53 -0.75 4.34 4.07 2dfaA1 ALA 58 HB3 -0.66 -0.02 0.12 -0.04 1.41 0.81 2dfaA1 VAL 59 H -0.02 0.25 0.22 -0.55 8.24 8.14 2dfaA1 VAL 59 HA -0.03 0.18 1.05 -0.75 4.13 4.58 2dfaA1 VAL 59 HB 0.02 0.07 0.12 -0.04 2.12 2.29 2dfaA1 VAL 59 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.73 2dfaA1 VAL 59 HG23 0.02 0.04 -0.14 -0.04 0.95 0.83 2dfaA1 GLY 60 H -0.10 0.65 0.40 -0.55 8.43 8.83 2dfaA1 GLY 60 HA2 -0.33 0.08 1.00 -0.51 4.01 4.25 2dfaA1 GLY 60 HA3 -1.55 -0.00 0.22 -0.51 4.01 2.16 2dfaA1 ALA 61 H -0.19 0.60 0.37 -0.55 8.40 8.64 2dfaA1 ALA 61 HA -0.03 0.17 0.71 -0.75 4.34 4.43 2dfaA1 ALA 61 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.38 2dfaA1 HIS 62 H 0.09 0.52 0.04 -0.55 8.41 8.53 2dfaA1 HIS 62 HA 0.02 0.59 0.76 -0.75 4.63 5.26 2dfaA1 HIS 62 HB2 0.04 -0.13 -0.61 -0.04 3.26 2.52 2dfaA1 HIS 62 HB3 0.06 -0.11 -0.42 -0.04 3.20 2.68 2dfaA1 HIS 62 HD2 0.05 -0.07 -0.08 -0.04 6.97 6.83 2dfaA1 HIS 62 HE1 -0.05 0.08 -0.11 -0.04 7.75 7.62 2dfaA1 PRO 63 HA -0.09 -0.04 0.53 -0.51 4.44 4.32 2dfaA1 PRO 63 HB2 -0.16 0.03 -0.04 -0.04 2.28 2.07 2dfaA1 PRO 63 HB3 -0.14 0.06 0.06 -0.04 2.02 1.95 2dfaA1 PRO 63 HG2 -0.05 -0.07 -0.06 -0.04 2.03 1.80 2dfaA1 PRO 63 HG3 -0.05 0.10 -0.07 -0.04 2.03 1.96 2dfaA1 PRO 63 HD2 0.06 0.30 -0.34 -0.04 3.68 3.66 2dfaA1 PRO 63 HD3 -0.02 0.06 -0.37 -0.04 3.65 3.27 2dfaA1 GLY 64 H -0.08 0.16 0.19 -0.55 8.43 8.15 2dfaA1 GLY 64 HA2 -0.24 0.15 0.81 -0.51 4.01 4.23 2dfaA1 GLY 64 HA3 -0.10 0.03 0.32 -0.51 4.01 3.75 2dfaA1 PHE 65 H -0.03 0.11 0.14 -0.55 8.34 8.01 2dfaA1 PHE 65 HA 0.08 0.14 0.43 -0.75 4.62 4.53 2dfaA1 PHE 65 HB2 0.00 -0.07 0.05 -0.04 3.15 3.09 2dfaA1 PHE 65 HB3 0.02 0.07 -0.12 -0.04 3.06 3.00 2dfaA1 PHE 65 HD2 -0.01 0.06 -0.06 -0.04 7.28 7.22 2dfaA1 PHE 65 HE2 -0.03 0.00 -0.15 -0.04 7.38 7.16 2dfaA1 PHE 65 HZ -0.04 0.05 0.03 -0.04 7.32 7.32 2dfaA1 PRO 66 HA 0.01 0.13 0.51 -0.51 4.44 4.58 2dfaA1 PRO 66 HB2 -0.17 0.03 0.18 -0.04 2.28 2.28 2dfaA1 PRO 66 HB3 -0.15 0.07 0.11 -0.04 2.02 2.01 2dfaA1 PRO 66 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 2dfaA1 PRO 66 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 2dfaA1 PRO 66 HD2 0.28 0.04 0.13 -0.04 3.68 4.08 2dfaA1 PRO 66 HD3 0.37 0.18 0.14 -0.04 3.65 4.29 2dfaA1 ASP 67 H 0.09 0.51 -0.20 -0.55 8.40 8.24 2dfaA1 ASP 67 HA -0.04 0.13 0.63 -0.75 4.63 4.60 2dfaA1 ASP 67 HB2 -0.00 0.15 -0.30 -0.04 2.71 2.52 2dfaA1 ASP 67 HB3 0.08 -0.10 -0.02 -0.04 2.70 2.62 2dfaA1 LEU 68 H -0.09 0.21 0.07 -0.55 8.37 8.02 2dfaA1 LEU 68 HA -0.08 0.13 0.46 -0.75 4.35 4.11 2dfaA1 LEU 68 HB2 -0.21 0.16 0.07 -0.04 1.64 1.62 2dfaA1 LEU 68 HB3 -0.18 -0.09 0.12 -0.04 1.64 1.45 2dfaA1 LEU 68 HG -0.34 0.00 -0.27 -0.04 1.64 1.00 2dfaA1 LEU 68 HD13 -0.41 0.03 -0.29 -0.04 0.93 0.21 2dfaA1 LEU 68 HD23 -0.80 0.00 -0.08 -0.04 0.89 -0.03 2dfaA1 VAL 69 H -0.08 0.11 -0.01 -0.55 8.24 7.70 2dfaA1 VAL 69 HA -0.10 0.13 0.37 -0.75 4.13 3.77 2dfaA1 VAL 69 HB -0.08 0.00 0.10 -0.04 2.12 2.11 2dfaA1 VAL 69 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.81 2dfaA1 VAL 69 HG23 -0.06 0.02 0.01 -0.04 0.95 0.87 2dfaA1 GLY 70 H -0.00 -0.00 -0.53 -0.55 8.43 7.35 2dfaA1 GLY 70 HA2 0.03 0.20 0.57 -0.51 4.01 4.29 2dfaA1 GLY 70 HA3 0.03 -0.07 0.25 -0.51 4.01 3.71 2dfaA1 PHE 71 H 0.10 0.48 -0.39 -0.55 8.34 7.97 2dfaA1 PHE 71 HA -0.00 0.28 0.46 -0.75 4.62 4.60 2dfaA1 PHE 71 HB2 -0.07 0.04 -0.13 -0.04 3.15 2.95 2dfaA1 PHE 71 HB3 0.01 0.03 0.10 -0.04 3.06 3.17 2dfaA1 PHE 71 HD2 -0.06 0.05 0.12 -0.04 7.28 7.34 2dfaA1 PHE 71 HE2 -0.18 0.00 0.03 -0.04 7.38 7.19 2dfaA1 PHE 71 HZ -0.29 -0.09 -0.03 -0.04 7.32 6.87 2dfaA1 GLY 72 H 0.09 0.44 -0.18 -0.55 8.43 8.24 2dfaA1 GLY 72 HA2 0.15 -0.02 0.25 -0.51 4.01 3.87 2dfaA1 GLY 72 HA3 0.07 0.00 0.37 -0.51 4.01 3.94 2dfaA1 ARG 73 H 0.11 0.53 -0.40 -0.55 8.46 8.15 2dfaA1 ARG 73 HA -0.03 -0.06 0.79 -0.75 4.34 4.29 2dfaA1 ARG 73 HB2 0.09 0.14 0.06 -0.04 1.90 2.15 2dfaA1 ARG 73 HB3 0.04 -0.06 0.15 -0.04 1.80 1.89 2dfaA1 ARG 73 HG2 0.32 0.23 -0.11 -0.04 1.67 2.06 2dfaA1 ARG 73 HG3 0.24 -0.00 0.02 -0.04 1.67 1.89 2dfaA1 ARG 73 HD2 0.04 -0.04 0.04 -0.04 3.22 3.21 2dfaA1 ARG 73 HD3 -0.07 -0.09 -0.03 -0.04 3.22 2.99 2dfaA1 ARG 74 H 0.08 0.04 -0.24 -0.55 8.46 7.78 2dfaA1 ARG 74 HA 0.01 0.20 0.99 -0.75 4.34 4.79 2dfaA1 ARG 74 HB2 -0.01 -0.07 0.01 -0.04 1.90 1.78 2dfaA1 ARG 74 HB3 -0.03 0.10 -0.01 -0.04 1.80 1.82 2dfaA1 ARG 74 HG2 0.00 0.09 -0.13 -0.04 1.67 1.59 2dfaA1 ARG 74 HG3 0.03 -0.05 -0.13 -0.04 1.67 1.48 2dfaA1 ARG 74 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.17 2dfaA1 ARG 74 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.19 2dfaA1 GLU 75 H 0.00 0.16 0.10 -0.55 8.60 8.31 2dfaA1 GLU 75 HA 0.08 0.01 0.35 -0.75 4.29 3.98 2dfaA1 GLU 75 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 2dfaA1 GLU 75 HB3 -0.02 -0.00 0.12 -0.04 1.99 2.04 2dfaA1 GLU 75 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.22 2dfaA1 GLU 75 HG3 -0.07 -0.04 -0.41 -0.04 2.34 1.78 2dfaA1 MET 76 H -0.65 0.20 0.16 -0.55 8.47 7.63 2dfaA1 MET 76 HA -0.29 0.17 0.78 -0.75 4.52 4.43 2dfaA1 MET 76 HB2 -1.62 -0.06 0.06 -0.04 2.15 0.48 2dfaA1 MET 76 HB3 -0.46 0.00 -0.08 -0.04 2.03 1.45 2dfaA1 MET 76 HG2 -0.27 0.06 -0.10 -0.04 2.63 2.27 2dfaA1 MET 76 HG3 -0.47 0.20 -0.32 -0.04 2.56 1.92 2dfaA1 MET 76 HE3 -0.13 0.02 -0.04 -0.04 2.10 1.91 2dfaA1 ALA 77 H -0.15 0.19 0.03 -0.55 8.40 7.92 2dfaA1 ALA 77 HA -0.06 0.13 0.46 -0.75 4.34 4.12 2dfaA1 ALA 77 HB3 -0.05 0.01 0.11 -0.04 1.41 1.45 2dfaA1 LEU 78 H -0.06 0.51 0.02 -0.55 8.37 8.30 2dfaA1 LEU 78 HA 0.00 0.06 0.55 -0.75 4.35 4.20 2dfaA1 LEU 78 HB2 0.19 0.05 0.07 -0.04 1.64 1.91 2dfaA1 LEU 78 HB3 0.13 0.04 -0.11 -0.04 1.64 1.66 2dfaA1 LEU 78 HG 0.07 -0.02 -0.03 -0.04 1.64 1.62 2dfaA1 LEU 78 HD13 -0.13 0.00 -0.15 -0.04 0.93 0.62 2dfaA1 LEU 78 HD23 0.31 0.00 -0.14 -0.04 0.89 1.02 2dfaA1 SER 79 H 0.03 0.08 0.18 -0.55 8.46 8.21 2dfaA1 SER 79 HA 0.03 0.21 0.50 -0.75 4.49 4.47 2dfaA1 SER 79 HB2 0.02 0.06 0.15 -0.04 3.95 4.14 2dfaA1 SER 79 HB3 0.02 0.12 0.14 -0.04 3.93 4.17 2dfaA1 PRO 80 HA 0.06 0.10 0.39 -0.51 4.44 4.48 2dfaA1 PRO 80 HB2 0.02 0.09 0.00 -0.04 2.28 2.36 2dfaA1 PRO 80 HB3 0.03 0.08 0.02 -0.04 2.02 2.10 2dfaA1 PRO 80 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 2dfaA1 PRO 80 HG3 0.01 0.09 0.08 -0.04 2.03 2.16 2dfaA1 PRO 80 HD2 0.02 0.10 0.24 -0.04 3.68 4.00 2dfaA1 PRO 80 HD3 0.02 0.17 0.14 -0.04 3.65 3.93 2dfaA1 GLU 81 H 0.04 0.12 -0.22 -0.55 8.60 7.99 2dfaA1 GLU 81 HA 0.06 0.14 0.36 -0.75 4.29 4.10 2dfaA1 GLU 81 HB2 0.04 -0.07 0.04 -0.04 2.09 2.06 2dfaA1 GLU 81 HB3 0.06 0.07 -0.03 -0.04 1.99 2.05 2dfaA1 GLU 81 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 2dfaA1 GLU 81 HG3 -0.01 0.07 0.02 -0.04 2.34 2.37 2dfaA1 GLU 82 H 0.07 0.06 -0.27 -0.55 8.60 7.90 2dfaA1 GLU 82 HA 0.09 0.09 0.46 -0.75 4.29 4.18 2dfaA1 GLU 82 HB2 0.07 0.03 0.12 -0.04 2.09 2.26 2dfaA1 GLU 82 HB3 0.08 0.04 0.04 -0.04 1.99 2.10 2dfaA1 GLU 82 HG2 0.05 0.08 0.03 -0.04 2.34 2.45 2dfaA1 GLU 82 HG3 0.05 -0.08 0.05 -0.04 2.34 2.31 2dfaA1 VAL 83 H 0.10 0.47 -0.23 -0.55 8.24 8.03 2dfaA1 VAL 83 HA 0.10 0.00 0.34 -0.75 4.13 3.82 2dfaA1 VAL 83 HB 0.09 0.10 0.12 -0.04 2.12 2.39 2dfaA1 VAL 83 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 2dfaA1 VAL 83 HG23 0.12 0.01 -0.10 -0.04 0.95 0.95 2dfaA1 TYR 84 H 0.20 0.57 -0.14 -0.55 8.29 8.37 2dfaA1 TYR 84 HA 0.02 0.11 0.35 -0.75 4.56 4.29 2dfaA1 TYR 84 HB2 0.03 0.00 0.13 -0.04 3.06 3.18 2dfaA1 TYR 84 HB3 0.03 0.09 0.18 -0.04 2.98 3.25 2dfaA1 TYR 84 HD2 0.04 0.05 -0.04 -0.04 7.15 7.16 2dfaA1 TYR 84 HE2 0.04 0.06 -0.25 -0.04 6.85 6.66 2dfaA1 ALA 85 H 0.19 0.47 -0.14 -0.55 8.40 8.37 2dfaA1 ALA 85 HA -0.05 0.06 0.44 -0.75 4.34 4.04 2dfaA1 ALA 85 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 2dfaA1 ASP 86 H 0.06 0.60 -0.11 -0.55 8.40 8.40 2dfaA1 ASP 86 HA 0.05 0.01 0.45 -0.75 4.63 4.38 2dfaA1 ASP 86 HB2 0.06 0.09 0.16 -0.04 2.71 2.98 2dfaA1 ASP 86 HB3 -0.01 -0.02 -0.00 -0.04 2.70 2.62 2dfaA1 VAL 87 H -0.07 0.65 -0.15 -0.55 8.24 8.13 2dfaA1 VAL 87 HA -0.18 -0.05 0.44 -0.75 4.13 3.59 2dfaA1 VAL 87 HB -0.09 0.15 0.12 -0.04 2.12 2.25 2dfaA1 VAL 87 HG13 -0.08 0.00 -0.14 -0.04 0.97 0.71 2dfaA1 VAL 87 HG23 -0.07 0.00 -0.03 -0.04 0.95 0.81 2dfaA1 LEU 88 H -0.19 0.55 -0.12 -0.55 8.37 8.06 2dfaA1 LEU 88 HA -0.19 0.06 0.37 -0.75 4.35 3.83 2dfaA1 LEU 88 HB2 -0.23 0.09 0.22 -0.04 1.64 1.68 2dfaA1 LEU 88 HB3 -0.10 -0.03 -0.07 -0.04 1.64 1.40 2dfaA1 LEU 88 HG -0.54 -0.00 0.08 -0.04 1.64 1.15 2dfaA1 LEU 88 HD13 -0.27 -0.02 -0.03 -0.04 0.93 0.57 2dfaA1 LEU 88 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2dfaA1 TYR 89 H 0.05 0.58 -0.13 -0.55 8.29 8.23 2dfaA1 TYR 89 HA -0.04 0.01 0.41 -0.75 4.56 4.18 2dfaA1 TYR 89 HB2 0.02 0.06 0.15 -0.04 3.06 3.25 2dfaA1 TYR 89 HB3 -0.06 0.11 0.18 -0.04 2.98 3.16 2dfaA1 TYR 89 HD2 0.07 0.03 -0.17 -0.04 7.15 7.04 2dfaA1 TYR 89 HE2 0.17 0.00 -0.01 -0.04 6.85 6.97 2dfaA1 GLN 90 H -0.10 0.49 -0.18 -0.55 8.47 8.13 2dfaA1 GLN 90 HA -0.01 0.07 0.52 -0.75 4.36 4.19 2dfaA1 GLN 90 HB2 -0.25 0.11 0.20 -0.04 2.15 2.17 2dfaA1 GLN 90 HB3 -0.18 -0.11 0.04 -0.04 2.02 1.72 2dfaA1 GLN 90 HG2 -0.56 0.05 0.04 -0.04 2.40 1.89 2dfaA1 GLN 90 HG3 -0.95 0.19 0.12 -0.04 2.39 1.70 2dfaA1 GLN 90 HE21 -0.39 0.27 0.05 -0.04 6.97 6.85 2dfaA1 GLN 90 HE22 -0.75 0.21 -0.20 -0.04 7.69 6.91 2dfaA1 ILE 91 H -0.21 0.68 -0.01 -0.55 8.25 8.16 2dfaA1 ILE 91 HA -0.22 -0.04 0.42 -0.75 4.18 3.58 2dfaA1 ILE 91 HB -0.47 0.11 0.14 -0.04 1.89 1.63 2dfaA1 ILE 91 HG12 -0.18 -0.08 0.03 -0.04 1.49 1.22 2dfaA1 ILE 91 HG13 -0.19 0.05 0.07 -0.04 1.21 1.11 2dfaA1 ILE 91 HG23 -0.98 0.00 -0.14 -0.04 0.93 -0.23 2dfaA1 ILE 91 HD13 -0.14 0.00 -0.13 -0.04 0.88 0.58 2dfaA1 GLY 92 H -0.30 0.64 -0.18 -0.55 8.43 8.04 2dfaA1 GLY 92 HA2 -0.20 0.02 0.39 -0.51 4.01 3.72 2dfaA1 GLY 92 HA3 -0.14 0.07 0.30 -0.51 4.01 3.73 2dfaA1 ALA 93 H -0.17 0.54 -0.08 -0.55 8.40 8.14 2dfaA1 ALA 93 HA -0.08 -0.02 0.42 -0.75 4.34 3.91 2dfaA1 ALA 93 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 2dfaA1 LEU 94 H -0.02 0.55 -0.09 -0.55 8.37 8.27 2dfaA1 LEU 94 HA 0.24 -0.02 0.44 -0.75 4.35 4.25 2dfaA1 LEU 94 HB2 0.01 -0.00 0.07 -0.04 1.64 1.69 2dfaA1 LEU 94 HB3 -0.03 0.12 0.13 -0.04 1.64 1.82 2dfaA1 LEU 94 HG 0.04 0.00 -0.29 -0.04 1.64 1.34 2dfaA1 LEU 94 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2dfaA1 LEU 94 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 2dfaA1 SER 95 H -0.04 0.59 -0.16 -0.55 8.46 8.31 2dfaA1 SER 95 HA 0.07 -0.01 0.32 -0.75 4.49 4.11 2dfaA1 SER 95 HB2 0.22 -0.05 0.09 -0.04 3.95 4.17 2dfaA1 SER 95 HB3 0.05 0.00 0.12 -0.04 3.93 4.06 2dfaA1 ALA 96 H -0.01 0.44 -0.41 -0.55 8.40 7.87 2dfaA1 ALA 96 HA -0.06 0.04 0.48 -0.75 4.34 4.05 2dfaA1 ALA 96 HB3 -0.24 0.03 0.11 -0.04 1.41 1.27 2dfaA1 PHE 97 H 0.07 0.39 -0.08 -0.55 8.34 8.17 2dfaA1 PHE 97 HA 0.00 0.01 0.48 -0.75 4.62 4.36 2dfaA1 PHE 97 HB2 0.00 0.19 0.12 -0.04 3.15 3.43 2dfaA1 PHE 97 HB3 0.01 -0.04 -0.03 -0.04 3.06 2.96 2dfaA1 PHE 97 HD2 -0.00 0.09 0.07 -0.04 7.28 7.39 2dfaA1 PHE 97 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.29 2dfaA1 PHE 97 HZ -0.01 -0.12 0.02 -0.04 7.32 7.18 2dfaA1 LEU 98 H 0.13 0.39 -0.19 -0.55 8.37 8.15 2dfaA1 LEU 98 HA 0.09 0.02 0.39 -0.75 4.35 4.09 2dfaA1 LEU 98 HB2 0.07 0.06 0.03 -0.04 1.64 1.76 2dfaA1 LEU 98 HB3 0.06 0.20 -0.22 -0.04 1.64 1.64 2dfaA1 LEU 98 HG 0.10 0.06 -0.09 -0.04 1.64 1.67 2dfaA1 LEU 98 HD13 0.05 0.01 -0.24 -0.04 0.93 0.70 2dfaA1 LEU 98 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.80 2dfaA1 LYS 99 H 0.04 0.51 -0.18 -0.55 8.42 8.24 2dfaA1 LYS 99 HA 0.02 0.06 0.43 -0.75 4.32 4.08 2dfaA1 LYS 99 HB2 0.02 0.03 0.14 -0.04 1.87 2.01 2dfaA1 LYS 99 HB3 -0.01 0.09 0.22 -0.04 1.79 2.05 2dfaA1 LYS 99 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2dfaA1 LYS 99 HG3 -0.01 -0.00 -0.26 -0.04 1.46 1.14 2dfaA1 LYS 99 HD2 0.00 0.01 0.08 -0.04 1.69 1.75 2dfaA1 LYS 99 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 2dfaA1 LYS 99 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 2dfaA1 LYS 99 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2dfaA1 ALA 100 H -0.01 0.47 -0.16 -0.55 8.40 8.15 2dfaA1 ALA 100 HA -0.01 0.00 0.44 -0.75 4.34 4.02 2dfaA1 ALA 100 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 2dfaA1 GLU 101 H 0.05 0.35 -0.42 -0.55 8.60 8.03 2dfaA1 GLU 101 HA 0.03 0.09 0.71 -0.75 4.29 4.38 2dfaA1 GLU 101 HB2 0.07 0.06 0.08 -0.04 2.09 2.25 2dfaA1 GLU 101 HB3 0.05 -0.03 0.11 -0.04 1.99 2.08 2dfaA1 GLU 101 HG2 0.09 0.02 -0.06 -0.04 2.34 2.35 2dfaA1 GLU 101 HG3 0.08 -0.09 -0.10 -0.04 2.34 2.19 2dfaA1 GLY 102 H 0.02 0.35 -0.48 -0.55 8.43 7.78 2dfaA1 GLY 102 HA2 0.02 0.00 0.30 -0.51 4.01 3.82 2dfaA1 GLY 102 HA3 0.02 -0.04 0.38 -0.51 4.01 3.86 2dfaA1 LEU 103 H 0.04 0.70 -0.04 -0.55 8.37 8.52 2dfaA1 LEU 103 HA 0.03 0.20 0.93 -0.75 4.35 4.76 2dfaA1 LEU 103 HB2 0.05 -0.12 0.00 -0.04 1.64 1.53 2dfaA1 LEU 103 HB3 0.04 0.05 0.05 -0.04 1.64 1.74 2dfaA1 LEU 103 HG 0.04 0.15 -0.29 -0.04 1.64 1.50 2dfaA1 LEU 103 HD13 0.05 -0.04 -0.02 -0.04 0.93 0.88 2dfaA1 LEU 103 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 2dfaA1 PRO 104 HA 0.05 0.10 0.61 -0.51 4.44 4.69 2dfaA1 PRO 104 HB2 0.06 0.10 -0.06 -0.04 2.28 2.33 2dfaA1 PRO 104 HB3 0.04 0.01 0.00 -0.04 2.02 2.03 2dfaA1 PRO 104 HG2 0.06 -0.01 -0.07 -0.04 2.03 1.97 2dfaA1 PRO 104 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 2dfaA1 PRO 104 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 2dfaA1 PRO 104 HD3 0.03 0.19 0.15 -0.04 3.65 3.97 2dfaA1 LEU 105 H 0.08 0.14 0.11 -0.55 8.37 8.15 2dfaA1 LEU 105 HA 0.05 0.11 0.66 -0.75 4.35 4.42 2dfaA1 LEU 105 HB2 0.11 -0.02 0.09 -0.04 1.64 1.77 2dfaA1 LEU 105 HB3 0.13 0.01 0.16 -0.04 1.64 1.90 2dfaA1 LEU 105 HG 0.02 0.03 -0.16 -0.04 1.64 1.49 2dfaA1 LEU 105 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.86 2dfaA1 LEU 105 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2dfaA1 HIS 106 H 0.11 0.75 0.35 -0.55 8.41 9.08 2dfaA1 HIS 106 HA 0.03 0.10 0.47 -0.75 4.63 4.48 2dfaA1 HIS 106 HB2 -0.01 -0.01 0.03 -0.04 3.26 3.22 2dfaA1 HIS 106 HB3 0.07 0.01 -0.24 -0.04 3.20 3.00 2dfaA1 HIS 106 HD2 -0.10 0.06 -0.05 -0.04 6.97 6.83 2dfaA1 HIS 106 HE1 -2.65 -0.11 -0.14 -0.04 7.75 4.81 2dfaA1 HIS 107 H -0.11 0.15 0.17 -0.55 8.41 8.07 2dfaA1 HIS 107 HA 0.04 0.29 0.51 -0.75 4.63 4.72 2dfaA1 HIS 107 HB2 0.22 0.03 0.04 -0.04 3.26 3.51 2dfaA1 HIS 107 HB3 0.13 0.13 -0.28 -0.04 3.20 3.13 2dfaA1 HIS 107 HD2 0.17 0.04 -0.48 -0.04 6.97 6.65 2dfaA1 HIS 107 HE1 0.04 0.07 -0.25 -0.04 7.75 7.57 2dfaA1 VAL 108 H 0.23 0.54 0.29 -0.55 8.24 8.75 2dfaA1 VAL 108 HA -0.00 0.10 0.89 -0.75 4.13 4.37 2dfaA1 VAL 108 HB 0.09 0.06 0.05 -0.04 2.12 2.27 2dfaA1 VAL 108 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 2dfaA1 VAL 108 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.74 2dfaA1 LYS 109 H 0.14 0.74 0.20 -0.55 8.42 8.95 2dfaA1 LYS 109 HA 0.27 0.19 0.73 -0.75 4.32 4.74 2dfaA1 LYS 109 HB2 0.28 -0.01 -0.16 -0.04 1.87 1.94 2dfaA1 LYS 109 HB3 0.23 -0.03 -0.03 -0.04 1.79 1.91 2dfaA1 LYS 109 HG2 0.12 0.19 -0.31 -0.04 1.46 1.43 2dfaA1 LYS 109 HG3 0.15 0.04 -0.07 -0.04 1.46 1.53 2dfaA1 LYS 109 HD2 0.03 -0.02 -0.19 -0.04 1.69 1.48 2dfaA1 LYS 109 HD3 -0.04 -0.06 -0.19 -0.04 1.68 1.34 2dfaA1 LYS 109 HE2 -0.15 0.03 -0.13 -0.04 2.99 2.70 2dfaA1 LYS 109 HE3 -0.12 0.01 -0.16 -0.04 2.99 2.67 2dfaA1 PRO 110 HA -0.02 0.16 0.41 -0.51 4.44 4.48 2dfaA1 PRO 110 HB2 0.16 -0.08 -0.12 -0.04 2.28 2.20 2dfaA1 PRO 110 HB3 -0.10 -0.03 -0.10 -0.04 2.02 1.75 2dfaA1 PRO 110 HG2 -0.03 0.02 -0.02 -0.04 2.03 1.96 2dfaA1 PRO 110 HG3 0.07 0.03 -0.04 -0.04 2.03 2.05 2dfaA1 PRO 110 HD2 0.48 0.15 0.15 -0.04 3.68 4.42 2dfaA1 PRO 110 HD3 0.30 0.19 0.06 -0.04 3.65 4.16 2dfaA1 HIS 111 H -0.23 0.63 0.26 -0.55 8.41 8.52 2dfaA1 HIS 111 HA -0.43 0.22 0.90 -0.75 4.63 4.57 2dfaA1 HIS 111 HB2 -1.89 0.10 -0.13 -0.04 3.26 1.30 2dfaA1 HIS 111 HB3 -0.83 0.01 -0.18 -0.04 3.20 2.15 2dfaA1 HIS 111 HD2 -0.90 -0.18 -0.12 -0.04 6.97 5.72 2dfaA1 HIS 111 HE1 -0.09 -0.00 -0.00 -0.04 7.75 7.61 2dfaA1 GLY 112 H -0.86 0.19 0.11 -0.55 8.43 7.32 2dfaA1 GLY 112 HA2 -0.42 0.07 0.33 -0.51 4.01 3.48 2dfaA1 GLY 112 HA3 -0.80 0.16 0.40 -0.51 4.01 3.26 2dfaA1 ALA 113 H -0.15 0.56 0.34 -0.55 8.40 8.60 2dfaA1 ALA 113 HA -0.02 0.03 0.32 -0.75 4.34 3.92 2dfaA1 ALA 113 HB3 0.23 0.02 -0.38 -0.04 1.41 1.24 2dfaA1 LEU 114 H -0.43 0.37 -0.09 -0.55 8.37 7.67 2dfaA1 LEU 114 HA -0.85 0.02 0.42 -0.75 4.35 3.19 2dfaA1 LEU 114 HB2 -1.13 -0.13 0.06 -0.04 1.64 0.40 2dfaA1 LEU 114 HB3 -0.45 0.22 0.12 -0.04 1.64 1.49 2dfaA1 LEU 114 HG -0.31 0.03 -0.26 -0.04 1.64 1.07 2dfaA1 LEU 114 HD13 -0.44 -0.02 -0.04 -0.04 0.93 0.39 2dfaA1 LEU 114 HD23 -0.27 0.05 -0.25 -0.04 0.89 0.38 2dfaA1 TYR 115 H -0.16 0.37 -0.54 -0.55 8.29 7.42 2dfaA1 TYR 115 HA -0.31 0.05 0.25 -0.75 4.56 3.80 2dfaA1 TYR 115 HB2 -0.17 0.03 -0.48 -0.04 3.06 2.40 2dfaA1 TYR 115 HB3 -0.17 0.13 -0.10 -0.04 2.98 2.81 2dfaA1 TYR 115 HD2 -0.04 -0.02 -0.12 -0.04 7.15 6.93 2dfaA1 TYR 115 HE2 0.20 0.08 -0.10 -0.04 6.85 6.99 2dfaA1 LEU 116 H -0.04 0.47 -0.19 -0.55 8.37 8.06 2dfaA1 LEU 116 HA -0.14 0.04 0.33 -0.75 4.35 3.83 2dfaA1 LEU 116 HB2 -0.03 0.04 0.05 -0.04 1.64 1.66 2dfaA1 LEU 116 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.50 2dfaA1 LEU 116 HG 0.00 0.12 -0.08 -0.04 1.64 1.65 2dfaA1 LEU 116 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2dfaA1 LEU 116 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 2dfaA1 LYS 117 H -0.09 0.64 -0.22 -0.55 8.42 8.20 2dfaA1 LYS 117 HA -0.02 0.01 0.39 -0.75 4.32 3.94 2dfaA1 LYS 117 HB2 0.13 0.05 0.14 -0.04 1.87 2.15 2dfaA1 LYS 117 HB3 -0.03 0.09 0.13 -0.04 1.79 1.94 2dfaA1 LYS 117 HG2 0.03 -0.08 -0.07 -0.04 1.46 1.30 2dfaA1 LYS 117 HG3 0.06 -0.02 0.04 -0.04 1.46 1.50 2dfaA1 LYS 117 HD2 0.40 -0.02 0.05 -0.04 1.69 2.07 2dfaA1 LYS 117 HD3 0.27 -0.01 0.01 -0.04 1.68 1.91 2dfaA1 LYS 117 HE2 0.12 0.06 0.10 -0.04 2.99 3.23 2dfaA1 LYS 117 HE3 0.08 -0.08 -0.00 -0.04 2.99 2.94 2dfaA1 ALA 118 H -0.25 0.61 -0.28 -0.55 8.40 7.93 2dfaA1 ALA 118 HA -0.17 -0.05 0.39 -0.75 4.34 3.76 2dfaA1 ALA 118 HB3 -0.66 0.06 0.05 -0.04 1.41 0.81 2dfaA1 CYS 119 H -0.31 0.50 -0.19 -0.55 8.50 7.94 2dfaA1 CYS 119 HA -0.06 -0.14 0.43 -0.75 4.58 4.06 2dfaA1 CYS 119 HB2 -0.17 0.15 0.11 -0.04 2.97 3.02 2dfaA1 CYS 119 HB3 -0.09 -0.03 0.08 -0.04 2.97 2.88 2dfaA1 ARG 120 H -0.08 0.31 -0.47 -0.55 8.46 7.67 2dfaA1 ARG 120 HA -0.02 0.15 0.98 -0.75 4.34 4.70 2dfaA1 ARG 120 HB2 -0.02 -0.05 0.14 -0.04 1.90 1.93 2dfaA1 ARG 120 HB3 -0.03 0.01 -0.06 -0.04 1.80 1.68 2dfaA1 ARG 120 HG2 -0.05 0.28 0.08 -0.04 1.67 1.94 2dfaA1 ARG 120 HG3 -0.02 -0.02 -0.11 -0.04 1.67 1.48 2dfaA1 ARG 120 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2dfaA1 ARG 120 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.11 2dfaA1 ASP 121 H -0.04 0.39 -0.01 -0.55 8.40 8.19 2dfaA1 ASP 121 HA -0.00 0.16 1.06 -0.75 4.63 5.09 2dfaA1 ASP 121 HB2 -0.01 0.06 0.00 -0.04 2.71 2.72 2dfaA1 ASP 121 HB3 -0.01 0.08 0.17 -0.04 2.70 2.90 2dfaA1 ARG 122 H 0.01 0.25 0.10 -0.55 8.46 8.27 2dfaA1 ARG 122 HA 0.03 0.13 0.33 -0.75 4.34 4.07 2dfaA1 ARG 122 HB2 0.01 -0.02 0.13 -0.04 1.90 1.99 2dfaA1 ARG 122 HB3 0.02 0.05 -0.02 -0.04 1.80 1.81 2dfaA1 ARG 122 HG2 0.02 0.04 0.03 -0.04 1.67 1.72 2dfaA1 ARG 122 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2dfaA1 ARG 122 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 2dfaA1 ARG 122 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 2dfaA1 GLU 123 H 0.01 0.11 -0.11 -0.55 8.60 8.07 2dfaA1 GLU 123 HA 0.02 0.13 0.48 -0.75 4.29 4.17 2dfaA1 GLU 123 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2dfaA1 GLU 123 HB3 0.02 -0.00 0.01 -0.04 1.99 1.97 2dfaA1 GLU 123 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 2dfaA1 GLU 123 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 2dfaA1 THR 124 H 0.01 0.14 -0.25 -0.55 8.28 7.64 2dfaA1 THR 124 HA 0.03 0.03 0.42 -0.75 4.39 4.12 2dfaA1 THR 124 HB -0.02 0.19 0.01 -0.04 4.32 4.45 2dfaA1 THR 124 HG23 -0.05 -0.01 -0.19 -0.04 1.22 0.93 2dfaA1 ALA 125 H 0.00 0.58 -0.03 -0.55 8.40 8.41 2dfaA1 ALA 125 HA 0.03 0.01 0.40 -0.75 4.34 4.03 2dfaA1 ALA 125 HB3 0.12 0.08 0.08 -0.04 1.41 1.65 2dfaA1 ARG 126 H 0.05 0.59 -0.17 -0.55 8.46 8.37 2dfaA1 ARG 126 HA 0.06 0.07 0.38 -0.75 4.34 4.10 2dfaA1 ARG 126 HB2 0.03 0.01 0.10 -0.04 1.90 2.01 2dfaA1 ARG 126 HB3 0.03 0.02 0.16 -0.04 1.80 1.98 2dfaA1 ARG 126 HG2 0.03 -0.02 -0.29 -0.04 1.67 1.34 2dfaA1 ARG 126 HG3 0.03 0.04 -0.01 -0.04 1.67 1.69 2dfaA1 ARG 126 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2dfaA1 ARG 126 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 2dfaA1 ALA 127 H 0.06 0.46 -0.20 -0.55 8.40 8.17 2dfaA1 ALA 127 HA 0.11 0.01 0.39 -0.75 4.34 4.11 2dfaA1 ALA 127 HB3 0.10 -0.01 0.14 -0.04 1.41 1.60 2dfaA1 ILE 128 H 0.07 0.51 -0.22 -0.55 8.25 8.06 2dfaA1 ILE 128 HA 0.05 -0.00 0.35 -0.75 4.18 3.82 2dfaA1 ILE 128 HB 0.11 0.14 0.11 -0.04 1.89 2.22 2dfaA1 ILE 128 HG12 -0.03 -0.06 -0.06 -0.04 1.49 1.29 2dfaA1 ILE 128 HG13 -0.01 0.15 0.01 -0.04 1.21 1.33 2dfaA1 ILE 128 HG23 0.10 -0.00 -0.18 -0.04 0.93 0.80 2dfaA1 ILE 128 HD13 -0.16 -0.03 -0.10 -0.04 0.88 0.55 2dfaA1 ALA 129 H 0.12 0.52 -0.14 -0.55 8.40 8.35 2dfaA1 ALA 129 HA 0.09 0.03 0.34 -0.75 4.34 4.05 2dfaA1 ALA 129 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 2dfaA1 LEU 130 H 0.12 0.62 -0.13 -0.55 8.37 8.43 2dfaA1 LEU 130 HA 0.12 0.09 0.44 -0.75 4.35 4.24 2dfaA1 LEU 130 HB2 0.16 0.02 0.10 -0.04 1.64 1.88 2dfaA1 LEU 130 HB3 0.13 -0.05 0.00 -0.04 1.64 1.68 2dfaA1 LEU 130 HG 0.06 0.16 0.04 -0.04 1.64 1.86 2dfaA1 LEU 130 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 2dfaA1 LEU 130 HD23 0.05 0.01 -0.02 -0.04 0.89 0.88 2dfaA1 ALA 131 H 0.21 0.48 -0.21 -0.55 8.40 8.33 2dfaA1 ALA 131 HA -0.11 -0.01 0.43 -0.75 4.34 3.90 2dfaA1 ALA 131 HB3 -0.13 -0.00 0.12 -0.04 1.41 1.36 2dfaA1 VAL 132 H 0.07 0.57 -0.12 -0.55 8.24 8.21 2dfaA1 VAL 132 HA 0.06 -0.03 0.35 -0.75 4.13 3.76 2dfaA1 VAL 132 HB 0.07 0.13 0.08 -0.04 2.12 2.37 2dfaA1 VAL 132 HG13 0.08 0.02 -0.22 -0.04 0.97 0.80 2dfaA1 VAL 132 HG23 0.05 0.00 -0.04 -0.04 0.95 0.91 2dfaA1 LYS 133 H 0.10 0.54 -0.20 -0.55 8.42 8.30 2dfaA1 LYS 133 HA 0.07 0.08 0.20 -0.75 4.32 3.92 2dfaA1 LYS 133 HB2 0.06 0.07 0.05 -0.04 1.87 2.01 2dfaA1 LYS 133 HB3 0.09 -0.02 0.09 -0.04 1.79 1.91 2dfaA1 LYS 133 HG2 0.05 -0.06 -0.17 -0.04 1.46 1.24 2dfaA1 LYS 133 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 2dfaA1 LYS 133 HD2 0.04 0.16 -0.00 -0.04 1.69 1.84 2dfaA1 LYS 133 HD3 0.05 -0.12 -0.02 -0.04 1.68 1.55 2dfaA1 LYS 133 HE2 0.03 -0.12 -0.01 -0.04 2.99 2.85 2dfaA1 LYS 133 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 2dfaA1 ALA 134 H 0.14 0.60 -0.21 -0.55 8.40 8.39 2dfaA1 ALA 134 HA 0.09 -0.01 0.38 -0.75 4.34 4.05 2dfaA1 ALA 134 HB3 0.18 -0.02 0.09 -0.04 1.41 1.61 2dfaA1 PHE 135 H 0.20 0.35 -0.40 -0.55 8.34 7.94 2dfaA1 PHE 135 HA -0.01 0.00 0.55 -0.75 4.62 4.41 2dfaA1 PHE 135 HB2 -0.03 -0.03 0.08 -0.04 3.15 3.12 2dfaA1 PHE 135 HB3 -0.01 0.12 0.11 -0.04 3.06 3.24 2dfaA1 PHE 135 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.17 2dfaA1 PHE 135 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.25 2dfaA1 PHE 135 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.21 2dfaA1 ASP 136 H 0.15 0.59 -0.12 -0.55 8.40 8.47 2dfaA1 ASP 136 HA -0.07 0.10 0.51 -0.75 4.63 4.42 2dfaA1 ASP 136 HB2 -0.13 0.10 -0.10 -0.04 2.71 2.54 2dfaA1 ASP 136 HB3 0.15 -0.02 0.08 -0.04 2.70 2.87 2dfaA1 PRO 137 HA 0.04 0.07 0.44 -0.51 4.44 4.48 2dfaA1 PRO 137 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 2dfaA1 PRO 137 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 2dfaA1 PRO 137 HG2 -0.00 -0.04 0.05 -0.04 2.03 2.00 2dfaA1 PRO 137 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 2dfaA1 PRO 137 HD2 -0.02 0.00 0.14 -0.04 3.68 3.76 2dfaA1 PRO 137 HD3 -0.02 0.22 0.09 -0.04 3.65 3.90 2dfaA1 GLY 138 H 0.02 0.01 -0.52 -0.55 8.43 7.38 2dfaA1 GLY 138 HA2 0.02 0.11 0.53 -0.51 4.01 4.15 2dfaA1 GLY 138 HA3 0.02 -0.05 0.24 -0.51 4.01 3.71 2dfaA1 LEU 139 H 0.06 0.54 -0.24 -0.55 8.37 8.18 2dfaA1 LEU 139 HA 0.05 0.13 0.44 -0.75 4.35 4.22 2dfaA1 LEU 139 HB2 0.10 0.23 0.10 -0.04 1.64 2.03 2dfaA1 LEU 139 HB3 0.09 -0.05 -0.17 -0.04 1.64 1.46 2dfaA1 LEU 139 HG 0.13 -0.07 -0.02 -0.04 1.64 1.64 2dfaA1 LEU 139 HD13 0.25 -0.02 -0.05 -0.04 0.93 1.07 2dfaA1 LEU 139 HD23 0.08 -0.01 -0.20 -0.04 0.89 0.73 2dfaA1 PRO 140 HA 0.03 0.26 0.59 -0.51 4.44 4.81 2dfaA1 PRO 140 HB2 0.05 -0.08 -0.13 -0.04 2.28 2.07 2dfaA1 PRO 140 HB3 0.05 0.03 0.00 -0.04 2.02 2.06 2dfaA1 PRO 140 HG2 0.20 -0.15 0.23 -0.04 2.03 2.27 2dfaA1 PRO 140 HG3 0.09 0.03 0.12 -0.04 2.03 2.22 2dfaA1 PRO 140 HD2 0.04 0.11 0.23 -0.04 3.68 4.01 2dfaA1 PRO 140 HD3 0.03 0.25 0.27 -0.04 3.65 4.16 2dfaA1 LEU 141 H -0.01 0.60 0.31 -0.55 8.37 8.73 2dfaA1 LEU 141 HA 0.10 0.18 0.98 -0.75 4.35 4.85 2dfaA1 LEU 141 HB2 0.04 0.07 -0.04 -0.04 1.64 1.66 2dfaA1 LEU 141 HB3 -0.04 -0.03 0.08 -0.04 1.64 1.60 2dfaA1 LEU 141 HG -0.01 0.03 -0.27 -0.04 1.64 1.35 2dfaA1 LEU 141 HD13 0.18 0.05 -0.06 -0.04 0.93 1.05 2dfaA1 LEU 141 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.79 2dfaA1 VAL 142 H 0.14 0.64 0.31 -0.55 8.24 8.78 2dfaA1 VAL 142 HA -0.10 0.17 0.73 -0.75 4.13 4.19 2dfaA1 VAL 142 HB 0.17 -0.02 0.14 -0.04 2.12 2.36 2dfaA1 VAL 142 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.72 2dfaA1 VAL 142 HG23 -0.04 -0.00 -0.15 -0.04 0.95 0.72 2dfaA1 VAL 143 H -0.05 0.69 0.37 -0.55 8.24 8.70 2dfaA1 VAL 143 HA 0.25 0.17 0.87 -0.75 4.13 4.66 2dfaA1 VAL 143 HB -0.53 -0.15 -0.08 -0.04 2.12 1.31 2dfaA1 VAL 143 HG13 -0.61 0.07 -0.41 -0.04 0.97 -0.03 2dfaA1 VAL 143 HG23 -0.14 0.00 -0.34 -0.04 0.95 0.44 2dfaA1 LEU 144 H 0.18 0.08 0.10 -0.55 8.37 8.19 2dfaA1 LEU 144 HA 0.24 0.26 0.79 -0.75 4.35 4.88 2dfaA1 LEU 144 HB2 0.08 -0.11 0.14 -0.04 1.64 1.71 2dfaA1 LEU 144 HB3 0.10 0.08 -0.01 -0.04 1.64 1.77 2dfaA1 LEU 144 HG 0.54 -0.03 -0.06 -0.04 1.64 2.05 2dfaA1 LEU 144 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.87 2dfaA1 LEU 144 HD23 0.41 0.06 0.05 -0.04 0.89 1.37 2dfaA1 PRO 145 HA 0.01 -0.06 0.49 -0.51 4.44 4.37 2dfaA1 PRO 145 HB2 0.05 0.06 0.05 -0.04 2.28 2.39 2dfaA1 PRO 145 HB3 0.03 0.02 0.15 -0.04 2.02 2.17 2dfaA1 PRO 145 HG2 0.14 0.06 0.15 -0.04 2.03 2.35 2dfaA1 PRO 145 HG3 0.10 0.10 0.13 -0.04 2.03 2.32 2dfaA1 PRO 145 HD2 0.20 0.12 0.37 -0.04 3.68 4.33 2dfaA1 PRO 145 HD3 0.09 0.11 0.36 -0.04 3.65 4.16 2dfaA1 GLY 146 H 0.01 0.10 0.20 -0.55 8.43 8.19 2dfaA1 GLY 146 HA2 0.02 0.01 0.34 -0.51 4.01 3.86 2dfaA1 GLY 146 HA3 0.03 0.18 0.48 -0.51 4.01 4.19 2dfaA1 THR 147 H 0.02 0.12 -0.04 -0.55 8.28 7.83 2dfaA1 THR 147 HA 0.02 0.32 0.99 -0.75 4.39 4.96 2dfaA1 THR 147 HB 0.03 0.09 0.27 -0.04 4.32 4.67 2dfaA1 THR 147 HG23 0.02 0.06 -0.16 -0.04 1.22 1.11 2dfaA1 VAL 148 H 0.02 0.41 0.20 -0.55 8.24 8.32 2dfaA1 VAL 148 HA 0.02 0.09 0.43 -0.75 4.13 3.91 2dfaA1 VAL 148 HB 0.02 -0.06 0.02 -0.04 2.12 2.07 2dfaA1 VAL 148 HG13 0.01 0.03 0.04 -0.04 0.97 1.01 2dfaA1 VAL 148 HG23 0.02 0.10 -0.35 -0.04 0.95 0.67 2dfaA1 TYR 149 H 0.12 0.09 -0.34 -0.55 8.29 7.61 2dfaA1 TYR 149 HA -0.04 0.07 0.39 -0.75 4.56 4.23 2dfaA1 TYR 149 HB2 -0.11 0.14 -0.33 -0.04 3.06 2.71 2dfaA1 TYR 149 HB3 -0.10 -0.04 0.02 -0.04 2.98 2.83 2dfaA1 TYR 149 HD2 -0.13 -0.09 0.03 -0.04 7.15 6.91 2dfaA1 TYR 149 HE2 0.04 0.07 0.03 -0.04 6.85 6.96 2dfaA1 GLU 150 H -0.02 0.14 -0.17 -0.55 8.60 8.00 2dfaA1 GLU 150 HA -0.26 0.10 0.33 -0.75 4.29 3.70 2dfaA1 GLU 150 HB2 -0.07 0.10 0.06 -0.04 2.09 2.13 2dfaA1 GLU 150 HB3 -0.04 0.07 0.10 -0.04 1.99 2.08 2dfaA1 GLU 150 HG2 -0.07 0.03 -0.12 -0.04 2.34 2.14 2dfaA1 GLU 150 HG3 -0.10 0.03 -0.08 -0.04 2.34 2.15 2dfaA1 GLU 151 H -0.01 0.33 -0.29 -0.55 8.60 8.08 2dfaA1 GLU 151 HA -0.02 0.06 0.34 -0.75 4.29 3.92 2dfaA1 GLU 151 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 2dfaA1 GLU 151 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.91 2dfaA1 GLU 151 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 2dfaA1 GLU 151 HG3 -0.00 0.13 -0.01 -0.04 2.34 2.41 2dfaA1 GLU 152 H 0.02 0.61 -0.09 -0.55 8.60 8.60 2dfaA1 GLU 152 HA 0.01 0.02 0.41 -0.75 4.29 3.98 2dfaA1 GLU 152 HB2 0.08 0.06 -0.02 -0.04 2.09 2.17 2dfaA1 GLU 152 HB3 0.05 -0.04 -0.10 -0.04 1.99 1.86 2dfaA1 GLU 152 HG2 0.04 0.20 0.11 -0.04 2.34 2.65 2dfaA1 GLU 152 HG3 0.05 0.01 0.09 -0.04 2.34 2.44 2dfaA1 ALA 153 H -0.05 0.44 -0.34 -0.55 8.40 7.90 2dfaA1 ALA 153 HA -0.01 0.00 0.38 -0.75 4.34 3.96 2dfaA1 ALA 153 HB3 -0.16 0.04 0.01 -0.04 1.41 1.27 2dfaA1 ARG 154 H -0.04 0.44 -0.20 -0.55 8.46 8.10 2dfaA1 ARG 154 HA -0.02 0.19 0.47 -0.75 4.34 4.21 2dfaA1 ARG 154 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 2dfaA1 ARG 154 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 2dfaA1 ARG 154 HG2 -0.04 0.02 0.02 -0.04 1.67 1.63 2dfaA1 ARG 154 HG3 -0.06 0.15 0.05 -0.04 1.67 1.77 2dfaA1 ARG 154 HD2 -0.03 -0.05 -0.07 -0.04 3.22 3.03 2dfaA1 ARG 154 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2dfaA1 LYS 155 H -0.01 0.54 -0.07 -0.55 8.42 8.33 2dfaA1 LYS 155 HA -0.00 0.02 0.40 -0.75 4.32 3.99 2dfaA1 LYS 155 HB2 0.01 0.03 0.15 -0.04 1.87 2.01 2dfaA1 LYS 155 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 2dfaA1 LYS 155 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 2dfaA1 LYS 155 HG3 -0.00 0.10 0.04 -0.04 1.46 1.56 2dfaA1 LYS 155 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 2dfaA1 LYS 155 HD3 0.01 -0.05 -0.16 -0.04 1.68 1.44 2dfaA1 LYS 155 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 2dfaA1 LYS 155 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.94 2dfaA1 ALA 156 H 0.01 0.39 -0.46 -0.55 8.40 7.79 2dfaA1 ALA 156 HA 0.02 -0.00 0.45 -0.75 4.34 4.05 2dfaA1 ALA 156 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 2dfaA1 GLY 157 H 0.00 0.38 -0.50 -0.55 8.43 7.76 2dfaA1 GLY 157 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 2dfaA1 GLY 157 HA3 0.01 0.05 0.59 -0.51 4.01 4.15 2dfaA1 LEU 158 H 0.00 0.28 -0.03 -0.55 8.37 8.07 2dfaA1 LEU 158 HA 0.01 0.22 0.67 -0.75 4.35 4.51 2dfaA1 LEU 158 HB2 -0.00 -0.04 -0.01 -0.04 1.64 1.55 2dfaA1 LEU 158 HB3 0.01 0.13 -0.01 -0.04 1.64 1.73 2dfaA1 LEU 158 HG 0.03 -0.06 -0.12 -0.04 1.64 1.46 2dfaA1 LEU 158 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 2dfaA1 LEU 158 HD23 0.04 0.05 -0.07 -0.04 0.89 0.88 2dfaA1 ARG 159 H 0.01 0.27 0.09 -0.55 8.46 8.27 2dfaA1 ARG 159 HA -0.02 0.04 0.53 -0.75 4.34 4.14 2dfaA1 ARG 159 HB2 0.00 0.03 0.06 -0.04 1.90 1.95 2dfaA1 ARG 159 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 2dfaA1 ARG 159 HG2 -0.03 -0.03 -0.39 -0.04 1.67 1.18 2dfaA1 ARG 159 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.60 2dfaA1 ARG 159 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 2dfaA1 ARG 159 HD3 0.03 0.05 -0.05 -0.04 3.22 3.21 2dfaA1 VAL 160 H -0.05 0.15 0.17 -0.55 8.24 7.97 2dfaA1 VAL 160 HA -0.08 0.27 1.05 -0.75 4.13 4.62 2dfaA1 VAL 160 HB -0.12 0.00 -0.04 -0.04 2.12 1.92 2dfaA1 VAL 160 HG13 -0.09 0.00 -0.23 -0.04 0.97 0.61 2dfaA1 VAL 160 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.81 2dfaA1 VAL 161 H -0.15 0.69 0.28 -0.55 8.24 8.51 2dfaA1 VAL 161 HA -0.23 0.16 0.89 -0.75 4.13 4.21 2dfaA1 VAL 161 HB -0.44 -0.06 -0.06 -0.04 2.12 1.52 2dfaA1 VAL 161 HG13 -0.99 0.00 -0.22 -0.04 0.97 -0.28 2dfaA1 VAL 161 HG23 -0.47 0.02 -0.26 -0.04 0.95 0.20 2dfaA1 LEU 162 H -0.14 0.18 0.15 -0.55 8.37 8.01 2dfaA1 LEU 162 HA -0.06 0.15 0.77 -0.75 4.35 4.46 2dfaA1 LEU 162 HB2 -0.06 -0.03 0.21 -0.04 1.64 1.72 2dfaA1 LEU 162 HB3 -0.02 0.13 0.13 -0.04 1.64 1.84 2dfaA1 LEU 162 HG -0.07 0.01 0.00 -0.04 1.64 1.55 2dfaA1 LEU 162 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 2dfaA1 LEU 162 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 2dfaA1 GLU 163 H 0.00 0.52 0.43 -0.55 8.60 9.00 2dfaA1 GLU 163 HA -0.14 0.24 0.97 -0.75 4.29 4.61 2dfaA1 GLU 163 HB2 -0.09 -0.04 -0.07 -0.04 2.09 1.85 2dfaA1 GLU 163 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 2dfaA1 GLU 163 HG2 -0.96 -0.04 -0.33 -0.04 2.34 0.96 2dfaA1 GLU 163 HG3 -0.42 0.03 -0.08 -0.04 2.34 1.84 2dfaA1 ALA 164 H -0.21 0.60 0.45 -0.55 8.40 8.70 2dfaA1 ALA 164 HA 0.21 0.15 0.82 -0.75 4.34 4.77 2dfaA1 ALA 164 HB3 0.02 0.02 -0.10 -0.04 1.41 1.31 2dfaA1 PHE 165 H 0.62 0.24 0.05 -0.55 8.34 8.70 2dfaA1 PHE 165 HA 0.13 0.26 1.12 -0.75 4.62 5.38 2dfaA1 PHE 165 HB2 0.13 0.06 0.17 -0.04 3.15 3.47 2dfaA1 PHE 165 HB3 0.13 -0.08 0.04 -0.04 3.06 3.12 2dfaA1 PHE 165 HD2 0.12 0.01 -0.10 -0.04 7.28 7.27 2dfaA1 PHE 165 HE2 0.06 0.03 -0.15 -0.04 7.38 7.29 2dfaA1 PHE 165 HZ 0.13 -0.00 -0.16 -0.04 7.32 7.25 2dfaA1 PRO 166 HA 0.14 0.13 0.37 -0.51 4.44 4.57 2dfaA1 PRO 166 HB2 0.06 0.07 0.03 -0.04 2.28 2.40 2dfaA1 PRO 166 HB3 0.05 0.04 0.04 -0.04 2.02 2.11 2dfaA1 PRO 166 HG2 0.09 -0.03 0.02 -0.04 2.03 2.07 2dfaA1 PRO 166 HG3 0.04 0.06 -0.03 -0.04 2.03 2.06 2dfaA1 PRO 166 HD2 0.06 0.27 0.30 -0.04 3.68 4.27 2dfaA1 PRO 166 HD3 0.04 0.14 -0.04 -0.04 3.65 3.75 2dfaA1 GLU 167 H 0.22 0.08 -0.39 -0.55 8.60 7.97 2dfaA1 GLU 167 HA 0.10 0.16 0.74 -0.75 4.29 4.54 2dfaA1 GLU 167 HB2 0.18 -0.01 0.00 -0.04 2.09 2.21 2dfaA1 GLU 167 HB3 0.00 0.04 0.13 -0.04 1.99 2.12 2dfaA1 GLU 167 HG2 0.05 0.05 -0.07 -0.04 2.34 2.33 2dfaA1 GLU 167 HG3 0.11 0.05 -0.04 -0.04 2.34 2.41 2dfaA1 ARG 168 H 0.26 0.48 -0.20 -0.55 8.46 8.44 2dfaA1 ARG 168 HA 0.15 0.20 1.13 -0.75 4.34 5.07 2dfaA1 ARG 168 HB2 0.07 -0.00 0.08 -0.04 1.90 2.00 2dfaA1 ARG 168 HB3 -0.05 0.10 0.06 -0.04 1.80 1.87 2dfaA1 ARG 168 HG2 0.21 -0.16 -0.24 -0.04 1.67 1.44 2dfaA1 ARG 168 HG3 -0.12 -0.03 -0.06 -0.04 1.67 1.42 2dfaA1 ARG 168 HD2 0.20 0.12 0.03 -0.04 3.22 3.53 2dfaA1 ARG 168 HD3 0.19 -0.10 -0.08 -0.04 3.22 3.19 2dfaA1 ALA 169 H 0.08 0.78 0.34 -0.55 8.40 9.06 2dfaA1 ALA 169 HA 0.17 0.08 0.55 -0.75 4.34 4.38 2dfaA1 ALA 169 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 2dfaA1 TYR 170 H 0.27 0.24 0.22 -0.55 8.29 8.46 2dfaA1 TYR 170 HA 0.04 0.15 0.90 -0.75 4.56 4.89 2dfaA1 TYR 170 HB2 0.04 0.12 0.01 -0.04 3.06 3.18 2dfaA1 TYR 170 HB3 0.04 0.07 -0.10 -0.04 2.98 2.95 2dfaA1 TYR 170 HD2 0.06 0.06 -0.21 -0.04 7.15 7.02 2dfaA1 TYR 170 HE2 0.14 0.15 -0.04 -0.04 6.85 7.06 2dfaA1 LEU 171 H 0.10 0.64 0.19 -0.55 8.37 8.76 2dfaA1 LEU 171 HA 0.06 0.01 0.85 -0.75 4.35 4.51 2dfaA1 LEU 171 HB2 0.04 -0.01 0.01 -0.04 1.64 1.64 2dfaA1 LEU 171 HB3 0.03 -0.06 0.10 -0.04 1.64 1.67 2dfaA1 LEU 171 HG 0.01 0.07 -0.31 -0.04 1.64 1.37 2dfaA1 LEU 171 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 2dfaA1 LEU 171 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2dfaA1 ARG 172 H 0.04 0.14 0.08 -0.55 8.46 8.17 2dfaA1 ARG 172 HA 0.04 0.16 0.24 -0.75 4.34 4.03 2dfaA1 ARG 172 HB2 0.02 -0.07 0.06 -0.04 1.90 1.87 2dfaA1 ARG 172 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 2dfaA1 ARG 172 HG2 0.02 0.16 -0.05 -0.04 1.67 1.77 2dfaA1 ARG 172 HG3 0.02 -0.16 -0.11 -0.04 1.67 1.38 2dfaA1 ARG 172 HD2 0.01 0.10 -0.07 -0.04 3.22 3.22 2dfaA1 ARG 172 HD3 0.01 -0.07 -0.00 -0.04 3.22 3.12 2dfaA1 SER 173 H 0.04 -0.03 -0.38 -0.55 8.46 7.55 2dfaA1 SER 173 HA 0.03 0.09 0.36 -0.75 4.49 4.22 2dfaA1 SER 173 HB2 0.02 0.06 0.06 -0.04 3.95 4.05 2dfaA1 SER 173 HB3 0.02 -0.02 0.06 -0.04 3.93 3.96 2dfaA1 GLY 174 H 0.09 0.56 -0.41 -0.55 8.43 8.12 2dfaA1 GLY 174 HA2 0.15 0.05 0.26 -0.51 4.01 3.95 2dfaA1 GLY 174 HA3 0.09 0.16 0.73 -0.51 4.01 4.49 2dfaA1 GLN 175 H 0.06 -0.08 -0.22 -0.55 8.47 7.69 2dfaA1 GLN 175 HA 0.03 0.25 0.78 -0.75 4.36 4.66 2dfaA1 GLN 175 HB2 0.02 0.01 -0.08 -0.04 2.15 2.06 2dfaA1 GLN 175 HB3 -0.01 0.02 -0.09 -0.04 2.02 1.90 2dfaA1 GLN 175 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 2dfaA1 GLN 175 HG3 -0.04 -0.11 0.08 -0.04 2.39 2.28 2dfaA1 GLN 175 HE21 0.03 0.13 -0.11 -0.04 6.97 6.98 2dfaA1 GLN 175 HE22 0.02 -0.06 -0.09 -0.04 7.69 7.52 2dfaA1 LEU 176 H -0.14 0.10 0.10 -0.55 8.37 7.88 2dfaA1 LEU 176 HA -0.42 0.16 0.53 -0.75 4.35 3.87 2dfaA1 LEU 176 HB2 -0.19 -0.09 0.04 -0.04 1.64 1.35 2dfaA1 LEU 176 HB3 -0.25 0.12 -0.00 -0.04 1.64 1.47 2dfaA1 LEU 176 HG -0.30 -0.02 0.04 -0.04 1.64 1.31 2dfaA1 LEU 176 HD13 -0.60 -0.02 -0.04 -0.04 0.93 0.23 2dfaA1 LEU 176 HD23 -0.74 0.00 -0.08 -0.04 0.89 0.03 2dfaA1 ALA 177 H -0.11 0.73 0.23 -0.55 8.40 8.71 2dfaA1 ALA 177 HA -0.01 0.03 0.49 -0.75 4.34 4.10 2dfaA1 ALA 177 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.30 2dfaA1 PRO 178 HA 0.00 0.02 0.45 -0.51 4.44 4.41 2dfaA1 PRO 178 HB2 0.04 -0.02 -0.02 -0.04 2.28 2.24 2dfaA1 PRO 178 HB3 0.02 -0.01 0.04 -0.04 2.02 2.02 2dfaA1 PRO 178 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2dfaA1 PRO 178 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2dfaA1 PRO 178 HD2 0.01 0.06 0.15 -0.04 3.68 3.87 2dfaA1 PRO 178 HD3 -0.00 0.23 0.19 -0.04 3.65 4.02 2dfaA1 ARG 179 H 0.02 0.10 0.13 -0.55 8.46 8.16 2dfaA1 ARG 179 HA 0.10 0.14 0.28 -0.75 4.34 4.11 2dfaA1 ARG 179 HB2 -0.00 -0.07 0.14 -0.04 1.90 1.93 2dfaA1 ARG 179 HB3 -0.05 0.03 -0.07 -0.04 1.80 1.67 2dfaA1 ARG 179 HG2 -0.02 0.05 0.06 -0.04 1.67 1.72 2dfaA1 ARG 179 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.61 2dfaA1 ARG 179 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.14 2dfaA1 ARG 179 HD3 -0.09 -0.02 -0.02 -0.04 3.22 3.05 2dfaA1 SER 180 H 0.07 0.06 -0.19 -0.55 8.46 7.85 2dfaA1 SER 180 HA 0.25 0.15 0.48 -0.75 4.49 4.62 2dfaA1 SER 180 HB2 0.05 -0.04 0.04 -0.04 3.95 3.96 2dfaA1 SER 180 HB3 0.09 0.02 0.14 -0.04 3.93 4.14 2dfaA1 MET 181 H 0.20 0.46 -0.73 -0.55 8.47 7.85 2dfaA1 MET 181 HA 0.08 0.12 0.66 -0.75 4.52 4.62 2dfaA1 MET 181 HB2 0.06 -0.13 -0.06 -0.04 2.15 1.98 2dfaA1 MET 181 HB3 0.07 0.13 -0.05 -0.04 2.03 2.14 2dfaA1 MET 181 HG2 0.01 0.13 -0.18 -0.04 2.63 2.55 2dfaA1 MET 181 HG3 0.03 -0.04 -0.00 -0.04 2.56 2.50 2dfaA1 MET 181 HE3 0.02 -0.02 -0.02 -0.04 2.10 2.04 2dfaA1 PRO 182 HA -0.13 -0.03 0.36 -0.51 4.44 4.13 2dfaA1 PRO 182 HB2 -0.06 0.04 0.09 -0.04 2.28 2.31 2dfaA1 PRO 182 HB3 -0.05 0.01 0.10 -0.04 2.02 2.03 2dfaA1 PRO 182 HG2 -0.01 0.02 0.09 -0.04 2.03 2.10 2dfaA1 PRO 182 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2dfaA1 PRO 182 HD2 0.03 0.05 0.24 -0.04 3.68 3.96 2dfaA1 PRO 182 HD3 0.05 0.24 0.19 -0.04 3.65 4.09 2dfaA1 GLY 183 H -0.57 0.07 0.24 -0.55 8.43 7.63 2dfaA1 GLY 183 HA2 -0.44 -0.02 0.30 -0.51 4.01 3.34 2dfaA1 GLY 183 HA3 -0.20 0.13 0.47 -0.51 4.01 3.89 2dfaA1 SER 184 H -0.31 0.43 0.07 -0.55 8.46 8.10 2dfaA1 SER 184 HA 0.03 0.01 0.40 -0.75 4.49 4.17 2dfaA1 SER 184 HB2 0.17 0.01 0.04 -0.04 3.95 4.13 2dfaA1 SER 184 HB3 0.64 0.08 0.14 -0.04 3.93 4.75 2dfaA1 TRP 185 H -0.45 0.04 -0.08 -0.55 7.97 6.93 2dfaA1 TRP 185 HA 0.01 0.29 1.15 -0.75 4.62 5.31 2dfaA1 TRP 185 HB2 -0.04 0.05 -0.01 -0.04 3.23 3.20 2dfaA1 TRP 185 HB3 0.01 0.01 -0.03 -0.04 3.23 3.18 2dfaA1 TRP 185 HD1 -0.03 0.01 -0.19 -0.04 7.22 6.97 2dfaA1 TRP 185 HE1 -0.00 -0.03 -0.00 -0.04 10.20 10.12 2dfaA1 TRP 185 HE3 0.00 0.04 0.07 -0.04 7.59 7.67 2dfaA1 TRP 185 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 2dfaA1 TRP 185 HZ3 0.00 0.14 0.10 -0.04 7.13 7.33 2dfaA1 TRP 185 HH2 0.01 -0.00 -0.04 -0.04 7.19 7.11 2dfaA1 ILE 186 H 0.11 0.66 0.07 -0.55 8.25 8.55 2dfaA1 ILE 186 HA -0.07 -0.02 0.64 -0.75 4.18 3.97 2dfaA1 ILE 186 HB 0.06 -0.00 0.15 -0.04 1.89 2.06 2dfaA1 ILE 186 HG12 0.07 0.04 -0.42 -0.04 1.49 1.15 2dfaA1 ILE 186 HG13 0.06 0.13 -0.17 -0.04 1.21 1.19 2dfaA1 ILE 186 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 2dfaA1 ILE 186 HD13 -0.02 -0.02 -0.22 -0.04 0.88 0.58 2dfaA1 THR 187 H -0.04 0.11 0.19 -0.55 8.28 7.99 2dfaA1 THR 187 HA 0.08 0.17 0.71 -0.75 4.39 4.60 2dfaA1 THR 187 HB 0.08 -0.03 0.03 -0.04 4.32 4.36 2dfaA1 THR 187 HG23 0.23 0.05 -0.05 -0.04 1.22 1.42 2dfaA1 ASP 188 H -0.01 0.05 0.05 -0.55 8.40 7.94 2dfaA1 ASP 188 HA 0.01 0.19 0.59 -0.75 4.63 4.66 2dfaA1 ASP 188 HB2 -0.01 0.09 0.14 -0.04 2.71 2.88 2dfaA1 ASP 188 HB3 -0.01 -0.00 0.20 -0.04 2.70 2.84 2dfaA1 PRO 189 HA 0.01 0.09 0.38 -0.51 4.44 4.41 2dfaA1 PRO 189 HB2 0.01 0.05 -0.04 -0.04 2.28 2.25 2dfaA1 PRO 189 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 2dfaA1 PRO 189 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 2dfaA1 PRO 189 HG3 0.01 0.02 0.01 -0.04 2.03 2.03 2dfaA1 PRO 189 HD2 0.01 0.02 0.25 -0.04 3.68 3.92 2dfaA1 PRO 189 HD3 0.01 0.50 0.45 -0.04 3.65 4.56 2dfaA1 GLU 190 H 0.00 0.08 -0.28 -0.55 8.60 7.86 2dfaA1 GLU 190 HA 0.00 0.15 0.44 -0.75 4.29 4.14 2dfaA1 GLU 190 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.01 2dfaA1 GLU 190 HB3 0.00 0.09 0.01 -0.04 1.99 2.04 2dfaA1 GLU 190 HG2 0.00 -0.10 0.06 -0.04 2.34 2.26 2dfaA1 GLU 190 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 2dfaA1 GLU 191 H 0.00 0.07 -0.16 -0.55 8.60 7.97 2dfaA1 GLU 191 HA 0.00 0.09 0.53 -0.75 4.29 4.17 2dfaA1 GLU 191 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 2dfaA1 GLU 191 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 2dfaA1 GLU 191 HG2 0.01 0.04 -0.11 -0.04 2.34 2.23 2dfaA1 GLU 191 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 2dfaA1 ALA 192 H 0.01 0.52 -0.15 -0.55 8.40 8.25 2dfaA1 ALA 192 HA 0.04 0.22 0.44 -0.75 4.34 4.28 2dfaA1 ALA 192 HB3 0.03 -0.00 -0.08 -0.04 1.41 1.32 2dfaA1 ALA 193 H 0.01 0.64 -0.21 -0.55 8.40 8.30 2dfaA1 ALA 193 HA 0.01 0.02 0.51 -0.75 4.34 4.13 2dfaA1 ALA 193 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 2dfaA1 ARG 194 H 0.01 0.48 -0.20 -0.55 8.46 8.19 2dfaA1 ARG 194 HA 0.00 0.02 0.49 -0.75 4.34 4.10 2dfaA1 ARG 194 HB2 0.00 0.13 0.23 -0.04 1.90 2.22 2dfaA1 ARG 194 HB3 0.00 0.09 0.19 -0.04 1.80 2.04 2dfaA1 ARG 194 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.57 2dfaA1 ARG 194 HG3 -0.00 -0.00 0.04 -0.04 1.67 1.66 2dfaA1 ARG 194 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2dfaA1 ARG 194 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2dfaA1 ARG 195 H 0.01 0.79 -0.02 -0.55 8.46 8.69 2dfaA1 ARG 195 HA -0.00 -0.03 0.50 -0.75 4.34 4.05 2dfaA1 ARG 195 HB2 0.04 0.13 0.23 -0.04 1.90 2.26 2dfaA1 ARG 195 HB3 0.03 -0.04 0.05 -0.04 1.80 1.79 2dfaA1 ARG 195 HG2 0.01 -0.10 0.05 -0.04 1.67 1.59 2dfaA1 ARG 195 HG3 0.01 0.08 0.08 -0.04 1.67 1.80 2dfaA1 ARG 195 HD2 0.03 -0.13 -0.09 -0.04 3.22 2.98 2dfaA1 ARG 195 HD3 0.04 0.03 -0.10 -0.04 3.22 3.15 2dfaA1 ALA 196 H 0.02 0.65 -0.15 -0.55 8.40 8.38 2dfaA1 ALA 196 HA 0.01 -0.04 0.39 -0.75 4.34 3.94 2dfaA1 ALA 196 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2dfaA1 LEU 197 H 0.00 0.63 -0.10 -0.55 8.37 8.35 2dfaA1 LEU 197 HA -0.00 0.03 0.41 -0.75 4.35 4.03 2dfaA1 LEU 197 HB2 -0.00 0.14 0.19 -0.04 1.64 1.93 2dfaA1 LEU 197 HB3 -0.00 -0.04 -0.07 -0.04 1.64 1.49 2dfaA1 LEU 197 HG 0.00 -0.01 -0.09 -0.04 1.64 1.51 2dfaA1 LEU 197 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2dfaA1 LEU 197 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.87 2dfaA1 ARG 198 H -0.01 0.48 -0.20 -0.55 8.46 8.17 2dfaA1 ARG 198 HA -0.01 -0.04 0.41 -0.75 4.34 3.94 2dfaA1 ARG 198 HB2 -0.01 0.03 0.16 -0.04 1.90 2.03 2dfaA1 ARG 198 HB3 -0.02 0.15 0.23 -0.04 1.80 2.12 2dfaA1 ARG 198 HG2 -0.03 -0.07 -0.06 -0.04 1.67 1.47 2dfaA1 ARG 198 HG3 -0.03 -0.05 -0.06 -0.04 1.67 1.49 2dfaA1 ARG 198 HD2 -0.01 0.01 0.00 -0.04 3.22 3.17 2dfaA1 ARG 198 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.07 2dfaA1 MET 199 H -0.03 0.63 -0.07 -0.55 8.47 8.46 2dfaA1 MET 199 HA -0.05 -0.03 0.40 -0.75 4.52 4.08 2dfaA1 MET 199 HB2 -0.02 0.13 0.07 -0.04 2.15 2.28 2dfaA1 MET 199 HB3 -0.04 -0.10 -0.10 -0.04 2.03 1.75 2dfaA1 MET 199 HG2 -0.11 -0.06 -0.16 -0.04 2.63 2.26 2dfaA1 MET 199 HG3 -0.04 0.38 0.05 -0.04 2.56 2.91 2dfaA1 MET 199 HE3 -0.07 -0.03 -0.22 -0.04 2.10 1.74 2dfaA1 VAL 200 H -0.02 0.50 -0.20 -0.55 8.24 7.97 2dfaA1 VAL 200 HA -0.01 0.06 0.60 -0.75 4.13 4.02 2dfaA1 VAL 200 HB -0.01 0.03 0.17 -0.04 2.12 2.27 2dfaA1 VAL 200 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.72 2dfaA1 VAL 200 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 2dfaA1 LEU 201 H -0.01 0.82 0.17 -0.55 8.37 8.80 2dfaA1 LEU 201 HA -0.01 0.06 0.36 -0.75 4.35 4.00 2dfaA1 LEU 201 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 2dfaA1 LEU 201 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 2dfaA1 LEU 201 HG -0.01 0.08 0.12 -0.04 1.64 1.79 2dfaA1 LEU 201 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.83 2dfaA1 LEU 201 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 2dfaA1 GLU 202 H -0.02 0.57 -0.09 -0.55 8.60 8.52 2dfaA1 GLU 202 HA -0.01 0.18 0.97 -0.75 4.29 4.68 2dfaA1 GLU 202 HB2 -0.02 0.13 0.10 -0.04 2.09 2.25 2dfaA1 GLU 202 HB3 -0.02 -0.10 0.02 -0.04 1.99 1.85 2dfaA1 GLU 202 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.23 2dfaA1 GLU 202 HG3 -0.01 -0.03 -0.25 -0.04 2.34 2.01 2dfaA1 GLY 203 H -0.02 0.27 -0.10 -0.55 8.43 8.03 2dfaA1 GLY 203 HA2 -0.03 0.32 0.56 -0.51 4.01 4.35 2dfaA1 GLY 203 HA3 -0.02 -0.06 0.45 -0.51 4.01 3.86 2dfaA1 LYS 204 H -0.04 0.26 -0.19 -0.55 8.42 7.89 2dfaA1 LYS 204 HA -0.07 0.19 0.80 -0.75 4.32 4.49 2dfaA1 LYS 204 HB2 -0.03 -0.04 -0.20 -0.04 1.87 1.56 2dfaA1 LYS 204 HB3 -0.04 -0.09 -0.14 -0.04 1.79 1.48 2dfaA1 LYS 204 HG2 -0.03 -0.04 -0.17 -0.04 1.46 1.18 2dfaA1 LYS 204 HG3 -0.02 0.20 -0.53 -0.04 1.46 1.07 2dfaA1 LYS 204 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.52 2dfaA1 LYS 204 HD3 -0.02 -0.09 -0.18 -0.04 1.68 1.35 2dfaA1 LYS 204 HE2 -0.01 -0.06 -0.08 -0.04 2.99 2.80 2dfaA1 LYS 204 HE3 -0.01 -0.06 -0.12 -0.04 2.99 2.76 2dfaA1 VAL 205 H -0.10 0.62 0.22 -0.55 8.24 8.43 2dfaA1 VAL 205 HA -0.07 0.08 0.59 -0.75 4.13 3.98 2dfaA1 VAL 205 HB -0.24 0.03 -0.21 -0.04 2.12 1.67 2dfaA1 VAL 205 HG13 -0.52 0.04 -0.15 -0.04 0.97 0.30 2dfaA1 VAL 205 HG23 -0.08 0.04 0.02 -0.04 0.95 0.89 2dfaA1 GLU 206 H -0.02 0.10 0.08 -0.55 8.60 8.21 2dfaA1 GLU 206 HA -0.01 0.10 0.59 -0.75 4.29 4.22 2dfaA1 GLU 206 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.12 2dfaA1 GLU 206 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 2dfaA1 GLU 206 HG2 0.01 0.17 -0.09 -0.04 2.34 2.39 2dfaA1 GLU 206 HG3 -0.00 0.00 0.06 -0.04 2.34 2.36 2dfaA1 ALA 207 H 0.01 0.80 0.21 -0.55 8.40 8.87 2dfaA1 ALA 207 HA 0.08 0.22 0.79 -0.75 4.34 4.68 2dfaA1 ALA 207 HB3 0.04 0.00 -0.39 -0.04 1.41 1.03 2dfaA1 LEU 208 H 0.06 0.88 0.28 -0.55 8.37 9.05 2dfaA1 LEU 208 HA 0.01 0.07 0.41 -0.75 4.35 4.08 2dfaA1 LEU 208 HB2 0.03 0.02 0.07 -0.04 1.64 1.71 2dfaA1 LEU 208 HB3 0.03 -0.06 0.04 -0.04 1.64 1.61 2dfaA1 LEU 208 HG -0.00 -0.05 -0.22 -0.04 1.64 1.33 2dfaA1 LEU 208 HD13 -0.03 0.03 0.03 -0.04 0.93 0.92 2dfaA1 LEU 208 HD23 -0.01 0.04 -0.20 -0.04 0.89 0.68 2dfaA1 ASP 209 H 0.03 0.02 -0.16 -0.55 8.40 7.74 2dfaA1 ASP 209 HA 0.01 0.22 0.75 -0.75 4.63 4.84 2dfaA1 ASP 209 HB2 0.01 0.03 0.19 -0.04 2.71 2.91 2dfaA1 ASP 209 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 2dfaA1 GLY 210 H 0.01 0.38 -0.71 -0.55 8.43 7.57 2dfaA1 GLY 210 HA2 0.00 -0.04 0.34 -0.51 4.01 3.80 2dfaA1 GLY 210 HA3 0.01 0.17 0.82 -0.51 4.01 4.50 2dfaA1 GLY 211 H 0.00 0.08 0.13 -0.55 8.43 8.10 2dfaA1 GLY 211 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 2dfaA1 GLY 211 HA3 0.00 0.08 0.45 -0.51 4.01 4.03 2dfaA1 GLU 212 H 0.00 0.25 0.24 -0.55 8.60 8.54 2dfaA1 GLU 212 HA 0.00 0.08 0.73 -0.75 4.29 4.35 2dfaA1 GLU 212 HB2 -0.02 0.10 -0.16 -0.04 2.09 1.97 2dfaA1 GLU 212 HB3 -0.01 -0.05 -0.25 -0.04 1.99 1.64 2dfaA1 GLU 212 HG2 -0.01 -0.13 -0.09 -0.04 2.34 2.07 2dfaA1 GLU 212 HG3 -0.01 0.05 -0.22 -0.04 2.34 2.11 2dfaA1 VAL 213 H -0.03 0.64 0.22 -0.55 8.24 8.51 2dfaA1 VAL 213 HA 0.00 0.14 0.89 -0.75 4.13 4.41 2dfaA1 VAL 213 HB 0.04 0.00 -0.15 -0.04 2.12 1.97 2dfaA1 VAL 213 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 2dfaA1 VAL 213 HG23 0.04 0.06 0.03 -0.04 0.95 1.04 2dfaA1 ALA 214 H -0.00 0.10 0.17 -0.55 8.40 8.12 2dfaA1 ALA 214 HA -0.03 0.28 0.77 -0.75 4.34 4.59 2dfaA1 ALA 214 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 2dfaA1 VAL 215 H -0.04 0.86 0.18 -0.55 8.24 8.69 2dfaA1 VAL 215 HA -0.01 0.05 0.59 -0.75 4.13 4.01 2dfaA1 VAL 215 HB -0.07 -0.03 -0.19 -0.04 2.12 1.79 2dfaA1 VAL 215 HG13 -0.24 0.00 -0.31 -0.04 0.97 0.38 2dfaA1 VAL 215 HG23 -0.16 -0.01 -0.30 -0.04 0.95 0.45 2dfaA1 ARG 216 H 0.00 0.15 0.06 -0.55 8.46 8.13 2dfaA1 ARG 216 HA -0.02 0.25 0.87 -0.75 4.34 4.69 2dfaA1 ARG 216 HB2 -0.01 -0.03 0.05 -0.04 1.90 1.87 2dfaA1 ARG 216 HB3 -0.02 -0.07 0.14 -0.04 1.80 1.81 2dfaA1 ARG 216 HG2 -0.02 0.12 0.05 -0.04 1.67 1.78 2dfaA1 ARG 216 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 2dfaA1 ARG 216 HD2 -0.03 -0.03 -0.26 -0.04 3.22 2.85 2dfaA1 ARG 216 HD3 -0.02 0.07 -0.06 -0.04 3.22 3.17 2dfaA1 ALA 217 H -0.03 0.35 0.01 -0.55 8.40 8.18 2dfaA1 ALA 217 HA -0.04 0.16 0.83 -0.75 4.34 4.54 2dfaA1 ALA 217 HB3 -0.03 0.01 -0.13 -0.04 1.41 1.22 2dfaA1 ASP 218 H -0.07 0.47 0.25 -0.55 8.40 8.50 2dfaA1 ASP 218 HA -0.04 0.12 0.59 -0.75 4.63 4.55 2dfaA1 ASP 218 HB2 -0.20 0.05 0.17 -0.04 2.71 2.69 2dfaA1 ASP 218 HB3 -0.17 -0.01 0.09 -0.04 2.70 2.58 2dfaA1 THR 219 H -0.10 0.41 0.19 -0.55 8.28 8.23 2dfaA1 THR 219 HA 0.01 0.28 0.84 -0.75 4.39 4.76 2dfaA1 THR 219 HB -0.03 0.01 -0.25 -0.04 4.32 4.00 2dfaA1 THR 219 HG23 -0.18 -0.01 -0.25 -0.04 1.22 0.74 2dfaA1 LEU 220 H -0.03 0.74 0.34 -0.55 8.37 8.87 2dfaA1 LEU 220 HA -0.12 0.22 1.03 -0.75 4.35 4.73 2dfaA1 LEU 220 HB2 -0.02 -0.02 0.16 -0.04 1.64 1.72 2dfaA1 LEU 220 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 2dfaA1 LEU 220 HG -0.02 0.05 -0.22 -0.04 1.64 1.41 2dfaA1 LEU 220 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.79 2dfaA1 LEU 220 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 2dfaA1 CYS 221 H -0.31 0.59 0.33 -0.55 8.50 8.57 2dfaA1 CYS 221 HA -0.08 0.21 0.73 -0.75 4.58 4.69 2dfaA1 CYS 221 HB2 -0.36 -0.00 -0.05 -0.04 2.97 2.52 2dfaA1 CYS 221 HB3 -0.48 -0.03 0.06 -0.04 2.97 2.48 2dfaA1 ILE 222 H 0.03 0.63 0.41 -0.55 8.25 8.77 2dfaA1 ILE 222 HA 0.13 0.11 0.92 -0.75 4.18 4.58 2dfaA1 ILE 222 HB 0.05 0.04 0.07 -0.04 1.89 2.00 2dfaA1 ILE 222 HG12 0.01 0.17 -0.16 -0.04 1.49 1.47 2dfaA1 ILE 222 HG13 0.02 0.02 -0.11 -0.04 1.21 1.11 2dfaA1 ILE 222 HG23 0.08 -0.05 -0.10 -0.04 0.93 0.82 2dfaA1 ILE 222 HD13 0.05 0.05 -0.25 -0.04 0.88 0.69 2dfaA1 HIS 223 H 0.31 0.17 0.04 -0.55 8.41 8.38 2dfaA1 HIS 223 HA 0.11 0.10 0.18 -0.75 4.63 4.26 2dfaA1 HIS 223 HB2 0.08 0.00 0.12 -0.04 3.26 3.43 2dfaA1 HIS 223 HB3 0.08 -0.02 0.10 -0.04 3.20 3.31 2dfaA1 HIS 223 HD2 0.04 -0.03 -0.08 -0.04 6.97 6.86 2dfaA1 HIS 223 HE1 0.09 0.04 -0.09 -0.04 7.75 7.74 2dfaA1 PRO 227 HA 0.06 0.04 0.25 -0.51 4.44 4.28 2dfaA1 PRO 227 HB2 0.02 0.01 0.12 -0.04 2.28 2.39 2dfaA1 PRO 227 HB3 0.03 0.06 0.09 -0.04 2.02 2.17 2dfaA1 PRO 227 HG2 0.04 -0.21 0.16 -0.04 2.03 1.98 2dfaA1 PRO 227 HG3 0.06 0.10 0.04 -0.04 2.03 2.19 2dfaA1 PRO 227 HD2 0.15 -0.02 -0.10 -0.04 3.68 3.67 2dfaA1 PRO 227 HD3 0.09 0.07 0.01 -0.04 3.65 3.78 2dfaA1 ASN 228 H 0.00 0.20 0.11 -0.55 8.53 8.29 2dfaA1 ASN 228 HA -0.09 0.23 0.81 -0.75 4.76 4.96 2dfaA1 ASN 228 HB2 -0.02 -0.01 0.21 -0.04 2.88 3.02 2dfaA1 ASN 228 HB3 -0.01 0.05 0.07 -0.04 2.79 2.86 2dfaA1 ASN 228 HD21 0.01 0.20 0.06 -0.04 7.03 7.25 2dfaA1 ASN 228 HD22 -0.00 -0.06 0.09 -0.04 7.74 7.73 2dfaA1 ALA 229 H -0.02 0.17 -0.36 -0.55 8.40 7.64 2dfaA1 ALA 229 HA 0.04 0.01 0.37 -0.75 4.34 4.01 2dfaA1 ALA 229 HB3 0.08 0.03 0.01 -0.04 1.41 1.49 2dfaA1 PRO 230 HA -0.00 0.13 0.32 -0.51 4.44 4.38 2dfaA1 PRO 230 HB2 -0.08 0.02 -0.02 -0.04 2.28 2.15 2dfaA1 PRO 230 HB3 -0.03 0.13 -0.04 -0.04 2.02 2.04 2dfaA1 PRO 230 HG2 -0.29 0.07 -0.01 -0.04 2.03 1.76 2dfaA1 PRO 230 HG3 -0.06 0.03 -0.07 -0.04 2.03 1.89 2dfaA1 PRO 230 HD2 -0.22 0.11 -0.21 -0.04 3.68 3.31 2dfaA1 PRO 230 HD3 -0.18 0.03 -0.10 -0.04 3.65 3.37 2dfaA1 GLU 231 H -0.04 0.25 -0.22 -0.55 8.60 8.04 2dfaA1 GLU 231 HA -0.01 0.07 0.43 -0.75 4.29 4.03 2dfaA1 GLU 231 HB2 -0.02 0.18 0.22 -0.04 2.09 2.43 2dfaA1 GLU 231 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2dfaA1 GLU 231 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 2dfaA1 GLU 231 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.29 2dfaA1 VAL 232 H 0.00 0.35 -0.06 -0.55 8.24 7.98 2dfaA1 VAL 232 HA 0.01 -0.03 0.45 -0.75 4.13 3.82 2dfaA1 VAL 232 HB 0.03 0.02 0.13 -0.04 2.12 2.27 2dfaA1 VAL 232 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.84 2dfaA1 VAL 232 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 2dfaA1 ALA 233 H 0.02 0.71 -0.03 -0.55 8.40 8.55 2dfaA1 ALA 233 HA 0.02 0.01 0.33 -0.75 4.34 3.95 2dfaA1 ALA 233 HB3 0.02 0.01 0.01 -0.04 1.41 1.42 2dfaA1 ARG 234 H 0.01 0.56 -0.24 -0.55 8.46 8.23 2dfaA1 ARG 234 HA 0.01 0.07 0.42 -0.75 4.34 4.08 2dfaA1 ARG 234 HB2 0.00 0.14 0.15 -0.04 1.90 2.16 2dfaA1 ARG 234 HB3 0.00 0.02 0.20 -0.04 1.80 1.98 2dfaA1 ARG 234 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.49 2dfaA1 ARG 234 HG3 0.01 0.04 0.03 -0.04 1.67 1.70 2dfaA1 ARG 234 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 2dfaA1 ARG 234 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2dfaA1 ALA 235 H 0.01 0.64 0.00 -0.55 8.40 8.51 2dfaA1 ALA 235 HA 0.01 -0.02 0.36 -0.75 4.34 3.93 2dfaA1 ALA 235 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 2dfaA1 VAL 236 H 0.01 0.65 -0.18 -0.55 8.24 8.17 2dfaA1 VAL 236 HA 0.01 -0.04 0.45 -0.75 4.13 3.80 2dfaA1 VAL 236 HB 0.02 0.09 0.09 -0.04 2.12 2.28 2dfaA1 VAL 236 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 2dfaA1 VAL 236 HG23 0.02 0.03 -0.12 -0.04 0.95 0.84 2dfaA1 ARG 237 H 0.01 0.66 0.01 -0.55 8.46 8.58 2dfaA1 ARG 237 HA 0.00 0.03 0.44 -0.75 4.34 4.05 2dfaA1 ARG 237 HB2 0.01 0.09 0.20 -0.04 1.90 2.16 2dfaA1 ARG 237 HB3 0.01 0.00 0.19 -0.04 1.80 1.96 2dfaA1 ARG 237 HG2 0.01 -0.10 -0.05 -0.04 1.67 1.48 2dfaA1 ARG 237 HG3 0.00 -0.01 0.12 -0.04 1.67 1.74 2dfaA1 ARG 237 HD2 0.01 0.22 0.20 -0.04 3.22 3.61 2dfaA1 ARG 237 HD3 0.01 -0.10 0.06 -0.04 3.22 3.15 2dfaA1 GLU 238 H 0.01 0.60 -0.09 -0.55 8.60 8.58 2dfaA1 GLU 238 HA 0.01 0.03 0.47 -0.75 4.29 4.04 2dfaA1 GLU 238 HB2 0.01 0.07 0.13 -0.04 2.09 2.25 2dfaA1 GLU 238 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 2dfaA1 GLU 238 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 2dfaA1 GLU 238 HG3 0.01 0.23 0.10 -0.04 2.34 2.63 2dfaA1 ALA 239 H 0.01 0.55 -0.10 -0.55 8.40 8.31 2dfaA1 ALA 239 HA 0.00 -0.02 0.38 -0.75 4.34 3.94 2dfaA1 ALA 239 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2dfaA1 LEU 240 H 0.00 0.44 -0.30 -0.55 8.37 7.97 2dfaA1 LEU 240 HA 0.00 0.03 0.46 -0.75 4.35 4.09 2dfaA1 LEU 240 HB2 0.00 0.14 0.16 -0.04 1.64 1.90 2dfaA1 LEU 240 HB3 0.00 0.01 -0.06 -0.04 1.64 1.56 2dfaA1 LEU 240 HG 0.00 0.20 0.04 -0.04 1.64 1.84 2dfaA1 LEU 240 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 2dfaA1 LEU 240 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.67 2dfaA1 GLU 241 H 0.00 0.56 0.05 -0.55 8.60 8.67 2dfaA1 GLU 241 HA 0.00 0.21 0.60 -0.75 4.29 4.35 2dfaA1 GLU 241 HB2 0.00 -0.01 0.19 -0.04 2.09 2.23 2dfaA1 GLU 241 HB3 0.00 -0.07 0.08 -0.04 1.99 1.96 2dfaA1 GLU 241 HG2 0.00 0.03 0.12 -0.04 2.34 2.44 2dfaA1 GLU 241 HG3 0.00 0.26 0.17 -0.04 2.34 2.74 2dfaA1 GLN 242 H 0.00 0.79 0.01 -0.55 8.47 8.74 2dfaA1 GLN 242 HA 0.00 0.01 0.47 -0.75 4.36 4.09 2dfaA1 GLN 242 HB2 0.00 0.13 0.10 -0.04 2.15 2.34 2dfaA1 GLN 242 HB3 0.00 -0.08 0.07 -0.04 2.02 1.98 2dfaA1 GLN 242 HG2 0.00 -0.05 0.05 -0.04 2.40 2.36 2dfaA1 GLN 242 HG3 0.00 0.06 0.08 -0.04 2.39 2.49 2dfaA1 GLN 242 HE21 0.00 -0.09 -0.08 -0.04 6.97 6.76 2dfaA1 GLN 242 HE22 0.00 0.11 -0.31 -0.04 7.69 7.45 2dfaA1 ALA 243 H 0.00 0.17 -0.85 -0.55 8.40 7.17 2dfaA1 ALA 243 HA 0.00 0.05 0.69 -0.75 4.34 4.32 2dfaA1 ALA 243 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2dfaA1 GLY 244 H 0.00 0.36 -0.31 -0.55 8.43 7.93 2dfaA1 GLY 244 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 2dfaA1 GLY 244 HA3 0.00 0.04 0.59 -0.51 4.01 4.12 2dfaA1 VAL 245 H 0.00 0.58 0.12 -0.55 8.24 8.39 2dfaA1 VAL 245 HA 0.00 0.37 0.84 -0.75 4.13 4.59 2dfaA1 VAL 245 HB 0.00 -0.09 0.03 -0.04 2.12 2.02 2dfaA1 VAL 245 HG13 0.00 -0.00 -0.31 -0.04 0.97 0.62 2dfaA1 VAL 245 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.77 2dfaA1 GLU 246 H 0.00 0.76 0.36 -0.55 8.60 9.17 2dfaA1 GLU 246 HA 0.00 0.05 0.64 -0.75 4.29 4.23 2dfaA1 GLU 246 HB2 0.00 0.07 0.06 -0.04 2.09 2.17 2dfaA1 GLU 246 HB3 0.01 -0.08 0.08 -0.04 1.99 1.96 2dfaA1 GLU 246 HG2 0.00 0.05 -0.24 -0.04 2.34 2.11 2dfaA1 GLU 246 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.27 2dfaA1 VAL 247 H -0.00 0.17 0.18 -0.55 8.24 8.04 2dfaA1 VAL 247 HA 0.00 0.35 0.89 -0.75 4.13 4.62 2dfaA1 VAL 247 HB -0.00 -0.00 0.23 -0.04 2.12 2.30 2dfaA1 VAL 247 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.88 2dfaA1 VAL 247 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 2dfaA1 ARG 248 H 0.00 0.52 0.18 -0.55 8.46 8.61 2dfaA1 ARG 248 HA -0.03 0.14 0.73 -0.75 4.34 4.42 2dfaA1 ARG 248 HB2 -0.02 -0.00 0.05 -0.04 1.90 1.89 2dfaA1 ARG 248 HB3 -0.01 0.03 -0.24 -0.04 1.80 1.55 2dfaA1 ARG 248 HG2 0.01 -0.01 -0.17 -0.04 1.67 1.47 2dfaA1 ARG 248 HG3 0.02 0.08 -0.30 -0.04 1.67 1.43 2dfaA1 ARG 248 HD2 0.00 -0.03 -0.11 -0.04 3.22 3.04 2dfaA1 ARG 248 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.08 2dfaA1 ALA 249 H -0.10 0.19 0.15 -0.55 8.40 8.10 2dfaA1 ALA 249 HA -0.21 -0.09 0.30 -0.75 4.34 3.60 2dfaA1 ALA 249 HB3 -0.39 0.05 0.08 -0.04 1.41 1.11 2dfaA1 PHE 250 H -0.27 0.04 0.02 -0.55 8.34 7.58 2dfaA1 PHE 250 HA 0.04 0.19 0.29 -0.75 4.62 4.38 2dfaA1 PHE 250 HB2 0.00 0.01 0.02 -0.04 3.15 3.15 2dfaA1 PHE 250 HB3 0.00 0.11 0.03 -0.04 3.06 3.16 2dfaA1 PHE 250 HD2 -0.06 0.04 -0.07 -0.04 7.28 7.16 2dfaA1 PHE 250 HE2 -0.23 0.03 -0.17 -0.04 7.38 6.97 2dfaA1 PHE 250 HZ -0.56 -0.05 -0.23 -0.04 7.32 6.45