============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 19 1.000 13.178 56.503 132.028 -99.200 -91.000 HIS 41 0.900 4.214 63.001 122.550 -99.200 -91.000 PHE 45 1.000 -1.755 66.501 135.463 -99.200 -91.000 PHE 50 1.000 7.486 66.454 122.608 -99.200 -91.000 HIS 55 0.900 24.175 59.430 119.240 -99.200 -91.000 PHE 58 1.000 20.180 54.819 125.124 -99.200 -91.000 TYR 61 0.840 20.581 54.514 119.713 -99.200 -91.000 TRP 63 1.040 17.610 53.325 113.797 -99.200 -91.000 TRP6 63 1.020 16.070 52.198 115.190 -99.200 -91.000 PHE 70 1.000 9.568 49.538 118.506 -99.200 -91.000 PHE 84 1.000 15.521 51.793 131.257 -99.200 -91.000 TYR 89 0.840 13.326 44.299 136.356 -99.200 -91.000 PHE 105 1.000 4.292 44.243 108.158 -99.200 -91.000 TRP 113 1.040 21.236 39.253 130.517 -99.200 -91.000 TRP6 113 1.020 20.942 40.432 128.492 -99.200 -91.000 PHE 137 1.000 6.125 57.007 114.206 -99.200 -91.000 PHE 174 1.000 5.606 82.304 132.302 -99.200 -91.000 PHE 182 1.000 10.646 85.478 133.484 -99.200 -91.000 PHE 185 1.000 1.794 90.397 135.344 -99.200 -91.000 PHE 193 1.000 12.564 85.003 139.676 -99.200 -91.000 TYR 210 0.840 23.287 84.697 135.928 -99.200 -91.000 HIS 215 0.900 18.694 91.418 122.826 -99.200 -91.000 PHE 218 1.000 9.216 87.035 127.031 -99.200 -91.000 PHE 243 1.000 9.467 82.716 127.860 -99.200 -91.000 PHE 244 1.000 10.886 77.315 120.940 -99.200 -91.000 PHE 266 1.000 3.778 73.738 130.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dmlC1 ALA 29 HA -0.05 -0.05 0.20 -0.75 4.34 3.68 1dmlC1 ALA 29 HB3 -0.04 -0.01 -0.06 -0.04 1.41 1.26 1dmlC1 PRO 30 HA -0.12 0.02 0.39 -0.51 4.44 4.21 1dmlC1 PRO 30 HB2 -0.23 0.05 0.03 -0.04 2.28 2.08 1dmlC1 PRO 30 HB3 -0.12 -0.04 0.13 -0.04 2.02 1.94 1dmlC1 PRO 30 HG2 -0.16 0.31 0.29 -0.04 2.03 2.43 1dmlC1 PRO 30 HG3 -0.10 -0.03 0.18 -0.04 2.03 2.04 1dmlC1 PRO 30 HD2 -0.07 0.06 0.24 -0.04 3.68 3.87 1dmlC1 PRO 30 HD3 -0.07 0.06 0.19 -0.04 3.65 3.79 1dmlC1 CYS 31 H -0.22 0.35 -0.06 -0.55 8.50 8.02 1dmlC1 CYS 31 HA -0.32 0.29 1.07 -0.75 4.58 4.87 1dmlC1 CYS 31 HB2 -0.42 -0.05 0.21 -0.04 2.97 2.67 1dmlC1 CYS 31 HB3 -0.49 0.01 0.03 -0.04 2.97 2.47 1dmlC1 GLN 32 H -0.15 0.45 0.29 -0.55 8.47 8.51 1dmlC1 GLN 32 HA -0.07 0.32 1.10 -0.75 4.36 4.95 1dmlC1 GLN 32 HB2 -0.05 -0.05 0.04 -0.04 2.15 2.04 1dmlC1 GLN 32 HB3 -0.02 -0.06 -0.06 -0.04 2.02 1.84 1dmlC1 GLN 32 HG2 -0.03 -0.02 -0.03 -0.04 2.40 2.28 1dmlC1 GLN 32 HG3 -0.07 0.12 -0.48 -0.04 2.39 1.92 1dmlC1 GLN 32 HE21 -0.03 -0.14 -0.05 -0.04 6.97 6.72 1dmlC1 GLN 32 HE22 -0.05 0.73 0.02 -0.04 7.69 8.34 1dmlC1 VAL 33 H -0.03 0.64 0.35 -0.55 8.24 8.65 1dmlC1 VAL 33 HA -0.09 0.25 0.96 -0.75 4.13 4.49 1dmlC1 VAL 33 HB -0.03 -0.08 0.12 -0.04 2.12 2.08 1dmlC1 VAL 33 HG13 -0.17 0.00 -0.09 -0.04 0.97 0.67 1dmlC1 VAL 33 HG23 -0.43 -0.01 -0.27 -0.04 0.95 0.20 1dmlC1 VAL 34 H 0.15 0.75 0.34 -0.55 8.24 8.93 1dmlC1 VAL 34 HA 0.16 0.31 1.31 -0.75 4.13 5.16 1dmlC1 VAL 34 HB 0.09 -0.09 0.06 -0.04 2.12 2.15 1dmlC1 VAL 34 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.80 1dmlC1 VAL 34 HG23 0.05 0.01 -0.22 -0.04 0.95 0.75 1dmlC1 LEU 35 H 0.20 0.85 0.39 -0.55 8.37 9.27 1dmlC1 LEU 35 HA 0.15 -0.01 0.98 -0.75 4.35 4.71 1dmlC1 LEU 35 HB2 0.26 0.06 0.17 -0.04 1.64 2.09 1dmlC1 LEU 35 HB3 0.15 -0.01 -0.02 -0.04 1.64 1.72 1dmlC1 LEU 35 HG 0.47 -0.04 -0.26 -0.04 1.64 1.77 1dmlC1 LEU 35 HD13 0.15 0.01 -0.09 -0.04 0.93 0.96 1dmlC1 LEU 35 HD23 -0.21 -0.00 -0.09 -0.04 0.89 0.55 1dmlC1 GLN 36 H 0.06 0.21 0.23 -0.55 8.47 8.43 1dmlC1 GLN 36 HA 0.05 0.35 0.76 -0.75 4.36 4.78 1dmlC1 GLN 36 HB2 0.03 0.02 -0.28 -0.04 2.15 1.88 1dmlC1 GLN 36 HB3 0.02 -0.04 -0.04 -0.04 2.02 1.92 1dmlC1 GLN 36 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.35 1dmlC1 GLN 36 HG3 -0.00 0.20 0.17 -0.04 2.39 2.71 1dmlC1 GLN 36 HE21 -0.14 -0.05 -0.07 -0.04 6.97 6.67 1dmlC1 GLN 36 HE22 -0.09 0.06 -0.04 -0.04 7.69 7.58 1dmlC1 GLY 37 H 0.02 0.29 0.18 -0.55 8.43 8.38 1dmlC1 GLY 37 HA2 0.02 0.14 0.38 -0.51 4.01 4.04 1dmlC1 GLY 37 HA3 0.01 -0.03 0.40 -0.51 4.01 3.88 1dmlC1 ALA 38 H 0.00 0.12 0.21 -0.55 8.40 8.18 1dmlC1 ALA 38 HA -0.00 0.08 0.46 -0.75 4.34 4.12 1dmlC1 ALA 38 HB3 -0.01 0.02 0.15 -0.04 1.41 1.52 1dmlC1 GLU 39 H -0.01 0.15 0.09 -0.55 8.60 8.28 1dmlC1 GLU 39 HA -0.07 0.09 0.45 -0.75 4.29 4.00 1dmlC1 GLU 39 HB2 -0.07 0.01 0.14 -0.04 2.09 2.12 1dmlC1 GLU 39 HB3 -0.06 0.20 -0.07 -0.04 1.99 2.02 1dmlC1 GLU 39 HG2 0.02 -0.01 0.22 -0.04 2.34 2.54 1dmlC1 GLU 39 HG3 0.05 0.04 -0.11 -0.04 2.34 2.28 1dmlC1 LEU 40 H 0.01 0.44 -0.38 -0.55 8.37 7.89 1dmlC1 LEU 40 HA 0.00 0.03 0.35 -0.75 4.35 3.98 1dmlC1 LEU 40 HB2 0.08 -0.13 -0.44 -0.04 1.64 1.11 1dmlC1 LEU 40 HB3 0.05 0.13 -0.32 -0.04 1.64 1.45 1dmlC1 LEU 40 HG 0.09 0.06 -0.38 -0.04 1.64 1.37 1dmlC1 LEU 40 HD13 0.22 -0.01 -0.13 -0.04 0.93 0.97 1dmlC1 LEU 40 HD23 0.09 0.02 -0.36 -0.04 0.89 0.59 1dmlC1 ASN 41 H -0.00 0.43 -0.30 -0.55 8.53 8.12 1dmlC1 ASN 41 HA 0.02 0.05 0.40 -0.75 4.76 4.48 1dmlC1 ASN 41 HB2 0.01 0.06 0.12 -0.04 2.88 3.03 1dmlC1 ASN 41 HB3 -0.01 0.12 0.16 -0.04 2.79 3.03 1dmlC1 ASN 41 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 1dmlC1 ASN 41 HD22 -0.01 0.01 -0.14 -0.04 7.74 7.57 1dmlC1 GLY 42 H -0.05 0.43 -0.08 -0.55 8.43 8.18 1dmlC1 GLY 42 HA2 -0.05 0.00 0.48 -0.51 4.01 3.93 1dmlC1 GLY 42 HA3 -0.09 0.06 0.34 -0.51 4.01 3.80 1dmlC1 ILE 43 H -0.14 0.60 -0.07 -0.55 8.25 8.09 1dmlC1 ILE 43 HA -0.18 0.03 0.40 -0.75 4.18 3.68 1dmlC1 ILE 43 HB -0.30 0.05 0.09 -0.04 1.89 1.69 1dmlC1 ILE 43 HG12 -0.34 0.29 0.09 -0.04 1.49 1.49 1dmlC1 ILE 43 HG13 -0.51 -0.09 -0.05 -0.04 1.21 0.52 1dmlC1 ILE 43 HG23 -0.67 -0.01 -0.14 -0.04 0.93 0.07 1dmlC1 ILE 43 HD13 -0.45 -0.02 -0.07 -0.04 0.88 0.30 1dmlC1 LEU 44 H -0.01 0.53 -0.26 -0.55 8.37 8.08 1dmlC1 LEU 44 HA 0.16 0.07 0.39 -0.75 4.35 4.22 1dmlC1 LEU 44 HB2 0.06 0.17 0.20 -0.04 1.64 2.02 1dmlC1 LEU 44 HB3 0.07 -0.02 -0.03 -0.04 1.64 1.62 1dmlC1 LEU 44 HG 0.11 0.06 -0.03 -0.04 1.64 1.73 1dmlC1 LEU 44 HD13 0.23 0.03 -0.07 -0.04 0.93 1.08 1dmlC1 LEU 44 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 1dmlC1 GLN 45 H 0.00 0.45 -0.25 -0.55 8.47 8.12 1dmlC1 GLN 45 HA 0.03 0.01 0.50 -0.75 4.36 4.15 1dmlC1 GLN 45 HB2 -0.03 0.07 0.18 -0.04 2.15 2.34 1dmlC1 GLN 45 HB3 -0.01 -0.08 0.07 -0.04 2.02 1.96 1dmlC1 GLN 45 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 1dmlC1 GLN 45 HG3 0.00 0.56 0.18 -0.04 2.39 3.09 1dmlC1 GLN 45 HE21 0.00 -0.06 0.00 -0.04 6.97 6.87 1dmlC1 GLN 45 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1dmlC1 ALA 46 H -0.06 0.53 -0.10 -0.55 8.40 8.22 1dmlC1 ALA 46 HA -0.11 -0.05 0.39 -0.75 4.34 3.81 1dmlC1 ALA 46 HB3 -0.24 0.04 0.12 -0.04 1.41 1.29 1dmlC1 PHE 47 H 0.14 0.45 -0.30 -0.55 8.34 8.09 1dmlC1 PHE 47 HA -0.00 0.04 0.57 -0.75 4.62 4.47 1dmlC1 PHE 47 HB2 0.04 0.17 0.08 -0.04 3.15 3.41 1dmlC1 PHE 47 HB3 0.07 -0.05 -0.09 -0.04 3.06 2.95 1dmlC1 PHE 47 HD2 -0.08 0.17 -0.07 -0.04 7.28 7.25 1dmlC1 PHE 47 HE2 -0.15 -0.06 -0.13 -0.04 7.38 7.00 1dmlC1 PHE 47 HZ 0.06 -0.05 -0.13 -0.04 7.32 7.16 1dmlC1 ALA 48 H 0.10 0.39 -0.17 -0.55 8.40 8.17 1dmlC1 ALA 48 HA 0.09 -0.09 0.41 -0.75 4.34 3.99 1dmlC1 ALA 48 HB3 0.04 0.02 0.17 -0.04 1.41 1.60 1dmlC1 PRO 49 HA 0.02 -0.01 0.40 -0.51 4.44 4.35 1dmlC1 PRO 49 HB2 -0.00 0.18 0.03 -0.04 2.28 2.45 1dmlC1 PRO 49 HB3 0.01 -0.08 0.13 -0.04 2.02 2.03 1dmlC1 PRO 49 HG2 -0.03 0.10 -0.03 -0.04 2.03 2.03 1dmlC1 PRO 49 HG3 -0.02 -0.05 0.06 -0.04 2.03 1.97 1dmlC1 PRO 49 HD2 0.00 0.23 -0.29 -0.04 3.68 3.58 1dmlC1 PRO 49 HD3 0.01 0.03 0.16 -0.04 3.65 3.80 1dmlC1 LEU 50 H 0.03 0.26 -0.59 -0.55 8.37 7.52 1dmlC1 LEU 50 HA 0.01 0.13 0.50 -0.75 4.35 4.23 1dmlC1 LEU 50 HB2 0.09 0.15 0.06 -0.04 1.64 1.90 1dmlC1 LEU 50 HB3 0.03 -0.20 -0.01 -0.04 1.64 1.42 1dmlC1 LEU 50 HG -0.08 0.19 0.04 -0.04 1.64 1.75 1dmlC1 LEU 50 HD13 -0.27 -0.04 -0.08 -0.04 0.93 0.50 1dmlC1 LEU 50 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1dmlC1 ARG 51 H 0.08 0.54 -0.13 -0.55 8.46 8.39 1dmlC1 ARG 51 HA 0.06 -0.01 0.35 -0.75 4.34 3.99 1dmlC1 ARG 51 HB2 0.03 0.12 -0.01 -0.04 1.90 2.01 1dmlC1 ARG 51 HB3 0.04 -0.18 0.22 -0.04 1.80 1.84 1dmlC1 ARG 51 HG2 0.04 -0.04 0.06 -0.04 1.67 1.69 1dmlC1 ARG 51 HG3 0.04 0.24 -0.20 -0.04 1.67 1.71 1dmlC1 ARG 51 HD2 0.03 -0.12 0.03 -0.04 3.22 3.12 1dmlC1 ARG 51 HD3 0.03 -0.03 0.01 -0.04 3.22 3.18 1dmlC1 THR 52 H 0.04 0.14 0.20 -0.55 8.28 8.11 1dmlC1 THR 52 HA 0.05 0.17 0.72 -0.75 4.39 4.58 1dmlC1 THR 52 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 1dmlC1 THR 52 HG23 0.02 0.00 0.00 -0.04 1.22 1.21 1dmlC1 SER 53 H 0.03 0.60 -0.12 -0.55 8.46 8.42 1dmlC1 SER 53 HA -0.02 -0.03 0.29 -0.75 4.49 3.97 1dmlC1 SER 53 HB2 -0.01 0.12 0.01 -0.04 3.95 4.04 1dmlC1 SER 53 HB3 -0.06 -0.10 -0.03 -0.04 3.93 3.70 1dmlC1 LEU 54 H 0.08 0.18 -0.51 -0.55 8.37 7.57 1dmlC1 LEU 54 HA -0.00 0.28 0.83 -0.75 4.35 4.70 1dmlC1 LEU 54 HB2 0.23 0.04 -0.17 -0.04 1.64 1.69 1dmlC1 LEU 54 HB3 0.10 -0.05 -0.08 -0.04 1.64 1.57 1dmlC1 LEU 54 HG 0.02 0.00 -0.36 -0.04 1.64 1.26 1dmlC1 LEU 54 HD13 -0.03 0.00 -0.18 -0.04 0.93 0.69 1dmlC1 LEU 54 HD23 -0.07 0.08 -0.31 -0.04 0.89 0.55 1dmlC1 LEU 55 H 0.04 0.49 -0.20 -0.55 8.37 8.15 1dmlC1 LEU 55 HA 0.03 -0.04 0.20 -0.75 4.35 3.79 1dmlC1 LEU 55 HB2 0.01 0.15 0.08 -0.04 1.64 1.84 1dmlC1 LEU 55 HB3 0.01 -0.05 -0.13 -0.04 1.64 1.43 1dmlC1 LEU 55 HG 0.03 0.05 0.01 -0.04 1.64 1.69 1dmlC1 LEU 55 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1dmlC1 LEU 55 HD23 -0.01 -0.02 -0.22 -0.04 0.89 0.59 1dmlC1 ASP 56 H 0.00 0.21 -0.35 -0.55 8.40 7.71 1dmlC1 ASP 56 HA 0.00 0.02 0.67 -0.75 4.63 4.57 1dmlC1 ASP 56 HB2 -0.00 0.00 0.00 -0.04 2.71 2.67 1dmlC1 ASP 56 HB3 -0.01 0.04 0.16 -0.04 2.70 2.84 1dmlC1 SER 57 H 0.01 0.11 0.10 -0.55 8.46 8.14 1dmlC1 SER 57 HA -0.04 0.15 0.70 -0.75 4.49 4.55 1dmlC1 SER 57 HB2 -0.02 0.10 0.09 -0.04 3.95 4.08 1dmlC1 SER 57 HB3 -0.03 0.05 -0.27 -0.04 3.93 3.64 1dmlC1 LEU 58 H -0.01 0.72 0.37 -0.55 8.37 8.90 1dmlC1 LEU 58 HA 0.02 0.18 0.97 -0.75 4.35 4.77 1dmlC1 LEU 58 HB2 0.05 -0.00 0.02 -0.04 1.64 1.67 1dmlC1 LEU 58 HB3 0.09 -0.03 0.18 -0.04 1.64 1.84 1dmlC1 LEU 58 HG -0.09 0.01 -0.32 -0.04 1.64 1.20 1dmlC1 LEU 58 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.69 1dmlC1 LEU 58 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 1dmlC1 LEU 59 H 0.05 0.89 0.34 -0.55 8.37 9.11 1dmlC1 LEU 59 HA 0.07 0.20 0.88 -0.75 4.35 4.75 1dmlC1 LEU 59 HB2 0.21 -0.09 0.15 -0.04 1.64 1.87 1dmlC1 LEU 59 HB3 0.13 -0.00 -0.09 -0.04 1.64 1.63 1dmlC1 LEU 59 HG 0.09 0.02 -0.18 -0.04 1.64 1.53 1dmlC1 LEU 59 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 1dmlC1 LEU 59 HD23 0.11 -0.00 -0.34 -0.04 0.89 0.62 1dmlC1 VAL 60 H 0.02 0.81 0.21 -0.55 8.24 8.73 1dmlC1 VAL 60 HA -0.20 0.18 0.96 -0.75 4.13 4.31 1dmlC1 VAL 60 HB -0.00 0.01 0.21 -0.04 2.12 2.29 1dmlC1 VAL 60 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.68 1dmlC1 VAL 60 HG23 -0.09 0.00 -0.22 -0.04 0.95 0.61 1dmlC1 MET 61 H -0.11 0.78 0.31 -0.55 8.47 8.90 1dmlC1 MET 61 HA -0.22 0.25 1.00 -0.75 4.52 4.79 1dmlC1 MET 61 HB2 -0.15 0.00 0.05 -0.04 2.15 2.01 1dmlC1 MET 61 HB3 -0.43 0.03 -0.06 -0.04 2.03 1.53 1dmlC1 MET 61 HG2 0.05 -0.01 -0.21 -0.04 2.63 2.42 1dmlC1 MET 61 HG3 0.13 -0.02 -0.28 -0.04 2.56 2.36 1dmlC1 MET 61 HE3 0.18 0.00 -0.18 -0.04 2.10 2.06 1dmlC1 GLY 62 H -0.50 0.53 0.32 -0.55 8.43 8.23 1dmlC1 GLY 62 HA2 -1.54 0.19 0.51 -0.51 4.01 2.66 1dmlC1 GLY 62 HA3 -0.48 -0.01 0.32 -0.51 4.01 3.33 1dmlC1 ASP 63 H -0.23 0.19 0.08 -0.55 8.40 7.90 1dmlC1 ASP 63 HA 0.18 0.11 0.34 -0.75 4.63 4.51 1dmlC1 ASP 63 HB2 0.06 0.04 0.14 -0.04 2.71 2.92 1dmlC1 ASP 63 HB3 0.19 0.06 0.08 -0.04 2.70 2.99 1dmlC1 ARG 64 H -0.15 0.01 -0.52 -0.55 8.46 7.25 1dmlC1 ARG 64 HA -0.11 0.19 0.81 -0.75 4.34 4.49 1dmlC1 ARG 64 HB2 -0.06 -0.02 -0.04 -0.04 1.90 1.74 1dmlC1 ARG 64 HB3 -0.08 0.03 -0.06 -0.04 1.80 1.65 1dmlC1 ARG 64 HG2 -0.03 0.02 -0.06 -0.04 1.67 1.56 1dmlC1 ARG 64 HG3 -0.02 -0.00 -0.13 -0.04 1.67 1.47 1dmlC1 ARG 64 HD2 0.10 -0.03 0.20 -0.04 3.22 3.45 1dmlC1 ARG 64 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1dmlC1 GLY 65 H -0.19 0.33 -0.01 -0.55 8.43 8.02 1dmlC1 GLY 65 HA2 -0.68 0.02 0.25 -0.51 4.01 3.09 1dmlC1 GLY 65 HA3 -0.14 0.28 0.82 -0.51 4.01 4.46 1dmlC1 ILE 66 H 0.07 0.49 0.19 -0.55 8.25 8.45 1dmlC1 ILE 66 HA -0.01 0.26 1.01 -0.75 4.18 4.69 1dmlC1 ILE 66 HB 0.21 0.01 0.08 -0.04 1.89 2.15 1dmlC1 ILE 66 HG12 0.07 0.00 -0.19 -0.04 1.49 1.33 1dmlC1 ILE 66 HG13 0.09 -0.05 -0.20 -0.04 1.21 1.01 1dmlC1 ILE 66 HG23 0.12 -0.01 -0.34 -0.04 0.93 0.65 1dmlC1 ILE 66 HD13 0.16 0.00 -0.14 -0.04 0.88 0.86 1dmlC1 LEU 67 H 0.00 0.82 0.24 -0.55 8.37 8.89 1dmlC1 LEU 67 HA 0.06 0.14 0.78 -0.75 4.35 4.57 1dmlC1 LEU 67 HB2 0.01 -0.03 -0.06 -0.04 1.64 1.52 1dmlC1 LEU 67 HB3 0.03 -0.01 0.15 -0.04 1.64 1.78 1dmlC1 LEU 67 HG 0.21 0.02 -0.33 -0.04 1.64 1.49 1dmlC1 LEU 67 HD13 0.08 0.01 -0.18 -0.04 0.93 0.79 1dmlC1 LEU 67 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 1dmlC1 ILE 68 H 0.09 0.62 0.19 -0.55 8.25 8.60 1dmlC1 ILE 68 HA 0.09 0.26 0.89 -0.75 4.18 4.65 1dmlC1 ILE 68 HB 0.06 0.03 0.17 -0.04 1.89 2.12 1dmlC1 ILE 68 HG12 0.15 -0.05 -0.16 -0.04 1.49 1.38 1dmlC1 ILE 68 HG13 0.13 0.02 -0.19 -0.04 1.21 1.13 1dmlC1 ILE 68 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.75 1dmlC1 ILE 68 HD13 0.29 0.00 -0.13 -0.04 0.88 1.01 1dmlC1 HIS 69 H 0.09 0.58 0.38 -0.55 8.41 8.91 1dmlC1 HIS 69 HA -0.19 0.34 1.25 -0.75 4.63 5.27 1dmlC1 HIS 69 HB2 0.01 -0.03 -0.06 -0.04 3.26 3.14 1dmlC1 HIS 69 HB3 -0.04 -0.07 0.09 -0.04 3.20 3.14 1dmlC1 HIS 69 HD2 -1.89 0.11 0.13 -0.04 6.97 5.27 1dmlC1 HIS 69 HE1 -0.13 -0.08 -0.06 -0.04 7.75 7.44 1dmlC1 ASN 70 H -1.11 0.65 0.42 -0.55 8.53 7.95 1dmlC1 ASN 70 HA -0.44 0.08 0.76 -0.75 4.76 4.41 1dmlC1 ASN 70 HB2 -0.24 -0.03 -0.30 -0.04 2.88 2.27 1dmlC1 ASN 70 HB3 -0.28 -0.01 -0.15 -0.04 2.79 2.31 1dmlC1 ASN 70 HD21 -0.08 0.01 0.11 -0.04 7.03 7.03 1dmlC1 ASN 70 HD22 -0.12 0.07 0.05 -0.04 7.74 7.70 1dmlC1 THR 71 H -0.24 0.37 0.20 -0.55 8.28 8.06 1dmlC1 THR 71 HA -0.22 0.37 0.74 -0.75 4.39 4.53 1dmlC1 THR 71 HB -0.12 -0.04 -0.04 -0.04 4.32 4.08 1dmlC1 THR 71 HG23 -0.04 -0.06 -0.16 -0.04 1.22 0.92 1dmlC1 ILE 72 H -0.16 0.68 0.14 -0.55 8.25 8.36 1dmlC1 ILE 72 HA -0.18 0.16 0.91 -0.75 4.18 4.32 1dmlC1 ILE 72 HB -0.26 0.01 0.04 -0.04 1.89 1.63 1dmlC1 ILE 72 HG12 -0.20 0.10 -0.02 -0.04 1.49 1.33 1dmlC1 ILE 72 HG13 -0.21 -0.08 -0.37 -0.04 1.21 0.51 1dmlC1 ILE 72 HG23 -0.81 0.01 -0.11 -0.04 0.93 -0.02 1dmlC1 ILE 72 HD13 -0.18 0.04 -0.08 -0.04 0.88 0.62 1dmlC1 PHE 73 H 0.14 0.23 0.10 -0.55 8.34 8.26 1dmlC1 PHE 73 HA 0.01 0.06 0.32 -0.75 4.62 4.25 1dmlC1 PHE 73 HB2 0.04 0.12 0.02 -0.04 3.15 3.29 1dmlC1 PHE 73 HB3 0.03 0.01 0.20 -0.04 3.06 3.26 1dmlC1 PHE 73 HD2 0.03 -0.05 -0.04 -0.04 7.28 7.19 1dmlC1 PHE 73 HE2 0.02 0.08 -0.11 -0.04 7.38 7.33 1dmlC1 PHE 73 HZ 0.02 0.04 -0.02 -0.04 7.32 7.32 1dmlC1 GLY 74 H 0.06 0.05 -0.53 -0.55 8.43 7.47 1dmlC1 GLY 74 HA2 0.03 0.00 0.20 -0.51 4.01 3.73 1dmlC1 GLY 74 HA3 0.06 0.11 0.39 -0.51 4.01 4.06 1dmlC1 GLU 75 H 0.02 0.61 -0.47 -0.55 8.60 8.21 1dmlC1 GLU 75 HA -0.05 0.11 0.72 -0.75 4.29 4.31 1dmlC1 GLU 75 HB2 -0.11 0.05 0.01 -0.04 2.09 2.00 1dmlC1 GLU 75 HB3 -0.32 0.07 0.02 -0.04 1.99 1.72 1dmlC1 GLU 75 HG2 0.16 0.19 -0.03 -0.04 2.34 2.61 1dmlC1 GLU 75 HG3 0.34 -0.12 -0.09 -0.04 2.34 2.43 1dmlC1 GLN 76 H -0.13 0.22 0.27 -0.55 8.47 8.28 1dmlC1 GLN 76 HA -0.15 0.15 0.64 -0.75 4.36 4.25 1dmlC1 GLN 76 HB2 -0.01 -0.02 0.25 -0.04 2.15 2.33 1dmlC1 GLN 76 HB3 0.04 0.05 0.05 -0.04 2.02 2.12 1dmlC1 GLN 76 HG2 -0.02 -0.02 0.16 -0.04 2.40 2.48 1dmlC1 GLN 76 HG3 0.06 -0.01 0.04 -0.04 2.39 2.44 1dmlC1 GLN 76 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1dmlC1 GLN 76 HE22 -0.00 0.03 0.02 -0.04 7.69 7.70 1dmlC1 VAL 77 H -0.48 0.58 0.37 -0.55 8.24 8.16 1dmlC1 VAL 77 HA -0.15 0.28 1.07 -0.75 4.13 4.58 1dmlC1 VAL 77 HB -0.30 -0.11 -0.12 -0.04 2.12 1.55 1dmlC1 VAL 77 HG13 -0.13 0.02 -0.17 -0.04 0.97 0.65 1dmlC1 VAL 77 HG23 -0.20 0.03 -0.26 -0.04 0.95 0.48 1dmlC1 PHE 78 H 0.12 0.64 0.37 -0.55 8.34 8.92 1dmlC1 PHE 78 HA 0.03 0.31 1.01 -0.75 4.62 5.21 1dmlC1 PHE 78 HB2 -0.03 -0.03 0.00 -0.04 3.15 3.05 1dmlC1 PHE 78 HB3 -0.00 -0.03 -0.03 -0.04 3.06 2.96 1dmlC1 PHE 78 HD2 -0.01 0.00 -0.19 -0.04 7.28 7.05 1dmlC1 PHE 78 HE2 -0.16 -0.03 -0.11 -0.04 7.38 7.04 1dmlC1 PHE 78 HZ -0.15 0.17 0.08 -0.04 7.32 7.38 1dmlC1 LEU 79 H 0.12 0.47 0.18 -0.55 8.37 8.59 1dmlC1 LEU 79 HA -0.01 0.23 0.80 -0.75 4.35 4.62 1dmlC1 LEU 79 HB2 -0.07 0.00 -0.13 -0.04 1.64 1.41 1dmlC1 LEU 79 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.63 1dmlC1 LEU 79 HG -0.14 -0.07 -0.31 -0.04 1.64 1.08 1dmlC1 LEU 79 HD13 -0.15 0.06 -0.24 -0.04 0.93 0.55 1dmlC1 LEU 79 HD23 -0.43 -0.01 -0.14 -0.04 0.89 0.27 1dmlC1 PRO 80 HA 0.02 0.12 0.74 -0.51 4.44 4.81 1dmlC1 PRO 80 HB2 -0.02 -0.02 -0.12 -0.04 2.28 2.08 1dmlC1 PRO 80 HB3 -0.02 -0.02 -0.05 -0.04 2.02 1.89 1dmlC1 PRO 80 HG2 -0.04 0.04 0.09 -0.04 2.03 2.09 1dmlC1 PRO 80 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.96 1dmlC1 PRO 80 HD2 -0.02 0.34 0.12 -0.04 3.68 4.08 1dmlC1 PRO 80 HD3 0.02 0.05 -0.11 -0.04 3.65 3.57 1dmlC1 LEU 81 H 0.04 0.58 0.15 -0.55 8.37 8.59 1dmlC1 LEU 81 HA -0.04 0.17 0.82 -0.75 4.35 4.55 1dmlC1 LEU 81 HB2 0.26 -0.14 0.24 -0.04 1.64 1.96 1dmlC1 LEU 81 HB3 0.12 0.01 0.01 -0.04 1.64 1.74 1dmlC1 LEU 81 HG 0.03 0.10 -0.23 -0.04 1.64 1.50 1dmlC1 LEU 81 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.96 1dmlC1 LEU 81 HD23 -0.17 0.05 -0.14 -0.04 0.89 0.59 1dmlC1 GLU 82 H -0.04 0.23 -0.03 -0.55 8.60 8.21 1dmlC1 GLU 82 HA -0.02 0.21 0.50 -0.75 4.29 4.22 1dmlC1 GLU 82 HB2 -0.10 0.01 0.06 -0.04 2.09 2.03 1dmlC1 GLU 82 HB3 -0.16 -0.10 0.04 -0.04 1.99 1.73 1dmlC1 GLU 82 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.23 1dmlC1 GLU 82 HG3 -0.06 0.06 0.02 -0.04 2.34 2.31 1dmlC1 HIS 83 H 0.01 0.56 0.23 -0.55 8.41 8.67 1dmlC1 HIS 83 HA -0.57 0.04 0.31 -0.75 4.63 3.66 1dmlC1 HIS 83 HB2 -0.52 0.00 -0.01 -0.04 3.26 2.69 1dmlC1 HIS 83 HB3 -0.73 0.03 -0.21 -0.04 3.20 2.25 1dmlC1 HIS 83 HD2 0.04 0.02 -0.12 -0.04 6.97 6.87 1dmlC1 HIS 83 HE1 -0.03 -0.01 0.05 -0.04 7.75 7.71 1dmlC1 SER 84 H -0.86 0.06 -0.34 -0.55 8.46 6.78 1dmlC1 SER 84 HA -0.17 0.10 0.31 -0.75 4.49 3.98 1dmlC1 SER 84 HB2 -0.16 0.02 0.10 -0.04 3.95 3.87 1dmlC1 SER 84 HB3 -0.46 -0.02 0.07 -0.04 3.93 3.47 1dmlC1 GLN 85 H -0.01 0.68 -0.69 -0.55 8.47 7.90 1dmlC1 GLN 85 HA -0.12 0.12 0.74 -0.75 4.36 4.34 1dmlC1 GLN 85 HB2 -0.25 0.17 -0.02 -0.04 2.15 2.02 1dmlC1 GLN 85 HB3 -0.34 -0.06 0.08 -0.04 2.02 1.66 1dmlC1 GLN 85 HG2 -0.12 -0.09 -0.12 -0.04 2.40 2.03 1dmlC1 GLN 85 HG3 -0.15 0.00 -0.02 -0.04 2.39 2.18 1dmlC1 GLN 85 HE21 -0.08 -0.04 -0.06 -0.04 6.97 6.75 1dmlC1 GLN 85 HE22 -0.10 -0.05 -0.26 -0.04 7.69 7.24 1dmlC1 PHE 86 H 0.28 0.49 -0.18 -0.55 8.34 8.38 1dmlC1 PHE 86 HA 0.04 0.09 0.89 -0.75 4.62 4.89 1dmlC1 PHE 86 HB2 0.20 0.07 -0.09 -0.04 3.15 3.30 1dmlC1 PHE 86 HB3 0.15 0.05 0.09 -0.04 3.06 3.31 1dmlC1 PHE 86 HD2 0.06 0.07 -0.10 -0.04 7.28 7.26 1dmlC1 PHE 86 HE2 0.03 0.05 -0.23 -0.04 7.38 7.18 1dmlC1 PHE 86 HZ 0.07 -0.01 -0.09 -0.04 7.32 7.25 1dmlC1 SER 87 H 0.19 0.34 0.39 -0.55 8.46 8.84 1dmlC1 SER 87 HA 0.07 0.01 0.46 -0.75 4.49 4.29 1dmlC1 SER 87 HB2 0.11 0.09 -0.00 -0.04 3.95 4.11 1dmlC1 SER 87 HB3 0.06 -0.03 0.01 -0.04 3.93 3.93 1dmlC1 ARG 88 H 0.22 0.35 0.09 -0.55 8.46 8.56 1dmlC1 ARG 88 HA 0.14 0.17 0.59 -0.75 4.34 4.49 1dmlC1 ARG 88 HB2 0.07 0.04 -0.20 -0.04 1.90 1.77 1dmlC1 ARG 88 HB3 0.08 -0.11 -0.04 -0.04 1.80 1.69 1dmlC1 ARG 88 HG2 0.07 0.01 -0.10 -0.04 1.67 1.60 1dmlC1 ARG 88 HG3 0.06 0.03 -0.00 -0.04 1.67 1.72 1dmlC1 ARG 88 HD2 0.02 -0.03 -0.23 -0.04 3.22 2.94 1dmlC1 ARG 88 HD3 0.02 0.04 -0.11 -0.04 3.22 3.12 1dmlC1 TYR 89 H 0.20 0.27 0.06 -0.55 8.29 8.28 1dmlC1 TYR 89 HA 0.01 0.18 0.89 -0.75 4.56 4.89 1dmlC1 TYR 89 HB2 0.09 0.07 -0.12 -0.04 3.06 3.05 1dmlC1 TYR 89 HB3 0.16 -0.02 0.09 -0.04 2.98 3.16 1dmlC1 TYR 89 HD2 -0.38 -0.01 -0.13 -0.04 7.15 6.59 1dmlC1 TYR 89 HE2 -0.23 0.00 -0.14 -0.04 6.85 6.45 1dmlC1 ARG 90 H -0.23 0.87 0.33 -0.55 8.46 8.88 1dmlC1 ARG 90 HA 0.08 0.11 0.93 -0.75 4.34 4.71 1dmlC1 ARG 90 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.83 1dmlC1 ARG 90 HB3 -0.06 -0.03 0.19 -0.04 1.80 1.86 1dmlC1 ARG 90 HG2 -0.08 0.13 -0.18 -0.04 1.67 1.49 1dmlC1 ARG 90 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 1dmlC1 ARG 90 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1dmlC1 ARG 90 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1dmlC1 TRP 91 H 0.18 0.22 0.15 -0.55 7.97 7.97 1dmlC1 TRP 91 HA -0.09 0.20 1.02 -0.75 4.62 4.99 1dmlC1 TRP 91 HB2 -0.05 0.03 -0.30 -0.04 3.23 2.87 1dmlC1 TRP 91 HB3 0.07 -0.07 -0.08 -0.04 3.23 3.12 1dmlC1 TRP 91 HD1 0.03 -0.09 -0.43 -0.04 7.22 6.67 1dmlC1 TRP 91 HE1 0.03 0.39 -0.43 -0.04 10.20 10.14 1dmlC1 TRP 91 HE3 -0.21 0.02 -0.17 -0.04 7.59 7.20 1dmlC1 TRP 91 HZ2 0.04 0.18 -0.11 -0.04 7.44 7.51 1dmlC1 TRP 91 HZ3 0.01 -0.03 -0.17 -0.04 7.13 6.89 1dmlC1 TRP 91 HH2 0.15 -0.06 -0.14 -0.04 7.19 7.09 1dmlC1 ARG 92 H -1.04 0.28 0.09 -0.55 8.46 7.23 1dmlC1 ARG 92 HA -0.04 0.10 0.85 -0.75 4.34 4.50 1dmlC1 ARG 92 HB2 -0.11 -0.06 0.05 -0.04 1.90 1.74 1dmlC1 ARG 92 HB3 -0.11 0.05 -0.08 -0.04 1.80 1.62 1dmlC1 ARG 92 HG2 -0.33 0.25 -0.11 -0.04 1.67 1.44 1dmlC1 ARG 92 HG3 -0.29 -0.04 -0.09 -0.04 1.67 1.21 1dmlC1 ARG 92 HD2 -0.11 0.04 0.01 -0.04 3.22 3.12 1dmlC1 ARG 92 HD3 -0.14 -0.11 0.09 -0.04 3.22 3.02 1dmlC1 GLY 93 H 0.02 0.06 0.12 -0.55 8.43 8.08 1dmlC1 GLY 93 HA2 0.03 -0.03 0.36 -0.51 4.01 3.87 1dmlC1 GLY 93 HA3 -0.04 0.17 0.64 -0.51 4.01 4.27 1dmlC1 PRO 94 HA 0.16 -0.02 0.41 -0.51 4.44 4.48 1dmlC1 PRO 94 HB2 0.11 0.16 0.07 -0.04 2.28 2.57 1dmlC1 PRO 94 HB3 0.07 -0.02 0.15 -0.04 2.02 2.19 1dmlC1 PRO 94 HG2 0.11 0.05 0.03 -0.04 2.03 2.17 1dmlC1 PRO 94 HG3 0.05 -0.00 0.11 -0.04 2.03 2.14 1dmlC1 PRO 94 HD2 0.04 0.10 0.25 -0.04 3.68 4.02 1dmlC1 PRO 94 HD3 0.05 0.10 0.21 -0.04 3.65 3.97 1dmlC1 THR 95 H 0.14 0.01 0.17 -0.55 8.28 8.05 1dmlC1 THR 95 HA 0.03 0.16 0.60 -0.75 4.39 4.42 1dmlC1 THR 95 HB -0.08 -0.03 0.09 -0.04 4.32 4.26 1dmlC1 THR 95 HG23 0.06 -0.02 0.09 -0.04 1.22 1.32 1dmlC1 ALA 96 H -0.07 0.76 0.35 -0.55 8.40 8.89 1dmlC1 ALA 96 HA 0.01 0.09 0.85 -0.75 4.34 4.53 1dmlC1 ALA 96 HB3 0.20 0.01 -0.11 -0.04 1.41 1.47 1dmlC1 ALA 97 H -0.50 0.09 0.16 -0.55 8.40 7.61 1dmlC1 ALA 97 HA -0.37 0.53 1.25 -0.75 4.34 5.00 1dmlC1 ALA 97 HB3 -1.29 -0.02 -0.10 -0.04 1.41 -0.03 1dmlC1 PHE 98 H 0.04 0.59 0.33 -0.55 8.34 8.76 1dmlC1 PHE 98 HA -0.04 0.21 0.86 -0.75 4.62 4.90 1dmlC1 PHE 98 HB2 -0.01 -0.06 -0.12 -0.04 3.15 2.92 1dmlC1 PHE 98 HB3 -0.00 0.12 -0.09 -0.04 3.06 3.05 1dmlC1 PHE 98 HD2 0.00 0.11 -0.38 -0.04 7.28 6.98 1dmlC1 PHE 98 HE2 0.10 0.02 -0.28 -0.04 7.38 7.17 1dmlC1 PHE 98 HZ 0.12 -0.00 -0.28 -0.04 7.32 7.12 1dmlC1 LEU 99 H 0.11 0.25 0.14 -0.55 8.37 8.33 1dmlC1 LEU 99 HA 0.04 0.15 0.74 -0.75 4.35 4.53 1dmlC1 LEU 99 HB2 0.05 0.07 0.20 -0.04 1.64 1.92 1dmlC1 LEU 99 HB3 0.03 -0.04 0.11 -0.04 1.64 1.70 1dmlC1 LEU 99 HG 0.03 -0.00 0.04 -0.04 1.64 1.66 1dmlC1 LEU 99 HD13 0.03 0.01 0.04 -0.04 0.93 0.96 1dmlC1 LEU 99 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1dmlC1 SER 100 H 0.04 0.68 0.36 -0.55 8.46 9.00 1dmlC1 SER 100 HA 0.03 0.03 0.35 -0.75 4.49 4.15 1dmlC1 SER 100 HB2 0.02 -0.19 0.11 -0.04 3.95 3.86 1dmlC1 SER 100 HB3 0.05 0.04 0.00 -0.04 3.93 3.99 1dmlC1 LEU 101 H 0.02 0.05 -0.19 -0.55 8.37 7.70 1dmlC1 LEU 101 HA -0.00 0.14 0.86 -0.75 4.35 4.59 1dmlC1 LEU 101 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 1dmlC1 LEU 101 HB3 0.01 0.02 -0.15 -0.04 1.64 1.47 1dmlC1 LEU 101 HG 0.01 -0.09 0.03 -0.04 1.64 1.55 1dmlC1 LEU 101 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 1dmlC1 LEU 101 HD23 -0.00 0.03 -0.26 -0.04 0.89 0.61 1dmlC1 VAL 102 H -0.01 0.36 0.33 -0.55 8.24 8.37 1dmlC1 VAL 102 HA 0.01 0.15 0.68 -0.75 4.13 4.21 1dmlC1 VAL 102 HB -0.01 0.01 0.17 -0.04 2.12 2.24 1dmlC1 VAL 102 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.86 1dmlC1 VAL 102 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.77 1dmlC1 ASP 103 H -0.00 0.45 0.15 -0.55 8.40 8.44 1dmlC1 ASP 103 HA 0.00 0.11 0.35 -0.75 4.63 4.34 1dmlC1 ASP 103 HB2 -0.00 -0.04 0.17 -0.04 2.71 2.79 1dmlC1 ASP 103 HB3 -0.00 0.24 -0.04 -0.04 2.70 2.86 1dmlC1 GLN 104 H 0.00 0.17 0.12 -0.55 8.47 8.21 1dmlC1 GLN 104 HA 0.00 0.07 0.33 -0.75 4.36 4.02 1dmlC1 GLN 104 HB2 -0.00 -0.06 0.13 -0.04 2.15 2.18 1dmlC1 GLN 104 HB3 0.00 0.06 -0.01 -0.04 2.02 2.03 1dmlC1 GLN 104 HG2 0.00 -0.03 0.12 -0.04 2.40 2.46 1dmlC1 GLN 104 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 1dmlC1 GLN 104 HE21 0.01 0.03 0.00 -0.04 6.97 6.96 1dmlC1 GLN 104 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 1dmlC1 LYS 105 H -0.00 0.01 -0.21 -0.55 8.42 7.67 1dmlC1 LYS 105 HA -0.00 0.24 0.85 -0.75 4.32 4.65 1dmlC1 LYS 105 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.81 1dmlC1 LYS 105 HB3 -0.01 0.02 0.09 -0.04 1.79 1.86 1dmlC1 LYS 105 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 1dmlC1 LYS 105 HG3 -0.00 0.05 -0.00 -0.04 1.46 1.47 1dmlC1 LYS 105 HD2 -0.00 -0.09 -0.42 -0.04 1.69 1.13 1dmlC1 LYS 105 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 1dmlC1 LYS 105 HE2 0.00 0.04 -0.06 -0.04 2.99 2.94 1dmlC1 LYS 105 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1dmlC1 ARG 106 H -0.01 0.42 -0.10 -0.55 8.46 8.22 1dmlC1 ARG 106 HA -0.01 0.20 1.04 -0.75 4.34 4.81 1dmlC1 ARG 106 HB2 -0.02 -0.07 0.03 -0.04 1.90 1.81 1dmlC1 ARG 106 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.77 1dmlC1 ARG 106 HG2 -0.02 0.10 -0.13 -0.04 1.67 1.58 1dmlC1 ARG 106 HG3 -0.01 -0.16 -0.38 -0.04 1.67 1.08 1dmlC1 ARG 106 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 1dmlC1 ARG 106 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.07 1dmlC1 SER 107 H -0.03 0.19 0.19 -0.55 8.46 8.27 1dmlC1 SER 107 HA -0.02 0.26 1.08 -0.75 4.49 5.05 1dmlC1 SER 107 HB2 -0.01 0.14 -0.18 -0.04 3.95 3.86 1dmlC1 SER 107 HB3 -0.02 -0.04 -0.03 -0.04 3.93 3.80 1dmlC1 LEU 108 H -0.03 0.90 0.35 -0.55 8.37 9.04 1dmlC1 LEU 108 HA -0.11 0.05 0.42 -0.75 4.35 3.95 1dmlC1 LEU 108 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 1dmlC1 LEU 108 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.54 1dmlC1 LEU 108 HG -0.05 0.08 0.02 -0.04 1.64 1.65 1dmlC1 LEU 108 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1dmlC1 LEU 108 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 1dmlC1 LEU 109 H -0.06 0.10 -0.46 -0.55 8.37 7.40 1dmlC1 LEU 109 HA -0.20 0.19 0.74 -0.75 4.35 4.33 1dmlC1 LEU 109 HB2 -0.03 0.04 -0.13 -0.04 1.64 1.48 1dmlC1 LEU 109 HB3 -0.20 0.04 -0.03 -0.04 1.64 1.41 1dmlC1 LEU 109 HG 0.06 -0.09 -0.19 -0.04 1.64 1.38 1dmlC1 LEU 109 HD13 0.23 0.08 -0.19 -0.04 0.93 1.01 1dmlC1 LEU 109 HD23 0.20 0.03 -0.21 -0.04 0.89 0.87 1dmlC1 SER 110 H -0.14 0.51 -0.33 -0.55 8.46 7.95 1dmlC1 SER 110 HA -0.06 0.10 0.44 -0.75 4.49 4.22 1dmlC1 SER 110 HB2 -0.04 0.14 0.12 -0.04 3.95 4.13 1dmlC1 SER 110 HB3 0.01 0.02 0.03 -0.04 3.93 3.96 1dmlC1 VAL 111 H -0.39 0.15 -0.32 -0.55 8.24 7.13 1dmlC1 VAL 111 HA -0.29 0.04 0.24 -0.75 4.13 3.37 1dmlC1 VAL 111 HB -1.03 0.06 -0.19 -0.04 2.12 0.91 1dmlC1 VAL 111 HG13 -0.78 -0.00 -0.07 -0.04 0.97 0.08 1dmlC1 VAL 111 HG23 -0.66 0.00 -0.05 -0.04 0.95 0.20 1dmlC1 PHE 112 H -0.72 0.06 -0.46 -0.55 8.34 6.67 1dmlC1 PHE 112 HA -0.10 0.09 0.23 -0.75 4.62 4.09 1dmlC1 PHE 112 HB2 -0.93 0.11 -0.09 -0.04 3.15 2.20 1dmlC1 PHE 112 HB3 -0.40 0.04 -0.04 -0.04 3.06 2.63 1dmlC1 PHE 112 HD2 -0.37 0.05 -0.14 -0.04 7.28 6.78 1dmlC1 PHE 112 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 1dmlC1 PHE 112 HZ 0.06 -0.03 -0.11 -0.04 7.32 7.20 1dmlC1 ARG 113 H -0.05 0.21 -0.93 -0.55 8.46 7.13 1dmlC1 ARG 113 HA 0.05 0.04 0.33 -0.75 4.34 4.00 1dmlC1 ARG 113 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.92 1dmlC1 ARG 113 HB3 0.03 0.12 0.09 -0.04 1.80 2.00 1dmlC1 ARG 113 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.58 1dmlC1 ARG 113 HG3 0.03 -0.11 -0.14 -0.04 1.67 1.41 1dmlC1 ARG 113 HD2 0.04 0.03 -0.08 -0.04 3.22 3.18 1dmlC1 ARG 113 HD3 0.02 0.03 -0.07 -0.04 3.22 3.16 1dmlC1 ALA 114 H 0.08 0.13 0.12 -0.55 8.40 8.18 1dmlC1 ALA 114 HA 0.08 0.13 0.35 -0.75 4.34 4.15 1dmlC1 ALA 114 HB3 0.05 -0.01 0.10 -0.04 1.41 1.50 1dmlC1 ASN 115 H 0.04 0.04 -0.08 -0.55 8.53 7.97 1dmlC1 ASN 115 HA 0.05 0.31 0.94 -0.75 4.76 5.31 1dmlC1 ASN 115 HB2 0.02 -0.03 0.03 -0.04 2.88 2.86 1dmlC1 ASN 115 HB3 0.02 -0.02 0.15 -0.04 2.79 2.90 1dmlC1 ASN 115 HD21 0.03 0.03 -0.09 -0.04 7.03 6.95 1dmlC1 ASN 115 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 1dmlC1 GLN 116 H 0.05 0.39 -0.21 -0.55 8.47 8.16 1dmlC1 GLN 116 HA -0.06 0.04 0.43 -0.75 4.36 4.02 1dmlC1 GLN 116 HB2 0.01 -0.08 0.03 -0.04 2.15 2.07 1dmlC1 GLN 116 HB3 0.10 0.20 0.00 -0.04 2.02 2.28 1dmlC1 GLN 116 HG2 -0.23 -0.02 -0.02 -0.04 2.40 2.08 1dmlC1 GLN 116 HG3 -0.09 -0.04 0.06 -0.04 2.39 2.28 1dmlC1 GLN 116 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.93 1dmlC1 GLN 116 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.60 1dmlC1 TYR 117 H 0.15 0.25 -0.34 -0.55 8.29 7.80 1dmlC1 TYR 117 HA -0.01 0.17 0.85 -0.75 4.56 4.81 1dmlC1 TYR 117 HB2 -0.02 0.20 0.08 -0.04 3.06 3.27 1dmlC1 TYR 117 HB3 -0.01 -0.15 0.06 -0.04 2.98 2.85 1dmlC1 TYR 117 HD2 -0.05 0.02 -0.16 -0.04 7.15 6.92 1dmlC1 TYR 117 HE2 -0.09 -0.02 -0.17 -0.04 6.85 6.52 1dmlC1 PRO 118 HA 0.05 0.11 0.37 -0.51 4.44 4.46 1dmlC1 PRO 118 HB2 0.02 0.01 -0.00 -0.04 2.28 2.26 1dmlC1 PRO 118 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1dmlC1 PRO 118 HG2 0.00 -0.16 0.06 -0.04 2.03 1.90 1dmlC1 PRO 118 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 1dmlC1 PRO 118 HD2 -0.09 0.18 0.08 -0.04 3.68 3.80 1dmlC1 PRO 118 HD3 -0.04 0.31 -0.16 -0.04 3.65 3.73 1dmlC1 ASP 119 H 0.06 0.10 -0.16 -0.55 8.40 7.85 1dmlC1 ASP 119 HA 0.06 0.24 0.66 -0.75 4.63 4.83 1dmlC1 ASP 119 HB2 0.07 -0.00 0.02 -0.04 2.71 2.75 1dmlC1 ASP 119 HB3 0.06 -0.21 0.20 -0.04 2.70 2.70 1dmlC1 LEU 120 H 0.12 0.55 -0.58 -0.55 8.37 7.91 1dmlC1 LEU 120 HA 0.11 -0.08 0.34 -0.75 4.35 3.97 1dmlC1 LEU 120 HB2 0.14 0.10 0.10 -0.04 1.64 1.95 1dmlC1 LEU 120 HB3 0.09 0.05 0.06 -0.04 1.64 1.80 1dmlC1 LEU 120 HG 0.06 -0.05 -0.38 -0.04 1.64 1.23 1dmlC1 LEU 120 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 1dmlC1 LEU 120 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 1dmlC1 ARG 121 H 0.12 0.62 0.52 -0.55 8.46 9.17 1dmlC1 ARG 121 HA 0.07 0.18 1.03 -0.75 4.34 4.86 1dmlC1 ARG 121 HB2 0.07 0.01 -0.18 -0.04 1.90 1.75 1dmlC1 ARG 121 HB3 0.12 0.01 -0.29 -0.04 1.80 1.60 1dmlC1 ARG 121 HG2 0.03 -0.00 -0.41 -0.04 1.67 1.24 1dmlC1 ARG 121 HG3 0.02 -0.09 -0.02 -0.04 1.67 1.54 1dmlC1 ARG 121 HD2 -0.02 -0.12 -0.05 -0.04 3.22 2.98 1dmlC1 ARG 121 HD3 0.03 0.01 -0.08 -0.04 3.22 3.13 1dmlC1 ARG 122 H 0.20 0.53 0.37 -0.55 8.46 9.01 1dmlC1 ARG 122 HA 0.13 0.27 0.97 -0.75 4.34 4.96 1dmlC1 ARG 122 HB2 -0.01 -0.00 -0.26 -0.04 1.90 1.59 1dmlC1 ARG 122 HB3 0.25 -0.05 -0.02 -0.04 1.80 1.94 1dmlC1 ARG 122 HG2 0.23 0.00 -0.24 -0.04 1.67 1.62 1dmlC1 ARG 122 HG3 0.00 0.03 0.01 -0.04 1.67 1.68 1dmlC1 ARG 122 HD2 -0.36 -0.05 -0.16 -0.04 3.22 2.61 1dmlC1 ARG 122 HD3 -1.02 0.08 -0.16 -0.04 3.22 2.08 1dmlC1 VAL 123 H 0.20 0.62 0.36 -0.55 8.24 8.87 1dmlC1 VAL 123 HA 0.13 0.26 1.05 -0.75 4.13 4.82 1dmlC1 VAL 123 HB 0.24 -0.06 0.13 -0.04 2.12 2.38 1dmlC1 VAL 123 HG13 0.07 0.00 -0.15 -0.04 0.97 0.84 1dmlC1 VAL 123 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 1dmlC1 GLU 124 H 0.17 0.79 0.41 -0.55 8.60 9.42 1dmlC1 GLU 124 HA 0.18 0.26 1.22 -0.75 4.29 5.20 1dmlC1 GLU 124 HB2 0.47 -0.07 -0.08 -0.04 2.09 2.38 1dmlC1 GLU 124 HB3 0.45 -0.05 0.12 -0.04 1.99 2.48 1dmlC1 GLU 124 HG2 0.13 0.06 -0.19 -0.04 2.34 2.30 1dmlC1 GLU 124 HG3 0.13 0.03 0.05 -0.04 2.34 2.51 1dmlC1 LEU 125 H 0.08 0.77 0.45 -0.55 8.37 9.13 1dmlC1 LEU 125 HA -0.01 0.23 1.10 -0.75 4.35 4.91 1dmlC1 LEU 125 HB2 0.01 -0.06 0.11 -0.04 1.64 1.66 1dmlC1 LEU 125 HB3 -0.03 0.00 -0.06 -0.04 1.64 1.52 1dmlC1 LEU 125 HG 0.12 -0.02 -0.19 -0.04 1.64 1.51 1dmlC1 LEU 125 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.82 1dmlC1 LEU 125 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.77 1dmlC1 ALA 126 H -0.04 0.44 0.30 -0.55 8.40 8.55 1dmlC1 ALA 126 HA -0.04 0.40 1.07 -0.75 4.34 5.01 1dmlC1 ALA 126 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.38 1dmlC1 ILE 127 H -0.09 0.69 0.28 -0.55 8.25 8.57 1dmlC1 ILE 127 HA -0.00 0.43 1.15 -0.75 4.18 5.00 1dmlC1 ILE 127 HB -0.21 -0.04 0.12 -0.04 1.89 1.72 1dmlC1 ILE 127 HG12 0.38 -0.02 -0.17 -0.04 1.49 1.64 1dmlC1 ILE 127 HG13 0.02 0.03 -0.19 -0.04 1.21 1.03 1dmlC1 ILE 127 HG23 0.10 -0.01 -0.25 -0.04 0.93 0.73 1dmlC1 ILE 127 HD13 0.05 -0.06 -0.39 -0.04 0.88 0.44 1dmlC1 THR 128 H 0.01 0.54 0.35 -0.55 8.28 8.63 1dmlC1 THR 128 HA -0.06 0.20 1.04 -0.75 4.39 4.82 1dmlC1 THR 128 HB -0.01 -0.02 0.07 -0.04 4.32 4.31 1dmlC1 THR 128 HG23 -0.03 0.00 -0.09 -0.04 1.22 1.06 1dmlC1 GLY 129 H -0.02 0.14 0.20 -0.55 8.43 8.19 1dmlC1 GLY 129 HA2 0.02 0.03 0.32 -0.51 4.01 3.86 1dmlC1 GLY 129 HA3 0.04 0.22 0.78 -0.51 4.01 4.54 1dmlC1 GLN 130 H 0.07 0.26 0.04 -0.55 8.47 8.30 1dmlC1 GLN 130 HA 0.00 0.19 0.83 -0.75 4.36 4.63 1dmlC1 GLN 130 HB2 0.06 -0.02 0.02 -0.04 2.15 2.17 1dmlC1 GLN 130 HB3 0.03 0.10 0.04 -0.04 2.02 2.14 1dmlC1 GLN 130 HG2 -0.01 0.10 -0.01 -0.04 2.40 2.44 1dmlC1 GLN 130 HG3 0.01 -0.08 -0.29 -0.04 2.39 1.98 1dmlC1 GLN 130 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1dmlC1 GLN 130 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1dmlC1 ALA 131 H 0.00 0.18 0.12 -0.55 8.40 8.16 1dmlC1 ALA 131 HA -0.05 -0.07 0.43 -0.75 4.34 3.89 1dmlC1 ALA 131 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 1dmlC1 PRO 132 HA -0.17 -0.01 0.40 -0.51 4.44 4.15 1dmlC1 PRO 132 HB2 -0.36 -0.08 0.32 -0.04 2.28 2.12 1dmlC1 PRO 132 HB3 -0.22 0.10 0.19 -0.04 2.02 2.05 1dmlC1 PRO 132 HG2 -1.54 0.04 0.01 -0.04 2.03 0.50 1dmlC1 PRO 132 HG3 -0.40 0.06 0.11 -0.04 2.03 1.75 1dmlC1 PRO 132 HD2 -0.33 0.10 0.38 -0.04 3.68 3.80 1dmlC1 PRO 132 HD3 -0.18 0.09 0.03 -0.04 3.65 3.56 1dmlC1 PHE 133 H -0.03 0.78 0.19 -0.55 8.34 8.72 1dmlC1 PHE 133 HA 0.02 0.25 1.09 -0.75 4.62 5.22 1dmlC1 PHE 133 HB2 0.01 0.02 0.14 -0.04 3.15 3.28 1dmlC1 PHE 133 HB3 0.01 -0.02 0.20 -0.04 3.06 3.22 1dmlC1 PHE 133 HD2 0.01 0.04 -0.02 -0.04 7.28 7.28 1dmlC1 PHE 133 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1dmlC1 PHE 133 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1dmlC1 ARG 134 H 0.05 -0.01 -0.27 -0.55 8.46 7.67 1dmlC1 ARG 134 HA 0.09 0.23 0.67 -0.75 4.34 4.57 1dmlC1 ARG 134 HB2 0.09 -0.10 -0.12 -0.04 1.90 1.73 1dmlC1 ARG 134 HB3 0.10 0.09 -0.15 -0.04 1.80 1.80 1dmlC1 ARG 134 HG2 0.01 0.12 -0.86 -0.04 1.67 0.90 1dmlC1 ARG 134 HG3 0.03 -0.22 -0.71 -0.04 1.67 0.74 1dmlC1 ARG 134 HD2 -0.01 0.08 -0.24 -0.04 3.22 3.00 1dmlC1 ARG 134 HD3 -0.02 -0.00 -0.18 -0.04 3.22 2.97 1dmlC1 THR 135 H 0.09 0.55 0.39 -0.55 8.28 8.76 1dmlC1 THR 135 HA 0.20 0.21 1.12 -0.75 4.39 5.16 1dmlC1 THR 135 HB 0.05 -0.05 0.08 -0.04 4.32 4.36 1dmlC1 THR 135 HG23 0.03 -0.01 -0.20 -0.04 1.22 1.01 1dmlC1 LEU 136 H 0.08 0.90 0.39 -0.55 8.37 9.20 1dmlC1 LEU 136 HA -0.11 0.30 0.99 -0.75 4.35 4.77 1dmlC1 LEU 136 HB2 -1.11 -0.04 -0.07 -0.04 1.64 0.39 1dmlC1 LEU 136 HB3 -0.44 0.02 0.17 -0.04 1.64 1.35 1dmlC1 LEU 136 HG -0.64 -0.02 -0.15 -0.04 1.64 0.79 1dmlC1 LEU 136 HD13 -0.19 -0.01 -0.33 -0.04 0.93 0.37 1dmlC1 LEU 136 HD23 -0.67 -0.00 -0.18 -0.04 0.89 -0.00 1dmlC1 VAL 137 H -0.07 0.72 0.38 -0.55 8.24 8.72 1dmlC1 VAL 137 HA -0.07 0.23 1.15 -0.75 4.13 4.68 1dmlC1 VAL 137 HB -0.04 -0.01 0.18 -0.04 2.12 2.21 1dmlC1 VAL 137 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 1dmlC1 VAL 137 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.72 1dmlC1 GLN 138 H -0.10 0.94 0.40 -0.55 8.47 9.16 1dmlC1 GLN 138 HA -0.08 0.32 1.17 -0.75 4.36 5.03 1dmlC1 GLN 138 HB2 -0.11 -0.03 0.04 -0.04 2.15 2.00 1dmlC1 GLN 138 HB3 -0.12 -0.08 0.21 -0.04 2.02 1.98 1dmlC1 GLN 138 HG2 -0.17 -0.04 -0.31 -0.04 2.40 1.84 1dmlC1 GLN 138 HG3 -0.10 0.08 -0.01 -0.04 2.39 2.32 1dmlC1 GLN 138 HE21 -0.22 0.01 0.04 -0.04 6.97 6.75 1dmlC1 GLN 138 HE22 -0.18 -0.07 -0.07 -0.04 7.69 7.33 1dmlC1 ARG 139 H -0.11 0.63 0.42 -0.55 8.46 8.86 1dmlC1 ARG 139 HA -0.36 0.22 1.17 -0.75 4.34 4.62 1dmlC1 ARG 139 HB2 -0.32 -0.05 0.14 -0.04 1.90 1.63 1dmlC1 ARG 139 HB3 -1.06 0.04 0.08 -0.04 1.80 0.82 1dmlC1 ARG 139 HG2 -0.24 0.03 -0.06 -0.04 1.67 1.36 1dmlC1 ARG 139 HG3 -0.13 0.01 -0.22 -0.04 1.67 1.29 1dmlC1 ARG 139 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1dmlC1 ARG 139 HD3 -0.23 0.02 0.04 -0.04 3.22 3.02 1dmlC1 ILE 140 H -0.51 0.52 0.42 -0.55 8.25 8.14 1dmlC1 ILE 140 HA -0.16 0.25 1.12 -0.75 4.18 4.63 1dmlC1 ILE 140 HB -0.26 -0.02 0.04 -0.04 1.89 1.60 1dmlC1 ILE 140 HG12 -0.36 0.02 -0.11 -0.04 1.49 1.00 1dmlC1 ILE 140 HG13 -0.28 -0.05 -0.37 -0.04 1.21 0.47 1dmlC1 ILE 140 HG23 -0.43 -0.00 -0.11 -0.04 0.93 0.34 1dmlC1 ILE 140 HD13 -0.42 -0.02 -0.14 -0.04 0.88 0.26 1dmlC1 TRP 141 H 0.20 0.78 0.39 -0.55 7.97 8.79 1dmlC1 TRP 141 HA -0.00 0.14 0.79 -0.75 4.62 4.79 1dmlC1 TRP 141 HB2 -0.01 -0.08 0.07 -0.04 3.23 3.17 1dmlC1 TRP 141 HB3 0.00 0.07 -0.10 -0.04 3.23 3.17 1dmlC1 TRP 141 HD1 0.00 -0.07 -0.10 -0.04 7.22 7.01 1dmlC1 TRP 141 HE1 -0.00 -0.23 -0.05 -0.04 10.20 9.88 1dmlC1 TRP 141 HE3 -0.02 0.02 -0.43 -0.04 7.59 7.12 1dmlC1 TRP 141 HZ2 -0.01 -0.32 0.01 -0.04 7.44 7.08 1dmlC1 TRP 141 HZ3 -0.01 -0.00 -0.16 -0.04 7.13 6.92 1dmlC1 TRP 141 HH2 -0.01 0.03 -0.08 -0.04 7.19 7.09 1dmlC1 THR 142 H 0.19 0.15 0.05 -0.55 8.28 8.12 1dmlC1 THR 142 HA 0.13 0.18 0.92 -0.75 4.39 4.87 1dmlC1 THR 142 HB 0.10 -0.02 -0.05 -0.04 4.32 4.30 1dmlC1 THR 142 HG23 0.16 0.00 -0.30 -0.04 1.22 1.04 1dmlC1 THR 143 H 0.08 0.53 0.18 -0.55 8.28 8.52 1dmlC1 THR 143 HA 0.06 0.11 0.57 -0.75 4.39 4.37 1dmlC1 THR 143 HB 0.04 -0.03 0.20 -0.04 4.32 4.49 1dmlC1 THR 143 HG23 0.05 0.07 -0.00 -0.04 1.22 1.29 1dmlC1 THR 144 H 0.08 0.58 -0.34 -0.55 8.28 8.05 1dmlC1 THR 144 HA 0.04 0.11 0.54 -0.75 4.39 4.33 1dmlC1 THR 144 HB 0.06 -0.04 0.01 -0.04 4.32 4.31 1dmlC1 THR 144 HG23 0.03 0.00 0.10 -0.04 1.22 1.31 1dmlC1 SER 145 H 0.05 0.36 0.16 -0.55 8.46 8.49 1dmlC1 SER 145 HA 0.05 0.04 0.30 -0.75 4.49 4.13 1dmlC1 SER 145 HB2 0.13 -0.08 0.07 -0.04 3.95 4.02 1dmlC1 SER 145 HB3 0.12 0.26 0.12 -0.04 3.93 4.39 1dmlC1 ASP 146 H 0.02 0.21 0.12 -0.55 8.40 8.19 1dmlC1 ASP 146 HA -0.04 0.18 0.86 -0.75 4.63 4.88 1dmlC1 ASP 146 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.62 1dmlC1 ASP 146 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.66 1dmlC1 GLY 147 H -0.11 0.12 0.09 -0.55 8.43 7.98 1dmlC1 GLY 147 HA2 -0.20 0.04 0.29 -0.51 4.01 3.63 1dmlC1 GLY 147 HA3 -0.16 0.02 0.33 -0.51 4.01 3.69 1dmlC1 GLU 148 H -0.24 0.20 0.10 -0.55 8.60 8.11 1dmlC1 GLU 148 HA -0.96 0.13 0.77 -0.75 4.29 3.47 1dmlC1 GLU 148 HB2 -0.40 0.02 -0.06 -0.04 2.09 1.62 1dmlC1 GLU 148 HB3 -1.36 0.07 -0.07 -0.04 1.99 0.59 1dmlC1 GLU 148 HG2 -0.29 0.05 -0.08 -0.04 2.34 1.98 1dmlC1 GLU 148 HG3 -0.38 -0.08 -0.23 -0.04 2.34 1.61 1dmlC1 ALA 149 H 0.23 0.15 0.05 -0.55 8.40 8.28 1dmlC1 ALA 149 HA 0.07 0.28 0.90 -0.75 4.34 4.84 1dmlC1 ALA 149 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 1dmlC1 VAL 150 H 0.73 0.07 -0.01 -0.55 8.24 8.48 1dmlC1 VAL 150 HA 0.25 0.05 0.34 -0.75 4.13 4.01 1dmlC1 VAL 150 HB 0.10 0.24 0.16 -0.04 2.12 2.59 1dmlC1 VAL 150 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 1dmlC1 VAL 150 HG23 0.16 -0.02 -0.25 -0.04 0.95 0.81 1dmlC1 GLU 151 H 0.15 0.26 -1.03 -0.55 8.60 7.42 1dmlC1 GLU 151 HA 0.03 0.19 0.65 -0.75 4.29 4.41 1dmlC1 GLU 151 HB2 0.07 -0.17 0.18 -0.04 2.09 2.13 1dmlC1 GLU 151 HB3 0.04 0.04 0.08 -0.04 1.99 2.10 1dmlC1 GLU 151 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1dmlC1 GLU 151 HG3 0.03 0.02 -0.08 -0.04 2.34 2.28 1dmlC1 LEU 152 H 0.08 0.09 0.05 -0.55 8.37 8.04 1dmlC1 LEU 152 HA 0.06 0.01 0.38 -0.75 4.35 4.05 1dmlC1 LEU 152 HB2 0.09 0.02 0.06 -0.04 1.64 1.77 1dmlC1 LEU 152 HB3 0.09 -0.03 0.08 -0.04 1.64 1.74 1dmlC1 LEU 152 HG 0.29 0.08 -0.01 -0.04 1.64 1.96 1dmlC1 LEU 152 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 1dmlC1 LEU 152 HD23 0.36 0.00 -0.48 -0.04 0.89 0.73 1dmlC1 ALA 153 H 0.25 0.11 0.15 -0.55 8.40 8.36 1dmlC1 ALA 153 HA 0.05 0.12 0.79 -0.75 4.34 4.54 1dmlC1 ALA 153 HB3 0.21 -0.00 0.01 -0.04 1.41 1.58 1dmlC1 SER 154 H -0.05 0.17 0.23 -0.55 8.46 8.27 1dmlC1 SER 154 HA -0.41 0.55 0.52 -0.75 4.49 4.39 1dmlC1 SER 154 HB2 -0.39 -0.27 0.22 -0.04 3.95 3.47 1dmlC1 SER 154 HB3 -0.48 0.38 0.48 -0.04 3.93 4.26 1dmlC1 GLU 155 H -0.29 0.40 0.17 -0.55 8.60 8.33 1dmlC1 GLU 155 HA -0.07 0.04 0.46 -0.75 4.29 3.97 1dmlC1 GLU 155 HB2 0.01 0.03 -0.29 -0.04 2.09 1.80 1dmlC1 GLU 155 HB3 -0.06 -0.03 -0.02 -0.04 1.99 1.83 1dmlC1 GLU 155 HG2 0.01 0.04 0.13 -0.04 2.34 2.48 1dmlC1 GLU 155 HG3 0.19 -0.01 -0.01 -0.04 2.34 2.47 1dmlC1 THR 156 H -0.10 0.23 0.20 -0.55 8.28 8.06 1dmlC1 THR 156 HA -0.18 0.37 1.08 -0.75 4.39 4.91 1dmlC1 THR 156 HB -0.18 0.07 0.15 -0.04 4.32 4.31 1dmlC1 THR 156 HG23 -0.15 -0.02 -0.15 -0.04 1.22 0.85 1dmlC1 LEU 157 H -0.12 0.72 0.41 -0.55 8.37 8.83 1dmlC1 LEU 157 HA -0.06 0.14 0.95 -0.75 4.35 4.62 1dmlC1 LEU 157 HB2 -0.10 -0.01 0.09 -0.04 1.64 1.58 1dmlC1 LEU 157 HB3 -0.07 0.05 -0.01 -0.04 1.64 1.57 1dmlC1 LEU 157 HG -0.05 0.03 -0.05 -0.04 1.64 1.52 1dmlC1 LEU 157 HD13 -0.08 0.00 -0.50 -0.04 0.93 0.31 1dmlC1 LEU 157 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.59 1dmlC1 MET 158 H -0.04 0.22 0.24 -0.55 8.47 8.35 1dmlC1 MET 158 HA -0.05 0.38 1.19 -0.75 4.52 5.29 1dmlC1 MET 158 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 1dmlC1 MET 158 HB3 -0.01 0.02 0.05 -0.04 2.03 2.05 1dmlC1 MET 158 HG2 -0.04 0.04 -0.04 -0.04 2.63 2.55 1dmlC1 MET 158 HG3 -0.05 -0.10 -0.41 -0.04 2.56 1.96 1dmlC1 MET 158 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 1dmlC1 LYS 159 H -0.02 0.66 0.40 -0.55 8.42 8.91 1dmlC1 LYS 159 HA 0.05 0.11 0.78 -0.75 4.32 4.51 1dmlC1 LYS 159 HB2 -0.01 -0.01 -0.26 -0.04 1.87 1.55 1dmlC1 LYS 159 HB3 -0.01 -0.09 -0.03 -0.04 1.79 1.62 1dmlC1 LYS 159 HG2 0.15 0.05 -0.02 -0.04 1.46 1.59 1dmlC1 LYS 159 HG3 0.21 0.22 0.04 -0.04 1.46 1.89 1dmlC1 LYS 159 HD2 0.06 -0.06 0.26 -0.04 1.69 1.91 1dmlC1 LYS 159 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.65 1dmlC1 LYS 159 HE2 0.07 0.09 0.08 -0.04 2.99 3.18 1dmlC1 LYS 159 HE3 0.08 -0.02 0.14 -0.04 2.99 3.15 1dmlC1 ARG 160 H 0.12 0.16 0.24 -0.55 8.46 8.42 1dmlC1 ARG 160 HA 0.18 0.11 0.82 -0.75 4.34 4.70 1dmlC1 ARG 160 HB2 0.09 0.00 0.20 -0.04 1.90 2.16 1dmlC1 ARG 160 HB3 0.11 0.08 0.12 -0.04 1.80 2.07 1dmlC1 ARG 160 HG2 0.08 -0.09 0.03 -0.04 1.67 1.64 1dmlC1 ARG 160 HG3 0.08 -0.00 0.05 -0.04 1.67 1.75 1dmlC1 ARG 160 HD2 0.11 0.01 -0.01 -0.04 3.22 3.28 1dmlC1 ARG 160 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.17 1dmlC1 GLU 161 H 0.12 0.41 0.20 -0.55 8.60 8.79 1dmlC1 GLU 161 HA -0.69 0.14 0.42 -0.75 4.29 3.40 1dmlC1 GLU 161 HB2 -0.52 -0.12 0.20 -0.04 2.09 1.61 1dmlC1 GLU 161 HB3 -0.35 0.01 0.00 -0.04 1.99 1.62 1dmlC1 GLU 161 HG2 -0.03 0.14 -0.03 -0.04 2.34 2.39 1dmlC1 GLU 161 HG3 -0.11 -0.16 -0.08 -0.04 2.34 1.94 1dmlC1 LEU 162 H -0.23 0.05 0.21 -0.55 8.37 7.86 1dmlC1 LEU 162 HA -0.02 0.35 1.13 -0.75 4.35 5.05 1dmlC1 LEU 162 HB2 -0.07 -0.05 0.03 -0.04 1.64 1.51 1dmlC1 LEU 162 HB3 0.07 0.16 0.09 -0.04 1.64 1.92 1dmlC1 LEU 162 HG -0.07 0.04 -0.17 -0.04 1.64 1.40 1dmlC1 LEU 162 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1dmlC1 LEU 162 HD23 0.02 0.02 0.08 -0.04 0.89 0.98 1dmlC1 THR 163 H -0.09 0.13 -0.01 -0.55 8.28 7.76 1dmlC1 THR 163 HA -0.17 -0.02 0.48 -0.75 4.39 3.92 1dmlC1 THR 163 HB -0.11 -0.06 0.09 -0.04 4.32 4.20 1dmlC1 THR 163 HG23 -0.12 0.01 -0.04 -0.04 1.22 1.03 1dmlC1 SER 164 H 0.03 1.48 -0.14 -0.55 8.46 9.28 1dmlC1 SER 164 HA -0.04 0.03 0.53 -0.75 4.49 4.26 1dmlC1 SER 164 HB2 -0.03 0.04 -0.17 -0.04 3.95 3.75 1dmlC1 SER 164 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 1dmlC1 PHE 165 H -0.22 0.30 0.13 -0.55 8.34 8.00 1dmlC1 PHE 165 HA -0.03 0.11 0.55 -0.75 4.62 4.50 1dmlC1 PHE 165 HB2 -0.03 0.03 0.01 -0.04 3.15 3.12 1dmlC1 PHE 165 HB3 -0.05 0.04 -0.36 -0.04 3.06 2.64 1dmlC1 PHE 165 HD2 -0.05 -0.00 -0.35 -0.04 7.28 6.83 1dmlC1 PHE 165 HE2 -0.05 0.04 -0.22 -0.04 7.38 7.12 1dmlC1 PHE 165 HZ -0.05 0.00 -0.22 -0.04 7.32 7.02 1dmlC1 VAL 166 H 0.12 0.27 0.13 -0.55 8.24 8.20 1dmlC1 VAL 166 HA -0.25 0.18 0.89 -0.75 4.13 4.20 1dmlC1 VAL 166 HB -0.09 -0.01 -0.18 -0.04 2.12 1.81 1dmlC1 VAL 166 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.81 1dmlC1 VAL 166 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.78 1dmlC1 VAL 167 H -0.03 0.28 0.06 -0.55 8.24 8.00 1dmlC1 VAL 167 HA -0.02 0.15 0.71 -0.75 4.13 4.22 1dmlC1 VAL 167 HB 0.08 -0.02 -0.10 -0.04 2.12 2.04 1dmlC1 VAL 167 HG13 -0.15 0.04 -0.12 -0.04 0.97 0.70 1dmlC1 VAL 167 HG23 0.30 0.03 -0.40 -0.04 0.95 0.84 1dmlC1 LEU 168 H -0.06 0.19 0.07 -0.55 8.37 8.03 1dmlC1 LEU 168 HA -0.04 0.10 0.71 -0.75 4.35 4.36 1dmlC1 LEU 168 HB2 -0.02 0.00 0.11 -0.04 1.64 1.69 1dmlC1 LEU 168 HB3 -0.03 0.05 -0.02 -0.04 1.64 1.60 1dmlC1 LEU 168 HG -0.03 -0.08 -0.11 -0.04 1.64 1.38 1dmlC1 LEU 168 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 1dmlC1 LEU 168 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.77 1dmlC1 VAL 169 H -0.07 0.19 0.11 -0.55 8.24 7.93 1dmlC1 VAL 169 HA -0.16 0.21 0.86 -0.75 4.13 4.29 1dmlC1 VAL 169 HB -0.05 -0.05 -0.24 -0.04 2.12 1.74 1dmlC1 VAL 169 HG13 -0.12 0.03 -0.14 -0.04 0.97 0.70 1dmlC1 VAL 169 HG23 -0.46 0.03 -0.05 -0.04 0.95 0.43 1dmlC1 PRO 170 HA -0.27 0.07 0.52 -0.51 4.44 4.24 1dmlC1 PRO 170 HB2 -0.39 0.08 -0.05 -0.04 2.28 1.87 1dmlC1 PRO 170 HB3 -0.37 0.00 0.02 -0.04 2.02 1.63 1dmlC1 PRO 170 HG2 -0.52 0.03 -0.02 -0.04 2.03 1.48 1dmlC1 PRO 170 HG3 -0.51 0.03 -0.05 -0.04 2.03 1.46 1dmlC1 PRO 170 HD2 -1.44 0.08 0.14 -0.04 3.68 2.42 1dmlC1 PRO 170 HD3 -0.52 0.13 0.02 -0.04 3.65 3.24 1dmlC1 GLN 171 H -0.28 0.25 0.19 -0.55 8.47 8.09 1dmlC1 GLN 171 HA -0.10 0.12 0.49 -0.75 4.36 4.12 1dmlC1 GLN 171 HB2 -0.06 -0.13 0.12 -0.04 2.15 2.04 1dmlC1 GLN 171 HB3 -0.10 0.14 -0.19 -0.04 2.02 1.83 1dmlC1 GLN 171 HG2 -0.11 0.01 -0.09 -0.04 2.40 2.16 1dmlC1 GLN 171 HG3 -0.07 -0.01 -0.27 -0.04 2.39 2.00 1dmlC1 GLN 171 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.82 1dmlC1 GLN 171 HE22 -0.07 0.02 -0.05 -0.04 7.69 7.55 1dmlC1 GLY 172 H -0.01 0.07 0.08 -0.55 8.43 8.03 1dmlC1 GLY 172 HA2 0.05 -0.02 0.36 -0.51 4.01 3.89 1dmlC1 GLY 172 HA3 0.09 0.11 0.44 -0.51 4.01 4.13 1dmlC1 THR 173 H 0.08 0.09 0.12 -0.55 8.28 8.02 1dmlC1 THR 173 HA 0.06 0.22 0.74 -0.75 4.39 4.65 1dmlC1 THR 173 HB 0.00 -0.04 0.06 -0.04 4.32 4.31 1dmlC1 THR 173 HG23 -0.03 0.06 -0.08 -0.04 1.22 1.13 1dmlC1 PRO 174 HA -1.10 0.01 0.41 -0.51 4.44 3.25 1dmlC1 PRO 174 HB2 -0.46 0.08 -0.01 -0.04 2.28 1.85 1dmlC1 PRO 174 HB3 -1.25 0.01 -0.08 -0.04 2.02 0.67 1dmlC1 PRO 174 HG2 -0.18 0.00 -0.02 -0.04 2.03 1.79 1dmlC1 PRO 174 HG3 -0.18 0.04 0.00 -0.04 2.03 1.85 1dmlC1 PRO 174 HD2 -0.08 0.04 0.17 -0.04 3.68 3.78 1dmlC1 PRO 174 HD3 -0.05 0.21 0.14 -0.04 3.65 3.91 1dmlC1 ASP 175 H -0.28 0.34 0.49 -0.55 8.40 8.40 1dmlC1 ASP 175 HA -0.07 0.07 0.57 -0.75 4.63 4.45 1dmlC1 ASP 175 HB2 -0.07 0.02 0.19 -0.04 2.71 2.80 1dmlC1 ASP 175 HB3 -0.04 0.02 0.15 -0.04 2.70 2.79 1dmlC1 VAL 176 H -0.09 0.22 0.10 -0.55 8.24 7.92 1dmlC1 VAL 176 HA 0.01 0.34 0.77 -0.75 4.13 4.50 1dmlC1 VAL 176 HB 0.11 -0.14 -0.02 -0.04 2.12 2.03 1dmlC1 VAL 176 HG13 0.08 0.02 -0.18 -0.04 0.97 0.85 1dmlC1 VAL 176 HG23 0.09 0.04 -0.14 -0.04 0.95 0.90 1dmlC1 GLN 177 H 0.03 0.42 0.26 -0.55 8.47 8.64 1dmlC1 GLN 177 HA 0.04 0.46 1.03 -0.75 4.36 5.14 1dmlC1 GLN 177 HB2 -0.00 -0.16 0.12 -0.04 2.15 2.08 1dmlC1 GLN 177 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.96 1dmlC1 GLN 177 HG2 -0.08 0.09 -0.05 -0.04 2.40 2.32 1dmlC1 GLN 177 HG3 -0.06 0.01 -0.31 -0.04 2.39 1.99 1dmlC1 GLN 177 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 1dmlC1 GLN 177 HE22 -0.03 -0.00 -0.08 -0.04 7.69 7.54 1dmlC1 LEU 178 H 0.03 0.59 0.24 -0.55 8.37 8.67 1dmlC1 LEU 178 HA -0.03 0.20 0.84 -0.75 4.35 4.60 1dmlC1 LEU 178 HB2 -0.08 -0.05 0.08 -0.04 1.64 1.54 1dmlC1 LEU 178 HB3 -0.21 0.05 -0.13 -0.04 1.64 1.32 1dmlC1 LEU 178 HG -0.06 -0.07 -0.48 -0.04 1.64 0.99 1dmlC1 LEU 178 HD13 -0.96 -0.00 -0.18 -0.04 0.93 -0.25 1dmlC1 LEU 178 HD23 -0.13 0.04 -0.17 -0.04 0.89 0.59 1dmlC1 ARG 179 H 0.02 0.95 0.38 -0.55 8.46 9.26 1dmlC1 ARG 179 HA 0.01 0.07 0.79 -0.75 4.34 4.45 1dmlC1 ARG 179 HB2 0.03 -0.05 0.08 -0.04 1.90 1.91 1dmlC1 ARG 179 HB3 0.07 -0.01 0.21 -0.04 1.80 2.02 1dmlC1 ARG 179 HG2 0.02 -0.01 -0.17 -0.04 1.67 1.46 1dmlC1 ARG 179 HG3 0.01 0.01 -0.05 -0.04 1.67 1.60 1dmlC1 ARG 179 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.10 1dmlC1 ARG 179 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.13 1dmlC1 LEU 180 H 0.00 0.86 0.48 -0.55 8.37 9.17 1dmlC1 LEU 180 HA -0.03 0.17 1.03 -0.75 4.35 4.76 1dmlC1 LEU 180 HB2 0.00 0.05 0.09 -0.04 1.64 1.74 1dmlC1 LEU 180 HB3 -0.05 -0.05 -0.03 -0.04 1.64 1.46 1dmlC1 LEU 180 HG -0.03 0.03 -0.35 -0.04 1.64 1.25 1dmlC1 LEU 180 HD13 0.07 -0.00 -0.23 -0.04 0.93 0.72 1dmlC1 LEU 180 HD23 -0.34 0.02 -0.11 -0.04 0.89 0.42 1dmlC1 THR 181 H 0.00 0.16 0.18 -0.55 8.28 8.08 1dmlC1 THR 181 HA 0.02 0.14 0.59 -0.75 4.39 4.39 1dmlC1 THR 181 HB 0.03 -0.01 0.18 -0.04 4.32 4.48 1dmlC1 THR 181 HG23 0.05 0.04 0.08 -0.04 1.22 1.34 1dmlC1 ARG 182 H 0.03 0.15 0.14 -0.55 8.46 8.22 1dmlC1 ARG 182 HA 0.03 0.27 0.09 -0.75 4.34 3.99 1dmlC1 ARG 182 HB2 0.02 -0.05 0.07 -0.04 1.90 1.89 1dmlC1 ARG 182 HB3 0.03 0.01 0.12 -0.04 1.80 1.92 1dmlC1 ARG 182 HG2 0.03 0.03 -0.19 -0.04 1.67 1.50 1dmlC1 ARG 182 HG3 0.03 0.00 -0.05 -0.04 1.67 1.60 1dmlC1 ARG 182 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1dmlC1 ARG 182 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.14 1dmlC1 PRO 183 HA 0.06 0.11 0.41 -0.51 4.44 4.51 1dmlC1 PRO 183 HB2 0.08 0.07 -0.02 -0.04 2.28 2.37 1dmlC1 PRO 183 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 1dmlC1 PRO 183 HG2 0.08 0.00 0.00 -0.04 2.03 2.07 1dmlC1 PRO 183 HG3 0.06 0.08 0.04 -0.04 2.03 2.17 1dmlC1 PRO 183 HD2 0.04 -0.09 -0.04 -0.04 3.68 3.56 1dmlC1 PRO 183 HD3 0.04 0.16 0.12 -0.04 3.65 3.92 1dmlC1 GLN 184 H 0.07 0.08 -0.42 -0.55 8.47 7.65 1dmlC1 GLN 184 HA 0.25 0.09 0.42 -0.75 4.36 4.36 1dmlC1 GLN 184 HB2 -0.02 0.01 0.15 -0.04 2.15 2.24 1dmlC1 GLN 184 HB3 -0.28 0.03 -0.02 -0.04 2.02 1.71 1dmlC1 GLN 184 HG2 0.28 0.16 0.04 -0.04 2.40 2.84 1dmlC1 GLN 184 HG3 0.10 -0.10 0.05 -0.04 2.39 2.41 1dmlC1 GLN 184 HE21 0.10 0.31 -0.24 -0.04 6.97 7.11 1dmlC1 GLN 184 HE22 0.27 0.32 -0.12 -0.04 7.69 8.11 1dmlC1 LEU 185 H 0.04 0.67 -0.06 -0.55 8.37 8.47 1dmlC1 LEU 185 HA 0.08 -0.04 0.32 -0.75 4.35 3.96 1dmlC1 LEU 185 HB2 0.04 0.00 0.03 -0.04 1.64 1.67 1dmlC1 LEU 185 HB3 0.05 0.26 -0.04 -0.04 1.64 1.88 1dmlC1 LEU 185 HG 0.06 -0.07 -0.16 -0.04 1.64 1.44 1dmlC1 LEU 185 HD13 0.05 -0.00 -0.39 -0.04 0.93 0.54 1dmlC1 LEU 185 HD23 0.09 -0.03 -0.08 -0.04 0.89 0.83 1dmlC1 THR 186 H 0.07 0.43 -0.36 -0.55 8.28 7.88 1dmlC1 THR 186 HA 0.06 0.04 0.40 -0.75 4.39 4.14 1dmlC1 THR 186 HB 0.06 0.08 0.11 -0.04 4.32 4.53 1dmlC1 THR 186 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.09 1dmlC1 LYS 187 H 0.12 0.47 -0.15 -0.55 8.42 8.31 1dmlC1 LYS 187 HA 0.07 0.02 0.38 -0.75 4.32 4.03 1dmlC1 LYS 187 HB2 0.30 0.12 0.16 -0.04 1.87 2.41 1dmlC1 LYS 187 HB3 0.10 -0.05 -0.01 -0.04 1.79 1.78 1dmlC1 LYS 187 HG2 0.12 0.23 0.08 -0.04 1.46 1.85 1dmlC1 LYS 187 HG3 0.13 -0.04 0.00 -0.04 1.46 1.51 1dmlC1 LYS 187 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1dmlC1 LYS 187 HD3 0.04 -0.00 -0.00 -0.04 1.68 1.68 1dmlC1 LYS 187 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 1dmlC1 LYS 187 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 1dmlC1 VAL 188 H 0.17 0.54 -0.20 -0.55 8.24 8.20 1dmlC1 VAL 188 HA 0.07 -0.00 0.29 -0.75 4.13 3.74 1dmlC1 VAL 188 HB 0.14 0.16 0.12 -0.04 2.12 2.49 1dmlC1 VAL 188 HG13 0.15 -0.03 -0.21 -0.04 0.97 0.85 1dmlC1 VAL 188 HG23 0.23 0.05 -0.07 -0.04 0.95 1.12 1dmlC1 LEU 189 H 0.08 0.72 -0.09 -0.55 8.37 8.54 1dmlC1 LEU 189 HA 0.05 -0.11 0.26 -0.75 4.35 3.80 1dmlC1 LEU 189 HB2 0.05 0.13 0.05 -0.04 1.64 1.83 1dmlC1 LEU 189 HB3 0.05 -0.09 -0.02 -0.04 1.64 1.54 1dmlC1 LEU 189 HG 0.07 0.37 -0.01 -0.04 1.64 2.04 1dmlC1 LEU 189 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 1dmlC1 LEU 189 HD23 0.06 -0.07 -0.17 -0.04 0.89 0.66 1dmlC1 ASN 190 H 0.05 0.46 -0.55 -0.55 8.53 7.94 1dmlC1 ASN 190 HA 0.02 0.02 0.46 -0.75 4.76 4.51 1dmlC1 ASN 190 HB2 0.03 0.12 0.11 -0.04 2.88 3.10 1dmlC1 ASN 190 HB3 0.02 -0.10 0.05 -0.04 2.79 2.72 1dmlC1 ASN 190 HD21 0.03 -0.08 -0.06 -0.04 7.03 6.88 1dmlC1 ASN 190 HD22 0.03 -0.06 -0.05 -0.04 7.74 7.61 1dmlC1 ALA 191 H 0.01 0.51 -0.32 -0.55 8.40 8.05 1dmlC1 ALA 191 HA -0.01 0.02 0.56 -0.75 4.34 4.17 1dmlC1 ALA 191 HB3 -0.03 -0.02 -0.09 -0.04 1.41 1.23 1dmlC1 THR 192 H -0.01 0.30 -0.12 -0.55 8.28 7.90 1dmlC1 THR 192 HA -0.05 -0.09 0.21 -0.75 4.39 3.72 1dmlC1 THR 192 HB 0.03 -0.08 -0.02 -0.04 4.32 4.21 1dmlC1 THR 192 HG23 0.05 0.02 -0.11 -0.04 1.22 1.14 1dmlC1 GLY 193 H -0.01 -0.01 0.07 -0.55 8.43 7.93 1dmlC1 GLY 193 HA2 -0.00 0.06 0.42 -0.51 4.01 3.98 1dmlC1 GLY 193 HA3 -0.00 0.23 0.34 -0.51 4.01 4.06 1dmlC1 ALA 194 H 0.00 0.03 0.18 -0.55 8.40 8.06 1dmlC1 ALA 194 HA 0.01 0.39 0.94 -0.75 4.34 4.92 1dmlC1 ALA 194 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1dmlC1 ASP 195 H 0.01 0.22 0.14 -0.55 8.40 8.22 1dmlC1 ASP 195 HA 0.00 0.20 0.70 -0.75 4.63 4.77 1dmlC1 ASP 195 HB2 0.00 -0.11 0.11 -0.04 2.71 2.67 1dmlC1 ASP 195 HB3 -0.00 0.17 -0.02 -0.04 2.70 2.81 1dmlC1 SER 196 H 0.01 0.18 0.16 -0.55 8.46 8.26 1dmlC1 SER 196 HA 0.01 0.14 0.38 -0.75 4.49 4.27 1dmlC1 SER 196 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 1dmlC1 SER 196 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 1dmlC1 ALA 197 H 0.00 -0.01 -0.50 -0.55 8.40 7.35 1dmlC1 ALA 197 HA 0.01 0.20 0.77 -0.75 4.34 4.57 1dmlC1 ALA 197 HB3 0.00 -0.01 0.06 -0.04 1.41 1.43 1dmlC1 THR 198 H 0.00 0.52 -0.30 -0.55 8.28 7.96 1dmlC1 THR 198 HA 0.00 0.17 0.86 -0.75 4.39 4.68 1dmlC1 THR 198 HB -0.00 -0.00 0.15 -0.04 4.32 4.43 1dmlC1 THR 198 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.98 1dmlC1 PRO 199 HA -0.00 0.21 0.52 -0.51 4.44 4.66 1dmlC1 PRO 199 HB2 -0.02 0.00 -0.00 -0.04 2.28 2.22 1dmlC1 PRO 199 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 1dmlC1 PRO 199 HG2 -0.02 -0.03 0.04 -0.04 2.03 1.99 1dmlC1 PRO 199 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 1dmlC1 PRO 199 HD2 0.00 0.10 0.11 -0.04 3.68 3.85 1dmlC1 PRO 199 HD3 0.00 0.17 -0.08 -0.04 3.65 3.70 1dmlC1 THR 200 H -0.01 0.30 0.31 -0.55 8.28 8.33 1dmlC1 THR 200 HA -0.15 0.41 1.13 -0.75 4.39 5.03 1dmlC1 THR 200 HB 0.06 -0.12 0.15 -0.04 4.32 4.37 1dmlC1 THR 200 HG23 -0.11 0.03 -0.12 -0.04 1.22 0.99 1dmlC1 THR 201 H -0.52 0.60 0.35 -0.55 8.28 8.16 1dmlC1 THR 201 HA -0.05 0.35 1.25 -0.75 4.39 5.19 1dmlC1 THR 201 HB -1.49 -0.03 0.05 -0.04 4.32 2.81 1dmlC1 THR 201 HG23 -0.03 -0.01 -0.34 -0.04 1.22 0.80 1dmlC1 PHE 202 H 0.32 0.84 0.34 -0.55 8.34 9.29 1dmlC1 PHE 202 HA 0.12 0.23 0.94 -0.75 4.62 5.15 1dmlC1 PHE 202 HB2 0.36 -0.04 0.10 -0.04 3.15 3.53 1dmlC1 PHE 202 HB3 0.65 -0.01 -0.06 -0.04 3.06 3.60 1dmlC1 PHE 202 HD2 0.54 0.01 -0.19 -0.04 7.28 7.60 1dmlC1 PHE 202 HE2 0.18 -0.02 -0.15 -0.04 7.38 7.35 1dmlC1 PHE 202 HZ 0.04 -0.01 -0.15 -0.04 7.32 7.16 1dmlC1 GLU 203 H 0.06 0.87 0.32 -0.55 8.60 9.31 1dmlC1 GLU 203 HA 0.07 0.31 1.17 -0.75 4.29 5.09 1dmlC1 GLU 203 HB2 0.17 -0.02 -0.06 -0.04 2.09 2.14 1dmlC1 GLU 203 HB3 0.22 0.03 0.01 -0.04 1.99 2.21 1dmlC1 GLU 203 HG2 0.01 -0.06 -0.27 -0.04 2.34 1.97 1dmlC1 GLU 203 HG3 0.00 0.06 -0.19 -0.04 2.34 2.18 1dmlC1 LEU 204 H -0.74 0.57 0.27 -0.55 8.37 7.93 1dmlC1 LEU 204 HA -0.12 0.16 0.88 -0.75 4.35 4.53 1dmlC1 LEU 204 HB2 -1.83 -0.05 0.02 -0.04 1.64 -0.26 1dmlC1 LEU 204 HB3 -0.75 -0.03 0.20 -0.04 1.64 1.03 1dmlC1 LEU 204 HG -0.34 -0.07 -0.13 -0.04 1.64 1.06 1dmlC1 LEU 204 HD13 -0.19 0.00 -0.22 -0.04 0.93 0.48 1dmlC1 LEU 204 HD23 -0.08 0.04 -0.30 -0.04 0.89 0.51 1dmlC1 GLY 205 H -0.06 0.85 0.19 -0.55 8.43 8.87 1dmlC1 GLY 205 HA2 -0.07 0.08 0.44 -0.51 4.01 3.95 1dmlC1 GLY 205 HA3 -0.05 -0.01 0.36 -0.51 4.01 3.80 1dmlC1 VAL 206 H -0.03 0.13 0.16 -0.55 8.24 7.94 1dmlC1 VAL 206 HA -0.03 0.14 0.39 -0.75 4.13 3.88 1dmlC1 VAL 206 HB -0.02 -0.11 0.19 -0.04 2.12 2.14 1dmlC1 VAL 206 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 1dmlC1 VAL 206 HG23 -0.02 0.02 0.10 -0.04 0.95 1.01 1dmlC1 ASN 207 H -0.02 0.06 -0.02 -0.55 8.53 8.00 1dmlC1 ASN 207 HA -0.01 0.13 0.38 -0.75 4.76 4.50 1dmlC1 ASN 207 HB2 -0.01 0.05 0.07 -0.04 2.88 2.95 1dmlC1 ASN 207 HB3 -0.02 0.01 0.08 -0.04 2.79 2.82 1dmlC1 ASN 207 HD21 -0.02 0.02 -0.09 -0.04 7.03 6.90 1dmlC1 ASN 207 HD22 -0.01 0.05 -0.15 -0.04 7.74 7.59 1dmlC1 GLY 208 H -0.03 0.36 -0.72 -0.55 8.43 7.50 1dmlC1 GLY 208 HA2 -0.03 0.25 0.25 -0.51 4.01 3.97 1dmlC1 GLY 208 HA3 -0.01 0.07 0.80 -0.51 4.01 4.35 1dmlC1 LYS 209 H -0.01 -0.08 -0.16 -0.55 8.42 7.61 1dmlC1 LYS 209 HA 0.04 0.26 0.78 -0.75 4.32 4.65 1dmlC1 LYS 209 HB2 -0.01 -0.00 -0.02 -0.04 1.87 1.79 1dmlC1 LYS 209 HB3 -0.02 -0.19 0.10 -0.04 1.79 1.65 1dmlC1 LYS 209 HG2 -0.02 0.02 -0.34 -0.04 1.46 1.08 1dmlC1 LYS 209 HG3 -0.02 0.13 -0.06 -0.04 1.46 1.47 1dmlC1 LYS 209 HD2 -0.05 -0.10 -0.05 -0.04 1.69 1.46 1dmlC1 LYS 209 HD3 -0.07 0.04 -0.10 -0.04 1.68 1.51 1dmlC1 LYS 209 HE2 -0.03 -0.05 -0.05 -0.04 2.99 2.81 1dmlC1 LYS 209 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1dmlC1 PHE 210 H 0.22 0.60 0.32 -0.55 8.34 8.92 1dmlC1 PHE 210 HA -0.04 0.25 1.01 -0.75 4.62 5.09 1dmlC1 PHE 210 HB2 0.02 -0.01 -0.07 -0.04 3.15 3.05 1dmlC1 PHE 210 HB3 0.15 -0.04 0.03 -0.04 3.06 3.16 1dmlC1 PHE 210 HD2 0.01 0.03 -0.16 -0.04 7.28 7.12 1dmlC1 PHE 210 HE2 0.29 -0.04 -0.20 -0.04 7.38 7.39 1dmlC1 PHE 210 HZ 0.78 -0.03 -0.16 -0.04 7.32 7.87 1dmlC1 SER 211 H -0.19 0.71 0.44 -0.55 8.46 8.87 1dmlC1 SER 211 HA -0.27 0.33 1.16 -0.75 4.49 4.96 1dmlC1 SER 211 HB2 -0.00 -0.06 0.05 -0.04 3.95 3.90 1dmlC1 SER 211 HB3 -0.05 0.02 0.02 -0.04 3.93 3.88 1dmlC1 VAL 212 H -0.18 0.65 0.39 -0.55 8.24 8.55 1dmlC1 VAL 212 HA -0.44 0.42 1.07 -0.75 4.13 4.43 1dmlC1 VAL 212 HB -0.25 -0.02 0.09 -0.04 2.12 1.90 1dmlC1 VAL 212 HG13 -0.66 0.00 -0.14 -0.04 0.97 0.13 1dmlC1 VAL 212 HG23 -0.74 -0.03 -0.20 -0.04 0.95 -0.05 1dmlC1 PHE 213 H -0.42 0.41 0.35 -0.55 8.34 8.13 1dmlC1 PHE 213 HA -0.11 0.15 0.58 -0.75 4.62 4.48 1dmlC1 PHE 213 HB2 -0.07 0.27 0.39 -0.04 3.15 3.70 1dmlC1 PHE 213 HB3 -0.11 -0.09 0.03 -0.04 3.06 2.85 1dmlC1 PHE 213 HD2 -0.09 0.04 -0.28 -0.04 7.28 6.91 1dmlC1 PHE 213 HE2 -0.04 -0.02 -0.15 -0.04 7.38 7.14 1dmlC1 PHE 213 HZ -0.02 -0.02 -0.11 -0.04 7.32 7.13 1dmlC1 THR 214 H 0.14 0.78 0.49 -0.55 8.28 9.14 1dmlC1 THR 214 HA -0.05 0.32 0.84 -0.75 4.39 4.74 1dmlC1 THR 214 HB -0.00 -0.06 0.21 -0.04 4.32 4.42 1dmlC1 THR 214 HG23 -0.04 0.06 -0.14 -0.04 1.22 1.06 1dmlC1 THR 215 H 0.03 0.23 0.17 -0.55 8.28 8.17 1dmlC1 THR 215 HA 0.08 0.13 0.48 -0.75 4.39 4.32 1dmlC1 THR 215 HB 0.03 0.00 0.21 -0.04 4.32 4.52 1dmlC1 THR 215 HG23 0.03 0.02 0.09 -0.04 1.22 1.31 1dmlC1 SER 216 H 0.04 -0.12 -0.62 -0.55 8.46 7.22 1dmlC1 SER 216 HA 0.01 0.16 0.69 -0.75 4.49 4.60 1dmlC1 SER 216 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 1dmlC1 SER 216 HB3 0.01 -0.01 -0.23 -0.04 3.93 3.65 1dmlC1 THR 217 H 0.05 0.10 0.06 -0.55 8.28 7.94 1dmlC1 THR 217 HA -0.00 0.17 0.75 -0.75 4.39 4.56 1dmlC1 THR 217 HB -0.00 0.04 0.11 -0.04 4.32 4.43 1dmlC1 THR 217 HG23 0.00 0.02 -0.23 -0.04 1.22 0.97 1dmlC1 CYS 218 H -0.02 0.30 0.22 -0.55 8.50 8.45 1dmlC1 CYS 218 HA 0.05 0.29 0.84 -0.75 4.58 5.00 1dmlC1 CYS 218 HB2 -0.05 0.06 -0.10 -0.04 2.97 2.83 1dmlC1 CYS 218 HB3 -0.08 -0.04 -0.02 -0.04 2.97 2.78 1dmlC1 VAL 219 H -0.07 0.51 0.35 -0.55 8.24 8.48 1dmlC1 VAL 219 HA -0.18 0.09 0.69 -0.75 4.13 3.97 1dmlC1 VAL 219 HB -0.06 -0.03 0.01 -0.04 2.12 2.00 1dmlC1 VAL 219 HG13 -0.28 -0.01 -0.11 -0.04 0.97 0.52 1dmlC1 VAL 219 HG23 -0.05 0.01 -0.28 -0.04 0.95 0.59 1dmlC1 THR 220 H -0.39 0.26 0.21 -0.55 8.28 7.81 1dmlC1 THR 220 HA -0.16 0.36 1.08 -0.75 4.39 4.92 1dmlC1 THR 220 HB -0.14 -0.04 -0.10 -0.04 4.32 4.01 1dmlC1 THR 220 HG23 -0.16 -0.03 -0.05 -0.04 1.22 0.94 1dmlC1 PHE 221 H 0.20 0.68 0.42 -0.55 8.34 9.10 1dmlC1 PHE 221 HA 0.02 0.18 0.92 -0.75 4.62 4.99 1dmlC1 PHE 221 HB2 0.18 -0.10 -0.09 -0.04 3.15 3.10 1dmlC1 PHE 221 HB3 0.07 0.15 -0.04 -0.04 3.06 3.20 1dmlC1 PHE 221 HD2 0.06 0.05 -0.15 -0.04 7.28 7.20 1dmlC1 PHE 221 HE2 0.02 -0.00 -0.11 -0.04 7.38 7.24 1dmlC1 PHE 221 HZ 0.05 0.03 -0.03 -0.04 7.32 7.32 1dmlC1 ALA 222 H 0.17 0.96 0.54 -0.55 8.40 9.52 1dmlC1 ALA 222 HA 0.06 0.05 0.93 -0.75 4.34 4.62 1dmlC1 ALA 222 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1dmlC1 ALA 223 H 0.03 0.99 0.38 -0.55 8.40 9.25 1dmlC1 ALA 223 HA -0.05 0.04 0.40 -0.75 4.34 3.98 1dmlC1 ALA 223 HB3 -0.03 -0.05 0.19 -0.04 1.41 1.48 1dmlC1 ARG 224 H -0.05 0.01 0.08 -0.55 8.46 7.94 1dmlC1 ARG 224 HA -0.05 -0.08 0.41 -0.75 4.34 3.86 1dmlC1 ARG 224 HB2 -0.37 0.39 0.62 -0.04 1.90 2.51 1dmlC1 ARG 224 HB3 -0.12 -0.05 0.07 -0.04 1.80 1.65 1dmlC1 ARG 224 HG2 -0.06 -0.07 -0.06 -0.04 1.67 1.44 1dmlC1 ARG 224 HG3 -0.09 -0.07 -0.71 -0.04 1.67 0.75 1dmlC1 ARG 224 HD2 -0.19 0.11 -0.01 -0.04 3.22 3.10 1dmlC1 ARG 224 HD3 -0.07 -0.07 -0.02 -0.04 3.22 3.03 1dmlC1 GLU 225 H -0.01 0.09 0.14 -0.55 8.60 8.28 1dmlC1 GLU 225 HA 0.03 0.13 0.54 -0.75 4.29 4.24 1dmlC1 GLU 225 HB2 0.01 -0.09 0.14 -0.04 2.09 2.11 1dmlC1 GLU 225 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 1dmlC1 GLU 225 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 1dmlC1 GLU 225 HG3 0.03 0.18 -0.08 -0.04 2.34 2.43 1dmlC1 GLU 226 H 0.10 0.36 0.32 -0.55 8.60 8.83 1dmlC1 GLU 226 HA 0.26 0.04 0.47 -0.75 4.29 4.30 1dmlC1 GLU 226 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 1dmlC1 GLU 226 HB3 0.17 -0.01 0.14 -0.04 1.99 2.25 1dmlC1 GLU 226 HG2 0.06 0.15 0.21 -0.04 2.34 2.73 1dmlC1 GLU 226 HG3 0.04 -0.02 0.14 -0.04 2.34 2.46 1dmlC1 GLY 227 H 0.10 0.22 0.24 -0.55 8.43 8.44 1dmlC1 GLY 227 HA2 0.02 0.06 0.19 -0.51 4.01 3.78 1dmlC1 GLY 227 HA3 0.03 0.06 0.21 -0.51 4.01 3.79 1dmlC1 GLY 247 HA2 0.01 -0.01 0.11 -0.51 4.01 3.62 1dmlC1 GLY 247 HA3 0.01 -0.02 0.21 -0.51 4.01 3.69 1dmlC1 GLN 248 H 0.01 0.16 0.07 -0.55 8.47 8.17 1dmlC1 GLN 248 HA 0.01 0.05 0.40 -0.75 4.36 4.07 1dmlC1 GLN 248 HB2 0.01 0.04 0.05 -0.04 2.15 2.21 1dmlC1 GLN 248 HB3 0.01 0.03 0.02 -0.04 2.02 2.03 1dmlC1 GLN 248 HG2 0.01 0.12 -0.47 -0.04 2.40 2.02 1dmlC1 GLN 248 HG3 0.01 -0.61 0.30 -0.04 2.39 2.04 1dmlC1 GLN 248 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1dmlC1 GLN 248 HE22 0.01 -0.03 0.06 -0.04 7.69 7.69 1dmlC1 ALA 249 H 0.01 0.30 0.39 -0.55 8.40 8.56 1dmlC1 ALA 249 HA 0.02 0.04 0.46 -0.75 4.34 4.11 1dmlC1 ALA 249 HB3 0.02 0.02 0.15 -0.04 1.41 1.55 1dmlC1 ALA 250 H 0.02 0.35 -0.30 -0.55 8.40 7.92 1dmlC1 ALA 250 HA 0.03 0.10 0.38 -0.75 4.34 4.10 1dmlC1 ALA 250 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 1dmlC1 ALA 251 H 0.02 0.18 -0.64 -0.55 8.40 7.41 1dmlC1 ALA 251 HA 0.02 0.01 0.30 -0.75 4.34 3.92 1dmlC1 ALA 251 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1dmlC1 ASN 252 H 0.04 0.40 -0.90 -0.55 8.53 7.52 1dmlC1 ASN 252 HA 0.06 0.02 0.35 -0.75 4.76 4.43 1dmlC1 ASN 252 HB2 0.06 0.19 0.08 -0.04 2.88 3.17 1dmlC1 ASN 252 HB3 0.09 -0.04 0.07 -0.04 2.79 2.87 1dmlC1 ASN 252 HD21 0.05 -0.05 1.97 -0.04 7.03 8.96 1dmlC1 ASN 252 HD22 0.09 -0.01 0.11 -0.04 7.74 7.89 1dmlC1 ALA 253 H 0.06 0.17 -1.00 -0.55 8.40 7.08 1dmlC1 ALA 253 HA 0.11 0.08 0.59 -0.75 4.34 4.37 1dmlC1 ALA 253 HB3 0.08 -0.00 0.07 -0.04 1.41 1.51 1dmlC1 LYS 254 H 0.09 0.27 -0.24 -0.55 8.42 7.98 1dmlC1 LYS 254 HA 0.25 0.19 0.84 -0.75 4.32 4.85 1dmlC1 LYS 254 HB2 -0.03 0.03 0.24 -0.04 1.87 2.07 1dmlC1 LYS 254 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 1dmlC1 LYS 254 HG2 0.03 0.25 0.10 -0.04 1.46 1.79 1dmlC1 LYS 254 HG3 0.05 -0.03 -0.23 -0.04 1.46 1.20 1dmlC1 LYS 254 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 1dmlC1 LYS 254 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1dmlC1 LYS 254 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1dmlC1 LYS 254 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1dmlC1 THR 255 H 0.13 0.29 -0.37 -0.55 8.28 7.79 1dmlC1 THR 255 HA 0.04 0.23 1.12 -0.75 4.39 5.02 1dmlC1 THR 255 HB 0.07 0.05 0.16 -0.04 4.32 4.56 1dmlC1 THR 255 HG23 -0.31 0.02 -0.00 -0.04 1.22 0.88 1dmlC1 VAL 256 H -0.04 0.71 0.35 -0.55 8.24 8.71 1dmlC1 VAL 256 HA 0.04 0.10 0.93 -0.75 4.13 4.44 1dmlC1 VAL 256 HB -0.17 -0.06 -0.11 -0.04 2.12 1.74 1dmlC1 VAL 256 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.75 1dmlC1 VAL 256 HG23 -0.07 0.11 -0.16 -0.04 0.95 0.79 1dmlC1 TYR 257 H 0.22 0.23 0.26 -0.55 8.29 8.45 1dmlC1 TYR 257 HA -0.00 0.48 1.03 -0.75 4.56 5.31 1dmlC1 TYR 257 HB2 -0.01 -0.06 0.13 -0.04 3.06 3.08 1dmlC1 TYR 257 HB3 -0.00 -0.08 0.11 -0.04 2.98 2.96 1dmlC1 TYR 257 HD2 0.00 -0.06 -0.06 -0.04 7.15 6.99 1dmlC1 TYR 257 HE2 0.02 0.01 -0.05 -0.04 6.85 6.78 1dmlC1 GLY 258 H 0.06 0.31 0.28 -0.55 8.43 8.53 1dmlC1 GLY 258 HA2 0.04 0.01 0.55 -0.51 4.01 4.10 1dmlC1 GLY 258 HA3 0.01 0.32 0.54 -0.51 4.01 4.36 1dmlC1 GLU 259 H 0.02 0.49 0.34 -0.55 8.60 8.91 1dmlC1 GLU 259 HA 0.03 0.09 1.00 -0.75 4.29 4.66 1dmlC1 GLU 259 HB2 0.01 0.02 -0.02 -0.04 2.09 2.06 1dmlC1 GLU 259 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 1dmlC1 GLU 259 HG2 0.02 0.05 -0.14 -0.04 2.34 2.23 1dmlC1 GLU 259 HG3 0.02 -0.02 0.07 -0.04 2.34 2.36 1dmlC1 ASN 260 H 0.08 0.15 0.20 -0.55 8.53 8.40 1dmlC1 ASN 260 HA 0.32 -0.00 0.40 -0.75 4.76 4.72 1dmlC1 ASN 260 HB2 0.02 0.35 0.30 -0.04 2.88 3.51 1dmlC1 ASN 260 HB3 0.00 -0.04 0.35 -0.04 2.79 3.06 1dmlC1 ASN 260 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 1dmlC1 ASN 260 HD22 0.01 0.12 -0.25 -0.04 7.74 7.58 1dmlC1 THR 261 H 0.09 0.07 -0.15 -0.55 8.28 7.74 1dmlC1 THR 261 HA -0.01 0.21 0.23 -0.75 4.39 4.06 1dmlC1 THR 261 HB -0.02 0.02 0.09 -0.04 4.32 4.37 1dmlC1 THR 261 HG23 -0.01 0.05 -0.33 -0.04 1.22 0.89 1dmlC1 HIS 262 H 0.32 -0.06 -0.91 -0.55 8.41 7.22 1dmlC1 HIS 262 HA -0.03 0.22 0.66 -0.75 4.63 4.73 1dmlC1 HIS 262 HB2 -0.01 0.03 0.07 -0.04 3.26 3.32 1dmlC1 HIS 262 HB3 -0.01 -0.06 -0.02 -0.04 3.20 3.06 1dmlC1 HIS 262 HD2 -0.00 0.00 -0.08 -0.04 6.97 6.85 1dmlC1 HIS 262 HE1 -0.00 0.01 0.07 -0.04 7.75 7.78 1dmlC1 ARG 263 H -0.32 0.43 -0.07 -0.55 8.46 7.95 1dmlC1 ARG 263 HA -0.23 0.02 0.63 -0.75 4.34 4.00 1dmlC1 ARG 263 HB2 -0.42 -0.09 0.17 -0.04 1.90 1.53 1dmlC1 ARG 263 HB3 -0.11 0.08 0.22 -0.04 1.80 1.95 1dmlC1 ARG 263 HG2 -0.11 -0.05 0.05 -0.04 1.67 1.53 1dmlC1 ARG 263 HG3 -0.08 -0.04 0.04 -0.04 1.67 1.55 1dmlC1 ARG 263 HD2 0.09 -0.11 -0.13 -0.04 3.22 3.03 1dmlC1 ARG 263 HD3 0.05 0.35 -0.47 -0.04 3.22 3.10 1dmlC1 THR 264 H -0.08 0.10 0.16 -0.55 8.28 7.92 1dmlC1 THR 264 HA -0.23 0.21 0.46 -0.75 4.39 4.08 1dmlC1 THR 264 HB -0.09 0.04 0.14 -0.04 4.32 4.37 1dmlC1 THR 264 HG23 -0.06 0.04 -0.11 -0.04 1.22 1.05 1dmlC1 PHE 265 H -0.31 0.41 0.32 -0.55 8.34 8.21 1dmlC1 PHE 265 HA -0.02 0.05 0.38 -0.75 4.62 4.29 1dmlC1 PHE 265 HB2 -0.04 -0.05 0.04 -0.04 3.15 3.06 1dmlC1 PHE 265 HB3 -0.07 0.24 -0.08 -0.04 3.06 3.10 1dmlC1 PHE 265 HD2 -0.11 0.11 -0.35 -0.04 7.28 6.89 1dmlC1 PHE 265 HE2 -0.31 0.00 -0.27 -0.04 7.38 6.76 1dmlC1 PHE 265 HZ -1.38 -0.01 -0.22 -0.04 7.32 5.68 1dmlC1 SER 266 H 0.22 0.22 0.01 -0.55 8.46 8.36 1dmlC1 SER 266 HA 0.22 0.22 0.87 -0.75 4.49 5.04 1dmlC1 SER 266 HB2 0.09 -0.02 -0.10 -0.04 3.95 3.88 1dmlC1 SER 266 HB3 0.10 -0.02 0.15 -0.04 3.93 4.13 1dmlC1 VAL 267 H 0.38 0.64 0.21 -0.55 8.24 8.92 1dmlC1 VAL 267 HA 0.11 0.20 0.95 -0.75 4.13 4.64 1dmlC1 VAL 267 HB 0.17 0.01 0.06 -0.04 2.12 2.32 1dmlC1 VAL 267 HG13 0.10 -0.01 -0.22 -0.04 0.97 0.80 1dmlC1 VAL 267 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 1dmlC1 VAL 268 H 0.08 0.24 0.23 -0.55 8.24 8.24 1dmlC1 VAL 268 HA 0.08 0.41 1.19 -0.75 4.13 5.06 1dmlC1 VAL 268 HB 0.04 -0.03 0.12 -0.04 2.12 2.21 1dmlC1 VAL 268 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 1dmlC1 VAL 268 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 1dmlC1 VAL 269 H 0.10 0.61 0.37 -0.55 8.24 8.77 1dmlC1 VAL 269 HA 0.06 0.12 0.88 -0.75 4.13 4.44 1dmlC1 VAL 269 HB 0.11 0.03 -0.00 -0.04 2.12 2.22 1dmlC1 VAL 269 HG13 0.09 0.03 0.01 -0.04 0.97 1.06 1dmlC1 VAL 269 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 1dmlC1 ASP 270 H 0.05 0.27 0.22 -0.55 8.40 8.40 1dmlC1 ASP 270 HA 0.03 0.12 0.33 -0.75 4.63 4.36 1dmlC1 ASP 270 HB2 0.05 -0.18 0.25 -0.04 2.71 2.80 1dmlC1 ASP 270 HB3 0.04 0.06 0.11 -0.04 2.70 2.87 1dmlC1 ASP 271 H 0.05 0.10 0.07 -0.55 8.40 8.07 1dmlC1 ASP 271 HA 0.02 0.24 0.55 -0.75 4.63 4.69 1dmlC1 ASP 271 HB2 0.03 -0.00 -0.01 -0.04 2.71 2.68 1dmlC1 ASP 271 HB3 0.04 -0.00 -0.10 -0.04 2.70 2.60 1dmlC1 CYS 272 H 0.05 -0.10 -0.37 -0.55 8.50 7.53 1dmlC1 CYS 272 HA 0.03 -0.17 0.32 -0.75 4.58 4.00 1dmlC1 CYS 272 HB2 0.03 0.02 -0.24 -0.04 2.97 2.74 1dmlC1 CYS 272 HB3 0.02 0.33 -0.19 -0.04 2.97 3.09 1dmlC1 SER 273 H 0.10 0.07 0.08 -0.55 8.46 8.17 1dmlC1 SER 273 HA 0.09 0.28 0.80 -0.75 4.49 4.91 1dmlC1 SER 273 HB2 0.25 -0.02 0.03 -0.04 3.95 4.16 1dmlC1 SER 273 HB3 0.27 -0.01 0.13 -0.04 3.93 4.28 1dmlC1 MET 274 H -0.12 0.01 -0.08 -0.55 8.47 7.72 1dmlC1 MET 274 HA -0.44 0.04 0.29 -0.75 4.52 3.66 1dmlC1 MET 274 HB2 -0.20 0.03 0.02 -0.04 2.15 1.96 1dmlC1 MET 274 HB3 -0.29 0.10 -0.11 -0.04 2.03 1.68 1dmlC1 MET 274 HG2 -2.43 0.05 -0.02 -0.04 2.63 0.19 1dmlC1 MET 274 HG3 -0.95 -0.13 0.02 -0.04 2.56 1.47 1dmlC1 MET 274 HE3 -0.11 0.02 -0.13 -0.04 2.10 1.83 1dmlC1 ARG 275 H -0.00 0.20 -0.24 -0.55 8.46 7.87 1dmlC1 ARG 275 HA 0.05 0.05 0.31 -0.75 4.34 3.99 1dmlC1 ARG 275 HB2 0.03 0.20 0.06 -0.04 1.90 2.14 1dmlC1 ARG 275 HB3 0.04 -0.01 0.01 -0.04 1.80 1.79 1dmlC1 ARG 275 HG2 0.05 -0.05 -0.29 -0.04 1.67 1.34 1dmlC1 ARG 275 HG3 0.05 -0.06 -0.08 -0.04 1.67 1.53 1dmlC1 ARG 275 HD2 0.03 -0.08 -0.12 -0.04 3.22 3.02 1dmlC1 ARG 275 HD3 0.03 0.34 -0.16 -0.04 3.22 3.39 1dmlC1 ALA 276 H 0.11 0.12 -0.22 -0.55 8.40 7.87 1dmlC1 ALA 276 HA 0.19 0.05 0.33 -0.75 4.34 4.15 1dmlC1 ALA 276 HB3 0.21 0.02 0.09 -0.04 1.41 1.69 1dmlC1 VAL 277 H 0.28 0.58 -0.11 -0.55 8.24 8.45 1dmlC1 VAL 277 HA -0.13 0.01 0.37 -0.75 4.13 3.63 1dmlC1 VAL 277 HB 0.36 0.02 0.04 -0.04 2.12 2.50 1dmlC1 VAL 277 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 1dmlC1 VAL 277 HG23 0.18 0.00 -0.07 -0.04 0.95 1.02 1dmlC1 LEU 278 H 0.16 0.67 0.01 -0.55 8.37 8.66 1dmlC1 LEU 278 HA 0.08 0.00 0.36 -0.75 4.35 4.04 1dmlC1 LEU 278 HB2 0.08 0.10 0.04 -0.04 1.64 1.82 1dmlC1 LEU 278 HB3 0.08 0.01 -0.05 -0.04 1.64 1.63 1dmlC1 LEU 278 HG 0.27 0.02 0.05 -0.04 1.64 1.93 1dmlC1 LEU 278 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.83 1dmlC1 LEU 278 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.92 1dmlC1 ARG 279 H 0.09 0.62 -0.23 -0.55 8.46 8.38 1dmlC1 ARG 279 HA 0.05 0.03 0.40 -0.75 4.34 4.07 1dmlC1 ARG 279 HB2 0.07 0.03 0.07 -0.04 1.90 2.03 1dmlC1 ARG 279 HB3 0.11 0.09 0.11 -0.04 1.80 2.07 1dmlC1 ARG 279 HG2 0.07 -0.05 -0.06 -0.04 1.67 1.59 1dmlC1 ARG 279 HG3 0.06 -0.01 -0.11 -0.04 1.67 1.58 1dmlC1 ARG 279 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 1dmlC1 ARG 279 HD3 0.05 0.02 0.02 -0.04 3.22 3.27 1dmlC1 ARG 280 H 0.07 0.43 -0.24 -0.55 8.46 8.17 1dmlC1 ARG 280 HA 0.04 0.00 0.46 -0.75 4.34 4.09 1dmlC1 ARG 280 HB2 0.05 -0.03 0.13 -0.04 1.90 2.02 1dmlC1 ARG 280 HB3 -0.14 0.15 0.23 -0.04 1.80 2.00 1dmlC1 ARG 280 HG2 -0.31 -0.11 -0.00 -0.04 1.67 1.21 1dmlC1 ARG 280 HG3 -0.15 0.03 -0.17 -0.04 1.67 1.33 1dmlC1 ARG 280 HD2 -0.01 0.05 0.08 -0.04 3.22 3.30 1dmlC1 ARG 280 HD3 0.04 0.00 0.10 -0.04 3.22 3.32 1dmlC1 LEU 281 H -0.01 0.43 -0.15 -0.55 8.37 8.09 1dmlC1 LEU 281 HA -0.02 0.10 0.53 -0.75 4.35 4.21 1dmlC1 LEU 281 HB2 0.00 -0.01 0.02 -0.04 1.64 1.61 1dmlC1 LEU 281 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.55 1dmlC1 LEU 281 HG -0.08 0.08 -0.06 -0.04 1.64 1.55 1dmlC1 LEU 281 HD13 -0.04 -0.04 -0.18 -0.04 0.93 0.63 1dmlC1 LEU 281 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.68 1dmlC1 GLN 282 H 0.02 0.19 -0.90 -0.55 8.47 7.24 1dmlC1 GLN 282 HA 0.03 0.03 0.27 -0.75 4.36 3.93 1dmlC1 GLN 282 HB2 0.01 0.27 -0.11 -0.04 2.15 2.28 1dmlC1 GLN 282 HB3 0.02 -0.16 0.17 -0.04 2.02 2.01 1dmlC1 GLN 282 HG2 0.03 0.03 0.06 -0.04 2.40 2.48 1dmlC1 GLN 282 HG3 0.02 0.14 -0.14 -0.04 2.39 2.37 1dmlC1 GLN 282 HE21 0.03 -0.10 0.01 -0.04 6.97 6.87 1dmlC1 GLN 282 HE22 0.03 -0.00 0.02 -0.04 7.69 7.70 1dmlC1 VAL 283 H 0.03 0.38 -0.23 -0.55 8.24 7.87 1dmlC1 VAL 283 HA 0.01 0.00 0.37 -0.75 4.13 3.76 1dmlC1 VAL 283 HB 0.04 -0.03 -0.03 -0.04 2.12 2.07 1dmlC1 VAL 283 HG13 0.03 -0.03 -0.36 -0.04 0.97 0.56 1dmlC1 VAL 283 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 1dmlC1 GLY 284 H 0.01 0.10 0.20 -0.55 8.43 8.20 1dmlC1 GLY 284 HA2 0.02 0.08 0.46 -0.51 4.01 4.07 1dmlC1 GLY 284 HA3 0.01 -0.08 0.45 -0.51 4.01 3.87 1dmlC1 GLY 285 H 0.01 0.07 0.17 -0.55 8.43 8.13 1dmlC1 GLY 285 HA2 0.03 0.26 0.65 -0.51 4.01 4.44 1dmlC1 GLY 285 HA3 0.02 -0.06 0.24 -0.51 4.01 3.70 1dmlC1 GLY 286 H 0.02 0.55 0.27 -0.55 8.43 8.72 1dmlC1 GLY 286 HA2 0.01 0.04 0.45 -0.51 4.01 4.00 1dmlC1 GLY 286 HA3 0.02 0.10 0.25 -0.51 4.01 3.87 1dmlC1 THR 287 H 0.00 0.76 0.27 -0.55 8.28 8.76 1dmlC1 THR 287 HA 0.00 0.18 1.08 -0.75 4.39 4.89 1dmlC1 THR 287 HB -0.01 0.03 0.12 -0.04 4.32 4.43 1dmlC1 THR 287 HG23 -0.01 -0.02 -0.30 -0.04 1.22 0.85 1dmlC1 LEU 288 H -0.01 0.78 0.30 -0.55 8.37 8.90 1dmlC1 LEU 288 HA -0.13 0.18 0.79 -0.75 4.35 4.44 1dmlC1 LEU 288 HB2 0.08 -0.08 0.13 -0.04 1.64 1.73 1dmlC1 LEU 288 HB3 -0.30 -0.01 -0.07 -0.04 1.64 1.23 1dmlC1 LEU 288 HG 0.07 0.12 -0.02 -0.04 1.64 1.77 1dmlC1 LEU 288 HD13 0.41 -0.01 -0.13 -0.04 0.93 1.16 1dmlC1 LEU 288 HD23 0.04 -0.01 -0.28 -0.04 0.89 0.60 1dmlC1 LYS 289 H -0.19 0.75 0.36 -0.55 8.42 8.77 1dmlC1 LYS 289 HA -0.12 0.28 1.12 -0.75 4.32 4.84 1dmlC1 LYS 289 HB2 0.05 -0.05 0.22 -0.04 1.87 2.06 1dmlC1 LYS 289 HB3 -0.25 -0.01 0.05 -0.04 1.79 1.54 1dmlC1 LYS 289 HG2 -0.06 -0.02 -0.12 -0.04 1.46 1.22 1dmlC1 LYS 289 HG3 -0.04 0.05 -0.20 -0.04 1.46 1.23 1dmlC1 LYS 289 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.66 1dmlC1 LYS 289 HD3 0.04 0.01 -0.04 -0.04 1.68 1.64 1dmlC1 LYS 289 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1dmlC1 LYS 289 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1dmlC1 PHE 290 H 0.01 0.71 0.31 -0.55 8.34 8.81 1dmlC1 PHE 290 HA -0.13 0.28 1.11 -0.75 4.62 5.12 1dmlC1 PHE 290 HB2 -0.32 -0.04 0.13 -0.04 3.15 2.87 1dmlC1 PHE 290 HB3 -0.46 0.01 -0.09 -0.04 3.06 2.48 1dmlC1 PHE 290 HD2 -0.28 0.06 -0.21 -0.04 7.28 6.81 1dmlC1 PHE 290 HE2 -0.12 -0.00 -0.19 -0.04 7.38 7.03 1dmlC1 PHE 290 HZ 0.44 0.00 -0.18 -0.04 7.32 7.54 1dmlC1 PHE 291 H 0.22 0.86 0.35 -0.55 8.34 9.21 1dmlC1 PHE 291 HA -0.02 -0.01 0.92 -0.75 4.62 4.76 1dmlC1 PHE 291 HB2 -0.04 0.00 0.31 -0.04 3.15 3.38 1dmlC1 PHE 291 HB3 -0.03 -0.03 0.10 -0.04 3.06 3.06 1dmlC1 PHE 291 HD2 -0.07 0.10 -0.10 -0.04 7.28 7.17 1dmlC1 PHE 291 HE2 -0.07 0.13 -0.29 -0.04 7.38 7.11 1dmlC1 PHE 291 HZ -0.07 0.02 -0.11 -0.04 7.32 7.12 1dmlC1 LEU 292 H -0.02 0.15 0.10 -0.55 8.37 8.05 1dmlC1 LEU 292 HA 0.01 0.17 0.67 -0.75 4.35 4.45 1dmlC1 LEU 292 HB2 -0.02 0.01 0.04 -0.04 1.64 1.63 1dmlC1 LEU 292 HB3 -0.02 0.05 0.04 -0.04 1.64 1.66 1dmlC1 LEU 292 HG -0.11 -0.03 -0.16 -0.04 1.64 1.30 1dmlC1 LEU 292 HD13 -0.08 0.02 -0.08 -0.04 0.93 0.75 1dmlC1 LEU 292 HD23 -0.33 0.00 -0.19 -0.04 0.89 0.33 1dmlC1 THR 293 H 0.04 -0.03 0.01 -0.55 8.28 7.75 1dmlC1 THR 293 HA 0.02 0.22 0.64 -0.75 4.39 4.52 1dmlC1 THR 293 HB 0.02 0.03 0.02 -0.04 4.32 4.34 1dmlC1 THR 293 HG23 0.01 -0.02 0.02 -0.04 1.22 1.20 1dmlC1 THR 294 H 0.06 -0.04 -0.15 -0.55 8.28 7.59 1dmlC1 THR 294 HA 0.02 0.03 0.29 -0.75 4.39 3.98 1dmlC1 THR 294 HB 0.00 -0.02 0.04 -0.04 4.32 4.31 1dmlC1 THR 294 HG23 0.03 -0.03 0.01 -0.04 1.22 1.19 1dmlC1 PRO 295 HA 0.01 0.09 0.40 -0.51 4.44 4.44 1dmlC1 PRO 295 HB2 0.00 -0.02 0.05 -0.04 2.28 2.27 1dmlC1 PRO 295 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1dmlC1 PRO 295 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.07 1dmlC1 PRO 295 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 1dmlC1 PRO 295 HD2 -0.00 0.06 0.16 -0.04 3.68 3.86 1dmlC1 PRO 295 HD3 0.01 0.09 0.19 -0.04 3.65 3.89 1dmlC1 VAL 296 H 0.00 0.04 -0.36 -0.55 8.24 7.37 1dmlC1 VAL 296 HA 0.01 0.21 0.93 -0.75 4.13 4.53 1dmlC1 VAL 296 HB -0.00 -0.10 0.08 -0.04 2.12 2.05 1dmlC1 VAL 296 HG13 0.01 0.06 -0.06 -0.04 0.97 0.94 1dmlC1 VAL 296 HG23 0.00 -0.03 -0.09 -0.04 0.95 0.80 1dmlC1 PRO 297 HA 0.05 0.20 0.54 -0.51 4.44 4.72 1dmlC1 PRO 297 HB2 0.03 -0.13 -0.04 -0.04 2.28 2.11 1dmlC1 PRO 297 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 1dmlC1 PRO 297 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 1dmlC1 PRO 297 HG3 0.03 0.21 -0.00 -0.04 2.03 2.22 1dmlC1 PRO 297 HD2 0.03 0.22 -0.15 -0.04 3.68 3.74 1dmlC1 PRO 297 HD3 0.02 0.24 0.13 -0.04 3.65 4.01 1dmlC1 SER 298 H 0.10 0.47 0.37 -0.55 8.46 8.86 1dmlC1 SER 298 HA 0.02 0.06 0.93 -0.75 4.49 4.75 1dmlC1 SER 298 HB2 -0.06 0.04 0.01 -0.04 3.95 3.91 1dmlC1 SER 298 HB3 -0.04 0.09 -0.17 -0.04 3.93 3.77 1dmlC1 LEU 299 H 0.01 0.70 0.27 -0.55 8.37 8.81 1dmlC1 LEU 299 HA -0.21 0.32 1.07 -0.75 4.35 4.78 1dmlC1 LEU 299 HB2 -0.41 -0.02 -0.10 -0.04 1.64 1.07 1dmlC1 LEU 299 HB3 -0.15 -0.05 0.07 -0.04 1.64 1.47 1dmlC1 LEU 299 HG -0.19 -0.02 -0.39 -0.04 1.64 1.00 1dmlC1 LEU 299 HD13 -1.12 0.05 -0.17 -0.04 0.93 -0.35 1dmlC1 LEU 299 HD23 -0.77 -0.02 -0.14 -0.04 0.89 -0.08 1dmlC1 CYS 300 H 0.03 0.55 0.30 -0.55 8.50 8.83 1dmlC1 CYS 300 HA 0.01 0.24 1.04 -0.75 4.58 5.11 1dmlC1 CYS 300 HB2 -0.02 -0.03 -0.01 -0.04 2.97 2.88 1dmlC1 CYS 300 HB3 0.21 -0.01 0.16 -0.04 2.97 3.29 1dmlC1 VAL 301 H 0.08 0.67 0.32 -0.55 8.24 8.76 1dmlC1 VAL 301 HA 0.00 0.27 0.99 -0.75 4.13 4.64 1dmlC1 VAL 301 HB 0.21 -0.05 0.19 -0.04 2.12 2.43 1dmlC1 VAL 301 HG13 0.06 0.00 -0.29 -0.04 0.97 0.71 1dmlC1 VAL 301 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 1dmlC1 THR 302 H 0.00 0.49 0.23 -0.55 8.28 8.45 1dmlC1 THR 302 HA 0.01 0.20 0.95 -0.75 4.39 4.80 1dmlC1 THR 302 HB -0.00 -0.09 0.12 -0.04 4.32 4.30 1dmlC1 THR 302 HG23 -0.01 0.08 -0.17 -0.04 1.22 1.08 1dmlC1 ALA 303 H -0.00 0.75 0.23 -0.55 8.40 8.83 1dmlC1 ALA 303 HA 0.01 0.11 0.53 -0.75 4.34 4.23 1dmlC1 ALA 303 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.45 1dmlC1 THR 304 H -0.00 0.35 0.09 -0.55 8.28 8.17 1dmlC1 THR 304 HA -0.01 0.09 0.55 -0.75 4.39 4.26 1dmlC1 THR 304 HB -0.01 -0.00 -0.01 -0.04 4.32 4.26 1dmlC1 THR 304 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1dmlC1 GLY 305 H -0.02 0.17 0.16 -0.55 8.43 8.19 1dmlC1 GLY 305 HA2 -0.03 -0.01 0.27 -0.51 4.01 3.73 1dmlC1 GLY 305 HA3 -0.03 0.23 0.80 -0.51 4.01 4.49 1dmlC1 PRO 306 HA -0.05 0.08 0.53 -0.51 4.44 4.49 1dmlC1 PRO 306 HB2 -0.07 0.02 0.11 -0.04 2.28 2.31 1dmlC1 PRO 306 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 1dmlC1 PRO 306 HG2 -0.04 0.06 0.07 -0.04 2.03 2.08 1dmlC1 PRO 306 HG3 -0.04 0.01 0.05 -0.04 2.03 2.01 1dmlC1 PRO 306 HD2 -0.05 0.16 0.17 -0.04 3.68 3.92 1dmlC1 PRO 306 HD3 -0.03 0.07 0.18 -0.04 3.65 3.82 1dmlC1 ASN 307 H -0.08 0.15 -0.10 -0.55 8.53 7.95 1dmlC1 ASN 307 HA -0.09 0.23 0.86 -0.75 4.76 5.01 1dmlC1 ASN 307 HB2 -0.15 -0.02 0.15 -0.04 2.88 2.81 1dmlC1 ASN 307 HB3 -0.16 0.08 0.11 -0.04 2.79 2.78 1dmlC1 ASN 307 HD21 -0.13 -0.02 -0.10 -0.04 7.03 6.74 1dmlC1 ASN 307 HD22 -0.13 0.05 -0.06 -0.04 7.74 7.56 1dmlC1 ALA 308 H -0.06 0.21 -0.36 -0.55 8.40 7.63 1dmlC1 ALA 308 HA -0.08 0.09 0.49 -0.75 4.34 4.08 1dmlC1 ALA 308 HB3 -0.04 -0.04 -0.18 -0.04 1.41 1.11 1dmlC1 VAL 309 H -0.06 0.10 0.18 -0.55 8.24 7.91 1dmlC1 VAL 309 HA -0.04 0.18 0.74 -0.75 4.13 4.26 1dmlC1 VAL 309 HB -0.04 0.02 0.08 -0.04 2.12 2.14 1dmlC1 VAL 309 HG13 -0.10 0.01 -0.01 -0.04 0.97 0.83 1dmlC1 VAL 309 HG23 -0.03 -0.02 -0.09 -0.04 0.95 0.76 1dmlC1 SER 310 H 0.03 0.66 0.43 -0.55 8.46 9.03 1dmlC1 SER 310 HA 0.01 0.34 1.05 -0.75 4.49 5.14 1dmlC1 SER 310 HB2 0.06 -0.04 0.03 -0.04 3.95 3.96 1dmlC1 SER 310 HB3 0.02 -0.05 -0.15 -0.04 3.93 3.71 1dmlC1 ALA 311 H 0.01 0.48 0.31 -0.55 8.40 8.65 1dmlC1 ALA 311 HA -0.17 0.32 1.04 -0.75 4.34 4.77 1dmlC1 ALA 311 HB3 -0.17 -0.01 0.01 -0.04 1.41 1.20 1dmlC1 VAL 312 H -0.28 0.77 0.26 -0.55 8.24 8.44 1dmlC1 VAL 312 HA -0.18 0.24 1.27 -0.75 4.13 4.71 1dmlC1 VAL 312 HB -0.01 -0.03 0.09 -0.04 2.12 2.12 1dmlC1 VAL 312 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.59 1dmlC1 VAL 312 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.68 1dmlC1 PHE 313 H 0.06 0.76 0.33 -0.55 8.34 8.94 1dmlC1 PHE 313 HA -0.01 0.11 0.92 -0.75 4.62 4.89 1dmlC1 PHE 313 HB2 -0.07 0.02 0.05 -0.04 3.15 3.11 1dmlC1 PHE 313 HB3 -0.01 -0.08 0.08 -0.04 3.06 3.01 1dmlC1 PHE 313 HD2 -0.03 0.10 0.00 -0.04 7.28 7.31 1dmlC1 PHE 313 HE2 0.00 0.04 -0.14 -0.04 7.38 7.24 1dmlC1 PHE 313 HZ 0.01 0.05 -0.06 -0.04 7.32 7.28 1dmlC1 LEU 314 H 0.11 0.10 0.20 -0.55 8.37 8.24 1dmlC1 LEU 314 HA 0.03 0.20 0.95 -0.75 4.35 4.78 1dmlC1 LEU 314 HB2 0.04 -0.10 0.13 -0.04 1.64 1.66 1dmlC1 LEU 314 HB3 0.02 0.19 0.03 -0.04 1.64 1.85 1dmlC1 LEU 314 HG 0.01 -0.07 -0.01 -0.04 1.64 1.53 1dmlC1 LEU 314 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1dmlC1 LEU 314 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 1dmlC1 LEU 315 H 0.03 0.77 0.21 -0.55 8.37 8.83 1dmlC1 LEU 315 HA 0.04 0.00 0.78 -0.75 4.35 4.43 1dmlC1 LEU 315 HB2 0.03 0.05 -0.12 -0.04 1.64 1.56 1dmlC1 LEU 315 HB3 0.05 0.02 -0.00 -0.04 1.64 1.66 1dmlC1 LEU 315 HG 0.01 -0.08 -0.30 -0.04 1.64 1.23 1dmlC1 LEU 315 HD13 0.03 -0.01 -0.32 -0.04 0.93 0.59 1dmlC1 LEU 315 HD23 -0.02 -0.02 -0.29 -0.04 0.89 0.52 1dmlC1 LYS 316 H 0.04 0.48 0.30 -0.55 8.42 8.70 1dmlC1 LYS 316 HA 0.03 0.03 0.45 -0.75 4.32 4.08 1dmlC1 LYS 316 HB2 0.04 -0.07 0.15 -0.04 1.87 1.94 1dmlC1 LYS 316 HB3 0.03 0.10 0.05 -0.04 1.79 1.92 1dmlC1 LYS 316 HG2 0.03 -0.06 -0.07 -0.04 1.46 1.33 1dmlC1 LYS 316 HG3 0.03 -0.00 -0.04 -0.04 1.46 1.41 1dmlC1 LYS 316 HD2 0.02 0.04 0.04 -0.04 1.69 1.74 1dmlC1 LYS 316 HD3 0.03 0.03 0.03 -0.04 1.68 1.72 1dmlC1 LYS 316 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1dmlC1 LYS 316 HE3 0.03 -0.18 0.02 -0.04 2.99 2.82 1dmlC1 PRO 317 HA 0.02 0.12 0.67 -0.51 4.44 4.74 1dmlC1 PRO 317 HB2 0.02 0.06 0.08 -0.04 2.28 2.40 1dmlC1 PRO 317 HB3 0.02 0.09 0.24 -0.04 2.02 2.32 1dmlC1 PRO 317 HG2 0.02 -0.03 0.14 -0.04 2.03 2.12 1dmlC1 PRO 317 HG3 0.02 -0.01 0.11 -0.04 2.03 2.10 1dmlC1 PRO 317 HD2 0.02 -0.02 0.27 -0.04 3.68 3.92 1dmlC1 PRO 317 HD3 0.02 0.16 0.25 -0.04 3.65 4.03 1dmlC1 GLN 318 H 0.02 0.22 0.25 -0.55 8.47 8.42 1dmlC1 GLN 318 HA 0.03 0.15 0.92 -0.75 4.36 4.70 1dmlC1 GLN 318 HB2 0.03 0.05 0.04 -0.04 2.15 2.24 1dmlC1 GLN 318 HB3 0.03 -0.13 0.13 -0.04 2.02 2.02 1dmlC1 GLN 318 HG2 0.04 0.04 -0.09 -0.04 2.40 2.35 1dmlC1 GLN 318 HG3 0.03 0.09 0.07 -0.04 2.39 2.54 1dmlC1 GLN 318 HE21 0.08 -0.02 -0.02 -0.04 6.97 6.97 1dmlC1 GLN 318 HE22 0.06 -0.01 0.10 -0.04 7.69 7.80 1dmlC1 LYS 319 H 0.02 0.10 0.08 -0.55 8.42 8.06 1dmlC1 LYS 319 HA 0.02 0.02 0.21 -0.75 4.32 3.81 1dmlC1 LYS 319 HB2 0.02 0.41 0.39 -0.04 1.87 2.65 1dmlC1 LYS 319 HB3 0.02 -0.04 0.12 -0.04 1.79 1.84 1dmlC1 LYS 319 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.37 1dmlC1 LYS 319 HG3 0.02 -0.09 -0.32 -0.04 1.46 1.03 1dmlC1 LYS 319 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1dmlC1 LYS 319 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 1dmlC1 LYS 319 HE2 0.02 -0.05 -0.10 -0.04 2.99 2.81 1dmlC1 LYS 319 HE3 0.02 0.17 0.01 -0.04 2.99 3.15