============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 14 1.040 8.643 33.652 127.335 -99.200 -91.000 TRP6 14 1.020 8.245 34.601 129.456 -99.200 -91.000 TYR 18 0.840 4.071 32.847 129.100 -99.200 -91.000 PHE 27 1.000 5.994 31.455 134.324 -99.200 -91.000 PHE 32 1.000 3.098 41.633 137.806 -99.200 -91.000 PHE 36 1.000 3.130 42.904 144.123 -99.200 -91.000 PHE 46 1.000 2.398 46.607 139.896 -99.200 -91.000 PHE 59 1.000 -1.911 41.321 141.038 -99.200 -91.000 HIS 62 0.900 -0.778 44.555 135.788 -99.200 -91.000 HIS 89 0.900 1.439 50.962 122.467 -99.200 -91.000 HIS 94 0.900 5.058 50.073 131.895 -99.200 -91.000 PHE 104 1.000 11.014 49.843 134.254 -99.200 -91.000 HIS 118 0.900 8.139 27.707 136.410 -99.200 -91.000 PHE 122 1.000 18.160 31.482 134.467 -99.200 -91.000 HIS 125 0.900 25.996 38.183 130.194 -99.200 -91.000 TRP 127 1.040 16.846 33.690 130.528 -99.200 -91.000 TRP6 127 1.020 14.572 34.271 130.294 -99.200 -91.000 TYR 131 0.840 14.217 43.035 133.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2mA1 VAL 1 HA -0.02 -0.04 0.18 -0.75 4.13 3.50 2d2mA1 VAL 1 HB -0.06 -0.05 0.08 -0.04 2.12 2.05 2d2mA1 VAL 1 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.84 2d2mA1 VAL 1 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 2d2mA1 CYS 2 H -0.06 0.21 -0.01 -0.55 8.50 8.09 2d2mA1 CYS 2 HA -0.09 -0.03 0.38 -0.75 4.58 4.08 2d2mA1 CYS 2 HB2 -0.10 -0.00 -0.03 -0.04 2.97 2.80 2d2mA1 CYS 2 HB3 -0.08 0.06 0.17 -0.04 2.97 3.08 2d2mA1 ASN 3 H -0.04 0.25 0.14 -0.55 8.53 8.33 2d2mA1 ASN 3 HA -0.03 0.20 0.30 -0.75 4.76 4.47 2d2mA1 ASN 3 HB2 -0.02 -0.07 0.15 -0.04 2.88 2.90 2d2mA1 ASN 3 HB3 -0.01 0.18 0.08 -0.04 2.79 3.00 2d2mA1 ASN 3 HD21 0.02 -0.04 0.06 -0.04 7.03 7.03 2d2mA1 ASN 3 HD22 0.01 0.17 0.08 -0.04 7.74 7.97 2d2mA1 ARG 4 H -0.02 0.19 0.15 -0.55 8.46 8.22 2d2mA1 ARG 4 HA -0.03 0.15 0.35 -0.75 4.34 4.06 2d2mA1 ARG 4 HB2 -0.02 -0.07 0.14 -0.04 1.90 1.92 2d2mA1 ARG 4 HB3 -0.02 0.04 0.02 -0.04 1.80 1.80 2d2mA1 ARG 4 HG2 -0.02 0.00 0.14 -0.04 1.67 1.75 2d2mA1 ARG 4 HG3 -0.01 0.02 0.08 -0.04 1.67 1.71 2d2mA1 ARG 4 HD2 -0.02 0.01 0.09 -0.04 3.22 3.25 2d2mA1 ARG 4 HD3 -0.02 0.05 0.07 -0.04 3.22 3.28 2d2mA1 LEU 5 H -0.02 0.06 -0.22 -0.55 8.37 7.65 2d2mA1 LEU 5 HA -0.02 0.17 0.67 -0.75 4.35 4.42 2d2mA1 LEU 5 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.64 2d2mA1 LEU 5 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 2d2mA1 LEU 5 HG -0.01 -0.04 0.03 -0.04 1.64 1.58 2d2mA1 LEU 5 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 2d2mA1 LEU 5 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.79 2d2mA1 GLU 6 H -0.03 0.11 -0.09 -0.55 8.60 8.04 2d2mA1 GLU 6 HA -0.05 -0.02 0.42 -0.75 4.29 3.89 2d2mA1 GLU 6 HB2 -0.08 0.10 0.01 -0.04 2.09 2.09 2d2mA1 GLU 6 HB3 -0.10 0.03 0.15 -0.04 1.99 2.03 2d2mA1 GLU 6 HG2 0.02 -0.04 0.07 -0.04 2.34 2.34 2d2mA1 GLU 6 HG3 -0.01 -0.07 0.09 -0.04 2.34 2.31 2d2mA1 GLN 7 H -0.07 0.33 -0.73 -0.55 8.47 7.45 2d2mA1 GLN 7 HA -0.16 0.06 0.42 -0.75 4.36 3.92 2d2mA1 GLN 7 HB2 -0.06 0.18 -0.04 -0.04 2.15 2.19 2d2mA1 GLN 7 HB3 -0.08 -0.05 -0.10 -0.04 2.02 1.75 2d2mA1 GLN 7 HG2 -0.10 -0.06 -0.12 -0.04 2.40 2.08 2d2mA1 GLN 7 HG3 -0.08 0.16 -0.35 -0.04 2.39 2.07 2d2mA1 GLN 7 HE21 -0.04 -0.10 -0.13 -0.04 6.97 6.65 2d2mA1 GLN 7 HE22 -0.05 0.11 -0.40 -0.04 7.69 7.31 2d2mA1 ILE 8 H -0.05 0.29 -0.23 -0.55 8.25 7.71 2d2mA1 ILE 8 HA -0.03 0.06 0.39 -0.75 4.18 3.85 2d2mA1 ILE 8 HB -0.01 -0.07 0.22 -0.04 1.89 1.99 2d2mA1 ILE 8 HG12 -0.02 0.00 0.12 -0.04 1.49 1.55 2d2mA1 ILE 8 HG13 -0.03 0.11 0.40 -0.04 1.21 1.65 2d2mA1 ILE 8 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.86 2d2mA1 ILE 8 HD13 -0.01 -0.03 0.07 -0.04 0.88 0.87 2d2mA1 LEU 9 H -0.03 0.31 0.00 -0.55 8.37 8.10 2d2mA1 LEU 9 HA 0.04 0.03 0.31 -0.75 4.35 3.97 2d2mA1 LEU 9 HB2 -0.06 0.04 0.09 -0.04 1.64 1.67 2d2mA1 LEU 9 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.58 2d2mA1 LEU 9 HG 0.00 0.06 0.08 -0.04 1.64 1.74 2d2mA1 LEU 9 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2d2mA1 LEU 9 HD23 0.04 0.00 0.00 -0.04 0.89 0.90 2d2mA1 VAL 10 H -0.23 0.34 -0.36 -0.55 8.24 7.44 2d2mA1 VAL 10 HA -0.60 -0.04 0.30 -0.75 4.13 3.03 2d2mA1 VAL 10 HB -0.42 0.13 0.12 -0.04 2.12 1.90 2d2mA1 VAL 10 HG13 -1.16 -0.01 -0.14 -0.04 0.97 -0.39 2d2mA1 VAL 10 HG23 -0.89 0.01 -0.06 -0.04 0.95 -0.04 2d2mA1 LYS 11 H -0.13 0.68 -0.02 -0.55 8.42 8.39 2d2mA1 LYS 11 HA 0.02 -0.02 0.40 -0.75 4.32 3.96 2d2mA1 LYS 11 HB2 -0.01 0.04 0.21 -0.04 1.87 2.07 2d2mA1 LYS 11 HB3 0.03 -0.07 0.03 -0.04 1.79 1.74 2d2mA1 LYS 11 HG2 -0.09 -0.00 0.06 -0.04 1.46 1.39 2d2mA1 LYS 11 HG3 -0.10 0.47 0.19 -0.04 1.46 1.98 2d2mA1 LYS 11 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.55 2d2mA1 LYS 11 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.52 2d2mA1 LYS 11 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 2d2mA1 LYS 11 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.95 2d2mA1 THR 12 H 0.05 0.64 -0.09 -0.55 8.28 8.33 2d2mA1 THR 12 HA 0.10 0.02 0.44 -0.75 4.39 4.20 2d2mA1 THR 12 HB 0.08 -0.04 0.03 -0.04 4.32 4.34 2d2mA1 THR 12 HG23 0.04 0.01 0.01 -0.04 1.22 1.24 2d2mA1 GLN 13 H 0.22 0.68 -0.02 -0.55 8.47 8.80 2d2mA1 GLN 13 HA 0.25 0.03 0.50 -0.75 4.36 4.39 2d2mA1 GLN 13 HB2 0.62 0.09 0.10 -0.04 2.15 2.92 2d2mA1 GLN 13 HB3 0.73 -0.03 0.00 -0.04 2.02 2.68 2d2mA1 GLN 13 HG2 0.32 0.17 0.08 -0.04 2.40 2.94 2d2mA1 GLN 13 HG3 0.25 -0.04 -0.00 -0.04 2.39 2.56 2d2mA1 GLN 13 HE21 0.17 -0.15 -0.07 -0.04 6.97 6.87 2d2mA1 GLN 13 HE22 0.16 0.06 -0.05 -0.04 7.69 7.82 2d2mA1 TRP 14 H 0.49 0.63 -0.16 -0.55 7.97 8.38 2d2mA1 TRP 14 HA 0.43 0.01 0.53 -0.75 4.62 4.83 2d2mA1 TRP 14 HB2 0.32 -0.01 0.08 -0.04 3.23 3.58 2d2mA1 TRP 14 HB3 0.11 0.16 0.18 -0.04 3.23 3.64 2d2mA1 TRP 14 HD1 0.10 0.04 -0.10 -0.04 7.22 7.22 2d2mA1 TRP 14 HE1 0.01 0.01 -0.03 -0.04 10.20 10.14 2d2mA1 TRP 14 HE3 0.57 -0.00 0.02 -0.04 7.59 8.14 2d2mA1 TRP 14 HZ2 -1.02 0.23 -0.01 -0.04 7.44 6.60 2d2mA1 TRP 14 HZ3 0.16 -0.01 0.00 -0.04 7.13 7.24 2d2mA1 TRP 14 HH2 -0.15 -0.03 0.00 -0.04 7.19 6.97 2d2mA1 ALA 15 H 0.27 0.52 -0.10 -0.55 8.40 8.54 2d2mA1 ALA 15 HA -0.02 -0.00 0.47 -0.75 4.34 4.04 2d2mA1 ALA 15 HB3 0.09 0.05 0.15 -0.04 1.41 1.67 2d2mA1 GLN 16 H 0.09 0.59 -0.09 -0.55 8.47 8.53 2d2mA1 GLN 16 HA -0.01 -0.01 0.36 -0.75 4.36 3.95 2d2mA1 GLN 16 HB2 0.11 0.07 0.12 -0.04 2.15 2.41 2d2mA1 GLN 16 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 2d2mA1 GLN 16 HG2 0.05 -0.06 0.06 -0.04 2.40 2.40 2d2mA1 GLN 16 HG3 0.10 0.45 0.08 -0.04 2.39 2.98 2d2mA1 GLN 16 HE21 0.06 -0.05 -0.00 -0.04 6.97 6.93 2d2mA1 GLN 16 HE22 0.05 0.01 0.00 -0.04 7.69 7.71 2d2mA1 SER 17 H -0.07 0.21 -0.54 -0.55 8.46 7.51 2d2mA1 SER 17 HA -0.10 0.27 0.90 -0.75 4.49 4.80 2d2mA1 SER 17 HB2 -0.15 -0.04 0.01 -0.04 3.95 3.73 2d2mA1 SER 17 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.90 2d2mA1 TYR 18 H -0.64 0.36 0.20 -0.55 8.29 7.66 2d2mA1 TYR 18 HA -1.64 -0.03 0.41 -0.75 4.56 2.54 2d2mA1 TYR 18 HB2 -2.27 -0.08 0.12 -0.04 3.06 0.79 2d2mA1 TYR 18 HB3 -1.96 0.17 0.13 -0.04 2.98 1.28 2d2mA1 TYR 18 HD2 -0.64 -0.03 -0.07 -0.04 7.15 6.37 2d2mA1 TYR 18 HE2 0.09 -0.07 -0.06 -0.04 6.85 6.77 2d2mA1 GLY 19 H -0.40 0.29 0.02 -0.55 8.43 7.80 2d2mA1 GLY 19 HA2 -0.39 -0.03 0.47 -0.51 4.01 3.55 2d2mA1 GLY 19 HA3 -0.20 0.02 0.42 -0.51 4.01 3.73 2d2mA1 GLU 20 H -0.18 0.35 -0.09 -0.55 8.60 8.14 2d2mA1 GLU 20 HA -0.12 -0.04 0.32 -0.75 4.29 3.69 2d2mA1 GLU 20 HB2 -0.10 0.31 0.05 -0.04 2.09 2.31 2d2mA1 GLU 20 HB3 -0.06 -0.09 0.03 -0.04 1.99 1.82 2d2mA1 GLU 20 HG2 -0.05 -0.09 0.04 -0.04 2.34 2.20 2d2mA1 GLU 20 HG3 -0.06 -0.03 0.06 -0.04 2.34 2.26 2d2mA1 ALA 21 H -0.34 0.30 -0.63 -0.55 8.40 7.19 2d2mA1 ALA 21 HA -0.08 -0.09 0.27 -0.75 4.34 3.69 2d2mA1 ALA 21 HB3 -0.47 0.05 -0.01 -0.04 1.41 0.94 2d2mA1 GLU 22 H -0.03 -0.00 0.09 -0.55 8.60 8.12 2d2mA1 GLU 22 HA -0.06 0.18 0.52 -0.75 4.29 4.18 2d2mA1 GLU 22 HB2 -0.01 0.06 0.15 -0.04 2.09 2.25 2d2mA1 GLU 22 HB3 0.00 -0.18 0.24 -0.04 1.99 2.01 2d2mA1 GLU 22 HG2 -0.02 -0.03 -0.09 -0.04 2.34 2.16 2d2mA1 GLU 22 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 2d2mA1 ASN 23 H -0.01 0.10 0.09 -0.55 8.53 8.17 2d2mA1 ASN 23 HA -0.05 0.29 0.97 -0.75 4.76 5.21 2d2mA1 ASN 23 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.88 2d2mA1 ASN 23 HB3 -0.01 0.11 0.03 -0.04 2.79 2.87 2d2mA1 ASN 23 HD21 0.02 0.08 0.02 -0.04 7.03 7.11 2d2mA1 ASN 23 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 2d2mA1 ARG 24 H -0.10 0.37 0.06 -0.55 8.46 8.24 2d2mA1 ARG 24 HA 0.02 0.08 0.31 -0.75 4.34 3.99 2d2mA1 ARG 24 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.90 2d2mA1 ARG 24 HB3 0.13 -0.01 -0.01 -0.04 1.80 1.87 2d2mA1 ARG 24 HG2 -0.65 0.10 0.02 -0.04 1.67 1.11 2d2mA1 ARG 24 HG3 -0.30 0.09 0.05 -0.04 1.67 1.47 2d2mA1 ARG 24 HD2 -0.12 -0.05 0.02 -0.04 3.22 3.02 2d2mA1 ARG 24 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.07 2d2mA1 ALA 25 H 0.02 0.12 -0.30 -0.55 8.40 7.69 2d2mA1 ALA 25 HA 0.03 0.06 0.30 -0.75 4.34 3.97 2d2mA1 ALA 25 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2d2mA1 ALA 26 H 0.05 0.49 -0.27 -0.55 8.40 8.12 2d2mA1 ALA 26 HA 0.04 0.08 0.58 -0.75 4.34 4.30 2d2mA1 ALA 26 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 2d2mA1 PHE 27 H 0.19 0.30 0.02 -0.55 8.34 8.31 2d2mA1 PHE 27 HA 0.01 0.03 0.34 -0.75 4.62 4.25 2d2mA1 PHE 27 HB2 -0.06 -0.02 0.02 -0.04 3.15 3.04 2d2mA1 PHE 27 HB3 -0.01 0.03 0.12 -0.04 3.06 3.15 2d2mA1 PHE 27 HD2 -0.14 -0.01 -0.14 -0.04 7.28 6.95 2d2mA1 PHE 27 HE2 -0.80 0.02 -0.11 -0.04 7.38 6.46 2d2mA1 PHE 27 HZ -0.36 -0.03 -0.09 -0.04 7.32 6.80 2d2mA1 SER 28 H 0.20 1.22 -0.08 -0.55 8.46 9.25 2d2mA1 SER 28 HA 0.12 0.02 0.39 -0.75 4.49 4.26 2d2mA1 SER 28 HB2 0.04 0.03 -0.05 -0.04 3.95 3.94 2d2mA1 SER 28 HB3 0.03 -0.09 -0.33 -0.04 3.93 3.49 2d2mA1 ARG 29 H 0.03 0.51 -0.16 -0.55 8.46 8.28 2d2mA1 ARG 29 HA 0.00 -0.03 0.40 -0.75 4.34 3.96 2d2mA1 ARG 29 HB2 0.03 0.22 0.26 -0.04 1.90 2.37 2d2mA1 ARG 29 HB3 0.04 0.01 0.15 -0.04 1.80 1.97 2d2mA1 ARG 29 HG2 0.14 -0.09 -0.07 -0.04 1.67 1.61 2d2mA1 ARG 29 HG3 0.19 0.02 0.06 -0.04 1.67 1.89 2d2mA1 ARG 29 HD2 0.07 -0.05 -0.07 -0.04 3.22 3.12 2d2mA1 ARG 29 HD3 0.13 -0.12 -0.36 -0.04 3.22 2.83 2d2mA1 ASP 30 H -0.02 0.89 -0.15 -0.55 8.40 8.58 2d2mA1 ASP 30 HA -0.03 -0.04 0.35 -0.75 4.63 4.15 2d2mA1 ASP 30 HB2 -0.16 0.15 0.13 -0.04 2.71 2.79 2d2mA1 ASP 30 HB3 -0.11 -0.05 -0.03 -0.04 2.70 2.47 2d2mA1 LEU 31 H -0.16 0.48 -0.31 -0.55 8.37 7.84 2d2mA1 LEU 31 HA -0.25 0.02 0.39 -0.75 4.35 3.76 2d2mA1 LEU 31 HB2 -0.28 0.06 0.14 -0.04 1.64 1.52 2d2mA1 LEU 31 HB3 -0.05 0.21 0.23 -0.04 1.64 1.99 2d2mA1 LEU 31 HG -0.45 -0.05 -0.26 -0.04 1.64 0.85 2d2mA1 LEU 31 HD13 -0.23 -0.01 -0.14 -0.04 0.93 0.52 2d2mA1 LEU 31 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2d2mA1 PHE 32 H 0.15 0.44 -0.02 -0.55 8.34 8.35 2d2mA1 PHE 32 HA -0.39 -0.04 0.36 -0.75 4.62 3.80 2d2mA1 PHE 32 HB2 -0.19 0.12 0.12 -0.04 3.15 3.16 2d2mA1 PHE 32 HB3 -0.53 -0.03 -0.02 -0.04 3.06 2.44 2d2mA1 PHE 32 HD2 -0.42 0.11 0.02 -0.04 7.28 6.95 2d2mA1 PHE 32 HE2 -0.29 0.01 -0.02 -0.04 7.38 7.04 2d2mA1 PHE 32 HZ -0.13 0.00 -0.05 -0.04 7.32 7.10 2d2mA1 SER 33 H -0.07 0.44 -0.54 -0.55 8.46 7.74 2d2mA1 SER 33 HA -0.05 -0.04 0.36 -0.75 4.49 4.01 2d2mA1 SER 33 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2d2mA1 SER 33 HB3 -0.05 0.37 0.22 -0.04 3.93 4.42 2d2mA1 GLU 34 H -0.13 0.52 -0.08 -0.55 8.60 8.37 2d2mA1 GLU 34 HA -0.04 -0.01 0.38 -0.75 4.29 3.87 2d2mA1 GLU 34 HB2 -0.14 0.16 0.21 -0.04 2.09 2.29 2d2mA1 GLU 34 HB3 -0.13 -0.05 0.06 -0.04 1.99 1.83 2d2mA1 GLU 34 HG2 -0.10 0.05 -0.02 -0.04 2.34 2.23 2d2mA1 GLU 34 HG3 -0.06 -0.05 -0.05 -0.04 2.34 2.13 2d2mA1 LEU 35 H -0.23 0.47 -0.03 -0.55 8.37 8.04 2d2mA1 LEU 35 HA -0.06 0.01 0.21 -0.75 4.35 3.75 2d2mA1 LEU 35 HB2 -0.33 -0.01 0.04 -0.04 1.64 1.30 2d2mA1 LEU 35 HB3 -0.38 0.12 0.03 -0.04 1.64 1.37 2d2mA1 LEU 35 HG 0.23 -0.00 -0.25 -0.04 1.64 1.57 2d2mA1 LEU 35 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2d2mA1 LEU 35 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.74 2d2mA1 PHE 36 H -0.08 0.48 -0.65 -0.55 8.34 7.54 2d2mA1 PHE 36 HA 0.08 0.04 0.42 -0.75 4.62 4.40 2d2mA1 PHE 36 HB2 0.04 0.24 0.16 -0.04 3.15 3.54 2d2mA1 PHE 36 HB3 0.04 -0.11 0.01 -0.04 3.06 2.96 2d2mA1 PHE 36 HD2 0.10 -0.02 -0.16 -0.04 7.28 7.15 2d2mA1 PHE 36 HE2 0.15 -0.02 -0.14 -0.04 7.38 7.33 2d2mA1 PHE 36 HZ 0.06 -0.03 -0.06 -0.04 7.32 7.25 2d2mA1 ASN 37 H 0.12 0.56 0.15 -0.55 8.53 8.81 2d2mA1 ASN 37 HA 0.08 -0.03 0.43 -0.75 4.76 4.49 2d2mA1 ASN 37 HB2 0.02 0.06 0.16 -0.04 2.88 3.09 2d2mA1 ASN 37 HB3 0.03 -0.06 0.07 -0.04 2.79 2.78 2d2mA1 ASN 37 HD21 0.03 -0.05 -0.02 -0.04 7.03 6.95 2d2mA1 ASN 37 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2d2mA1 ILE 38 H 0.06 0.47 -0.52 -0.55 8.25 7.71 2d2mA1 ILE 38 HA 0.03 0.16 0.85 -0.75 4.18 4.46 2d2mA1 ILE 38 HB 0.01 -0.06 0.06 -0.04 1.89 1.86 2d2mA1 ILE 38 HG12 0.01 0.10 -0.25 -0.04 1.49 1.31 2d2mA1 ILE 38 HG13 0.03 0.00 -0.39 -0.04 1.21 0.81 2d2mA1 ILE 38 HG23 -0.01 0.03 -0.21 -0.04 0.93 0.70 2d2mA1 ILE 38 HD13 -0.03 0.02 -0.14 -0.04 0.88 0.69 2d2mA1 GLN 39 H 0.10 0.33 -0.46 -0.55 8.47 7.89 2d2mA1 GLN 39 HA 0.06 -0.00 0.48 -0.75 4.36 4.15 2d2mA1 GLN 39 HB2 0.07 0.13 -0.05 -0.04 2.15 2.26 2d2mA1 GLN 39 HB3 0.11 0.20 0.11 -0.04 2.02 2.41 2d2mA1 GLN 39 HG2 0.10 -0.20 -0.01 -0.04 2.40 2.25 2d2mA1 GLN 39 HG3 0.07 -0.03 0.01 -0.04 2.39 2.39 2d2mA1 GLN 39 HE21 0.09 -0.03 -0.76 -0.04 6.97 6.22 2d2mA1 GLN 39 HE22 0.07 0.06 -0.09 -0.04 7.69 7.68 2d2mA1 GLY 40 H 0.05 0.18 0.08 -0.55 8.43 8.20 2d2mA1 GLY 40 HA2 0.05 0.13 0.52 -0.51 4.01 4.19 2d2mA1 GLY 40 HA3 0.02 0.05 0.36 -0.51 4.01 3.94 2d2mA1 SER 41 H 0.03 0.10 -0.29 -0.55 8.46 7.76 2d2mA1 SER 41 HA -0.00 0.06 0.32 -0.75 4.49 4.11 2d2mA1 SER 41 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 2d2mA1 SER 41 HB3 0.02 0.01 0.07 -0.04 3.93 3.98 2d2mA1 SER 42 H 0.08 0.51 -0.58 -0.55 8.46 7.91 2d2mA1 SER 42 HA 0.02 0.13 0.74 -0.75 4.49 4.63 2d2mA1 SER 42 HB2 0.29 -0.04 -0.01 -0.04 3.95 4.14 2d2mA1 SER 42 HB3 0.15 -0.07 0.00 -0.04 3.93 3.97 2d2mA1 ARG 43 H -0.11 0.40 0.04 -0.55 8.46 8.24 2d2mA1 ARG 43 HA -1.36 0.05 0.29 -0.75 4.34 2.57 2d2mA1 ARG 43 HB2 -0.55 0.04 0.19 -0.04 1.90 1.54 2d2mA1 ARG 43 HB3 -0.33 0.02 0.05 -0.04 1.80 1.50 2d2mA1 ARG 43 HG2 -0.54 -0.04 -0.15 -0.04 1.67 0.91 2d2mA1 ARG 43 HG3 -1.86 0.00 0.02 -0.04 1.67 -0.21 2d2mA1 ARG 43 HD2 -0.20 0.01 0.00 -0.04 3.22 2.99 2d2mA1 ARG 43 HD3 -0.20 -0.01 -0.05 -0.04 3.22 2.92 2d2mA1 ALA 44 H -0.12 0.23 -0.43 -0.55 8.40 7.53 2d2mA1 ALA 44 HA -0.08 0.07 0.46 -0.75 4.34 4.03 2d2mA1 ALA 44 HB3 -0.06 0.03 0.01 -0.04 1.41 1.35 2d2mA1 LEU 45 H -0.07 0.63 -0.38 -0.55 8.37 8.00 2d2mA1 LEU 45 HA -0.14 0.03 0.44 -0.75 4.35 3.93 2d2mA1 LEU 45 HB2 -0.12 -0.03 0.22 -0.04 1.64 1.67 2d2mA1 LEU 45 HB3 -0.45 0.13 0.10 -0.04 1.64 1.38 2d2mA1 LEU 45 HG -0.38 -0.03 0.05 -0.04 1.64 1.24 2d2mA1 LEU 45 HD13 -0.09 0.00 0.08 -0.04 0.93 0.88 2d2mA1 LEU 45 HD23 -0.07 -0.00 0.02 -0.04 0.89 0.79 2d2mA1 PHE 46 H 0.07 0.29 -0.78 -0.55 8.34 7.37 2d2mA1 PHE 46 HA 0.00 0.16 0.80 -0.75 4.62 4.83 2d2mA1 PHE 46 HB2 0.14 0.14 0.03 -0.04 3.15 3.41 2d2mA1 PHE 46 HB3 0.09 -0.10 0.11 -0.04 3.06 3.12 2d2mA1 PHE 46 HD2 0.11 0.03 -0.08 -0.04 7.28 7.29 2d2mA1 PHE 46 HE2 0.49 -0.01 -0.14 -0.04 7.38 7.68 2d2mA1 PHE 46 HZ 0.36 -0.01 -0.10 -0.04 7.32 7.53 2d2mA1 SER 47 H -0.01 0.44 -0.29 -0.55 8.46 8.06 2d2mA1 SER 47 HA 0.00 -0.03 0.35 -0.75 4.49 4.06 2d2mA1 SER 47 HB2 -0.02 -0.04 0.11 -0.04 3.95 3.96 2d2mA1 SER 47 HB3 -0.03 0.21 0.18 -0.04 3.93 4.25 2d2mA1 GLY 48 H 0.03 0.06 -0.55 -0.55 8.43 7.42 2d2mA1 GLY 48 HA2 0.01 0.13 0.52 -0.51 4.01 4.16 2d2mA1 GLY 48 HA3 0.01 0.06 0.26 -0.51 4.01 3.83 2d2mA1 VAL 49 H 0.05 0.12 -0.07 -0.55 8.24 7.79 2d2mA1 VAL 49 HA 0.05 0.09 0.27 -0.75 4.13 3.79 2d2mA1 VAL 49 HB 0.06 0.02 0.13 -0.04 2.12 2.29 2d2mA1 VAL 49 HG13 -0.13 -0.00 0.03 -0.04 0.97 0.83 2d2mA1 VAL 49 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 2d2mA1 GLY 50 H 0.05 0.55 -0.75 -0.55 8.43 7.73 2d2mA1 GLY 50 HA2 0.01 0.04 0.27 -0.51 4.01 3.83 2d2mA1 GLY 50 HA3 0.05 -0.04 0.33 -0.51 4.01 3.85 2d2mA1 VAL 51 H -0.01 0.29 -0.24 -0.55 8.24 7.74 2d2mA1 VAL 51 HA -0.72 0.09 0.22 -0.75 4.13 2.97 2d2mA1 VAL 51 HB -0.26 -0.01 -0.10 -0.04 2.12 1.71 2d2mA1 VAL 51 HG13 0.06 0.04 -0.04 -0.04 0.97 0.98 2d2mA1 VAL 51 HG23 -0.04 0.05 -0.20 -0.04 0.95 0.72 2d2mA1 ASP 52 H -0.08 0.05 -0.37 -0.55 8.40 7.46 2d2mA1 ASP 52 HA -0.09 0.05 0.28 -0.75 4.63 4.12 2d2mA1 ASP 52 HB2 -0.04 -0.03 -0.02 -0.04 2.71 2.59 2d2mA1 ASP 52 HB3 -0.04 0.02 -0.02 -0.04 2.70 2.62 2d2mA1 ASP 53 H -0.08 0.33 -0.58 -0.55 8.40 7.52 2d2mA1 ASP 53 HA -0.05 0.17 0.91 -0.75 4.63 4.90 2d2mA1 ASP 53 HB2 -0.02 0.07 -0.12 -0.04 2.71 2.61 2d2mA1 ASP 53 HB3 -0.00 -0.02 0.13 -0.04 2.70 2.76 2d2mA1 MET 54 H -0.08 0.25 0.07 -0.55 8.47 8.16 2d2mA1 MET 54 HA -0.09 0.10 0.38 -0.75 4.52 4.16 2d2mA1 MET 54 HB2 0.05 -0.02 0.04 -0.04 2.15 2.19 2d2mA1 MET 54 HB3 0.25 0.01 0.06 -0.04 2.03 2.30 2d2mA1 MET 54 HG2 -0.61 0.02 0.02 -0.04 2.63 2.01 2d2mA1 MET 54 HG3 -0.13 0.08 0.06 -0.04 2.56 2.52 2d2mA1 MET 54 HE3 0.07 -0.00 0.00 -0.04 2.10 2.13 2d2mA1 ASN 55 H 0.05 0.05 -0.32 -0.55 8.53 7.76 2d2mA1 ASN 55 HA 0.08 0.16 0.60 -0.75 4.76 4.85 2d2mA1 ASN 55 HB2 0.03 -0.02 -0.01 -0.04 2.88 2.84 2d2mA1 ASN 55 HB3 0.04 0.01 0.10 -0.04 2.79 2.89 2d2mA1 ASN 55 HD21 0.03 0.04 -0.02 -0.04 7.03 7.03 2d2mA1 ASN 55 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 2d2mA1 SER 56 H 0.09 0.44 -0.37 -0.55 8.46 8.08 2d2mA1 SER 56 HA 0.05 0.07 0.46 -0.75 4.49 4.31 2d2mA1 SER 56 HB2 0.06 -0.16 0.16 -0.04 3.95 3.97 2d2mA1 SER 56 HB3 0.05 0.06 0.18 -0.04 3.93 4.17 2d2mA1 ALA 57 H 0.04 0.16 0.19 -0.55 8.40 8.24 2d2mA1 ALA 57 HA 0.03 0.12 0.43 -0.75 4.34 4.17 2d2mA1 ALA 57 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2d2mA1 ALA 58 H 0.05 0.03 -0.11 -0.55 8.40 7.83 2d2mA1 ALA 58 HA 0.04 0.07 0.34 -0.75 4.34 4.03 2d2mA1 ALA 58 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 2d2mA1 PHE 59 H 0.19 0.06 -0.19 -0.55 8.34 7.84 2d2mA1 PHE 59 HA -0.02 0.16 0.42 -0.75 4.62 4.42 2d2mA1 PHE 59 HB2 -0.00 0.24 -0.00 -0.04 3.15 3.34 2d2mA1 PHE 59 HB3 -0.01 0.06 0.08 -0.04 3.06 3.15 2d2mA1 PHE 59 HD2 -0.05 0.20 -0.02 -0.04 7.28 7.38 2d2mA1 PHE 59 HE2 -0.14 0.00 -0.04 -0.04 7.38 7.16 2d2mA1 PHE 59 HZ -0.21 -0.01 -0.05 -0.04 7.32 7.00 2d2mA1 THR 60 H 0.06 0.60 -0.18 -0.55 8.28 8.21 2d2mA1 THR 60 HA -0.21 -0.01 0.37 -0.75 4.39 3.79 2d2mA1 THR 60 HB -0.01 0.02 0.04 -0.04 4.32 4.33 2d2mA1 THR 60 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.16 2d2mA1 ALA 61 H -0.03 0.54 -0.39 -0.55 8.40 7.97 2d2mA1 ALA 61 HA -0.04 -0.05 0.38 -0.75 4.34 3.88 2d2mA1 ALA 61 HB3 -0.00 0.07 0.12 -0.04 1.41 1.56 2d2mA1 HIS 62 H -0.10 0.42 -0.23 -0.55 8.41 7.96 2d2mA1 HIS 62 HA -0.15 0.00 0.44 -0.75 4.63 4.17 2d2mA1 HIS 62 HB2 -0.16 -0.02 0.14 -0.04 3.26 3.18 2d2mA1 HIS 62 HB3 -0.60 0.23 0.22 -0.04 3.20 3.02 2d2mA1 HIS 62 HD2 -1.29 0.01 -0.11 -0.04 6.97 5.53 2d2mA1 HIS 62 HE1 0.14 0.04 -0.04 -0.04 7.75 7.85 2d2mA1 CYS 63 H -0.64 0.50 -0.00 -0.55 8.50 7.80 2d2mA1 CYS 63 HA -0.77 0.00 0.36 -0.75 4.58 3.41 2d2mA1 CYS 63 HB2 -0.29 0.09 0.01 -0.04 2.97 2.74 2d2mA1 CYS 63 HB3 -0.17 -0.05 -0.27 -0.04 2.97 2.45 2d2mA1 LEU 64 H -0.17 0.57 -0.36 -0.55 8.37 7.87 2d2mA1 LEU 64 HA 0.04 -0.03 0.38 -0.75 4.35 3.98 2d2mA1 LEU 64 HB2 -0.04 0.24 0.14 -0.04 1.64 1.94 2d2mA1 LEU 64 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 2d2mA1 LEU 64 HG -0.04 0.13 0.01 -0.04 1.64 1.71 2d2mA1 LEU 64 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2d2mA1 LEU 64 HD23 0.05 -0.04 -0.13 -0.04 0.89 0.73 2d2mA1 ARG 65 H -0.11 0.50 -0.05 -0.55 8.46 8.24 2d2mA1 ARG 65 HA 0.00 0.01 0.37 -0.75 4.34 3.96 2d2mA1 ARG 65 HB2 -0.12 0.10 0.08 -0.04 1.90 1.93 2d2mA1 ARG 65 HB3 -0.00 -0.05 0.09 -0.04 1.80 1.80 2d2mA1 ARG 65 HG2 -0.01 -0.07 0.09 -0.04 1.67 1.64 2d2mA1 ARG 65 HG3 -0.07 0.26 0.21 -0.04 1.67 2.03 2d2mA1 ARG 65 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 2d2mA1 ARG 65 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 2d2mA1 VAL 66 H -0.16 0.42 -0.42 -0.55 8.24 7.53 2d2mA1 VAL 66 HA 0.02 0.07 0.58 -0.75 4.13 4.05 2d2mA1 VAL 66 HB 0.13 0.13 0.17 -0.04 2.12 2.51 2d2mA1 VAL 66 HG13 0.12 -0.01 -0.12 -0.04 0.97 0.92 2d2mA1 VAL 66 HG23 -0.12 0.06 -0.03 -0.04 0.95 0.82 2d2mA1 THR 67 H 0.08 0.72 0.15 -0.55 8.28 8.68 2d2mA1 THR 67 HA 0.15 0.01 0.40 -0.75 4.39 4.20 2d2mA1 THR 67 HB 0.14 -0.03 0.06 -0.04 4.32 4.45 2d2mA1 THR 67 HG23 0.20 0.07 0.07 -0.04 1.22 1.52 2d2mA1 GLY 68 H 0.07 0.39 -0.63 -0.55 8.43 7.71 2d2mA1 GLY 68 HA2 0.16 0.04 0.50 -0.51 4.01 4.20 2d2mA1 GLY 68 HA3 0.09 0.09 0.24 -0.51 4.01 3.92 2d2mA1 ALA 69 H 0.03 0.58 -0.04 -0.55 8.40 8.42 2d2mA1 ALA 69 HA 0.02 -0.00 0.45 -0.75 4.34 4.05 2d2mA1 ALA 69 HB3 0.04 0.02 0.17 -0.04 1.41 1.60 2d2mA1 LEU 70 H -0.02 1.13 0.09 -0.55 8.37 9.02 2d2mA1 LEU 70 HA -0.17 -0.03 0.28 -0.75 4.35 3.67 2d2mA1 LEU 70 HB2 -0.07 0.07 0.14 -0.04 1.64 1.74 2d2mA1 LEU 70 HB3 -0.56 -0.05 -0.04 -0.04 1.64 0.95 2d2mA1 LEU 70 HG -0.03 0.03 -0.00 -0.04 1.64 1.59 2d2mA1 LEU 70 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 2d2mA1 LEU 70 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 2d2mA1 ASN 71 H -0.05 0.21 -1.15 -0.55 8.53 7.00 2d2mA1 ASN 71 HA -0.32 -0.01 0.63 -0.75 4.76 4.31 2d2mA1 ASN 71 HB2 0.30 0.14 0.11 -0.04 2.88 3.39 2d2mA1 ASN 71 HB3 0.18 0.18 0.20 -0.04 2.79 3.31 2d2mA1 ASN 71 HD21 0.26 -0.05 -0.08 -0.04 7.03 7.12 2d2mA1 ASN 71 HD22 0.19 0.06 -0.20 -0.04 7.74 7.74 2d2mA1 ARG 72 H 0.01 0.66 0.18 -0.55 8.46 8.76 2d2mA1 ARG 72 HA 0.02 -0.01 0.37 -0.75 4.34 3.96 2d2mA1 ARG 72 HB2 0.01 -0.07 0.14 -0.04 1.90 1.94 2d2mA1 ARG 72 HB3 0.03 0.08 0.15 -0.04 1.80 2.02 2d2mA1 ARG 72 HG2 0.01 0.05 0.09 -0.04 1.67 1.78 2d2mA1 ARG 72 HG3 -0.01 -0.03 -0.37 -0.04 1.67 1.23 2d2mA1 ARG 72 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2d2mA1 ARG 72 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 2d2mA1 LEU 73 H -0.12 0.24 -0.87 -0.55 8.37 7.08 2d2mA1 LEU 73 HA -0.06 0.13 0.78 -0.75 4.35 4.44 2d2mA1 LEU 73 HB2 -0.14 0.13 -0.03 -0.04 1.64 1.56 2d2mA1 LEU 73 HB3 -0.11 -0.03 -0.13 -0.04 1.64 1.33 2d2mA1 LEU 73 HG -0.04 -0.02 -0.08 -0.04 1.64 1.45 2d2mA1 LEU 73 HD13 -0.02 0.07 -0.30 -0.04 0.93 0.65 2d2mA1 LEU 73 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.65 2d2mA1 ILE 74 H -0.27 0.42 0.05 -0.55 8.25 7.90 2d2mA1 ILE 74 HA -0.21 0.02 0.38 -0.75 4.18 3.62 2d2mA1 ILE 74 HB -0.39 0.09 0.17 -0.04 1.89 1.72 2d2mA1 ILE 74 HG12 -0.42 -0.09 0.05 -0.04 1.49 0.99 2d2mA1 ILE 74 HG13 -0.60 0.45 0.25 -0.04 1.21 1.28 2d2mA1 ILE 74 HG23 -0.22 -0.02 -0.07 -0.04 0.93 0.58 2d2mA1 ILE 74 HD13 -1.20 -0.03 -0.01 -0.04 0.88 -0.39 2d2mA1 SER 75 H -0.08 0.42 -0.28 -0.55 8.46 7.98 2d2mA1 SER 75 HA -0.02 0.06 0.48 -0.75 4.49 4.26 2d2mA1 SER 75 HB2 0.02 -0.04 0.05 -0.04 3.95 3.93 2d2mA1 SER 75 HB3 0.04 0.02 0.06 -0.04 3.93 4.01 2d2mA1 GLN 76 H -0.06 0.40 -0.61 -0.55 8.47 7.66 2d2mA1 GLN 76 HA -0.03 0.07 0.77 -0.75 4.36 4.42 2d2mA1 GLN 76 HB2 -0.03 0.23 0.11 -0.04 2.15 2.42 2d2mA1 GLN 76 HB3 -0.04 0.00 0.07 -0.04 2.02 2.01 2d2mA1 GLN 76 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.35 2d2mA1 GLN 76 HG3 -0.02 -0.15 0.14 -0.04 2.39 2.31 2d2mA1 GLN 76 HE21 -0.01 -0.02 -0.09 -0.04 6.97 6.81 2d2mA1 GLN 76 HE22 -0.01 0.18 -0.06 -0.04 7.69 7.76 2d2mA1 LEU 77 H -0.07 0.35 -0.37 -0.55 8.37 7.73 2d2mA1 LEU 77 HA -0.07 0.06 0.27 -0.75 4.35 3.85 2d2mA1 LEU 77 HB2 -0.09 0.10 0.09 -0.04 1.64 1.70 2d2mA1 LEU 77 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.43 2d2mA1 LEU 77 HG -0.14 0.01 0.13 -0.04 1.64 1.60 2d2mA1 LEU 77 HD13 -0.19 -0.01 0.05 -0.04 0.93 0.73 2d2mA1 LEU 77 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 2d2mA1 ASP 78 H -0.04 0.14 -0.43 -0.55 8.40 7.52 2d2mA1 ASP 78 HA -0.04 0.10 0.54 -0.75 4.63 4.48 2d2mA1 ASP 78 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.63 2d2mA1 ASP 78 HB3 -0.03 0.00 0.03 -0.04 2.70 2.66 2d2mA1 GLN 79 H -0.03 0.27 -0.31 -0.55 8.47 7.86 2d2mA1 GLN 79 HA -0.02 0.06 0.65 -0.75 4.36 4.30 2d2mA1 GLN 79 HB2 -0.02 0.15 0.28 -0.04 2.15 2.52 2d2mA1 GLN 79 HB3 -0.02 -0.20 0.14 -0.04 2.02 1.90 2d2mA1 GLN 79 HG2 -0.02 0.03 0.03 -0.04 2.40 2.40 2d2mA1 GLN 79 HG3 -0.01 0.02 0.06 -0.04 2.39 2.42 2d2mA1 GLN 79 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2d2mA1 GLN 79 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 2d2mA1 GLN 80 H -0.02 0.30 0.09 -0.55 8.47 8.29 2d2mA1 GLN 80 HA -0.03 0.15 0.27 -0.75 4.36 4.00 2d2mA1 GLN 80 HB2 -0.02 -0.12 0.18 -0.04 2.15 2.14 2d2mA1 GLN 80 HB3 -0.02 0.03 0.02 -0.04 2.02 2.01 2d2mA1 GLN 80 HG2 -0.02 0.09 0.11 -0.04 2.40 2.54 2d2mA1 GLN 80 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 2d2mA1 GLN 80 HE21 -0.04 0.11 0.01 -0.04 6.97 7.01 2d2mA1 GLN 80 HE22 -0.03 0.04 0.02 -0.04 7.69 7.68 2d2mA1 ALA 81 H -0.02 0.11 -0.01 -0.55 8.40 7.93 2d2mA1 ALA 81 HA -0.01 0.08 0.36 -0.75 4.34 4.02 2d2mA1 ALA 81 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2d2mA1 THR 82 H -0.02 0.04 -0.32 -0.55 8.28 7.43 2d2mA1 THR 82 HA -0.01 0.05 0.44 -0.75 4.39 4.11 2d2mA1 THR 82 HB -0.02 0.11 0.17 -0.04 4.32 4.54 2d2mA1 THR 82 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 2d2mA1 ILE 83 H -0.02 0.74 0.09 -0.55 8.25 8.50 2d2mA1 ILE 83 HA -0.02 -0.02 0.39 -0.75 4.18 3.77 2d2mA1 ILE 83 HB -0.04 0.15 -0.00 -0.04 1.89 1.96 2d2mA1 ILE 83 HG12 -0.04 -0.03 -0.14 -0.04 1.49 1.23 2d2mA1 ILE 83 HG13 -0.04 -0.07 0.04 -0.04 1.21 1.10 2d2mA1 ILE 83 HG23 -0.04 0.06 -0.09 -0.04 0.93 0.82 2d2mA1 ILE 83 HD13 -0.07 0.02 -0.21 -0.04 0.88 0.58 2d2mA1 ASN 84 H -0.02 0.58 -0.27 -0.55 8.53 8.28 2d2mA1 ASN 84 HA -0.02 0.03 0.43 -0.75 4.76 4.45 2d2mA1 ASN 84 HB2 -0.01 0.10 0.14 -0.04 2.88 3.07 2d2mA1 ASN 84 HB3 -0.01 -0.05 -0.02 -0.04 2.79 2.67 2d2mA1 ASN 84 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.91 2d2mA1 ASN 84 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 2d2mA1 ALA 85 H -0.00 0.46 -0.12 -0.55 8.40 8.19 2d2mA1 ALA 85 HA 0.02 -0.00 0.40 -0.75 4.34 4.00 2d2mA1 ALA 85 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 2d2mA1 ASP 86 H 0.00 0.59 0.01 -0.55 8.40 8.46 2d2mA1 ASP 86 HA 0.03 -0.02 0.37 -0.75 4.63 4.26 2d2mA1 ASP 86 HB2 -0.01 0.04 0.10 -0.04 2.71 2.81 2d2mA1 ASP 86 HB3 0.00 0.07 0.10 -0.04 2.70 2.83 2d2mA1 LEU 87 H 0.01 0.81 -0.13 -0.55 8.37 8.51 2d2mA1 LEU 87 HA 0.02 -0.09 0.29 -0.75 4.35 3.82 2d2mA1 LEU 87 HB2 -0.01 0.15 0.21 -0.04 1.64 1.95 2d2mA1 LEU 87 HB3 -0.01 -0.04 -0.07 -0.04 1.64 1.48 2d2mA1 LEU 87 HG -0.02 0.01 0.06 -0.04 1.64 1.65 2d2mA1 LEU 87 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.73 2d2mA1 LEU 87 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 2d2mA1 ALA 88 H 0.03 0.56 -0.26 -0.55 8.40 8.18 2d2mA1 ALA 88 HA 0.02 0.04 0.41 -0.75 4.34 4.05 2d2mA1 ALA 88 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 2d2mA1 HIS 89 H 0.15 0.56 -0.04 -0.55 8.41 8.53 2d2mA1 HIS 89 HA 0.03 -0.05 0.37 -0.75 4.63 4.23 2d2mA1 HIS 89 HB2 0.02 -0.03 0.13 -0.04 3.26 3.34 2d2mA1 HIS 89 HB3 0.03 0.19 0.23 -0.04 3.20 3.60 2d2mA1 HIS 89 HD2 0.04 -0.00 -0.12 -0.04 6.97 6.85 2d2mA1 HIS 89 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 2d2mA1 LEU 90 H 0.13 0.59 -0.10 -0.55 8.37 8.44 2d2mA1 LEU 90 HA 0.10 -0.03 0.42 -0.75 4.35 4.08 2d2mA1 LEU 90 HB2 0.06 0.13 0.14 -0.04 1.64 1.94 2d2mA1 LEU 90 HB3 0.09 -0.03 -0.05 -0.04 1.64 1.60 2d2mA1 LEU 90 HG 0.14 0.05 -0.04 -0.04 1.64 1.75 2d2mA1 LEU 90 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.80 2d2mA1 LEU 90 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.96 2d2mA1 ALA 91 H 0.04 0.91 0.11 -0.55 8.40 8.91 2d2mA1 ALA 91 HA 0.03 0.13 0.35 -0.75 4.34 4.10 2d2mA1 ALA 91 HB3 0.00 0.08 0.14 -0.04 1.41 1.60 2d2mA1 GLY 92 H 0.02 0.53 -0.47 -0.55 8.43 7.97 2d2mA1 GLY 92 HA2 0.03 0.02 0.54 -0.51 4.01 4.09 2d2mA1 GLY 92 HA3 -0.01 0.04 0.31 -0.51 4.01 3.85 2d2mA1 GLN 93 H 0.07 0.73 -0.08 -0.55 8.47 8.65 2d2mA1 GLN 93 HA -0.04 -0.00 0.66 -0.75 4.36 4.22 2d2mA1 GLN 93 HB2 0.12 0.15 0.19 -0.04 2.15 2.57 2d2mA1 GLN 93 HB3 -0.03 -0.13 0.14 -0.04 2.02 1.96 2d2mA1 GLN 93 HG2 -0.18 -0.08 0.05 -0.04 2.40 2.14 2d2mA1 GLN 93 HG3 -0.30 0.44 0.07 -0.04 2.39 2.57 2d2mA1 GLN 93 HE21 0.10 -0.05 -0.01 -0.04 6.97 6.97 2d2mA1 GLN 93 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 2d2mA1 HIS 94 H 0.24 0.40 -0.44 -0.55 8.41 8.06 2d2mA1 HIS 94 HA 0.06 0.04 0.82 -0.75 4.63 4.80 2d2mA1 HIS 94 HB2 0.14 0.29 0.12 -0.04 3.26 3.77 2d2mA1 HIS 94 HB3 0.17 -0.05 0.16 -0.04 3.20 3.43 2d2mA1 HIS 94 HD2 0.09 -0.06 -0.01 -0.04 6.97 6.95 2d2mA1 HIS 94 HE1 0.09 -0.07 -0.09 -0.04 7.75 7.63 2d2mA1 ALA 95 H 0.07 0.21 -0.35 -0.55 8.40 7.79 2d2mA1 ALA 95 HA 0.06 0.09 0.41 -0.75 4.34 4.15 2d2mA1 ALA 95 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 2d2mA1 SER 96 H 0.01 0.10 -0.14 -0.55 8.46 7.88 2d2mA1 SER 96 HA 0.01 0.00 0.32 -0.75 4.49 4.07 2d2mA1 SER 96 HB2 -0.01 -0.04 -0.01 -0.04 3.95 3.85 2d2mA1 SER 96 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 2d2mA1 ARG 97 H 0.00 0.05 -0.21 -0.55 8.46 7.75 2d2mA1 ARG 97 HA -0.01 -0.08 0.41 -0.75 4.34 3.90 2d2mA1 ARG 97 HB2 0.02 0.09 0.08 -0.04 1.90 2.05 2d2mA1 ARG 97 HB3 -0.03 -0.00 -0.05 -0.04 1.80 1.67 2d2mA1 ARG 97 HG2 -0.09 0.02 0.06 -0.04 1.67 1.62 2d2mA1 ARG 97 HG3 -0.05 -0.04 0.05 -0.04 1.67 1.58 2d2mA1 ARG 97 HD2 -0.03 -0.15 0.05 -0.04 3.22 3.05 2d2mA1 ARG 97 HD3 -0.07 0.11 0.08 -0.04 3.22 3.30 2d2mA1 ASN 98 H -0.00 0.03 0.20 -0.55 8.53 8.22 2d2mA1 ASN 98 HA 0.03 0.16 0.52 -0.75 4.76 4.71 2d2mA1 ASN 98 HB2 0.00 -0.07 0.25 -0.04 2.88 3.01 2d2mA1 ASN 98 HB3 0.01 -0.04 0.07 -0.04 2.79 2.79 2d2mA1 ASN 98 HD21 -0.00 -0.00 0.07 -0.04 7.03 7.06 2d2mA1 ASN 98 HD22 -0.01 -0.06 0.11 -0.04 7.74 7.74 2d2mA1 LEU 99 H 0.07 0.42 0.31 -0.55 8.37 8.62 2d2mA1 LEU 99 HA 0.10 0.04 1.00 -0.75 4.35 4.74 2d2mA1 LEU 99 HB2 0.25 0.10 0.17 -0.04 1.64 2.12 2d2mA1 LEU 99 HB3 0.42 -0.10 0.06 -0.04 1.64 1.98 2d2mA1 LEU 99 HG 0.16 0.30 -0.17 -0.04 1.64 1.90 2d2mA1 LEU 99 HD13 0.46 -0.01 0.02 -0.04 0.93 1.36 2d2mA1 LEU 99 HD23 0.07 -0.02 -0.13 -0.04 0.89 0.77 2d2mA1 ASP 100 H 0.10 0.04 0.15 -0.55 8.40 8.15 2d2mA1 ASP 100 HA 0.02 0.27 0.70 -0.75 4.63 4.87 2d2mA1 ASP 100 HB2 0.03 -0.09 0.22 -0.04 2.71 2.83 2d2mA1 ASP 100 HB3 0.04 0.14 0.08 -0.04 2.70 2.91 2d2mA1 ALA 101 H 0.02 0.20 0.17 -0.55 8.40 8.24 2d2mA1 ALA 101 HA -0.01 0.21 0.61 -0.75 4.34 4.39 2d2mA1 ALA 101 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2d2mA1 SER 102 H 0.07 0.06 -0.14 -0.55 8.46 7.91 2d2mA1 SER 102 HA 0.08 0.16 0.52 -0.75 4.49 4.50 2d2mA1 SER 102 HB2 0.06 0.09 0.03 -0.04 3.95 4.09 2d2mA1 SER 102 HB3 0.05 0.02 0.06 -0.04 3.93 4.02 2d2mA1 ASN 103 H 0.16 0.09 -0.32 -0.55 8.53 7.92 2d2mA1 ASN 103 HA 0.12 0.12 0.38 -0.75 4.76 4.63 2d2mA1 ASN 103 HB2 0.32 0.15 0.09 -0.04 2.88 3.40 2d2mA1 ASN 103 HB3 0.13 0.08 -0.01 -0.04 2.79 2.94 2d2mA1 ASN 103 HD21 0.07 0.05 -0.03 -0.04 7.03 7.08 2d2mA1 ASN 103 HD22 0.10 0.02 -0.04 -0.04 7.74 7.78 2d2mA1 PHE 104 H 0.59 0.28 -0.15 -0.55 8.34 8.51 2d2mA1 PHE 104 HA 0.15 0.07 0.40 -0.75 4.62 4.49 2d2mA1 PHE 104 HB2 0.04 0.03 0.07 -0.04 3.15 3.25 2d2mA1 PHE 104 HB3 0.05 -0.01 -0.05 -0.04 3.06 3.01 2d2mA1 PHE 104 HD2 -0.02 -0.10 0.03 -0.04 7.28 7.15 2d2mA1 PHE 104 HE2 -0.05 0.04 -0.03 -0.04 7.38 7.30 2d2mA1 PHE 104 HZ -0.12 0.19 0.06 -0.04 7.32 7.41 2d2mA1 ALA 105 H 0.23 0.39 -0.32 -0.55 8.40 8.15 2d2mA1 ALA 105 HA 0.23 0.00 0.33 -0.75 4.34 4.15 2d2mA1 ALA 105 HB3 0.11 0.02 0.09 -0.04 1.41 1.60 2d2mA1 ALA 106 H 0.12 0.30 -0.67 -0.55 8.40 7.60 2d2mA1 ALA 106 HA 0.03 0.04 0.50 -0.75 4.34 4.15 2d2mA1 ALA 106 HB3 0.06 0.05 0.09 -0.04 1.41 1.58 2d2mA1 MET 107 H 0.04 0.57 0.00 -0.55 8.47 8.54 2d2mA1 MET 107 HA -0.15 -0.01 0.39 -0.75 4.52 3.99 2d2mA1 MET 107 HB2 -0.09 0.04 0.10 -0.04 2.15 2.16 2d2mA1 MET 107 HB3 0.10 0.15 0.21 -0.04 2.03 2.45 2d2mA1 MET 107 HG2 -0.08 0.03 -0.04 -0.04 2.63 2.50 2d2mA1 MET 107 HG3 -0.16 -0.04 -0.20 -0.04 2.56 2.12 2d2mA1 MET 107 HE3 -0.23 0.01 -0.05 -0.04 2.10 1.78 2d2mA1 GLY 108 H -0.10 0.63 -0.16 -0.55 8.43 8.25 2d2mA1 GLY 108 HA2 -1.22 -0.02 0.34 -0.51 4.01 2.60 2d2mA1 GLY 108 HA3 -0.56 0.07 0.22 -0.51 4.01 3.24 2d2mA1 GLN 109 H -0.08 0.36 -0.42 -0.55 8.47 7.78 2d2mA1 GLN 109 HA -0.05 -0.01 0.35 -0.75 4.36 3.89 2d2mA1 GLN 109 HB2 -0.03 0.19 0.15 -0.04 2.15 2.42 2d2mA1 GLN 109 HB3 -0.03 -0.04 -0.03 -0.04 2.02 1.87 2d2mA1 GLN 109 HG2 0.01 -0.08 0.01 -0.04 2.40 2.30 2d2mA1 GLN 109 HG3 0.02 0.21 0.10 -0.04 2.39 2.67 2d2mA1 GLN 109 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 2d2mA1 GLN 109 HE22 0.04 0.07 -0.08 -0.04 7.69 7.68 2d2mA1 ALA 110 H -0.15 0.51 -0.27 -0.55 8.40 7.94 2d2mA1 ALA 110 HA -0.14 0.01 0.39 -0.75 4.34 3.84 2d2mA1 ALA 110 HB3 -0.21 0.05 0.12 -0.04 1.41 1.32 2d2mA1 VAL 111 H -0.25 0.73 0.06 -0.55 8.24 8.22 2d2mA1 VAL 111 HA -0.16 -0.00 0.42 -0.75 4.13 3.63 2d2mA1 VAL 111 HB -0.30 0.07 0.13 -0.04 2.12 1.98 2d2mA1 VAL 111 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.82 2d2mA1 VAL 111 HG23 -0.13 0.01 0.00 -0.04 0.95 0.79 2d2mA1 MET 112 H -0.17 0.69 -0.25 -0.55 8.47 8.20 2d2mA1 MET 112 HA -0.32 0.04 0.61 -0.75 4.52 4.10 2d2mA1 MET 112 HB2 -0.03 0.16 0.06 -0.04 2.15 2.30 2d2mA1 MET 112 HB3 0.07 -0.07 0.12 -0.04 2.03 2.11 2d2mA1 MET 112 HG2 0.11 -0.05 -0.04 -0.04 2.63 2.61 2d2mA1 MET 112 HG3 0.01 0.00 -0.06 -0.04 2.56 2.48 2d2mA1 MET 112 HE3 0.28 -0.02 0.04 -0.04 2.10 2.36 2d2mA1 SER 113 H -0.18 0.34 -0.51 -0.55 8.46 7.56 2d2mA1 SER 113 HA -0.15 0.10 0.77 -0.75 4.49 4.45 2d2mA1 SER 113 HB2 -0.10 -0.09 0.07 -0.04 3.95 3.80 2d2mA1 SER 113 HB3 -0.09 0.07 0.05 -0.04 3.93 3.92 2d2mA1 VAL 114 H -0.22 0.17 -0.10 -0.55 8.24 7.54 2d2mA1 VAL 114 HA -0.14 0.11 0.61 -0.75 4.13 3.96 2d2mA1 VAL 114 HB -0.27 0.05 0.22 -0.04 2.12 2.08 2d2mA1 VAL 114 HG13 -0.59 -0.01 -0.17 -0.04 0.97 0.16 2d2mA1 VAL 114 HG23 -0.24 0.02 -0.03 -0.04 0.95 0.66 2d2mA1 VAL 115 H -0.26 0.43 0.13 -0.55 8.24 7.99 2d2mA1 VAL 115 HA -0.07 0.00 0.31 -0.75 4.13 3.62 2d2mA1 VAL 115 HB -0.75 0.04 0.10 -0.04 2.12 1.46 2d2mA1 VAL 115 HG13 -0.58 -0.02 -0.21 -0.04 0.97 0.12 2d2mA1 VAL 115 HG23 -0.14 0.04 0.10 -0.04 0.95 0.92 2d2mA1 PRO 116 HA -0.49 -0.01 0.25 -0.51 4.44 3.68 2d2mA1 PRO 116 HB2 -0.38 0.04 -0.13 -0.04 2.28 1.77 2d2mA1 PRO 116 HB3 -1.88 -0.06 -0.03 -0.04 2.02 0.01 2d2mA1 PRO 116 HG2 -0.35 0.07 -0.25 -0.04 2.03 1.45 2d2mA1 PRO 116 HG3 -0.55 0.22 -0.05 -0.04 2.03 1.61 2d2mA1 PRO 116 HD2 -0.48 -0.06 -0.77 -0.04 3.68 2.33 2d2mA1 PRO 116 HD3 -1.19 0.07 -0.08 -0.04 3.65 2.42 2d2mA1 THR 117 H -0.17 0.27 -0.47 -0.55 8.28 7.37 2d2mA1 THR 117 HA -0.10 0.02 0.31 -0.75 4.39 3.87 2d2mA1 THR 117 HB -0.15 -0.07 0.05 -0.04 4.32 4.11 2d2mA1 THR 117 HG23 -0.11 -0.01 0.03 -0.04 1.22 1.09 2d2mA1 HIS 118 H 0.16 0.42 -0.29 -0.55 8.41 8.15 2d2mA1 HIS 118 HA -0.02 0.07 0.58 -0.75 4.63 4.50 2d2mA1 HIS 118 HB2 0.00 0.07 0.07 -0.04 3.26 3.36 2d2mA1 HIS 118 HB3 -0.03 0.00 0.18 -0.04 3.20 3.31 2d2mA1 HIS 118 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2d2mA1 HIS 118 HE1 -0.04 -0.04 -0.07 -0.04 7.75 7.57 2d2mA1 LEU 119 H 0.00 0.53 -0.36 -0.55 8.37 8.00 2d2mA1 LEU 119 HA 0.05 0.22 1.00 -0.75 4.35 4.87 2d2mA1 LEU 119 HB2 0.08 0.01 -0.16 -0.04 1.64 1.53 2d2mA1 LEU 119 HB3 0.11 -0.20 0.16 -0.04 1.64 1.67 2d2mA1 LEU 119 HG 0.03 0.13 -0.25 -0.04 1.64 1.51 2d2mA1 LEU 119 HD13 0.20 -0.02 -0.06 -0.04 0.93 1.01 2d2mA1 LEU 119 HD23 0.09 0.07 -0.25 -0.04 0.89 0.76 2d2mA1 ASP 120 H 0.06 0.05 0.20 -0.55 8.40 8.16 2d2mA1 ASP 120 HA 0.03 0.20 0.75 -0.75 4.63 4.86 2d2mA1 ASP 120 HB2 0.05 -0.05 0.10 -0.04 2.71 2.77 2d2mA1 ASP 120 HB3 0.04 -0.02 0.05 -0.04 2.70 2.72 2d2mA1 CYS 121 H 0.10 0.06 0.15 -0.55 8.50 8.25 2d2mA1 CYS 121 HA 0.12 0.16 0.75 -0.75 4.58 4.85 2d2mA1 CYS 121 HB2 0.11 -0.02 0.01 -0.04 2.97 3.02 2d2mA1 CYS 121 HB3 0.09 -0.04 -0.03 -0.04 2.97 2.96 2d2mA1 PHE 122 H 0.19 0.25 0.02 -0.55 8.34 8.24 2d2mA1 PHE 122 HA 0.18 0.07 0.62 -0.75 4.62 4.72 2d2mA1 PHE 122 HB2 -0.01 0.15 -0.20 -0.04 3.15 3.04 2d2mA1 PHE 122 HB3 0.00 0.03 -0.15 -0.04 3.06 2.91 2d2mA1 PHE 122 HD2 -0.23 0.01 -0.10 -0.04 7.28 6.91 2d2mA1 PHE 122 HE2 -0.70 -0.00 -0.08 -0.04 7.38 6.56 2d2mA1 PHE 122 HZ -0.16 0.03 -0.02 -0.04 7.32 7.12 2d2mA1 ASN 123 H 0.11 0.18 0.00 -0.55 8.53 8.28 2d2mA1 ASN 123 HA -0.14 0.13 0.68 -0.75 4.76 4.67 2d2mA1 ASN 123 HB2 0.08 0.01 0.11 -0.04 2.88 3.04 2d2mA1 ASN 123 HB3 0.01 -0.13 -0.02 -0.04 2.79 2.61 2d2mA1 ASN 123 HD21 0.03 0.07 -0.02 -0.04 7.03 7.06 2d2mA1 ASN 123 HD22 0.03 -0.06 -0.00 -0.04 7.74 7.66 2d2mA1 GLN 124 H -0.28 0.26 0.16 -0.55 8.47 8.06 2d2mA1 GLN 124 HA -0.44 0.14 0.30 -0.75 4.36 3.60 2d2mA1 GLN 124 HB2 -0.05 0.10 0.18 -0.04 2.15 2.34 2d2mA1 GLN 124 HB3 0.01 -0.21 0.21 -0.04 2.02 1.99 2d2mA1 GLN 124 HG2 0.06 0.02 0.02 -0.04 2.40 2.46 2d2mA1 GLN 124 HG3 0.08 -0.02 -0.10 -0.04 2.39 2.30 2d2mA1 GLN 124 HE21 0.15 0.08 0.00 -0.04 6.97 7.16 2d2mA1 GLN 124 HE22 0.09 -0.02 0.01 -0.04 7.69 7.73 2d2mA1 HIS 125 H 0.10 0.12 -0.01 -0.55 8.41 8.08 2d2mA1 HIS 125 HA 0.04 0.07 0.31 -0.75 4.63 4.30 2d2mA1 HIS 125 HB2 0.00 0.06 0.12 -0.04 3.26 3.41 2d2mA1 HIS 125 HB3 -0.00 -0.13 0.13 -0.04 3.20 3.15 2d2mA1 HIS 125 HD2 -0.00 -0.04 -0.04 -0.04 6.97 6.84 2d2mA1 HIS 125 HE1 0.01 0.05 -0.04 -0.04 7.75 7.73 2d2mA1 ALA 126 H 0.09 0.07 -0.09 -0.55 8.40 7.93 2d2mA1 ALA 126 HA -0.13 -0.02 0.34 -0.75 4.34 3.78 2d2mA1 ALA 126 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2d2mA1 TRP 127 H 0.19 0.47 -0.42 -0.55 7.97 7.66 2d2mA1 TRP 127 HA 0.02 -0.02 0.47 -0.75 4.62 4.34 2d2mA1 TRP 127 HB2 -0.02 0.32 0.22 -0.04 3.23 3.70 2d2mA1 TRP 127 HB3 0.15 -0.04 -0.02 -0.04 3.23 3.28 2d2mA1 TRP 127 HD1 -0.16 0.15 -0.01 -0.04 7.22 7.16 2d2mA1 TRP 127 HE1 0.26 -0.04 -0.08 -0.04 10.20 10.31 2d2mA1 TRP 127 HE3 0.13 -0.03 -0.06 -0.04 7.59 7.59 2d2mA1 TRP 127 HZ2 0.33 -0.02 -0.25 -0.04 7.44 7.46 2d2mA1 TRP 127 HZ3 0.11 0.01 -0.05 -0.04 7.13 7.16 2d2mA1 TRP 127 HH2 0.72 -0.01 -0.03 -0.04 7.19 7.83 2d2mA1 GLY 128 H 0.18 0.49 0.19 -0.55 8.43 8.75 2d2mA1 GLY 128 HA2 0.23 -0.01 0.37 -0.51 4.01 4.08 2d2mA1 GLY 128 HA3 0.10 0.03 0.32 -0.51 4.01 3.95 2d2mA1 GLU 129 H -0.19 0.55 -0.31 -0.55 8.60 8.11 2d2mA1 GLU 129 HA -0.11 0.01 0.28 -0.75 4.29 3.72 2d2mA1 GLU 129 HB2 -0.49 -0.05 -0.10 -0.04 2.09 1.41 2d2mA1 GLU 129 HB3 -0.18 0.10 -0.01 -0.04 1.99 1.86 2d2mA1 GLU 129 HG2 -0.11 -0.01 -0.04 -0.04 2.34 2.14 2d2mA1 GLU 129 HG3 -0.09 -0.09 -0.53 -0.04 2.34 1.58 2d2mA1 CYS 130 H -0.09 0.52 -0.13 -0.55 8.50 8.24 2d2mA1 CYS 130 HA -0.10 -0.02 0.54 -0.75 4.58 4.25 2d2mA1 CYS 130 HB2 -0.21 0.10 0.15 -0.04 2.97 2.96 2d2mA1 CYS 130 HB3 -0.18 -0.03 0.03 -0.04 2.97 2.74 2d2mA1 TYR 131 H 0.16 0.78 0.06 -0.55 8.29 8.74 2d2mA1 TYR 131 HA -0.00 0.03 0.39 -0.75 4.56 4.22 2d2mA1 TYR 131 HB2 0.16 0.01 0.05 -0.04 3.06 3.23 2d2mA1 TYR 131 HB3 0.09 0.06 0.09 -0.04 2.98 3.19 2d2mA1 TYR 131 HD2 0.04 0.03 -0.04 -0.04 7.15 7.15 2d2mA1 TYR 131 HE2 0.02 0.05 -0.08 -0.04 6.85 6.80 2d2mA1 GLU 132 H 0.01 0.64 -0.34 -0.55 8.60 8.37 2d2mA1 GLU 132 HA -0.21 -0.04 0.37 -0.75 4.29 3.66 2d2mA1 GLU 132 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 2d2mA1 GLU 132 HB3 -0.05 0.35 0.22 -0.04 1.99 2.47 2d2mA1 GLU 132 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.22 2d2mA1 GLU 132 HG3 -0.06 0.02 -0.25 -0.04 2.34 2.00 2d2mA1 ARG 133 H -0.09 0.51 0.01 -0.55 8.46 8.34 2d2mA1 ARG 133 HA -0.08 -0.03 0.34 -0.75 4.34 3.81 2d2mA1 ARG 133 HB2 -0.08 0.01 0.23 -0.04 1.90 2.02 2d2mA1 ARG 133 HB3 -0.10 0.13 0.09 -0.04 1.80 1.88 2d2mA1 ARG 133 HG2 -0.06 -0.02 0.09 -0.04 1.67 1.64 2d2mA1 ARG 133 HG3 -0.07 0.02 0.06 -0.04 1.67 1.63 2d2mA1 ARG 133 HD2 -0.07 0.04 -0.20 -0.04 3.22 2.94 2d2mA1 ARG 133 HD3 -0.06 -0.05 0.09 -0.04 3.22 3.15 2d2mA1 ILE 134 H -0.15 0.46 -0.52 -0.55 8.25 7.48 2d2mA1 ILE 134 HA -0.09 0.05 0.51 -0.75 4.18 3.89 2d2mA1 ILE 134 HB -0.14 0.07 0.14 -0.04 1.89 1.92 2d2mA1 ILE 134 HG12 -0.10 -0.03 -0.10 -0.04 1.49 1.22 2d2mA1 ILE 134 HG13 -0.10 0.18 -0.03 -0.04 1.21 1.22 2d2mA1 ILE 134 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.63 2d2mA1 ILE 134 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.61 2d2mA1 ALA 135 H -0.46 1.02 0.20 -0.55 8.40 8.61 2d2mA1 ALA 135 HA 0.00 -0.02 0.33 -0.75 4.34 3.90 2d2mA1 ALA 135 HB3 -0.51 -0.04 0.06 -0.04 1.41 0.89 2d2mA1 SER 136 H -0.15 0.76 -0.11 -0.55 8.46 8.42 2d2mA1 SER 136 HA -0.14 -0.09 0.33 -0.75 4.49 3.83 2d2mA1 SER 136 HB2 -0.09 0.12 0.04 -0.04 3.95 3.99 2d2mA1 SER 136 HB3 -0.08 -0.08 -0.04 -0.04 3.93 3.69 2d2mA1 GLY 137 H -0.08 0.40 -0.19 -0.55 8.43 8.01 2d2mA1 GLY 137 HA2 -0.05 -0.06 0.30 -0.51 4.01 3.69 2d2mA1 GLY 137 HA3 -0.04 0.06 0.32 -0.51 4.01 3.84 2d2mA1 ILE 138 H -0.02 0.46 -0.51 -0.55 8.25 7.63 2d2mA1 ILE 138 HA -0.00 0.09 0.71 -0.75 4.18 4.23 2d2mA1 ILE 138 HB 0.25 0.02 0.09 -0.04 1.89 2.21 2d2mA1 ILE 138 HG12 -0.01 -0.06 -0.07 -0.04 1.49 1.32 2d2mA1 ILE 138 HG13 -0.01 0.37 -0.01 -0.04 1.21 1.52 2d2mA1 ILE 138 HG23 -0.22 -0.04 -0.05 -0.04 0.93 0.59 2d2mA1 ILE 138 HD13 -0.03 -0.05 -0.12 -0.04 0.88 0.64 2d2mA1 SER 139 H -0.09 0.43 -0.42 -0.55 8.46 7.84 2d2mA1 SER 139 HA -0.12 0.10 0.53 -0.75 4.49 4.26 2d2mA1 SER 139 HB2 -0.42 -0.07 -0.02 -0.04 3.95 3.40 2d2mA1 SER 139 HB3 -0.83 0.11 -0.03 -0.04 3.93 3.14 2d2mA1 GLY 140 H -0.16 0.25 0.14 -0.55 8.43 8.11 2d2mA1 GLY 140 HA2 -0.07 0.08 0.14 -0.51 4.01 3.65 2d2mA1 GLY 140 HA3 -0.08 0.13 0.42 -0.51 4.01 3.97