============================================================================= 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 8.687 33.573 127.286 -99.200 -91.000 TRP6 14 1.020 8.147 34.520 129.374 -99.200 -91.000 TYR 18 0.840 4.008 32.822 129.149 -99.200 -91.000 PHE 27 1.000 6.007 31.597 134.208 -99.200 -91.000 PHE 32 1.000 2.937 41.686 137.932 -99.200 -91.000 PHE 36 1.000 2.946 42.690 144.097 -99.200 -91.000 PHE 46 1.000 2.316 46.547 139.837 -99.200 -91.000 PHE 59 1.000 -2.282 40.642 141.322 -99.200 -91.000 HIS 62 0.900 -1.191 44.595 135.628 -99.200 -91.000 HIS 89 0.900 1.438 51.334 122.061 -99.200 -91.000 HIS 94 0.900 5.019 50.107 131.934 -99.200 -91.000 PHE 104 1.000 10.970 49.844 134.307 -99.200 -91.000 HIS 118 0.900 7.909 27.543 136.355 -99.200 -91.000 PHE 122 1.000 18.109 31.319 134.228 -99.200 -91.000 HIS 125 0.900 26.228 38.125 130.371 -99.200 -91.000 TRP 127 1.040 16.860 33.665 130.376 -99.200 -91.000 TRP6 127 1.020 14.600 34.304 130.277 -99.200 -91.000 TYR 131 0.840 14.311 42.769 133.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2nA1 VAL 1 HA -0.02 -0.03 0.16 -0.75 4.13 3.48 2d2nA1 VAL 1 HB -0.06 -0.06 0.07 -0.04 2.12 2.03 2d2nA1 VAL 1 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.79 2d2nA1 VAL 1 HG23 -0.04 0.01 0.00 -0.04 0.95 0.88 2d2nA1 CYS 2 H -0.06 0.23 -0.01 -0.55 8.50 8.10 2d2nA1 CYS 2 HA -0.08 -0.08 0.41 -0.75 4.58 4.08 2d2nA1 CYS 2 HB2 -0.10 -0.05 -0.34 -0.04 2.97 2.45 2d2nA1 CYS 2 HB3 -0.08 0.08 0.13 -0.04 2.97 3.05 2d2nA1 ASN 3 H -0.04 0.08 0.15 -0.55 8.53 8.18 2d2nA1 ASN 3 HA -0.03 0.26 0.33 -0.75 4.76 4.57 2d2nA1 ASN 3 HB2 -0.01 -0.09 0.21 -0.04 2.88 2.94 2d2nA1 ASN 3 HB3 -0.01 0.19 0.11 -0.04 2.79 3.03 2d2nA1 ASN 3 HD21 0.02 -0.02 0.06 -0.04 7.03 7.05 2d2nA1 ASN 3 HD22 0.02 0.17 0.08 -0.04 7.74 7.97 2d2nA1 ARG 4 H -0.02 0.17 0.16 -0.55 8.46 8.22 2d2nA1 ARG 4 HA -0.03 0.19 0.42 -0.75 4.34 4.17 2d2nA1 ARG 4 HB2 -0.01 -0.08 0.15 -0.04 1.90 1.92 2d2nA1 ARG 4 HB3 -0.01 0.06 0.04 -0.04 1.80 1.84 2d2nA1 ARG 4 HG2 -0.02 -0.03 0.13 -0.04 1.67 1.72 2d2nA1 ARG 4 HG3 -0.01 0.03 0.08 -0.04 1.67 1.73 2d2nA1 ARG 4 HD2 -0.02 0.04 0.07 -0.04 3.22 3.27 2d2nA1 ARG 4 HD3 -0.02 0.04 0.05 -0.04 3.22 3.26 2d2nA1 LEU 5 H -0.01 0.06 -0.07 -0.55 8.37 7.80 2d2nA1 LEU 5 HA -0.01 0.19 0.69 -0.75 4.35 4.46 2d2nA1 LEU 5 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.65 2d2nA1 LEU 5 HB3 0.00 0.05 0.04 -0.04 1.64 1.68 2d2nA1 LEU 5 HG -0.00 -0.05 0.05 -0.04 1.64 1.59 2d2nA1 LEU 5 HD13 0.00 0.02 0.01 -0.04 0.93 0.93 2d2nA1 LEU 5 HD23 -0.00 0.03 -0.06 -0.04 0.89 0.82 2d2nA1 GLU 6 H -0.02 0.05 -0.11 -0.55 8.60 7.97 2d2nA1 GLU 6 HA -0.03 0.00 0.37 -0.75 4.29 3.88 2d2nA1 GLU 6 HB2 -0.06 0.05 0.00 -0.04 2.09 2.04 2d2nA1 GLU 6 HB3 -0.07 0.10 0.14 -0.04 1.99 2.12 2d2nA1 GLU 6 HG2 0.03 -0.02 0.07 -0.04 2.34 2.39 2d2nA1 GLU 6 HG3 0.01 -0.08 0.09 -0.04 2.34 2.32 2d2nA1 GLN 7 H -0.06 0.18 -0.88 -0.55 8.47 7.17 2d2nA1 GLN 7 HA -0.14 0.06 0.41 -0.75 4.36 3.93 2d2nA1 GLN 7 HB2 -0.05 0.14 0.02 -0.04 2.15 2.21 2d2nA1 GLN 7 HB3 -0.07 -0.05 -0.13 -0.04 2.02 1.74 2d2nA1 GLN 7 HG2 -0.10 -0.06 -0.10 -0.04 2.40 2.10 2d2nA1 GLN 7 HG3 -0.08 0.12 -0.19 -0.04 2.39 2.20 2d2nA1 GLN 7 HE21 -0.04 -0.11 -0.12 -0.04 6.97 6.66 2d2nA1 GLN 7 HE22 -0.05 0.35 -0.19 -0.04 7.69 7.76 2d2nA1 ILE 8 H -0.04 0.23 -0.15 -0.55 8.25 7.74 2d2nA1 ILE 8 HA -0.02 0.04 0.32 -0.75 4.18 3.77 2d2nA1 ILE 8 HB -0.00 -0.09 0.18 -0.04 1.89 1.93 2d2nA1 ILE 8 HG12 -0.01 0.04 0.18 -0.04 1.49 1.65 2d2nA1 ILE 8 HG13 -0.02 0.01 0.41 -0.04 1.21 1.57 2d2nA1 ILE 8 HG23 0.01 -0.01 0.00 -0.04 0.93 0.89 2d2nA1 ILE 8 HD13 -0.00 -0.03 0.09 -0.04 0.88 0.90 2d2nA1 LEU 9 H -0.01 0.31 -0.05 -0.55 8.37 8.07 2d2nA1 LEU 9 HA 0.06 0.00 0.29 -0.75 4.35 3.95 2d2nA1 LEU 9 HB2 -0.02 0.06 0.06 -0.04 1.64 1.69 2d2nA1 LEU 9 HB3 0.07 -0.04 -0.04 -0.04 1.64 1.59 2d2nA1 LEU 9 HG 0.02 0.04 0.04 -0.04 1.64 1.69 2d2nA1 LEU 9 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2d2nA1 LEU 9 HD23 0.06 -0.00 0.00 -0.04 0.89 0.91 2d2nA1 VAL 10 H -0.17 0.32 -0.42 -0.55 8.24 7.42 2d2nA1 VAL 10 HA -0.26 -0.07 0.29 -0.75 4.13 3.34 2d2nA1 VAL 10 HB -0.43 0.15 0.18 -0.04 2.12 1.98 2d2nA1 VAL 10 HG13 -1.51 -0.02 -0.11 -0.04 0.97 -0.71 2d2nA1 VAL 10 HG23 -0.87 0.02 -0.04 -0.04 0.95 0.02 2d2nA1 LYS 11 H -0.12 0.77 0.12 -0.55 8.42 8.64 2d2nA1 LYS 11 HA 0.02 -0.04 0.34 -0.75 4.32 3.88 2d2nA1 LYS 11 HB2 0.01 0.03 0.15 -0.04 1.87 2.01 2d2nA1 LYS 11 HB3 0.03 -0.07 0.03 -0.04 1.79 1.74 2d2nA1 LYS 11 HG2 -0.08 0.06 0.10 -0.04 1.46 1.50 2d2nA1 LYS 11 HG3 -0.07 0.27 -0.05 -0.04 1.46 1.56 2d2nA1 LYS 11 HD2 -0.05 -0.07 -0.03 -0.04 1.69 1.50 2d2nA1 LYS 11 HD3 -0.02 -0.08 -0.04 -0.04 1.68 1.50 2d2nA1 LYS 11 HE2 0.02 -0.06 0.01 -0.04 2.99 2.91 2d2nA1 LYS 11 HE3 -0.02 0.17 0.10 -0.04 2.99 3.20 2d2nA1 THR 12 H 0.07 0.57 -0.24 -0.55 8.28 8.13 2d2nA1 THR 12 HA 0.11 0.01 0.49 -0.75 4.39 4.26 2d2nA1 THR 12 HB 0.09 -0.05 0.02 -0.04 4.32 4.34 2d2nA1 THR 12 HG23 0.05 0.00 -0.01 -0.04 1.22 1.22 2d2nA1 GLN 13 H 0.24 0.69 0.17 -0.55 8.47 9.02 2d2nA1 GLN 13 HA 0.26 -0.01 0.35 -0.75 4.36 4.20 2d2nA1 GLN 13 HB2 0.64 0.09 0.10 -0.04 2.15 2.94 2d2nA1 GLN 13 HB3 0.68 -0.04 -0.03 -0.04 2.02 2.59 2d2nA1 GLN 13 HG2 0.30 0.18 0.12 -0.04 2.40 2.96 2d2nA1 GLN 13 HG3 0.25 -0.05 0.07 -0.04 2.39 2.62 2d2nA1 GLN 13 HE21 0.17 -0.16 -0.06 -0.04 6.97 6.88 2d2nA1 GLN 13 HE22 0.17 0.06 -0.00 -0.04 7.69 7.87 2d2nA1 TRP 14 H 0.52 0.73 -0.34 -0.55 7.97 8.33 2d2nA1 TRP 14 HA 0.46 0.01 0.51 -0.75 4.62 4.85 2d2nA1 TRP 14 HB2 0.42 -0.04 0.00 -0.04 3.23 3.57 2d2nA1 TRP 14 HB3 0.14 0.17 0.07 -0.04 3.23 3.56 2d2nA1 TRP 14 HD1 0.11 0.05 -0.10 -0.04 7.22 7.23 2d2nA1 TRP 14 HE1 0.07 0.00 -0.05 -0.04 10.20 10.19 2d2nA1 TRP 14 HE3 0.56 -0.01 -0.01 -0.04 7.59 8.08 2d2nA1 TRP 14 HZ2 -1.06 0.22 -0.03 -0.04 7.44 6.53 2d2nA1 TRP 14 HZ3 0.22 -0.03 -0.03 -0.04 7.13 7.25 2d2nA1 TRP 14 HH2 -0.19 -0.04 -0.01 -0.04 7.19 6.91 2d2nA1 ALA 15 H 0.32 0.53 0.04 -0.55 8.40 8.74 2d2nA1 ALA 15 HA -0.08 -0.00 0.50 -0.75 4.34 4.00 2d2nA1 ALA 15 HB3 0.10 0.03 0.19 -0.04 1.41 1.69 2d2nA1 GLN 16 H 0.10 1.03 0.07 -0.55 8.47 9.12 2d2nA1 GLN 16 HA -0.00 -0.05 0.30 -0.75 4.36 3.85 2d2nA1 GLN 16 HB2 0.13 0.02 0.04 -0.04 2.15 2.31 2d2nA1 GLN 16 HB3 0.07 -0.02 0.00 -0.04 2.02 2.04 2d2nA1 GLN 16 HG2 0.05 -0.03 0.03 -0.04 2.40 2.41 2d2nA1 GLN 16 HG3 0.10 0.02 -0.19 -0.04 2.39 2.27 2d2nA1 GLN 16 HE21 0.06 -0.05 0.01 -0.04 6.97 6.95 2d2nA1 GLN 16 HE22 0.05 0.01 0.00 -0.04 7.69 7.71 2d2nA1 SER 17 H -0.09 0.18 -1.16 -0.55 8.46 6.84 2d2nA1 SER 17 HA -0.10 0.21 0.91 -0.75 4.49 4.75 2d2nA1 SER 17 HB2 0.03 0.02 -0.10 -0.04 3.95 3.87 2d2nA1 SER 17 HB3 -0.02 0.03 0.22 -0.04 3.93 4.12 2d2nA1 TYR 18 H -0.64 0.35 0.24 -0.55 8.29 7.68 2d2nA1 TYR 18 HA -1.75 -0.04 0.43 -0.75 4.56 2.44 2d2nA1 TYR 18 HB2 -2.15 -0.08 0.10 -0.04 3.06 0.89 2d2nA1 TYR 18 HB3 -2.27 0.09 0.09 -0.04 2.98 0.85 2d2nA1 TYR 18 HD2 -0.81 -0.04 -0.09 -0.04 7.15 6.17 2d2nA1 TYR 18 HE2 0.06 -0.08 -0.08 -0.04 6.85 6.71 2d2nA1 GLY 19 H -0.45 0.27 0.03 -0.55 8.43 7.74 2d2nA1 GLY 19 HA2 -0.40 -0.06 0.43 -0.51 4.01 3.47 2d2nA1 GLY 19 HA3 -0.22 -0.02 0.44 -0.51 4.01 3.70 2d2nA1 GLU 20 H -0.17 0.25 -0.08 -0.55 8.60 8.05 2d2nA1 GLU 20 HA -0.13 -0.06 0.28 -0.75 4.29 3.62 2d2nA1 GLU 20 HB2 -0.10 0.17 0.02 -0.04 2.09 2.13 2d2nA1 GLU 20 HB3 -0.07 -0.08 -0.03 -0.04 1.99 1.77 2d2nA1 GLU 20 HG2 -0.06 -0.08 0.02 -0.04 2.34 2.18 2d2nA1 GLU 20 HG3 -0.06 -0.04 0.02 -0.04 2.34 2.22 2d2nA1 ALA 21 H -0.29 0.45 -0.29 -0.55 8.40 7.73 2d2nA1 ALA 21 HA -0.08 -0.11 0.30 -0.75 4.34 3.69 2d2nA1 ALA 21 HB3 -0.41 0.00 -0.02 -0.04 1.41 0.94 2d2nA1 GLU 22 H -0.04 -0.02 0.10 -0.55 8.60 8.10 2d2nA1 GLU 22 HA -0.07 0.16 0.46 -0.75 4.29 4.08 2d2nA1 GLU 22 HB2 -0.01 0.05 0.17 -0.04 2.09 2.25 2d2nA1 GLU 22 HB3 -0.00 -0.14 0.24 -0.04 1.99 2.04 2d2nA1 GLU 22 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.26 2d2nA1 GLU 22 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 2d2nA1 ASN 23 H -0.02 0.08 0.09 -0.55 8.53 8.13 2d2nA1 ASN 23 HA -0.07 0.26 0.88 -0.75 4.76 5.07 2d2nA1 ASN 23 HB2 -0.02 -0.02 0.05 -0.04 2.88 2.85 2d2nA1 ASN 23 HB3 -0.02 0.08 0.06 -0.04 2.79 2.87 2d2nA1 ASN 23 HD21 0.02 0.06 0.02 -0.04 7.03 7.08 2d2nA1 ASN 23 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2d2nA1 ARG 24 H -0.14 0.36 0.08 -0.55 8.46 8.21 2d2nA1 ARG 24 HA -0.11 0.10 0.24 -0.75 4.34 3.82 2d2nA1 ARG 24 HB2 -0.05 -0.08 0.08 -0.04 1.90 1.82 2d2nA1 ARG 24 HB3 0.09 -0.02 -0.06 -0.04 1.80 1.78 2d2nA1 ARG 24 HG2 -0.88 0.12 0.02 -0.04 1.67 0.90 2d2nA1 ARG 24 HG3 -0.38 0.13 0.09 -0.04 1.67 1.46 2d2nA1 ARG 24 HD2 -0.14 -0.08 0.01 -0.04 3.22 2.98 2d2nA1 ARG 24 HD3 -0.08 -0.04 -0.05 -0.04 3.22 3.01 2d2nA1 ALA 25 H 0.00 0.11 -0.28 -0.55 8.40 7.69 2d2nA1 ALA 25 HA 0.03 0.02 0.25 -0.75 4.34 3.89 2d2nA1 ALA 25 HB3 0.02 0.02 0.00 -0.04 1.41 1.40 2d2nA1 ALA 26 H 0.05 0.58 -0.33 -0.55 8.40 8.16 2d2nA1 ALA 26 HA 0.06 0.03 0.47 -0.75 4.34 4.15 2d2nA1 ALA 26 HB3 0.07 -0.03 0.15 -0.04 1.41 1.56 2d2nA1 PHE 27 H 0.21 0.15 0.02 -0.55 8.34 8.16 2d2nA1 PHE 27 HA 0.03 -0.02 0.31 -0.75 4.62 4.20 2d2nA1 PHE 27 HB2 -0.09 -0.03 0.04 -0.04 3.15 3.04 2d2nA1 PHE 27 HB3 0.00 0.10 0.10 -0.04 3.06 3.22 2d2nA1 PHE 27 HD2 -0.24 -0.01 -0.16 -0.04 7.28 6.84 2d2nA1 PHE 27 HE2 -0.42 0.02 -0.12 -0.04 7.38 6.82 2d2nA1 PHE 27 HZ -0.25 -0.04 -0.06 -0.04 7.32 6.92 2d2nA1 SER 28 H 0.23 0.84 -0.35 -0.55 8.46 8.64 2d2nA1 SER 28 HA 0.16 -0.02 0.39 -0.75 4.49 4.26 2d2nA1 SER 28 HB2 0.04 0.05 -0.05 -0.04 3.95 3.95 2d2nA1 SER 28 HB3 -0.04 -0.14 -0.33 -0.04 3.93 3.39 2d2nA1 ARG 29 H 0.04 0.70 0.13 -0.55 8.46 8.78 2d2nA1 ARG 29 HA 0.05 -0.06 0.48 -0.75 4.34 4.06 2d2nA1 ARG 29 HB2 0.08 0.02 0.26 -0.04 1.90 2.22 2d2nA1 ARG 29 HB3 0.16 -0.07 0.06 -0.04 1.80 1.91 2d2nA1 ARG 29 HG2 0.11 -0.12 0.15 -0.04 1.67 1.77 2d2nA1 ARG 29 HG3 0.06 0.32 0.25 -0.04 1.67 2.27 2d2nA1 ARG 29 HD2 0.10 -0.09 0.05 -0.04 3.22 3.24 2d2nA1 ARG 29 HD3 0.20 0.52 0.21 -0.04 3.22 4.11 2d2nA1 ASP 30 H 0.04 0.75 -0.12 -0.55 8.40 8.52 2d2nA1 ASP 30 HA 0.00 -0.06 0.28 -0.75 4.63 4.09 2d2nA1 ASP 30 HB2 -0.06 0.14 0.05 -0.04 2.71 2.79 2d2nA1 ASP 30 HB3 -0.11 -0.02 -0.08 -0.04 2.70 2.45 2d2nA1 LEU 31 H -0.08 0.59 -0.28 -0.55 8.37 8.06 2d2nA1 LEU 31 HA -0.15 -0.00 0.43 -0.75 4.35 3.87 2d2nA1 LEU 31 HB2 -0.15 0.03 0.12 -0.04 1.64 1.60 2d2nA1 LEU 31 HB3 0.12 0.17 0.26 -0.04 1.64 2.14 2d2nA1 LEU 31 HG -0.13 -0.05 -0.21 -0.04 1.64 1.22 2d2nA1 LEU 31 HD13 -0.12 -0.01 -0.15 -0.04 0.93 0.60 2d2nA1 LEU 31 HD23 0.15 -0.00 -0.01 -0.04 0.89 0.98 2d2nA1 PHE 32 H 0.31 0.45 0.13 -0.55 8.34 8.68 2d2nA1 PHE 32 HA -0.42 -0.09 0.32 -0.75 4.62 3.68 2d2nA1 PHE 32 HB2 -0.19 0.12 0.18 -0.04 3.15 3.23 2d2nA1 PHE 32 HB3 -0.53 -0.03 -0.00 -0.04 3.06 2.46 2d2nA1 PHE 32 HD2 -0.41 0.04 0.06 -0.04 7.28 6.93 2d2nA1 PHE 32 HE2 -0.62 0.00 -0.02 -0.04 7.38 6.71 2d2nA1 PHE 32 HZ 0.03 0.02 -0.06 -0.04 7.32 7.27 2d2nA1 SER 33 H -0.00 0.68 -0.55 -0.55 8.46 8.04 2d2nA1 SER 33 HA 0.06 -0.06 0.33 -0.75 4.49 4.07 2d2nA1 SER 33 HB2 0.04 -0.03 -0.02 -0.04 3.95 3.89 2d2nA1 SER 33 HB3 -0.02 0.30 0.20 -0.04 3.93 4.37 2d2nA1 GLU 34 H -0.09 0.49 0.02 -0.55 8.60 8.48 2d2nA1 GLU 34 HA -0.03 -0.05 0.33 -0.75 4.29 3.78 2d2nA1 GLU 34 HB2 -0.11 0.20 0.26 -0.04 2.09 2.40 2d2nA1 GLU 34 HB3 -0.11 -0.08 0.02 -0.04 1.99 1.78 2d2nA1 GLU 34 HG2 -0.09 0.05 0.00 -0.04 2.34 2.26 2d2nA1 GLU 34 HG3 -0.05 -0.04 -0.06 -0.04 2.34 2.15 2d2nA1 LEU 35 H -0.24 0.39 -0.07 -0.55 8.37 7.91 2d2nA1 LEU 35 HA -0.10 -0.01 0.24 -0.75 4.35 3.73 2d2nA1 LEU 35 HB2 -0.45 -0.03 0.04 -0.04 1.64 1.16 2d2nA1 LEU 35 HB3 -0.58 0.14 0.01 -0.04 1.64 1.17 2d2nA1 LEU 35 HG 0.07 -0.00 -0.16 -0.04 1.64 1.51 2d2nA1 LEU 35 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 2d2nA1 LEU 35 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 2d2nA1 PHE 36 H -0.18 0.59 -0.56 -0.55 8.34 7.65 2d2nA1 PHE 36 HA 0.05 -0.01 0.44 -0.75 4.62 4.35 2d2nA1 PHE 36 HB2 0.04 0.30 0.23 -0.04 3.15 3.68 2d2nA1 PHE 36 HB3 0.05 -0.14 0.06 -0.04 3.06 2.98 2d2nA1 PHE 36 HD2 0.10 -0.04 -0.11 -0.04 7.28 7.19 2d2nA1 PHE 36 HE2 0.36 -0.03 -0.14 -0.04 7.38 7.53 2d2nA1 PHE 36 HZ 0.31 -0.03 -0.04 -0.04 7.32 7.51 2d2nA1 ASN 37 H 0.11 0.49 0.22 -0.55 8.53 8.81 2d2nA1 ASN 37 HA 0.08 -0.03 0.42 -0.75 4.76 4.48 2d2nA1 ASN 37 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 2d2nA1 ASN 37 HB3 0.02 -0.05 0.07 -0.04 2.79 2.80 2d2nA1 ASN 37 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 2d2nA1 ASN 37 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.67 2d2nA1 ILE 38 H 0.05 0.48 -0.63 -0.55 8.25 7.60 2d2nA1 ILE 38 HA 0.02 0.16 0.89 -0.75 4.18 4.49 2d2nA1 ILE 38 HB 0.00 -0.05 0.09 -0.04 1.89 1.88 2d2nA1 ILE 38 HG12 -0.01 0.10 -0.31 -0.04 1.49 1.23 2d2nA1 ILE 38 HG13 0.01 0.01 -0.36 -0.04 1.21 0.83 2d2nA1 ILE 38 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.65 2d2nA1 ILE 38 HD13 -0.04 0.03 -0.10 -0.04 0.88 0.73 2d2nA1 GLN 39 H 0.08 0.40 -0.31 -0.55 8.47 8.10 2d2nA1 GLN 39 HA 0.05 -0.03 0.43 -0.75 4.36 4.06 2d2nA1 GLN 39 HB2 0.05 0.20 -0.07 -0.04 2.15 2.29 2d2nA1 GLN 39 HB3 0.08 0.08 0.18 -0.04 2.02 2.32 2d2nA1 GLN 39 HG2 0.05 -0.23 -0.03 -0.04 2.40 2.15 2d2nA1 GLN 39 HG3 0.04 0.05 0.09 -0.04 2.39 2.54 2d2nA1 GLN 39 HE21 0.06 -0.04 -0.07 -0.04 6.97 6.88 2d2nA1 GLN 39 HE22 0.05 -0.15 -0.09 -0.04 7.69 7.47 2d2nA1 GLY 40 H 0.05 0.18 0.14 -0.55 8.43 8.24 2d2nA1 GLY 40 HA2 0.06 0.13 0.50 -0.51 4.01 4.19 2d2nA1 GLY 40 HA3 0.02 0.05 0.37 -0.51 4.01 3.94 2d2nA1 SER 41 H 0.03 0.09 -0.23 -0.55 8.46 7.81 2d2nA1 SER 41 HA -0.00 0.04 0.32 -0.75 4.49 4.10 2d2nA1 SER 41 HB2 0.01 0.03 -0.04 -0.04 3.95 3.91 2d2nA1 SER 41 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 2d2nA1 SER 42 H 0.08 0.46 -0.48 -0.55 8.46 7.98 2d2nA1 SER 42 HA -0.01 0.06 0.52 -0.75 4.49 4.30 2d2nA1 SER 42 HB2 0.21 -0.04 -0.05 -0.04 3.95 4.03 2d2nA1 SER 42 HB3 0.10 -0.07 0.04 -0.04 3.93 3.96 2d2nA1 ARG 43 H 0.01 0.37 0.02 -0.55 8.46 8.31 2d2nA1 ARG 43 HA -0.85 0.03 0.29 -0.75 4.34 3.06 2d2nA1 ARG 43 HB2 -0.31 0.05 0.24 -0.04 1.90 1.84 2d2nA1 ARG 43 HB3 -0.27 -0.02 0.04 -0.04 1.80 1.51 2d2nA1 ARG 43 HG2 -0.75 -0.01 -0.05 -0.04 1.67 0.83 2d2nA1 ARG 43 HG3 -2.45 0.01 0.05 -0.04 1.67 -0.76 2d2nA1 ARG 43 HD2 -0.20 -0.00 0.02 -0.04 3.22 3.00 2d2nA1 ARG 43 HD3 -0.23 -0.03 -0.02 -0.04 3.22 2.91 2d2nA1 ALA 44 H -0.08 0.26 -0.32 -0.55 8.40 7.71 2d2nA1 ALA 44 HA -0.05 0.04 0.45 -0.75 4.34 4.03 2d2nA1 ALA 44 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 2d2nA1 LEU 45 H -0.06 0.41 -0.37 -0.55 8.37 7.81 2d2nA1 LEU 45 HA -0.11 -0.02 0.37 -0.75 4.35 3.83 2d2nA1 LEU 45 HB2 -0.13 -0.02 0.22 -0.04 1.64 1.67 2d2nA1 LEU 45 HB3 -0.39 0.18 0.17 -0.04 1.64 1.56 2d2nA1 LEU 45 HG -0.42 -0.02 0.07 -0.04 1.64 1.22 2d2nA1 LEU 45 HD13 -0.09 -0.00 0.09 -0.04 0.93 0.88 2d2nA1 LEU 45 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 2d2nA1 PHE 46 H 0.11 0.34 -0.82 -0.55 8.34 7.42 2d2nA1 PHE 46 HA 0.04 0.19 0.86 -0.75 4.62 4.96 2d2nA1 PHE 46 HB2 0.19 0.11 0.03 -0.04 3.15 3.43 2d2nA1 PHE 46 HB3 0.05 -0.09 0.16 -0.04 3.06 3.14 2d2nA1 PHE 46 HD2 0.21 0.04 -0.08 -0.04 7.28 7.41 2d2nA1 PHE 46 HE2 0.33 -0.01 -0.13 -0.04 7.38 7.53 2d2nA1 PHE 46 HZ 0.04 -0.03 -0.09 -0.04 7.32 7.20 2d2nA1 SER 47 H 0.04 0.46 -0.12 -0.55 8.46 8.28 2d2nA1 SER 47 HA 0.06 -0.02 0.35 -0.75 4.49 4.12 2d2nA1 SER 47 HB2 0.01 -0.06 0.10 -0.04 3.95 3.96 2d2nA1 SER 47 HB3 0.01 0.24 0.20 -0.04 3.93 4.33 2d2nA1 GLY 48 H 0.07 0.14 -0.40 -0.55 8.43 7.69 2d2nA1 GLY 48 HA2 0.04 0.09 0.46 -0.51 4.01 4.10 2d2nA1 GLY 48 HA3 0.06 0.05 0.27 -0.51 4.01 3.88 2d2nA1 VAL 49 H 0.12 0.50 -0.32 -0.55 8.24 7.99 2d2nA1 VAL 49 HA 0.08 0.24 0.98 -0.75 4.13 4.67 2d2nA1 VAL 49 HB 0.04 0.02 0.12 -0.04 2.12 2.25 2d2nA1 VAL 49 HG13 0.12 -0.00 -0.15 -0.04 0.97 0.90 2d2nA1 VAL 49 HG23 -0.06 -0.01 0.06 -0.04 0.95 0.90 2d2nA1 GLY 50 H 0.07 0.28 -0.19 -0.55 8.43 8.05 2d2nA1 GLY 50 HA2 0.05 0.03 0.31 -0.51 4.01 3.88 2d2nA1 GLY 50 HA3 0.09 -0.04 0.31 -0.51 4.01 3.86 2d2nA1 VAL 51 H 0.13 0.18 -0.53 -0.55 8.24 7.47 2d2nA1 VAL 51 HA -0.11 0.07 0.15 -0.75 4.13 3.48 2d2nA1 VAL 51 HB -0.03 0.04 -0.06 -0.04 2.12 2.02 2d2nA1 VAL 51 HG13 0.48 0.00 -0.02 -0.04 0.97 1.38 2d2nA1 VAL 51 HG23 0.06 -0.01 -0.27 -0.04 0.95 0.69 2d2nA1 ASP 52 H -0.04 -0.05 -0.71 -0.55 8.40 7.06 2d2nA1 ASP 52 HA -0.09 0.06 0.31 -0.75 4.63 4.16 2d2nA1 ASP 52 HB2 -0.03 -0.07 0.05 -0.04 2.71 2.61 2d2nA1 ASP 52 HB3 -0.04 0.01 -0.02 -0.04 2.70 2.60 2d2nA1 ASP 53 H -0.09 0.32 -0.10 -0.55 8.40 7.98 2d2nA1 ASP 53 HA -0.11 0.19 0.98 -0.75 4.63 4.94 2d2nA1 ASP 53 HB2 -0.04 0.03 -0.01 -0.04 2.71 2.65 2d2nA1 ASP 53 HB3 -0.03 -0.05 0.19 -0.04 2.70 2.78 2d2nA1 MET 54 H -0.22 0.27 0.08 -0.55 8.47 8.06 2d2nA1 MET 54 HA -1.10 0.10 0.32 -0.75 4.52 3.09 2d2nA1 MET 54 HB2 -0.10 -0.01 0.05 -0.04 2.15 2.05 2d2nA1 MET 54 HB3 -0.03 -0.01 0.10 -0.04 2.03 2.06 2d2nA1 MET 54 HG2 -0.80 0.04 -0.02 -0.04 2.63 1.80 2d2nA1 MET 54 HG3 -0.23 0.09 0.03 -0.04 2.56 2.41 2d2nA1 MET 54 HE3 0.05 -0.01 -0.00 -0.04 2.10 2.10 2d2nA1 ASN 55 H -0.03 0.04 -0.53 -0.55 8.53 7.47 2d2nA1 ASN 55 HA 0.08 0.24 0.85 -0.75 4.76 5.18 2d2nA1 ASN 55 HB2 0.01 -0.02 0.01 -0.04 2.88 2.84 2d2nA1 ASN 55 HB3 0.03 0.01 0.15 -0.04 2.79 2.94 2d2nA1 ASN 55 HD21 0.00 0.04 -0.06 -0.04 7.03 6.98 2d2nA1 ASN 55 HD22 -0.00 -0.01 -0.04 -0.04 7.74 7.65 2d2nA1 SER 56 H 0.09 0.36 -0.18 -0.55 8.46 8.18 2d2nA1 SER 56 HA 0.04 0.18 0.68 -0.75 4.49 4.65 2d2nA1 SER 56 HB2 0.06 -0.17 0.15 -0.04 3.95 3.95 2d2nA1 SER 56 HB3 0.03 0.05 0.13 -0.04 3.93 4.10 2d2nA1 ALA 57 H 0.04 0.16 0.17 -0.55 8.40 8.22 2d2nA1 ALA 57 HA 0.04 0.13 0.42 -0.75 4.34 4.17 2d2nA1 ALA 57 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 2d2nA1 ALA 58 H 0.05 0.05 -0.02 -0.55 8.40 7.94 2d2nA1 ALA 58 HA 0.05 0.09 0.25 -0.75 4.34 3.97 2d2nA1 ALA 58 HB3 0.07 0.01 -0.00 -0.04 1.41 1.44 2d2nA1 PHE 59 H 0.20 -0.01 -0.34 -0.55 8.34 7.63 2d2nA1 PHE 59 HA -0.02 0.23 0.34 -0.75 4.62 4.41 2d2nA1 PHE 59 HB2 0.00 0.16 -0.04 -0.04 3.15 3.24 2d2nA1 PHE 59 HB3 -0.01 -0.10 0.05 -0.04 3.06 2.97 2d2nA1 PHE 59 HD2 -0.02 0.21 -0.08 -0.04 7.28 7.34 2d2nA1 PHE 59 HE2 0.06 0.01 -0.00 -0.04 7.38 7.40 2d2nA1 PHE 59 HZ 0.16 0.01 -0.06 -0.04 7.32 7.39 2d2nA1 THR 60 H 0.16 0.46 -0.08 -0.55 8.28 8.27 2d2nA1 THR 60 HA -0.17 -0.01 0.37 -0.75 4.39 3.83 2d2nA1 THR 60 HB 0.02 0.04 0.01 -0.04 4.32 4.35 2d2nA1 THR 60 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.18 2d2nA1 ALA 61 H -0.01 0.58 -0.39 -0.55 8.40 8.03 2d2nA1 ALA 61 HA -0.04 -0.05 0.36 -0.75 4.34 3.85 2d2nA1 ALA 61 HB3 -0.00 0.05 0.05 -0.04 1.41 1.47 2d2nA1 HIS 62 H -0.13 0.62 -0.38 -0.55 8.41 7.98 2d2nA1 HIS 62 HA -0.16 0.03 0.55 -0.75 4.63 4.30 2d2nA1 HIS 62 HB2 -0.18 0.01 0.13 -0.04 3.26 3.18 2d2nA1 HIS 62 HB3 -0.58 0.15 0.25 -0.04 3.20 2.98 2d2nA1 HIS 62 HD2 -1.04 -0.03 -0.29 -0.04 6.97 5.56 2d2nA1 HIS 62 HE1 0.14 0.03 -0.03 -0.04 7.75 7.85 2d2nA1 CYS 63 H -0.63 0.38 0.07 -0.55 8.50 7.78 2d2nA1 CYS 63 HA -0.95 -0.00 0.31 -0.75 4.58 3.19 2d2nA1 CYS 63 HB2 -0.32 0.05 -0.02 -0.04 2.97 2.64 2d2nA1 CYS 63 HB3 -0.36 0.02 -0.23 -0.04 2.97 2.36 2d2nA1 LEU 64 H -0.18 0.48 -0.61 -0.55 8.37 7.51 2d2nA1 LEU 64 HA 0.02 -0.04 0.33 -0.75 4.35 3.91 2d2nA1 LEU 64 HB2 -0.06 0.19 0.11 -0.04 1.64 1.83 2d2nA1 LEU 64 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 2d2nA1 LEU 64 HG -0.05 0.21 0.00 -0.04 1.64 1.76 2d2nA1 LEU 64 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2d2nA1 LEU 64 HD23 0.03 -0.05 -0.11 -0.04 0.89 0.73 2d2nA1 ARG 65 H -0.13 0.42 0.07 -0.55 8.46 8.26 2d2nA1 ARG 65 HA -0.05 -0.05 0.35 -0.75 4.34 3.84 2d2nA1 ARG 65 HB2 -0.33 0.11 0.12 -0.04 1.90 1.77 2d2nA1 ARG 65 HB3 -0.12 -0.05 0.08 -0.04 1.80 1.67 2d2nA1 ARG 65 HG2 -0.07 -0.09 0.13 -0.04 1.67 1.60 2d2nA1 ARG 65 HG3 -0.13 0.39 0.32 -0.04 1.67 2.21 2d2nA1 ARG 65 HD2 -0.18 -0.02 0.05 -0.04 3.22 3.03 2d2nA1 ARG 65 HD3 -0.06 -0.04 0.04 -0.04 3.22 3.11 2d2nA1 VAL 66 H -0.18 0.38 -0.77 -0.55 8.24 7.12 2d2nA1 VAL 66 HA 0.01 0.05 0.60 -0.75 4.13 4.03 2d2nA1 VAL 66 HB 0.00 0.16 0.15 -0.04 2.12 2.39 2d2nA1 VAL 66 HG13 0.25 -0.01 -0.15 -0.04 0.97 1.01 2d2nA1 VAL 66 HG23 0.10 0.01 -0.07 -0.04 0.95 0.94 2d2nA1 THR 67 H 0.07 0.67 0.27 -0.55 8.28 8.73 2d2nA1 THR 67 HA 0.16 -0.02 0.33 -0.75 4.39 4.11 2d2nA1 THR 67 HB 0.17 -0.03 0.05 -0.04 4.32 4.46 2d2nA1 THR 67 HG23 0.23 0.07 0.07 -0.04 1.22 1.55 2d2nA1 GLY 68 H 0.04 0.74 -0.77 -0.55 8.43 7.90 2d2nA1 GLY 68 HA2 0.15 0.02 0.43 -0.51 4.01 4.11 2d2nA1 GLY 68 HA3 0.07 0.03 0.13 -0.51 4.01 3.72 2d2nA1 ALA 69 H 0.01 0.95 0.20 -0.55 8.40 9.02 2d2nA1 ALA 69 HA 0.01 -0.05 0.42 -0.75 4.34 3.96 2d2nA1 ALA 69 HB3 0.02 0.01 0.16 -0.04 1.41 1.55 2d2nA1 LEU 70 H -0.02 1.22 -0.07 -0.55 8.37 8.96 2d2nA1 LEU 70 HA -0.14 -0.03 0.22 -0.75 4.35 3.65 2d2nA1 LEU 70 HB2 -0.02 0.26 -0.06 -0.04 1.64 1.78 2d2nA1 LEU 70 HB3 -0.22 0.04 -0.08 -0.04 1.64 1.34 2d2nA1 LEU 70 HG -0.07 -0.00 -0.03 -0.04 1.64 1.50 2d2nA1 LEU 70 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 2d2nA1 LEU 70 HD23 -0.45 -0.02 -0.01 -0.04 0.89 0.37 2d2nA1 ASN 71 H -0.04 0.47 -1.12 -0.55 8.53 7.30 2d2nA1 ASN 71 HA -0.23 -0.02 0.62 -0.75 4.76 4.37 2d2nA1 ASN 71 HB2 0.22 0.24 0.21 -0.04 2.88 3.51 2d2nA1 ASN 71 HB3 0.15 0.10 0.22 -0.04 2.79 3.22 2d2nA1 ASN 71 HD21 0.36 -0.04 -0.04 -0.04 7.03 7.27 2d2nA1 ASN 71 HD22 0.32 0.01 -0.02 -0.04 7.74 8.01 2d2nA1 ARG 72 H 0.01 0.51 0.19 -0.55 8.46 8.61 2d2nA1 ARG 72 HA 0.01 -0.04 0.31 -0.75 4.34 3.87 2d2nA1 ARG 72 HB2 -0.00 -0.06 0.15 -0.04 1.90 1.94 2d2nA1 ARG 72 HB3 0.01 0.01 0.13 -0.04 1.80 1.90 2d2nA1 ARG 72 HG2 -0.00 -0.05 0.11 -0.04 1.67 1.69 2d2nA1 ARG 72 HG3 -0.02 0.08 -0.38 -0.04 1.67 1.30 2d2nA1 ARG 72 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2d2nA1 ARG 72 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 2d2nA1 LEU 73 H -0.12 0.13 -1.36 -0.55 8.37 6.47 2d2nA1 LEU 73 HA -0.07 0.13 0.81 -0.75 4.35 4.46 2d2nA1 LEU 73 HB2 -0.14 0.14 -0.08 -0.04 1.64 1.52 2d2nA1 LEU 73 HB3 -0.13 -0.02 -0.15 -0.04 1.64 1.30 2d2nA1 LEU 73 HG -0.06 -0.01 -0.09 -0.04 1.64 1.44 2d2nA1 LEU 73 HD13 -0.03 0.07 -0.31 -0.04 0.93 0.62 2d2nA1 LEU 73 HD23 -0.06 -0.00 -0.17 -0.04 0.89 0.62 2d2nA1 ILE 74 H -0.27 0.41 0.12 -0.55 8.25 7.96 2d2nA1 ILE 74 HA -0.22 0.03 0.38 -0.75 4.18 3.62 2d2nA1 ILE 74 HB -0.38 0.05 0.12 -0.04 1.89 1.64 2d2nA1 ILE 74 HG12 -0.43 -0.07 0.11 -0.04 1.49 1.06 2d2nA1 ILE 74 HG13 -0.92 0.32 0.25 -0.04 1.21 0.83 2d2nA1 ILE 74 HG23 -0.26 -0.02 -0.02 -0.04 0.93 0.59 2d2nA1 ILE 74 HD13 -0.70 -0.04 -0.02 -0.04 0.88 0.08 2d2nA1 SER 75 H -0.08 0.44 -0.27 -0.55 8.46 8.00 2d2nA1 SER 75 HA -0.01 0.06 0.46 -0.75 4.49 4.24 2d2nA1 SER 75 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.85 2d2nA1 SER 75 HB3 0.04 0.03 0.02 -0.04 3.93 3.98 2d2nA1 GLN 76 H -0.05 0.24 -0.44 -0.55 8.47 7.66 2d2nA1 GLN 76 HA -0.03 0.02 0.58 -0.75 4.36 4.18 2d2nA1 GLN 76 HB2 -0.04 0.24 0.10 -0.04 2.15 2.41 2d2nA1 GLN 76 HB3 -0.04 0.02 0.03 -0.04 2.02 1.98 2d2nA1 GLN 76 HG2 -0.02 0.07 -0.01 -0.04 2.40 2.39 2d2nA1 GLN 76 HG3 -0.03 -0.15 0.04 -0.04 2.39 2.22 2d2nA1 GLN 76 HE21 -0.01 -0.01 -0.13 -0.04 6.97 6.78 2d2nA1 GLN 76 HE22 -0.02 0.07 -0.16 -0.04 7.69 7.54 2d2nA1 LEU 77 H -0.07 0.30 -0.62 -0.55 8.37 7.43 2d2nA1 LEU 77 HA -0.07 0.06 0.19 -0.75 4.35 3.77 2d2nA1 LEU 77 HB2 -0.09 0.17 0.07 -0.04 1.64 1.74 2d2nA1 LEU 77 HB3 -0.09 -0.06 -0.08 -0.04 1.64 1.36 2d2nA1 LEU 77 HG -0.15 0.00 0.08 -0.04 1.64 1.53 2d2nA1 LEU 77 HD13 -0.19 -0.02 0.03 -0.04 0.93 0.71 2d2nA1 LEU 77 HD23 -0.12 -0.00 -0.08 -0.04 0.89 0.65 2d2nA1 ASP 78 H -0.04 0.16 -0.43 -0.55 8.40 7.54 2d2nA1 ASP 78 HA -0.04 0.11 0.55 -0.75 4.63 4.50 2d2nA1 ASP 78 HB2 -0.02 -0.04 0.04 -0.04 2.71 2.65 2d2nA1 ASP 78 HB3 -0.03 0.00 0.04 -0.04 2.70 2.67 2d2nA1 GLN 79 H -0.03 0.32 -0.23 -0.55 8.47 7.98 2d2nA1 GLN 79 HA -0.02 0.05 0.61 -0.75 4.36 4.24 2d2nA1 GLN 79 HB2 -0.02 0.18 0.27 -0.04 2.15 2.53 2d2nA1 GLN 79 HB3 -0.02 -0.23 0.15 -0.04 2.02 1.88 2d2nA1 GLN 79 HG2 -0.02 0.04 0.04 -0.04 2.40 2.42 2d2nA1 GLN 79 HG3 -0.01 0.02 0.05 -0.04 2.39 2.40 2d2nA1 GLN 79 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2d2nA1 GLN 79 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 2d2nA1 GLN 80 H -0.02 0.34 0.14 -0.55 8.47 8.38 2d2nA1 GLN 80 HA -0.03 0.16 0.27 -0.75 4.36 4.01 2d2nA1 GLN 80 HB2 -0.02 -0.09 0.18 -0.04 2.15 2.18 2d2nA1 GLN 80 HB3 -0.02 0.02 -0.01 -0.04 2.02 1.97 2d2nA1 GLN 80 HG2 -0.02 0.13 0.09 -0.04 2.40 2.55 2d2nA1 GLN 80 HG3 -0.02 -0.03 0.06 -0.04 2.39 2.36 2d2nA1 GLN 80 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.91 2d2nA1 GLN 80 HE22 -0.03 0.09 0.00 -0.04 7.69 7.71 2d2nA1 ALA 81 H -0.02 0.09 -0.06 -0.55 8.40 7.87 2d2nA1 ALA 81 HA -0.01 0.10 0.41 -0.75 4.34 4.09 2d2nA1 ALA 81 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 2d2nA1 THR 82 H -0.02 0.07 -0.27 -0.55 8.28 7.52 2d2nA1 THR 82 HA -0.01 0.07 0.53 -0.75 4.39 4.22 2d2nA1 THR 82 HB -0.02 0.12 0.14 -0.04 4.32 4.52 2d2nA1 THR 82 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.15 2d2nA1 ILE 83 H -0.02 0.77 0.04 -0.55 8.25 8.48 2d2nA1 ILE 83 HA -0.03 0.03 0.40 -0.75 4.18 3.82 2d2nA1 ILE 83 HB -0.04 0.13 -0.07 -0.04 1.89 1.86 2d2nA1 ILE 83 HG12 -0.04 -0.02 -0.13 -0.04 1.49 1.26 2d2nA1 ILE 83 HG13 -0.05 -0.05 0.02 -0.04 1.21 1.10 2d2nA1 ILE 83 HG23 -0.04 0.05 -0.14 -0.04 0.93 0.76 2d2nA1 ILE 83 HD13 -0.07 0.01 -0.21 -0.04 0.88 0.56 2d2nA1 ASN 84 H -0.02 0.37 -0.32 -0.55 8.53 8.02 2d2nA1 ASN 84 HA -0.02 0.08 0.47 -0.75 4.76 4.53 2d2nA1 ASN 84 HB2 -0.01 0.06 0.16 -0.04 2.88 3.05 2d2nA1 ASN 84 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 2d2nA1 ASN 84 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 2d2nA1 ASN 84 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.65 2d2nA1 ALA 85 H -0.01 0.35 -0.16 -0.55 8.40 8.04 2d2nA1 ALA 85 HA 0.02 0.01 0.37 -0.75 4.34 3.98 2d2nA1 ALA 85 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 2d2nA1 ASP 86 H -0.00 0.65 0.05 -0.55 8.40 8.55 2d2nA1 ASP 86 HA 0.02 -0.05 0.33 -0.75 4.63 4.18 2d2nA1 ASP 86 HB2 -0.02 0.03 0.13 -0.04 2.71 2.81 2d2nA1 ASP 86 HB3 -0.01 0.07 0.10 -0.04 2.70 2.82 2d2nA1 LEU 87 H 0.00 0.65 -0.46 -0.55 8.37 8.02 2d2nA1 LEU 87 HA 0.01 -0.07 0.28 -0.75 4.35 3.82 2d2nA1 LEU 87 HB2 -0.01 0.12 0.28 -0.04 1.64 1.99 2d2nA1 LEU 87 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.47 2d2nA1 LEU 87 HG -0.03 -0.08 0.01 -0.04 1.64 1.51 2d2nA1 LEU 87 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2d2nA1 LEU 87 HD23 -0.04 -0.07 -0.03 -0.04 0.89 0.71 2d2nA1 ALA 88 H 0.03 0.64 -0.07 -0.55 8.40 8.45 2d2nA1 ALA 88 HA 0.02 0.08 0.50 -0.75 4.34 4.18 2d2nA1 ALA 88 HB3 0.03 -0.02 0.13 -0.04 1.41 1.50 2d2nA1 HIS 89 H 0.14 0.57 -0.02 -0.55 8.41 8.56 2d2nA1 HIS 89 HA 0.02 -0.05 0.35 -0.75 4.63 4.20 2d2nA1 HIS 89 HB2 0.01 -0.06 0.07 -0.04 3.26 3.25 2d2nA1 HIS 89 HB3 0.02 0.18 0.13 -0.04 3.20 3.49 2d2nA1 HIS 89 HD2 0.03 0.02 -0.17 -0.04 6.97 6.80 2d2nA1 HIS 89 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 2d2nA1 LEU 90 H 0.12 0.53 -0.29 -0.55 8.37 8.19 2d2nA1 LEU 90 HA 0.12 -0.05 0.33 -0.75 4.35 4.00 2d2nA1 LEU 90 HB2 0.06 0.17 0.11 -0.04 1.64 1.94 2d2nA1 LEU 90 HB3 0.06 -0.01 -0.10 -0.04 1.64 1.55 2d2nA1 LEU 90 HG 0.10 -0.01 -0.05 -0.04 1.64 1.64 2d2nA1 LEU 90 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 2d2nA1 LEU 90 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 2d2nA1 ALA 91 H 0.04 0.51 -0.07 -0.55 8.40 8.34 2d2nA1 ALA 91 HA 0.06 0.23 0.56 -0.75 4.34 4.43 2d2nA1 ALA 91 HB3 0.01 0.09 0.16 -0.04 1.41 1.63 2d2nA1 GLY 92 H 0.00 0.50 -0.12 -0.55 8.43 8.26 2d2nA1 GLY 92 HA2 0.02 0.00 0.50 -0.51 4.01 4.02 2d2nA1 GLY 92 HA3 -0.02 0.01 0.37 -0.51 4.01 3.86 2d2nA1 GLN 93 H 0.13 0.63 -0.78 -0.55 8.47 7.91 2d2nA1 GLN 93 HA -0.02 0.07 0.88 -0.75 4.36 4.54 2d2nA1 GLN 93 HB2 0.14 0.24 0.11 -0.04 2.15 2.60 2d2nA1 GLN 93 HB3 -0.01 -0.13 0.17 -0.04 2.02 2.01 2d2nA1 GLN 93 HG2 -0.13 -0.02 -0.09 -0.04 2.40 2.12 2d2nA1 GLN 93 HG3 -0.11 0.39 -0.04 -0.04 2.39 2.58 2d2nA1 GLN 93 HE21 0.10 -0.07 -0.01 -0.04 6.97 6.95 2d2nA1 GLN 93 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.60 2d2nA1 HIS 94 H 0.19 0.52 0.14 -0.55 8.41 8.71 2d2nA1 HIS 94 HA 0.08 0.06 0.87 -0.75 4.63 4.88 2d2nA1 HIS 94 HB2 0.13 0.31 0.25 -0.04 3.26 3.92 2d2nA1 HIS 94 HB3 0.18 -0.07 0.24 -0.04 3.20 3.50 2d2nA1 HIS 94 HD2 0.11 -0.08 0.02 -0.04 6.97 6.98 2d2nA1 HIS 94 HE1 0.07 -0.07 -0.06 -0.04 7.75 7.65 2d2nA1 ALA 95 H 0.07 0.01 -0.11 -0.55 8.40 7.82 2d2nA1 ALA 95 HA 0.05 0.16 0.53 -0.75 4.34 4.33 2d2nA1 ALA 95 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 2d2nA1 SER 96 H 0.02 0.03 -0.19 -0.55 8.46 7.78 2d2nA1 SER 96 HA 0.01 0.04 0.38 -0.75 4.49 4.17 2d2nA1 SER 96 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 2d2nA1 SER 96 HB3 0.01 0.00 0.06 -0.04 3.93 3.95 2d2nA1 ARG 97 H 0.01 0.05 -0.13 -0.55 8.46 7.84 2d2nA1 ARG 97 HA 0.00 -0.06 0.36 -0.75 4.34 3.89 2d2nA1 ARG 97 HB2 0.02 0.05 0.05 -0.04 1.90 1.97 2d2nA1 ARG 97 HB3 -0.03 0.04 -0.01 -0.04 1.80 1.77 2d2nA1 ARG 97 HG2 -0.04 0.07 0.07 -0.04 1.67 1.73 2d2nA1 ARG 97 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.60 2d2nA1 ARG 97 HD2 -0.01 -0.17 0.07 -0.04 3.22 3.07 2d2nA1 ARG 97 HD3 -0.04 0.10 0.07 -0.04 3.22 3.31 2d2nA1 ASN 98 H 0.00 0.02 0.20 -0.55 8.53 8.21 2d2nA1 ASN 98 HA 0.02 0.15 0.50 -0.75 4.76 4.68 2d2nA1 ASN 98 HB2 0.00 -0.08 0.18 -0.04 2.88 2.95 2d2nA1 ASN 98 HB3 0.01 -0.03 0.04 -0.04 2.79 2.76 2d2nA1 ASN 98 HD21 -0.00 0.00 0.07 -0.04 7.03 7.06 2d2nA1 ASN 98 HD22 -0.00 -0.06 0.11 -0.04 7.74 7.74 2d2nA1 LEU 99 H 0.05 0.32 0.25 -0.55 8.37 8.45 2d2nA1 LEU 99 HA 0.08 0.08 1.00 -0.75 4.35 4.75 2d2nA1 LEU 99 HB2 0.19 0.07 0.14 -0.04 1.64 2.00 2d2nA1 LEU 99 HB3 0.35 -0.12 0.07 -0.04 1.64 1.90 2d2nA1 LEU 99 HG 0.17 0.35 -0.19 -0.04 1.64 1.93 2d2nA1 LEU 99 HD13 0.53 -0.01 0.02 -0.04 0.93 1.43 2d2nA1 LEU 99 HD23 0.07 -0.00 -0.13 -0.04 0.89 0.79 2d2nA1 ASP 100 H 0.07 0.07 0.16 -0.55 8.40 8.15 2d2nA1 ASP 100 HA -0.00 0.26 0.68 -0.75 4.63 4.81 2d2nA1 ASP 100 HB2 0.02 -0.03 0.17 -0.04 2.71 2.82 2d2nA1 ASP 100 HB3 0.02 0.13 0.07 -0.04 2.70 2.88 2d2nA1 ALA 101 H -0.01 0.24 0.15 -0.55 8.40 8.23 2d2nA1 ALA 101 HA -0.04 0.16 0.62 -0.75 4.34 4.33 2d2nA1 ALA 101 HB3 -0.03 0.05 0.12 -0.04 1.41 1.50 2d2nA1 SER 102 H 0.06 0.04 -0.52 -0.55 8.46 7.50 2d2nA1 SER 102 HA 0.07 0.24 0.77 -0.75 4.49 4.81 2d2nA1 SER 102 HB2 0.05 0.08 0.08 -0.04 3.95 4.12 2d2nA1 SER 102 HB3 0.04 0.02 -0.01 -0.04 3.93 3.94 2d2nA1 ASN 103 H 0.16 0.23 -0.17 -0.55 8.53 8.21 2d2nA1 ASN 103 HA 0.09 0.20 0.64 -0.75 4.76 4.94 2d2nA1 ASN 103 HB2 0.32 0.13 0.15 -0.04 2.88 3.43 2d2nA1 ASN 103 HB3 0.11 0.07 -0.00 -0.04 2.79 2.93 2d2nA1 ASN 103 HD21 0.06 0.09 0.12 -0.04 7.03 7.25 2d2nA1 ASN 103 HD22 0.15 0.09 0.20 -0.04 7.74 8.13 2d2nA1 PHE 104 H 0.57 0.25 0.01 -0.55 8.34 8.62 2d2nA1 PHE 104 HA 0.12 0.11 0.44 -0.75 4.62 4.53 2d2nA1 PHE 104 HB2 0.03 -0.02 0.08 -0.04 3.15 3.20 2d2nA1 PHE 104 HB3 0.03 0.03 -0.02 -0.04 3.06 3.06 2d2nA1 PHE 104 HD2 -0.03 -0.11 0.04 -0.04 7.28 7.15 2d2nA1 PHE 104 HE2 -0.06 0.06 -0.12 -0.04 7.38 7.22 2d2nA1 PHE 104 HZ -0.12 0.19 -0.04 -0.04 7.32 7.30 2d2nA1 ALA 105 H 0.22 0.18 -0.42 -0.55 8.40 7.83 2d2nA1 ALA 105 HA 0.23 0.06 0.29 -0.75 4.34 4.16 2d2nA1 ALA 105 HB3 0.10 0.03 0.03 -0.04 1.41 1.53 2d2nA1 ALA 106 H 0.11 0.03 -1.08 -0.55 8.40 6.91 2d2nA1 ALA 106 HA 0.02 0.11 0.52 -0.75 4.34 4.23 2d2nA1 ALA 106 HB3 0.04 0.11 0.14 -0.04 1.41 1.66 2d2nA1 MET 107 H 0.02 0.69 0.07 -0.55 8.47 8.70 2d2nA1 MET 107 HA -0.15 0.01 0.43 -0.75 4.52 4.06 2d2nA1 MET 107 HB2 -0.13 0.03 0.10 -0.04 2.15 2.11 2d2nA1 MET 107 HB3 0.02 0.10 0.25 -0.04 2.03 2.36 2d2nA1 MET 107 HG2 -0.07 0.05 -0.04 -0.04 2.63 2.52 2d2nA1 MET 107 HG3 -0.11 -0.03 -0.27 -0.04 2.56 2.11 2d2nA1 MET 107 HE3 -0.24 0.02 -0.05 -0.04 2.10 1.79 2d2nA1 GLY 108 H -0.10 0.63 -0.07 -0.55 8.43 8.34 2d2nA1 GLY 108 HA2 -1.09 -0.03 0.30 -0.51 4.01 2.68 2d2nA1 GLY 108 HA3 -1.37 0.08 0.23 -0.51 4.01 2.44 2d2nA1 GLN 109 H -0.13 0.30 -1.26 -0.55 8.47 6.83 2d2nA1 GLN 109 HA -0.06 0.06 0.59 -0.75 4.36 4.20 2d2nA1 GLN 109 HB2 -0.03 0.17 0.17 -0.04 2.15 2.41 2d2nA1 GLN 109 HB3 -0.04 -0.04 -0.08 -0.04 2.02 1.82 2d2nA1 GLN 109 HG2 -0.00 -0.07 0.01 -0.04 2.40 2.30 2d2nA1 GLN 109 HG3 0.01 0.09 -0.01 -0.04 2.39 2.44 2d2nA1 GLN 109 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2d2nA1 GLN 109 HE22 0.03 0.08 -0.05 -0.04 7.69 7.71 2d2nA1 ALA 110 H -0.14 0.48 0.09 -0.55 8.40 8.28 2d2nA1 ALA 110 HA -0.12 0.03 0.36 -0.75 4.34 3.85 2d2nA1 ALA 110 HB3 -0.17 0.04 0.12 -0.04 1.41 1.35 2d2nA1 VAL 111 H -0.21 0.59 -0.04 -0.55 8.24 8.03 2d2nA1 VAL 111 HA -0.12 0.03 0.38 -0.75 4.13 3.66 2d2nA1 VAL 111 HB -0.27 0.00 0.05 -0.04 2.12 1.86 2d2nA1 VAL 111 HG13 0.06 0.00 -0.25 -0.04 0.97 0.75 2d2nA1 VAL 111 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 2d2nA1 MET 112 H -0.16 0.38 -0.39 -0.55 8.47 7.76 2d2nA1 MET 112 HA -0.31 -0.00 0.32 -0.75 4.52 3.78 2d2nA1 MET 112 HB2 -0.04 0.22 0.13 -0.04 2.15 2.42 2d2nA1 MET 112 HB3 0.04 -0.06 0.14 -0.04 2.03 2.11 2d2nA1 MET 112 HG2 0.10 -0.07 -0.04 -0.04 2.63 2.59 2d2nA1 MET 112 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.50 2d2nA1 MET 112 HE3 0.29 -0.01 0.03 -0.04 2.10 2.38 2d2nA1 SER 113 H -0.17 0.24 -0.90 -0.55 8.46 7.08 2d2nA1 SER 113 HA -0.15 0.11 0.78 -0.75 4.49 4.48 2d2nA1 SER 113 HB2 -0.09 -0.08 0.03 -0.04 3.95 3.77 2d2nA1 SER 113 HB3 -0.09 0.02 -0.04 -0.04 3.93 3.79 2d2nA1 VAL 114 H -0.20 0.31 0.05 -0.55 8.24 7.85 2d2nA1 VAL 114 HA -0.16 0.07 0.52 -0.75 4.13 3.81 2d2nA1 VAL 114 HB -0.25 0.08 0.29 -0.04 2.12 2.20 2d2nA1 VAL 114 HG13 -0.61 -0.01 -0.18 -0.04 0.97 0.12 2d2nA1 VAL 114 HG23 -0.21 0.02 -0.01 -0.04 0.95 0.70 2d2nA1 VAL 115 H -0.24 0.41 0.12 -0.55 8.24 7.97 2d2nA1 VAL 115 HA 0.01 0.01 0.32 -0.75 4.13 3.72 2d2nA1 VAL 115 HB -0.71 0.05 0.01 -0.04 2.12 1.43 2d2nA1 VAL 115 HG13 -0.56 -0.01 -0.26 -0.04 0.97 0.10 2d2nA1 VAL 115 HG23 -0.07 0.03 0.02 -0.04 0.95 0.89 2d2nA1 PRO 116 HA -0.43 0.01 0.23 -0.51 4.44 3.74 2d2nA1 PRO 116 HB2 -0.32 0.04 -0.09 -0.04 2.28 1.87 2d2nA1 PRO 116 HB3 -1.87 -0.07 -0.03 -0.04 2.02 0.01 2d2nA1 PRO 116 HG2 -0.33 0.10 -0.22 -0.04 2.03 1.54 2d2nA1 PRO 116 HG3 -0.50 0.17 -0.04 -0.04 2.03 1.62 2d2nA1 PRO 116 HD2 -0.45 -0.00 -0.77 -0.04 3.68 2.42 2d2nA1 PRO 116 HD3 -1.09 0.06 -0.12 -0.04 3.65 2.46 2d2nA1 THR 117 H -0.19 0.32 -0.62 -0.55 8.28 7.24 2d2nA1 THR 117 HA -0.11 0.06 0.47 -0.75 4.39 4.06 2d2nA1 THR 117 HB -0.19 -0.08 0.05 -0.04 4.32 4.06 2d2nA1 THR 117 HG23 -0.13 -0.00 0.01 -0.04 1.22 1.06 2d2nA1 HIS 118 H 0.06 0.40 -0.14 -0.55 8.41 8.18 2d2nA1 HIS 118 HA -0.02 0.06 0.51 -0.75 4.63 4.42 2d2nA1 HIS 118 HB2 0.02 0.09 0.07 -0.04 3.26 3.41 2d2nA1 HIS 118 HB3 -0.00 -0.01 0.17 -0.04 3.20 3.32 2d2nA1 HIS 118 HD2 0.03 -0.03 0.03 -0.04 6.97 6.95 2d2nA1 HIS 118 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.57 2d2nA1 LEU 119 H -0.00 0.36 -0.53 -0.55 8.37 7.65 2d2nA1 LEU 119 HA 0.05 0.22 0.96 -0.75 4.35 4.83 2d2nA1 LEU 119 HB2 0.07 -0.01 -0.23 -0.04 1.64 1.43 2d2nA1 LEU 119 HB3 0.11 -0.16 0.05 -0.04 1.64 1.60 2d2nA1 LEU 119 HG 0.05 0.02 -0.40 -0.04 1.64 1.27 2d2nA1 LEU 119 HD13 0.16 0.00 -0.14 -0.04 0.93 0.91 2d2nA1 LEU 119 HD23 0.08 0.06 -0.30 -0.04 0.89 0.69 2d2nA1 ASP 120 H 0.06 0.09 0.16 -0.55 8.40 8.16 2d2nA1 ASP 120 HA 0.04 0.20 0.70 -0.75 4.63 4.81 2d2nA1 ASP 120 HB2 0.05 -0.05 0.14 -0.04 2.71 2.80 2d2nA1 ASP 120 HB3 0.04 -0.02 0.01 -0.04 2.70 2.69 2d2nA1 CYS 121 H 0.10 0.08 0.07 -0.55 8.50 8.20 2d2nA1 CYS 121 HA 0.11 0.16 0.79 -0.75 4.58 4.89 2d2nA1 CYS 121 HB2 0.10 -0.02 0.04 -0.04 2.97 3.05 2d2nA1 CYS 121 HB3 0.09 -0.03 -0.05 -0.04 2.97 2.94 2d2nA1 PHE 122 H 0.18 0.27 0.04 -0.55 8.34 8.28 2d2nA1 PHE 122 HA 0.16 0.06 0.62 -0.75 4.62 4.70 2d2nA1 PHE 122 HB2 -0.02 0.12 -0.18 -0.04 3.15 3.03 2d2nA1 PHE 122 HB3 -0.01 0.06 -0.19 -0.04 3.06 2.88 2d2nA1 PHE 122 HD2 -0.31 0.02 -0.11 -0.04 7.28 6.84 2d2nA1 PHE 122 HE2 -0.67 0.01 -0.10 -0.04 7.38 6.57 2d2nA1 PHE 122 HZ -0.15 0.04 -0.05 -0.04 7.32 7.12 2d2nA1 ASN 123 H 0.06 0.18 -0.01 -0.55 8.53 8.22 2d2nA1 ASN 123 HA -0.19 0.14 0.69 -0.75 4.76 4.64 2d2nA1 ASN 123 HB2 0.08 0.02 0.10 -0.04 2.88 3.05 2d2nA1 ASN 123 HB3 0.01 -0.14 -0.02 -0.04 2.79 2.60 2d2nA1 ASN 123 HD21 0.02 0.07 -0.03 -0.04 7.03 7.05 2d2nA1 ASN 123 HD22 0.02 -0.07 -0.01 -0.04 7.74 7.64 2d2nA1 GLN 124 H -0.35 0.28 0.16 -0.55 8.47 8.01 2d2nA1 GLN 124 HA -0.33 0.13 0.27 -0.75 4.36 3.68 2d2nA1 GLN 124 HB2 -0.06 0.11 0.18 -0.04 2.15 2.34 2d2nA1 GLN 124 HB3 0.01 -0.19 0.20 -0.04 2.02 2.00 2d2nA1 GLN 124 HG2 0.07 0.02 0.02 -0.04 2.40 2.46 2d2nA1 GLN 124 HG3 0.09 -0.03 -0.12 -0.04 2.39 2.29 2d2nA1 GLN 124 HE21 0.12 0.08 0.01 -0.04 6.97 7.15 2d2nA1 GLN 124 HE22 0.08 -0.03 0.02 -0.04 7.69 7.72 2d2nA1 HIS 125 H 0.10 0.12 -0.02 -0.55 8.41 8.06 2d2nA1 HIS 125 HA 0.05 0.08 0.36 -0.75 4.63 4.36 2d2nA1 HIS 125 HB2 0.01 0.05 0.14 -0.04 3.26 3.42 2d2nA1 HIS 125 HB3 0.00 -0.13 0.14 -0.04 3.20 3.18 2d2nA1 HIS 125 HD2 0.00 -0.03 -0.04 -0.04 6.97 6.86 2d2nA1 HIS 125 HE1 0.02 0.05 -0.02 -0.04 7.75 7.75 2d2nA1 ALA 126 H 0.12 0.07 -0.08 -0.55 8.40 7.96 2d2nA1 ALA 126 HA -0.05 -0.05 0.31 -0.75 4.34 3.79 2d2nA1 ALA 126 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2d2nA1 TRP 127 H 0.23 0.48 -0.59 -0.55 7.97 7.54 2d2nA1 TRP 127 HA 0.05 0.01 0.58 -0.75 4.62 4.51 2d2nA1 TRP 127 HB2 0.04 0.24 0.14 -0.04 3.23 3.61 2d2nA1 TRP 127 HB3 0.19 -0.04 -0.04 -0.04 3.23 3.30 2d2nA1 TRP 127 HD1 -0.08 0.04 -0.11 -0.04 7.22 7.04 2d2nA1 TRP 127 HE1 0.29 -0.02 -0.12 -0.04 10.20 10.31 2d2nA1 TRP 127 HE3 0.16 -0.02 -0.08 -0.04 7.59 7.61 2d2nA1 TRP 127 HZ2 0.36 0.01 -0.29 -0.04 7.44 7.47 2d2nA1 TRP 127 HZ3 0.14 0.01 -0.08 -0.04 7.13 7.15 2d2nA1 TRP 127 HH2 0.68 0.00 -0.07 -0.04 7.19 7.76 2d2nA1 GLY 128 H 0.19 0.56 0.30 -0.55 8.43 8.93 2d2nA1 GLY 128 HA2 0.22 0.01 0.37 -0.51 4.01 4.10 2d2nA1 GLY 128 HA3 0.08 0.01 0.36 -0.51 4.01 3.95 2d2nA1 GLU 129 H -0.17 0.40 -0.31 -0.55 8.60 7.97 2d2nA1 GLU 129 HA -0.10 0.01 0.25 -0.75 4.29 3.70 2d2nA1 GLU 129 HB2 -0.27 -0.00 -0.07 -0.04 2.09 1.71 2d2nA1 GLU 129 HB3 -0.13 -0.00 -0.05 -0.04 1.99 1.77 2d2nA1 GLU 129 HG2 -0.10 -0.01 -0.02 -0.04 2.34 2.17 2d2nA1 GLU 129 HG3 -0.09 -0.08 -0.61 -0.04 2.34 1.52 2d2nA1 CYS 130 H -0.10 0.40 -0.13 -0.55 8.50 8.13 2d2nA1 CYS 130 HA -0.11 -0.02 0.43 -0.75 4.58 4.13 2d2nA1 CYS 130 HB2 -0.26 0.07 0.13 -0.04 2.97 2.87 2d2nA1 CYS 130 HB3 -0.20 -0.01 0.03 -0.04 2.97 2.75 2d2nA1 TYR 131 H 0.16 0.85 -0.03 -0.55 8.29 8.72 2d2nA1 TYR 131 HA 0.00 0.02 0.35 -0.75 4.56 4.18 2d2nA1 TYR 131 HB2 0.20 -0.02 0.04 -0.04 3.06 3.24 2d2nA1 TYR 131 HB3 0.10 0.08 0.08 -0.04 2.98 3.20 2d2nA1 TYR 131 HD2 0.05 0.04 -0.04 -0.04 7.15 7.16 2d2nA1 TYR 131 HE2 0.01 0.05 -0.06 -0.04 6.85 6.81 2d2nA1 GLU 132 H 0.00 0.68 -0.33 -0.55 8.60 8.41 2d2nA1 GLU 132 HA -0.22 -0.05 0.44 -0.75 4.29 3.71 2d2nA1 GLU 132 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 2d2nA1 GLU 132 HB3 -0.05 0.43 0.35 -0.04 1.99 2.68 2d2nA1 GLU 132 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.22 2d2nA1 GLU 132 HG3 -0.07 0.02 -0.21 -0.04 2.34 2.04 2d2nA1 ARG 133 H -0.09 0.83 0.20 -0.55 8.46 8.84 2d2nA1 ARG 133 HA -0.08 -0.05 0.30 -0.75 4.34 3.76 2d2nA1 ARG 133 HB2 -0.09 -0.02 0.14 -0.04 1.90 1.89 2d2nA1 ARG 133 HB3 -0.10 0.12 0.03 -0.04 1.80 1.80 2d2nA1 ARG 133 HG2 -0.06 -0.01 0.10 -0.04 1.67 1.66 2d2nA1 ARG 133 HG3 -0.07 0.05 0.05 -0.04 1.67 1.66 2d2nA1 ARG 133 HD2 -0.08 0.07 -0.05 -0.04 3.22 3.12 2d2nA1 ARG 133 HD3 -0.06 -0.06 0.14 -0.04 3.22 3.20 2d2nA1 ILE 134 H -0.19 0.19 -1.28 -0.55 8.25 6.42 2d2nA1 ILE 134 HA -0.10 0.10 0.73 -0.75 4.18 4.16 2d2nA1 ILE 134 HB -0.19 0.11 0.12 -0.04 1.89 1.89 2d2nA1 ILE 134 HG12 -0.11 -0.04 -0.15 -0.04 1.49 1.14 2d2nA1 ILE 134 HG13 -0.12 0.35 -0.07 -0.04 1.21 1.33 2d2nA1 ILE 134 HG23 -0.08 -0.03 -0.17 -0.04 0.93 0.61 2d2nA1 ILE 134 HD13 -0.12 -0.05 -0.12 -0.04 0.88 0.56 2d2nA1 ALA 135 H -0.46 0.74 0.28 -0.55 8.40 8.41 2d2nA1 ALA 135 HA -0.01 -0.01 0.36 -0.75 4.34 3.91 2d2nA1 ALA 135 HB3 -0.35 -0.03 0.13 -0.04 1.41 1.11 2d2nA1 SER 136 H -0.12 0.54 -0.12 -0.55 8.46 8.21 2d2nA1 SER 136 HA -0.10 -0.11 0.31 -0.75 4.49 3.84 2d2nA1 SER 136 HB2 -0.07 0.05 -0.01 -0.04 3.95 3.88 2d2nA1 SER 136 HB3 -0.06 -0.02 -0.03 -0.04 3.93 3.77 2d2nA1 GLY 137 H -0.06 0.23 -0.17 -0.55 8.43 7.88 2d2nA1 GLY 137 HA2 -0.04 -0.07 0.22 -0.51 4.01 3.62 2d2nA1 GLY 137 HA3 -0.04 0.07 0.26 -0.51 4.01 3.79 2d2nA1 ILE 138 H -0.00 0.38 -0.65 -0.55 8.25 7.42 2d2nA1 ILE 138 HA 0.01 0.12 0.65 -0.75 4.18 4.21 2d2nA1 ILE 138 HB 0.22 0.01 0.04 -0.04 1.89 2.13 2d2nA1 ILE 138 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.30 2d2nA1 ILE 138 HG13 -0.02 0.21 -0.05 -0.04 1.21 1.31 2d2nA1 ILE 138 HG23 -0.20 -0.04 -0.05 -0.04 0.93 0.60 2d2nA1 ILE 138 HD13 -0.06 -0.06 -0.15 -0.04 0.88 0.56 2d2nA1 SER 139 H -0.08 0.80 0.16 -0.55 8.46 8.79 2d2nA1 SER 139 HA -0.21 0.21 1.00 -0.75 4.49 4.73 2d2nA1 SER 139 HB2 -0.57 -0.06 0.01 -0.04 3.95 3.29 2d2nA1 SER 139 HB3 -1.57 -0.05 -0.01 -0.04 3.93 2.26 2d2nA1 GLY 140 H -0.16 0.03 0.08 -0.55 8.43 7.83 2d2nA1 GLY 140 HA2 -0.07 0.16 0.17 -0.51 4.01 3.76 2d2nA1 GLY 140 HA3 -0.09 0.07 0.20 -0.51 4.01 3.68