============================================================================= 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. HIS 9 0.900 124.414 44.870 -0.374 -99.200 -91.000 TRP 22 1.040 120.878 53.880 3.422 -99.200 -91.000 TRP6 22 1.020 120.165 52.958 1.380 -99.200 -91.000 TYR 50 0.840 136.759 50.843 3.442 -99.200 -91.000 TYR 53 0.840 128.023 47.689 -3.874 -99.200 -91.000 PHE 58 1.000 114.563 58.225 -7.657 -99.200 -91.000 HIS 67 0.900 113.831 68.608 -16.265 -99.200 -91.000 HIS 72 0.900 121.827 56.664 -5.306 -99.200 -91.000 TYR 81 0.840 138.684 66.428 3.416 -99.200 -91.000 TRP 108 1.040 107.114 58.608 -14.053 -99.200 -91.000 TRP6 108 1.020 108.389 59.282 -12.195 -99.200 -91.000 TYR 109 0.840 108.238 50.009 -12.646 -99.200 -91.000 TYR 113 0.840 125.666 49.885 -9.404 -99.200 -91.000 PHE 118 1.000 135.200 57.961 -4.406 -99.200 -91.000 TYR 135 0.840 108.296 61.076 -8.007 -99.200 -91.000 PHE 138 1.000 111.648 52.121 0.263 -99.200 -91.000 TYR 145 0.840 121.542 47.737 -5.223 -99.200 -91.000 PHE 146 1.000 125.570 53.725 1.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tunD1 THR 7 HA 0.01 0.08 -0.07 -0.75 4.39 3.66 2tunD1 THR 7 HB 0.00 0.18 -0.06 -0.04 4.32 4.40 2tunD1 THR 7 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 2tunD1 PRO 8 HA 0.00 0.06 0.32 -0.51 4.44 4.31 2tunD1 PRO 8 HB2 0.00 -0.14 0.19 -0.04 2.28 2.29 2tunD1 PRO 8 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 2tunD1 PRO 8 HG2 0.00 0.00 0.11 -0.04 2.03 2.10 2tunD1 PRO 8 HG3 0.00 0.01 0.06 -0.04 2.03 2.05 2tunD1 PRO 8 HD2 0.00 0.03 0.45 -0.04 3.68 4.12 2tunD1 PRO 8 HD3 0.00 0.11 -0.06 -0.04 3.65 3.67 2tunD1 SER 9 H 0.00 0.14 0.09 -0.55 8.46 8.15 2tunD1 SER 9 HA -0.00 0.01 0.47 -0.75 4.49 4.22 2tunD1 SER 9 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2tunD1 SER 9 HB3 0.01 0.10 0.09 -0.04 3.93 4.08 2tunD1 ASP 10 H -0.00 0.09 0.19 -0.55 8.40 8.13 2tunD1 ASP 10 HA 0.00 0.17 0.56 -0.75 4.63 4.61 2tunD1 ASP 10 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 2tunD1 ASP 10 HB3 -0.00 -0.03 0.08 -0.04 2.70 2.71 2tunD1 LYS 11 H -0.00 -0.05 -0.30 -0.55 8.42 7.51 2tunD1 LYS 11 HA -0.02 0.14 0.53 -0.75 4.32 4.22 2tunD1 LYS 11 HB2 -0.02 -0.02 0.01 -0.04 1.87 1.80 2tunD1 LYS 11 HB3 -0.05 0.02 -0.04 -0.04 1.79 1.67 2tunD1 LYS 11 HG2 -0.04 0.04 -0.05 -0.04 1.46 1.36 2tunD1 LYS 11 HG3 -0.02 -0.11 -0.02 -0.04 1.46 1.26 2tunD1 LYS 11 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 2tunD1 LYS 11 HD3 -0.08 -0.04 -0.26 -0.04 1.68 1.27 2tunD1 LYS 11 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.84 2tunD1 LYS 11 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.83 2tunD1 PRO 12 HA 0.05 0.01 0.47 -0.51 4.44 4.45 2tunD1 PRO 12 HB2 0.34 -0.09 0.09 -0.04 2.28 2.58 2tunD1 PRO 12 HB3 0.12 0.13 0.05 -0.04 2.02 2.28 2tunD1 PRO 12 HG2 0.10 -0.02 0.03 -0.04 2.03 2.10 2tunD1 PRO 12 HG3 0.05 0.19 0.10 -0.04 2.03 2.33 2tunD1 PRO 12 HD2 -0.07 -0.01 0.16 -0.04 3.68 3.72 2tunD1 PRO 12 HD3 -0.01 0.17 0.27 -0.04 3.65 4.04 2tunD1 VAL 13 H 0.03 0.15 0.26 -0.55 8.24 8.13 2tunD1 VAL 13 HA 0.05 0.32 1.04 -0.75 4.13 4.79 2tunD1 VAL 13 HB 0.05 -0.00 0.04 -0.04 2.12 2.17 2tunD1 VAL 13 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 2tunD1 VAL 13 HG23 0.03 0.01 0.11 -0.04 0.95 1.05 2tunD1 ALA 14 H -0.03 0.63 0.29 -0.55 8.40 8.74 2tunD1 ALA 14 HA -0.03 0.41 1.16 -0.75 4.34 5.12 2tunD1 ALA 14 HB3 -0.15 -0.02 -0.11 -0.04 1.41 1.08 2tunD1 HIS 15 H 0.05 0.47 -0.11 -0.55 8.41 8.28 2tunD1 HIS 15 HA -0.11 0.27 1.13 -0.75 4.63 5.17 2tunD1 HIS 15 HB2 0.03 0.00 0.05 -0.04 3.26 3.30 2tunD1 HIS 15 HB3 0.02 -0.18 0.32 -0.04 3.20 3.31 2tunD1 HIS 15 HD2 0.08 -0.08 -0.42 -0.04 6.97 6.51 2tunD1 HIS 15 HE1 0.05 -0.03 -0.13 -0.04 7.75 7.60 2tunD1 VAL 16 H -0.19 0.48 0.09 -0.55 8.24 8.07 2tunD1 VAL 16 HA 0.15 0.16 0.92 -0.75 4.13 4.61 2tunD1 VAL 16 HB 0.17 0.05 -0.18 -0.04 2.12 2.12 2tunD1 VAL 16 HG13 -0.06 -0.02 -0.38 -0.04 0.97 0.47 2tunD1 VAL 16 HG23 -0.31 -0.01 -0.11 -0.04 0.95 0.49 2tunD1 VAL 17 H 0.25 0.29 0.26 -0.55 8.24 8.49 2tunD1 VAL 17 HA 0.54 0.12 0.93 -0.75 4.13 4.96 2tunD1 VAL 17 HB 0.26 0.09 0.00 -0.04 2.12 2.43 2tunD1 VAL 17 HG13 0.34 0.03 -0.11 -0.04 0.97 1.18 2tunD1 VAL 17 HG23 0.15 -0.02 -0.03 -0.04 0.95 1.02 2tunD1 ALA 18 H 0.58 0.32 0.24 -0.55 8.40 9.00 2tunD1 ALA 18 HA 0.01 0.46 0.63 -0.75 4.34 4.69 2tunD1 ALA 18 HB3 0.26 -0.01 0.07 -0.04 1.41 1.68 2tunD1 ASN 19 H -0.14 0.32 0.01 -0.55 8.53 8.17 2tunD1 ASN 19 HA -0.11 0.15 0.48 -0.75 4.76 4.52 2tunD1 ASN 19 HB2 -0.06 0.04 -0.05 -0.04 2.88 2.77 2tunD1 ASN 19 HB3 -0.16 -0.07 0.07 -0.04 2.79 2.60 2tunD1 ASN 19 HD21 -0.07 0.02 -0.07 -0.04 7.03 6.87 2tunD1 ASN 19 HD22 -0.05 0.03 -0.05 -0.04 7.74 7.64 2tunD1 PRO 20 HA -1.77 0.10 0.45 -0.51 4.44 2.72 2tunD1 PRO 20 HB2 -0.18 0.08 0.09 -0.04 2.28 2.23 2tunD1 PRO 20 HB3 -0.18 0.03 0.04 -0.04 2.02 1.87 2tunD1 PRO 20 HG2 -0.13 -0.00 -0.02 -0.04 2.03 1.84 2tunD1 PRO 20 HG3 -0.07 0.02 0.02 -0.04 2.03 1.96 2tunD1 PRO 20 HD2 -0.13 0.01 0.22 -0.04 3.68 3.73 2tunD1 PRO 20 HD3 -0.11 0.51 0.37 -0.04 3.65 4.38 2tunD1 GLN 21 H -0.28 0.06 -0.50 -0.55 8.47 7.21 2tunD1 GLN 21 HA -0.16 0.26 0.87 -0.75 4.36 4.58 2tunD1 GLN 21 HB2 -0.11 -0.02 -0.08 -0.04 2.15 1.90 2tunD1 GLN 21 HB3 -0.10 -0.01 0.07 -0.04 2.02 1.94 2tunD1 GLN 21 HG2 -0.06 -0.02 0.05 -0.04 2.40 2.33 2tunD1 GLN 21 HG3 -0.07 -0.01 0.10 -0.04 2.39 2.38 2tunD1 GLN 21 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 2tunD1 GLN 21 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.59 2tunD1 ALA 22 H -0.29 0.32 -0.18 -0.55 8.40 7.70 2tunD1 ALA 22 HA -0.09 0.09 0.74 -0.75 4.34 4.32 2tunD1 ALA 22 HB3 -0.14 0.03 0.07 -0.04 1.41 1.33 2tunD1 GLU 23 H -0.05 0.17 0.05 -0.55 8.60 8.23 2tunD1 GLU 23 HA -0.02 0.01 0.45 -0.75 4.29 3.98 2tunD1 GLU 23 HB2 -0.03 0.03 0.09 -0.04 2.09 2.13 2tunD1 GLU 23 HB3 -0.03 0.02 0.07 -0.04 1.99 2.01 2tunD1 GLU 23 HG2 -0.02 0.00 -0.07 -0.04 2.34 2.21 2tunD1 GLU 23 HG3 -0.02 0.01 0.00 -0.04 2.34 2.29 2tunD1 GLY 24 H -0.00 0.15 0.18 -0.55 8.43 8.21 2tunD1 GLY 24 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.67 2tunD1 GLY 24 HA3 -0.02 0.03 0.36 -0.51 4.01 3.87 2tunD1 GLN 25 H -0.01 0.37 -0.21 -0.55 8.47 8.07 2tunD1 GLN 25 HA -0.04 0.03 0.50 -0.75 4.36 4.09 2tunD1 GLN 25 HB2 -0.06 -0.02 -0.09 -0.04 2.15 1.94 2tunD1 GLN 25 HB3 -0.03 0.18 -0.18 -0.04 2.02 1.95 2tunD1 GLN 25 HG2 -0.05 0.05 -0.60 -0.04 2.40 1.76 2tunD1 GLN 25 HG3 -0.08 -0.08 -0.28 -0.04 2.39 1.91 2tunD1 GLN 25 HE21 -0.03 -0.07 -0.06 -0.04 6.97 6.78 2tunD1 GLN 25 HE22 -0.03 0.27 -0.12 -0.04 7.69 7.77 2tunD1 LEU 26 H -0.11 0.14 0.10 -0.55 8.37 7.96 2tunD1 LEU 26 HA -0.16 0.14 0.71 -0.75 4.35 4.29 2tunD1 LEU 26 HB2 -0.52 0.06 -0.01 -0.04 1.64 1.14 2tunD1 LEU 26 HB3 -0.20 -0.01 0.04 -0.04 1.64 1.43 2tunD1 LEU 26 HG -0.33 0.01 0.06 -0.04 1.64 1.34 2tunD1 LEU 26 HD13 -0.05 -0.00 -0.19 -0.04 0.93 0.65 2tunD1 LEU 26 HD23 -0.06 -0.03 0.16 -0.04 0.89 0.92 2tunD1 GLN 27 H -0.32 0.27 0.27 -0.55 8.47 8.15 2tunD1 GLN 27 HA -0.29 0.19 0.83 -0.75 4.36 4.34 2tunD1 GLN 27 HB2 -0.19 0.06 0.14 -0.04 2.15 2.11 2tunD1 GLN 27 HB3 -0.10 0.02 -0.07 -0.04 2.02 1.83 2tunD1 GLN 27 HG2 -0.08 0.02 -0.04 -0.04 2.40 2.25 2tunD1 GLN 27 HG3 -0.11 0.05 -0.11 -0.04 2.39 2.18 2tunD1 GLN 27 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 2tunD1 GLN 27 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2tunD1 TRP 28 H 0.05 0.22 0.12 -0.55 7.97 7.82 2tunD1 TRP 28 HA 0.09 0.19 0.57 -0.75 4.62 4.71 2tunD1 TRP 28 HB2 0.12 -0.06 -0.07 -0.04 3.23 3.18 2tunD1 TRP 28 HB3 0.15 0.06 -0.20 -0.04 3.23 3.19 2tunD1 TRP 28 HD1 0.17 0.03 -0.16 -0.04 7.22 7.21 2tunD1 TRP 28 HE1 -0.08 -0.11 -0.08 -0.04 10.20 9.89 2tunD1 TRP 28 HE3 0.17 -0.02 -0.30 -0.04 7.59 7.40 2tunD1 TRP 28 HZ2 -0.12 -0.03 -0.21 -0.04 7.44 7.04 2tunD1 TRP 28 HZ3 0.15 0.00 -0.21 -0.04 7.13 7.03 2tunD1 TRP 28 HH2 -0.03 0.07 -0.21 -0.04 7.19 6.98 2tunD1 LEU 29 H 0.29 0.61 0.07 -0.55 8.37 8.80 2tunD1 LEU 29 HA 0.12 0.11 0.71 -0.75 4.35 4.53 2tunD1 LEU 29 HB2 0.08 0.10 -0.01 -0.04 1.64 1.77 2tunD1 LEU 29 HB3 0.06 0.03 0.11 -0.04 1.64 1.80 2tunD1 LEU 29 HG 0.04 0.02 0.02 -0.04 1.64 1.67 2tunD1 LEU 29 HD13 0.02 0.02 -0.32 -0.04 0.93 0.60 2tunD1 LEU 29 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 2tunD1 ASN 30 H 0.06 0.12 0.08 -0.55 8.53 8.25 2tunD1 ASN 30 HA 0.08 0.16 0.80 -0.75 4.76 5.05 2tunD1 ASN 30 HB2 0.04 -0.00 0.28 -0.04 2.88 3.15 2tunD1 ASN 30 HB3 0.04 0.03 -0.00 -0.04 2.79 2.82 2tunD1 ASN 30 HD21 0.02 0.04 0.07 -0.04 7.03 7.12 2tunD1 ASN 30 HD22 0.02 0.04 0.10 -0.04 7.74 7.86 2tunD1 ARG 31 H 0.03 0.25 0.22 -0.55 8.46 8.40 2tunD1 ARG 31 HA 0.02 0.07 0.36 -0.75 4.34 4.04 2tunD1 ARG 31 HB2 0.01 0.01 0.17 -0.04 1.90 2.05 2tunD1 ARG 31 HB3 0.02 -0.06 -0.07 -0.04 1.80 1.65 2tunD1 ARG 31 HG2 0.02 0.31 -0.03 -0.04 1.67 1.93 2tunD1 ARG 31 HG3 0.01 -0.04 0.00 -0.04 1.67 1.61 2tunD1 ARG 31 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2tunD1 ARG 31 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2tunD1 ARG 32 H 0.04 0.03 -0.62 -0.55 8.46 7.35 2tunD1 ARG 32 HA 0.02 0.18 0.80 -0.75 4.34 4.59 2tunD1 ARG 32 HB2 0.05 0.20 -0.07 -0.04 1.90 2.04 2tunD1 ARG 32 HB3 0.06 -0.06 -0.10 -0.04 1.80 1.66 2tunD1 ARG 32 HG2 0.03 -0.17 0.05 -0.04 1.67 1.55 2tunD1 ARG 32 HG3 0.03 0.05 0.03 -0.04 1.67 1.74 2tunD1 ARG 32 HD2 0.08 0.11 -0.10 -0.04 3.22 3.28 2tunD1 ARG 32 HD3 0.09 -0.09 -0.08 -0.04 3.22 3.10 2tunD1 ALA 33 H 0.01 0.14 0.10 -0.55 8.40 8.10 2tunD1 ALA 33 HA -0.01 0.06 0.35 -0.75 4.34 3.99 2tunD1 ALA 33 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.38 2tunD1 ASN 34 H -0.06 0.06 -0.12 -0.55 8.53 7.87 2tunD1 ASN 34 HA -0.04 0.19 0.75 -0.75 4.76 4.91 2tunD1 ASN 34 HB2 -0.06 -0.01 -0.06 -0.04 2.88 2.71 2tunD1 ASN 34 HB3 -0.14 -0.04 0.17 -0.04 2.79 2.74 2tunD1 ASN 34 HD21 -0.03 0.01 0.01 -0.04 7.03 6.99 2tunD1 ASN 34 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.65 2tunD1 ALA 35 H -0.01 0.64 -0.05 -0.55 8.40 8.43 2tunD1 ALA 35 HA 0.04 0.28 0.89 -0.75 4.34 4.79 2tunD1 ALA 35 HB3 0.06 -0.08 0.14 -0.04 1.41 1.49 2tunD1 LEU 36 H 0.06 0.24 0.08 -0.55 8.37 8.21 2tunD1 LEU 36 HA 0.02 0.12 0.88 -0.75 4.35 4.62 2tunD1 LEU 36 HB2 0.02 0.10 0.03 -0.04 1.64 1.76 2tunD1 LEU 36 HB3 0.02 0.02 -0.04 -0.04 1.64 1.59 2tunD1 LEU 36 HG 0.07 -0.12 0.11 -0.04 1.64 1.66 2tunD1 LEU 36 HD13 0.04 0.02 -0.02 -0.04 0.93 0.93 2tunD1 LEU 36 HD23 0.05 -0.00 0.02 -0.04 0.89 0.91 2tunD1 LEU 37 H 0.02 0.25 0.06 -0.55 8.37 8.15 2tunD1 LEU 37 HA -0.02 0.07 0.78 -0.75 4.35 4.42 2tunD1 LEU 37 HB2 -0.01 -0.08 -0.16 -0.04 1.64 1.35 2tunD1 LEU 37 HB3 0.01 -0.03 0.17 -0.04 1.64 1.75 2tunD1 LEU 37 HG -0.02 0.34 0.09 -0.04 1.64 2.01 2tunD1 LEU 37 HD13 -0.09 -0.05 -0.29 -0.04 0.93 0.46 2tunD1 LEU 37 HD23 -0.00 -0.08 -0.02 -0.04 0.89 0.75 2tunD1 ALA 38 H 0.01 0.52 -0.11 -0.55 8.40 8.27 2tunD1 ALA 38 HA 0.01 0.08 0.48 -0.75 4.34 4.16 2tunD1 ALA 38 HB3 0.01 0.06 0.20 -0.04 1.41 1.64 2tunD1 ASN 39 H 0.01 0.20 0.11 -0.55 8.53 8.30 2tunD1 ASN 39 HA 0.01 0.03 0.35 -0.75 4.76 4.39 2tunD1 ASN 39 HB2 0.02 -0.21 -0.00 -0.04 2.88 2.65 2tunD1 ASN 39 HB3 0.02 0.12 -0.05 -0.04 2.79 2.84 2tunD1 ASN 39 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 2tunD1 ASN 39 HD22 0.01 0.02 0.04 -0.04 7.74 7.76 2tunD1 GLY 40 H 0.01 0.25 0.28 -0.55 8.43 8.42 2tunD1 GLY 40 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 2tunD1 GLY 40 HA3 0.01 0.05 0.44 -0.51 4.01 4.00 2tunD1 VAL 41 H 0.00 0.11 -0.99 -0.55 8.24 6.82 2tunD1 VAL 41 HA -0.04 0.18 0.53 -0.75 4.13 4.05 2tunD1 VAL 41 HB -0.09 -0.06 -0.25 -0.04 2.12 1.69 2tunD1 VAL 41 HG13 -0.02 0.03 -0.18 -0.04 0.97 0.76 2tunD1 VAL 41 HG23 -0.01 -0.01 -0.51 -0.04 0.95 0.38 2tunD1 GLU 42 H -0.04 0.36 0.26 -0.55 8.60 8.63 2tunD1 GLU 42 HA -0.03 0.23 0.90 -0.75 4.29 4.64 2tunD1 GLU 42 HB2 -0.01 -0.03 -0.04 -0.04 2.09 1.96 2tunD1 GLU 42 HB3 -0.01 0.01 -0.07 -0.04 1.99 1.88 2tunD1 GLU 42 HG2 -0.00 -0.04 -0.06 -0.04 2.34 2.19 2tunD1 GLU 42 HG3 -0.01 0.16 -0.17 -0.04 2.34 2.28 2tunD1 LEU 43 H -0.01 0.24 0.09 -0.55 8.37 8.15 2tunD1 LEU 43 HA 0.00 0.37 0.90 -0.75 4.35 4.87 2tunD1 LEU 43 HB2 0.07 0.02 -0.09 -0.04 1.64 1.60 2tunD1 LEU 43 HB3 -0.01 -0.05 -0.11 -0.04 1.64 1.43 2tunD1 LEU 43 HG 0.04 -0.00 0.09 -0.04 1.64 1.73 2tunD1 LEU 43 HD13 0.10 -0.00 -0.19 -0.04 0.93 0.80 2tunD1 LEU 43 HD23 0.11 -0.01 -0.24 -0.04 0.89 0.71 2tunD1 ARG 44 H 0.02 0.19 0.12 -0.55 8.46 8.23 2tunD1 ARG 44 HA 0.02 0.18 0.70 -0.75 4.34 4.48 2tunD1 ARG 44 HB2 0.00 0.04 0.02 -0.04 1.90 1.92 2tunD1 ARG 44 HB3 0.01 -0.05 0.13 -0.04 1.80 1.85 2tunD1 ARG 44 HG2 0.01 0.01 -0.04 -0.04 1.67 1.60 2tunD1 ARG 44 HG3 0.01 0.01 -0.29 -0.04 1.67 1.37 2tunD1 ARG 44 HD2 0.01 0.03 0.08 -0.04 3.22 3.30 2tunD1 ARG 44 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2tunD1 ASP 45 H 0.04 0.11 0.03 -0.55 8.40 8.03 2tunD1 ASP 45 HA 0.04 0.19 0.77 -0.75 4.63 4.88 2tunD1 ASP 45 HB2 0.03 -0.02 0.13 -0.04 2.71 2.81 2tunD1 ASP 45 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 2tunD1 ASN 46 H 0.09 0.24 -0.07 -0.55 8.53 8.25 2tunD1 ASN 46 HA 0.23 0.03 0.27 -0.75 4.76 4.54 2tunD1 ASN 46 HB2 0.07 0.02 -0.23 -0.04 2.88 2.69 2tunD1 ASN 46 HB3 0.12 0.02 0.25 -0.04 2.79 3.14 2tunD1 ASN 46 HD21 -0.05 -0.04 -0.02 -0.04 7.03 6.88 2tunD1 ASN 46 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 2tunD1 GLN 47 H 0.12 0.03 -0.37 -0.55 8.47 7.70 2tunD1 GLN 47 HA 0.20 0.28 0.83 -0.75 4.36 4.91 2tunD1 GLN 47 HB2 0.05 -0.15 -0.08 -0.04 2.15 1.92 2tunD1 GLN 47 HB3 0.05 -0.02 -0.07 -0.04 2.02 1.95 2tunD1 GLN 47 HG2 0.07 -0.02 -0.11 -0.04 2.40 2.29 2tunD1 GLN 47 HG3 0.09 0.14 -0.43 -0.04 2.39 2.14 2tunD1 GLN 47 HE21 0.02 -0.08 -0.00 -0.04 6.97 6.87 2tunD1 GLN 47 HE22 0.04 0.33 0.06 -0.04 7.69 8.08 2tunD1 LEU 48 H 0.10 0.57 0.25 -0.55 8.37 8.74 2tunD1 LEU 48 HA -0.10 0.12 0.69 -0.75 4.35 4.31 2tunD1 LEU 48 HB2 -0.44 -0.00 -0.07 -0.04 1.64 1.09 2tunD1 LEU 48 HB3 -0.34 0.00 0.02 -0.04 1.64 1.28 2tunD1 LEU 48 HG -0.61 0.01 -0.19 -0.04 1.64 0.81 2tunD1 LEU 48 HD13 -0.20 0.01 -0.32 -0.04 0.93 0.38 2tunD1 LEU 48 HD23 -0.29 -0.00 -0.27 -0.04 0.89 0.29 2tunD1 VAL 49 H -0.07 0.53 0.20 -0.55 8.24 8.35 2tunD1 VAL 49 HA -0.08 0.41 0.75 -0.75 4.13 4.46 2tunD1 VAL 49 HB -0.04 0.05 0.22 -0.04 2.12 2.31 2tunD1 VAL 49 HG13 -0.04 0.03 -0.26 -0.04 0.97 0.66 2tunD1 VAL 49 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 2tunD1 VAL 50 H -0.13 0.76 0.23 -0.55 8.24 8.55 2tunD1 VAL 50 HA -0.18 0.09 0.50 -0.75 4.13 3.79 2tunD1 VAL 50 HB -0.28 0.05 0.01 -0.04 2.12 1.86 2tunD1 VAL 50 HG13 -0.65 -0.00 -0.12 -0.04 0.97 0.16 2tunD1 VAL 50 HG23 -0.16 0.07 0.14 -0.04 0.95 0.96 2tunD1 PRO 51 HA -0.00 -0.09 0.65 -0.51 4.44 4.49 2tunD1 PRO 51 HB2 0.01 -0.03 0.16 -0.04 2.28 2.38 2tunD1 PRO 51 HB3 -0.01 0.16 0.07 -0.04 2.02 2.21 2tunD1 PRO 51 HG2 0.05 0.01 -0.15 -0.04 2.03 1.90 2tunD1 PRO 51 HG3 0.02 -0.03 -0.44 -0.04 2.03 1.54 2tunD1 PRO 51 HD2 0.02 0.05 0.10 -0.04 3.68 3.82 2tunD1 PRO 51 HD3 -0.04 0.33 0.26 -0.04 3.65 4.15 2tunD1 SER 52 H 0.07 0.33 -0.41 -0.55 8.46 7.90 2tunD1 SER 52 HA 0.05 0.00 0.42 -0.75 4.49 4.20 2tunD1 SER 52 HB2 0.05 0.14 -0.04 -0.04 3.95 4.05 2tunD1 SER 52 HB3 0.12 -0.02 -0.20 -0.04 3.93 3.79 2tunD1 GLU 53 H 0.05 0.09 0.11 -0.55 8.60 8.31 2tunD1 GLU 53 HA 0.08 0.28 0.57 -0.75 4.29 4.47 2tunD1 GLU 53 HB2 0.04 -0.08 0.16 -0.04 2.09 2.16 2tunD1 GLU 53 HB3 0.03 -0.02 0.09 -0.04 1.99 2.06 2tunD1 GLU 53 HG2 0.04 -0.04 0.08 -0.04 2.34 2.38 2tunD1 GLU 53 HG3 0.05 0.12 0.19 -0.04 2.34 2.66 2tunD1 GLY 54 H 0.09 0.36 0.28 -0.55 8.43 8.62 2tunD1 GLY 54 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 2tunD1 GLY 54 HA3 -0.05 0.24 0.83 -0.51 4.01 4.51 2tunD1 LEU 55 H -0.05 0.12 0.21 -0.55 8.37 8.10 2tunD1 LEU 55 HA 0.13 0.25 0.77 -0.75 4.35 4.74 2tunD1 LEU 55 HB2 0.02 0.05 -0.04 -0.04 1.64 1.64 2tunD1 LEU 55 HB3 0.03 -0.02 0.02 -0.04 1.64 1.63 2tunD1 LEU 55 HG -0.04 -0.10 0.18 -0.04 1.64 1.64 2tunD1 LEU 55 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 2tunD1 LEU 55 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 2tunD1 TYR 56 H 0.25 0.85 0.41 -0.55 8.29 9.25 2tunD1 TYR 56 HA 0.03 0.16 0.97 -0.75 4.56 4.97 2tunD1 TYR 56 HB2 0.05 0.02 -0.04 -0.04 3.06 3.04 2tunD1 TYR 56 HB3 0.02 0.04 -0.12 -0.04 2.98 2.88 2tunD1 TYR 56 HD2 0.01 0.04 -0.35 -0.04 7.15 6.80 2tunD1 TYR 56 HE2 -0.01 0.10 -0.24 -0.04 6.85 6.66 2tunD1 LEU 57 H 0.17 0.87 0.36 -0.55 8.37 9.22 2tunD1 LEU 57 HA 0.12 0.07 0.63 -0.75 4.35 4.42 2tunD1 LEU 57 HB2 0.08 -0.04 -0.00 -0.04 1.64 1.64 2tunD1 LEU 57 HB3 0.15 0.01 0.15 -0.04 1.64 1.91 2tunD1 LEU 57 HG 0.09 -0.01 -0.08 -0.04 1.64 1.60 2tunD1 LEU 57 HD13 0.29 0.01 -0.31 -0.04 0.93 0.88 2tunD1 LEU 57 HD23 0.09 0.01 -0.14 -0.04 0.89 0.80 2tunD1 ILE 58 H 0.18 0.79 0.37 -0.55 8.25 9.04 2tunD1 ILE 58 HA 0.02 0.21 1.03 -0.75 4.18 4.69 2tunD1 ILE 58 HB 0.21 0.01 0.10 -0.04 1.89 2.17 2tunD1 ILE 58 HG12 0.03 -0.01 -0.19 -0.04 1.49 1.28 2tunD1 ILE 58 HG13 0.23 0.05 -0.22 -0.04 1.21 1.22 2tunD1 ILE 58 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.81 2tunD1 ILE 58 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.75 2tunD1 TYR 59 H -0.25 0.73 0.42 -0.55 8.29 8.64 2tunD1 TYR 59 HA -0.07 0.28 1.04 -0.75 4.56 5.05 2tunD1 TYR 59 HB2 0.08 0.01 0.08 -0.04 3.06 3.19 2tunD1 TYR 59 HB3 0.07 -0.07 -0.12 -0.04 2.98 2.82 2tunD1 TYR 59 HD2 0.30 -0.03 -0.32 -0.04 7.15 7.06 2tunD1 TYR 59 HE2 0.07 -0.03 -0.24 -0.04 6.85 6.61 2tunD1 SER 60 H 0.04 0.75 0.41 -0.55 8.46 9.12 2tunD1 SER 60 HA 0.22 0.08 0.55 -0.75 4.49 4.59 2tunD1 SER 60 HB2 -0.06 -0.02 0.27 -0.04 3.95 4.09 2tunD1 SER 60 HB3 -0.14 -0.09 -0.05 -0.04 3.93 3.62 2tunD1 GLN 61 H -0.28 0.43 0.34 -0.55 8.47 8.42 2tunD1 GLN 61 HA 0.18 0.46 1.21 -0.75 4.36 5.45 2tunD1 GLN 61 HB2 0.22 -0.05 -0.10 -0.04 2.15 2.18 2tunD1 GLN 61 HB3 -1.10 -0.07 -0.10 -0.04 2.02 0.71 2tunD1 GLN 61 HG2 -0.04 -0.02 -0.06 -0.04 2.40 2.24 2tunD1 GLN 61 HG3 0.13 -0.09 -0.31 -0.04 2.39 2.09 2tunD1 GLN 61 HE21 0.17 0.02 -0.08 -0.04 6.97 7.04 2tunD1 GLN 61 HE22 0.18 -0.03 -0.13 -0.04 7.69 7.67 2tunD1 VAL 62 H -0.08 0.52 0.31 -0.55 8.24 8.44 2tunD1 VAL 62 HA -0.23 0.08 0.88 -0.75 4.13 4.11 2tunD1 VAL 62 HB -0.49 0.00 0.01 -0.04 2.12 1.61 2tunD1 VAL 62 HG13 -0.63 -0.00 -0.22 -0.04 0.97 0.08 2tunD1 VAL 62 HG23 -0.13 0.04 -0.02 -0.04 0.95 0.79 2tunD1 LEU 63 H -0.28 0.20 0.26 -0.55 8.37 8.00 2tunD1 LEU 63 HA 0.05 0.35 0.90 -0.75 4.35 4.90 2tunD1 LEU 63 HB2 -0.05 0.07 -0.05 -0.04 1.64 1.57 2tunD1 LEU 63 HB3 -0.11 -0.05 0.10 -0.04 1.64 1.54 2tunD1 LEU 63 HG 0.05 -0.03 -0.35 -0.04 1.64 1.27 2tunD1 LEU 63 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 2tunD1 LEU 63 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.67 2tunD1 PHE 64 H 0.29 0.70 0.36 -0.55 8.34 9.13 2tunD1 PHE 64 HA 0.01 0.50 1.02 -0.75 4.62 5.39 2tunD1 PHE 64 HB2 0.16 0.03 0.19 -0.04 3.15 3.49 2tunD1 PHE 64 HB3 0.21 -0.04 0.02 -0.04 3.06 3.22 2tunD1 PHE 64 HD2 0.17 0.08 -0.01 -0.04 7.28 7.49 2tunD1 PHE 64 HE2 0.04 0.07 -0.05 -0.04 7.38 7.40 2tunD1 PHE 64 HZ 0.01 -0.09 -0.12 -0.04 7.32 7.08 2tunD1 LYS 65 H 0.01 0.45 -0.06 -0.55 8.42 8.26 2tunD1 LYS 65 HA 0.04 0.08 0.47 -0.75 4.32 4.16 2tunD1 LYS 65 HB2 -0.06 -0.03 -0.38 -0.04 1.87 1.36 2tunD1 LYS 65 HB3 -0.10 -0.29 0.01 -0.04 1.79 1.37 2tunD1 LYS 65 HG2 -0.19 0.11 -0.34 -0.04 1.46 1.00 2tunD1 LYS 65 HG3 0.05 -0.02 -0.15 -0.04 1.46 1.30 2tunD1 LYS 65 HD2 -0.03 0.01 -0.12 -0.04 1.69 1.51 2tunD1 LYS 65 HD3 -0.03 0.06 -0.13 -0.04 1.68 1.53 2tunD1 LYS 65 HE2 -0.03 0.04 -0.06 -0.04 2.99 2.90 2tunD1 LYS 65 HE3 -0.07 -0.11 -0.05 -0.04 2.99 2.72 2tunD1 GLY 66 H -0.32 0.03 0.01 -0.55 8.43 7.60 2tunD1 GLY 66 HA2 -0.59 0.04 0.32 -0.51 4.01 3.27 2tunD1 GLY 66 HA3 -3.08 0.09 0.22 -0.51 4.01 0.73 2tunD1 GLN 67 H -0.35 0.29 -0.08 -0.55 8.47 7.78 2tunD1 GLN 67 HA -0.36 0.09 0.12 -0.75 4.36 3.45 2tunD1 GLN 67 HB2 -0.25 0.04 -0.21 -0.04 2.15 1.69 2tunD1 GLN 67 HB3 -0.14 -0.02 -0.05 -0.04 2.02 1.77 2tunD1 GLN 67 HG2 -0.06 0.04 -0.44 -0.04 2.40 1.90 2tunD1 GLN 67 HG3 -0.11 -0.18 -0.51 -0.04 2.39 1.55 2tunD1 GLN 67 HE21 -0.04 -0.06 0.00 -0.04 6.97 6.83 2tunD1 GLN 67 HE22 -0.04 0.36 -0.02 -0.04 7.69 7.95 2tunD1 GLY 68 H 0.13 0.52 -0.01 -0.55 8.43 8.52 2tunD1 GLY 68 HA2 0.15 -0.11 0.47 -0.51 4.01 4.01 2tunD1 GLY 68 HA3 0.12 0.16 0.64 -0.51 4.01 4.41 2tunD1 CYS 69 H 0.20 0.07 0.17 -0.55 8.50 8.40 2tunD1 CYS 69 HA 0.00 0.09 0.39 -0.75 4.58 4.31 2tunD1 CYS 69 HB2 -0.05 -0.09 0.19 -0.04 2.97 2.98 2tunD1 CYS 69 HB3 -0.25 0.07 0.06 -0.04 2.97 2.81 2tunD1 PRO 70 HA 0.06 0.14 0.64 -0.51 4.44 4.77 2tunD1 PRO 70 HB2 0.09 -0.23 0.19 -0.04 2.28 2.29 2tunD1 PRO 70 HB3 0.15 0.11 0.07 -0.04 2.02 2.31 2tunD1 PRO 70 HG2 0.03 0.08 -0.16 -0.04 2.03 1.94 2tunD1 PRO 70 HG3 0.23 0.05 0.02 -0.04 2.03 2.28 2tunD1 PRO 70 HD2 -0.19 0.09 0.04 -0.04 3.68 3.57 2tunD1 PRO 70 HD3 0.05 0.15 0.19 -0.04 3.65 4.01 2tunD1 SER 71 H 0.04 0.16 0.09 -0.55 8.46 8.20 2tunD1 SER 71 HA 0.01 0.06 0.57 -0.75 4.49 4.37 2tunD1 SER 71 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 2tunD1 SER 71 HB3 0.03 0.02 0.17 -0.04 3.93 4.10 2tunD1 THR 72 H -0.01 0.24 0.23 -0.55 8.28 8.20 2tunD1 THR 72 HA 0.01 0.08 0.40 -0.75 4.39 4.13 2tunD1 THR 72 HB -0.02 0.02 0.09 -0.04 4.32 4.36 2tunD1 THR 72 HG23 0.00 -0.07 -0.11 -0.04 1.22 1.01 2tunD1 HIS 73 H 0.13 0.14 0.17 -0.55 8.41 8.30 2tunD1 HIS 73 HA -0.10 0.05 1.18 -0.75 4.63 5.01 2tunD1 HIS 73 HB2 -0.04 -0.00 0.18 -0.04 3.26 3.36 2tunD1 HIS 73 HB3 -0.04 0.04 0.06 -0.04 3.20 3.22 2tunD1 HIS 73 HD2 -0.04 0.02 -0.04 -0.04 6.97 6.87 2tunD1 HIS 73 HE1 -0.08 0.06 -0.06 -0.04 7.75 7.63 2tunD1 VAL 74 H -0.14 0.20 0.21 -0.55 8.24 7.96 2tunD1 VAL 74 HA 0.02 0.14 0.53 -0.75 4.13 4.07 2tunD1 VAL 74 HB 0.16 0.00 0.04 -0.04 2.12 2.28 2tunD1 VAL 74 HG13 0.09 0.03 -0.10 -0.04 0.97 0.95 2tunD1 VAL 74 HG23 -0.14 -0.01 0.03 -0.04 0.95 0.79 2tunD1 LEU 75 H -0.22 -0.04 -0.00 -0.55 8.37 7.56 2tunD1 LEU 75 HA -0.22 0.19 0.31 -0.75 4.35 3.88 2tunD1 LEU 75 HB2 -0.04 0.11 -0.09 -0.04 1.64 1.59 2tunD1 LEU 75 HB3 -0.06 -0.01 0.04 -0.04 1.64 1.57 2tunD1 LEU 75 HG 0.01 -0.00 -0.09 -0.04 1.64 1.51 2tunD1 LEU 75 HD13 -0.15 -0.02 -0.11 -0.04 0.93 0.61 2tunD1 LEU 75 HD23 0.05 -0.05 -0.35 -0.04 0.89 0.51 2tunD1 LEU 76 H -0.25 0.00 0.08 -0.55 8.37 7.65 2tunD1 LEU 76 HA -0.17 -0.04 0.37 -0.75 4.35 3.75 2tunD1 LEU 76 HB2 -0.59 -0.00 0.06 -0.04 1.64 1.07 2tunD1 LEU 76 HB3 -1.45 0.01 0.02 -0.04 1.64 0.17 2tunD1 LEU 76 HG -1.13 0.05 -0.01 -0.04 1.64 0.51 2tunD1 LEU 76 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2tunD1 LEU 76 HD23 -0.35 -0.01 0.03 -0.04 0.89 0.52 2tunD1 THR 77 H 0.03 -0.05 0.29 -0.55 8.28 8.01 2tunD1 THR 77 HA 0.03 0.67 1.23 -0.75 4.39 5.57 2tunD1 THR 77 HB 0.03 -0.04 -0.02 -0.04 4.32 4.25 2tunD1 THR 77 HG23 -0.00 0.12 -0.07 -0.04 1.22 1.23 2tunD1 HIS 78 H 0.15 0.51 0.20 -0.55 8.41 8.71 2tunD1 HIS 78 HA 0.08 0.27 0.86 -0.75 4.63 5.08 2tunD1 HIS 78 HB2 0.16 -0.04 -0.01 -0.04 3.26 3.33 2tunD1 HIS 78 HB3 0.06 -0.04 0.13 -0.04 3.20 3.30 2tunD1 HIS 78 HD2 0.04 0.39 -0.07 -0.04 6.97 7.28 2tunD1 HIS 78 HE1 -0.02 -0.08 -0.69 -0.04 7.75 6.91 2tunD1 THR 79 H 0.10 0.51 0.06 -0.55 8.28 8.40 2tunD1 THR 79 HA -0.07 0.08 0.86 -0.75 4.39 4.50 2tunD1 THR 79 HB -0.01 0.01 0.00 -0.04 4.32 4.27 2tunD1 THR 79 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.05 2tunD1 ILE 80 H -0.21 0.10 -0.18 -0.55 8.25 7.40 2tunD1 ILE 80 HA -0.21 0.33 0.59 -0.75 4.18 4.13 2tunD1 ILE 80 HB -0.18 -0.14 0.06 -0.04 1.89 1.59 2tunD1 ILE 80 HG12 -0.47 0.05 -0.03 -0.04 1.49 1.00 2tunD1 ILE 80 HG13 -0.54 0.00 -0.11 -0.04 1.21 0.52 2tunD1 ILE 80 HG23 -0.15 -0.00 -0.11 -0.04 0.93 0.63 2tunD1 ILE 80 HD13 -0.26 -0.01 -0.11 -0.04 0.88 0.45 2tunD1 SER 81 H -0.11 0.66 0.40 -0.55 8.46 8.86 2tunD1 SER 81 HA -0.15 -0.24 0.91 -0.75 4.49 4.26 2tunD1 SER 81 HB2 -0.07 0.07 -0.21 -0.04 3.95 3.71 2tunD1 SER 81 HB3 -0.06 0.02 -0.11 -0.04 3.93 3.74 2tunD1 ARG 82 H -0.10 0.82 0.12 -0.55 8.46 8.74 2tunD1 ARG 82 HA -0.09 0.28 1.10 -0.75 4.34 4.89 2tunD1 ARG 82 HB2 -0.12 0.01 -0.02 -0.04 1.90 1.73 2tunD1 ARG 82 HB3 -0.16 -0.02 -0.07 -0.04 1.80 1.50 2tunD1 ARG 82 HG2 -0.17 0.02 0.02 -0.04 1.67 1.50 2tunD1 ARG 82 HG3 -0.10 -0.02 0.16 -0.04 1.67 1.67 2tunD1 ARG 82 HD2 -0.17 -0.11 -0.06 -0.04 3.22 2.84 2tunD1 ARG 82 HD3 -0.11 -0.01 -0.06 -0.04 3.22 2.99 2tunD1 ILE 83 H -0.07 0.51 0.11 -0.55 8.25 8.25 2tunD1 ILE 83 HA -0.07 0.17 0.62 -0.75 4.18 4.15 2tunD1 ILE 83 HB -0.03 -0.05 -0.05 -0.04 1.89 1.72 2tunD1 ILE 83 HG12 -0.05 -0.02 -0.26 -0.04 1.49 1.12 2tunD1 ILE 83 HG13 -0.04 0.02 -0.34 -0.04 1.21 0.81 2tunD1 ILE 83 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2tunD1 ILE 83 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 2tunD1 VAL 84 H -0.24 0.41 0.16 -0.55 8.24 8.02 2tunD1 VAL 84 HA -0.18 0.00 0.63 -0.75 4.13 3.84 2tunD1 VAL 84 HB -0.40 0.07 0.08 -0.04 2.12 1.82 2tunD1 VAL 84 HG13 -1.42 0.01 0.11 -0.04 0.97 -0.38 2tunD1 VAL 84 HG23 -0.27 -0.11 -0.01 -0.04 0.95 0.52 2tunD1 VAL 85 H -0.11 0.14 0.06 -0.55 8.24 7.78 2tunD1 VAL 85 HA -0.06 0.11 0.30 -0.75 4.13 3.73 2tunD1 VAL 85 HB -0.05 0.08 -0.00 -0.04 2.12 2.11 2tunD1 VAL 85 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2tunD1 VAL 85 HG23 -0.02 0.00 -0.02 -0.04 0.95 0.87 2tunD1 SER 86 H -0.12 -0.03 -0.28 -0.55 8.46 7.49 2tunD1 SER 86 HA 0.00 0.12 0.47 -0.75 4.49 4.34 2tunD1 SER 86 HB2 0.06 0.04 -0.02 -0.04 3.95 4.00 2tunD1 SER 86 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2tunD1 TYR 87 H -0.19 0.06 -0.14 -0.55 8.29 7.47 2tunD1 TYR 87 HA 0.00 0.13 0.62 -0.75 4.56 4.56 2tunD1 TYR 87 HB2 0.00 0.04 0.06 -0.04 3.06 3.12 2tunD1 TYR 87 HB3 0.00 -0.00 0.03 -0.04 2.98 2.97 2tunD1 TYR 87 HD2 0.00 -0.01 0.05 -0.04 7.15 7.15 2tunD1 TYR 87 HE2 0.00 0.02 0.05 -0.04 6.85 6.88 2tunD1 GLN 88 H 0.04 0.28 -0.20 -0.55 8.47 8.04 2tunD1 GLN 88 HA -0.04 0.31 0.31 -0.75 4.36 4.19 2tunD1 GLN 88 HB2 0.02 -0.05 0.13 -0.04 2.15 2.21 2tunD1 GLN 88 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 2tunD1 GLN 88 HG2 -0.02 -0.04 -0.02 -0.04 2.40 2.28 2tunD1 GLN 88 HG3 -0.00 0.11 -0.24 -0.04 2.39 2.22 2tunD1 GLN 88 HE21 0.01 -0.10 0.06 -0.04 6.97 6.90 2tunD1 GLN 88 HE22 0.01 0.19 0.10 -0.04 7.69 7.95 2tunD1 THR 89 H -0.02 0.70 0.55 -0.55 8.28 8.95 2tunD1 THR 89 HA 0.03 0.09 0.72 -0.75 4.39 4.47 2tunD1 THR 89 HB 0.08 0.03 -0.16 -0.04 4.32 4.24 2tunD1 THR 89 HG23 0.27 -0.00 -0.09 -0.04 1.22 1.36 2tunD1 LYS 90 H 0.01 0.17 0.07 -0.55 8.42 8.12 2tunD1 LYS 90 HA -0.03 0.06 0.63 -0.75 4.32 4.23 2tunD1 LYS 90 HB2 -0.01 -0.00 0.03 -0.04 1.87 1.84 2tunD1 LYS 90 HB3 -0.00 0.01 0.16 -0.04 1.79 1.91 2tunD1 LYS 90 HG2 -0.02 0.01 -0.36 -0.04 1.46 1.04 2tunD1 LYS 90 HG3 -0.03 -0.04 -0.28 -0.04 1.46 1.07 2tunD1 LYS 90 HD2 -0.01 -0.00 -0.14 -0.04 1.69 1.50 2tunD1 LYS 90 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 2tunD1 LYS 90 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2tunD1 LYS 90 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 2tunD1 VAL 91 H -0.01 0.54 0.41 -0.55 8.24 8.63 2tunD1 VAL 91 HA 0.02 0.01 0.65 -0.75 4.13 4.05 2tunD1 VAL 91 HB 0.06 0.01 0.23 -0.04 2.12 2.38 2tunD1 VAL 91 HG13 0.06 0.03 -0.01 -0.04 0.97 1.01 2tunD1 VAL 91 HG23 0.25 0.04 0.01 -0.04 0.95 1.21 2tunD1 ASN 92 H -0.01 0.14 0.20 -0.55 8.53 8.31 2tunD1 ASN 92 HA -0.07 -0.08 0.46 -0.75 4.76 4.32 2tunD1 ASN 92 HB2 -0.02 -0.07 0.09 -0.04 2.88 2.84 2tunD1 ASN 92 HB3 -0.04 0.27 -0.05 -0.04 2.79 2.93 2tunD1 ASN 92 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.88 2tunD1 ASN 92 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.64 2tunD1 LEU 93 H -0.17 0.26 0.54 -0.55 8.37 8.46 2tunD1 LEU 93 HA -0.22 0.13 0.76 -0.75 4.35 4.26 2tunD1 LEU 93 HB2 -0.54 -0.01 -0.04 -0.04 1.64 1.01 2tunD1 LEU 93 HB3 -1.67 -0.02 -0.02 -0.04 1.64 -0.10 2tunD1 LEU 93 HG -0.34 -0.06 -0.11 -0.04 1.64 1.09 2tunD1 LEU 93 HD13 -0.87 -0.01 -0.12 -0.04 0.93 -0.11 2tunD1 LEU 93 HD23 -0.31 0.02 -0.11 -0.04 0.89 0.44 2tunD1 LEU 94 H -0.13 0.80 0.34 -0.55 8.37 8.83 2tunD1 LEU 94 HA 0.01 0.14 0.76 -0.75 4.35 4.51 2tunD1 LEU 94 HB2 -0.12 -0.06 0.08 -0.04 1.64 1.50 2tunD1 LEU 94 HB3 -0.07 -0.01 0.11 -0.04 1.64 1.63 2tunD1 LEU 94 HG 0.14 0.11 -0.22 -0.04 1.64 1.63 2tunD1 LEU 94 HD13 -0.06 -0.06 -0.26 -0.04 0.93 0.51 2tunD1 LEU 94 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.62 2tunD1 SER 95 H -0.03 0.28 0.22 -0.55 8.46 8.40 2tunD1 SER 95 HA -0.03 0.09 0.57 -0.75 4.49 4.36 2tunD1 SER 95 HB2 -0.02 0.19 -0.18 -0.04 3.95 3.91 2tunD1 SER 95 HB3 -0.00 -0.03 -0.14 -0.04 3.93 3.72 2tunD1 ALA 96 H 0.02 0.13 -0.01 -0.55 8.40 7.99 2tunD1 ALA 96 HA 0.01 0.06 0.62 -0.75 4.34 4.29 2tunD1 ALA 96 HB3 0.06 0.02 -0.02 -0.04 1.41 1.43 2tunD1 ILE 97 H -0.00 0.20 0.12 -0.55 8.25 8.02 2tunD1 ILE 97 HA -0.03 0.41 0.98 -0.75 4.18 4.78 2tunD1 ILE 97 HB -0.02 -0.04 0.09 -0.04 1.89 1.89 2tunD1 ILE 97 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.38 2tunD1 ILE 97 HG13 -0.01 0.08 -0.16 -0.04 1.21 1.09 2tunD1 ILE 97 HG23 -0.05 0.01 -0.20 -0.04 0.93 0.65 2tunD1 ILE 97 HD13 0.00 -0.05 -0.16 -0.04 0.88 0.64 2tunD1 LYS 98 H -0.12 0.59 0.13 -0.55 8.42 8.47 2tunD1 LYS 98 HA -0.09 0.15 0.94 -0.75 4.32 4.57 2tunD1 LYS 98 HB2 -0.06 0.01 -0.19 -0.04 1.87 1.59 2tunD1 LYS 98 HB3 -0.16 -0.04 -0.04 -0.04 1.79 1.51 2tunD1 LYS 98 HG2 -0.10 0.07 -0.17 -0.04 1.46 1.22 2tunD1 LYS 98 HG3 -0.05 -0.00 0.04 -0.04 1.46 1.41 2tunD1 LYS 98 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 2tunD1 LYS 98 HD3 -0.02 -0.03 -0.13 -0.04 1.68 1.46 2tunD1 LYS 98 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2tunD1 LYS 98 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 2tunD1 SER 99 H -0.14 0.23 0.12 -0.55 8.46 8.13 2tunD1 SER 99 HA -0.43 0.04 0.77 -0.75 4.49 4.11 2tunD1 SER 99 HB2 -0.22 0.04 -0.04 -0.04 3.95 3.69 2tunD1 SER 99 HB3 -0.25 -0.01 0.01 -0.04 3.93 3.63 2tunD1 PRO 100 HA -0.34 0.15 0.48 -0.51 4.44 4.21 2tunD1 PRO 100 HB2 -0.90 -0.01 0.12 -0.04 2.28 1.45 2tunD1 PRO 100 HB3 -1.33 0.08 0.04 -0.04 2.02 0.77 2tunD1 PRO 100 HG2 -0.57 -0.01 0.14 -0.04 2.03 1.55 2tunD1 PRO 100 HG3 -0.52 0.05 0.06 -0.04 2.03 1.58 2tunD1 PRO 100 HD2 -0.42 0.18 0.33 -0.04 3.68 3.72 2tunD1 PRO 100 HD3 -0.40 0.18 0.47 -0.04 3.65 3.86 2tunD1 CYS 101 H -0.34 0.21 0.11 -0.55 8.50 7.93 2tunD1 CYS 101 HA -0.17 0.25 0.88 -0.75 4.58 4.78 2tunD1 CYS 101 HB2 -0.25 0.05 -0.04 -0.04 2.97 2.70 2tunD1 CYS 101 HB3 -0.15 -0.02 -0.17 -0.04 2.97 2.59 2tunD1 GLN 102 H -0.07 0.23 -0.02 -0.55 8.47 8.06 2tunD1 GLN 102 HA -0.03 0.13 0.69 -0.75 4.36 4.40 2tunD1 GLN 102 HB2 -0.03 0.01 0.18 -0.04 2.15 2.27 2tunD1 GLN 102 HB3 -0.02 0.01 0.10 -0.04 2.02 2.06 2tunD1 GLN 102 HG2 -0.03 0.03 -0.10 -0.04 2.40 2.25 2tunD1 GLN 102 HG3 -0.02 0.01 0.00 -0.04 2.39 2.34 2tunD1 GLN 102 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.87 2tunD1 GLN 102 HE22 -0.01 0.04 -0.14 -0.04 7.69 7.53 2tunD1 ARG 103 H -0.04 0.32 -0.18 -0.55 8.46 8.00 2tunD1 ARG 103 HA -0.03 0.03 0.28 -0.75 4.34 3.86 2tunD1 ARG 103 HB2 -0.02 0.01 -0.38 -0.04 1.90 1.47 2tunD1 ARG 103 HB3 -0.02 -0.13 0.25 -0.04 1.80 1.86 2tunD1 ARG 103 HG2 -0.02 0.02 -0.03 -0.04 1.67 1.60 2tunD1 ARG 103 HG3 -0.02 0.03 -0.08 -0.04 1.67 1.56 2tunD1 ARG 103 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.16 2tunD1 ARG 103 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 2tunD1 GLU 104 H -0.02 0.22 0.14 -0.55 8.60 8.40 2tunD1 GLU 104 HA -0.01 0.04 0.32 -0.75 4.29 3.89 2tunD1 GLU 104 HB2 -0.04 0.03 -0.14 -0.04 2.09 1.89 2tunD1 GLU 104 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 2tunD1 GLU 104 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 2tunD1 GLU 104 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.28 2tunD1 THR 105 H -0.01 0.32 0.18 -0.55 8.28 8.22 2tunD1 THR 105 HA 0.02 0.15 0.33 -0.75 4.39 4.13 2tunD1 THR 105 HB 0.00 0.05 -0.04 -0.04 4.32 4.29 2tunD1 THR 105 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 2tunD1 PRO 106 HA 0.02 0.08 0.22 -0.51 4.44 4.25 2tunD1 PRO 106 HB2 0.04 0.00 0.01 -0.04 2.28 2.29 2tunD1 PRO 106 HB3 0.04 -0.32 0.11 -0.04 2.02 1.80 2tunD1 PRO 106 HG2 0.08 0.11 0.02 -0.04 2.03 2.20 2tunD1 PRO 106 HG3 0.07 -0.09 0.20 -0.04 2.03 2.18 2tunD1 PRO 106 HD2 0.04 0.68 0.33 -0.04 3.68 4.69 2tunD1 PRO 106 HD3 0.03 -0.02 0.09 -0.04 3.65 3.71 2tunD1 GLU 107 H 0.02 0.05 -0.09 -0.55 8.60 8.03 2tunD1 GLU 107 HA 0.01 -0.00 0.29 -0.75 4.29 3.84 2tunD1 GLU 107 HB2 0.01 0.23 0.01 -0.04 2.09 2.30 2tunD1 GLU 107 HB3 0.01 -0.41 0.34 -0.04 1.99 1.88 2tunD1 GLU 107 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2tunD1 GLU 107 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 2tunD1 GLY 108 H 0.01 0.13 0.22 -0.55 8.43 8.25 2tunD1 GLY 108 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 2tunD1 GLY 108 HA3 0.01 0.02 0.35 -0.51 4.01 3.87 2tunD1 ALA 109 H 0.01 0.29 -0.18 -0.55 8.40 7.97 2tunD1 ALA 109 HA 0.01 0.11 0.63 -0.75 4.34 4.33 2tunD1 ALA 109 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 2tunD1 GLU 110 H 0.01 0.33 -0.30 -0.55 8.60 8.09 2tunD1 GLU 110 HA 0.02 -0.18 0.22 -0.75 4.29 3.59 2tunD1 GLU 110 HB2 0.01 0.14 0.07 -0.04 2.09 2.27 2tunD1 GLU 110 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 2tunD1 GLU 110 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 2tunD1 GLU 110 HG3 0.02 0.01 -0.19 -0.04 2.34 2.13 2tunD1 ALA 111 H 0.03 0.02 0.18 -0.55 8.40 8.08 2tunD1 ALA 111 HA 0.05 -0.13 0.47 -0.75 4.34 3.97 2tunD1 ALA 111 HB3 0.03 0.02 -0.24 -0.04 1.41 1.18 2tunD1 LYS 112 H 0.04 0.12 0.22 -0.55 8.42 8.25 2tunD1 LYS 112 HA -0.06 0.17 0.68 -0.75 4.32 4.36 2tunD1 LYS 112 HB2 0.01 -0.07 0.02 -0.04 1.87 1.79 2tunD1 LYS 112 HB3 -0.04 0.08 0.07 -0.04 1.79 1.87 2tunD1 LYS 112 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 2tunD1 LYS 112 HG3 -0.01 0.24 -0.27 -0.04 1.46 1.37 2tunD1 LYS 112 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 2tunD1 LYS 112 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.53 2tunD1 LYS 112 HE2 0.01 -0.05 -0.16 -0.04 2.99 2.75 2tunD1 LYS 112 HE3 0.00 0.11 -0.40 -0.04 2.99 2.66 2tunD1 PRO 113 HA -0.52 0.22 0.77 -0.51 4.44 4.41 2tunD1 PRO 113 HB2 -0.89 0.01 0.01 -0.04 2.28 1.37 2tunD1 PRO 113 HB3 -0.42 0.00 0.07 -0.04 2.02 1.63 2tunD1 PRO 113 HG2 -0.37 0.01 0.08 -0.04 2.03 1.72 2tunD1 PRO 113 HG3 -0.30 0.03 0.06 -0.04 2.03 1.78 2tunD1 PRO 113 HD2 -0.12 0.09 0.24 -0.04 3.68 3.86 2tunD1 PRO 113 HD3 -0.15 0.16 0.17 -0.04 3.65 3.79 2tunD1 TRP 114 H -0.76 0.76 0.15 -0.55 7.97 7.57 2tunD1 TRP 114 HA -0.11 0.09 0.78 -0.75 4.62 4.62 2tunD1 TRP 114 HB2 -0.08 0.02 0.07 -0.04 3.23 3.20 2tunD1 TRP 114 HB3 -0.09 -0.01 -0.04 -0.04 3.23 3.06 2tunD1 TRP 114 HD1 -0.09 0.03 -0.15 -0.04 7.22 6.97 2tunD1 TRP 114 HE1 -0.10 -0.01 -0.77 -0.04 10.20 9.27 2tunD1 TRP 114 HE3 -0.13 0.07 -0.00 -0.04 7.59 7.49 2tunD1 TRP 114 HZ2 -0.41 0.06 -0.12 -0.04 7.44 6.93 2tunD1 TRP 114 HZ3 -0.37 -0.03 -0.14 -0.04 7.13 6.54 2tunD1 TRP 114 HH2 -2.50 -0.02 -0.09 -0.04 7.19 4.55 2tunD1 TYR 115 H -0.10 0.07 -0.04 -0.55 8.29 7.67 2tunD1 TYR 115 HA 0.02 0.30 0.58 -0.75 4.56 4.71 2tunD1 TYR 115 HB2 0.04 -0.03 0.16 -0.04 3.06 3.18 2tunD1 TYR 115 HB3 0.03 -0.02 -0.01 -0.04 2.98 2.93 2tunD1 TYR 115 HD2 -0.03 0.08 0.03 -0.04 7.15 7.18 2tunD1 TYR 115 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.68 2tunD1 GLU 116 H 0.27 0.54 0.40 -0.55 8.60 9.27 2tunD1 GLU 116 HA 0.17 0.24 1.10 -0.75 4.29 5.05 2tunD1 GLU 116 HB2 0.30 -0.13 0.19 -0.04 2.09 2.41 2tunD1 GLU 116 HB3 0.14 0.02 -0.05 -0.04 1.99 2.06 2tunD1 GLU 116 HG2 0.36 0.37 -0.22 -0.04 2.34 2.82 2tunD1 GLU 116 HG3 0.10 -0.11 -0.09 -0.04 2.34 2.20 2tunD1 PRO 117 HA 0.10 0.14 0.76 -0.51 4.44 4.93 2tunD1 PRO 117 HB2 0.10 -0.01 0.01 -0.04 2.28 2.34 2tunD1 PRO 117 HB3 0.07 0.02 0.06 -0.04 2.02 2.12 2tunD1 PRO 117 HG2 0.08 0.03 0.09 -0.04 2.03 2.18 2tunD1 PRO 117 HG3 0.07 0.03 0.03 -0.04 2.03 2.12 2tunD1 PRO 117 HD2 0.10 0.10 0.26 -0.04 3.68 4.11 2tunD1 PRO 117 HD3 0.12 0.28 0.22 -0.04 3.65 4.23 2tunD1 ILE 118 H 0.12 0.55 0.31 -0.55 8.25 8.67 2tunD1 ILE 118 HA 0.16 0.15 0.88 -0.75 4.18 4.62 2tunD1 ILE 118 HB 0.23 0.01 0.15 -0.04 1.89 2.24 2tunD1 ILE 118 HG12 0.11 0.08 -0.07 -0.04 1.49 1.57 2tunD1 ILE 118 HG13 0.20 0.02 -0.48 -0.04 1.21 0.91 2tunD1 ILE 118 HG23 0.28 -0.02 -0.10 -0.04 0.93 1.05 2tunD1 ILE 118 HD13 0.04 -0.03 -0.17 -0.04 0.88 0.67 2tunD1 TYR 119 H 0.25 0.22 0.09 -0.55 8.29 8.30 2tunD1 TYR 119 HA 0.13 0.30 1.13 -0.75 4.56 5.37 2tunD1 TYR 119 HB2 0.10 -0.06 -0.05 -0.04 3.06 3.01 2tunD1 TYR 119 HB3 0.10 -0.00 0.09 -0.04 2.98 3.13 2tunD1 TYR 119 HD2 0.15 -0.03 -0.23 -0.04 7.15 7.00 2tunD1 TYR 119 HE2 0.26 -0.02 -0.15 -0.04 6.85 6.90 2tunD1 LEU 120 H -0.14 0.94 0.46 -0.55 8.37 9.08 2tunD1 LEU 120 HA -0.19 0.14 0.91 -0.75 4.35 4.45 2tunD1 LEU 120 HB2 -0.22 0.03 0.09 -0.04 1.64 1.50 2tunD1 LEU 120 HB3 -0.12 -0.02 0.04 -0.04 1.64 1.50 2tunD1 LEU 120 HG -0.04 0.07 -0.07 -0.04 1.64 1.56 2tunD1 LEU 120 HD13 -0.02 -0.05 -0.31 -0.04 0.93 0.51 2tunD1 LEU 120 HD23 -0.12 -0.03 -0.09 -0.04 0.89 0.61 2tunD1 GLY 121 H -0.13 0.30 0.25 -0.55 8.43 8.30 2tunD1 GLY 121 HA2 0.02 0.40 0.93 -0.51 4.01 4.85 2tunD1 GLY 121 HA3 -0.08 -0.05 0.38 -0.51 4.01 3.75 2tunD1 GLY 122 H 0.12 0.76 0.43 -0.55 8.43 9.19 2tunD1 GLY 122 HA2 -0.03 -0.00 0.49 -0.51 4.01 3.96 2tunD1 GLY 122 HA3 -0.01 0.11 0.41 -0.51 4.01 4.00 2tunD1 VAL 123 H -0.20 0.14 0.21 -0.55 8.24 7.84 2tunD1 VAL 123 HA 0.00 0.26 0.85 -0.75 4.13 4.49 2tunD1 VAL 123 HB -0.15 -0.01 0.15 -0.04 2.12 2.08 2tunD1 VAL 123 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.74 2tunD1 VAL 123 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 2tunD1 PHE 124 H 0.14 0.76 0.43 -0.55 8.34 9.11 2tunD1 PHE 124 HA 0.04 0.08 0.76 -0.75 4.62 4.75 2tunD1 PHE 124 HB2 0.03 -0.01 -0.02 -0.04 3.15 3.12 2tunD1 PHE 124 HB3 0.03 0.07 -0.06 -0.04 3.06 3.06 2tunD1 PHE 124 HD2 0.02 0.01 -0.11 -0.04 7.28 7.16 2tunD1 PHE 124 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.23 2tunD1 PHE 124 HZ -0.00 0.16 -0.04 -0.04 7.32 7.40 2tunD1 GLN 125 H 0.19 0.19 0.19 -0.55 8.47 8.48 2tunD1 GLN 125 HA 0.15 0.09 0.65 -0.75 4.36 4.49 2tunD1 GLN 125 HB2 0.07 -0.04 0.04 -0.04 2.15 2.18 2tunD1 GLN 125 HB3 0.10 0.01 0.09 -0.04 2.02 2.18 2tunD1 GLN 125 HG2 0.09 0.19 -0.07 -0.04 2.40 2.57 2tunD1 GLN 125 HG3 0.07 -0.15 -0.18 -0.04 2.39 2.09 2tunD1 GLN 125 HE21 0.04 0.01 -0.01 -0.04 6.97 6.96 2tunD1 GLN 125 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 2tunD1 LEU 126 H 0.19 0.85 0.39 -0.55 8.37 9.25 2tunD1 LEU 126 HA 0.06 0.09 0.77 -0.75 4.35 4.51 2tunD1 LEU 126 HB2 0.13 0.12 0.03 -0.04 1.64 1.89 2tunD1 LEU 126 HB3 -0.03 -0.00 0.15 -0.04 1.64 1.71 2tunD1 LEU 126 HG 0.10 -0.04 -0.59 -0.04 1.64 1.07 2tunD1 LEU 126 HD13 -0.24 0.00 -0.12 -0.04 0.93 0.54 2tunD1 LEU 126 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.73 2tunD1 GLU 127 H -0.00 0.14 0.16 -0.55 8.60 8.36 2tunD1 GLU 127 HA 0.04 0.11 0.78 -0.75 4.29 4.48 2tunD1 GLU 127 HB2 -0.02 -0.01 -0.01 -0.04 2.09 2.01 2tunD1 GLU 127 HB3 0.01 -0.08 0.15 -0.04 1.99 2.02 2tunD1 GLU 127 HG2 0.04 0.06 -0.11 -0.04 2.34 2.29 2tunD1 GLU 127 HG3 0.02 -0.02 -0.17 -0.04 2.34 2.13 2tunD1 LYS 128 H 0.01 0.10 0.03 -0.55 8.42 8.01 2tunD1 LYS 128 HA 0.00 0.14 0.42 -0.75 4.32 4.13 2tunD1 LYS 128 HB2 0.02 -0.03 -0.08 -0.04 1.87 1.73 2tunD1 LYS 128 HB3 0.00 -0.04 0.06 -0.04 1.79 1.78 2tunD1 LYS 128 HG2 -0.00 0.01 -0.21 -0.04 1.46 1.21 2tunD1 LYS 128 HG3 0.00 0.07 -0.08 -0.04 1.46 1.42 2tunD1 LYS 128 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.57 2tunD1 LYS 128 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 2tunD1 LYS 128 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 2tunD1 LYS 128 HE3 0.01 0.21 0.05 -0.04 2.99 3.22 2tunD1 GLY 129 H -0.02 0.39 0.28 -0.55 8.43 8.53 2tunD1 GLY 129 HA2 -0.03 0.02 0.23 -0.51 4.01 3.73 2tunD1 GLY 129 HA3 -0.03 0.03 0.40 -0.51 4.01 3.90 2tunD1 ASP 130 H -0.06 0.25 -0.55 -0.55 8.40 7.49 2tunD1 ASP 130 HA -0.08 -0.07 0.45 -0.75 4.63 4.17 2tunD1 ASP 130 HB2 -0.09 0.11 0.11 -0.04 2.71 2.79 2tunD1 ASP 130 HB3 -0.10 0.06 -0.05 -0.04 2.70 2.57 2tunD1 ARG 131 H -0.07 0.31 0.27 -0.55 8.46 8.41 2tunD1 ARG 131 HA -0.05 0.14 0.58 -0.75 4.34 4.26 2tunD1 ARG 131 HB2 -0.03 -0.02 0.12 -0.04 1.90 1.93 2tunD1 ARG 131 HB3 -0.01 -0.04 -0.07 -0.04 1.80 1.64 2tunD1 ARG 131 HG2 -0.04 0.08 0.09 -0.04 1.67 1.76 2tunD1 ARG 131 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2tunD1 ARG 131 HD2 -0.01 -0.10 -0.12 -0.04 3.22 2.96 2tunD1 ARG 131 HD3 -0.03 0.04 -0.25 -0.04 3.22 2.93 2tunD1 LEU 132 H -0.01 0.40 0.26 -0.55 8.37 8.47 2tunD1 LEU 132 HA -0.03 0.32 1.05 -0.75 4.35 4.94 2tunD1 LEU 132 HB2 -0.04 0.12 0.20 -0.04 1.64 1.88 2tunD1 LEU 132 HB3 0.22 -0.03 -0.01 -0.04 1.64 1.78 2tunD1 LEU 132 HG -0.07 0.06 -0.01 -0.04 1.64 1.58 2tunD1 LEU 132 HD13 -0.13 0.04 -0.26 -0.04 0.93 0.53 2tunD1 LEU 132 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 2tunD1 SER 133 H -0.02 0.80 0.28 -0.55 8.46 8.98 2tunD1 SER 133 HA 0.05 0.11 0.83 -0.75 4.49 4.73 2tunD1 SER 133 HB2 -0.04 -0.01 -0.01 -0.04 3.95 3.85 2tunD1 SER 133 HB3 0.01 0.03 -0.03 -0.04 3.93 3.90 2tunD1 ALA 134 H 0.02 0.09 0.17 -0.55 8.40 8.13 2tunD1 ALA 134 HA -0.30 0.15 0.79 -0.75 4.34 4.22 2tunD1 ALA 134 HB3 -0.18 -0.00 -0.04 -0.04 1.41 1.14 2tunD1 GLU 135 H 0.14 0.00 0.12 -0.55 8.60 8.32 2tunD1 GLU 135 HA 0.07 0.01 0.37 -0.75 4.29 3.99 2tunD1 GLU 135 HB2 0.05 0.06 -0.18 -0.04 2.09 1.97 2tunD1 GLU 135 HB3 0.05 0.05 -0.11 -0.04 1.99 1.93 2tunD1 GLU 135 HG2 0.03 0.04 -0.02 -0.04 2.34 2.35 2tunD1 GLU 135 HG3 0.04 0.02 0.09 -0.04 2.34 2.45 2tunD1 ILE 136 H 0.05 0.22 0.19 -0.55 8.25 8.16 2tunD1 ILE 136 HA 0.16 0.55 0.94 -0.75 4.18 5.08 2tunD1 ILE 136 HB 0.24 -0.12 -0.06 -0.04 1.89 1.91 2tunD1 ILE 136 HG12 -0.16 0.05 -0.14 -0.04 1.49 1.20 2tunD1 ILE 136 HG13 -0.04 -0.09 -0.06 -0.04 1.21 0.98 2tunD1 ILE 136 HG23 0.06 0.04 -0.16 -0.04 0.93 0.83 2tunD1 ILE 136 HD13 -0.02 0.01 -0.35 -0.04 0.88 0.48 2tunD1 ASN 137 H 0.12 0.32 0.28 -0.55 8.53 8.70 2tunD1 ASN 137 HA 0.05 0.11 0.58 -0.75 4.76 4.75 2tunD1 ASN 137 HB2 0.04 0.04 0.13 -0.04 2.88 3.04 2tunD1 ASN 137 HB3 0.05 0.02 0.15 -0.04 2.79 2.96 2tunD1 ASN 137 HD21 -0.00 0.51 0.04 -0.04 7.03 7.54 2tunD1 ASN 137 HD22 0.02 -0.06 0.05 -0.04 7.74 7.71 2tunD1 ARG 138 H 0.22 0.03 -0.16 -0.55 8.46 8.01 2tunD1 ARG 138 HA 0.07 0.24 0.89 -0.75 4.34 4.78 2tunD1 ARG 138 HB2 0.34 -0.06 0.10 -0.04 1.90 2.24 2tunD1 ARG 138 HB3 0.50 -0.04 0.03 -0.04 1.80 2.25 2tunD1 ARG 138 HG2 0.09 0.11 -0.26 -0.04 1.67 1.58 2tunD1 ARG 138 HG3 0.14 0.01 -0.16 -0.04 1.67 1.62 2tunD1 ARG 138 HD2 0.48 -0.04 -0.07 -0.04 3.22 3.56 2tunD1 ARG 138 HD3 -0.11 -0.08 -0.04 -0.04 3.22 2.95 2tunD1 PRO 139 HA -0.06 0.12 0.43 -0.51 4.44 4.42 2tunD1 PRO 139 HB2 -0.02 -0.10 -0.30 -0.04 2.28 1.82 2tunD1 PRO 139 HB3 -0.03 0.01 -0.13 -0.04 2.02 1.83 2tunD1 PRO 139 HG2 -0.03 -0.01 -0.02 -0.04 2.03 1.93 2tunD1 PRO 139 HG3 -0.01 0.20 -0.05 -0.04 2.03 2.13 2tunD1 PRO 139 HD2 -0.01 0.10 0.18 -0.04 3.68 3.90 2tunD1 PRO 139 HD3 0.03 0.31 -0.47 -0.04 3.65 3.47 2tunD1 ASP 140 H -0.10 0.19 -0.17 -0.55 8.40 7.77 2tunD1 ASP 140 HA -0.07 0.11 0.48 -0.75 4.63 4.39 2tunD1 ASP 140 HB2 -0.16 0.02 0.18 -0.04 2.71 2.71 2tunD1 ASP 140 HB3 -0.14 0.02 0.10 -0.04 2.70 2.65 2tunD1 TYR 141 H 0.03 0.21 -1.01 -0.55 8.29 6.97 2tunD1 TYR 141 HA -0.04 0.12 0.72 -0.75 4.56 4.61 2tunD1 TYR 141 HB2 0.50 0.14 0.03 -0.04 3.06 3.68 2tunD1 TYR 141 HB3 0.23 -0.12 0.15 -0.04 2.98 3.19 2tunD1 TYR 141 HD2 0.15 -0.00 0.01 -0.04 7.15 7.27 2tunD1 TYR 141 HE2 0.20 0.01 -0.04 -0.04 6.85 6.98 2tunD1 LEU 142 H -0.10 0.26 0.02 -0.55 8.37 8.00 2tunD1 LEU 142 HA -0.39 0.35 1.14 -0.75 4.35 4.70 2tunD1 LEU 142 HB2 -0.52 0.05 0.12 -0.04 1.64 1.25 2tunD1 LEU 142 HB3 -1.13 0.02 -0.02 -0.04 1.64 0.46 2tunD1 LEU 142 HG -0.32 -0.08 -0.14 -0.04 1.64 1.06 2tunD1 LEU 142 HD13 -0.35 -0.00 -0.04 -0.04 0.93 0.50 2tunD1 LEU 142 HD23 -0.74 0.05 -0.02 -0.04 0.89 0.14 2tunD1 LEU 143 H -0.33 0.46 0.12 -0.55 8.37 8.08 2tunD1 LEU 143 HA -0.09 0.08 0.45 -0.75 4.35 4.04 2tunD1 LEU 143 HB2 -0.14 0.07 -0.08 -0.04 1.64 1.45 2tunD1 LEU 143 HB3 -0.15 0.03 0.18 -0.04 1.64 1.65 2tunD1 LEU 143 HG -0.24 0.03 -0.05 -0.04 1.64 1.34 2tunD1 LEU 143 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.74 2tunD1 LEU 143 HD23 0.07 0.02 -0.15 -0.04 0.89 0.80 2tunD1 PHE 144 H -0.04 0.50 -0.03 -0.55 8.34 8.21 2tunD1 PHE 144 HA -0.04 0.17 0.50 -0.75 4.62 4.51 2tunD1 PHE 144 HB2 -0.05 0.04 0.15 -0.04 3.15 3.26 2tunD1 PHE 144 HB3 -0.04 0.04 0.25 -0.04 3.06 3.28 2tunD1 PHE 144 HD2 -0.06 0.05 -0.04 -0.04 7.28 7.18 2tunD1 PHE 144 HE2 -0.12 0.01 -0.08 -0.04 7.38 7.15 2tunD1 PHE 144 HZ -0.24 -0.08 -0.03 -0.04 7.32 6.92 2tunD1 ALA 145 H 0.05 0.27 -0.45 -0.55 8.40 7.72 2tunD1 ALA 145 HA 0.05 0.19 0.77 -0.75 4.34 4.60 2tunD1 ALA 145 HB3 0.01 0.00 -0.05 -0.04 1.41 1.33 2tunD1 GLU 146 H 0.04 0.22 0.11 -0.55 8.60 8.42 2tunD1 GLU 146 HA 0.04 0.18 0.96 -0.75 4.29 4.71 2tunD1 GLU 146 HB2 0.01 0.03 -0.11 -0.04 2.09 1.98 2tunD1 GLU 146 HB3 0.02 -0.04 -0.07 -0.04 1.99 1.86 2tunD1 GLU 146 HG2 -0.02 0.02 -0.10 -0.04 2.34 2.20 2tunD1 GLU 146 HG3 -0.01 0.06 -0.28 -0.04 2.34 2.08 2tunD1 SER 147 H 0.06 0.15 0.07 -0.55 8.46 8.19 2tunD1 SER 147 HA 0.13 0.15 0.34 -0.75 4.49 4.36 2tunD1 SER 147 HB2 0.06 0.07 0.11 -0.04 3.95 4.15 2tunD1 SER 147 HB3 0.05 -0.07 0.19 -0.04 3.93 4.06 2tunD1 GLY 148 H 0.07 0.08 -0.01 -0.55 8.43 8.03 2tunD1 GLY 148 HA2 0.12 0.06 0.20 -0.51 4.01 3.88 2tunD1 GLY 148 HA3 0.05 0.03 0.31 -0.51 4.01 3.88 2tunD1 GLN 149 H 0.24 0.70 0.28 -0.55 8.47 9.14 2tunD1 GLN 149 HA 0.35 0.06 0.42 -0.75 4.36 4.44 2tunD1 GLN 149 HB2 0.03 -0.05 0.09 -0.04 2.15 2.18 2tunD1 GLN 149 HB3 0.08 0.08 -0.07 -0.04 2.02 2.08 2tunD1 GLN 149 HG2 -0.00 -0.05 -0.21 -0.04 2.40 2.09 2tunD1 GLN 149 HG3 0.06 0.00 -0.50 -0.04 2.39 1.91 2tunD1 GLN 149 HE21 -0.07 0.44 0.20 -0.04 6.97 7.50 2tunD1 GLN 149 HE22 0.04 0.31 0.03 -0.04 7.69 8.03 2tunD1 VAL 150 H 0.37 0.17 0.18 -0.55 8.24 8.42 2tunD1 VAL 150 HA 0.00 0.20 0.76 -0.75 4.13 4.33 2tunD1 VAL 150 HB -0.07 0.02 -0.04 -0.04 2.12 1.99 2tunD1 VAL 150 HG13 0.27 0.03 0.20 -0.04 0.97 1.44 2tunD1 VAL 150 HG23 -0.02 -0.02 0.05 -0.04 0.95 0.92 2tunD1 TYR 151 H -0.23 0.59 0.26 -0.55 8.29 8.36 2tunD1 TYR 151 HA 0.38 0.14 0.80 -0.75 4.56 5.13 2tunD1 TYR 151 HB2 0.21 0.08 -0.14 -0.04 3.06 3.17 2tunD1 TYR 151 HB3 0.34 0.02 -0.23 -0.04 2.98 3.07 2tunD1 TYR 151 HD2 0.26 -0.06 -0.38 -0.04 7.15 6.93 2tunD1 TYR 151 HE2 0.23 0.05 -0.24 -0.04 6.85 6.85 2tunD1 PHE 152 H -0.07 0.47 0.26 -0.55 8.34 8.44 2tunD1 PHE 152 HA -0.48 0.17 0.90 -0.75 4.62 4.46 2tunD1 PHE 152 HB2 -2.07 -0.03 -0.12 -0.04 3.15 0.89 2tunD1 PHE 152 HB3 -1.15 0.04 0.11 -0.04 3.06 2.01 2tunD1 PHE 152 HD2 -1.06 0.03 0.00 -0.04 7.28 6.22 2tunD1 PHE 152 HE2 -0.25 0.01 -0.14 -0.04 7.38 6.96 2tunD1 PHE 152 HZ -0.19 -0.03 -0.31 -0.04 7.32 6.75 2tunD1 GLY 153 H -0.36 0.52 0.34 -0.55 8.43 8.37 2tunD1 GLY 153 HA2 -0.56 0.38 0.83 -0.51 4.01 4.15 2tunD1 GLY 153 HA3 -0.88 -0.04 0.39 -0.51 4.01 2.97 2tunD1 ILE 154 H -0.29 0.59 0.37 -0.55 8.25 8.37 2tunD1 ILE 154 HA -0.08 0.37 1.11 -0.75 4.18 4.82 2tunD1 ILE 154 HB -0.03 0.01 -0.06 -0.04 1.89 1.76 2tunD1 ILE 154 HG12 -0.37 -0.02 0.01 -0.04 1.49 1.07 2tunD1 ILE 154 HG13 -0.13 -0.05 -0.02 -0.04 1.21 0.97 2tunD1 ILE 154 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.58 2tunD1 ILE 154 HD13 -0.35 -0.00 -0.20 -0.04 0.88 0.29 2tunD1 ILE 155 H 0.16 0.59 0.34 -0.55 8.25 8.78 2tunD1 ILE 155 HA 0.11 0.21 0.92 -0.75 4.18 4.66 2tunD1 ILE 155 HB 0.14 0.01 -0.10 -0.04 1.89 1.91 2tunD1 ILE 155 HG12 0.04 0.10 -0.34 -0.04 1.49 1.26 2tunD1 ILE 155 HG13 0.05 0.01 -0.00 -0.04 1.21 1.22 2tunD1 ILE 155 HG23 0.18 -0.01 0.02 -0.04 0.93 1.08 2tunD1 ILE 155 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.81 2tunD1 ALA 156 H 0.02 0.31 0.08 -0.55 8.40 8.26 2tunD1 ALA 156 HA -0.46 0.11 0.69 -0.75 4.34 3.93 2tunD1 ALA 156 HB3 -0.30 -0.00 0.04 -0.04 1.41 1.11 2tunD1 LEU 157 H -0.23 0.44 0.22 -0.55 8.37 8.25 2tunD1 LEU 157 HA -0.06 0.17 0.55 -0.75 4.35 4.25 2tunD1 LEU 157 HB2 -0.05 0.02 -0.03 -0.04 1.64 1.54 2tunD1 LEU 157 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.58 2tunD1 LEU 157 HG -0.01 0.08 -0.13 -0.04 1.64 1.54 2tunD1 LEU 157 HD13 0.01 -0.03 -0.36 -0.04 0.93 0.52 2tunD1 LEU 157 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76