============================================================================= 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 0.900 137.106 57.393 -8.932 -99.200 -91.000 TRP 22 1.040 139.835 60.904 -18.891 -99.200 -91.000 TRP6 22 1.020 137.602 61.043 -18.164 -99.200 -91.000 TYR 50 0.840 145.213 46.623 -12.845 -99.200 -91.000 TYR 53 0.840 135.775 52.999 -10.626 -99.200 -91.000 PHE 58 1.000 126.640 61.795 -22.207 -99.200 -91.000 HIS 67 0.900 116.239 59.721 -32.409 -99.200 -91.000 HIS 72 0.900 131.701 56.109 -21.001 -99.200 -91.000 TYR 81 0.840 144.062 43.788 -33.421 -99.200 -91.000 TRP 108 1.040 118.096 66.453 -23.289 -99.200 -91.000 TRP6 108 1.020 120.384 65.899 -23.243 -99.200 -91.000 TYR 109 0.840 120.475 67.464 -15.783 -99.200 -91.000 TYR 113 0.840 129.144 52.396 -12.637 -99.200 -91.000 PHE 118 1.000 137.062 43.828 -20.162 -99.200 -91.000 TYR 135 0.840 123.634 67.522 -25.768 -99.200 -91.000 PHE 138 1.000 133.238 70.070 -17.012 -99.200 -91.000 TYR 145 0.840 133.292 58.759 -11.244 -99.200 -91.000 PHE 146 1.000 138.789 54.572 -17.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tunE1 THR 7 HA -0.00 -0.06 0.13 -0.75 4.39 3.70 2tunE1 THR 7 HB -0.00 -0.00 0.11 -0.04 4.32 4.38 2tunE1 THR 7 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.04 2tunE1 PRO 8 HA -0.00 0.10 0.53 -0.51 4.44 4.55 2tunE1 PRO 8 HB2 -0.01 0.02 0.12 -0.04 2.28 2.37 2tunE1 PRO 8 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2tunE1 PRO 8 HG2 -0.00 0.03 0.16 -0.04 2.03 2.17 2tunE1 PRO 8 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2tunE1 PRO 8 HD2 -0.00 0.05 0.10 -0.04 3.68 3.79 2tunE1 PRO 8 HD3 -0.00 0.21 0.14 -0.04 3.65 3.95 2tunE1 SER 9 H -0.01 0.28 0.15 -0.55 8.46 8.34 2tunE1 SER 9 HA -0.01 0.10 0.41 -0.75 4.49 4.23 2tunE1 SER 9 HB2 -0.01 0.19 -0.03 -0.04 3.95 4.06 2tunE1 SER 9 HB3 -0.01 -0.01 -0.07 -0.04 3.93 3.80 2tunE1 ASP 10 H -0.01 0.20 0.01 -0.55 8.40 8.05 2tunE1 ASP 10 HA -0.01 0.17 0.72 -0.75 4.63 4.75 2tunE1 ASP 10 HB2 -0.01 -0.01 -0.04 -0.04 2.71 2.61 2tunE1 ASP 10 HB3 -0.01 0.02 0.17 -0.04 2.70 2.84 2tunE1 LYS 11 H -0.02 0.23 -0.38 -0.55 8.42 7.70 2tunE1 LYS 11 HA -0.04 0.20 0.88 -0.75 4.32 4.61 2tunE1 LYS 11 HB2 -0.04 -0.07 -0.07 -0.04 1.87 1.66 2tunE1 LYS 11 HB3 -0.04 -0.00 0.03 -0.04 1.79 1.73 2tunE1 LYS 11 HG2 -0.12 0.04 -0.13 -0.04 1.46 1.21 2tunE1 LYS 11 HG3 -0.07 -0.01 -0.07 -0.04 1.46 1.26 2tunE1 LYS 11 HD2 -0.07 -0.01 -0.09 -0.04 1.69 1.48 2tunE1 LYS 11 HD3 -0.10 0.19 -0.41 -0.04 1.68 1.32 2tunE1 LYS 11 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.82 2tunE1 LYS 11 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 2tunE1 PRO 12 HA -0.00 0.26 0.69 -0.51 4.44 4.87 2tunE1 PRO 12 HB2 -0.01 -0.08 0.16 -0.04 2.28 2.31 2tunE1 PRO 12 HB3 0.08 0.08 0.21 -0.04 2.02 2.35 2tunE1 PRO 12 HG2 0.04 -0.02 0.15 -0.04 2.03 2.17 2tunE1 PRO 12 HG3 0.02 0.12 0.20 -0.04 2.03 2.33 2tunE1 PRO 12 HD2 -0.07 0.05 0.25 -0.04 3.68 3.87 2tunE1 PRO 12 HD3 -0.02 0.26 0.23 -0.04 3.65 4.08 2tunE1 VAL 13 H -0.01 0.65 0.46 -0.55 8.24 8.79 2tunE1 VAL 13 HA -0.03 0.13 0.77 -0.75 4.13 4.25 2tunE1 VAL 13 HB -0.03 0.08 -0.12 -0.04 2.12 2.00 2tunE1 VAL 13 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 2tunE1 VAL 13 HG23 0.02 0.02 0.06 -0.04 0.95 1.00 2tunE1 ALA 14 H -0.06 0.78 0.37 -0.55 8.40 8.94 2tunE1 ALA 14 HA -0.04 0.14 0.56 -0.75 4.34 4.26 2tunE1 ALA 14 HB3 -0.14 -0.01 -0.07 -0.04 1.41 1.15 2tunE1 HIS 15 H -0.01 0.74 0.16 -0.55 8.41 8.76 2tunE1 HIS 15 HA -0.23 0.22 0.80 -0.75 4.63 4.67 2tunE1 HIS 15 HB2 -0.02 0.04 -0.08 -0.04 3.26 3.16 2tunE1 HIS 15 HB3 -0.06 -0.24 0.31 -0.04 3.20 3.16 2tunE1 HIS 15 HD2 -0.17 0.13 -0.22 -0.04 6.97 6.66 2tunE1 HIS 15 HE1 -0.25 -0.03 -0.06 -0.04 7.75 7.36 2tunE1 VAL 16 H -0.09 0.11 0.04 -0.55 8.24 7.74 2tunE1 VAL 16 HA 0.08 0.15 0.77 -0.75 4.13 4.37 2tunE1 VAL 16 HB 0.19 0.03 -0.31 -0.04 2.12 1.98 2tunE1 VAL 16 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.72 2tunE1 VAL 16 HG23 -0.23 -0.01 -0.12 -0.04 0.95 0.56 2tunE1 VAL 17 H 0.16 0.40 0.32 -0.55 8.24 8.57 2tunE1 VAL 17 HA 0.43 0.18 0.83 -0.75 4.13 4.82 2tunE1 VAL 17 HB 0.12 -0.03 0.16 -0.04 2.12 2.32 2tunE1 VAL 17 HG13 0.20 0.12 0.19 -0.04 0.97 1.43 2tunE1 VAL 17 HG23 0.04 0.00 0.03 -0.04 0.95 0.98 2tunE1 ALA 18 H 0.35 0.24 0.18 -0.55 8.40 8.63 2tunE1 ALA 18 HA 0.10 0.35 0.71 -0.75 4.34 4.75 2tunE1 ALA 18 HB3 0.11 -0.01 -0.01 -0.04 1.41 1.46 2tunE1 ASN 19 H -0.15 0.45 0.25 -0.55 8.53 8.54 2tunE1 ASN 19 HA -0.16 0.10 0.44 -0.75 4.76 4.38 2tunE1 ASN 19 HB2 -0.17 -0.07 0.25 -0.04 2.88 2.84 2tunE1 ASN 19 HB3 -0.20 -0.21 0.05 -0.04 2.79 2.38 2tunE1 ASN 19 HD21 -0.05 0.05 -0.04 -0.04 7.03 6.95 2tunE1 ASN 19 HD22 -0.09 -0.06 -0.04 -0.04 7.74 7.51 2tunE1 PRO 20 HA -1.12 0.11 0.46 -0.51 4.44 3.38 2tunE1 PRO 20 HB2 -0.14 0.03 0.05 -0.04 2.28 2.18 2tunE1 PRO 20 HB3 -0.15 0.08 0.16 -0.04 2.02 2.07 2tunE1 PRO 20 HG2 -0.13 -0.01 0.07 -0.04 2.03 1.91 2tunE1 PRO 20 HG3 -0.09 0.06 0.09 -0.04 2.03 2.05 2tunE1 PRO 20 HD2 -0.15 0.00 0.24 -0.04 3.68 3.73 2tunE1 PRO 20 HD3 -0.14 0.36 0.29 -0.04 3.65 4.11 2tunE1 GLN 21 H -0.28 0.01 -0.29 -0.55 8.47 7.37 2tunE1 GLN 21 HA -0.08 0.24 0.83 -0.75 4.36 4.59 2tunE1 GLN 21 HB2 -0.07 -0.00 -0.06 -0.04 2.15 1.97 2tunE1 GLN 21 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 2tunE1 GLN 21 HG2 -0.06 0.03 -0.02 -0.04 2.40 2.31 2tunE1 GLN 21 HG3 -0.10 0.00 -0.18 -0.04 2.39 2.08 2tunE1 GLN 21 HE21 -0.07 0.01 0.01 -0.04 6.97 6.88 2tunE1 GLN 21 HE22 -0.06 0.04 0.00 -0.04 7.69 7.63 2tunE1 ALA 22 H -0.27 0.22 -0.27 -0.55 8.40 7.53 2tunE1 ALA 22 HA -0.02 0.11 0.76 -0.75 4.34 4.44 2tunE1 ALA 22 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 2tunE1 GLU 23 H 0.03 0.19 0.12 -0.55 8.60 8.40 2tunE1 GLU 23 HA 0.11 0.03 0.32 -0.75 4.29 4.00 2tunE1 GLU 23 HB2 0.01 0.02 -0.00 -0.04 2.09 2.08 2tunE1 GLU 23 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 2tunE1 GLU 23 HG2 0.00 -0.04 0.10 -0.04 2.34 2.37 2tunE1 GLU 23 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.29 2tunE1 GLY 24 H 0.01 0.12 0.18 -0.55 8.43 8.19 2tunE1 GLY 24 HA2 -0.06 0.21 0.35 -0.51 4.01 3.99 2tunE1 GLY 24 HA3 -0.04 -0.08 0.31 -0.51 4.01 3.69 2tunE1 GLN 25 H 0.04 0.14 -0.43 -0.55 8.47 7.67 2tunE1 GLN 25 HA -0.05 0.17 0.75 -0.75 4.36 4.47 2tunE1 GLN 25 HB2 -0.08 -0.13 0.13 -0.04 2.15 2.02 2tunE1 GLN 25 HB3 -0.04 0.11 -0.07 -0.04 2.02 1.98 2tunE1 GLN 25 HG2 -0.00 0.14 -0.39 -0.04 2.40 2.11 2tunE1 GLN 25 HG3 -0.07 -0.16 -0.04 -0.04 2.39 2.08 2tunE1 GLN 25 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 2tunE1 GLN 25 HE22 -0.02 0.18 -0.07 -0.04 7.69 7.73 2tunE1 LEU 26 H -0.17 0.08 0.01 -0.55 8.37 7.73 2tunE1 LEU 26 HA -0.32 0.07 0.42 -0.75 4.35 3.76 2tunE1 LEU 26 HB2 -0.23 0.28 -0.17 -0.04 1.64 1.49 2tunE1 LEU 26 HB3 -0.31 -0.02 -0.01 -0.04 1.64 1.25 2tunE1 LEU 26 HG -1.40 -0.01 0.05 -0.04 1.64 0.23 2tunE1 LEU 26 HD13 -0.36 0.00 -0.01 -0.04 0.93 0.52 2tunE1 LEU 26 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.81 2tunE1 GLN 27 H -0.23 0.10 0.15 -0.55 8.47 7.94 2tunE1 GLN 27 HA -0.29 0.12 0.58 -0.75 4.36 4.02 2tunE1 GLN 27 HB2 -0.13 -0.04 0.16 -0.04 2.15 2.10 2tunE1 GLN 27 HB3 -0.10 -0.02 0.03 -0.04 2.02 1.89 2tunE1 GLN 27 HG2 -0.05 0.01 0.01 -0.04 2.40 2.33 2tunE1 GLN 27 HG3 -0.04 0.05 0.05 -0.04 2.39 2.41 2tunE1 GLN 27 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.90 2tunE1 GLN 27 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 2tunE1 TRP 28 H 0.01 0.13 0.18 -0.55 7.97 7.75 2tunE1 TRP 28 HA 0.05 0.33 0.88 -0.75 4.62 5.13 2tunE1 TRP 28 HB2 0.06 -0.10 0.06 -0.04 3.23 3.21 2tunE1 TRP 28 HB3 0.08 -0.01 -0.14 -0.04 3.23 3.11 2tunE1 TRP 28 HD1 0.09 -0.12 -0.17 -0.04 7.22 6.99 2tunE1 TRP 28 HE1 0.08 0.10 0.06 -0.04 10.20 10.39 2tunE1 TRP 28 HE3 0.11 0.12 -0.67 -0.04 7.59 7.11 2tunE1 TRP 28 HZ2 -0.02 0.13 -0.05 -0.04 7.44 7.46 2tunE1 TRP 28 HZ3 0.10 -0.07 -0.30 -0.04 7.13 6.81 2tunE1 TRP 28 HH2 -0.05 0.01 -0.13 -0.04 7.19 6.98 2tunE1 LEU 29 H 0.28 0.88 0.26 -0.55 8.37 9.24 2tunE1 LEU 29 HA 0.10 0.05 0.90 -0.75 4.35 4.64 2tunE1 LEU 29 HB2 0.06 -0.04 -0.11 -0.04 1.64 1.51 2tunE1 LEU 29 HB3 0.06 -0.03 0.03 -0.04 1.64 1.67 2tunE1 LEU 29 HG -0.00 -0.04 -0.01 -0.04 1.64 1.55 2tunE1 LEU 29 HD13 0.02 0.03 0.09 -0.04 0.93 1.02 2tunE1 LEU 29 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.77 2tunE1 ASN 30 H 0.06 0.12 0.17 -0.55 8.53 8.34 2tunE1 ASN 30 HA 0.03 0.13 0.43 -0.75 4.76 4.60 2tunE1 ASN 30 HB2 0.01 0.03 -0.07 -0.04 2.88 2.81 2tunE1 ASN 30 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.74 2tunE1 ASN 30 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2tunE1 ASN 30 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 2tunE1 ARG 31 H -0.00 0.30 -0.10 -0.55 8.46 8.10 2tunE1 ARG 31 HA -0.01 0.12 0.39 -0.75 4.34 4.10 2tunE1 ARG 31 HB2 0.01 0.38 0.37 -0.04 1.90 2.62 2tunE1 ARG 31 HB3 -0.00 0.04 0.07 -0.04 1.80 1.86 2tunE1 ARG 31 HG2 0.00 0.03 -0.02 -0.04 1.67 1.64 2tunE1 ARG 31 HG3 0.01 -0.11 -0.29 -0.04 1.67 1.23 2tunE1 ARG 31 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 2tunE1 ARG 31 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.14 2tunE1 ARG 32 H 0.00 0.38 0.07 -0.55 8.46 8.36 2tunE1 ARG 32 HA -0.01 0.00 0.36 -0.75 4.34 3.94 2tunE1 ARG 32 HB2 0.02 0.11 -0.11 -0.04 1.90 1.88 2tunE1 ARG 32 HB3 0.01 -0.23 0.06 -0.04 1.80 1.61 2tunE1 ARG 32 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 2tunE1 ARG 32 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 2tunE1 ARG 32 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 2tunE1 ARG 32 HD3 0.00 0.04 0.01 -0.04 3.22 3.24 2tunE1 ALA 33 H -0.01 -0.00 0.02 -0.55 8.40 7.85 2tunE1 ALA 33 HA -0.01 0.18 0.85 -0.75 4.34 4.60 2tunE1 ALA 33 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.50 2tunE1 ASN 34 H -0.06 0.13 0.03 -0.55 8.53 8.08 2tunE1 ASN 34 HA -0.04 0.21 0.71 -0.75 4.76 4.88 2tunE1 ASN 34 HB2 -0.07 -0.03 0.12 -0.04 2.88 2.85 2tunE1 ASN 34 HB3 -0.07 0.00 0.18 -0.04 2.79 2.87 2tunE1 ASN 34 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.94 2tunE1 ASN 34 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.59 2tunE1 ALA 35 H -0.05 0.36 -0.38 -0.55 8.40 7.77 2tunE1 ALA 35 HA -0.17 0.20 0.78 -0.75 4.34 4.40 2tunE1 ALA 35 HB3 -0.03 -0.02 -0.16 -0.04 1.41 1.16 2tunE1 LEU 36 H -0.05 0.37 0.29 -0.55 8.37 8.43 2tunE1 LEU 36 HA -0.01 0.14 0.83 -0.75 4.35 4.56 2tunE1 LEU 36 HB2 0.06 -0.03 -0.02 -0.04 1.64 1.60 2tunE1 LEU 36 HB3 0.01 0.01 -0.07 -0.04 1.64 1.56 2tunE1 LEU 36 HG -0.06 0.11 -0.06 -0.04 1.64 1.59 2tunE1 LEU 36 HD13 0.05 0.00 -0.05 -0.04 0.93 0.90 2tunE1 LEU 36 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.66 2tunE1 LEU 37 H -0.00 0.24 0.04 -0.55 8.37 8.10 2tunE1 LEU 37 HA -0.02 0.14 0.66 -0.75 4.35 4.38 2tunE1 LEU 37 HB2 -0.01 0.07 -0.15 -0.04 1.64 1.51 2tunE1 LEU 37 HB3 -0.00 -0.03 0.06 -0.04 1.64 1.63 2tunE1 LEU 37 HG -0.01 0.23 -0.11 -0.04 1.64 1.71 2tunE1 LEU 37 HD13 -0.04 -0.04 -0.17 -0.04 0.93 0.65 2tunE1 LEU 37 HD23 0.00 -0.06 0.02 -0.04 0.89 0.82 2tunE1 ALA 38 H -0.01 0.75 0.35 -0.55 8.40 8.94 2tunE1 ALA 38 HA -0.00 0.03 0.59 -0.75 4.34 4.20 2tunE1 ALA 38 HB3 -0.00 0.05 0.02 -0.04 1.41 1.43 2tunE1 ASN 39 H 0.00 0.15 0.14 -0.55 8.53 8.27 2tunE1 ASN 39 HA 0.00 0.03 0.37 -0.75 4.76 4.41 2tunE1 ASN 39 HB2 -0.00 0.20 -0.22 -0.04 2.88 2.82 2tunE1 ASN 39 HB3 0.00 0.01 0.15 -0.04 2.79 2.92 2tunE1 ASN 39 HD21 -0.00 0.02 0.00 -0.04 7.03 7.01 2tunE1 ASN 39 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 2tunE1 GLY 40 H 0.01 0.13 0.04 -0.55 8.43 8.06 2tunE1 GLY 40 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 2tunE1 GLY 40 HA3 0.02 0.08 0.55 -0.51 4.01 4.15 2tunE1 VAL 41 H 0.02 0.28 -0.69 -0.55 8.24 7.30 2tunE1 VAL 41 HA -0.01 0.15 0.37 -0.75 4.13 3.89 2tunE1 VAL 41 HB -0.03 -0.01 -0.17 -0.04 2.12 1.87 2tunE1 VAL 41 HG13 0.06 0.04 -0.16 -0.04 0.97 0.87 2tunE1 VAL 41 HG23 -0.01 0.09 -0.25 -0.04 0.95 0.74 2tunE1 GLU 42 H -0.03 0.46 0.25 -0.55 8.60 8.73 2tunE1 GLU 42 HA -0.01 0.06 0.69 -0.75 4.29 4.28 2tunE1 GLU 42 HB2 0.00 -0.00 -0.03 -0.04 2.09 2.02 2tunE1 GLU 42 HB3 -0.00 0.11 -0.20 -0.04 1.99 1.86 2tunE1 GLU 42 HG2 -0.01 0.11 -0.03 -0.04 2.34 2.37 2tunE1 GLU 42 HG3 -0.00 -0.11 -0.18 -0.04 2.34 2.00 2tunE1 LEU 43 H 0.01 0.18 0.16 -0.55 8.37 8.18 2tunE1 LEU 43 HA 0.03 0.39 0.92 -0.75 4.35 4.93 2tunE1 LEU 43 HB2 0.10 0.03 0.09 -0.04 1.64 1.81 2tunE1 LEU 43 HB3 0.04 -0.02 0.02 -0.04 1.64 1.64 2tunE1 LEU 43 HG 0.03 -0.05 0.13 -0.04 1.64 1.71 2tunE1 LEU 43 HD13 0.04 0.01 0.16 -0.04 0.93 1.11 2tunE1 LEU 43 HD23 0.08 0.03 -0.01 -0.04 0.89 0.95 2tunE1 ARG 44 H 0.05 0.24 0.19 -0.55 8.46 8.38 2tunE1 ARG 44 HA 0.03 0.23 0.73 -0.75 4.34 4.58 2tunE1 ARG 44 HB2 0.04 -0.03 0.13 -0.04 1.90 1.99 2tunE1 ARG 44 HB3 0.03 0.03 0.13 -0.04 1.80 1.95 2tunE1 ARG 44 HG2 0.01 0.05 -0.14 -0.04 1.67 1.55 2tunE1 ARG 44 HG3 0.01 0.04 -0.05 -0.04 1.67 1.62 2tunE1 ARG 44 HD2 0.02 0.07 -0.24 -0.04 3.22 3.02 2tunE1 ARG 44 HD3 0.01 0.03 -0.14 -0.04 3.22 3.08 2tunE1 ASP 45 H 0.05 0.18 0.03 -0.55 8.40 8.11 2tunE1 ASP 45 HA 0.04 0.16 0.53 -0.75 4.63 4.61 2tunE1 ASP 45 HB2 0.04 0.02 0.11 -0.04 2.71 2.84 2tunE1 ASP 45 HB3 0.03 0.05 0.13 -0.04 2.70 2.87 2tunE1 ASN 46 H 0.10 0.40 -0.77 -0.55 8.53 7.71 2tunE1 ASN 46 HA 0.26 0.03 0.27 -0.75 4.76 4.56 2tunE1 ASN 46 HB2 0.06 -0.03 -0.20 -0.04 2.88 2.68 2tunE1 ASN 46 HB3 0.12 0.11 0.32 -0.04 2.79 3.30 2tunE1 ASN 46 HD21 -0.90 0.27 0.34 -0.04 7.03 6.70 2tunE1 ASN 46 HD22 -0.21 0.03 0.11 -0.04 7.74 7.63 2tunE1 GLN 47 H 0.15 0.05 0.03 -0.55 8.47 8.15 2tunE1 GLN 47 HA 0.20 0.27 0.66 -0.75 4.36 4.74 2tunE1 GLN 47 HB2 0.07 -0.14 -0.19 -0.04 2.15 1.85 2tunE1 GLN 47 HB3 0.07 -0.02 -0.22 -0.04 2.02 1.81 2tunE1 GLN 47 HG2 0.07 -0.02 -0.28 -0.04 2.40 2.14 2tunE1 GLN 47 HG3 0.14 0.16 -0.14 -0.04 2.39 2.51 2tunE1 GLN 47 HE21 0.06 0.03 -0.10 -0.04 6.97 6.91 2tunE1 GLN 47 HE22 0.07 -0.02 -0.14 -0.04 7.69 7.56 2tunE1 LEU 48 H 0.05 0.72 0.19 -0.55 8.37 8.78 2tunE1 LEU 48 HA -0.12 0.13 0.70 -0.75 4.35 4.30 2tunE1 LEU 48 HB2 -0.38 0.10 0.21 -0.04 1.64 1.53 2tunE1 LEU 48 HB3 -0.33 0.01 0.01 -0.04 1.64 1.28 2tunE1 LEU 48 HG -0.60 -0.00 -0.12 -0.04 1.64 0.88 2tunE1 LEU 48 HD13 -1.40 -0.00 -0.17 -0.04 0.93 -0.69 2tunE1 LEU 48 HD23 -0.26 -0.00 -0.14 -0.04 0.89 0.45 2tunE1 VAL 49 H -0.04 0.57 0.17 -0.55 8.24 8.39 2tunE1 VAL 49 HA -0.05 0.38 0.72 -0.75 4.13 4.44 2tunE1 VAL 49 HB -0.02 0.06 0.04 -0.04 2.12 2.17 2tunE1 VAL 49 HG13 -0.02 0.02 -0.28 -0.04 0.97 0.65 2tunE1 VAL 49 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.73 2tunE1 VAL 50 H -0.08 0.52 0.24 -0.55 8.24 8.37 2tunE1 VAL 50 HA -0.11 0.12 0.51 -0.75 4.13 3.90 2tunE1 VAL 50 HB -0.12 -0.66 0.21 -0.04 2.12 1.51 2tunE1 VAL 50 HG13 -0.25 0.00 -0.53 -0.04 0.97 0.15 2tunE1 VAL 50 HG23 -0.24 0.12 0.00 -0.04 0.95 0.80 2tunE1 PRO 51 HA -0.00 0.11 0.41 -0.51 4.44 4.45 2tunE1 PRO 51 HB2 0.04 0.01 0.18 -0.04 2.28 2.47 2tunE1 PRO 51 HB3 0.02 -0.06 -0.04 -0.04 2.02 1.89 2tunE1 PRO 51 HG2 0.14 0.03 0.15 -0.04 2.03 2.32 2tunE1 PRO 51 HG3 0.07 0.03 0.09 -0.04 2.03 2.19 2tunE1 PRO 51 HD2 -0.04 0.16 0.05 -0.04 3.68 3.80 2tunE1 PRO 51 HD3 -0.00 0.17 0.13 -0.04 3.65 3.90 2tunE1 SER 52 H 0.07 0.16 0.11 -0.55 8.46 8.25 2tunE1 SER 52 HA 0.02 0.07 0.73 -0.75 4.49 4.55 2tunE1 SER 52 HB2 0.04 -0.02 0.04 -0.04 3.95 3.96 2tunE1 SER 52 HB3 0.07 0.06 0.06 -0.04 3.93 4.08 2tunE1 GLU 53 H 0.02 0.05 0.12 -0.55 8.60 8.24 2tunE1 GLU 53 HA -0.01 0.12 0.28 -0.75 4.29 3.92 2tunE1 GLU 53 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 2tunE1 GLU 53 HB3 0.02 0.10 0.12 -0.04 1.99 2.19 2tunE1 GLU 53 HG2 -0.00 -0.45 0.23 -0.04 2.34 2.08 2tunE1 GLU 53 HG3 0.01 0.02 0.17 -0.04 2.34 2.50 2tunE1 GLY 54 H 0.06 0.74 0.36 -0.55 8.43 9.05 2tunE1 GLY 54 HA2 0.10 -0.02 0.32 -0.51 4.01 3.90 2tunE1 GLY 54 HA3 0.20 0.13 0.59 -0.51 4.01 4.42 2tunE1 LEU 55 H 0.13 0.18 0.21 -0.55 8.37 8.35 2tunE1 LEU 55 HA 0.16 0.35 0.96 -0.75 4.35 5.06 2tunE1 LEU 55 HB2 0.06 -0.05 0.18 -0.04 1.64 1.78 2tunE1 LEU 55 HB3 0.08 0.03 -0.00 -0.04 1.64 1.71 2tunE1 LEU 55 HG 0.06 0.03 -0.08 -0.04 1.64 1.60 2tunE1 LEU 55 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.81 2tunE1 LEU 55 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 2tunE1 TYR 56 H 0.27 0.54 0.34 -0.55 8.29 8.90 2tunE1 TYR 56 HA 0.03 0.35 0.99 -0.75 4.56 5.19 2tunE1 TYR 56 HB2 0.02 -0.08 -0.02 -0.04 3.06 2.94 2tunE1 TYR 56 HB3 -0.01 0.04 -0.09 -0.04 2.98 2.88 2tunE1 TYR 56 HD2 -0.02 -0.12 -0.57 -0.04 7.15 6.40 2tunE1 TYR 56 HE2 -0.03 0.00 -0.25 -0.04 6.85 6.53 2tunE1 LEU 57 H 0.09 0.54 0.36 -0.55 8.37 8.81 2tunE1 LEU 57 HA 0.16 0.15 0.85 -0.75 4.35 4.77 2tunE1 LEU 57 HB2 0.10 -0.01 0.08 -0.04 1.64 1.77 2tunE1 LEU 57 HB3 0.11 -0.01 0.20 -0.04 1.64 1.90 2tunE1 LEU 57 HG 0.31 -0.01 -0.37 -0.04 1.64 1.54 2tunE1 LEU 57 HD13 0.17 0.11 0.00 -0.04 0.93 1.17 2tunE1 LEU 57 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 2tunE1 ILE 58 H 0.19 0.85 0.37 -0.55 8.25 9.11 2tunE1 ILE 58 HA 0.01 0.34 1.14 -0.75 4.18 4.92 2tunE1 ILE 58 HB 0.06 -0.07 -0.01 -0.04 1.89 1.84 2tunE1 ILE 58 HG12 0.02 0.04 -0.31 -0.04 1.49 1.21 2tunE1 ILE 58 HG13 0.13 0.06 -0.28 -0.04 1.21 1.07 2tunE1 ILE 58 HG23 0.15 -0.01 -0.20 -0.04 0.93 0.84 2tunE1 ILE 58 HD13 -0.23 -0.02 -0.18 -0.04 0.88 0.41 2tunE1 TYR 59 H -0.23 0.85 0.29 -0.55 8.29 8.64 2tunE1 TYR 59 HA -0.00 0.27 1.06 -0.75 4.56 5.14 2tunE1 TYR 59 HB2 -0.08 0.04 -0.01 -0.04 3.06 2.97 2tunE1 TYR 59 HB3 0.12 -0.06 -0.11 -0.04 2.98 2.88 2tunE1 TYR 59 HD2 0.05 -0.03 -0.28 -0.04 7.15 6.86 2tunE1 TYR 59 HE2 -0.59 0.02 -0.17 -0.04 6.85 6.06 2tunE1 SER 60 H -0.09 0.66 0.14 -0.55 8.46 8.62 2tunE1 SER 60 HA -0.00 0.13 0.74 -0.75 4.49 4.60 2tunE1 SER 60 HB2 -0.52 -0.09 -0.04 -0.04 3.95 3.26 2tunE1 SER 60 HB3 -0.15 -0.06 0.03 -0.04 3.93 3.72 2tunE1 GLN 61 H -0.27 0.19 0.07 -0.55 8.47 7.92 2tunE1 GLN 61 HA -0.14 0.39 1.15 -0.75 4.36 5.01 2tunE1 GLN 61 HB2 -0.05 -0.00 -0.10 -0.04 2.15 1.96 2tunE1 GLN 61 HB3 -0.37 -0.10 -0.04 -0.04 2.02 1.47 2tunE1 GLN 61 HG2 -0.69 -0.07 -0.15 -0.04 2.40 1.44 2tunE1 GLN 61 HG3 -0.58 0.11 -0.36 -0.04 2.39 1.52 2tunE1 GLN 61 HE21 0.06 -0.07 -0.03 -0.04 6.97 6.89 2tunE1 GLN 61 HE22 -0.11 0.58 -0.11 -0.04 7.69 8.01 2tunE1 VAL 62 H -0.08 0.43 0.33 -0.55 8.24 8.37 2tunE1 VAL 62 HA -0.20 0.06 0.86 -0.75 4.13 4.10 2tunE1 VAL 62 HB -0.24 0.01 0.01 -0.04 2.12 1.86 2tunE1 VAL 62 HG13 -0.71 -0.00 -0.09 -0.04 0.97 0.13 2tunE1 VAL 62 HG23 -0.39 -0.01 -0.22 -0.04 0.95 0.28 2tunE1 LEU 63 H -0.24 0.24 0.09 -0.55 8.37 7.92 2tunE1 LEU 63 HA 0.11 0.12 0.62 -0.75 4.35 4.44 2tunE1 LEU 63 HB2 0.03 0.09 -0.21 -0.04 1.64 1.51 2tunE1 LEU 63 HB3 0.01 -0.04 -0.11 -0.04 1.64 1.46 2tunE1 LEU 63 HG 0.18 -0.03 -0.15 -0.04 1.64 1.60 2tunE1 LEU 63 HD13 0.10 -0.00 -0.09 -0.04 0.93 0.90 2tunE1 LEU 63 HD23 0.25 0.01 -0.39 -0.04 0.89 0.72 2tunE1 PHE 64 H 0.34 0.37 0.04 -0.55 8.34 8.54 2tunE1 PHE 64 HA 0.07 0.17 0.54 -0.75 4.62 4.64 2tunE1 PHE 64 HB2 0.19 -0.01 0.06 -0.04 3.15 3.34 2tunE1 PHE 64 HB3 0.31 -0.02 -0.11 -0.04 3.06 3.19 2tunE1 PHE 64 HD2 0.15 0.16 -0.01 -0.04 7.28 7.54 2tunE1 PHE 64 HE2 0.05 0.00 -0.10 -0.04 7.38 7.28 2tunE1 PHE 64 HZ 0.03 -0.01 -0.17 -0.04 7.32 7.13 2tunE1 LYS 65 H -0.00 0.28 0.13 -0.55 8.42 8.28 2tunE1 LYS 65 HA -0.81 0.27 1.05 -0.75 4.32 4.07 2tunE1 LYS 65 HB2 -0.23 -0.07 0.03 -0.04 1.87 1.55 2tunE1 LYS 65 HB3 -0.21 0.22 0.28 -0.04 1.79 2.04 2tunE1 LYS 65 HG2 -0.53 -0.03 -0.16 -0.04 1.46 0.70 2tunE1 LYS 65 HG3 -0.60 -0.01 0.04 -0.04 1.46 0.84 2tunE1 LYS 65 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 2tunE1 LYS 65 HD3 -0.15 0.02 -0.00 -0.04 1.68 1.50 2tunE1 LYS 65 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2tunE1 LYS 65 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 2tunE1 GLY 66 H -1.37 0.38 0.22 -0.55 8.43 7.11 2tunE1 GLY 66 HA2 -0.54 0.04 0.61 -0.51 4.01 3.62 2tunE1 GLY 66 HA3 -1.88 0.06 0.30 -0.51 4.01 1.98 2tunE1 GLN 67 H -0.33 0.13 0.13 -0.55 8.47 7.86 2tunE1 GLN 67 HA -0.29 -0.12 0.44 -0.75 4.36 3.63 2tunE1 GLN 67 HB2 -0.13 -0.04 0.16 -0.04 2.15 2.09 2tunE1 GLN 67 HB3 -0.09 0.11 -0.10 -0.04 2.02 1.90 2tunE1 GLN 67 HG2 -0.14 -0.07 0.03 -0.04 2.40 2.17 2tunE1 GLN 67 HG3 -0.08 -0.00 0.01 -0.04 2.39 2.28 2tunE1 GLN 67 HE21 -0.02 0.12 0.10 -0.04 6.97 7.13 2tunE1 GLN 67 HE22 -0.04 -0.06 0.03 -0.04 7.69 7.59 2tunE1 GLY 68 H -0.13 0.19 -0.15 -0.55 8.43 7.79 2tunE1 GLY 68 HA2 0.06 0.04 0.38 -0.51 4.01 3.97 2tunE1 GLY 68 HA3 0.04 0.12 0.37 -0.51 4.01 4.03 2tunE1 CYS 69 H 0.16 0.12 0.05 -0.55 8.50 8.29 2tunE1 CYS 69 HA 0.63 0.31 0.94 -0.75 4.58 5.70 2tunE1 CYS 69 HB2 -0.01 0.08 -0.07 -0.04 2.97 2.93 2tunE1 CYS 69 HB3 0.02 -0.07 0.06 -0.04 2.97 2.94 2tunE1 PRO 70 HA 0.08 0.02 0.26 -0.51 4.44 4.28 2tunE1 PRO 70 HB2 0.11 0.09 0.16 -0.04 2.28 2.59 2tunE1 PRO 70 HB3 0.09 0.02 0.13 -0.04 2.02 2.21 2tunE1 PRO 70 HG2 0.24 0.04 0.03 -0.04 2.03 2.29 2tunE1 PRO 70 HG3 0.15 0.09 -0.02 -0.04 2.03 2.21 2tunE1 PRO 70 HD2 0.29 0.05 0.07 -0.04 3.68 4.05 2tunE1 PRO 70 HD3 0.33 0.62 -0.22 -0.04 3.65 4.34 2tunE1 SER 71 H 0.06 0.11 0.07 -0.55 8.46 8.16 2tunE1 SER 71 HA 0.06 0.23 0.63 -0.75 4.49 4.66 2tunE1 SER 71 HB2 0.04 -0.04 0.18 -0.04 3.95 4.10 2tunE1 SER 71 HB3 0.04 0.05 -0.01 -0.04 3.93 3.96 2tunE1 THR 72 H 0.06 0.17 0.08 -0.55 8.28 8.04 2tunE1 THR 72 HA 0.05 0.06 0.38 -0.75 4.39 4.12 2tunE1 THR 72 HB 0.06 0.01 0.21 -0.04 4.32 4.55 2tunE1 THR 72 HG23 0.04 0.03 -0.19 -0.04 1.22 1.06 2tunE1 HIS 73 H 0.07 0.16 0.30 -0.55 8.41 8.40 2tunE1 HIS 73 HA -0.06 0.02 0.26 -0.75 4.63 4.10 2tunE1 HIS 73 HB2 -0.03 0.43 0.66 -0.04 3.26 4.28 2tunE1 HIS 73 HB3 -0.04 -0.04 0.23 -0.04 3.20 3.29 2tunE1 HIS 73 HD2 -0.04 -0.13 -0.41 -0.04 6.97 6.36 2tunE1 HIS 73 HE1 -0.06 -0.08 0.03 -0.04 7.75 7.60 2tunE1 VAL 74 H -0.02 0.13 0.18 -0.55 8.24 7.98 2tunE1 VAL 74 HA 0.03 0.12 0.40 -0.75 4.13 3.93 2tunE1 VAL 74 HB 0.09 0.05 0.05 -0.04 2.12 2.27 2tunE1 VAL 74 HG13 0.09 0.00 0.07 -0.04 0.97 1.08 2tunE1 VAL 74 HG23 0.12 -0.01 -0.02 -0.04 0.95 1.01 2tunE1 LEU 75 H -0.16 -0.07 -0.27 -0.55 8.37 7.32 2tunE1 LEU 75 HA -0.24 -0.02 0.42 -0.75 4.35 3.75 2tunE1 LEU 75 HB2 -0.04 0.14 -0.31 -0.04 1.64 1.38 2tunE1 LEU 75 HB3 -0.09 0.02 -0.09 -0.04 1.64 1.45 2tunE1 LEU 75 HG -0.15 -0.05 -0.10 -0.04 1.64 1.30 2tunE1 LEU 75 HD13 -0.36 -0.04 -0.06 -0.04 0.93 0.43 2tunE1 LEU 75 HD23 0.11 0.04 -0.07 -0.04 0.89 0.93 2tunE1 LEU 76 H -0.31 -0.00 0.09 -0.55 8.37 7.60 2tunE1 LEU 76 HA -0.14 -0.04 0.47 -0.75 4.35 3.88 2tunE1 LEU 76 HB2 -1.47 0.05 -0.03 -0.04 1.64 0.15 2tunE1 LEU 76 HB3 -0.50 0.01 0.10 -0.04 1.64 1.20 2tunE1 LEU 76 HG -0.53 0.18 0.18 -0.04 1.64 1.43 2tunE1 LEU 76 HD13 -0.80 -0.00 -0.07 -0.04 0.93 0.01 2tunE1 LEU 76 HD23 -0.47 -0.04 0.01 -0.04 0.89 0.36 2tunE1 THR 77 H -0.02 0.08 0.33 -0.55 8.28 8.13 2tunE1 THR 77 HA -0.01 0.17 1.03 -0.75 4.39 4.82 2tunE1 THR 77 HB -0.01 0.03 0.12 -0.04 4.32 4.42 2tunE1 THR 77 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 2tunE1 HIS 78 H 0.10 0.43 0.27 -0.55 8.41 8.66 2tunE1 HIS 78 HA 0.08 0.29 1.00 -0.75 4.63 5.25 2tunE1 HIS 78 HB2 0.22 0.00 -0.16 -0.04 3.26 3.28 2tunE1 HIS 78 HB3 0.10 -0.04 0.01 -0.04 3.20 3.23 2tunE1 HIS 78 HD2 0.04 -0.00 -0.22 -0.04 6.97 6.74 2tunE1 HIS 78 HE1 -0.15 0.20 -0.15 -0.04 7.75 7.60 2tunE1 THR 79 H -0.00 0.70 0.37 -0.55 8.28 8.80 2tunE1 THR 79 HA -0.27 0.26 1.15 -0.75 4.39 4.77 2tunE1 THR 79 HB -0.06 -0.01 -0.02 -0.04 4.32 4.19 2tunE1 THR 79 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 2tunE1 ILE 80 H -0.19 0.48 0.31 -0.55 8.25 8.29 2tunE1 ILE 80 HA -0.22 0.28 0.72 -0.75 4.18 4.21 2tunE1 ILE 80 HB -0.22 0.02 0.09 -0.04 1.89 1.73 2tunE1 ILE 80 HG12 -0.64 -0.02 -0.08 -0.04 1.49 0.71 2tunE1 ILE 80 HG13 -0.48 0.03 -0.35 -0.04 1.21 0.36 2tunE1 ILE 80 HG23 -0.11 -0.04 -0.25 -0.04 0.93 0.49 2tunE1 ILE 80 HD13 -0.22 -0.01 -0.22 -0.04 0.88 0.39 2tunE1 SER 81 H -0.06 0.61 0.35 -0.55 8.46 8.81 2tunE1 SER 81 HA -0.06 -0.13 1.12 -0.75 4.49 4.66 2tunE1 SER 81 HB2 -0.00 -0.04 -0.09 -0.04 3.95 3.78 2tunE1 SER 81 HB3 -0.02 0.00 -0.14 -0.04 3.93 3.74 2tunE1 ARG 82 H -0.03 0.48 0.27 -0.55 8.46 8.63 2tunE1 ARG 82 HA -0.03 0.29 0.94 -0.75 4.34 4.79 2tunE1 ARG 82 HB2 -0.10 0.02 -0.02 -0.04 1.90 1.75 2tunE1 ARG 82 HB3 -0.02 -0.02 0.21 -0.04 1.80 1.92 2tunE1 ARG 82 HG2 -0.00 -0.09 -0.17 -0.04 1.67 1.37 2tunE1 ARG 82 HG3 -0.04 0.06 -0.18 -0.04 1.67 1.47 2tunE1 ARG 82 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.05 2tunE1 ARG 82 HD3 -0.05 0.03 -0.08 -0.04 3.22 3.08 2tunE1 ILE 83 H 0.01 0.61 0.19 -0.55 8.25 8.51 2tunE1 ILE 83 HA 0.04 -0.15 0.70 -0.75 4.18 4.03 2tunE1 ILE 83 HB 0.03 -0.04 -0.06 -0.04 1.89 1.78 2tunE1 ILE 83 HG12 0.02 0.10 -0.24 -0.04 1.49 1.32 2tunE1 ILE 83 HG13 0.03 -0.27 -0.34 -0.04 1.21 0.59 2tunE1 ILE 83 HG23 0.03 0.02 0.04 -0.04 0.93 0.98 2tunE1 ILE 83 HD13 0.02 0.04 -0.15 -0.04 0.88 0.74 2tunE1 VAL 84 H 0.05 0.05 0.02 -0.55 8.24 7.81 2tunE1 VAL 84 HA 0.00 0.22 0.95 -0.75 4.13 4.55 2tunE1 VAL 84 HB 0.01 0.08 -0.19 -0.04 2.12 1.99 2tunE1 VAL 84 HG13 0.06 -0.03 -0.03 -0.04 0.97 0.93 2tunE1 VAL 84 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2tunE1 VAL 85 H 0.03 -0.17 0.08 -0.55 8.24 7.64 2tunE1 VAL 85 HA 0.01 0.22 0.70 -0.75 4.13 4.31 2tunE1 VAL 85 HB 0.01 0.19 -0.14 -0.04 2.12 2.13 2tunE1 VAL 85 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 2tunE1 VAL 85 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 2tunE1 SER 86 H 0.04 -0.07 0.10 -0.55 8.46 7.98 2tunE1 SER 86 HA 0.03 0.21 0.58 -0.75 4.49 4.55 2tunE1 SER 86 HB2 0.04 0.05 0.12 -0.04 3.95 4.13 2tunE1 SER 86 HB3 0.08 -0.16 0.22 -0.04 3.93 4.03 2tunE1 TYR 87 H 0.16 0.10 0.05 -0.55 8.29 8.05 2tunE1 TYR 87 HA 0.01 0.23 0.52 -0.75 4.56 4.56 2tunE1 TYR 87 HB2 0.01 0.01 0.10 -0.04 3.06 3.13 2tunE1 TYR 87 HB3 0.01 -0.02 0.22 -0.04 2.98 3.15 2tunE1 TYR 87 HD2 0.01 -0.08 -0.02 -0.04 7.15 7.02 2tunE1 TYR 87 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 2tunE1 GLN 88 H 0.01 0.56 -0.73 -0.55 8.47 7.77 2tunE1 GLN 88 HA 0.05 -0.28 0.40 -0.75 4.36 3.77 2tunE1 GLN 88 HB2 0.01 0.10 -0.08 -0.04 2.15 2.15 2tunE1 GLN 88 HB3 0.02 -0.11 -0.73 -0.04 2.02 1.15 2tunE1 GLN 88 HG2 -0.02 0.11 -0.16 -0.04 2.40 2.29 2tunE1 GLN 88 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.32 2tunE1 GLN 88 HE21 0.00 -0.02 0.07 -0.04 6.97 6.98 2tunE1 GLN 88 HE22 0.00 0.01 0.02 -0.04 7.69 7.67 2tunE1 THR 89 H 0.11 0.49 -0.26 -0.55 8.28 8.08 2tunE1 THR 89 HA 0.01 0.20 0.70 -0.75 4.39 4.54 2tunE1 THR 89 HB -0.01 -0.00 -0.13 -0.04 4.32 4.13 2tunE1 THR 89 HG23 -0.00 0.02 0.00 -0.04 1.22 1.20 2tunE1 LYS 90 H 0.09 -0.03 0.07 -0.55 8.42 8.00 2tunE1 LYS 90 HA 0.05 -0.07 0.14 -0.75 4.32 3.68 2tunE1 LYS 90 HB2 0.04 0.41 0.46 -0.04 1.87 2.74 2tunE1 LYS 90 HB3 0.03 -0.04 -0.14 -0.04 1.79 1.60 2tunE1 LYS 90 HG2 0.03 -0.07 -0.14 -0.04 1.46 1.23 2tunE1 LYS 90 HG3 0.03 0.04 -0.28 -0.04 1.46 1.21 2tunE1 LYS 90 HD2 0.03 0.04 -0.09 -0.04 1.69 1.62 2tunE1 LYS 90 HD3 0.02 -0.05 -0.12 -0.04 1.68 1.49 2tunE1 LYS 90 HE2 0.03 0.01 -0.10 -0.04 2.99 2.89 2tunE1 LYS 90 HE3 0.04 -0.02 -0.10 -0.04 2.99 2.87 2tunE1 VAL 91 H 0.03 0.13 0.06 -0.55 8.24 7.91 2tunE1 VAL 91 HA 0.02 0.20 0.74 -0.75 4.13 4.35 2tunE1 VAL 91 HB -0.03 0.07 0.04 -0.04 2.12 2.16 2tunE1 VAL 91 HG13 -0.05 0.01 -0.04 -0.04 0.97 0.85 2tunE1 VAL 91 HG23 0.00 0.03 -0.01 -0.04 0.95 0.93 2tunE1 ASN 92 H 0.00 0.20 0.07 -0.55 8.53 8.26 2tunE1 ASN 92 HA -0.02 0.05 0.48 -0.75 4.76 4.51 2tunE1 ASN 92 HB2 0.00 -0.00 0.12 -0.04 2.88 2.96 2tunE1 ASN 92 HB3 0.00 0.04 0.11 -0.04 2.79 2.90 2tunE1 ASN 92 HD21 -0.02 0.00 -0.11 -0.04 7.03 6.87 2tunE1 ASN 92 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64 2tunE1 LEU 93 H -0.07 0.17 0.63 -0.55 8.37 8.56 2tunE1 LEU 93 HA -0.08 -0.02 0.39 -0.75 4.35 3.88 2tunE1 LEU 93 HB2 -0.15 -0.19 0.01 -0.04 1.64 1.26 2tunE1 LEU 93 HB3 -0.22 0.09 -0.27 -0.04 1.64 1.20 2tunE1 LEU 93 HG -0.58 -0.03 -0.07 -0.04 1.64 0.91 2tunE1 LEU 93 HD13 -0.23 -0.02 -0.27 -0.04 0.93 0.37 2tunE1 LEU 93 HD23 -1.08 0.01 -0.26 -0.04 0.89 -0.48 2tunE1 LEU 94 H -0.12 0.63 0.16 -0.55 8.37 8.50 2tunE1 LEU 94 HA 0.03 0.10 0.56 -0.75 4.35 4.28 2tunE1 LEU 94 HB2 -0.09 -0.09 -0.07 -0.04 1.64 1.35 2tunE1 LEU 94 HB3 0.02 0.02 -0.01 -0.04 1.64 1.62 2tunE1 LEU 94 HG 0.03 0.08 -0.45 -0.04 1.64 1.26 2tunE1 LEU 94 HD13 0.19 -0.02 -0.23 -0.04 0.93 0.83 2tunE1 LEU 94 HD23 0.25 0.01 0.10 -0.04 0.89 1.21 2tunE1 SER 95 H -0.01 0.31 0.20 -0.55 8.46 8.41 2tunE1 SER 95 HA -0.11 0.27 0.74 -0.75 4.49 4.64 2tunE1 SER 95 HB2 -0.09 -0.08 -0.15 -0.04 3.95 3.60 2tunE1 SER 95 HB3 -0.03 -0.03 -0.07 -0.04 3.93 3.75 2tunE1 ALA 96 H -0.02 0.49 0.32 -0.55 8.40 8.65 2tunE1 ALA 96 HA 0.00 0.11 0.64 -0.75 4.34 4.33 2tunE1 ALA 96 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 2tunE1 ILE 97 H -0.00 0.24 0.20 -0.55 8.25 8.14 2tunE1 ILE 97 HA -0.03 0.18 0.91 -0.75 4.18 4.49 2tunE1 ILE 97 HB -0.03 -0.03 -0.08 -0.04 1.89 1.72 2tunE1 ILE 97 HG12 -0.01 0.07 -0.26 -0.04 1.49 1.25 2tunE1 ILE 97 HG13 -0.01 -0.17 -0.30 -0.04 1.21 0.70 2tunE1 ILE 97 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 2tunE1 ILE 97 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 2tunE1 LYS 98 H -0.11 0.63 0.17 -0.55 8.42 8.55 2tunE1 LYS 98 HA -0.08 0.06 0.74 -0.75 4.32 4.28 2tunE1 LYS 98 HB2 -0.05 -0.02 -0.27 -0.04 1.87 1.49 2tunE1 LYS 98 HB3 -0.14 0.03 -0.04 -0.04 1.79 1.59 2tunE1 LYS 98 HG2 -0.11 -0.02 -0.18 -0.04 1.46 1.11 2tunE1 LYS 98 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.38 2tunE1 LYS 98 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.56 2tunE1 LYS 98 HD3 -0.01 0.07 -0.10 -0.04 1.68 1.61 2tunE1 LYS 98 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2tunE1 LYS 98 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 2tunE1 SER 99 H -0.13 0.21 0.08 -0.55 8.46 8.07 2tunE1 SER 99 HA -0.30 0.11 0.94 -0.75 4.49 4.49 2tunE1 SER 99 HB2 -0.29 0.01 -0.05 -0.04 3.95 3.57 2tunE1 SER 99 HB3 -0.14 0.04 -0.05 -0.04 3.93 3.75 2tunE1 PRO 100 HA -0.36 0.16 0.52 -0.51 4.44 4.25 2tunE1 PRO 100 HB2 -1.43 0.04 -0.05 -0.04 2.28 0.79 2tunE1 PRO 100 HB3 -0.74 0.07 -0.05 -0.04 2.02 1.26 2tunE1 PRO 100 HG2 -1.24 0.01 -0.01 -0.04 2.03 0.75 2tunE1 PRO 100 HG3 -1.27 0.07 -0.01 -0.04 2.03 0.78 2tunE1 PRO 100 HD2 -0.51 -0.04 0.25 -0.04 3.68 3.34 2tunE1 PRO 100 HD3 -0.49 0.35 0.21 -0.04 3.65 3.68 2tunE1 CYS 101 H -0.49 0.05 -0.19 -0.55 8.50 7.32 2tunE1 CYS 101 HA -0.28 0.27 1.08 -0.75 4.58 4.89 2tunE1 CYS 101 HB2 -0.42 -0.11 -0.02 -0.04 2.97 2.38 2tunE1 CYS 101 HB3 -0.54 0.04 0.03 -0.04 2.97 2.45 2tunE1 GLN 102 H -0.11 0.17 0.08 -0.55 8.47 8.06 2tunE1 GLN 102 HA 0.04 0.16 0.66 -0.75 4.36 4.47 2tunE1 GLN 102 HB2 -0.04 0.02 0.02 -0.04 2.15 2.11 2tunE1 GLN 102 HB3 -0.01 0.01 0.09 -0.04 2.02 2.08 2tunE1 GLN 102 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.37 2tunE1 GLN 102 HG3 0.09 0.03 0.08 -0.04 2.39 2.55 2tunE1 GLN 102 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2tunE1 GLN 102 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2tunE1 ARG 103 H -0.03 0.13 0.13 -0.55 8.46 8.15 2tunE1 ARG 103 HA 0.02 0.09 0.47 -0.75 4.34 4.18 2tunE1 ARG 103 HB2 0.03 0.09 -0.33 -0.04 1.90 1.65 2tunE1 ARG 103 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.70 2tunE1 ARG 103 HG2 0.03 0.03 0.06 -0.04 1.67 1.74 2tunE1 ARG 103 HG3 0.02 -0.02 -0.04 -0.04 1.67 1.58 2tunE1 ARG 103 HD2 0.02 -0.37 0.03 -0.04 3.22 2.87 2tunE1 ARG 103 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 2tunE1 GLU 104 H 0.02 0.16 0.07 -0.55 8.60 8.31 2tunE1 GLU 104 HA 0.02 0.05 0.46 -0.75 4.29 4.07 2tunE1 GLU 104 HB2 0.04 0.18 0.11 -0.04 2.09 2.38 2tunE1 GLU 104 HB3 0.05 -0.09 0.06 -0.04 1.99 1.97 2tunE1 GLU 104 HG2 0.02 0.24 0.22 -0.04 2.34 2.78 2tunE1 GLU 104 HG3 0.07 -0.05 0.10 -0.04 2.34 2.41 2tunE1 THR 105 H 0.04 0.78 0.34 -0.55 8.28 8.89 2tunE1 THR 105 HA 0.04 -0.03 0.24 -0.75 4.39 3.89 2tunE1 THR 105 HB 0.03 0.05 0.07 -0.04 4.32 4.43 2tunE1 THR 105 HG23 0.03 -0.03 0.00 -0.04 1.22 1.19 2tunE1 PRO 106 HA 0.03 0.12 0.22 -0.51 4.44 4.29 2tunE1 PRO 106 HB2 0.03 -0.13 -0.14 -0.04 2.28 1.99 2tunE1 PRO 106 HB3 0.04 0.03 -0.02 -0.04 2.02 2.03 2tunE1 PRO 106 HG2 0.04 0.13 -0.10 -0.04 2.03 2.06 2tunE1 PRO 106 HG3 0.06 -0.05 0.02 -0.04 2.03 2.01 2tunE1 PRO 106 HD2 0.06 0.09 -0.09 -0.04 3.68 3.70 2tunE1 PRO 106 HD3 0.06 0.07 -0.13 -0.04 3.65 3.61 2tunE1 GLU 107 H 0.02 0.67 0.38 -0.55 8.60 9.12 2tunE1 GLU 107 HA 0.02 0.10 0.32 -0.75 4.29 3.97 2tunE1 GLU 107 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 2tunE1 GLU 107 HB3 0.01 0.00 -0.03 -0.04 1.99 1.94 2tunE1 GLU 107 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.28 2tunE1 GLU 107 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 2tunE1 GLY 108 H 0.02 0.10 -0.31 -0.55 8.43 7.69 2tunE1 GLY 108 HA2 0.01 0.12 0.39 -0.51 4.01 4.02 2tunE1 GLY 108 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 2tunE1 ALA 109 H 0.01 0.30 -1.06 -0.55 8.40 7.11 2tunE1 ALA 109 HA 0.01 0.07 0.37 -0.75 4.34 4.03 2tunE1 ALA 109 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 2tunE1 GLU 110 H 0.01 0.25 0.05 -0.55 8.60 8.36 2tunE1 GLU 110 HA 0.01 0.03 0.30 -0.75 4.29 3.88 2tunE1 GLU 110 HB2 0.00 0.19 0.56 -0.04 2.09 2.80 2tunE1 GLU 110 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 2tunE1 GLU 110 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.24 2tunE1 GLU 110 HG3 0.00 -0.05 0.05 -0.04 2.34 2.31 2tunE1 ALA 111 H 0.01 0.02 -0.04 -0.55 8.40 7.84 2tunE1 ALA 111 HA 0.01 0.03 0.28 -0.75 4.34 3.90 2tunE1 ALA 111 HB3 0.02 -0.00 0.18 -0.04 1.41 1.57 2tunE1 LYS 112 H 0.02 0.20 0.27 -0.55 8.42 8.35 2tunE1 LYS 112 HA -0.01 0.16 0.78 -0.75 4.32 4.50 2tunE1 LYS 112 HB2 0.03 0.06 0.05 -0.04 1.87 1.97 2tunE1 LYS 112 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 2tunE1 LYS 112 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 2tunE1 LYS 112 HG3 0.01 0.06 -0.15 -0.04 1.46 1.33 2tunE1 LYS 112 HD2 0.02 -0.26 -0.01 -0.04 1.69 1.40 2tunE1 LYS 112 HD3 0.02 0.06 0.03 -0.04 1.68 1.75 2tunE1 LYS 112 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2tunE1 LYS 112 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 2tunE1 PRO 113 HA -0.34 0.04 0.74 -0.51 4.44 4.37 2tunE1 PRO 113 HB2 -0.41 0.09 -0.02 -0.04 2.28 1.90 2tunE1 PRO 113 HB3 -0.39 -0.07 -0.33 -0.04 2.02 1.19 2tunE1 PRO 113 HG2 0.09 0.05 -0.02 -0.04 2.03 2.11 2tunE1 PRO 113 HG3 -0.06 0.04 0.03 -0.04 2.03 1.99 2tunE1 PRO 113 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 2tunE1 PRO 113 HD3 -0.04 0.17 0.21 -0.04 3.65 3.95 2tunE1 TRP 114 H -0.85 0.41 0.29 -0.55 7.97 7.27 2tunE1 TRP 114 HA 0.01 0.11 0.71 -0.75 4.62 4.70 2tunE1 TRP 114 HB2 -0.09 0.01 0.04 -0.04 3.23 3.14 2tunE1 TRP 114 HB3 -0.07 0.05 0.02 -0.04 3.23 3.19 2tunE1 TRP 114 HD1 -0.10 -0.10 -0.41 -0.04 7.22 6.57 2tunE1 TRP 114 HE1 -0.17 0.12 0.05 -0.04 10.20 10.16 2tunE1 TRP 114 HE3 -0.23 0.07 -0.66 -0.04 7.59 6.73 2tunE1 TRP 114 HZ2 -1.18 -0.02 -0.07 -0.04 7.44 6.14 2tunE1 TRP 114 HZ3 -0.24 -0.03 -0.45 -0.04 7.13 6.37 2tunE1 TRP 114 HH2 -1.84 -0.01 -0.16 -0.04 7.19 5.14 2tunE1 TYR 115 H 0.37 0.25 0.19 -0.55 8.29 8.54 2tunE1 TYR 115 HA 0.23 0.37 0.93 -0.75 4.56 5.34 2tunE1 TYR 115 HB2 0.08 -0.03 0.06 -0.04 3.06 3.13 2tunE1 TYR 115 HB3 0.09 0.00 -0.03 -0.04 2.98 3.00 2tunE1 TYR 115 HD2 0.03 -0.03 -0.20 -0.04 7.15 6.92 2tunE1 TYR 115 HE2 -0.04 -0.02 -0.09 -0.04 6.85 6.66 2tunE1 GLU 116 H 0.32 0.41 0.17 -0.55 8.60 8.95 2tunE1 GLU 116 HA 0.16 0.18 0.72 -0.75 4.29 4.59 2tunE1 GLU 116 HB2 0.05 -0.05 -0.37 -0.04 2.09 1.68 2tunE1 GLU 116 HB3 0.07 -0.05 0.03 -0.04 1.99 2.00 2tunE1 GLU 116 HG2 -0.13 -0.07 -0.18 -0.04 2.34 1.92 2tunE1 GLU 116 HG3 0.02 0.14 -0.10 -0.04 2.34 2.36 2tunE1 PRO 117 HA 0.16 0.27 0.84 -0.51 4.44 5.20 2tunE1 PRO 117 HB2 0.12 0.01 0.01 -0.04 2.28 2.37 2tunE1 PRO 117 HB3 0.11 0.04 0.08 -0.04 2.02 2.22 2tunE1 PRO 117 HG2 0.10 0.04 0.04 -0.04 2.03 2.17 2tunE1 PRO 117 HG3 0.13 0.01 -0.01 -0.04 2.03 2.12 2tunE1 PRO 117 HD2 0.10 0.12 0.20 -0.04 3.68 4.07 2tunE1 PRO 117 HD3 0.15 0.16 0.08 -0.04 3.65 4.00 2tunE1 ILE 118 H 0.13 0.71 0.30 -0.55 8.25 8.84 2tunE1 ILE 118 HA 0.15 0.12 0.77 -0.75 4.18 4.46 2tunE1 ILE 118 HB 0.26 -0.04 0.06 -0.04 1.89 2.13 2tunE1 ILE 118 HG12 0.09 0.05 -0.16 -0.04 1.49 1.44 2tunE1 ILE 118 HG13 0.21 0.02 -0.69 -0.04 1.21 0.71 2tunE1 ILE 118 HG23 0.21 -0.01 -0.21 -0.04 0.93 0.89 2tunE1 ILE 118 HD13 0.06 -0.02 -0.21 -0.04 0.88 0.68 2tunE1 TYR 119 H 0.23 0.18 0.05 -0.55 8.29 8.20 2tunE1 TYR 119 HA 0.08 0.09 0.78 -0.75 4.56 4.76 2tunE1 TYR 119 HB2 0.06 -0.02 0.00 -0.04 3.06 3.06 2tunE1 TYR 119 HB3 0.06 -0.00 0.06 -0.04 2.98 3.06 2tunE1 TYR 119 HD2 0.08 -0.02 -0.41 -0.04 7.15 6.76 2tunE1 TYR 119 HE2 0.11 -0.03 -0.20 -0.04 6.85 6.68 2tunE1 LEU 120 H -0.19 0.41 0.13 -0.55 8.37 8.18 2tunE1 LEU 120 HA 0.12 0.10 0.76 -0.75 4.35 4.58 2tunE1 LEU 120 HB2 0.04 0.38 0.16 -0.04 1.64 2.18 2tunE1 LEU 120 HB3 -0.05 -0.07 -0.06 -0.04 1.64 1.42 2tunE1 LEU 120 HG 0.04 -0.02 -0.18 -0.04 1.64 1.44 2tunE1 LEU 120 HD13 -0.45 0.02 -0.14 -0.04 0.93 0.32 2tunE1 LEU 120 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 2tunE1 GLY 121 H 0.16 0.30 0.19 -0.55 8.43 8.54 2tunE1 GLY 121 HA2 0.20 0.52 0.77 -0.51 4.01 4.99 2tunE1 GLY 121 HA3 0.36 -0.03 0.31 -0.51 4.01 4.15 2tunE1 GLY 122 H 0.21 0.40 0.31 -0.55 8.43 8.81 2tunE1 GLY 122 HA2 0.17 0.05 0.37 -0.51 4.01 4.08 2tunE1 GLY 122 HA3 0.28 0.09 0.44 -0.51 4.01 4.32 2tunE1 VAL 123 H 0.16 0.30 0.19 -0.55 8.24 8.35 2tunE1 VAL 123 HA 0.22 0.33 0.91 -0.75 4.13 4.84 2tunE1 VAL 123 HB 0.11 0.00 -0.11 -0.04 2.12 2.08 2tunE1 VAL 123 HG13 0.04 -0.01 0.00 -0.04 0.97 0.96 2tunE1 VAL 123 HG23 0.09 0.00 -0.25 -0.04 0.95 0.75 2tunE1 PHE 124 H 0.32 0.62 0.31 -0.55 8.34 9.04 2tunE1 PHE 124 HA 0.03 0.16 0.80 -0.75 4.62 4.86 2tunE1 PHE 124 HB2 0.03 0.03 -0.03 -0.04 3.15 3.14 2tunE1 PHE 124 HB3 0.01 -0.02 -0.04 -0.04 3.06 2.97 2tunE1 PHE 124 HD2 0.03 -0.11 -0.30 -0.04 7.28 6.85 2tunE1 PHE 124 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.31 2tunE1 PHE 124 HZ 0.01 0.24 0.06 -0.04 7.32 7.59 2tunE1 GLN 125 H 0.14 0.20 0.12 -0.55 8.47 8.38 2tunE1 GLN 125 HA 0.09 0.26 0.89 -0.75 4.36 4.85 2tunE1 GLN 125 HB2 0.03 -0.03 0.19 -0.04 2.15 2.30 2tunE1 GLN 125 HB3 0.04 -0.00 0.10 -0.04 2.02 2.12 2tunE1 GLN 125 HG2 0.04 0.01 -0.10 -0.04 2.40 2.31 2tunE1 GLN 125 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 2tunE1 GLN 125 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.90 2tunE1 GLN 125 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.63 2tunE1 LEU 126 H 0.05 0.49 0.22 -0.55 8.37 8.59 2tunE1 LEU 126 HA 0.00 0.07 0.76 -0.75 4.35 4.43 2tunE1 LEU 126 HB2 -0.11 -0.00 -0.00 -0.04 1.64 1.48 2tunE1 LEU 126 HB3 -0.03 -0.03 -0.13 -0.04 1.64 1.41 2tunE1 LEU 126 HG -0.28 0.00 -0.14 -0.04 1.64 1.19 2tunE1 LEU 126 HD13 0.04 0.03 -0.06 -0.04 0.93 0.90 2tunE1 LEU 126 HD23 -0.64 0.01 -0.26 -0.04 0.89 -0.04 2tunE1 GLU 127 H -0.04 0.10 0.06 -0.55 8.60 8.18 2tunE1 GLU 127 HA -0.02 0.10 0.81 -0.75 4.29 4.42 2tunE1 GLU 127 HB2 -0.01 0.02 -0.07 -0.04 2.09 1.99 2tunE1 GLU 127 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.01 2tunE1 GLU 127 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 2tunE1 GLU 127 HG3 0.01 -0.02 -0.15 -0.04 2.34 2.13 2tunE1 LYS 128 H -0.01 0.07 0.09 -0.55 8.42 8.01 2tunE1 LYS 128 HA -0.03 0.24 0.25 -0.75 4.32 4.02 2tunE1 LYS 128 HB2 -0.00 -0.16 0.19 -0.04 1.87 1.86 2tunE1 LYS 128 HB3 -0.00 -0.05 0.15 -0.04 1.79 1.84 2tunE1 LYS 128 HG2 -0.01 0.05 -0.15 -0.04 1.46 1.31 2tunE1 LYS 128 HG3 -0.00 0.22 0.12 -0.04 1.46 1.75 2tunE1 LYS 128 HD2 0.00 -0.06 0.04 -0.04 1.69 1.63 2tunE1 LYS 128 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 2tunE1 LYS 128 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2tunE1 LYS 128 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2tunE1 GLY 129 H -0.04 0.67 0.16 -0.55 8.43 8.67 2tunE1 GLY 129 HA2 -0.03 0.16 0.35 -0.51 4.01 3.98 2tunE1 GLY 129 HA3 -0.02 -0.01 0.41 -0.51 4.01 3.88 2tunE1 ASP 130 H -0.08 0.17 0.04 -0.55 8.40 7.98 2tunE1 ASP 130 HA -0.03 0.14 0.75 -0.75 4.63 4.75 2tunE1 ASP 130 HB2 -0.11 0.03 0.02 -0.04 2.71 2.61 2tunE1 ASP 130 HB3 -0.05 0.02 -0.16 -0.04 2.70 2.46 2tunE1 ARG 131 H -0.01 0.69 0.33 -0.55 8.46 8.91 2tunE1 ARG 131 HA -0.01 0.05 0.56 -0.75 4.34 4.18 2tunE1 ARG 131 HB2 0.02 0.10 0.21 -0.04 1.90 2.18 2tunE1 ARG 131 HB3 0.03 -0.06 -0.10 -0.04 1.80 1.63 2tunE1 ARG 131 HG2 0.01 -0.07 -0.14 -0.04 1.67 1.43 2tunE1 ARG 131 HG3 0.00 0.13 -0.06 -0.04 1.67 1.70 2tunE1 ARG 131 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 2tunE1 ARG 131 HD3 0.03 -0.05 -0.10 -0.04 3.22 3.06 2tunE1 LEU 132 H -0.01 0.70 0.14 -0.55 8.37 8.65 2tunE1 LEU 132 HA 0.03 0.26 0.92 -0.75 4.35 4.81 2tunE1 LEU 132 HB2 -0.02 0.01 0.16 -0.04 1.64 1.74 2tunE1 LEU 132 HB3 0.12 -0.02 -0.03 -0.04 1.64 1.67 2tunE1 LEU 132 HG -0.10 0.16 -0.14 -0.04 1.64 1.52 2tunE1 LEU 132 HD13 -0.12 -0.01 -0.14 -0.04 0.93 0.62 2tunE1 LEU 132 HD23 -0.07 -0.00 -0.31 -0.04 0.89 0.47 2tunE1 SER 133 H 0.05 0.65 0.35 -0.55 8.46 8.97 2tunE1 SER 133 HA 0.18 0.13 1.04 -0.75 4.49 5.09 2tunE1 SER 133 HB2 0.05 -0.08 0.12 -0.04 3.95 3.99 2tunE1 SER 133 HB3 0.10 0.12 -0.07 -0.04 3.93 4.04 2tunE1 ALA 134 H 0.03 0.22 0.17 -0.55 8.40 8.26 2tunE1 ALA 134 HA -0.20 0.36 1.05 -0.75 4.34 4.79 2tunE1 ALA 134 HB3 -0.67 -0.01 0.06 -0.04 1.41 0.75 2tunE1 GLU 135 H 0.06 0.76 0.32 -0.55 8.60 9.19 2tunE1 GLU 135 HA 0.18 0.15 0.87 -0.75 4.29 4.73 2tunE1 GLU 135 HB2 0.06 -0.06 -0.06 -0.04 2.09 1.99 2tunE1 GLU 135 HB3 0.08 0.04 -0.15 -0.04 1.99 1.92 2tunE1 GLU 135 HG2 0.08 0.05 -0.14 -0.04 2.34 2.30 2tunE1 GLU 135 HG3 0.13 -0.03 -0.85 -0.04 2.34 1.55 2tunE1 ILE 136 H 0.11 0.24 0.12 -0.55 8.25 8.17 2tunE1 ILE 136 HA 0.22 0.32 1.04 -0.75 4.18 5.01 2tunE1 ILE 136 HB 0.30 0.01 -0.02 -0.04 1.89 2.15 2tunE1 ILE 136 HG12 0.00 -0.03 0.03 -0.04 1.49 1.46 2tunE1 ILE 136 HG13 0.06 -0.05 -0.14 -0.04 1.21 1.03 2tunE1 ILE 136 HG23 0.05 0.00 -0.12 -0.04 0.93 0.81 2tunE1 ILE 136 HD13 -0.08 0.07 -0.10 -0.04 0.88 0.74 2tunE1 ASN 137 H 0.12 0.36 0.22 -0.55 8.53 8.69 2tunE1 ASN 137 HA 0.05 0.06 0.41 -0.75 4.76 4.53 2tunE1 ASN 137 HB2 0.04 0.01 0.10 -0.04 2.88 2.98 2tunE1 ASN 137 HB3 0.05 -0.00 0.11 -0.04 2.79 2.90 2tunE1 ASN 137 HD21 0.01 0.24 0.02 -0.04 7.03 7.26 2tunE1 ASN 137 HD22 0.02 -0.04 0.00 -0.04 7.74 7.68 2tunE1 ARG 138 H 0.17 0.10 -0.23 -0.55 8.46 7.95 2tunE1 ARG 138 HA 0.04 0.24 0.90 -0.75 4.34 4.76 2tunE1 ARG 138 HB2 0.15 -0.03 0.12 -0.04 1.90 2.10 2tunE1 ARG 138 HB3 0.05 -0.11 0.09 -0.04 1.80 1.80 2tunE1 ARG 138 HG2 0.02 0.15 0.03 -0.04 1.67 1.84 2tunE1 ARG 138 HG3 0.05 0.03 -0.18 -0.04 1.67 1.52 2tunE1 ARG 138 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 2tunE1 ARG 138 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.20 2tunE1 PRO 139 HA -0.00 0.11 0.30 -0.51 4.44 4.34 2tunE1 PRO 139 HB2 -0.04 0.32 -0.11 -0.04 2.28 2.40 2tunE1 PRO 139 HB3 -0.03 -0.04 -0.00 -0.04 2.02 1.91 2tunE1 PRO 139 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 2tunE1 PRO 139 HG3 -0.02 -0.00 0.07 -0.04 2.03 2.04 2tunE1 PRO 139 HD2 0.00 0.07 0.22 -0.04 3.68 3.92 2tunE1 PRO 139 HD3 0.02 0.28 -0.17 -0.04 3.65 3.74 2tunE1 ASP 140 H -0.05 0.00 -0.43 -0.55 8.40 7.38 2tunE1 ASP 140 HA -0.10 0.03 0.55 -0.75 4.63 4.36 2tunE1 ASP 140 HB2 -0.26 0.00 0.00 -0.04 2.71 2.42 2tunE1 ASP 140 HB3 -0.14 0.02 0.07 -0.04 2.70 2.62 2tunE1 TYR 141 H 0.04 0.10 -0.07 -0.55 8.29 7.81 2tunE1 TYR 141 HA -0.01 0.22 0.69 -0.75 4.56 4.70 2tunE1 TYR 141 HB2 0.47 0.03 0.21 -0.04 3.06 3.72 2tunE1 TYR 141 HB3 0.50 -0.07 0.03 -0.04 2.98 3.39 2tunE1 TYR 141 HD2 0.06 0.17 0.10 -0.04 7.15 7.44 2tunE1 TYR 141 HE2 0.06 -0.04 0.02 -0.04 6.85 6.84 2tunE1 LEU 142 H -0.06 0.31 0.35 -0.55 8.37 8.42 2tunE1 LEU 142 HA -0.30 0.37 0.74 -0.75 4.35 4.40 2tunE1 LEU 142 HB2 -0.37 0.05 -0.05 -0.04 1.64 1.23 2tunE1 LEU 142 HB3 -0.39 -0.28 0.17 -0.04 1.64 1.10 2tunE1 LEU 142 HG -0.17 0.07 -0.51 -0.04 1.64 0.98 2tunE1 LEU 142 HD13 -0.14 -0.02 0.04 -0.04 0.93 0.76 2tunE1 LEU 142 HD23 -0.37 -0.01 0.09 -0.04 0.89 0.56 2tunE1 LEU 143 H -0.31 0.24 0.04 -0.55 8.37 7.79 2tunE1 LEU 143 HA -0.18 -0.00 0.46 -0.75 4.35 3.89 2tunE1 LEU 143 HB2 -0.01 0.11 -0.60 -0.04 1.64 1.09 2tunE1 LEU 143 HB3 0.03 -0.03 -0.12 -0.04 1.64 1.49 2tunE1 LEU 143 HG 0.09 0.07 0.07 -0.04 1.64 1.83 2tunE1 LEU 143 HD13 0.27 0.02 -0.09 -0.04 0.93 1.08 2tunE1 LEU 143 HD23 0.03 -0.11 0.06 -0.04 0.89 0.84 2tunE1 PHE 144 H -0.10 0.21 0.09 -0.55 8.34 7.99 2tunE1 PHE 144 HA 0.02 0.21 0.79 -0.75 4.62 4.88 2tunE1 PHE 144 HB2 0.00 0.04 0.08 -0.04 3.15 3.24 2tunE1 PHE 144 HB3 0.01 0.01 0.21 -0.04 3.06 3.26 2tunE1 PHE 144 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.15 2tunE1 PHE 144 HE2 -0.06 -0.07 -0.21 -0.04 7.38 7.01 2tunE1 PHE 144 HZ -0.08 0.07 -0.02 -0.04 7.32 7.25 2tunE1 ALA 145 H 0.08 0.03 -0.24 -0.55 8.40 7.72 2tunE1 ALA 145 HA 0.08 0.18 0.62 -0.75 4.34 4.47 2tunE1 ALA 145 HB3 0.05 0.01 0.11 -0.04 1.41 1.55 2tunE1 GLU 146 H 0.10 0.59 -0.25 -0.55 8.60 8.49 2tunE1 GLU 146 HA 0.07 0.12 0.39 -0.75 4.29 4.11 2tunE1 GLU 146 HB2 0.11 -0.41 -0.03 -0.04 2.09 1.72 2tunE1 GLU 146 HB3 0.10 0.12 -0.34 -0.04 1.99 1.83 2tunE1 GLU 146 HG2 0.17 -0.11 -0.50 -0.04 2.34 1.85 2tunE1 GLU 146 HG3 0.13 0.14 -0.63 -0.04 2.34 1.95 2tunE1 SER 147 H 0.10 -0.07 0.05 -0.55 8.46 7.99 2tunE1 SER 147 HA 0.06 0.18 0.69 -0.75 4.49 4.67 2tunE1 SER 147 HB2 0.05 0.03 -0.10 -0.04 3.95 3.89 2tunE1 SER 147 HB3 0.06 -0.02 0.06 -0.04 3.93 3.99 2tunE1 GLY 148 H 0.13 0.08 0.05 -0.55 8.43 8.14 2tunE1 GLY 148 HA2 0.38 0.24 0.77 -0.51 4.01 4.89 2tunE1 GLY 148 HA3 0.30 0.08 0.28 -0.51 4.01 4.16 2tunE1 GLN 149 H 0.19 0.09 -0.02 -0.55 8.47 8.17 2tunE1 GLN 149 HA 0.06 0.23 0.81 -0.75 4.36 4.70 2tunE1 GLN 149 HB2 0.09 0.03 -0.01 -0.04 2.15 2.21 2tunE1 GLN 149 HB3 0.04 0.01 -0.14 -0.04 2.02 1.88 2tunE1 GLN 149 HG2 0.07 0.04 -0.08 -0.04 2.40 2.39 2tunE1 GLN 149 HG3 0.08 -0.17 -0.17 -0.04 2.39 2.09 2tunE1 GLN 149 HE21 0.06 0.15 -0.03 -0.04 6.97 7.10 2tunE1 GLN 149 HE22 0.05 -0.10 0.01 -0.04 7.69 7.60 2tunE1 VAL 150 H 0.12 0.02 0.12 -0.55 8.24 7.95 2tunE1 VAL 150 HA -0.15 0.43 0.99 -0.75 4.13 4.65 2tunE1 VAL 150 HB 0.17 -0.05 0.16 -0.04 2.12 2.35 2tunE1 VAL 150 HG13 0.11 0.02 0.02 -0.04 0.97 1.08 2tunE1 VAL 150 HG23 -0.06 -0.10 -0.00 -0.04 0.95 0.75 2tunE1 TYR 151 H -0.07 0.68 0.34 -0.55 8.29 8.68 2tunE1 TYR 151 HA 0.35 0.01 0.42 -0.75 4.56 4.59 2tunE1 TYR 151 HB2 0.22 0.08 0.15 -0.04 3.06 3.47 2tunE1 TYR 151 HB3 0.24 0.05 0.30 -0.04 2.98 3.52 2tunE1 TYR 151 HD2 0.14 0.05 -0.36 -0.04 7.15 6.95 2tunE1 TYR 151 HE2 0.22 -0.06 -0.28 -0.04 6.85 6.70 2tunE1 PHE 152 H 0.12 0.61 0.34 -0.55 8.34 8.86 2tunE1 PHE 152 HA -0.32 0.17 0.83 -0.75 4.62 4.54 2tunE1 PHE 152 HB2 -1.15 0.06 -0.12 -0.04 3.15 1.89 2tunE1 PHE 152 HB3 -0.85 -0.08 0.01 -0.04 3.06 2.10 2tunE1 PHE 152 HD2 -0.50 0.17 0.05 -0.04 7.28 6.96 2tunE1 PHE 152 HE2 -0.19 0.12 -0.20 -0.04 7.38 7.07 2tunE1 PHE 152 HZ -0.17 -0.06 -0.20 -0.04 7.32 6.85 2tunE1 GLY 153 H -0.29 0.23 0.24 -0.55 8.43 8.07 2tunE1 GLY 153 HA2 -0.65 0.10 0.52 -0.51 4.01 3.47 2tunE1 GLY 153 HA3 -1.61 0.05 0.52 -0.51 4.01 2.47 2tunE1 ILE 154 H -0.37 0.77 0.46 -0.55 8.25 8.56 2tunE1 ILE 154 HA -0.12 0.53 0.96 -0.75 4.18 4.80 2tunE1 ILE 154 HB 0.13 0.01 0.05 -0.04 1.89 2.04 2tunE1 ILE 154 HG12 -0.16 0.01 -0.15 -0.04 1.49 1.14 2tunE1 ILE 154 HG13 -0.26 -0.08 0.00 -0.04 1.21 0.83 2tunE1 ILE 154 HG23 -0.33 -0.02 -0.15 -0.04 0.93 0.38 2tunE1 ILE 154 HD13 0.14 -0.02 -0.37 -0.04 0.88 0.60 2tunE1 ILE 155 H 0.04 0.38 0.36 -0.55 8.25 8.48 2tunE1 ILE 155 HA -0.08 0.16 0.94 -0.75 4.18 4.44 2tunE1 ILE 155 HB 0.05 0.01 -0.04 -0.04 1.89 1.87 2tunE1 ILE 155 HG12 -0.01 -0.07 0.01 -0.04 1.49 1.37 2tunE1 ILE 155 HG13 -0.08 0.35 -0.04 -0.04 1.21 1.40 2tunE1 ILE 155 HG23 0.06 -0.01 0.03 -0.04 0.93 0.96 2tunE1 ILE 155 HD13 -0.05 -0.00 0.06 -0.04 0.88 0.84 2tunE1 ALA 156 H -0.28 0.50 0.25 -0.55 8.40 8.32 2tunE1 ALA 156 HA -1.15 0.10 0.58 -0.75 4.34 3.12 2tunE1 ALA 156 HB3 -0.40 -0.02 0.13 -0.04 1.41 1.08 2tunE1 LEU 157 H -0.22 0.24 0.16 -0.55 8.37 8.00 2tunE1 LEU 157 HA -0.07 0.18 0.57 -0.75 4.35 4.28 2tunE1 LEU 157 HB2 -0.03 0.03 0.15 -0.04 1.64 1.75 2tunE1 LEU 157 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.62 2tunE1 LEU 157 HG -0.06 0.09 -0.40 -0.04 1.64 1.24 2tunE1 LEU 157 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.72 2tunE1 LEU 157 HD23 -0.02 0.02 0.01 -0.04 0.89 0.85