============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 20 0.840 -5.772 65.575 49.936 -99.200 -91.000 TYR 22 0.840 -9.110 58.660 49.809 -99.200 -91.000 TYR 29 0.840 -5.076 60.351 42.896 -99.200 -91.000 TRP 40 1.040 4.335 62.663 38.256 -99.200 -91.000 TRP6 40 1.020 2.966 64.536 37.833 -99.200 -91.000 TYR 63 0.840 24.896 58.605 41.650 -99.200 -91.000 TYR 65 0.840 18.056 61.415 44.210 -99.200 -91.000 PHE 68 1.000 10.958 49.112 40.421 -99.200 -91.000 TYR 72 0.840 16.482 55.108 39.528 -99.200 -91.000 TRP 106 1.040 22.346 27.056 48.041 -99.200 -91.000 TRP6 106 1.020 23.705 25.234 48.675 -99.200 -91.000 PHE 108 1.000 24.496 34.516 46.903 -99.200 -91.000 PHE 115 1.000 16.753 33.283 46.455 -99.200 -91.000 TYR 144 0.840 10.212 38.131 61.112 -99.200 -91.000 TRP 149 1.040 -1.786 29.122 70.129 -99.200 -91.000 TRP6 149 1.020 -2.573 27.204 71.257 -99.200 -91.000 TYR 158 0.840 2.086 35.046 64.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x3tD1 ARG 2 HA -0.20 -0.07 0.18 -0.75 4.34 3.50 2x3tD1 CYS 3 H -0.13 0.57 0.14 -0.55 8.50 8.53 2x3tD1 CYS 3 HA -0.03 0.18 0.69 -0.75 4.58 4.66 2x3tD1 CYS 3 HB2 -0.01 0.03 -0.25 -0.04 2.97 2.70 2x3tD1 CYS 3 HB3 -0.02 0.04 -0.41 -0.04 2.97 2.53 2x3tD1 GLY 4 H -0.02 0.35 0.15 -0.55 8.43 8.37 2x3tD1 GLY 4 HA2 -0.01 0.11 0.28 -0.51 4.01 3.88 2x3tD1 GLY 4 HA3 -0.02 0.08 0.49 -0.51 4.01 4.06 2x3tD1 GLU 5 H -0.02 0.23 0.18 -0.55 8.60 8.44 2x3tD1 GLU 5 HA -0.02 0.04 0.36 -0.75 4.29 3.91 2x3tD1 GLU 5 HB2 -0.02 0.01 0.17 -0.04 2.09 2.20 2x3tD1 GLU 5 HB3 -0.02 0.07 0.09 -0.04 1.99 2.09 2x3tD1 GLU 5 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.25 2x3tD1 GLU 5 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 2x3tD1 GLN 6 H -0.03 0.20 -0.31 -0.55 8.47 7.77 2x3tD1 GLN 6 HA -0.03 0.09 0.41 -0.75 4.36 4.08 2x3tD1 GLN 6 HB2 -0.08 0.09 0.02 -0.04 2.15 2.13 2x3tD1 GLN 6 HB3 -0.07 0.03 0.11 -0.04 2.02 2.04 2x3tD1 GLN 6 HG2 -0.01 0.10 -0.07 -0.04 2.40 2.39 2x3tD1 GLN 6 HG3 -0.01 -0.03 -0.04 -0.04 2.39 2.26 2x3tD1 GLN 6 HE21 -0.04 0.26 0.10 -0.04 6.97 7.25 2x3tD1 GLN 6 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2x3tD1 GLY 7 H -0.03 0.49 -0.86 -0.55 8.43 7.48 2x3tD1 GLY 7 HA2 -0.03 0.19 0.60 -0.51 4.01 4.26 2x3tD1 GLY 7 HA3 -0.04 0.08 -0.07 -0.51 4.01 3.47 2x3tD1 SER 8 H -0.01 0.23 -0.06 -0.55 8.46 8.07 2x3tD1 SER 8 HA -0.01 0.02 0.28 -0.75 4.49 4.03 2x3tD1 SER 8 HB2 -0.00 0.14 -0.13 -0.04 3.95 3.92 2x3tD1 SER 8 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 2x3tD1 ASN 9 H -0.01 0.42 -0.37 -0.55 8.53 8.03 2x3tD1 ASN 9 HA -0.01 -0.17 0.14 -0.75 4.76 3.97 2x3tD1 ASN 9 HB2 -0.00 0.23 -0.13 -0.04 2.88 2.94 2x3tD1 ASN 9 HB3 -0.00 -0.05 0.16 -0.04 2.79 2.86 2x3tD1 ASN 9 HD21 -0.00 0.00 -0.07 -0.04 7.03 6.91 2x3tD1 ASN 9 HD22 -0.00 0.04 -0.10 -0.04 7.74 7.64 2x3tD1 MET 10 H -0.01 0.19 -0.13 -0.55 8.47 7.97 2x3tD1 MET 10 HA -0.00 0.13 0.53 -0.75 4.52 4.42 2x3tD1 MET 10 HB2 -0.01 0.41 0.17 -0.04 2.15 2.67 2x3tD1 MET 10 HB3 -0.01 -0.10 0.08 -0.04 2.03 1.95 2x3tD1 MET 10 HG2 -0.01 0.09 0.05 -0.04 2.63 2.72 2x3tD1 MET 10 HG3 -0.00 -0.08 0.08 -0.04 2.56 2.51 2x3tD1 MET 10 HE3 -0.01 0.03 -0.03 -0.04 2.10 2.05 2x3tD1 GLU 11 H 0.00 0.23 0.17 -0.55 8.60 8.46 2x3tD1 GLU 11 HA 0.01 0.09 0.93 -0.75 4.29 4.57 2x3tD1 GLU 11 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 2x3tD1 GLU 11 HB3 0.01 0.06 0.00 -0.04 1.99 2.03 2x3tD1 GLU 11 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 2x3tD1 GLU 11 HG3 0.00 0.15 -0.29 -0.04 2.34 2.17 2x3tD1 CYS 12 H 0.01 0.09 0.03 -0.55 8.50 8.08 2x3tD1 CYS 12 HA 0.00 0.12 0.32 -0.75 4.58 4.27 2x3tD1 CYS 12 HB2 0.00 0.12 -0.07 -0.04 2.97 2.99 2x3tD1 CYS 12 HB3 -0.00 0.03 -0.03 -0.04 2.97 2.93 2x3tD1 PRO 13 HA 0.00 0.06 0.51 -0.51 4.44 4.51 2x3tD1 PRO 13 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2x3tD1 PRO 13 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 2x3tD1 PRO 13 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 2x3tD1 PRO 13 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 2x3tD1 PRO 13 HD2 -0.00 0.05 0.19 -0.04 3.68 3.87 2x3tD1 PRO 13 HD3 -0.00 0.21 0.17 -0.04 3.65 3.99 2x3tD1 ASN 14 H -0.00 0.15 0.16 -0.55 8.53 8.29 2x3tD1 ASN 14 HA -0.01 0.04 0.33 -0.75 4.76 4.37 2x3tD1 ASN 14 HB2 -0.01 0.11 -0.13 -0.04 2.88 2.81 2x3tD1 ASN 14 HB3 -0.01 0.02 0.14 -0.04 2.79 2.89 2x3tD1 ASN 14 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 2x3tD1 ASN 14 HD22 -0.01 0.04 -0.15 -0.04 7.74 7.58 2x3tD1 ASN 15 H 0.02 0.14 -0.31 -0.55 8.53 7.84 2x3tD1 ASN 15 HA 0.04 0.01 0.23 -0.75 4.76 4.29 2x3tD1 ASN 15 HB2 0.03 0.17 -0.33 -0.04 2.88 2.71 2x3tD1 ASN 15 HB3 0.07 -0.07 0.11 -0.04 2.79 2.86 2x3tD1 ASN 15 HD21 -0.05 0.04 -0.08 -0.04 7.03 6.89 2x3tD1 ASN 15 HD22 -0.02 0.02 -0.19 -0.04 7.74 7.51 2x3tD1 LEU 16 H 0.00 0.39 -0.54 -0.55 8.37 7.68 2x3tD1 LEU 16 HA -0.01 0.09 0.57 -0.75 4.35 4.25 2x3tD1 LEU 16 HB2 -0.02 -0.07 -0.03 -0.04 1.64 1.48 2x3tD1 LEU 16 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 2x3tD1 LEU 16 HG -0.02 0.16 -0.05 -0.04 1.64 1.69 2x3tD1 LEU 16 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.70 2x3tD1 LEU 16 HD23 -0.03 0.04 -0.01 -0.04 0.89 0.85 2x3tD1 CYS 17 H -0.03 0.40 0.21 -0.55 8.50 8.53 2x3tD1 CYS 17 HA 0.02 0.15 0.63 -0.75 4.58 4.62 2x3tD1 CYS 17 HB2 0.02 -0.19 -0.25 -0.04 2.97 2.51 2x3tD1 CYS 17 HB3 -0.01 0.43 -0.24 -0.04 2.97 3.10 2x3tD1 CYS 18 H 0.03 0.35 0.08 -0.55 8.50 8.41 2x3tD1 CYS 18 HA 0.12 0.35 0.83 -0.75 4.58 5.12 2x3tD1 CYS 18 HB2 0.03 -0.04 -0.09 -0.04 2.97 2.83 2x3tD1 CYS 18 HB3 0.02 -0.23 0.15 -0.04 2.97 2.87 2x3tD1 SER 19 H 0.21 0.42 0.19 -0.55 8.46 8.74 2x3tD1 SER 19 HA -0.01 0.19 0.54 -0.75 4.49 4.46 2x3tD1 SER 19 HB2 -0.02 0.06 0.11 -0.04 3.95 4.05 2x3tD1 SER 19 HB3 0.06 -0.11 0.08 -0.04 3.93 3.92 2x3tD1 GLN 20 H -0.14 0.19 0.09 -0.55 8.47 8.06 2x3tD1 GLN 20 HA -0.14 0.12 0.40 -0.75 4.36 3.99 2x3tD1 TYR 21 H 0.04 0.04 -0.30 -0.55 8.29 7.51 2x3tD1 TYR 21 HA 0.06 0.18 0.50 -0.75 4.56 4.54 2x3tD1 TYR 21 HB2 0.21 -0.02 -0.02 -0.04 3.06 3.19 2x3tD1 TYR 21 HB3 0.19 0.05 0.11 -0.04 2.98 3.29 2x3tD1 TYR 21 HD2 -0.03 0.02 -0.01 -0.04 7.15 7.09 2x3tD1 TYR 21 HE2 -0.06 0.02 -0.02 -0.04 6.85 6.75 2x3tD1 GLY 22 H 0.07 0.45 -0.50 -0.55 8.43 7.90 2x3tD1 GLY 22 HA2 -0.01 0.10 0.28 -0.51 4.01 3.87 2x3tD1 GLY 22 HA3 -0.07 0.03 0.41 -0.51 4.01 3.86 2x3tD1 TYR 23 H 0.27 0.01 -0.12 -0.55 8.29 7.91 2x3tD1 TYR 23 HA 0.08 0.21 0.90 -0.75 4.56 4.99 2x3tD1 TYR 23 HB2 0.19 -0.10 -0.06 -0.04 3.06 3.06 2x3tD1 TYR 23 HB3 0.19 0.10 -0.04 -0.04 2.98 3.18 2x3tD1 TYR 23 HD2 0.09 -0.09 -0.17 -0.04 7.15 6.94 2x3tD1 TYR 23 HE2 0.04 0.00 -0.00 -0.04 6.85 6.85 2x3tD1 CYS 24 H 0.15 0.17 0.09 -0.55 8.50 8.36 2x3tD1 CYS 24 HA 0.06 0.25 0.63 -0.75 4.58 4.77 2x3tD1 CYS 24 HB2 0.02 0.01 0.07 -0.04 2.97 3.03 2x3tD1 CYS 24 HB3 -0.02 0.03 -0.09 -0.04 2.97 2.85 2x3tD1 GLY 25 H -0.17 0.49 0.20 -0.55 8.43 8.40 2x3tD1 GLY 25 HA2 -0.49 0.09 0.41 -0.51 4.01 3.51 2x3tD1 GLY 25 HA3 -1.97 0.01 0.33 -0.51 4.01 1.86 2x3tD1 MET 26 H -0.68 0.28 0.06 -0.55 8.47 7.58 2x3tD1 MET 26 HA -0.03 0.04 0.61 -0.75 4.52 4.38 2x3tD1 MET 26 HB2 -0.08 0.09 -0.36 -0.04 2.15 1.76 2x3tD1 MET 26 HB3 -0.03 -0.01 -0.02 -0.04 2.03 1.93 2x3tD1 MET 26 HG2 0.04 0.01 -0.04 -0.04 2.63 2.60 2x3tD1 MET 26 HG3 0.09 -0.07 -0.01 -0.04 2.56 2.54 2x3tD1 MET 26 HE3 0.09 -0.04 0.09 -0.04 2.10 2.19 2x3tD1 GLY 27 H 0.04 0.19 0.10 -0.55 8.43 8.21 2x3tD1 GLY 27 HA2 0.31 0.11 0.33 -0.51 4.01 4.25 2x3tD1 GLY 27 HA3 0.16 0.26 0.90 -0.51 4.01 4.82 2x3tD1 GLY 28 H 0.19 0.26 0.16 -0.55 8.43 8.49 2x3tD1 GLY 28 HA2 -1.00 0.06 0.38 -0.51 4.01 2.93 2x3tD1 GLY 28 HA3 -0.01 0.15 0.37 -0.51 4.01 4.01 2x3tD1 ASP 29 H -0.04 0.13 -0.37 -0.55 8.40 7.57 2x3tD1 ASP 29 HA -0.17 0.18 0.50 -0.75 4.63 4.39 2x3tD1 ASP 29 HB2 -0.16 0.02 -0.01 -0.04 2.71 2.52 2x3tD1 ASP 29 HB3 -0.31 0.05 0.14 -0.04 2.70 2.53 2x3tD1 TYR 30 H -0.21 0.01 -0.66 -0.55 8.29 6.89 2x3tD1 TYR 30 HA -0.06 0.07 0.45 -0.75 4.56 4.27 2x3tD1 TYR 30 HB2 -0.11 -0.09 -0.35 -0.04 3.06 2.47 2x3tD1 TYR 30 HB3 -0.06 0.08 -0.28 -0.04 2.98 2.68 2x3tD1 TYR 30 HD2 -0.00 0.04 -0.30 -0.04 7.15 6.85 2x3tD1 TYR 30 HE2 0.03 -0.01 -0.23 -0.04 6.85 6.61 2x3tD1 CYS 31 H -0.46 0.40 0.18 -0.55 8.50 8.07 2x3tD1 CYS 31 HA -0.29 0.25 0.82 -0.75 4.58 4.60 2x3tD1 CYS 31 HB2 -1.55 -0.07 -0.07 -0.04 2.97 1.23 2x3tD1 CYS 31 HB3 -0.70 -0.04 0.15 -0.04 2.97 2.35 2x3tD1 GLY 32 H -0.59 0.06 0.08 -0.55 8.43 7.43 2x3tD1 GLY 32 HA2 -0.29 0.05 0.55 -0.51 4.01 3.81 2x3tD1 GLY 32 HA3 -0.30 0.11 0.50 -0.51 4.01 3.82 2x3tD1 LYS 33 H -0.01 0.07 0.14 -0.55 8.42 8.06 2x3tD1 LYS 33 HA -0.00 0.05 0.42 -0.75 4.32 4.04 2x3tD1 LYS 33 HB2 0.03 -0.01 0.15 -0.04 1.87 2.00 2x3tD1 LYS 33 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 2x3tD1 GLY 34 H -0.03 0.16 0.17 -0.55 8.43 8.19 2x3tD1 GLY 34 HA2 -0.06 0.04 0.29 -0.51 4.01 3.77 2x3tD1 GLY 34 HA3 -0.09 0.05 0.51 -0.51 4.01 3.97 2x3tD1 CYS 35 H -0.06 0.18 -0.15 -0.55 8.50 7.92 2x3tD1 CYS 35 HA -0.06 -0.01 0.47 -0.75 4.58 4.23 2x3tD1 CYS 35 HB2 -0.13 -0.03 -0.30 -0.04 2.97 2.47 2x3tD1 CYS 35 HB3 -0.06 -0.04 -0.01 -0.04 2.97 2.83 2x3tD1 GLN 36 H -0.02 0.68 0.34 -0.55 8.47 8.93 2x3tD1 GLN 36 HA -0.02 0.07 0.57 -0.75 4.36 4.23 2x3tD1 GLN 36 HB2 -0.00 -0.06 0.22 -0.04 2.15 2.27 2x3tD1 GLN 36 HB3 -0.01 -0.10 0.06 -0.04 2.02 1.93 2x3tD1 GLN 36 HG2 -0.03 -0.00 -0.05 -0.04 2.40 2.28 2x3tD1 GLN 36 HG3 -0.03 0.16 -0.18 -0.04 2.39 2.30 2x3tD1 GLN 36 HE21 -0.03 -0.16 0.09 -0.04 6.97 6.84 2x3tD1 GLN 36 HE22 -0.03 0.26 0.07 -0.04 7.69 7.95 2x3tD1 ASN 37 H 0.00 0.10 0.21 -0.55 8.53 8.30 2x3tD1 ASN 37 HA 0.00 0.29 0.83 -0.75 4.76 5.13 2x3tD1 ASN 37 HB2 0.01 -0.17 0.20 -0.04 2.88 2.88 2x3tD1 ASN 37 HB3 0.00 0.07 -0.03 -0.04 2.79 2.79 2x3tD1 ASN 37 HD21 0.00 0.28 0.05 -0.04 7.03 7.32 2x3tD1 ASN 37 HD22 0.00 0.00 -0.05 -0.04 7.74 7.66 2x3tD1 GLY 38 H 0.02 0.06 0.10 -0.55 8.43 8.07 2x3tD1 GLY 38 HA2 0.03 0.02 0.21 -0.51 4.01 3.76 2x3tD1 GLY 38 HA3 0.02 0.23 0.47 -0.51 4.01 4.22 2x3tD1 ALA 39 H 0.04 0.42 -0.10 -0.55 8.40 8.21 2x3tD1 ALA 39 HA 0.07 0.10 0.41 -0.75 4.34 4.17 2x3tD1 ALA 39 HB3 0.10 -0.01 0.13 -0.04 1.41 1.59 2x3tD1 CYS 40 H 0.04 0.50 -0.50 -0.55 8.50 7.99 2x3tD1 CYS 40 HA -0.05 -0.05 0.34 -0.75 4.58 4.06 2x3tD1 CYS 40 HB2 0.04 0.03 -0.12 -0.04 2.97 2.88 2x3tD1 CYS 40 HB3 0.02 -0.02 -0.08 -0.04 2.97 2.85 2x3tD1 TRP 41 H -0.03 0.35 0.26 -0.55 7.97 8.01 2x3tD1 TRP 41 HA 0.02 0.04 0.37 -0.75 4.62 4.30 2x3tD1 TRP 41 HB2 0.03 0.08 0.09 -0.04 3.23 3.38 2x3tD1 TRP 41 HB3 0.02 -0.05 0.03 -0.04 3.23 3.20 2x3tD1 TRP 41 HD1 0.03 0.16 -0.03 -0.04 7.22 7.34 2x3tD1 TRP 41 HE1 0.04 -0.02 -0.03 -0.04 10.20 10.14 2x3tD1 TRP 41 HE3 0.03 0.05 -0.03 -0.04 7.59 7.59 2x3tD1 TRP 41 HZ2 0.04 -0.06 -0.04 -0.04 7.44 7.34 2x3tD1 TRP 41 HZ3 0.02 0.01 0.03 -0.04 7.13 7.16 2x3tD1 TRP 41 HH2 0.03 -0.07 0.05 -0.04 7.19 7.16 2x3tD1 THR 42 H 0.16 0.13 -0.34 -0.55 8.28 7.68 2x3tD1 THR 42 HA 0.13 0.12 0.83 -0.75 4.39 4.72 2x3tD1 THR 42 HB 0.08 0.02 0.07 -0.04 4.32 4.45 2x3tD1 THR 42 HG23 0.10 0.02 -0.06 -0.04 1.22 1.24 2x3tD1 SER 43 H 0.11 0.13 0.03 -0.55 8.46 8.19 2x3tD1 SER 43 HA 0.09 0.02 0.31 -0.75 4.49 4.15 2x3tD1 SER 43 HB2 0.24 -0.07 0.09 -0.04 3.95 4.17 2x3tD1 SER 43 HB3 0.18 0.10 0.10 -0.04 3.93 4.28 2x3tD1 LYS 44 H 0.06 0.04 0.20 -0.55 8.42 8.17 2x3tD1 LYS 44 HA 0.05 0.08 0.61 -0.75 4.32 4.31 2x3tD1 LYS 44 HB2 0.01 -0.11 0.14 -0.04 1.87 1.87 2x3tD1 LYS 44 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 2x3tD1 ARG 45 H -0.01 0.05 0.18 -0.55 8.46 8.13 2x3tD1 ARG 45 HA -0.16 0.33 0.67 -0.75 4.34 4.43 2x3tD1 ARG 45 HB2 -0.06 -0.07 0.06 -0.04 1.90 1.78 2x3tD1 ARG 45 HB3 -0.14 0.04 0.09 -0.04 1.80 1.75 2x3tD1 ARG 45 HG2 -0.03 -0.06 0.09 -0.04 1.67 1.62 2x3tD1 ARG 45 HG3 -0.09 -0.01 0.05 -0.04 1.67 1.58 2x3tD1 ARG 45 HD2 -0.22 0.02 -0.18 -0.04 3.22 2.80 2x3tD1 ARG 45 HD3 -0.10 -0.06 -0.02 -0.04 3.22 3.01 2x3tD1 CYS 46 H -0.11 0.45 0.17 -0.55 8.50 8.46 2x3tD1 CYS 46 HA -0.04 0.08 0.27 -0.75 4.58 4.13 2x3tD1 CYS 46 HB2 -0.02 0.01 -0.11 -0.04 2.97 2.81 2x3tD1 CYS 46 HB3 -0.02 0.16 -0.55 -0.04 2.97 2.52 2x3tD1 GLY 47 H -0.02 0.73 0.11 -0.55 8.43 8.70 2x3tD1 GLY 47 HA2 -0.02 0.15 0.31 -0.51 4.01 3.94 2x3tD1 GLY 47 HA3 -0.02 0.05 0.35 -0.51 4.01 3.87 2x3tD1 SER 48 H -0.01 0.22 0.19 -0.55 8.46 8.31 2x3tD1 SER 48 HA -0.01 0.03 0.37 -0.75 4.49 4.13 2x3tD1 SER 48 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 2x3tD1 SER 48 HB3 -0.00 0.02 0.15 -0.04 3.93 4.05 2x3tD1 GLN 49 H -0.03 0.18 -0.18 -0.55 8.47 7.90 2x3tD1 GLN 49 HA -0.02 0.07 0.48 -0.75 4.36 4.13 2x3tD1 GLN 49 HB2 -0.09 0.13 0.04 -0.04 2.15 2.19 2x3tD1 GLN 49 HB3 -0.07 -0.01 0.13 -0.04 2.02 2.03 2x3tD1 GLN 49 HG2 -0.01 0.09 -0.06 -0.04 2.40 2.37 2x3tD1 GLN 49 HG3 -0.00 -0.04 -0.03 -0.04 2.39 2.27 2x3tD1 GLN 49 HE21 0.07 0.32 0.04 -0.04 6.97 7.36 2x3tD1 GLN 49 HE22 0.09 -0.03 0.01 -0.04 7.69 7.73 2x3tD1 ALA 50 H -0.03 0.39 -0.81 -0.55 8.40 7.40 2x3tD1 ALA 50 HA -0.03 0.17 0.72 -0.75 4.34 4.45 2x3tD1 ALA 50 HB3 -0.05 -0.02 -0.18 -0.04 1.41 1.12 2x3tD1 GLY 51 H -0.02 0.27 -0.08 -0.55 8.43 8.05 2x3tD1 GLY 51 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2x3tD1 GLY 51 HA3 -0.01 0.03 0.29 -0.51 4.01 3.80 2x3tD1 GLY 52 H -0.02 0.36 -0.43 -0.55 8.43 7.80 2x3tD1 GLY 52 HA2 -0.01 -0.08 0.12 -0.51 4.01 3.52 2x3tD1 GLY 52 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 2x3tD1 ALA 53 H -0.02 0.60 -0.33 -0.55 8.40 8.11 2x3tD1 ALA 53 HA -0.01 -0.00 0.42 -0.75 4.34 3.99 2x3tD1 ALA 53 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 2x3tD1 THR 54 H -0.01 0.10 0.19 -0.55 8.28 8.01 2x3tD1 THR 54 HA -0.02 0.19 0.95 -0.75 4.39 4.76 2x3tD1 THR 54 HB -0.01 -0.05 0.13 -0.04 4.32 4.35 2x3tD1 THR 54 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2x3tD1 CYS 55 H -0.02 0.14 0.06 -0.55 8.50 8.14 2x3tD1 CYS 55 HA -0.03 0.17 0.70 -0.75 4.58 4.66 2x3tD1 CYS 55 HB2 -0.06 0.10 -0.10 -0.04 2.97 2.87 2x3tD1 CYS 55 HB3 -0.09 0.02 -0.13 -0.04 2.97 2.73 2x3tD1 THR 56 H -0.02 0.18 0.16 -0.55 8.28 8.05 2x3tD1 THR 56 HA -0.00 0.12 0.59 -0.75 4.39 4.34 2x3tD1 THR 56 HB 0.00 -0.06 0.16 -0.04 4.32 4.38 2x3tD1 THR 56 HG23 -0.01 0.04 0.05 -0.04 1.22 1.27 2x3tD1 ASN 57 H 0.01 0.18 0.15 -0.55 8.53 8.33 2x3tD1 ASN 57 HA 0.04 0.05 0.33 -0.75 4.76 4.42 2x3tD1 ASN 57 HB2 0.05 0.17 -0.04 -0.04 2.88 3.01 2x3tD1 ASN 57 HB3 0.09 0.00 0.13 -0.04 2.79 2.97 2x3tD1 ASN 57 HD21 0.03 -0.04 0.05 -0.04 7.03 7.02 2x3tD1 ASN 57 HD22 0.04 0.07 0.03 -0.04 7.74 7.84 2x3tD1 ASN 58 H 0.02 0.09 -0.57 -0.55 8.53 7.53 2x3tD1 ASN 58 HA 0.02 0.03 0.24 -0.75 4.76 4.30 2x3tD1 ASN 58 HB2 0.09 0.15 -0.29 -0.04 2.88 2.79 2x3tD1 ASN 58 HB3 0.11 -0.01 0.23 -0.04 2.79 3.08 2x3tD1 ASN 58 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 2x3tD1 ASN 58 HD22 0.04 -0.00 -0.09 -0.04 7.74 7.64 2x3tD1 GLN 59 H -0.08 0.32 -0.35 -0.55 8.47 7.82 2x3tD1 GLN 59 HA -0.88 0.09 0.35 -0.75 4.36 3.17 2x3tD1 GLN 59 HB2 -0.25 -0.05 -0.07 -0.04 2.15 1.74 2x3tD1 GLN 59 HB3 -0.68 -0.07 0.11 -0.04 2.02 1.34 2x3tD1 GLN 59 HG2 -0.35 -0.02 -0.15 -0.04 2.40 1.84 2x3tD1 GLN 59 HG3 -0.09 0.15 -0.08 -0.04 2.39 2.32 2x3tD1 GLN 59 HE21 -0.03 0.09 -0.07 -0.04 6.97 6.92 2x3tD1 GLN 59 HE22 -0.03 0.03 -0.19 -0.04 7.69 7.46 2x3tD1 CYS 60 H -0.57 0.70 0.32 -0.55 8.50 8.39 2x3tD1 CYS 60 HA -0.06 0.17 0.95 -0.75 4.58 4.89 2x3tD1 CYS 60 HB2 -0.05 0.03 -0.04 -0.04 2.97 2.86 2x3tD1 CYS 60 HB3 0.05 0.24 -0.51 -0.04 2.97 2.70 2x3tD1 CYS 61 H -0.01 0.60 0.07 -0.55 8.50 8.61 2x3tD1 CYS 61 HA 0.06 0.16 0.57 -0.75 4.58 4.62 2x3tD1 CYS 61 HB2 -0.01 -0.14 -0.11 -0.04 2.97 2.67 2x3tD1 CYS 61 HB3 -0.00 0.25 0.05 -0.04 2.97 3.23 2x3tD1 SER 62 H 0.18 0.79 0.27 -0.55 8.46 9.16 2x3tD1 SER 62 HA -0.06 0.24 0.37 -0.75 4.49 4.29 2x3tD1 SER 62 HB2 -0.29 0.05 0.20 -0.04 3.95 3.87 2x3tD1 SER 62 HB3 -0.17 0.13 0.15 -0.04 3.93 4.00 2x3tD1 GLN 63 H -0.30 0.22 0.18 -0.55 8.47 8.02 2x3tD1 GLN 63 HA -0.10 0.09 0.56 -0.75 4.36 4.16 2x3tD1 GLN 63 HB2 -0.16 -0.09 0.19 -0.04 2.15 2.05 2x3tD1 GLN 63 HB3 -0.18 0.23 0.35 -0.04 2.02 2.38 2x3tD1 GLN 63 HG2 -0.57 0.04 0.12 -0.04 2.40 1.95 2x3tD1 GLN 63 HG3 -1.58 -0.05 -0.08 -0.04 2.39 0.64 2x3tD1 GLN 63 HE21 -0.09 -0.09 -0.06 -0.04 6.97 6.70 2x3tD1 GLN 63 HE22 -0.26 0.08 -0.02 -0.04 7.69 7.45 2x3tD1 TYR 64 H -0.16 0.00 -0.61 -0.55 8.29 6.98 2x3tD1 TYR 64 HA 0.03 0.21 0.82 -0.75 4.56 4.87 2x3tD1 TYR 64 HB2 0.23 -0.01 -0.02 -0.04 3.06 3.22 2x3tD1 TYR 64 HB3 0.16 0.03 0.12 -0.04 2.98 3.25 2x3tD1 TYR 64 HD2 0.01 0.09 -0.14 -0.04 7.15 7.07 2x3tD1 TYR 64 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.75 2x3tD1 GLY 65 H 0.03 0.57 -0.30 -0.55 8.43 8.17 2x3tD1 GLY 65 HA2 -0.03 0.05 0.09 -0.51 4.01 3.60 2x3tD1 GLY 65 HA3 -0.11 0.03 0.33 -0.51 4.01 3.76 2x3tD1 TYR 66 H 0.17 0.02 -0.15 -0.55 8.29 7.77 2x3tD1 TYR 66 HA 0.08 0.32 0.86 -0.75 4.56 5.07 2x3tD1 TYR 66 HB2 0.15 -0.13 -0.05 -0.04 3.06 2.99 2x3tD1 TYR 66 HB3 0.24 0.09 -0.07 -0.04 2.98 3.19 2x3tD1 TYR 66 HD2 0.12 -0.03 -0.18 -0.04 7.15 7.02 2x3tD1 TYR 66 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.81 2x3tD1 CYS 67 H 0.16 0.47 0.10 -0.55 8.50 8.68 2x3tD1 CYS 67 HA 0.02 0.28 0.59 -0.75 4.58 4.71 2x3tD1 CYS 67 HB2 -0.02 -0.06 0.06 -0.04 2.97 2.91 2x3tD1 CYS 67 HB3 -0.11 -0.07 -0.05 -0.04 2.97 2.70 2x3tD1 GLY 68 H -0.34 0.36 0.28 -0.55 8.43 8.18 2x3tD1 GLY 68 HA2 -0.51 0.01 0.23 -0.51 4.01 3.24 2x3tD1 GLY 68 HA3 -1.23 0.14 0.64 -0.51 4.01 3.04 2x3tD1 PHE 69 H -0.36 0.23 0.17 -0.55 8.34 7.83 2x3tD1 PHE 69 HA -0.02 0.19 0.84 -0.75 4.62 4.87 2x3tD1 PHE 69 HB2 -0.06 0.01 0.01 -0.04 3.15 3.07 2x3tD1 PHE 69 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.03 2x3tD1 PHE 69 HD2 -0.03 -0.02 -0.03 -0.04 7.28 7.16 2x3tD1 PHE 69 HE2 -0.02 0.07 -0.07 -0.04 7.38 7.32 2x3tD1 PHE 69 HZ -0.02 0.17 -0.24 -0.04 7.32 7.19 2x3tD1 GLY 70 H 0.26 0.16 0.09 -0.55 8.43 8.39 2x3tD1 GLY 70 HA2 0.13 0.07 0.37 -0.51 4.01 4.06 2x3tD1 GLY 70 HA3 0.19 0.23 0.79 -0.51 4.01 4.70 2x3tD1 ALA 71 H 0.08 0.22 0.14 -0.55 8.40 8.30 2x3tD1 ALA 71 HA 0.06 0.06 0.33 -0.75 4.34 4.04 2x3tD1 ALA 71 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2x3tD1 GLU 72 H 0.07 0.09 -0.31 -0.55 8.60 7.90 2x3tD1 GLU 72 HA -0.09 0.09 0.31 -0.75 4.29 3.84 2x3tD1 GLU 72 HB2 -0.01 0.03 -0.05 -0.04 2.09 2.01 2x3tD1 GLU 72 HB3 -0.31 0.06 0.03 -0.04 1.99 1.72 2x3tD1 GLU 72 HG2 -0.04 0.05 0.00 -0.04 2.34 2.31 2x3tD1 GLU 72 HG3 -0.04 0.02 -0.00 -0.04 2.34 2.27 2x3tD1 TYR 73 H 0.14 0.40 -0.77 -0.55 8.29 7.52 2x3tD1 TYR 73 HA -0.03 0.17 0.83 -0.75 4.56 4.78 2x3tD1 TYR 73 HB2 0.01 -0.08 -0.46 -0.04 3.06 2.49 2x3tD1 TYR 73 HB3 -0.05 0.13 -0.36 -0.04 2.98 2.66 2x3tD1 TYR 73 HD2 0.01 0.10 -0.28 -0.04 7.15 6.95 2x3tD1 TYR 73 HE2 0.05 -0.03 -0.26 -0.04 6.85 6.58 2x3tD1 CYS 74 H 0.14 0.38 0.03 -0.55 8.50 8.49 2x3tD1 CYS 74 HA 0.05 0.22 0.67 -0.75 4.58 4.76 2x3tD1 CYS 74 HB2 0.10 -0.07 -0.06 -0.04 2.97 2.89 2x3tD1 CYS 74 HB3 0.07 0.01 0.05 -0.04 2.97 3.07 2x3tD1 GLY 75 H 0.02 0.23 -0.25 -0.55 8.43 7.88 2x3tD1 GLY 75 HA2 0.01 0.01 0.52 -0.51 4.01 4.05 2x3tD1 GLY 75 HA3 -0.00 0.11 0.38 -0.51 4.01 3.99 2x3tD1 ALA 76 H -0.01 0.06 0.09 -0.55 8.40 8.00 2x3tD1 ALA 76 HA -0.01 -0.02 0.37 -0.75 4.34 3.92 2x3tD1 ALA 76 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2x3tD1 GLY 77 H -0.02 0.09 0.17 -0.55 8.43 8.12 2x3tD1 GLY 77 HA2 -0.03 0.02 0.30 -0.51 4.01 3.78 2x3tD1 GLY 77 HA3 -0.08 0.04 0.46 -0.51 4.01 3.93 2x3tD1 CYS 78 H -0.02 0.05 -0.07 -0.55 8.50 7.91 2x3tD1 CYS 78 HA -0.03 0.19 0.61 -0.75 4.58 4.60 2x3tD1 CYS 78 HB2 -0.00 0.17 -0.21 -0.04 2.97 2.89 2x3tD1 CYS 78 HB3 0.01 -0.15 0.08 -0.04 2.97 2.86 2x3tD1 GLN 79 H -0.02 0.57 0.11 -0.55 8.47 8.58 2x3tD1 GLN 79 HA -0.01 0.09 0.82 -0.75 4.36 4.51 2x3tD1 GLN 79 HB2 -0.01 -0.09 0.15 -0.04 2.15 2.16 2x3tD1 GLN 79 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.95 2x3tD1 GLN 79 HG2 -0.03 0.15 -0.04 -0.04 2.40 2.45 2x3tD1 GLN 79 HG3 -0.01 0.02 0.13 -0.04 2.39 2.48 2x3tD1 GLN 79 HE21 0.00 -0.09 -0.04 -0.04 6.97 6.80 2x3tD1 GLN 79 HE22 -0.01 0.36 0.08 -0.04 7.69 8.08 2x3tD1 GLY 80 H 0.00 0.22 -0.08 -0.55 8.43 8.03 2x3tD1 GLY 80 HA2 0.00 -0.01 0.43 -0.51 4.01 3.92 2x3tD1 GLY 80 HA3 -0.01 0.14 0.81 -0.51 4.01 4.44 2x3tD1 GLY 81 H -0.00 0.08 0.17 -0.55 8.43 8.13 2x3tD1 GLY 81 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 2x3tD1 GLY 81 HA3 -0.01 0.20 0.89 -0.51 4.01 4.58 2x3tD1 PRO 82 HA 0.02 0.09 0.47 -0.51 4.44 4.51 2x3tD1 PRO 82 HB2 0.11 -0.05 0.16 -0.04 2.28 2.46 2x3tD1 PRO 82 HB3 0.05 -0.02 0.12 -0.04 2.02 2.13 2x3tD1 PRO 82 HG2 0.20 0.10 0.12 -0.04 2.03 2.40 2x3tD1 PRO 82 HG3 0.07 -0.05 0.07 -0.04 2.03 2.08 2x3tD1 PRO 82 HD2 0.04 0.00 -0.18 -0.04 3.68 3.50 2x3tD1 PRO 82 HD3 0.02 0.17 -0.02 -0.04 3.65 3.78 2x3tD1 CYS 83 H 0.02 0.49 -0.55 -0.55 8.50 7.92 2x3tD1 CYS 83 HA 0.04 -0.04 0.30 -0.75 4.58 4.13 2x3tD1 CYS 83 HB2 0.03 0.08 -0.01 -0.04 2.97 3.02 2x3tD1 CYS 83 HB3 0.02 -0.09 0.05 -0.04 2.97 2.91 2x3tD1 ARG 84 H 0.03 0.76 0.33 -0.55 8.46 9.03 2x3tD1 ARG 84 HA 0.03 0.09 0.44 -0.75 4.34 4.14 2x3tD1 ARG 84 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 2x3tD1 ARG 84 HB3 0.02 -0.07 0.03 -0.04 1.80 1.73 2x3tD1 ARG 84 HG2 0.04 0.01 -0.02 -0.04 1.67 1.65 2x3tD1 ARG 84 HG3 0.05 0.06 -0.09 -0.04 1.67 1.64 2x3tD1 ARG 84 HD2 0.03 -0.05 -0.15 -0.04 3.22 3.01 2x3tD1 ARG 84 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.16 2x3tD1 ALA 85 H 0.02 0.05 -0.11 -0.55 8.40 7.82 2x3tD1 ALA 85 HA 0.02 0.01 0.55 -0.75 4.34 4.17 2x3tD1 ALA 85 HB3 0.03 -0.00 0.03 -0.04 1.41 1.42 2x3tD1 ASP 86 H 0.02 0.04 0.13 -0.55 8.40 8.04 2x3tD1 ASP 86 HA 0.05 0.08 0.40 -0.75 4.63 4.41 2x3tD1 ASP 86 HB2 0.05 -0.05 0.11 -0.04 2.71 2.77 2x3tD1 ASP 86 HB3 0.03 0.02 -0.09 -0.04 2.70 2.62 2x3tD1 ILE 87 H 0.21 0.15 0.14 -0.55 8.25 8.21 2x3tD1 ILE 87 HA 0.13 0.17 0.95 -0.75 4.18 4.67 2x3tD1 ILE 87 HB 0.09 -0.11 0.18 -0.04 1.89 2.02 2x3tD1 ILE 87 HG12 0.06 0.06 -0.15 -0.04 1.49 1.41 2x3tD1 ILE 87 HG13 0.06 0.12 -0.02 -0.04 1.21 1.33 2x3tD1 ILE 87 HG23 0.04 0.01 -0.08 -0.04 0.93 0.87 2x3tD1 ILE 87 HD13 0.02 -0.03 0.05 -0.04 0.88 0.88 2x3tD1 LYS 88 H 0.08 0.15 0.11 -0.55 8.42 8.21 2x3tD1 LYS 88 HA -0.27 0.34 0.78 -0.75 4.32 4.41 2x3tD1 LYS 88 HB2 -0.06 -0.03 0.02 -0.04 1.87 1.75 2x3tD1 LYS 88 HB3 -0.23 0.05 0.03 -0.04 1.79 1.59 2x3tD1 LYS 88 HG2 -0.24 -0.06 -0.13 -0.04 1.46 0.99 2x3tD1 LYS 88 HG3 0.05 -0.02 0.00 -0.04 1.46 1.45 2x3tD1 LYS 88 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 2x3tD1 LYS 88 HD3 -0.10 0.05 0.02 -0.04 1.68 1.61 2x3tD1 LYS 88 HE2 -0.42 0.01 0.07 -0.04 2.99 2.62 2x3tD1 LYS 88 HE3 -1.56 0.01 -0.05 -0.04 2.99 1.36 2x3tD1 CYS 89 H -0.14 0.53 0.14 -0.55 8.50 8.49 2x3tD1 CYS 89 HA -0.03 0.14 0.45 -0.75 4.58 4.39 2x3tD1 CYS 89 HB2 -0.00 0.08 -0.11 -0.04 2.97 2.90 2x3tD1 CYS 89 HB3 0.01 0.09 -0.45 -0.04 2.97 2.58 2x3tD1 GLY 90 H -0.02 0.92 -0.02 -0.55 8.43 8.76 2x3tD1 GLY 90 HA2 -0.02 0.15 0.15 -0.51 4.01 3.78 2x3tD1 GLY 90 HA3 -0.02 0.04 0.36 -0.51 4.01 3.87 2x3tD1 SER 91 H -0.03 0.24 0.19 -0.55 8.46 8.31 2x3tD1 SER 91 HA -0.02 0.01 0.39 -0.75 4.49 4.12 2x3tD1 SER 91 HB2 -0.02 0.03 0.16 -0.04 3.95 4.07 2x3tD1 SER 91 HB3 -0.03 0.06 0.15 -0.04 3.93 4.08 2x3tD1 GLN 92 H -0.05 0.29 -0.26 -0.55 8.47 7.90 2x3tD1 GLN 92 HA -0.03 0.13 0.50 -0.75 4.36 4.21 2x3tD1 ALA 93 H -0.03 0.28 -0.70 -0.55 8.40 7.41 2x3tD1 ALA 93 HA -0.02 0.17 0.59 -0.75 4.34 4.33 2x3tD1 ALA 93 HB3 -0.03 -0.02 -0.33 -0.04 1.41 0.99 2x3tD1 GLY 94 H -0.02 0.20 -0.02 -0.55 8.43 8.04 2x3tD1 GLY 94 HA2 -0.01 0.05 0.32 -0.51 4.01 3.85 2x3tD1 GLY 94 HA3 -0.01 0.11 0.44 -0.51 4.01 4.04 2x3tD1 GLY 95 H -0.02 0.32 -0.04 -0.55 8.43 8.14 2x3tD1 GLY 95 HA2 -0.02 -0.05 0.23 -0.51 4.01 3.66 2x3tD1 GLY 95 HA3 -0.02 0.09 0.37 -0.51 4.01 3.94 2x3tD1 LYS 96 H -0.02 0.21 -1.22 -0.55 8.42 6.83 2x3tD1 LYS 96 HA -0.02 -0.01 0.26 -0.75 4.32 3.80 2x3tD1 LYS 96 HB2 -0.02 0.36 -0.03 -0.04 1.87 2.14 2x3tD1 LYS 96 HB3 -0.01 -0.12 -0.05 -0.04 1.79 1.57 2x3tD1 LYS 96 HG2 -0.01 0.01 0.00 -0.04 1.46 1.43 2x3tD1 LYS 96 HG3 -0.01 0.07 0.01 -0.04 1.46 1.49 2x3tD1 LYS 96 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.63 2x3tD1 LYS 96 HD3 -0.01 0.13 0.07 -0.04 1.68 1.83 2x3tD1 LYS 96 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2x3tD1 LYS 96 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.94 2x3tD1 LEU 97 H -0.02 0.10 0.16 -0.55 8.37 8.07 2x3tD1 LEU 97 HA -0.02 0.08 0.83 -0.75 4.35 4.48 2x3tD1 LEU 97 HB2 -0.03 -0.01 0.13 -0.04 1.64 1.68 2x3tD1 LEU 97 HB3 -0.03 0.10 0.03 -0.04 1.64 1.69 2x3tD1 LEU 97 HG -0.05 -0.07 0.11 -0.04 1.64 1.58 2x3tD1 LEU 97 HD13 -0.04 0.03 -0.03 -0.04 0.93 0.85 2x3tD1 LEU 97 HD23 -0.09 -0.03 0.07 -0.04 0.89 0.80 2x3tD1 CYS 98 H 0.00 0.08 0.08 -0.55 8.50 8.11 2x3tD1 CYS 98 HA 0.01 0.16 0.48 -0.75 4.58 4.47 2x3tD1 CYS 98 HB2 0.02 0.17 0.02 -0.04 2.97 3.13 2x3tD1 CYS 98 HB3 0.01 0.01 -0.01 -0.04 2.97 2.94 2x3tD1 PRO 99 HA -0.00 0.08 0.52 -0.51 4.44 4.52 2x3tD1 PRO 99 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2x3tD1 PRO 99 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 2x3tD1 PRO 99 HG2 0.00 0.03 0.13 -0.04 2.03 2.16 2x3tD1 PRO 99 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 2x3tD1 PRO 99 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 2x3tD1 PRO 99 HD3 0.01 0.21 0.23 -0.04 3.65 4.05 2x3tD1 ASN 100 H 0.00 0.16 0.15 -0.55 8.53 8.30 2x3tD1 ASN 100 HA 0.01 0.04 0.34 -0.75 4.76 4.40 2x3tD1 ASN 100 HB2 0.01 0.08 -0.21 -0.04 2.88 2.72 2x3tD1 ASN 100 HB3 0.01 0.02 0.15 -0.04 2.79 2.93 2x3tD1 ASN 100 HD21 0.00 0.14 0.04 -0.04 7.03 7.16 2x3tD1 ASN 100 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2x3tD1 ASN 101 H 0.02 0.15 -0.27 -0.55 8.53 7.89 2x3tD1 ASN 101 HA 0.07 0.01 0.22 -0.75 4.76 4.30 2x3tD1 ASN 101 HB2 0.05 0.17 -0.27 -0.04 2.88 2.79 2x3tD1 ASN 101 HB3 0.11 -0.06 0.08 -0.04 2.79 2.88 2x3tD1 ASN 101 HD21 0.06 0.04 -0.08 -0.04 7.03 7.00 2x3tD1 ASN 101 HD22 0.04 0.03 -0.30 -0.04 7.74 7.47 2x3tD1 LEU 102 H 0.01 0.41 -0.60 -0.55 8.37 7.64 2x3tD1 LEU 102 HA 0.00 0.05 0.53 -0.75 4.35 4.17 2x3tD1 LEU 102 HB2 -0.01 0.10 -0.00 -0.04 1.64 1.69 2x3tD1 LEU 102 HB3 -0.04 -0.18 -0.03 -0.04 1.64 1.35 2x3tD1 LEU 102 HG -0.06 -0.05 -0.13 -0.04 1.64 1.35 2x3tD1 LEU 102 HD13 -0.01 0.08 -0.09 -0.04 0.93 0.87 2x3tD1 LEU 102 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.65 2x3tD1 CYS 103 H 0.03 0.27 0.29 -0.55 8.50 8.54 2x3tD1 CYS 103 HA 0.07 0.28 0.68 -0.75 4.58 4.86 2x3tD1 CYS 103 HB2 0.16 -0.09 -0.24 -0.04 2.97 2.76 2x3tD1 CYS 103 HB3 0.10 0.20 -0.12 -0.04 2.97 3.11 2x3tD1 CYS 104 H 0.07 0.23 0.15 -0.55 8.50 8.40 2x3tD1 CYS 104 HA 0.15 0.20 0.63 -0.75 4.58 4.81 2x3tD1 CYS 104 HB2 0.04 -0.03 -0.06 -0.04 2.97 2.88 2x3tD1 CYS 104 HB3 0.03 -0.14 0.13 -0.04 2.97 2.96 2x3tD1 SER 105 H 0.33 0.69 0.21 -0.55 8.46 9.14 2x3tD1 SER 105 HA 0.04 0.25 0.33 -0.75 4.49 4.36 2x3tD1 SER 105 HB2 -0.07 0.04 0.18 -0.04 3.95 4.06 2x3tD1 SER 105 HB3 0.06 0.09 0.11 -0.04 3.93 4.16 2x3tD1 GLN 106 H -0.28 0.23 0.07 -0.55 8.47 7.94 2x3tD1 GLN 106 HA -0.21 0.22 0.54 -0.75 4.36 4.16 2x3tD1 GLN 106 HB2 -0.58 -0.02 0.10 -0.04 2.15 1.61 2x3tD1 GLN 106 HB3 -0.38 0.07 0.16 -0.04 2.02 1.83 2x3tD1 GLN 106 HG2 -0.75 0.04 0.11 -0.04 2.40 1.75 2x3tD1 GLN 106 HG3 -2.20 -0.04 -0.07 -0.04 2.39 0.04 2x3tD1 GLN 106 HE21 -0.22 -0.04 -0.01 -0.04 6.97 6.65 2x3tD1 GLN 106 HE22 -0.33 0.03 0.02 -0.04 7.69 7.37 2x3tD1 TRP 107 H -0.19 0.05 -0.20 -0.55 7.97 7.08 2x3tD1 TRP 107 HA 0.03 0.16 0.50 -0.75 4.62 4.56 2x3tD1 TRP 107 HB2 0.20 -0.02 -0.05 -0.04 3.23 3.32 2x3tD1 TRP 107 HB3 0.16 0.03 0.09 -0.04 3.23 3.47 2x3tD1 TRP 107 HD1 -0.07 0.01 -0.01 -0.04 7.22 7.12 2x3tD1 TRP 107 HE1 -0.05 0.01 -0.00 -0.04 10.20 10.12 2x3tD1 TRP 107 HE3 0.03 0.05 -0.03 -0.04 7.59 7.59 2x3tD1 TRP 107 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.36 2x3tD1 TRP 107 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.08 2x3tD1 TRP 107 HH2 -0.00 -0.00 -0.02 -0.04 7.19 7.12 2x3tD1 GLY 108 H 0.07 0.27 -0.69 -0.55 8.43 7.52 2x3tD1 GLY 108 HA2 -0.05 0.10 0.17 -0.51 4.01 3.72 2x3tD1 GLY 108 HA3 -0.16 0.08 0.43 -0.51 4.01 3.85 2x3tD1 PHE 109 H 0.29 0.01 -0.05 -0.55 8.34 8.04 2x3tD1 PHE 109 HA 0.14 0.35 1.02 -0.75 4.62 5.37 2x3tD1 PHE 109 HB2 0.35 -0.11 -0.05 -0.04 3.15 3.30 2x3tD1 PHE 109 HB3 0.31 0.11 -0.02 -0.04 3.06 3.42 2x3tD1 PHE 109 HD2 0.16 -0.06 -0.37 -0.04 7.28 6.96 2x3tD1 PHE 109 HE2 0.07 -0.00 -0.15 -0.04 7.38 7.26 2x3tD1 PHE 109 HZ 0.05 -0.02 -0.07 -0.04 7.32 7.24 2x3tD1 CYS 110 H 0.21 0.60 0.22 -0.55 8.50 8.98 2x3tD1 CYS 110 HA 0.10 0.20 0.47 -0.75 4.58 4.60 2x3tD1 CYS 110 HB2 0.03 0.01 0.06 -0.04 2.97 3.03 2x3tD1 CYS 110 HB3 -0.02 -0.05 -0.00 -0.04 2.97 2.85 2x3tD1 GLY 111 H -0.15 0.23 0.14 -0.55 8.43 8.11 2x3tD1 GLY 111 HA2 -0.46 0.03 0.28 -0.51 4.01 3.35 2x3tD1 GLY 111 HA3 -1.77 0.12 0.61 -0.51 4.01 2.46 2x3tD1 LEU 112 H -0.26 0.27 0.19 -0.55 8.37 8.02 2x3tD1 LEU 112 HA 0.04 0.13 0.87 -0.75 4.35 4.63 2x3tD1 LEU 112 HB2 -0.03 0.01 0.10 -0.04 1.64 1.68 2x3tD1 LEU 112 HB3 0.01 -0.00 0.02 -0.04 1.64 1.63 2x3tD1 LEU 112 HG -0.04 -0.03 -0.24 -0.04 1.64 1.29 2x3tD1 LEU 112 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 2x3tD1 LEU 112 HD23 0.01 0.04 0.15 -0.04 0.89 1.05 2x3tD1 GLY 113 H 0.11 0.18 0.09 -0.55 8.43 8.27 2x3tD1 GLY 113 HA2 0.08 0.09 0.39 -0.51 4.01 4.06 2x3tD1 GLY 113 HA3 0.16 0.24 0.80 -0.51 4.01 4.70 2x3tD1 SER 114 H 0.06 0.25 0.16 -0.55 8.46 8.39 2x3tD1 SER 114 HA 0.05 0.03 0.33 -0.75 4.49 4.15 2x3tD1 SER 114 HB2 0.02 0.04 0.08 -0.04 3.95 4.06 2x3tD1 SER 114 HB3 0.03 0.06 0.16 -0.04 3.93 4.14 2x3tD1 GLU 115 H 0.06 0.08 -0.35 -0.55 8.60 7.84 2x3tD1 GLU 115 HA -0.03 0.09 0.36 -0.75 4.29 3.95 2x3tD1 GLU 115 HB2 -0.09 -0.01 -0.05 -0.04 2.09 1.90 2x3tD1 GLU 115 HB3 -0.29 0.05 -0.06 -0.04 1.99 1.65 2x3tD1 GLU 115 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.31 2x3tD1 GLU 115 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 2x3tD1 PHE 116 H 0.23 0.35 -0.31 -0.55 8.34 8.05 2x3tD1 PHE 116 HA 0.07 0.09 0.56 -0.75 4.62 4.58 2x3tD1 PHE 116 HB2 0.05 -0.10 -0.36 -0.04 3.15 2.70 2x3tD1 PHE 116 HB3 0.06 0.25 -0.23 -0.04 3.06 3.10 2x3tD1 PHE 116 HD2 0.09 0.07 -0.22 -0.04 7.28 7.18 2x3tD1 PHE 116 HE2 0.12 -0.04 -0.16 -0.04 7.38 7.26 2x3tD1 PHE 116 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.24 2x3tD1 CYS 117 H 0.13 0.31 -0.06 -0.55 8.50 8.32 2x3tD1 CYS 117 HA 0.07 0.23 0.77 -0.75 4.58 4.90 2x3tD1 CYS 117 HB2 0.06 -0.06 -0.08 -0.04 2.97 2.85 2x3tD1 CYS 117 HB3 0.04 -0.06 0.09 -0.04 2.97 3.00 2x3tD1 GLY 118 H 0.04 0.42 0.00 -0.55 8.43 8.34 2x3tD1 GLY 118 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 2x3tD1 GLY 118 HA3 0.01 0.09 0.41 -0.51 4.01 4.00 2x3tD1 GLY 119 H -0.01 0.07 0.12 -0.55 8.43 8.06 2x3tD1 GLY 119 HA2 -0.03 -0.00 0.38 -0.51 4.01 3.84 2x3tD1 GLY 119 HA3 -0.04 0.03 0.34 -0.51 4.01 3.84 2x3tD1 GLY 120 H -0.06 0.13 0.17 -0.55 8.43 8.13 2x3tD1 GLY 120 HA2 -0.11 0.01 0.33 -0.51 4.01 3.73 2x3tD1 GLY 120 HA3 -0.19 0.08 0.69 -0.51 4.01 4.08 2x3tD1 CYS 121 H -0.04 0.45 -0.19 -0.55 8.50 8.17 2x3tD1 CYS 121 HA -0.02 0.06 0.31 -0.75 4.58 4.17 2x3tD1 CYS 121 HB2 0.01 0.03 -0.20 -0.04 2.97 2.78 2x3tD1 CYS 121 HB3 0.00 -0.11 0.05 -0.04 2.97 2.87 2x3tD1 GLN 122 H 0.00 0.79 0.37 -0.55 8.47 9.08 2x3tD1 GLN 122 HA -0.02 0.14 0.75 -0.75 4.36 4.48 2x3tD1 GLN 122 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.22 2x3tD1 GLN 122 HB3 -0.02 -0.12 0.08 -0.04 2.02 1.92 2x3tD1 GLN 122 HG2 -0.05 -0.02 0.02 -0.04 2.40 2.31 2x3tD1 GLN 122 HG3 -0.06 0.17 -0.05 -0.04 2.39 2.42 2x3tD1 GLN 122 HE21 -0.05 -0.11 0.04 -0.04 6.97 6.81 2x3tD1 GLN 122 HE22 -0.09 0.05 0.19 -0.04 7.69 7.79 2x3tD1 SER 123 H 0.03 0.22 0.27 -0.55 8.46 8.44 2x3tD1 SER 123 HA 0.05 0.18 0.61 -0.75 4.49 4.57 2x3tD1 SER 123 HB2 0.00 -0.12 0.20 -0.04 3.95 3.99 2x3tD1 SER 123 HB3 0.00 0.13 -0.20 -0.04 3.93 3.82 2x3tD1 GLY 124 H 0.08 0.07 0.11 -0.55 8.43 8.15 2x3tD1 GLY 124 HA2 0.13 -0.00 0.15 -0.51 4.01 3.78 2x3tD1 GLY 124 HA3 0.08 0.23 0.14 -0.51 4.01 3.94 2x3tD1 ALA 125 H 0.06 0.46 0.04 -0.55 8.40 8.42 2x3tD1 ALA 125 HA -0.03 0.11 0.43 -0.75 4.34 4.09 2x3tD1 ALA 125 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.51 2x3tD1 CYS 126 H 0.04 0.50 -0.52 -0.55 8.50 7.98 2x3tD1 CYS 126 HA 0.03 -0.07 0.32 -0.75 4.58 4.11 2x3tD1 CYS 126 HB2 0.02 0.05 -0.05 -0.04 2.97 2.96 2x3tD1 CYS 126 HB3 0.02 -0.04 -0.00 -0.04 2.97 2.91 2x3tD1 SER 127 H 0.02 0.29 0.15 -0.55 8.46 8.38 2x3tD1 SER 127 HA -0.00 0.13 0.52 -0.75 4.49 4.38 2x3tD1 SER 127 HB2 0.01 -0.02 0.03 -0.04 3.95 3.92 2x3tD1 SER 127 HB3 0.02 -0.07 -0.02 -0.04 3.93 3.81 2x3tD1 THR 128 H 0.01 0.24 -0.11 -0.55 8.28 7.86 2x3tD1 THR 128 HA 0.00 0.01 0.44 -0.75 4.39 4.08 2x3tD1 THR 128 HB 0.00 0.07 0.11 -0.04 4.32 4.46 2x3tD1 THR 128 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.04 2x3tD1 ASP 129 H 0.00 0.20 0.15 -0.55 8.40 8.20 2x3tD1 ASP 129 HA 0.00 0.13 0.33 -0.75 4.63 4.34 2x3tD1 ASP 129 HB2 0.00 0.06 0.12 -0.04 2.71 2.85 2x3tD1 ASP 129 HB3 0.01 -0.05 0.19 -0.04 2.70 2.81 2x3tD1 LYS 130 H 0.01 0.56 0.14 -0.55 8.42 8.57 2x3tD1 LYS 130 HA 0.02 0.03 0.46 -0.75 4.32 4.07 2x3tD1 PRO 131 HA 0.06 0.17 0.54 -0.51 4.44 4.70 2x3tD1 PRO 131 HB2 0.04 0.00 -0.01 -0.04 2.28 2.27 2x3tD1 PRO 131 HB3 0.04 0.01 0.14 -0.04 2.02 2.18 2x3tD1 PRO 131 HG2 0.02 0.00 0.07 -0.04 2.03 2.09 2x3tD1 PRO 131 HG3 0.02 0.00 0.08 -0.04 2.03 2.09 2x3tD1 PRO 131 HD2 0.02 -0.01 0.26 -0.04 3.68 3.91 2x3tD1 PRO 131 HD3 0.02 0.20 0.25 -0.04 3.65 4.09 2x3tD1 CYS 132 H 0.07 0.69 0.17 -0.55 8.50 8.87 2x3tD1 CYS 132 HA 0.04 0.16 0.52 -0.75 4.58 4.55 2x3tD1 CYS 132 HB2 0.05 0.08 -0.01 -0.04 2.97 3.05 2x3tD1 CYS 132 HB3 0.06 0.08 -0.36 -0.04 2.97 2.70 2x3tD1 GLY 133 H 0.03 0.77 0.09 -0.55 8.43 8.78 2x3tD1 GLY 133 HA2 0.02 0.09 0.24 -0.51 4.01 3.85 2x3tD1 GLY 133 HA3 0.03 0.11 0.41 -0.51 4.01 4.04 2x3tD1 LYS 134 H 0.00 0.23 0.15 -0.55 8.42 8.25 2x3tD1 LYS 134 HA 0.00 0.06 0.30 -0.75 4.32 3.93 2x3tD1 ASP 135 H 0.02 0.19 -0.09 -0.55 8.40 7.98 2x3tD1 ASP 135 HA 0.02 0.08 0.37 -0.75 4.63 4.34 2x3tD1 ASP 135 HB2 0.04 0.10 0.04 -0.04 2.71 2.86 2x3tD1 ASP 135 HB3 0.04 0.02 0.10 -0.04 2.70 2.82 2x3tD1 ALA 136 H 0.02 0.27 -0.78 -0.55 8.40 7.36 2x3tD1 ALA 136 HA 0.02 0.18 0.69 -0.75 4.34 4.48 2x3tD1 ALA 136 HB3 0.03 0.02 -0.26 -0.04 1.41 1.15 2x3tD1 GLY 137 H 0.01 0.37 -0.35 -0.55 8.43 7.92 2x3tD1 GLY 137 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 2x3tD1 GLY 137 HA3 0.01 0.09 0.51 -0.51 4.01 4.10 2x3tD1 GLY 138 H 0.01 0.39 -0.13 -0.55 8.43 8.16 2x3tD1 GLY 138 HA2 0.01 -0.08 0.04 -0.51 4.01 3.46 2x3tD1 GLY 138 HA3 0.01 0.09 0.50 -0.51 4.01 4.10 2x3tD1 ARG 139 H 0.02 0.16 -0.54 -0.55 8.46 7.54 2x3tD1 ARG 139 HA 0.01 0.01 0.33 -0.75 4.34 3.94 2x3tD1 ARG 139 HB2 0.02 0.21 0.04 -0.04 1.90 2.12 2x3tD1 ARG 139 HB3 0.02 -0.04 0.04 -0.04 1.80 1.77 2x3tD1 ARG 139 HG2 0.02 0.14 -0.03 -0.04 1.67 1.76 2x3tD1 ARG 139 HG3 0.01 -0.08 0.05 -0.04 1.67 1.62 2x3tD1 ARG 139 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2x3tD1 ARG 139 HD3 0.02 0.27 0.00 -0.04 3.22 3.47 2x3tD1 VAL 140 H 0.02 0.12 0.19 -0.55 8.24 8.02 2x3tD1 VAL 140 HA 0.03 0.10 0.89 -0.75 4.13 4.40 2x3tD1 VAL 140 HB 0.02 -0.11 0.14 -0.04 2.12 2.13 2x3tD1 VAL 140 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 2x3tD1 VAL 140 HG23 0.01 0.04 -0.12 -0.04 0.95 0.83 2x3tD1 CYS 141 H 0.04 0.10 0.08 -0.55 8.50 8.17 2x3tD1 CYS 141 HA 0.07 0.20 0.56 -0.75 4.58 4.65 2x3tD1 CYS 141 HB2 0.10 0.17 0.02 -0.04 2.97 3.23 2x3tD1 CYS 141 HB3 0.20 0.01 0.07 -0.04 2.97 3.21 2x3tD1 THR 142 H 0.08 0.17 0.19 -0.55 8.28 8.18 2x3tD1 THR 142 HA -0.05 0.16 0.77 -0.75 4.39 4.51 2x3tD1 THR 142 HB -0.04 -0.07 0.24 -0.04 4.32 4.40 2x3tD1 THR 142 HG23 0.01 0.09 0.13 -0.04 1.22 1.42 2x3tD1 ASN 143 H -0.15 0.20 0.18 -0.55 8.53 8.21 2x3tD1 ASN 143 HA -0.24 0.05 0.35 -0.75 4.76 4.16 2x3tD1 ASN 143 HB2 -1.82 0.18 -0.15 -0.04 2.88 1.06 2x3tD1 ASN 143 HB3 -0.63 0.03 0.13 -0.04 2.79 2.28 2x3tD1 ASN 143 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.97 2x3tD1 ASN 143 HD22 -0.13 0.05 0.04 -0.04 7.74 7.66 2x3tD1 ASN 144 H -0.16 0.08 -0.72 -0.55 8.53 7.18 2x3tD1 ASN 144 HA -0.06 0.03 0.22 -0.75 4.76 4.20 2x3tD1 ASN 144 HB2 -0.08 -0.04 -0.14 -0.04 2.88 2.58 2x3tD1 ASN 144 HB3 -0.09 0.22 0.24 -0.04 2.79 3.11 2x3tD1 ASN 144 HD21 -0.01 0.04 -0.20 -0.04 7.03 6.82 2x3tD1 ASN 144 HD22 -0.03 0.04 0.01 -0.04 7.74 7.72 2x3tD1 TYR 145 H -0.14 0.44 -0.21 -0.55 8.29 7.83 2x3tD1 TYR 145 HA -0.02 0.09 0.60 -0.75 4.56 4.48 2x3tD1 TYR 145 HB2 -0.02 -0.09 0.03 -0.04 3.06 2.94 2x3tD1 TYR 145 HB3 -0.05 0.06 0.08 -0.04 2.98 3.03 2x3tD1 TYR 145 HD2 -0.03 -0.03 -0.06 -0.04 7.15 6.99 2x3tD1 TYR 145 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.70 2x3tD1 CYS 146 H 0.14 0.27 0.25 -0.55 8.50 8.61 2x3tD1 CYS 146 HA 0.09 0.35 0.67 -0.75 4.58 4.93 2x3tD1 CYS 146 HB2 0.15 -0.14 -0.25 -0.04 2.97 2.69 2x3tD1 CYS 146 HB3 0.11 0.23 -0.23 -0.04 2.97 3.04 2x3tD1 CYS 147 H 0.08 0.36 0.22 -0.55 8.50 8.62 2x3tD1 CYS 147 HA 0.15 0.17 0.72 -0.75 4.58 4.87 2x3tD1 CYS 147 HB2 0.08 0.00 -0.08 -0.04 2.97 2.93 2x3tD1 CYS 147 HB3 0.06 -0.18 0.20 -0.04 2.97 3.00 2x3tD1 SER 148 H 0.25 0.50 0.14 -0.55 8.46 8.80 2x3tD1 SER 148 HA 0.05 0.19 0.23 -0.75 4.49 4.21 2x3tD1 SER 148 HB2 -0.05 0.12 0.20 -0.04 3.95 4.18 2x3tD1 SER 148 HB3 -0.10 0.13 0.18 -0.04 3.93 4.10 2x3tD1 LYS 149 H -0.06 0.21 0.04 -0.55 8.42 8.07 2x3tD1 LYS 149 HA -0.11 0.25 0.46 -0.75 4.32 4.17 2x3tD1 LYS 149 HB2 -0.31 -0.01 0.12 -0.04 1.87 1.63 2x3tD1 LYS 149 HB3 -0.17 -0.01 0.17 -0.04 1.79 1.74 2x3tD1 LYS 149 HG2 -0.24 -0.03 0.06 -0.04 1.46 1.21 2x3tD1 LYS 149 HG3 -1.01 0.02 -0.23 -0.04 1.46 0.19 2x3tD1 LYS 149 HD2 -0.42 -0.01 -0.04 -0.04 1.69 1.18 2x3tD1 LYS 149 HD3 -0.19 0.05 -0.04 -0.04 1.68 1.46 2x3tD1 LYS 149 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2x3tD1 LYS 149 HE3 -0.61 -0.01 -0.05 -0.04 2.99 2.28 2x3tD1 TRP 150 H 0.11 0.01 -0.36 -0.55 7.97 7.18 2x3tD1 TRP 150 HA -0.02 0.15 0.55 -0.75 4.62 4.55 2x3tD1 TRP 150 HB2 -0.05 -0.03 -0.03 -0.04 3.23 3.08 2x3tD1 TRP 150 HB3 -0.02 0.04 0.01 -0.04 3.23 3.22 2x3tD1 TRP 150 HD1 -0.10 0.02 -0.00 -0.04 7.22 7.09 2x3tD1 TRP 150 HE1 -0.05 -0.00 -0.02 -0.04 10.20 10.08 2x3tD1 TRP 150 HE3 -0.01 0.03 0.04 -0.04 7.59 7.61 2x3tD1 TRP 150 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.34 2x3tD1 TRP 150 HZ3 -0.01 0.00 0.00 -0.04 7.13 7.08 2x3tD1 TRP 150 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.11 2x3tD1 GLY 151 H 0.12 0.29 -0.42 -0.55 8.43 7.88 2x3tD1 GLY 151 HA2 0.08 0.06 0.06 -0.51 4.01 3.70 2x3tD1 GLY 151 HA3 0.10 0.15 0.61 -0.51 4.01 4.36 2x3tD1 SER 152 H 0.16 0.04 -0.00 -0.55 8.46 8.11 2x3tD1 SER 152 HA 0.11 0.23 0.84 -0.75 4.49 4.92 2x3tD1 SER 152 HB2 0.21 -0.09 -0.05 -0.04 3.95 3.97 2x3tD1 SER 152 HB3 0.16 0.11 -0.08 -0.04 3.93 4.08 2x3tD1 CYS 153 H 0.08 0.28 0.02 -0.55 8.50 8.33 2x3tD1 CYS 153 HA 0.10 0.18 0.47 -0.75 4.58 4.58 2x3tD1 CYS 153 HB2 0.01 0.06 0.03 -0.04 2.97 3.03 2x3tD1 CYS 153 HB3 0.05 -0.04 -0.04 -0.04 2.97 2.91 2x3tD1 GLY 154 H -0.13 0.47 0.24 -0.55 8.43 8.46 2x3tD1 GLY 154 HA2 -0.65 0.05 0.29 -0.51 4.01 3.19 2x3tD1 GLY 154 HA3 -1.37 0.07 0.42 -0.51 4.01 2.61 2x3tD1 ILE 155 H -0.55 0.29 0.15 -0.55 8.25 7.59 2x3tD1 ILE 155 HA -0.03 0.11 0.79 -0.75 4.18 4.30 2x3tD1 ILE 155 HB -0.11 0.00 0.06 -0.04 1.89 1.80 2x3tD1 ILE 155 HG12 0.12 0.05 0.08 -0.04 1.49 1.70 2x3tD1 ILE 155 HG13 -0.14 -0.07 -0.44 -0.04 1.21 0.52 2x3tD1 ILE 155 HG23 0.03 0.00 -0.09 -0.04 0.93 0.83 2x3tD1 ILE 155 HD13 0.19 0.01 -0.05 -0.04 0.88 0.99 2x3tD1 GLY 156 H 0.09 0.20 0.14 -0.55 8.43 8.31 2x3tD1 GLY 156 HA2 0.07 0.13 0.34 -0.51 4.01 4.04 2x3tD1 GLY 156 HA3 0.15 0.23 0.82 -0.51 4.01 4.70 2x3tD1 PRO 157 HA 0.05 0.07 0.45 -0.51 4.44 4.50 2x3tD1 PRO 157 HB2 0.03 0.05 0.07 -0.04 2.28 2.39 2x3tD1 PRO 157 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 2x3tD1 PRO 157 HG2 0.03 0.10 0.10 -0.04 2.03 2.23 2x3tD1 PRO 157 HG3 0.03 0.08 0.11 -0.04 2.03 2.22 2x3tD1 PRO 157 HD2 0.07 0.15 0.22 -0.04 3.68 4.08 2x3tD1 PRO 157 HD3 0.05 0.17 0.23 -0.04 3.65 4.07 2x3tD1 GLY 158 H 0.05 0.18 -0.20 -0.55 8.43 7.92 2x3tD1 GLY 158 HA2 -0.03 0.13 0.41 -0.51 4.01 4.00 2x3tD1 GLY 158 HA3 -0.10 0.06 0.24 -0.51 4.01 3.69 2x3tD1 TYR 159 H 0.15 0.26 -0.74 -0.55 8.29 7.41 2x3tD1 TYR 159 HA 0.05 0.13 0.77 -0.75 4.56 4.76 2x3tD1 TYR 159 HB2 0.02 -0.06 -0.28 -0.04 3.06 2.70 2x3tD1 TYR 159 HB3 0.03 0.14 -0.32 -0.04 2.98 2.79 2x3tD1 TYR 159 HD2 0.02 0.01 -0.27 -0.04 7.15 6.87 2x3tD1 TYR 159 HE2 0.01 0.03 -0.28 -0.04 6.85 6.56 2x3tD1 CYS 160 H 0.13 0.47 0.18 -0.55 8.50 8.73 2x3tD1 CYS 160 HA 0.08 0.19 0.70 -0.75 4.58 4.80 2x3tD1 CYS 160 HB2 0.07 -0.03 0.02 -0.04 2.97 2.99 2x3tD1 CYS 160 HB3 0.05 -0.03 0.15 -0.04 2.97 3.11 2x3tD1 GLY 161 H 0.05 0.24 0.03 -0.55 8.43 8.20 2x3tD1 GLY 161 HA2 0.02 0.07 0.47 -0.51 4.01 4.06 2x3tD1 GLY 161 HA3 0.02 0.03 0.48 -0.51 4.01 4.02 2x3tD1 ALA 162 H -0.00 0.07 0.13 -0.55 8.40 8.06 2x3tD1 ALA 162 HA -0.01 0.10 0.47 -0.75 4.34 4.15 2x3tD1 ALA 162 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2x3tD1 GLY 163 H -0.03 0.18 0.14 -0.55 8.43 8.17 2x3tD1 GLY 163 HA2 -0.07 0.02 0.32 -0.51 4.01 3.77 2x3tD1 GLY 163 HA3 -0.09 0.03 0.53 -0.51 4.01 3.97 2x3tD1 CYS 164 H -0.01 0.27 -0.61 -0.55 8.50 7.60 2x3tD1 CYS 164 HA 0.02 0.10 0.20 -0.75 4.58 4.15 2x3tD1 CYS 164 HB2 0.03 0.04 -0.33 -0.04 2.97 2.67 2x3tD1 CYS 164 HB3 0.02 -0.00 0.01 -0.04 2.97 2.95 2x3tD1 GLN 165 H 0.03 0.58 0.32 -0.55 8.47 8.86 2x3tD1 GLN 165 HA -0.00 0.14 0.65 -0.75 4.36 4.39 2x3tD1 GLN 165 HB2 0.02 -0.07 0.10 -0.04 2.15 2.17 2x3tD1 GLN 165 HB3 0.00 -0.10 0.08 -0.04 2.02 1.97 2x3tD1 GLN 165 HG2 -0.02 0.04 -0.02 -0.04 2.40 2.35 2x3tD1 GLN 165 HG3 -0.00 0.27 -0.02 -0.04 2.39 2.60 2x3tD1 GLN 165 HE21 0.01 -0.13 -0.04 -0.04 6.97 6.77 2x3tD1 GLN 165 HE22 -0.01 0.38 0.07 -0.04 7.69 8.09 2x3tD1 SER 166 H 0.04 0.08 0.25 -0.55 8.46 8.28 2x3tD1 SER 166 HA 0.02 0.19 0.50 -0.75 4.49 4.44 2x3tD1 SER 166 HB2 0.02 -0.12 0.18 -0.04 3.95 4.00 2x3tD1 SER 166 HB3 0.02 0.18 0.06 -0.04 3.93 4.15 2x3tD1 GLY 167 H 0.02 0.10 0.14 -0.55 8.43 8.14 2x3tD1 GLY 167 HA2 0.01 -0.03 0.21 -0.51 4.01 3.69 2x3tD1 GLY 167 HA3 0.05 0.40 0.30 -0.51 4.01 4.24 2x3tD1 GLY 168 H 0.03 0.51 -0.08 -0.55 8.43 8.35 2x3tD1 GLY 168 HA2 0.01 0.06 0.43 -0.51 4.01 4.01 2x3tD1 GLY 168 HA3 0.02 0.02 0.38 -0.51 4.01 3.93 2x3tD1 CYS 169 H 0.02 0.45 -0.05 -0.55 8.50 8.37 2x3tD1 CYS 169 HA 0.04 -0.04 0.36 -0.75 4.58 4.19 2x3tD1 CYS 169 HB2 0.02 -0.04 -0.07 -0.04 2.97 2.84 2x3tD1 CYS 169 HB3 0.02 0.17 0.00 -0.04 2.97 3.13 2x3tD1 ASP 170 H 0.03 0.55 0.27 -0.55 8.40 8.70 2x3tD1 ASP 170 HA 0.02 -0.08 0.41 -0.75 4.63 4.22 2x3tD1 ASP 170 HB2 0.02 0.13 0.18 -0.04 2.71 2.99 2x3tD1 ASP 170 HB3 0.01 0.03 -0.04 -0.04 2.70 2.67 2x3tD1 GLY 171 H 0.01 0.02 0.10 -0.55 8.43 8.01 2x3tD1 GLY 171 HA2 0.01 0.15 0.21 -0.51 4.01 3.87 2x3tD1 GLY 171 HA3 0.01 0.00 0.20 -0.51 4.01 3.71