============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 14 1.040 10.217 19.800 105.928 -99.200 -91.000 TRP6 14 1.020 10.583 17.935 104.524 -99.200 -91.000 TYR 18 0.840 14.107 16.616 107.635 -99.200 -91.000 TRP 32 1.040 14.214 8.203 97.987 -99.200 -91.000 TRP6 32 1.020 14.644 9.302 95.944 -99.200 -91.000 PHE 36 1.000 13.846 5.122 92.841 -99.200 -91.000 PHE 46 1.000 17.725 8.752 91.915 -99.200 -91.000 PHE 59 1.000 18.095 5.742 96.661 -99.200 -91.000 HIS 62 0.900 20.309 10.332 96.236 -99.200 -91.000 HIS 94 0.900 19.094 17.739 91.443 -99.200 -91.000 TYR 104 0.840 13.589 17.856 88.458 -99.200 -91.000 PHE 107 1.000 11.833 14.094 95.104 -99.200 -91.000 PHE 124 1.000 -0.527 17.115 102.567 -99.200 -91.000 TRP 129 1.040 2.255 20.237 102.296 -99.200 -91.000 TRP6 129 1.020 4.524 19.672 102.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2mB1 ASP 1 HA -0.02 -0.03 0.17 -0.75 4.63 4.00 2d2mB1 ASP 1 HB2 -0.02 0.05 0.09 -0.04 2.71 2.78 2d2mB1 ASP 1 HB3 -0.02 0.03 0.06 -0.04 2.70 2.73 2d2mB1 CYS 2 H -0.04 0.20 0.00 -0.55 8.50 8.11 2d2mB1 CYS 2 HA -0.07 -0.01 0.38 -0.75 4.58 4.13 2d2mB1 CYS 2 HB2 -0.07 0.12 -0.45 -0.04 2.97 2.53 2d2mB1 CYS 2 HB3 -0.07 0.02 0.14 -0.04 2.97 3.02 2d2mB1 THR 3 H -0.05 0.53 0.30 -0.55 8.28 8.51 2d2mB1 THR 3 HA -0.04 0.12 0.26 -0.75 4.39 3.98 2d2mB1 THR 3 HB -0.03 -0.07 0.14 -0.04 4.32 4.31 2d2mB1 THR 3 HG23 -0.03 0.13 0.10 -0.04 1.22 1.38 2d2mB1 SER 4 H -0.04 0.18 0.18 -0.55 8.46 8.24 2d2mB1 SER 4 HA -0.05 0.19 0.42 -0.75 4.49 4.29 2d2mB1 SER 4 HB2 -0.03 0.07 0.08 -0.04 3.95 4.02 2d2mB1 SER 4 HB3 -0.03 0.07 0.18 -0.04 3.93 4.10 2d2mB1 LEU 5 H -0.04 0.10 -0.09 -0.55 8.37 7.80 2d2mB1 LEU 5 HA -0.04 0.10 0.38 -0.75 4.35 4.04 2d2mB1 LEU 5 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 2d2mB1 LEU 5 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.60 2d2mB1 LEU 5 HG -0.02 -0.03 0.06 -0.04 1.64 1.60 2d2mB1 LEU 5 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 2d2mB1 LEU 5 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87 2d2mB1 ASN 6 H -0.07 0.14 -0.55 -0.55 8.53 7.50 2d2mB1 ASN 6 HA -0.11 -0.01 0.41 -0.75 4.76 4.31 2d2mB1 ASN 6 HB2 -0.11 0.27 -0.01 -0.04 2.88 2.99 2d2mB1 ASN 6 HB3 -0.16 0.02 -0.01 -0.04 2.79 2.60 2d2mB1 ASN 6 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.95 2d2mB1 ASN 6 HD22 -0.07 -0.02 -0.01 -0.04 7.74 7.60 2d2mB1 ARG 7 H -0.11 0.61 -0.09 -0.55 8.46 8.32 2d2mB1 ARG 7 HA -0.20 -0.00 0.30 -0.75 4.34 3.68 2d2mB1 ARG 7 HB2 -0.08 0.13 0.15 -0.04 1.90 2.06 2d2mB1 ARG 7 HB3 -0.10 -0.03 -0.07 -0.04 1.80 1.56 2d2mB1 ARG 7 HG2 -0.13 -0.05 -0.01 -0.04 1.67 1.44 2d2mB1 ARG 7 HG3 -0.11 0.13 -0.03 -0.04 1.67 1.62 2d2mB1 ARG 7 HD2 -0.08 -0.02 -0.35 -0.04 3.22 2.73 2d2mB1 ARG 7 HD3 -0.08 0.06 -0.02 -0.04 3.22 3.15 2d2mB1 LEU 8 H -0.07 0.45 -0.46 -0.55 8.37 7.73 2d2mB1 LEU 8 HA -0.04 0.02 0.37 -0.75 4.35 3.95 2d2mB1 LEU 8 HB2 -0.04 0.23 0.25 -0.04 1.64 2.04 2d2mB1 LEU 8 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 2d2mB1 LEU 8 HG -0.03 0.06 -0.05 -0.04 1.64 1.58 2d2mB1 LEU 8 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 2d2mB1 LEU 8 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2d2mB1 LEU 9 H -0.07 0.57 0.11 -0.55 8.37 8.44 2d2mB1 LEU 9 HA 0.00 -0.02 0.41 -0.75 4.35 3.99 2d2mB1 LEU 9 HB2 -0.03 0.00 0.17 -0.04 1.64 1.75 2d2mB1 LEU 9 HB3 -0.09 0.03 0.20 -0.04 1.64 1.74 2d2mB1 LEU 9 HG 0.05 -0.00 0.09 -0.04 1.64 1.74 2d2mB1 LEU 9 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.92 2d2mB1 LEU 9 HD23 0.01 -0.03 -0.26 -0.04 0.89 0.57 2d2mB1 VAL 10 H -0.24 1.00 -0.21 -0.55 8.24 8.24 2d2mB1 VAL 10 HA -0.71 -0.05 0.38 -0.75 4.13 2.99 2d2mB1 VAL 10 HB -0.44 0.09 0.01 -0.04 2.12 1.74 2d2mB1 VAL 10 HG13 -1.26 -0.02 -0.13 -0.04 0.97 -0.47 2d2mB1 VAL 10 HG23 -0.80 0.02 -0.23 -0.04 0.95 -0.11 2d2mB1 LYS 11 H -0.12 0.79 -0.05 -0.55 8.42 8.48 2d2mB1 LYS 11 HA 0.04 -0.00 0.40 -0.75 4.32 4.00 2d2mB1 LYS 11 HB2 -0.01 0.11 0.25 -0.04 1.87 2.17 2d2mB1 LYS 11 HB3 0.04 -0.08 -0.02 -0.04 1.79 1.69 2d2mB1 LYS 11 HG2 -0.04 0.06 -0.04 -0.04 1.46 1.40 2d2mB1 LYS 11 HG3 -0.10 0.10 0.09 -0.04 1.46 1.51 2d2mB1 LYS 11 HD2 -0.04 -0.07 -0.15 -0.04 1.69 1.39 2d2mB1 LYS 11 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2d2mB1 LYS 11 HE2 -0.06 -0.06 -0.06 -0.04 2.99 2.77 2d2mB1 LYS 11 HE3 -0.03 -0.10 -0.05 -0.04 2.99 2.77 2d2mB1 ARG 12 H 0.04 0.62 -0.06 -0.55 8.46 8.51 2d2mB1 ARG 12 HA 0.10 0.02 0.39 -0.75 4.34 4.09 2d2mB1 ARG 12 HB2 0.05 0.10 0.12 -0.04 1.90 2.13 2d2mB1 ARG 12 HB3 0.09 -0.02 0.19 -0.04 1.80 2.01 2d2mB1 ARG 12 HG2 0.07 -0.01 -0.06 -0.04 1.67 1.63 2d2mB1 ARG 12 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 2d2mB1 ARG 12 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2d2mB1 ARG 12 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.18 2d2mB1 GLN 13 H 0.21 0.55 0.05 -0.55 8.47 8.74 2d2mB1 GLN 13 HA 0.22 0.01 0.35 -0.75 4.36 4.18 2d2mB1 GLN 13 HB2 0.85 0.04 0.10 -0.04 2.15 3.10 2d2mB1 GLN 13 HB3 0.47 -0.03 -0.02 -0.04 2.02 2.40 2d2mB1 GLN 13 HG2 0.21 -0.04 0.09 -0.04 2.40 2.62 2d2mB1 GLN 13 HG3 0.28 0.23 0.13 -0.04 2.39 2.99 2d2mB1 GLN 13 HE21 0.33 -0.02 -0.07 -0.04 6.97 7.16 2d2mB1 GLN 13 HE22 0.23 0.05 -0.00 -0.04 7.69 7.92 2d2mB1 TRP 14 H 0.63 0.52 -0.28 -0.55 7.97 8.29 2d2mB1 TRP 14 HA 0.39 -0.09 0.37 -0.75 4.62 4.54 2d2mB1 TRP 14 HB2 0.49 -0.08 0.11 -0.04 3.23 3.71 2d2mB1 TRP 14 HB3 0.12 0.21 0.13 -0.04 3.23 3.66 2d2mB1 TRP 14 HD1 0.07 0.07 -0.13 -0.04 7.22 7.18 2d2mB1 TRP 14 HE1 -0.12 -0.01 0.03 -0.04 10.20 10.05 2d2mB1 TRP 14 HE3 0.38 -0.04 -0.00 -0.04 7.59 7.89 2d2mB1 TRP 14 HZ2 -0.98 0.14 -0.05 -0.04 7.44 6.50 2d2mB1 TRP 14 HZ3 0.01 -0.06 -0.05 -0.04 7.13 6.98 2d2mB1 TRP 14 HH2 -0.22 -0.05 -0.04 -0.04 7.19 6.84 2d2mB1 ALA 15 H 0.26 0.49 -0.34 -0.55 8.40 8.26 2d2mB1 ALA 15 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 2d2mB1 ALA 15 HB3 0.10 0.01 0.17 -0.04 1.41 1.65 2d2mB1 GLU 16 H 0.07 0.34 0.00 -0.55 8.60 8.47 2d2mB1 GLU 16 HA -0.01 -0.05 0.26 -0.75 4.29 3.74 2d2mB1 GLU 16 HB2 0.04 -0.09 0.08 -0.04 2.09 2.08 2d2mB1 GLU 16 HB3 0.07 0.09 0.16 -0.04 1.99 2.26 2d2mB1 GLU 16 HG2 -0.00 0.05 -0.30 -0.04 2.34 2.05 2d2mB1 GLU 16 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 2d2mB1 ALA 17 H 0.01 0.75 -0.16 -0.55 8.40 8.44 2d2mB1 ALA 17 HA -0.09 -0.04 0.27 -0.75 4.34 3.72 2d2mB1 ALA 17 HB3 -0.10 -0.05 0.05 -0.04 1.41 1.27 2d2mB1 TYR 18 H -0.62 0.82 0.03 -0.55 8.29 7.98 2d2mB1 TYR 18 HA -0.59 -0.21 0.37 -0.75 4.56 3.37 2d2mB1 TYR 18 HB2 -1.84 0.07 0.21 -0.04 3.06 1.46 2d2mB1 TYR 18 HB3 -0.51 0.08 0.29 -0.04 2.98 2.79 2d2mB1 TYR 18 HD2 -0.15 -0.04 0.03 -0.04 7.15 6.95 2d2mB1 TYR 18 HE2 0.12 -0.07 -0.05 -0.04 6.85 6.81 2d2mB1 GLY 19 H -0.12 -0.00 0.26 -0.55 8.43 8.02 2d2mB1 GLY 19 HA2 -0.13 0.18 0.25 -0.51 4.01 3.80 2d2mB1 GLY 19 HA3 -0.12 -0.19 0.24 -0.51 4.01 3.44 2d2mB1 GLU 20 H -0.11 0.12 0.15 -0.55 8.60 8.22 2d2mB1 GLU 20 HA -0.19 0.25 0.89 -0.75 4.29 4.50 2d2mB1 GLU 20 HB2 -0.07 -0.05 0.08 -0.04 2.09 2.01 2d2mB1 GLU 20 HB3 -0.08 -0.02 0.05 -0.04 1.99 1.90 2d2mB1 GLU 20 HG2 -0.12 0.14 -0.09 -0.04 2.34 2.23 2d2mB1 GLU 20 HG3 -0.10 0.02 -0.32 -0.04 2.34 1.89 2d2mB1 GLY 21 H -0.10 0.25 0.13 -0.55 8.43 8.16 2d2mB1 GLY 21 HA2 -0.04 0.10 0.37 -0.51 4.01 3.93 2d2mB1 GLY 21 HA3 -0.04 0.04 0.52 -0.51 4.01 4.03 2d2mB1 THR 22 H -0.02 0.22 0.28 -0.55 8.28 8.20 2d2mB1 THR 22 HA -0.00 0.19 0.74 -0.75 4.39 4.57 2d2mB1 THR 22 HB 0.01 0.02 0.17 -0.04 4.32 4.47 2d2mB1 THR 22 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 2d2mB1 ASN 23 H -0.04 0.54 -0.14 -0.55 8.53 8.34 2d2mB1 ASN 23 HA -0.02 0.09 0.50 -0.75 4.76 4.58 2d2mB1 ASN 23 HB2 -0.07 -0.18 0.13 -0.04 2.88 2.72 2d2mB1 ASN 23 HB3 -0.05 0.09 0.14 -0.04 2.79 2.93 2d2mB1 ASN 23 HD21 -0.04 0.00 0.09 -0.04 7.03 7.04 2d2mB1 ASN 23 HD22 -0.05 -0.03 0.14 -0.04 7.74 7.75 2d2mB1 ARG 24 H -0.05 0.21 -0.59 -0.55 8.46 7.48 2d2mB1 ARG 24 HA -0.00 0.07 0.36 -0.75 4.34 4.01 2d2mB1 ARG 24 HB2 0.01 0.09 -0.08 -0.04 1.90 1.87 2d2mB1 ARG 24 HB3 0.13 0.02 -0.06 -0.04 1.80 1.85 2d2mB1 ARG 24 HG2 -0.33 0.08 -0.25 -0.04 1.67 1.12 2d2mB1 ARG 24 HG3 -0.19 -0.17 -0.52 -0.04 1.67 0.74 2d2mB1 ARG 24 HD2 -0.14 0.03 -0.06 -0.04 3.22 3.00 2d2mB1 ARG 24 HD3 -0.14 -0.00 -0.09 -0.04 3.22 2.95 2d2mB1 GLU 25 H 0.02 0.20 -0.58 -0.55 8.60 7.70 2d2mB1 GLU 25 HA 0.09 0.03 0.36 -0.75 4.29 4.01 2d2mB1 GLU 25 HB2 0.03 0.34 0.18 -0.04 2.09 2.60 2d2mB1 GLU 25 HB3 0.06 -0.02 0.01 -0.04 1.99 2.00 2d2mB1 GLU 25 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 2d2mB1 GLU 25 HG3 0.04 -0.07 0.08 -0.04 2.34 2.35 2d2mB1 LEU 26 H 0.01 0.21 -0.30 -0.55 8.37 7.74 2d2mB1 LEU 26 HA 0.01 -0.01 0.32 -0.75 4.35 3.91 2d2mB1 LEU 26 HB2 -0.01 -0.08 0.17 -0.04 1.64 1.68 2d2mB1 LEU 26 HB3 -0.02 0.43 0.26 -0.04 1.64 2.28 2d2mB1 LEU 26 HG -0.03 -0.01 0.03 -0.04 1.64 1.60 2d2mB1 LEU 26 HD13 -0.04 0.02 -0.30 -0.04 0.93 0.56 2d2mB1 LEU 26 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 2d2mB1 LEU 27 H -0.01 0.32 -0.17 -0.55 8.37 7.96 2d2mB1 LEU 27 HA -0.05 0.01 0.37 -0.75 4.35 3.93 2d2mB1 LEU 27 HB2 -0.06 0.07 0.06 -0.04 1.64 1.67 2d2mB1 LEU 27 HB3 0.00 0.06 0.16 -0.04 1.64 1.82 2d2mB1 LEU 27 HG -0.00 -0.00 -0.25 -0.04 1.64 1.34 2d2mB1 LEU 27 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 2d2mB1 LEU 27 HD23 -0.15 0.01 -0.15 -0.04 0.89 0.56 2d2mB1 GLY 28 H 0.06 1.06 0.01 -0.55 8.43 9.02 2d2mB1 GLY 28 HA2 0.06 -0.05 0.29 -0.51 4.01 3.81 2d2mB1 GLY 28 HA3 0.18 0.01 0.30 -0.51 4.01 3.99 2d2mB1 ASN 29 H 0.14 0.79 -0.01 -0.55 8.53 8.90 2d2mB1 ASN 29 HA 0.32 -0.06 0.38 -0.75 4.76 4.65 2d2mB1 ASN 29 HB2 0.07 0.12 0.07 -0.04 2.88 3.10 2d2mB1 ASN 29 HB3 0.11 -0.09 0.00 -0.04 2.79 2.77 2d2mB1 ASN 29 HD21 0.07 -0.07 -0.11 -0.04 7.03 6.89 2d2mB1 ASN 29 HD22 0.06 -0.00 -0.10 -0.04 7.74 7.65 2d2mB1 ARG 30 H 0.01 0.55 -0.21 -0.55 8.46 8.26 2d2mB1 ARG 30 HA -0.04 -0.06 0.35 -0.75 4.34 3.84 2d2mB1 ARG 30 HB2 -0.05 0.16 0.20 -0.04 1.90 2.17 2d2mB1 ARG 30 HB3 -0.09 0.15 0.24 -0.04 1.80 2.06 2d2mB1 ARG 30 HG2 -0.12 -0.04 -0.08 -0.04 1.67 1.39 2d2mB1 ARG 30 HG3 -0.07 -0.05 0.04 -0.04 1.67 1.55 2d2mB1 ARG 30 HD2 -0.12 -0.06 0.01 -0.04 3.22 3.01 2d2mB1 ARG 30 HD3 -0.12 0.00 0.06 -0.04 3.22 3.12 2d2mB1 ILE 31 H -0.18 0.57 -0.10 -0.55 8.25 7.98 2d2mB1 ILE 31 HA -0.31 0.09 0.45 -0.75 4.18 3.66 2d2mB1 ILE 31 HB -0.55 -0.08 -0.18 -0.04 1.89 1.04 2d2mB1 ILE 31 HG12 -0.97 -0.03 -0.06 -0.04 1.49 0.39 2d2mB1 ILE 31 HG13 -1.32 0.13 -0.21 -0.04 1.21 -0.23 2d2mB1 ILE 31 HG23 -0.25 0.05 0.03 -0.04 0.93 0.72 2d2mB1 ILE 31 HD13 -1.65 -0.04 -0.16 -0.04 0.88 -1.01 2d2mB1 TRP 32 H -0.10 0.48 -0.11 -0.55 7.97 7.69 2d2mB1 TRP 32 HA -0.46 0.00 0.56 -0.75 4.62 3.97 2d2mB1 TRP 32 HB2 -0.02 0.06 0.19 -0.04 3.23 3.41 2d2mB1 TRP 32 HB3 -0.21 -0.05 -0.02 -0.04 3.23 2.90 2d2mB1 TRP 32 HD1 0.05 -0.01 -0.32 -0.04 7.22 6.90 2d2mB1 TRP 32 HE1 -0.07 -0.05 0.03 -0.04 10.20 10.07 2d2mB1 TRP 32 HE3 -1.13 -0.05 0.00 -0.04 7.59 6.37 2d2mB1 TRP 32 HZ2 0.09 0.02 -0.04 -0.04 7.44 7.46 2d2mB1 TRP 32 HZ3 -0.06 -0.01 -0.07 -0.04 7.13 6.95 2d2mB1 TRP 32 HH2 0.53 0.00 -0.06 -0.04 7.19 7.62 2d2mB1 GLU 33 H 0.10 0.87 0.13 -0.55 8.60 9.16 2d2mB1 GLU 33 HA 0.11 -0.01 0.29 -0.75 4.29 3.92 2d2mB1 GLU 33 HB2 0.01 0.10 -0.01 -0.04 2.09 2.16 2d2mB1 GLU 33 HB3 0.04 -0.04 0.01 -0.04 1.99 1.95 2d2mB1 GLU 33 HG2 0.08 -0.06 0.00 -0.04 2.34 2.32 2d2mB1 GLU 33 HG3 0.10 0.13 0.02 -0.04 2.34 2.55 2d2mB1 ASP 34 H -0.07 0.28 -0.72 -0.55 8.40 7.34 2d2mB1 ASP 34 HA -0.03 0.03 0.49 -0.75 4.63 4.37 2d2mB1 ASP 34 HB2 -0.10 0.12 0.12 -0.04 2.71 2.81 2d2mB1 ASP 34 HB3 -0.17 0.11 0.20 -0.04 2.70 2.80 2d2mB1 LEU 35 H -0.19 0.58 0.11 -0.55 8.37 8.33 2d2mB1 LEU 35 HA -0.03 -0.03 0.33 -0.75 4.35 3.85 2d2mB1 LEU 35 HB2 -0.31 0.03 0.15 -0.04 1.64 1.48 2d2mB1 LEU 35 HB3 -0.30 0.06 0.20 -0.04 1.64 1.56 2d2mB1 LEU 35 HG 0.23 0.02 -0.30 -0.04 1.64 1.55 2d2mB1 LEU 35 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.89 2d2mB1 LEU 35 HD23 0.27 -0.01 -0.05 -0.04 0.89 1.05 2d2mB1 PHE 36 H -0.04 0.72 -0.22 -0.55 8.34 8.25 2d2mB1 PHE 36 HA 0.08 0.08 0.24 -0.75 4.62 4.27 2d2mB1 PHE 36 HB2 0.04 0.10 -0.05 -0.04 3.15 3.21 2d2mB1 PHE 36 HB3 -0.00 -0.05 0.07 -0.04 3.06 3.04 2d2mB1 PHE 36 HD2 -0.00 0.03 -0.16 -0.04 7.28 7.11 2d2mB1 PHE 36 HE2 -0.39 0.01 -0.14 -0.04 7.38 6.82 2d2mB1 PHE 36 HZ -1.28 -0.05 -0.05 -0.04 7.32 5.90 2d2mB1 ALA 37 H 0.11 0.58 -0.77 -0.55 8.40 7.77 2d2mB1 ALA 37 HA 0.08 0.06 0.68 -0.75 4.34 4.41 2d2mB1 ALA 37 HB3 0.04 0.04 0.19 -0.04 1.41 1.64 2d2mB1 ASN 38 H 0.04 0.37 0.14 -0.55 8.53 8.54 2d2mB1 ASN 38 HA 0.03 -0.00 0.36 -0.75 4.76 4.39 2d2mB1 ASN 38 HB2 0.03 0.04 0.03 -0.04 2.88 2.94 2d2mB1 ASN 38 HB3 0.03 -0.05 0.07 -0.04 2.79 2.80 2d2mB1 ASN 38 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.90 2d2mB1 ASN 38 HD22 -0.02 -0.00 -0.09 -0.04 7.74 7.59 2d2mB1 MET 39 H 0.11 0.38 -0.63 -0.55 8.47 7.79 2d2mB1 MET 39 HA 0.08 0.13 0.83 -0.75 4.52 4.81 2d2mB1 MET 39 HB2 0.10 0.02 -0.13 -0.04 2.15 2.09 2d2mB1 MET 39 HB3 0.15 0.14 0.11 -0.04 2.03 2.40 2d2mB1 MET 39 HG2 0.17 -0.18 -0.04 -0.04 2.63 2.54 2d2mB1 MET 39 HG3 0.10 -0.03 -0.05 -0.04 2.56 2.54 2d2mB1 MET 39 HE3 0.20 0.01 0.03 -0.04 2.10 2.30 2d2mB1 PRO 40 HA 0.07 0.20 0.52 -0.51 4.44 4.72 2d2mB1 PRO 40 HB2 0.02 -0.07 0.04 -0.04 2.28 2.24 2d2mB1 PRO 40 HB3 0.01 0.02 0.15 -0.04 2.02 2.15 2d2mB1 PRO 40 HG2 0.03 -0.06 0.09 -0.04 2.03 2.05 2d2mB1 PRO 40 HG3 0.05 0.26 0.16 -0.04 2.03 2.47 2d2mB1 PRO 40 HD2 0.05 -0.04 0.10 -0.04 3.68 3.76 2d2mB1 PRO 40 HD3 0.06 0.42 -0.35 -0.04 3.65 3.74 2d2mB1 ASP 41 H 0.06 0.19 -0.24 -0.55 8.40 7.86 2d2mB1 ASP 41 HA 0.02 0.05 0.34 -0.75 4.63 4.29 2d2mB1 ASP 41 HB2 0.04 0.02 0.08 -0.04 2.71 2.81 2d2mB1 ASP 41 HB3 0.06 0.04 -0.05 -0.04 2.70 2.71 2d2mB1 ALA 42 H 0.13 0.43 -0.87 -0.55 8.40 7.55 2d2mB1 ALA 42 HA 0.16 0.14 0.79 -0.75 4.34 4.68 2d2mB1 ALA 42 HB3 0.36 0.05 0.00 -0.04 1.41 1.78 2d2mB1 ARG 43 H -0.08 0.57 0.02 -0.55 8.46 8.42 2d2mB1 ARG 43 HA -0.71 0.06 0.38 -0.75 4.34 3.32 2d2mB1 ARG 43 HB2 -0.92 0.07 0.12 -0.04 1.90 1.13 2d2mB1 ARG 43 HB3 -0.31 0.11 0.08 -0.04 1.80 1.65 2d2mB1 ARG 43 HG2 -0.34 -0.13 -0.33 -0.04 1.67 0.83 2d2mB1 ARG 43 HG3 -0.85 0.06 -0.20 -0.04 1.67 0.64 2d2mB1 ARG 43 HD2 -0.26 0.03 -0.04 -0.04 3.22 2.91 2d2mB1 ARG 43 HD3 -0.27 -0.15 -0.15 -0.04 3.22 2.61 2d2mB1 GLY 44 H -0.01 0.22 -0.53 -0.55 8.43 7.57 2d2mB1 GLY 44 HA2 -0.04 0.03 0.33 -0.51 4.01 3.82 2d2mB1 GLY 44 HA3 -0.02 0.11 0.20 -0.51 4.01 3.80 2d2mB1 LEU 45 H 0.07 0.42 -0.32 -0.55 8.37 7.99 2d2mB1 LEU 45 HA -0.12 0.06 0.41 -0.75 4.35 3.94 2d2mB1 LEU 45 HB2 -0.39 0.13 0.03 -0.04 1.64 1.37 2d2mB1 LEU 45 HB3 -0.42 -0.03 0.05 -0.04 1.64 1.20 2d2mB1 LEU 45 HG -0.03 -0.00 0.01 -0.04 1.64 1.58 2d2mB1 LEU 45 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.70 2d2mB1 LEU 45 HD23 0.10 0.05 0.09 -0.04 0.89 1.09 2d2mB1 PHE 46 H 0.22 0.37 -0.54 -0.55 8.34 7.84 2d2mB1 PHE 46 HA -0.06 0.20 0.88 -0.75 4.62 4.88 2d2mB1 PHE 46 HB2 -0.09 0.05 0.09 -0.04 3.15 3.16 2d2mB1 PHE 46 HB3 0.00 -0.09 0.08 -0.04 3.06 3.02 2d2mB1 PHE 46 HD2 -0.24 0.02 -0.04 -0.04 7.28 6.97 2d2mB1 PHE 46 HE2 0.53 0.07 -0.07 -0.04 7.38 7.87 2d2mB1 PHE 46 HZ 0.63 0.01 -0.07 -0.04 7.32 7.85 2d2mB1 SER 47 H -0.02 0.51 -0.33 -0.55 8.46 8.07 2d2mB1 SER 47 HA -0.03 -0.03 0.36 -0.75 4.49 4.03 2d2mB1 SER 47 HB2 -0.03 -0.02 0.10 -0.04 3.95 3.97 2d2mB1 SER 47 HB3 -0.03 0.10 0.14 -0.04 3.93 4.09 2d2mB1 ARG 48 H -0.01 0.08 -0.56 -0.55 8.46 7.42 2d2mB1 ARG 48 HA -0.00 0.20 0.67 -0.75 4.34 4.45 2d2mB1 ARG 48 HB2 -0.02 0.03 0.03 -0.04 1.90 1.90 2d2mB1 ARG 48 HB3 -0.02 -0.00 0.04 -0.04 1.80 1.77 2d2mB1 ARG 48 HG2 0.01 -0.01 -0.18 -0.04 1.67 1.44 2d2mB1 ARG 48 HG3 -0.00 0.01 0.03 -0.04 1.67 1.67 2d2mB1 ARG 48 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 2d2mB1 ARG 48 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.18 2d2mB1 VAL 49 H 0.03 0.14 -0.06 -0.55 8.24 7.80 2d2mB1 VAL 49 HA 0.05 0.16 0.59 -0.75 4.13 4.17 2d2mB1 VAL 49 HB 0.04 0.00 -0.09 -0.04 2.12 2.04 2d2mB1 VAL 49 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 2d2mB1 VAL 49 HG23 -0.12 -0.01 -0.10 -0.04 0.95 0.68 2d2mB1 ASN 50 H 0.03 0.12 -0.96 -0.55 8.53 7.17 2d2mB1 ASN 50 HA -0.03 0.09 0.20 -0.75 4.76 4.27 2d2mB1 ASN 50 HB2 0.01 0.08 -0.20 -0.04 2.88 2.73 2d2mB1 ASN 50 HB3 0.04 0.04 0.07 -0.04 2.79 2.91 2d2mB1 ASN 50 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 2d2mB1 ASN 50 HD22 -0.00 -0.04 0.03 -0.04 7.74 7.70 2d2mB1 GLY 51 H -0.03 0.76 -0.06 -0.55 8.43 8.55 2d2mB1 GLY 51 HA2 -1.20 0.06 0.19 -0.51 4.01 2.55 2d2mB1 GLY 51 HA3 -0.37 0.08 0.23 -0.51 4.01 3.43 2d2mB1 ASN 52 H -0.20 -0.02 -0.70 -0.55 8.53 7.06 2d2mB1 ASN 52 HA -0.27 0.14 0.46 -0.75 4.76 4.34 2d2mB1 ASN 52 HB2 -0.11 -0.03 -0.02 -0.04 2.88 2.68 2d2mB1 ASN 52 HB3 -0.11 0.03 -0.02 -0.04 2.79 2.64 2d2mB1 ASN 52 HD21 -0.08 0.01 -0.05 -0.04 7.03 6.88 2d2mB1 ASN 52 HD22 -0.08 0.01 -0.03 -0.04 7.74 7.61 2d2mB1 ASP 53 H -0.17 0.35 -0.17 -0.55 8.40 7.86 2d2mB1 ASP 53 HA -0.09 0.23 0.90 -0.75 4.63 4.91 2d2mB1 ASP 53 HB2 -0.06 0.01 0.00 -0.04 2.71 2.63 2d2mB1 ASP 53 HB3 -0.04 -0.03 0.21 -0.04 2.70 2.79 2d2mB1 ILE 54 H -0.22 0.35 -0.33 -0.55 8.25 7.50 2d2mB1 ILE 54 HA -0.33 0.05 0.20 -0.75 4.18 3.35 2d2mB1 ILE 54 HB -0.01 -0.03 -0.01 -0.04 1.89 1.80 2d2mB1 ILE 54 HG12 -0.43 -0.01 -0.01 -0.04 1.49 1.01 2d2mB1 ILE 54 HG13 -0.22 0.12 -0.01 -0.04 1.21 1.06 2d2mB1 ILE 54 HG23 0.17 -0.00 -0.15 -0.04 0.93 0.91 2d2mB1 ILE 54 HD13 0.21 -0.01 -0.09 -0.04 0.88 0.96 2d2mB1 ASP 55 H -0.00 0.01 -0.59 -0.55 8.40 7.27 2d2mB1 ASP 55 HA 0.07 0.13 0.58 -0.75 4.63 4.66 2d2mB1 ASP 55 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.65 2d2mB1 ASP 55 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 2d2mB1 SER 56 H 0.04 0.94 -0.01 -0.55 8.46 8.88 2d2mB1 SER 56 HA 0.03 0.07 0.48 -0.75 4.49 4.31 2d2mB1 SER 56 HB2 0.03 -0.13 0.15 -0.04 3.95 3.96 2d2mB1 SER 56 HB3 0.01 0.05 0.16 -0.04 3.93 4.11 2d2mB1 SER 57 H 0.03 0.14 0.17 -0.55 8.46 8.26 2d2mB1 SER 57 HA 0.04 0.13 0.43 -0.75 4.49 4.34 2d2mB1 SER 57 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 2d2mB1 SER 57 HB3 0.03 0.04 0.05 -0.04 3.93 4.00 2d2mB1 GLU 58 H 0.05 0.07 -0.07 -0.55 8.60 8.09 2d2mB1 GLU 58 HA 0.05 0.04 0.34 -0.75 4.29 3.97 2d2mB1 GLU 58 HB2 0.07 -0.03 -0.01 -0.04 2.09 2.07 2d2mB1 GLU 58 HB3 0.06 0.02 -0.05 -0.04 1.99 1.98 2d2mB1 GLU 58 HG2 0.03 0.10 -0.02 -0.04 2.34 2.40 2d2mB1 GLU 58 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 2d2mB1 PHE 59 H 0.18 0.08 -0.18 -0.55 8.34 7.87 2d2mB1 PHE 59 HA -0.01 -0.04 0.34 -0.75 4.62 4.16 2d2mB1 PHE 59 HB2 -0.09 0.16 -0.12 -0.04 3.15 3.06 2d2mB1 PHE 59 HB3 -0.08 0.15 -0.14 -0.04 3.06 2.95 2d2mB1 PHE 59 HD2 -0.24 0.09 -0.25 -0.04 7.28 6.84 2d2mB1 PHE 59 HE2 -1.14 -0.03 -0.06 -0.04 7.38 6.11 2d2mB1 PHE 59 HZ -2.41 0.01 -0.05 -0.04 7.32 4.84 2d2mB1 GLN 60 H 0.10 0.44 -0.42 -0.55 8.47 8.04 2d2mB1 GLN 60 HA 0.05 0.01 0.41 -0.75 4.36 4.08 2d2mB1 GLN 60 HB2 0.08 0.33 0.03 -0.04 2.15 2.54 2d2mB1 GLN 60 HB3 0.05 -0.04 0.04 -0.04 2.02 2.03 2d2mB1 GLN 60 HG2 0.06 -0.01 -0.01 -0.04 2.40 2.39 2d2mB1 GLN 60 HG3 0.06 -0.08 -0.03 -0.04 2.39 2.30 2d2mB1 GLN 60 HE21 0.16 -0.05 -0.02 -0.04 6.97 7.02 2d2mB1 GLN 60 HE22 0.12 0.19 0.04 -0.04 7.69 7.99 2d2mB1 ALA 61 H 0.04 0.74 -0.07 -0.55 8.40 8.55 2d2mB1 ALA 61 HA 0.03 -0.02 0.41 -0.75 4.34 4.01 2d2mB1 ALA 61 HB3 0.04 0.01 0.17 -0.04 1.41 1.59 2d2mB1 HIS 62 H 0.05 0.53 0.03 -0.55 8.41 8.48 2d2mB1 HIS 62 HA -0.04 -0.05 0.28 -0.75 4.63 4.07 2d2mB1 HIS 62 HB2 -0.11 -0.03 0.09 -0.04 3.26 3.18 2d2mB1 HIS 62 HB3 -0.50 0.12 0.16 -0.04 3.20 2.94 2d2mB1 HIS 62 HD2 -1.58 0.05 -0.16 -0.04 6.97 5.23 2d2mB1 HIS 62 HE1 0.24 0.04 -0.04 -0.04 7.75 7.94 2d2mB1 SER 63 H -0.32 1.05 -0.10 -0.55 8.46 8.54 2d2mB1 SER 63 HA 0.23 -0.06 0.41 -0.75 4.49 4.31 2d2mB1 SER 63 HB2 -0.27 0.02 0.07 -0.04 3.95 3.73 2d2mB1 SER 63 HB3 0.03 0.10 0.19 -0.04 3.93 4.21 2d2mB1 LEU 64 H 0.04 0.79 0.00 -0.55 8.37 8.65 2d2mB1 LEU 64 HA 0.14 -0.08 0.35 -0.75 4.35 4.01 2d2mB1 LEU 64 HB2 0.05 0.22 0.27 -0.04 1.64 2.14 2d2mB1 LEU 64 HB3 0.08 -0.10 0.00 -0.04 1.64 1.58 2d2mB1 LEU 64 HG 0.07 0.14 0.10 -0.04 1.64 1.91 2d2mB1 LEU 64 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.86 2d2mB1 LEU 64 HD23 0.10 -0.04 -0.10 -0.04 0.89 0.80 2d2mB1 ARG 65 H -0.00 0.61 -0.21 -0.55 8.46 8.31 2d2mB1 ARG 65 HA 0.05 -0.02 0.40 -0.75 4.34 4.01 2d2mB1 ARG 65 HB2 -0.06 0.12 0.09 -0.04 1.90 2.01 2d2mB1 ARG 65 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.68 2d2mB1 ARG 65 HG2 0.03 -0.03 0.01 -0.04 1.67 1.64 2d2mB1 ARG 65 HG3 0.03 -0.01 -0.06 -0.04 1.67 1.59 2d2mB1 ARG 65 HD2 0.04 0.02 -0.03 -0.04 3.22 3.20 2d2mB1 ARG 65 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 2d2mB1 VAL 66 H -0.06 0.71 -0.05 -0.55 8.24 8.29 2d2mB1 VAL 66 HA 0.05 -0.05 0.35 -0.75 4.13 3.74 2d2mB1 VAL 66 HB 0.24 0.19 0.18 -0.04 2.12 2.69 2d2mB1 VAL 66 HG13 0.22 -0.03 -0.10 -0.04 0.97 1.02 2d2mB1 VAL 66 HG23 0.04 0.08 0.04 -0.04 0.95 1.07 2d2mB1 LEU 67 H 0.16 0.52 -0.13 -0.55 8.37 8.38 2d2mB1 LEU 67 HA 0.20 -0.03 0.34 -0.75 4.35 4.10 2d2mB1 LEU 67 HB2 0.26 0.14 0.09 -0.04 1.64 2.10 2d2mB1 LEU 67 HB3 0.25 -0.02 -0.03 -0.04 1.64 1.79 2d2mB1 LEU 67 HG 0.25 -0.04 -0.02 -0.04 1.64 1.78 2d2mB1 LEU 67 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.97 2d2mB1 LEU 67 HD23 0.21 -0.02 -0.05 -0.04 0.89 0.98 2d2mB1 GLY 68 H 0.14 0.46 -0.45 -0.55 8.43 8.03 2d2mB1 GLY 68 HA2 0.23 -0.01 0.40 -0.51 4.01 4.13 2d2mB1 GLY 68 HA3 0.13 0.04 0.36 -0.51 4.01 4.04 2d2mB1 GLY 69 H 0.05 0.52 0.07 -0.55 8.43 8.53 2d2mB1 GLY 69 HA2 0.01 -0.01 0.41 -0.51 4.01 3.92 2d2mB1 GLY 69 HA3 0.01 0.06 0.34 -0.51 4.01 3.92 2d2mB1 LEU 70 H -0.03 0.71 -0.07 -0.55 8.37 8.44 2d2mB1 LEU 70 HA -0.21 -0.06 0.32 -0.75 4.35 3.65 2d2mB1 LEU 70 HB2 -0.06 0.00 0.07 -0.04 1.64 1.61 2d2mB1 LEU 70 HB3 -0.12 0.12 0.04 -0.04 1.64 1.65 2d2mB1 LEU 70 HG -0.97 0.00 -0.03 -0.04 1.64 0.60 2d2mB1 LEU 70 HD13 -0.17 -0.02 0.04 -0.04 0.93 0.73 2d2mB1 LEU 70 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2d2mB1 ASP 71 H -0.05 0.48 -0.75 -0.55 8.40 7.53 2d2mB1 ASP 71 HA -0.31 0.02 0.64 -0.75 4.63 4.23 2d2mB1 ASP 71 HB2 0.05 0.03 0.10 -0.04 2.71 2.86 2d2mB1 ASP 71 HB3 0.17 0.21 0.21 -0.04 2.70 3.25 2d2mB1 MET 72 H -0.03 0.53 0.07 -0.55 8.47 8.49 2d2mB1 MET 72 HA 0.01 0.03 0.45 -0.75 4.52 4.26 2d2mB1 MET 72 HB2 -0.03 0.06 0.21 -0.04 2.15 2.35 2d2mB1 MET 72 HB3 -0.01 -0.07 0.02 -0.04 2.03 1.93 2d2mB1 MET 72 HG2 0.04 -0.04 0.02 -0.04 2.63 2.61 2d2mB1 MET 72 HG3 0.03 0.22 0.10 -0.04 2.56 2.87 2d2mB1 MET 72 HE3 0.01 0.01 0.04 -0.04 2.10 2.12 2d2mB1 CYS 73 H -0.12 0.47 -0.05 -0.55 8.50 8.25 2d2mB1 CYS 73 HA -0.10 0.01 0.26 -0.75 4.58 3.99 2d2mB1 CYS 73 HB2 -0.22 0.08 0.04 -0.04 2.97 2.83 2d2mB1 CYS 73 HB3 -0.15 -0.01 -0.06 -0.04 2.97 2.70 2d2mB1 VAL 74 H -0.34 0.39 -0.31 -0.55 8.24 7.43 2d2mB1 VAL 74 HA -0.27 -0.02 0.34 -0.75 4.13 3.43 2d2mB1 VAL 74 HB -0.48 0.11 0.14 -0.04 2.12 1.84 2d2mB1 VAL 74 HG13 -0.18 -0.02 -0.14 -0.04 0.97 0.60 2d2mB1 VAL 74 HG23 -0.95 0.07 0.08 -0.04 0.95 0.12 2d2mB1 ALA 75 H -0.08 0.62 -0.17 -0.55 8.40 8.23 2d2mB1 ALA 75 HA 0.01 -0.02 0.40 -0.75 4.34 3.97 2d2mB1 ALA 75 HB3 0.05 0.00 0.15 -0.04 1.41 1.57 2d2mB1 SER 76 H -0.07 0.48 -0.47 -0.55 8.46 7.86 2d2mB1 SER 76 HA -0.03 0.03 0.79 -0.75 4.49 4.54 2d2mB1 SER 76 HB2 -0.03 0.01 -0.07 -0.04 3.95 3.82 2d2mB1 SER 76 HB3 -0.05 0.04 -0.04 -0.04 3.93 3.84 2d2mB1 LEU 77 H -0.09 0.52 -0.12 -0.55 8.37 8.12 2d2mB1 LEU 77 HA -0.09 -0.03 0.24 -0.75 4.35 3.72 2d2mB1 LEU 77 HB2 -0.11 0.14 0.11 -0.04 1.64 1.74 2d2mB1 LEU 77 HB3 -0.11 -0.11 -0.00 -0.04 1.64 1.37 2d2mB1 LEU 77 HG -0.18 0.16 0.08 -0.04 1.64 1.66 2d2mB1 LEU 77 HD13 -0.25 -0.02 -0.01 -0.04 0.93 0.61 2d2mB1 LEU 77 HD23 -0.14 -0.03 -0.06 -0.04 0.89 0.62 2d2mB1 ASP 78 H -0.05 0.14 -0.57 -0.55 8.40 7.37 2d2mB1 ASP 78 HA -0.04 0.04 0.52 -0.75 4.63 4.40 2d2mB1 ASP 78 HB2 -0.03 0.07 0.05 -0.04 2.71 2.76 2d2mB1 ASP 78 HB3 -0.02 -0.04 -0.06 -0.04 2.70 2.54 2d2mB1 ASP 79 H -0.03 0.36 -0.02 -0.55 8.40 8.16 2d2mB1 ASP 79 HA -0.02 0.07 0.77 -0.75 4.63 4.70 2d2mB1 ASP 79 HB2 -0.02 0.02 0.08 -0.04 2.71 2.76 2d2mB1 ASP 79 HB3 -0.02 0.06 0.24 -0.04 2.70 2.94 2d2mB1 VAL 80 H -0.03 0.24 0.10 -0.55 8.24 8.01 2d2mB1 VAL 80 HA -0.04 0.12 0.30 -0.75 4.13 3.75 2d2mB1 VAL 80 HB -0.03 -0.01 0.14 -0.04 2.12 2.18 2d2mB1 VAL 80 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 2d2mB1 VAL 80 HG23 -0.03 0.04 0.05 -0.04 0.95 0.97 2d2mB1 PRO 81 HA -0.02 0.06 0.42 -0.51 4.44 4.40 2d2mB1 PRO 81 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.27 2d2mB1 PRO 81 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 2d2mB1 PRO 81 HG2 -0.01 0.06 0.06 -0.04 2.03 2.10 2d2mB1 PRO 81 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 2d2mB1 PRO 81 HD2 -0.02 0.06 0.03 -0.04 3.68 3.71 2d2mB1 PRO 81 HD3 -0.02 0.11 0.16 -0.04 3.65 3.86 2d2mB1 VAL 82 H -0.02 0.16 -0.23 -0.55 8.24 7.60 2d2mB1 VAL 82 HA -0.01 0.03 0.41 -0.75 4.13 3.80 2d2mB1 VAL 82 HB -0.02 0.12 0.09 -0.04 2.12 2.28 2d2mB1 VAL 82 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 2d2mB1 VAL 82 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 2d2mB1 LEU 83 H -0.03 0.50 -0.17 -0.55 8.37 8.12 2d2mB1 LEU 83 HA -0.04 -0.03 0.33 -0.75 4.35 3.86 2d2mB1 LEU 83 HB2 -0.05 0.13 -0.11 -0.04 1.64 1.57 2d2mB1 LEU 83 HB3 -0.04 0.12 0.13 -0.04 1.64 1.81 2d2mB1 LEU 83 HG -0.06 -0.01 -0.27 -0.04 1.64 1.26 2d2mB1 LEU 83 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 2d2mB1 LEU 83 HD23 -0.07 0.00 -0.15 -0.04 0.89 0.63 2d2mB1 ASN 84 H -0.03 0.65 -0.11 -0.55 8.53 8.50 2d2mB1 ASN 84 HA -0.03 0.02 0.35 -0.75 4.76 4.34 2d2mB1 ASN 84 HB2 -0.02 0.17 0.19 -0.04 2.88 3.18 2d2mB1 ASN 84 HB3 -0.02 -0.04 -0.00 -0.04 2.79 2.69 2d2mB1 ASN 84 HD21 -0.03 -0.04 -0.07 -0.04 7.03 6.86 2d2mB1 ASN 84 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.64 2d2mB1 ALA 85 H -0.02 0.44 -0.12 -0.55 8.40 8.15 2d2mB1 ALA 85 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 2d2mB1 ALA 85 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2d2mB1 LEU 86 H -0.02 0.59 -0.22 -0.55 8.37 8.17 2d2mB1 LEU 86 HA -0.01 -0.03 0.46 -0.75 4.35 4.01 2d2mB1 LEU 86 HB2 -0.03 0.17 0.18 -0.04 1.64 1.92 2d2mB1 LEU 86 HB3 -0.03 -0.09 -0.02 -0.04 1.64 1.46 2d2mB1 LEU 86 HG -0.02 0.19 -0.04 -0.04 1.64 1.73 2d2mB1 LEU 86 HD13 -0.03 -0.03 -0.19 -0.04 0.93 0.64 2d2mB1 LEU 86 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 2d2mB1 LEU 87 H -0.03 0.79 0.00 -0.55 8.37 8.58 2d2mB1 LEU 87 HA -0.04 -0.07 0.35 -0.75 4.35 3.84 2d2mB1 LEU 87 HB2 -0.04 0.13 0.14 -0.04 1.64 1.83 2d2mB1 LEU 87 HB3 -0.06 -0.08 -0.08 -0.04 1.64 1.38 2d2mB1 LEU 87 HG -0.06 0.06 0.02 -0.04 1.64 1.62 2d2mB1 LEU 87 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 2d2mB1 LEU 87 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.72 2d2mB1 ALA 88 H -0.02 0.55 -0.21 -0.55 8.40 8.17 2d2mB1 ALA 88 HA -0.02 0.10 0.41 -0.75 4.34 4.07 2d2mB1 ALA 88 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2d2mB1 ARG 89 H 0.00 0.50 -0.08 -0.55 8.46 8.33 2d2mB1 ARG 89 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 2d2mB1 ARG 89 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 2d2mB1 ARG 89 HB3 0.01 0.11 0.19 -0.04 1.80 2.07 2d2mB1 ARG 89 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.60 2d2mB1 ARG 89 HG3 0.03 -0.00 -0.23 -0.04 1.67 1.43 2d2mB1 ARG 89 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 2d2mB1 ARG 89 HD3 0.02 0.00 0.05 -0.04 3.22 3.25 2d2mB1 LEU 90 H 0.02 0.50 -0.09 -0.55 8.37 8.26 2d2mB1 LEU 90 HA 0.12 -0.05 0.35 -0.75 4.35 4.02 2d2mB1 LEU 90 HB2 -0.02 0.14 0.11 -0.04 1.64 1.83 2d2mB1 LEU 90 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.50 2d2mB1 LEU 90 HG 0.02 0.09 0.08 -0.04 1.64 1.78 2d2mB1 LEU 90 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2d2mB1 LEU 90 HD23 0.06 -0.03 -0.00 -0.04 0.89 0.87 2d2mB1 ASN 91 H 0.00 0.80 -0.19 -0.55 8.53 8.60 2d2mB1 ASN 91 HA 0.00 0.03 0.49 -0.75 4.76 4.53 2d2mB1 ASN 91 HB2 -0.05 0.33 0.46 -0.04 2.88 3.58 2d2mB1 ASN 91 HB3 -0.01 0.07 0.34 -0.04 2.79 3.15 2d2mB1 ASN 91 HD21 -0.03 -0.17 -0.02 -0.04 7.03 6.78 2d2mB1 ASN 91 HD22 -0.06 0.24 -0.06 -0.04 7.74 7.81 2d2mB1 SER 92 H 0.04 0.59 -0.07 -0.55 8.46 8.47 2d2mB1 SER 92 HA 0.04 0.02 0.57 -0.75 4.49 4.36 2d2mB1 SER 92 HB2 0.02 -0.11 0.16 -0.04 3.95 3.99 2d2mB1 SER 92 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 2d2mB1 GLN 93 H 0.13 0.62 -0.40 -0.55 8.47 8.27 2d2mB1 GLN 93 HA 0.01 0.04 0.76 -0.75 4.36 4.42 2d2mB1 GLN 93 HB2 0.14 0.13 0.14 -0.04 2.15 2.53 2d2mB1 GLN 93 HB3 -0.02 -0.13 0.15 -0.04 2.02 1.98 2d2mB1 GLN 93 HG2 0.03 -0.07 -0.06 -0.04 2.40 2.25 2d2mB1 GLN 93 HG3 0.06 0.55 -0.06 -0.04 2.39 2.91 2d2mB1 GLN 93 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.86 2d2mB1 GLN 93 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 2d2mB1 HIS 94 H 0.21 0.47 -0.16 -0.55 8.41 8.39 2d2mB1 HIS 94 HA 0.04 0.02 0.85 -0.75 4.63 4.78 2d2mB1 HIS 94 HB2 0.10 0.23 0.04 -0.04 3.26 3.59 2d2mB1 HIS 94 HB3 0.16 -0.07 0.08 -0.04 3.20 3.32 2d2mB1 HIS 94 HD2 0.03 -0.06 -0.03 -0.04 6.97 6.85 2d2mB1 HIS 94 HE1 0.03 -0.07 -0.07 -0.04 7.75 7.59 2d2mB1 ASP 95 H 0.09 0.08 -0.07 -0.55 8.40 7.95 2d2mB1 ASP 95 HA 0.05 0.11 0.45 -0.75 4.63 4.50 2d2mB1 ASP 95 HB2 0.03 0.07 0.16 -0.04 2.71 2.93 2d2mB1 ASP 95 HB3 0.03 0.07 0.21 -0.04 2.70 2.97 2d2mB1 SER 96 H 0.02 0.02 -0.39 -0.55 8.46 7.56 2d2mB1 SER 96 HA 0.01 0.09 0.52 -0.75 4.49 4.36 2d2mB1 SER 96 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.89 2d2mB1 SER 96 HB3 -0.01 -0.05 -0.02 -0.04 3.93 3.81 2d2mB1 ARG 97 H -0.02 0.02 -0.05 -0.55 8.46 7.86 2d2mB1 ARG 97 HA -0.03 -0.06 0.35 -0.75 4.34 3.85 2d2mB1 ARG 97 HB2 -0.01 0.12 0.11 -0.04 1.90 2.08 2d2mB1 ARG 97 HB3 -0.06 -0.07 0.05 -0.04 1.80 1.68 2d2mB1 ARG 97 HG2 -0.16 0.01 0.09 -0.04 1.67 1.56 2d2mB1 ARG 97 HG3 -0.10 -0.03 0.11 -0.04 1.67 1.61 2d2mB1 ARG 97 HD2 -0.05 -0.16 0.10 -0.04 3.22 3.07 2d2mB1 ARG 97 HD3 -0.12 0.14 0.16 -0.04 3.22 3.36 2d2mB1 GLY 98 H -0.02 0.04 0.12 -0.55 8.43 8.03 2d2mB1 GLY 98 HA2 0.03 0.25 0.55 -0.51 4.01 4.32 2d2mB1 GLY 98 HA3 0.01 -0.07 0.39 -0.51 4.01 3.83 2d2mB1 ILE 99 H 0.05 0.34 -0.85 -0.55 8.25 7.25 2d2mB1 ILE 99 HA 0.05 -0.03 0.32 -0.75 4.18 3.77 2d2mB1 ILE 99 HB 0.23 0.12 0.02 -0.04 1.89 2.21 2d2mB1 ILE 99 HG12 0.07 0.08 -0.07 -0.04 1.49 1.52 2d2mB1 ILE 99 HG13 0.16 0.01 0.00 -0.04 1.21 1.34 2d2mB1 ILE 99 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 2d2mB1 ILE 99 HD13 -0.07 -0.03 -0.04 -0.04 0.88 0.71 2d2mB1 PRO 100 HA 0.08 0.09 0.49 -0.51 4.44 4.59 2d2mB1 PRO 100 HB2 0.10 -0.08 -0.08 -0.04 2.28 2.17 2d2mB1 PRO 100 HB3 0.07 0.01 0.06 -0.04 2.02 2.12 2d2mB1 PRO 100 HG2 0.08 0.02 0.02 -0.04 2.03 2.11 2d2mB1 PRO 100 HG3 0.06 0.14 0.09 -0.04 2.03 2.28 2d2mB1 PRO 100 HD2 0.09 0.01 0.17 -0.04 3.68 3.91 2d2mB1 PRO 100 HD3 0.06 0.16 0.21 -0.04 3.65 4.04 2d2mB1 ALA 101 H 0.08 0.17 0.17 -0.55 8.40 8.28 2d2mB1 ALA 101 HA 0.13 0.18 0.39 -0.75 4.34 4.29 2d2mB1 ALA 101 HB3 0.05 0.01 0.11 -0.04 1.41 1.55 2d2mB1 ALA 102 H 0.09 0.10 -0.16 -0.55 8.40 7.88 2d2mB1 ALA 102 HA 0.10 0.08 0.35 -0.75 4.34 4.11 2d2mB1 ALA 102 HB3 0.07 0.01 0.07 -0.04 1.41 1.53 2d2mB1 GLY 103 H 0.19 0.52 -1.11 -0.55 8.43 7.48 2d2mB1 GLY 103 HA2 0.12 0.07 0.58 -0.51 4.01 4.27 2d2mB1 GLY 103 HA3 0.07 0.14 0.25 -0.51 4.01 3.96 2d2mB1 TYR 104 H 0.40 0.35 0.10 -0.55 8.29 8.59 2d2mB1 TYR 104 HA 0.09 0.02 0.42 -0.75 4.56 4.33 2d2mB1 TYR 104 HB2 0.02 0.12 0.13 -0.04 3.06 3.29 2d2mB1 TYR 104 HB3 -0.00 -0.06 0.02 -0.04 2.98 2.90 2d2mB1 TYR 104 HD2 -0.05 0.03 0.09 -0.04 7.15 7.17 2d2mB1 TYR 104 HE2 -0.15 0.06 -0.10 -0.04 6.85 6.62 2d2mB1 PRO 105 HA 0.11 0.04 0.35 -0.51 4.44 4.43 2d2mB1 PRO 105 HB2 0.09 0.07 -0.05 -0.04 2.28 2.35 2d2mB1 PRO 105 HB3 0.07 0.02 0.00 -0.04 2.02 2.08 2d2mB1 PRO 105 HG2 0.09 0.03 -0.02 -0.04 2.03 2.09 2d2mB1 PRO 105 HG3 0.09 0.03 0.00 -0.04 2.03 2.11 2d2mB1 PRO 105 HD2 0.17 -0.02 -0.35 -0.04 3.68 3.43 2d2mB1 PRO 105 HD3 0.25 0.17 0.16 -0.04 3.65 4.19 2d2mB1 ALA 106 H 0.11 0.29 -0.49 -0.55 8.40 7.77 2d2mB1 ALA 106 HA 0.05 0.00 0.35 -0.75 4.34 3.99 2d2mB1 ALA 106 HB3 0.09 0.08 0.11 -0.04 1.41 1.65 2d2mB1 PHE 107 H 0.19 0.71 0.01 -0.55 8.34 8.69 2d2mB1 PHE 107 HA -0.12 -0.00 0.39 -0.75 4.62 4.13 2d2mB1 PHE 107 HB2 -0.08 0.07 0.09 -0.04 3.15 3.19 2d2mB1 PHE 107 HB3 -0.06 0.07 0.16 -0.04 3.06 3.19 2d2mB1 PHE 107 HD2 -0.10 0.02 -0.20 -0.04 7.28 6.96 2d2mB1 PHE 107 HE2 -0.39 -0.00 -0.07 -0.04 7.38 6.88 2d2mB1 PHE 107 HZ -0.25 0.01 -0.08 -0.04 7.32 6.96 2d2mB1 VAL 108 H 0.22 0.79 -0.13 -0.55 8.24 8.57 2d2mB1 VAL 108 HA 0.18 -0.05 0.39 -0.75 4.13 3.90 2d2mB1 VAL 108 HB 0.11 0.18 0.11 -0.04 2.12 2.48 2d2mB1 VAL 108 HG13 0.11 -0.03 -0.14 -0.04 0.97 0.88 2d2mB1 VAL 108 HG23 0.16 0.04 0.00 -0.04 0.95 1.11 2d2mB1 ALA 109 H 0.03 0.54 -0.25 -0.55 8.40 8.16 2d2mB1 ALA 109 HA 0.00 -0.03 0.41 -0.75 4.34 3.96 2d2mB1 ALA 109 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2d2mB1 SER 110 H -0.15 0.59 -0.07 -0.55 8.46 8.28 2d2mB1 SER 110 HA -0.18 0.02 0.47 -0.75 4.49 4.04 2d2mB1 SER 110 HB2 -0.54 0.10 0.22 -0.04 3.95 3.69 2d2mB1 SER 110 HB3 -0.36 0.09 0.23 -0.04 3.93 3.85 2d2mB1 ALA 111 H -0.31 0.71 -0.02 -0.55 8.40 8.23 2d2mB1 ALA 111 HA -0.27 0.02 0.50 -0.75 4.34 3.84 2d2mB1 ALA 111 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 2d2mB1 ILE 112 H -0.01 0.64 0.06 -0.55 8.25 8.38 2d2mB1 ILE 112 HA -0.15 -0.05 0.25 -0.75 4.18 3.48 2d2mB1 ILE 112 HB 0.02 0.13 0.05 -0.04 1.89 2.05 2d2mB1 ILE 112 HG12 0.40 -0.09 -0.03 -0.04 1.49 1.73 2d2mB1 ILE 112 HG13 0.15 0.23 0.16 -0.04 1.21 1.72 2d2mB1 ILE 112 HG23 0.21 -0.03 -0.07 -0.04 0.93 1.00 2d2mB1 ILE 112 HD13 0.19 -0.03 -0.14 -0.04 0.88 0.86 2d2mB1 SER 113 H -0.17 0.20 -1.06 -0.55 8.46 6.89 2d2mB1 SER 113 HA -0.27 -0.03 0.48 -0.75 4.49 3.91 2d2mB1 SER 113 HB2 -0.13 0.12 0.12 -0.04 3.95 4.01 2d2mB1 SER 113 HB3 -0.17 0.12 0.21 -0.04 3.93 4.05 2d2mB1 ALA 114 H -0.22 0.67 0.11 -0.55 8.40 8.40 2d2mB1 ALA 114 HA -0.18 -0.01 0.39 -0.75 4.34 3.78 2d2mB1 ALA 114 HB3 -0.17 -0.00 0.12 -0.04 1.41 1.31 2d2mB1 VAL 115 H -0.23 0.50 -0.04 -0.55 8.24 7.92 2d2mB1 VAL 115 HA -0.18 0.01 0.27 -0.75 4.13 3.48 2d2mB1 VAL 115 HB -0.68 0.06 -0.07 -0.04 2.12 1.39 2d2mB1 VAL 115 HG13 -0.49 -0.00 -0.24 -0.04 0.97 0.20 2d2mB1 VAL 115 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 2d2mB1 ARG 116 H -0.63 0.36 -0.62 -0.55 8.46 7.01 2d2mB1 ARG 116 HA -0.76 -0.02 0.24 -0.75 4.34 3.05 2d2mB1 ARG 116 HB2 -1.58 0.06 0.08 -0.04 1.90 0.42 2d2mB1 ARG 116 HB3 -0.57 0.26 0.16 -0.04 1.80 1.60 2d2mB1 ARG 116 HG2 -0.35 -0.01 -0.24 -0.04 1.67 1.03 2d2mB1 ARG 116 HG3 -0.57 -0.11 -0.10 -0.04 1.67 0.85 2d2mB1 ARG 116 HD2 -0.57 -0.05 -0.03 -0.04 3.22 2.53 2d2mB1 ARG 116 HD3 -0.37 0.07 -0.01 -0.04 3.22 2.87 2d2mB1 ALA 117 H -0.28 0.58 0.01 -0.55 8.40 8.17 2d2mB1 ALA 117 HA -0.14 -0.07 0.42 -0.75 4.34 3.79 2d2mB1 ALA 117 HB3 -0.13 0.01 0.11 -0.04 1.41 1.36 2d2mB1 THR 118 H -0.17 0.51 -0.33 -0.55 8.28 7.74 2d2mB1 THR 118 HA -0.08 0.03 0.48 -0.75 4.39 4.07 2d2mB1 THR 118 HB -0.12 0.04 0.10 -0.04 4.32 4.30 2d2mB1 THR 118 HG23 -0.08 0.01 -0.09 -0.04 1.22 1.02 2d2mB1 VAL 119 H -0.10 0.81 0.09 -0.55 8.24 8.49 2d2mB1 VAL 119 HA -0.01 0.10 0.59 -0.75 4.13 4.05 2d2mB1 VAL 119 HB 0.08 -0.08 0.15 -0.04 2.12 2.22 2d2mB1 VAL 119 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.93 2d2mB1 VAL 119 HG23 0.07 0.15 -0.11 -0.04 0.95 1.03 2d2mB1 GLY 120 H -0.08 0.20 -0.68 -0.55 8.43 7.32 2d2mB1 GLY 120 HA2 -0.05 0.00 0.34 -0.51 4.01 3.79 2d2mB1 GLY 120 HA3 -0.02 0.04 0.44 -0.51 4.01 3.97 2d2mB1 ALA 121 H -0.05 0.14 0.06 -0.55 8.40 8.00 2d2mB1 ALA 121 HA 0.03 0.09 0.42 -0.75 4.34 4.13 2d2mB1 ALA 121 HB3 -0.03 0.00 0.16 -0.04 1.41 1.50 2d2mB1 ARG 122 H 0.06 0.80 -0.57 -0.55 8.46 8.20 2d2mB1 ARG 122 HA 0.04 0.03 0.42 -0.75 4.34 4.07 2d2mB1 ARG 122 HB2 0.04 -0.04 0.11 -0.04 1.90 1.97 2d2mB1 ARG 122 HB3 0.03 0.00 0.05 -0.04 1.80 1.84 2d2mB1 ARG 122 HG2 0.06 0.37 0.10 -0.04 1.67 2.16 2d2mB1 ARG 122 HG3 0.09 -0.09 0.04 -0.04 1.67 1.67 2d2mB1 ARG 122 HD2 0.06 0.02 0.05 -0.04 3.22 3.31 2d2mB1 ARG 122 HD3 0.05 -0.07 0.05 -0.04 3.22 3.21 2d2mB1 SER 123 H 0.06 0.61 0.13 -0.55 8.46 8.72 2d2mB1 SER 123 HA 0.06 0.01 0.27 -0.75 4.49 4.08 2d2mB1 SER 123 HB2 0.04 0.26 0.06 -0.04 3.95 4.27 2d2mB1 SER 123 HB3 0.04 -0.07 0.16 -0.04 3.93 4.02 2d2mB1 PHE 124 H 0.20 0.06 -0.30 -0.55 8.34 7.76 2d2mB1 PHE 124 HA 0.05 0.09 0.25 -0.75 4.62 4.26 2d2mB1 PHE 124 HB2 -0.05 0.07 -0.01 -0.04 3.15 3.12 2d2mB1 PHE 124 HB3 -0.03 -0.05 0.05 -0.04 3.06 2.99 2d2mB1 PHE 124 HD2 -0.08 0.01 -0.19 -0.04 7.28 6.98 2d2mB1 PHE 124 HE2 -0.51 -0.01 -0.18 -0.04 7.38 6.64 2d2mB1 PHE 124 HZ -1.50 -0.02 -0.07 -0.04 7.32 5.69 2d2mB1 ASP 125 H -0.29 0.20 0.12 -0.55 8.40 7.88 2d2mB1 ASP 125 HA -0.03 0.14 0.58 -0.75 4.63 4.57 2d2mB1 ASP 125 HB2 -0.04 0.19 0.15 -0.04 2.71 2.97 2d2mB1 ASP 125 HB3 -0.06 -0.01 0.22 -0.04 2.70 2.81 2d2mB1 ASN 126 H 0.08 0.48 0.15 -0.55 8.53 8.70 2d2mB1 ASN 126 HA 0.24 0.08 0.31 -0.75 4.76 4.64 2d2mB1 ASN 126 HB2 0.12 0.02 0.12 -0.04 2.88 3.10 2d2mB1 ASN 126 HB3 0.13 0.01 -0.05 -0.04 2.79 2.84 2d2mB1 ASN 126 HD21 0.10 0.06 -0.04 -0.04 7.03 7.11 2d2mB1 ASN 126 HD22 0.13 -0.02 -0.03 -0.04 7.74 7.77 2d2mB1 ASP 127 H 0.04 0.13 -0.18 -0.55 8.40 7.84 2d2mB1 ASP 127 HA 0.05 0.10 0.43 -0.75 4.63 4.46 2d2mB1 ASP 127 HB2 0.01 -0.03 0.06 -0.04 2.71 2.72 2d2mB1 ASP 127 HB3 0.01 0.06 -0.04 -0.04 2.70 2.69 2d2mB1 ALA 128 H -0.01 0.11 -0.25 -0.55 8.40 7.71 2d2mB1 ALA 128 HA -0.07 0.05 0.39 -0.75 4.34 3.96 2d2mB1 ALA 128 HB3 -0.11 0.03 0.08 -0.04 1.41 1.37 2d2mB1 TRP 129 H 0.15 0.57 -0.09 -0.55 7.97 8.05 2d2mB1 TRP 129 HA -0.04 0.07 0.40 -0.75 4.62 4.29 2d2mB1 TRP 129 HB2 -0.05 0.04 0.08 -0.04 3.23 3.25 2d2mB1 TRP 129 HB3 0.12 -0.00 -0.05 -0.04 3.23 3.26 2d2mB1 TRP 129 HD1 -0.74 0.04 -0.08 -0.04 7.22 6.40 2d2mB1 TRP 129 HE1 -0.15 0.03 -0.09 -0.04 10.20 9.96 2d2mB1 TRP 129 HE3 0.10 -0.05 -0.03 -0.04 7.59 7.57 2d2mB1 TRP 129 HZ2 0.25 -0.07 -0.06 -0.04 7.44 7.52 2d2mB1 TRP 129 HZ3 0.09 0.00 -0.05 -0.04 7.13 7.13 2d2mB1 TRP 129 HH2 0.59 0.03 -0.01 -0.04 7.19 7.76 2d2mB1 ASN 130 H 0.19 0.78 -0.05 -0.55 8.53 8.91 2d2mB1 ASN 130 HA 0.14 0.02 0.42 -0.75 4.76 4.58 2d2mB1 ASN 130 HB2 0.09 0.11 0.17 -0.04 2.88 3.20 2d2mB1 ASN 130 HB3 0.07 -0.03 -0.04 -0.04 2.79 2.75 2d2mB1 ASN 130 HD21 0.14 -0.04 -0.02 -0.04 7.03 7.07 2d2mB1 ASN 130 HD22 0.15 0.32 0.03 -0.04 7.74 8.20 2d2mB1 SER 131 H 0.02 0.71 -0.10 -0.55 8.46 8.55 2d2mB1 SER 131 HA -0.00 -0.01 0.30 -0.75 4.49 4.03 2d2mB1 SER 131 HB2 -0.01 0.18 0.09 -0.04 3.95 4.17 2d2mB1 SER 131 HB3 -0.05 -0.00 -0.01 -0.04 3.93 3.83 2d2mB1 CYS 132 H -0.07 0.45 -0.49 -0.55 8.50 7.84 2d2mB1 CYS 132 HA -0.10 0.07 0.73 -0.75 4.58 4.53 2d2mB1 CYS 132 HB2 -0.29 0.10 0.10 -0.04 2.97 2.85 2d2mB1 CYS 132 HB3 -0.23 -0.02 -0.02 -0.04 2.97 2.66 2d2mB1 MET 133 H 0.00 0.97 0.19 -0.55 8.47 9.08 2d2mB1 MET 133 HA -0.02 0.01 0.43 -0.75 4.52 4.19 2d2mB1 MET 133 HB2 0.14 0.07 0.17 -0.04 2.15 2.48 2d2mB1 MET 133 HB3 0.12 -0.08 0.02 -0.04 2.03 2.04 2d2mB1 MET 133 HG2 0.33 0.09 0.07 -0.04 2.63 3.08 2d2mB1 MET 133 HG3 0.33 -0.06 0.01 -0.04 2.56 2.80 2d2mB1 MET 133 HE3 0.15 -0.02 0.05 -0.04 2.10 2.24 2d2mB1 ASN 134 H 0.01 0.61 -0.38 -0.55 8.53 8.23 2d2mB1 ASN 134 HA 0.02 -0.00 0.51 -0.75 4.76 4.53 2d2mB1 ASN 134 HB2 0.00 0.18 0.05 -0.04 2.88 3.07 2d2mB1 ASN 134 HB3 -0.00 -0.05 -0.05 -0.04 2.79 2.65 2d2mB1 ASN 134 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.90 2d2mB1 ASN 134 HD22 0.02 -0.00 -0.11 -0.04 7.74 7.61 2d2mB1 GLN 135 H -0.04 0.30 -0.18 -0.55 8.47 8.01 2d2mB1 GLN 135 HA -0.04 -0.01 0.36 -0.75 4.36 3.92 2d2mB1 GLN 135 HB2 -0.06 0.06 0.24 -0.04 2.15 2.35 2d2mB1 GLN 135 HB3 -0.07 0.14 0.14 -0.04 2.02 2.19 2d2mB1 GLN 135 HG2 -0.06 -0.00 -0.05 -0.04 2.40 2.24 2d2mB1 GLN 135 HG3 -0.05 -0.05 0.08 -0.04 2.39 2.33 2d2mB1 GLN 135 HE21 -0.07 0.06 0.01 -0.04 6.97 6.94 2d2mB1 GLN 135 HE22 -0.07 -0.02 -0.04 -0.04 7.69 7.52 2d2mB1 ILE 136 H -0.06 0.29 -0.60 -0.55 8.25 7.34 2d2mB1 ILE 136 HA -0.08 0.05 0.35 -0.75 4.18 3.75 2d2mB1 ILE 136 HB -0.05 0.11 0.17 -0.04 1.89 2.08 2d2mB1 ILE 136 HG12 -0.12 -0.04 -0.08 -0.04 1.49 1.21 2d2mB1 ILE 136 HG13 -0.10 0.36 0.06 -0.04 1.21 1.49 2d2mB1 ILE 136 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.63 2d2mB1 ILE 136 HD13 -0.16 -0.03 -0.05 -0.04 0.88 0.60 2d2mB1 VAL 137 H -0.02 0.49 0.09 -0.55 8.24 8.24 2d2mB1 VAL 137 HA -0.04 -0.01 0.37 -0.75 4.13 3.69 2d2mB1 VAL 137 HB 0.01 0.08 0.16 -0.04 2.12 2.33 2d2mB1 VAL 137 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 2d2mB1 VAL 137 HG23 0.11 0.03 0.06 -0.04 0.95 1.11 2d2mB1 SER 138 H -0.06 0.56 -0.34 -0.55 8.46 8.07 2d2mB1 SER 138 HA -0.10 -0.12 0.30 -0.75 4.49 3.82 2d2mB1 SER 138 HB2 -0.06 0.20 0.02 -0.04 3.95 4.07 2d2mB1 SER 138 HB3 -0.06 -0.07 -0.02 -0.04 3.93 3.74 2d2mB1 GLY 139 H -0.08 0.45 -0.24 -0.55 8.43 8.01 2d2mB1 GLY 139 HA2 -0.07 0.01 0.38 -0.51 4.01 3.83 2d2mB1 GLY 139 HA3 -0.07 -0.03 0.25 -0.51 4.01 3.65 2d2mB1 ILE 140 H -0.13 0.32 -0.20 -0.55 8.25 7.69 2d2mB1 ILE 140 HA -0.10 0.12 0.66 -0.75 4.18 4.11 2d2mB1 ILE 140 HB -0.15 -0.06 0.14 -0.04 1.89 1.77 2d2mB1 ILE 140 HG12 -0.10 0.00 -0.07 -0.04 1.49 1.28 2d2mB1 ILE 140 HG13 -0.10 0.08 -0.06 -0.04 1.21 1.09 2d2mB1 ILE 140 HG23 -0.29 -0.01 -0.27 -0.04 0.93 0.32 2d2mB1 ILE 140 HD13 -0.14 -0.03 -0.10 -0.04 0.88 0.56 2d2mB1 SER 141 H -0.45 0.38 0.09 -0.55 8.46 7.93 2d2mB1 SER 141 HA -0.52 0.11 0.52 -0.75 4.49 3.84 2d2mB1 SER 141 HB2 -0.72 0.06 0.01 -0.04 3.95 3.26 2d2mB1 SER 141 HB3 -2.63 -0.11 0.08 -0.04 3.93 1.22 2d2mB1 GLY 142 H -0.24 -0.04 -0.05 -0.55 8.43 7.55 2d2mB1 GLY 142 HA2 -0.10 0.02 0.19 -0.51 4.01 3.61 2d2mB1 GLY 142 HA3 -0.10 0.20 0.24 -0.51 4.01 3.84