============================================================================= 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 11 1.040 -1.790 -17.282 -0.613 -99.200 -91.000 TRP6 11 1.020 -2.965 -16.497 -2.502 -99.200 -91.000 TYR 24 0.840 -11.123 -2.295 5.867 -99.200 -91.000 TRP 40 1.040 -6.155 -14.059 -5.038 -99.200 -91.000 TRP6 40 1.020 -7.825 -14.498 -3.430 -99.200 -91.000 TYR 43 0.840 -7.712 -2.535 -7.915 -99.200 -91.000 HIS 47 0.900 -12.103 9.444 0.863 -99.200 -91.000 TYR 58 0.840 -6.847 18.945 -4.755 -99.200 -91.000 PHE 61 1.000 -2.915 7.161 -0.360 -99.200 -91.000 TYR 71 0.840 -0.012 -11.770 1.434 -99.200 -91.000 HIS 73 0.900 5.892 -17.840 2.241 -99.200 -91.000 HIS 92 0.900 11.186 8.171 -2.440 -99.200 -91.000 HIS 100 0.900 9.521 -0.388 8.009 -99.200 -91.000 TYR 112 0.840 -6.913 -4.731 10.006 -99.200 -91.000 HIS 129 0.900 -1.835 25.374 -0.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmfA6 GLY 1 HA2 -0.03 -0.08 0.20 -0.51 4.01 3.59 2dmfA6 GLY 1 HA3 -0.02 -0.03 0.16 -0.51 4.01 3.61 2dmfA6 SER 2 H -0.03 0.16 0.01 -0.55 8.46 8.05 2dmfA6 SER 2 HA 0.00 0.18 0.94 -0.75 4.49 4.86 2dmfA6 SER 2 HB2 -0.01 0.00 0.19 -0.04 3.95 4.09 2dmfA6 SER 2 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 2dmfA6 SER 3 H 0.02 0.26 0.04 -0.55 8.46 8.23 2dmfA6 SER 3 HA 0.04 0.21 0.75 -0.75 4.49 4.73 2dmfA6 SER 3 HB2 0.04 -0.03 0.10 -0.04 3.95 4.03 2dmfA6 SER 3 HB3 -0.07 0.02 -0.21 -0.04 3.93 3.63 2dmfA6 GLY 4 H 0.20 0.29 0.20 -0.55 8.43 8.57 2dmfA6 GLY 4 HA2 0.13 0.11 0.45 -0.51 4.01 4.19 2dmfA6 GLY 4 HA3 0.09 0.04 0.34 -0.51 4.01 3.97 2dmfA6 SER 5 H 0.09 0.20 0.07 -0.55 8.46 8.27 2dmfA6 SER 5 HA 0.06 0.22 0.91 -0.75 4.49 4.92 2dmfA6 SER 5 HB2 0.20 -0.02 -0.06 -0.04 3.95 4.03 2dmfA6 SER 5 HB3 0.09 0.01 0.13 -0.04 3.93 4.12 2dmfA6 SER 6 H 0.02 0.12 -0.15 -0.55 8.46 7.90 2dmfA6 SER 6 HA -0.02 0.08 0.34 -0.75 4.49 4.15 2dmfA6 SER 6 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 2dmfA6 SER 6 HB3 -0.02 0.05 -0.04 -0.04 3.93 3.87 2dmfA6 GLY 7 H -0.11 0.05 -0.21 -0.55 8.43 7.61 2dmfA6 GLY 7 HA2 -0.12 -0.02 0.30 -0.51 4.01 3.65 2dmfA6 GLY 7 HA3 -0.26 0.03 0.24 -0.51 4.01 3.51 2dmfA6 GLU 8 H -0.19 0.30 -0.45 -0.55 8.60 7.72 2dmfA6 GLU 8 HA -0.08 0.07 0.48 -0.75 4.29 4.01 2dmfA6 GLU 8 HB2 -0.08 -0.22 0.18 -0.04 2.09 1.93 2dmfA6 GLU 8 HB3 -0.13 0.15 0.03 -0.04 1.99 2.00 2dmfA6 GLU 8 HG2 -0.46 -0.15 -0.26 -0.04 2.34 1.43 2dmfA6 GLU 8 HG3 -0.22 0.09 -0.28 -0.04 2.34 1.88 2dmfA6 GLU 9 H -0.03 0.06 0.18 -0.55 8.60 8.27 2dmfA6 GLU 9 HA 0.01 0.20 0.74 -0.75 4.29 4.49 2dmfA6 GLU 9 HB2 0.01 -0.05 0.15 -0.04 2.09 2.15 2dmfA6 GLU 9 HB3 0.02 -0.00 0.05 -0.04 1.99 2.02 2dmfA6 GLU 9 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 2dmfA6 GLU 9 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 2dmfA6 ASP 10 H 0.02 0.01 0.12 -0.55 8.40 8.00 2dmfA6 ASP 10 HA 0.08 0.13 0.75 -0.75 4.63 4.82 2dmfA6 ASP 10 HB2 0.06 0.00 0.03 -0.04 2.71 2.77 2dmfA6 ASP 10 HB3 0.04 -0.00 0.08 -0.04 2.70 2.77 2dmfA6 TRP 11 H 0.15 0.20 0.08 -0.55 7.97 7.86 2dmfA6 TRP 11 HA -0.06 0.10 0.58 -0.75 4.62 4.49 2dmfA6 TRP 11 HB2 -0.09 0.14 -0.48 -0.04 3.23 2.76 2dmfA6 TRP 11 HB3 -0.17 -0.06 0.02 -0.04 3.23 2.99 2dmfA6 TRP 11 HD1 -0.03 -0.04 0.21 -0.04 7.22 7.31 2dmfA6 TRP 11 HE1 0.09 0.34 -0.10 -0.04 10.20 10.49 2dmfA6 TRP 11 HE3 -0.41 -0.02 -0.03 -0.04 7.59 7.09 2dmfA6 TRP 11 HZ2 -0.27 0.26 -0.02 -0.04 7.44 7.37 2dmfA6 TRP 11 HZ3 -1.04 0.02 0.02 -0.04 7.13 6.09 2dmfA6 TRP 11 HH2 -0.77 0.01 0.00 -0.04 7.19 6.39 2dmfA6 VAL 12 H 0.07 0.26 0.15 -0.55 8.24 8.17 2dmfA6 VAL 12 HA -0.08 0.12 0.61 -0.75 4.13 4.02 2dmfA6 VAL 12 HB -0.06 -0.01 0.06 -0.04 2.12 2.07 2dmfA6 VAL 12 HG13 -0.02 0.03 0.03 -0.04 0.97 0.98 2dmfA6 VAL 12 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 2dmfA6 LEU 13 H -0.59 0.14 -0.10 -0.55 8.37 7.27 2dmfA6 LEU 13 HA -0.40 -0.02 0.30 -0.75 4.35 3.47 2dmfA6 LEU 13 HB2 -1.23 0.02 -0.00 -0.04 1.64 0.38 2dmfA6 LEU 13 HB3 -3.12 0.07 0.03 -0.04 1.64 -1.43 2dmfA6 LEU 13 HG -1.29 0.07 -0.03 -0.04 1.64 0.35 2dmfA6 LEU 13 HD13 -2.93 0.01 -0.20 -0.04 0.93 -2.23 2dmfA6 LEU 13 HD23 -0.60 -0.03 -0.11 -0.04 0.89 0.11 2dmfA6 PRO 14 HA -0.37 0.07 0.44 -0.51 4.44 4.07 2dmfA6 PRO 14 HB2 -0.11 0.05 -0.07 -0.04 2.28 2.11 2dmfA6 PRO 14 HB3 -0.81 0.05 0.03 -0.04 2.02 1.26 2dmfA6 PRO 14 HG2 -0.20 0.20 0.05 -0.04 2.03 2.04 2dmfA6 PRO 14 HG3 -0.16 0.08 -0.01 -0.04 2.03 1.90 2dmfA6 PRO 14 HD2 -0.80 -0.10 -0.86 -0.04 3.68 1.88 2dmfA6 PRO 14 HD3 -2.35 0.17 -0.04 -0.04 3.65 1.39 2dmfA6 SER 15 H -0.23 0.26 -0.22 -0.55 8.46 7.73 2dmfA6 SER 15 HA -0.04 0.04 0.38 -0.75 4.49 4.11 2dmfA6 SER 15 HB2 -0.05 0.05 0.17 -0.04 3.95 4.07 2dmfA6 SER 15 HB3 -0.08 0.05 0.16 -0.04 3.93 4.02 2dmfA6 GLU 16 H -0.15 0.36 -0.63 -0.55 8.60 7.63 2dmfA6 GLU 16 HA -0.04 0.12 0.68 -0.75 4.29 4.29 2dmfA6 GLU 16 HB2 -0.09 0.21 0.11 -0.04 2.09 2.27 2dmfA6 GLU 16 HB3 -0.00 -0.09 -0.04 -0.04 1.99 1.82 2dmfA6 GLU 16 HG2 -0.01 -0.11 -0.03 -0.04 2.34 2.15 2dmfA6 GLU 16 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 2dmfA6 VAL 17 H -0.07 0.33 -0.01 -0.55 8.24 7.94 2dmfA6 VAL 17 HA 0.05 0.02 0.37 -0.75 4.13 3.81 2dmfA6 VAL 17 HB 0.16 0.10 0.20 -0.04 2.12 2.54 2dmfA6 VAL 17 HG13 0.10 0.01 -0.21 -0.04 0.97 0.83 2dmfA6 VAL 17 HG23 0.15 0.06 0.03 -0.04 0.95 1.15 2dmfA6 GLU 18 H 0.03 0.49 -0.11 -0.55 8.60 8.47 2dmfA6 GLU 18 HA 0.03 0.04 0.28 -0.75 4.29 3.88 2dmfA6 GLU 18 HB2 0.02 -0.01 0.04 -0.04 2.09 2.10 2dmfA6 GLU 18 HB3 0.03 0.06 0.07 -0.04 1.99 2.11 2dmfA6 GLU 18 HG2 -0.01 0.19 -0.11 -0.04 2.34 2.37 2dmfA6 GLU 18 HG3 -0.01 0.00 -0.41 -0.04 2.34 1.89 2dmfA6 VAL 19 H 0.00 0.20 -0.84 -0.55 8.24 7.06 2dmfA6 VAL 19 HA -0.02 0.11 0.68 -0.75 4.13 4.14 2dmfA6 VAL 19 HB -0.02 0.14 0.15 -0.04 2.12 2.35 2dmfA6 VAL 19 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.81 2dmfA6 VAL 19 HG23 -0.03 0.01 -0.00 -0.04 0.95 0.89 2dmfA6 LEU 20 H 0.04 0.62 0.19 -0.55 8.37 8.67 2dmfA6 LEU 20 HA 0.06 -0.02 0.38 -0.75 4.35 4.01 2dmfA6 LEU 20 HB2 0.10 0.05 0.08 -0.04 1.64 1.82 2dmfA6 LEU 20 HB3 0.25 0.00 -0.01 -0.04 1.64 1.84 2dmfA6 LEU 20 HG 0.13 0.11 0.03 -0.04 1.64 1.88 2dmfA6 LEU 20 HD13 0.09 -0.05 -0.18 -0.04 0.93 0.74 2dmfA6 LEU 20 HD23 0.44 -0.02 -0.03 -0.04 0.89 1.24 2dmfA6 GLU 21 H 0.03 0.60 -0.55 -0.55 8.60 8.14 2dmfA6 GLU 21 HA 0.05 0.15 0.26 -0.75 4.29 4.00 2dmfA6 GLU 21 HB2 0.02 0.09 -0.07 -0.04 2.09 2.09 2dmfA6 GLU 21 HB3 0.01 -0.01 -0.09 -0.04 1.99 1.85 2dmfA6 GLU 21 HG2 0.03 0.05 -0.13 -0.04 2.34 2.25 2dmfA6 GLU 21 HG3 0.04 0.02 -0.21 -0.04 2.34 2.15 2dmfA6 SER 22 H -0.02 0.28 -0.24 -0.55 8.46 7.94 2dmfA6 SER 22 HA -0.02 0.05 0.43 -0.75 4.49 4.19 2dmfA6 SER 22 HB2 -0.05 0.07 0.13 -0.04 3.95 4.06 2dmfA6 SER 22 HB3 -0.03 -0.06 0.10 -0.04 3.93 3.90 2dmfA6 ILE 23 H -0.13 0.30 -0.33 -0.55 8.25 7.54 2dmfA6 ILE 23 HA -0.17 0.13 0.69 -0.75 4.18 4.08 2dmfA6 ILE 23 HB -0.69 -0.01 0.10 -0.04 1.89 1.26 2dmfA6 ILE 23 HG12 -0.15 -0.01 -0.02 -0.04 1.49 1.26 2dmfA6 ILE 23 HG13 -0.14 0.02 -0.06 -0.04 1.21 0.99 2dmfA6 ILE 23 HG23 -0.60 -0.01 -0.11 -0.04 0.93 0.16 2dmfA6 ILE 23 HD13 -0.09 -0.02 -0.06 -0.04 0.88 0.66 2dmfA6 TYR 24 H -0.23 0.53 -0.01 -0.55 8.29 8.03 2dmfA6 TYR 24 HA -0.01 0.07 0.76 -0.75 4.56 4.63 2dmfA6 TYR 24 HB2 -0.01 0.16 0.10 -0.04 3.06 3.26 2dmfA6 TYR 24 HB3 -0.03 -0.09 0.03 -0.04 2.98 2.84 2dmfA6 TYR 24 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.09 2dmfA6 TYR 24 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 2dmfA6 LEU 25 H 0.01 0.19 -0.79 -0.55 8.37 7.23 2dmfA6 LEU 25 HA 0.03 0.07 0.43 -0.75 4.35 4.12 2dmfA6 LEU 25 HB2 0.01 -0.08 -0.01 -0.04 1.64 1.52 2dmfA6 LEU 25 HB3 -0.00 0.20 0.15 -0.04 1.64 1.94 2dmfA6 LEU 25 HG 0.01 -0.03 -0.01 -0.04 1.64 1.57 2dmfA6 LEU 25 HD13 0.01 0.02 -0.02 -0.04 0.93 0.89 2dmfA6 LEU 25 HD23 -0.01 0.03 0.05 -0.04 0.89 0.92 2dmfA6 ASP 26 H 0.03 -0.02 -0.17 -0.55 8.40 7.69 2dmfA6 ASP 26 HA 0.01 0.24 0.84 -0.75 4.63 4.98 2dmfA6 ASP 26 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 2dmfA6 ASP 26 HB3 0.02 -0.04 0.04 -0.04 2.70 2.67 2dmfA6 GLU 27 H 0.05 -0.03 -0.02 -0.55 8.60 8.06 2dmfA6 GLU 27 HA -0.01 0.02 0.36 -0.75 4.29 3.89 2dmfA6 GLU 27 HB2 0.19 -0.03 0.10 -0.04 2.09 2.31 2dmfA6 GLU 27 HB3 -0.01 0.01 0.08 -0.04 1.99 2.04 2dmfA6 GLU 27 HG2 0.03 -0.01 0.09 -0.04 2.34 2.41 2dmfA6 GLU 27 HG3 0.08 0.00 0.12 -0.04 2.34 2.51 2dmfA6 LEU 28 H 0.07 0.41 -0.65 -0.55 8.37 7.66 2dmfA6 LEU 28 HA -0.02 0.08 0.93 -0.75 4.35 4.58 2dmfA6 LEU 28 HB2 -0.12 -0.07 0.00 -0.04 1.64 1.41 2dmfA6 LEU 28 HB3 0.09 -0.02 -0.00 -0.04 1.64 1.67 2dmfA6 LEU 28 HG -0.00 0.21 0.10 -0.04 1.64 1.90 2dmfA6 LEU 28 HD13 -0.06 -0.06 -0.12 -0.04 0.93 0.64 2dmfA6 LEU 28 HD23 0.07 -0.04 -0.48 -0.04 0.89 0.40 2dmfA6 GLN 29 H 0.05 0.54 0.24 -0.55 8.47 8.75 2dmfA6 GLN 29 HA 0.04 0.29 0.98 -0.75 4.36 4.92 2dmfA6 GLN 29 HB2 0.16 -0.10 0.01 -0.04 2.15 2.18 2dmfA6 GLN 29 HB3 0.15 -0.01 -0.04 -0.04 2.02 2.07 2dmfA6 GLN 29 HG2 0.02 0.12 -0.26 -0.04 2.40 2.24 2dmfA6 GLN 29 HG3 -0.00 -0.07 -0.06 -0.04 2.39 2.21 2dmfA6 GLN 29 HE21 0.01 0.11 0.06 -0.04 6.97 7.11 2dmfA6 GLN 29 HE22 0.00 -0.05 0.11 -0.04 7.69 7.71 2dmfA6 VAL 30 H 0.02 0.26 0.20 -0.55 8.24 8.16 2dmfA6 VAL 30 HA -0.05 0.26 1.07 -0.75 4.13 4.66 2dmfA6 VAL 30 HB -0.05 -0.01 0.01 -0.04 2.12 2.02 2dmfA6 VAL 30 HG13 -0.12 -0.02 -0.11 -0.04 0.97 0.68 2dmfA6 VAL 30 HG23 0.02 0.05 -0.26 -0.04 0.95 0.72 2dmfA6 ILE 31 H -0.12 0.77 0.34 -0.55 8.25 8.69 2dmfA6 ILE 31 HA -0.14 0.17 0.95 -0.75 4.18 4.41 2dmfA6 ILE 31 HB -0.04 -0.14 0.01 -0.04 1.89 1.68 2dmfA6 ILE 31 HG12 0.17 -0.08 -0.51 -0.04 1.49 1.02 2dmfA6 ILE 31 HG13 0.26 -0.04 -0.16 -0.04 1.21 1.23 2dmfA6 ILE 31 HG23 -0.04 0.00 -0.05 -0.04 0.93 0.80 2dmfA6 ILE 31 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 2dmfA6 LYS 32 H -0.25 0.20 0.16 -0.55 8.42 7.97 2dmfA6 LYS 32 HA -0.95 0.11 0.93 -0.75 4.32 3.66 2dmfA6 LYS 32 HB2 -0.29 0.03 0.11 -0.04 1.87 1.68 2dmfA6 LYS 32 HB3 -0.38 -0.03 0.04 -0.04 1.79 1.38 2dmfA6 LYS 32 HG2 -1.62 0.02 -0.10 -0.04 1.46 -0.28 2dmfA6 LYS 32 HG3 -0.57 -0.01 -0.14 -0.04 1.46 0.70 2dmfA6 LYS 32 HD2 -0.22 0.01 -0.08 -0.04 1.69 1.35 2dmfA6 LYS 32 HD3 -0.26 -0.04 -0.06 -0.04 1.68 1.28 2dmfA6 LYS 32 HE2 -0.28 -0.02 -0.08 -0.04 2.99 2.58 2dmfA6 LYS 32 HE3 -0.37 0.02 -0.10 -0.04 2.99 2.50 2dmfA6 GLY 33 H -0.13 0.22 0.08 -0.55 8.43 8.05 2dmfA6 GLY 33 HA2 0.09 -0.15 0.30 -0.51 4.01 3.75 2dmfA6 GLY 33 HA3 0.02 0.07 0.38 -0.51 4.01 3.97 2dmfA6 ASN 34 H 0.07 -0.04 -0.02 -0.55 8.53 8.00 2dmfA6 ASN 34 HA 0.02 0.26 0.85 -0.75 4.76 5.14 2dmfA6 ASN 34 HB2 0.03 0.08 -0.21 -0.04 2.88 2.74 2dmfA6 ASN 34 HB3 0.05 -0.12 -0.07 -0.04 2.79 2.61 2dmfA6 ASN 34 HD21 0.05 -0.10 -0.11 -0.04 7.03 6.82 2dmfA6 ASN 34 HD22 0.04 0.01 -0.14 -0.04 7.74 7.61 2dmfA6 GLY 35 H 0.06 0.02 0.04 -0.55 8.43 8.01 2dmfA6 GLY 35 HA2 0.03 0.21 0.47 -0.51 4.01 4.21 2dmfA6 GLY 35 HA3 0.04 -0.08 0.38 -0.51 4.01 3.85 2dmfA6 ARG 36 H 0.03 0.10 0.16 -0.55 8.46 8.20 2dmfA6 ARG 36 HA 0.02 0.25 0.65 -0.75 4.34 4.52 2dmfA6 ARG 36 HB2 0.02 -0.06 0.15 -0.04 1.90 1.96 2dmfA6 ARG 36 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 2dmfA6 ARG 36 HG2 0.02 0.08 -0.00 -0.04 1.67 1.73 2dmfA6 ARG 36 HG3 0.02 -0.02 0.04 -0.04 1.67 1.66 2dmfA6 ARG 36 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2dmfA6 ARG 36 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 2dmfA6 THR 37 H 0.03 0.00 0.01 -0.55 8.28 7.78 2dmfA6 THR 37 HA 0.01 0.21 0.53 -0.75 4.39 4.38 2dmfA6 THR 37 HB 0.01 0.01 0.10 -0.04 4.32 4.40 2dmfA6 THR 37 HG23 0.05 -0.04 -0.04 -0.04 1.22 1.15 2dmfA6 SER 38 H 0.05 0.21 -1.21 -0.55 8.46 6.96 2dmfA6 SER 38 HA 0.10 -0.03 0.21 -0.75 4.49 4.02 2dmfA6 SER 38 HB2 0.07 0.02 -0.21 -0.04 3.95 3.79 2dmfA6 SER 38 HB3 0.16 -0.00 0.20 -0.04 3.93 4.25 2dmfA6 PRO 39 HA 0.31 0.24 0.37 -0.51 4.44 4.85 2dmfA6 PRO 39 HB2 0.15 0.09 -0.19 -0.04 2.28 2.30 2dmfA6 PRO 39 HB3 0.13 -0.06 -0.03 -0.04 2.02 2.02 2dmfA6 PRO 39 HG2 0.10 -0.06 -0.05 -0.04 2.03 1.98 2dmfA6 PRO 39 HG3 0.08 0.03 -0.04 -0.04 2.03 2.06 2dmfA6 PRO 39 HD2 0.09 -0.01 -0.07 -0.04 3.68 3.65 2dmfA6 PRO 39 HD3 0.08 -0.08 -0.52 -0.04 3.65 3.10 2dmfA6 TRP 40 H 0.40 0.73 0.27 -0.55 7.97 8.82 2dmfA6 TRP 40 HA 0.02 0.27 1.07 -0.75 4.62 5.22 2dmfA6 TRP 40 HB2 -0.08 -0.01 0.22 -0.04 3.23 3.32 2dmfA6 TRP 40 HB3 -0.12 0.03 0.05 -0.04 3.23 3.15 2dmfA6 TRP 40 HD1 0.24 -0.01 -0.60 -0.04 7.22 6.80 2dmfA6 TRP 40 HE1 0.29 0.08 0.07 -0.04 10.20 10.59 2dmfA6 TRP 40 HE3 -0.21 0.00 -0.08 -0.04 7.59 7.26 2dmfA6 TRP 40 HZ2 0.15 0.00 -0.04 -0.04 7.44 7.51 2dmfA6 TRP 40 HZ3 -0.13 -0.04 -0.03 -0.04 7.13 6.89 2dmfA6 TRP 40 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 2dmfA6 GLU 41 H -0.02 0.31 0.11 -0.55 8.60 8.45 2dmfA6 GLU 41 HA -0.11 0.12 0.83 -0.75 4.29 4.38 2dmfA6 GLU 41 HB2 -0.05 -0.06 -0.07 -0.04 2.09 1.88 2dmfA6 GLU 41 HB3 -0.12 0.01 -0.02 -0.04 1.99 1.82 2dmfA6 GLU 41 HG2 -0.15 0.01 -0.14 -0.04 2.34 2.02 2dmfA6 GLU 41 HG3 -0.91 0.04 -0.19 -0.04 2.34 1.24 2dmfA6 ILE 42 H -0.34 0.36 0.24 -0.55 8.25 7.95 2dmfA6 ILE 42 HA -0.23 0.24 0.97 -0.75 4.18 4.41 2dmfA6 ILE 42 HB -0.12 -0.03 0.16 -0.04 1.89 1.86 2dmfA6 ILE 42 HG12 -0.03 0.02 0.04 -0.04 1.49 1.48 2dmfA6 ILE 42 HG13 -0.05 -0.08 -0.80 -0.04 1.21 0.24 2dmfA6 ILE 42 HG23 -0.06 0.04 -0.10 -0.04 0.93 0.77 2dmfA6 ILE 42 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 2dmfA6 TYR 43 H -0.01 0.39 0.22 -0.55 8.29 8.34 2dmfA6 TYR 43 HA -0.05 0.25 0.96 -0.75 4.56 4.97 2dmfA6 TYR 43 HB2 -0.05 0.01 -0.04 -0.04 3.06 2.94 2dmfA6 TYR 43 HB3 -0.05 -0.01 0.03 -0.04 2.98 2.91 2dmfA6 TYR 43 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.97 2dmfA6 TYR 43 HE2 -0.02 0.02 -0.18 -0.04 6.85 6.62 2dmfA6 ILE 44 H 0.02 0.20 0.13 -0.55 8.25 8.06 2dmfA6 ILE 44 HA -0.07 0.19 0.62 -0.75 4.18 4.16 2dmfA6 ILE 44 HB -0.13 0.13 -0.06 -0.04 1.89 1.79 2dmfA6 ILE 44 HG12 -0.25 -0.08 -0.26 -0.04 1.49 0.86 2dmfA6 ILE 44 HG13 -0.19 0.37 0.17 -0.04 1.21 1.53 2dmfA6 ILE 44 HG23 -0.17 0.03 -0.08 -0.04 0.93 0.67 2dmfA6 ILE 44 HD13 -0.38 -0.03 -0.12 -0.04 0.88 0.30 2dmfA6 THR 45 H -0.17 0.45 0.22 -0.55 8.28 8.23 2dmfA6 THR 45 HA -0.27 0.10 0.99 -0.75 4.39 4.45 2dmfA6 THR 45 HB -0.21 0.03 0.15 -0.04 4.32 4.26 2dmfA6 THR 45 HG23 -0.06 0.03 -0.13 -0.04 1.22 1.02 2dmfA6 LEU 46 H -0.49 0.21 0.17 -0.55 8.37 7.72 2dmfA6 LEU 46 HA -0.31 0.15 0.81 -0.75 4.35 4.24 2dmfA6 LEU 46 HB2 -0.63 0.03 0.12 -0.04 1.64 1.11 2dmfA6 LEU 46 HB3 -0.07 0.02 -0.07 -0.04 1.64 1.48 2dmfA6 LEU 46 HG -0.14 0.01 0.01 -0.04 1.64 1.48 2dmfA6 LEU 46 HD13 -0.28 -0.04 -0.24 -0.04 0.93 0.33 2dmfA6 LEU 46 HD23 0.03 0.02 -0.20 -0.04 0.89 0.70 2dmfA6 HIS 47 H -0.08 0.19 0.19 -0.55 8.41 8.17 2dmfA6 HIS 47 HA 0.01 0.24 0.90 -0.75 4.63 5.03 2dmfA6 HIS 47 HB2 -0.01 -0.05 0.09 -0.04 3.26 3.25 2dmfA6 HIS 47 HB3 0.00 0.03 0.04 -0.04 3.20 3.23 2dmfA6 HIS 47 HD2 -0.04 0.26 -0.06 -0.04 6.97 7.09 2dmfA6 HIS 47 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 2dmfA6 PRO 48 HA 0.08 0.07 0.31 -0.51 4.44 4.39 2dmfA6 PRO 48 HB2 0.06 0.03 0.02 -0.04 2.28 2.35 2dmfA6 PRO 48 HB3 0.08 0.10 -0.04 -0.04 2.02 2.11 2dmfA6 PRO 48 HG2 0.05 -0.01 -0.08 -0.04 2.03 1.95 2dmfA6 PRO 48 HG3 0.08 0.11 0.05 -0.04 2.03 2.23 2dmfA6 PRO 48 HD2 0.10 0.09 0.18 -0.04 3.68 4.01 2dmfA6 PRO 48 HD3 0.14 0.18 0.07 -0.04 3.65 4.00 2dmfA6 ALA 49 H 0.05 0.16 0.14 -0.55 8.40 8.19 2dmfA6 ALA 49 HA 0.04 -0.01 0.39 -0.75 4.34 4.00 2dmfA6 ALA 49 HB3 0.03 0.02 0.17 -0.04 1.41 1.59 2dmfA6 THR 50 H 0.04 0.09 0.29 -0.55 8.28 8.15 2dmfA6 THR 50 HA 0.02 0.04 0.34 -0.75 4.39 4.03 2dmfA6 THR 50 HB 0.02 -0.14 0.03 -0.04 4.32 4.19 2dmfA6 THR 50 HG23 0.05 0.05 0.08 -0.04 1.22 1.35 2dmfA6 ALA 51 H 0.00 0.14 0.10 -0.55 8.40 8.10 2dmfA6 ALA 51 HA 0.01 0.27 0.83 -0.75 4.34 4.70 2dmfA6 ALA 51 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2dmfA6 GLU 52 H 0.01 0.37 -0.26 -0.55 8.60 8.17 2dmfA6 GLU 52 HA 0.01 0.05 0.24 -0.75 4.29 3.83 2dmfA6 GLU 52 HB2 0.00 0.07 -0.12 -0.04 2.09 2.00 2dmfA6 GLU 52 HB3 0.01 0.03 0.14 -0.04 1.99 2.12 2dmfA6 GLU 52 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 2dmfA6 GLU 52 HG3 0.01 0.02 -0.05 -0.04 2.34 2.27 2dmfA6 ASP 53 H 0.00 -0.08 -0.66 -0.55 8.40 7.12 2dmfA6 ASP 53 HA -0.00 0.01 0.22 -0.75 4.63 4.10 2dmfA6 ASP 53 HB2 0.00 -0.06 -0.03 -0.04 2.71 2.59 2dmfA6 ASP 53 HB3 0.00 0.09 -0.20 -0.04 2.70 2.56 2dmfA6 GLN 54 H -0.00 0.49 -0.18 -0.55 8.47 8.24 2dmfA6 GLN 54 HA -0.00 0.15 0.79 -0.75 4.36 4.54 2dmfA6 GLN 54 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 2dmfA6 GLN 54 HB3 -0.00 -0.07 -0.01 -0.04 2.02 1.89 2dmfA6 GLN 54 HG2 0.00 0.28 -0.08 -0.04 2.40 2.56 2dmfA6 GLN 54 HG3 0.00 -0.09 -0.03 -0.04 2.39 2.23 2dmfA6 GLN 54 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2dmfA6 GLN 54 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 2dmfA6 ASP 55 H -0.00 0.05 0.10 -0.55 8.40 7.99 2dmfA6 ASP 55 HA -0.00 0.23 0.89 -0.75 4.63 4.99 2dmfA6 ASP 55 HB2 -0.00 -0.01 0.04 -0.04 2.71 2.70 2dmfA6 ASP 55 HB3 -0.00 -0.04 0.15 -0.04 2.70 2.77 2dmfA6 SER 56 H -0.00 0.10 0.12 -0.55 8.46 8.13 2dmfA6 SER 56 HA -0.02 0.13 0.60 -0.75 4.49 4.45 2dmfA6 SER 56 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 2dmfA6 SER 56 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 2dmfA6 GLN 57 H -0.06 0.13 0.13 -0.55 8.47 8.12 2dmfA6 GLN 57 HA -0.02 0.02 0.56 -0.75 4.36 4.17 2dmfA6 GLN 57 HB2 -0.20 -0.01 0.13 -0.04 2.15 2.03 2dmfA6 GLN 57 HB3 -0.19 0.16 -0.04 -0.04 2.02 1.91 2dmfA6 GLN 57 HG2 -0.18 0.03 0.00 -0.04 2.40 2.21 2dmfA6 GLN 57 HG3 -0.12 -0.05 -0.01 -0.04 2.39 2.17 2dmfA6 GLN 57 HE21 -0.11 -0.01 0.02 -0.04 6.97 6.83 2dmfA6 GLN 57 HE22 -0.14 0.01 0.01 -0.04 7.69 7.53 2dmfA6 TYR 58 H 0.11 0.09 0.18 -0.55 8.29 8.12 2dmfA6 TYR 58 HA -0.03 0.15 0.71 -0.75 4.56 4.64 2dmfA6 TYR 58 HB2 -0.03 0.02 0.04 -0.04 3.06 3.05 2dmfA6 TYR 58 HB3 -0.03 -0.06 0.22 -0.04 2.98 3.07 2dmfA6 TYR 58 HD2 -0.03 0.01 0.01 -0.04 7.15 7.10 2dmfA6 TYR 58 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 2dmfA6 VAL 59 H 0.20 0.03 0.16 -0.55 8.24 8.08 2dmfA6 VAL 59 HA -0.22 0.07 0.41 -0.75 4.13 3.64 2dmfA6 VAL 59 HB 0.16 -0.04 0.17 -0.04 2.12 2.37 2dmfA6 VAL 59 HG13 0.09 0.01 0.12 -0.04 0.97 1.16 2dmfA6 VAL 59 HG23 0.07 -0.02 -0.00 -0.04 0.95 0.96 2dmfA6 CYS 60 H -0.03 0.23 0.29 -0.55 8.50 8.44 2dmfA6 CYS 60 HA 0.12 0.11 0.56 -0.75 4.58 4.61 2dmfA6 CYS 60 HB2 0.04 -0.04 0.01 -0.04 2.97 2.94 2dmfA6 CYS 60 HB3 0.03 0.16 -0.17 -0.04 2.97 2.94 2dmfA6 PHE 61 H 0.02 0.28 0.15 -0.55 8.34 8.23 2dmfA6 PHE 61 HA -0.01 0.25 0.86 -0.75 4.62 4.97 2dmfA6 PHE 61 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.02 2dmfA6 PHE 61 HB3 -0.01 -0.02 -0.13 -0.04 3.06 2.86 2dmfA6 PHE 61 HD2 -0.00 0.00 -0.16 -0.04 7.28 7.08 2dmfA6 PHE 61 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 2dmfA6 PHE 61 HZ -0.03 0.02 -0.04 -0.04 7.32 7.23 2dmfA6 THR 62 H 0.01 0.54 0.16 -0.55 8.28 8.44 2dmfA6 THR 62 HA -0.21 0.22 0.71 -0.75 4.39 4.36 2dmfA6 THR 62 HB 0.01 0.00 0.28 -0.04 4.32 4.57 2dmfA6 THR 62 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.09 2dmfA6 LEU 63 H -0.36 0.36 0.39 -0.55 8.37 8.22 2dmfA6 LEU 63 HA 0.11 -0.01 0.48 -0.75 4.35 4.19 2dmfA6 LEU 63 HB2 -0.23 0.03 0.14 -0.04 1.64 1.54 2dmfA6 LEU 63 HB3 -0.10 -0.01 0.13 -0.04 1.64 1.62 2dmfA6 LEU 63 HG 0.32 -0.05 -0.06 -0.04 1.64 1.81 2dmfA6 LEU 63 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 2dmfA6 LEU 63 HD23 0.04 -0.01 -0.28 -0.04 0.89 0.60 2dmfA6 VAL 64 H 0.06 0.50 0.43 -0.55 8.24 8.68 2dmfA6 VAL 64 HA -0.02 0.12 0.77 -0.75 4.13 4.24 2dmfA6 VAL 64 HB 0.04 0.03 0.26 -0.04 2.12 2.41 2dmfA6 VAL 64 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 2dmfA6 VAL 64 HG23 0.15 0.02 -0.02 -0.04 0.95 1.07 2dmfA6 LEU 65 H -0.16 0.68 0.31 -0.55 8.37 8.66 2dmfA6 LEU 65 HA -0.02 0.17 0.82 -0.75 4.35 4.56 2dmfA6 LEU 65 HB2 -0.09 0.12 0.16 -0.04 1.64 1.79 2dmfA6 LEU 65 HB3 -0.04 -0.09 -0.05 -0.04 1.64 1.42 2dmfA6 LEU 65 HG -0.03 0.04 -0.54 -0.04 1.64 1.07 2dmfA6 LEU 65 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.67 2dmfA6 LEU 65 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 2dmfA6 GLN 66 H -0.01 0.45 -0.05 -0.55 8.47 8.31 2dmfA6 GLN 66 HA -0.03 0.13 0.83 -0.75 4.36 4.54 2dmfA6 GLN 66 HB2 -0.00 0.09 0.04 -0.04 2.15 2.23 2dmfA6 GLN 66 HB3 0.03 -0.12 0.19 -0.04 2.02 2.08 2dmfA6 GLN 66 HG2 0.05 -0.00 -0.26 -0.04 2.40 2.14 2dmfA6 GLN 66 HG3 0.01 0.00 -0.11 -0.04 2.39 2.25 2dmfA6 GLN 66 HE21 0.05 -0.03 -0.11 -0.04 6.97 6.85 2dmfA6 GLN 66 HE22 0.04 0.00 -0.04 -0.04 7.69 7.66 2dmfA6 VAL 67 H 0.02 0.76 0.28 -0.55 8.24 8.74 2dmfA6 VAL 67 HA 0.03 0.13 0.79 -0.75 4.13 4.32 2dmfA6 VAL 67 HB -0.08 0.05 0.32 -0.04 2.12 2.37 2dmfA6 VAL 67 HG13 -0.65 -0.01 -0.02 -0.04 0.97 0.25 2dmfA6 VAL 67 HG23 -0.31 0.00 -0.04 -0.04 0.95 0.57 2dmfA6 PRO 68 HA 0.13 0.03 0.39 -0.51 4.44 4.48 2dmfA6 PRO 68 HB2 0.10 -0.19 0.14 -0.04 2.28 2.30 2dmfA6 PRO 68 HB3 0.09 0.06 0.11 -0.04 2.02 2.24 2dmfA6 PRO 68 HG2 0.20 -0.17 -0.02 -0.04 2.03 2.00 2dmfA6 PRO 68 HG3 0.12 0.18 -0.03 -0.04 2.03 2.25 2dmfA6 PRO 68 HD2 0.22 0.12 0.21 -0.04 3.68 4.19 2dmfA6 PRO 68 HD3 0.11 0.33 0.26 -0.04 3.65 4.31 2dmfA6 ALA 69 H 0.05 0.07 0.17 -0.55 8.40 8.15 2dmfA6 ALA 69 HA -0.24 0.20 0.51 -0.75 4.34 4.06 2dmfA6 ALA 69 HB3 -0.12 0.04 0.10 -0.04 1.41 1.38 2dmfA6 GLU 70 H 0.07 -0.05 -0.06 -0.55 8.60 8.02 2dmfA6 GLU 70 HA 0.09 0.14 0.40 -0.75 4.29 4.16 2dmfA6 GLU 70 HB2 0.10 -0.05 0.06 -0.04 2.09 2.15 2dmfA6 GLU 70 HB3 0.13 -0.03 -0.14 -0.04 1.99 1.91 2dmfA6 GLU 70 HG2 0.02 -0.05 0.01 -0.04 2.34 2.29 2dmfA6 GLU 70 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 2dmfA6 TYR 71 H 0.28 -0.01 -0.38 -0.55 8.29 7.63 2dmfA6 TYR 71 HA 0.07 -0.02 0.01 -0.75 4.56 3.87 2dmfA6 TYR 71 HB2 0.10 0.14 0.07 -0.04 3.06 3.33 2dmfA6 TYR 71 HB3 0.30 0.21 -0.09 -0.04 2.98 3.35 2dmfA6 TYR 71 HD2 0.04 0.07 -0.33 -0.04 7.15 6.88 2dmfA6 TYR 71 HE2 -0.17 -0.12 -0.02 -0.04 6.85 6.50 2dmfA6 PRO 72 HA -1.57 0.11 0.27 -0.51 4.44 2.74 2dmfA6 PRO 72 HB2 -0.46 -0.17 -0.14 -0.04 2.28 1.47 2dmfA6 PRO 72 HB3 -0.94 0.02 -0.14 -0.04 2.02 0.92 2dmfA6 PRO 72 HG2 -0.49 -0.01 0.14 -0.04 2.03 1.62 2dmfA6 PRO 72 HG3 -0.31 0.23 -0.04 -0.04 2.03 1.88 2dmfA6 PRO 72 HD2 -0.27 0.19 0.39 -0.04 3.68 3.96 2dmfA6 PRO 72 HD3 -0.06 -0.11 0.22 -0.04 3.65 3.65 2dmfA6 HIS 73 H -0.58 0.35 -0.05 -0.55 8.41 7.58 2dmfA6 HIS 73 HA -0.05 -0.01 0.29 -0.75 4.63 4.11 2dmfA6 HIS 73 HB2 0.01 0.02 -0.12 -0.04 3.26 3.13 2dmfA6 HIS 73 HB3 -0.01 -0.03 -0.00 -0.04 3.20 3.11 2dmfA6 HIS 73 HD2 -0.02 -0.03 0.05 -0.04 6.97 6.92 2dmfA6 HIS 73 HE1 0.01 -0.01 0.05 -0.04 7.75 7.75 2dmfA6 GLU 74 H 0.10 -0.04 -1.13 -0.55 8.60 6.99 2dmfA6 GLU 74 HA 0.05 0.16 0.89 -0.75 4.29 4.64 2dmfA6 GLU 74 HB2 0.09 -0.02 -0.09 -0.04 2.09 2.03 2dmfA6 GLU 74 HB3 0.13 -0.21 -0.00 -0.04 1.99 1.86 2dmfA6 GLU 74 HG2 0.08 0.20 -0.15 -0.04 2.34 2.43 2dmfA6 GLU 74 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 2dmfA6 VAL 75 H 0.03 0.11 0.10 -0.55 8.24 7.93 2dmfA6 VAL 75 HA 0.04 0.09 0.37 -0.75 4.13 3.88 2dmfA6 VAL 75 HB 0.03 0.06 0.04 -0.04 2.12 2.21 2dmfA6 VAL 75 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.79 2dmfA6 VAL 75 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.91 2dmfA6 PRO 76 HA 0.11 0.24 0.61 -0.51 4.44 4.89 2dmfA6 PRO 76 HB2 0.04 -0.05 -0.22 -0.04 2.28 2.01 2dmfA6 PRO 76 HB3 0.10 -0.01 -0.11 -0.04 2.02 1.95 2dmfA6 PRO 76 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 2dmfA6 PRO 76 HG3 0.15 -0.05 0.02 -0.04 2.03 2.10 2dmfA6 PRO 76 HD2 0.07 0.05 0.21 -0.04 3.68 3.97 2dmfA6 PRO 76 HD3 0.22 0.14 0.21 -0.04 3.65 4.18 2dmfA6 GLN 77 H 0.05 0.35 0.29 -0.55 8.47 8.61 2dmfA6 GLN 77 HA 0.03 0.05 0.44 -0.75 4.36 4.13 2dmfA6 GLN 77 HB2 0.04 0.01 0.14 -0.04 2.15 2.30 2dmfA6 GLN 77 HB3 0.03 -0.08 0.21 -0.04 2.02 2.13 2dmfA6 GLN 77 HG2 0.02 0.01 -0.26 -0.04 2.40 2.13 2dmfA6 GLN 77 HG3 0.02 0.04 -0.04 -0.04 2.39 2.37 2dmfA6 GLN 77 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 2dmfA6 GLN 77 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.63 2dmfA6 ILE 78 H 0.02 0.18 0.27 -0.55 8.25 8.17 2dmfA6 ILE 78 HA 0.02 0.37 0.75 -0.75 4.18 4.57 2dmfA6 ILE 78 HB 0.02 -0.07 0.12 -0.04 1.89 1.92 2dmfA6 ILE 78 HG12 0.02 -0.00 -0.08 -0.04 1.49 1.39 2dmfA6 ILE 78 HG13 0.03 0.25 -0.01 -0.04 1.21 1.43 2dmfA6 ILE 78 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 2dmfA6 ILE 78 HD13 0.02 -0.01 -0.23 -0.04 0.88 0.62 2dmfA6 SER 79 H 0.03 0.52 0.30 -0.55 8.46 8.77 2dmfA6 SER 79 HA 0.03 0.09 0.77 -0.75 4.49 4.63 2dmfA6 SER 79 HB2 0.04 -0.01 -0.04 -0.04 3.95 3.90 2dmfA6 SER 79 HB3 0.04 0.02 -0.02 -0.04 3.93 3.93 2dmfA6 ILE 80 H 0.05 0.12 0.11 -0.55 8.25 7.98 2dmfA6 ILE 80 HA 0.14 0.21 0.70 -0.75 4.18 4.48 2dmfA6 ILE 80 HB 0.06 -0.02 0.03 -0.04 1.89 1.92 2dmfA6 ILE 80 HG12 0.04 -0.06 -0.05 -0.04 1.49 1.38 2dmfA6 ILE 80 HG13 -0.00 -0.02 -0.08 -0.04 1.21 1.07 2dmfA6 ILE 80 HG23 0.17 0.00 -0.16 -0.04 0.93 0.90 2dmfA6 ILE 80 HD13 0.12 0.03 -0.21 -0.04 0.88 0.77 2dmfA6 ARG 81 H 0.09 0.49 0.24 -0.55 8.46 8.73 2dmfA6 ARG 81 HA 0.04 0.13 0.97 -0.75 4.34 4.72 2dmfA6 ARG 81 HB2 0.07 0.02 -0.08 -0.04 1.90 1.87 2dmfA6 ARG 81 HB3 0.04 0.01 0.10 -0.04 1.80 1.91 2dmfA6 ARG 81 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 2dmfA6 ARG 81 HG3 0.03 -0.00 0.03 -0.04 1.67 1.69 2dmfA6 ARG 81 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2dmfA6 ARG 81 HD3 0.07 0.00 -0.06 -0.04 3.22 3.19 2dmfA6 ASN 82 H 0.02 0.13 0.14 -0.55 8.53 8.27 2dmfA6 ASN 82 HA 0.00 0.03 0.33 -0.75 4.76 4.36 2dmfA6 ASN 82 HB2 -0.01 0.17 -0.02 -0.04 2.88 2.98 2dmfA6 ASN 82 HB3 -0.02 0.03 0.20 -0.04 2.79 2.96 2dmfA6 ASN 82 HD21 -0.02 0.03 0.02 -0.04 7.03 7.02 2dmfA6 ASN 82 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 2dmfA6 PRO 83 HA 0.07 0.08 0.46 -0.51 4.44 4.54 2dmfA6 PRO 83 HB2 0.02 0.11 -0.07 -0.04 2.28 2.30 2dmfA6 PRO 83 HB3 0.05 -0.04 -0.06 -0.04 2.02 1.93 2dmfA6 PRO 83 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 2dmfA6 PRO 83 HG3 0.03 0.03 -0.02 -0.04 2.03 2.03 2dmfA6 PRO 83 HD2 0.02 0.05 0.16 -0.04 3.68 3.87 2dmfA6 PRO 83 HD3 0.04 0.04 -0.18 -0.04 3.65 3.51 2dmfA6 ARG 84 H 0.00 0.41 0.35 -0.55 8.46 8.67 2dmfA6 ARG 84 HA -0.08 0.14 0.97 -0.75 4.34 4.61 2dmfA6 ARG 84 HB2 -0.14 0.09 0.02 -0.04 1.90 1.83 2dmfA6 ARG 84 HB3 -0.22 -0.07 0.28 -0.04 1.80 1.74 2dmfA6 ARG 84 HG2 -0.60 0.19 -0.01 -0.04 1.67 1.20 2dmfA6 ARG 84 HG3 -0.77 -0.09 -0.15 -0.04 1.67 0.62 2dmfA6 ARG 84 HD2 -0.16 -0.05 0.01 -0.04 3.22 2.98 2dmfA6 ARG 84 HD3 -0.11 -0.00 0.09 -0.04 3.22 3.15 2dmfA6 GLY 85 H -0.02 0.20 0.05 -0.55 8.43 8.11 2dmfA6 GLY 85 HA2 0.19 0.00 0.37 -0.51 4.01 4.06 2dmfA6 GLY 85 HA3 0.13 0.12 0.57 -0.51 4.01 4.32 2dmfA6 LEU 86 H 0.02 0.40 -0.63 -0.55 8.37 7.61 2dmfA6 LEU 86 HA 0.02 0.07 0.48 -0.75 4.35 4.16 2dmfA6 LEU 86 HB2 -0.01 -0.04 -0.08 -0.04 1.64 1.47 2dmfA6 LEU 86 HB3 -0.03 -0.08 -0.06 -0.04 1.64 1.42 2dmfA6 LEU 86 HG 0.01 0.07 -0.01 -0.04 1.64 1.68 2dmfA6 LEU 86 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.70 2dmfA6 LEU 86 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.76 2dmfA6 SER 87 H 0.02 0.08 0.19 -0.55 8.46 8.19 2dmfA6 SER 87 HA 0.02 0.29 0.75 -0.75 4.49 4.80 2dmfA6 SER 87 HB2 0.03 0.20 0.09 -0.04 3.95 4.22 2dmfA6 SER 87 HB3 0.02 -0.18 0.07 -0.04 3.93 3.80 2dmfA6 ASP 88 H 0.02 0.23 0.13 -0.55 8.40 8.23 2dmfA6 ASP 88 HA 0.03 0.09 0.33 -0.75 4.63 4.33 2dmfA6 ASP 88 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 2dmfA6 ASP 88 HB3 0.03 0.06 0.06 -0.04 2.70 2.81 2dmfA6 GLU 89 H 0.01 0.05 -0.28 -0.55 8.60 7.84 2dmfA6 GLU 89 HA -0.01 0.10 0.37 -0.75 4.29 4.00 2dmfA6 GLU 89 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2dmfA6 GLU 89 HB3 -0.00 -0.08 0.10 -0.04 1.99 1.97 2dmfA6 GLU 89 HG2 -0.06 0.02 0.02 -0.04 2.34 2.28 2dmfA6 GLU 89 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 2dmfA6 GLN 90 H 0.01 0.03 -0.05 -0.55 8.47 7.92 2dmfA6 GLN 90 HA -0.00 0.05 0.34 -0.75 4.36 4.00 2dmfA6 GLN 90 HB2 -0.00 -0.14 0.18 -0.04 2.15 2.14 2dmfA6 GLN 90 HB3 -0.03 0.10 -0.01 -0.04 2.02 2.04 2dmfA6 GLN 90 HG2 0.00 0.02 0.07 -0.04 2.40 2.45 2dmfA6 GLN 90 HG3 0.01 -0.08 0.11 -0.04 2.39 2.39 2dmfA6 GLN 90 HE21 0.01 -0.10 0.03 -0.04 6.97 6.87 2dmfA6 GLN 90 HE22 0.03 0.27 0.02 -0.04 7.69 7.96 2dmfA6 ILE 91 H -0.00 0.63 -0.26 -0.55 8.25 8.07 2dmfA6 ILE 91 HA -0.08 -0.01 0.28 -0.75 4.18 3.62 2dmfA6 ILE 91 HB 0.02 0.07 0.01 -0.04 1.89 1.95 2dmfA6 ILE 91 HG12 -0.03 -0.04 -0.14 -0.04 1.49 1.23 2dmfA6 ILE 91 HG13 -0.01 0.07 -0.31 -0.04 1.21 0.91 2dmfA6 ILE 91 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2dmfA6 ILE 91 HD13 0.01 0.02 -0.26 -0.04 0.88 0.61 2dmfA6 HIS 92 H 0.10 0.66 -0.07 -0.55 8.41 8.54 2dmfA6 HIS 92 HA -0.01 -0.06 0.36 -0.75 4.63 4.16 2dmfA6 HIS 92 HB2 -0.01 0.02 0.18 -0.04 3.26 3.41 2dmfA6 HIS 92 HB3 -0.01 0.24 0.21 -0.04 3.20 3.59 2dmfA6 HIS 92 HD2 -0.01 0.02 -0.36 -0.04 6.97 6.57 2dmfA6 HIS 92 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.70 2dmfA6 THR 93 H 0.11 0.42 -0.38 -0.55 8.28 7.88 2dmfA6 THR 93 HA 0.10 -0.04 0.41 -0.75 4.39 4.11 2dmfA6 THR 93 HB 0.00 0.17 0.15 -0.04 4.32 4.60 2dmfA6 THR 93 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.10 2dmfA6 ILE 94 H -0.05 0.44 0.04 -0.55 8.25 8.13 2dmfA6 ILE 94 HA -0.09 -0.04 0.34 -0.75 4.18 3.63 2dmfA6 ILE 94 HB -0.16 0.08 0.14 -0.04 1.89 1.91 2dmfA6 ILE 94 HG12 -0.28 -0.03 -0.05 -0.04 1.49 1.09 2dmfA6 ILE 94 HG13 -0.15 0.15 0.01 -0.04 1.21 1.18 2dmfA6 ILE 94 HG23 -0.34 -0.02 -0.13 -0.04 0.93 0.40 2dmfA6 ILE 94 HD13 -0.50 -0.02 -0.11 -0.04 0.88 0.21 2dmfA6 LEU 95 H -0.07 0.48 -0.25 -0.55 8.37 7.97 2dmfA6 LEU 95 HA -0.03 0.01 0.34 -0.75 4.35 3.92 2dmfA6 LEU 95 HB2 -0.13 0.10 0.14 -0.04 1.64 1.71 2dmfA6 LEU 95 HB3 -0.06 0.01 -0.02 -0.04 1.64 1.53 2dmfA6 LEU 95 HG -0.04 -0.03 -0.08 -0.04 1.64 1.45 2dmfA6 LEU 95 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2dmfA6 LEU 95 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2dmfA6 GLN 96 H -0.16 0.56 0.07 -0.55 8.47 8.40 2dmfA6 GLN 96 HA -0.06 -0.04 0.36 -0.75 4.36 3.86 2dmfA6 GLN 96 HB2 -0.04 0.11 0.20 -0.04 2.15 2.38 2dmfA6 GLN 96 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 2dmfA6 GLN 96 HG2 -0.52 0.16 0.14 -0.04 2.40 2.15 2dmfA6 GLN 96 HG3 -0.06 -0.05 -0.00 -0.04 2.39 2.23 2dmfA6 GLN 96 HE21 -0.43 0.00 0.02 -0.04 6.97 6.52 2dmfA6 GLN 96 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.60 2dmfA6 VAL 97 H -0.01 0.62 -0.32 -0.55 8.24 7.98 2dmfA6 VAL 97 HA 0.06 -0.02 0.42 -0.75 4.13 3.84 2dmfA6 VAL 97 HB 0.00 0.10 0.18 -0.04 2.12 2.36 2dmfA6 VAL 97 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.84 2dmfA6 VAL 97 HG23 0.00 0.05 0.01 -0.04 0.95 0.97 2dmfA6 LEU 98 H 0.01 0.52 0.13 -0.55 8.37 8.49 2dmfA6 LEU 98 HA 0.03 -0.07 0.37 -0.75 4.35 3.93 2dmfA6 LEU 98 HB2 0.02 0.07 0.14 -0.04 1.64 1.83 2dmfA6 LEU 98 HB3 0.03 -0.06 0.04 -0.04 1.64 1.62 2dmfA6 LEU 98 HG 0.01 0.07 0.19 -0.04 1.64 1.87 2dmfA6 LEU 98 HD13 0.04 -0.03 -0.19 -0.04 0.93 0.72 2dmfA6 LEU 98 HD23 0.07 -0.04 0.07 -0.04 0.89 0.95 2dmfA6 GLY 99 H 0.02 0.75 -0.50 -0.55 8.43 8.15 2dmfA6 GLY 99 HA2 0.02 -0.01 0.49 -0.51 4.01 3.99 2dmfA6 GLY 99 HA3 0.02 0.05 0.28 -0.51 4.01 3.85 2dmfA6 HIS 100 H 0.11 0.69 0.18 -0.55 8.41 8.85 2dmfA6 HIS 100 HA 0.00 -0.05 0.42 -0.75 4.63 4.24 2dmfA6 HIS 100 HB2 -0.00 -0.04 0.15 -0.04 3.26 3.34 2dmfA6 HIS 100 HB3 -0.00 0.16 0.29 -0.04 3.20 3.61 2dmfA6 HIS 100 HD2 0.00 -0.01 -0.11 -0.04 6.97 6.81 2dmfA6 HIS 100 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 2dmfA6 VAL 101 H -0.01 0.52 -0.32 -0.55 8.24 7.88 2dmfA6 VAL 101 HA -0.30 0.01 0.34 -0.75 4.13 3.43 2dmfA6 VAL 101 HB -0.02 0.21 0.08 -0.04 2.12 2.34 2dmfA6 VAL 101 HG13 -0.03 -0.04 -0.08 -0.04 0.97 0.79 2dmfA6 VAL 101 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.85 2dmfA6 ALA 102 H -0.04 0.41 -0.21 -0.55 8.40 8.02 2dmfA6 ALA 102 HA -0.04 0.01 0.40 -0.75 4.34 3.96 2dmfA6 ALA 102 HB3 0.00 0.02 0.16 -0.04 1.41 1.55 2dmfA6 LYS 103 H -0.03 0.52 0.07 -0.55 8.42 8.42 2dmfA6 LYS 103 HA -0.02 -0.01 0.35 -0.75 4.32 3.88 2dmfA6 LYS 103 HB2 -0.01 0.08 0.12 -0.04 1.87 2.03 2dmfA6 LYS 103 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 2dmfA6 LYS 103 HG2 0.01 -0.05 0.08 -0.04 1.46 1.45 2dmfA6 LYS 103 HG3 0.01 0.08 0.07 -0.04 1.46 1.57 2dmfA6 LYS 103 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 2dmfA6 LYS 103 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2dmfA6 LYS 103 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2dmfA6 LYS 103 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2dmfA6 ALA 104 H -0.16 0.47 -0.44 -0.55 8.40 7.72 2dmfA6 ALA 104 HA -0.06 0.00 0.51 -0.75 4.34 4.04 2dmfA6 ALA 104 HB3 -0.26 0.00 0.08 -0.04 1.41 1.19 2dmfA6 GLY 105 H -0.10 0.38 -0.30 -0.55 8.43 7.87 2dmfA6 GLY 105 HA2 -0.06 0.11 0.82 -0.51 4.01 4.37 2dmfA6 GLY 105 HA3 -0.06 -0.07 0.38 -0.51 4.01 3.74 2dmfA6 LEU 106 H -0.06 0.23 -0.50 -0.55 8.37 7.50 2dmfA6 LEU 106 HA -0.12 0.08 0.39 -0.75 4.35 3.94 2dmfA6 LEU 106 HB2 -0.03 0.09 0.07 -0.04 1.64 1.72 2dmfA6 LEU 106 HB3 -0.04 -0.08 -0.08 -0.04 1.64 1.40 2dmfA6 LEU 106 HG -0.04 0.05 -0.03 -0.04 1.64 1.58 2dmfA6 LEU 106 HD13 -0.00 -0.01 0.09 -0.04 0.93 0.96 2dmfA6 LEU 106 HD23 -0.05 -0.08 -0.21 -0.04 0.89 0.50 2dmfA6 GLY 107 H -0.20 0.14 -0.22 -0.55 8.43 7.60 2dmfA6 GLY 107 HA2 -0.23 -0.08 0.32 -0.51 4.01 3.52 2dmfA6 GLY 107 HA3 -0.09 0.15 0.50 -0.51 4.01 4.06 2dmfA6 THR 108 H -0.12 0.43 -1.01 -0.55 8.28 7.04 2dmfA6 THR 108 HA -0.10 0.10 0.78 -0.75 4.39 4.42 2dmfA6 THR 108 HB -0.05 -0.08 0.04 -0.04 4.32 4.19 2dmfA6 THR 108 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.05 2dmfA6 ALA 109 H -0.06 0.12 0.08 -0.55 8.40 8.00 2dmfA6 ALA 109 HA 0.02 -0.04 0.38 -0.75 4.34 3.94 2dmfA6 ALA 109 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 2dmfA6 MET 110 H 0.06 0.07 0.28 -0.55 8.47 8.33 2dmfA6 MET 110 HA 0.03 0.22 0.84 -0.75 4.52 4.86 2dmfA6 MET 110 HB2 0.01 -0.06 0.01 -0.04 2.15 2.07 2dmfA6 MET 110 HB3 -0.04 0.40 0.08 -0.04 2.03 2.43 2dmfA6 MET 110 HG2 0.13 -0.17 0.20 -0.04 2.63 2.75 2dmfA6 MET 110 HG3 0.11 -0.03 -0.06 -0.04 2.56 2.54 2dmfA6 MET 110 HE3 -0.33 0.12 0.01 -0.04 2.10 1.86 2dmfA6 LEU 111 H 0.17 0.06 0.11 -0.55 8.37 8.16 2dmfA6 LEU 111 HA 0.05 0.10 0.29 -0.75 4.35 4.04 2dmfA6 LEU 111 HB2 0.08 -0.11 0.08 -0.04 1.64 1.65 2dmfA6 LEU 111 HB3 0.03 0.12 -0.07 -0.04 1.64 1.68 2dmfA6 LEU 111 HG 0.09 -0.06 0.08 -0.04 1.64 1.71 2dmfA6 LEU 111 HD13 -0.22 0.02 -0.01 -0.04 0.93 0.68 2dmfA6 LEU 111 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 2dmfA6 TYR 112 H 0.18 0.07 -0.25 -0.55 8.29 7.75 2dmfA6 TYR 112 HA 0.06 0.07 0.27 -0.75 4.56 4.20 2dmfA6 TYR 112 HB2 0.05 -0.01 0.02 -0.04 3.06 3.08 2dmfA6 TYR 112 HB3 0.03 0.03 -0.08 -0.04 2.98 2.92 2dmfA6 TYR 112 HD2 0.09 0.00 -0.16 -0.04 7.15 7.04 2dmfA6 TYR 112 HE2 0.05 0.01 -0.05 -0.04 6.85 6.82 2dmfA6 GLU 113 H 0.15 0.15 -0.55 -0.55 8.60 7.80 2dmfA6 GLU 113 HA 0.05 0.01 0.49 -0.75 4.29 4.09 2dmfA6 GLU 113 HB2 0.06 0.14 0.24 -0.04 2.09 2.49 2dmfA6 GLU 113 HB3 0.03 -0.04 0.00 -0.04 1.99 1.95 2dmfA6 GLU 113 HG2 0.09 -0.05 0.02 -0.04 2.34 2.36 2dmfA6 GLU 113 HG3 0.15 -0.03 0.00 -0.04 2.34 2.43 2dmfA6 LEU 114 H 0.02 0.59 0.07 -0.55 8.37 8.50 2dmfA6 LEU 114 HA 0.00 -0.04 0.32 -0.75 4.35 3.87 2dmfA6 LEU 114 HB2 0.01 0.06 0.00 -0.04 1.64 1.67 2dmfA6 LEU 114 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 2dmfA6 LEU 114 HG 0.02 0.02 -0.13 -0.04 1.64 1.51 2dmfA6 LEU 114 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2dmfA6 LEU 114 HD23 0.00 -0.04 0.05 -0.04 0.89 0.87 2dmfA6 ILE 115 H -0.06 0.57 -0.57 -0.55 8.25 7.63 2dmfA6 ILE 115 HA -0.09 -0.00 0.33 -0.75 4.18 3.66 2dmfA6 ILE 115 HB -0.26 0.14 0.03 -0.04 1.89 1.76 2dmfA6 ILE 115 HG12 -0.16 0.00 -0.11 -0.04 1.49 1.18 2dmfA6 ILE 115 HG13 -0.09 0.06 -0.09 -0.04 1.21 1.06 2dmfA6 ILE 115 HG23 -0.37 -0.02 -0.15 -0.04 0.93 0.36 2dmfA6 ILE 115 HD13 -0.14 -0.04 -0.25 -0.04 0.88 0.41 2dmfA6 GLU 116 H -0.16 0.45 0.00 -0.55 8.60 8.35 2dmfA6 GLU 116 HA -0.11 -0.00 0.39 -0.75 4.29 3.81 2dmfA6 GLU 116 HB2 -0.06 0.09 0.30 -0.04 2.09 2.38 2dmfA6 GLU 116 HB3 -0.04 -0.07 0.04 -0.04 1.99 1.88 2dmfA6 GLU 116 HG2 -0.38 0.15 0.16 -0.04 2.34 2.23 2dmfA6 GLU 116 HG3 -0.13 -0.06 0.06 -0.04 2.34 2.17 2dmfA6 LYS 117 H -0.02 0.38 -0.04 -0.55 8.42 8.18 2dmfA6 LYS 117 HA 0.01 -0.02 0.33 -0.75 4.32 3.89 2dmfA6 LYS 117 HB2 0.02 0.00 0.03 -0.04 1.87 1.89 2dmfA6 LYS 117 HB3 0.02 0.12 0.05 -0.04 1.79 1.94 2dmfA6 LYS 117 HG2 0.04 0.00 -0.14 -0.04 1.46 1.32 2dmfA6 LYS 117 HG3 0.03 -0.05 -0.34 -0.04 1.46 1.06 2dmfA6 LYS 117 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.59 2dmfA6 LYS 117 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 2dmfA6 LYS 117 HE2 0.06 0.01 -0.09 -0.04 2.99 2.93 2dmfA6 LYS 117 HE3 0.07 0.01 -0.06 -0.04 2.99 2.96 2dmfA6 GLY 118 H 0.03 0.50 -0.24 -0.55 8.43 8.17 2dmfA6 GLY 118 HA2 0.09 -0.07 0.35 -0.51 4.01 3.86 2dmfA6 GLY 118 HA3 0.15 0.14 0.30 -0.51 4.01 4.10 2dmfA6 LYS 119 H 0.02 0.71 -0.36 -0.55 8.42 8.24 2dmfA6 LYS 119 HA 0.08 -0.04 0.44 -0.75 4.32 4.05 2dmfA6 LYS 119 HB2 -0.01 0.20 0.21 -0.04 1.87 2.23 2dmfA6 LYS 119 HB3 0.01 -0.08 0.05 -0.04 1.79 1.72 2dmfA6 LYS 119 HG2 -0.05 -0.09 0.07 -0.04 1.46 1.34 2dmfA6 LYS 119 HG3 -0.06 0.17 0.11 -0.04 1.46 1.63 2dmfA6 LYS 119 HD2 -0.10 0.01 0.00 -0.04 1.69 1.56 2dmfA6 LYS 119 HD3 -0.04 -0.06 0.04 -0.04 1.68 1.58 2dmfA6 LYS 119 HE2 -0.07 -0.04 -0.02 -0.04 2.99 2.82 2dmfA6 LYS 119 HE3 -0.08 -0.03 0.02 -0.04 2.99 2.86 2dmfA6 GLU 120 H 0.03 0.52 0.06 -0.55 8.60 8.66 2dmfA6 GLU 120 HA 0.03 0.01 0.46 -0.75 4.29 4.04 2dmfA6 GLU 120 HB2 0.02 -0.04 0.07 -0.04 2.09 2.09 2dmfA6 GLU 120 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 2dmfA6 GLU 120 HG2 0.02 0.17 0.06 -0.04 2.34 2.55 2dmfA6 GLU 120 HG3 0.02 -0.03 -0.45 -0.04 2.34 1.84 2dmfA6 ILE 121 H 0.03 0.55 -0.21 -0.55 8.25 8.07 2dmfA6 ILE 121 HA -0.01 0.02 0.36 -0.75 4.18 3.80 2dmfA6 ILE 121 HB -0.03 0.17 0.10 -0.04 1.89 2.09 2dmfA6 ILE 121 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.36 2dmfA6 ILE 121 HG13 0.01 0.06 -0.14 -0.04 1.21 1.10 2dmfA6 ILE 121 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.62 2dmfA6 ILE 121 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 2dmfA6 LEU 122 H 0.06 0.54 -0.18 -0.55 8.37 8.24 2dmfA6 LEU 122 HA -0.01 0.05 0.36 -0.75 4.35 4.00 2dmfA6 LEU 122 HB2 0.21 -0.03 -0.02 -0.04 1.64 1.75 2dmfA6 LEU 122 HB3 0.23 0.14 0.06 -0.04 1.64 2.03 2dmfA6 LEU 122 HG 0.13 -0.04 -0.53 -0.04 1.64 1.16 2dmfA6 LEU 122 HD13 0.12 -0.01 -0.17 -0.04 0.93 0.82 2dmfA6 LEU 122 HD23 0.27 -0.04 -0.35 -0.04 0.89 0.72 2dmfA6 THR 123 H 0.06 0.60 -0.14 -0.55 8.28 8.25 2dmfA6 THR 123 HA 0.05 -0.16 0.38 -0.75 4.39 3.91 2dmfA6 THR 123 HB 0.03 0.09 0.14 -0.04 4.32 4.54 2dmfA6 THR 123 HG23 0.03 -0.03 0.00 -0.04 1.22 1.18 2dmfA6 ASP 124 H 0.02 0.32 -0.61 -0.55 8.40 7.59 2dmfA6 ASP 124 HA 0.02 0.05 0.55 -0.75 4.63 4.49 2dmfA6 ASP 124 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 2dmfA6 ASP 124 HB3 0.01 0.17 0.13 -0.04 2.70 2.97 2dmfA6 ASN 125 H 0.01 0.37 -0.08 -0.55 8.53 8.28 2dmfA6 ASN 125 HA 0.02 0.10 0.70 -0.75 4.76 4.82 2dmfA6 ASN 125 HB2 0.00 -0.02 0.15 -0.04 2.88 2.97 2dmfA6 ASN 125 HB3 -0.00 -0.06 0.07 -0.04 2.79 2.76 2dmfA6 ASN 125 HD21 -0.04 -0.09 0.01 -0.04 7.03 6.87 2dmfA6 ASN 125 HD22 -0.10 -0.09 -0.16 -0.04 7.74 7.36 2dmfA6 ASN 126 H 0.03 0.28 -0.83 -0.55 8.53 7.46 2dmfA6 ASN 126 HA 0.06 0.03 0.30 -0.75 4.76 4.40 2dmfA6 ASN 126 HB2 0.05 -0.07 0.08 -0.04 2.88 2.90 2dmfA6 ASN 126 HB3 0.04 0.06 0.06 -0.04 2.79 2.91 2dmfA6 ASN 126 HD21 0.03 0.04 -0.02 -0.04 7.03 7.04 2dmfA6 ASN 126 HD22 0.03 -0.02 -0.09 -0.04 7.74 7.62 2dmfA6 ILE 127 H 0.04 0.10 -0.38 -0.55 8.25 7.46 2dmfA6 ILE 127 HA 0.03 0.14 0.71 -0.75 4.18 4.30 2dmfA6 ILE 127 HB 0.04 0.02 0.08 -0.04 1.89 2.00 2dmfA6 ILE 127 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 2dmfA6 ILE 127 HG13 0.02 0.03 -0.07 -0.04 1.21 1.16 2dmfA6 ILE 127 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.81 2dmfA6 ILE 127 HD13 0.03 0.02 0.01 -0.04 0.88 0.90 2dmfA6 PRO 128 HA 0.07 0.11 0.28 -0.51 4.44 4.39 2dmfA6 PRO 128 HB2 0.08 0.07 -0.00 -0.04 2.28 2.38 2dmfA6 PRO 128 HB3 0.23 -0.05 0.11 -0.04 2.02 2.27 2dmfA6 PRO 128 HG2 -0.25 -0.02 0.12 -0.04 2.03 1.84 2dmfA6 PRO 128 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 2dmfA6 PRO 128 HD2 -0.07 0.05 0.27 -0.04 3.68 3.89 2dmfA6 PRO 128 HD3 0.10 0.29 0.30 -0.04 3.65 4.29 2dmfA6 HIS 129 H -0.07 0.09 -0.10 -0.55 8.41 7.79 2dmfA6 HIS 129 HA 0.00 0.01 0.31 -0.75 4.63 4.20 2dmfA6 HIS 129 HB2 -0.00 -0.05 0.05 -0.04 3.26 3.22 2dmfA6 HIS 129 HB3 -0.00 0.12 -0.12 -0.04 3.20 3.15 2dmfA6 HIS 129 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 2dmfA6 HIS 129 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.68 2dmfA6 GLY 130 H 0.11 0.07 -0.35 -0.55 8.43 7.71 2dmfA6 GLY 130 HA2 0.04 0.08 0.20 -0.51 4.01 3.83 2dmfA6 GLY 130 HA3 0.05 0.08 0.78 -0.51 4.01 4.41 2dmfA6 GLN 131 H 0.02 0.02 0.13 -0.55 8.47 8.10 2dmfA6 GLN 131 HA 0.01 0.21 0.72 -0.75 4.36 4.54 2dmfA6 GLN 131 HB2 0.00 -0.10 0.17 -0.04 2.15 2.18 2dmfA6 GLN 131 HB3 0.00 0.05 -0.00 -0.04 2.02 2.02 2dmfA6 GLN 131 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 2dmfA6 GLN 131 HG3 0.01 -0.00 -0.09 -0.04 2.39 2.27 2dmfA6 GLN 131 HE21 0.01 0.04 -0.02 -0.04 6.97 6.95 2dmfA6 GLN 131 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2dmfA6 SER 132 H 0.00 -0.09 0.11 -0.55 8.46 7.94 2dmfA6 SER 132 HA -0.01 0.24 0.91 -0.75 4.49 4.88 2dmfA6 SER 132 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2dmfA6 SER 132 HB3 -0.00 -0.07 0.16 -0.04 3.93 3.98 2dmfA6 GLY 133 H 0.00 -0.08 0.12 -0.55 8.43 7.94 2dmfA6 GLY 133 HA2 0.02 0.19 0.39 -0.51 4.01 4.10 2dmfA6 GLY 133 HA3 -0.00 0.25 0.91 -0.51 4.01 4.66 2dmfA6 PRO 134 HA 0.01 0.06 0.41 -0.51 4.44 4.40 2dmfA6 PRO 134 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 2dmfA6 PRO 134 HB3 0.02 -0.02 0.15 -0.04 2.02 2.12 2dmfA6 PRO 134 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 2dmfA6 PRO 134 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 2dmfA6 PRO 134 HD2 0.03 0.16 0.24 -0.04 3.68 4.07 2dmfA6 PRO 134 HD3 0.03 0.17 0.22 -0.04 3.65 4.03 2dmfA6 SER 135 H 0.00 0.06 -0.83 -0.55 8.46 7.15 2dmfA6 SER 135 HA 0.00 0.13 0.77 -0.75 4.49 4.64 2dmfA6 SER 135 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.88 2dmfA6 SER 135 HB3 -0.01 0.05 0.10 -0.04 3.93 4.02 2dmfA6 SER 136 H -0.00 0.28 0.04 -0.55 8.46 8.22 2dmfA6 SER 136 HA -0.01 0.16 0.90 -0.75 4.49 4.78 2dmfA6 SER 136 HB2 -0.00 0.07 -0.15 -0.04 3.95 3.82 2dmfA6 SER 136 HB3 -0.00 0.01 0.11 -0.04 3.93 4.00 2dmfA6 GLY 137 H -0.01 0.21 -0.03 -0.55 8.43 8.06 2dmfA6 GLY 137 HA2 -0.00 0.19 0.50 -0.51 4.01 4.19 2dmfA6 GLY 137 HA3 -0.00 0.05 0.16 -0.51 4.01 3.70