============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 29 0.900 -3.190 1.674 10.559 -99.200 -91.000 TRP 30 1.040 -2.396 5.603 3.885 -99.200 -91.000 TRP6 30 1.020 -3.553 3.549 3.783 -99.200 -91.000 HIS 35 0.900 2.072 21.484 -2.499 -99.200 -91.000 HIS 37 0.900 -2.499 19.399 -9.852 -99.200 -91.000 TYR 43 0.840 -5.297 9.815 1.415 -99.200 -91.000 TYR 47 0.840 -5.174 -6.455 -1.384 -99.200 -91.000 TRP 55 1.040 0.379 -6.183 -8.114 -99.200 -91.000 TRP6 55 1.020 1.599 -5.412 -6.247 -99.200 -91.000 PHE 64 1.000 -8.163 2.243 9.065 -99.200 -91.000 TYR 76 0.840 -0.978 -11.722 0.869 -99.200 -91.000 TRP 91 1.040 1.331 3.407 -7.847 -99.200 -91.000 TRP6 91 1.020 -0.676 2.731 -6.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm4A12 GLY 1 HA2 -0.02 -0.02 0.12 -0.51 4.01 3.59 2dm4A12 GLY 1 HA3 -0.01 -0.08 0.17 -0.51 4.01 3.58 2dm4A12 SER 2 H -0.01 0.17 0.00 -0.55 8.46 8.07 2dm4A12 SER 2 HA -0.00 0.19 0.90 -0.75 4.49 4.82 2dm4A12 SER 2 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 2dm4A12 SER 2 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.76 2dm4A12 SER 3 H 0.00 0.24 -0.05 -0.55 8.46 8.11 2dm4A12 SER 3 HA 0.01 0.09 0.60 -0.75 4.49 4.44 2dm4A12 SER 3 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 2dm4A12 SER 3 HB3 0.00 0.02 0.17 -0.04 3.93 4.08 2dm4A12 GLY 4 H 0.03 0.31 0.09 -0.55 8.43 8.31 2dm4A12 GLY 4 HA2 0.05 -0.02 0.34 -0.51 4.01 3.87 2dm4A12 GLY 4 HA3 0.02 0.03 0.32 -0.51 4.01 3.86 2dm4A12 SER 5 H 0.03 0.13 -0.02 -0.55 8.46 8.06 2dm4A12 SER 5 HA 0.02 0.17 0.85 -0.75 4.49 4.77 2dm4A12 SER 5 HB2 0.01 0.06 -0.04 -0.04 3.95 3.94 2dm4A12 SER 5 HB3 0.01 0.11 -0.23 -0.04 3.93 3.77 2dm4A12 SER 6 H 0.02 0.15 0.12 -0.55 8.46 8.21 2dm4A12 SER 6 HA 0.03 0.06 0.50 -0.75 4.49 4.33 2dm4A12 SER 6 HB2 0.02 0.02 0.12 -0.04 3.95 4.06 2dm4A12 SER 6 HB3 0.02 -0.00 0.13 -0.04 3.93 4.04 2dm4A12 GLY 7 H 0.02 0.24 0.24 -0.55 8.43 8.39 2dm4A12 GLY 7 HA2 0.02 0.17 0.64 -0.51 4.01 4.33 2dm4A12 GLY 7 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 2dm4A12 PRO 8 HA 0.04 0.16 0.49 -0.51 4.44 4.62 2dm4A12 PRO 8 HB2 0.07 -0.21 0.08 -0.04 2.28 2.18 2dm4A12 PRO 8 HB3 0.05 0.05 0.15 -0.04 2.02 2.22 2dm4A12 PRO 8 HG2 0.07 0.22 0.16 -0.04 2.03 2.45 2dm4A12 PRO 8 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 2dm4A12 PRO 8 HD2 0.03 0.11 0.28 -0.04 3.68 4.07 2dm4A12 PRO 8 HD3 0.03 0.16 0.18 -0.04 3.65 3.97 2dm4A12 ASP 9 H 0.04 0.07 -0.14 -0.55 8.40 7.81 2dm4A12 ASP 9 HA 0.04 0.04 0.24 -0.75 4.63 4.19 2dm4A12 ASP 9 HB2 0.02 0.01 0.17 -0.04 2.71 2.87 2dm4A12 ASP 9 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.61 2dm4A12 ALA 10 H 0.00 0.07 -0.60 -0.55 8.40 7.32 2dm4A12 ALA 10 HA -0.02 -0.07 0.59 -0.75 4.34 4.08 2dm4A12 ALA 10 HB3 -0.03 0.05 -0.14 -0.04 1.41 1.26 2dm4A12 PRO 11 HA 0.11 0.20 0.29 -0.51 4.44 4.52 2dm4A12 PRO 11 HB2 0.16 -0.07 0.06 -0.04 2.28 2.38 2dm4A12 PRO 11 HB3 0.11 0.08 0.04 -0.04 2.02 2.22 2dm4A12 PRO 11 HG2 -0.11 -0.03 -0.12 -0.04 2.03 1.73 2dm4A12 PRO 11 HG3 -0.38 -0.03 -0.23 -0.04 2.03 1.35 2dm4A12 PRO 11 HD2 -0.05 0.11 0.11 -0.04 3.68 3.81 2dm4A12 PRO 11 HD3 0.01 0.06 0.06 -0.04 3.65 3.73 2dm4A12 ARG 12 H 0.15 0.36 0.21 -0.55 8.46 8.62 2dm4A12 ARG 12 HA 0.09 0.09 0.67 -0.75 4.34 4.44 2dm4A12 ARG 12 HB2 0.07 0.05 -0.07 -0.04 1.90 1.91 2dm4A12 ARG 12 HB3 0.07 -0.12 0.13 -0.04 1.80 1.84 2dm4A12 ARG 12 HG2 0.06 0.02 -0.06 -0.04 1.67 1.65 2dm4A12 ARG 12 HG3 0.07 0.07 -0.73 -0.04 1.67 1.04 2dm4A12 ARG 12 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.20 2dm4A12 ARG 12 HD3 0.05 0.02 -0.06 -0.04 3.22 3.20 2dm4A12 ASN 13 H 0.08 0.14 0.14 -0.55 8.53 8.35 2dm4A12 ASN 13 HA 0.08 0.05 0.31 -0.75 4.76 4.45 2dm4A12 ASN 13 HB2 0.08 0.07 -0.35 -0.04 2.88 2.65 2dm4A12 ASN 13 HB3 0.08 0.02 0.19 -0.04 2.79 3.04 2dm4A12 ASN 13 HD21 0.06 -0.11 -0.09 -0.04 7.03 6.85 2dm4A12 ASN 13 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 2dm4A12 LEU 14 H 0.12 0.02 -0.07 -0.55 8.37 7.90 2dm4A12 LEU 14 HA 0.27 0.37 0.62 -0.75 4.35 4.85 2dm4A12 LEU 14 HB2 0.15 -0.07 -0.04 -0.04 1.64 1.64 2dm4A12 LEU 14 HB3 0.12 0.04 0.14 -0.04 1.64 1.90 2dm4A12 LEU 14 HG 0.17 -0.05 -0.27 -0.04 1.64 1.45 2dm4A12 LEU 14 HD13 0.28 -0.01 -0.17 -0.04 0.93 0.98 2dm4A12 LEU 14 HD23 0.11 0.02 -0.11 -0.04 0.89 0.87 2dm4A12 GLN 15 H 0.21 0.55 0.23 -0.55 8.47 8.91 2dm4A12 GLN 15 HA 0.08 0.13 0.93 -0.75 4.36 4.76 2dm4A12 GLN 15 HB2 0.07 0.04 0.07 -0.04 2.15 2.29 2dm4A12 GLN 15 HB3 0.02 -0.00 -0.06 -0.04 2.02 1.94 2dm4A12 GLN 15 HG2 0.07 -0.00 -0.46 -0.04 2.40 1.96 2dm4A12 GLN 15 HG3 0.03 -0.03 -0.10 -0.04 2.39 2.25 2dm4A12 GLN 15 HE21 0.04 -0.03 -0.07 -0.04 6.97 6.87 2dm4A12 GLN 15 HE22 0.03 -0.02 0.00 -0.04 7.69 7.67 2dm4A12 LEU 16 H 0.08 0.18 0.06 -0.55 8.37 8.14 2dm4A12 LEU 16 HA 0.10 0.13 0.75 -0.75 4.35 4.57 2dm4A12 LEU 16 HB2 0.06 0.00 -0.01 -0.04 1.64 1.65 2dm4A12 LEU 16 HB3 0.07 0.02 -0.14 -0.04 1.64 1.55 2dm4A12 LEU 16 HG 0.11 0.01 -0.15 -0.04 1.64 1.57 2dm4A12 LEU 16 HD13 0.19 -0.05 -0.33 -0.04 0.93 0.70 2dm4A12 LEU 16 HD23 0.10 0.01 -0.16 -0.04 0.89 0.80 2dm4A12 SER 17 H 0.01 0.69 0.23 -0.55 8.46 8.84 2dm4A12 SER 17 HA -0.02 0.19 0.86 -0.75 4.49 4.77 2dm4A12 SER 17 HB2 -0.07 -0.04 0.08 -0.04 3.95 3.88 2dm4A12 SER 17 HB3 -0.07 0.03 -0.02 -0.04 3.93 3.83 2dm4A12 LEU 18 H -0.03 0.22 0.17 -0.55 8.37 8.18 2dm4A12 LEU 18 HA -0.02 0.20 1.02 -0.75 4.35 4.79 2dm4A12 LEU 18 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.61 2dm4A12 LEU 18 HB3 -0.02 0.10 0.00 -0.04 1.64 1.68 2dm4A12 LEU 18 HG -0.04 0.33 0.14 -0.04 1.64 2.03 2dm4A12 LEU 18 HD13 -0.02 -0.01 -0.39 -0.04 0.93 0.47 2dm4A12 LEU 18 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.83 2dm4A12 PRO 19 HA -0.00 0.04 0.46 -0.51 4.44 4.43 2dm4A12 PRO 19 HB2 -0.00 -0.14 -0.08 -0.04 2.28 2.02 2dm4A12 PRO 19 HB3 0.01 0.06 0.01 -0.04 2.02 2.05 2dm4A12 PRO 19 HG2 -0.02 0.26 0.17 -0.04 2.03 2.40 2dm4A12 PRO 19 HG3 -0.02 -0.01 -0.08 -0.04 2.03 1.88 2dm4A12 PRO 19 HD2 -0.03 0.38 0.27 -0.04 3.68 4.26 2dm4A12 PRO 19 HD3 -0.02 0.03 -0.02 -0.04 3.65 3.60 2dm4A12 ARG 20 H -0.01 0.18 0.19 -0.55 8.46 8.28 2dm4A12 ARG 20 HA -0.01 0.16 0.43 -0.75 4.34 4.17 2dm4A12 ARG 20 HB2 -0.01 -0.01 0.14 -0.04 1.90 1.99 2dm4A12 ARG 20 HB3 -0.01 0.08 0.12 -0.04 1.80 1.95 2dm4A12 ARG 20 HG2 -0.01 -0.00 0.08 -0.04 1.67 1.70 2dm4A12 ARG 20 HG3 -0.00 0.00 -0.16 -0.04 1.67 1.46 2dm4A12 ARG 20 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2dm4A12 ARG 20 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.17 2dm4A12 GLU 21 H -0.00 -0.03 -0.79 -0.55 8.60 7.23 2dm4A12 GLU 21 HA -0.00 0.20 0.74 -0.75 4.29 4.47 2dm4A12 GLU 21 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.96 2dm4A12 GLU 21 HB3 -0.00 0.01 0.17 -0.04 1.99 2.13 2dm4A12 GLU 21 HG2 -0.00 0.05 0.04 -0.04 2.34 2.38 2dm4A12 GLU 21 HG3 -0.00 -0.02 -0.30 -0.04 2.34 1.98 2dm4A12 ALA 22 H -0.01 0.47 -0.19 -0.55 8.40 8.13 2dm4A12 ALA 22 HA -0.01 0.07 0.59 -0.75 4.34 4.23 2dm4A12 ALA 22 HB3 -0.01 -0.02 -0.12 -0.04 1.41 1.22 2dm4A12 GLU 23 H -0.02 0.16 0.12 -0.55 8.60 8.32 2dm4A12 GLU 23 HA -0.02 0.20 0.88 -0.75 4.29 4.60 2dm4A12 GLU 23 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 2dm4A12 GLU 23 HB3 -0.01 0.00 0.09 -0.04 1.99 2.03 2dm4A12 GLU 23 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.24 2dm4A12 GLU 23 HG3 -0.01 -0.05 -0.19 -0.04 2.34 2.04 2dm4A12 GLY 24 H -0.03 0.19 0.17 -0.55 8.43 8.21 2dm4A12 GLY 24 HA2 -0.07 0.00 0.08 -0.51 4.01 3.51 2dm4A12 GLY 24 HA3 -0.05 0.16 0.40 -0.51 4.01 4.01 2dm4A12 VAL 25 H -0.06 0.12 -0.38 -0.55 8.24 7.37 2dm4A12 VAL 25 HA -0.12 0.41 0.95 -0.75 4.13 4.62 2dm4A12 VAL 25 HB -0.04 0.00 -0.20 -0.04 2.12 1.83 2dm4A12 VAL 25 HG13 -0.05 -0.02 -0.39 -0.04 0.97 0.47 2dm4A12 VAL 25 HG23 -0.05 -0.01 -0.26 -0.04 0.95 0.59 2dm4A12 ILE 26 H -0.15 0.70 0.15 -0.55 8.25 8.40 2dm4A12 ILE 26 HA -0.06 0.29 1.04 -0.75 4.18 4.70 2dm4A12 ILE 26 HB -0.17 -0.03 0.09 -0.04 1.89 1.74 2dm4A12 ILE 26 HG12 -0.10 0.04 -0.21 -0.04 1.49 1.18 2dm4A12 ILE 26 HG13 -0.22 -0.08 -0.47 -0.04 1.21 0.41 2dm4A12 ILE 26 HG23 -0.01 -0.00 -0.26 -0.04 0.93 0.62 2dm4A12 ILE 26 HD13 -0.25 0.00 -0.12 -0.04 0.88 0.48 2dm4A12 VAL 27 H -0.01 0.66 0.19 -0.55 8.24 8.53 2dm4A12 VAL 27 HA 0.06 0.24 0.93 -0.75 4.13 4.59 2dm4A12 VAL 27 HB 0.03 -0.07 0.01 -0.04 2.12 2.05 2dm4A12 VAL 27 HG13 0.39 0.03 -0.17 -0.04 0.97 1.18 2dm4A12 VAL 27 HG23 0.05 -0.04 -0.17 -0.04 0.95 0.74 2dm4A12 GLY 28 H 0.15 0.33 0.22 -0.55 8.43 8.58 2dm4A12 GLY 28 HA2 0.24 0.07 0.68 -0.51 4.01 4.48 2dm4A12 GLY 28 HA3 0.34 -0.02 0.22 -0.51 4.01 4.05 2dm4A12 HIS 29 H 0.34 0.40 0.20 -0.55 8.41 8.80 2dm4A12 HIS 29 HA -0.37 0.20 1.07 -0.75 4.63 4.78 2dm4A12 HIS 29 HB2 0.02 0.11 0.19 -0.04 3.26 3.54 2dm4A12 HIS 29 HB3 -0.12 0.05 0.15 -0.04 3.20 3.24 2dm4A12 HIS 29 HD2 0.11 -0.08 -0.99 -0.04 6.97 5.96 2dm4A12 HIS 29 HE1 -0.20 -0.05 -0.07 -0.04 7.75 7.39 2dm4A12 TRP 30 H -0.52 0.56 0.34 -0.55 7.97 7.81 2dm4A12 TRP 30 HA 0.05 0.29 0.43 -0.75 4.62 4.64 2dm4A12 TRP 30 HB2 0.00 -0.06 0.04 -0.04 3.23 3.17 2dm4A12 TRP 30 HB3 0.06 0.00 -0.23 -0.04 3.23 3.02 2dm4A12 TRP 30 HD1 -0.23 0.13 -0.34 -0.04 7.22 6.74 2dm4A12 TRP 30 HE1 -0.51 0.05 -0.16 -0.04 10.20 9.53 2dm4A12 TRP 30 HE3 0.09 0.02 -0.80 -0.04 7.59 6.86 2dm4A12 TRP 30 HZ2 0.05 0.21 -0.14 -0.04 7.44 7.52 2dm4A12 TRP 30 HZ3 0.06 -0.03 -0.31 -0.04 7.13 6.81 2dm4A12 TRP 30 HH2 -0.01 0.01 -0.54 -0.04 7.19 6.61 2dm4A12 ALA 31 H 0.27 0.46 0.32 -0.55 8.40 8.90 2dm4A12 ALA 31 HA -0.02 0.19 0.99 -0.75 4.34 4.75 2dm4A12 ALA 31 HB3 0.05 0.04 0.01 -0.04 1.41 1.47 2dm4A12 PRO 32 HA 0.07 0.08 0.41 -0.51 4.44 4.49 2dm4A12 PRO 32 HB2 0.07 0.16 -0.04 -0.04 2.28 2.43 2dm4A12 PRO 32 HB3 0.06 -0.02 0.09 -0.04 2.02 2.11 2dm4A12 PRO 32 HG2 0.03 0.04 0.03 -0.04 2.03 2.09 2dm4A12 PRO 32 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 2dm4A12 PRO 32 HD2 0.01 0.06 0.22 -0.04 3.68 3.94 2dm4A12 PRO 32 HD3 -0.04 0.13 0.21 -0.04 3.65 3.92 2dm4A12 PRO 33 HA 0.08 0.19 0.36 -0.51 4.44 4.56 2dm4A12 PRO 33 HB2 0.07 -0.21 -0.34 -0.04 2.28 1.75 2dm4A12 PRO 33 HB3 0.09 0.29 -0.39 -0.04 2.02 1.97 2dm4A12 PRO 33 HG2 0.10 -0.09 -0.06 -0.04 2.03 1.93 2dm4A12 PRO 33 HG3 0.16 0.11 0.03 -0.04 2.03 2.28 2dm4A12 PRO 33 HD2 0.22 0.02 0.15 -0.04 3.68 4.03 2dm4A12 PRO 33 HD3 0.27 0.11 0.09 -0.04 3.65 4.08 2dm4A12 ILE 34 H 0.07 0.21 0.10 -0.55 8.25 8.08 2dm4A12 ILE 34 HA 0.06 0.09 0.39 -0.75 4.18 3.96 2dm4A12 ILE 34 HB 0.07 -0.09 0.13 -0.04 1.89 1.96 2dm4A12 ILE 34 HG12 0.05 0.01 0.03 -0.04 1.49 1.53 2dm4A12 ILE 34 HG13 0.05 0.05 0.10 -0.04 1.21 1.37 2dm4A12 ILE 34 HG23 0.07 -0.00 -0.09 -0.04 0.93 0.86 2dm4A12 ILE 34 HD13 0.04 -0.01 0.03 -0.04 0.88 0.90 2dm4A12 HIS 35 H 0.11 0.09 -0.19 -0.55 8.41 7.88 2dm4A12 HIS 35 HA 0.02 0.17 0.66 -0.75 4.63 4.73 2dm4A12 HIS 35 HB2 0.01 0.03 -0.24 -0.04 3.26 3.02 2dm4A12 HIS 35 HB3 0.01 -0.07 0.02 -0.04 3.20 3.11 2dm4A12 HIS 35 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 2dm4A12 HIS 35 HE1 -0.05 0.00 -0.08 -0.04 7.75 7.58 2dm4A12 THR 36 H -0.23 0.21 -0.01 -0.55 8.28 7.71 2dm4A12 THR 36 HA 0.04 0.10 0.87 -0.75 4.39 4.65 2dm4A12 THR 36 HB -0.01 -0.05 0.02 -0.04 4.32 4.25 2dm4A12 THR 36 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 2dm4A12 HIS 37 H 0.11 0.12 0.14 -0.55 8.41 8.23 2dm4A12 HIS 37 HA 0.04 0.08 0.37 -0.75 4.63 4.38 2dm4A12 HIS 37 HB2 0.00 0.02 0.12 -0.04 3.26 3.36 2dm4A12 HIS 37 HB3 -0.03 -0.06 0.12 -0.04 3.20 3.19 2dm4A12 HIS 37 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 2dm4A12 HIS 37 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 2dm4A12 GLY 38 H 0.10 0.10 -0.13 -0.55 8.43 7.96 2dm4A12 GLY 38 HA2 0.02 0.22 0.64 -0.51 4.01 4.39 2dm4A12 GLY 38 HA3 0.12 -0.03 0.27 -0.51 4.01 3.85 2dm4A12 LEU 39 H -0.00 0.11 0.11 -0.55 8.37 8.05 2dm4A12 LEU 39 HA -0.03 0.04 0.35 -0.75 4.35 3.96 2dm4A12 LEU 39 HB2 -0.01 0.02 0.12 -0.04 1.64 1.72 2dm4A12 LEU 39 HB3 -0.02 -0.06 0.12 -0.04 1.64 1.64 2dm4A12 LEU 39 HG -0.03 0.06 -0.47 -0.04 1.64 1.16 2dm4A12 LEU 39 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2dm4A12 LEU 39 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 2dm4A12 ILE 40 H -0.04 0.09 0.17 -0.55 8.25 7.93 2dm4A12 ILE 40 HA -0.13 0.20 0.66 -0.75 4.18 4.15 2dm4A12 ILE 40 HB -0.08 -0.03 0.16 -0.04 1.89 1.89 2dm4A12 ILE 40 HG12 -0.05 0.02 0.01 -0.04 1.49 1.43 2dm4A12 ILE 40 HG13 -0.03 -0.02 0.10 -0.04 1.21 1.22 2dm4A12 ILE 40 HG23 -0.59 0.04 -0.10 -0.04 0.93 0.24 2dm4A12 ILE 40 HD13 0.12 -0.00 0.01 -0.04 0.88 0.97 2dm4A12 ARG 41 H -0.13 0.32 0.26 -0.55 8.46 8.36 2dm4A12 ARG 41 HA -0.07 0.04 0.38 -0.75 4.34 3.94 2dm4A12 ARG 41 HB2 -0.09 -0.03 -0.10 -0.04 1.90 1.64 2dm4A12 ARG 41 HB3 -0.06 -0.02 -0.08 -0.04 1.80 1.61 2dm4A12 ARG 41 HG2 -0.05 -0.02 -0.10 -0.04 1.67 1.47 2dm4A12 ARG 41 HG3 -0.07 -0.06 -0.21 -0.04 1.67 1.29 2dm4A12 ARG 41 HD2 -0.05 0.15 -0.33 -0.04 3.22 2.94 2dm4A12 ARG 41 HD3 -0.04 -0.02 -0.12 -0.04 3.22 3.00 2dm4A12 GLU 42 H -0.24 0.26 0.07 -0.55 8.60 8.14 2dm4A12 GLU 42 HA -0.20 0.21 0.38 -0.75 4.29 3.92 2dm4A12 GLU 42 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 2dm4A12 GLU 42 HB3 -0.02 0.22 -0.01 -0.04 1.99 2.13 2dm4A12 GLU 42 HG2 -0.07 -0.06 -0.26 -0.04 2.34 1.90 2dm4A12 GLU 42 HG3 -0.01 -0.04 -0.19 -0.04 2.34 2.06 2dm4A12 TYR 43 H 0.18 0.48 0.21 -0.55 8.29 8.61 2dm4A12 TYR 43 HA -0.03 0.21 1.21 -0.75 4.56 5.19 2dm4A12 TYR 43 HB2 0.35 0.10 0.09 -0.04 3.06 3.56 2dm4A12 TYR 43 HB3 -0.06 -0.02 -0.06 -0.04 2.98 2.79 2dm4A12 TYR 43 HD2 0.13 0.12 -0.11 -0.04 7.15 7.25 2dm4A12 TYR 43 HE2 0.10 0.04 -0.06 -0.04 6.85 6.89 2dm4A12 ILE 44 H -0.03 0.50 0.33 -0.55 8.25 8.50 2dm4A12 ILE 44 HA 0.09 0.20 0.89 -0.75 4.18 4.60 2dm4A12 ILE 44 HB 0.01 -0.04 0.00 -0.04 1.89 1.82 2dm4A12 ILE 44 HG12 0.17 -0.01 -0.11 -0.04 1.49 1.50 2dm4A12 ILE 44 HG13 0.10 0.04 -0.36 -0.04 1.21 0.94 2dm4A12 ILE 44 HG23 0.08 -0.03 -0.07 -0.04 0.93 0.87 2dm4A12 ILE 44 HD13 0.09 -0.01 -0.14 -0.04 0.88 0.78 2dm4A12 VAL 45 H 0.12 0.71 0.37 -0.55 8.24 8.90 2dm4A12 VAL 45 HA 0.04 0.28 1.11 -0.75 4.13 4.81 2dm4A12 VAL 45 HB 0.08 -0.04 -0.11 -0.04 2.12 2.02 2dm4A12 VAL 45 HG13 -0.18 -0.01 -0.38 -0.04 0.97 0.35 2dm4A12 VAL 45 HG23 0.17 0.00 0.01 -0.04 0.95 1.09 2dm4A12 GLU 46 H 0.19 0.81 0.34 -0.55 8.60 9.40 2dm4A12 GLU 46 HA 0.21 0.45 1.09 -0.75 4.29 5.29 2dm4A12 GLU 46 HB2 -0.22 0.01 0.06 -0.04 2.09 1.89 2dm4A12 GLU 46 HB3 0.08 -0.00 -0.14 -0.04 1.99 1.88 2dm4A12 GLU 46 HG2 -0.14 -0.01 -0.15 -0.04 2.34 2.00 2dm4A12 GLU 46 HG3 0.09 0.04 -0.24 -0.04 2.34 2.19 2dm4A12 TYR 47 H -0.00 0.55 0.30 -0.55 8.29 8.58 2dm4A12 TYR 47 HA 0.14 0.47 1.10 -0.75 4.56 5.52 2dm4A12 TYR 47 HB2 0.09 -0.04 -0.07 -0.04 3.06 3.00 2dm4A12 TYR 47 HB3 0.10 -0.06 -0.15 -0.04 2.98 2.83 2dm4A12 TYR 47 HD2 0.10 -0.03 -0.16 -0.04 7.15 7.02 2dm4A12 TYR 47 HE2 0.04 0.05 -0.10 -0.04 6.85 6.79 2dm4A12 SER 48 H -0.33 0.48 0.24 -0.55 8.46 8.30 2dm4A12 SER 48 HA -0.56 0.08 0.69 -0.75 4.49 3.94 2dm4A12 SER 48 HB2 -2.18 0.02 -0.17 -0.04 3.95 1.58 2dm4A12 SER 48 HB3 -3.18 -0.03 -0.06 -0.04 3.93 0.62 2dm4A12 ARG 49 H -0.43 0.17 0.13 -0.55 8.46 7.77 2dm4A12 ARG 49 HA -0.98 0.09 0.55 -0.75 4.34 3.24 2dm4A12 ARG 49 HB2 -0.49 -0.02 0.11 -0.04 1.90 1.47 2dm4A12 ARG 49 HB3 -0.33 0.01 -0.03 -0.04 1.80 1.41 2dm4A12 ARG 49 HG2 -0.38 0.08 -0.13 -0.04 1.67 1.20 2dm4A12 ARG 49 HG3 -0.91 0.04 0.04 -0.04 1.67 0.80 2dm4A12 ARG 49 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.04 2dm4A12 ARG 49 HD3 -0.13 -0.03 -0.01 -0.04 3.22 3.00 2dm4A12 SER 50 H -0.38 0.33 0.17 -0.55 8.46 8.03 2dm4A12 SER 50 HA -0.17 -0.00 0.33 -0.75 4.49 3.90 2dm4A12 SER 50 HB2 -0.11 -0.04 0.04 -0.04 3.95 3.80 2dm4A12 SER 50 HB3 -0.13 0.01 0.19 -0.04 3.93 3.95 2dm4A12 GLY 51 H -0.16 0.11 0.34 -0.55 8.43 8.17 2dm4A12 GLY 51 HA2 -0.06 -0.05 0.32 -0.51 4.01 3.71 2dm4A12 GLY 51 HA3 -0.09 0.18 0.97 -0.51 4.01 4.56 2dm4A12 SER 52 H -0.11 0.16 0.22 -0.55 8.46 8.19 2dm4A12 SER 52 HA -0.08 0.07 0.55 -0.75 4.49 4.28 2dm4A12 SER 52 HB2 -0.15 -0.09 0.14 -0.04 3.95 3.80 2dm4A12 SER 52 HB3 -0.16 0.20 -0.10 -0.04 3.93 3.82 2dm4A12 LYS 53 H -0.03 0.19 0.11 -0.55 8.42 8.14 2dm4A12 LYS 53 HA 0.13 0.21 0.77 -0.75 4.32 4.68 2dm4A12 LYS 53 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 2dm4A12 LYS 53 HB3 0.05 0.03 0.18 -0.04 1.79 2.01 2dm4A12 LYS 53 HG2 0.03 0.04 -0.04 -0.04 1.46 1.45 2dm4A12 LYS 53 HG3 0.01 -0.10 -0.13 -0.04 1.46 1.19 2dm4A12 LYS 53 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2dm4A12 LYS 53 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2dm4A12 LYS 53 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2dm4A12 LYS 53 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 2dm4A12 MET 54 H -0.09 0.10 -0.42 -0.55 8.47 7.51 2dm4A12 MET 54 HA 0.07 0.19 0.93 -0.75 4.52 4.96 2dm4A12 MET 54 HB2 -0.08 -0.05 0.10 -0.04 2.15 2.07 2dm4A12 MET 54 HB3 -0.05 0.05 -0.04 -0.04 2.03 1.94 2dm4A12 MET 54 HG2 -0.02 0.01 -0.03 -0.04 2.63 2.54 2dm4A12 MET 54 HG3 0.01 0.08 -0.01 -0.04 2.56 2.60 2dm4A12 MET 54 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 2dm4A12 TRP 55 H 0.24 0.20 0.06 -0.55 7.97 7.92 2dm4A12 TRP 55 HA -0.19 0.29 0.98 -0.75 4.62 4.94 2dm4A12 TRP 55 HB2 -0.15 -0.03 0.03 -0.04 3.23 3.04 2dm4A12 TRP 55 HB3 -0.20 0.02 -0.17 -0.04 3.23 2.85 2dm4A12 TRP 55 HD1 -0.11 -0.06 -0.37 -0.04 7.22 6.63 2dm4A12 TRP 55 HE1 -0.10 0.04 -0.09 -0.04 10.20 10.00 2dm4A12 TRP 55 HE3 -0.17 -0.04 -0.53 -0.04 7.59 6.81 2dm4A12 TRP 55 HZ2 -0.10 -0.03 -0.08 -0.04 7.44 7.19 2dm4A12 TRP 55 HZ3 -0.10 0.14 -0.22 -0.04 7.13 6.91 2dm4A12 TRP 55 HH2 -0.09 -0.02 -0.10 -0.04 7.19 6.93 2dm4A12 ALA 56 H -0.44 0.56 0.32 -0.55 8.40 8.30 2dm4A12 ALA 56 HA -0.12 0.05 0.68 -0.75 4.34 4.20 2dm4A12 ALA 56 HB3 -0.72 0.01 0.10 -0.04 1.41 0.76 2dm4A12 SER 57 H 0.02 0.16 0.26 -0.55 8.46 8.35 2dm4A12 SER 57 HA 0.14 0.38 1.02 -0.75 4.49 5.28 2dm4A12 SER 57 HB2 0.13 -0.04 -0.04 -0.04 3.95 3.96 2dm4A12 SER 57 HB3 0.11 0.02 -0.06 -0.04 3.93 3.95 2dm4A12 GLN 58 H 0.17 0.42 0.30 -0.55 8.47 8.80 2dm4A12 GLN 58 HA 0.10 0.08 0.69 -0.75 4.36 4.46 2dm4A12 GLN 58 HB2 0.10 0.01 0.10 -0.04 2.15 2.32 2dm4A12 GLN 58 HB3 0.17 0.06 -0.25 -0.04 2.02 1.95 2dm4A12 GLN 58 HG2 0.23 0.09 -0.04 -0.04 2.40 2.64 2dm4A12 GLN 58 HG3 0.13 -0.02 -0.23 -0.04 2.39 2.23 2dm4A12 GLN 58 HE21 0.04 0.02 -0.15 -0.04 6.97 6.84 2dm4A12 GLN 58 HE22 -0.03 0.05 -0.19 -0.04 7.69 7.47 2dm4A12 ARG 59 H 0.07 0.13 0.16 -0.55 8.46 8.27 2dm4A12 ARG 59 HA 0.09 0.10 0.61 -0.75 4.34 4.39 2dm4A12 ARG 59 HB2 0.05 -0.02 0.12 -0.04 1.90 2.01 2dm4A12 ARG 59 HB3 0.06 0.04 -0.10 -0.04 1.80 1.77 2dm4A12 ARG 59 HG2 0.03 0.03 -0.07 -0.04 1.67 1.62 2dm4A12 ARG 59 HG3 0.03 0.01 -0.13 -0.04 1.67 1.55 2dm4A12 ARG 59 HD2 0.03 0.03 -0.11 -0.04 3.22 3.13 2dm4A12 ARG 59 HD3 0.06 -0.11 -0.25 -0.04 3.22 2.87 2dm4A12 ALA 60 H 0.17 0.49 0.26 -0.55 8.40 8.76 2dm4A12 ALA 60 HA 0.12 0.05 1.02 -0.75 4.34 4.77 2dm4A12 ALA 60 HB3 0.38 0.08 0.03 -0.04 1.41 1.86 2dm4A12 ALA 61 H 0.10 0.11 0.16 -0.55 8.40 8.22 2dm4A12 ALA 61 HA 0.13 0.07 0.47 -0.75 4.34 4.25 2dm4A12 ALA 61 HB3 0.09 -0.02 0.14 -0.04 1.41 1.57 2dm4A12 SER 62 H 0.16 0.01 0.03 -0.55 8.46 8.12 2dm4A12 SER 62 HA 0.10 0.20 0.65 -0.75 4.49 4.69 2dm4A12 SER 62 HB2 0.38 0.02 0.05 -0.04 3.95 4.36 2dm4A12 SER 62 HB3 -0.04 -0.08 0.11 -0.04 3.93 3.87 2dm4A12 ASN 63 H -0.19 0.12 0.07 -0.55 8.53 7.98 2dm4A12 ASN 63 HA -0.45 0.16 0.45 -0.75 4.76 4.17 2dm4A12 ASN 63 HB2 -0.42 -0.06 0.18 -0.04 2.88 2.54 2dm4A12 ASN 63 HB3 -0.80 0.27 0.20 -0.04 2.79 2.42 2dm4A12 ASN 63 HD21 -0.15 0.04 -0.31 -0.04 7.03 6.58 2dm4A12 ASN 63 HD22 -0.15 -0.02 -0.23 -0.04 7.74 7.29 2dm4A12 PHE 64 H -0.33 0.50 -0.76 -0.55 8.34 7.20 2dm4A12 PHE 64 HA -2.07 0.20 0.50 -0.75 4.62 2.50 2dm4A12 PHE 64 HB2 -1.13 0.11 0.10 -0.04 3.15 2.19 2dm4A12 PHE 64 HB3 -1.16 0.03 -0.39 -0.04 3.06 1.50 2dm4A12 PHE 64 HD2 -0.24 -0.05 -0.21 -0.04 7.28 6.74 2dm4A12 PHE 64 HE2 -0.06 -0.04 -0.11 -0.04 7.38 7.12 2dm4A12 PHE 64 HZ -0.06 -0.01 -0.10 -0.04 7.32 7.11 2dm4A12 THR 65 H -0.09 0.69 0.28 -0.55 8.28 8.61 2dm4A12 THR 65 HA -0.50 0.10 0.65 -0.75 4.39 3.88 2dm4A12 THR 65 HB 0.34 0.10 -0.27 -0.04 4.32 4.45 2dm4A12 THR 65 HG23 0.24 0.00 -0.16 -0.04 1.22 1.26 2dm4A12 GLU 66 H -0.17 0.21 0.07 -0.55 8.60 8.17 2dm4A12 GLU 66 HA -0.07 0.21 0.92 -0.75 4.29 4.60 2dm4A12 GLU 66 HB2 -0.12 -0.01 0.07 -0.04 2.09 1.99 2dm4A12 GLU 66 HB3 -0.06 -0.01 -0.08 -0.04 1.99 1.80 2dm4A12 GLU 66 HG2 0.00 -0.01 -0.15 -0.04 2.34 2.14 2dm4A12 GLU 66 HG3 -0.03 0.07 -0.29 -0.04 2.34 2.05 2dm4A12 ILE 67 H -0.13 0.68 0.14 -0.55 8.25 8.39 2dm4A12 ILE 67 HA -0.24 0.12 0.73 -0.75 4.18 4.03 2dm4A12 ILE 67 HB -0.37 -0.02 0.22 -0.04 1.89 1.67 2dm4A12 ILE 67 HG12 -0.93 0.06 -0.10 -0.04 1.49 0.47 2dm4A12 ILE 67 HG13 -0.27 -0.09 -0.15 -0.04 1.21 0.66 2dm4A12 ILE 67 HG23 -0.89 0.02 -0.15 -0.04 0.93 -0.13 2dm4A12 ILE 67 HD13 -0.37 -0.01 -0.13 -0.04 0.88 0.33 2dm4A12 LYS 68 H -0.09 0.21 0.15 -0.55 8.42 8.13 2dm4A12 LYS 68 HA -0.09 0.16 0.74 -0.75 4.32 4.38 2dm4A12 LYS 68 HB2 -0.03 0.04 0.01 -0.04 1.87 1.85 2dm4A12 LYS 68 HB3 -0.04 -0.04 0.10 -0.04 1.79 1.78 2dm4A12 LYS 68 HG2 -0.06 -0.09 -0.29 -0.04 1.46 0.98 2dm4A12 LYS 68 HG3 -0.04 0.10 0.01 -0.04 1.46 1.48 2dm4A12 LYS 68 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.63 2dm4A12 LYS 68 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 2dm4A12 LYS 68 HE2 -0.02 -0.03 -0.11 -0.04 2.99 2.79 2dm4A12 LYS 68 HE3 -0.03 0.01 -0.09 -0.04 2.99 2.84 2dm4A12 ASN 69 H -0.04 0.11 0.15 -0.55 8.53 8.20 2dm4A12 ASN 69 HA -0.01 -0.00 0.38 -0.75 4.76 4.37 2dm4A12 ASN 69 HB2 0.03 0.21 0.23 -0.04 2.88 3.31 2dm4A12 ASN 69 HB3 0.02 -0.03 0.17 -0.04 2.79 2.91 2dm4A12 ASN 69 HD21 0.03 0.11 -0.16 -0.04 7.03 6.97 2dm4A12 ASN 69 HD22 0.02 -0.02 -0.09 -0.04 7.74 7.60 2dm4A12 LEU 70 H -0.07 0.28 0.18 -0.55 8.37 8.21 2dm4A12 LEU 70 HA -0.03 0.19 0.85 -0.75 4.35 4.61 2dm4A12 LEU 70 HB2 -0.24 -0.08 -0.25 -0.04 1.64 1.04 2dm4A12 LEU 70 HB3 -0.61 -0.08 -0.04 -0.04 1.64 0.87 2dm4A12 LEU 70 HG -0.21 0.05 -0.60 -0.04 1.64 0.84 2dm4A12 LEU 70 HD13 -0.44 -0.05 -0.16 -0.04 0.93 0.24 2dm4A12 LEU 70 HD23 -0.31 0.00 -0.17 -0.04 0.89 0.36 2dm4A12 LEU 71 H 0.09 0.18 0.06 -0.55 8.37 8.15 2dm4A12 LEU 71 HA 0.02 0.11 0.84 -0.75 4.35 4.57 2dm4A12 LEU 71 HB2 0.15 -0.01 0.06 -0.04 1.64 1.80 2dm4A12 LEU 71 HB3 0.06 0.09 -0.03 -0.04 1.64 1.71 2dm4A12 LEU 71 HG 0.11 -0.04 -0.10 -0.04 1.64 1.57 2dm4A12 LEU 71 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 2dm4A12 LEU 71 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 2dm4A12 VAL 72 H 0.01 0.13 0.08 -0.55 8.24 7.91 2dm4A12 VAL 72 HA -0.00 -0.04 0.23 -0.75 4.13 3.57 2dm4A12 VAL 72 HB 0.00 -0.04 -0.46 -0.04 2.12 1.59 2dm4A12 VAL 72 HG13 -0.01 0.02 0.10 -0.04 0.97 1.04 2dm4A12 VAL 72 HG23 0.01 0.02 -0.04 -0.04 0.95 0.89 2dm4A12 ASN 73 H 0.02 -0.02 -0.58 -0.55 8.53 7.40 2dm4A12 ASN 73 HA 0.02 0.35 0.18 -0.75 4.76 4.56 2dm4A12 ASN 73 HB2 0.01 0.07 -0.44 -0.04 2.88 2.49 2dm4A12 ASN 73 HB3 0.02 0.01 0.22 -0.04 2.79 2.99 2dm4A12 ASN 73 HD21 0.01 0.01 -0.14 -0.04 7.03 6.86 2dm4A12 ASN 73 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 2dm4A12 THR 74 H 0.07 0.04 -0.09 -0.55 8.28 7.75 2dm4A12 THR 74 HA 0.04 0.12 0.78 -0.75 4.39 4.57 2dm4A12 THR 74 HB 0.26 0.19 -0.01 -0.04 4.32 4.71 2dm4A12 THR 74 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.10 2dm4A12 LEU 75 H 0.00 0.16 0.14 -0.55 8.37 8.13 2dm4A12 LEU 75 HA 0.08 0.14 0.45 -0.75 4.35 4.26 2dm4A12 LEU 75 HB2 -0.00 0.02 0.08 -0.04 1.64 1.70 2dm4A12 LEU 75 HB3 -0.06 -0.00 0.12 -0.04 1.64 1.66 2dm4A12 LEU 75 HG -0.00 0.03 -0.06 -0.04 1.64 1.57 2dm4A12 LEU 75 HD13 -0.03 -0.03 -0.32 -0.04 0.93 0.51 2dm4A12 LEU 75 HD23 0.04 -0.02 -0.21 -0.04 0.89 0.65 2dm4A12 TYR 76 H 0.13 0.34 0.30 -0.55 8.29 8.51 2dm4A12 TYR 76 HA -0.06 0.08 0.87 -0.75 4.56 4.69 2dm4A12 TYR 76 HB2 -0.01 0.09 0.07 -0.04 3.06 3.18 2dm4A12 TYR 76 HB3 0.01 -0.01 -0.13 -0.04 2.98 2.80 2dm4A12 TYR 76 HD2 0.02 0.08 -0.36 -0.04 7.15 6.86 2dm4A12 TYR 76 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 2dm4A12 THR 77 H -0.11 0.46 0.22 -0.55 8.28 8.30 2dm4A12 THR 77 HA 0.10 0.33 1.11 -0.75 4.39 5.18 2dm4A12 THR 77 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 2dm4A12 THR 77 HG23 0.25 0.08 -0.10 -0.04 1.22 1.41 2dm4A12 VAL 78 H 0.15 0.43 0.30 -0.55 8.24 8.58 2dm4A12 VAL 78 HA 0.28 0.31 1.06 -0.75 4.13 5.03 2dm4A12 VAL 78 HB 0.15 -0.03 -0.06 -0.04 2.12 2.14 2dm4A12 VAL 78 HG13 0.16 0.00 -0.16 -0.04 0.97 0.93 2dm4A12 VAL 78 HG23 0.13 -0.03 -0.29 -0.04 0.95 0.72 2dm4A12 ARG 79 H 0.17 0.32 0.19 -0.55 8.46 8.59 2dm4A12 ARG 79 HA 0.09 0.03 0.53 -0.75 4.34 4.23 2dm4A12 ARG 79 HB2 0.11 0.04 0.02 -0.04 1.90 2.03 2dm4A12 ARG 79 HB3 0.05 0.08 -0.08 -0.04 1.80 1.81 2dm4A12 ARG 79 HG2 0.06 0.21 -0.08 -0.04 1.67 1.82 2dm4A12 ARG 79 HG3 -0.15 -0.14 0.05 -0.04 1.67 1.39 2dm4A12 ARG 79 HD2 -0.93 -0.01 -0.09 -0.04 3.22 2.15 2dm4A12 ARG 79 HD3 -0.54 0.01 -0.11 -0.04 3.22 2.54 2dm4A12 VAL 80 H -0.01 0.14 0.09 -0.55 8.24 7.92 2dm4A12 VAL 80 HA -0.17 0.36 1.08 -0.75 4.13 4.64 2dm4A12 VAL 80 HB -0.64 -0.05 -0.06 -0.04 2.12 1.34 2dm4A12 VAL 80 HG13 -1.43 0.03 -0.21 -0.04 0.97 -0.68 2dm4A12 VAL 80 HG23 -1.29 -0.01 -0.33 -0.04 0.95 -0.73 2dm4A12 ALA 81 H -0.16 0.66 0.33 -0.55 8.40 8.68 2dm4A12 ALA 81 HA -0.23 0.13 0.91 -0.75 4.34 4.39 2dm4A12 ALA 81 HB3 -1.00 0.00 -0.03 -0.04 1.41 0.34 2dm4A12 ALA 82 H -0.15 0.19 0.15 -0.55 8.40 8.05 2dm4A12 ALA 82 HA -0.03 0.11 0.79 -0.75 4.34 4.46 2dm4A12 ALA 82 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 2dm4A12 VAL 83 H -0.25 0.71 0.49 -0.55 8.24 8.64 2dm4A12 VAL 83 HA -0.17 0.12 0.69 -0.75 4.13 4.01 2dm4A12 VAL 83 HB -0.15 0.17 0.12 -0.04 2.12 2.22 2dm4A12 VAL 83 HG13 -0.10 -0.04 -0.25 -0.04 0.97 0.54 2dm4A12 VAL 83 HG23 -0.13 -0.03 -0.15 -0.04 0.95 0.59 2dm4A12 THR 84 H -0.12 0.60 0.18 -0.55 8.28 8.39 2dm4A12 THR 84 HA -0.09 0.22 0.92 -0.75 4.39 4.69 2dm4A12 THR 84 HB -0.06 -0.14 0.07 -0.04 4.32 4.14 2dm4A12 THR 84 HG23 -0.06 0.05 -0.23 -0.04 1.22 0.94 2dm4A12 SER 85 H -0.05 0.21 0.08 -0.55 8.46 8.15 2dm4A12 SER 85 HA -0.04 0.07 0.31 -0.75 4.49 4.07 2dm4A12 SER 85 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.03 2dm4A12 SER 85 HB3 -0.04 -0.05 0.05 -0.04 3.93 3.85 2dm4A12 ARG 86 H -0.11 -0.04 -0.29 -0.55 8.46 7.47 2dm4A12 ARG 86 HA -0.07 0.06 0.42 -0.75 4.34 4.00 2dm4A12 ARG 86 HB2 -0.14 -0.03 0.06 -0.04 1.90 1.74 2dm4A12 ARG 86 HB3 -0.15 -0.08 0.07 -0.04 1.80 1.60 2dm4A12 ARG 86 HG2 -0.09 0.05 -0.27 -0.04 1.67 1.32 2dm4A12 ARG 86 HG3 -0.08 -0.00 -0.01 -0.04 1.67 1.54 2dm4A12 ARG 86 HD2 -0.11 -0.02 -0.03 -0.04 3.22 3.03 2dm4A12 ARG 86 HD3 -0.14 -0.02 -0.05 -0.04 3.22 2.96 2dm4A12 GLY 87 H -0.11 0.03 -0.02 -0.55 8.43 7.78 2dm4A12 GLY 87 HA2 -0.08 0.12 0.30 -0.51 4.01 3.85 2dm4A12 GLY 87 HA3 -0.08 0.06 0.44 -0.51 4.01 3.92 2dm4A12 ILE 88 H -0.10 0.13 0.13 -0.55 8.25 7.85 2dm4A12 ILE 88 HA -0.22 0.03 0.43 -0.75 4.18 3.66 2dm4A12 ILE 88 HB -0.18 0.01 0.06 -0.04 1.89 1.73 2dm4A12 ILE 88 HG12 -0.16 0.00 -0.05 -0.04 1.49 1.25 2dm4A12 ILE 88 HG13 -0.10 -0.08 0.05 -0.04 1.21 1.05 2dm4A12 ILE 88 HG23 -0.69 -0.01 -0.09 -0.04 0.93 0.10 2dm4A12 ILE 88 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 2dm4A12 GLY 89 H -0.34 0.22 0.09 -0.55 8.43 7.85 2dm4A12 GLY 89 HA2 -0.19 0.17 0.83 -0.51 4.01 4.31 2dm4A12 GLY 89 HA3 -0.20 -0.05 0.41 -0.51 4.01 3.67 2dm4A12 ASN 90 H -0.16 0.02 0.12 -0.55 8.53 7.96 2dm4A12 ASN 90 HA -0.16 0.06 0.39 -0.75 4.76 4.30 2dm4A12 ASN 90 HB2 -0.06 -0.07 0.04 -0.04 2.88 2.75 2dm4A12 ASN 90 HB3 -0.01 0.08 0.19 -0.04 2.79 3.00 2dm4A12 ASN 90 HD21 -0.02 -0.05 0.07 -0.04 7.03 6.98 2dm4A12 ASN 90 HD22 -0.02 -0.03 -0.03 -0.04 7.74 7.62 2dm4A12 TRP 91 H 0.10 0.12 0.19 -0.55 7.97 7.83 2dm4A12 TRP 91 HA -0.06 0.21 0.97 -0.75 4.62 4.98 2dm4A12 TRP 91 HB2 -0.07 -0.07 0.10 -0.04 3.23 3.15 2dm4A12 TRP 91 HB3 -0.08 0.08 -0.01 -0.04 3.23 3.18 2dm4A12 TRP 91 HD1 -0.09 -0.07 -0.02 -0.04 7.22 7.00 2dm4A12 TRP 91 HE1 -0.11 -0.02 -0.07 -0.04 10.20 9.97 2dm4A12 TRP 91 HE3 -0.09 0.03 -0.32 -0.04 7.59 7.16 2dm4A12 TRP 91 HZ2 -0.09 -0.02 -0.09 -0.04 7.44 7.19 2dm4A12 TRP 91 HZ3 -0.07 0.06 -0.23 -0.04 7.13 6.84 2dm4A12 TRP 91 HH2 -0.05 -0.05 -0.16 -0.04 7.19 6.89 2dm4A12 SER 92 H 0.19 0.52 0.26 -0.55 8.46 8.89 2dm4A12 SER 92 HA 0.08 0.10 0.47 -0.75 4.49 4.38 2dm4A12 SER 92 HB2 0.06 0.05 -0.04 -0.04 3.95 3.98 2dm4A12 SER 92 HB3 0.02 0.14 0.12 -0.04 3.93 4.16 2dm4A12 ASP 93 H 0.07 0.12 0.14 -0.55 8.40 8.19 2dm4A12 ASP 93 HA 0.06 0.03 0.38 -0.75 4.63 4.35 2dm4A12 ASP 93 HB2 0.07 -0.07 0.21 -0.04 2.71 2.87 2dm4A12 ASP 93 HB3 0.05 0.07 0.08 -0.04 2.70 2.86 2dm4A12 SER 94 H 0.06 0.12 0.34 -0.55 8.46 8.43 2dm4A12 SER 94 HA 0.09 0.08 0.55 -0.75 4.49 4.46 2dm4A12 SER 94 HB2 0.06 -0.09 0.06 -0.04 3.95 3.94 2dm4A12 SER 94 HB3 0.09 0.09 0.00 -0.04 3.93 4.07 2dm4A12 LYS 95 H 0.11 0.29 0.35 -0.55 8.42 8.61 2dm4A12 LYS 95 HA 0.07 0.18 0.95 -0.75 4.32 4.77 2dm4A12 LYS 95 HB2 0.10 -0.06 0.07 -0.04 1.87 1.94 2dm4A12 LYS 95 HB3 0.07 -0.05 0.19 -0.04 1.79 1.97 2dm4A12 LYS 95 HG2 0.08 0.28 -0.15 -0.04 1.46 1.62 2dm4A12 LYS 95 HG3 0.09 0.11 0.08 -0.04 1.46 1.69 2dm4A12 LYS 95 HD2 0.06 -0.02 0.09 -0.04 1.69 1.77 2dm4A12 LYS 95 HD3 0.06 0.01 0.08 -0.04 1.68 1.78 2dm4A12 LYS 95 HE2 0.06 0.04 -0.04 -0.04 2.99 3.01 2dm4A12 LYS 95 HE3 0.06 -0.03 0.04 -0.04 2.99 3.02 2dm4A12 SER 96 H 0.06 0.21 0.24 -0.55 8.46 8.43 2dm4A12 SER 96 HA 0.08 0.36 1.06 -0.75 4.49 5.24 2dm4A12 SER 96 HB2 0.04 -0.01 0.01 -0.04 3.95 3.95 2dm4A12 SER 96 HB3 0.04 -0.07 -0.06 -0.04 3.93 3.80 2dm4A12 ILE 97 H 0.09 0.47 0.32 -0.55 8.25 8.58 2dm4A12 ILE 97 HA 0.05 0.14 0.82 -0.75 4.18 4.44 2dm4A12 ILE 97 HB 0.05 0.06 -0.12 -0.04 1.89 1.84 2dm4A12 ILE 97 HG12 0.03 -0.05 -0.55 -0.04 1.49 0.88 2dm4A12 ILE 97 HG13 0.03 0.01 -0.04 -0.04 1.21 1.17 2dm4A12 ILE 97 HG23 0.07 0.02 -0.04 -0.04 0.93 0.94 2dm4A12 ILE 97 HD13 0.01 0.04 -0.29 -0.04 0.88 0.61 2dm4A12 THR 98 H 0.04 0.20 0.08 -0.55 8.28 8.05 2dm4A12 THR 98 HA 0.07 0.12 0.53 -0.75 4.39 4.36 2dm4A12 THR 98 HB 0.02 0.02 0.15 -0.04 4.32 4.48 2dm4A12 THR 98 HG23 0.03 0.00 -0.19 -0.04 1.22 1.02 2dm4A12 THR 99 H 0.08 0.59 0.18 -0.55 8.28 8.58 2dm4A12 THR 99 HA -0.00 0.09 0.27 -0.75 4.39 4.00 2dm4A12 THR 99 HB -0.01 -0.13 0.10 -0.04 4.32 4.23 2dm4A12 THR 99 HG23 -0.10 0.02 -0.12 -0.04 1.22 0.97 2dm4A12 ILE 100 H -0.01 0.22 0.24 -0.55 8.25 8.15 2dm4A12 ILE 100 HA 0.01 0.18 0.88 -0.75 4.18 4.50 2dm4A12 ILE 100 HB -0.00 0.04 0.03 -0.04 1.89 1.92 2dm4A12 ILE 100 HG12 -0.01 -0.09 0.04 -0.04 1.49 1.40 2dm4A12 ILE 100 HG13 -0.01 -0.09 -0.12 -0.04 1.21 0.95 2dm4A12 ILE 100 HG23 0.00 0.03 -0.15 -0.04 0.93 0.78 2dm4A12 ILE 100 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.85 2dm4A12 LYS 101 H 0.00 0.25 0.07 -0.55 8.42 8.19 2dm4A12 LYS 101 HA -0.00 0.07 0.89 -0.75 4.32 4.53 2dm4A12 LYS 101 HB2 0.00 -0.01 -0.03 -0.04 1.87 1.78 2dm4A12 LYS 101 HB3 0.00 0.05 0.20 -0.04 1.79 2.01 2dm4A12 LYS 101 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.32 2dm4A12 LYS 101 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 2dm4A12 LYS 101 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2dm4A12 LYS 101 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2dm4A12 LYS 101 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 2dm4A12 LYS 101 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2dm4A12 GLY 102 H -0.01 0.19 -0.07 -0.55 8.43 8.00 2dm4A12 GLY 102 HA2 -0.00 -0.06 0.32 -0.51 4.01 3.76 2dm4A12 GLY 102 HA3 -0.00 0.25 0.83 -0.51 4.01 4.58 2dm4A12 SER 103 H -0.01 0.06 0.10 -0.55 8.46 8.07 2dm4A12 SER 103 HA -0.01 0.16 0.54 -0.75 4.49 4.43 2dm4A12 SER 103 HB2 -0.01 -0.09 0.14 -0.04 3.95 3.95 2dm4A12 SER 103 HB3 -0.01 0.05 0.04 -0.04 3.93 3.97 2dm4A12 GLY 104 H -0.00 -0.05 0.05 -0.55 8.43 7.88 2dm4A12 GLY 104 HA2 -0.00 -0.00 0.37 -0.51 4.01 3.87 2dm4A12 GLY 104 HA3 -0.00 0.05 0.30 -0.51 4.01 3.85 2dm4A12 PRO 105 HA -0.01 0.11 0.37 -0.51 4.44 4.40 2dm4A12 PRO 105 HB2 -0.00 -0.17 0.17 -0.04 2.28 2.24 2dm4A12 PRO 105 HB3 -0.01 0.02 0.12 -0.04 2.02 2.12 2dm4A12 PRO 105 HG2 -0.00 0.16 -0.02 -0.04 2.03 2.13 2dm4A12 PRO 105 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2dm4A12 PRO 105 HD2 -0.00 0.09 0.17 -0.04 3.68 3.90 2dm4A12 PRO 105 HD3 -0.00 0.03 0.11 -0.04 3.65 3.74 2dm4A12 SER 106 H -0.01 0.01 0.19 -0.55 8.46 8.11 2dm4A12 SER 106 HA -0.00 0.28 0.87 -0.75 4.49 4.88 2dm4A12 SER 106 HB2 -0.00 -0.00 0.09 -0.04 3.95 3.99 2dm4A12 SER 106 HB3 -0.00 0.07 0.00 -0.04 3.93 3.95 2dm4A12 SER 107 H -0.00 -0.07 0.12 -0.55 8.46 7.96 2dm4A12 SER 107 HA -0.00 0.14 0.80 -0.75 4.49 4.67 2dm4A12 SER 107 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 2dm4A12 SER 107 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2dm4A12 GLY 108 H -0.00 0.12 0.06 -0.55 8.43 8.05 2dm4A12 GLY 108 HA2 -0.00 0.03 0.16 -0.51 4.01 3.69 2dm4A12 GLY 108 HA3 -0.00 0.25 0.70 -0.51 4.01 4.44