============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 14 0.840 6.259 5.433 9.132 -99.200 -91.000 PHE 16 1.000 3.694 -5.797 7.638 -99.200 -91.000 TYR 35 0.840 -5.397 -4.126 -7.221 -99.200 -91.000 TRP 44 1.040 -5.343 -4.263 8.910 -99.200 -91.000 TRP6 44 1.020 -3.264 -5.338 8.614 -99.200 -91.000 TRP 45 1.040 -8.069 0.467 2.958 -99.200 -91.000 TRP6 45 1.020 -6.996 2.565 3.061 -99.200 -91.000 TRP 55 1.040 -5.930 -9.687 3.426 -99.200 -91.000 TRP6 55 1.020 -7.931 -8.612 2.790 -99.200 -91.000 PHE 56 1.000 -2.050 -2.005 1.457 -99.200 -91.000 TYR 60 0.840 3.734 -0.299 9.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm1A15 GLY 1 HA2 0.00 -0.06 0.11 -0.51 4.01 3.56 2dm1A15 GLY 1 HA3 0.00 -0.12 0.22 -0.51 4.01 3.60 2dm1A15 SER 2 H 0.00 0.01 0.07 -0.55 8.46 8.00 2dm1A15 SER 2 HA -0.00 -0.04 0.36 -0.75 4.49 4.06 2dm1A15 SER 2 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 2dm1A15 SER 2 HB3 0.00 -0.04 0.14 -0.04 3.93 3.99 2dm1A15 SER 3 H -0.00 0.08 0.23 -0.55 8.46 8.23 2dm1A15 SER 3 HA -0.00 0.20 0.88 -0.75 4.49 4.81 2dm1A15 SER 3 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 2dm1A15 SER 3 HB3 -0.01 -0.08 0.11 -0.04 3.93 3.91 2dm1A15 GLY 4 H -0.01 0.13 0.00 -0.55 8.43 8.02 2dm1A15 GLY 4 HA2 -0.00 0.21 0.85 -0.51 4.01 4.55 2dm1A15 GLY 4 HA3 -0.00 -0.03 0.35 -0.51 4.01 3.81 2dm1A15 SER 5 H -0.01 0.13 0.12 -0.55 8.46 8.15 2dm1A15 SER 5 HA -0.01 0.11 0.65 -0.75 4.49 4.49 2dm1A15 SER 5 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 2dm1A15 SER 5 HB3 -0.01 -0.02 0.22 -0.04 3.93 4.09 2dm1A15 SER 6 H -0.01 0.23 0.27 -0.55 8.46 8.40 2dm1A15 SER 6 HA -0.02 0.16 0.84 -0.75 4.49 4.71 2dm1A15 SER 6 HB2 -0.02 0.04 0.10 -0.04 3.95 4.03 2dm1A15 SER 6 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 2dm1A15 GLY 7 H -0.03 0.09 0.07 -0.55 8.43 8.02 2dm1A15 GLY 7 HA2 -0.03 0.25 0.89 -0.51 4.01 4.61 2dm1A15 GLY 7 HA3 -0.03 -0.06 0.38 -0.51 4.01 3.78 2dm1A15 GLY 8 H -0.05 0.04 0.16 -0.55 8.43 8.03 2dm1A15 GLY 8 HA2 -0.09 0.05 0.31 -0.51 4.01 3.76 2dm1A15 GLY 8 HA3 -0.10 0.23 0.77 -0.51 4.01 4.40 2dm1A15 THR 9 H -0.05 0.14 0.24 -0.55 8.28 8.07 2dm1A15 THR 9 HA -0.07 0.14 1.15 -0.75 4.39 4.86 2dm1A15 THR 9 HB -0.06 0.11 0.05 -0.04 4.32 4.39 2dm1A15 THR 9 HG23 -0.06 -0.03 -0.12 -0.04 1.22 0.97 2dm1A15 ALA 10 H -0.04 0.70 0.35 -0.55 8.40 8.86 2dm1A15 ALA 10 HA 0.01 0.17 1.00 -0.75 4.34 4.76 2dm1A15 ALA 10 HB3 0.12 -0.02 -0.28 -0.04 1.41 1.19 2dm1A15 VAL 11 H -0.02 0.37 0.30 -0.55 8.24 8.34 2dm1A15 VAL 11 HA -0.07 0.27 1.20 -0.75 4.13 4.78 2dm1A15 VAL 11 HB -0.05 -0.02 -0.02 -0.04 2.12 1.99 2dm1A15 VAL 11 HG13 -0.05 0.01 0.05 -0.04 0.97 0.93 2dm1A15 VAL 11 HG23 -0.05 0.05 -0.16 -0.04 0.95 0.75 2dm1A15 ALA 12 H -0.07 0.52 0.20 -0.55 8.40 8.50 2dm1A15 ALA 12 HA -0.03 0.14 0.54 -0.75 4.34 4.24 2dm1A15 ALA 12 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 2dm1A15 ARG 13 H -0.19 0.59 0.46 -0.55 8.46 8.77 2dm1A15 ARG 13 HA -0.26 0.07 0.56 -0.75 4.34 3.96 2dm1A15 ARG 13 HB2 -0.62 0.07 -0.04 -0.04 1.90 1.27 2dm1A15 ARG 13 HB3 -1.02 -0.03 0.04 -0.04 1.80 0.75 2dm1A15 ARG 13 HG2 -0.19 0.03 -0.07 -0.04 1.67 1.41 2dm1A15 ARG 13 HG3 -0.22 -0.01 -0.06 -0.04 1.67 1.33 2dm1A15 ARG 13 HD2 -0.20 0.01 0.04 -0.04 3.22 3.03 2dm1A15 ARG 13 HD3 -0.12 -0.02 -0.03 -0.04 3.22 3.01 2dm1A15 TYR 14 H -0.07 0.30 -0.14 -0.55 8.29 7.82 2dm1A15 TYR 14 HA 0.01 0.09 0.71 -0.75 4.56 4.62 2dm1A15 TYR 14 HB2 -0.29 -0.01 -0.01 -0.04 3.06 2.71 2dm1A15 TYR 14 HB3 -0.10 0.00 0.07 -0.04 2.98 2.91 2dm1A15 TYR 14 HD2 -0.26 0.01 0.06 -0.04 7.15 6.91 2dm1A15 TYR 14 HE2 -0.11 0.02 -0.02 -0.04 6.85 6.70 2dm1A15 ASN 15 H 0.21 0.10 0.10 -0.55 8.53 8.40 2dm1A15 ASN 15 HA 0.18 0.26 0.41 -0.75 4.76 4.85 2dm1A15 ASN 15 HB2 0.11 0.03 0.08 -0.04 2.88 3.05 2dm1A15 ASN 15 HB3 0.10 -0.08 0.15 -0.04 2.79 2.92 2dm1A15 ASN 15 HD21 0.11 0.01 -0.02 -0.04 7.03 7.08 2dm1A15 ASN 15 HD22 0.13 -0.01 -0.19 -0.04 7.74 7.62 2dm1A15 PHE 16 H 0.16 0.56 0.31 -0.55 8.34 8.83 2dm1A15 PHE 16 HA 0.06 0.10 0.65 -0.75 4.62 4.67 2dm1A15 PHE 16 HB2 -0.38 0.14 -0.04 -0.04 3.15 2.83 2dm1A15 PHE 16 HB3 -0.04 -0.07 0.10 -0.04 3.06 3.01 2dm1A15 PHE 16 HD2 -0.07 0.05 0.05 -0.04 7.28 7.27 2dm1A15 PHE 16 HE2 0.09 0.02 -0.04 -0.04 7.38 7.41 2dm1A15 PHE 16 HZ 0.15 -0.12 -0.02 -0.04 7.32 7.30 2dm1A15 ALA 17 H 0.02 0.20 0.05 -0.55 8.40 8.12 2dm1A15 ALA 17 HA -0.30 0.12 0.74 -0.75 4.34 4.15 2dm1A15 ALA 17 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 2dm1A15 ALA 18 H -0.65 0.18 0.01 -0.55 8.40 7.39 2dm1A15 ALA 18 HA -0.57 -0.07 0.18 -0.75 4.34 3.13 2dm1A15 ALA 18 HB3 -0.10 0.00 -0.22 -0.04 1.41 1.05 2dm1A15 ARG 19 H 0.17 0.04 0.18 -0.55 8.46 8.30 2dm1A15 ARG 19 HA 0.03 0.13 0.43 -0.75 4.34 4.18 2dm1A15 ARG 19 HB2 0.12 -0.09 0.12 -0.04 1.90 2.01 2dm1A15 ARG 19 HB3 0.07 0.01 0.06 -0.04 1.80 1.90 2dm1A15 ARG 19 HG2 0.27 0.02 0.13 -0.04 1.67 2.04 2dm1A15 ARG 19 HG3 0.16 -0.02 0.06 -0.04 1.67 1.82 2dm1A15 ARG 19 HD2 0.07 -0.01 0.06 -0.04 3.22 3.30 2dm1A15 ARG 19 HD3 0.10 0.09 0.05 -0.04 3.22 3.41 2dm1A15 ASP 20 H 0.09 0.02 -0.15 -0.55 8.40 7.81 2dm1A15 ASP 20 HA 0.03 0.28 0.71 -0.75 4.63 4.89 2dm1A15 ASP 20 HB2 0.06 -0.06 -0.02 -0.04 2.71 2.64 2dm1A15 ASP 20 HB3 0.04 -0.12 0.13 -0.04 2.70 2.72 2dm1A15 MET 21 H 0.04 0.15 0.13 -0.55 8.47 8.24 2dm1A15 MET 21 HA 0.05 0.14 0.38 -0.75 4.52 4.33 2dm1A15 MET 21 HB2 0.05 -0.09 0.14 -0.04 2.15 2.22 2dm1A15 MET 21 HB3 0.04 0.09 0.05 -0.04 2.03 2.17 2dm1A15 MET 21 HG2 0.02 0.06 0.06 -0.04 2.63 2.73 2dm1A15 MET 21 HG3 0.03 -0.05 0.11 -0.04 2.56 2.61 2dm1A15 MET 21 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 2dm1A15 ARG 22 H 0.09 -0.02 -0.11 -0.55 8.46 7.88 2dm1A15 ARG 22 HA 0.20 0.07 0.40 -0.75 4.34 4.25 2dm1A15 ARG 22 HB2 0.12 -0.09 0.05 -0.04 1.90 1.94 2dm1A15 ARG 22 HB3 0.30 0.00 -0.01 -0.04 1.80 2.04 2dm1A15 ARG 22 HG2 0.21 0.03 0.05 -0.04 1.67 1.91 2dm1A15 ARG 22 HG3 0.11 -0.02 0.07 -0.04 1.67 1.80 2dm1A15 ARG 22 HD2 0.04 -0.04 0.02 -0.04 3.22 3.20 2dm1A15 ARG 22 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2dm1A15 GLU 23 H 0.17 -0.07 -0.48 -0.55 8.60 7.68 2dm1A15 GLU 23 HA 0.43 0.22 0.53 -0.75 4.29 4.72 2dm1A15 GLU 23 HB2 0.21 -0.06 0.07 -0.04 2.09 2.27 2dm1A15 GLU 23 HB3 0.45 -0.07 0.11 -0.04 1.99 2.44 2dm1A15 GLU 23 HG2 0.39 -0.11 0.07 -0.04 2.34 2.66 2dm1A15 GLU 23 HG3 0.54 0.14 0.09 -0.04 2.34 3.07 2dm1A15 LEU 24 H 0.55 0.20 0.08 -0.55 8.37 8.65 2dm1A15 LEU 24 HA 0.12 0.18 0.64 -0.75 4.35 4.54 2dm1A15 LEU 24 HB2 0.21 0.09 -0.45 -0.04 1.64 1.45 2dm1A15 LEU 24 HB3 0.42 -0.06 -0.53 -0.04 1.64 1.43 2dm1A15 LEU 24 HG 0.18 -0.04 -0.62 -0.04 1.64 1.12 2dm1A15 LEU 24 HD13 0.06 0.01 -0.16 -0.04 0.93 0.80 2dm1A15 LEU 24 HD23 0.15 -0.01 -0.24 -0.04 0.89 0.74 2dm1A15 SER 25 H -0.02 0.19 0.07 -0.55 8.46 8.15 2dm1A15 SER 25 HA -0.43 0.12 0.62 -0.75 4.49 4.04 2dm1A15 SER 25 HB2 -0.07 0.02 0.14 -0.04 3.95 4.00 2dm1A15 SER 25 HB3 -0.12 0.10 0.11 -0.04 3.93 3.98 2dm1A15 LEU 26 H 0.10 0.27 0.38 -0.55 8.37 8.58 2dm1A15 LEU 26 HA 0.04 0.16 0.89 -0.75 4.35 4.69 2dm1A15 LEU 26 HB2 0.28 -0.01 0.11 -0.04 1.64 1.98 2dm1A15 LEU 26 HB3 0.13 0.07 -0.05 -0.04 1.64 1.74 2dm1A15 LEU 26 HG 0.07 -0.01 -0.14 -0.04 1.64 1.52 2dm1A15 LEU 26 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 2dm1A15 LEU 26 HD23 0.24 -0.04 -0.28 -0.04 0.89 0.77 2dm1A15 ARG 27 H 0.02 0.17 0.16 -0.55 8.46 8.25 2dm1A15 ARG 27 HA 0.05 0.14 0.91 -0.75 4.34 4.69 2dm1A15 ARG 27 HB2 0.01 0.05 -0.13 -0.04 1.90 1.79 2dm1A15 ARG 27 HB3 0.00 -0.05 -0.05 -0.04 1.80 1.65 2dm1A15 ARG 27 HG2 0.01 0.07 -0.13 -0.04 1.67 1.58 2dm1A15 ARG 27 HG3 0.02 -0.03 0.05 -0.04 1.67 1.68 2dm1A15 ARG 27 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2dm1A15 ARG 27 HD3 0.00 0.01 -0.08 -0.04 3.22 3.11 2dm1A15 GLU 28 H 0.04 0.12 0.01 -0.55 8.60 8.22 2dm1A15 GLU 28 HA -0.01 0.26 0.24 -0.75 4.29 4.03 2dm1A15 GLU 28 HB2 0.03 -0.06 0.16 -0.04 2.09 2.18 2dm1A15 GLU 28 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 2dm1A15 GLU 28 HG2 0.02 0.18 -0.06 -0.04 2.34 2.43 2dm1A15 GLU 28 HG3 0.07 -0.15 -0.15 -0.04 2.34 2.06 2dm1A15 GLY 29 H -0.03 0.51 0.48 -0.55 8.43 8.84 2dm1A15 GLY 29 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 2dm1A15 GLY 29 HA3 -0.02 0.14 0.78 -0.51 4.01 4.40 2dm1A15 ASP 30 H -0.02 0.56 0.10 -0.55 8.40 8.49 2dm1A15 ASP 30 HA -0.03 0.02 0.41 -0.75 4.63 4.27 2dm1A15 ASP 30 HB2 -0.03 -0.05 0.28 -0.04 2.71 2.88 2dm1A15 ASP 30 HB3 -0.06 0.02 -0.03 -0.04 2.70 2.60 2dm1A15 VAL 31 H -0.05 0.10 0.22 -0.55 8.24 7.96 2dm1A15 VAL 31 HA -0.08 0.21 1.14 -0.75 4.13 4.65 2dm1A15 VAL 31 HB -0.05 -0.07 0.22 -0.04 2.12 2.19 2dm1A15 VAL 31 HG13 -0.06 0.04 -0.09 -0.04 0.97 0.83 2dm1A15 VAL 31 HG23 -0.04 0.03 -0.06 -0.04 0.95 0.84 2dm1A15 VAL 32 H -0.15 0.57 0.34 -0.55 8.24 8.45 2dm1A15 VAL 32 HA -0.16 0.29 0.74 -0.75 4.13 4.24 2dm1A15 VAL 32 HB -0.46 -0.02 -0.08 -0.04 2.12 1.52 2dm1A15 VAL 32 HG13 -0.42 -0.01 -0.14 -0.04 0.97 0.36 2dm1A15 VAL 32 HG23 -0.43 -0.02 -0.23 -0.04 0.95 0.23 2dm1A15 ARG 33 H -0.19 0.05 0.29 -0.55 8.46 8.06 2dm1A15 ARG 33 HA -0.15 0.17 1.04 -0.75 4.34 4.64 2dm1A15 ARG 33 HB2 -0.42 -0.04 0.24 -0.04 1.90 1.64 2dm1A15 ARG 33 HB3 -0.42 0.09 -0.02 -0.04 1.80 1.41 2dm1A15 ARG 33 HG2 -0.12 0.02 -0.04 -0.04 1.67 1.49 2dm1A15 ARG 33 HG3 -0.12 0.02 -0.17 -0.04 1.67 1.36 2dm1A15 ARG 33 HD2 -0.07 -0.00 0.02 -0.04 3.22 3.13 2dm1A15 ARG 33 HD3 -0.10 0.00 -0.01 -0.04 3.22 3.07 2dm1A15 ILE 34 H -0.09 0.34 0.20 -0.55 8.25 8.15 2dm1A15 ILE 34 HA 0.06 -0.05 0.29 -0.75 4.18 3.72 2dm1A15 ILE 34 HB -0.21 0.17 0.18 -0.04 1.89 1.99 2dm1A15 ILE 34 HG12 0.10 -0.04 -0.12 -0.04 1.49 1.39 2dm1A15 ILE 34 HG13 0.05 -0.08 -0.07 -0.04 1.21 1.06 2dm1A15 ILE 34 HG23 -0.51 -0.01 -0.24 -0.04 0.93 0.13 2dm1A15 ILE 34 HD13 -0.37 -0.01 -0.20 -0.04 0.88 0.27 2dm1A15 TYR 35 H 0.02 0.59 0.58 -0.55 8.29 8.93 2dm1A15 TYR 35 HA -0.03 0.08 0.61 -0.75 4.56 4.47 2dm1A15 TYR 35 HB2 -0.02 0.19 0.27 -0.04 3.06 3.46 2dm1A15 TYR 35 HB3 -0.03 -0.07 0.03 -0.04 2.98 2.87 2dm1A15 TYR 35 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.08 2dm1A15 TYR 35 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 2dm1A15 SER 36 H 0.11 0.28 0.23 -0.55 8.46 8.54 2dm1A15 SER 36 HA 0.03 0.19 0.95 -0.75 4.49 4.91 2dm1A15 SER 36 HB2 0.07 0.02 -0.06 -0.04 3.95 3.93 2dm1A15 SER 36 HB3 0.12 -0.02 -0.02 -0.04 3.93 3.97 2dm1A15 ARG 37 H -0.03 0.18 0.11 -0.55 8.46 8.17 2dm1A15 ARG 37 HA -0.28 0.17 0.68 -0.75 4.34 4.15 2dm1A15 ARG 37 HB2 -0.07 -0.02 0.09 -0.04 1.90 1.86 2dm1A15 ARG 37 HB3 -0.08 0.03 0.00 -0.04 1.80 1.71 2dm1A15 ARG 37 HG2 -0.72 0.00 -0.10 -0.04 1.67 0.81 2dm1A15 ARG 37 HG3 -0.24 0.06 -0.07 -0.04 1.67 1.38 2dm1A15 ARG 37 HD2 -0.25 -0.01 -0.02 -0.04 3.22 2.89 2dm1A15 ARG 37 HD3 -0.39 0.02 -0.03 -0.04 3.22 2.78 2dm1A15 ILE 38 H 0.08 0.03 -0.02 -0.55 8.25 7.79 2dm1A15 ILE 38 HA 0.15 0.16 0.60 -0.75 4.18 4.34 2dm1A15 ILE 38 HB 0.08 0.00 0.22 -0.04 1.89 2.16 2dm1A15 ILE 38 HG12 0.05 -0.09 0.09 -0.04 1.49 1.50 2dm1A15 ILE 38 HG13 0.05 0.04 0.05 -0.04 1.21 1.30 2dm1A15 ILE 38 HG23 0.07 0.01 0.02 -0.04 0.93 0.99 2dm1A15 ILE 38 HD13 0.06 0.03 -0.10 -0.04 0.88 0.84 2dm1A15 GLY 39 H 0.30 0.57 -0.39 -0.55 8.43 8.36 2dm1A15 GLY 39 HA2 0.19 0.02 0.49 -0.51 4.01 4.20 2dm1A15 GLY 39 HA3 0.41 0.01 0.16 -0.51 4.01 4.08 2dm1A15 GLY 40 H -0.04 0.19 0.10 -0.55 8.43 8.14 2dm1A15 GLY 40 HA2 -0.58 0.04 0.22 -0.51 4.01 3.18 2dm1A15 GLY 40 HA3 0.08 0.26 0.77 -0.51 4.01 4.61 2dm1A15 ASP 41 H -0.24 0.14 0.09 -0.55 8.40 7.85 2dm1A15 ASP 41 HA -0.14 0.16 0.55 -0.75 4.63 4.45 2dm1A15 ASP 41 HB2 -0.40 -0.06 0.19 -0.04 2.71 2.40 2dm1A15 ASP 41 HB3 -0.04 0.08 0.15 -0.04 2.70 2.85 2dm1A15 GLN 42 H -0.00 0.53 0.06 -0.55 8.47 8.51 2dm1A15 GLN 42 HA 0.06 0.06 0.23 -0.75 4.36 3.95 2dm1A15 GLN 42 HB2 0.01 -0.02 0.02 -0.04 2.15 2.11 2dm1A15 GLN 42 HB3 0.02 0.07 -0.01 -0.04 2.02 2.05 2dm1A15 GLN 42 HG2 0.02 -0.01 0.06 -0.04 2.40 2.43 2dm1A15 GLN 42 HG3 0.04 0.04 0.10 -0.04 2.39 2.53 2dm1A15 GLN 42 HE21 0.05 0.01 -0.00 -0.04 6.97 6.99 2dm1A15 GLN 42 HE22 0.04 -0.01 -0.00 -0.04 7.69 7.68 2dm1A15 GLY 43 H 0.09 -0.01 -0.65 -0.55 8.43 7.31 2dm1A15 GLY 43 HA2 -0.11 0.06 0.34 -0.51 4.01 3.78 2dm1A15 GLY 43 HA3 -0.08 0.08 0.36 -0.51 4.01 3.86 2dm1A15 TRP 44 H 0.35 0.01 -0.07 -0.55 7.97 7.71 2dm1A15 TRP 44 HA -0.41 -0.03 0.49 -0.75 4.62 3.92 2dm1A15 TRP 44 HB2 -0.10 -0.32 0.17 -0.04 3.23 2.94 2dm1A15 TRP 44 HB3 0.01 0.14 0.09 -0.04 3.23 3.42 2dm1A15 TRP 44 HD1 -0.16 0.10 0.07 -0.04 7.22 7.19 2dm1A15 TRP 44 HE1 -0.12 0.07 0.01 -0.04 10.20 10.12 2dm1A15 TRP 44 HE3 0.08 0.03 -0.43 -0.04 7.59 7.23 2dm1A15 TRP 44 HZ2 -0.13 0.03 -0.01 -0.04 7.44 7.29 2dm1A15 TRP 44 HZ3 0.08 0.21 -0.16 -0.04 7.13 7.21 2dm1A15 TRP 44 HH2 -0.17 0.00 -0.02 -0.04 7.19 6.97 2dm1A15 TRP 45 H -0.16 0.28 0.33 -0.55 7.97 7.87 2dm1A15 TRP 45 HA 0.10 0.39 0.93 -0.75 4.62 5.29 2dm1A15 TRP 45 HB2 -0.44 -0.08 -0.01 -0.04 3.23 2.66 2dm1A15 TRP 45 HB3 -0.07 -0.04 0.07 -0.04 3.23 3.15 2dm1A15 TRP 45 HD1 0.08 0.24 0.19 -0.04 7.22 7.69 2dm1A15 TRP 45 HE1 0.05 -0.03 -0.01 -0.04 10.20 10.17 2dm1A15 TRP 45 HE3 0.17 -0.08 -0.11 -0.04 7.59 7.54 2dm1A15 TRP 45 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.40 2dm1A15 TRP 45 HZ3 0.07 -0.05 -0.08 -0.04 7.13 7.04 2dm1A15 TRP 45 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.14 2dm1A15 LYS 46 H 0.18 0.38 0.25 -0.55 8.42 8.67 2dm1A15 LYS 46 HA -0.13 0.26 1.07 -0.75 4.32 4.77 2dm1A15 LYS 46 HB2 -0.51 0.02 -0.06 -0.04 1.87 1.27 2dm1A15 LYS 46 HB3 -0.09 -0.10 0.18 -0.04 1.79 1.74 2dm1A15 LYS 46 HG2 -0.21 0.05 -0.05 -0.04 1.46 1.22 2dm1A15 LYS 46 HG3 -0.80 0.05 -0.07 -0.04 1.46 0.60 2dm1A15 LYS 46 HD2 -1.56 -0.02 -0.09 -0.04 1.69 -0.02 2dm1A15 LYS 46 HD3 -0.37 -0.02 -0.04 -0.04 1.68 1.20 2dm1A15 LYS 46 HE2 -0.27 0.03 -0.05 -0.04 2.99 2.66 2dm1A15 LYS 46 HE3 -0.59 -0.00 -0.07 -0.04 2.99 2.30 2dm1A15 GLY 47 H 0.35 0.32 0.19 -0.55 8.43 8.75 2dm1A15 GLY 47 HA2 -0.02 0.29 0.95 -0.51 4.01 4.73 2dm1A15 GLY 47 HA3 0.23 -0.10 0.27 -0.51 4.01 3.89 2dm1A15 GLU 48 H -0.09 -0.04 0.29 -0.55 8.60 8.21 2dm1A15 GLU 48 HA 0.07 0.37 0.72 -0.75 4.29 4.69 2dm1A15 GLU 48 HB2 0.27 0.14 -0.13 -0.04 2.09 2.33 2dm1A15 GLU 48 HB3 0.12 -0.02 0.02 -0.04 1.99 2.07 2dm1A15 GLU 48 HG2 0.06 0.01 -0.14 -0.04 2.34 2.23 2dm1A15 GLU 48 HG3 0.10 0.02 -0.11 -0.04 2.34 2.31 2dm1A15 THR 49 H 0.01 0.58 0.25 -0.55 8.28 8.57 2dm1A15 THR 49 HA -0.03 0.11 0.68 -0.75 4.39 4.39 2dm1A15 THR 49 HB -0.11 0.05 -0.37 -0.04 4.32 3.85 2dm1A15 THR 49 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 2dm1A15 ASN 50 H -0.02 0.21 0.18 -0.55 8.53 8.35 2dm1A15 ASN 50 HA -0.01 0.05 0.34 -0.75 4.76 4.39 2dm1A15 ASN 50 HB2 -0.01 0.20 -0.23 -0.04 2.88 2.80 2dm1A15 ASN 50 HB3 -0.01 0.04 0.23 -0.04 2.79 3.01 2dm1A15 ASN 50 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.98 2dm1A15 ASN 50 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2dm1A15 GLY 51 H 0.01 0.00 -0.22 -0.55 8.43 7.67 2dm1A15 GLY 51 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 2dm1A15 GLY 51 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 2dm1A15 ARG 52 H 0.02 -0.00 -0.33 -0.55 8.46 7.59 2dm1A15 ARG 52 HA 0.02 0.16 0.89 -0.75 4.34 4.65 2dm1A15 ARG 52 HB2 0.02 0.19 0.09 -0.04 1.90 2.15 2dm1A15 ARG 52 HB3 0.03 -0.01 -0.02 -0.04 1.80 1.76 2dm1A15 ARG 52 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 2dm1A15 ARG 52 HG3 0.01 0.15 -0.48 -0.04 1.67 1.31 2dm1A15 ARG 52 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.20 2dm1A15 ARG 52 HD3 0.00 -0.06 0.01 -0.04 3.22 3.12 2dm1A15 ILE 53 H 0.03 0.22 0.16 -0.55 8.25 8.11 2dm1A15 ILE 53 HA 0.07 0.22 1.08 -0.75 4.18 4.81 2dm1A15 ILE 53 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 2dm1A15 ILE 53 HG12 0.06 0.01 -0.01 -0.04 1.49 1.50 2dm1A15 ILE 53 HG13 0.10 0.04 -0.01 -0.04 1.21 1.31 2dm1A15 ILE 53 HG23 -0.03 -0.02 -0.00 -0.04 0.93 0.83 2dm1A15 ILE 53 HD13 0.03 -0.04 -0.20 -0.04 0.88 0.63 2dm1A15 GLY 54 H 0.04 0.26 0.24 -0.55 8.43 8.43 2dm1A15 GLY 54 HA2 -0.18 -0.02 0.36 -0.51 4.01 3.66 2dm1A15 GLY 54 HA3 0.08 0.41 0.42 -0.51 4.01 4.42 2dm1A15 TRP 55 H 0.26 0.75 0.29 -0.55 7.97 8.72 2dm1A15 TRP 55 HA 0.16 0.24 0.80 -0.75 4.62 5.07 2dm1A15 TRP 55 HB2 0.11 -0.07 0.07 -0.04 3.23 3.30 2dm1A15 TRP 55 HB3 0.23 -0.04 0.00 -0.04 3.23 3.38 2dm1A15 TRP 55 HD1 0.03 0.06 0.00 -0.04 7.22 7.27 2dm1A15 TRP 55 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 2dm1A15 TRP 55 HE3 0.11 0.08 -0.26 -0.04 7.59 7.48 2dm1A15 TRP 55 HZ2 0.02 0.01 -0.07 -0.04 7.44 7.35 2dm1A15 TRP 55 HZ3 0.10 0.21 -0.53 -0.04 7.13 6.87 2dm1A15 TRP 55 HH2 0.04 -0.00 -0.14 -0.04 7.19 7.05 2dm1A15 PHE 56 H -0.05 0.47 0.32 -0.55 8.34 8.53 2dm1A15 PHE 56 HA 0.28 0.19 0.96 -0.75 4.62 5.29 2dm1A15 PHE 56 HB2 0.08 0.05 -0.08 -0.04 3.15 3.16 2dm1A15 PHE 56 HB3 0.19 0.04 -0.19 -0.04 3.06 3.05 2dm1A15 PHE 56 HD2 0.05 0.11 -0.38 -0.04 7.28 7.02 2dm1A15 PHE 56 HE2 0.18 -0.04 -0.25 -0.04 7.38 7.22 2dm1A15 PHE 56 HZ 0.23 0.00 -0.31 -0.04 7.32 7.20 2dm1A15 PRO 57 HA -1.79 0.04 0.49 -0.51 4.44 2.66 2dm1A15 PRO 57 HB2 -0.52 -0.08 0.04 -0.04 2.28 1.68 2dm1A15 PRO 57 HB3 -1.32 0.08 0.10 -0.04 2.02 0.84 2dm1A15 PRO 57 HG2 -0.62 0.01 0.12 -0.04 2.03 1.49 2dm1A15 PRO 57 HG3 -1.40 0.08 0.07 -0.04 2.03 0.74 2dm1A15 PRO 57 HD2 -0.11 0.19 0.20 -0.04 3.68 3.92 2dm1A15 PRO 57 HD3 -0.52 0.15 0.19 -0.04 3.65 3.43 2dm1A15 SER 58 H -0.80 0.22 0.19 -0.55 8.46 7.52 2dm1A15 SER 58 HA -0.04 0.07 0.34 -0.75 4.49 4.10 2dm1A15 SER 58 HB2 -0.99 0.02 0.09 -0.04 3.95 3.03 2dm1A15 SER 58 HB3 -1.37 0.10 0.11 -0.04 3.93 2.73 2dm1A15 THR 59 H -0.31 -0.06 -0.65 -0.55 8.28 6.71 2dm1A15 THR 59 HA -0.08 0.21 0.57 -0.75 4.39 4.33 2dm1A15 THR 59 HB -0.03 0.05 0.01 -0.04 4.32 4.30 2dm1A15 THR 59 HG23 -0.11 0.01 -0.01 -0.04 1.22 1.06 2dm1A15 TYR 60 H 0.09 0.38 -0.31 -0.55 8.29 7.90 2dm1A15 TYR 60 HA 0.15 0.19 0.75 -0.75 4.56 4.89 2dm1A15 TYR 60 HB2 -0.09 0.11 0.07 -0.04 3.06 3.11 2dm1A15 TYR 60 HB3 0.04 0.02 0.06 -0.04 2.98 3.05 2dm1A15 TYR 60 HD2 -0.01 0.00 -0.29 -0.04 7.15 6.81 2dm1A15 TYR 60 HE2 -0.01 0.11 -0.03 -0.04 6.85 6.87 2dm1A15 VAL 61 H 0.06 0.18 -0.35 -0.55 8.24 7.57 2dm1A15 VAL 61 HA -0.04 0.18 0.93 -0.75 4.13 4.46 2dm1A15 VAL 61 HB 0.01 -0.10 -0.36 -0.04 2.12 1.62 2dm1A15 VAL 61 HG13 -0.01 0.01 -0.43 -0.04 0.97 0.50 2dm1A15 VAL 61 HG23 0.25 -0.01 -0.24 -0.04 0.95 0.90 2dm1A15 GLU 62 H -0.02 0.48 0.25 -0.55 8.60 8.76 2dm1A15 GLU 62 HA 0.03 0.22 0.97 -0.75 4.29 4.76 2dm1A15 GLU 62 HB2 -0.07 0.05 -0.06 -0.04 2.09 1.97 2dm1A15 GLU 62 HB3 -0.04 -0.04 0.15 -0.04 1.99 2.02 2dm1A15 GLU 62 HG2 0.00 0.03 -0.02 -0.04 2.34 2.32 2dm1A15 GLU 62 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.23 2dm1A15 GLU 63 H 0.10 0.22 0.08 -0.55 8.60 8.45 2dm1A15 GLU 63 HA 0.08 0.07 0.44 -0.75 4.29 4.13 2dm1A15 GLU 63 HB2 0.10 -0.03 0.19 -0.04 2.09 2.31 2dm1A15 GLU 63 HB3 0.05 0.08 0.11 -0.04 1.99 2.18 2dm1A15 GLU 63 HG2 0.18 -0.00 -0.06 -0.04 2.34 2.41 2dm1A15 GLU 63 HG3 0.34 0.01 0.02 -0.04 2.34 2.67 2dm1A15 GLU 64 H 0.01 0.28 0.64 -0.55 8.60 8.99 2dm1A15 GLU 64 HA -0.00 -0.09 0.36 -0.75 4.29 3.80 2dm1A15 GLU 64 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 2dm1A15 GLU 64 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 2dm1A15 GLU 64 HG2 -0.02 -0.03 0.09 -0.04 2.34 2.34 2dm1A15 GLU 64 HG3 -0.02 0.05 0.23 -0.04 2.34 2.55 2dm1A15 GLY 65 H -0.01 -0.06 0.18 -0.55 8.43 8.00 2dm1A15 GLY 65 HA2 -0.01 0.08 0.42 -0.51 4.01 3.99 2dm1A15 GLY 65 HA3 -0.00 0.16 0.48 -0.51 4.01 4.13 2dm1A15 ILE 66 H -0.00 0.17 0.15 -0.55 8.25 8.02 2dm1A15 ILE 66 HA -0.00 0.11 0.38 -0.75 4.18 3.91 2dm1A15 ILE 66 HB -0.00 0.02 0.09 -0.04 1.89 1.96 2dm1A15 ILE 66 HG12 -0.00 -0.02 0.09 -0.04 1.49 1.52 2dm1A15 ILE 66 HG13 -0.01 0.00 -0.11 -0.04 1.21 1.06 2dm1A15 ILE 66 HG23 0.00 0.01 0.05 -0.04 0.93 0.95 2dm1A15 ILE 66 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 2dm1A15 GLN 67 H -0.01 -0.21 -0.53 -0.55 8.47 7.18 2dm1A15 GLN 67 HA -0.01 0.03 0.55 -0.75 4.36 4.19 2dm1A15 GLN 67 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 2dm1A15 GLN 67 HB3 -0.01 0.11 0.02 -0.04 2.02 2.09 2dm1A15 GLN 67 HG2 -0.01 -0.19 0.03 -0.04 2.40 2.19 2dm1A15 GLN 67 HG3 -0.01 0.03 0.01 -0.04 2.39 2.38 2dm1A15 GLN 67 HE21 -0.01 0.05 0.01 -0.04 6.97 6.97 2dm1A15 GLN 67 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 2dm1A15 SER 68 H -0.01 0.06 0.21 -0.55 8.46 8.18 2dm1A15 SER 68 HA -0.01 0.23 0.76 -0.75 4.49 4.71 2dm1A15 SER 68 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 2dm1A15 SER 68 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.91 2dm1A15 GLY 69 H -0.01 0.11 0.09 -0.55 8.43 8.07 2dm1A15 GLY 69 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 2dm1A15 GLY 69 HA3 -0.01 0.20 0.73 -0.51 4.01 4.42 2dm1A15 PRO 70 HA -0.01 0.04 0.46 -0.51 4.44 4.42 2dm1A15 PRO 70 HB2 -0.00 0.08 -0.11 -0.04 2.28 2.21 2dm1A15 PRO 70 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2dm1A15 PRO 70 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 2dm1A15 PRO 70 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 2dm1A15 PRO 70 HD2 -0.01 0.12 0.20 -0.04 3.68 3.96 2dm1A15 PRO 70 HD3 -0.00 0.10 0.16 -0.04 3.65 3.87 2dm1A15 SER 71 H -0.01 0.09 0.14 -0.55 8.46 8.14 2dm1A15 SER 71 HA -0.01 0.04 0.36 -0.75 4.49 4.13 2dm1A15 SER 71 HB2 -0.01 -0.07 0.19 -0.04 3.95 4.03 2dm1A15 SER 71 HB3 -0.01 0.08 0.06 -0.04 3.93 4.02 2dm1A15 SER 72 H -0.01 0.12 0.29 -0.55 8.46 8.31 2dm1A15 SER 72 HA -0.01 0.04 0.44 -0.75 4.49 4.21 2dm1A15 SER 72 HB2 -0.01 0.11 0.13 -0.04 3.95 4.15 2dm1A15 SER 72 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.90 2dm1A15 GLY 73 H -0.01 0.08 0.06 -0.55 8.43 8.02 2dm1A15 GLY 73 HA2 -0.01 0.22 0.48 -0.51 4.01 4.20 2dm1A15 GLY 73 HA3 -0.00 0.03 0.19 -0.51 4.01 3.71