============================================================================= 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 6.615 5.683 9.299 -99.200 -91.000 PHE 16 1.000 3.747 -5.089 7.880 -99.200 -91.000 TYR 35 0.840 -5.255 -3.630 -6.862 -99.200 -91.000 TRP 44 1.040 -5.380 -5.351 9.090 -99.200 -91.000 TRP6 44 1.020 -3.147 -6.013 8.713 -99.200 -91.000 TRP 45 1.040 -7.472 0.330 3.188 -99.200 -91.000 TRP6 45 1.020 -6.306 2.380 3.245 -99.200 -91.000 TRP 55 1.040 -5.756 -9.999 3.005 -99.200 -91.000 TRP6 55 1.020 -7.739 -8.845 2.455 -99.200 -91.000 PHE 56 1.000 -1.703 -2.037 1.413 -99.200 -91.000 TYR 60 0.840 3.088 -0.531 10.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm1A8 GLY 1 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.63 2dm1A8 GLY 1 HA3 -0.00 -0.04 0.22 -0.51 4.01 3.67 2dm1A8 SER 2 H -0.00 0.20 0.13 -0.55 8.46 8.25 2dm1A8 SER 2 HA -0.00 0.16 0.81 -0.75 4.49 4.70 2dm1A8 SER 2 HB2 -0.00 -0.02 -0.02 -0.04 3.95 3.87 2dm1A8 SER 2 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 2dm1A8 SER 3 H -0.00 0.21 0.15 -0.55 8.46 8.27 2dm1A8 SER 3 HA -0.00 0.18 0.86 -0.75 4.49 4.77 2dm1A8 SER 3 HB2 -0.00 0.03 -0.15 -0.04 3.95 3.78 2dm1A8 SER 3 HB3 -0.01 0.02 -0.10 -0.04 3.93 3.81 2dm1A8 GLY 4 H -0.01 0.12 0.13 -0.55 8.43 8.13 2dm1A8 GLY 4 HA2 -0.01 0.07 0.42 -0.51 4.01 3.98 2dm1A8 GLY 4 HA3 -0.01 -0.00 0.40 -0.51 4.01 3.88 2dm1A8 SER 5 H -0.02 0.13 0.09 -0.55 8.46 8.11 2dm1A8 SER 5 HA -0.02 0.24 0.84 -0.75 4.49 4.80 2dm1A8 SER 5 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.88 2dm1A8 SER 5 HB3 -0.03 0.03 -0.10 -0.04 3.93 3.78 2dm1A8 SER 6 H -0.02 0.15 0.08 -0.55 8.46 8.12 2dm1A8 SER 6 HA -0.01 0.13 0.74 -0.75 4.49 4.60 2dm1A8 SER 6 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 2dm1A8 SER 6 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2dm1A8 GLY 7 H -0.01 0.19 0.11 -0.55 8.43 8.18 2dm1A8 GLY 7 HA2 -0.01 0.03 0.33 -0.51 4.01 3.86 2dm1A8 GLY 7 HA3 -0.02 0.04 0.50 -0.51 4.01 4.02 2dm1A8 GLY 8 H -0.03 0.23 0.26 -0.55 8.43 8.34 2dm1A8 GLY 8 HA2 -0.07 0.00 0.32 -0.51 4.01 3.75 2dm1A8 GLY 8 HA3 -0.07 0.16 0.62 -0.51 4.01 4.21 2dm1A8 THR 9 H -0.04 0.23 0.22 -0.55 8.28 8.14 2dm1A8 THR 9 HA -0.05 0.03 1.03 -0.75 4.39 4.65 2dm1A8 THR 9 HB -0.04 0.13 0.05 -0.04 4.32 4.43 2dm1A8 THR 9 HG23 -0.04 -0.02 -0.25 -0.04 1.22 0.88 2dm1A8 ALA 10 H 0.01 0.75 0.36 -0.55 8.40 8.97 2dm1A8 ALA 10 HA 0.06 0.17 1.02 -0.75 4.34 4.83 2dm1A8 ALA 10 HB3 0.21 -0.04 -0.23 -0.04 1.41 1.31 2dm1A8 VAL 11 H 0.05 0.29 0.26 -0.55 8.24 8.29 2dm1A8 VAL 11 HA -0.02 0.25 0.96 -0.75 4.13 4.57 2dm1A8 VAL 11 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 2dm1A8 VAL 11 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.79 2dm1A8 VAL 11 HG23 -0.01 -0.01 -0.30 -0.04 0.95 0.59 2dm1A8 ALA 12 H -0.03 0.69 0.10 -0.55 8.40 8.61 2dm1A8 ALA 12 HA 0.03 0.06 0.45 -0.75 4.34 4.12 2dm1A8 ALA 12 HB3 0.01 0.03 -0.07 -0.04 1.41 1.34 2dm1A8 ARG 13 H -0.05 0.37 0.47 -0.55 8.46 8.70 2dm1A8 ARG 13 HA -0.22 0.06 0.52 -0.75 4.34 3.94 2dm1A8 ARG 13 HB2 -0.30 0.10 0.01 -0.04 1.90 1.67 2dm1A8 ARG 13 HB3 -0.97 -0.03 -0.03 -0.04 1.80 0.74 2dm1A8 ARG 13 HG2 -0.12 0.05 0.01 -0.04 1.67 1.57 2dm1A8 ARG 13 HG3 -0.17 -0.01 -0.06 -0.04 1.67 1.40 2dm1A8 ARG 13 HD2 -0.12 -0.02 -0.01 -0.04 3.22 3.03 2dm1A8 ARG 13 HD3 -0.28 -0.01 0.05 -0.04 3.22 2.93 2dm1A8 TYR 14 H 0.04 0.28 -0.01 -0.55 8.29 8.06 2dm1A8 TYR 14 HA 0.07 0.17 0.79 -0.75 4.56 4.84 2dm1A8 TYR 14 HB2 0.24 -0.01 -0.07 -0.04 3.06 3.19 2dm1A8 TYR 14 HB3 0.14 -0.01 0.06 -0.04 2.98 3.12 2dm1A8 TYR 14 HD2 0.01 0.01 0.01 -0.04 7.15 7.13 2dm1A8 TYR 14 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 2dm1A8 ASN 15 H 0.23 0.16 0.12 -0.55 8.53 8.50 2dm1A8 ASN 15 HA 0.12 0.14 0.70 -0.75 4.76 4.97 2dm1A8 ASN 15 HB2 0.06 0.06 0.04 -0.04 2.88 2.99 2dm1A8 ASN 15 HB3 0.08 -0.06 0.13 -0.04 2.79 2.90 2dm1A8 ASN 15 HD21 0.11 -0.01 0.11 -0.04 7.03 7.20 2dm1A8 ASN 15 HD22 0.10 0.03 0.09 -0.04 7.74 7.92 2dm1A8 PHE 16 H 0.17 0.76 0.36 -0.55 8.34 9.08 2dm1A8 PHE 16 HA -0.09 0.15 0.94 -0.75 4.62 4.86 2dm1A8 PHE 16 HB2 -0.68 0.02 -0.09 -0.04 3.15 2.36 2dm1A8 PHE 16 HB3 -0.19 0.02 0.07 -0.04 3.06 2.92 2dm1A8 PHE 16 HD2 -0.36 -0.06 -0.03 -0.04 7.28 6.79 2dm1A8 PHE 16 HE2 0.02 0.11 -0.06 -0.04 7.38 7.41 2dm1A8 PHE 16 HZ 0.18 -0.12 -0.02 -0.04 7.32 7.33 2dm1A8 ALA 17 H -0.60 0.19 0.09 -0.55 8.40 7.54 2dm1A8 ALA 17 HA -0.33 0.11 0.86 -0.75 4.34 4.23 2dm1A8 ALA 17 HB3 -0.21 0.03 -0.01 -0.04 1.41 1.18 2dm1A8 ALA 18 H -0.25 0.11 0.00 -0.55 8.40 7.72 2dm1A8 ALA 18 HA 0.02 -0.04 0.23 -0.75 4.34 3.79 2dm1A8 ALA 18 HB3 0.12 0.05 -0.30 -0.04 1.41 1.24 2dm1A8 ARG 19 H 0.06 0.07 0.23 -0.55 8.46 8.28 2dm1A8 ARG 19 HA -0.04 0.08 0.37 -0.75 4.34 4.00 2dm1A8 ARG 19 HB2 0.13 -0.09 0.16 -0.04 1.90 2.07 2dm1A8 ARG 19 HB3 0.05 -0.00 0.02 -0.04 1.80 1.82 2dm1A8 ARG 19 HG2 0.03 0.01 0.07 -0.04 1.67 1.74 2dm1A8 ARG 19 HG3 0.02 0.11 0.14 -0.04 1.67 1.89 2dm1A8 ARG 19 HD2 0.16 0.01 0.04 -0.04 3.22 3.38 2dm1A8 ARG 19 HD3 0.26 -0.03 0.06 -0.04 3.22 3.46 2dm1A8 ASP 20 H 0.09 0.01 -0.15 -0.55 8.40 7.81 2dm1A8 ASP 20 HA 0.02 0.27 0.88 -0.75 4.63 5.05 2dm1A8 ASP 20 HB2 0.02 -0.06 0.01 -0.04 2.71 2.64 2dm1A8 ASP 20 HB3 0.02 -0.09 0.10 -0.04 2.70 2.69 2dm1A8 MET 21 H 0.03 0.13 0.12 -0.55 8.47 8.20 2dm1A8 MET 21 HA 0.05 0.15 0.38 -0.75 4.52 4.34 2dm1A8 MET 21 HB2 0.03 0.02 0.14 -0.04 2.15 2.30 2dm1A8 MET 21 HB3 0.04 -0.11 0.16 -0.04 2.03 2.09 2dm1A8 MET 21 HG2 0.04 -0.02 -0.01 -0.04 2.63 2.60 2dm1A8 MET 21 HG3 0.06 0.10 -0.16 -0.04 2.56 2.51 2dm1A8 MET 21 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 2dm1A8 ARG 22 H 0.07 -0.00 -0.03 -0.55 8.46 7.95 2dm1A8 ARG 22 HA 0.18 0.07 0.36 -0.75 4.34 4.20 2dm1A8 ARG 22 HB2 0.07 -0.09 0.04 -0.04 1.90 1.88 2dm1A8 ARG 22 HB3 0.29 0.02 -0.01 -0.04 1.80 2.06 2dm1A8 ARG 22 HG2 0.13 0.06 0.06 -0.04 1.67 1.87 2dm1A8 ARG 22 HG3 0.06 -0.06 0.09 -0.04 1.67 1.72 2dm1A8 ARG 22 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 2dm1A8 ARG 22 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 2dm1A8 GLU 23 H 0.15 -0.10 -0.60 -0.55 8.60 7.50 2dm1A8 GLU 23 HA 0.38 0.08 0.55 -0.75 4.29 4.55 2dm1A8 GLU 23 HB2 0.23 0.11 0.01 -0.04 2.09 2.40 2dm1A8 GLU 23 HB3 0.47 -0.00 0.14 -0.04 1.99 2.56 2dm1A8 GLU 23 HG2 0.37 -0.05 0.07 -0.04 2.34 2.69 2dm1A8 GLU 23 HG3 0.10 0.09 0.06 -0.04 2.34 2.55 2dm1A8 LEU 24 H 0.43 0.38 0.07 -0.55 8.37 8.71 2dm1A8 LEU 24 HA 0.16 0.25 0.83 -0.75 4.35 4.84 2dm1A8 LEU 24 HB2 0.17 -0.01 -0.41 -0.04 1.64 1.34 2dm1A8 LEU 24 HB3 0.30 -0.07 -0.31 -0.04 1.64 1.52 2dm1A8 LEU 24 HG 0.06 0.22 -0.38 -0.04 1.64 1.49 2dm1A8 LEU 24 HD13 0.03 -0.01 -0.29 -0.04 0.93 0.62 2dm1A8 LEU 24 HD23 -0.12 -0.02 -0.24 -0.04 0.89 0.48 2dm1A8 SER 25 H 0.10 0.19 0.07 -0.55 8.46 8.28 2dm1A8 SER 25 HA 0.14 -0.03 0.56 -0.75 4.49 4.41 2dm1A8 SER 25 HB2 -0.00 0.04 0.10 -0.04 3.95 4.05 2dm1A8 SER 25 HB3 0.03 0.03 0.12 -0.04 3.93 4.06 2dm1A8 LEU 26 H 0.26 0.56 0.32 -0.55 8.37 8.95 2dm1A8 LEU 26 HA 0.03 0.14 0.93 -0.75 4.35 4.71 2dm1A8 LEU 26 HB2 0.24 -0.05 0.15 -0.04 1.64 1.94 2dm1A8 LEU 26 HB3 0.08 0.03 -0.04 -0.04 1.64 1.67 2dm1A8 LEU 26 HG 0.13 0.11 -0.34 -0.04 1.64 1.50 2dm1A8 LEU 26 HD13 0.04 0.00 -0.15 -0.04 0.93 0.79 2dm1A8 LEU 26 HD23 -0.22 -0.00 -0.15 -0.04 0.89 0.48 2dm1A8 ARG 27 H 0.02 0.20 0.13 -0.55 8.46 8.25 2dm1A8 ARG 27 HA 0.05 0.12 0.97 -0.75 4.34 4.72 2dm1A8 ARG 27 HB2 0.01 0.01 -0.11 -0.04 1.90 1.78 2dm1A8 ARG 27 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 2dm1A8 ARG 27 HG2 0.02 0.06 -0.04 -0.04 1.67 1.67 2dm1A8 ARG 27 HG3 0.02 -0.00 0.01 -0.04 1.67 1.66 2dm1A8 ARG 27 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.12 2dm1A8 ARG 27 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 2dm1A8 GLU 28 H 0.05 0.08 -0.03 -0.55 8.60 8.15 2dm1A8 GLU 28 HA 0.01 0.29 0.16 -0.75 4.29 4.00 2dm1A8 GLU 28 HB2 0.03 -0.07 0.10 -0.04 2.09 2.10 2dm1A8 GLU 28 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 2dm1A8 GLU 28 HG2 0.00 0.26 -0.20 -0.04 2.34 2.35 2dm1A8 GLU 28 HG3 0.08 -0.19 -0.29 -0.04 2.34 1.89 2dm1A8 GLY 29 H -0.02 0.50 0.25 -0.55 8.43 8.61 2dm1A8 GLY 29 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 2dm1A8 GLY 29 HA3 -0.01 0.17 0.87 -0.51 4.01 4.53 2dm1A8 ASP 30 H -0.01 0.63 -0.15 -0.55 8.40 8.32 2dm1A8 ASP 30 HA -0.03 -0.02 0.39 -0.75 4.63 4.21 2dm1A8 ASP 30 HB2 -0.03 0.00 0.25 -0.04 2.71 2.90 2dm1A8 ASP 30 HB3 -0.06 0.00 -0.04 -0.04 2.70 2.56 2dm1A8 VAL 31 H -0.04 0.10 0.25 -0.55 8.24 8.00 2dm1A8 VAL 31 HA -0.05 0.21 0.99 -0.75 4.13 4.52 2dm1A8 VAL 31 HB -0.04 -0.09 0.25 -0.04 2.12 2.21 2dm1A8 VAL 31 HG13 -0.03 0.07 -0.04 -0.04 0.97 0.93 2dm1A8 VAL 31 HG23 -0.02 0.05 0.10 -0.04 0.95 1.03 2dm1A8 VAL 32 H -0.11 0.28 0.15 -0.55 8.24 8.02 2dm1A8 VAL 32 HA -0.20 0.17 0.66 -0.75 4.13 4.00 2dm1A8 VAL 32 HB -0.35 -0.04 -0.09 -0.04 2.12 1.59 2dm1A8 VAL 32 HG13 -0.69 -0.04 -0.16 -0.04 0.97 0.05 2dm1A8 VAL 32 HG23 -0.43 0.00 -0.22 -0.04 0.95 0.26 2dm1A8 ARG 33 H -0.25 0.12 0.20 -0.55 8.46 7.98 2dm1A8 ARG 33 HA -0.14 0.17 0.96 -0.75 4.34 4.58 2dm1A8 ARG 33 HB2 -0.12 0.03 0.08 -0.04 1.90 1.85 2dm1A8 ARG 33 HB3 -0.53 -0.06 0.24 -0.04 1.80 1.41 2dm1A8 ARG 33 HG2 -0.12 0.02 -0.19 -0.04 1.67 1.35 2dm1A8 ARG 33 HG3 -0.07 0.13 -0.06 -0.04 1.67 1.63 2dm1A8 ARG 33 HD2 0.15 -0.04 0.01 -0.04 3.22 3.30 2dm1A8 ARG 33 HD3 0.18 0.02 -0.04 -0.04 3.22 3.34 2dm1A8 ILE 34 H -0.10 0.22 0.13 -0.55 8.25 7.96 2dm1A8 ILE 34 HA -0.02 -0.05 0.25 -0.75 4.18 3.60 2dm1A8 ILE 34 HB -0.27 0.12 0.04 -0.04 1.89 1.74 2dm1A8 ILE 34 HG12 0.12 -0.00 -0.16 -0.04 1.49 1.41 2dm1A8 ILE 34 HG13 0.10 -0.07 -0.13 -0.04 1.21 1.08 2dm1A8 ILE 34 HG23 -0.72 -0.01 -0.28 -0.04 0.93 -0.12 2dm1A8 ILE 34 HD13 -0.41 -0.01 -0.22 -0.04 0.88 0.21 2dm1A8 TYR 35 H -0.13 0.49 0.47 -0.55 8.29 8.57 2dm1A8 TYR 35 HA -0.04 0.10 0.65 -0.75 4.56 4.51 2dm1A8 TYR 35 HB2 -0.03 0.14 0.34 -0.04 3.06 3.47 2dm1A8 TYR 35 HB3 -0.03 -0.08 0.08 -0.04 2.98 2.91 2dm1A8 TYR 35 HD2 -0.03 0.03 -0.05 -0.04 7.15 7.06 2dm1A8 TYR 35 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.64 2dm1A8 SER 36 H 0.11 0.31 0.26 -0.55 8.46 8.60 2dm1A8 SER 36 HA 0.03 0.16 0.97 -0.75 4.49 4.90 2dm1A8 SER 36 HB2 0.10 -0.02 0.11 -0.04 3.95 4.09 2dm1A8 SER 36 HB3 0.14 0.09 -0.10 -0.04 3.93 4.02 2dm1A8 ARG 37 H -0.01 0.13 0.12 -0.55 8.46 8.15 2dm1A8 ARG 37 HA -0.03 0.16 0.69 -0.75 4.34 4.41 2dm1A8 ARG 37 HB2 -0.06 -0.02 0.12 -0.04 1.90 1.89 2dm1A8 ARG 37 HB3 0.08 -0.00 -0.06 -0.04 1.80 1.77 2dm1A8 ARG 37 HG2 -1.03 0.01 -0.05 -0.04 1.67 0.55 2dm1A8 ARG 37 HG3 -0.60 0.02 -0.21 -0.04 1.67 0.84 2dm1A8 ARG 37 HD2 -0.17 0.01 -0.03 -0.04 3.22 2.99 2dm1A8 ARG 37 HD3 -0.15 -0.02 -0.04 -0.04 3.22 2.97 2dm1A8 ILE 38 H 0.09 0.02 0.10 -0.55 8.25 7.91 2dm1A8 ILE 38 HA 0.16 0.14 0.70 -0.75 4.18 4.42 2dm1A8 ILE 38 HB 0.08 -0.01 0.11 -0.04 1.89 2.03 2dm1A8 ILE 38 HG12 0.09 0.03 -0.04 -0.04 1.49 1.53 2dm1A8 ILE 38 HG13 0.09 -0.10 -0.06 -0.04 1.21 1.09 2dm1A8 ILE 38 HG23 0.07 0.00 -0.08 -0.04 0.93 0.89 2dm1A8 ILE 38 HD13 0.05 0.01 0.00 -0.04 0.88 0.90 2dm1A8 GLY 39 H 0.14 0.22 -0.05 -0.55 8.43 8.19 2dm1A8 GLY 39 HA2 0.12 0.05 0.39 -0.51 4.01 4.06 2dm1A8 GLY 39 HA3 0.25 0.04 0.26 -0.51 4.01 4.05 2dm1A8 GLY 40 H 0.05 0.21 -0.06 -0.55 8.43 8.08 2dm1A8 GLY 40 HA2 -0.13 0.21 0.83 -0.51 4.01 4.41 2dm1A8 GLY 40 HA3 -0.39 -0.05 0.34 -0.51 4.01 3.40 2dm1A8 ASP 41 H -0.31 0.07 0.10 -0.55 8.40 7.70 2dm1A8 ASP 41 HA -0.02 -0.01 0.40 -0.75 4.63 4.25 2dm1A8 ASP 41 HB2 -0.33 -0.02 0.11 -0.04 2.71 2.43 2dm1A8 ASP 41 HB3 0.20 0.06 0.06 -0.04 2.70 2.97 2dm1A8 GLN 42 H 0.07 0.04 0.20 -0.55 8.47 8.23 2dm1A8 GLN 42 HA 0.08 0.11 0.37 -0.75 4.36 4.17 2dm1A8 GLN 42 HB2 0.04 0.02 0.17 -0.04 2.15 2.34 2dm1A8 GLN 42 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 2dm1A8 GLN 42 HG2 0.00 -0.02 0.01 -0.04 2.40 2.36 2dm1A8 GLN 42 HG3 0.05 0.04 0.08 -0.04 2.39 2.52 2dm1A8 GLN 42 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2dm1A8 GLN 42 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 2dm1A8 GLY 43 H 0.01 0.16 0.10 -0.55 8.43 8.15 2dm1A8 GLY 43 HA2 -0.41 0.00 0.38 -0.51 4.01 3.47 2dm1A8 GLY 43 HA3 -0.39 0.01 0.51 -0.51 4.01 3.63 2dm1A8 TRP 44 H -0.00 0.58 -0.48 -0.55 7.97 7.52 2dm1A8 TRP 44 HA -0.27 -0.11 0.24 -0.75 4.62 3.73 2dm1A8 TRP 44 HB2 -0.07 0.24 0.02 -0.04 3.23 3.37 2dm1A8 TRP 44 HB3 0.07 -0.02 -0.13 -0.04 3.23 3.10 2dm1A8 TRP 44 HD1 -0.11 0.13 -0.12 -0.04 7.22 7.08 2dm1A8 TRP 44 HE1 -0.06 -0.02 -0.00 -0.04 10.20 10.07 2dm1A8 TRP 44 HE3 0.09 0.03 -0.52 -0.04 7.59 7.15 2dm1A8 TRP 44 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 2dm1A8 TRP 44 HZ3 0.07 0.15 -0.02 -0.04 7.13 7.29 2dm1A8 TRP 44 HH2 0.06 -0.03 0.01 -0.04 7.19 7.19 2dm1A8 TRP 45 H -0.27 0.48 0.33 -0.55 7.97 7.96 2dm1A8 TRP 45 HA 0.08 0.31 0.93 -0.75 4.62 5.18 2dm1A8 TRP 45 HB2 -0.82 -0.00 0.01 -0.04 3.23 2.38 2dm1A8 TRP 45 HB3 -0.20 -0.10 0.02 -0.04 3.23 2.92 2dm1A8 TRP 45 HD1 0.03 0.27 -0.06 -0.04 7.22 7.42 2dm1A8 TRP 45 HE1 -0.01 -0.10 -0.03 -0.04 10.20 10.02 2dm1A8 TRP 45 HE3 -0.10 -0.01 -0.13 -0.04 7.59 7.30 2dm1A8 TRP 45 HZ2 -0.03 -0.03 -0.02 -0.04 7.44 7.32 2dm1A8 TRP 45 HZ3 0.01 -0.04 -0.09 -0.04 7.13 6.97 2dm1A8 TRP 45 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.08 2dm1A8 LYS 46 H 0.19 0.42 0.23 -0.55 8.42 8.70 2dm1A8 LYS 46 HA -0.02 0.27 1.14 -0.75 4.32 4.95 2dm1A8 LYS 46 HB2 -0.61 -0.01 -0.04 -0.04 1.87 1.17 2dm1A8 LYS 46 HB3 -0.09 -0.12 0.26 -0.04 1.79 1.79 2dm1A8 LYS 46 HG2 -0.19 0.02 -0.03 -0.04 1.46 1.22 2dm1A8 LYS 46 HG3 -0.83 0.26 0.12 -0.04 1.46 0.98 2dm1A8 LYS 46 HD2 -1.42 -0.03 -0.05 -0.04 1.69 0.15 2dm1A8 LYS 46 HD3 -0.29 -0.05 -0.00 -0.04 1.68 1.30 2dm1A8 LYS 46 HE2 -0.46 0.02 -0.04 -0.04 2.99 2.46 2dm1A8 LYS 46 HE3 -0.19 -0.03 -0.03 -0.04 2.99 2.70 2dm1A8 GLY 47 H 0.34 0.19 0.09 -0.55 8.43 8.51 2dm1A8 GLY 47 HA2 -0.51 0.34 1.07 -0.51 4.01 4.40 2dm1A8 GLY 47 HA3 -0.02 -0.13 0.24 -0.51 4.01 3.59 2dm1A8 GLU 48 H -0.25 -0.01 0.20 -0.55 8.60 7.99 2dm1A8 GLU 48 HA -0.01 0.33 0.64 -0.75 4.29 4.50 2dm1A8 GLU 48 HB2 0.22 0.21 0.05 -0.04 2.09 2.52 2dm1A8 GLU 48 HB3 0.26 -0.03 -0.03 -0.04 1.99 2.14 2dm1A8 GLU 48 HG2 0.04 -0.10 -0.31 -0.04 2.34 1.93 2dm1A8 GLU 48 HG3 0.06 0.01 -0.21 -0.04 2.34 2.16 2dm1A8 THR 49 H -0.04 0.60 0.27 -0.55 8.28 8.57 2dm1A8 THR 49 HA -0.03 0.10 0.72 -0.75 4.39 4.42 2dm1A8 THR 49 HB -0.12 0.16 -0.14 -0.04 4.32 4.19 2dm1A8 THR 49 HG23 -0.12 -0.01 -0.10 -0.04 1.22 0.95 2dm1A8 ASN 50 H -0.02 0.20 0.17 -0.55 8.53 8.34 2dm1A8 ASN 50 HA -0.01 0.05 0.34 -0.75 4.76 4.39 2dm1A8 ASN 50 HB2 -0.02 0.16 -0.31 -0.04 2.88 2.67 2dm1A8 ASN 50 HB3 -0.01 0.04 0.24 -0.04 2.79 3.02 2dm1A8 ASN 50 HD21 -0.02 -0.13 -0.07 -0.04 7.03 6.77 2dm1A8 ASN 50 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2dm1A8 GLY 51 H 0.00 0.01 -0.25 -0.55 8.43 7.65 2dm1A8 GLY 51 HA2 0.01 -0.00 0.21 -0.51 4.01 3.72 2dm1A8 GLY 51 HA3 0.01 0.10 0.42 -0.51 4.01 4.02 2dm1A8 ARG 52 H 0.00 0.04 -0.36 -0.55 8.46 7.59 2dm1A8 ARG 52 HA 0.01 0.17 0.92 -0.75 4.34 4.69 2dm1A8 ARG 52 HB2 -0.00 0.10 0.11 -0.04 1.90 2.07 2dm1A8 ARG 52 HB3 0.02 -0.01 0.00 -0.04 1.80 1.77 2dm1A8 ARG 52 HG2 0.01 0.08 -0.14 -0.04 1.67 1.59 2dm1A8 ARG 52 HG3 0.00 0.17 -0.31 -0.04 1.67 1.49 2dm1A8 ARG 52 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 2dm1A8 ARG 52 HD3 0.02 -0.02 0.01 -0.04 3.22 3.18 2dm1A8 ILE 53 H 0.02 0.24 0.15 -0.55 8.25 8.11 2dm1A8 ILE 53 HA 0.02 0.19 1.03 -0.75 4.18 4.66 2dm1A8 ILE 53 HB -0.00 -0.01 0.07 -0.04 1.89 1.91 2dm1A8 ILE 53 HG12 0.07 0.08 -0.04 -0.04 1.49 1.56 2dm1A8 ILE 53 HG13 0.03 -0.18 -0.40 -0.04 1.21 0.62 2dm1A8 ILE 53 HG23 -0.03 -0.01 0.06 -0.04 0.93 0.92 2dm1A8 ILE 53 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2dm1A8 GLY 54 H -0.03 0.25 0.16 -0.55 8.43 8.26 2dm1A8 GLY 54 HA2 -0.14 0.05 0.37 -0.51 4.01 3.79 2dm1A8 GLY 54 HA3 0.07 0.25 0.30 -0.51 4.01 4.12 2dm1A8 TRP 55 H 0.33 0.46 0.22 -0.55 7.97 8.43 2dm1A8 TRP 55 HA 0.26 0.34 1.06 -0.75 4.62 5.52 2dm1A8 TRP 55 HB2 0.01 -0.10 0.01 -0.04 3.23 3.11 2dm1A8 TRP 55 HB3 0.15 0.01 -0.07 -0.04 3.23 3.27 2dm1A8 TRP 55 HD1 0.01 0.03 -0.16 -0.04 7.22 7.06 2dm1A8 TRP 55 HE1 0.01 -0.01 -0.08 -0.04 10.20 10.09 2dm1A8 TRP 55 HE3 0.16 0.12 -0.34 -0.04 7.59 7.49 2dm1A8 TRP 55 HZ2 0.03 -0.00 -0.08 -0.04 7.44 7.35 2dm1A8 TRP 55 HZ3 0.12 0.06 -0.22 -0.04 7.13 7.05 2dm1A8 TRP 55 HH2 0.06 -0.00 -0.11 -0.04 7.19 7.10 2dm1A8 PHE 56 H 0.36 0.62 0.26 -0.55 8.34 9.02 2dm1A8 PHE 56 HA 0.26 0.15 0.97 -0.75 4.62 5.25 2dm1A8 PHE 56 HB2 -0.02 0.04 -0.02 -0.04 3.15 3.11 2dm1A8 PHE 56 HB3 0.14 -0.04 -0.20 -0.04 3.06 2.91 2dm1A8 PHE 56 HD2 0.05 0.08 -0.16 -0.04 7.28 7.21 2dm1A8 PHE 56 HE2 0.12 -0.05 -0.24 -0.04 7.38 7.16 2dm1A8 PHE 56 HZ 0.17 -0.03 -0.30 -0.04 7.32 7.11 2dm1A8 PRO 57 HA -1.03 0.09 0.35 -0.51 4.44 3.35 2dm1A8 PRO 57 HB2 -0.47 -0.16 0.02 -0.04 2.28 1.64 2dm1A8 PRO 57 HB3 -1.34 0.09 0.08 -0.04 2.02 0.81 2dm1A8 PRO 57 HG2 -0.38 -0.01 -0.05 -0.04 2.03 1.54 2dm1A8 PRO 57 HG3 -0.86 0.08 0.02 -0.04 2.03 1.23 2dm1A8 PRO 57 HD2 -0.40 0.16 0.18 -0.04 3.68 3.58 2dm1A8 PRO 57 HD3 -0.55 0.17 0.16 -0.04 3.65 3.39 2dm1A8 SER 58 H -0.74 0.08 0.12 -0.55 8.46 7.37 2dm1A8 SER 58 HA -0.36 0.22 0.82 -0.75 4.49 4.43 2dm1A8 SER 58 HB2 -1.03 0.04 0.04 -0.04 3.95 2.95 2dm1A8 SER 58 HB3 -2.47 0.19 0.03 -0.04 3.93 1.64 2dm1A8 THR 59 H -0.40 -0.01 0.12 -0.55 8.28 7.44 2dm1A8 THR 59 HA -0.18 0.15 0.38 -0.75 4.39 4.00 2dm1A8 THR 59 HB -0.28 0.07 0.08 -0.04 4.32 4.15 2dm1A8 THR 59 HG23 -0.25 -0.00 0.06 -0.04 1.22 0.99 2dm1A8 TYR 60 H -0.06 -0.07 -0.80 -0.55 8.29 6.81 2dm1A8 TYR 60 HA 0.11 0.17 0.60 -0.75 4.56 4.69 2dm1A8 TYR 60 HB2 -0.20 -0.01 -0.15 -0.04 3.06 2.66 2dm1A8 TYR 60 HB3 -0.00 0.02 -0.08 -0.04 2.98 2.89 2dm1A8 TYR 60 HD2 -0.12 -0.05 -0.13 -0.04 7.15 6.80 2dm1A8 TYR 60 HE2 -0.03 0.02 -0.07 -0.04 6.85 6.73 2dm1A8 VAL 61 H 0.04 0.30 -0.34 -0.55 8.24 7.70 2dm1A8 VAL 61 HA 0.06 0.08 0.91 -0.75 4.13 4.43 2dm1A8 VAL 61 HB 0.17 -0.13 -0.16 -0.04 2.12 1.95 2dm1A8 VAL 61 HG13 0.17 -0.03 -0.32 -0.04 0.97 0.75 2dm1A8 VAL 61 HG23 0.36 0.12 -0.00 -0.04 0.95 1.39 2dm1A8 GLU 62 H 0.05 0.42 0.25 -0.55 8.60 8.77 2dm1A8 GLU 62 HA 0.07 0.21 0.98 -0.75 4.29 4.79 2dm1A8 GLU 62 HB2 -0.02 0.05 -0.05 -0.04 2.09 2.03 2dm1A8 GLU 62 HB3 -0.01 0.02 0.17 -0.04 1.99 2.13 2dm1A8 GLU 62 HG2 -0.01 0.00 -0.07 -0.04 2.34 2.23 2dm1A8 GLU 62 HG3 0.02 -0.02 -0.43 -0.04 2.34 1.87 2dm1A8 GLU 63 H 0.13 0.20 0.07 -0.55 8.60 8.46 2dm1A8 GLU 63 HA 0.07 0.13 0.56 -0.75 4.29 4.30 2dm1A8 GLU 63 HB2 0.11 -0.04 0.17 -0.04 2.09 2.30 2dm1A8 GLU 63 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 2dm1A8 GLU 63 HG2 0.02 0.04 -0.18 -0.04 2.34 2.18 2dm1A8 GLU 63 HG3 0.32 -0.03 -0.05 -0.04 2.34 2.54 2dm1A8 GLU 64 H 0.02 0.24 0.48 -0.55 8.60 8.80 2dm1A8 GLU 64 HA 0.01 -0.03 0.45 -0.75 4.29 3.96 2dm1A8 GLU 64 HB2 -0.00 0.02 0.05 -0.04 2.09 2.11 2dm1A8 GLU 64 HB3 0.00 0.00 0.12 -0.04 1.99 2.07 2dm1A8 GLU 64 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 2dm1A8 GLU 64 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.18 2dm1A8 GLY 65 H 0.00 0.12 0.13 -0.55 8.43 8.14 2dm1A8 GLY 65 HA2 -0.01 0.17 0.85 -0.51 4.01 4.51 2dm1A8 GLY 65 HA3 -0.00 -0.07 0.41 -0.51 4.01 3.84 2dm1A8 ILE 66 H -0.00 0.07 0.15 -0.55 8.25 7.92 2dm1A8 ILE 66 HA -0.00 0.03 0.37 -0.75 4.18 3.83 2dm1A8 ILE 66 HB -0.00 0.04 0.06 -0.04 1.89 1.95 2dm1A8 ILE 66 HG12 -0.00 0.01 -0.33 -0.04 1.49 1.13 2dm1A8 ILE 66 HG13 0.00 0.02 -0.05 -0.04 1.21 1.14 2dm1A8 ILE 66 HG23 -0.00 -0.00 0.10 -0.04 0.93 0.98 2dm1A8 ILE 66 HD13 0.00 -0.03 0.05 -0.04 0.88 0.86 2dm1A8 GLN 67 H -0.00 0.15 0.19 -0.55 8.47 8.26 2dm1A8 GLN 67 HA -0.00 0.14 0.98 -0.75 4.36 4.72 2dm1A8 GLN 67 HB2 -0.00 0.05 -0.02 -0.04 2.15 2.14 2dm1A8 GLN 67 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 2dm1A8 GLN 67 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.33 2dm1A8 GLN 67 HG3 -0.00 0.07 0.07 -0.04 2.39 2.49 2dm1A8 GLN 67 HE21 -0.00 0.01 0.04 -0.04 6.97 6.97 2dm1A8 GLN 67 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 2dm1A8 SER 68 H -0.00 0.11 0.13 -0.55 8.46 8.15 2dm1A8 SER 68 HA -0.00 0.11 0.56 -0.75 4.49 4.41 2dm1A8 SER 68 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2dm1A8 SER 68 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 2dm1A8 GLY 69 H -0.00 0.18 0.16 -0.55 8.43 8.22 2dm1A8 GLY 69 HA2 -0.00 0.06 0.38 -0.51 4.01 3.94 2dm1A8 GLY 69 HA3 -0.00 0.12 0.33 -0.51 4.01 3.95 2dm1A8 PRO 70 HA -0.00 -0.03 0.50 -0.51 4.44 4.40 2dm1A8 PRO 70 HB2 -0.00 0.15 0.05 -0.04 2.28 2.44 2dm1A8 PRO 70 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 2dm1A8 PRO 70 HG2 -0.00 0.06 0.15 -0.04 2.03 2.20 2dm1A8 PRO 70 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2dm1A8 PRO 70 HD2 -0.00 0.13 0.18 -0.04 3.68 3.95 2dm1A8 PRO 70 HD3 -0.00 0.11 0.18 -0.04 3.65 3.90 2dm1A8 SER 71 H -0.00 0.08 0.30 -0.55 8.46 8.29 2dm1A8 SER 71 HA -0.00 0.16 0.63 -0.75 4.49 4.52 2dm1A8 SER 71 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 2dm1A8 SER 71 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2dm1A8 SER 72 H -0.00 -0.06 0.10 -0.55 8.46 7.96 2dm1A8 SER 72 HA -0.00 0.10 0.45 -0.75 4.49 4.29 2dm1A8 SER 72 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 2dm1A8 SER 72 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 2dm1A8 GLY 73 H -0.00 0.12 0.07 -0.55 8.43 8.07 2dm1A8 GLY 73 HA2 -0.00 0.01 0.15 -0.51 4.01 3.66 2dm1A8 GLY 73 HA3 -0.00 0.29 0.71 -0.51 4.01 4.50