============================================================================= 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 7.037 5.586 9.386 -99.200 -91.000 PHE 16 1.000 3.655 -5.137 7.731 -99.200 -91.000 TYR 35 0.840 -5.242 -3.913 -7.344 -99.200 -91.000 TRP 44 1.040 -4.950 -4.674 8.970 -99.200 -91.000 TRP6 44 1.020 -2.761 -5.413 8.496 -99.200 -91.000 TRP 45 1.040 -8.131 -0.104 3.258 -99.200 -91.000 TRP6 45 1.020 -7.140 2.033 3.387 -99.200 -91.000 TRP 55 1.040 -5.777 -9.904 3.511 -99.200 -91.000 TRP6 55 1.020 -7.696 -8.772 2.737 -99.200 -91.000 PHE 56 1.000 -2.069 -1.899 1.476 -99.200 -91.000 TYR 60 0.840 3.317 0.000 10.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm1A7 GLY 1 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.61 2dm1A7 GLY 1 HA3 -0.00 -0.10 0.18 -0.51 4.01 3.58 2dm1A7 SER 2 H -0.00 0.11 -0.02 -0.55 8.46 8.01 2dm1A7 SER 2 HA -0.00 0.24 0.92 -0.75 4.49 4.90 2dm1A7 SER 2 HB2 -0.00 0.04 -0.06 -0.04 3.95 3.89 2dm1A7 SER 2 HB3 -0.00 -0.05 0.14 -0.04 3.93 3.97 2dm1A7 SER 3 H -0.00 0.29 -0.01 -0.55 8.46 8.19 2dm1A7 SER 3 HA -0.00 0.13 0.91 -0.75 4.49 4.77 2dm1A7 SER 3 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 2dm1A7 SER 3 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 2dm1A7 GLY 4 H -0.00 0.06 0.08 -0.55 8.43 8.02 2dm1A7 GLY 4 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.83 2dm1A7 GLY 4 HA3 -0.00 0.22 0.76 -0.51 4.01 4.48 2dm1A7 SER 5 H -0.01 0.04 0.10 -0.55 8.46 8.04 2dm1A7 SER 5 HA -0.01 0.05 0.40 -0.75 4.49 4.18 2dm1A7 SER 5 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 2dm1A7 SER 5 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.86 2dm1A7 SER 6 H -0.01 0.11 0.17 -0.55 8.46 8.19 2dm1A7 SER 6 HA -0.01 0.11 0.35 -0.75 4.49 4.18 2dm1A7 SER 6 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.99 2dm1A7 SER 6 HB3 -0.02 0.03 -0.06 -0.04 3.93 3.84 2dm1A7 GLY 7 H -0.02 0.01 -0.17 -0.55 8.43 7.71 2dm1A7 GLY 7 HA2 -0.02 -0.02 0.18 -0.51 4.01 3.64 2dm1A7 GLY 7 HA3 -0.02 0.18 0.82 -0.51 4.01 4.47 2dm1A7 GLY 8 H -0.03 0.06 0.18 -0.55 8.43 8.09 2dm1A7 GLY 8 HA2 -0.07 0.06 0.27 -0.51 4.01 3.77 2dm1A7 GLY 8 HA3 -0.07 0.24 0.95 -0.51 4.01 4.62 2dm1A7 THR 9 H -0.03 0.09 0.26 -0.55 8.28 8.05 2dm1A7 THR 9 HA -0.05 0.08 1.08 -0.75 4.39 4.74 2dm1A7 THR 9 HB -0.06 0.20 0.15 -0.04 4.32 4.58 2dm1A7 THR 9 HG23 -0.07 0.02 -0.21 -0.04 1.22 0.92 2dm1A7 ALA 10 H 0.00 0.45 0.33 -0.55 8.40 8.64 2dm1A7 ALA 10 HA 0.05 0.29 1.10 -0.75 4.34 5.02 2dm1A7 ALA 10 HB3 0.20 -0.03 -0.17 -0.04 1.41 1.37 2dm1A7 VAL 11 H 0.03 0.51 0.33 -0.55 8.24 8.56 2dm1A7 VAL 11 HA -0.01 0.19 0.94 -0.75 4.13 4.50 2dm1A7 VAL 11 HB -0.02 -0.01 0.13 -0.04 2.12 2.18 2dm1A7 VAL 11 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 2dm1A7 VAL 11 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.76 2dm1A7 ALA 12 H -0.01 0.40 0.08 -0.55 8.40 8.31 2dm1A7 ALA 12 HA 0.04 0.09 0.48 -0.75 4.34 4.19 2dm1A7 ALA 12 HB3 0.04 -0.02 0.02 -0.04 1.41 1.41 2dm1A7 ARG 13 H -0.06 0.35 0.44 -0.55 8.46 8.63 2dm1A7 ARG 13 HA -0.22 0.06 0.53 -0.75 4.34 3.96 2dm1A7 ARG 13 HB2 -0.33 0.10 -0.00 -0.04 1.90 1.64 2dm1A7 ARG 13 HB3 -0.84 -0.02 0.00 -0.04 1.80 0.89 2dm1A7 ARG 13 HG2 -0.12 0.06 -0.03 -0.04 1.67 1.54 2dm1A7 ARG 13 HG3 -0.17 0.01 -0.06 -0.04 1.67 1.41 2dm1A7 ARG 13 HD2 -0.12 -0.02 -0.02 -0.04 3.22 3.02 2dm1A7 ARG 13 HD3 -0.25 -0.00 0.04 -0.04 3.22 2.96 2dm1A7 TYR 14 H 0.04 0.25 -0.04 -0.55 8.29 7.99 2dm1A7 TYR 14 HA 0.07 0.15 0.75 -0.75 4.56 4.78 2dm1A7 TYR 14 HB2 0.18 -0.01 -0.05 -0.04 3.06 3.15 2dm1A7 TYR 14 HB3 0.13 0.01 0.04 -0.04 2.98 3.12 2dm1A7 TYR 14 HD2 -0.06 -0.02 0.01 -0.04 7.15 7.04 2dm1A7 TYR 14 HE2 -0.06 0.00 -0.04 -0.04 6.85 6.71 2dm1A7 ASN 15 H 0.25 0.16 0.12 -0.55 8.53 8.51 2dm1A7 ASN 15 HA 0.15 0.12 0.66 -0.75 4.76 4.94 2dm1A7 ASN 15 HB2 0.08 0.07 0.05 -0.04 2.88 3.05 2dm1A7 ASN 15 HB3 0.09 -0.09 0.15 -0.04 2.79 2.91 2dm1A7 ASN 15 HD21 0.06 0.02 -0.04 -0.04 7.03 7.03 2dm1A7 ASN 15 HD22 0.07 0.01 0.04 -0.04 7.74 7.82 2dm1A7 PHE 16 H 0.22 0.74 0.40 -0.55 8.34 9.14 2dm1A7 PHE 16 HA 0.00 0.17 0.95 -0.75 4.62 4.98 2dm1A7 PHE 16 HB2 -0.18 0.02 -0.08 -0.04 3.15 2.87 2dm1A7 PHE 16 HB3 0.01 0.01 0.08 -0.04 3.06 3.11 2dm1A7 PHE 16 HD2 -0.15 0.01 -0.03 -0.04 7.28 7.06 2dm1A7 PHE 16 HE2 0.09 0.10 -0.04 -0.04 7.38 7.48 2dm1A7 PHE 16 HZ 0.24 -0.12 -0.01 -0.04 7.32 7.39 2dm1A7 ALA 17 H -0.77 0.20 0.12 -0.55 8.40 7.41 2dm1A7 ALA 17 HA -0.37 0.13 0.95 -0.75 4.34 4.29 2dm1A7 ALA 17 HB3 -0.21 0.03 -0.04 -0.04 1.41 1.14 2dm1A7 ALA 18 H -0.27 0.13 -0.06 -0.55 8.40 7.65 2dm1A7 ALA 18 HA 0.03 -0.01 0.25 -0.75 4.34 3.86 2dm1A7 ALA 18 HB3 0.10 0.06 -0.35 -0.04 1.41 1.18 2dm1A7 ARG 19 H 0.04 0.16 0.30 -0.55 8.46 8.41 2dm1A7 ARG 19 HA -0.03 0.06 0.31 -0.75 4.34 3.92 2dm1A7 ARG 19 HB2 0.08 -0.09 0.12 -0.04 1.90 1.97 2dm1A7 ARG 19 HB3 0.02 0.00 0.04 -0.04 1.80 1.83 2dm1A7 ARG 19 HG2 0.04 0.01 0.09 -0.04 1.67 1.76 2dm1A7 ARG 19 HG3 0.06 0.13 0.19 -0.04 1.67 2.01 2dm1A7 ARG 19 HD2 0.26 -0.02 0.07 -0.04 3.22 3.49 2dm1A7 ARG 19 HD3 0.08 -0.02 0.04 -0.04 3.22 3.29 2dm1A7 ASP 20 H 0.07 0.01 -0.35 -0.55 8.40 7.59 2dm1A7 ASP 20 HA 0.02 0.26 0.85 -0.75 4.63 5.01 2dm1A7 ASP 20 HB2 0.02 -0.05 -0.01 -0.04 2.71 2.63 2dm1A7 ASP 20 HB3 0.03 -0.11 0.05 -0.04 2.70 2.63 2dm1A7 MET 21 H 0.03 0.15 0.13 -0.55 8.47 8.24 2dm1A7 MET 21 HA 0.05 0.14 0.37 -0.75 4.52 4.32 2dm1A7 MET 21 HB2 0.04 -0.09 0.18 -0.04 2.15 2.23 2dm1A7 MET 21 HB3 0.04 0.07 0.01 -0.04 2.03 2.12 2dm1A7 MET 21 HG2 0.02 0.05 0.06 -0.04 2.63 2.72 2dm1A7 MET 21 HG3 0.02 -0.00 0.07 -0.04 2.56 2.61 2dm1A7 MET 21 HE3 0.02 0.01 0.02 -0.04 2.10 2.10 2dm1A7 ARG 22 H 0.08 -0.01 -0.12 -0.55 8.46 7.86 2dm1A7 ARG 22 HA 0.16 0.07 0.38 -0.75 4.34 4.19 2dm1A7 ARG 22 HB2 0.13 -0.08 0.03 -0.04 1.90 1.94 2dm1A7 ARG 22 HB3 0.37 -0.01 0.00 -0.04 1.80 2.13 2dm1A7 ARG 22 HG2 0.09 -0.05 0.08 -0.04 1.67 1.74 2dm1A7 ARG 22 HG3 0.08 0.01 0.03 -0.04 1.67 1.75 2dm1A7 ARG 22 HD2 0.28 -0.00 0.04 -0.04 3.22 3.50 2dm1A7 ARG 22 HD3 0.14 0.04 0.04 -0.04 3.22 3.40 2dm1A7 GLU 23 H 0.16 0.00 -0.50 -0.55 8.60 7.71 2dm1A7 GLU 23 HA 0.41 0.03 0.59 -0.75 4.29 4.58 2dm1A7 GLU 23 HB2 0.22 0.05 0.03 -0.04 2.09 2.35 2dm1A7 GLU 23 HB3 0.49 0.02 0.12 -0.04 1.99 2.58 2dm1A7 GLU 23 HG2 0.24 -0.06 0.06 -0.04 2.34 2.54 2dm1A7 GLU 23 HG3 0.13 0.08 0.06 -0.04 2.34 2.57 2dm1A7 LEU 24 H 0.48 0.48 0.04 -0.55 8.37 8.82 2dm1A7 LEU 24 HA 0.16 0.23 0.80 -0.75 4.35 4.79 2dm1A7 LEU 24 HB2 0.16 -0.03 -0.41 -0.04 1.64 1.31 2dm1A7 LEU 24 HB3 0.33 -0.05 -0.42 -0.04 1.64 1.46 2dm1A7 LEU 24 HG 0.09 0.20 -0.45 -0.04 1.64 1.43 2dm1A7 LEU 24 HD13 0.04 0.03 -0.25 -0.04 0.93 0.71 2dm1A7 LEU 24 HD23 -0.07 0.01 -0.22 -0.04 0.89 0.57 2dm1A7 SER 25 H 0.10 0.18 0.05 -0.55 8.46 8.25 2dm1A7 SER 25 HA 0.09 -0.03 0.46 -0.75 4.49 4.26 2dm1A7 SER 25 HB2 0.00 -0.01 0.10 -0.04 3.95 3.99 2dm1A7 SER 25 HB3 0.03 0.04 0.03 -0.04 3.93 3.99 2dm1A7 LEU 26 H 0.17 0.57 0.25 -0.55 8.37 8.82 2dm1A7 LEU 26 HA 0.08 0.14 0.84 -0.75 4.35 4.65 2dm1A7 LEU 26 HB2 0.30 -0.07 0.11 -0.04 1.64 1.94 2dm1A7 LEU 26 HB3 0.12 0.01 -0.01 -0.04 1.64 1.72 2dm1A7 LEU 26 HG 0.32 0.10 -0.43 -0.04 1.64 1.58 2dm1A7 LEU 26 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.88 2dm1A7 LEU 26 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.63 2dm1A7 ARG 27 H 0.04 0.20 0.12 -0.55 8.46 8.26 2dm1A7 ARG 27 HA 0.07 0.12 0.97 -0.75 4.34 4.74 2dm1A7 ARG 27 HB2 0.03 0.01 -0.11 -0.04 1.90 1.78 2dm1A7 ARG 27 HB3 0.02 0.01 -0.06 -0.04 1.80 1.73 2dm1A7 ARG 27 HG2 0.02 0.13 -0.16 -0.04 1.67 1.62 2dm1A7 ARG 27 HG3 0.03 -0.06 0.05 -0.04 1.67 1.66 2dm1A7 ARG 27 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 2dm1A7 ARG 27 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 2dm1A7 GLU 28 H 0.06 0.10 -0.02 -0.55 8.60 8.19 2dm1A7 GLU 28 HA 0.02 0.19 0.16 -0.75 4.29 3.90 2dm1A7 GLU 28 HB2 0.04 -0.04 0.11 -0.04 2.09 2.15 2dm1A7 GLU 28 HB3 0.01 0.07 -0.04 -0.04 1.99 2.00 2dm1A7 GLU 28 HG2 0.03 0.21 -0.16 -0.04 2.34 2.39 2dm1A7 GLU 28 HG3 0.09 -0.16 -0.24 -0.04 2.34 2.00 2dm1A7 GLY 29 H -0.01 0.38 0.33 -0.55 8.43 8.59 2dm1A7 GLY 29 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 2dm1A7 GLY 29 HA3 -0.01 0.17 0.83 -0.51 4.01 4.50 2dm1A7 ASP 30 H -0.00 0.36 0.24 -0.55 8.40 8.45 2dm1A7 ASP 30 HA -0.02 0.10 0.76 -0.75 4.63 4.72 2dm1A7 ASP 30 HB2 0.00 -0.00 0.29 -0.04 2.71 2.96 2dm1A7 ASP 30 HB3 -0.03 0.03 0.00 -0.04 2.70 2.66 2dm1A7 VAL 31 H -0.03 0.21 0.23 -0.55 8.24 8.09 2dm1A7 VAL 31 HA -0.05 0.17 0.70 -0.75 4.13 4.20 2dm1A7 VAL 31 HB -0.04 -0.05 0.21 -0.04 2.12 2.20 2dm1A7 VAL 31 HG13 -0.05 0.02 -0.07 -0.04 0.97 0.83 2dm1A7 VAL 31 HG23 -0.03 0.03 0.04 -0.04 0.95 0.94 2dm1A7 VAL 32 H -0.10 0.51 0.37 -0.55 8.24 8.47 2dm1A7 VAL 32 HA -0.20 0.32 0.91 -0.75 4.13 4.41 2dm1A7 VAL 32 HB -0.38 -0.07 -0.02 -0.04 2.12 1.62 2dm1A7 VAL 32 HG13 -0.85 -0.00 -0.15 -0.04 0.97 -0.07 2dm1A7 VAL 32 HG23 -0.30 0.01 -0.28 -0.04 0.95 0.34 2dm1A7 ARG 33 H -0.28 0.18 0.27 -0.55 8.46 8.08 2dm1A7 ARG 33 HA -0.19 0.19 0.98 -0.75 4.34 4.56 2dm1A7 ARG 33 HB2 -0.22 0.02 0.04 -0.04 1.90 1.70 2dm1A7 ARG 33 HB3 -0.66 -0.05 0.23 -0.04 1.80 1.28 2dm1A7 ARG 33 HG2 -0.64 0.01 -0.20 -0.04 1.67 0.79 2dm1A7 ARG 33 HG3 -0.21 0.12 -0.08 -0.04 1.67 1.45 2dm1A7 ARG 33 HD2 -0.07 -0.03 -0.05 -0.04 3.22 3.03 2dm1A7 ARG 33 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.15 2dm1A7 ILE 34 H -0.11 0.31 0.21 -0.55 8.25 8.11 2dm1A7 ILE 34 HA 0.10 -0.07 0.27 -0.75 4.18 3.73 2dm1A7 ILE 34 HB -0.16 0.17 0.13 -0.04 1.89 1.99 2dm1A7 ILE 34 HG12 0.39 -0.04 -0.14 -0.04 1.49 1.66 2dm1A7 ILE 34 HG13 0.11 -0.07 -0.05 -0.04 1.21 1.16 2dm1A7 ILE 34 HG23 -0.42 -0.00 -0.27 -0.04 0.93 0.20 2dm1A7 ILE 34 HD13 -0.26 0.00 -0.18 -0.04 0.88 0.41 2dm1A7 TYR 35 H 0.03 0.43 0.51 -0.55 8.29 8.71 2dm1A7 TYR 35 HA -0.02 0.10 0.67 -0.75 4.56 4.56 2dm1A7 TYR 35 HB2 0.00 0.19 0.31 -0.04 3.06 3.52 2dm1A7 TYR 35 HB3 -0.01 -0.07 0.04 -0.04 2.98 2.90 2dm1A7 TYR 35 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.08 2dm1A7 TYR 35 HE2 -0.02 -0.03 -0.08 -0.04 6.85 6.67 2dm1A7 SER 36 H 0.17 0.37 0.27 -0.55 8.46 8.73 2dm1A7 SER 36 HA 0.07 0.17 0.97 -0.75 4.49 4.95 2dm1A7 SER 36 HB2 0.13 -0.03 0.12 -0.04 3.95 4.13 2dm1A7 SER 36 HB3 0.21 0.06 -0.12 -0.04 3.93 4.04 2dm1A7 ARG 37 H 0.01 0.14 0.10 -0.55 8.46 8.15 2dm1A7 ARG 37 HA -0.38 0.16 0.74 -0.75 4.34 4.11 2dm1A7 ARG 37 HB2 -0.11 -0.04 0.12 -0.04 1.90 1.83 2dm1A7 ARG 37 HB3 -0.14 0.03 -0.06 -0.04 1.80 1.59 2dm1A7 ARG 37 HG2 -1.16 0.01 -0.10 -0.04 1.67 0.38 2dm1A7 ARG 37 HG3 -0.37 0.04 -0.19 -0.04 1.67 1.11 2dm1A7 ARG 37 HD2 -0.19 -0.01 -0.03 -0.04 3.22 2.94 2dm1A7 ARG 37 HD3 -0.43 -0.00 -0.05 -0.04 3.22 2.70 2dm1A7 ILE 38 H 0.09 0.02 0.09 -0.55 8.25 7.90 2dm1A7 ILE 38 HA 0.17 0.10 0.54 -0.75 4.18 4.23 2dm1A7 ILE 38 HB 0.09 -0.02 0.18 -0.04 1.89 2.10 2dm1A7 ILE 38 HG12 0.08 0.05 0.01 -0.04 1.49 1.58 2dm1A7 ILE 38 HG13 0.06 -0.09 0.06 -0.04 1.21 1.20 2dm1A7 ILE 38 HG23 0.08 0.01 -0.05 -0.04 0.93 0.92 2dm1A7 ILE 38 HD13 0.04 0.01 0.03 -0.04 0.88 0.92 2dm1A7 GLY 39 H 0.18 0.27 0.18 -0.55 8.43 8.53 2dm1A7 GLY 39 HA2 0.07 0.03 0.27 -0.51 4.01 3.88 2dm1A7 GLY 39 HA3 0.24 0.04 0.45 -0.51 4.01 4.23 2dm1A7 GLY 40 H -0.50 0.11 0.01 -0.55 8.43 7.50 2dm1A7 GLY 40 HA2 -0.97 0.04 0.25 -0.51 4.01 2.82 2dm1A7 GLY 40 HA3 -0.22 0.02 0.21 -0.51 4.01 3.51 2dm1A7 ASP 41 H -0.29 0.07 0.09 -0.55 8.40 7.72 2dm1A7 ASP 41 HA -0.17 0.16 0.56 -0.75 4.63 4.43 2dm1A7 ASP 41 HB2 -0.40 -0.04 0.12 -0.04 2.71 2.36 2dm1A7 ASP 41 HB3 -0.07 -0.02 0.21 -0.04 2.70 2.78 2dm1A7 GLN 42 H -0.04 0.71 -0.20 -0.55 8.47 8.40 2dm1A7 GLN 42 HA 0.03 0.06 0.33 -0.75 4.36 4.03 2dm1A7 GLN 42 HB2 -0.01 -0.04 -0.07 -0.04 2.15 1.99 2dm1A7 GLN 42 HB3 0.00 0.12 0.13 -0.04 2.02 2.23 2dm1A7 GLN 42 HG2 0.02 0.00 0.15 -0.04 2.40 2.53 2dm1A7 GLN 42 HG3 0.02 -0.01 0.07 -0.04 2.39 2.44 2dm1A7 GLN 42 HE21 0.01 0.01 0.07 -0.04 6.97 7.01 2dm1A7 GLN 42 HE22 0.00 -0.02 0.02 -0.04 7.69 7.66 2dm1A7 GLY 43 H 0.07 0.24 -0.27 -0.55 8.43 7.91 2dm1A7 GLY 43 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 2dm1A7 GLY 43 HA3 -0.08 0.06 0.38 -0.51 4.01 3.86 2dm1A7 TRP 44 H 0.29 0.03 -0.09 -0.55 7.97 7.65 2dm1A7 TRP 44 HA -0.50 -0.01 0.34 -0.75 4.62 3.69 2dm1A7 TRP 44 HB2 -0.18 -0.27 0.07 -0.04 3.23 2.80 2dm1A7 TRP 44 HB3 -0.01 0.13 -0.03 -0.04 3.23 3.28 2dm1A7 TRP 44 HD1 -0.19 0.05 0.01 -0.04 7.22 7.05 2dm1A7 TRP 44 HE1 -0.13 0.06 0.00 -0.04 10.20 10.10 2dm1A7 TRP 44 HE3 0.08 0.02 -0.55 -0.04 7.59 7.11 2dm1A7 TRP 44 HZ2 -0.11 0.03 -0.00 -0.04 7.44 7.32 2dm1A7 TRP 44 HZ3 0.05 0.23 -0.07 -0.04 7.13 7.30 2dm1A7 TRP 44 HH2 -0.12 0.01 0.00 -0.04 7.19 7.04 2dm1A7 TRP 45 H -0.17 0.36 0.26 -0.55 7.97 7.87 2dm1A7 TRP 45 HA 0.24 0.31 0.85 -0.75 4.62 5.26 2dm1A7 TRP 45 HB2 -0.59 -0.07 -0.03 -0.04 3.23 2.50 2dm1A7 TRP 45 HB3 0.02 0.01 0.09 -0.04 3.23 3.31 2dm1A7 TRP 45 HD1 0.09 0.32 0.08 -0.04 7.22 7.67 2dm1A7 TRP 45 HE1 0.01 -0.07 -0.01 -0.04 10.20 10.10 2dm1A7 TRP 45 HE3 -0.14 -0.05 -0.13 -0.04 7.59 7.22 2dm1A7 TRP 45 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.33 2dm1A7 TRP 45 HZ3 -0.02 -0.02 -0.08 -0.04 7.13 6.97 2dm1A7 TRP 45 HH2 -0.03 0.01 -0.04 -0.04 7.19 7.09 2dm1A7 LYS 46 H 0.39 0.52 0.23 -0.55 8.42 9.00 2dm1A7 LYS 46 HA 0.26 0.32 1.11 -0.75 4.32 5.26 2dm1A7 LYS 46 HB2 -0.60 -0.05 -0.11 -0.04 1.87 1.07 2dm1A7 LYS 46 HB3 -0.06 -0.09 0.19 -0.04 1.79 1.79 2dm1A7 LYS 46 HG2 -0.19 0.07 -0.05 -0.04 1.46 1.25 2dm1A7 LYS 46 HG3 -0.71 0.05 -0.18 -0.04 1.46 0.58 2dm1A7 LYS 46 HD2 -1.56 -0.04 -0.09 -0.04 1.69 -0.04 2dm1A7 LYS 46 HD3 -0.42 -0.03 -0.04 -0.04 1.68 1.15 2dm1A7 LYS 46 HE2 -0.21 0.03 -0.07 -0.04 2.99 2.69 2dm1A7 LYS 46 HE3 -0.44 0.03 -0.11 -0.04 2.99 2.43 2dm1A7 GLY 47 H 0.40 0.27 0.17 -0.55 8.43 8.72 2dm1A7 GLY 47 HA2 -0.09 0.33 1.09 -0.51 4.01 4.83 2dm1A7 GLY 47 HA3 -0.13 -0.11 0.21 -0.51 4.01 3.48 2dm1A7 GLU 48 H -0.26 -0.05 0.26 -0.55 8.60 8.00 2dm1A7 GLU 48 HA -0.02 0.41 0.84 -0.75 4.29 4.77 2dm1A7 GLU 48 HB2 0.26 0.12 -0.08 -0.04 2.09 2.35 2dm1A7 GLU 48 HB3 0.11 -0.04 0.06 -0.04 1.99 2.08 2dm1A7 GLU 48 HG2 0.03 -0.09 -0.29 -0.04 2.34 1.95 2dm1A7 GLU 48 HG3 0.05 0.03 -0.14 -0.04 2.34 2.25 2dm1A7 THR 49 H -0.04 0.68 0.34 -0.55 8.28 8.71 2dm1A7 THR 49 HA -0.05 0.10 0.71 -0.75 4.39 4.40 2dm1A7 THR 49 HB -0.14 0.02 -0.25 -0.04 4.32 3.92 2dm1A7 THR 49 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.94 2dm1A7 ASN 50 H -0.02 0.21 0.18 -0.55 8.53 8.36 2dm1A7 ASN 50 HA -0.01 0.05 0.35 -0.75 4.76 4.39 2dm1A7 ASN 50 HB2 -0.01 0.12 -0.34 -0.04 2.88 2.61 2dm1A7 ASN 50 HB3 -0.00 0.03 0.21 -0.04 2.79 2.99 2dm1A7 ASN 50 HD21 -0.02 -0.11 -0.06 -0.04 7.03 6.79 2dm1A7 ASN 50 HD22 -0.01 0.05 0.01 -0.04 7.74 7.74 2dm1A7 GLY 51 H -0.00 -0.01 -0.37 -0.55 8.43 7.50 2dm1A7 GLY 51 HA2 0.01 -0.01 0.22 -0.51 4.01 3.71 2dm1A7 GLY 51 HA3 0.00 0.10 0.44 -0.51 4.01 4.04 2dm1A7 ARG 52 H -0.00 0.11 -0.21 -0.55 8.46 7.81 2dm1A7 ARG 52 HA 0.01 0.17 0.90 -0.75 4.34 4.66 2dm1A7 ARG 52 HB2 0.01 0.07 0.07 -0.04 1.90 2.01 2dm1A7 ARG 52 HB3 0.02 -0.02 0.02 -0.04 1.80 1.79 2dm1A7 ARG 52 HG2 0.00 0.12 -0.60 -0.04 1.67 1.15 2dm1A7 ARG 52 HG3 0.01 -0.07 -0.07 -0.04 1.67 1.50 2dm1A7 ARG 52 HD2 0.01 -0.07 0.02 -0.04 3.22 3.14 2dm1A7 ARG 52 HD3 0.01 0.07 0.12 -0.04 3.22 3.37 2dm1A7 ILE 53 H 0.01 0.25 0.17 -0.55 8.25 8.13 2dm1A7 ILE 53 HA 0.01 0.23 1.07 -0.75 4.18 4.74 2dm1A7 ILE 53 HB -0.01 -0.03 0.10 -0.04 1.89 1.91 2dm1A7 ILE 53 HG12 0.05 0.01 -0.04 -0.04 1.49 1.47 2dm1A7 ILE 53 HG13 0.06 0.06 -0.05 -0.04 1.21 1.24 2dm1A7 ILE 53 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.82 2dm1A7 ILE 53 HD13 0.02 -0.05 -0.25 -0.04 0.88 0.56 2dm1A7 GLY 54 H 0.01 0.28 0.20 -0.55 8.43 8.37 2dm1A7 GLY 54 HA2 -0.22 0.07 0.39 -0.51 4.01 3.73 2dm1A7 GLY 54 HA3 0.05 0.26 0.18 -0.51 4.01 3.99 2dm1A7 TRP 55 H 0.21 0.63 0.29 -0.55 7.97 8.55 2dm1A7 TRP 55 HA 0.34 0.31 0.84 -0.75 4.62 5.36 2dm1A7 TRP 55 HB2 0.09 -0.08 0.08 -0.04 3.23 3.28 2dm1A7 TRP 55 HB3 0.25 -0.05 -0.01 -0.04 3.23 3.38 2dm1A7 TRP 55 HD1 0.02 -0.01 -0.13 -0.04 7.22 7.07 2dm1A7 TRP 55 HE1 0.03 0.01 -0.02 -0.04 10.20 10.17 2dm1A7 TRP 55 HE3 0.22 0.14 -0.37 -0.04 7.59 7.55 2dm1A7 TRP 55 HZ2 0.05 0.03 -0.04 -0.04 7.44 7.45 2dm1A7 TRP 55 HZ3 0.18 0.09 -0.28 -0.04 7.13 7.08 2dm1A7 TRP 55 HH2 0.09 0.06 -0.05 -0.04 7.19 7.25 2dm1A7 PHE 56 H 0.52 0.60 0.36 -0.55 8.34 9.27 2dm1A7 PHE 56 HA 0.25 0.18 0.96 -0.75 4.62 5.27 2dm1A7 PHE 56 HB2 0.00 0.06 -0.04 -0.04 3.15 3.13 2dm1A7 PHE 56 HB3 0.16 -0.01 -0.19 -0.04 3.06 2.98 2dm1A7 PHE 56 HD2 0.07 0.14 -0.09 -0.04 7.28 7.35 2dm1A7 PHE 56 HE2 0.15 -0.05 -0.33 -0.04 7.38 7.11 2dm1A7 PHE 56 HZ 0.22 -0.00 -0.25 -0.04 7.32 7.24 2dm1A7 PRO 57 HA -1.80 0.04 0.47 -0.51 4.44 2.64 2dm1A7 PRO 57 HB2 -0.55 -0.23 0.03 -0.04 2.28 1.49 2dm1A7 PRO 57 HB3 -1.40 0.09 0.11 -0.04 2.02 0.79 2dm1A7 PRO 57 HG2 -0.54 0.01 0.03 -0.04 2.03 1.48 2dm1A7 PRO 57 HG3 -1.41 0.09 0.05 -0.04 2.03 0.72 2dm1A7 PRO 57 HD2 -0.34 0.18 0.17 -0.04 3.68 3.65 2dm1A7 PRO 57 HD3 -0.79 0.17 0.17 -0.04 3.65 3.16 2dm1A7 SER 58 H -0.93 0.16 0.15 -0.55 8.46 7.29 2dm1A7 SER 58 HA -0.32 0.18 0.61 -0.75 4.49 4.21 2dm1A7 SER 58 HB2 -0.99 0.05 0.05 -0.04 3.95 3.01 2dm1A7 SER 58 HB3 -2.01 0.08 -0.01 -0.04 3.93 1.94 2dm1A7 THR 59 H -0.38 -0.07 -0.06 -0.55 8.28 7.22 2dm1A7 THR 59 HA -0.13 0.25 0.64 -0.75 4.39 4.39 2dm1A7 THR 59 HB -0.15 0.08 0.01 -0.04 4.32 4.22 2dm1A7 THR 59 HG23 -0.20 0.02 -0.01 -0.04 1.22 0.98 2dm1A7 TYR 60 H 0.06 -0.03 -0.16 -0.55 8.29 7.61 2dm1A7 TYR 60 HA 0.10 0.13 0.37 -0.75 4.56 4.41 2dm1A7 TYR 60 HB2 -0.21 -0.01 -0.03 -0.04 3.06 2.78 2dm1A7 TYR 60 HB3 0.04 0.03 0.00 -0.04 2.98 3.02 2dm1A7 TYR 60 HD2 -0.05 -0.07 -0.08 -0.04 7.15 6.91 2dm1A7 TYR 60 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2dm1A7 VAL 61 H 0.02 0.03 -1.09 -0.55 8.24 6.65 2dm1A7 VAL 61 HA 0.05 0.04 0.86 -0.75 4.13 4.33 2dm1A7 VAL 61 HB 0.14 -0.12 -0.20 -0.04 2.12 1.89 2dm1A7 VAL 61 HG13 0.18 -0.02 -0.29 -0.04 0.97 0.79 2dm1A7 VAL 61 HG23 0.19 0.01 -0.18 -0.04 0.95 0.92 2dm1A7 GLU 62 H 0.03 0.37 0.20 -0.55 8.60 8.66 2dm1A7 GLU 62 HA 0.02 0.24 0.98 -0.75 4.29 4.77 2dm1A7 GLU 62 HB2 -0.04 0.05 -0.01 -0.04 2.09 2.04 2dm1A7 GLU 62 HB3 -0.02 -0.06 0.21 -0.04 1.99 2.09 2dm1A7 GLU 62 HG2 -0.00 0.05 -0.06 -0.04 2.34 2.30 2dm1A7 GLU 62 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.23 2dm1A7 GLU 63 H 0.07 0.25 0.09 -0.55 8.60 8.46 2dm1A7 GLU 63 HA 0.09 0.06 0.64 -0.75 4.29 4.32 2dm1A7 GLU 63 HB2 0.11 -0.02 0.19 -0.04 2.09 2.34 2dm1A7 GLU 63 HB3 0.07 0.12 0.08 -0.04 1.99 2.22 2dm1A7 GLU 63 HG2 0.19 -0.01 -0.10 -0.04 2.34 2.38 2dm1A7 GLU 63 HG3 0.36 0.01 -0.05 -0.04 2.34 2.62 2dm1A7 GLU 64 H 0.02 0.28 0.39 -0.55 8.60 8.75 2dm1A7 GLU 64 HA 0.00 -0.04 0.34 -0.75 4.29 3.83 2dm1A7 GLU 64 HB2 -0.00 0.05 0.18 -0.04 2.09 2.28 2dm1A7 GLU 64 HB3 -0.01 0.02 0.09 -0.04 1.99 2.06 2dm1A7 GLU 64 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 2dm1A7 GLU 64 HG3 -0.00 0.04 0.08 -0.04 2.34 2.41 2dm1A7 GLY 65 H -0.00 0.09 0.16 -0.55 8.43 8.13 2dm1A7 GLY 65 HA2 -0.00 0.10 0.46 -0.51 4.01 4.05 2dm1A7 GLY 65 HA3 0.00 0.06 0.40 -0.51 4.01 3.96 2dm1A7 ILE 66 H 0.00 0.04 0.15 -0.55 8.25 7.90 2dm1A7 ILE 66 HA -0.00 0.12 0.46 -0.75 4.18 4.00 2dm1A7 ILE 66 HB -0.00 0.01 0.08 -0.04 1.89 1.94 2dm1A7 ILE 66 HG12 -0.00 -0.03 0.06 -0.04 1.49 1.48 2dm1A7 ILE 66 HG13 -0.00 -0.00 -0.22 -0.04 1.21 0.95 2dm1A7 ILE 66 HG23 0.00 0.02 0.04 -0.04 0.93 0.94 2dm1A7 ILE 66 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 2dm1A7 GLN 67 H -0.00 0.20 0.16 -0.55 8.47 8.28 2dm1A7 GLN 67 HA -0.00 0.08 0.74 -0.75 4.36 4.42 2dm1A7 GLN 67 HB2 -0.00 0.02 0.04 -0.04 2.15 2.17 2dm1A7 GLN 67 HB3 -0.00 0.11 -0.18 -0.04 2.02 1.91 2dm1A7 GLN 67 HG2 -0.00 -0.09 0.03 -0.04 2.40 2.30 2dm1A7 GLN 67 HG3 -0.00 0.09 -0.22 -0.04 2.39 2.21 2dm1A7 GLN 67 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.86 2dm1A7 GLN 67 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 2dm1A7 SER 68 H -0.00 0.11 0.11 -0.55 8.46 8.13 2dm1A7 SER 68 HA -0.00 0.05 0.48 -0.75 4.49 4.26 2dm1A7 SER 68 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 2dm1A7 SER 68 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.98 2dm1A7 GLY 69 H -0.00 0.07 0.15 -0.55 8.43 8.11 2dm1A7 GLY 69 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 2dm1A7 GLY 69 HA3 -0.00 0.09 0.63 -0.51 4.01 4.22 2dm1A7 PRO 70 HA -0.00 0.15 0.42 -0.51 4.44 4.49 2dm1A7 PRO 70 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.26 2dm1A7 PRO 70 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2dm1A7 PRO 70 HG2 -0.00 0.00 0.13 -0.04 2.03 2.12 2dm1A7 PRO 70 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 2dm1A7 PRO 70 HD2 -0.00 0.13 0.25 -0.04 3.68 4.01 2dm1A7 PRO 70 HD3 -0.00 0.04 0.22 -0.04 3.65 3.87 2dm1A7 SER 71 H -0.00 0.14 -0.05 -0.55 8.46 8.00 2dm1A7 SER 71 HA -0.00 0.18 0.92 -0.75 4.49 4.84 2dm1A7 SER 71 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.87 2dm1A7 SER 71 HB3 -0.00 0.03 0.01 -0.04 3.93 3.93 2dm1A7 SER 72 H -0.00 0.18 0.08 -0.55 8.46 8.18 2dm1A7 SER 72 HA -0.00 0.02 0.28 -0.75 4.49 4.04 2dm1A7 SER 72 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 2dm1A7 SER 72 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.83 2dm1A7 GLY 73 H -0.00 0.06 -0.79 -0.55 8.43 7.16 2dm1A7 GLY 73 HA2 -0.00 0.07 0.16 -0.51 4.01 3.73 2dm1A7 GLY 73 HA3 -0.00 0.16 0.11 -0.51 4.01 3.77