============================================================================= 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 6.725 5.678 9.174 -99.200 -91.000 PHE 16 1.000 3.741 -5.456 7.909 -99.200 -91.000 TYR 35 0.840 -5.155 -3.844 -7.161 -99.200 -91.000 TRP 44 1.040 -5.173 -4.320 9.105 -99.200 -91.000 TRP6 44 1.020 -3.011 -5.193 8.745 -99.200 -91.000 TRP 45 1.040 -7.960 0.401 3.056 -99.200 -91.000 TRP6 45 1.020 -6.843 2.479 3.084 -99.200 -91.000 TRP 55 1.040 -5.712 -9.872 3.267 -99.200 -91.000 TRP6 55 1.020 -7.658 -8.726 2.586 -99.200 -91.000 PHE 56 1.000 -1.673 -2.122 1.645 -99.200 -91.000 TYR 60 0.840 3.465 -0.008 10.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm1A20 GLY 1 HA2 0.00 -0.00 0.15 -0.51 4.01 3.65 2dm1A20 GLY 1 HA3 0.00 -0.15 0.22 -0.51 4.01 3.57 2dm1A20 SER 2 H 0.00 -0.03 0.11 -0.55 8.46 8.00 2dm1A20 SER 2 HA 0.00 0.28 0.93 -0.75 4.49 4.95 2dm1A20 SER 2 HB2 0.01 -0.09 0.12 -0.04 3.95 3.94 2dm1A20 SER 2 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 2dm1A20 SER 3 H 0.00 -0.02 0.15 -0.55 8.46 8.04 2dm1A20 SER 3 HA 0.00 0.00 0.35 -0.75 4.49 4.09 2dm1A20 SER 3 HB2 0.00 0.08 -0.33 -0.04 3.95 3.66 2dm1A20 SER 3 HB3 -0.00 0.03 0.23 -0.04 3.93 4.15 2dm1A20 GLY 4 H 0.01 -0.11 -0.40 -0.55 8.43 7.38 2dm1A20 GLY 4 HA2 0.00 0.20 0.46 -0.51 4.01 4.17 2dm1A20 GLY 4 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 2dm1A20 SER 5 H 0.01 0.13 0.05 -0.55 8.46 8.10 2dm1A20 SER 5 HA 0.00 0.14 0.53 -0.75 4.49 4.41 2dm1A20 SER 5 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 2dm1A20 SER 5 HB3 0.00 0.03 0.05 -0.04 3.93 3.98 2dm1A20 SER 6 H 0.00 0.38 0.12 -0.55 8.46 8.41 2dm1A20 SER 6 HA -0.00 -0.01 0.33 -0.75 4.49 4.05 2dm1A20 SER 6 HB2 -0.01 0.01 0.15 -0.04 3.95 4.07 2dm1A20 SER 6 HB3 -0.01 0.01 -0.04 -0.04 3.93 3.86 2dm1A20 GLY 7 H -0.01 0.24 0.22 -0.55 8.43 8.33 2dm1A20 GLY 7 HA2 -0.02 0.07 0.64 -0.51 4.01 4.19 2dm1A20 GLY 7 HA3 -0.01 0.06 0.25 -0.51 4.01 3.80 2dm1A20 GLY 8 H -0.04 0.12 0.14 -0.55 8.43 8.10 2dm1A20 GLY 8 HA2 -0.08 0.01 0.37 -0.51 4.01 3.80 2dm1A20 GLY 8 HA3 -0.09 0.09 0.40 -0.51 4.01 3.90 2dm1A20 THR 9 H -0.04 0.20 -0.00 -0.55 8.28 7.89 2dm1A20 THR 9 HA -0.05 0.09 1.16 -0.75 4.39 4.84 2dm1A20 THR 9 HB -0.04 0.07 -0.03 -0.04 4.32 4.27 2dm1A20 THR 9 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 2dm1A20 ALA 10 H -0.01 0.76 0.38 -0.55 8.40 8.98 2dm1A20 ALA 10 HA 0.02 0.18 1.08 -0.75 4.34 4.86 2dm1A20 ALA 10 HB3 0.13 -0.04 -0.25 -0.04 1.41 1.21 2dm1A20 VAL 11 H -0.01 0.49 0.33 -0.55 8.24 8.50 2dm1A20 VAL 11 HA -0.06 0.29 1.03 -0.75 4.13 4.63 2dm1A20 VAL 11 HB -0.04 0.03 -0.07 -0.04 2.12 2.00 2dm1A20 VAL 11 HG13 -0.04 0.03 0.03 -0.04 0.97 0.94 2dm1A20 VAL 11 HG23 -0.05 0.05 -0.15 -0.04 0.95 0.76 2dm1A20 ALA 12 H -0.07 0.59 0.09 -0.55 8.40 8.46 2dm1A20 ALA 12 HA -0.04 0.08 0.50 -0.75 4.34 4.13 2dm1A20 ALA 12 HB3 -0.02 0.07 -0.08 -0.04 1.41 1.34 2dm1A20 ARG 13 H -0.12 0.58 0.48 -0.55 8.46 8.84 2dm1A20 ARG 13 HA -0.29 0.07 0.59 -0.75 4.34 3.95 2dm1A20 ARG 13 HB2 -0.44 0.13 -0.04 -0.04 1.90 1.50 2dm1A20 ARG 13 HB3 -0.95 -0.03 0.06 -0.04 1.80 0.83 2dm1A20 ARG 13 HG2 -0.16 0.02 -0.12 -0.04 1.67 1.37 2dm1A20 ARG 13 HG3 -0.17 0.01 -0.13 -0.04 1.67 1.33 2dm1A20 ARG 13 HD2 -0.27 -0.00 0.01 -0.04 3.22 2.91 2dm1A20 ARG 13 HD3 -0.17 -0.01 -0.05 -0.04 3.22 2.95 2dm1A20 TYR 14 H -0.03 0.22 -0.15 -0.55 8.29 7.77 2dm1A20 TYR 14 HA 0.02 0.07 0.60 -0.75 4.56 4.50 2dm1A20 TYR 14 HB2 -0.09 -0.01 -0.04 -0.04 3.06 2.88 2dm1A20 TYR 14 HB3 -0.02 0.01 0.06 -0.04 2.98 2.99 2dm1A20 TYR 14 HD2 -0.18 -0.04 0.05 -0.04 7.15 6.94 2dm1A20 TYR 14 HE2 -0.10 -0.01 -0.01 -0.04 6.85 6.68 2dm1A20 ASN 15 H 0.20 0.12 0.12 -0.55 8.53 8.42 2dm1A20 ASN 15 HA 0.15 0.20 0.55 -0.75 4.76 4.91 2dm1A20 ASN 15 HB2 0.10 0.04 0.01 -0.04 2.88 3.00 2dm1A20 ASN 15 HB3 0.09 -0.08 0.16 -0.04 2.79 2.92 2dm1A20 ASN 15 HD21 0.07 0.00 0.05 -0.04 7.03 7.11 2dm1A20 ASN 15 HD22 0.07 0.02 0.05 -0.04 7.74 7.85 2dm1A20 PHE 16 H 0.18 0.74 0.42 -0.55 8.34 9.13 2dm1A20 PHE 16 HA 0.07 0.15 0.87 -0.75 4.62 4.96 2dm1A20 PHE 16 HB2 -0.12 0.10 -0.07 -0.04 3.15 3.01 2dm1A20 PHE 16 HB3 0.00 -0.06 0.16 -0.04 3.06 3.13 2dm1A20 PHE 16 HD2 -0.03 0.01 0.03 -0.04 7.28 7.25 2dm1A20 PHE 16 HE2 0.12 0.08 -0.06 -0.04 7.38 7.47 2dm1A20 PHE 16 HZ 0.17 -0.11 -0.05 -0.04 7.32 7.28 2dm1A20 ALA 17 H 0.17 0.21 0.06 -0.55 8.40 8.30 2dm1A20 ALA 17 HA -0.28 0.13 0.85 -0.75 4.34 4.29 2dm1A20 ALA 17 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2dm1A20 ALA 18 H -0.58 0.15 0.02 -0.55 8.40 7.44 2dm1A20 ALA 18 HA -0.53 -0.05 0.21 -0.75 4.34 3.21 2dm1A20 ALA 18 HB3 -0.12 0.02 -0.17 -0.04 1.41 1.10 2dm1A20 ARG 19 H 0.15 0.05 0.18 -0.55 8.46 8.28 2dm1A20 ARG 19 HA 0.04 0.13 0.45 -0.75 4.34 4.20 2dm1A20 ARG 19 HB2 0.10 -0.09 0.11 -0.04 1.90 1.98 2dm1A20 ARG 19 HB3 0.06 0.01 0.05 -0.04 1.80 1.88 2dm1A20 ARG 19 HG2 0.28 0.00 0.12 -0.04 1.67 2.03 2dm1A20 ARG 19 HG3 0.14 -0.02 0.05 -0.04 1.67 1.80 2dm1A20 ARG 19 HD2 0.07 -0.02 0.05 -0.04 3.22 3.29 2dm1A20 ARG 19 HD3 0.11 0.11 0.02 -0.04 3.22 3.43 2dm1A20 ASP 20 H 0.07 0.03 -0.08 -0.55 8.40 7.87 2dm1A20 ASP 20 HA 0.02 0.28 0.74 -0.75 4.63 4.92 2dm1A20 ASP 20 HB2 0.03 -0.08 0.14 -0.04 2.71 2.75 2dm1A20 ASP 20 HB3 0.02 0.12 -0.12 -0.04 2.70 2.68 2dm1A20 MET 21 H 0.03 0.15 0.12 -0.55 8.47 8.23 2dm1A20 MET 21 HA 0.04 0.15 0.39 -0.75 4.52 4.34 2dm1A20 MET 21 HB2 0.04 -0.09 0.17 -0.04 2.15 2.23 2dm1A20 MET 21 HB3 0.04 0.09 0.01 -0.04 2.03 2.12 2dm1A20 MET 21 HG2 0.02 -0.03 0.06 -0.04 2.63 2.64 2dm1A20 MET 21 HG3 0.02 0.01 0.05 -0.04 2.56 2.60 2dm1A20 MET 21 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2dm1A20 ARG 22 H 0.08 -0.01 -0.08 -0.55 8.46 7.89 2dm1A20 ARG 22 HA 0.18 0.07 0.37 -0.75 4.34 4.20 2dm1A20 ARG 22 HB2 0.09 -0.09 0.05 -0.04 1.90 1.91 2dm1A20 ARG 22 HB3 0.24 0.01 -0.05 -0.04 1.80 1.96 2dm1A20 ARG 22 HG2 0.10 -0.02 0.07 -0.04 1.67 1.78 2dm1A20 ARG 22 HG3 0.06 0.00 0.03 -0.04 1.67 1.72 2dm1A20 ARG 22 HD2 0.22 -0.01 0.01 -0.04 3.22 3.40 2dm1A20 ARG 22 HD3 0.32 0.04 0.07 -0.04 3.22 3.60 2dm1A20 GLU 23 H 0.15 -0.06 -0.54 -0.55 8.60 7.60 2dm1A20 GLU 23 HA 0.40 0.06 0.65 -0.75 4.29 4.65 2dm1A20 GLU 23 HB2 0.18 -0.10 0.06 -0.04 2.09 2.20 2dm1A20 GLU 23 HB3 0.38 -0.03 0.11 -0.04 1.99 2.41 2dm1A20 GLU 23 HG2 0.38 0.12 -0.00 -0.04 2.34 2.81 2dm1A20 GLU 23 HG3 0.09 -0.08 -0.04 -0.04 2.34 2.27 2dm1A20 LEU 24 H 0.44 0.52 0.16 -0.55 8.37 8.94 2dm1A20 LEU 24 HA 0.11 0.17 0.74 -0.75 4.35 4.61 2dm1A20 LEU 24 HB2 0.18 -0.02 -0.52 -0.04 1.64 1.25 2dm1A20 LEU 24 HB3 0.41 -0.07 -0.46 -0.04 1.64 1.48 2dm1A20 LEU 24 HG 0.10 0.24 -0.38 -0.04 1.64 1.55 2dm1A20 LEU 24 HD13 0.06 0.03 -0.33 -0.04 0.93 0.64 2dm1A20 LEU 24 HD23 0.16 -0.01 -0.22 -0.04 0.89 0.78 2dm1A20 SER 25 H -0.02 0.17 0.05 -0.55 8.46 8.12 2dm1A20 SER 25 HA -0.39 0.00 0.43 -0.75 4.49 3.78 2dm1A20 SER 25 HB2 -0.16 0.21 0.20 -0.04 3.95 4.16 2dm1A20 SER 25 HB3 -0.17 -0.07 0.16 -0.04 3.93 3.81 2dm1A20 LEU 26 H 0.02 0.32 0.31 -0.55 8.37 8.48 2dm1A20 LEU 26 HA 0.00 0.17 0.91 -0.75 4.35 4.68 2dm1A20 LEU 26 HB2 0.23 -0.00 0.11 -0.04 1.64 1.93 2dm1A20 LEU 26 HB3 0.04 0.00 -0.03 -0.04 1.64 1.60 2dm1A20 LEU 26 HG 0.27 0.10 -0.26 -0.04 1.64 1.71 2dm1A20 LEU 26 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.79 2dm1A20 LEU 26 HD23 -0.31 0.04 -0.20 -0.04 0.89 0.38 2dm1A20 ARG 27 H -0.01 0.20 0.12 -0.55 8.46 8.23 2dm1A20 ARG 27 HA 0.04 0.12 0.95 -0.75 4.34 4.70 2dm1A20 ARG 27 HB2 0.00 0.02 -0.09 -0.04 1.90 1.80 2dm1A20 ARG 27 HB3 -0.00 -0.02 -0.02 -0.04 1.80 1.72 2dm1A20 ARG 27 HG2 0.01 0.07 -0.03 -0.04 1.67 1.68 2dm1A20 ARG 27 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 2dm1A20 ARG 27 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 2dm1A20 ARG 27 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.11 2dm1A20 GLU 28 H 0.03 0.10 0.02 -0.55 8.60 8.21 2dm1A20 GLU 28 HA -0.02 0.23 0.22 -0.75 4.29 3.97 2dm1A20 GLU 28 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 2dm1A20 GLU 28 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 2dm1A20 GLU 28 HG2 -0.02 0.14 -0.12 -0.04 2.34 2.30 2dm1A20 GLU 28 HG3 0.04 -0.14 -0.18 -0.04 2.34 2.02 2dm1A20 GLY 29 H -0.04 0.51 0.25 -0.55 8.43 8.59 2dm1A20 GLY 29 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.80 2dm1A20 GLY 29 HA3 -0.02 0.17 0.82 -0.51 4.01 4.46 2dm1A20 ASP 30 H -0.03 0.55 -0.31 -0.55 8.40 8.07 2dm1A20 ASP 30 HA -0.03 -0.03 0.37 -0.75 4.63 4.18 2dm1A20 ASP 30 HB2 -0.04 0.04 0.26 -0.04 2.71 2.93 2dm1A20 ASP 30 HB3 -0.06 0.01 -0.04 -0.04 2.70 2.57 2dm1A20 VAL 31 H -0.04 0.08 0.26 -0.55 8.24 7.99 2dm1A20 VAL 31 HA -0.06 0.21 0.96 -0.75 4.13 4.48 2dm1A20 VAL 31 HB -0.04 -0.09 0.24 -0.04 2.12 2.19 2dm1A20 VAL 31 HG13 -0.04 0.03 -0.12 -0.04 0.97 0.80 2dm1A20 VAL 31 HG23 -0.03 0.06 0.03 -0.04 0.95 0.97 2dm1A20 VAL 32 H -0.12 0.49 0.33 -0.55 8.24 8.39 2dm1A20 VAL 32 HA -0.12 0.29 0.76 -0.75 4.13 4.30 2dm1A20 VAL 32 HB -0.31 -0.05 -0.05 -0.04 2.12 1.66 2dm1A20 VAL 32 HG13 -0.19 -0.00 -0.16 -0.04 0.97 0.58 2dm1A20 VAL 32 HG23 -0.39 -0.00 -0.21 -0.04 0.95 0.30 2dm1A20 ARG 33 H -0.17 0.30 0.32 -0.55 8.46 8.37 2dm1A20 ARG 33 HA -0.13 0.19 1.01 -0.75 4.34 4.65 2dm1A20 ARG 33 HB2 -0.37 -0.05 0.26 -0.04 1.90 1.70 2dm1A20 ARG 33 HB3 -0.31 0.11 0.03 -0.04 1.80 1.60 2dm1A20 ARG 33 HG2 -0.06 0.06 -0.01 -0.04 1.67 1.62 2dm1A20 ARG 33 HG3 -0.08 -0.01 -0.15 -0.04 1.67 1.40 2dm1A20 ARG 33 HD2 0.04 0.00 0.00 -0.04 3.22 3.23 2dm1A20 ARG 33 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 2dm1A20 ILE 34 H -0.09 0.33 0.28 -0.55 8.25 8.22 2dm1A20 ILE 34 HA -0.00 -0.11 0.28 -0.75 4.18 3.60 2dm1A20 ILE 34 HB -0.21 0.15 0.14 -0.04 1.89 1.93 2dm1A20 ILE 34 HG12 0.33 -0.07 -0.13 -0.04 1.49 1.58 2dm1A20 ILE 34 HG13 0.10 -0.02 -0.06 -0.04 1.21 1.20 2dm1A20 ILE 34 HG23 -0.52 -0.02 -0.24 -0.04 0.93 0.12 2dm1A20 ILE 34 HD13 -0.34 -0.01 -0.19 -0.04 0.88 0.29 2dm1A20 TYR 35 H -0.09 0.42 0.50 -0.55 8.29 8.58 2dm1A20 TYR 35 HA -0.03 0.11 0.68 -0.75 4.56 4.56 2dm1A20 TYR 35 HB2 -0.03 0.15 0.34 -0.04 3.06 3.48 2dm1A20 TYR 35 HB3 -0.03 -0.08 0.07 -0.04 2.98 2.91 2dm1A20 TYR 35 HD2 -0.02 0.03 -0.02 -0.04 7.15 7.10 2dm1A20 TYR 35 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.68 2dm1A20 SER 36 H 0.10 0.36 0.31 -0.55 8.46 8.68 2dm1A20 SER 36 HA 0.03 0.19 0.98 -0.75 4.49 4.93 2dm1A20 SER 36 HB2 0.09 -0.01 0.11 -0.04 3.95 4.09 2dm1A20 SER 36 HB3 0.13 0.09 -0.00 -0.04 3.93 4.11 2dm1A20 ARG 37 H 0.02 0.10 0.19 -0.55 8.46 8.22 2dm1A20 ARG 37 HA 0.07 0.16 0.93 -0.75 4.34 4.74 2dm1A20 ARG 37 HB2 -0.05 -0.01 0.12 -0.04 1.90 1.91 2dm1A20 ARG 37 HB3 0.08 0.01 -0.01 -0.04 1.80 1.83 2dm1A20 ARG 37 HG2 -1.26 -0.01 -0.04 -0.04 1.67 0.32 2dm1A20 ARG 37 HG3 -0.52 0.02 -0.24 -0.04 1.67 0.90 2dm1A20 ARG 37 HD2 -0.43 0.03 -0.06 -0.04 3.22 2.71 2dm1A20 ARG 37 HD3 -0.16 0.00 -0.02 -0.04 3.22 3.00 2dm1A20 ILE 38 H 0.10 -0.01 0.18 -0.55 8.25 7.97 2dm1A20 ILE 38 HA 0.16 0.18 0.79 -0.75 4.18 4.55 2dm1A20 ILE 38 HB 0.08 0.04 0.03 -0.04 1.89 2.00 2dm1A20 ILE 38 HG12 0.07 -0.10 0.17 -0.04 1.49 1.59 2dm1A20 ILE 38 HG13 0.08 0.04 0.04 -0.04 1.21 1.32 2dm1A20 ILE 38 HG23 0.08 0.02 -0.00 -0.04 0.93 0.98 2dm1A20 ILE 38 HD13 0.05 0.02 0.02 -0.04 0.88 0.92 2dm1A20 GLY 39 H 0.10 0.24 0.11 -0.55 8.43 8.33 2dm1A20 GLY 39 HA2 0.08 0.00 0.34 -0.51 4.01 3.92 2dm1A20 GLY 39 HA3 0.20 0.19 0.79 -0.51 4.01 4.68 2dm1A20 GLY 40 H 0.17 0.16 -0.17 -0.55 8.43 8.04 2dm1A20 GLY 40 HA2 -0.57 0.14 0.62 -0.51 4.01 3.69 2dm1A20 GLY 40 HA3 -0.30 0.03 0.24 -0.51 4.01 3.47 2dm1A20 ASP 41 H -0.39 0.05 0.06 -0.55 8.40 7.58 2dm1A20 ASP 41 HA -0.13 0.11 0.38 -0.75 4.63 4.23 2dm1A20 ASP 41 HB2 -0.47 -0.02 -0.05 -0.04 2.71 2.14 2dm1A20 ASP 41 HB3 -0.13 0.02 -0.00 -0.04 2.70 2.55 2dm1A20 GLN 42 H -0.00 0.13 0.09 -0.55 8.47 8.14 2dm1A20 GLN 42 HA 0.06 0.10 0.53 -0.75 4.36 4.29 2dm1A20 GLN 42 HB2 0.02 -0.01 0.23 -0.04 2.15 2.35 2dm1A20 GLN 42 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2dm1A20 GLN 42 HG2 0.02 0.03 0.04 -0.04 2.40 2.46 2dm1A20 GLN 42 HG3 0.00 -0.03 0.07 -0.04 2.39 2.39 2dm1A20 GLN 42 HE21 0.02 0.01 0.03 -0.04 6.97 6.98 2dm1A20 GLN 42 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 2dm1A20 GLY 43 H 0.06 0.30 0.33 -0.55 8.43 8.56 2dm1A20 GLY 43 HA2 -0.21 0.02 0.27 -0.51 4.01 3.58 2dm1A20 GLY 43 HA3 -0.07 0.19 0.91 -0.51 4.01 4.53 2dm1A20 TRP 44 H 0.06 0.29 0.20 -0.55 7.97 7.97 2dm1A20 TRP 44 HA -0.36 0.05 0.90 -0.75 4.62 4.44 2dm1A20 TRP 44 HB2 -0.12 -0.05 -0.04 -0.04 3.23 2.97 2dm1A20 TRP 44 HB3 -0.02 0.07 -0.00 -0.04 3.23 3.24 2dm1A20 TRP 44 HD1 -0.15 -0.09 -0.82 -0.04 7.22 6.13 2dm1A20 TRP 44 HE1 -0.11 0.03 -0.15 -0.04 10.20 9.93 2dm1A20 TRP 44 HE3 0.06 0.06 -0.39 -0.04 7.59 7.27 2dm1A20 TRP 44 HZ2 -0.13 0.02 -0.05 -0.04 7.44 7.23 2dm1A20 TRP 44 HZ3 0.13 0.08 -0.23 -0.04 7.13 7.08 2dm1A20 TRP 44 HH2 -0.16 0.00 -0.05 -0.04 7.19 6.94 2dm1A20 TRP 45 H -0.14 0.33 0.26 -0.55 7.97 7.88 2dm1A20 TRP 45 HA 0.13 0.30 0.95 -0.75 4.62 5.25 2dm1A20 TRP 45 HB2 -0.34 -0.04 -0.02 -0.04 3.23 2.78 2dm1A20 TRP 45 HB3 -0.07 0.02 0.11 -0.04 3.23 3.25 2dm1A20 TRP 45 HD1 0.08 0.33 0.20 -0.04 7.22 7.78 2dm1A20 TRP 45 HE1 0.04 -0.01 -0.03 -0.04 10.20 10.17 2dm1A20 TRP 45 HE3 0.15 -0.02 -0.12 -0.04 7.59 7.55 2dm1A20 TRP 45 HZ2 0.02 0.00 -0.06 -0.04 7.44 7.37 2dm1A20 TRP 45 HZ3 0.07 -0.00 -0.10 -0.04 7.13 7.05 2dm1A20 TRP 45 HH2 0.02 0.02 -0.05 -0.04 7.19 7.14 2dm1A20 LYS 46 H 0.18 0.50 0.22 -0.55 8.42 8.77 2dm1A20 LYS 46 HA -0.19 0.24 1.00 -0.75 4.32 4.62 2dm1A20 LYS 46 HB2 -0.50 -0.02 -0.14 -0.04 1.87 1.16 2dm1A20 LYS 46 HB3 -0.11 -0.09 0.22 -0.04 1.79 1.77 2dm1A20 LYS 46 HG2 -0.27 0.06 -0.08 -0.04 1.46 1.13 2dm1A20 LYS 46 HG3 -0.95 0.05 -0.10 -0.04 1.46 0.42 2dm1A20 LYS 46 HD2 -1.72 -0.02 -0.10 -0.04 1.69 -0.19 2dm1A20 LYS 46 HD3 -0.35 -0.02 -0.04 -0.04 1.68 1.22 2dm1A20 LYS 46 HE2 -0.28 0.01 -0.06 -0.04 2.99 2.62 2dm1A20 LYS 46 HE3 -0.73 0.01 -0.10 -0.04 2.99 2.13 2dm1A20 GLY 47 H 0.24 0.25 0.09 -0.55 8.43 8.47 2dm1A20 GLY 47 HA2 -0.25 0.27 1.10 -0.51 4.01 4.62 2dm1A20 GLY 47 HA3 0.17 -0.11 0.19 -0.51 4.01 3.75 2dm1A20 GLU 48 H -0.10 0.01 0.24 -0.55 8.60 8.21 2dm1A20 GLU 48 HA 0.07 0.37 0.69 -0.75 4.29 4.66 2dm1A20 GLU 48 HB2 0.27 0.18 -0.03 -0.04 2.09 2.46 2dm1A20 GLU 48 HB3 0.16 -0.04 -0.03 -0.04 1.99 2.04 2dm1A20 GLU 48 HG2 0.06 -0.13 -0.25 -0.04 2.34 1.98 2dm1A20 GLU 48 HG3 0.08 0.07 -0.28 -0.04 2.34 2.17 2dm1A20 THR 49 H 0.02 0.60 0.26 -0.55 8.28 8.61 2dm1A20 THR 49 HA -0.02 0.11 0.70 -0.75 4.39 4.42 2dm1A20 THR 49 HB -0.09 -0.03 -0.40 -0.04 4.32 3.77 2dm1A20 THR 49 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 2dm1A20 ASN 50 H -0.01 0.19 0.16 -0.55 8.53 8.33 2dm1A20 ASN 50 HA -0.00 0.04 0.34 -0.75 4.76 4.39 2dm1A20 ASN 50 HB2 -0.01 0.17 -0.29 -0.04 2.88 2.71 2dm1A20 ASN 50 HB3 -0.00 0.04 0.23 -0.04 2.79 3.02 2dm1A20 ASN 50 HD21 -0.01 0.03 -0.08 -0.04 7.03 6.93 2dm1A20 ASN 50 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 2dm1A20 GLY 51 H 0.01 0.01 -0.19 -0.55 8.43 7.71 2dm1A20 GLY 51 HA2 0.02 -0.00 0.22 -0.51 4.01 3.74 2dm1A20 GLY 51 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 2dm1A20 ARG 52 H 0.02 -0.03 -0.34 -0.55 8.46 7.57 2dm1A20 ARG 52 HA 0.02 0.16 0.88 -0.75 4.34 4.65 2dm1A20 ARG 52 HB2 0.02 0.11 0.09 -0.04 1.90 2.07 2dm1A20 ARG 52 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 2dm1A20 ARG 52 HG2 0.01 0.15 -0.60 -0.04 1.67 1.18 2dm1A20 ARG 52 HG3 0.00 -0.06 -0.06 -0.04 1.67 1.51 2dm1A20 ARG 52 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 2dm1A20 ARG 52 HD3 0.01 0.10 0.12 -0.04 3.22 3.41 2dm1A20 ILE 53 H 0.02 0.23 0.14 -0.55 8.25 8.09 2dm1A20 ILE 53 HA 0.06 0.23 1.07 -0.75 4.18 4.78 2dm1A20 ILE 53 HB -0.00 -0.02 0.10 -0.04 1.89 1.92 2dm1A20 ILE 53 HG12 0.05 0.01 -0.04 -0.04 1.49 1.48 2dm1A20 ILE 53 HG13 0.10 0.04 -0.13 -0.04 1.21 1.18 2dm1A20 ILE 53 HG23 -0.05 -0.01 -0.02 -0.04 0.93 0.82 2dm1A20 ILE 53 HD13 0.03 -0.04 -0.18 -0.04 0.88 0.65 2dm1A20 GLY 54 H -0.00 0.29 0.18 -0.55 8.43 8.36 2dm1A20 GLY 54 HA2 -0.23 0.05 0.35 -0.51 4.01 3.67 2dm1A20 GLY 54 HA3 0.04 0.29 0.22 -0.51 4.01 4.05 2dm1A20 TRP 55 H 0.17 0.71 0.33 -0.55 7.97 8.63 2dm1A20 TRP 55 HA 0.12 0.23 0.82 -0.75 4.62 5.03 2dm1A20 TRP 55 HB2 0.06 -0.09 0.04 -0.04 3.23 3.20 2dm1A20 TRP 55 HB3 0.14 -0.02 0.01 -0.04 3.23 3.31 2dm1A20 TRP 55 HD1 0.01 0.10 -0.07 -0.04 7.22 7.22 2dm1A20 TRP 55 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.13 2dm1A20 TRP 55 HE3 0.09 0.14 -0.23 -0.04 7.59 7.55 2dm1A20 TRP 55 HZ2 0.02 0.01 -0.09 -0.04 7.44 7.34 2dm1A20 TRP 55 HZ3 0.09 -0.01 -0.31 -0.04 7.13 6.87 2dm1A20 TRP 55 HH2 0.05 0.02 -0.21 -0.04 7.19 7.00 2dm1A20 PHE 56 H 0.04 0.42 0.31 -0.55 8.34 8.55 2dm1A20 PHE 56 HA 0.53 0.16 0.90 -0.75 4.62 5.45 2dm1A20 PHE 56 HB2 0.18 0.06 -0.02 -0.04 3.15 3.33 2dm1A20 PHE 56 HB3 0.23 0.07 -0.22 -0.04 3.06 3.10 2dm1A20 PHE 56 HD2 0.05 0.14 -0.48 -0.04 7.28 6.94 2dm1A20 PHE 56 HE2 0.13 -0.08 -0.20 -0.04 7.38 7.19 2dm1A20 PHE 56 HZ 0.22 0.00 -0.25 -0.04 7.32 7.25 2dm1A20 PRO 57 HA -1.89 0.13 0.56 -0.51 4.44 2.72 2dm1A20 PRO 57 HB2 -0.62 -0.09 0.04 -0.04 2.28 1.57 2dm1A20 PRO 57 HB3 -1.39 0.09 0.10 -0.04 2.02 0.78 2dm1A20 PRO 57 HG2 -0.57 0.00 0.11 -0.04 2.03 1.54 2dm1A20 PRO 57 HG3 -1.55 0.07 0.06 -0.04 2.03 0.57 2dm1A20 PRO 57 HD2 0.21 0.20 0.19 -0.04 3.68 4.24 2dm1A20 PRO 57 HD3 -0.08 0.13 0.16 -0.04 3.65 3.82 2dm1A20 SER 58 H -0.83 0.40 0.30 -0.55 8.46 7.78 2dm1A20 SER 58 HA -0.02 0.09 0.42 -0.75 4.49 4.23 2dm1A20 SER 58 HB2 -1.37 0.01 0.04 -0.04 3.95 2.59 2dm1A20 SER 58 HB3 -1.34 -0.03 -0.00 -0.04 3.93 2.52 2dm1A20 THR 59 H -0.35 0.01 -0.46 -0.55 8.28 6.94 2dm1A20 THR 59 HA -0.11 0.22 0.66 -0.75 4.39 4.40 2dm1A20 THR 59 HB -0.06 0.04 0.06 -0.04 4.32 4.32 2dm1A20 THR 59 HG23 -0.16 0.01 0.00 -0.04 1.22 1.04 2dm1A20 TYR 60 H 0.08 0.23 -0.36 -0.55 8.29 7.69 2dm1A20 TYR 60 HA 0.10 0.21 0.76 -0.75 4.56 4.88 2dm1A20 TYR 60 HB2 -0.10 0.10 0.04 -0.04 3.06 3.06 2dm1A20 TYR 60 HB3 0.04 0.02 0.03 -0.04 2.98 3.04 2dm1A20 TYR 60 HD2 -0.05 -0.05 -0.30 -0.04 7.15 6.71 2dm1A20 TYR 60 HE2 -0.07 0.03 -0.06 -0.04 6.85 6.71 2dm1A20 VAL 61 H 0.06 0.10 -0.31 -0.55 8.24 7.54 2dm1A20 VAL 61 HA -0.02 0.10 1.00 -0.75 4.13 4.46 2dm1A20 VAL 61 HB 0.01 -0.07 -0.29 -0.04 2.12 1.73 2dm1A20 VAL 61 HG13 -0.08 -0.03 -0.34 -0.04 0.97 0.48 2dm1A20 VAL 61 HG23 0.23 0.01 -0.21 -0.04 0.95 0.93 2dm1A20 GLU 62 H -0.00 0.52 0.28 -0.55 8.60 8.84 2dm1A20 GLU 62 HA 0.04 0.21 0.96 -0.75 4.29 4.74 2dm1A20 GLU 62 HB2 -0.04 0.05 -0.09 -0.04 2.09 1.97 2dm1A20 GLU 62 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.00 2dm1A20 GLU 62 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.17 2dm1A20 GLU 62 HG3 0.01 0.02 -0.47 -0.04 2.34 1.86 2dm1A20 GLU 63 H 0.10 0.20 0.09 -0.55 8.60 8.44 2dm1A20 GLU 63 HA 0.08 0.09 0.51 -0.75 4.29 4.22 2dm1A20 GLU 63 HB2 0.10 -0.02 0.19 -0.04 2.09 2.32 2dm1A20 GLU 63 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 2dm1A20 GLU 63 HG2 0.20 0.01 -0.09 -0.04 2.34 2.42 2dm1A20 GLU 63 HG3 0.34 0.01 -0.01 -0.04 2.34 2.64 2dm1A20 GLU 64 H 0.02 0.34 0.52 -0.55 8.60 8.93 2dm1A20 GLU 64 HA 0.00 0.09 0.74 -0.75 4.29 4.37 2dm1A20 GLU 64 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.98 2dm1A20 GLU 64 HB3 -0.01 -0.00 -0.00 -0.04 1.99 1.94 2dm1A20 GLU 64 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 2dm1A20 GLU 64 HG3 -0.01 0.03 -0.21 -0.04 2.34 2.11 2dm1A20 GLY 65 H -0.00 0.12 -0.01 -0.55 8.43 7.99 2dm1A20 GLY 65 HA2 -0.01 0.17 0.77 -0.51 4.01 4.43 2dm1A20 GLY 65 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 2dm1A20 ILE 66 H -0.00 0.14 0.15 -0.55 8.25 7.98 2dm1A20 ILE 66 HA -0.01 0.17 0.81 -0.75 4.18 4.40 2dm1A20 ILE 66 HB -0.00 0.03 0.06 -0.04 1.89 1.94 2dm1A20 ILE 66 HG12 -0.00 -0.01 -0.07 -0.04 1.49 1.37 2dm1A20 ILE 66 HG13 -0.00 -0.04 -0.47 -0.04 1.21 0.66 2dm1A20 ILE 66 HG23 -0.00 -0.00 0.12 -0.04 0.93 1.00 2dm1A20 ILE 66 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.77 2dm1A20 GLN 67 H -0.01 0.25 0.18 -0.55 8.47 8.35 2dm1A20 GLN 67 HA -0.01 0.16 0.93 -0.75 4.36 4.69 2dm1A20 GLN 67 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 2dm1A20 GLN 67 HB3 -0.01 0.05 -0.08 -0.04 2.02 1.94 2dm1A20 GLN 67 HG2 -0.01 0.03 -0.09 -0.04 2.40 2.28 2dm1A20 GLN 67 HG3 -0.01 -0.08 -0.58 -0.04 2.39 1.68 2dm1A20 GLN 67 HE21 -0.01 0.02 -0.08 -0.04 6.97 6.86 2dm1A20 GLN 67 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.57 2dm1A20 SER 68 H -0.00 0.17 0.11 -0.55 8.46 8.19 2dm1A20 SER 68 HA -0.00 0.12 0.84 -0.75 4.49 4.70 2dm1A20 SER 68 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2dm1A20 SER 68 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.93 2dm1A20 GLY 69 H -0.00 0.14 0.15 -0.55 8.43 8.17 2dm1A20 GLY 69 HA2 -0.00 0.15 0.60 -0.51 4.01 4.25 2dm1A20 GLY 69 HA3 -0.00 0.02 0.26 -0.51 4.01 3.78 2dm1A20 PRO 70 HA -0.00 0.03 0.45 -0.51 4.44 4.41 2dm1A20 PRO 70 HB2 -0.00 0.04 0.04 -0.04 2.28 2.31 2dm1A20 PRO 70 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2dm1A20 PRO 70 HG2 -0.00 0.01 0.15 -0.04 2.03 2.15 2dm1A20 PRO 70 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2dm1A20 PRO 70 HD2 -0.00 0.06 0.20 -0.04 3.68 3.89 2dm1A20 PRO 70 HD3 -0.00 0.18 0.22 -0.04 3.65 4.01 2dm1A20 SER 71 H -0.00 0.14 0.24 -0.55 8.46 8.29 2dm1A20 SER 71 HA -0.00 0.14 0.68 -0.75 4.49 4.55 2dm1A20 SER 71 HB2 -0.00 0.06 0.06 -0.04 3.95 4.03 2dm1A20 SER 71 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 2dm1A20 SER 72 H -0.00 0.19 0.16 -0.55 8.46 8.26 2dm1A20 SER 72 HA -0.00 0.16 0.94 -0.75 4.49 4.83 2dm1A20 SER 72 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2dm1A20 SER 72 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.83 2dm1A20 GLY 73 H -0.00 0.16 0.04 -0.55 8.43 8.08 2dm1A20 GLY 73 HA2 -0.00 0.26 0.75 -0.51 4.01 4.51 2dm1A20 GLY 73 HA3 -0.00 0.06 0.13 -0.51 4.01 3.69