============================================================================= 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 6.340 5.396 9.207 -99.200 -91.000 PHE 16 1.000 3.673 -5.290 7.771 -99.200 -91.000 TYR 35 0.840 -5.128 -3.733 -6.814 -99.200 -91.000 TRP 44 1.040 -4.793 -4.124 8.785 -99.200 -91.000 TRP6 44 1.020 -2.882 -5.460 8.428 -99.200 -91.000 TRP 45 1.040 -8.123 0.394 3.035 -99.200 -91.000 TRP6 45 1.020 -7.072 2.505 3.115 -99.200 -91.000 TRP 55 1.040 -5.773 -9.639 2.973 -99.200 -91.000 TRP6 55 1.020 -7.740 -8.497 2.347 -99.200 -91.000 PHE 56 1.000 -1.665 -1.968 1.506 -99.200 -91.000 TYR 60 0.840 3.095 -0.196 10.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm1A11 GLY 1 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.60 2dm1A11 GLY 1 HA3 -0.00 -0.08 0.22 -0.51 4.01 3.63 2dm1A11 SER 2 H -0.00 0.15 0.10 -0.55 8.46 8.15 2dm1A11 SER 2 HA -0.00 0.19 0.91 -0.75 4.49 4.83 2dm1A11 SER 2 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.86 2dm1A11 SER 2 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 2dm1A11 SER 3 H -0.00 0.13 0.10 -0.55 8.46 8.14 2dm1A11 SER 3 HA -0.00 0.02 0.37 -0.75 4.49 4.13 2dm1A11 SER 3 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.06 2dm1A11 SER 3 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.91 2dm1A11 GLY 4 H -0.00 0.14 0.27 -0.55 8.43 8.29 2dm1A11 GLY 4 HA2 -0.00 0.10 0.69 -0.51 4.01 4.29 2dm1A11 GLY 4 HA3 -0.00 0.00 0.36 -0.51 4.01 3.86 2dm1A11 SER 5 H -0.00 0.27 0.11 -0.55 8.46 8.29 2dm1A11 SER 5 HA -0.00 0.06 0.82 -0.75 4.49 4.62 2dm1A11 SER 5 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2dm1A11 SER 5 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 2dm1A11 SER 6 H -0.00 0.07 0.07 -0.55 8.46 8.05 2dm1A11 SER 6 HA -0.00 0.07 0.32 -0.75 4.49 4.12 2dm1A11 SER 6 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 2dm1A11 SER 6 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.92 2dm1A11 GLY 7 H -0.01 0.16 0.11 -0.55 8.43 8.14 2dm1A11 GLY 7 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.74 2dm1A11 GLY 7 HA3 -0.02 0.19 0.55 -0.51 4.01 4.23 2dm1A11 GLY 8 H -0.04 0.12 0.12 -0.55 8.43 8.09 2dm1A11 GLY 8 HA2 -0.08 -0.02 0.42 -0.51 4.01 3.82 2dm1A11 GLY 8 HA3 -0.07 0.13 0.42 -0.51 4.01 3.98 2dm1A11 THR 9 H -0.03 0.21 0.16 -0.55 8.28 8.08 2dm1A11 THR 9 HA -0.03 0.01 0.77 -0.75 4.39 4.38 2dm1A11 THR 9 HB -0.02 0.06 -0.04 -0.04 4.32 4.27 2dm1A11 THR 9 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.96 2dm1A11 ALA 10 H 0.04 0.83 0.34 -0.55 8.40 9.06 2dm1A11 ALA 10 HA 0.08 0.28 0.92 -0.75 4.34 4.86 2dm1A11 ALA 10 HB3 0.26 -0.03 -0.24 -0.04 1.41 1.36 2dm1A11 VAL 11 H 0.04 0.72 0.33 -0.55 8.24 8.79 2dm1A11 VAL 11 HA -0.01 0.22 0.96 -0.75 4.13 4.54 2dm1A11 VAL 11 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 2dm1A11 VAL 11 HG13 -0.02 0.02 -0.19 -0.04 0.97 0.73 2dm1A11 VAL 11 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.85 2dm1A11 ALA 12 H -0.02 0.76 0.20 -0.55 8.40 8.80 2dm1A11 ALA 12 HA 0.06 0.21 0.58 -0.75 4.34 4.44 2dm1A11 ALA 12 HB3 0.02 0.04 0.04 -0.04 1.41 1.48 2dm1A11 ARG 13 H 0.04 0.26 0.15 -0.55 8.46 8.35 2dm1A11 ARG 13 HA -0.19 0.08 0.45 -0.75 4.34 3.92 2dm1A11 ARG 13 HB2 -0.07 0.03 -0.06 -0.04 1.90 1.75 2dm1A11 ARG 13 HB3 -0.62 -0.01 0.01 -0.04 1.80 1.14 2dm1A11 ARG 13 HG2 -0.05 0.07 -0.06 -0.04 1.67 1.59 2dm1A11 ARG 13 HG3 -0.05 0.01 -0.08 -0.04 1.67 1.52 2dm1A11 ARG 13 HD2 -0.15 0.01 -0.02 -0.04 3.22 3.02 2dm1A11 ARG 13 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.04 2dm1A11 TYR 14 H 0.13 0.20 -0.28 -0.55 8.29 7.78 2dm1A11 TYR 14 HA 0.05 0.15 0.71 -0.75 4.56 4.72 2dm1A11 TYR 14 HB2 0.14 -0.01 -0.11 -0.04 3.06 3.04 2dm1A11 TYR 14 HB3 0.10 0.02 -0.01 -0.04 2.98 3.05 2dm1A11 TYR 14 HD2 -0.05 -0.04 -0.09 -0.04 7.15 6.93 2dm1A11 TYR 14 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.71 2dm1A11 ASN 15 H 0.21 0.16 0.09 -0.55 8.53 8.45 2dm1A11 ASN 15 HA 0.14 0.16 0.69 -0.75 4.76 5.00 2dm1A11 ASN 15 HB2 0.07 0.06 0.10 -0.04 2.88 3.07 2dm1A11 ASN 15 HB3 0.08 -0.06 0.15 -0.04 2.79 2.93 2dm1A11 ASN 15 HD21 0.14 -0.05 0.17 -0.04 7.03 7.25 2dm1A11 ASN 15 HD22 0.10 0.02 0.10 -0.04 7.74 7.92 2dm1A11 PHE 16 H 0.24 0.70 0.38 -0.55 8.34 9.11 2dm1A11 PHE 16 HA 0.01 0.14 0.97 -0.75 4.62 4.99 2dm1A11 PHE 16 HB2 -0.24 0.01 -0.05 -0.04 3.15 2.83 2dm1A11 PHE 16 HB3 -0.03 0.04 0.14 -0.04 3.06 3.17 2dm1A11 PHE 16 HD2 -0.28 -0.09 -0.03 -0.04 7.28 6.84 2dm1A11 PHE 16 HE2 0.01 0.02 -0.15 -0.04 7.38 7.22 2dm1A11 PHE 16 HZ 0.17 -0.12 -0.03 -0.04 7.32 7.29 2dm1A11 ALA 17 H -0.64 0.18 0.12 -0.55 8.40 7.52 2dm1A11 ALA 17 HA -0.27 0.12 0.85 -0.75 4.34 4.29 2dm1A11 ALA 17 HB3 -0.21 0.02 -0.01 -0.04 1.41 1.17 2dm1A11 ALA 18 H -0.15 0.13 -0.02 -0.55 8.40 7.81 2dm1A11 ALA 18 HA 0.15 -0.03 0.20 -0.75 4.34 3.90 2dm1A11 ALA 18 HB3 0.16 0.05 -0.35 -0.04 1.41 1.23 2dm1A11 ARG 19 H -0.01 0.15 0.28 -0.55 8.46 8.32 2dm1A11 ARG 19 HA -0.05 0.05 0.32 -0.75 4.34 3.90 2dm1A11 ARG 19 HB2 0.10 -0.12 0.14 -0.04 1.90 1.98 2dm1A11 ARG 19 HB3 0.02 -0.00 0.03 -0.04 1.80 1.81 2dm1A11 ARG 19 HG2 -0.02 0.12 0.19 -0.04 1.67 1.92 2dm1A11 ARG 19 HG3 0.09 -0.03 0.07 -0.04 1.67 1.76 2dm1A11 ARG 19 HD2 -0.05 0.03 0.05 -0.04 3.22 3.21 2dm1A11 ARG 19 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 2dm1A11 ASP 20 H 0.11 -0.02 -0.19 -0.55 8.40 7.75 2dm1A11 ASP 20 HA 0.04 0.28 0.89 -0.75 4.63 5.09 2dm1A11 ASP 20 HB2 0.07 -0.07 0.02 -0.04 2.71 2.69 2dm1A11 ASP 20 HB3 0.05 -0.11 0.14 -0.04 2.70 2.75 2dm1A11 MET 21 H 0.06 0.12 0.14 -0.55 8.47 8.23 2dm1A11 MET 21 HA 0.08 0.16 0.40 -0.75 4.52 4.41 2dm1A11 MET 21 HB2 0.07 0.07 0.05 -0.04 2.15 2.30 2dm1A11 MET 21 HB3 0.05 0.02 0.14 -0.04 2.03 2.19 2dm1A11 MET 21 HG2 0.05 0.04 0.06 -0.04 2.63 2.74 2dm1A11 MET 21 HG3 0.07 -0.24 0.17 -0.04 2.56 2.52 2dm1A11 MET 21 HE3 0.06 0.01 -0.02 -0.04 2.10 2.10 2dm1A11 ARG 22 H 0.12 -0.03 -0.09 -0.55 8.46 7.90 2dm1A11 ARG 22 HA 0.25 0.06 0.36 -0.75 4.34 4.25 2dm1A11 ARG 22 HB2 0.15 -0.08 0.03 -0.04 1.90 1.97 2dm1A11 ARG 22 HB3 0.33 0.00 0.00 -0.04 1.80 2.09 2dm1A11 ARG 22 HG2 0.16 0.05 0.04 -0.04 1.67 1.88 2dm1A11 ARG 22 HG3 0.10 -0.07 0.08 -0.04 1.67 1.74 2dm1A11 ARG 22 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 2dm1A11 ARG 22 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 2dm1A11 GLU 23 H 0.23 -0.10 -0.41 -0.55 8.60 7.76 2dm1A11 GLU 23 HA 0.51 0.21 0.49 -0.75 4.29 4.74 2dm1A11 GLU 23 HB2 0.30 0.05 -0.04 -0.04 2.09 2.35 2dm1A11 GLU 23 HB3 0.58 0.02 0.06 -0.04 1.99 2.60 2dm1A11 GLU 23 HG2 0.55 -0.02 0.04 -0.04 2.34 2.87 2dm1A11 GLU 23 HG3 0.44 0.07 0.01 -0.04 2.34 2.82 2dm1A11 LEU 24 H 0.40 0.37 0.01 -0.55 8.37 8.61 2dm1A11 LEU 24 HA 0.16 0.27 0.81 -0.75 4.35 4.84 2dm1A11 LEU 24 HB2 0.11 0.04 -0.57 -0.04 1.64 1.17 2dm1A11 LEU 24 HB3 0.22 -0.06 -0.51 -0.04 1.64 1.25 2dm1A11 LEU 24 HG -0.01 0.03 -0.73 -0.04 1.64 0.88 2dm1A11 LEU 24 HD13 -0.01 0.10 -0.28 -0.04 0.93 0.70 2dm1A11 LEU 24 HD23 -0.34 -0.02 -0.28 -0.04 0.89 0.20 2dm1A11 SER 25 H 0.11 0.21 0.05 -0.55 8.46 8.28 2dm1A11 SER 25 HA 0.18 -0.04 0.51 -0.75 4.49 4.39 2dm1A11 SER 25 HB2 0.04 0.02 0.13 -0.04 3.95 4.10 2dm1A11 SER 25 HB3 0.03 0.06 0.04 -0.04 3.93 4.01 2dm1A11 LEU 26 H 0.34 0.49 0.34 -0.55 8.37 8.99 2dm1A11 LEU 26 HA 0.03 0.13 0.94 -0.75 4.35 4.70 2dm1A11 LEU 26 HB2 0.23 -0.08 0.22 -0.04 1.64 1.97 2dm1A11 LEU 26 HB3 0.07 0.03 0.07 -0.04 1.64 1.77 2dm1A11 LEU 26 HG 0.11 0.20 -0.14 -0.04 1.64 1.77 2dm1A11 LEU 26 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 2dm1A11 LEU 26 HD23 -0.25 0.01 -0.21 -0.04 0.89 0.40 2dm1A11 ARG 27 H 0.02 0.19 0.19 -0.55 8.46 8.30 2dm1A11 ARG 27 HA 0.06 0.12 0.96 -0.75 4.34 4.72 2dm1A11 ARG 27 HB2 0.02 0.03 -0.12 -0.04 1.90 1.79 2dm1A11 ARG 27 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.69 2dm1A11 ARG 27 HG2 0.01 0.02 -0.05 -0.04 1.67 1.61 2dm1A11 ARG 27 HG3 0.02 -0.01 0.01 -0.04 1.67 1.64 2dm1A11 ARG 27 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2dm1A11 ARG 27 HD3 0.03 0.06 -0.00 -0.04 3.22 3.27 2dm1A11 GLU 28 H 0.04 0.09 -0.02 -0.55 8.60 8.16 2dm1A11 GLU 28 HA -0.01 0.32 0.20 -0.75 4.29 4.06 2dm1A11 GLU 28 HB2 0.00 -0.06 0.13 -0.04 2.09 2.12 2dm1A11 GLU 28 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.97 2dm1A11 GLU 28 HG2 -0.06 0.21 -0.19 -0.04 2.34 2.26 2dm1A11 GLU 28 HG3 0.03 -0.17 -0.24 -0.04 2.34 1.93 2dm1A11 GLY 29 H -0.02 0.46 0.31 -0.55 8.43 8.64 2dm1A11 GLY 29 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 2dm1A11 GLY 29 HA3 -0.02 0.17 0.88 -0.51 4.01 4.53 2dm1A11 ASP 30 H -0.01 0.62 -0.00 -0.55 8.40 8.46 2dm1A11 ASP 30 HA -0.03 -0.01 0.42 -0.75 4.63 4.25 2dm1A11 ASP 30 HB2 -0.03 -0.04 0.30 -0.04 2.71 2.90 2dm1A11 ASP 30 HB3 -0.06 0.02 -0.00 -0.04 2.70 2.62 2dm1A11 VAL 31 H -0.04 0.11 0.25 -0.55 8.24 8.00 2dm1A11 VAL 31 HA -0.05 0.15 0.96 -0.75 4.13 4.44 2dm1A11 VAL 31 HB -0.04 -0.06 0.23 -0.04 2.12 2.21 2dm1A11 VAL 31 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.73 2dm1A11 VAL 31 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 2dm1A11 VAL 32 H -0.11 0.67 0.36 -0.55 8.24 8.62 2dm1A11 VAL 32 HA -0.23 0.22 0.62 -0.75 4.13 4.00 2dm1A11 VAL 32 HB -0.35 -0.05 -0.02 -0.04 2.12 1.66 2dm1A11 VAL 32 HG13 -0.87 -0.01 -0.19 -0.04 0.97 -0.14 2dm1A11 VAL 32 HG23 -0.50 -0.00 -0.17 -0.04 0.95 0.24 2dm1A11 ARG 33 H -0.25 0.31 0.31 -0.55 8.46 8.28 2dm1A11 ARG 33 HA -0.14 0.16 0.95 -0.75 4.34 4.55 2dm1A11 ARG 33 HB2 -0.11 0.02 0.15 -0.04 1.90 1.92 2dm1A11 ARG 33 HB3 -0.46 -0.07 0.25 -0.04 1.80 1.47 2dm1A11 ARG 33 HG2 -0.04 0.02 -0.08 -0.04 1.67 1.53 2dm1A11 ARG 33 HG3 -0.07 0.25 0.15 -0.04 1.67 1.96 2dm1A11 ARG 33 HD2 0.06 0.04 0.03 -0.04 3.22 3.32 2dm1A11 ARG 33 HD3 0.01 -0.06 0.04 -0.04 3.22 3.17 2dm1A11 ILE 34 H -0.09 0.16 0.05 -0.55 8.25 7.82 2dm1A11 ILE 34 HA -0.03 -0.04 0.20 -0.75 4.18 3.56 2dm1A11 ILE 34 HB -0.19 0.03 -0.05 -0.04 1.89 1.63 2dm1A11 ILE 34 HG12 0.26 -0.00 -0.17 -0.04 1.49 1.54 2dm1A11 ILE 34 HG13 0.14 -0.03 -0.13 -0.04 1.21 1.15 2dm1A11 ILE 34 HG23 -0.46 -0.00 -0.28 -0.04 0.93 0.14 2dm1A11 ILE 34 HD13 -0.19 -0.01 -0.20 -0.04 0.88 0.43 2dm1A11 TYR 35 H -0.08 0.57 0.43 -0.55 8.29 8.65 2dm1A11 TYR 35 HA -0.03 0.16 0.85 -0.75 4.56 4.79 2dm1A11 TYR 35 HB2 -0.03 0.08 0.27 -0.04 3.06 3.34 2dm1A11 TYR 35 HB3 -0.03 -0.07 0.06 -0.04 2.98 2.90 2dm1A11 TYR 35 HD2 -0.04 0.02 -0.07 -0.04 7.15 7.02 2dm1A11 TYR 35 HE2 -0.03 -0.01 -0.16 -0.04 6.85 6.61 2dm1A11 SER 36 H 0.12 0.31 0.31 -0.55 8.46 8.65 2dm1A11 SER 36 HA 0.05 0.18 0.99 -0.75 4.49 4.95 2dm1A11 SER 36 HB2 0.10 0.01 -0.01 -0.04 3.95 4.01 2dm1A11 SER 36 HB3 0.18 0.02 0.00 -0.04 3.93 4.09 2dm1A11 ARG 37 H 0.02 0.15 0.16 -0.55 8.46 8.23 2dm1A11 ARG 37 HA -0.03 0.12 0.68 -0.75 4.34 4.36 2dm1A11 ARG 37 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.94 2dm1A11 ARG 37 HB3 0.05 0.01 0.02 -0.04 1.80 1.84 2dm1A11 ARG 37 HG2 -0.77 0.01 -0.12 -0.04 1.67 0.74 2dm1A11 ARG 37 HG3 -0.23 0.04 -0.04 -0.04 1.67 1.40 2dm1A11 ARG 37 HD2 -0.10 -0.00 -0.01 -0.04 3.22 3.06 2dm1A11 ARG 37 HD3 -0.30 -0.01 -0.03 -0.04 3.22 2.84 2dm1A11 ILE 38 H 0.14 0.00 0.08 -0.55 8.25 7.92 2dm1A11 ILE 38 HA 0.19 0.12 0.76 -0.75 4.18 4.50 2dm1A11 ILE 38 HB 0.11 -0.01 0.16 -0.04 1.89 2.10 2dm1A11 ILE 38 HG12 0.09 0.03 -0.01 -0.04 1.49 1.56 2dm1A11 ILE 38 HG13 0.10 -0.09 -0.04 -0.04 1.21 1.13 2dm1A11 ILE 38 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 2dm1A11 ILE 38 HD13 0.05 0.01 0.02 -0.04 0.88 0.92 2dm1A11 GLY 39 H 0.15 0.18 0.10 -0.55 8.43 8.31 2dm1A11 GLY 39 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.72 2dm1A11 GLY 39 HA3 0.38 0.19 0.69 -0.51 4.01 4.76 2dm1A11 GLY 40 H -0.66 0.14 0.04 -0.55 8.43 7.40 2dm1A11 GLY 40 HA2 -1.60 0.01 0.30 -0.51 4.01 2.20 2dm1A11 GLY 40 HA3 -1.08 0.16 0.67 -0.51 4.01 3.25 2dm1A11 ASP 41 H -0.20 0.33 0.11 -0.55 8.40 8.10 2dm1A11 ASP 41 HA -0.32 0.18 0.72 -0.75 4.63 4.46 2dm1A11 ASP 41 HB2 -1.31 -0.01 -0.15 -0.04 2.71 1.20 2dm1A11 ASP 41 HB3 -0.58 -0.01 0.01 -0.04 2.70 2.08 2dm1A11 GLN 42 H -0.17 0.16 0.07 -0.55 8.47 7.98 2dm1A11 GLN 42 HA -0.01 0.04 0.47 -0.75 4.36 4.11 2dm1A11 GLN 42 HB2 -0.01 0.05 0.06 -0.04 2.15 2.21 2dm1A11 GLN 42 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 2dm1A11 GLN 42 HG2 -0.09 0.00 0.12 -0.04 2.40 2.39 2dm1A11 GLN 42 HG3 -0.07 -0.03 0.16 -0.04 2.39 2.41 2dm1A11 GLN 42 HE21 -0.06 -0.01 0.04 -0.04 6.97 6.89 2dm1A11 GLN 42 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 2dm1A11 GLY 43 H 0.05 0.22 0.36 -0.55 8.43 8.52 2dm1A11 GLY 43 HA2 -0.12 0.03 0.34 -0.51 4.01 3.75 2dm1A11 GLY 43 HA3 -0.01 0.14 0.79 -0.51 4.01 4.41 2dm1A11 TRP 44 H 0.12 0.36 0.21 -0.55 7.97 8.11 2dm1A11 TRP 44 HA -0.48 0.04 0.98 -0.75 4.62 4.41 2dm1A11 TRP 44 HB2 -0.11 -0.15 0.05 -0.04 3.23 2.98 2dm1A11 TRP 44 HB3 0.01 0.07 -0.09 -0.04 3.23 3.18 2dm1A11 TRP 44 HD1 -0.19 -0.04 -1.09 -0.04 7.22 5.86 2dm1A11 TRP 44 HE1 -0.11 0.03 -0.12 -0.04 10.20 9.96 2dm1A11 TRP 44 HE3 0.12 -0.02 -0.48 -0.04 7.59 7.17 2dm1A11 TRP 44 HZ2 -0.10 0.01 -0.04 -0.04 7.44 7.27 2dm1A11 TRP 44 HZ3 0.08 0.21 -0.14 -0.04 7.13 7.24 2dm1A11 TRP 44 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.08 2dm1A11 TRP 45 H -0.37 0.36 0.26 -0.55 7.97 7.67 2dm1A11 TRP 45 HA 0.17 0.37 0.99 -0.75 4.62 5.39 2dm1A11 TRP 45 HB2 -0.45 -0.04 -0.04 -0.04 3.23 2.66 2dm1A11 TRP 45 HB3 -0.06 0.01 0.04 -0.04 3.23 3.18 2dm1A11 TRP 45 HD1 0.07 0.44 0.12 -0.04 7.22 7.82 2dm1A11 TRP 45 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.13 2dm1A11 TRP 45 HE3 -0.15 -0.01 -0.13 -0.04 7.59 7.25 2dm1A11 TRP 45 HZ2 -0.01 -0.00 -0.05 -0.04 7.44 7.34 2dm1A11 TRP 45 HZ3 -0.03 0.00 -0.09 -0.04 7.13 6.97 2dm1A11 TRP 45 HH2 -0.02 0.01 -0.04 -0.04 7.19 7.10 2dm1A11 LYS 46 H 0.26 0.51 0.24 -0.55 8.42 8.87 2dm1A11 LYS 46 HA -0.01 0.24 1.03 -0.75 4.32 4.83 2dm1A11 LYS 46 HB2 -0.92 0.01 -0.10 -0.04 1.87 0.83 2dm1A11 LYS 46 HB3 -0.17 -0.10 0.18 -0.04 1.79 1.66 2dm1A11 LYS 46 HG2 -0.31 0.09 -0.07 -0.04 1.46 1.13 2dm1A11 LYS 46 HG3 -1.25 0.01 -0.14 -0.04 1.46 0.04 2dm1A11 LYS 46 HD2 -1.45 -0.03 -0.09 -0.04 1.69 0.08 2dm1A11 LYS 46 HD3 -0.35 -0.02 -0.04 -0.04 1.68 1.23 2dm1A11 LYS 46 HE2 -0.16 -0.01 -0.04 -0.04 2.99 2.74 2dm1A11 LYS 46 HE3 -0.25 0.04 -0.04 -0.04 2.99 2.70 2dm1A11 GLY 47 H 0.26 0.32 0.12 -0.55 8.43 8.59 2dm1A11 GLY 47 HA2 -0.57 0.30 0.94 -0.51 4.01 4.17 2dm1A11 GLY 47 HA3 -0.13 -0.11 0.13 -0.51 4.01 3.38 2dm1A11 GLU 48 H -0.30 -0.01 0.21 -0.55 8.60 7.96 2dm1A11 GLU 48 HA -0.07 0.36 0.61 -0.75 4.29 4.45 2dm1A11 GLU 48 HB2 0.22 0.19 -0.10 -0.04 2.09 2.36 2dm1A11 GLU 48 HB3 0.19 -0.04 -0.06 -0.04 1.99 2.03 2dm1A11 GLU 48 HG2 0.02 0.15 -0.43 -0.04 2.34 2.03 2dm1A11 GLU 48 HG3 0.07 0.03 -0.23 -0.04 2.34 2.17 2dm1A11 THR 49 H -0.07 0.73 0.23 -0.55 8.28 8.62 2dm1A11 THR 49 HA -0.06 0.16 0.86 -0.75 4.39 4.60 2dm1A11 THR 49 HB -0.16 0.02 -0.41 -0.04 4.32 3.73 2dm1A11 THR 49 HG23 -0.11 0.03 -0.00 -0.04 1.22 1.10 2dm1A11 ASN 50 H -0.02 0.23 0.17 -0.55 8.53 8.36 2dm1A11 ASN 50 HA -0.01 0.06 0.36 -0.75 4.76 4.42 2dm1A11 ASN 50 HB2 -0.02 0.17 -0.27 -0.04 2.88 2.72 2dm1A11 ASN 50 HB3 -0.01 0.03 0.29 -0.04 2.79 3.06 2dm1A11 ASN 50 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.87 2dm1A11 ASN 50 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 2dm1A11 GLY 51 H -0.00 0.04 -0.29 -0.55 8.43 7.63 2dm1A11 GLY 51 HA2 0.01 0.01 0.23 -0.51 4.01 3.75 2dm1A11 GLY 51 HA3 0.00 0.16 0.55 -0.51 4.01 4.22 2dm1A11 ARG 52 H -0.01 0.28 -0.64 -0.55 8.46 7.53 2dm1A11 ARG 52 HA 0.01 0.13 0.78 -0.75 4.34 4.50 2dm1A11 ARG 52 HB2 -0.02 0.22 0.21 -0.04 1.90 2.27 2dm1A11 ARG 52 HB3 0.00 0.00 0.02 -0.04 1.80 1.78 2dm1A11 ARG 52 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 2dm1A11 ARG 52 HG3 0.01 0.01 -0.03 -0.04 1.67 1.61 2dm1A11 ARG 52 HD2 -0.00 0.11 -0.20 -0.04 3.22 3.09 2dm1A11 ARG 52 HD3 -0.01 0.07 0.08 -0.04 3.22 3.32 2dm1A11 ILE 53 H 0.01 0.21 0.22 -0.55 8.25 8.14 2dm1A11 ILE 53 HA -0.00 0.21 0.99 -0.75 4.18 4.62 2dm1A11 ILE 53 HB 0.00 -0.01 0.08 -0.04 1.89 1.92 2dm1A11 ILE 53 HG12 0.07 0.10 -0.00 -0.04 1.49 1.61 2dm1A11 ILE 53 HG13 0.03 -0.12 -0.41 -0.04 1.21 0.66 2dm1A11 ILE 53 HG23 -0.04 0.04 0.03 -0.04 0.93 0.92 2dm1A11 ILE 53 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 2dm1A11 GLY 54 H -0.06 0.25 0.19 -0.55 8.43 8.26 2dm1A11 GLY 54 HA2 -0.07 0.03 0.32 -0.51 4.01 3.78 2dm1A11 GLY 54 HA3 0.10 0.32 0.45 -0.51 4.01 4.37 2dm1A11 TRP 55 H 0.39 0.67 0.19 -0.55 7.97 8.68 2dm1A11 TRP 55 HA 0.33 0.22 0.78 -0.75 4.62 5.20 2dm1A11 TRP 55 HB2 0.29 -0.08 -0.03 -0.04 3.23 3.38 2dm1A11 TRP 55 HB3 0.43 -0.00 -0.09 -0.04 3.23 3.53 2dm1A11 TRP 55 HD1 0.11 0.06 -0.06 -0.04 7.22 7.30 2dm1A11 TRP 55 HE1 0.07 0.00 -0.04 -0.04 10.20 10.19 2dm1A11 TRP 55 HE3 0.21 0.09 -0.43 -0.04 7.59 7.42 2dm1A11 TRP 55 HZ2 0.07 0.01 -0.07 -0.04 7.44 7.41 2dm1A11 TRP 55 HZ3 0.16 0.20 -0.49 -0.04 7.13 6.95 2dm1A11 TRP 55 HH2 0.10 0.05 -0.13 -0.04 7.19 7.16 2dm1A11 PHE 56 H 0.29 0.53 0.29 -0.55 8.34 8.91 2dm1A11 PHE 56 HA -0.38 0.16 0.91 -0.75 4.62 4.55 2dm1A11 PHE 56 HB2 -0.33 0.07 -0.05 -0.04 3.15 2.80 2dm1A11 PHE 56 HB3 -0.06 0.02 -0.23 -0.04 3.06 2.75 2dm1A11 PHE 56 HD2 -0.07 0.13 -0.15 -0.04 7.28 7.15 2dm1A11 PHE 56 HE2 0.02 -0.07 -0.29 -0.04 7.38 7.00 2dm1A11 PHE 56 HZ 0.08 -0.04 -0.31 -0.04 7.32 7.01 2dm1A11 PRO 57 HA -2.10 0.13 0.54 -0.51 4.44 2.51 2dm1A11 PRO 57 HB2 -0.54 -0.12 0.04 -0.04 2.28 1.61 2dm1A11 PRO 57 HB3 -1.51 0.09 0.09 -0.04 2.02 0.64 2dm1A11 PRO 57 HG2 -0.79 -0.01 0.11 -0.04 2.03 1.29 2dm1A11 PRO 57 HG3 -1.19 0.07 0.06 -0.04 2.03 0.94 2dm1A11 PRO 57 HD2 -1.02 0.17 0.20 -0.04 3.68 2.98 2dm1A11 PRO 57 HD3 -1.85 0.15 0.15 -0.04 3.65 2.05 2dm1A11 SER 58 H -0.95 0.44 0.32 -0.55 8.46 7.72 2dm1A11 SER 58 HA -0.45 0.08 0.31 -0.75 4.49 3.67 2dm1A11 SER 58 HB2 -0.96 0.00 0.04 -0.04 3.95 2.99 2dm1A11 SER 58 HB3 -1.97 -0.00 0.05 -0.04 3.93 1.96 2dm1A11 THR 59 H -0.37 0.03 -0.33 -0.55 8.28 7.06 2dm1A11 THR 59 HA -0.15 0.13 0.46 -0.75 4.39 4.08 2dm1A11 THR 59 HB -0.21 0.03 -0.04 -0.04 4.32 4.06 2dm1A11 THR 59 HG23 -0.12 0.01 0.04 -0.04 1.22 1.10 2dm1A11 TYR 60 H 0.00 0.22 -0.41 -0.55 8.29 7.55 2dm1A11 TYR 60 HA 0.07 0.13 0.61 -0.75 4.56 4.62 2dm1A11 TYR 60 HB2 -0.26 0.10 0.07 -0.04 3.06 2.93 2dm1A11 TYR 60 HB3 0.01 -0.01 0.14 -0.04 2.98 3.08 2dm1A11 TYR 60 HD2 -0.08 -0.06 -0.14 -0.04 7.15 6.84 2dm1A11 TYR 60 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 2dm1A11 VAL 61 H 0.04 0.44 -0.77 -0.55 8.24 7.40 2dm1A11 VAL 61 HA 0.09 0.03 0.57 -0.75 4.13 4.07 2dm1A11 VAL 61 HB 0.17 -0.14 -0.30 -0.04 2.12 1.82 2dm1A11 VAL 61 HG13 0.21 -0.02 -0.38 -0.04 0.97 0.74 2dm1A11 VAL 61 HG23 0.16 -0.03 -0.22 -0.04 0.95 0.82 2dm1A11 GLU 62 H 0.06 0.55 0.25 -0.55 8.60 8.92 2dm1A11 GLU 62 HA 0.06 0.21 1.02 -0.75 4.29 4.83 2dm1A11 GLU 62 HB2 0.02 0.03 -0.04 -0.04 2.09 2.05 2dm1A11 GLU 62 HB3 0.01 -0.04 0.15 -0.04 1.99 2.06 2dm1A11 GLU 62 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 2dm1A11 GLU 62 HG3 0.03 0.08 -0.30 -0.04 2.34 2.10 2dm1A11 GLU 63 H 0.10 0.19 0.12 -0.55 8.60 8.47 2dm1A11 GLU 63 HA 0.09 0.20 0.72 -0.75 4.29 4.55 2dm1A11 GLU 63 HB2 0.10 -0.04 0.20 -0.04 2.09 2.31 2dm1A11 GLU 63 HB3 0.05 0.07 0.08 -0.04 1.99 2.15 2dm1A11 GLU 63 HG2 0.22 -0.02 -0.10 -0.04 2.34 2.41 2dm1A11 GLU 63 HG3 0.32 0.02 0.02 -0.04 2.34 2.65 2dm1A11 GLU 64 H 0.03 0.38 0.44 -0.55 8.60 8.90 2dm1A11 GLU 64 HA 0.01 -0.01 0.33 -0.75 4.29 3.87 2dm1A11 GLU 64 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2dm1A11 GLU 64 HB3 -0.00 0.04 -0.00 -0.04 1.99 1.98 2dm1A11 GLU 64 HG2 0.01 0.01 0.05 -0.04 2.34 2.36 2dm1A11 GLU 64 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.24 2dm1A11 GLY 65 H 0.00 0.18 0.07 -0.55 8.43 8.14 2dm1A11 GLY 65 HA2 -0.00 0.03 0.39 -0.51 4.01 3.93 2dm1A11 GLY 65 HA3 0.01 0.00 0.46 -0.51 4.01 3.97 2dm1A11 ILE 66 H 0.01 0.10 0.12 -0.55 8.25 7.93 2dm1A11 ILE 66 HA 0.00 0.04 0.33 -0.75 4.18 3.80 2dm1A11 ILE 66 HB 0.00 0.01 0.03 -0.04 1.89 1.89 2dm1A11 ILE 66 HG12 0.01 0.03 -0.01 -0.04 1.49 1.47 2dm1A11 ILE 66 HG13 0.00 -0.06 -0.01 -0.04 1.21 1.10 2dm1A11 ILE 66 HG23 0.01 0.01 0.08 -0.04 0.93 0.98 2dm1A11 ILE 66 HD13 0.00 -0.01 -0.33 -0.04 0.88 0.50 2dm1A11 GLN 67 H -0.00 0.12 0.05 -0.55 8.47 8.10 2dm1A11 GLN 67 HA -0.00 0.19 0.94 -0.75 4.36 4.73 2dm1A11 GLN 67 HB2 -0.00 -0.07 0.13 -0.04 2.15 2.16 2dm1A11 GLN 67 HB3 -0.00 0.11 0.02 -0.04 2.02 2.11 2dm1A11 GLN 67 HG2 -0.00 0.00 -0.00 -0.04 2.40 2.36 2dm1A11 GLN 67 HG3 -0.00 0.15 -0.19 -0.04 2.39 2.31 2dm1A11 GLN 67 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 2dm1A11 GLN 67 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 2dm1A11 SER 68 H -0.00 0.15 -0.09 -0.55 8.46 7.97 2dm1A11 SER 68 HA -0.00 -0.05 0.33 -0.75 4.49 4.01 2dm1A11 SER 68 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2dm1A11 SER 68 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 2dm1A11 GLY 69 H -0.00 0.02 0.21 -0.55 8.43 8.11 2dm1A11 GLY 69 HA2 -0.00 -0.07 0.33 -0.51 4.01 3.75 2dm1A11 GLY 69 HA3 -0.00 0.22 0.90 -0.51 4.01 4.62 2dm1A11 PRO 70 HA -0.00 -0.01 0.50 -0.51 4.44 4.41 2dm1A11 PRO 70 HB2 -0.00 0.10 -0.02 -0.04 2.28 2.32 2dm1A11 PRO 70 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 2dm1A11 PRO 70 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 2dm1A11 PRO 70 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 2dm1A11 PRO 70 HD2 -0.00 0.17 0.26 -0.04 3.68 4.07 2dm1A11 PRO 70 HD3 -0.00 0.06 0.19 -0.04 3.65 3.86 2dm1A11 SER 71 H -0.00 0.05 0.21 -0.55 8.46 8.17 2dm1A11 SER 71 HA -0.00 0.19 0.75 -0.75 4.49 4.68 2dm1A11 SER 71 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 2dm1A11 SER 71 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2dm1A11 SER 72 H -0.00 0.17 0.18 -0.55 8.46 8.26 2dm1A11 SER 72 HA -0.00 0.21 0.82 -0.75 4.49 4.77 2dm1A11 SER 72 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.92 2dm1A11 SER 72 HB3 -0.00 -0.06 0.07 -0.04 3.93 3.91 2dm1A11 GLY 73 H -0.00 0.19 0.05 -0.55 8.43 8.12 2dm1A11 GLY 73 HA2 -0.00 0.05 0.18 -0.51 4.01 3.73 2dm1A11 GLY 73 HA3 -0.00 0.26 0.72 -0.51 4.01 4.48