============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 27 1.040 -3.577 -1.124 2.227 -99.200 -91.000 TRP6 27 1.020 -1.813 -0.621 0.761 -99.200 -91.000 TRP 89 1.040 -1.828 13.619 -0.440 -99.200 -91.000 TRP6 89 1.020 -4.018 12.823 -0.155 -99.200 -91.000 HIS 91 0.900 -7.555 16.763 -8.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dncA1 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2dncA1 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 2dncA1 SER 2 H 0.00 0.22 0.11 -0.55 8.46 8.25 2dncA1 SER 2 HA 0.00 0.16 0.80 -0.75 4.49 4.70 2dncA1 SER 2 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 2dncA1 SER 2 HB2 -0.00 0.09 -0.10 -0.04 3.95 3.90 2dncA1 SER 3 H 0.00 0.16 -0.05 -0.55 8.46 8.03 2dncA1 SER 3 HA -0.01 0.08 0.50 -0.75 4.49 4.31 2dncA1 SER 3 HB3 0.01 -0.04 -0.08 -0.04 3.93 3.78 2dncA1 SER 3 HB2 0.01 0.17 0.04 -0.04 3.95 4.12 2dncA1 GLY 4 H -0.01 0.13 0.11 -0.55 8.43 8.11 2dncA1 GLY 4 HA2 0.00 0.16 0.76 -0.51 4.01 4.42 2dncA1 GLY 4 HA3 -0.00 0.01 0.31 -0.51 4.01 3.82 2dncA1 SER 5 H 0.01 0.30 0.23 -0.55 8.46 8.45 2dncA1 SER 5 HA 0.00 0.13 0.58 -0.75 4.49 4.44 2dncA1 SER 5 HB3 0.02 -0.02 -0.11 -0.04 3.93 3.78 2dncA1 SER 5 HB2 0.01 0.12 -0.35 -0.04 3.95 3.69 2dncA1 SER 6 H 0.01 0.20 0.00 -0.55 8.46 8.13 2dncA1 SER 6 HA 0.01 0.18 0.86 -0.75 4.49 4.79 2dncA1 SER 6 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 2dncA1 SER 6 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 2dncA1 GLY 7 H 0.02 0.15 0.03 -0.55 8.43 8.08 2dncA1 GLY 7 HA2 0.03 0.19 0.94 -0.51 4.01 4.65 2dncA1 GLY 7 HA3 0.03 0.05 0.33 -0.51 4.01 3.91 2dncA1 ILE 8 H 0.03 0.50 0.25 -0.55 8.25 8.48 2dncA1 ILE 8 HA 0.02 0.21 0.98 -0.75 4.18 4.64 2dncA1 ILE 8 HB 0.02 -0.10 0.08 -0.04 1.89 1.85 2dncA1 ILE 8 HG13 0.02 -0.04 -0.45 -0.04 1.21 0.70 2dncA1 ILE 8 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2dncA1 ILE 8 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 2dncA1 ILE 8 HG12 0.02 0.07 -0.11 -0.04 1.49 1.42 2dncA1 LYS 9 H 0.02 0.22 0.10 -0.55 8.42 8.21 2dncA1 LYS 9 HA 0.03 0.07 0.68 -0.75 4.32 4.35 2dncA1 LYS 9 HB3 0.02 0.01 0.00 -0.04 1.79 1.79 2dncA1 LYS 9 HG3 0.03 -0.02 -0.23 -0.04 1.46 1.20 2dncA1 LYS 9 HD3 0.02 0.01 -0.11 -0.04 1.68 1.56 2dncA1 LYS 9 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2dncA1 LYS 9 HB2 0.03 0.02 -0.04 -0.04 1.87 1.83 2dncA1 LYS 9 HG2 0.02 -0.02 0.10 -0.04 1.46 1.52 2dncA1 LYS 9 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 2dncA1 LYS 9 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2dncA1 ILE 10 H 0.05 0.57 0.37 -0.55 8.25 8.69 2dncA1 ILE 10 HA 0.05 0.12 0.79 -0.75 4.18 4.38 2dncA1 ILE 10 HB 0.12 -0.01 0.25 -0.04 1.89 2.20 2dncA1 ILE 10 HG13 0.05 0.00 -0.20 -0.04 1.21 1.03 2dncA1 ILE 10 HG23 0.09 0.01 -0.16 -0.04 0.93 0.83 2dncA1 ILE 10 HD13 0.10 -0.05 -0.34 -0.04 0.88 0.55 2dncA1 ILE 10 HG12 0.06 -0.05 -0.15 -0.04 1.49 1.31 2dncA1 LEU 11 H 0.03 0.23 0.12 -0.55 8.37 8.21 2dncA1 LEU 11 HA 0.04 0.38 0.77 -0.75 4.35 4.78 2dncA1 LEU 11 HB3 0.02 -0.12 -0.09 -0.04 1.64 1.41 2dncA1 LEU 11 HG 0.02 0.08 -0.25 -0.04 1.64 1.46 2dncA1 LEU 11 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 2dncA1 LEU 11 HD23 0.03 -0.03 -0.70 -0.04 0.89 0.15 2dncA1 LEU 11 HB2 0.02 0.03 -0.04 -0.04 1.64 1.61 2dncA1 MET 12 H 0.02 0.26 0.22 -0.55 8.47 8.42 2dncA1 MET 12 HA -0.01 0.05 0.36 -0.75 4.52 4.16 2dncA1 MET 12 HB3 0.00 -0.18 0.27 -0.04 2.03 2.08 2dncA1 MET 12 HG3 -0.01 0.12 -0.38 -0.04 2.56 2.24 2dncA1 MET 12 HE3 -0.03 0.05 -0.04 -0.04 2.10 2.03 2dncA1 MET 12 HB2 0.00 0.05 0.12 -0.04 2.15 2.28 2dncA1 MET 12 HG2 -0.01 0.18 -0.20 -0.04 2.63 2.56 2dncA1 PRO 13 HA -0.00 0.12 0.54 -0.51 4.44 4.58 2dncA1 PRO 13 HB3 -0.01 0.06 0.11 -0.04 2.02 2.15 2dncA1 PRO 13 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2dncA1 PRO 13 HD3 -0.01 0.19 0.15 -0.04 3.65 3.93 2dncA1 PRO 13 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 2dncA1 PRO 13 HG2 -0.03 -0.03 0.05 -0.04 2.03 1.97 2dncA1 PRO 13 HD2 -0.04 0.01 0.17 -0.04 3.68 3.79 2dncA1 SER 14 H -0.01 0.16 0.07 -0.55 8.46 8.14 2dncA1 SER 14 HA -0.01 0.12 0.55 -0.75 4.49 4.40 2dncA1 SER 14 HB3 -0.01 0.08 0.12 -0.04 3.93 4.08 2dncA1 SER 14 HB2 -0.01 0.03 0.19 -0.04 3.95 4.13 2dncA1 LEU 15 H -0.02 0.43 -0.49 -0.55 8.37 7.74 2dncA1 LEU 15 HA -0.02 0.03 0.24 -0.75 4.35 3.85 2dncA1 LEU 15 HB3 -0.03 -0.00 -0.07 -0.04 1.64 1.49 2dncA1 LEU 15 HG -0.03 0.02 -0.08 -0.04 1.64 1.51 2dncA1 LEU 15 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.64 2dncA1 LEU 15 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 2dncA1 LEU 15 HB2 -0.03 -0.05 0.01 -0.04 1.64 1.52 2dncA1 SER 16 H -0.02 0.00 -0.26 -0.55 8.46 7.64 2dncA1 SER 16 HA -0.01 0.19 0.59 -0.75 4.49 4.50 2dncA1 SER 16 HB3 -0.01 -0.11 -0.18 -0.04 3.93 3.58 2dncA1 SER 16 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 2dncA1 PRO 17 HA -0.01 0.20 0.54 -0.51 4.44 4.66 2dncA1 PRO 17 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2dncA1 PRO 17 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2dncA1 PRO 17 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 2dncA1 PRO 17 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 2dncA1 PRO 17 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 2dncA1 PRO 17 HD2 -0.01 -0.01 0.17 -0.04 3.68 3.78 2dncA1 THR 18 H -0.01 0.06 -0.21 -0.55 8.28 7.57 2dncA1 THR 18 HA -0.01 0.25 0.68 -0.75 4.39 4.56 2dncA1 THR 18 HB -0.00 0.02 0.11 -0.04 4.32 4.40 2dncA1 THR 18 HG23 -0.00 0.03 -0.24 -0.04 1.22 0.96 2dncA1 MET 19 H -0.01 0.33 -0.24 -0.55 8.47 8.00 2dncA1 MET 19 HA -0.01 0.15 0.96 -0.75 4.52 4.87 2dncA1 MET 19 HB3 -0.01 0.04 -0.01 -0.04 2.03 2.01 2dncA1 MET 19 HG3 -0.01 -0.08 -0.04 -0.04 2.56 2.39 2dncA1 MET 19 HE3 -0.02 -0.01 -0.37 -0.04 2.10 1.65 2dncA1 MET 19 HB2 -0.01 -0.06 0.02 -0.04 2.15 2.05 2dncA1 MET 19 HG2 -0.01 0.03 -0.53 -0.04 2.63 2.08 2dncA1 GLU 20 H -0.01 0.10 0.19 -0.55 8.60 8.34 2dncA1 GLU 20 HA -0.00 0.22 0.82 -0.75 4.29 4.57 2dncA1 GLU 20 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.94 2dncA1 GLU 20 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 2dncA1 GLU 20 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 2dncA1 GLU 20 HG2 -0.00 0.03 -0.16 -0.04 2.34 2.17 2dncA1 GLU 21 H -0.01 0.12 0.14 -0.55 8.60 8.30 2dncA1 GLU 21 HA -0.01 0.27 0.22 -0.75 4.29 4.02 2dncA1 GLU 21 HB3 -0.00 0.13 -0.30 -0.04 1.99 1.78 2dncA1 GLU 21 HG3 -0.01 0.00 -0.15 -0.04 2.34 2.15 2dncA1 GLU 21 HB2 -0.01 -0.16 -0.34 -0.04 2.09 1.55 2dncA1 GLU 21 HG2 -0.01 -0.15 -0.10 -0.04 2.34 2.05 2dncA1 GLY 22 H -0.02 0.32 0.12 -0.55 8.43 8.32 2dncA1 GLY 22 HA2 -0.03 0.38 0.93 -0.51 4.01 4.79 2dncA1 GLY 22 HA3 -0.04 0.02 0.33 -0.51 4.01 3.81 2dncA1 ASN 23 H -0.05 0.13 0.21 -0.55 8.53 8.27 2dncA1 ASN 23 HA -0.03 0.17 0.69 -0.75 4.76 4.83 2dncA1 ASN 23 HB3 -0.02 0.22 0.12 -0.04 2.79 3.06 2dncA1 ASN 23 HD21 -0.03 0.19 -0.05 -0.04 7.03 7.09 2dncA1 ASN 23 HD22 -0.02 0.04 -0.28 -0.04 7.74 7.44 2dncA1 ASN 23 HB2 -0.03 -0.06 0.13 -0.04 2.88 2.88 2dncA1 ILE 24 H -0.06 0.23 0.04 -0.55 8.25 7.92 2dncA1 ILE 24 HA -0.20 0.17 0.57 -0.75 4.18 3.97 2dncA1 ILE 24 HB -0.07 0.08 0.07 -0.04 1.89 1.92 2dncA1 ILE 24 HG13 -0.23 -0.08 -0.13 -0.04 1.21 0.72 2dncA1 ILE 24 HG23 -0.49 -0.02 -0.31 -0.04 0.93 0.07 2dncA1 ILE 24 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.76 2dncA1 ILE 24 HG12 -0.55 -0.01 -0.12 -0.04 1.49 0.76 2dncA1 VAL 25 H -0.13 0.76 0.48 -0.55 8.24 8.80 2dncA1 VAL 25 HA -0.04 0.08 0.48 -0.75 4.13 3.90 2dncA1 VAL 25 HB -0.07 -0.10 0.23 -0.04 2.12 2.14 2dncA1 VAL 25 HG13 -0.03 -0.00 -0.02 -0.04 0.97 0.88 2dncA1 VAL 25 HG23 -0.06 0.03 -0.01 -0.04 0.95 0.87 2dncA1 LYS 26 H -0.12 0.12 0.18 -0.55 8.42 8.05 2dncA1 LYS 26 HA 0.03 0.09 0.60 -0.75 4.32 4.30 2dncA1 LYS 26 HB3 -0.01 -0.05 -0.05 -0.04 1.79 1.64 2dncA1 LYS 26 HG3 0.09 -0.09 0.13 -0.04 1.46 1.54 2dncA1 LYS 26 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2dncA1 LYS 26 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 2dncA1 LYS 26 HB2 0.01 0.14 -0.15 -0.04 1.87 1.83 2dncA1 LYS 26 HG2 0.05 0.12 -0.16 -0.04 1.46 1.43 2dncA1 LYS 26 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 2dncA1 LYS 26 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 2dncA1 TRP 27 H 0.27 0.16 0.17 -0.55 7.97 8.02 2dncA1 TRP 27 HA -0.02 -0.01 0.72 -0.75 4.62 4.56 2dncA1 TRP 27 HB3 -0.03 0.27 0.15 -0.04 3.23 3.58 2dncA1 TRP 27 HD1 -0.02 -0.21 0.11 -0.04 7.22 7.06 2dncA1 TRP 27 HE1 -0.01 0.36 0.10 -0.04 10.20 10.60 2dncA1 TRP 27 HE3 -0.03 0.05 -0.02 -0.04 7.59 7.55 2dncA1 TRP 27 HZ2 -0.01 0.13 0.02 -0.04 7.44 7.54 2dncA1 TRP 27 HZ3 -0.03 -0.03 -0.15 -0.04 7.13 6.88 2dncA1 TRP 27 HH2 -0.02 -0.08 -0.20 -0.04 7.19 6.84 2dncA1 TRP 27 HB2 -0.02 -0.03 0.23 -0.04 3.23 3.36 2dncA1 LEU 28 H 0.12 0.78 0.61 -0.55 8.37 9.33 2dncA1 LEU 28 HA 0.06 0.09 0.66 -0.75 4.35 4.42 2dncA1 LEU 28 HB3 0.03 -0.03 0.04 -0.04 1.64 1.63 2dncA1 LEU 28 HG -0.04 -0.12 -0.22 -0.04 1.64 1.22 2dncA1 LEU 28 HD13 -0.02 -0.03 -0.22 -0.04 0.93 0.62 2dncA1 LEU 28 HD23 0.00 0.01 -0.21 -0.04 0.89 0.65 2dncA1 LEU 28 HB2 0.03 0.14 -0.31 -0.04 1.64 1.46 2dncA1 LYS 29 H 0.31 0.08 0.01 -0.55 8.42 8.26 2dncA1 LYS 29 HA 0.04 0.18 0.88 -0.75 4.32 4.67 2dncA1 LYS 29 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 2dncA1 LYS 29 HG3 0.09 -0.04 -0.01 -0.04 1.46 1.45 2dncA1 LYS 29 HD3 0.01 -0.04 0.10 -0.04 1.68 1.71 2dncA1 LYS 29 HE3 0.02 -0.15 0.04 -0.04 2.99 2.87 2dncA1 LYS 29 HB2 0.18 -0.07 0.03 -0.04 1.87 1.96 2dncA1 LYS 29 HG2 0.06 0.17 -0.50 -0.04 1.46 1.15 2dncA1 LYS 29 HD2 0.01 0.12 0.06 -0.04 1.69 1.83 2dncA1 LYS 29 HE2 0.02 0.07 0.02 -0.04 2.99 3.06 2dncA1 LYS 30 H -0.06 0.15 0.16 -0.55 8.42 8.11 2dncA1 LYS 30 HA -0.16 0.21 0.92 -0.75 4.32 4.54 2dncA1 LYS 30 HB3 -0.12 0.03 0.08 -0.04 1.79 1.74 2dncA1 LYS 30 HG3 -0.03 0.02 -0.10 -0.04 1.46 1.31 2dncA1 LYS 30 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.58 2dncA1 LYS 30 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 2dncA1 LYS 30 HB2 -0.10 -0.01 0.00 -0.04 1.87 1.72 2dncA1 LYS 30 HG2 -0.02 0.02 -0.54 -0.04 1.46 0.87 2dncA1 LYS 30 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.61 2dncA1 LYS 30 HE2 0.02 0.07 -0.11 -0.04 2.99 2.93 2dncA1 GLU 31 H -0.27 0.14 0.12 -0.55 8.60 8.05 2dncA1 GLU 31 HA -0.43 0.13 0.45 -0.75 4.29 3.68 2dncA1 GLU 31 HB3 -0.49 0.18 0.02 -0.04 1.99 1.66 2dncA1 GLU 31 HG3 -0.35 -0.04 -0.03 -0.04 2.34 1.87 2dncA1 GLU 31 HB2 -0.29 -0.05 0.18 -0.04 2.09 1.89 2dncA1 GLU 31 HG2 -0.33 -0.01 -0.23 -0.04 2.34 1.73 2dncA1 GLY 32 H -0.68 0.59 0.31 -0.55 8.43 8.10 2dncA1 GLY 32 HA2 -1.83 -0.02 0.29 -0.51 4.01 1.94 2dncA1 GLY 32 HA3 -1.13 0.14 0.79 -0.51 4.01 3.30 2dncA1 GLU 33 H -0.33 0.38 -0.13 -0.55 8.60 7.98 2dncA1 GLU 33 HA -0.12 0.09 0.60 -0.75 4.29 4.11 2dncA1 GLU 33 HB3 -0.07 0.12 0.13 -0.04 1.99 2.13 2dncA1 GLU 33 HG3 -0.09 -0.06 0.00 -0.04 2.34 2.15 2dncA1 GLU 33 HB2 -0.13 0.15 0.21 -0.04 2.09 2.28 2dncA1 GLU 33 HG2 -0.09 0.02 -0.07 -0.04 2.34 2.15 2dncA1 ALA 34 H -0.05 0.09 0.21 -0.55 8.40 8.10 2dncA1 ALA 34 HA -0.04 0.07 0.60 -0.75 4.34 4.22 2dncA1 ALA 34 HB3 -0.01 0.00 0.07 -0.04 1.41 1.44 2dncA1 VAL 35 H -0.01 0.29 0.32 -0.55 8.24 8.30 2dncA1 VAL 35 HA 0.01 0.15 0.80 -0.75 4.13 4.32 2dncA1 VAL 35 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 2dncA1 VAL 35 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 2dncA1 VAL 35 HG23 -0.00 0.05 -0.26 -0.04 0.95 0.70 2dncA1 SER 36 H 0.01 0.26 0.13 -0.55 8.46 8.32 2dncA1 SER 36 HA 0.01 0.10 0.98 -0.75 4.49 4.83 2dncA1 SER 36 HB3 0.01 0.07 0.02 -0.04 3.93 3.98 2dncA1 SER 36 HB2 0.01 -0.01 0.01 -0.04 3.95 3.91 2dncA1 ALA 37 H 0.01 0.07 -0.14 -0.55 8.40 7.78 2dncA1 ALA 37 HA 0.01 0.08 -0.00 -0.75 4.34 3.68 2dncA1 ALA 37 HB3 0.01 0.02 -0.20 -0.04 1.41 1.20 2dncA1 GLY 38 H 0.00 0.71 0.27 -0.55 8.43 8.87 2dncA1 GLY 38 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 2dncA1 GLY 38 HA3 0.00 0.13 0.73 -0.51 4.01 4.36 2dncA1 ASP 39 H 0.00 0.40 -0.44 -0.55 8.40 7.82 2dncA1 ASP 39 HA 0.00 0.03 0.35 -0.75 4.63 4.26 2dncA1 ASP 39 HB3 0.01 0.09 0.03 -0.04 2.70 2.78 2dncA1 ASP 39 HB2 0.01 0.10 0.14 -0.04 2.71 2.92 2dncA1 ALA 40 H -0.00 0.11 0.17 -0.55 8.40 8.13 2dncA1 ALA 40 HA -0.02 0.12 0.56 -0.75 4.34 4.24 2dncA1 ALA 40 HB3 -0.02 0.00 0.01 -0.04 1.41 1.37 2dncA1 LEU 41 H -0.03 0.86 0.39 -0.55 8.37 9.04 2dncA1 LEU 41 HA 0.08 0.16 0.79 -0.75 4.35 4.64 2dncA1 LEU 41 HB3 0.12 -0.05 -0.05 -0.04 1.64 1.61 2dncA1 LEU 41 HG 0.05 0.02 -0.20 -0.04 1.64 1.47 2dncA1 LEU 41 HD13 0.09 -0.03 -0.16 -0.04 0.93 0.80 2dncA1 LEU 41 HD23 0.14 -0.00 -0.08 -0.04 0.89 0.91 2dncA1 LEU 41 HB2 -0.01 0.19 0.09 -0.04 1.64 1.87 2dncA1 CYS 42 H -0.18 0.33 0.35 -0.55 8.50 8.45 2dncA1 CYS 42 HA -0.20 0.17 0.82 -0.75 4.58 4.61 2dncA1 CYS 42 HB3 -1.22 0.03 -0.03 -0.04 2.97 1.71 2dncA1 CYS 42 HB2 -0.84 0.01 -0.03 -0.04 2.97 2.07 2dncA1 GLU 43 H -0.23 0.41 0.26 -0.55 8.60 8.49 2dncA1 GLU 43 HA -0.12 0.10 1.04 -0.75 4.29 4.55 2dncA1 GLU 43 HB3 -0.08 0.11 0.00 -0.04 1.99 1.99 2dncA1 GLU 43 HG3 -0.07 0.04 -0.03 -0.04 2.34 2.24 2dncA1 GLU 43 HB2 -0.10 -0.16 0.27 -0.04 2.09 2.06 2dncA1 GLU 43 HG2 -0.07 0.00 -0.10 -0.04 2.34 2.13 2dncA1 ILE 44 H -0.11 0.33 0.39 -0.55 8.25 8.30 2dncA1 ILE 44 HA -0.13 0.07 0.72 -0.75 4.18 4.08 2dncA1 ILE 44 HB -0.08 0.02 -0.07 -0.04 1.89 1.72 2dncA1 ILE 44 HG13 -0.11 0.02 -0.12 -0.04 1.21 0.96 2dncA1 ILE 44 HG23 -0.07 -0.04 -0.11 -0.04 0.93 0.68 2dncA1 ILE 44 HD13 -0.17 0.00 -0.14 -0.04 0.88 0.53 2dncA1 ILE 44 HG12 -0.18 -0.11 -0.24 -0.04 1.49 0.92 2dncA1 GLU 45 H -0.07 0.34 0.34 -0.55 8.60 8.66 2dncA1 GLU 45 HA -0.04 0.12 0.82 -0.75 4.29 4.44 2dncA1 GLU 45 HB3 -0.03 -0.08 0.02 -0.04 1.99 1.86 2dncA1 GLU 45 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.26 2dncA1 GLU 45 HB2 -0.05 0.29 0.24 -0.04 2.09 2.53 2dncA1 GLU 45 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 2dncA1 THR 46 H -0.03 0.43 0.26 -0.55 8.28 8.39 2dncA1 THR 46 HA -0.02 0.13 0.77 -0.75 4.39 4.52 2dncA1 THR 46 HB -0.02 -0.08 0.11 -0.04 4.32 4.29 2dncA1 THR 46 HG23 -0.03 0.08 -0.39 -0.04 1.22 0.84 2dncA1 ASP 47 H -0.01 0.15 0.15 -0.55 8.40 8.13 2dncA1 ASP 47 HA -0.01 0.09 0.32 -0.75 4.63 4.27 2dncA1 ASP 47 HB3 -0.01 0.07 -0.05 -0.04 2.70 2.67 2dncA1 ASP 47 HB2 -0.01 -0.07 0.17 -0.04 2.71 2.76 2dncA1 LYS 48 H -0.01 -0.04 -0.17 -0.55 8.42 7.64 2dncA1 LYS 48 HA -0.01 0.06 0.36 -0.75 4.32 3.97 2dncA1 LYS 48 HB3 -0.01 0.05 -0.05 -0.04 1.79 1.74 2dncA1 LYS 48 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 2dncA1 LYS 48 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.63 2dncA1 LYS 48 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2dncA1 LYS 48 HB2 -0.01 -0.10 0.08 -0.04 1.87 1.79 2dncA1 LYS 48 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 2dncA1 LYS 48 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 2dncA1 LYS 48 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 2dncA1 ALA 49 H -0.02 0.13 -0.13 -0.55 8.40 7.84 2dncA1 ALA 49 HA -0.02 0.15 0.34 -0.75 4.34 4.06 2dncA1 ALA 49 HB3 -0.01 0.04 -0.12 -0.04 1.41 1.27 2dncA1 VAL 50 H -0.02 0.17 0.12 -0.55 8.24 7.96 2dncA1 VAL 50 HA -0.03 0.09 0.83 -0.75 4.13 4.26 2dncA1 VAL 50 HB -0.02 0.00 0.10 -0.04 2.12 2.15 2dncA1 VAL 50 HG13 -0.02 -0.00 0.14 -0.04 0.97 1.04 2dncA1 VAL 50 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.82 2dncA1 VAL 51 H -0.04 0.44 0.35 -0.55 8.24 8.44 2dncA1 VAL 51 HA -0.03 0.17 0.92 -0.75 4.13 4.44 2dncA1 VAL 51 HB -0.04 0.03 0.03 -0.04 2.12 2.11 2dncA1 VAL 51 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 2dncA1 VAL 51 HG23 -0.04 0.04 -0.04 -0.04 0.95 0.88 2dncA1 THR 52 H -0.04 0.21 0.21 -0.55 8.28 8.11 2dncA1 THR 52 HA -0.09 -0.00 1.20 -0.75 4.39 4.75 2dncA1 THR 52 HB -0.04 0.02 0.07 -0.04 4.32 4.33 2dncA1 THR 52 HG23 -0.06 0.04 -0.08 -0.04 1.22 1.08 2dncA1 LEU 53 H -0.12 0.95 0.45 -0.55 8.37 9.10 2dncA1 LEU 53 HA -0.06 0.14 0.82 -0.75 4.35 4.49 2dncA1 LEU 53 HB3 -0.15 -0.13 0.15 -0.04 1.64 1.47 2dncA1 LEU 53 HG -0.07 0.01 0.01 -0.04 1.64 1.54 2dncA1 LEU 53 HD13 -0.11 -0.00 -0.08 -0.04 0.93 0.70 2dncA1 LEU 53 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2dncA1 LEU 53 HB2 -0.17 -0.02 0.07 -0.04 1.64 1.48 2dncA1 ASP 54 H -0.03 0.19 0.19 -0.55 8.40 8.21 2dncA1 ASP 54 HA -0.02 0.21 0.69 -0.75 4.63 4.76 2dncA1 ASP 54 HB3 -0.02 0.04 -0.00 -0.04 2.70 2.68 2dncA1 ASP 54 HB2 -0.01 0.02 -0.03 -0.04 2.71 2.65 2dncA1 ALA 55 H 0.00 0.73 0.12 -0.55 8.40 8.71 2dncA1 ALA 55 HA 0.02 0.03 0.48 -0.75 4.34 4.11 2dncA1 ALA 55 HB3 0.02 0.09 -0.11 -0.04 1.41 1.37 2dncA1 SER 56 H 0.02 0.13 0.17 -0.55 8.46 8.22 2dncA1 SER 56 HA 0.01 0.17 0.68 -0.75 4.49 4.59 2dncA1 SER 56 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 2dncA1 SER 56 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 2dncA1 ASP 57 H 0.02 0.10 -0.03 -0.55 8.40 7.94 2dncA1 ASP 57 HA 0.01 0.24 0.78 -0.75 4.63 4.91 2dncA1 ASP 57 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 2dncA1 ASP 57 HB2 0.02 -0.05 -0.14 -0.04 2.71 2.49 2dncA1 ASP 58 H 0.01 0.22 0.12 -0.55 8.40 8.20 2dncA1 ASP 58 HA 0.01 0.18 0.73 -0.75 4.63 4.80 2dncA1 ASP 58 HB3 0.01 -0.13 0.20 -0.04 2.70 2.74 2dncA1 ASP 58 HB2 0.01 0.09 0.11 -0.04 2.71 2.87 2dncA1 GLY 59 H 0.01 0.41 0.24 -0.55 8.43 8.55 2dncA1 GLY 59 HA2 0.01 -0.00 0.48 -0.51 4.01 3.99 2dncA1 GLY 59 HA3 0.01 0.00 0.19 -0.51 4.01 3.70 2dncA1 ILE 60 H 0.02 0.72 0.25 -0.55 8.25 8.69 2dncA1 ILE 60 HA -0.05 0.22 0.91 -0.75 4.18 4.51 2dncA1 ILE 60 HB 0.04 0.14 0.06 -0.04 1.89 2.09 2dncA1 ILE 60 HG13 0.05 -0.12 -0.01 -0.04 1.21 1.09 2dncA1 ILE 60 HG23 -0.10 0.02 -0.35 -0.04 0.93 0.46 2dncA1 ILE 60 HD13 -0.03 0.06 -0.32 -0.04 0.88 0.55 2dncA1 ILE 60 HG12 0.01 -0.15 -0.13 -0.04 1.49 1.18 2dncA1 LEU 61 H -0.14 0.95 0.20 -0.55 8.37 8.83 2dncA1 LEU 61 HA -0.09 0.05 0.43 -0.75 4.35 3.99 2dncA1 LEU 61 HB3 -0.28 -0.14 0.16 -0.04 1.64 1.33 2dncA1 LEU 61 HG -0.04 -0.04 -0.12 -0.04 1.64 1.40 2dncA1 LEU 61 HD13 -0.16 -0.00 -0.33 -0.04 0.93 0.39 2dncA1 LEU 61 HD23 -0.23 -0.01 -0.18 -0.04 0.89 0.43 2dncA1 LEU 61 HB2 -0.15 0.19 0.15 -0.04 1.64 1.79 2dncA1 ALA 62 H -0.04 0.29 0.50 -0.55 8.40 8.60 2dncA1 ALA 62 HA 0.10 -0.02 0.27 -0.75 4.34 3.94 2dncA1 ALA 62 HB3 0.07 -0.04 -0.17 -0.04 1.41 1.23 2dncA1 LYS 63 H -0.06 0.23 0.13 -0.55 8.42 8.16 2dncA1 LYS 63 HA -0.15 0.18 0.53 -0.75 4.32 4.13 2dncA1 LYS 63 HB3 0.05 0.02 -0.34 -0.04 1.79 1.48 2dncA1 LYS 63 HG3 -0.05 0.02 -0.30 -0.04 1.46 1.09 2dncA1 LYS 63 HD3 0.03 0.02 -0.14 -0.04 1.68 1.55 2dncA1 LYS 63 HE3 0.00 -0.15 -0.22 -0.04 2.99 2.59 2dncA1 LYS 63 HB2 0.01 0.09 0.07 -0.04 1.87 2.00 2dncA1 LYS 63 HG2 -0.03 -0.22 -0.38 -0.04 1.46 0.78 2dncA1 LYS 63 HD2 0.01 0.08 -0.12 -0.04 1.69 1.63 2dncA1 LYS 63 HE2 0.02 0.03 -0.13 -0.04 2.99 2.87 2dncA1 ILE 64 H -0.17 0.27 0.04 -0.55 8.25 7.84 2dncA1 ILE 64 HA -0.30 0.13 1.11 -0.75 4.18 4.37 2dncA1 ILE 64 HB -0.46 -0.04 0.07 -0.04 1.89 1.41 2dncA1 ILE 64 HG13 -0.61 -0.08 -0.57 -0.04 1.21 -0.09 2dncA1 ILE 64 HG23 -0.76 0.01 -0.29 -0.04 0.93 -0.15 2dncA1 ILE 64 HD13 -1.14 -0.02 -0.10 -0.04 0.88 -0.41 2dncA1 ILE 64 HG12 -1.51 0.05 -0.08 -0.04 1.49 -0.10 2dncA1 VAL 65 H -0.03 0.06 -0.51 -0.55 8.24 7.22 2dncA1 VAL 65 HA -0.01 0.06 0.36 -0.75 4.13 3.79 2dncA1 VAL 65 HB 0.06 -0.06 -0.48 -0.04 2.12 1.60 2dncA1 VAL 65 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 2dncA1 VAL 65 HG23 0.02 -0.04 -0.25 -0.04 0.95 0.63 2dncA1 VAL 66 H 0.14 0.25 0.12 -0.55 8.24 8.21 2dncA1 VAL 66 HA 0.10 0.16 0.94 -0.75 4.13 4.57 2dncA1 VAL 66 HB 0.21 -0.11 0.19 -0.04 2.12 2.37 2dncA1 VAL 66 HG13 0.12 0.04 -0.11 -0.04 0.97 0.98 2dncA1 VAL 66 HG23 0.08 0.01 -0.15 -0.04 0.95 0.85 2dncA1 GLU 67 H 0.10 0.17 0.08 -0.55 8.60 8.41 2dncA1 GLU 67 HA 0.19 0.08 0.55 -0.75 4.29 4.36 2dncA1 GLU 67 HB3 0.05 -0.05 0.15 -0.04 1.99 2.10 2dncA1 GLU 67 HG3 -0.07 0.04 -0.17 -0.04 2.34 2.10 2dncA1 GLU 67 HB2 0.07 0.05 0.04 -0.04 2.09 2.22 2dncA1 GLU 67 HG2 -0.06 -0.02 0.03 -0.04 2.34 2.25 2dncA1 GLU 68 H 0.44 0.06 0.16 -0.55 8.60 8.71 2dncA1 GLU 68 HA 0.13 0.07 0.36 -0.75 4.29 4.09 2dncA1 GLU 68 HB3 0.32 -0.22 0.08 -0.04 1.99 2.13 2dncA1 GLU 68 HG3 0.11 0.06 0.07 -0.04 2.34 2.54 2dncA1 GLU 68 HB2 0.08 0.34 -0.08 -0.04 2.09 2.39 2dncA1 GLU 68 HG2 0.12 0.04 0.02 -0.04 2.34 2.48 2dncA1 GLY 69 H 0.03 0.65 0.26 -0.55 8.43 8.83 2dncA1 GLY 69 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 2dncA1 GLY 69 HA3 0.04 0.13 0.80 -0.51 4.01 4.47 2dncA1 SER 70 H 0.06 0.21 -0.12 -0.55 8.46 8.07 2dncA1 SER 70 HA 0.03 0.08 0.48 -0.75 4.49 4.32 2dncA1 SER 70 HB3 0.04 -0.13 -0.06 -0.04 3.93 3.73 2dncA1 SER 70 HB2 0.07 0.20 0.06 -0.04 3.95 4.24 2dncA1 LYS 71 H 0.01 0.23 0.21 -0.55 8.42 8.31 2dncA1 LYS 71 HA -0.01 0.09 0.96 -0.75 4.32 4.61 2dncA1 LYS 71 HB3 -0.00 0.09 -0.10 -0.04 1.79 1.73 2dncA1 LYS 71 HG3 0.01 -0.03 0.13 -0.04 1.46 1.53 2dncA1 LYS 71 HD3 -0.00 -0.03 -0.09 -0.04 1.68 1.52 2dncA1 LYS 71 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2dncA1 LYS 71 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.82 2dncA1 LYS 71 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 2dncA1 LYS 71 HD2 0.00 0.03 -0.31 -0.04 1.69 1.36 2dncA1 LYS 71 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2dncA1 ASN 72 H -0.01 0.13 0.12 -0.55 8.53 8.22 2dncA1 ASN 72 HA -0.01 -0.05 0.32 -0.75 4.76 4.27 2dncA1 ASN 72 HB3 0.00 -0.04 0.15 -0.04 2.79 2.87 2dncA1 ASN 72 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 2dncA1 ASN 72 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.66 2dncA1 ASN 72 HB2 0.00 0.26 0.11 -0.04 2.88 3.21 2dncA1 ILE 73 H -0.01 0.60 0.20 -0.55 8.25 8.50 2dncA1 ILE 73 HA 0.01 0.24 0.90 -0.75 4.18 4.58 2dncA1 ILE 73 HB -0.02 -0.20 -0.02 -0.04 1.89 1.62 2dncA1 ILE 73 HG13 -0.01 -0.17 -0.27 -0.04 1.21 0.72 2dncA1 ILE 73 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 2dncA1 ILE 73 HD13 0.03 0.03 -0.19 -0.04 0.88 0.70 2dncA1 ILE 73 HG12 -0.00 -0.01 -0.65 -0.04 1.49 0.78 2dncA1 ARG 74 H 0.00 0.22 -0.01 -0.55 8.46 8.13 2dncA1 ARG 74 HA -0.00 0.22 0.59 -0.75 4.34 4.40 2dncA1 ARG 74 HB3 0.00 -0.03 0.13 -0.04 1.80 1.86 2dncA1 ARG 74 HG3 0.01 0.15 -0.20 -0.04 1.67 1.59 2dncA1 ARG 74 HD3 0.01 0.00 0.04 -0.04 3.22 3.22 2dncA1 ARG 74 HB2 0.00 0.04 0.17 -0.04 1.90 2.07 2dncA1 ARG 74 HG2 0.01 -0.14 0.00 -0.04 1.67 1.49 2dncA1 ARG 74 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2dncA1 LEU 75 H 0.00 0.21 0.16 -0.55 8.37 8.19 2dncA1 LEU 75 HA 0.00 0.11 0.56 -0.75 4.35 4.27 2dncA1 LEU 75 HB3 -0.00 0.06 0.03 -0.04 1.64 1.69 2dncA1 LEU 75 HG -0.00 0.05 -0.07 -0.04 1.64 1.58 2dncA1 LEU 75 HD13 -0.00 0.07 0.01 -0.04 0.93 0.96 2dncA1 LEU 75 HD23 -0.01 -0.04 -0.33 -0.04 0.89 0.48 2dncA1 LEU 75 HB2 0.00 -0.01 0.00 -0.04 1.64 1.59 2dncA1 GLY 76 H 0.01 0.30 0.13 -0.55 8.43 8.32 2dncA1 GLY 76 HA2 0.01 -0.02 0.25 -0.51 4.01 3.74 2dncA1 GLY 76 HA3 0.01 0.10 0.42 -0.51 4.01 4.03 2dncA1 SER 77 H 0.02 -0.03 0.01 -0.55 8.46 7.91 2dncA1 SER 77 HA 0.02 0.23 0.95 -0.75 4.49 4.94 2dncA1 SER 77 HB3 0.03 0.04 -0.09 -0.04 3.93 3.87 2dncA1 SER 77 HB2 0.03 -0.04 -0.06 -0.04 3.95 3.84 2dncA1 LEU 78 H 0.03 0.19 0.07 -0.55 8.37 8.12 2dncA1 LEU 78 HA 0.05 0.33 0.58 -0.75 4.35 4.55 2dncA1 LEU 78 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.57 2dncA1 LEU 78 HG 0.03 0.02 -0.14 -0.04 1.64 1.51 2dncA1 LEU 78 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 2dncA1 LEU 78 HD23 0.04 -0.05 -0.05 -0.04 0.89 0.79 2dncA1 LEU 78 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 2dncA1 ILE 79 H 0.11 0.51 0.42 -0.55 8.25 8.74 2dncA1 ILE 79 HA 0.16 0.13 0.97 -0.75 4.18 4.68 2dncA1 ILE 79 HB 0.44 0.07 0.10 -0.04 1.89 2.46 2dncA1 ILE 79 HG13 0.38 -0.00 -0.15 -0.04 1.21 1.40 2dncA1 ILE 79 HG23 0.09 0.00 -0.23 -0.04 0.93 0.75 2dncA1 ILE 79 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.69 2dncA1 ILE 79 HG12 0.14 0.16 -0.01 -0.04 1.49 1.73 2dncA1 GLY 80 H 0.11 0.22 0.28 -0.55 8.43 8.49 2dncA1 GLY 80 HA2 -0.03 -0.10 0.39 -0.51 4.01 3.77 2dncA1 GLY 80 HA3 -0.02 0.22 0.50 -0.51 4.01 4.20 2dncA1 LEU 81 H -0.03 0.29 0.21 -0.55 8.37 8.29 2dncA1 LEU 81 HA 0.03 0.31 1.13 -0.75 4.35 5.07 2dncA1 LEU 81 HB3 0.03 0.02 -0.06 -0.04 1.64 1.58 2dncA1 LEU 81 HG 0.03 0.12 -0.48 -0.04 1.64 1.27 2dncA1 LEU 81 HD13 0.03 -0.00 -0.16 -0.04 0.93 0.76 2dncA1 LEU 81 HD23 0.03 0.02 -0.13 -0.04 0.89 0.77 2dncA1 LEU 81 HB2 0.02 -0.05 -0.07 -0.04 1.64 1.50 2dncA1 ILE 82 H 0.03 0.49 0.35 -0.55 8.25 8.57 2dncA1 ILE 82 HA 0.00 0.22 1.07 -0.75 4.18 4.71 2dncA1 ILE 82 HB 0.02 0.02 0.01 -0.04 1.89 1.89 2dncA1 ILE 82 HG13 0.03 -0.00 -0.48 -0.04 1.21 0.71 2dncA1 ILE 82 HG23 0.02 -0.04 -0.31 -0.04 0.93 0.57 2dncA1 ILE 82 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.61 2dncA1 ILE 82 HG12 0.01 0.05 -0.37 -0.04 1.49 1.14 2dncA1 VAL 83 H 0.03 0.59 0.30 -0.55 8.24 8.61 2dncA1 VAL 83 HA 0.04 0.12 0.91 -0.75 4.13 4.45 2dncA1 VAL 83 HB 0.09 0.07 -0.11 -0.04 2.12 2.13 2dncA1 VAL 83 HG13 0.08 0.06 -0.22 -0.04 0.97 0.86 2dncA1 VAL 83 HG23 0.14 0.02 -0.07 -0.04 0.95 1.01 2dncA1 GLU 84 H 0.03 0.18 0.13 -0.55 8.60 8.40 2dncA1 GLU 84 HA 0.03 0.01 0.44 -0.75 4.29 4.02 2dncA1 GLU 84 HB3 0.02 0.10 0.04 -0.04 1.99 2.12 2dncA1 GLU 84 HG3 0.02 -0.06 0.09 -0.04 2.34 2.36 2dncA1 GLU 84 HB2 0.03 -0.02 0.15 -0.04 2.09 2.20 2dncA1 GLU 84 HG2 0.02 0.04 0.08 -0.04 2.34 2.43 2dncA1 GLU 85 H 0.03 0.08 0.24 -0.55 8.60 8.40 2dncA1 GLU 85 HA 0.04 0.02 0.39 -0.75 4.29 3.99 2dncA1 GLU 85 HB3 0.03 0.05 0.00 -0.04 1.99 2.03 2dncA1 GLU 85 HG3 0.02 -0.06 0.02 -0.04 2.34 2.28 2dncA1 GLU 85 HB2 0.02 -0.01 0.14 -0.04 2.09 2.21 2dncA1 GLU 85 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2dncA1 GLY 86 H 0.08 0.14 0.10 -0.55 8.43 8.20 2dncA1 GLY 86 HA2 0.05 -0.02 0.37 -0.51 4.01 3.90 2dncA1 GLY 86 HA3 0.04 0.16 0.81 -0.51 4.01 4.50 2dncA1 GLU 87 H 0.05 0.44 -0.29 -0.55 8.60 8.26 2dncA1 GLU 87 HA 0.02 -0.02 0.28 -0.75 4.29 3.82 2dncA1 GLU 87 HB3 0.06 -0.02 -0.24 -0.04 1.99 1.75 2dncA1 GLU 87 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 2dncA1 GLU 87 HB2 0.05 0.25 0.00 -0.04 2.09 2.35 2dncA1 GLU 87 HG2 0.02 0.00 0.02 -0.04 2.34 2.34 2dncA1 ASP 88 H -0.01 0.10 0.08 -0.55 8.40 8.02 2dncA1 ASP 88 HA -0.07 0.11 0.42 -0.75 4.63 4.33 2dncA1 ASP 88 HB3 -0.13 -0.12 -0.54 -0.04 2.70 1.88 2dncA1 ASP 88 HB2 -0.07 -0.06 0.08 -0.04 2.71 2.62 2dncA1 TRP 89 H 0.16 0.33 0.26 -0.55 7.97 8.17 2dncA1 TRP 89 HA 0.01 -0.00 0.21 -0.75 4.62 4.08 2dncA1 TRP 89 HB3 -0.00 0.02 -0.00 -0.04 3.23 3.20 2dncA1 TRP 89 HD1 -0.00 0.06 0.07 -0.04 7.22 7.30 2dncA1 TRP 89 HE1 -0.01 0.02 0.06 -0.04 10.20 10.23 2dncA1 TRP 89 HE3 -0.02 0.09 -0.33 -0.04 7.59 7.29 2dncA1 TRP 89 HZ2 -0.02 -0.01 0.02 -0.04 7.44 7.39 2dncA1 TRP 89 HZ3 -0.04 -0.02 -0.04 -0.04 7.13 7.00 2dncA1 TRP 89 HH2 -0.03 -0.02 -0.02 -0.04 7.19 7.08 2dncA1 TRP 89 HB2 -0.01 0.03 -0.01 -0.04 3.23 3.20 2dncA1 LYS 90 H -1.71 0.02 -0.13 -0.55 8.42 6.04 2dncA1 LYS 90 HA -0.95 0.07 0.34 -0.75 4.32 3.03 2dncA1 LYS 90 HB3 -0.60 0.03 0.03 -0.04 1.79 1.21 2dncA1 LYS 90 HG3 -1.25 -0.00 0.03 -0.04 1.46 0.19 2dncA1 LYS 90 HD3 -0.25 0.01 -0.03 -0.04 1.68 1.37 2dncA1 LYS 90 HE3 -0.10 -0.01 0.00 -0.04 2.99 2.84 2dncA1 LYS 90 HB2 -1.66 -0.05 0.10 -0.04 1.87 0.22 2dncA1 LYS 90 HG2 -0.50 0.03 0.01 -0.04 1.46 0.96 2dncA1 LYS 90 HD2 -0.38 -0.01 0.00 -0.04 1.69 1.26 2dncA1 LYS 90 HE2 -0.12 0.00 0.01 -0.04 2.99 2.84 2dncA1 HIS 91 H -0.25 0.02 -0.30 -0.55 8.41 7.33 2dncA1 HIS 91 HA -0.10 0.08 0.37 -0.75 4.63 4.22 2dncA1 HIS 91 HB3 -0.12 -0.05 -0.07 -0.04 3.20 2.92 2dncA1 HIS 91 HD2 -0.04 0.07 0.13 -0.04 6.97 7.08 2dncA1 HIS 91 HE1 -0.03 -0.04 0.00 -0.04 7.75 7.64 2dncA1 HIS 91 HB2 -0.16 0.01 -0.46 -0.04 3.26 2.61 2dncA1 VAL 92 H -0.20 0.15 0.13 -0.55 8.24 7.77 2dncA1 VAL 92 HA -0.10 0.08 0.80 -0.75 4.13 4.16 2dncA1 VAL 92 HB -0.07 -0.04 0.11 -0.04 2.12 2.08 2dncA1 VAL 92 HG13 -0.11 0.00 -0.03 -0.04 0.97 0.79 2dncA1 VAL 92 HG23 -0.05 0.03 0.06 -0.04 0.95 0.95 2dncA1 SER 93 H -0.08 0.22 0.23 -0.55 8.46 8.29 2dncA1 SER 93 HA -0.09 0.14 0.42 -0.75 4.49 4.21 2dncA1 SER 93 HB3 -0.07 -0.06 -0.18 -0.04 3.93 3.59 2dncA1 SER 93 HB2 -0.13 0.24 0.06 -0.04 3.95 4.08 2dncA1 GLY 94 H -0.04 0.35 0.14 -0.55 8.43 8.33 2dncA1 GLY 94 HA2 -0.03 -0.00 0.28 -0.51 4.01 3.75 2dncA1 GLY 94 HA3 -0.03 0.13 0.73 -0.51 4.01 4.33 2dncA1 PRO 95 HA -0.02 0.12 0.55 -0.51 4.44 4.58 2dncA1 PRO 95 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2dncA1 PRO 95 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 2dncA1 PRO 95 HD3 -0.02 0.13 0.23 -0.04 3.65 3.95 2dncA1 PRO 95 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.24 2dncA1 PRO 95 HG2 -0.01 0.01 0.12 -0.04 2.03 2.10 2dncA1 PRO 95 HD2 -0.02 0.15 0.24 -0.04 3.68 4.00 2dncA1 SER 96 H -0.02 0.15 0.01 -0.55 8.46 8.06 2dncA1 SER 96 HA -0.01 0.17 0.83 -0.75 4.49 4.73 2dncA1 SER 96 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.82 2dncA1 SER 96 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.95 2dncA1 SER 97 H -0.01 0.10 0.05 -0.55 8.46 8.04 2dncA1 SER 97 HA -0.02 -0.03 0.33 -0.75 4.49 4.02 2dncA1 SER 97 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 2dncA1 SER 97 HB2 -0.02 0.25 0.05 -0.04 3.95 4.18 2dncA1 GLY 98 H -0.02 0.06 -0.06 -0.55 8.43 7.86 2dncA1 GLY 98 HA2 -0.03 0.03 0.12 -0.51 4.01 3.62 2dncA1 GLY 98 HA3 -0.05 0.21 0.35 -0.51 4.01 4.00