============================================================================= 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 -3.490 -1.148 2.351 -99.200 -91.000 TRP6 27 1.020 -1.881 -0.459 0.785 -99.200 -91.000 TRP 89 1.040 -0.843 13.705 -0.725 -99.200 -91.000 TRP6 89 1.020 -2.809 12.661 0.024 -99.200 -91.000 HIS 91 0.900 -9.706 12.981 -3.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dncA12 GLY 1 HA2 0.00 -0.02 0.17 -0.51 4.01 3.66 2dncA12 GLY 1 HA3 0.00 -0.14 0.23 -0.51 4.01 3.59 2dncA12 SER 2 H 0.00 0.02 0.05 -0.55 8.46 7.98 2dncA12 SER 2 HA 0.01 -0.02 0.32 -0.75 4.49 4.04 2dncA12 SER 2 HB3 0.01 0.21 0.01 -0.04 3.93 4.12 2dncA12 SER 2 HB2 0.01 0.01 -0.23 -0.04 3.95 3.70 2dncA12 SER 3 H 0.01 0.16 0.01 -0.55 8.46 8.09 2dncA12 SER 3 HA 0.01 0.20 0.79 -0.75 4.49 4.74 2dncA12 SER 3 HB3 0.01 -0.03 0.00 -0.04 3.93 3.87 2dncA12 SER 3 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2dncA12 GLY 4 H 0.02 0.26 -0.13 -0.55 8.43 8.03 2dncA12 GLY 4 HA2 0.02 -0.02 0.40 -0.51 4.01 3.90 2dncA12 GLY 4 HA3 0.03 0.05 0.27 -0.51 4.01 3.84 2dncA12 SER 5 H 0.02 -0.04 0.08 -0.55 8.46 7.98 2dncA12 SER 5 HA 0.02 0.29 0.98 -0.75 4.49 5.02 2dncA12 SER 5 HB3 0.01 0.07 0.00 -0.04 3.93 3.97 2dncA12 SER 5 HB2 0.01 -0.10 0.11 -0.04 3.95 3.94 2dncA12 SER 6 H 0.02 -0.04 0.14 -0.55 8.46 8.04 2dncA12 SER 6 HA 0.02 0.10 0.42 -0.75 4.49 4.27 2dncA12 SER 6 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 2dncA12 SER 6 HB2 0.02 -0.11 0.18 -0.04 3.95 4.01 2dncA12 GLY 7 H 0.03 -0.08 -0.07 -0.55 8.43 7.76 2dncA12 GLY 7 HA2 0.03 -0.02 0.35 -0.51 4.01 3.87 2dncA12 GLY 7 HA3 0.04 0.03 0.29 -0.51 4.01 3.86 2dncA12 ILE 8 H 0.03 0.75 0.24 -0.55 8.25 8.73 2dncA12 ILE 8 HA 0.02 0.27 0.87 -0.75 4.18 4.59 2dncA12 ILE 8 HB 0.02 -0.13 0.05 -0.04 1.89 1.79 2dncA12 ILE 8 HG13 0.02 0.04 -0.25 -0.04 1.21 0.97 2dncA12 ILE 8 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.72 2dncA12 ILE 8 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.68 2dncA12 ILE 8 HG12 0.02 0.07 -0.07 -0.04 1.49 1.47 2dncA12 LYS 9 H 0.03 0.31 0.04 -0.55 8.42 8.24 2dncA12 LYS 9 HA 0.04 0.02 0.61 -0.75 4.32 4.23 2dncA12 LYS 9 HB3 0.03 0.12 -0.04 -0.04 1.79 1.86 2dncA12 LYS 9 HG3 0.03 -0.07 -0.15 -0.04 1.46 1.22 2dncA12 LYS 9 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.54 2dncA12 LYS 9 HE3 0.02 0.08 0.04 -0.04 2.99 3.09 2dncA12 LYS 9 HB2 0.03 -0.02 -0.06 -0.04 1.87 1.78 2dncA12 LYS 9 HG2 0.02 -0.00 0.11 -0.04 1.46 1.55 2dncA12 LYS 9 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 2dncA12 LYS 9 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 2dncA12 ILE 10 H 0.06 0.75 0.42 -0.55 8.25 8.93 2dncA12 ILE 10 HA 0.04 0.09 0.65 -0.75 4.18 4.21 2dncA12 ILE 10 HB 0.13 -0.12 0.30 -0.04 1.89 2.16 2dncA12 ILE 10 HG13 0.07 0.11 -0.09 -0.04 1.21 1.26 2dncA12 ILE 10 HG23 0.08 0.01 -0.13 -0.04 0.93 0.85 2dncA12 ILE 10 HD13 0.14 -0.03 -0.25 -0.04 0.88 0.71 2dncA12 ILE 10 HG12 0.06 -0.03 -0.14 -0.04 1.49 1.33 2dncA12 LEU 11 H 0.03 0.24 0.14 -0.55 8.37 8.24 2dncA12 LEU 11 HA 0.03 0.38 0.65 -0.75 4.35 4.67 2dncA12 LEU 11 HB3 0.02 -0.09 -0.07 -0.04 1.64 1.46 2dncA12 LEU 11 HG 0.02 0.12 -0.14 -0.04 1.64 1.61 2dncA12 LEU 11 HD13 0.02 0.00 -0.08 -0.04 0.93 0.82 2dncA12 LEU 11 HD23 0.03 -0.01 -0.54 -0.04 0.89 0.32 2dncA12 LEU 11 HB2 0.02 -0.00 -0.00 -0.04 1.64 1.61 2dncA12 MET 12 H 0.02 0.29 0.24 -0.55 8.47 8.47 2dncA12 MET 12 HA -0.01 0.05 0.35 -0.75 4.52 4.17 2dncA12 MET 12 HB3 0.00 -0.20 0.23 -0.04 2.03 2.02 2dncA12 MET 12 HG3 -0.01 0.15 -0.39 -0.04 2.56 2.27 2dncA12 MET 12 HE3 -0.02 0.02 -0.10 -0.04 2.10 1.96 2dncA12 MET 12 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 2dncA12 MET 12 HG2 -0.01 0.11 -0.23 -0.04 2.63 2.46 2dncA12 PRO 13 HA -0.01 0.12 0.51 -0.51 4.44 4.56 2dncA12 PRO 13 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2dncA12 PRO 13 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 2dncA12 PRO 13 HD3 -0.02 0.24 0.18 -0.04 3.65 4.01 2dncA12 PRO 13 HB2 -0.02 0.00 -0.04 -0.04 2.28 2.18 2dncA12 PRO 13 HG2 -0.04 -0.05 0.05 -0.04 2.03 1.95 2dncA12 PRO 13 HD2 -0.04 -0.00 0.16 -0.04 3.68 3.76 2dncA12 SER 14 H -0.01 0.17 0.06 -0.55 8.46 8.13 2dncA12 SER 14 HA -0.01 0.12 0.53 -0.75 4.49 4.37 2dncA12 SER 14 HB3 -0.01 0.00 0.07 -0.04 3.93 3.96 2dncA12 SER 14 HB2 -0.01 0.17 0.15 -0.04 3.95 4.22 2dncA12 LEU 15 H -0.02 0.43 -0.49 -0.55 8.37 7.74 2dncA12 LEU 15 HA -0.02 0.03 0.24 -0.75 4.35 3.84 2dncA12 LEU 15 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 2dncA12 LEU 15 HG -0.04 0.05 -0.08 -0.04 1.64 1.54 2dncA12 LEU 15 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.66 2dncA12 LEU 15 HD23 -0.04 0.03 0.00 -0.04 0.89 0.84 2dncA12 LEU 15 HB2 -0.03 -0.07 0.03 -0.04 1.64 1.53 2dncA12 SER 16 H -0.02 0.01 -0.20 -0.55 8.46 7.70 2dncA12 SER 16 HA -0.01 0.18 0.58 -0.75 4.49 4.48 2dncA12 SER 16 HB3 -0.01 -0.11 -0.16 -0.04 3.93 3.62 2dncA12 SER 16 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.91 2dncA12 PRO 17 HA -0.01 0.20 0.54 -0.51 4.44 4.66 2dncA12 PRO 17 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 2dncA12 PRO 17 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 2dncA12 PRO 17 HD3 -0.01 0.20 0.25 -0.04 3.65 4.05 2dncA12 PRO 17 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 2dncA12 PRO 17 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 2dncA12 PRO 17 HD2 -0.01 -0.01 0.18 -0.04 3.68 3.80 2dncA12 THR 18 H -0.01 0.04 -0.23 -0.55 8.28 7.54 2dncA12 THR 18 HA -0.00 0.26 0.72 -0.75 4.39 4.62 2dncA12 THR 18 HB -0.00 0.01 0.13 -0.04 4.32 4.42 2dncA12 THR 18 HG23 -0.00 0.03 -0.20 -0.04 1.22 1.01 2dncA12 MET 19 H -0.01 0.32 -0.28 -0.55 8.47 7.96 2dncA12 MET 19 HA -0.01 0.16 0.92 -0.75 4.52 4.83 2dncA12 MET 19 HB3 -0.01 0.08 -0.01 -0.04 2.03 2.04 2dncA12 MET 19 HG3 -0.01 -0.12 0.05 -0.04 2.56 2.43 2dncA12 MET 19 HE3 -0.02 0.01 -0.26 -0.04 2.10 1.79 2dncA12 MET 19 HB2 -0.01 -0.06 0.03 -0.04 2.15 2.06 2dncA12 MET 19 HG2 -0.01 0.05 -0.58 -0.04 2.63 2.05 2dncA12 GLU 20 H -0.01 0.06 0.21 -0.55 8.60 8.32 2dncA12 GLU 20 HA -0.00 0.26 0.95 -0.75 4.29 4.74 2dncA12 GLU 20 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.91 2dncA12 GLU 20 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 2dncA12 GLU 20 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.10 2dncA12 GLU 20 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 2dncA12 GLU 21 H -0.01 0.08 0.20 -0.55 8.60 8.33 2dncA12 GLU 21 HA -0.00 0.34 0.40 -0.75 4.29 4.27 2dncA12 GLU 21 HB3 0.00 0.11 -0.42 -0.04 1.99 1.64 2dncA12 GLU 21 HG3 -0.00 0.00 -0.14 -0.04 2.34 2.16 2dncA12 GLU 21 HB2 -0.00 -0.18 -0.23 -0.04 2.09 1.64 2dncA12 GLU 21 HG2 -0.00 -0.16 -0.28 -0.04 2.34 1.85 2dncA12 GLY 22 H -0.01 0.43 0.25 -0.55 8.43 8.55 2dncA12 GLY 22 HA2 -0.02 0.38 0.95 -0.51 4.01 4.80 2dncA12 GLY 22 HA3 -0.03 0.00 0.33 -0.51 4.01 3.81 2dncA12 ASN 23 H -0.04 0.10 0.22 -0.55 8.53 8.26 2dncA12 ASN 23 HA -0.01 0.14 0.66 -0.75 4.76 4.79 2dncA12 ASN 23 HB3 -0.01 0.24 0.16 -0.04 2.79 3.14 2dncA12 ASN 23 HD21 -0.02 0.14 -0.05 -0.04 7.03 7.05 2dncA12 ASN 23 HD22 -0.01 0.06 -0.28 -0.04 7.74 7.47 2dncA12 ASN 23 HB2 -0.02 -0.05 0.11 -0.04 2.88 2.88 2dncA12 ILE 24 H -0.03 0.21 0.03 -0.55 8.25 7.91 2dncA12 ILE 24 HA -0.16 0.20 0.61 -0.75 4.18 4.08 2dncA12 ILE 24 HB -0.00 0.10 0.07 -0.04 1.89 2.02 2dncA12 ILE 24 HG13 -0.19 -0.09 -0.16 -0.04 1.21 0.72 2dncA12 ILE 24 HG23 -0.41 -0.02 -0.37 -0.04 0.93 0.09 2dncA12 ILE 24 HD13 0.04 0.03 -0.12 -0.04 0.88 0.79 2dncA12 ILE 24 HG12 -0.47 -0.01 -0.15 -0.04 1.49 0.82 2dncA12 VAL 25 H -0.10 0.78 0.47 -0.55 8.24 8.84 2dncA12 VAL 25 HA -0.02 0.10 0.53 -0.75 4.13 3.98 2dncA12 VAL 25 HB -0.05 -0.09 0.21 -0.04 2.12 2.15 2dncA12 VAL 25 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.89 2dncA12 VAL 25 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 2dncA12 LYS 26 H -0.10 0.13 0.23 -0.55 8.42 8.13 2dncA12 LYS 26 HA 0.08 0.12 0.63 -0.75 4.32 4.39 2dncA12 LYS 26 HB3 0.00 -0.05 -0.07 -0.04 1.79 1.64 2dncA12 LYS 26 HG3 0.10 -0.10 0.13 -0.04 1.46 1.54 2dncA12 LYS 26 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2dncA12 LYS 26 HE3 0.04 0.07 -0.05 -0.04 2.99 3.01 2dncA12 LYS 26 HB2 0.02 0.13 -0.15 -0.04 1.87 1.83 2dncA12 LYS 26 HG2 0.06 0.08 -0.23 -0.04 1.46 1.32 2dncA12 LYS 26 HD2 0.05 0.01 0.02 -0.04 1.69 1.72 2dncA12 LYS 26 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 2dncA12 TRP 27 H 0.30 0.19 0.16 -0.55 7.97 8.07 2dncA12 TRP 27 HA -0.01 0.01 0.85 -0.75 4.62 4.71 2dncA12 TRP 27 HB3 -0.02 0.32 0.15 -0.04 3.23 3.64 2dncA12 TRP 27 HD1 -0.00 -0.15 -0.03 -0.04 7.22 7.00 2dncA12 TRP 27 HE1 -0.00 0.22 -0.15 -0.04 10.20 10.23 2dncA12 TRP 27 HE3 -0.02 0.04 -0.07 -0.04 7.59 7.50 2dncA12 TRP 27 HZ2 -0.00 0.19 -0.02 -0.04 7.44 7.57 2dncA12 TRP 27 HZ3 -0.02 -0.04 -0.16 -0.04 7.13 6.87 2dncA12 TRP 27 HH2 -0.01 -0.11 -0.28 -0.04 7.19 6.75 2dncA12 TRP 27 HB2 -0.01 -0.04 0.24 -0.04 3.23 3.38 2dncA12 LEU 28 H 0.03 0.51 0.56 -0.55 8.37 8.92 2dncA12 LEU 28 HA 0.05 0.04 0.48 -0.75 4.35 4.17 2dncA12 LEU 28 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 2dncA12 LEU 28 HG -0.06 -0.12 -0.26 -0.04 1.64 1.16 2dncA12 LEU 28 HD13 -0.03 0.00 -0.20 -0.04 0.93 0.66 2dncA12 LEU 28 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.63 2dncA12 LEU 28 HB2 0.01 0.14 -0.30 -0.04 1.64 1.45 2dncA12 LYS 29 H 0.29 0.08 -0.15 -0.55 8.42 8.09 2dncA12 LYS 29 HA 0.06 0.18 0.90 -0.75 4.32 4.71 2dncA12 LYS 29 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 2dncA12 LYS 29 HG3 0.07 -0.03 0.00 -0.04 1.46 1.46 2dncA12 LYS 29 HD3 0.00 -0.04 0.08 -0.04 1.68 1.68 2dncA12 LYS 29 HE3 0.01 -0.14 0.05 -0.04 2.99 2.87 2dncA12 LYS 29 HB2 0.21 -0.06 0.01 -0.04 1.87 1.98 2dncA12 LYS 29 HG2 0.05 0.13 -0.48 -0.04 1.46 1.12 2dncA12 LYS 29 HD2 0.00 0.12 0.06 -0.04 1.69 1.84 2dncA12 LYS 29 HE2 0.01 0.09 -0.00 -0.04 2.99 3.05 2dncA12 LYS 30 H -0.03 0.14 0.16 -0.55 8.42 8.13 2dncA12 LYS 30 HA -0.08 0.21 0.92 -0.75 4.32 4.61 2dncA12 LYS 30 HB3 -0.06 0.01 0.10 -0.04 1.79 1.81 2dncA12 LYS 30 HG3 -0.00 0.01 -0.09 -0.04 1.46 1.34 2dncA12 LYS 30 HD3 0.02 0.04 -0.04 -0.04 1.68 1.66 2dncA12 LYS 30 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2dncA12 LYS 30 HB2 -0.05 -0.01 0.00 -0.04 1.87 1.76 2dncA12 LYS 30 HG2 0.02 0.01 -0.57 -0.04 1.46 0.88 2dncA12 LYS 30 HD2 -0.03 -0.04 0.06 -0.04 1.69 1.64 2dncA12 LYS 30 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2dncA12 GLU 31 H -0.14 0.14 0.13 -0.55 8.60 8.18 2dncA12 GLU 31 HA -0.29 0.11 0.47 -0.75 4.29 3.83 2dncA12 GLU 31 HB3 0.01 0.18 0.03 -0.04 1.99 2.17 2dncA12 GLU 31 HG3 -0.27 -0.03 -0.04 -0.04 2.34 1.96 2dncA12 GLU 31 HB2 -0.04 -0.05 0.19 -0.04 2.09 2.14 2dncA12 GLU 31 HG2 -0.19 -0.03 -0.23 -0.04 2.34 1.85 2dncA12 GLY 32 H -0.75 0.71 0.37 -0.55 8.43 8.22 2dncA12 GLY 32 HA2 -3.18 -0.03 0.28 -0.51 4.01 0.57 2dncA12 GLY 32 HA3 -1.25 0.13 0.79 -0.51 4.01 3.17 2dncA12 GLU 33 H -0.37 0.36 -0.12 -0.55 8.60 7.92 2dncA12 GLU 33 HA -0.19 0.11 0.65 -0.75 4.29 4.10 2dncA12 GLU 33 HB3 -0.09 0.12 0.13 -0.04 1.99 2.12 2dncA12 GLU 33 HG3 -0.08 -0.06 -0.02 -0.04 2.34 2.15 2dncA12 GLU 33 HB2 -0.13 0.14 0.19 -0.04 2.09 2.25 2dncA12 GLU 33 HG2 -0.10 0.02 -0.09 -0.04 2.34 2.14 2dncA12 ALA 34 H -0.09 0.09 0.22 -0.55 8.40 8.06 2dncA12 ALA 34 HA -0.10 0.12 0.72 -0.75 4.34 4.33 2dncA12 ALA 34 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 2dncA12 VAL 35 H -0.03 0.40 0.43 -0.55 8.24 8.48 2dncA12 VAL 35 HA -0.01 0.17 0.78 -0.75 4.13 4.32 2dncA12 VAL 35 HB -0.01 -0.11 0.02 -0.04 2.12 1.97 2dncA12 VAL 35 HG13 0.02 0.01 -0.13 -0.04 0.97 0.82 2dncA12 VAL 35 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.62 2dncA12 SER 36 H -0.00 0.28 0.11 -0.55 8.46 8.31 2dncA12 SER 36 HA -0.00 0.11 0.97 -0.75 4.49 4.82 2dncA12 SER 36 HB3 -0.00 0.06 0.03 -0.04 3.93 3.98 2dncA12 SER 36 HB2 -0.00 -0.00 -0.00 -0.04 3.95 3.90 2dncA12 ALA 37 H -0.00 0.09 -0.08 -0.55 8.40 7.86 2dncA12 ALA 37 HA -0.00 0.08 -0.04 -0.75 4.34 3.62 2dncA12 ALA 37 HB3 -0.00 0.03 -0.14 -0.04 1.41 1.25 2dncA12 GLY 38 H -0.01 0.66 0.22 -0.55 8.43 8.76 2dncA12 GLY 38 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2dncA12 GLY 38 HA3 -0.01 0.14 0.70 -0.51 4.01 4.34 2dncA12 ASP 39 H -0.01 0.39 -0.50 -0.55 8.40 7.73 2dncA12 ASP 39 HA -0.01 0.03 0.41 -0.75 4.63 4.30 2dncA12 ASP 39 HB3 -0.00 0.10 0.01 -0.04 2.70 2.77 2dncA12 ASP 39 HB2 -0.00 0.10 0.15 -0.04 2.71 2.92 2dncA12 ALA 40 H -0.01 0.09 0.18 -0.55 8.40 8.11 2dncA12 ALA 40 HA -0.04 0.11 0.45 -0.75 4.34 4.11 2dncA12 ALA 40 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 2dncA12 LEU 41 H -0.07 0.96 0.45 -0.55 8.37 9.17 2dncA12 LEU 41 HA 0.03 0.18 0.84 -0.75 4.35 4.65 2dncA12 LEU 41 HB3 0.00 -0.05 -0.06 -0.04 1.64 1.49 2dncA12 LEU 41 HG 0.01 0.08 -0.20 -0.04 1.64 1.49 2dncA12 LEU 41 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.75 2dncA12 LEU 41 HD23 0.10 -0.00 -0.07 -0.04 0.89 0.87 2dncA12 LEU 41 HB2 -0.08 0.09 0.05 -0.04 1.64 1.66 2dncA12 CYS 42 H -0.21 0.25 0.35 -0.55 8.50 8.34 2dncA12 CYS 42 HA -0.22 0.09 0.87 -0.75 4.58 4.57 2dncA12 CYS 42 HB3 -1.27 0.04 -0.09 -0.04 2.97 1.61 2dncA12 CYS 42 HB2 -0.80 0.06 0.06 -0.04 2.97 2.24 2dncA12 GLU 43 H -0.24 0.41 0.31 -0.55 8.60 8.54 2dncA12 GLU 43 HA -0.12 0.15 1.20 -0.75 4.29 4.77 2dncA12 GLU 43 HB3 -0.07 0.13 0.03 -0.04 1.99 2.04 2dncA12 GLU 43 HG3 -0.07 -0.00 -0.08 -0.04 2.34 2.15 2dncA12 GLU 43 HB2 -0.09 -0.21 0.28 -0.04 2.09 2.04 2dncA12 GLU 43 HG2 -0.07 0.03 -0.09 -0.04 2.34 2.17 2dncA12 ILE 44 H -0.11 0.30 0.12 -0.55 8.25 8.01 2dncA12 ILE 44 HA -0.11 0.10 0.69 -0.75 4.18 4.10 2dncA12 ILE 44 HB -0.08 -0.03 -0.15 -0.04 1.89 1.60 2dncA12 ILE 44 HG13 -0.11 0.03 -0.19 -0.04 1.21 0.90 2dncA12 ILE 44 HG23 -0.06 -0.04 -0.11 -0.04 0.93 0.68 2dncA12 ILE 44 HD13 -0.15 0.01 -0.17 -0.04 0.88 0.52 2dncA12 ILE 44 HG12 -0.17 -0.12 -0.31 -0.04 1.49 0.84 2dncA12 GLU 45 H -0.06 0.24 0.34 -0.55 8.60 8.58 2dncA12 GLU 45 HA -0.04 0.12 0.88 -0.75 4.29 4.50 2dncA12 GLU 45 HB3 -0.02 -0.08 0.01 -0.04 1.99 1.85 2dncA12 GLU 45 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.25 2dncA12 GLU 45 HB2 -0.03 0.29 0.21 -0.04 2.09 2.51 2dncA12 GLU 45 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 2dncA12 THR 46 H -0.02 0.49 0.21 -0.55 8.28 8.41 2dncA12 THR 46 HA -0.02 0.14 0.76 -0.75 4.39 4.51 2dncA12 THR 46 HB -0.02 -0.08 0.10 -0.04 4.32 4.28 2dncA12 THR 46 HG23 -0.03 0.03 -0.39 -0.04 1.22 0.79 2dncA12 ASP 47 H -0.01 0.14 0.13 -0.55 8.40 8.11 2dncA12 ASP 47 HA -0.01 0.07 0.29 -0.75 4.63 4.23 2dncA12 ASP 47 HB3 -0.01 0.07 -0.05 -0.04 2.70 2.68 2dncA12 ASP 47 HB2 -0.01 -0.09 0.16 -0.04 2.71 2.74 2dncA12 LYS 48 H -0.01 -0.05 -0.24 -0.55 8.42 7.56 2dncA12 LYS 48 HA -0.01 0.05 0.36 -0.75 4.32 3.96 2dncA12 LYS 48 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.77 2dncA12 LYS 48 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2dncA12 LYS 48 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.59 2dncA12 LYS 48 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2dncA12 LYS 48 HB2 -0.01 -0.08 0.08 -0.04 1.87 1.81 2dncA12 LYS 48 HG2 -0.01 0.01 0.03 -0.04 1.46 1.46 2dncA12 LYS 48 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 2dncA12 LYS 48 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2dncA12 ALA 49 H -0.02 0.08 -0.00 -0.55 8.40 7.91 2dncA12 ALA 49 HA -0.01 0.20 0.50 -0.75 4.34 4.27 2dncA12 ALA 49 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 2dncA12 VAL 50 H -0.02 0.16 0.12 -0.55 8.24 7.96 2dncA12 VAL 50 HA -0.03 0.06 0.77 -0.75 4.13 4.18 2dncA12 VAL 50 HB -0.02 -0.01 0.10 -0.04 2.12 2.16 2dncA12 VAL 50 HG13 -0.02 -0.01 0.14 -0.04 0.97 1.04 2dncA12 VAL 50 HG23 -0.04 0.05 -0.09 -0.04 0.95 0.83 2dncA12 VAL 51 H -0.04 0.45 0.43 -0.55 8.24 8.53 2dncA12 VAL 51 HA -0.03 0.13 0.72 -0.75 4.13 4.19 2dncA12 VAL 51 HB -0.04 -0.03 0.00 -0.04 2.12 2.01 2dncA12 VAL 51 HG13 -0.03 0.03 0.07 -0.04 0.97 1.00 2dncA12 VAL 51 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.80 2dncA12 THR 52 H -0.05 0.22 0.23 -0.55 8.28 8.13 2dncA12 THR 52 HA -0.09 0.08 1.21 -0.75 4.39 4.83 2dncA12 THR 52 HB -0.04 0.00 0.08 -0.04 4.32 4.31 2dncA12 THR 52 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.10 2dncA12 LEU 53 H -0.13 0.83 0.38 -0.55 8.37 8.90 2dncA12 LEU 53 HA -0.07 0.16 0.85 -0.75 4.35 4.53 2dncA12 LEU 53 HB3 -0.18 -0.13 0.11 -0.04 1.64 1.40 2dncA12 LEU 53 HG -0.08 0.00 -0.01 -0.04 1.64 1.51 2dncA12 LEU 53 HD13 -0.13 0.00 -0.10 -0.04 0.93 0.65 2dncA12 LEU 53 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 2dncA12 LEU 53 HB2 -0.18 -0.04 -0.01 -0.04 1.64 1.37 2dncA12 ASP 54 H -0.04 0.19 0.16 -0.55 8.40 8.16 2dncA12 ASP 54 HA -0.03 0.18 0.55 -0.75 4.63 4.57 2dncA12 ASP 54 HB3 -0.02 0.06 -0.03 -0.04 2.70 2.66 2dncA12 ASP 54 HB2 -0.02 0.01 -0.08 -0.04 2.71 2.58 2dncA12 ALA 55 H -0.01 0.73 0.08 -0.55 8.40 8.65 2dncA12 ALA 55 HA 0.00 0.03 0.44 -0.75 4.34 4.06 2dncA12 ALA 55 HB3 0.01 0.07 -0.17 -0.04 1.41 1.28 2dncA12 SER 56 H 0.01 0.12 0.15 -0.55 8.46 8.19 2dncA12 SER 56 HA -0.00 0.18 0.74 -0.75 4.49 4.66 2dncA12 SER 56 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2dncA12 SER 56 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 2dncA12 ASP 57 H 0.01 0.11 0.01 -0.55 8.40 7.99 2dncA12 ASP 57 HA 0.01 0.21 0.79 -0.75 4.63 4.89 2dncA12 ASP 57 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 2dncA12 ASP 57 HB2 0.01 -0.04 -0.15 -0.04 2.71 2.49 2dncA12 ASP 58 H 0.00 0.18 0.12 -0.55 8.40 8.16 2dncA12 ASP 58 HA -0.00 0.16 0.51 -0.75 4.63 4.55 2dncA12 ASP 58 HB3 -0.00 -0.17 0.24 -0.04 2.70 2.73 2dncA12 ASP 58 HB2 -0.00 0.10 0.14 -0.04 2.71 2.91 2dncA12 GLY 59 H -0.01 0.39 0.33 -0.55 8.43 8.59 2dncA12 GLY 59 HA2 -0.00 -0.04 0.46 -0.51 4.01 3.91 2dncA12 GLY 59 HA3 -0.00 0.01 0.21 -0.51 4.01 3.72 2dncA12 ILE 60 H -0.02 0.60 0.24 -0.55 8.25 8.52 2dncA12 ILE 60 HA -0.16 0.23 0.91 -0.75 4.18 4.41 2dncA12 ILE 60 HB -0.03 0.08 0.11 -0.04 1.89 2.01 2dncA12 ILE 60 HG13 0.01 -0.08 0.05 -0.04 1.21 1.15 2dncA12 ILE 60 HG23 -0.62 0.02 -0.27 -0.04 0.93 0.01 2dncA12 ILE 60 HD13 -0.12 0.05 -0.14 -0.04 0.88 0.63 2dncA12 ILE 60 HG12 -0.03 -0.16 -0.06 -0.04 1.49 1.19 2dncA12 LEU 61 H -0.26 1.20 0.23 -0.55 8.37 9.00 2dncA12 LEU 61 HA -0.11 0.04 0.44 -0.75 4.35 3.97 2dncA12 LEU 61 HB3 -0.28 -0.19 0.30 -0.04 1.64 1.42 2dncA12 LEU 61 HG -0.00 -0.05 -0.12 -0.04 1.64 1.43 2dncA12 LEU 61 HD13 -0.01 -0.01 -0.31 -0.04 0.93 0.55 2dncA12 LEU 61 HD23 -0.18 -0.02 -0.24 -0.04 0.89 0.41 2dncA12 LEU 61 HB2 -0.17 0.25 0.18 -0.04 1.64 1.85 2dncA12 ALA 62 H -0.04 0.34 0.53 -0.55 8.40 8.68 2dncA12 ALA 62 HA 0.28 -0.03 0.29 -0.75 4.34 4.13 2dncA12 ALA 62 HB3 0.13 0.01 -0.03 -0.04 1.41 1.48 2dncA12 LYS 63 H 0.01 0.28 0.20 -0.55 8.42 8.35 2dncA12 LYS 63 HA -0.01 0.21 0.67 -0.75 4.32 4.44 2dncA12 LYS 63 HB3 0.09 0.02 -0.22 -0.04 1.79 1.64 2dncA12 LYS 63 HG3 -0.04 -0.01 -0.32 -0.04 1.46 1.06 2dncA12 LYS 63 HD3 0.04 0.04 -0.08 -0.04 1.68 1.64 2dncA12 LYS 63 HE3 0.01 0.04 -0.12 -0.04 2.99 2.87 2dncA12 LYS 63 HB2 0.05 0.07 0.06 -0.04 1.87 2.01 2dncA12 LYS 63 HG2 -0.00 -0.18 -0.26 -0.04 1.46 0.98 2dncA12 LYS 63 HD2 0.00 0.06 -0.10 -0.04 1.69 1.62 2dncA12 LYS 63 HE2 0.02 -0.11 -0.16 -0.04 2.99 2.69 2dncA12 ILE 64 H -0.15 0.24 -0.02 -0.55 8.25 7.77 2dncA12 ILE 64 HA -0.31 0.09 1.07 -0.75 4.18 4.27 2dncA12 ILE 64 HB -0.54 -0.05 0.06 -0.04 1.89 1.32 2dncA12 ILE 64 HG13 -0.54 -0.08 -0.58 -0.04 1.21 -0.03 2dncA12 ILE 64 HG23 -1.25 0.04 -0.20 -0.04 0.93 -0.52 2dncA12 ILE 64 HD13 -1.05 -0.01 -0.15 -0.04 0.88 -0.37 2dncA12 ILE 64 HG12 -1.48 0.03 -0.11 -0.04 1.49 -0.10 2dncA12 VAL 65 H -0.02 -0.06 -0.36 -0.55 8.24 7.26 2dncA12 VAL 65 HA -0.01 -0.02 0.22 -0.75 4.13 3.57 2dncA12 VAL 65 HB 0.07 -0.04 -0.54 -0.04 2.12 1.57 2dncA12 VAL 65 HG13 0.03 0.05 -0.09 -0.04 0.97 0.92 2dncA12 VAL 65 HG23 0.03 -0.05 -0.32 -0.04 0.95 0.57 2dncA12 VAL 66 H 0.16 0.38 0.01 -0.55 8.24 8.24 2dncA12 VAL 66 HA 0.09 0.12 0.97 -0.75 4.13 4.56 2dncA12 VAL 66 HB 0.23 -0.11 0.16 -0.04 2.12 2.36 2dncA12 VAL 66 HG13 0.14 0.05 -0.09 -0.04 0.97 1.03 2dncA12 VAL 66 HG23 0.08 0.03 -0.11 -0.04 0.95 0.92 2dncA12 GLU 67 H 0.09 0.12 0.12 -0.55 8.60 8.39 2dncA12 GLU 67 HA -0.04 0.13 0.64 -0.75 4.29 4.26 2dncA12 GLU 67 HB3 0.04 -0.04 0.18 -0.04 1.99 2.12 2dncA12 GLU 67 HG3 -0.08 -0.00 0.05 -0.04 2.34 2.27 2dncA12 GLU 67 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 2dncA12 GLU 67 HG2 -0.16 0.19 -0.07 -0.04 2.34 2.25 2dncA12 GLU 68 H 0.33 0.08 0.16 -0.55 8.60 8.62 2dncA12 GLU 68 HA 0.22 0.10 0.40 -0.75 4.29 4.26 2dncA12 GLU 68 HB3 0.36 -0.24 0.02 -0.04 1.99 2.09 2dncA12 GLU 68 HG3 0.14 0.03 0.15 -0.04 2.34 2.62 2dncA12 GLU 68 HB2 0.13 0.37 0.00 -0.04 2.09 2.56 2dncA12 GLU 68 HG2 0.25 -0.04 0.18 -0.04 2.34 2.69 2dncA12 GLY 69 H 0.06 0.66 0.28 -0.55 8.43 8.88 2dncA12 GLY 69 HA2 0.04 0.01 0.38 -0.51 4.01 3.92 2dncA12 GLY 69 HA3 0.05 0.13 0.82 -0.51 4.01 4.50 2dncA12 SER 70 H 0.08 0.18 -0.05 -0.55 8.46 8.13 2dncA12 SER 70 HA 0.04 0.11 0.55 -0.75 4.49 4.44 2dncA12 SER 70 HB3 0.05 -0.01 -0.07 -0.04 3.93 3.86 2dncA12 SER 70 HB2 0.10 0.17 0.09 -0.04 3.95 4.26 2dncA12 LYS 71 H 0.02 0.27 0.21 -0.55 8.42 8.37 2dncA12 LYS 71 HA 0.01 0.06 0.86 -0.75 4.32 4.50 2dncA12 LYS 71 HB3 0.01 0.10 -0.19 -0.04 1.79 1.66 2dncA12 LYS 71 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2dncA12 LYS 71 HD3 0.00 -0.04 -0.16 -0.04 1.68 1.44 2dncA12 LYS 71 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 2dncA12 LYS 71 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 2dncA12 LYS 71 HG2 0.01 0.04 -0.04 -0.04 1.46 1.44 2dncA12 LYS 71 HD2 0.01 0.01 -0.14 -0.04 1.69 1.52 2dncA12 LYS 71 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2dncA12 ASN 72 H 0.00 0.12 0.10 -0.55 8.53 8.21 2dncA12 ASN 72 HA 0.00 -0.04 0.31 -0.75 4.76 4.28 2dncA12 ASN 72 HB3 0.01 -0.02 0.16 -0.04 2.79 2.90 2dncA12 ASN 72 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 2dncA12 ASN 72 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 2dncA12 ASN 72 HB2 0.01 0.23 0.03 -0.04 2.88 3.10 2dncA12 ILE 73 H -0.00 0.43 0.17 -0.55 8.25 8.29 2dncA12 ILE 73 HA 0.01 0.24 0.93 -0.75 4.18 4.61 2dncA12 ILE 73 HB -0.00 -0.21 -0.01 -0.04 1.89 1.63 2dncA12 ILE 73 HG13 0.01 -0.15 -0.29 -0.04 1.21 0.74 2dncA12 ILE 73 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 2dncA12 ILE 73 HD13 0.04 0.06 -0.21 -0.04 0.88 0.73 2dncA12 ILE 73 HG12 0.01 -0.01 -0.60 -0.04 1.49 0.85 2dncA12 ARG 74 H 0.01 0.19 0.05 -0.55 8.46 8.16 2dncA12 ARG 74 HA 0.00 0.25 0.57 -0.75 4.34 4.41 2dncA12 ARG 74 HB3 0.01 -0.04 0.11 -0.04 1.80 1.83 2dncA12 ARG 74 HG3 0.01 0.13 -0.13 -0.04 1.67 1.64 2dncA12 ARG 74 HD3 0.01 -0.01 0.07 -0.04 3.22 3.25 2dncA12 ARG 74 HB2 0.00 0.04 0.15 -0.04 1.90 2.05 2dncA12 ARG 74 HG2 0.01 -0.12 -0.17 -0.04 1.67 1.35 2dncA12 ARG 74 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2dncA12 LEU 75 H 0.00 0.22 0.17 -0.55 8.37 8.22 2dncA12 LEU 75 HA 0.00 0.07 0.48 -0.75 4.35 4.15 2dncA12 LEU 75 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 2dncA12 LEU 75 HG -0.00 0.10 -0.06 -0.04 1.64 1.64 2dncA12 LEU 75 HD13 -0.00 0.07 -0.01 -0.04 0.93 0.94 2dncA12 LEU 75 HD23 -0.01 -0.03 -0.33 -0.04 0.89 0.49 2dncA12 LEU 75 HB2 0.00 -0.00 0.01 -0.04 1.64 1.61 2dncA12 GLY 76 H 0.01 0.30 0.16 -0.55 8.43 8.35 2dncA12 GLY 76 HA2 0.01 -0.01 0.27 -0.51 4.01 3.78 2dncA12 GLY 76 HA3 0.01 0.09 0.41 -0.51 4.01 4.01 2dncA12 SER 77 H 0.02 -0.00 -0.02 -0.55 8.46 7.90 2dncA12 SER 77 HA 0.02 0.25 0.91 -0.75 4.49 4.92 2dncA12 SER 77 HB3 0.02 0.18 -0.07 -0.04 3.93 4.03 2dncA12 SER 77 HB2 0.02 0.05 -0.15 -0.04 3.95 3.82 2dncA12 LEU 78 H 0.03 0.20 0.07 -0.55 8.37 8.13 2dncA12 LEU 78 HA 0.05 0.20 0.56 -0.75 4.35 4.41 2dncA12 LEU 78 HB3 0.04 -0.04 -0.08 -0.04 1.64 1.52 2dncA12 LEU 78 HG 0.03 0.05 -0.17 -0.04 1.64 1.52 2dncA12 LEU 78 HD13 0.03 0.02 -0.12 -0.04 0.93 0.81 2dncA12 LEU 78 HD23 0.05 -0.05 -0.14 -0.04 0.89 0.71 2dncA12 LEU 78 HB2 0.03 0.06 0.06 -0.04 1.64 1.75 2dncA12 ILE 79 H 0.11 0.53 0.36 -0.55 8.25 8.69 2dncA12 ILE 79 HA 0.17 0.14 0.93 -0.75 4.18 4.67 2dncA12 ILE 79 HB 0.32 0.04 0.04 -0.04 1.89 2.25 2dncA12 ILE 79 HG13 0.37 -0.02 -0.19 -0.04 1.21 1.33 2dncA12 ILE 79 HG23 0.07 0.05 -0.21 -0.04 0.93 0.80 2dncA12 ILE 79 HD13 -0.09 -0.02 -0.15 -0.04 0.88 0.57 2dncA12 ILE 79 HG12 0.12 0.27 0.02 -0.04 1.49 1.86 2dncA12 GLY 80 H 0.15 0.26 0.30 -0.55 8.43 8.59 2dncA12 GLY 80 HA2 0.01 -0.12 0.63 -0.51 4.01 4.02 2dncA12 GLY 80 HA3 0.18 0.13 0.35 -0.51 4.01 4.15 2dncA12 LEU 81 H 0.00 0.57 0.24 -0.55 8.37 8.63 2dncA12 LEU 81 HA 0.04 0.23 1.07 -0.75 4.35 4.94 2dncA12 LEU 81 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 2dncA12 LEU 81 HG 0.04 0.02 -0.10 -0.04 1.64 1.56 2dncA12 LEU 81 HD13 0.04 -0.05 -0.26 -0.04 0.93 0.62 2dncA12 LEU 81 HD23 0.03 -0.01 -0.30 -0.04 0.89 0.57 2dncA12 LEU 81 HB2 0.03 -0.04 -0.11 -0.04 1.64 1.49 2dncA12 ILE 82 H 0.04 0.79 0.29 -0.55 8.25 8.82 2dncA12 ILE 82 HA 0.01 0.22 1.04 -0.75 4.18 4.69 2dncA12 ILE 82 HB 0.03 0.12 0.02 -0.04 1.89 2.02 2dncA12 ILE 82 HG13 0.03 -0.01 -0.41 -0.04 1.21 0.77 2dncA12 ILE 82 HG23 0.01 -0.05 -0.31 -0.04 0.93 0.54 2dncA12 ILE 82 HD13 0.03 0.02 -0.20 -0.04 0.88 0.69 2dncA12 ILE 82 HG12 -0.00 0.01 -0.36 -0.04 1.49 1.09 2dncA12 VAL 83 H 0.02 0.48 0.26 -0.55 8.24 8.45 2dncA12 VAL 83 HA 0.04 0.08 0.83 -0.75 4.13 4.34 2dncA12 VAL 83 HB 0.09 0.06 -0.10 -0.04 2.12 2.13 2dncA12 VAL 83 HG13 0.08 0.00 -0.22 -0.04 0.97 0.78 2dncA12 VAL 83 HG23 0.16 0.06 -0.02 -0.04 0.95 1.11 2dncA12 GLU 84 H 0.03 0.17 0.09 -0.55 8.60 8.35 2dncA12 GLU 84 HA 0.02 0.03 0.44 -0.75 4.29 4.03 2dncA12 GLU 84 HB3 0.02 0.13 0.01 -0.04 1.99 2.12 2dncA12 GLU 84 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 2dncA12 GLU 84 HB2 0.03 -0.04 0.13 -0.04 2.09 2.18 2dncA12 GLU 84 HG2 0.02 -0.03 0.08 -0.04 2.34 2.37 2dncA12 GLU 85 H 0.02 0.04 0.27 -0.55 8.60 8.38 2dncA12 GLU 85 HA 0.05 0.03 0.43 -0.75 4.29 4.04 2dncA12 GLU 85 HB3 0.00 -0.05 0.10 -0.04 1.99 2.00 2dncA12 GLU 85 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 2dncA12 GLU 85 HB2 0.02 0.04 0.06 -0.04 2.09 2.16 2dncA12 GLU 85 HG2 0.02 0.06 -0.16 -0.04 2.34 2.22 2dncA12 GLY 86 H 0.11 0.15 0.16 -0.55 8.43 8.29 2dncA12 GLY 86 HA2 0.06 -0.01 0.37 -0.51 4.01 3.91 2dncA12 GLY 86 HA3 0.04 0.19 0.85 -0.51 4.01 4.58 2dncA12 GLU 87 H 0.08 0.51 -0.11 -0.55 8.60 8.53 2dncA12 GLU 87 HA 0.04 0.10 0.49 -0.75 4.29 4.17 2dncA12 GLU 87 HB3 0.08 -0.03 -0.22 -0.04 1.99 1.78 2dncA12 GLU 87 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.30 2dncA12 GLU 87 HB2 0.06 0.17 0.01 -0.04 2.09 2.29 2dncA12 GLU 87 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 2dncA12 ASP 88 H 0.01 0.13 0.08 -0.55 8.40 8.08 2dncA12 ASP 88 HA -0.09 0.05 0.38 -0.75 4.63 4.21 2dncA12 ASP 88 HB3 -0.09 0.10 0.11 -0.04 2.70 2.79 2dncA12 ASP 88 HB2 -0.03 -0.05 0.18 -0.04 2.71 2.76 2dncA12 TRP 89 H 0.09 0.31 0.31 -0.55 7.97 8.13 2dncA12 TRP 89 HA -0.01 0.01 0.34 -0.75 4.62 4.21 2dncA12 TRP 89 HB3 -0.01 0.03 0.01 -0.04 3.23 3.21 2dncA12 TRP 89 HD1 -0.02 0.04 0.06 -0.04 7.22 7.26 2dncA12 TRP 89 HE1 -0.03 0.02 0.05 -0.04 10.20 10.21 2dncA12 TRP 89 HE3 -0.02 0.01 -0.29 -0.04 7.59 7.25 2dncA12 TRP 89 HZ2 -0.04 0.01 0.05 -0.04 7.44 7.42 2dncA12 TRP 89 HZ3 -0.03 0.02 -0.05 -0.04 7.13 7.03 2dncA12 TRP 89 HH2 -0.05 0.04 -0.06 -0.04 7.19 7.08 2dncA12 TRP 89 HB2 -0.01 -0.05 -0.07 -0.04 3.23 3.06 2dncA12 LYS 90 H -1.69 -0.00 -0.03 -0.55 8.42 6.15 2dncA12 LYS 90 HA -1.29 0.04 0.34 -0.75 4.32 2.66 2dncA12 LYS 90 HB3 -0.73 0.03 -0.10 -0.04 1.79 0.95 2dncA12 LYS 90 HG3 -1.40 -0.00 0.03 -0.04 1.46 0.05 2dncA12 LYS 90 HD3 -0.43 0.01 -0.01 -0.04 1.68 1.21 2dncA12 LYS 90 HE3 -0.30 -0.02 -0.01 -0.04 2.99 2.63 2dncA12 LYS 90 HB2 -1.51 -0.06 0.09 -0.04 1.87 0.35 2dncA12 LYS 90 HG2 -0.95 0.00 0.06 -0.04 1.46 0.53 2dncA12 LYS 90 HD2 -0.49 0.03 -0.06 -0.04 1.69 1.12 2dncA12 LYS 90 HE2 -0.35 -0.01 0.01 -0.04 2.99 2.60 2dncA12 HIS 91 H -0.33 0.06 0.15 -0.55 8.41 7.74 2dncA12 HIS 91 HA -0.07 0.06 0.40 -0.75 4.63 4.26 2dncA12 HIS 91 HB3 -0.02 0.00 0.12 -0.04 3.20 3.26 2dncA12 HIS 91 HD2 0.01 0.02 0.06 -0.04 6.97 7.02 2dncA12 HIS 91 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.64 2dncA12 HIS 91 HB2 -0.04 0.04 0.01 -0.04 3.26 3.23 2dncA12 VAL 92 H -0.01 0.10 0.17 -0.55 8.24 7.96 2dncA12 VAL 92 HA -0.09 0.03 0.40 -0.75 4.13 3.72 2dncA12 VAL 92 HB -0.05 0.04 0.11 -0.04 2.12 2.19 2dncA12 VAL 92 HG13 -0.00 -0.02 0.08 -0.04 0.97 0.98 2dncA12 VAL 92 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.75 2dncA12 SER 93 H -0.05 0.17 0.14 -0.55 8.46 8.17 2dncA12 SER 93 HA 0.04 0.17 0.98 -0.75 4.49 4.93 2dncA12 SER 93 HB3 0.12 0.05 -0.00 -0.04 3.93 4.06 2dncA12 SER 93 HB2 0.03 -0.03 0.05 -0.04 3.95 3.96 2dncA12 GLY 94 H 0.00 0.34 0.12 -0.55 8.43 8.34 2dncA12 GLY 94 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 2dncA12 GLY 94 HA3 -0.01 0.17 0.34 -0.51 4.01 4.00 2dncA12 PRO 95 HA -0.01 0.11 0.51 -0.51 4.44 4.55 2dncA12 PRO 95 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2dncA12 PRO 95 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2dncA12 PRO 95 HD3 -0.01 0.10 0.15 -0.04 3.65 3.86 2dncA12 PRO 95 HB2 -0.01 -0.01 0.24 -0.04 2.28 2.46 2dncA12 PRO 95 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 2dncA12 PRO 95 HD2 -0.01 0.22 0.05 -0.04 3.68 3.89 2dncA12 SER 96 H -0.01 0.65 -0.14 -0.55 8.46 8.41 2dncA12 SER 96 HA -0.01 0.02 0.31 -0.75 4.49 4.06 2dncA12 SER 96 HB3 -0.01 0.10 0.23 -0.04 3.93 4.21 2dncA12 SER 96 HB2 -0.01 -0.03 -0.12 -0.04 3.95 3.76 2dncA12 SER 97 H -0.01 0.55 0.32 -0.55 8.46 8.78 2dncA12 SER 97 HA -0.01 -0.03 0.28 -0.75 4.49 3.97 2dncA12 SER 97 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 2dncA12 SER 97 HB2 -0.01 0.08 0.04 -0.04 3.95 4.01 2dncA12 GLY 98 H -0.01 0.07 0.04 -0.55 8.43 7.98 2dncA12 GLY 98 HA2 -0.02 0.02 0.11 -0.51 4.01 3.62 2dncA12 GLY 98 HA3 -0.02 0.27 0.60 -0.51 4.01 4.35