============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 2 0.840 18.898 4.483 -7.408 -99.200 -91.000 TYR 12 0.840 8.270 -1.991 -6.667 -99.200 -91.000 HIS 23 0.900 -7.099 3.360 -7.853 -99.200 -91.000 TYR 27 0.840 -11.102 5.755 3.767 -99.200 -91.000 HIS 47 0.900 -9.497 6.750 -5.222 -99.200 -91.000 TRP 76 1.040 1.927 4.836 -1.052 -99.200 -91.000 TRP6 76 1.020 0.158 6.063 -0.078 -99.200 -91.000 HIS 88 0.900 -3.041 -2.255 11.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6dA12 PRO 1 HA 0.14 -0.06 0.14 -0.51 4.44 4.14 1s6dA12 PRO 1 HB2 -0.10 -0.08 -0.02 -0.04 2.28 2.04 1s6dA12 PRO 1 HB3 -0.03 0.00 0.05 -0.04 2.02 2.01 1s6dA12 PRO 1 HG2 -0.02 0.03 -0.07 -0.04 2.03 1.92 1s6dA12 PRO 1 HG3 -0.01 0.00 -0.01 -0.04 2.03 1.97 1s6dA12 PRO 1 HD2 0.01 0.02 0.02 -0.04 3.68 3.68 1s6dA12 PRO 1 HD3 0.01 -0.01 0.02 -0.04 3.65 3.63 1s6dA12 TYR 2 H -0.25 -0.07 0.09 -0.55 8.29 7.51 1s6dA12 TYR 2 HA 0.00 0.25 0.86 -0.75 4.56 4.92 1s6dA12 TYR 2 HB2 0.01 0.04 -0.05 -0.04 3.06 3.02 1s6dA12 TYR 2 HB3 0.00 0.06 -0.10 -0.04 2.98 2.90 1s6dA12 TYR 2 HD2 0.01 0.02 -0.08 -0.04 7.15 7.06 1s6dA12 TYR 2 HE2 0.01 0.05 0.02 -0.04 6.85 6.89 1s6dA12 GLY 3 H -1.37 -0.07 0.12 -0.55 8.43 6.56 1s6dA12 GLY 3 HA2 -0.44 -0.01 0.36 -0.51 4.01 3.40 1s6dA12 GLY 3 HA3 -0.21 0.07 0.38 -0.51 4.01 3.75 1s6dA12 ARG 4 H 0.04 0.10 -0.04 -0.55 8.46 8.00 1s6dA12 ARG 4 HA 0.05 0.18 0.83 -0.75 4.34 4.64 1s6dA12 ARG 4 HB2 0.19 0.03 -0.26 -0.04 1.90 1.82 1s6dA12 ARG 4 HB3 0.17 -0.03 0.15 -0.04 1.80 2.04 1s6dA12 ARG 4 HG2 0.07 -0.03 -0.01 -0.04 1.67 1.65 1s6dA12 ARG 4 HG3 0.05 -0.02 -0.06 -0.04 1.67 1.60 1s6dA12 ARG 4 HD2 0.05 0.16 0.12 -0.04 3.22 3.50 1s6dA12 ARG 4 HD3 0.07 0.00 -0.03 -0.04 3.22 3.22 1s6dA12 GLY 5 H 0.02 0.20 -0.00 -0.55 8.43 8.10 1s6dA12 GLY 5 HA2 0.03 -0.03 0.34 -0.51 4.01 3.83 1s6dA12 GLY 5 HA3 0.04 0.21 0.81 -0.51 4.01 4.57 1s6dA12 ARG 6 H 0.02 0.08 0.14 -0.55 8.46 8.14 1s6dA12 ARG 6 HA 0.01 0.05 0.50 -0.75 4.34 4.15 1s6dA12 ARG 6 HB2 0.02 0.02 0.14 -0.04 1.90 2.03 1s6dA12 ARG 6 HB3 0.02 -0.00 0.15 -0.04 1.80 1.92 1s6dA12 ARG 6 HG2 0.01 -0.00 0.09 -0.04 1.67 1.72 1s6dA12 ARG 6 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 1s6dA12 ARG 6 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 1s6dA12 ARG 6 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 1s6dA12 THR 7 H 0.02 0.05 0.12 -0.55 8.28 7.92 1s6dA12 THR 7 HA 0.05 0.16 0.59 -0.75 4.39 4.43 1s6dA12 THR 7 HB 0.05 -0.18 0.18 -0.04 4.32 4.33 1s6dA12 THR 7 HG23 0.01 0.02 0.02 -0.04 1.22 1.22 1s6dA12 GLU 8 H 0.07 -0.06 0.18 -0.55 8.60 8.24 1s6dA12 GLU 8 HA 0.03 0.10 0.35 -0.75 4.29 4.02 1s6dA12 GLU 8 HB2 0.04 0.04 -0.40 -0.04 2.09 1.73 1s6dA12 GLU 8 HB3 0.04 -0.04 -0.10 -0.04 1.99 1.85 1s6dA12 GLU 8 HG2 0.03 -0.04 0.13 -0.04 2.34 2.42 1s6dA12 GLU 8 HG3 0.03 0.16 0.15 -0.04 2.34 2.63 1s6dA12 SER 9 H 0.10 -0.04 0.16 -0.55 8.46 8.13 1s6dA12 SER 9 HA 0.07 0.12 0.40 -0.75 4.49 4.33 1s6dA12 SER 9 HB2 0.29 -0.13 -0.05 -0.04 3.95 4.02 1s6dA12 SER 9 HB3 0.14 0.03 0.13 -0.04 3.93 4.19 1s6dA12 GLY 10 H 0.09 0.01 0.06 -0.55 8.43 8.05 1s6dA12 GLY 10 HA2 0.03 0.35 0.95 -0.51 4.01 4.83 1s6dA12 GLY 10 HA3 0.04 0.06 0.36 -0.51 4.01 3.95 1s6dA12 CYS 11 H 0.05 0.20 0.15 -0.55 8.50 8.35 1s6dA12 CYS 11 HA 0.03 0.12 0.32 -0.75 4.58 4.29 1s6dA12 CYS 11 HB2 0.07 -0.08 0.20 -0.04 2.97 3.11 1s6dA12 CYS 11 HB3 0.04 0.07 0.14 -0.04 2.97 3.18 1s6dA12 TYR 12 H 0.17 0.08 -0.08 -0.55 8.29 7.91 1s6dA12 TYR 12 HA 0.02 0.08 0.33 -0.75 4.56 4.23 1s6dA12 TYR 12 HB2 0.02 0.07 0.12 -0.04 3.06 3.22 1s6dA12 TYR 12 HB3 0.01 -0.15 0.04 -0.04 2.98 2.84 1s6dA12 TYR 12 HD2 0.02 -0.07 -0.05 -0.04 7.15 7.01 1s6dA12 TYR 12 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 1s6dA12 GLN 13 H 0.05 0.05 -0.42 -0.55 8.47 7.61 1s6dA12 GLN 13 HA -0.35 0.01 0.34 -0.75 4.36 3.60 1s6dA12 GLN 13 HB2 -0.01 -0.12 -0.09 -0.04 2.15 1.89 1s6dA12 GLN 13 HB3 -0.02 0.24 0.01 -0.04 2.02 2.21 1s6dA12 GLN 13 HG2 -0.04 0.04 -0.18 -0.04 2.40 2.18 1s6dA12 GLN 13 HG3 -0.10 -0.04 0.03 -0.04 2.39 2.24 1s6dA12 GLN 13 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.91 1s6dA12 GLN 13 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1s6dA12 GLN 14 H -0.03 0.48 -0.09 -0.55 8.47 8.27 1s6dA12 GLN 14 HA -0.04 0.07 0.60 -0.75 4.36 4.23 1s6dA12 GLN 14 HB2 -0.00 0.02 0.08 -0.04 2.15 2.20 1s6dA12 GLN 14 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1s6dA12 GLN 14 HG2 -0.01 0.03 -0.00 -0.04 2.40 2.37 1s6dA12 GLN 14 HG3 -0.02 -0.03 -0.08 -0.04 2.39 2.23 1s6dA12 GLN 14 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.81 1s6dA12 GLN 14 HE22 -0.00 0.05 -0.03 -0.04 7.69 7.67 1s6dA12 MET 15 H -0.07 0.34 -0.41 -0.55 8.47 7.79 1s6dA12 MET 15 HA 0.00 0.09 0.41 -0.75 4.52 4.27 1s6dA12 MET 15 HB2 0.05 -0.07 -0.05 -0.04 2.15 2.04 1s6dA12 MET 15 HB3 0.00 0.04 0.08 -0.04 2.03 2.11 1s6dA12 MET 15 HG2 0.05 -0.14 -0.13 -0.04 2.63 2.37 1s6dA12 MET 15 HG3 0.05 -0.02 -0.12 -0.04 2.56 2.43 1s6dA12 MET 15 HE3 0.14 -0.05 -0.15 -0.04 2.10 1.99 1s6dA12 GLU 16 H -0.21 0.52 0.06 -0.55 8.60 8.42 1s6dA12 GLU 16 HA -0.03 -0.01 0.35 -0.75 4.29 3.85 1s6dA12 GLU 16 HB2 -0.11 0.03 -0.01 -0.04 2.09 1.97 1s6dA12 GLU 16 HB3 -0.17 -0.03 0.09 -0.04 1.99 1.85 1s6dA12 GLU 16 HG2 -0.55 0.06 0.10 -0.04 2.34 1.91 1s6dA12 GLU 16 HG3 -0.20 0.09 0.13 -0.04 2.34 2.32 1s6dA12 GLU 17 H -0.08 0.23 -0.51 -0.55 8.60 7.69 1s6dA12 GLU 17 HA -0.03 0.03 0.31 -0.75 4.29 3.84 1s6dA12 GLU 17 HB2 -0.05 0.11 0.11 -0.04 2.09 2.22 1s6dA12 GLU 17 HB3 -0.03 0.07 -0.06 -0.04 1.99 1.93 1s6dA12 GLU 17 HG2 -0.02 -0.00 0.06 -0.04 2.34 2.34 1s6dA12 GLU 17 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1s6dA12 ALA 18 H -0.02 0.28 -0.67 -0.55 8.40 7.44 1s6dA12 ALA 18 HA 0.01 0.12 0.74 -0.75 4.34 4.46 1s6dA12 ALA 18 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1s6dA12 GLU 19 H 0.03 0.25 -0.20 -0.55 8.60 8.14 1s6dA12 GLU 19 HA 0.06 -0.01 0.19 -0.75 4.29 3.78 1s6dA12 GLU 19 HB2 0.12 -0.20 0.01 -0.04 2.09 1.97 1s6dA12 GLU 19 HB3 0.07 0.07 0.04 -0.04 1.99 2.13 1s6dA12 GLU 19 HG2 0.05 0.24 0.05 -0.04 2.34 2.63 1s6dA12 GLU 19 HG3 0.12 -0.04 0.02 -0.04 2.34 2.40 1s6dA12 MET 20 H 0.05 0.14 0.21 -0.55 8.47 8.32 1s6dA12 MET 20 HA 0.02 0.11 0.49 -0.75 4.52 4.39 1s6dA12 MET 20 HB2 0.01 -0.04 -0.16 -0.04 2.15 1.92 1s6dA12 MET 20 HB3 0.02 0.21 0.03 -0.04 2.03 2.25 1s6dA12 MET 20 HG2 0.02 -0.03 -0.48 -0.04 2.63 2.10 1s6dA12 MET 20 HG3 0.01 0.01 -0.11 -0.04 2.56 2.44 1s6dA12 MET 20 HE3 0.03 -0.00 -0.19 -0.04 2.10 1.89 1s6dA12 LEU 21 H 0.08 0.10 -0.24 -0.55 8.37 7.76 1s6dA12 LEU 21 HA 0.06 0.05 0.77 -0.75 4.35 4.47 1s6dA12 LEU 21 HB2 0.00 -0.01 0.02 -0.04 1.64 1.62 1s6dA12 LEU 21 HB3 -0.07 0.08 0.03 -0.04 1.64 1.63 1s6dA12 LEU 21 HG 0.01 0.11 -0.43 -0.04 1.64 1.28 1s6dA12 LEU 21 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 1s6dA12 LEU 21 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 1s6dA12 ASN 22 H 0.19 0.04 -0.27 -0.55 8.53 7.94 1s6dA12 ASN 22 HA 0.42 0.31 0.78 -0.75 4.76 5.52 1s6dA12 ASN 22 HB2 0.16 0.02 -0.16 -0.04 2.88 2.86 1s6dA12 ASN 22 HB3 0.11 0.04 0.01 -0.04 2.79 2.91 1s6dA12 ASN 22 HD21 0.26 0.08 0.07 -0.04 7.03 7.40 1s6dA12 ASN 22 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.66 1s6dA12 HIS 23 H 0.31 0.13 0.03 -0.55 8.41 8.33 1s6dA12 HIS 23 HA -0.25 0.19 0.33 -0.75 4.63 4.15 1s6dA12 HIS 23 HB2 -0.08 -0.11 -0.02 -0.04 3.26 3.02 1s6dA12 HIS 23 HB3 -0.54 -0.02 -0.00 -0.04 3.20 2.59 1s6dA12 HIS 23 HD2 -0.04 0.01 0.03 -0.04 6.97 6.92 1s6dA12 HIS 23 HE1 -0.08 0.05 -0.01 -0.04 7.75 7.67 1s6dA12 CYS 24 H 0.18 0.09 -0.10 -0.55 8.50 8.11 1s6dA12 CYS 24 HA 0.21 0.08 0.20 -0.75 4.58 4.32 1s6dA12 CYS 24 HB2 0.09 -0.03 -0.01 -0.04 2.97 2.98 1s6dA12 CYS 24 HB3 0.11 0.13 -0.10 -0.04 2.97 3.07 1s6dA12 GLY 25 H 0.26 -0.03 -1.21 -0.55 8.43 6.90 1s6dA12 GLY 25 HA2 0.16 0.05 0.28 -0.51 4.01 4.00 1s6dA12 GLY 25 HA3 0.76 0.23 0.17 -0.51 4.01 4.65 1s6dA12 MET 26 H 0.32 0.35 -0.05 -0.55 8.47 8.55 1s6dA12 MET 26 HA 0.19 0.09 0.27 -0.75 4.52 4.31 1s6dA12 MET 26 HB2 0.36 0.08 0.17 -0.04 2.15 2.73 1s6dA12 MET 26 HB3 0.23 -0.00 -0.04 -0.04 2.03 2.17 1s6dA12 MET 26 HG2 0.12 -0.00 -0.03 -0.04 2.63 2.68 1s6dA12 MET 26 HG3 0.10 0.05 -0.01 -0.04 2.56 2.66 1s6dA12 MET 26 HE3 0.00 0.02 -0.00 -0.04 2.10 2.08 1s6dA12 TYR 27 H 0.36 0.18 -0.30 -0.55 8.29 7.98 1s6dA12 TYR 27 HA 0.06 0.03 0.35 -0.75 4.56 4.25 1s6dA12 TYR 27 HB2 0.10 0.02 0.12 -0.04 3.06 3.26 1s6dA12 TYR 27 HB3 0.09 0.25 0.09 -0.04 2.98 3.37 1s6dA12 TYR 27 HD2 0.04 -0.01 0.02 -0.04 7.15 7.16 1s6dA12 TYR 27 HE2 0.02 -0.01 0.01 -0.04 6.85 6.83 1s6dA12 LEU 28 H 0.20 0.46 -0.35 -0.55 8.37 8.13 1s6dA12 LEU 28 HA -0.11 0.12 0.77 -0.75 4.35 4.38 1s6dA12 LEU 28 HB2 0.05 0.04 0.10 -0.04 1.64 1.79 1s6dA12 LEU 28 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 1s6dA12 LEU 28 HG 0.18 0.19 0.05 -0.04 1.64 2.01 1s6dA12 LEU 28 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.71 1s6dA12 LEU 28 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 1s6dA12 MET 29 H 0.20 0.50 0.08 -0.55 8.47 8.71 1s6dA12 MET 29 HA 0.15 0.03 0.66 -0.75 4.52 4.61 1s6dA12 MET 29 HB2 0.40 0.04 -0.18 -0.04 2.15 2.38 1s6dA12 MET 29 HB3 0.11 0.02 0.05 -0.04 2.03 2.18 1s6dA12 MET 29 HG2 0.09 0.04 0.07 -0.04 2.63 2.79 1s6dA12 MET 29 HG3 0.42 -0.05 -0.05 -0.04 2.56 2.83 1s6dA12 MET 29 HE3 -0.16 0.00 0.00 -0.04 2.10 1.91 1s6dA12 LYS 30 H 0.03 0.18 -0.51 -0.55 8.42 7.57 1s6dA12 LYS 30 HA 0.03 0.12 0.52 -0.75 4.32 4.24 1s6dA12 LYS 30 HB2 -0.01 0.14 0.06 -0.04 1.87 2.02 1s6dA12 LYS 30 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.72 1s6dA12 LYS 30 HG2 0.06 -0.02 -0.12 -0.04 1.46 1.34 1s6dA12 LYS 30 HG3 0.08 -0.09 -0.21 -0.04 1.46 1.20 1s6dA12 LYS 30 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 1s6dA12 LYS 30 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1s6dA12 LYS 30 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.92 1s6dA12 LYS 30 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1s6dA12 ASN 31 H -0.01 0.15 -0.18 -0.55 8.53 7.94 1s6dA12 ASN 31 HA -0.01 0.19 0.74 -0.75 4.76 4.92 1s6dA12 ASN 31 HB2 -0.04 0.03 0.05 -0.04 2.88 2.88 1s6dA12 ASN 31 HB3 -0.02 0.02 -0.04 -0.04 2.79 2.71 1s6dA12 ASN 31 HD21 -0.06 0.01 0.01 -0.04 7.03 6.95 1s6dA12 ASN 31 HD22 -0.04 -0.01 -0.00 -0.04 7.74 7.65 1s6dA12 LEU 32 H 0.03 0.02 -0.37 -0.55 8.37 7.50 1s6dA12 LEU 32 HA 0.02 0.11 0.69 -0.75 4.35 4.42 1s6dA12 LEU 32 HB2 0.08 0.06 0.13 -0.04 1.64 1.86 1s6dA12 LEU 32 HB3 0.06 -0.05 0.11 -0.04 1.64 1.72 1s6dA12 LEU 32 HG 0.06 0.13 0.11 -0.04 1.64 1.89 1s6dA12 LEU 32 HD13 0.17 -0.11 -0.04 -0.04 0.93 0.91 1s6dA12 LEU 32 HD23 0.04 -0.02 0.09 -0.04 0.89 0.95 1s6dA12 GLY 33 H 0.02 0.09 -0.47 -0.55 8.43 7.52 1s6dA12 GLY 33 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 1s6dA12 GLY 33 HA3 0.00 0.15 0.70 -0.51 4.01 4.36 1s6dA12 GLU 34 H -0.00 0.19 0.02 -0.55 8.60 8.26 1s6dA12 GLU 34 HA -0.01 0.10 0.80 -0.75 4.29 4.42 1s6dA12 GLU 34 HB2 0.00 0.05 -0.20 -0.04 2.09 1.90 1s6dA12 GLU 34 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 1s6dA12 GLU 34 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 1s6dA12 GLU 34 HG3 -0.01 0.00 0.12 -0.04 2.34 2.41 1s6dA12 ARG 35 H -0.02 0.12 0.08 -0.55 8.46 8.09 1s6dA12 ARG 35 HA -0.01 0.14 0.76 -0.75 4.34 4.48 1s6dA12 ARG 35 HB2 -0.02 -0.00 0.03 -0.04 1.90 1.87 1s6dA12 ARG 35 HB3 -0.02 0.01 0.05 -0.04 1.80 1.80 1s6dA12 ARG 35 HG2 -0.03 0.01 0.02 -0.04 1.67 1.62 1s6dA12 ARG 35 HG3 -0.03 -0.00 -0.05 -0.04 1.67 1.55 1s6dA12 ARG 35 HD2 -0.03 -0.01 -0.13 -0.04 3.22 3.02 1s6dA12 ARG 35 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.11 1s6dA12 SER 36 H -0.01 0.26 0.21 -0.55 8.46 8.37 1s6dA12 SER 36 HA -0.01 0.03 0.39 -0.75 4.49 4.15 1s6dA12 SER 36 HB2 -0.01 0.13 -0.63 -0.04 3.95 3.41 1s6dA12 SER 36 HB3 -0.01 -0.01 -0.16 -0.04 3.93 3.71 1s6dA12 GLN 37 H -0.01 0.16 -0.03 -0.55 8.47 8.04 1s6dA12 GLN 37 HA -0.01 0.08 0.42 -0.75 4.36 4.10 1s6dA12 GLN 37 HB2 -0.01 0.06 -0.33 -0.04 2.15 1.82 1s6dA12 GLN 37 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.12 1s6dA12 GLN 37 HG2 -0.00 -0.02 0.06 -0.04 2.40 2.40 1s6dA12 GLN 37 HG3 -0.00 0.06 0.13 -0.04 2.39 2.54 1s6dA12 GLN 37 HE21 -0.00 0.02 0.03 -0.04 6.97 6.97 1s6dA12 GLN 37 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1s6dA12 VAL 38 H -0.00 0.30 0.08 -0.55 8.24 8.06 1s6dA12 VAL 38 HA -0.00 0.05 0.39 -0.75 4.13 3.81 1s6dA12 VAL 38 HB -0.01 0.21 -0.09 -0.04 2.12 2.19 1s6dA12 VAL 38 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 1s6dA12 VAL 38 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 1s6dA12 SER 39 H -0.00 0.12 0.08 -0.55 8.46 8.11 1s6dA12 SER 39 HA -0.00 0.09 0.31 -0.75 4.49 4.14 1s6dA12 SER 39 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.05 1s6dA12 SER 39 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.97 1s6dA12 PRO 40 HA -0.00 0.07 0.48 -0.51 4.44 4.48 1s6dA12 PRO 40 HB2 0.00 0.01 0.07 -0.04 2.28 2.31 1s6dA12 PRO 40 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1s6dA12 PRO 40 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 1s6dA12 PRO 40 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 1s6dA12 PRO 40 HD2 -0.00 0.05 0.11 -0.04 3.68 3.79 1s6dA12 PRO 40 HD3 -0.00 0.13 0.00 -0.04 3.65 3.73 1s6dA12 ARG 41 H 0.00 0.38 0.20 -0.55 8.46 8.48 1s6dA12 ARG 41 HA 0.00 0.02 0.28 -0.75 4.34 3.89 1s6dA12 ARG 41 HB2 0.00 0.06 0.19 -0.04 1.90 2.11 1s6dA12 ARG 41 HB3 0.00 -0.02 0.11 -0.04 1.80 1.85 1s6dA12 ARG 41 HG2 0.00 -0.02 0.00 -0.04 1.67 1.62 1s6dA12 ARG 41 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1s6dA12 ARG 41 HD2 0.00 0.06 0.03 -0.04 3.22 3.28 1s6dA12 ARG 41 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1s6dA12 MET 42 H 0.00 0.17 0.02 -0.55 8.47 8.12 1s6dA12 MET 42 HA 0.00 0.19 0.73 -0.75 4.52 4.69 1s6dA12 MET 42 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.08 1s6dA12 MET 42 HB3 0.01 -0.01 0.01 -0.04 2.03 1.99 1s6dA12 MET 42 HG2 0.00 0.27 -0.36 -0.04 2.63 2.50 1s6dA12 MET 42 HG3 0.00 -0.09 -0.30 -0.04 2.56 2.13 1s6dA12 MET 42 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 1s6dA12 ARG 43 H 0.00 0.23 -0.09 -0.55 8.46 8.05 1s6dA12 ARG 43 HA 0.01 0.08 0.52 -0.75 4.34 4.19 1s6dA12 ARG 43 HB2 0.00 0.01 -0.18 -0.04 1.90 1.69 1s6dA12 ARG 43 HB3 0.00 0.01 0.14 -0.04 1.80 1.92 1s6dA12 ARG 43 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 1s6dA12 ARG 43 HG3 0.01 0.09 0.19 -0.04 1.67 1.92 1s6dA12 ARG 43 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 1s6dA12 ARG 43 HD3 0.00 -0.05 -0.23 -0.04 3.22 2.91 1s6dA12 GLU 44 H 0.01 0.18 -0.11 -0.55 8.60 8.14 1s6dA12 GLU 44 HA -0.01 0.23 0.82 -0.75 4.29 4.58 1s6dA12 GLU 44 HB2 0.00 -0.05 -0.07 -0.04 2.09 1.94 1s6dA12 GLU 44 HB3 -0.00 -0.01 0.20 -0.04 1.99 2.14 1s6dA12 GLU 44 HG2 -0.01 0.05 0.06 -0.04 2.34 2.41 1s6dA12 GLU 44 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 1s6dA12 GLU 45 H -0.03 0.26 -0.03 -0.55 8.60 8.25 1s6dA12 GLU 45 HA -0.06 0.22 0.82 -0.75 4.29 4.52 1s6dA12 GLU 45 HB2 -0.14 -0.06 -0.00 -0.04 2.09 1.85 1s6dA12 GLU 45 HB3 0.01 0.03 -0.13 -0.04 1.99 1.86 1s6dA12 GLU 45 HG2 -0.14 0.03 -0.21 -0.04 2.34 1.97 1s6dA12 GLU 45 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.17 1s6dA12 ASP 46 H -0.21 0.17 -0.08 -0.55 8.40 7.73 1s6dA12 ASP 46 HA -0.16 0.12 0.73 -0.75 4.63 4.56 1s6dA12 ASP 46 HB2 -0.05 0.02 -0.40 -0.04 2.71 2.23 1s6dA12 ASP 46 HB3 -0.06 -0.04 0.09 -0.04 2.70 2.66 1s6dA12 HIS 47 H -0.38 0.17 0.07 -0.55 8.41 7.72 1s6dA12 HIS 47 HA 0.02 0.11 0.91 -0.75 4.63 4.92 1s6dA12 HIS 47 HB2 0.13 0.16 -0.47 -0.04 3.26 3.04 1s6dA12 HIS 47 HB3 0.12 -0.19 -0.04 -0.04 3.20 3.04 1s6dA12 HIS 47 HD2 0.14 0.04 -0.07 -0.04 6.97 7.03 1s6dA12 HIS 47 HE1 0.04 0.08 -0.03 -0.04 7.75 7.79 1s6dA12 LYS 48 H 0.06 -0.24 0.15 -0.55 8.42 7.84 1s6dA12 LYS 48 HA -0.12 0.10 0.46 -0.75 4.32 4.02 1s6dA12 LYS 48 HB2 -0.22 0.11 -0.64 -0.04 1.87 1.07 1s6dA12 LYS 48 HB3 -0.15 0.03 -0.08 -0.04 1.79 1.55 1s6dA12 LYS 48 HG2 -0.41 -0.06 0.17 -0.04 1.46 1.11 1s6dA12 LYS 48 HG3 -1.05 0.11 0.11 -0.04 1.46 0.59 1s6dA12 LYS 48 HD2 -0.18 -0.02 -0.04 -0.04 1.69 1.41 1s6dA12 LYS 48 HD3 -0.22 0.01 0.01 -0.04 1.68 1.45 1s6dA12 LYS 48 HE2 -0.16 0.02 -0.00 -0.04 2.99 2.80 1s6dA12 LYS 48 HE3 -0.53 0.03 -0.01 -0.04 2.99 2.44 1s6dA12 GLN 49 H -0.02 0.10 0.24 -0.55 8.47 8.24 1s6dA12 GLN 49 HA -0.03 0.26 0.89 -0.75 4.36 4.72 1s6dA12 GLN 49 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 1s6dA12 GLN 49 HB3 -0.03 0.07 0.01 -0.04 2.02 2.03 1s6dA12 GLN 49 HG2 -0.03 0.02 0.08 -0.04 2.40 2.42 1s6dA12 GLN 49 HG3 -0.03 0.04 -0.06 -0.04 2.39 2.29 1s6dA12 GLN 49 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1s6dA12 GLN 49 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 1s6dA12 LEU 50 H -0.00 -0.17 0.16 -0.55 8.37 7.81 1s6dA12 LEU 50 HA -0.11 0.22 0.45 -0.75 4.35 4.15 1s6dA12 LEU 50 HB2 -0.02 -0.19 0.15 -0.04 1.64 1.54 1s6dA12 LEU 50 HB3 -0.54 0.09 0.06 -0.04 1.64 1.21 1s6dA12 LEU 50 HG -0.05 0.01 0.05 -0.04 1.64 1.61 1s6dA12 LEU 50 HD13 0.16 0.01 0.05 -0.04 0.93 1.11 1s6dA12 LEU 50 HD23 -0.21 0.04 0.05 -0.04 0.89 0.73 1s6dA12 CYS 51 H -0.01 -0.04 -0.47 -0.55 8.50 7.43 1s6dA12 CYS 51 HA -0.01 0.30 0.85 -0.75 4.58 4.97 1s6dA12 CYS 51 HB2 0.03 0.29 0.22 -0.04 2.97 3.47 1s6dA12 CYS 51 HB3 0.07 -0.43 0.08 -0.04 2.97 2.64 1s6dA12 CYS 52 H -0.02 0.07 -0.07 -0.55 8.50 7.94 1s6dA12 CYS 52 HA -0.01 0.07 0.25 -0.75 4.58 4.13 1s6dA12 CYS 52 HB2 -0.02 0.01 0.17 -0.04 2.97 3.09 1s6dA12 CYS 52 HB3 -0.02 0.06 0.08 -0.04 2.97 3.05 1s6dA12 MET 53 H -0.04 -0.02 -0.99 -0.55 8.47 6.88 1s6dA12 MET 53 HA -0.03 0.11 0.44 -0.75 4.52 4.30 1s6dA12 MET 53 HB2 -0.06 0.10 0.16 -0.04 2.15 2.31 1s6dA12 MET 53 HB3 -0.07 -0.01 0.12 -0.04 2.03 2.03 1s6dA12 MET 53 HG2 -0.03 0.03 -0.02 -0.04 2.63 2.57 1s6dA12 MET 53 HG3 -0.04 -0.02 -0.01 -0.04 2.56 2.45 1s6dA12 MET 53 HE3 -0.04 0.01 -0.13 -0.04 2.10 1.90 1s6dA12 GLN 54 H -0.05 0.27 0.03 -0.55 8.47 8.17 1s6dA12 GLN 54 HA -0.02 0.10 0.40 -0.75 4.36 4.08 1s6dA12 GLN 54 HB2 -0.03 0.07 0.11 -0.04 2.15 2.25 1s6dA12 GLN 54 HB3 -0.01 0.08 -0.07 -0.04 2.02 1.98 1s6dA12 GLN 54 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 1s6dA12 GLN 54 HG3 -0.03 -0.03 -0.00 -0.04 2.39 2.29 1s6dA12 GLN 54 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.93 1s6dA12 GLN 54 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1s6dA12 LEU 55 H -0.02 0.46 -0.30 -0.55 8.37 7.97 1s6dA12 LEU 55 HA -0.00 -0.04 0.42 -0.75 4.35 3.98 1s6dA12 LEU 55 HB2 -0.01 0.06 0.04 -0.04 1.64 1.68 1s6dA12 LEU 55 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.54 1s6dA12 LEU 55 HG 0.00 -0.08 -0.08 -0.04 1.64 1.45 1s6dA12 LEU 55 HD13 -0.00 -0.04 -0.39 -0.04 0.93 0.46 1s6dA12 LEU 55 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 1s6dA12 LYS 56 H -0.01 0.38 -0.52 -0.55 8.42 7.71 1s6dA12 LYS 56 HA -0.01 0.11 0.56 -0.75 4.32 4.23 1s6dA12 LYS 56 HB2 -0.01 0.06 0.12 -0.04 1.87 2.00 1s6dA12 LYS 56 HB3 -0.01 0.10 0.10 -0.04 1.79 1.93 1s6dA12 LYS 56 HG2 -0.01 -0.05 0.10 -0.04 1.46 1.46 1s6dA12 LYS 56 HG3 -0.01 -0.00 0.19 -0.04 1.46 1.60 1s6dA12 LYS 56 HD2 -0.01 0.04 0.04 -0.04 1.69 1.73 1s6dA12 LYS 56 HD3 -0.01 0.00 0.06 -0.04 1.68 1.69 1s6dA12 LYS 56 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.97 1s6dA12 LYS 56 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 1s6dA12 ASN 57 H -0.01 0.31 -0.68 -0.55 8.53 7.60 1s6dA12 ASN 57 HA -0.01 0.12 0.83 -0.75 4.76 4.95 1s6dA12 ASN 57 HB2 -0.01 -0.03 0.15 -0.04 2.88 2.95 1s6dA12 ASN 57 HB3 -0.01 -0.05 -0.03 -0.04 2.79 2.67 1s6dA12 ASN 57 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 1s6dA12 ASN 57 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1s6dA12 LEU 58 H -0.00 0.19 -0.09 -0.55 8.37 7.92 1s6dA12 LEU 58 HA 0.00 0.08 0.64 -0.75 4.35 4.31 1s6dA12 LEU 58 HB2 0.00 0.15 0.13 -0.04 1.64 1.88 1s6dA12 LEU 58 HB3 0.01 -0.08 0.00 -0.04 1.64 1.52 1s6dA12 LEU 58 HG 0.00 0.15 -0.03 -0.04 1.64 1.72 1s6dA12 LEU 58 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.78 1s6dA12 LEU 58 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 1s6dA12 ASP 59 H 0.00 0.04 0.13 -0.55 8.40 8.02 1s6dA12 ASP 59 HA 0.00 0.20 0.51 -0.75 4.63 4.59 1s6dA12 ASP 59 HB2 0.01 0.05 0.17 -0.04 2.71 2.90 1s6dA12 ASP 59 HB3 0.01 -0.33 0.03 -0.04 2.70 2.37 1s6dA12 GLU 60 H -0.00 0.23 0.20 -0.55 8.60 8.49 1s6dA12 GLU 60 HA -0.00 0.22 0.34 -0.75 4.29 4.09 1s6dA12 GLU 60 HB2 -0.00 -0.01 0.19 -0.04 2.09 2.23 1s6dA12 GLU 60 HB3 -0.00 0.00 0.03 -0.04 1.99 1.98 1s6dA12 GLU 60 HG2 -0.00 0.10 0.16 -0.04 2.34 2.56 1s6dA12 GLU 60 HG3 -0.00 0.04 0.09 -0.04 2.34 2.42 1s6dA12 LYS 61 H 0.00 -0.02 -0.45 -0.55 8.42 7.40 1s6dA12 LYS 61 HA 0.00 0.26 0.77 -0.75 4.32 4.60 1s6dA12 LYS 61 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 1s6dA12 LYS 61 HB3 0.00 0.04 -0.02 -0.04 1.79 1.78 1s6dA12 LYS 61 HG2 0.01 -0.12 -0.06 -0.04 1.46 1.25 1s6dA12 LYS 61 HG3 0.01 -0.02 -0.26 -0.04 1.46 1.15 1s6dA12 LYS 61 HD2 0.01 0.00 -0.03 -0.04 1.69 1.62 1s6dA12 LYS 61 HD3 0.00 0.06 -0.02 -0.04 1.68 1.68 1s6dA12 LYS 61 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1s6dA12 LYS 61 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1s6dA12 CYS 62 H 0.01 0.31 -0.25 -0.55 8.50 8.02 1s6dA12 CYS 62 HA 0.02 0.07 0.83 -0.75 4.58 4.74 1s6dA12 CYS 62 HB2 0.01 0.14 0.21 -0.04 2.97 3.29 1s6dA12 CYS 62 HB3 0.02 -0.09 0.18 -0.04 2.97 3.03 1s6dA12 MET 63 H 0.00 0.26 -0.40 -0.55 8.47 7.78 1s6dA12 MET 63 HA 0.00 -0.02 0.31 -0.75 4.52 4.05 1s6dA12 MET 63 HB2 -0.00 0.24 0.12 -0.04 2.15 2.47 1s6dA12 MET 63 HB3 -0.01 -0.17 -0.20 -0.04 2.03 1.61 1s6dA12 MET 63 HG2 0.00 -0.16 -0.16 -0.04 2.63 2.26 1s6dA12 MET 63 HG3 -0.00 0.01 -0.05 -0.04 2.56 2.48 1s6dA12 MET 63 HE3 -0.01 0.04 0.11 -0.04 2.10 2.21 1s6dA12 CYS 64 H 0.01 0.24 -0.39 -0.55 8.50 7.81 1s6dA12 CYS 64 HA -0.00 0.12 0.38 -0.75 4.58 4.32 1s6dA12 CYS 64 HB2 0.00 0.01 -0.04 -0.04 2.97 2.90 1s6dA12 CYS 64 HB3 -0.00 0.12 0.08 -0.04 2.97 3.13 1s6dA12 PRO 65 HA 0.01 0.18 0.44 -0.51 4.44 4.56 1s6dA12 PRO 65 HB2 0.02 -0.07 0.05 -0.04 2.28 2.23 1s6dA12 PRO 65 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 1s6dA12 PRO 65 HG2 0.02 -0.09 0.21 -0.04 2.03 2.13 1s6dA12 PRO 65 HG3 0.01 0.15 0.14 -0.04 2.03 2.29 1s6dA12 PRO 65 HD2 0.01 -0.07 -0.17 -0.04 3.68 3.42 1s6dA12 PRO 65 HD3 0.01 0.25 0.04 -0.04 3.65 3.90 1s6dA12 ALA 66 H 0.02 0.37 0.07 -0.55 8.40 8.31 1s6dA12 ALA 66 HA 0.07 -0.05 0.51 -0.75 4.34 4.11 1s6dA12 ALA 66 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1s6dA12 ILE 67 H 0.01 0.12 -0.24 -0.55 8.25 7.60 1s6dA12 ILE 67 HA -0.02 -0.00 0.18 -0.75 4.18 3.59 1s6dA12 ILE 67 HB -0.01 0.21 -0.01 -0.04 1.89 2.04 1s6dA12 ILE 67 HG12 -0.00 -0.13 -0.05 -0.04 1.49 1.27 1s6dA12 ILE 67 HG13 -0.01 0.07 -0.27 -0.04 1.21 0.97 1s6dA12 ILE 67 HG23 -0.04 0.02 -0.09 -0.04 0.93 0.78 1s6dA12 ILE 67 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 1s6dA12 MET 68 H -0.00 0.21 -0.59 -0.55 8.47 7.54 1s6dA12 MET 68 HA -0.02 0.07 0.34 -0.75 4.52 4.15 1s6dA12 MET 68 HB2 -0.01 0.16 0.20 -0.04 2.15 2.46 1s6dA12 MET 68 HB3 -0.02 -0.02 0.03 -0.04 2.03 1.98 1s6dA12 MET 68 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 1s6dA12 MET 68 HG3 -0.01 0.04 0.05 -0.04 2.56 2.60 1s6dA12 MET 68 HE3 -0.00 0.06 -0.07 -0.04 2.10 2.04 1s6dA12 MET 69 H 0.00 0.30 0.08 -0.55 8.47 8.31 1s6dA12 MET 69 HA -0.05 0.05 0.38 -0.75 4.52 4.15 1s6dA12 MET 69 HB2 0.10 0.06 0.22 -0.04 2.15 2.49 1s6dA12 MET 69 HB3 0.05 -0.06 0.06 -0.04 2.03 2.04 1s6dA12 MET 69 HG2 -0.06 0.09 0.13 -0.04 2.63 2.74 1s6dA12 MET 69 HG3 -0.13 -0.16 0.08 -0.04 2.56 2.31 1s6dA12 MET 69 HE3 -0.37 -0.02 0.01 -0.04 2.10 1.68 1s6dA12 MET 70 H 0.03 0.55 -0.54 -0.55 8.47 7.96 1s6dA12 MET 70 HA 0.14 -0.05 0.34 -0.75 4.52 4.19 1s6dA12 MET 70 HB2 0.03 -0.18 -0.05 -0.04 2.15 1.91 1s6dA12 MET 70 HB3 -0.02 0.07 -0.03 -0.04 2.03 2.02 1s6dA12 MET 70 HG2 -0.29 0.11 -0.81 -0.04 2.63 1.59 1s6dA12 MET 70 HG3 -0.11 0.04 -0.03 -0.04 2.56 2.41 1s6dA12 MET 70 HE3 -0.25 -0.02 -0.06 -0.04 2.10 1.73 1s6dA12 LEU 71 H -0.06 0.59 -0.20 -0.55 8.37 8.16 1s6dA12 LEU 71 HA -0.56 0.10 0.80 -0.75 4.35 3.94 1s6dA12 LEU 71 HB2 -0.10 0.11 0.10 -0.04 1.64 1.71 1s6dA12 LEU 71 HB3 -0.18 -0.12 0.14 -0.04 1.64 1.44 1s6dA12 LEU 71 HG -0.27 0.10 -0.07 -0.04 1.64 1.36 1s6dA12 LEU 71 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.62 1s6dA12 LEU 71 HD23 -0.90 -0.01 -0.08 -0.04 0.89 -0.14 1s6dA12 ASN 72 H 0.12 0.26 -0.45 -0.55 8.53 7.91 1s6dA12 ASN 72 HA 0.12 0.28 0.94 -0.75 4.76 5.34 1s6dA12 ASN 72 HB2 -0.02 -0.06 0.08 -0.04 2.88 2.83 1s6dA12 ASN 72 HB3 -0.01 -0.06 0.14 -0.04 2.79 2.82 1s6dA12 ASN 72 HD21 -0.05 -0.08 -0.11 -0.04 7.03 6.75 1s6dA12 ASN 72 HD22 -0.02 -0.03 -0.16 -0.04 7.74 7.48 1s6dA12 GLU 73 H 0.32 0.07 -0.10 -0.55 8.60 8.35 1s6dA12 GLU 73 HA 0.20 0.05 0.41 -0.75 4.29 4.19 1s6dA12 GLU 73 HB2 0.43 0.16 0.10 -0.04 2.09 2.73 1s6dA12 GLU 73 HB3 0.20 -0.04 -0.04 -0.04 1.99 2.06 1s6dA12 GLU 73 HG2 0.33 -0.01 0.09 -0.04 2.34 2.71 1s6dA12 GLU 73 HG3 0.34 -0.02 0.01 -0.04 2.34 2.63 1s6dA12 PRO 74 HA -0.01 0.14 0.38 -0.51 4.44 4.45 1s6dA12 PRO 74 HB2 -0.04 0.04 0.21 -0.04 2.28 2.45 1s6dA12 PRO 74 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1s6dA12 PRO 74 HG2 -0.00 0.04 0.04 -0.04 2.03 2.07 1s6dA12 PRO 74 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1s6dA12 PRO 74 HD2 0.08 0.10 0.10 -0.04 3.68 3.92 1s6dA12 PRO 74 HD3 0.14 0.09 0.20 -0.04 3.65 4.04 1s6dA12 MET 75 H -0.08 0.48 -1.03 -0.55 8.47 7.29 1s6dA12 MET 75 HA -0.34 0.09 0.47 -0.75 4.52 3.99 1s6dA12 MET 75 HB2 -0.32 -0.06 -0.47 -0.04 2.15 1.25 1s6dA12 MET 75 HB3 -1.07 -0.01 0.03 -0.04 2.03 0.95 1s6dA12 MET 75 HG2 -0.27 0.18 0.15 -0.04 2.63 2.65 1s6dA12 MET 75 HG3 -0.29 -0.04 -0.03 -0.04 2.56 2.16 1s6dA12 MET 75 HE3 -0.22 0.00 0.01 -0.04 2.10 1.85 1s6dA12 TRP 76 H -0.01 0.39 -0.16 -0.55 7.97 7.63 1s6dA12 TRP 76 HA 0.01 -0.04 0.65 -0.75 4.62 4.48 1s6dA12 TRP 76 HB2 0.02 -0.07 -0.46 -0.04 3.23 2.68 1s6dA12 TRP 76 HB3 0.01 0.08 0.13 -0.04 3.23 3.41 1s6dA12 TRP 76 HD1 0.03 -0.16 -0.15 -0.04 7.22 6.90 1s6dA12 TRP 76 HE1 0.02 -0.01 0.09 -0.04 10.20 10.25 1s6dA12 TRP 76 HE3 0.01 -0.17 0.10 -0.04 7.59 7.49 1s6dA12 TRP 76 HZ2 0.03 -0.07 0.03 -0.04 7.44 7.39 1s6dA12 TRP 76 HZ3 0.02 -0.04 -0.07 -0.04 7.13 6.99 1s6dA12 TRP 76 HH2 0.04 -0.14 -0.14 -0.04 7.19 6.91 1s6dA12 ILE 77 H 0.12 0.02 -0.01 -0.55 8.25 7.83 1s6dA12 ILE 77 HA 0.08 0.38 0.98 -0.75 4.18 4.86 1s6dA12 ILE 77 HB 0.03 -0.09 0.19 -0.04 1.89 1.98 1s6dA12 ILE 77 HG12 -0.01 -0.05 -0.16 -0.04 1.49 1.23 1s6dA12 ILE 77 HG13 -0.00 0.07 -0.05 -0.04 1.21 1.18 1s6dA12 ILE 77 HG23 0.03 0.04 0.08 -0.04 0.93 1.04 1s6dA12 ILE 77 HD13 0.04 0.06 -0.46 -0.04 0.88 0.47 1s6dA12 ARG 78 H 0.04 0.22 0.11 -0.55 8.46 8.28 1s6dA12 ARG 78 HA 0.04 0.15 0.55 -0.75 4.34 4.33 1s6dA12 ARG 78 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 1s6dA12 ARG 78 HB3 0.02 0.05 0.21 -0.04 1.80 2.05 1s6dA12 ARG 78 HG2 0.02 0.04 0.06 -0.04 1.67 1.75 1s6dA12 ARG 78 HG3 0.03 0.00 -0.01 -0.04 1.67 1.64 1s6dA12 ARG 78 HD2 0.02 -0.02 0.04 -0.04 3.22 3.21 1s6dA12 ARG 78 HD3 0.02 0.02 0.05 -0.04 3.22 3.26 1s6dA12 MET 79 H 0.10 -0.07 -0.91 -0.55 8.47 7.05 1s6dA12 MET 79 HA 0.07 0.28 0.87 -0.75 4.52 4.99 1s6dA12 MET 79 HB2 0.13 0.07 -0.03 -0.04 2.15 2.28 1s6dA12 MET 79 HB3 0.05 0.13 0.01 -0.04 2.03 2.17 1s6dA12 MET 79 HG2 0.05 -0.10 -0.07 -0.04 2.63 2.47 1s6dA12 MET 79 HG3 0.15 -0.16 0.03 -0.04 2.56 2.54 1s6dA12 MET 79 HE3 -0.28 -0.06 -0.26 -0.04 2.10 1.46 1s6dA12 ARG 80 H 0.22 0.10 -0.01 -0.55 8.46 8.22 1s6dA12 ARG 80 HA 0.20 0.02 0.38 -0.75 4.34 4.18 1s6dA12 ARG 80 HB2 -0.02 -0.01 0.00 -0.04 1.90 1.84 1s6dA12 ARG 80 HB3 0.37 0.01 0.14 -0.04 1.80 2.28 1s6dA12 ARG 80 HG2 0.21 0.04 -0.17 -0.04 1.67 1.71 1s6dA12 ARG 80 HG3 0.11 -0.15 0.04 -0.04 1.67 1.63 1s6dA12 ARG 80 HD2 0.02 -0.15 -0.20 -0.04 3.22 2.85 1s6dA12 ARG 80 HD3 0.05 0.31 0.05 -0.04 3.22 3.59 1s6dA12 ASP 81 H 0.06 0.11 -0.59 -0.55 8.40 7.44 1s6dA12 ASP 81 HA 0.00 0.05 0.30 -0.75 4.63 4.22 1s6dA12 ASP 81 HB2 0.03 0.03 -0.10 -0.04 2.71 2.63 1s6dA12 ASP 81 HB3 0.01 0.06 -0.10 -0.04 2.70 2.63 1s6dA12 GLN 82 H 0.03 0.36 -0.44 -0.55 8.47 7.88 1s6dA12 GLN 82 HA -0.02 0.11 0.67 -0.75 4.36 4.37 1s6dA12 GLN 82 HB2 0.01 0.03 0.08 -0.04 2.15 2.24 1s6dA12 GLN 82 HB3 0.03 0.05 0.08 -0.04 2.02 2.13 1s6dA12 GLN 82 HG2 -0.01 0.05 -0.04 -0.04 2.40 2.36 1s6dA12 GLN 82 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.30 1s6dA12 GLN 82 HE21 0.00 0.05 -0.02 -0.04 6.97 6.96 1s6dA12 GLN 82 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 1s6dA12 VAL 83 H 0.02 0.19 0.04 -0.55 8.24 7.95 1s6dA12 VAL 83 HA -0.06 0.04 0.47 -0.75 4.13 3.83 1s6dA12 VAL 83 HB -0.25 -0.04 0.10 -0.04 2.12 1.89 1s6dA12 VAL 83 HG13 0.21 0.04 -0.11 -0.04 0.97 1.06 1s6dA12 VAL 83 HG23 -0.50 -0.01 -0.02 -0.04 0.95 0.38 1s6dA12 MET 84 H -0.06 0.33 -0.83 -0.55 8.47 7.36 1s6dA12 MET 84 HA -0.10 0.06 0.28 -0.75 4.52 4.01 1s6dA12 MET 84 HB2 -0.05 0.16 0.00 -0.04 2.15 2.23 1s6dA12 MET 84 HB3 -0.06 0.01 -0.03 -0.04 2.03 1.90 1s6dA12 MET 84 HG2 -0.06 -0.02 -0.06 -0.04 2.63 2.45 1s6dA12 MET 84 HG3 -0.04 -0.01 -0.20 -0.04 2.56 2.27 1s6dA12 MET 84 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.98 1s6dA12 SER 85 H -0.10 0.34 -0.02 -0.55 8.46 8.14 1s6dA12 SER 85 HA -0.43 0.06 0.32 -0.75 4.49 3.67 1s6dA12 SER 85 HB2 -0.16 0.03 0.15 -0.04 3.95 3.93 1s6dA12 SER 85 HB3 -0.14 0.08 0.05 -0.04 3.93 3.89 1s6dA12 MET 86 H -0.06 0.13 -1.06 -0.55 8.47 6.92 1s6dA12 MET 86 HA 0.06 0.12 0.76 -0.75 4.52 4.71 1s6dA12 MET 86 HB2 -0.04 0.04 0.12 -0.04 2.15 2.23 1s6dA12 MET 86 HB3 0.02 -0.05 0.04 -0.04 2.03 1.99 1s6dA12 MET 86 HG2 -0.04 0.10 -0.10 -0.04 2.63 2.56 1s6dA12 MET 86 HG3 -0.04 -0.00 -0.02 -0.04 2.56 2.45 1s6dA12 MET 86 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 1s6dA12 ALA 87 H -0.04 0.66 0.02 -0.55 8.40 8.49 1s6dA12 ALA 87 HA -0.00 -0.04 0.56 -0.75 4.34 4.11 1s6dA12 ALA 87 HB3 -0.13 0.00 0.13 -0.04 1.41 1.37 1s6dA12 HIS 88 H 0.22 0.09 -0.93 -0.55 8.41 7.25 1s6dA12 HIS 88 HA -0.03 0.20 0.87 -0.75 4.63 4.92 1s6dA12 HIS 88 HB2 -0.02 -0.01 0.01 -0.04 3.26 3.20 1s6dA12 HIS 88 HB3 -0.03 0.24 -0.04 -0.04 3.20 3.32 1s6dA12 HIS 88 HD2 -0.01 -0.02 -0.07 -0.04 6.97 6.83 1s6dA12 HIS 88 HE1 -0.01 -0.03 0.04 -0.04 7.75 7.71 1s6dA12 ASN 89 H 0.14 0.14 0.02 -0.55 8.53 8.28 1s6dA12 ASN 89 HA -0.25 0.19 0.85 -0.75 4.76 4.80 1s6dA12 ASN 89 HB2 -0.00 0.09 0.11 -0.04 2.88 3.05 1s6dA12 ASN 89 HB3 -0.07 -0.01 0.02 -0.04 2.79 2.69 1s6dA12 ASN 89 HD21 -0.12 0.02 -0.00 -0.04 7.03 6.89 1s6dA12 ASN 89 HD22 -0.05 -0.01 0.02 -0.04 7.74 7.65 1s6dA12 LEU 90 H 0.03 0.27 0.15 -0.55 8.37 8.28 1s6dA12 LEU 90 HA 0.01 0.09 0.56 -0.75 4.35 4.26 1s6dA12 LEU 90 HB2 0.03 0.05 0.22 -0.04 1.64 1.89 1s6dA12 LEU 90 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.52 1s6dA12 LEU 90 HG 0.08 0.07 0.12 -0.04 1.64 1.86 1s6dA12 LEU 90 HD13 0.11 -0.02 -0.14 -0.04 0.93 0.84 1s6dA12 LEU 90 HD23 0.06 -0.01 0.05 -0.04 0.89 0.94 1s6dA12 PRO 91 HA -0.01 0.13 0.41 -0.51 4.44 4.45 1s6dA12 PRO 91 HB2 -0.02 -0.00 -0.09 -0.04 2.28 2.12 1s6dA12 PRO 91 HB3 -0.02 0.01 -0.02 -0.04 2.02 1.96 1s6dA12 PRO 91 HG2 -0.02 0.17 -0.20 -0.04 2.03 1.94 1s6dA12 PRO 91 HG3 -0.02 0.17 -0.03 -0.04 2.03 2.11 1s6dA12 PRO 91 HD2 -0.02 -0.02 -0.81 -0.04 3.68 2.78 1s6dA12 PRO 91 HD3 -0.00 0.05 -0.10 -0.04 3.65 3.56 1s6dA12 ILE 92 H -0.05 0.15 -0.83 -0.55 8.25 6.96 1s6dA12 ILE 92 HA -0.04 -0.04 0.68 -0.75 4.18 4.03 1s6dA12 ILE 92 HB -0.11 0.01 0.14 -0.04 1.89 1.89 1s6dA12 ILE 92 HG12 -0.05 -0.17 -0.70 -0.04 1.49 0.53 1s6dA12 ILE 92 HG13 -0.08 0.22 -0.10 -0.04 1.21 1.21 1s6dA12 ILE 92 HG23 -0.07 0.00 -0.10 -0.04 0.93 0.72 1s6dA12 ILE 92 HD13 -0.07 0.01 0.10 -0.04 0.88 0.87 1s6dA12 GLU 93 H -0.04 0.73 0.05 -0.55 8.60 8.79 1s6dA12 GLU 93 HA -0.03 0.06 0.41 -0.75 4.29 3.98 1s6dA12 GLU 93 HB2 -0.02 0.12 0.24 -0.04 2.09 2.39 1s6dA12 GLU 93 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1s6dA12 GLU 93 HG2 -0.03 -0.03 0.07 -0.04 2.34 2.31 1s6dA12 GLU 93 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1s6dA12 CYS 94 H -0.02 0.19 -0.48 -0.55 8.50 7.64 1s6dA12 CYS 94 HA -0.01 0.14 0.65 -0.75 4.58 4.60 1s6dA12 CYS 94 HB2 -0.01 0.06 0.06 -0.04 2.97 3.04 1s6dA12 CYS 94 HB3 -0.01 0.02 -0.05 -0.04 2.97 2.89 1s6dA12 ASN 95 H -0.02 0.21 -0.67 -0.55 8.53 7.51 1s6dA12 ASN 95 HA -0.02 0.04 0.30 -0.75 4.76 4.33 1s6dA12 ASN 95 HB2 -0.01 0.01 -0.39 -0.04 2.88 2.45 1s6dA12 ASN 95 HB3 -0.01 0.11 0.30 -0.04 2.79 3.15 1s6dA12 ASN 95 HD21 -0.01 0.05 0.23 -0.04 7.03 7.25 1s6dA12 ASN 95 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.70 1s6dA12 LEU 96 H -0.02 0.26 -0.00 -0.55 8.37 8.06 1s6dA12 LEU 96 HA -0.01 0.19 0.79 -0.75 4.35 4.56 1s6dA12 LEU 96 HB2 -0.01 -0.07 0.22 -0.04 1.64 1.73 1s6dA12 LEU 96 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.60 1s6dA12 LEU 96 HG -0.01 -0.09 -0.20 -0.04 1.64 1.29 1s6dA12 LEU 96 HD13 -0.01 -0.07 -0.05 -0.04 0.93 0.76 1s6dA12 LEU 96 HD23 -0.01 0.04 -0.25 -0.04 0.89 0.62 1s6dA12 MET 97 H -0.02 0.49 0.01 -0.55 8.47 8.40 1s6dA12 MET 97 HA -0.01 0.35 0.85 -0.75 4.52 4.96 1s6dA12 MET 97 HB2 -0.01 -0.02 0.13 -0.04 2.15 2.21 1s6dA12 MET 97 HB3 -0.01 -0.17 -0.23 -0.04 2.03 1.58 1s6dA12 MET 97 HG2 -0.03 -0.21 -0.45 -0.04 2.63 1.91 1s6dA12 MET 97 HG3 -0.03 0.11 -0.32 -0.04 2.56 2.27 1s6dA12 MET 97 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.06 1s6dA12 SER 98 H -0.02 0.07 -0.35 -0.55 8.46 7.62 1s6dA12 SER 98 HA -0.04 -0.04 0.35 -0.75 4.49 4.01 1s6dA12 SER 98 HB2 -0.02 0.01 0.06 -0.04 3.95 3.96 1s6dA12 SER 98 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.91 1s6dA12 GLN 99 H -0.01 0.05 -0.16 -0.55 8.47 7.80 1s6dA12 GLN 99 HA -0.01 0.20 0.46 -0.75 4.36 4.25 1s6dA12 GLN 99 HB2 -0.01 -0.11 -0.28 -0.04 2.15 1.70 1s6dA12 GLN 99 HB3 -0.01 -0.02 0.18 -0.04 2.02 2.13 1s6dA12 GLN 99 HG2 -0.01 -0.02 0.09 -0.04 2.40 2.42 1s6dA12 GLN 99 HG3 -0.01 0.18 0.22 -0.04 2.39 2.74 1s6dA12 GLN 99 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.95 1s6dA12 GLN 99 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.59 1s6dA12 PRO 100 HA -0.01 0.06 0.56 -0.51 4.44 4.54 1s6dA12 PRO 100 HB2 -0.00 -0.07 0.17 -0.04 2.28 2.33 1s6dA12 PRO 100 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1s6dA12 PRO 100 HG2 -0.01 0.00 0.12 -0.04 2.03 2.11 1s6dA12 PRO 100 HG3 -0.01 0.30 0.20 -0.04 2.03 2.48 1s6dA12 PRO 100 HD2 -0.01 0.28 -0.14 -0.04 3.68 3.77 1s6dA12 PRO 100 HD3 -0.01 -0.19 -0.70 -0.04 3.65 2.71 1s6dA12 CYS 101 H -0.00 0.09 0.05 -0.55 8.50 8.09 1s6dA12 CYS 101 HA -0.00 0.04 0.45 -0.75 4.58 4.32 1s6dA12 CYS 101 HB2 0.00 0.05 -0.01 -0.04 2.97 2.97 1s6dA12 CYS 101 HB3 0.00 -0.06 0.17 -0.04 2.97 3.04 1s6dA12 GLN 102 H 0.00 0.06 0.13 -0.55 8.47 8.12 1s6dA12 GLN 102 HA -0.00 0.26 0.83 -0.75 4.36 4.69 1s6dA12 GLN 102 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 1s6dA12 GLN 102 HB3 -0.00 -0.10 0.12 -0.04 2.02 2.00 1s6dA12 GLN 102 HG2 -0.00 0.17 -0.62 -0.04 2.40 1.91 1s6dA12 GLN 102 HG3 -0.00 -0.04 -0.07 -0.04 2.39 2.23 1s6dA12 GLN 102 HE21 -0.00 0.05 -0.04 -0.04 6.97 6.94 1s6dA12 GLN 102 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.59 1s6dA12 MET 103 H 0.00 0.11 0.03 -0.55 8.47 8.07 1s6dA12 MET 103 HA 0.00 0.23 0.66 -0.75 4.52 4.66 1s6dA12 MET 103 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 1s6dA12 MET 103 HB3 0.00 0.07 -0.12 -0.04 2.03 1.94 1s6dA12 MET 103 HG2 0.00 0.03 0.02 -0.04 2.63 2.65 1s6dA12 MET 103 HG3 0.00 -0.01 0.06 -0.04 2.56 2.57 1s6dA12 MET 103 HE3 0.00 0.01 0.01 -0.04 2.10 2.07