============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 9 0.840 2.292 12.264 -18.013 -99.200 -91.000 TYR 27 0.840 13.811 14.855 -24.621 -99.200 -91.000 TYR 28 0.840 12.571 6.682 -21.670 -99.200 -91.000 PHE 38 1.000 12.232 19.609 -22.587 -99.200 -91.000 TYR 40 0.840 9.372 23.552 -19.824 -99.200 -91.000 PHE 50 1.000 10.141 13.171 -16.861 -99.200 -91.000 TYR 62 0.840 20.362 6.863 -18.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6dA12 ALA 1 HA -0.01 -0.17 0.21 -0.75 4.34 3.62 2j6dA12 ALA 1 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 2j6dA12 ARG 2 H -0.01 -0.01 0.06 -0.55 8.46 7.96 2j6dA12 ARG 2 HA -0.01 0.17 0.63 -0.75 4.34 4.37 2j6dA12 ARG 2 HB2 -0.00 0.00 0.10 -0.04 1.90 1.96 2j6dA12 ARG 2 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.80 2j6dA12 ARG 2 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 2j6dA12 ARG 2 HG3 -0.00 0.06 -0.23 -0.04 1.67 1.45 2j6dA12 ARG 2 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 2j6dA12 ARG 2 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2j6dA12 PRO 3 HA -0.01 0.02 0.30 -0.51 4.44 4.23 2j6dA12 PRO 3 HB2 -0.01 0.02 0.12 -0.04 2.28 2.37 2j6dA12 PRO 3 HB3 -0.01 0.00 0.08 -0.04 2.02 2.06 2j6dA12 PRO 3 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 2j6dA12 PRO 3 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2j6dA12 PRO 3 HD2 -0.01 0.03 0.19 -0.04 3.68 3.86 2j6dA12 PRO 3 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 2j6dA12 LYS 4 H -0.02 0.20 -0.07 -0.55 8.42 7.98 2j6dA12 LYS 4 HA -0.02 0.00 0.76 -0.75 4.32 4.31 2j6dA12 LYS 4 HB2 -0.03 0.06 0.03 -0.04 1.87 1.89 2j6dA12 LYS 4 HB3 -0.04 0.09 0.11 -0.04 1.79 1.91 2j6dA12 LYS 4 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 2j6dA12 LYS 4 HG3 -0.02 0.25 -0.26 -0.04 1.46 1.40 2j6dA12 LYS 4 HD2 -0.03 0.07 -0.05 -0.04 1.69 1.65 2j6dA12 LYS 4 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.64 2j6dA12 LYS 4 HE2 0.01 -0.06 0.01 -0.04 2.99 2.90 2j6dA12 LYS 4 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2j6dA12 ASP 5 H -0.03 0.05 0.04 -0.55 8.40 7.91 2j6dA12 ASP 5 HA -0.03 0.16 0.70 -0.75 4.63 4.71 2j6dA12 ASP 5 HB2 -0.04 -0.02 -0.11 -0.04 2.71 2.50 2j6dA12 ASP 5 HB3 -0.03 -0.06 0.14 -0.04 2.70 2.72 2j6dA12 ARG 6 H -0.04 0.10 0.07 -0.55 8.46 8.04 2j6dA12 ARG 6 HA -0.09 0.45 1.01 -0.75 4.34 4.96 2j6dA12 ARG 6 HB2 -0.03 -0.09 0.16 -0.04 1.90 1.90 2j6dA12 ARG 6 HB3 -0.10 0.07 -0.01 -0.04 1.80 1.72 2j6dA12 ARG 6 HG2 -0.04 0.05 0.02 -0.04 1.67 1.65 2j6dA12 ARG 6 HG3 -0.07 0.14 -0.01 -0.04 1.67 1.69 2j6dA12 ARG 6 HD2 -0.03 -0.16 0.08 -0.04 3.22 3.07 2j6dA12 ARG 6 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 2j6dA12 PRO 7 HA -0.09 0.06 0.60 -0.51 4.44 4.50 2j6dA12 PRO 7 HB2 -0.01 -0.05 0.20 -0.04 2.28 2.38 2j6dA12 PRO 7 HB3 -0.07 0.01 0.07 -0.04 2.02 1.99 2j6dA12 PRO 7 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 2j6dA12 PRO 7 HG3 -0.04 0.03 0.02 -0.04 2.03 2.00 2j6dA12 PRO 7 HD2 -0.09 0.07 0.05 -0.04 3.68 3.66 2j6dA12 PRO 7 HD3 -0.08 0.61 0.16 -0.04 3.65 4.30 2j6dA12 SER 8 H -0.05 0.59 0.32 -0.55 8.46 8.78 2j6dA12 SER 8 HA -0.01 0.10 0.37 -0.75 4.49 4.20 2j6dA12 SER 8 HB2 -0.35 -0.11 -0.11 -0.04 3.95 3.34 2j6dA12 SER 8 HB3 -0.11 0.06 -0.07 -0.04 3.93 3.78 2j6dA12 TYR 9 H -0.28 0.04 -0.26 -0.55 8.29 7.25 2j6dA12 TYR 9 HA 0.05 0.01 0.46 -0.75 4.56 4.32 2j6dA12 TYR 9 HB2 0.15 0.11 0.15 -0.04 3.06 3.43 2j6dA12 TYR 9 HB3 0.13 0.01 0.02 -0.04 2.98 3.09 2j6dA12 TYR 9 HD2 0.05 0.02 0.03 -0.04 7.15 7.21 2j6dA12 TYR 9 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.81 2j6dA12 CYS 10 H 0.21 0.83 -0.03 -0.55 8.50 8.95 2j6dA12 CYS 10 HA 0.37 -0.06 0.22 -0.75 4.58 4.36 2j6dA12 CYS 10 HB2 -0.03 -0.08 -0.28 -0.04 2.97 2.54 2j6dA12 CYS 10 HB3 -0.45 0.06 -0.13 -0.04 2.97 2.41 2j6dA12 ASN 11 H 0.18 0.38 -0.50 -0.55 8.53 8.04 2j6dA12 ASN 11 HA 0.33 0.17 -0.00 -0.75 4.76 4.51 2j6dA12 ASN 11 HB2 0.11 0.03 0.00 -0.04 2.88 2.98 2j6dA12 ASN 11 HB3 0.12 -0.07 0.10 -0.04 2.79 2.90 2j6dA12 ASN 11 HD21 0.08 -0.00 -0.14 -0.04 7.03 6.92 2j6dA12 ASN 11 HD22 0.08 -0.05 -0.15 -0.04 7.74 7.58 2j6dA12 LEU 12 H 0.19 0.42 -0.54 -0.55 8.37 7.89 2j6dA12 LEU 12 HA 0.04 0.01 0.55 -0.75 4.35 4.19 2j6dA12 LEU 12 HB2 0.08 0.15 0.17 -0.04 1.64 2.00 2j6dA12 LEU 12 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 2j6dA12 LEU 12 HG 0.18 0.11 -0.18 -0.04 1.64 1.71 2j6dA12 LEU 12 HD13 0.24 -0.05 -0.03 -0.04 0.93 1.05 2j6dA12 LEU 12 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 2j6dA12 PRO 13 HA -0.26 0.09 0.41 -0.51 4.44 4.18 2j6dA12 PRO 13 HB2 -0.16 -0.02 -0.11 -0.04 2.28 1.95 2j6dA12 PRO 13 HB3 -0.14 -0.01 0.09 -0.04 2.02 1.92 2j6dA12 PRO 13 HG2 -0.06 -0.05 0.08 -0.04 2.03 1.96 2j6dA12 PRO 13 HG3 -0.06 0.04 0.10 -0.04 2.03 2.07 2j6dA12 PRO 13 HD2 -0.07 0.00 0.18 -0.04 3.68 3.76 2j6dA12 PRO 13 HD3 -0.02 0.08 0.26 -0.04 3.65 3.93 2j6dA12 ALA 14 HA -1.27 0.22 0.58 -0.75 4.34 3.11 2j6dA12 ALA 14 HB3 -0.95 -0.02 0.07 -0.04 1.41 0.47 2j6dA12 ASP 15 H -0.27 0.32 0.03 -0.55 8.40 7.92 2j6dA12 ASP 15 HA -0.07 -0.00 0.74 -0.75 4.63 4.54 2j6dA12 ASP 15 HB2 -0.09 0.26 0.19 -0.04 2.71 3.03 2j6dA12 ASP 15 HB3 -0.07 -0.11 0.12 -0.04 2.70 2.60 2j6dA12 SER 16 H -0.01 0.11 0.14 -0.55 8.46 8.16 2j6dA12 SER 16 HA 0.01 0.05 0.67 -0.75 4.49 4.46 2j6dA12 SER 16 HB2 -0.01 -0.15 0.02 -0.04 3.95 3.77 2j6dA12 SER 16 HB3 0.09 0.36 0.14 -0.04 3.93 4.48 2j6dA12 GLY 17 H -0.05 0.06 -0.03 -0.55 8.43 7.87 2j6dA12 GLY 17 HA2 -0.10 -0.10 0.68 -0.51 4.01 3.98 2j6dA12 GLY 17 HA3 -0.06 0.12 0.28 -0.51 4.01 3.84 2j6dA12 SER 18 H -0.06 0.09 0.12 -0.55 8.46 8.06 2j6dA12 SER 18 HA -0.03 0.19 0.44 -0.75 4.49 4.34 2j6dA12 SER 18 HB2 -0.02 0.05 0.15 -0.04 3.95 4.09 2j6dA12 SER 18 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.88 2j6dA12 GLY 19 H -0.06 -0.22 -0.46 -0.55 8.43 7.15 2j6dA12 GLY 19 HA2 -0.03 0.19 0.38 -0.51 4.01 4.04 2j6dA12 GLY 19 HA3 -0.05 -0.03 0.14 -0.51 4.01 3.56 2j6dA12 THR 20 H -0.03 0.34 0.07 -0.55 8.28 8.10 2j6dA12 THR 20 HA -0.01 0.05 0.32 -0.75 4.39 3.99 2j6dA12 THR 20 HB -0.03 -0.13 -0.15 -0.04 4.32 3.97 2j6dA12 THR 20 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 2j6dA12 LYS 21 H -0.00 0.60 0.20 -0.55 8.42 8.67 2j6dA12 LYS 21 HA 0.02 0.24 1.00 -0.75 4.32 4.82 2j6dA12 LYS 21 HB2 0.10 -0.00 0.11 -0.04 1.87 2.04 2j6dA12 LYS 21 HB3 0.05 -0.00 -0.00 -0.04 1.79 1.80 2j6dA12 LYS 21 HG2 0.02 0.04 -0.04 -0.04 1.46 1.45 2j6dA12 LYS 21 HG3 0.03 -0.05 -0.18 -0.04 1.46 1.22 2j6dA12 LYS 21 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 2j6dA12 LYS 21 HD3 0.07 0.01 -0.02 -0.04 1.68 1.70 2j6dA12 LYS 21 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 2j6dA12 LYS 21 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 2j6dA12 PRO 22 HA 0.01 0.20 0.72 -0.51 4.44 4.87 2j6dA12 PRO 22 HB2 0.00 -0.00 0.04 -0.04 2.28 2.28 2j6dA12 PRO 22 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 2j6dA12 PRO 22 HG2 0.00 0.00 0.10 -0.04 2.03 2.10 2j6dA12 PRO 22 HG3 -0.00 0.02 0.00 -0.04 2.03 2.01 2j6dA12 PRO 22 HD2 0.01 0.07 0.16 -0.04 3.68 3.87 2j6dA12 PRO 22 HD3 0.00 0.32 -0.08 -0.04 3.65 3.85 2j6dA12 GLU 23 H 0.03 0.73 0.42 -0.55 8.60 9.23 2j6dA12 GLU 23 HA -0.01 0.14 0.93 -0.75 4.29 4.59 2j6dA12 GLU 23 HB2 -0.01 0.05 -0.07 -0.04 2.09 2.01 2j6dA12 GLU 23 HB3 -0.05 0.02 0.10 -0.04 1.99 2.02 2j6dA12 GLU 23 HG2 -0.00 0.04 -0.21 -0.04 2.34 2.13 2j6dA12 GLU 23 HG3 0.04 -0.02 -0.65 -0.04 2.34 1.66 2j6dA12 GLN 24 H -0.04 0.13 0.21 -0.55 8.47 8.22 2j6dA12 GLN 24 HA -0.10 0.25 1.09 -0.75 4.36 4.85 2j6dA12 GLN 24 HB2 -0.03 -0.04 0.14 -0.04 2.15 2.17 2j6dA12 GLN 24 HB3 -0.03 0.03 0.05 -0.04 2.02 2.04 2j6dA12 GLN 24 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.36 2j6dA12 GLN 24 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.36 2j6dA12 GLN 24 HE21 -0.02 -0.01 -0.23 -0.04 6.97 6.68 2j6dA12 GLN 24 HE22 -0.01 0.05 0.00 -0.04 7.69 7.69 2j6dA12 ARG 25 H -0.29 0.63 0.40 -0.55 8.46 8.65 2j6dA12 ARG 25 HA -0.14 0.16 0.75 -0.75 4.34 4.36 2j6dA12 ARG 25 HB2 -1.30 0.04 -0.10 -0.04 1.90 0.50 2j6dA12 ARG 25 HB3 -0.23 -0.10 0.12 -0.04 1.80 1.55 2j6dA12 ARG 25 HG2 -0.35 -0.05 -0.53 -0.04 1.67 0.70 2j6dA12 ARG 25 HG3 -0.91 0.00 -0.14 -0.04 1.67 0.59 2j6dA12 ARG 25 HD2 -0.24 -0.07 -0.02 -0.04 3.22 2.85 2j6dA12 ARG 25 HD3 -0.19 0.44 0.23 -0.04 3.22 3.65 2j6dA12 ILE 26 H 0.16 0.34 0.27 -0.55 8.25 8.47 2j6dA12 ILE 26 HA 0.25 0.26 1.07 -0.75 4.18 5.01 2j6dA12 ILE 26 HB 0.20 0.04 -0.01 -0.04 1.89 2.08 2j6dA12 ILE 26 HG12 0.06 0.01 -0.38 -0.04 1.49 1.15 2j6dA12 ILE 26 HG13 0.05 -0.12 -0.57 -0.04 1.21 0.54 2j6dA12 ILE 26 HG23 0.10 0.01 -0.36 -0.04 0.93 0.63 2j6dA12 ILE 26 HD13 0.06 -0.03 -0.34 -0.04 0.88 0.53 2j6dA12 TYR 27 H 0.06 0.77 0.38 -0.55 8.29 8.95 2j6dA12 TYR 27 HA 0.41 0.06 0.73 -0.75 4.56 5.00 2j6dA12 TYR 27 HB2 -0.08 0.22 -0.06 -0.04 3.06 3.10 2j6dA12 TYR 27 HB3 -0.25 0.01 -0.23 -0.04 2.98 2.47 2j6dA12 TYR 27 HD2 0.15 0.17 -0.28 -0.04 7.15 7.15 2j6dA12 TYR 27 HE2 0.06 -0.01 -0.21 -0.04 6.85 6.65 2j6dA12 TYR 28 H 0.53 0.33 0.18 -0.55 8.29 8.78 2j6dA12 TYR 28 HA -0.09 0.18 0.98 -0.75 4.56 4.88 2j6dA12 TYR 28 HB2 -0.03 -0.18 0.02 -0.04 3.06 2.83 2j6dA12 TYR 28 HB3 0.15 0.39 0.22 -0.04 2.98 3.69 2j6dA12 TYR 28 HD2 -0.06 -0.02 -0.52 -0.04 7.15 6.52 2j6dA12 TYR 28 HE2 -0.06 0.00 -0.10 -0.04 6.85 6.66 2j6dA12 ASN 29 H -0.35 0.41 0.15 -0.55 8.53 8.19 2j6dA12 ASN 29 HA -0.01 0.15 0.65 -0.75 4.76 4.79 2j6dA12 ASN 29 HB2 -0.35 -0.33 -0.03 -0.04 2.88 2.12 2j6dA12 ASN 29 HB3 -0.16 -0.16 -0.10 -0.04 2.79 2.33 2j6dA12 ASN 29 HD21 0.05 0.15 -0.06 -0.04 7.03 7.13 2j6dA12 ASN 29 HD22 -0.14 -0.03 -0.09 -0.04 7.74 7.44 2j6dA12 SER 30 HA -0.05 0.17 0.08 -0.75 4.49 3.93 2j6dA12 SER 30 HB2 -0.01 -0.33 0.22 -0.04 3.95 3.78 2j6dA12 SER 30 HB3 0.01 0.05 0.06 -0.04 3.93 4.02 2j6dA12 ALA 31 H -0.04 0.15 0.11 -0.55 8.40 8.06 2j6dA12 ALA 31 HA -0.03 0.09 0.50 -0.75 4.34 4.14 2j6dA12 ALA 31 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 2j6dA12 LYS 32 H -0.11 0.10 -0.29 -0.55 8.42 7.56 2j6dA12 LYS 32 HA -0.04 0.06 -0.03 -0.75 4.32 3.55 2j6dA12 LYS 32 HB2 -0.10 -0.04 -0.09 -0.04 1.87 1.60 2j6dA12 LYS 32 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 2j6dA12 LYS 32 HG2 -0.02 -0.00 -0.06 -0.04 1.46 1.34 2j6dA12 LYS 32 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 2j6dA12 LYS 32 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.60 2j6dA12 LYS 32 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2j6dA12 LYS 32 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2j6dA12 LYS 32 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2j6dA12 LYS 33 H -0.31 0.06 -0.65 -0.55 8.42 6.97 2j6dA12 LYS 33 HA -0.67 0.28 0.31 -0.75 4.32 3.49 2j6dA12 LYS 33 HB2 0.01 0.05 -0.07 -0.04 1.87 1.81 2j6dA12 LYS 33 HB3 0.12 -0.01 0.18 -0.04 1.79 2.03 2j6dA12 LYS 33 HG2 0.03 0.12 -0.03 -0.04 1.46 1.55 2j6dA12 LYS 33 HG3 -0.04 0.18 -0.26 -0.04 1.46 1.29 2j6dA12 LYS 33 HD2 0.04 -0.08 -0.06 -0.04 1.69 1.55 2j6dA12 LYS 33 HD3 0.11 -0.03 -0.05 -0.04 1.68 1.66 2j6dA12 LYS 33 HE2 0.16 0.05 0.00 -0.04 2.99 3.15 2j6dA12 LYS 33 HE3 0.04 0.09 0.02 -0.04 2.99 3.10 2j6dA12 GLN 34 H -0.39 -0.04 -0.03 -0.55 8.47 7.46 2j6dA12 GLN 34 HA -0.73 0.29 0.75 -0.75 4.36 3.91 2j6dA12 GLN 34 HB2 -0.13 -0.06 -0.19 -0.04 2.15 1.73 2j6dA12 GLN 34 HB3 0.01 -0.09 0.03 -0.04 2.02 1.93 2j6dA12 GLN 34 HG2 0.14 0.15 -0.17 -0.04 2.40 2.48 2j6dA12 GLN 34 HG3 -0.04 -0.04 -0.48 -0.04 2.39 1.78 2j6dA12 GLN 34 HE21 -0.03 -0.05 -0.11 -0.04 6.97 6.73 2j6dA12 GLN 34 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 2j6dA12 CYS 35 H -0.18 0.23 -0.05 -0.55 8.50 7.94 2j6dA12 CYS 35 HA -0.10 0.26 0.73 -0.75 4.58 4.72 2j6dA12 CYS 35 HB2 -0.16 -0.01 -0.17 -0.04 2.97 2.59 2j6dA12 CYS 35 HB3 0.06 -0.02 0.12 -0.04 2.97 3.09 2j6dA12 VAL 36 H -0.25 0.78 0.32 -0.55 8.24 8.54 2j6dA12 VAL 36 HA -0.03 0.17 1.07 -0.75 4.13 4.58 2j6dA12 VAL 36 HB -0.07 0.00 0.11 -0.04 2.12 2.12 2j6dA12 VAL 36 HG13 -0.10 -0.01 -0.21 -0.04 0.97 0.61 2j6dA12 VAL 36 HG23 -0.55 0.03 -0.19 -0.04 0.95 0.20 2j6dA12 THR 37 H 0.02 0.08 0.19 -0.55 8.28 8.01 2j6dA12 THR 37 HA 0.15 0.31 1.11 -0.75 4.39 5.20 2j6dA12 THR 37 HB 0.05 0.03 0.16 -0.04 4.32 4.52 2j6dA12 THR 37 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 2j6dA12 PHE 38 H 0.17 0.74 0.42 -0.55 8.34 9.11 2j6dA12 PHE 38 HA 0.19 0.14 0.73 -0.75 4.62 4.93 2j6dA12 PHE 38 HB2 0.09 -0.04 0.03 -0.04 3.15 3.19 2j6dA12 PHE 38 HB3 0.42 0.10 -0.11 -0.04 3.06 3.43 2j6dA12 PHE 38 HD2 0.25 0.05 -0.39 -0.04 7.28 7.15 2j6dA12 PHE 38 HE2 0.13 -0.01 -0.19 -0.04 7.38 7.28 2j6dA12 PHE 38 HZ 0.33 -0.03 -0.26 -0.04 7.32 7.33 2j6dA12 THR 39 H 0.27 0.17 0.09 -0.55 8.28 8.26 2j6dA12 THR 39 HA -0.02 0.16 0.62 -0.75 4.39 4.39 2j6dA12 THR 39 HB 0.11 -0.02 0.20 -0.04 4.32 4.57 2j6dA12 THR 39 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.08 2j6dA12 TYR 40 H -0.14 0.70 0.29 -0.55 8.29 8.59 2j6dA12 TYR 40 HA -0.01 0.19 1.07 -0.75 4.56 5.06 2j6dA12 TYR 40 HB2 -1.15 0.00 -0.17 -0.04 3.06 1.71 2j6dA12 TYR 40 HB3 -0.36 -0.01 0.02 -0.04 2.98 2.59 2j6dA12 TYR 40 HD2 0.23 0.07 -0.18 -0.04 7.15 7.23 2j6dA12 TYR 40 HE2 0.03 0.02 -0.09 -0.04 6.85 6.77 2j6dA12 ASN 41 H -0.18 0.24 0.27 -0.55 8.53 8.31 2j6dA12 ASN 41 HA -0.04 0.24 0.89 -0.75 4.76 5.10 2j6dA12 ASN 41 HB2 -0.09 0.27 -0.21 -0.04 2.88 2.81 2j6dA12 ASN 41 HB3 -0.06 -0.31 -0.06 -0.04 2.79 2.33 2j6dA12 ASN 41 HD21 -0.02 -0.07 -0.10 -0.04 7.03 6.79 2j6dA12 ASN 41 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 2j6dA12 GLY 42 H -0.60 0.30 0.20 -0.55 8.43 7.79 2j6dA12 GLY 42 HA2 -0.15 0.08 0.29 -0.51 4.01 3.72 2j6dA12 GLY 42 HA3 -0.94 0.07 0.18 -0.51 4.01 2.81 2j6dA12 LYS 43 H -0.20 0.15 -0.05 -0.55 8.42 7.76 2j6dA12 LYS 43 HA -0.07 0.20 0.75 -0.75 4.32 4.45 2j6dA12 LYS 43 HB2 -0.07 -0.26 0.19 -0.04 1.87 1.69 2j6dA12 LYS 43 HB3 -0.05 -0.08 0.14 -0.04 1.79 1.77 2j6dA12 LYS 43 HG2 -0.05 0.16 -0.33 -0.04 1.46 1.20 2j6dA12 LYS 43 HG3 -0.07 -0.12 -0.47 -0.04 1.46 0.76 2j6dA12 LYS 43 HD2 -0.03 0.29 -0.22 -0.04 1.69 1.69 2j6dA12 LYS 43 HD3 -0.04 -0.15 -0.10 -0.04 1.68 1.36 2j6dA12 LYS 43 HE2 -0.03 -0.10 0.00 -0.04 2.99 2.83 2j6dA12 LYS 43 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.92 2j6dA12 GLY 44 H -0.05 0.07 0.11 -0.55 8.43 8.01 2j6dA12 GLY 44 HA2 -0.04 -0.04 0.30 -0.51 4.01 3.71 2j6dA12 GLY 44 HA3 -0.04 -0.02 0.46 -0.51 4.01 3.90 2j6dA12 GLY 45 H -0.04 0.03 0.17 -0.55 8.43 8.05 2j6dA12 GLY 45 HA2 -0.05 0.08 0.60 -0.51 4.01 4.13 2j6dA12 GLY 45 HA3 -0.03 -0.09 0.29 -0.51 4.01 3.67 2j6dA12 ASN 46 HA -0.04 -0.01 0.59 -0.75 4.76 4.54 2j6dA12 ASN 46 HB2 -0.11 0.11 0.03 -0.04 2.88 2.87 2j6dA12 ASN 46 HB3 -0.08 -0.02 0.07 -0.04 2.79 2.72 2j6dA12 ASN 46 HD21 -0.07 0.02 0.05 -0.04 7.03 6.99 2j6dA12 ASN 46 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.69 2j6dA12 GLY 47 H -0.05 0.08 0.12 -0.55 8.43 8.04 2j6dA12 GLY 47 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 2j6dA12 GLY 47 HA3 0.13 0.30 0.88 -0.51 4.01 4.81 2j6dA12 ASN 48 H -0.13 0.22 -0.20 -0.55 8.53 7.87 2j6dA12 ASN 48 HA -0.28 -0.01 0.75 -0.75 4.76 4.47 2j6dA12 ASN 48 HB2 -0.10 -0.12 0.02 -0.04 2.88 2.64 2j6dA12 ASN 48 HB3 -0.24 0.21 -0.13 -0.04 2.79 2.59 2j6dA12 ASN 48 HD21 0.05 0.55 -0.05 -0.04 7.03 7.54 2j6dA12 ASN 48 HD22 0.31 -0.09 0.09 -0.04 7.74 8.02 2j6dA12 ASN 49 H -0.43 0.26 0.16 -0.55 8.53 7.97 2j6dA12 ASN 49 HA 0.28 0.12 0.70 -0.75 4.76 5.10 2j6dA12 ASN 49 HB2 0.17 0.04 -0.33 -0.04 2.88 2.71 2j6dA12 ASN 49 HB3 -0.13 0.06 0.04 -0.04 2.79 2.72 2j6dA12 ASN 49 HD21 -0.43 0.03 -0.08 -0.04 7.03 6.51 2j6dA12 ASN 49 HD22 -0.49 -0.04 -0.13 -0.04 7.74 7.04 2j6dA12 PHE 50 H 0.15 0.90 0.39 -0.55 8.34 9.23 2j6dA12 PHE 50 HA 0.01 0.15 0.82 -0.75 4.62 4.85 2j6dA12 PHE 50 HB2 0.07 0.06 0.03 -0.04 3.15 3.26 2j6dA12 PHE 50 HB3 0.03 -0.15 0.01 -0.04 3.06 2.91 2j6dA12 PHE 50 HD2 0.07 0.00 -0.03 -0.04 7.28 7.28 2j6dA12 PHE 50 HE2 0.10 0.02 -0.02 -0.04 7.38 7.43 2j6dA12 PHE 50 HZ 0.11 -0.03 -0.27 -0.04 7.32 7.08 2j6dA12 SER 51 H 0.10 0.17 0.10 -0.55 8.46 8.28 2j6dA12 SER 51 HA -0.01 0.21 0.72 -0.75 4.49 4.66 2j6dA12 SER 51 HB2 -0.04 0.02 0.14 -0.04 3.95 4.03 2j6dA12 SER 51 HB3 -0.09 0.06 -0.05 -0.04 3.93 3.81 2j6dA12 ARG 52 H 0.09 0.18 -0.06 -0.55 8.46 8.12 2j6dA12 ARG 52 HA 0.02 0.29 1.02 -0.75 4.34 4.91 2j6dA12 ARG 52 HB2 0.03 -0.08 0.09 -0.04 1.90 1.91 2j6dA12 ARG 52 HB3 0.02 -0.02 0.08 -0.04 1.80 1.83 2j6dA12 ARG 52 HG2 0.01 0.17 -0.14 -0.04 1.67 1.67 2j6dA12 ARG 52 HG3 0.03 -0.07 -0.24 -0.04 1.67 1.35 2j6dA12 ARG 52 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2j6dA12 ARG 52 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2j6dA12 THR 53 H 0.02 0.26 0.14 -0.55 8.28 8.15 2j6dA12 THR 53 HA 0.04 0.15 0.27 -0.75 4.39 4.10 2j6dA12 THR 53 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 2j6dA12 THR 53 HG23 0.04 0.03 -0.04 -0.04 1.22 1.21 2j6dA12 ASN 54 H 0.01 0.06 -0.12 -0.55 8.53 7.93 2j6dA12 ASN 54 HA 0.01 0.20 0.55 -0.75 4.76 4.76 2j6dA12 ASN 54 HB2 0.00 -0.03 0.05 -0.04 2.88 2.87 2j6dA12 ASN 54 HB3 0.00 0.08 0.04 -0.04 2.79 2.88 2j6dA12 ASN 54 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 2j6dA12 ASN 54 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 2j6dA12 ASP 55 H 0.01 0.05 -0.49 -0.55 8.40 7.42 2j6dA12 ASP 55 HA -0.03 0.16 0.38 -0.75 4.63 4.39 2j6dA12 ASP 55 HB2 0.04 -0.06 0.10 -0.04 2.71 2.76 2j6dA12 ASP 55 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 2j6dA12 CYS 56 H -0.03 0.46 -0.11 -0.55 8.50 8.27 2j6dA12 CYS 56 HA -0.59 0.11 0.57 -0.75 4.58 3.91 2j6dA12 CYS 56 HB2 -0.15 0.05 -0.09 -0.04 2.97 2.74 2j6dA12 CYS 56 HB3 0.01 0.01 -0.04 -0.04 2.97 2.91 2j6dA12 ARG 57 H -0.05 0.18 -0.45 -0.55 8.46 7.58 2j6dA12 ARG 57 HA -0.05 -0.10 0.21 -0.75 4.34 3.65 2j6dA12 ARG 57 HB2 0.00 0.12 0.09 -0.04 1.90 2.07 2j6dA12 ARG 57 HB3 0.04 0.01 0.05 -0.04 1.80 1.86 2j6dA12 ARG 57 HG2 0.11 -0.07 0.01 -0.04 1.67 1.68 2j6dA12 ARG 57 HG3 0.04 0.43 0.21 -0.04 1.67 2.31 2j6dA12 ARG 57 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.21 2j6dA12 ARG 57 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 2j6dA12 GLN 58 H -0.08 0.21 -0.40 -0.55 8.47 7.65 2j6dA12 GLN 58 HA -0.05 0.06 0.46 -0.75 4.36 4.08 2j6dA12 GLN 58 HB2 -0.09 0.01 0.16 -0.04 2.15 2.18 2j6dA12 GLN 58 HB3 -0.05 0.01 -0.04 -0.04 2.02 1.89 2j6dA12 GLN 58 HG2 -0.04 0.32 0.17 -0.04 2.40 2.81 2j6dA12 GLN 58 HG3 -0.03 -0.11 0.02 -0.04 2.39 2.22 2j6dA12 GLN 58 HE21 -0.01 -0.10 -0.08 -0.04 6.97 6.74 2j6dA12 GLN 58 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 2j6dA12 THR 59 H -0.20 0.29 -0.07 -0.55 8.28 7.75 2j6dA12 THR 59 HA -0.16 -0.02 0.45 -0.75 4.39 3.90 2j6dA12 THR 59 HB -0.45 0.31 0.28 -0.04 4.32 4.43 2j6dA12 THR 59 HG23 -0.87 -0.03 0.04 -0.04 1.22 0.32 2j6dA12 CYS 60 H -0.29 0.54 -0.06 -0.55 8.50 8.14 2j6dA12 CYS 60 HA -0.27 0.19 0.62 -0.75 4.58 4.37 2j6dA12 CYS 60 HB2 -0.67 -0.08 -0.18 -0.04 2.97 2.00 2j6dA12 CYS 60 HB3 -1.20 0.03 0.04 -0.04 2.97 1.80 2j6dA12 GLN 61 H -0.15 0.18 -0.02 -0.55 8.47 7.93 2j6dA12 GLN 61 HA -0.00 0.14 -0.69 -0.75 4.36 3.05 2j6dA12 GLN 61 HB2 -0.12 -0.05 -0.07 -0.04 2.15 1.87 2j6dA12 GLN 61 HB3 -0.53 -0.06 -0.37 -0.04 2.02 1.02 2j6dA12 GLN 61 HG2 -0.18 0.25 -0.44 -0.04 2.40 1.98 2j6dA12 GLN 61 HG3 -0.11 -0.15 -0.40 -0.04 2.39 1.69 2j6dA12 GLN 61 HE21 -0.03 -0.17 -0.15 -0.04 6.97 6.58 2j6dA12 GLN 61 HE22 0.13 0.05 -0.33 -0.04 7.69 7.50 2j6dA12 TYR 62 H 0.06 0.05 -0.00 -0.55 8.29 7.84 2j6dA12 TYR 62 HA 0.07 0.54 1.30 -0.75 4.56 5.71 2j6dA12 TYR 62 HB2 0.01 -0.07 0.20 -0.04 3.06 3.15 2j6dA12 TYR 62 HB3 0.02 0.07 0.17 -0.04 2.98 3.20 2j6dA12 TYR 62 HD2 0.01 0.05 0.05 -0.04 7.15 7.22 2j6dA12 TYR 62 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.80 2j6dA12 PRO 63 HA 0.05 0.12 0.65 -0.51 4.44 4.75 2j6dA12 PRO 63 HB2 0.04 -0.06 0.14 -0.04 2.28 2.37 2j6dA12 PRO 63 HB3 0.01 0.03 -0.00 -0.04 2.02 2.02 2j6dA12 PRO 63 HG2 0.13 -0.02 -0.02 -0.04 2.03 2.07 2j6dA12 PRO 63 HG3 0.05 0.14 -0.05 -0.04 2.03 2.14 2j6dA12 PRO 63 HD2 0.13 0.15 0.17 -0.04 3.68 4.09 2j6dA12 PRO 63 HD3 0.13 0.43 -0.39 -0.04 3.65 3.77 2j6dA12 VAL 64 H 0.13 0.20 -0.38 -0.55 8.24 7.64 2j6dA12 VAL 64 HA 0.05 0.08 0.87 -0.75 4.13 4.38 2j6dA12 VAL 64 HB 0.05 -0.10 0.04 -0.04 2.12 2.07 2j6dA12 VAL 64 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 2j6dA12 VAL 64 HG23 0.12 0.05 0.07 -0.04 0.95 1.15 2j6dA12 GLY 65 H 0.03 0.11 0.03 -0.55 8.43 8.06 2j6dA12 GLY 65 HA2 0.02 0.20 0.56 -0.51 4.01 4.29 2j6dA12 GLY 65 HA3 0.02 0.06 0.05 -0.51 4.01 3.63