============================================================================= 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 3.073 13.149 -17.668 -99.200 -91.000 TYR 27 0.840 13.511 15.264 -24.401 -99.200 -91.000 TYR 28 0.840 12.763 6.777 -21.705 -99.200 -91.000 PHE 38 1.000 11.902 19.688 -21.970 -99.200 -91.000 TYR 40 0.840 8.892 23.415 -19.065 -99.200 -91.000 PHE 50 1.000 10.257 13.150 -16.289 -99.200 -91.000 TYR 62 0.840 20.567 6.718 -19.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6dA2 ALA 1 HA 0.00 -0.11 0.20 -0.75 4.34 3.68 2j6dA2 ALA 1 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 2j6dA2 ARG 2 H -0.00 0.03 0.08 -0.55 8.46 8.02 2j6dA2 ARG 2 HA -0.01 0.11 0.61 -0.75 4.34 4.30 2j6dA2 ARG 2 HB2 0.00 -0.08 0.18 -0.04 1.90 1.96 2j6dA2 ARG 2 HB3 -0.01 0.18 0.04 -0.04 1.80 1.97 2j6dA2 ARG 2 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 2j6dA2 ARG 2 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 2j6dA2 ARG 2 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 2j6dA2 ARG 2 HD3 0.01 -0.03 0.07 -0.04 3.22 3.24 2j6dA2 PRO 3 HA -0.01 0.11 0.67 -0.51 4.44 4.69 2j6dA2 PRO 3 HB2 -0.02 -0.14 0.18 -0.04 2.28 2.26 2j6dA2 PRO 3 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 2j6dA2 PRO 3 HG2 -0.02 0.02 -0.07 -0.04 2.03 1.92 2j6dA2 PRO 3 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2j6dA2 PRO 3 HD2 -0.02 0.06 0.06 -0.04 3.68 3.73 2j6dA2 PRO 3 HD3 -0.01 0.40 0.35 -0.04 3.65 4.35 2j6dA2 LYS 4 H -0.02 0.06 -0.03 -0.55 8.42 7.87 2j6dA2 LYS 4 HA -0.04 0.36 1.25 -0.75 4.32 5.14 2j6dA2 LYS 4 HB2 -0.03 -0.14 0.19 -0.04 1.87 1.84 2j6dA2 LYS 4 HB3 -0.05 0.23 0.16 -0.04 1.79 2.09 2j6dA2 LYS 4 HG2 -0.02 -0.19 -0.38 -0.04 1.46 0.83 2j6dA2 LYS 4 HG3 -0.03 -0.09 -0.02 -0.04 1.46 1.28 2j6dA2 LYS 4 HD2 -0.05 0.19 0.07 -0.04 1.69 1.86 2j6dA2 LYS 4 HD3 -0.04 0.28 0.09 -0.04 1.68 1.97 2j6dA2 LYS 4 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.81 2j6dA2 LYS 4 HE3 -0.02 -0.11 -0.03 -0.04 2.99 2.78 2j6dA2 ASP 5 HA -0.03 0.12 0.63 -0.75 4.63 4.59 2j6dA2 ASP 5 HB2 -0.04 -0.02 -0.18 -0.04 2.71 2.43 2j6dA2 ASP 5 HB3 -0.04 0.02 -0.07 -0.04 2.70 2.57 2j6dA2 ARG 6 H -0.05 0.09 0.07 -0.55 8.46 8.02 2j6dA2 ARG 6 HA -0.13 0.42 0.45 -0.75 4.34 4.32 2j6dA2 ARG 6 HB2 -0.04 -0.11 0.18 -0.04 1.90 1.89 2j6dA2 ARG 6 HB3 -0.12 -0.02 -0.06 -0.04 1.80 1.56 2j6dA2 ARG 6 HG2 -0.04 -0.01 -0.00 -0.04 1.67 1.57 2j6dA2 ARG 6 HG3 -0.18 0.16 0.02 -0.04 1.67 1.62 2j6dA2 ARG 6 HD2 -0.06 0.14 -0.28 -0.04 3.22 2.98 2j6dA2 ARG 6 HD3 -0.03 -0.12 -0.00 -0.04 3.22 3.03 2j6dA2 PRO 7 HA -0.06 0.07 0.81 -0.51 4.44 4.75 2j6dA2 PRO 7 HB2 0.01 -0.07 0.18 -0.04 2.28 2.36 2j6dA2 PRO 7 HB3 -0.05 0.04 0.07 -0.04 2.02 2.05 2j6dA2 PRO 7 HG2 -0.00 0.02 0.06 -0.04 2.03 2.06 2j6dA2 PRO 7 HG3 -0.03 0.11 -0.05 -0.04 2.03 2.02 2j6dA2 PRO 7 HD2 -0.07 0.00 0.00 -0.04 3.68 3.57 2j6dA2 PRO 7 HD3 -0.08 0.62 -0.40 -0.04 3.65 3.74 2j6dA2 SER 8 H -0.03 0.54 0.21 -0.55 8.46 8.64 2j6dA2 SER 8 HA 0.01 0.09 0.34 -0.75 4.49 4.18 2j6dA2 SER 8 HB2 -0.26 -0.08 -0.10 -0.04 3.95 3.46 2j6dA2 SER 8 HB3 -0.07 0.05 -0.06 -0.04 3.93 3.81 2j6dA2 TYR 9 H -0.17 0.07 -0.16 -0.55 8.29 7.48 2j6dA2 TYR 9 HA 0.03 -0.00 0.46 -0.75 4.56 4.30 2j6dA2 TYR 9 HB2 0.16 0.19 0.20 -0.04 3.06 3.57 2j6dA2 TYR 9 HB3 0.05 -0.03 0.02 -0.04 2.98 2.99 2j6dA2 TYR 9 HD2 0.04 0.01 0.02 -0.04 7.15 7.18 2j6dA2 TYR 9 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 2j6dA2 CYS 10 H 0.23 0.64 -0.23 -0.55 8.50 8.59 2j6dA2 CYS 10 HA 0.33 -0.07 0.18 -0.75 4.58 4.26 2j6dA2 CYS 10 HB2 -0.02 -0.08 -0.32 -0.04 2.97 2.51 2j6dA2 CYS 10 HB3 -0.42 0.08 -0.15 -0.04 2.97 2.44 2j6dA2 ASN 11 H 0.18 0.34 -0.60 -0.55 8.53 7.91 2j6dA2 ASN 11 HA 0.34 0.17 -0.04 -0.75 4.76 4.47 2j6dA2 ASN 11 HB2 0.11 0.02 -0.03 -0.04 2.88 2.94 2j6dA2 ASN 11 HB3 0.14 -0.06 0.09 -0.04 2.79 2.91 2j6dA2 ASN 11 HD21 0.23 0.04 -0.02 -0.04 7.03 7.23 2j6dA2 ASN 11 HD22 0.23 0.00 -0.06 -0.04 7.74 7.87 2j6dA2 LEU 12 H 0.18 0.48 -0.42 -0.55 8.37 8.06 2j6dA2 LEU 12 HA 0.05 0.04 0.63 -0.75 4.35 4.31 2j6dA2 LEU 12 HB2 0.08 0.08 0.13 -0.04 1.64 1.89 2j6dA2 LEU 12 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 2j6dA2 LEU 12 HG 0.14 0.27 -0.26 -0.04 1.64 1.75 2j6dA2 LEU 12 HD13 0.24 -0.05 -0.08 -0.04 0.93 0.99 2j6dA2 LEU 12 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 2j6dA2 PRO 13 HA -0.15 0.05 0.57 -0.51 4.44 4.39 2j6dA2 PRO 13 HB2 -0.10 0.06 0.00 -0.04 2.28 2.20 2j6dA2 PRO 13 HB3 -0.08 -0.03 0.14 -0.04 2.02 2.01 2j6dA2 PRO 13 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.04 2j6dA2 PRO 13 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 2j6dA2 PRO 13 HD2 -0.03 0.03 0.22 -0.04 3.68 3.86 2j6dA2 PRO 13 HD3 0.01 0.22 0.31 -0.04 3.65 4.15 2j6dA2 ALA 14 H -0.59 0.04 0.14 -0.55 8.40 7.44 2j6dA2 ALA 14 HA -0.60 0.16 0.43 -0.75 4.34 3.58 2j6dA2 ALA 14 HB3 -1.02 -0.00 -0.00 -0.04 1.41 0.35 2j6dA2 ASP 15 H -0.20 0.38 0.12 -0.55 8.40 8.14 2j6dA2 ASP 15 HA -0.08 -0.00 0.69 -0.75 4.63 4.48 2j6dA2 ASP 15 HB2 -0.08 0.28 0.22 -0.04 2.71 3.09 2j6dA2 ASP 15 HB3 -0.07 -0.08 0.11 -0.04 2.70 2.63 2j6dA2 SER 16 H -0.04 0.12 0.13 -0.55 8.46 8.12 2j6dA2 SER 16 HA -0.02 0.12 0.60 -0.75 4.49 4.43 2j6dA2 SER 16 HB2 -0.02 -0.13 0.07 -0.04 3.95 3.83 2j6dA2 SER 16 HB3 0.06 0.18 0.14 -0.04 3.93 4.27 2j6dA2 GLY 17 H -0.06 0.04 -0.06 -0.55 8.43 7.80 2j6dA2 GLY 17 HA2 -0.10 -0.07 0.69 -0.51 4.01 4.03 2j6dA2 GLY 17 HA3 -0.06 0.11 0.29 -0.51 4.01 3.84 2j6dA2 SER 18 H -0.06 0.09 0.10 -0.55 8.46 8.04 2j6dA2 SER 18 HA -0.03 0.18 0.31 -0.75 4.49 4.20 2j6dA2 SER 18 HB2 -0.02 0.06 0.14 -0.04 3.95 4.09 2j6dA2 SER 18 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.87 2j6dA2 GLY 19 H -0.06 -0.22 -0.51 -0.55 8.43 7.08 2j6dA2 GLY 19 HA2 -0.03 0.19 0.25 -0.51 4.01 3.91 2j6dA2 GLY 19 HA3 -0.06 -0.06 0.14 -0.51 4.01 3.51 2j6dA2 THR 20 H -0.04 0.26 0.02 -0.55 8.28 7.97 2j6dA2 THR 20 HA -0.02 0.08 0.34 -0.75 4.39 4.04 2j6dA2 THR 20 HB -0.03 -0.16 -0.29 -0.04 4.32 3.79 2j6dA2 THR 20 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.07 2j6dA2 LYS 21 H -0.01 0.57 0.21 -0.55 8.42 8.63 2j6dA2 LYS 21 HA 0.00 0.28 1.05 -0.75 4.32 4.90 2j6dA2 LYS 21 HB2 0.05 -0.01 0.14 -0.04 1.87 2.01 2j6dA2 LYS 21 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 2j6dA2 LYS 21 HG2 0.01 0.09 -0.09 -0.04 1.46 1.42 2j6dA2 LYS 21 HG3 0.02 -0.06 -0.15 -0.04 1.46 1.22 2j6dA2 LYS 21 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2j6dA2 LYS 21 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2j6dA2 LYS 21 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2j6dA2 LYS 21 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2j6dA2 PRO 22 HA -0.01 0.17 0.58 -0.51 4.44 4.67 2j6dA2 PRO 22 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.29 2j6dA2 PRO 22 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.96 2j6dA2 PRO 22 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 2j6dA2 PRO 22 HG3 -0.01 -0.02 -0.05 -0.04 2.03 1.91 2j6dA2 PRO 22 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 2j6dA2 PRO 22 HD3 -0.01 0.31 -0.16 -0.04 3.65 3.75 2j6dA2 GLU 23 H 0.00 0.52 0.38 -0.55 8.60 8.96 2j6dA2 GLU 23 HA -0.02 0.15 0.90 -0.75 4.29 4.57 2j6dA2 GLU 23 HB2 -0.02 -0.01 -0.05 -0.04 2.09 1.96 2j6dA2 GLU 23 HB3 -0.04 0.01 0.08 -0.04 1.99 2.00 2j6dA2 GLU 23 HG2 0.00 -0.02 -0.23 -0.04 2.34 2.05 2j6dA2 GLU 23 HG3 0.05 0.23 -0.45 -0.04 2.34 2.13 2j6dA2 GLN 24 H -0.04 0.15 0.21 -0.55 8.47 8.24 2j6dA2 GLN 24 HA -0.09 0.25 1.15 -0.75 4.36 4.91 2j6dA2 GLN 24 HB2 -0.03 -0.03 0.16 -0.04 2.15 2.21 2j6dA2 GLN 24 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 2j6dA2 GLN 24 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 2j6dA2 GLN 24 HG3 -0.02 0.06 -0.00 -0.04 2.39 2.38 2j6dA2 GLN 24 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.90 2j6dA2 GLN 24 HE22 -0.00 0.01 -0.09 -0.04 7.69 7.56 2j6dA2 ARG 25 H -0.27 0.56 0.39 -0.55 8.46 8.58 2j6dA2 ARG 25 HA -0.12 0.18 0.83 -0.75 4.34 4.47 2j6dA2 ARG 25 HB2 -1.37 0.03 -0.11 -0.04 1.90 0.42 2j6dA2 ARG 25 HB3 -0.27 -0.05 0.06 -0.04 1.80 1.50 2j6dA2 ARG 25 HG2 -0.28 -0.09 -0.58 -0.04 1.67 0.68 2j6dA2 ARG 25 HG3 -0.62 0.00 -0.15 -0.04 1.67 0.87 2j6dA2 ARG 25 HD2 -0.22 -0.08 -0.05 -0.04 3.22 2.83 2j6dA2 ARG 25 HD3 -0.16 0.34 0.26 -0.04 3.22 3.62 2j6dA2 ILE 26 H 0.18 0.45 0.27 -0.55 8.25 8.60 2j6dA2 ILE 26 HA 0.27 0.25 1.02 -0.75 4.18 4.96 2j6dA2 ILE 26 HB 0.17 -0.01 -0.11 -0.04 1.89 1.90 2j6dA2 ILE 26 HG12 0.06 0.02 -0.37 -0.04 1.49 1.16 2j6dA2 ILE 26 HG13 0.05 -0.14 -0.59 -0.04 1.21 0.48 2j6dA2 ILE 26 HG23 0.07 -0.01 -0.40 -0.04 0.93 0.55 2j6dA2 ILE 26 HD13 0.05 -0.02 -0.28 -0.04 0.88 0.59 2j6dA2 TYR 27 H 0.08 0.81 0.32 -0.55 8.29 8.95 2j6dA2 TYR 27 HA 0.42 0.06 0.75 -0.75 4.56 5.03 2j6dA2 TYR 27 HB2 -0.08 0.17 -0.06 -0.04 3.06 3.06 2j6dA2 TYR 27 HB3 -0.18 -0.04 -0.28 -0.04 2.98 2.44 2j6dA2 TYR 27 HD2 0.23 0.17 -0.28 -0.04 7.15 7.24 2j6dA2 TYR 27 HE2 0.08 0.07 -0.23 -0.04 6.85 6.73 2j6dA2 TYR 28 H 0.46 0.26 0.15 -0.55 8.29 8.62 2j6dA2 TYR 28 HA -0.10 0.12 0.84 -0.75 4.56 4.66 2j6dA2 TYR 28 HB2 -0.04 -0.17 0.00 -0.04 3.06 2.82 2j6dA2 TYR 28 HB3 0.12 0.29 0.24 -0.04 2.98 3.59 2j6dA2 TYR 28 HD2 -0.07 -0.05 -0.55 -0.04 7.15 6.44 2j6dA2 TYR 28 HE2 -0.06 0.10 -0.08 -0.04 6.85 6.77 2j6dA2 ASN 29 H -0.36 0.62 0.32 -0.55 8.53 8.55 2j6dA2 ASN 29 HA -0.06 0.09 0.64 -0.75 4.76 4.68 2j6dA2 ASN 29 HB2 -0.35 -0.35 -0.01 -0.04 2.88 2.13 2j6dA2 ASN 29 HB3 -0.16 -0.14 -0.08 -0.04 2.79 2.37 2j6dA2 ASN 29 HD21 -0.07 0.12 -0.02 -0.04 7.03 7.02 2j6dA2 ASN 29 HD22 -0.20 -0.04 -0.06 -0.04 7.74 7.40 2j6dA2 SER 30 HA -0.01 0.18 0.09 -0.75 4.49 3.99 2j6dA2 SER 30 HB2 0.00 -0.32 0.19 -0.04 3.95 3.79 2j6dA2 SER 30 HB3 0.03 0.08 0.06 -0.04 3.93 4.06 2j6dA2 ALA 31 H -0.04 0.14 0.10 -0.55 8.40 8.06 2j6dA2 ALA 31 HA -0.02 0.10 0.51 -0.75 4.34 4.17 2j6dA2 ALA 31 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 2j6dA2 LYS 32 H -0.11 0.08 -0.28 -0.55 8.42 7.55 2j6dA2 LYS 32 HA -0.04 0.05 -0.01 -0.75 4.32 3.57 2j6dA2 LYS 32 HB2 -0.11 -0.05 -0.08 -0.04 1.87 1.59 2j6dA2 LYS 32 HB3 -0.04 0.02 -0.01 -0.04 1.79 1.72 2j6dA2 LYS 32 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.37 2j6dA2 LYS 32 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.36 2j6dA2 LYS 32 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.58 2j6dA2 LYS 32 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2j6dA2 LYS 32 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2j6dA2 LYS 32 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2j6dA2 LYS 33 H -0.30 0.06 -0.60 -0.55 8.42 7.02 2j6dA2 LYS 33 HA -0.78 0.29 0.32 -0.75 4.32 3.39 2j6dA2 LYS 33 HB2 0.02 0.02 -0.09 -0.04 1.87 1.77 2j6dA2 LYS 33 HB3 0.13 0.04 0.22 -0.04 1.79 2.14 2j6dA2 LYS 33 HG2 -0.02 0.15 -0.03 -0.04 1.46 1.52 2j6dA2 LYS 33 HG3 -0.03 0.19 -0.20 -0.04 1.46 1.37 2j6dA2 LYS 33 HD2 0.05 -0.10 -0.02 -0.04 1.69 1.59 2j6dA2 LYS 33 HD3 0.13 -0.02 0.02 -0.04 1.68 1.76 2j6dA2 LYS 33 HE2 0.17 0.07 0.02 -0.04 2.99 3.21 2j6dA2 LYS 33 HE3 0.05 0.08 0.05 -0.04 2.99 3.12 2j6dA2 GLN 34 H -0.38 -0.01 -0.07 -0.55 8.47 7.46 2j6dA2 GLN 34 HA -0.37 0.28 0.72 -0.75 4.36 4.24 2j6dA2 GLN 34 HB2 -0.08 -0.09 -0.18 -0.04 2.15 1.76 2j6dA2 GLN 34 HB3 0.09 -0.14 0.02 -0.04 2.02 1.94 2j6dA2 GLN 34 HG2 0.31 0.07 -0.07 -0.04 2.40 2.67 2j6dA2 GLN 34 HG3 0.03 0.28 -0.43 -0.04 2.39 2.24 2j6dA2 GLN 34 HE21 0.04 0.16 -0.04 -0.04 6.97 7.08 2j6dA2 GLN 34 HE22 0.02 -0.07 -0.03 -0.04 7.69 7.57 2j6dA2 CYS 35 H -0.07 0.18 -0.10 -0.55 8.50 7.96 2j6dA2 CYS 35 HA -0.13 0.33 0.90 -0.75 4.58 4.93 2j6dA2 CYS 35 HB2 -0.19 0.01 -0.23 -0.04 2.97 2.51 2j6dA2 CYS 35 HB3 -0.03 -0.04 0.10 -0.04 2.97 2.96 2j6dA2 VAL 36 H -0.35 0.51 0.23 -0.55 8.24 8.07 2j6dA2 VAL 36 HA -0.05 0.21 1.12 -0.75 4.13 4.66 2j6dA2 VAL 36 HB -0.06 -0.02 0.15 -0.04 2.12 2.15 2j6dA2 VAL 36 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.69 2j6dA2 VAL 36 HG23 -0.45 0.03 -0.15 -0.04 0.95 0.34 2j6dA2 THR 37 H 0.03 0.07 0.19 -0.55 8.28 8.01 2j6dA2 THR 37 HA 0.19 0.29 1.03 -0.75 4.39 5.14 2j6dA2 THR 37 HB 0.06 0.01 0.16 -0.04 4.32 4.50 2j6dA2 THR 37 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 2j6dA2 PHE 38 H 0.16 0.67 0.40 -0.55 8.34 9.01 2j6dA2 PHE 38 HA 0.18 0.12 0.70 -0.75 4.62 4.87 2j6dA2 PHE 38 HB2 0.01 -0.05 0.03 -0.04 3.15 3.09 2j6dA2 PHE 38 HB3 0.22 0.09 -0.15 -0.04 3.06 3.18 2j6dA2 PHE 38 HD2 0.24 0.06 -0.41 -0.04 7.28 7.13 2j6dA2 PHE 38 HE2 0.15 -0.04 -0.18 -0.04 7.38 7.27 2j6dA2 PHE 38 HZ 0.17 -0.03 -0.18 -0.04 7.32 7.24 2j6dA2 THR 39 H 0.25 0.16 0.10 -0.55 8.28 8.24 2j6dA2 THR 39 HA -0.04 0.25 0.68 -0.75 4.39 4.53 2j6dA2 THR 39 HB 0.09 -0.03 0.21 -0.04 4.32 4.56 2j6dA2 THR 39 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 2j6dA2 TYR 40 H -0.16 0.57 0.24 -0.55 8.29 8.39 2j6dA2 TYR 40 HA 0.03 0.21 1.08 -0.75 4.56 5.13 2j6dA2 TYR 40 HB2 -1.02 0.00 -0.14 -0.04 3.06 1.86 2j6dA2 TYR 40 HB3 -0.32 -0.02 0.06 -0.04 2.98 2.66 2j6dA2 TYR 40 HD2 0.24 0.06 -0.17 -0.04 7.15 7.24 2j6dA2 TYR 40 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 2j6dA2 ASN 41 H -0.22 0.29 0.24 -0.55 8.53 8.30 2j6dA2 ASN 41 HA -0.06 0.15 0.65 -0.75 4.76 4.74 2j6dA2 ASN 41 HB2 -0.12 0.43 -0.14 -0.04 2.88 3.01 2j6dA2 ASN 41 HB3 -0.08 -0.34 -0.07 -0.04 2.79 2.26 2j6dA2 ASN 41 HD21 -0.05 0.39 -0.26 -0.04 7.03 7.07 2j6dA2 ASN 41 HD22 -0.02 -0.04 -0.13 -0.04 7.74 7.51 2j6dA2 GLY 42 H -0.63 0.28 0.15 -0.55 8.43 7.69 2j6dA2 GLY 42 HA2 -0.13 0.14 0.37 -0.51 4.01 3.88 2j6dA2 GLY 42 HA3 -0.80 0.06 0.16 -0.51 4.01 2.93 2j6dA2 LYS 43 H -0.22 0.14 -0.06 -0.55 8.42 7.74 2j6dA2 LYS 43 HA -0.07 0.21 0.77 -0.75 4.32 4.48 2j6dA2 LYS 43 HB2 -0.08 -0.24 0.16 -0.04 1.87 1.67 2j6dA2 LYS 43 HB3 -0.05 -0.09 0.15 -0.04 1.79 1.76 2j6dA2 LYS 43 HG2 -0.05 0.15 -0.33 -0.04 1.46 1.20 2j6dA2 LYS 43 HG3 -0.08 -0.11 -0.46 -0.04 1.46 0.77 2j6dA2 LYS 43 HD2 -0.04 0.35 -0.32 -0.04 1.69 1.65 2j6dA2 LYS 43 HD3 -0.04 -0.24 -0.11 -0.04 1.68 1.24 2j6dA2 LYS 43 HE2 -0.03 -0.10 0.00 -0.04 2.99 2.82 2j6dA2 LYS 43 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 2j6dA2 GLY 44 H -0.05 0.07 0.11 -0.55 8.43 8.01 2j6dA2 GLY 44 HA2 -0.04 -0.04 0.29 -0.51 4.01 3.71 2j6dA2 GLY 44 HA3 -0.04 -0.01 0.42 -0.51 4.01 3.87 2j6dA2 GLY 45 H -0.03 0.02 0.16 -0.55 8.43 8.03 2j6dA2 GLY 45 HA2 -0.04 0.07 0.59 -0.51 4.01 4.12 2j6dA2 GLY 45 HA3 -0.03 -0.08 0.30 -0.51 4.01 3.70 2j6dA2 ASN 46 HA -0.04 0.01 0.51 -0.75 4.76 4.49 2j6dA2 ASN 46 HB2 -0.08 0.10 0.08 -0.04 2.88 2.94 2j6dA2 ASN 46 HB3 -0.07 -0.02 -0.01 -0.04 2.79 2.64 2j6dA2 ASN 46 HD21 -0.03 0.13 0.01 -0.04 7.03 7.10 2j6dA2 ASN 46 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 2j6dA2 GLY 47 H -0.08 0.11 0.10 -0.55 8.43 8.01 2j6dA2 GLY 47 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 2j6dA2 GLY 47 HA3 0.09 0.28 0.71 -0.51 4.01 4.58 2j6dA2 ASN 48 H -0.19 0.16 -0.35 -0.55 8.53 7.60 2j6dA2 ASN 48 HA -0.47 0.02 0.73 -0.75 4.76 4.29 2j6dA2 ASN 48 HB2 -0.13 -0.04 0.05 -0.04 2.88 2.73 2j6dA2 ASN 48 HB3 -0.28 0.01 -0.05 -0.04 2.79 2.44 2j6dA2 ASN 48 HD21 -0.03 0.37 -0.03 -0.04 7.03 7.30 2j6dA2 ASN 48 HD22 0.27 -0.12 0.04 -0.04 7.74 7.89 2j6dA2 ASN 49 H -0.55 0.31 0.11 -0.55 8.53 7.85 2j6dA2 ASN 49 HA 0.30 0.10 0.64 -0.75 4.76 5.05 2j6dA2 ASN 49 HB2 0.19 0.03 -0.36 -0.04 2.88 2.70 2j6dA2 ASN 49 HB3 -0.21 0.08 -0.00 -0.04 2.79 2.61 2j6dA2 ASN 49 HD21 -0.65 0.04 -0.09 -0.04 7.03 6.29 2j6dA2 ASN 49 HD22 -0.67 -0.03 -0.13 -0.04 7.74 6.87 2j6dA2 PHE 50 H 0.20 0.82 0.32 -0.55 8.34 9.12 2j6dA2 PHE 50 HA 0.01 0.18 0.94 -0.75 4.62 5.00 2j6dA2 PHE 50 HB2 0.07 0.08 0.05 -0.04 3.15 3.30 2j6dA2 PHE 50 HB3 0.03 -0.13 0.01 -0.04 3.06 2.93 2j6dA2 PHE 50 HD2 0.07 0.00 0.03 -0.04 7.28 7.34 2j6dA2 PHE 50 HE2 0.09 0.03 -0.06 -0.04 7.38 7.41 2j6dA2 PHE 50 HZ 0.12 -0.01 -0.10 -0.04 7.32 7.29 2j6dA2 SER 51 H 0.09 0.18 0.11 -0.55 8.46 8.29 2j6dA2 SER 51 HA -0.00 0.21 0.83 -0.75 4.49 4.77 2j6dA2 SER 51 HB2 -0.05 0.03 0.15 -0.04 3.95 4.04 2j6dA2 SER 51 HB3 -0.11 0.05 -0.06 -0.04 3.93 3.76 2j6dA2 ARG 52 H 0.10 0.18 -0.07 -0.55 8.46 8.12 2j6dA2 ARG 52 HA 0.03 0.25 0.98 -0.75 4.34 4.84 2j6dA2 ARG 52 HB2 0.04 -0.05 0.10 -0.04 1.90 1.95 2j6dA2 ARG 52 HB3 0.02 -0.02 0.07 -0.04 1.80 1.82 2j6dA2 ARG 52 HG2 0.01 0.15 -0.10 -0.04 1.67 1.69 2j6dA2 ARG 52 HG3 0.03 -0.06 -0.24 -0.04 1.67 1.35 2j6dA2 ARG 52 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2j6dA2 ARG 52 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2j6dA2 THR 53 H 0.03 0.27 0.12 -0.55 8.28 8.15 2j6dA2 THR 53 HA 0.04 0.15 0.30 -0.75 4.39 4.12 2j6dA2 THR 53 HB 0.02 -0.03 0.12 -0.04 4.32 4.39 2j6dA2 THR 53 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 2j6dA2 ASN 54 H 0.01 0.09 -0.11 -0.55 8.53 7.98 2j6dA2 ASN 54 HA 0.00 0.17 0.41 -0.75 4.76 4.59 2j6dA2 ASN 54 HB2 0.00 -0.01 0.03 -0.04 2.88 2.87 2j6dA2 ASN 54 HB3 0.00 0.08 0.07 -0.04 2.79 2.90 2j6dA2 ASN 54 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 2j6dA2 ASN 54 HD22 0.01 0.02 -0.02 -0.04 7.74 7.72 2j6dA2 ASP 55 H 0.01 0.10 -0.63 -0.55 8.40 7.33 2j6dA2 ASP 55 HA -0.04 0.20 0.56 -0.75 4.63 4.60 2j6dA2 ASP 55 HB2 0.05 -0.05 0.11 -0.04 2.71 2.77 2j6dA2 ASP 55 HB3 0.04 0.07 0.08 -0.04 2.70 2.85 2j6dA2 CYS 56 H -0.04 0.46 -0.04 -0.55 8.50 8.33 2j6dA2 CYS 56 HA -0.75 0.14 0.71 -0.75 4.58 3.93 2j6dA2 CYS 56 HB2 -0.20 0.03 -0.08 -0.04 2.97 2.68 2j6dA2 CYS 56 HB3 0.03 0.01 -0.04 -0.04 2.97 2.92 2j6dA2 ARG 57 H -0.09 0.22 -0.35 -0.55 8.46 7.69 2j6dA2 ARG 57 HA -0.12 -0.08 0.37 -0.75 4.34 3.76 2j6dA2 ARG 57 HB2 -0.01 0.07 0.06 -0.04 1.90 1.98 2j6dA2 ARG 57 HB3 0.02 0.01 0.05 -0.04 1.80 1.85 2j6dA2 ARG 57 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 2j6dA2 ARG 57 HG3 0.00 0.37 0.15 -0.04 1.67 2.15 2j6dA2 ARG 57 HD2 0.05 -0.06 -0.06 -0.04 3.22 3.11 2j6dA2 ARG 57 HD3 0.14 0.00 -0.01 -0.04 3.22 3.32 2j6dA2 GLN 58 H -0.10 0.17 -0.39 -0.55 8.47 7.61 2j6dA2 GLN 58 HA -0.06 0.04 0.46 -0.75 4.36 4.04 2j6dA2 GLN 58 HB2 -0.11 -0.02 0.13 -0.04 2.15 2.11 2j6dA2 GLN 58 HB3 -0.06 0.03 -0.05 -0.04 2.02 1.90 2j6dA2 GLN 58 HG2 -0.05 0.27 0.28 -0.04 2.40 2.86 2j6dA2 GLN 58 HG3 -0.03 -0.10 0.06 -0.04 2.39 2.28 2j6dA2 GLN 58 HE21 -0.02 0.12 -0.03 -0.04 6.97 7.00 2j6dA2 GLN 58 HE22 -0.01 -0.06 -0.02 -0.04 7.69 7.56 2j6dA2 THR 59 H -0.23 0.20 -0.15 -0.55 8.28 7.55 2j6dA2 THR 59 HA -0.17 0.03 0.46 -0.75 4.39 3.95 2j6dA2 THR 59 HB -0.47 0.26 0.17 -0.04 4.32 4.24 2j6dA2 THR 59 HG23 -0.78 -0.04 0.06 -0.04 1.22 0.42 2j6dA2 CYS 60 H -0.29 0.43 -0.09 -0.55 8.50 8.01 2j6dA2 CYS 60 HA -0.28 0.27 0.73 -0.75 4.58 4.55 2j6dA2 CYS 60 HB2 -0.66 -0.09 -0.15 -0.04 2.97 2.03 2j6dA2 CYS 60 HB3 -1.18 0.03 0.03 -0.04 2.97 1.80 2j6dA2 GLN 61 H -0.18 0.14 0.03 -0.55 8.47 7.92 2j6dA2 GLN 61 HA -0.02 0.08 -0.66 -0.75 4.36 3.01 2j6dA2 GLN 61 HB2 -0.25 -0.05 0.06 -0.04 2.15 1.86 2j6dA2 GLN 61 HB3 -0.68 -0.05 -0.21 -0.04 2.02 1.04 2j6dA2 GLN 61 HG2 -0.21 0.19 -0.29 -0.04 2.40 2.05 2j6dA2 GLN 61 HG3 -0.15 -0.14 -0.47 -0.04 2.39 1.60 2j6dA2 GLN 61 HE21 -0.34 0.28 0.01 -0.04 6.97 6.87 2j6dA2 GLN 61 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 2j6dA2 TYR 62 H -0.02 0.03 0.06 -0.55 8.29 7.80 2j6dA2 TYR 62 HA 0.07 0.50 1.17 -0.75 4.56 5.55 2j6dA2 TYR 62 HB2 0.01 -0.10 0.13 -0.04 3.06 3.06 2j6dA2 TYR 62 HB3 0.02 0.05 0.02 -0.04 2.98 3.02 2j6dA2 TYR 62 HD2 0.01 0.09 0.04 -0.04 7.15 7.26 2j6dA2 TYR 62 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80 2j6dA2 PRO 63 HA 0.05 0.11 0.73 -0.51 4.44 4.82 2j6dA2 PRO 63 HB2 0.05 -0.00 -0.03 -0.04 2.28 2.26 2j6dA2 PRO 63 HB3 0.04 0.05 0.05 -0.04 2.02 2.13 2j6dA2 PRO 63 HG2 0.09 -0.05 0.02 -0.04 2.03 2.05 2j6dA2 PRO 63 HG3 0.11 0.08 0.05 -0.04 2.03 2.23 2j6dA2 PRO 63 HD2 0.18 0.08 0.37 -0.04 3.68 4.27 2j6dA2 PRO 63 HD3 0.14 0.46 0.19 -0.04 3.65 4.40 2j6dA2 VAL 64 H 0.04 0.16 0.14 -0.55 8.24 8.02 2j6dA2 VAL 64 HA 0.04 0.19 1.04 -0.75 4.13 4.64 2j6dA2 VAL 64 HB 0.01 0.00 0.04 -0.04 2.12 2.14 2j6dA2 VAL 64 HG13 0.02 0.01 -0.11 -0.04 0.97 0.86 2j6dA2 VAL 64 HG23 0.02 -0.00 0.04 -0.04 0.95 0.96 2j6dA2 GLY 65 H 0.02 0.15 0.06 -0.55 8.43 8.11 2j6dA2 GLY 65 HA2 0.02 0.10 0.21 -0.51 4.01 3.82 2j6dA2 GLY 65 HA3 0.02 0.20 0.36 -0.51 4.01 4.07