============================================================================= 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 2.618 13.039 -17.208 -99.200 -91.000 TYR 27 0.840 12.747 15.660 -24.858 -99.200 -91.000 TYR 28 0.840 12.847 7.525 -21.109 -99.200 -91.000 PHE 38 1.000 11.593 20.364 -22.725 -99.200 -91.000 TYR 40 0.840 9.360 24.430 -19.554 -99.200 -91.000 PHE 50 1.000 10.573 14.189 -16.149 -99.200 -91.000 TYR 62 0.840 21.350 6.223 -18.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6dA15 ALA 1 HA -0.01 -0.01 0.15 -0.75 4.34 3.72 2j6dA15 ALA 1 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.36 2j6dA15 ARG 2 H -0.01 0.33 0.11 -0.55 8.46 8.33 2j6dA15 ARG 2 HA -0.01 0.02 0.39 -0.75 4.34 3.99 2j6dA15 ARG 2 HB2 -0.00 0.20 -0.16 -0.04 1.90 1.90 2j6dA15 ARG 2 HB3 -0.01 -0.01 -0.10 -0.04 1.80 1.64 2j6dA15 ARG 2 HG2 -0.01 0.05 0.08 -0.04 1.67 1.76 2j6dA15 ARG 2 HG3 -0.00 -0.04 0.15 -0.04 1.67 1.74 2j6dA15 ARG 2 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2j6dA15 ARG 2 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2j6dA15 PRO 3 HA -0.01 0.03 0.52 -0.51 4.44 4.47 2j6dA15 PRO 3 HB2 -0.01 0.01 -0.07 -0.04 2.28 2.17 2j6dA15 PRO 3 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2j6dA15 PRO 3 HG2 -0.01 0.02 0.10 -0.04 2.03 2.09 2j6dA15 PRO 3 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2j6dA15 PRO 3 HD2 -0.01 0.10 0.24 -0.04 3.68 3.98 2j6dA15 PRO 3 HD3 -0.01 0.12 0.11 -0.04 3.65 3.83 2j6dA15 LYS 4 H -0.02 0.17 0.24 -0.55 8.42 8.26 2j6dA15 LYS 4 HA -0.03 0.11 0.99 -0.75 4.32 4.64 2j6dA15 LYS 4 HB2 -0.04 -0.01 0.15 -0.04 1.87 1.94 2j6dA15 LYS 4 HB3 -0.04 0.05 0.09 -0.04 1.79 1.85 2j6dA15 LYS 4 HG2 -0.03 -0.01 -0.15 -0.04 1.46 1.24 2j6dA15 LYS 4 HG3 -0.03 0.07 0.01 -0.04 1.46 1.47 2j6dA15 LYS 4 HD2 -0.05 0.09 0.11 -0.04 1.69 1.80 2j6dA15 LYS 4 HD3 -0.05 -0.06 0.09 -0.04 1.68 1.61 2j6dA15 LYS 4 HE2 -0.02 -0.08 -0.01 -0.04 2.99 2.84 2j6dA15 LYS 4 HE3 -0.03 -0.06 0.05 -0.04 2.99 2.91 2j6dA15 ASP 5 H -0.03 0.09 0.04 -0.55 8.40 7.95 2j6dA15 ASP 5 HA -0.02 0.15 0.70 -0.75 4.63 4.71 2j6dA15 ASP 5 HB2 -0.03 0.05 0.00 -0.04 2.71 2.69 2j6dA15 ASP 5 HB3 -0.02 -0.10 0.20 -0.04 2.70 2.74 2j6dA15 ARG 6 H -0.02 0.09 0.09 -0.55 8.46 8.07 2j6dA15 ARG 6 HA -0.03 0.28 0.76 -0.75 4.34 4.59 2j6dA15 ARG 6 HB2 -0.01 -0.07 0.20 -0.04 1.90 1.98 2j6dA15 ARG 6 HB3 0.01 0.05 0.01 -0.04 1.80 1.84 2j6dA15 ARG 6 HG2 0.02 0.11 0.04 -0.04 1.67 1.79 2j6dA15 ARG 6 HG3 -0.00 -0.06 0.06 -0.04 1.67 1.64 2j6dA15 ARG 6 HD2 0.01 -0.06 0.05 -0.04 3.22 3.18 2j6dA15 ARG 6 HD3 0.03 0.04 0.02 -0.04 3.22 3.26 2j6dA15 PRO 7 HA -0.08 0.07 0.47 -0.51 4.44 4.39 2j6dA15 PRO 7 HB2 -0.04 -0.09 0.22 -0.04 2.28 2.33 2j6dA15 PRO 7 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 2j6dA15 PRO 7 HG2 -0.11 0.27 0.08 -0.04 2.03 2.23 2j6dA15 PRO 7 HG3 -0.06 0.06 0.02 -0.04 2.03 2.00 2j6dA15 PRO 7 HD2 -0.12 0.06 0.04 -0.04 3.68 3.61 2j6dA15 PRO 7 HD3 -0.07 0.42 0.31 -0.04 3.65 4.26 2j6dA15 SER 8 H -0.06 0.78 -0.22 -0.55 8.46 8.42 2j6dA15 SER 8 HA -0.05 0.07 0.32 -0.75 4.49 4.07 2j6dA15 SER 8 HB2 -0.48 -0.04 -0.08 -0.04 3.95 3.31 2j6dA15 SER 8 HB3 -0.25 0.01 -0.01 -0.04 3.93 3.64 2j6dA15 TYR 9 H 0.02 0.36 0.34 -0.55 8.29 8.47 2j6dA15 TYR 9 HA 0.05 0.04 0.33 -0.75 4.56 4.23 2j6dA15 TYR 9 HB2 0.15 0.09 0.21 -0.04 3.06 3.47 2j6dA15 TYR 9 HB3 0.10 -0.00 0.05 -0.04 2.98 3.08 2j6dA15 TYR 9 HD2 0.05 0.03 -0.02 -0.04 7.15 7.17 2j6dA15 TYR 9 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 2j6dA15 CYS 10 H 0.17 0.73 -0.03 -0.55 8.50 8.82 2j6dA15 CYS 10 HA 0.27 -0.03 0.29 -0.75 4.58 4.36 2j6dA15 CYS 10 HB2 0.01 -0.12 -0.30 -0.04 2.97 2.51 2j6dA15 CYS 10 HB3 -0.29 0.08 -0.14 -0.04 2.97 2.59 2j6dA15 ASN 11 H 0.16 0.25 -0.78 -0.55 8.53 7.61 2j6dA15 ASN 11 HA 0.25 0.21 0.05 -0.75 4.76 4.51 2j6dA15 ASN 11 HB2 0.09 0.05 -0.06 -0.04 2.88 2.91 2j6dA15 ASN 11 HB3 0.10 -0.03 0.07 -0.04 2.79 2.88 2j6dA15 ASN 11 HD21 0.17 0.12 -0.04 -0.04 7.03 7.23 2j6dA15 ASN 11 HD22 0.21 -0.03 -0.10 -0.04 7.74 7.79 2j6dA15 LEU 12 H 0.18 0.42 -0.50 -0.55 8.37 7.92 2j6dA15 LEU 12 HA 0.05 0.06 0.65 -0.75 4.35 4.36 2j6dA15 LEU 12 HB2 0.11 0.07 0.14 -0.04 1.64 1.91 2j6dA15 LEU 12 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 2j6dA15 LEU 12 HG 0.15 0.29 -0.08 -0.04 1.64 1.96 2j6dA15 LEU 12 HD13 0.25 -0.05 -0.07 -0.04 0.93 1.02 2j6dA15 LEU 12 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2j6dA15 PRO 13 HA -0.14 0.04 0.54 -0.51 4.44 4.37 2j6dA15 PRO 13 HB2 -0.10 0.04 0.00 -0.04 2.28 2.19 2j6dA15 PRO 13 HB3 -0.07 -0.03 0.14 -0.04 2.02 2.02 2j6dA15 PRO 13 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.05 2j6dA15 PRO 13 HG3 -0.01 0.04 0.12 -0.04 2.03 2.14 2j6dA15 PRO 13 HD2 -0.02 0.04 0.23 -0.04 3.68 3.88 2j6dA15 PRO 13 HD3 0.01 0.23 0.32 -0.04 3.65 4.17 2j6dA15 ALA 14 H -0.62 0.04 0.16 -0.55 8.40 7.44 2j6dA15 ALA 14 HA -0.61 0.11 0.40 -0.75 4.34 3.49 2j6dA15 ALA 14 HB3 -1.24 -0.00 -0.01 -0.04 1.41 0.12 2j6dA15 ASP 15 H -0.22 0.37 0.11 -0.55 8.40 8.11 2j6dA15 ASP 15 HA -0.09 0.01 0.85 -0.75 4.63 4.65 2j6dA15 ASP 15 HB2 -0.08 0.21 0.27 -0.04 2.71 3.07 2j6dA15 ASP 15 HB3 -0.06 -0.01 0.13 -0.04 2.70 2.72 2j6dA15 SER 16 H -0.03 0.10 0.14 -0.55 8.46 8.13 2j6dA15 SER 16 HA 0.03 0.04 0.58 -0.75 4.49 4.38 2j6dA15 SER 16 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 2j6dA15 SER 16 HB3 0.09 0.14 0.16 -0.04 3.93 4.27 2j6dA15 GLY 17 H -0.05 0.06 -0.02 -0.55 8.43 7.88 2j6dA15 GLY 17 HA2 -0.08 -0.03 0.75 -0.51 4.01 4.13 2j6dA15 GLY 17 HA3 -0.05 0.04 0.32 -0.51 4.01 3.81 2j6dA15 SER 18 H -0.05 0.09 0.14 -0.55 8.46 8.09 2j6dA15 SER 18 HA -0.03 0.19 0.50 -0.75 4.49 4.40 2j6dA15 SER 18 HB2 -0.02 0.06 0.16 -0.04 3.95 4.11 2j6dA15 SER 18 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.89 2j6dA15 GLY 19 H -0.06 -0.24 -0.43 -0.55 8.43 7.16 2j6dA15 GLY 19 HA2 -0.03 0.17 0.14 -0.51 4.01 3.78 2j6dA15 GLY 19 HA3 -0.06 0.01 0.26 -0.51 4.01 3.71 2j6dA15 THR 20 H -0.05 0.30 0.14 -0.55 8.28 8.12 2j6dA15 THR 20 HA -0.02 0.08 0.48 -0.75 4.39 4.17 2j6dA15 THR 20 HB -0.04 -0.18 -0.43 -0.04 4.32 3.63 2j6dA15 THR 20 HG23 -0.05 0.00 -0.01 -0.04 1.22 1.12 2j6dA15 LYS 21 H -0.04 0.62 0.26 -0.55 8.42 8.70 2j6dA15 LYS 21 HA 0.01 0.21 0.93 -0.75 4.32 4.72 2j6dA15 LYS 21 HB2 0.07 0.01 -0.05 -0.04 1.87 1.86 2j6dA15 LYS 21 HB3 0.07 -0.00 0.00 -0.04 1.79 1.82 2j6dA15 LYS 21 HG2 0.03 0.02 -0.06 -0.04 1.46 1.42 2j6dA15 LYS 21 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.37 2j6dA15 LYS 21 HD2 0.20 0.01 -0.05 -0.04 1.69 1.81 2j6dA15 LYS 21 HD3 0.10 -0.01 -0.04 -0.04 1.68 1.68 2j6dA15 LYS 21 HE2 0.05 0.02 -0.02 -0.04 2.99 2.99 2j6dA15 LYS 21 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 2j6dA15 PRO 22 HA -0.01 0.13 0.73 -0.51 4.44 4.78 2j6dA15 PRO 22 HB2 -0.00 -0.02 0.16 -0.04 2.28 2.37 2j6dA15 PRO 22 HB3 -0.01 0.02 0.01 -0.04 2.02 2.01 2j6dA15 PRO 22 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.09 2j6dA15 PRO 22 HG3 -0.00 0.08 0.01 -0.04 2.03 2.07 2j6dA15 PRO 22 HD2 0.01 0.05 0.11 -0.04 3.68 3.81 2j6dA15 PRO 22 HD3 0.00 0.28 0.30 -0.04 3.65 4.18 2j6dA15 GLU 23 H -0.00 0.41 0.04 -0.55 8.60 8.50 2j6dA15 GLU 23 HA -0.02 0.18 0.94 -0.75 4.29 4.63 2j6dA15 GLU 23 HB2 0.00 0.03 -0.11 -0.04 2.09 1.97 2j6dA15 GLU 23 HB3 -0.04 0.07 0.04 -0.04 1.99 2.01 2j6dA15 GLU 23 HG2 0.00 0.06 -0.22 -0.04 2.34 2.14 2j6dA15 GLU 23 HG3 0.04 -0.09 -0.34 -0.04 2.34 1.92 2j6dA15 GLN 24 H -0.04 0.15 0.21 -0.55 8.47 8.24 2j6dA15 GLN 24 HA -0.09 0.25 1.08 -0.75 4.36 4.84 2j6dA15 GLN 24 HB2 -0.03 -0.03 0.15 -0.04 2.15 2.20 2j6dA15 GLN 24 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 2j6dA15 GLN 24 HG2 -0.00 0.02 0.00 -0.04 2.40 2.38 2j6dA15 GLN 24 HG3 -0.02 -0.04 -0.07 -0.04 2.39 2.23 2j6dA15 GLN 24 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2j6dA15 GLN 24 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2j6dA15 ARG 25 H -0.26 0.54 0.37 -0.55 8.46 8.56 2j6dA15 ARG 25 HA -0.12 0.19 0.71 -0.75 4.34 4.36 2j6dA15 ARG 25 HB2 -1.25 0.03 -0.08 -0.04 1.90 0.55 2j6dA15 ARG 25 HB3 -0.20 -0.08 0.09 -0.04 1.80 1.57 2j6dA15 ARG 25 HG2 -0.34 -0.06 -0.50 -0.04 1.67 0.74 2j6dA15 ARG 25 HG3 -0.85 -0.00 -0.13 -0.04 1.67 0.65 2j6dA15 ARG 25 HD2 -0.27 -0.07 -0.02 -0.04 3.22 2.81 2j6dA15 ARG 25 HD3 -0.19 0.37 0.22 -0.04 3.22 3.58 2j6dA15 ILE 26 H 0.19 0.37 0.23 -0.55 8.25 8.49 2j6dA15 ILE 26 HA 0.25 0.26 0.90 -0.75 4.18 4.83 2j6dA15 ILE 26 HB 0.17 0.05 -0.07 -0.04 1.89 2.00 2j6dA15 ILE 26 HG12 0.06 0.03 -0.38 -0.04 1.49 1.16 2j6dA15 ILE 26 HG13 0.05 -0.15 -0.55 -0.04 1.21 0.52 2j6dA15 ILE 26 HG23 0.08 -0.02 -0.35 -0.04 0.93 0.61 2j6dA15 ILE 26 HD13 0.05 -0.02 -0.28 -0.04 0.88 0.58 2j6dA15 TYR 27 H 0.11 0.67 0.29 -0.55 8.29 8.81 2j6dA15 TYR 27 HA 0.39 0.05 0.79 -0.75 4.56 5.04 2j6dA15 TYR 27 HB2 -0.07 0.13 -0.03 -0.04 3.06 3.05 2j6dA15 TYR 27 HB3 -0.15 -0.01 -0.21 -0.04 2.98 2.56 2j6dA15 TYR 27 HD2 0.19 0.18 -0.23 -0.04 7.15 7.25 2j6dA15 TYR 27 HE2 0.06 0.03 -0.19 -0.04 6.85 6.71 2j6dA15 TYR 28 H 0.49 0.21 0.18 -0.55 8.29 8.62 2j6dA15 TYR 28 HA -0.05 0.17 0.84 -0.75 4.56 4.76 2j6dA15 TYR 28 HB2 0.02 -0.06 0.16 -0.04 3.06 3.14 2j6dA15 TYR 28 HB3 0.13 0.24 0.30 -0.04 2.98 3.61 2j6dA15 TYR 28 HD2 -0.03 0.00 -0.32 -0.04 7.15 6.76 2j6dA15 TYR 28 HE2 -0.07 0.09 -0.20 -0.04 6.85 6.63 2j6dA15 ASN 29 H -0.43 0.87 0.43 -0.55 8.53 8.85 2j6dA15 ASN 29 HA -0.03 0.13 0.69 -0.75 4.76 4.80 2j6dA15 ASN 29 HB2 -0.36 -0.39 0.03 -0.04 2.88 2.12 2j6dA15 ASN 29 HB3 -0.16 -0.17 -0.02 -0.04 2.79 2.40 2j6dA15 ASN 29 HD21 -0.19 -0.01 -0.05 -0.04 7.03 6.74 2j6dA15 ASN 29 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.63 2j6dA15 SER 30 HA 0.03 0.17 0.17 -0.75 4.49 4.11 2j6dA15 SER 30 HB2 0.02 -0.34 0.18 -0.04 3.95 3.77 2j6dA15 SER 30 HB3 0.03 0.11 0.05 -0.04 3.93 4.08 2j6dA15 ALA 31 H -0.02 0.13 0.11 -0.55 8.40 8.08 2j6dA15 ALA 31 HA -0.02 0.11 0.56 -0.75 4.34 4.23 2j6dA15 ALA 31 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.43 2j6dA15 LYS 32 H -0.10 0.08 -0.22 -0.55 8.42 7.62 2j6dA15 LYS 32 HA -0.07 0.07 0.02 -0.75 4.32 3.58 2j6dA15 LYS 32 HB2 -0.15 -0.05 -0.08 -0.04 1.87 1.55 2j6dA15 LYS 32 HB3 -0.09 0.02 -0.02 -0.04 1.79 1.66 2j6dA15 LYS 32 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.36 2j6dA15 LYS 32 HG3 -0.06 -0.04 0.04 -0.04 1.46 1.36 2j6dA15 LYS 32 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.54 2j6dA15 LYS 32 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 2j6dA15 LYS 32 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2j6dA15 LYS 32 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2j6dA15 LYS 33 H -0.30 0.03 -0.61 -0.55 8.42 6.99 2j6dA15 LYS 33 HA -1.04 0.38 0.29 -0.75 4.32 3.19 2j6dA15 LYS 33 HB2 -0.08 0.02 -0.15 -0.04 1.87 1.61 2j6dA15 LYS 33 HB3 0.03 -0.00 0.15 -0.04 1.79 1.92 2j6dA15 LYS 33 HG2 -0.15 0.20 -0.07 -0.04 1.46 1.39 2j6dA15 LYS 33 HG3 -0.08 0.15 -0.24 -0.04 1.46 1.25 2j6dA15 LYS 33 HD2 0.03 -0.07 -0.01 -0.04 1.69 1.59 2j6dA15 LYS 33 HD3 0.16 -0.04 0.00 -0.04 1.68 1.76 2j6dA15 LYS 33 HE2 0.13 0.07 0.01 -0.04 2.99 3.16 2j6dA15 LYS 33 HE3 0.03 0.08 0.04 -0.04 2.99 3.09 2j6dA15 GLN 34 H -0.48 -0.02 -0.06 -0.55 8.47 7.36 2j6dA15 GLN 34 HA -0.23 0.25 0.74 -0.75 4.36 4.36 2j6dA15 GLN 34 HB2 -0.18 -0.09 -0.19 -0.04 2.15 1.65 2j6dA15 GLN 34 HB3 -0.14 -0.13 0.02 -0.04 2.02 1.73 2j6dA15 GLN 34 HG2 -0.11 0.04 -0.09 -0.04 2.40 2.21 2j6dA15 GLN 34 HG3 -0.13 0.34 -0.42 -0.04 2.39 2.13 2j6dA15 GLN 34 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 2j6dA15 GLN 34 HE22 -0.03 -0.05 -0.03 -0.04 7.69 7.54 2j6dA15 CYS 35 H -0.14 0.18 -0.11 -0.55 8.50 7.88 2j6dA15 CYS 35 HA -0.12 0.47 1.15 -0.75 4.58 5.33 2j6dA15 CYS 35 HB2 0.01 0.11 -0.22 -0.04 2.97 2.83 2j6dA15 CYS 35 HB3 -0.03 -0.09 0.09 -0.04 2.97 2.90 2j6dA15 VAL 36 H -0.39 0.52 0.24 -0.55 8.24 8.06 2j6dA15 VAL 36 HA -0.07 0.21 1.14 -0.75 4.13 4.66 2j6dA15 VAL 36 HB -0.06 -0.02 0.16 -0.04 2.12 2.16 2j6dA15 VAL 36 HG13 -0.13 -0.00 -0.13 -0.04 0.97 0.67 2j6dA15 VAL 36 HG23 -0.38 0.04 -0.14 -0.04 0.95 0.43 2j6dA15 THR 37 H 0.02 0.07 0.20 -0.55 8.28 8.02 2j6dA15 THR 37 HA 0.20 0.34 1.09 -0.75 4.39 5.27 2j6dA15 THR 37 HB 0.06 -0.01 0.17 -0.04 4.32 4.50 2j6dA15 THR 37 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 2j6dA15 PHE 38 H 0.18 0.57 0.37 -0.55 8.34 8.91 2j6dA15 PHE 38 HA 0.17 0.16 0.81 -0.75 4.62 5.01 2j6dA15 PHE 38 HB2 0.03 -0.03 -0.01 -0.04 3.15 3.10 2j6dA15 PHE 38 HB3 0.33 0.09 -0.18 -0.04 3.06 3.25 2j6dA15 PHE 38 HD2 0.22 0.06 -0.40 -0.04 7.28 7.12 2j6dA15 PHE 38 HE2 0.11 -0.03 -0.16 -0.04 7.38 7.26 2j6dA15 PHE 38 HZ 0.28 -0.03 -0.25 -0.04 7.32 7.28 2j6dA15 THR 39 H 0.24 0.17 0.10 -0.55 8.28 8.24 2j6dA15 THR 39 HA -0.03 0.23 0.64 -0.75 4.39 4.47 2j6dA15 THR 39 HB 0.10 -0.03 0.24 -0.04 4.32 4.58 2j6dA15 THR 39 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2j6dA15 TYR 40 H -0.19 0.58 0.20 -0.55 8.29 8.34 2j6dA15 TYR 40 HA -0.04 0.16 0.89 -0.75 4.56 4.81 2j6dA15 TYR 40 HB2 -1.23 -0.00 -0.12 -0.04 3.06 1.66 2j6dA15 TYR 40 HB3 -0.38 -0.01 0.00 -0.04 2.98 2.55 2j6dA15 TYR 40 HD2 0.19 0.02 -0.16 -0.04 7.15 7.15 2j6dA15 TYR 40 HE2 0.02 0.03 -0.08 -0.04 6.85 6.77 2j6dA15 ASN 41 H -0.17 0.25 0.30 -0.55 8.53 8.36 2j6dA15 ASN 41 HA -0.09 0.80 1.14 -0.75 4.76 5.86 2j6dA15 ASN 41 HB2 -0.09 0.29 -0.08 -0.04 2.88 2.95 2j6dA15 ASN 41 HB3 -0.08 -0.34 0.08 -0.04 2.79 2.41 2j6dA15 ASN 41 HD21 -0.01 -0.04 -0.10 -0.04 7.03 6.84 2j6dA15 ASN 41 HD22 -0.03 0.12 -0.16 -0.04 7.74 7.64 2j6dA15 GLY 42 H -0.71 0.14 0.10 -0.55 8.43 7.42 2j6dA15 GLY 42 HA2 -0.29 0.05 0.21 -0.51 4.01 3.47 2j6dA15 GLY 42 HA3 -1.20 0.06 0.21 -0.51 4.01 2.58 2j6dA15 LYS 43 H -0.21 0.21 -0.15 -0.55 8.42 7.72 2j6dA15 LYS 43 HA -0.08 0.18 0.67 -0.75 4.32 4.33 2j6dA15 LYS 43 HB2 -0.08 -0.26 0.20 -0.04 1.87 1.69 2j6dA15 LYS 43 HB3 -0.06 -0.07 0.15 -0.04 1.79 1.78 2j6dA15 LYS 43 HG2 -0.06 0.16 -0.27 -0.04 1.46 1.24 2j6dA15 LYS 43 HG3 -0.09 -0.03 -0.36 -0.04 1.46 0.94 2j6dA15 LYS 43 HD2 -0.04 0.21 -0.29 -0.04 1.69 1.54 2j6dA15 LYS 43 HD3 -0.05 -0.22 -0.15 -0.04 1.68 1.23 2j6dA15 LYS 43 HE2 -0.04 -0.12 0.02 -0.04 2.99 2.81 2j6dA15 LYS 43 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.93 2j6dA15 GLY 44 H -0.06 0.07 0.11 -0.55 8.43 8.00 2j6dA15 GLY 44 HA2 -0.05 -0.09 0.30 -0.51 4.01 3.66 2j6dA15 GLY 44 HA3 -0.04 -0.02 0.43 -0.51 4.01 3.87 2j6dA15 GLY 45 H -0.04 0.01 0.14 -0.55 8.43 7.99 2j6dA15 GLY 45 HA2 -0.05 0.06 0.49 -0.51 4.01 4.01 2j6dA15 GLY 45 HA3 -0.04 -0.09 0.31 -0.51 4.01 3.68 2j6dA15 ASN 46 HA -0.07 -0.03 0.42 -0.75 4.76 4.33 2j6dA15 ASN 46 HB2 -0.11 0.08 0.11 -0.04 2.88 2.92 2j6dA15 ASN 46 HB3 -0.11 -0.08 -0.01 -0.04 2.79 2.55 2j6dA15 ASN 46 HD21 -0.07 0.37 0.03 -0.04 7.03 7.32 2j6dA15 ASN 46 HD22 -0.02 -0.05 0.02 -0.04 7.74 7.65 2j6dA15 GLY 47 H -0.10 0.12 0.11 -0.55 8.43 8.01 2j6dA15 GLY 47 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 2j6dA15 GLY 47 HA3 0.10 0.25 0.75 -0.51 4.01 4.59 2j6dA15 ASN 48 H -0.17 0.14 -0.41 -0.55 8.53 7.54 2j6dA15 ASN 48 HA -0.31 0.05 0.79 -0.75 4.76 4.54 2j6dA15 ASN 48 HB2 -0.09 -0.02 0.03 -0.04 2.88 2.76 2j6dA15 ASN 48 HB3 -0.27 -0.01 -0.03 -0.04 2.79 2.44 2j6dA15 ASN 48 HD21 0.04 0.47 0.07 -0.04 7.03 7.57 2j6dA15 ASN 48 HD22 0.32 -0.07 0.11 -0.04 7.74 8.06 2j6dA15 ASN 49 H -0.47 0.38 0.08 -0.55 8.53 7.97 2j6dA15 ASN 49 HA 0.34 0.10 0.64 -0.75 4.76 5.08 2j6dA15 ASN 49 HB2 0.32 0.02 -0.32 -0.04 2.88 2.86 2j6dA15 ASN 49 HB3 -0.11 0.09 0.01 -0.04 2.79 2.74 2j6dA15 ASN 49 HD21 -0.43 0.04 -0.08 -0.04 7.03 6.52 2j6dA15 ASN 49 HD22 -0.59 -0.03 -0.12 -0.04 7.74 6.95 2j6dA15 PHE 50 H 0.20 0.96 0.35 -0.55 8.34 9.30 2j6dA15 PHE 50 HA 0.03 0.19 0.92 -0.75 4.62 5.00 2j6dA15 PHE 50 HB2 0.08 0.04 0.03 -0.04 3.15 3.25 2j6dA15 PHE 50 HB3 0.04 -0.14 0.03 -0.04 3.06 2.95 2j6dA15 PHE 50 HD2 0.08 -0.02 -0.00 -0.04 7.28 7.30 2j6dA15 PHE 50 HE2 0.09 0.03 -0.05 -0.04 7.38 7.41 2j6dA15 PHE 50 HZ 0.11 -0.03 -0.07 -0.04 7.32 7.29 2j6dA15 SER 51 H 0.10 0.19 0.11 -0.55 8.46 8.31 2j6dA15 SER 51 HA -0.01 0.18 0.76 -0.75 4.49 4.68 2j6dA15 SER 51 HB2 -0.05 0.03 0.15 -0.04 3.95 4.04 2j6dA15 SER 51 HB3 -0.11 0.05 -0.04 -0.04 3.93 3.79 2j6dA15 ARG 52 H 0.11 0.23 -0.08 -0.55 8.46 8.18 2j6dA15 ARG 52 HA 0.04 0.23 0.76 -0.75 4.34 4.62 2j6dA15 ARG 52 HB2 0.06 -0.04 0.12 -0.04 1.90 1.99 2j6dA15 ARG 52 HB3 0.03 -0.07 0.06 -0.04 1.80 1.78 2j6dA15 ARG 52 HG2 0.02 0.14 0.04 -0.04 1.67 1.82 2j6dA15 ARG 52 HG3 0.03 -0.02 -0.30 -0.04 1.67 1.33 2j6dA15 ARG 52 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2j6dA15 ARG 52 HD3 0.01 0.07 -0.02 -0.04 3.22 3.24 2j6dA15 THR 53 H 0.04 0.28 0.09 -0.55 8.28 8.14 2j6dA15 THR 53 HA 0.05 0.16 0.33 -0.75 4.39 4.17 2j6dA15 THR 53 HB 0.03 -0.01 0.07 -0.04 4.32 4.37 2j6dA15 THR 53 HG23 0.05 0.03 -0.04 -0.04 1.22 1.22 2j6dA15 ASN 54 H 0.03 0.05 -0.19 -0.55 8.53 7.87 2j6dA15 ASN 54 HA 0.01 0.13 0.34 -0.75 4.76 4.48 2j6dA15 ASN 54 HB2 0.01 -0.02 0.01 -0.04 2.88 2.85 2j6dA15 ASN 54 HB3 0.01 0.09 0.02 -0.04 2.79 2.86 2j6dA15 ASN 54 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 2j6dA15 ASN 54 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 2j6dA15 ASP 55 H 0.03 0.16 -0.51 -0.55 8.40 7.53 2j6dA15 ASP 55 HA -0.02 0.10 0.33 -0.75 4.63 4.29 2j6dA15 ASP 55 HB2 0.14 0.01 0.17 -0.04 2.71 2.98 2j6dA15 ASP 55 HB3 0.17 0.07 0.02 -0.04 2.70 2.91 2j6dA15 CYS 56 H -0.04 0.33 -0.11 -0.55 8.50 8.14 2j6dA15 CYS 56 HA -0.93 0.11 0.66 -0.75 4.58 3.66 2j6dA15 CYS 56 HB2 -0.14 0.15 -0.10 -0.04 2.97 2.84 2j6dA15 CYS 56 HB3 0.01 -0.01 -0.05 -0.04 2.97 2.88 2j6dA15 ARG 57 H -0.07 0.41 -0.35 -0.55 8.46 7.89 2j6dA15 ARG 57 HA -0.07 -0.11 0.36 -0.75 4.34 3.76 2j6dA15 ARG 57 HB2 -0.00 0.12 0.07 -0.04 1.90 2.04 2j6dA15 ARG 57 HB3 0.04 -0.03 0.01 -0.04 1.80 1.77 2j6dA15 ARG 57 HG2 0.06 -0.05 -0.01 -0.04 1.67 1.63 2j6dA15 ARG 57 HG3 0.03 0.41 0.05 -0.04 1.67 2.12 2j6dA15 ARG 57 HD2 0.06 -0.04 -0.06 -0.04 3.22 3.14 2j6dA15 ARG 57 HD3 0.15 -0.01 -0.01 -0.04 3.22 3.32 2j6dA15 GLN 58 H -0.10 0.36 -0.29 -0.55 8.47 7.90 2j6dA15 GLN 58 HA -0.06 0.01 0.40 -0.75 4.36 3.95 2j6dA15 GLN 58 HB2 -0.12 0.10 0.19 -0.04 2.15 2.28 2j6dA15 GLN 58 HB3 -0.05 -0.00 -0.05 -0.04 2.02 1.88 2j6dA15 GLN 58 HG2 -0.04 0.36 0.13 -0.04 2.40 2.81 2j6dA15 GLN 58 HG3 -0.02 -0.10 0.01 -0.04 2.39 2.23 2j6dA15 GLN 58 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2j6dA15 GLN 58 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2j6dA15 THR 59 H -0.24 0.29 -0.10 -0.55 8.28 7.69 2j6dA15 THR 59 HA -0.16 -0.04 0.45 -0.75 4.39 3.88 2j6dA15 THR 59 HB -0.52 0.09 0.12 -0.04 4.32 3.97 2j6dA15 THR 59 HG23 -0.69 0.01 0.07 -0.04 1.22 0.56 2j6dA15 CYS 60 H -0.31 0.64 -0.40 -0.55 8.50 7.89 2j6dA15 CYS 60 HA -0.31 0.11 0.67 -0.75 4.58 4.31 2j6dA15 CYS 60 HB2 -0.86 -0.09 0.04 -0.04 2.97 2.02 2j6dA15 CYS 60 HB3 -1.55 0.06 -0.05 -0.04 2.97 1.39 2j6dA15 GLN 61 H -0.10 0.16 0.13 -0.55 8.47 8.11 2j6dA15 GLN 61 HA -0.05 0.52 -0.15 -0.75 4.36 3.92 2j6dA15 GLN 61 HB2 -0.00 -0.09 0.15 -0.04 2.15 2.17 2j6dA15 GLN 61 HB3 -0.42 -0.02 -0.06 -0.04 2.02 1.48 2j6dA15 GLN 61 HG2 -0.09 0.33 -0.42 -0.04 2.40 2.18 2j6dA15 GLN 61 HG3 -0.04 -0.12 -0.22 -0.04 2.39 1.97 2j6dA15 GLN 61 HE21 -0.14 -0.05 -0.05 -0.04 6.97 6.69 2j6dA15 GLN 61 HE22 -0.23 -0.09 -0.02 -0.04 7.69 7.31 2j6dA15 TYR 62 H 0.13 0.08 0.10 -0.55 8.29 8.05 2j6dA15 TYR 62 HA 0.05 0.33 0.85 -0.75 4.56 5.04 2j6dA15 TYR 62 HB2 -0.00 -0.04 0.21 -0.04 3.06 3.19 2j6dA15 TYR 62 HB3 0.01 -0.02 0.04 -0.04 2.98 2.96 2j6dA15 TYR 62 HD2 0.01 0.00 0.00 -0.04 7.15 7.12 2j6dA15 TYR 62 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 2j6dA15 PRO 63 HA 0.04 0.14 0.74 -0.51 4.44 4.84 2j6dA15 PRO 63 HB2 0.04 -0.02 0.16 -0.04 2.28 2.42 2j6dA15 PRO 63 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 2j6dA15 PRO 63 HG2 0.09 0.01 0.10 -0.04 2.03 2.19 2j6dA15 PRO 63 HG3 0.09 0.07 -0.06 -0.04 2.03 2.09 2j6dA15 PRO 63 HD2 0.08 0.02 0.09 -0.04 3.68 3.83 2j6dA15 PRO 63 HD3 0.06 0.65 0.33 -0.04 3.65 4.65 2j6dA15 VAL 64 H 0.06 0.29 -0.01 -0.55 8.24 8.02 2j6dA15 VAL 64 HA 0.05 0.23 0.84 -0.75 4.13 4.49 2j6dA15 VAL 64 HB 0.03 -0.11 0.03 -0.04 2.12 2.04 2j6dA15 VAL 64 HG13 0.10 0.00 -0.17 -0.04 0.97 0.86 2j6dA15 VAL 64 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 2j6dA15 GLY 65 H 0.02 0.13 0.05 -0.55 8.43 8.09 2j6dA15 GLY 65 HA2 0.01 0.10 0.06 -0.51 4.01 3.68 2j6dA15 GLY 65 HA3 0.01 0.16 0.46 -0.51 4.01 4.13