============================================================================= 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 3.588 12.047 -17.578 -99.200 -91.000 TYR 27 0.840 14.098 15.055 -24.621 -99.200 -91.000 TYR 28 0.840 13.405 6.825 -21.523 -99.200 -91.000 PHE 38 1.000 12.586 19.636 -22.589 -99.200 -91.000 TYR 40 0.840 9.816 23.708 -19.818 -99.200 -91.000 PHE 50 1.000 11.045 12.976 -17.247 -99.200 -91.000 TYR 62 0.840 21.564 6.179 -20.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6dA14 ALA 1 HA 0.02 -0.04 0.17 -0.75 4.34 3.74 2j6dA14 ALA 1 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 2j6dA14 ARG 2 H 0.01 0.26 0.08 -0.55 8.46 8.25 2j6dA14 ARG 2 HA -0.00 0.12 0.68 -0.75 4.34 4.38 2j6dA14 ARG 2 HB2 0.01 0.01 -0.35 -0.04 1.90 1.53 2j6dA14 ARG 2 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.71 2j6dA14 ARG 2 HG2 -0.00 0.10 0.04 -0.04 1.67 1.76 2j6dA14 ARG 2 HG3 -0.00 -0.02 0.09 -0.04 1.67 1.70 2j6dA14 ARG 2 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.12 2j6dA14 ARG 2 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2j6dA14 PRO 3 HA -0.02 0.11 0.46 -0.51 4.44 4.48 2j6dA14 PRO 3 HB2 -0.01 0.05 0.02 -0.04 2.28 2.29 2j6dA14 PRO 3 HB3 -0.01 0.04 0.15 -0.04 2.02 2.15 2j6dA14 PRO 3 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 2j6dA14 PRO 3 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 2j6dA14 PRO 3 HD2 -0.01 0.07 0.26 -0.04 3.68 3.96 2j6dA14 PRO 3 HD3 -0.01 0.13 0.13 -0.04 3.65 3.86 2j6dA14 LYS 4 H -0.03 0.22 0.21 -0.55 8.42 8.27 2j6dA14 LYS 4 HA -0.02 0.10 0.71 -0.75 4.32 4.36 2j6dA14 LYS 4 HB2 -0.04 0.28 0.18 -0.04 1.87 2.24 2j6dA14 LYS 4 HB3 -0.03 -0.31 0.18 -0.04 1.79 1.59 2j6dA14 LYS 4 HG2 -0.01 0.29 -0.16 -0.04 1.46 1.54 2j6dA14 LYS 4 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 2j6dA14 LYS 4 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 2j6dA14 LYS 4 HD3 0.00 -0.12 0.03 -0.04 1.68 1.55 2j6dA14 LYS 4 HE2 0.01 -0.09 -0.00 -0.04 2.99 2.86 2j6dA14 LYS 4 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 2j6dA14 ASP 5 H -0.04 0.03 0.05 -0.55 8.40 7.89 2j6dA14 ASP 5 HA -0.03 0.17 0.63 -0.75 4.63 4.65 2j6dA14 ASP 5 HB2 -0.04 0.00 -0.03 -0.04 2.71 2.60 2j6dA14 ASP 5 HB3 -0.03 -0.08 0.19 -0.04 2.70 2.73 2j6dA14 ARG 6 H -0.04 0.11 0.09 -0.55 8.46 8.06 2j6dA14 ARG 6 HA -0.10 0.42 0.78 -0.75 4.34 4.68 2j6dA14 ARG 6 HB2 -0.05 -0.09 0.20 -0.04 1.90 1.92 2j6dA14 ARG 6 HB3 -0.12 0.05 -0.02 -0.04 1.80 1.68 2j6dA14 ARG 6 HG2 -0.03 -0.07 0.03 -0.04 1.67 1.55 2j6dA14 ARG 6 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 2j6dA14 ARG 6 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 2j6dA14 ARG 6 HD3 -0.13 0.04 0.02 -0.04 3.22 3.11 2j6dA14 PRO 7 HA -0.09 0.07 0.58 -0.51 4.44 4.49 2j6dA14 PRO 7 HB2 0.01 -0.02 0.18 -0.04 2.28 2.41 2j6dA14 PRO 7 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 2j6dA14 PRO 7 HG2 -0.06 -0.03 0.14 -0.04 2.03 2.04 2j6dA14 PRO 7 HG3 -0.04 0.11 0.11 -0.04 2.03 2.17 2j6dA14 PRO 7 HD2 -0.16 0.21 0.03 -0.04 3.68 3.72 2j6dA14 PRO 7 HD3 -0.08 0.50 -0.05 -0.04 3.65 3.97 2j6dA14 SER 8 H -0.08 0.64 0.33 -0.55 8.46 8.80 2j6dA14 SER 8 HA -0.04 0.10 0.37 -0.75 4.49 4.16 2j6dA14 SER 8 HB2 -0.42 -0.09 -0.10 -0.04 3.95 3.29 2j6dA14 SER 8 HB3 -0.16 0.06 -0.06 -0.04 3.93 3.72 2j6dA14 TYR 9 H -0.40 0.06 -0.12 -0.55 8.29 7.28 2j6dA14 TYR 9 HA 0.07 0.01 0.48 -0.75 4.56 4.37 2j6dA14 TYR 9 HB2 0.20 0.15 0.17 -0.04 3.06 3.54 2j6dA14 TYR 9 HB3 0.21 -0.00 0.02 -0.04 2.98 3.17 2j6dA14 TYR 9 HD2 0.07 0.02 0.04 -0.04 7.15 7.25 2j6dA14 TYR 9 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.83 2j6dA14 CYS 10 H 0.17 0.78 -0.14 -0.55 8.50 8.77 2j6dA14 CYS 10 HA 0.28 -0.00 0.27 -0.75 4.58 4.37 2j6dA14 CYS 10 HB2 -0.18 -0.10 -0.30 -0.04 2.97 2.35 2j6dA14 CYS 10 HB3 -0.96 0.07 -0.15 -0.04 2.97 1.88 2j6dA14 ASN 11 H 0.14 0.45 -0.52 -0.55 8.53 8.05 2j6dA14 ASN 11 HA 0.40 0.18 -0.29 -0.75 4.76 4.29 2j6dA14 ASN 11 HB2 0.10 0.02 0.00 -0.04 2.88 2.96 2j6dA14 ASN 11 HB3 0.14 -0.06 0.08 -0.04 2.79 2.91 2j6dA14 ASN 11 HD21 0.10 -0.02 -0.01 -0.04 7.03 7.06 2j6dA14 ASN 11 HD22 0.10 -0.02 -0.04 -0.04 7.74 7.74 2j6dA14 LEU 12 H 0.21 0.37 -0.64 -0.55 8.37 7.76 2j6dA14 LEU 12 HA 0.06 0.01 0.55 -0.75 4.35 4.22 2j6dA14 LEU 12 HB2 0.10 0.12 0.13 -0.04 1.64 1.96 2j6dA14 LEU 12 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 2j6dA14 LEU 12 HG 0.17 0.11 -0.05 -0.04 1.64 1.82 2j6dA14 LEU 12 HD13 0.23 -0.04 -0.02 -0.04 0.93 1.06 2j6dA14 LEU 12 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 2j6dA14 PRO 13 HA -0.09 0.10 0.63 -0.51 4.44 4.57 2j6dA14 PRO 13 HB2 -0.10 0.06 0.00 -0.04 2.28 2.20 2j6dA14 PRO 13 HB3 -0.05 -0.02 0.14 -0.04 2.02 2.05 2j6dA14 PRO 13 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.04 2j6dA14 PRO 13 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 2j6dA14 PRO 13 HD2 -0.03 0.03 0.23 -0.04 3.68 3.87 2j6dA14 PRO 13 HD3 0.02 0.16 0.30 -0.04 3.65 4.09 2j6dA14 ALA 14 H -0.62 0.07 0.13 -0.55 8.40 7.43 2j6dA14 ALA 14 HA -0.78 0.14 0.42 -0.75 4.34 3.37 2j6dA14 ALA 14 HB3 -1.14 -0.00 0.01 -0.04 1.41 0.23 2j6dA14 ASP 15 H -0.26 0.32 0.10 -0.55 8.40 8.01 2j6dA14 ASP 15 HA -0.09 -0.01 0.75 -0.75 4.63 4.52 2j6dA14 ASP 15 HB2 -0.08 0.22 0.26 -0.04 2.71 3.07 2j6dA14 ASP 15 HB3 -0.06 -0.02 0.14 -0.04 2.70 2.72 2j6dA14 SER 16 H -0.03 0.12 0.13 -0.55 8.46 8.13 2j6dA14 SER 16 HA 0.02 0.09 0.59 -0.75 4.49 4.44 2j6dA14 SER 16 HB2 -0.01 -0.13 0.06 -0.04 3.95 3.83 2j6dA14 SER 16 HB3 0.07 0.23 0.16 -0.04 3.93 4.35 2j6dA14 GLY 17 H -0.06 0.07 -0.07 -0.55 8.43 7.83 2j6dA14 GLY 17 HA2 -0.10 -0.13 0.60 -0.51 4.01 3.88 2j6dA14 GLY 17 HA3 -0.06 0.08 0.30 -0.51 4.01 3.83 2j6dA14 SER 18 H -0.06 0.08 0.11 -0.55 8.46 8.04 2j6dA14 SER 18 HA -0.03 0.16 0.26 -0.75 4.49 4.12 2j6dA14 SER 18 HB2 -0.02 0.07 0.13 -0.04 3.95 4.08 2j6dA14 SER 18 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 2j6dA14 GLY 19 H -0.06 -0.26 -0.49 -0.55 8.43 7.07 2j6dA14 GLY 19 HA2 -0.03 0.18 0.21 -0.51 4.01 3.86 2j6dA14 GLY 19 HA3 -0.06 -0.02 0.13 -0.51 4.01 3.54 2j6dA14 THR 20 H -0.04 0.40 0.06 -0.55 8.28 8.14 2j6dA14 THR 20 HA -0.02 0.07 0.42 -0.75 4.39 4.11 2j6dA14 THR 20 HB -0.03 -0.17 -0.37 -0.04 4.32 3.70 2j6dA14 THR 20 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.10 2j6dA14 LYS 21 H -0.02 0.53 0.19 -0.55 8.42 8.58 2j6dA14 LYS 21 HA 0.01 0.24 1.02 -0.75 4.32 4.83 2j6dA14 LYS 21 HB2 0.11 -0.01 0.12 -0.04 1.87 2.05 2j6dA14 LYS 21 HB3 0.06 0.00 -0.01 -0.04 1.79 1.80 2j6dA14 LYS 21 HG2 0.03 0.04 -0.06 -0.04 1.46 1.42 2j6dA14 LYS 21 HG3 0.03 -0.04 -0.08 -0.04 1.46 1.33 2j6dA14 LYS 21 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2j6dA14 LYS 21 HD3 0.10 0.01 -0.01 -0.04 1.68 1.74 2j6dA14 LYS 21 HE2 0.04 0.03 -0.04 -0.04 2.99 2.98 2j6dA14 LYS 21 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2j6dA14 PRO 22 HA 0.00 0.19 0.73 -0.51 4.44 4.85 2j6dA14 PRO 22 HB2 -0.00 -0.01 0.10 -0.04 2.28 2.33 2j6dA14 PRO 22 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 2j6dA14 PRO 22 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 2j6dA14 PRO 22 HG3 -0.01 0.01 -0.05 -0.04 2.03 1.94 2j6dA14 PRO 22 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2j6dA14 PRO 22 HD3 0.00 0.45 0.03 -0.04 3.65 4.09 2j6dA14 GLU 23 H 0.03 0.65 0.37 -0.55 8.60 9.11 2j6dA14 GLU 23 HA -0.02 0.15 0.89 -0.75 4.29 4.55 2j6dA14 GLU 23 HB2 -0.02 0.02 -0.07 -0.04 2.09 1.97 2j6dA14 GLU 23 HB3 -0.05 0.01 0.10 -0.04 1.99 2.00 2j6dA14 GLU 23 HG2 0.00 0.03 -0.24 -0.04 2.34 2.09 2j6dA14 GLU 23 HG3 0.06 0.05 -0.48 -0.04 2.34 1.94 2j6dA14 GLN 24 H -0.05 0.14 0.20 -0.55 8.47 8.22 2j6dA14 GLN 24 HA -0.10 0.23 1.11 -0.75 4.36 4.85 2j6dA14 GLN 24 HB2 -0.03 -0.04 0.13 -0.04 2.15 2.17 2j6dA14 GLN 24 HB3 -0.03 0.03 0.05 -0.04 2.02 2.04 2j6dA14 GLN 24 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.36 2j6dA14 GLN 24 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.36 2j6dA14 GLN 24 HE21 -0.02 -0.00 -0.25 -0.04 6.97 6.66 2j6dA14 GLN 24 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 2j6dA14 ARG 25 H -0.29 0.59 0.35 -0.55 8.46 8.56 2j6dA14 ARG 25 HA -0.14 0.21 0.78 -0.75 4.34 4.43 2j6dA14 ARG 25 HB2 -1.38 0.04 -0.11 -0.04 1.90 0.41 2j6dA14 ARG 25 HB3 -0.24 -0.12 0.06 -0.04 1.80 1.45 2j6dA14 ARG 25 HG2 -0.38 -0.05 -0.51 -0.04 1.67 0.68 2j6dA14 ARG 25 HG3 -0.93 0.01 -0.13 -0.04 1.67 0.57 2j6dA14 ARG 25 HD2 -0.27 -0.08 -0.00 -0.04 3.22 2.83 2j6dA14 ARG 25 HD3 -0.21 0.44 0.16 -0.04 3.22 3.57 2j6dA14 ILE 26 H 0.16 0.22 0.11 -0.55 8.25 8.19 2j6dA14 ILE 26 HA 0.28 0.26 0.97 -0.75 4.18 4.94 2j6dA14 ILE 26 HB 0.19 0.17 0.03 -0.04 1.89 2.23 2j6dA14 ILE 26 HG12 0.07 0.02 -0.33 -0.04 1.49 1.21 2j6dA14 ILE 26 HG13 0.05 -0.17 -0.63 -0.04 1.21 0.42 2j6dA14 ILE 26 HG23 0.12 -0.02 -0.34 -0.04 0.93 0.65 2j6dA14 ILE 26 HD13 0.06 0.00 -0.16 -0.04 0.88 0.73 2j6dA14 TYR 27 H 0.15 0.83 0.36 -0.55 8.29 9.09 2j6dA14 TYR 27 HA 0.38 0.05 0.73 -0.75 4.56 4.96 2j6dA14 TYR 27 HB2 -0.16 0.15 -0.07 -0.04 3.06 2.94 2j6dA14 TYR 27 HB3 -0.24 -0.03 -0.27 -0.04 2.98 2.40 2j6dA14 TYR 27 HD2 0.20 0.19 -0.23 -0.04 7.15 7.26 2j6dA14 TYR 27 HE2 0.05 0.06 -0.20 -0.04 6.85 6.72 2j6dA14 TYR 28 H 0.65 0.26 0.19 -0.55 8.29 8.84 2j6dA14 TYR 28 HA -0.06 0.15 1.03 -0.75 4.56 4.94 2j6dA14 TYR 28 HB2 0.02 0.09 0.15 -0.04 3.06 3.27 2j6dA14 TYR 28 HB3 0.23 0.12 0.30 -0.04 2.98 3.59 2j6dA14 TYR 28 HD2 -0.01 0.13 -0.65 -0.04 7.15 6.58 2j6dA14 TYR 28 HE2 -0.04 -0.04 -0.32 -0.04 6.85 6.41 2j6dA14 ASN 29 H -0.46 0.57 0.19 -0.55 8.53 8.28 2j6dA14 ASN 29 HA -0.07 0.12 0.66 -0.75 4.76 4.72 2j6dA14 ASN 29 HB2 -0.41 -0.36 -0.05 -0.04 2.88 2.02 2j6dA14 ASN 29 HB3 -0.19 -0.13 -0.08 -0.04 2.79 2.34 2j6dA14 ASN 29 HD21 -0.10 0.12 -0.03 -0.04 7.03 6.97 2j6dA14 ASN 29 HD22 -0.23 -0.03 -0.07 -0.04 7.74 7.37 2j6dA14 SER 30 HA 0.07 0.17 0.08 -0.75 4.49 4.06 2j6dA14 SER 30 HB2 0.02 -0.31 0.19 -0.04 3.95 3.81 2j6dA14 SER 30 HB3 0.05 0.07 0.04 -0.04 3.93 4.05 2j6dA14 ALA 31 H -0.02 0.15 0.11 -0.55 8.40 8.09 2j6dA14 ALA 31 HA -0.02 0.10 0.52 -0.75 4.34 4.19 2j6dA14 ALA 31 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 2j6dA14 LYS 32 H -0.12 0.08 -0.27 -0.55 8.42 7.56 2j6dA14 LYS 32 HA -0.09 0.06 0.05 -0.75 4.32 3.58 2j6dA14 LYS 32 HB2 -0.20 -0.04 -0.09 -0.04 1.87 1.49 2j6dA14 LYS 32 HB3 -0.13 0.02 -0.01 -0.04 1.79 1.62 2j6dA14 LYS 32 HG2 -0.06 0.02 -0.04 -0.04 1.46 1.34 2j6dA14 LYS 32 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.32 2j6dA14 LYS 32 HD2 -0.08 0.00 -0.03 -0.04 1.69 1.54 2j6dA14 LYS 32 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 2j6dA14 LYS 32 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2j6dA14 LYS 32 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2j6dA14 LYS 33 H -0.35 0.08 -0.68 -0.55 8.42 6.92 2j6dA14 LYS 33 HA -0.92 0.30 0.28 -0.75 4.32 3.23 2j6dA14 LYS 33 HB2 -0.11 0.05 -0.15 -0.04 1.87 1.63 2j6dA14 LYS 33 HB3 0.01 -0.07 0.17 -0.04 1.79 1.87 2j6dA14 LYS 33 HG2 -0.02 0.16 -0.05 -0.04 1.46 1.50 2j6dA14 LYS 33 HG3 -0.06 0.19 -0.24 -0.04 1.46 1.30 2j6dA14 LYS 33 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.59 2j6dA14 LYS 33 HD3 0.11 -0.05 0.02 -0.04 1.68 1.72 2j6dA14 LYS 33 HE2 0.13 0.06 0.02 -0.04 2.99 3.15 2j6dA14 LYS 33 HE3 0.03 0.06 0.04 -0.04 2.99 3.08 2j6dA14 GLN 34 H -0.64 -0.04 -0.07 -0.55 8.47 7.17 2j6dA14 GLN 34 HA -1.13 0.22 0.69 -0.75 4.36 3.39 2j6dA14 GLN 34 HB2 -0.34 -0.08 -0.13 -0.04 2.15 1.56 2j6dA14 GLN 34 HB3 -0.35 -0.14 0.02 -0.04 2.02 1.50 2j6dA14 GLN 34 HG2 -0.57 0.01 -0.09 -0.04 2.40 1.71 2j6dA14 GLN 34 HG3 -0.37 0.31 -0.48 -0.04 2.39 1.82 2j6dA14 GLN 34 HE21 -0.07 0.17 -0.04 -0.04 6.97 6.98 2j6dA14 GLN 34 HE22 -0.04 -0.07 -0.04 -0.04 7.69 7.51 2j6dA14 CYS 35 H -0.22 0.14 -0.04 -0.55 8.50 7.83 2j6dA14 CYS 35 HA -0.08 0.32 0.94 -0.75 4.58 5.01 2j6dA14 CYS 35 HB2 0.07 0.09 -0.05 -0.04 2.97 3.03 2j6dA14 CYS 35 HB3 0.07 -0.09 0.11 -0.04 2.97 3.02 2j6dA14 VAL 36 H -0.27 0.96 0.38 -0.55 8.24 8.76 2j6dA14 VAL 36 HA -0.04 0.22 1.08 -0.75 4.13 4.64 2j6dA14 VAL 36 HB -0.07 -0.02 0.12 -0.04 2.12 2.12 2j6dA14 VAL 36 HG13 -0.15 -0.01 -0.19 -0.04 0.97 0.57 2j6dA14 VAL 36 HG23 -0.46 0.04 -0.17 -0.04 0.95 0.32 2j6dA14 THR 37 H 0.04 0.08 0.21 -0.55 8.28 8.05 2j6dA14 THR 37 HA 0.21 0.30 1.08 -0.75 4.39 5.23 2j6dA14 THR 37 HB 0.06 0.02 0.15 -0.04 4.32 4.51 2j6dA14 THR 37 HG23 0.05 0.00 -0.06 -0.04 1.22 1.17 2j6dA14 PHE 38 H 0.17 0.66 0.35 -0.55 8.34 8.97 2j6dA14 PHE 38 HA 0.17 0.14 0.77 -0.75 4.62 4.94 2j6dA14 PHE 38 HB2 -0.01 -0.04 0.00 -0.04 3.15 3.06 2j6dA14 PHE 38 HB3 0.21 0.08 -0.18 -0.04 3.06 3.13 2j6dA14 PHE 38 HD2 0.20 0.06 -0.41 -0.04 7.28 7.09 2j6dA14 PHE 38 HE2 0.09 -0.03 -0.17 -0.04 7.38 7.22 2j6dA14 PHE 38 HZ 0.24 -0.02 -0.26 -0.04 7.32 7.23 2j6dA14 THR 39 H 0.23 0.16 0.10 -0.55 8.28 8.23 2j6dA14 THR 39 HA -0.03 0.19 0.62 -0.75 4.39 4.41 2j6dA14 THR 39 HB 0.09 -0.03 0.21 -0.04 4.32 4.55 2j6dA14 THR 39 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 2j6dA14 TYR 40 H -0.15 0.57 0.26 -0.55 8.29 8.42 2j6dA14 TYR 40 HA -0.02 0.18 1.07 -0.75 4.56 5.04 2j6dA14 TYR 40 HB2 -1.15 -0.01 -0.15 -0.04 3.06 1.71 2j6dA14 TYR 40 HB3 -0.37 -0.01 0.04 -0.04 2.98 2.61 2j6dA14 TYR 40 HD2 0.18 0.06 -0.15 -0.04 7.15 7.20 2j6dA14 TYR 40 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 2j6dA14 ASN 41 H -0.18 0.25 0.26 -0.55 8.53 8.32 2j6dA14 ASN 41 HA -0.06 0.18 0.77 -0.75 4.76 4.89 2j6dA14 ASN 41 HB2 -0.10 0.30 -0.24 -0.04 2.88 2.80 2j6dA14 ASN 41 HB3 -0.07 -0.27 -0.11 -0.04 2.79 2.29 2j6dA14 ASN 41 HD21 -0.04 0.38 -0.17 -0.04 7.03 7.16 2j6dA14 ASN 41 HD22 -0.01 -0.05 -0.11 -0.04 7.74 7.52 2j6dA14 GLY 42 H -0.55 0.35 0.21 -0.55 8.43 7.90 2j6dA14 GLY 42 HA2 -0.23 0.09 0.30 -0.51 4.01 3.65 2j6dA14 GLY 42 HA3 -1.07 0.07 0.18 -0.51 4.01 2.68 2j6dA14 LYS 43 H -0.20 0.15 -0.04 -0.55 8.42 7.77 2j6dA14 LYS 43 HA -0.08 0.21 0.71 -0.75 4.32 4.41 2j6dA14 LYS 43 HB2 -0.07 -0.35 0.18 -0.04 1.87 1.59 2j6dA14 LYS 43 HB3 -0.05 -0.04 0.14 -0.04 1.79 1.79 2j6dA14 LYS 43 HG2 -0.05 0.17 -0.31 -0.04 1.46 1.22 2j6dA14 LYS 43 HG3 -0.08 -0.11 -0.50 -0.04 1.46 0.74 2j6dA14 LYS 43 HD2 -0.03 0.28 -0.28 -0.04 1.69 1.61 2j6dA14 LYS 43 HD3 -0.04 -0.17 -0.16 -0.04 1.68 1.28 2j6dA14 LYS 43 HE2 -0.03 -0.11 -0.00 -0.04 2.99 2.81 2j6dA14 LYS 43 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.91 2j6dA14 GLY 44 H -0.05 0.09 0.11 -0.55 8.43 8.03 2j6dA14 GLY 44 HA2 -0.05 -0.06 0.32 -0.51 4.01 3.71 2j6dA14 GLY 44 HA3 -0.04 -0.01 0.44 -0.51 4.01 3.89 2j6dA14 GLY 45 H -0.03 0.01 0.16 -0.55 8.43 8.02 2j6dA14 GLY 45 HA2 -0.04 0.08 0.50 -0.51 4.01 4.04 2j6dA14 GLY 45 HA3 -0.03 -0.09 0.31 -0.51 4.01 3.69 2j6dA14 ASN 46 HA -0.03 0.03 0.61 -0.75 4.76 4.61 2j6dA14 ASN 46 HB2 -0.08 0.11 0.11 -0.04 2.88 2.98 2j6dA14 ASN 46 HB3 -0.06 -0.05 0.03 -0.04 2.79 2.66 2j6dA14 ASN 46 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 2j6dA14 ASN 46 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2j6dA14 GLY 47 H -0.04 0.11 0.11 -0.55 8.43 8.07 2j6dA14 GLY 47 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 2j6dA14 GLY 47 HA3 0.11 0.29 0.81 -0.51 4.01 4.71 2j6dA14 ASN 48 H -0.14 0.15 -0.35 -0.55 8.53 7.64 2j6dA14 ASN 48 HA -0.31 0.05 0.79 -0.75 4.76 4.54 2j6dA14 ASN 48 HB2 -0.11 -0.05 0.02 -0.04 2.88 2.70 2j6dA14 ASN 48 HB3 -0.30 0.01 -0.09 -0.04 2.79 2.37 2j6dA14 ASN 48 HD21 0.02 0.29 -0.09 -0.04 7.03 7.21 2j6dA14 ASN 48 HD22 0.27 0.01 0.10 -0.04 7.74 8.07 2j6dA14 ASN 49 H -0.41 0.35 0.15 -0.55 8.53 8.07 2j6dA14 ASN 49 HA 0.28 0.09 0.60 -0.75 4.76 4.98 2j6dA14 ASN 49 HB2 0.31 0.03 -0.34 -0.04 2.88 2.84 2j6dA14 ASN 49 HB3 -0.07 0.10 0.02 -0.04 2.79 2.80 2j6dA14 ASN 49 HD21 -0.37 0.04 -0.06 -0.04 7.03 6.60 2j6dA14 ASN 49 HD22 -0.47 -0.02 -0.09 -0.04 7.74 7.11 2j6dA14 PHE 50 H 0.11 1.01 0.30 -0.55 8.34 9.20 2j6dA14 PHE 50 HA 0.03 0.16 1.09 -0.75 4.62 5.15 2j6dA14 PHE 50 HB2 0.09 0.02 0.06 -0.04 3.15 3.28 2j6dA14 PHE 50 HB3 0.05 -0.09 -0.02 -0.04 3.06 2.95 2j6dA14 PHE 50 HD2 0.09 -0.03 -0.02 -0.04 7.28 7.28 2j6dA14 PHE 50 HE2 0.13 -0.03 0.01 -0.04 7.38 7.44 2j6dA14 PHE 50 HZ 0.13 -0.04 -0.53 -0.04 7.32 6.85 2j6dA14 SER 51 H 0.09 0.20 0.07 -0.55 8.46 8.26 2j6dA14 SER 51 HA -0.04 0.10 0.24 -0.75 4.49 4.04 2j6dA14 SER 51 HB2 -0.07 0.02 0.10 -0.04 3.95 3.96 2j6dA14 SER 51 HB3 -0.12 0.05 -0.01 -0.04 3.93 3.81 2j6dA14 ARG 52 H 0.10 0.10 -0.42 -0.55 8.46 7.68 2j6dA14 ARG 52 HA 0.03 0.23 0.87 -0.75 4.34 4.71 2j6dA14 ARG 52 HB2 0.05 -0.04 0.08 -0.04 1.90 1.95 2j6dA14 ARG 52 HB3 0.02 -0.04 0.05 -0.04 1.80 1.80 2j6dA14 ARG 52 HG2 0.01 0.11 -0.05 -0.04 1.67 1.70 2j6dA14 ARG 52 HG3 0.02 -0.06 -0.32 -0.04 1.67 1.27 2j6dA14 ARG 52 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 2j6dA14 ARG 52 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.17 2j6dA14 THR 53 H 0.03 0.26 0.08 -0.55 8.28 8.11 2j6dA14 THR 53 HA 0.06 0.16 0.32 -0.75 4.39 4.18 2j6dA14 THR 53 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 2j6dA14 THR 53 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 2j6dA14 ASN 54 H 0.02 0.10 -0.17 -0.55 8.53 7.94 2j6dA14 ASN 54 HA 0.01 0.13 0.44 -0.75 4.76 4.58 2j6dA14 ASN 54 HB2 0.01 0.00 0.01 -0.04 2.88 2.86 2j6dA14 ASN 54 HB3 0.00 0.07 0.05 -0.04 2.79 2.88 2j6dA14 ASN 54 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 2j6dA14 ASN 54 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 2j6dA14 ASP 55 H 0.03 0.14 -0.71 -0.55 8.40 7.31 2j6dA14 ASP 55 HA -0.01 0.20 0.56 -0.75 4.63 4.62 2j6dA14 ASP 55 HB2 0.08 -0.02 0.09 -0.04 2.71 2.81 2j6dA14 ASP 55 HB3 0.06 0.05 0.05 -0.04 2.70 2.82 2j6dA14 CYS 56 H 0.01 0.33 -0.12 -0.55 8.50 8.18 2j6dA14 CYS 56 HA -0.59 0.11 0.73 -0.75 4.58 4.08 2j6dA14 CYS 56 HB2 -0.21 0.21 -0.06 -0.04 2.97 2.87 2j6dA14 CYS 56 HB3 0.04 -0.02 -0.01 -0.04 2.97 2.93 2j6dA14 ARG 57 H -0.03 0.24 -0.40 -0.55 8.46 7.71 2j6dA14 ARG 57 HA -0.01 -0.06 0.24 -0.75 4.34 3.76 2j6dA14 ARG 57 HB2 -0.02 0.25 0.03 -0.04 1.90 2.12 2j6dA14 ARG 57 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.70 2j6dA14 ARG 57 HG2 0.02 -0.03 0.01 -0.04 1.67 1.62 2j6dA14 ARG 57 HG3 0.00 0.12 0.22 -0.04 1.67 1.97 2j6dA14 ARG 57 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.04 2j6dA14 ARG 57 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2j6dA14 GLN 58 H -0.06 0.27 -0.43 -0.55 8.47 7.71 2j6dA14 GLN 58 HA -0.04 -0.00 0.27 -0.75 4.36 3.83 2j6dA14 GLN 58 HB2 -0.07 0.01 0.08 -0.04 2.15 2.14 2j6dA14 GLN 58 HB3 -0.03 -0.03 -0.20 -0.04 2.02 1.71 2j6dA14 GLN 58 HG2 -0.02 0.19 0.14 -0.04 2.40 2.66 2j6dA14 GLN 58 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.26 2j6dA14 GLN 58 HE21 -0.02 0.19 -0.00 -0.04 6.97 7.09 2j6dA14 GLN 58 HE22 -0.01 -0.07 -0.08 -0.04 7.69 7.50 2j6dA14 THR 59 H -0.17 0.31 -0.16 -0.55 8.28 7.72 2j6dA14 THR 59 HA -0.15 -0.06 0.44 -0.75 4.39 3.86 2j6dA14 THR 59 HB -0.44 0.12 0.18 -0.04 4.32 4.14 2j6dA14 THR 59 HG23 -0.98 0.01 0.06 -0.04 1.22 0.28 2j6dA14 CYS 60 H -0.24 0.80 -0.29 -0.55 8.50 8.22 2j6dA14 CYS 60 HA -0.14 0.04 0.45 -0.75 4.58 4.18 2j6dA14 CYS 60 HB2 -0.71 -0.08 -0.10 -0.04 2.97 2.04 2j6dA14 CYS 60 HB3 -0.97 0.05 -0.26 -0.04 2.97 1.75 2j6dA14 GLN 61 H 0.07 0.05 0.03 -0.55 8.47 8.06 2j6dA14 GLN 61 HA 0.18 0.37 0.49 -0.75 4.36 4.64 2j6dA14 GLN 61 HB2 0.28 -0.09 0.11 -0.04 2.15 2.41 2j6dA14 GLN 61 HB3 0.23 -0.04 -0.08 -0.04 2.02 2.09 2j6dA14 GLN 61 HG2 0.05 0.03 -0.28 -0.04 2.40 2.16 2j6dA14 GLN 61 HG3 0.04 -0.00 -0.35 -0.04 2.39 2.04 2j6dA14 GLN 61 HE21 0.09 0.02 -0.04 -0.04 6.97 6.99 2j6dA14 GLN 61 HE22 0.08 -0.04 -0.02 -0.04 7.69 7.67 2j6dA14 TYR 62 H 0.27 0.04 0.11 -0.55 8.29 8.16 2j6dA14 TYR 62 HA 0.11 0.65 0.96 -0.75 4.56 5.52 2j6dA14 TYR 62 HB2 0.02 -0.10 0.20 -0.04 3.06 3.14 2j6dA14 TYR 62 HB3 0.02 -0.01 0.04 -0.04 2.98 2.99 2j6dA14 TYR 62 HD2 0.01 -0.06 -0.07 -0.04 7.15 6.99 2j6dA14 TYR 62 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 2j6dA14 PRO 63 HA 0.06 0.14 0.60 -0.51 4.44 4.73 2j6dA14 PRO 63 HB2 0.06 -0.02 0.20 -0.04 2.28 2.47 2j6dA14 PRO 63 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 2j6dA14 PRO 63 HG2 0.10 -0.00 0.09 -0.04 2.03 2.18 2j6dA14 PRO 63 HG3 0.24 0.04 0.05 -0.04 2.03 2.31 2j6dA14 PRO 63 HD2 0.11 0.24 0.21 -0.04 3.68 4.20 2j6dA14 PRO 63 HD3 0.39 0.20 -0.06 -0.04 3.65 4.14 2j6dA14 VAL 64 H 0.09 0.52 -0.19 -0.55 8.24 8.11 2j6dA14 VAL 64 HA 0.05 0.18 0.85 -0.75 4.13 4.46 2j6dA14 VAL 64 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 2j6dA14 VAL 64 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.91 2j6dA14 VAL 64 HG23 0.05 0.03 -0.07 -0.04 0.95 0.91 2j6dA14 GLY 65 H 0.02 0.26 0.04 -0.55 8.43 8.21 2j6dA14 GLY 65 HA2 0.01 0.08 0.09 -0.51 4.01 3.68 2j6dA14 GLY 65 HA3 0.01 0.21 0.56 -0.51 4.01 4.28