============================================================================= 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 2.794 10.090 -17.939 -99.200 -91.000 TYR 27 0.840 13.709 15.044 -25.106 -99.200 -91.000 TYR 28 0.840 13.391 7.074 -21.765 -99.200 -91.000 PHE 38 1.000 11.914 19.766 -23.279 -99.200 -91.000 TYR 40 0.840 8.815 23.648 -20.818 -99.200 -91.000 PHE 50 1.000 10.425 13.258 -17.185 -99.200 -91.000 TYR 62 0.840 21.646 7.627 -19.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6dA1 ALA 1 HA 0.00 -0.09 0.21 -0.75 4.34 3.70 2j6dA1 ALA 1 HB3 0.00 -0.02 0.01 -0.04 1.41 1.37 2j6dA1 ARG 2 H 0.00 0.12 0.04 -0.55 8.46 8.07 2j6dA1 ARG 2 HA 0.01 0.25 0.99 -0.75 4.34 4.83 2j6dA1 ARG 2 HB2 0.00 -0.07 0.08 -0.04 1.90 1.87 2j6dA1 ARG 2 HB3 0.00 0.06 0.01 -0.04 1.80 1.83 2j6dA1 ARG 2 HG2 0.01 0.06 -0.02 -0.04 1.67 1.67 2j6dA1 ARG 2 HG3 0.00 -0.00 -0.50 -0.04 1.67 1.13 2j6dA1 ARG 2 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 2j6dA1 ARG 2 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2j6dA1 PRO 3 HA -0.00 0.11 0.61 -0.51 4.44 4.65 2j6dA1 PRO 3 HB2 -0.00 0.03 -0.10 -0.04 2.28 2.17 2j6dA1 PRO 3 HB3 -0.00 -0.01 -0.02 -0.04 2.02 1.94 2j6dA1 PRO 3 HG2 0.01 0.03 0.03 -0.04 2.03 2.05 2j6dA1 PRO 3 HG3 0.00 0.02 -0.01 -0.04 2.03 2.00 2j6dA1 PRO 3 HD2 0.01 0.11 0.23 -0.04 3.68 3.98 2j6dA1 PRO 3 HD3 0.01 0.23 0.19 -0.04 3.65 4.03 2j6dA1 LYS 4 H -0.01 0.13 -0.02 -0.55 8.42 7.97 2j6dA1 LYS 4 HA -0.01 0.18 0.80 -0.75 4.32 4.53 2j6dA1 LYS 4 HB2 -0.02 -0.11 0.10 -0.04 1.87 1.80 2j6dA1 LYS 4 HB3 -0.03 0.13 0.08 -0.04 1.79 1.94 2j6dA1 LYS 4 HG2 -0.00 0.09 0.03 -0.04 1.46 1.54 2j6dA1 LYS 4 HG3 -0.01 -0.10 -0.32 -0.04 1.46 0.99 2j6dA1 LYS 4 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.58 2j6dA1 LYS 4 HD3 -0.03 0.09 0.03 -0.04 1.68 1.72 2j6dA1 LYS 4 HE2 -0.01 -0.08 -0.07 -0.04 2.99 2.79 2j6dA1 LYS 4 HE3 -0.02 0.08 -0.07 -0.04 2.99 2.94 2j6dA1 ASP 5 HA -0.03 0.09 0.67 -0.75 4.63 4.61 2j6dA1 ASP 5 HB2 -0.08 0.12 0.03 -0.04 2.71 2.74 2j6dA1 ASP 5 HB3 -0.05 -0.07 0.17 -0.04 2.70 2.70 2j6dA1 ARG 6 H -0.05 -0.01 0.11 -0.55 8.46 7.96 2j6dA1 ARG 6 HA -0.05 0.12 0.46 -0.75 4.34 4.11 2j6dA1 ARG 6 HB2 -0.06 -0.06 0.05 -0.04 1.90 1.78 2j6dA1 ARG 6 HB3 -0.04 0.01 0.06 -0.04 1.80 1.78 2j6dA1 ARG 6 HG2 -0.02 -0.01 0.05 -0.04 1.67 1.64 2j6dA1 ARG 6 HG3 -0.03 0.06 0.08 -0.04 1.67 1.74 2j6dA1 ARG 6 HD2 -0.02 0.00 0.05 -0.04 3.22 3.21 2j6dA1 ARG 6 HD3 -0.03 -0.04 0.14 -0.04 3.22 3.25 2j6dA1 PRO 7 HA -0.16 0.13 0.37 -0.51 4.44 4.28 2j6dA1 PRO 7 HB2 -0.08 -0.14 0.06 -0.04 2.28 2.08 2j6dA1 PRO 7 HB3 -0.33 0.06 -0.00 -0.04 2.02 1.71 2j6dA1 PRO 7 HG2 -0.06 0.04 0.07 -0.04 2.03 2.03 2j6dA1 PRO 7 HG3 -0.20 0.13 0.07 -0.04 2.03 1.99 2j6dA1 PRO 7 HD2 -0.06 0.01 0.24 -0.04 3.68 3.83 2j6dA1 PRO 7 HD3 -0.09 0.25 0.17 -0.04 3.65 3.94 2j6dA1 SER 8 H -0.07 0.11 -0.25 -0.55 8.46 7.70 2j6dA1 SER 8 HA -0.08 0.01 0.30 -0.75 4.49 3.96 2j6dA1 SER 8 HB2 -0.56 0.13 0.16 -0.04 3.95 3.65 2j6dA1 SER 8 HB3 -0.40 -0.07 0.05 -0.04 3.93 3.48 2j6dA1 TYR 9 H -0.04 0.65 0.51 -0.55 8.29 8.86 2j6dA1 TYR 9 HA 0.07 0.03 0.29 -0.75 4.56 4.19 2j6dA1 TYR 9 HB2 0.14 0.11 0.17 -0.04 3.06 3.44 2j6dA1 TYR 9 HB3 0.18 -0.01 0.05 -0.04 2.98 3.15 2j6dA1 TYR 9 HD2 0.05 0.03 0.01 -0.04 7.15 7.20 2j6dA1 TYR 9 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 2j6dA1 CYS 10 H 0.08 0.32 -0.44 -0.55 8.50 7.92 2j6dA1 CYS 10 HA 0.23 0.06 0.41 -0.75 4.58 4.53 2j6dA1 CYS 10 HB2 -0.30 -0.14 -0.14 -0.04 2.97 2.35 2j6dA1 CYS 10 HB3 -1.10 0.11 -0.07 -0.04 2.97 1.87 2j6dA1 ASN 11 H 0.12 0.31 -0.63 -0.55 8.53 7.79 2j6dA1 ASN 11 HA 0.37 0.20 -0.12 -0.75 4.76 4.46 2j6dA1 ASN 11 HB2 0.09 0.04 -0.01 -0.04 2.88 2.96 2j6dA1 ASN 11 HB3 0.12 -0.06 0.07 -0.04 2.79 2.89 2j6dA1 ASN 11 HD21 0.09 -0.04 -0.01 -0.04 7.03 7.02 2j6dA1 ASN 11 HD22 0.13 0.02 -0.01 -0.04 7.74 7.83 2j6dA1 LEU 12 H 0.20 0.21 -1.01 -0.55 8.37 7.23 2j6dA1 LEU 12 HA 0.05 -0.02 0.34 -0.75 4.35 3.96 2j6dA1 LEU 12 HB2 0.10 0.15 0.10 -0.04 1.64 1.95 2j6dA1 LEU 12 HB3 0.01 -0.04 0.07 -0.04 1.64 1.65 2j6dA1 LEU 12 HG 0.22 0.06 -0.02 -0.04 1.64 1.85 2j6dA1 LEU 12 HD13 0.23 -0.03 -0.00 -0.04 0.93 1.08 2j6dA1 LEU 12 HD23 0.08 -0.03 -0.07 -0.04 0.89 0.83 2j6dA1 PRO 13 HA -0.24 0.12 0.37 -0.51 4.44 4.18 2j6dA1 PRO 13 HB2 -0.16 -0.01 -0.08 -0.04 2.28 1.99 2j6dA1 PRO 13 HB3 -0.13 -0.01 0.09 -0.04 2.02 1.93 2j6dA1 PRO 13 HG2 -0.06 -0.04 0.09 -0.04 2.03 1.97 2j6dA1 PRO 13 HG3 -0.05 0.04 0.10 -0.04 2.03 2.08 2j6dA1 PRO 13 HD2 -0.07 -0.00 0.19 -0.04 3.68 3.76 2j6dA1 PRO 13 HD3 -0.01 0.06 0.25 -0.04 3.65 3.90 2j6dA1 ALA 14 HA -1.39 0.22 0.57 -0.75 4.34 2.98 2j6dA1 ALA 14 HB3 -1.02 -0.02 0.07 -0.04 1.41 0.40 2j6dA1 ASP 15 H -0.30 0.30 0.01 -0.55 8.40 7.86 2j6dA1 ASP 15 HA -0.09 0.00 0.83 -0.75 4.63 4.62 2j6dA1 ASP 15 HB2 -0.11 0.26 0.18 -0.04 2.71 3.00 2j6dA1 ASP 15 HB3 -0.08 -0.05 0.10 -0.04 2.70 2.63 2j6dA1 SER 16 H -0.02 0.12 0.14 -0.55 8.46 8.15 2j6dA1 SER 16 HA -0.01 0.02 0.58 -0.75 4.49 4.33 2j6dA1 SER 16 HB2 0.01 -0.16 0.02 -0.04 3.95 3.78 2j6dA1 SER 16 HB3 0.09 0.30 0.13 -0.04 3.93 4.41 2j6dA1 GLY 17 H -0.05 0.06 -0.03 -0.55 8.43 7.85 2j6dA1 GLY 17 HA2 -0.09 -0.11 0.70 -0.51 4.01 4.00 2j6dA1 GLY 17 HA3 -0.06 0.09 0.29 -0.51 4.01 3.82 2j6dA1 SER 18 H -0.05 0.08 0.13 -0.55 8.46 8.07 2j6dA1 SER 18 HA -0.02 0.18 0.42 -0.75 4.49 4.31 2j6dA1 SER 18 HB2 -0.02 0.06 0.14 -0.04 3.95 4.09 2j6dA1 SER 18 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.89 2j6dA1 GLY 19 H -0.05 -0.25 -0.43 -0.55 8.43 7.16 2j6dA1 GLY 19 HA2 -0.02 0.16 0.15 -0.51 4.01 3.79 2j6dA1 GLY 19 HA3 -0.03 -0.02 0.09 -0.51 4.01 3.54 2j6dA1 THR 20 H -0.01 0.41 0.05 -0.55 8.28 8.19 2j6dA1 THR 20 HA -0.00 0.08 0.55 -0.75 4.39 4.27 2j6dA1 THR 20 HB -0.01 -0.18 -0.54 -0.04 4.32 3.55 2j6dA1 THR 20 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.13 2j6dA1 LYS 21 H 0.03 0.45 0.19 -0.55 8.42 8.54 2j6dA1 LYS 21 HA 0.02 0.27 1.05 -0.75 4.32 4.90 2j6dA1 LYS 21 HB2 0.07 -0.01 0.13 -0.04 1.87 2.01 2j6dA1 LYS 21 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 2j6dA1 LYS 21 HG2 0.03 -0.07 -0.26 -0.04 1.46 1.11 2j6dA1 LYS 21 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.38 2j6dA1 LYS 21 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 2j6dA1 LYS 21 HD3 0.01 0.30 0.17 -0.04 1.68 2.12 2j6dA1 LYS 21 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2j6dA1 LYS 21 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 2j6dA1 PRO 22 HA 0.03 0.25 0.70 -0.51 4.44 4.91 2j6dA1 PRO 22 HB2 0.01 -0.01 0.04 -0.04 2.28 2.27 2j6dA1 PRO 22 HB3 0.01 -0.02 0.00 -0.04 2.02 1.97 2j6dA1 PRO 22 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2j6dA1 PRO 22 HG3 0.00 0.00 -0.06 -0.04 2.03 1.93 2j6dA1 PRO 22 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 2j6dA1 PRO 22 HD3 0.01 0.34 -0.05 -0.04 3.65 3.91 2j6dA1 GLU 23 H 0.02 0.64 0.41 -0.55 8.60 9.12 2j6dA1 GLU 23 HA -0.02 0.11 0.86 -0.75 4.29 4.49 2j6dA1 GLU 23 HB2 -0.06 0.04 -0.06 -0.04 2.09 1.97 2j6dA1 GLU 23 HB3 -0.07 0.07 0.12 -0.04 1.99 2.08 2j6dA1 GLU 23 HG2 -0.02 -0.02 -0.11 -0.04 2.34 2.15 2j6dA1 GLU 23 HG3 0.01 0.01 -0.57 -0.04 2.34 1.75 2j6dA1 GLN 24 H -0.05 0.12 0.21 -0.55 8.47 8.20 2j6dA1 GLN 24 HA -0.09 0.23 1.03 -0.75 4.36 4.77 2j6dA1 GLN 24 HB2 -0.04 -0.04 0.14 -0.04 2.15 2.17 2j6dA1 GLN 24 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2j6dA1 GLN 24 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.37 2j6dA1 GLN 24 HG3 -0.01 0.03 0.00 -0.04 2.39 2.37 2j6dA1 GLN 24 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.95 2j6dA1 GLN 24 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 2j6dA1 ARG 25 H -0.28 0.62 0.41 -0.55 8.46 8.66 2j6dA1 ARG 25 HA -0.15 0.14 0.63 -0.75 4.34 4.21 2j6dA1 ARG 25 HB2 -1.35 0.05 -0.11 -0.04 1.90 0.44 2j6dA1 ARG 25 HB3 -0.27 -0.09 0.11 -0.04 1.80 1.51 2j6dA1 ARG 25 HG2 -0.36 -0.06 -0.56 -0.04 1.67 0.65 2j6dA1 ARG 25 HG3 -0.85 0.01 -0.12 -0.04 1.67 0.67 2j6dA1 ARG 25 HD2 -0.29 -0.08 0.01 -0.04 3.22 2.81 2j6dA1 ARG 25 HD3 -0.22 0.35 0.22 -0.04 3.22 3.53 2j6dA1 ILE 26 H 0.16 0.28 0.21 -0.55 8.25 8.35 2j6dA1 ILE 26 HA 0.23 0.23 1.02 -0.75 4.18 4.91 2j6dA1 ILE 26 HB 0.17 0.19 0.01 -0.04 1.89 2.22 2j6dA1 ILE 26 HG12 0.05 0.01 -0.33 -0.04 1.49 1.17 2j6dA1 ILE 26 HG13 0.03 -0.17 -0.62 -0.04 1.21 0.41 2j6dA1 ILE 26 HG23 0.07 -0.02 -0.34 -0.04 0.93 0.60 2j6dA1 ILE 26 HD13 0.04 -0.02 -0.26 -0.04 0.88 0.59 2j6dA1 TYR 27 H 0.08 0.76 0.37 -0.55 8.29 8.94 2j6dA1 TYR 27 HA 0.45 0.05 0.68 -0.75 4.56 4.99 2j6dA1 TYR 27 HB2 -0.04 0.21 -0.07 -0.04 3.06 3.12 2j6dA1 TYR 27 HB3 -0.13 -0.02 -0.28 -0.04 2.98 2.51 2j6dA1 TYR 27 HD2 0.20 0.15 -0.30 -0.04 7.15 7.16 2j6dA1 TYR 27 HE2 0.07 -0.00 -0.20 -0.04 6.85 6.67 2j6dA1 TYR 28 H 0.55 0.36 0.21 -0.55 8.29 8.85 2j6dA1 TYR 28 HA -0.09 0.06 1.03 -0.75 4.56 4.81 2j6dA1 TYR 28 HB2 -0.04 0.07 0.15 -0.04 3.06 3.20 2j6dA1 TYR 28 HB3 0.16 0.19 0.27 -0.04 2.98 3.56 2j6dA1 TYR 28 HD2 -0.04 0.04 -0.64 -0.04 7.15 6.47 2j6dA1 TYR 28 HE2 -0.03 -0.04 -0.29 -0.04 6.85 6.45 2j6dA1 ASN 29 H -0.46 0.56 0.18 -0.55 8.53 8.26 2j6dA1 ASN 29 HA -0.00 0.13 0.56 -0.75 4.76 4.69 2j6dA1 ASN 29 HB2 -0.35 -0.41 -0.01 -0.04 2.88 2.07 2j6dA1 ASN 29 HB3 -0.14 -0.12 -0.06 -0.04 2.79 2.43 2j6dA1 ASN 29 HD21 -0.03 -0.00 -0.02 -0.04 7.03 6.94 2j6dA1 ASN 29 HD22 -0.14 -0.02 -0.06 -0.04 7.74 7.48 2j6dA1 SER 30 HA 0.08 0.15 0.08 -0.75 4.49 4.05 2j6dA1 SER 30 HB2 0.03 -0.28 0.21 -0.04 3.95 3.87 2j6dA1 SER 30 HB3 0.05 0.04 0.05 -0.04 3.93 4.03 2j6dA1 ALA 31 H -0.00 0.16 0.12 -0.55 8.40 8.13 2j6dA1 ALA 31 HA -0.00 0.10 0.54 -0.75 4.34 4.22 2j6dA1 ALA 31 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 2j6dA1 LYS 32 H -0.07 0.10 -0.27 -0.55 8.42 7.63 2j6dA1 LYS 32 HA -0.03 0.05 0.03 -0.75 4.32 3.62 2j6dA1 LYS 32 HB2 -0.11 -0.03 -0.06 -0.04 1.87 1.62 2j6dA1 LYS 32 HB3 -0.04 0.01 -0.00 -0.04 1.79 1.72 2j6dA1 LYS 32 HG2 -0.02 0.00 -0.04 -0.04 1.46 1.37 2j6dA1 LYS 32 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 2j6dA1 LYS 32 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.59 2j6dA1 LYS 32 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 2j6dA1 LYS 32 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2j6dA1 LYS 32 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2j6dA1 LYS 33 H -0.23 0.06 -0.75 -0.55 8.42 6.95 2j6dA1 LYS 33 HA -0.71 0.33 0.29 -0.75 4.32 3.47 2j6dA1 LYS 33 HB2 0.01 0.01 0.02 -0.04 1.87 1.88 2j6dA1 LYS 33 HB3 0.11 -0.02 0.21 -0.04 1.79 2.05 2j6dA1 LYS 33 HG2 0.01 0.18 -0.03 -0.04 1.46 1.58 2j6dA1 LYS 33 HG3 0.01 0.11 -0.16 -0.04 1.46 1.38 2j6dA1 LYS 33 HD2 0.07 -0.06 0.04 -0.04 1.69 1.70 2j6dA1 LYS 33 HD3 0.18 -0.03 0.07 -0.04 1.68 1.86 2j6dA1 LYS 33 HE2 0.18 0.07 0.04 -0.04 2.99 3.24 2j6dA1 LYS 33 HE3 0.07 0.02 0.05 -0.04 2.99 3.08 2j6dA1 GLN 34 H -0.48 -0.01 -0.09 -0.55 8.47 7.35 2j6dA1 GLN 34 HA -0.57 0.20 0.62 -0.75 4.36 3.86 2j6dA1 GLN 34 HB2 -0.19 -0.07 -0.14 -0.04 2.15 1.72 2j6dA1 GLN 34 HB3 -0.15 -0.13 0.02 -0.04 2.02 1.72 2j6dA1 GLN 34 HG2 0.25 0.03 -0.13 -0.04 2.40 2.51 2j6dA1 GLN 34 HG3 -0.02 0.19 -0.48 -0.04 2.39 2.05 2j6dA1 GLN 34 HE21 0.11 0.04 -0.05 -0.04 6.97 7.04 2j6dA1 GLN 34 HE22 0.05 -0.05 -0.04 -0.04 7.69 7.61 2j6dA1 CYS 35 H -0.37 0.15 -0.03 -0.55 8.50 7.71 2j6dA1 CYS 35 HA -0.20 0.31 0.99 -0.75 4.58 4.92 2j6dA1 CYS 35 HB2 -0.17 0.10 -0.05 -0.04 2.97 2.81 2j6dA1 CYS 35 HB3 -0.20 -0.11 0.10 -0.04 2.97 2.72 2j6dA1 VAL 36 H -0.38 0.91 0.38 -0.55 8.24 8.60 2j6dA1 VAL 36 HA -0.09 0.20 1.19 -0.75 4.13 4.68 2j6dA1 VAL 36 HB -0.07 -0.04 0.17 -0.04 2.12 2.14 2j6dA1 VAL 36 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.65 2j6dA1 VAL 36 HG23 -0.41 0.05 -0.15 -0.04 0.95 0.40 2j6dA1 THR 37 H 0.00 0.06 0.21 -0.55 8.28 8.01 2j6dA1 THR 37 HA 0.16 0.31 1.13 -0.75 4.39 5.22 2j6dA1 THR 37 HB 0.05 0.02 0.20 -0.04 4.32 4.54 2j6dA1 THR 37 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.15 2j6dA1 PHE 38 H 0.16 0.69 0.38 -0.55 8.34 9.02 2j6dA1 PHE 38 HA 0.19 0.13 0.67 -0.75 4.62 4.85 2j6dA1 PHE 38 HB2 0.08 -0.02 0.03 -0.04 3.15 3.19 2j6dA1 PHE 38 HB3 0.42 0.11 -0.11 -0.04 3.06 3.44 2j6dA1 PHE 38 HD2 0.26 0.06 -0.41 -0.04 7.28 7.15 2j6dA1 PHE 38 HE2 0.13 0.00 -0.19 -0.04 7.38 7.28 2j6dA1 PHE 38 HZ 0.42 -0.01 -0.25 -0.04 7.32 7.43 2j6dA1 THR 39 H 0.27 0.17 0.10 -0.55 8.28 8.26 2j6dA1 THR 39 HA -0.02 0.19 0.66 -0.75 4.39 4.46 2j6dA1 THR 39 HB 0.11 -0.02 0.19 -0.04 4.32 4.56 2j6dA1 THR 39 HG23 0.03 -0.00 -0.14 -0.04 1.22 1.07 2j6dA1 TYR 40 H -0.11 0.72 0.29 -0.55 8.29 8.64 2j6dA1 TYR 40 HA 0.03 0.18 1.04 -0.75 4.56 5.06 2j6dA1 TYR 40 HB2 -1.03 0.01 -0.19 -0.04 3.06 1.81 2j6dA1 TYR 40 HB3 -0.32 -0.01 0.03 -0.04 2.98 2.64 2j6dA1 TYR 40 HD2 0.27 0.07 -0.22 -0.04 7.15 7.23 2j6dA1 TYR 40 HE2 0.05 0.02 -0.09 -0.04 6.85 6.79 2j6dA1 ASN 41 H -0.12 0.24 0.28 -0.55 8.53 8.38 2j6dA1 ASN 41 HA 0.01 0.15 0.76 -0.75 4.76 4.92 2j6dA1 ASN 41 HB2 -0.07 0.32 -0.21 -0.04 2.88 2.88 2j6dA1 ASN 41 HB3 -0.03 -0.26 -0.10 -0.04 2.79 2.35 2j6dA1 ASN 41 HD21 0.00 -0.03 -0.13 -0.04 7.03 6.83 2j6dA1 ASN 41 HD22 -0.02 0.26 -0.22 -0.04 7.74 7.72 2j6dA1 GLY 42 H -0.45 0.34 0.22 -0.55 8.43 8.00 2j6dA1 GLY 42 HA2 -0.04 0.09 0.43 -0.51 4.01 3.97 2j6dA1 GLY 42 HA3 -0.62 0.09 0.19 -0.51 4.01 3.16 2j6dA1 LYS 43 H -0.18 0.21 -0.01 -0.55 8.42 7.88 2j6dA1 LYS 43 HA -0.07 0.20 0.71 -0.75 4.32 4.41 2j6dA1 LYS 43 HB2 -0.06 -0.36 0.20 -0.04 1.87 1.61 2j6dA1 LYS 43 HB3 -0.04 -0.05 0.14 -0.04 1.79 1.80 2j6dA1 LYS 43 HG2 -0.03 0.19 -0.33 -0.04 1.46 1.25 2j6dA1 LYS 43 HG3 -0.05 -0.12 -0.50 -0.04 1.46 0.75 2j6dA1 LYS 43 HD2 -0.02 0.28 -0.32 -0.04 1.69 1.59 2j6dA1 LYS 43 HD3 -0.03 -0.16 -0.14 -0.04 1.68 1.32 2j6dA1 LYS 43 HE2 -0.02 -0.09 -0.01 -0.04 2.99 2.83 2j6dA1 LYS 43 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 2j6dA1 GLY 44 H -0.05 0.08 0.12 -0.55 8.43 8.03 2j6dA1 GLY 44 HA2 -0.05 -0.07 0.31 -0.51 4.01 3.70 2j6dA1 GLY 44 HA3 -0.04 -0.01 0.45 -0.51 4.01 3.90 2j6dA1 GLY 45 H -0.04 -0.00 0.17 -0.55 8.43 8.01 2j6dA1 GLY 45 HA2 -0.06 0.08 0.54 -0.51 4.01 4.06 2j6dA1 GLY 45 HA3 -0.04 -0.10 0.30 -0.51 4.01 3.66 2j6dA1 ASN 46 HA -0.05 -0.03 0.47 -0.75 4.76 4.39 2j6dA1 ASN 46 HB2 -0.12 0.12 0.05 -0.04 2.88 2.89 2j6dA1 ASN 46 HB3 -0.08 -0.03 0.13 -0.04 2.79 2.77 2j6dA1 ASN 46 HD21 -0.08 0.03 0.04 -0.04 7.03 6.97 2j6dA1 ASN 46 HD22 -0.05 -0.01 0.05 -0.04 7.74 7.68 2j6dA1 GLY 47 H -0.04 0.08 0.13 -0.55 8.43 8.05 2j6dA1 GLY 47 HA2 0.06 -0.02 0.36 -0.51 4.01 3.89 2j6dA1 GLY 47 HA3 0.10 0.29 0.84 -0.51 4.01 4.73 2j6dA1 ASN 48 H -0.11 0.22 -0.16 -0.55 8.53 7.94 2j6dA1 ASN 48 HA -0.20 0.00 0.73 -0.75 4.76 4.54 2j6dA1 ASN 48 HB2 -0.08 -0.13 -0.01 -0.04 2.88 2.62 2j6dA1 ASN 48 HB3 -0.22 0.21 -0.22 -0.04 2.79 2.52 2j6dA1 ASN 48 HD21 0.08 0.57 -0.12 -0.04 7.03 7.52 2j6dA1 ASN 48 HD22 0.34 -0.01 0.09 -0.04 7.74 8.12 2j6dA1 ASN 49 H -0.34 0.28 0.22 -0.55 8.53 8.15 2j6dA1 ASN 49 HA 0.33 0.11 0.66 -0.75 4.76 5.11 2j6dA1 ASN 49 HB2 0.24 0.03 -0.30 -0.04 2.88 2.81 2j6dA1 ASN 49 HB3 -0.05 0.07 0.08 -0.04 2.79 2.84 2j6dA1 ASN 49 HD21 -0.12 0.02 -0.19 -0.04 7.03 6.70 2j6dA1 ASN 49 HD22 -0.16 -0.08 -0.18 -0.04 7.74 7.28 2j6dA1 PHE 50 H 0.19 1.06 0.39 -0.55 8.34 9.43 2j6dA1 PHE 50 HA 0.04 0.14 0.77 -0.75 4.62 4.82 2j6dA1 PHE 50 HB2 0.07 -0.00 -0.03 -0.04 3.15 3.15 2j6dA1 PHE 50 HB3 0.04 -0.13 -0.00 -0.04 3.06 2.92 2j6dA1 PHE 50 HD2 0.08 -0.04 -0.03 -0.04 7.28 7.25 2j6dA1 PHE 50 HE2 0.09 0.04 0.01 -0.04 7.38 7.48 2j6dA1 PHE 50 HZ 0.10 -0.04 -0.34 -0.04 7.32 7.00 2j6dA1 SER 51 H 0.09 0.19 0.08 -0.55 8.46 8.27 2j6dA1 SER 51 HA -0.01 0.16 0.66 -0.75 4.49 4.55 2j6dA1 SER 51 HB2 -0.05 0.01 0.15 -0.04 3.95 4.03 2j6dA1 SER 51 HB3 -0.09 0.06 -0.00 -0.04 3.93 3.85 2j6dA1 ARG 52 H 0.11 0.26 -0.16 -0.55 8.46 8.11 2j6dA1 ARG 52 HA 0.03 0.23 0.91 -0.75 4.34 4.75 2j6dA1 ARG 52 HB2 0.05 -0.04 0.12 -0.04 1.90 1.99 2j6dA1 ARG 52 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 2j6dA1 ARG 52 HG2 0.03 -0.04 -0.32 -0.04 1.67 1.30 2j6dA1 ARG 52 HG3 0.02 0.05 -0.04 -0.04 1.67 1.66 2j6dA1 ARG 52 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 2j6dA1 ARG 52 HD3 0.01 0.26 0.05 -0.04 3.22 3.50 2j6dA1 THR 53 H 0.03 0.28 0.07 -0.55 8.28 8.11 2j6dA1 THR 53 HA 0.03 0.18 0.38 -0.75 4.39 4.22 2j6dA1 THR 53 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 2j6dA1 THR 53 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 2j6dA1 ASN 54 H 0.01 0.09 -0.17 -0.55 8.53 7.91 2j6dA1 ASN 54 HA -0.00 0.14 0.36 -0.75 4.76 4.50 2j6dA1 ASN 54 HB2 0.01 -0.01 0.01 -0.04 2.88 2.84 2j6dA1 ASN 54 HB3 0.00 0.08 0.02 -0.04 2.79 2.85 2j6dA1 ASN 54 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 2j6dA1 ASN 54 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 2j6dA1 ASP 55 H 0.02 0.11 -0.54 -0.55 8.40 7.44 2j6dA1 ASP 55 HA -0.02 0.13 0.55 -0.75 4.63 4.54 2j6dA1 ASP 55 HB2 0.11 -0.01 0.12 -0.04 2.71 2.88 2j6dA1 ASP 55 HB3 0.11 0.08 0.04 -0.04 2.70 2.88 2j6dA1 CYS 56 H -0.05 0.30 -0.18 -0.55 8.50 8.02 2j6dA1 CYS 56 HA -0.68 0.15 0.85 -0.75 4.58 4.14 2j6dA1 CYS 56 HB2 -0.23 0.24 -0.07 -0.04 2.97 2.87 2j6dA1 CYS 56 HB3 -0.23 -0.01 -0.02 -0.04 2.97 2.66 2j6dA1 ARG 57 H -0.07 0.44 -0.27 -0.55 8.46 8.01 2j6dA1 ARG 57 HA -0.05 -0.09 0.26 -0.75 4.34 3.70 2j6dA1 ARG 57 HB2 -0.03 0.20 0.05 -0.04 1.90 2.09 2j6dA1 ARG 57 HB3 -0.01 -0.02 -0.05 -0.04 1.80 1.68 2j6dA1 ARG 57 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 2j6dA1 ARG 57 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.63 2j6dA1 ARG 57 HD2 0.03 -0.06 -0.10 -0.04 3.22 3.05 2j6dA1 ARG 57 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2j6dA1 GLN 58 H -0.08 0.31 -0.43 -0.55 8.47 7.72 2j6dA1 GLN 58 HA -0.05 -0.00 0.38 -0.75 4.36 3.94 2j6dA1 GLN 58 HB2 -0.08 0.05 0.14 -0.04 2.15 2.21 2j6dA1 GLN 58 HB3 -0.04 -0.00 -0.08 -0.04 2.02 1.86 2j6dA1 GLN 58 HG2 -0.03 0.14 0.18 -0.04 2.40 2.64 2j6dA1 GLN 58 HG3 -0.01 -0.08 0.02 -0.04 2.39 2.28 2j6dA1 GLN 58 HE21 -0.02 0.34 0.03 -0.04 6.97 7.28 2j6dA1 GLN 58 HE22 -0.01 -0.07 -0.07 -0.04 7.69 7.50 2j6dA1 THR 59 H -0.20 0.31 -0.11 -0.55 8.28 7.74 2j6dA1 THR 59 HA -0.14 0.00 0.44 -0.75 4.39 3.94 2j6dA1 THR 59 HB -0.45 0.09 0.22 -0.04 4.32 4.13 2j6dA1 THR 59 HG23 -0.79 0.02 0.06 -0.04 1.22 0.46 2j6dA1 CYS 60 H -0.25 0.76 -0.25 -0.55 8.50 8.20 2j6dA1 CYS 60 HA -0.15 0.01 0.44 -0.75 4.58 4.13 2j6dA1 CYS 60 HB2 -0.68 -0.09 -0.05 -0.04 2.97 2.10 2j6dA1 CYS 60 HB3 -0.96 0.05 -0.22 -0.04 2.97 1.81 2j6dA1 GLN 61 H -0.03 0.03 -0.01 -0.55 8.47 7.91 2j6dA1 GLN 61 HA -0.02 0.38 0.51 -0.75 4.36 4.48 2j6dA1 GLN 61 HB2 -0.06 -0.11 0.10 -0.04 2.15 2.04 2j6dA1 GLN 61 HB3 -0.58 -0.04 -0.09 -0.04 2.02 1.27 2j6dA1 GLN 61 HG2 -0.12 0.05 -0.26 -0.04 2.40 2.03 2j6dA1 GLN 61 HG3 -0.07 -0.02 -0.43 -0.04 2.39 1.84 2j6dA1 GLN 61 HE21 0.08 0.02 -0.03 -0.04 6.97 7.00 2j6dA1 GLN 61 HE22 0.10 -0.06 -0.05 -0.04 7.69 7.65 2j6dA1 TYR 62 H 0.10 0.01 0.03 -0.55 8.29 7.88 2j6dA1 TYR 62 HA 0.07 0.69 0.91 -0.75 4.56 5.47 2j6dA1 TYR 62 HB2 0.02 -0.08 0.21 -0.04 3.06 3.16 2j6dA1 TYR 62 HB3 0.02 -0.01 0.08 -0.04 2.98 3.02 2j6dA1 TYR 62 HD2 -0.00 0.08 0.01 -0.04 7.15 7.20 2j6dA1 TYR 62 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.76 2j6dA1 PRO 63 HA 0.07 0.07 0.84 -0.51 4.44 4.91 2j6dA1 PRO 63 HB2 0.09 0.01 0.20 -0.04 2.28 2.54 2j6dA1 PRO 63 HB3 0.04 0.01 0.12 -0.04 2.02 2.16 2j6dA1 PRO 63 HG2 0.23 0.03 0.02 -0.04 2.03 2.28 2j6dA1 PRO 63 HG3 0.05 0.00 -0.08 -0.04 2.03 1.96 2j6dA1 PRO 63 HD2 0.23 0.20 0.18 -0.04 3.68 4.25 2j6dA1 PRO 63 HD3 0.35 0.18 -0.56 -0.04 3.65 3.58 2j6dA1 VAL 64 H 0.07 0.19 0.00 -0.55 8.24 7.95 2j6dA1 VAL 64 HA 0.06 0.28 0.77 -0.75 4.13 4.48 2j6dA1 VAL 64 HB 0.03 -0.22 0.11 -0.04 2.12 1.99 2j6dA1 VAL 64 HG13 0.11 0.01 -0.15 -0.04 0.97 0.89 2j6dA1 VAL 64 HG23 0.03 0.04 -0.05 -0.04 0.95 0.92 2j6dA1 GLY 65 H 0.02 0.08 0.05 -0.55 8.43 8.03 2j6dA1 GLY 65 HA2 0.02 0.07 0.10 -0.51 4.01 3.69 2j6dA1 GLY 65 HA3 0.02 0.25 0.74 -0.51 4.01 4.51