============================================================================= 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 3.468 10.784 -16.658 -99.200 -91.000 TYR 27 0.840 13.416 15.681 -24.687 -99.200 -91.000 TYR 28 0.840 13.343 7.284 -21.667 -99.200 -91.000 PHE 38 1.000 12.104 20.247 -22.298 -99.200 -91.000 TYR 40 0.840 9.770 24.130 -18.898 -99.200 -91.000 PHE 50 1.000 10.896 13.181 -17.079 -99.200 -91.000 TYR 62 0.840 21.336 7.271 -21.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6dA20 ALA 1 HA 0.01 -0.05 0.15 -0.75 4.34 3.70 2j6dA20 ALA 1 HB3 0.01 -0.02 0.04 -0.04 1.41 1.41 2j6dA20 ARG 2 H 0.01 0.32 0.14 -0.55 8.46 8.38 2j6dA20 ARG 2 HA 0.00 0.14 0.58 -0.75 4.34 4.31 2j6dA20 ARG 2 HB2 0.00 -0.04 -0.12 -0.04 1.90 1.70 2j6dA20 ARG 2 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 2j6dA20 ARG 2 HG2 0.00 0.04 -0.00 -0.04 1.67 1.67 2j6dA20 ARG 2 HG3 0.01 0.01 -0.54 -0.04 1.67 1.10 2j6dA20 ARG 2 HD2 0.00 -0.03 -0.09 -0.04 3.22 3.06 2j6dA20 ARG 2 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2j6dA20 PRO 3 HA -0.01 0.08 0.30 -0.51 4.44 4.31 2j6dA20 PRO 3 HB2 -0.00 0.01 0.08 -0.04 2.28 2.32 2j6dA20 PRO 3 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 2j6dA20 PRO 3 HG2 -0.00 0.01 0.02 -0.04 2.03 2.02 2j6dA20 PRO 3 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2j6dA20 PRO 3 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 2j6dA20 PRO 3 HD3 -0.00 0.14 0.18 -0.04 3.65 3.93 2j6dA20 LYS 4 H -0.01 -0.03 -0.54 -0.55 8.42 7.28 2j6dA20 LYS 4 HA -0.01 -0.04 0.53 -0.75 4.32 4.05 2j6dA20 LYS 4 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 2j6dA20 LYS 4 HB3 -0.03 0.11 0.03 -0.04 1.79 1.86 2j6dA20 LYS 4 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 2j6dA20 LYS 4 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.27 2j6dA20 LYS 4 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.57 2j6dA20 LYS 4 HD3 -0.03 0.05 0.03 -0.04 1.68 1.68 2j6dA20 LYS 4 HE2 -0.03 0.06 0.04 -0.04 2.99 3.01 2j6dA20 LYS 4 HE3 -0.00 -0.09 0.02 -0.04 2.99 2.88 2j6dA20 ASP 5 H -0.02 0.02 0.18 -0.55 8.40 8.04 2j6dA20 ASP 5 HA -0.03 0.14 0.68 -0.75 4.63 4.68 2j6dA20 ASP 5 HB2 -0.04 0.05 0.12 -0.04 2.71 2.79 2j6dA20 ASP 5 HB3 -0.04 -0.16 0.23 -0.04 2.70 2.69 2j6dA20 ARG 6 H -0.04 0.05 0.11 -0.55 8.46 8.03 2j6dA20 ARG 6 HA -0.04 0.09 0.42 -0.75 4.34 4.05 2j6dA20 ARG 6 HB2 -0.07 -0.03 0.05 -0.04 1.90 1.80 2j6dA20 ARG 6 HB3 -0.05 -0.02 0.04 -0.04 1.80 1.73 2j6dA20 ARG 6 HG2 -0.03 0.05 0.09 -0.04 1.67 1.74 2j6dA20 ARG 6 HG3 -0.03 -0.04 0.14 -0.04 1.67 1.70 2j6dA20 ARG 6 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 2j6dA20 ARG 6 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 2j6dA20 PRO 7 HA -0.15 0.15 0.43 -0.51 4.44 4.36 2j6dA20 PRO 7 HB2 -0.09 -0.09 -0.01 -0.04 2.28 2.05 2j6dA20 PRO 7 HB3 -0.34 0.05 -0.04 -0.04 2.02 1.66 2j6dA20 PRO 7 HG2 -0.07 0.06 0.04 -0.04 2.03 2.02 2j6dA20 PRO 7 HG3 -0.18 0.14 0.05 -0.04 2.03 2.00 2j6dA20 PRO 7 HD2 -0.05 0.02 0.22 -0.04 3.68 3.84 2j6dA20 PRO 7 HD3 -0.07 0.25 0.14 -0.04 3.65 3.93 2j6dA20 SER 8 H -0.08 0.11 -0.34 -0.55 8.46 7.60 2j6dA20 SER 8 HA -0.11 0.02 0.27 -0.75 4.49 3.92 2j6dA20 SER 8 HB2 -0.53 0.12 -0.00 -0.04 3.95 3.50 2j6dA20 SER 8 HB3 -0.46 -0.04 0.00 -0.04 3.93 3.40 2j6dA20 TYR 9 H -0.01 0.59 0.51 -0.55 8.29 8.83 2j6dA20 TYR 9 HA 0.09 0.05 0.33 -0.75 4.56 4.27 2j6dA20 TYR 9 HB2 0.18 0.10 0.20 -0.04 3.06 3.50 2j6dA20 TYR 9 HB3 0.24 -0.01 0.03 -0.04 2.98 3.21 2j6dA20 TYR 9 HD2 0.06 0.04 0.04 -0.04 7.15 7.24 2j6dA20 TYR 9 HE2 0.02 -0.00 0.00 -0.04 6.85 6.83 2j6dA20 CYS 10 H 0.11 0.30 -0.34 -0.55 8.50 8.02 2j6dA20 CYS 10 HA 0.21 0.06 0.33 -0.75 4.58 4.43 2j6dA20 CYS 10 HB2 -0.27 -0.13 -0.21 -0.04 2.97 2.32 2j6dA20 CYS 10 HB3 -1.10 0.10 -0.08 -0.04 2.97 1.84 2j6dA20 ASN 11 H 0.12 0.25 -0.94 -0.55 8.53 7.41 2j6dA20 ASN 11 HA 0.30 0.21 -0.03 -0.75 4.76 4.49 2j6dA20 ASN 11 HB2 0.07 0.08 -0.03 -0.04 2.88 2.96 2j6dA20 ASN 11 HB3 0.10 -0.05 0.07 -0.04 2.79 2.87 2j6dA20 ASN 11 HD21 0.08 -0.02 -0.02 -0.04 7.03 7.03 2j6dA20 ASN 11 HD22 0.12 0.01 -0.03 -0.04 7.74 7.80 2j6dA20 LEU 12 H 0.20 0.32 -0.71 -0.55 8.37 7.63 2j6dA20 LEU 12 HA 0.05 0.08 0.70 -0.75 4.35 4.42 2j6dA20 LEU 12 HB2 0.10 0.10 0.12 -0.04 1.64 1.92 2j6dA20 LEU 12 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 2j6dA20 LEU 12 HG 0.15 0.14 -0.01 -0.04 1.64 1.87 2j6dA20 LEU 12 HD13 0.22 -0.03 -0.02 -0.04 0.93 1.06 2j6dA20 LEU 12 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2j6dA20 PRO 13 HA -0.19 0.06 0.43 -0.51 4.44 4.23 2j6dA20 PRO 13 HB2 -0.12 0.08 -0.03 -0.04 2.28 2.17 2j6dA20 PRO 13 HB3 -0.07 -0.02 0.11 -0.04 2.02 1.99 2j6dA20 PRO 13 HG2 -0.04 -0.02 0.09 -0.04 2.03 2.02 2j6dA20 PRO 13 HG3 -0.02 0.06 0.12 -0.04 2.03 2.15 2j6dA20 PRO 13 HD2 -0.05 0.04 0.20 -0.04 3.68 3.83 2j6dA20 PRO 13 HD3 0.00 0.16 0.33 -0.04 3.65 4.10 2j6dA20 ALA 14 H -0.63 0.05 0.14 -0.55 8.40 7.42 2j6dA20 ALA 14 HA -0.79 0.15 0.36 -0.75 4.34 3.31 2j6dA20 ALA 14 HB3 -0.81 -0.01 0.02 -0.04 1.41 0.57 2j6dA20 ASP 15 H -0.19 0.38 0.11 -0.55 8.40 8.16 2j6dA20 ASP 15 HA -0.07 -0.03 0.45 -0.75 4.63 4.23 2j6dA20 ASP 15 HB2 -0.07 0.22 0.22 -0.04 2.71 3.03 2j6dA20 ASP 15 HB3 -0.05 -0.13 0.12 -0.04 2.70 2.60 2j6dA20 SER 16 H 0.00 0.13 0.08 -0.55 8.46 8.13 2j6dA20 SER 16 HA 0.02 0.17 0.84 -0.75 4.49 4.76 2j6dA20 SER 16 HB2 0.01 -0.15 0.04 -0.04 3.95 3.81 2j6dA20 SER 16 HB3 0.09 0.23 0.13 -0.04 3.93 4.34 2j6dA20 GLY 17 H -0.04 0.07 -0.07 -0.55 8.43 7.84 2j6dA20 GLY 17 HA2 -0.08 -0.02 0.80 -0.51 4.01 4.20 2j6dA20 GLY 17 HA3 -0.05 0.14 0.28 -0.51 4.01 3.87 2j6dA20 SER 18 H -0.05 0.12 0.11 -0.55 8.46 8.09 2j6dA20 SER 18 HA -0.02 0.19 0.50 -0.75 4.49 4.40 2j6dA20 SER 18 HB2 -0.02 0.05 0.14 -0.04 3.95 4.09 2j6dA20 SER 18 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 2j6dA20 GLY 19 H -0.05 -0.20 -0.43 -0.55 8.43 7.21 2j6dA20 GLY 19 HA2 -0.02 0.19 0.28 -0.51 4.01 3.95 2j6dA20 GLY 19 HA3 -0.04 -0.07 0.17 -0.51 4.01 3.56 2j6dA20 THR 20 H -0.03 0.18 -0.00 -0.55 8.28 7.88 2j6dA20 THR 20 HA -0.01 0.09 0.37 -0.75 4.39 4.09 2j6dA20 THR 20 HB -0.02 -0.18 -0.40 -0.04 4.32 3.68 2j6dA20 THR 20 HG23 -0.03 -0.03 -0.07 -0.04 1.22 1.06 2j6dA20 LYS 21 H -0.00 0.60 0.23 -0.55 8.42 8.69 2j6dA20 LYS 21 HA 0.01 0.24 0.99 -0.75 4.32 4.81 2j6dA20 LYS 21 HB2 0.06 0.01 0.14 -0.04 1.87 2.04 2j6dA20 LYS 21 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 2j6dA20 LYS 21 HG2 0.01 0.07 -0.01 -0.04 1.46 1.48 2j6dA20 LYS 21 HG3 0.02 -0.06 -0.18 -0.04 1.46 1.20 2j6dA20 LYS 21 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 2j6dA20 LYS 21 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2j6dA20 LYS 21 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2j6dA20 LYS 21 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 2j6dA20 PRO 22 HA 0.01 0.12 0.59 -0.51 4.44 4.64 2j6dA20 PRO 22 HB2 0.00 -0.00 0.07 -0.04 2.28 2.31 2j6dA20 PRO 22 HB3 0.00 -0.01 0.03 -0.04 2.02 2.00 2j6dA20 PRO 22 HG2 0.00 0.02 0.07 -0.04 2.03 2.07 2j6dA20 PRO 22 HG3 -0.00 0.01 -0.03 -0.04 2.03 1.97 2j6dA20 PRO 22 HD2 0.01 0.08 0.18 -0.04 3.68 3.90 2j6dA20 PRO 22 HD3 0.00 0.30 0.02 -0.04 3.65 3.93 2j6dA20 GLU 23 H 0.02 0.53 0.39 -0.55 8.60 9.00 2j6dA20 GLU 23 HA -0.02 0.13 0.92 -0.75 4.29 4.57 2j6dA20 GLU 23 HB2 -0.01 0.00 -0.03 -0.04 2.09 2.01 2j6dA20 GLU 23 HB3 -0.05 0.04 0.04 -0.04 1.99 1.98 2j6dA20 GLU 23 HG2 0.00 -0.00 -0.26 -0.04 2.34 2.04 2j6dA20 GLU 23 HG3 0.05 0.18 -0.56 -0.04 2.34 1.98 2j6dA20 GLN 24 H -0.04 0.14 0.20 -0.55 8.47 8.21 2j6dA20 GLN 24 HA -0.09 0.23 1.10 -0.75 4.36 4.85 2j6dA20 GLN 24 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.19 2j6dA20 GLN 24 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 2j6dA20 GLN 24 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.36 2j6dA20 GLN 24 HG3 -0.01 0.04 0.01 -0.04 2.39 2.38 2j6dA20 GLN 24 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2j6dA20 GLN 24 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2j6dA20 ARG 25 H -0.28 0.55 0.36 -0.55 8.46 8.54 2j6dA20 ARG 25 HA -0.15 0.20 0.79 -0.75 4.34 4.43 2j6dA20 ARG 25 HB2 -1.33 0.03 -0.12 -0.04 1.90 0.44 2j6dA20 ARG 25 HB3 -0.31 -0.09 0.03 -0.04 1.80 1.39 2j6dA20 ARG 25 HG2 -0.36 -0.04 -0.55 -0.04 1.67 0.68 2j6dA20 ARG 25 HG3 -0.89 -0.00 -0.15 -0.04 1.67 0.59 2j6dA20 ARG 25 HD2 -0.30 -0.06 -0.01 -0.04 3.22 2.81 2j6dA20 ARG 25 HD3 -0.22 0.38 0.03 -0.04 3.22 3.38 2j6dA20 ILE 26 H 0.12 0.25 0.10 -0.55 8.25 8.17 2j6dA20 ILE 26 HA 0.24 0.26 1.04 -0.75 4.18 4.96 2j6dA20 ILE 26 HB 0.15 0.11 0.00 -0.04 1.89 2.12 2j6dA20 ILE 26 HG12 0.05 -0.02 -0.21 -0.04 1.49 1.27 2j6dA20 ILE 26 HG13 0.05 0.06 -0.70 -0.04 1.21 0.58 2j6dA20 ILE 26 HG23 0.08 -0.02 -0.33 -0.04 0.93 0.62 2j6dA20 ILE 26 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 2j6dA20 TYR 27 H 0.11 0.94 0.37 -0.55 8.29 9.16 2j6dA20 TYR 27 HA 0.49 0.05 0.79 -0.75 4.56 5.14 2j6dA20 TYR 27 HB2 -0.07 0.20 -0.01 -0.04 3.06 3.14 2j6dA20 TYR 27 HB3 -0.08 -0.07 -0.21 -0.04 2.98 2.58 2j6dA20 TYR 27 HD2 0.26 0.16 -0.27 -0.04 7.15 7.26 2j6dA20 TYR 27 HE2 0.07 0.07 -0.22 -0.04 6.85 6.73 2j6dA20 TYR 28 H 0.64 0.24 0.21 -0.55 8.29 8.83 2j6dA20 TYR 28 HA -0.11 0.12 0.99 -0.75 4.56 4.80 2j6dA20 TYR 28 HB2 -0.07 0.08 0.14 -0.04 3.06 3.17 2j6dA20 TYR 28 HB3 0.16 0.14 0.32 -0.04 2.98 3.56 2j6dA20 TYR 28 HD2 -0.06 0.06 -0.63 -0.04 7.15 6.47 2j6dA20 TYR 28 HE2 -0.06 -0.08 -0.43 -0.04 6.85 6.24 2j6dA20 ASN 29 H -0.48 0.62 0.24 -0.55 8.53 8.35 2j6dA20 ASN 29 HA -0.02 0.13 0.69 -0.75 4.76 4.81 2j6dA20 ASN 29 HB2 -0.35 -0.36 -0.00 -0.04 2.88 2.13 2j6dA20 ASN 29 HB3 -0.14 -0.15 -0.06 -0.04 2.79 2.40 2j6dA20 ASN 29 HD21 -0.02 0.13 -0.03 -0.04 7.03 7.07 2j6dA20 ASN 29 HD22 -0.17 -0.02 -0.06 -0.04 7.74 7.45 2j6dA20 SER 30 HA 0.11 0.16 0.11 -0.75 4.49 4.11 2j6dA20 SER 30 HB2 0.04 -0.30 0.21 -0.04 3.95 3.86 2j6dA20 SER 30 HB3 0.06 0.09 0.07 -0.04 3.93 4.10 2j6dA20 ALA 31 H 0.00 0.15 0.11 -0.55 8.40 8.12 2j6dA20 ALA 31 HA -0.00 0.10 0.49 -0.75 4.34 4.17 2j6dA20 ALA 31 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2j6dA20 LYS 32 H -0.08 0.07 -0.29 -0.55 8.42 7.56 2j6dA20 LYS 32 HA -0.05 0.08 0.13 -0.75 4.32 3.73 2j6dA20 LYS 32 HB2 -0.14 -0.05 -0.09 -0.04 1.87 1.55 2j6dA20 LYS 32 HB3 -0.07 0.03 -0.02 -0.04 1.79 1.69 2j6dA20 LYS 32 HG2 -0.03 0.02 -0.06 -0.04 1.46 1.36 2j6dA20 LYS 32 HG3 -0.04 -0.05 0.01 -0.04 1.46 1.34 2j6dA20 LYS 32 HD2 -0.05 -0.00 -0.04 -0.04 1.69 1.55 2j6dA20 LYS 32 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2j6dA20 LYS 32 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2j6dA20 LYS 32 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2j6dA20 LYS 33 H -0.27 0.06 -0.65 -0.55 8.42 7.00 2j6dA20 LYS 33 HA -0.95 0.40 0.30 -0.75 4.32 3.32 2j6dA20 LYS 33 HB2 -0.06 0.06 -0.09 -0.04 1.87 1.73 2j6dA20 LYS 33 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 2j6dA20 LYS 33 HG2 -0.03 0.18 -0.07 -0.04 1.46 1.50 2j6dA20 LYS 33 HG3 -0.06 0.11 -0.48 -0.04 1.46 0.99 2j6dA20 LYS 33 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.65 2j6dA20 LYS 33 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.59 2j6dA20 LYS 33 HE2 0.22 -0.00 -0.00 -0.04 2.99 3.16 2j6dA20 LYS 33 HE3 0.16 0.03 -0.01 -0.04 2.99 3.13 2j6dA20 GLN 34 H -0.60 -0.05 -0.01 -0.55 8.47 7.26 2j6dA20 GLN 34 HA -1.10 0.25 0.75 -0.75 4.36 3.50 2j6dA20 GLN 34 HB2 -0.29 -0.09 -0.13 -0.04 2.15 1.60 2j6dA20 GLN 34 HB3 -0.34 -0.08 0.03 -0.04 2.02 1.58 2j6dA20 GLN 34 HG2 0.02 0.11 -0.16 -0.04 2.40 2.33 2j6dA20 GLN 34 HG3 -0.15 -0.01 -0.43 -0.04 2.39 1.76 2j6dA20 GLN 34 HE21 -0.08 -0.06 -0.10 -0.04 6.97 6.69 2j6dA20 GLN 34 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.56 2j6dA20 CYS 35 H -0.39 0.15 -0.12 -0.55 8.50 7.58 2j6dA20 CYS 35 HA -0.18 0.28 1.03 -0.75 4.58 4.96 2j6dA20 CYS 35 HB2 -0.08 0.06 -0.04 -0.04 2.97 2.87 2j6dA20 CYS 35 HB3 -0.06 -0.11 0.12 -0.04 2.97 2.89 2j6dA20 VAL 36 H -0.40 0.60 0.26 -0.55 8.24 8.15 2j6dA20 VAL 36 HA -0.08 0.21 1.11 -0.75 4.13 4.61 2j6dA20 VAL 36 HB -0.08 -0.03 0.15 -0.04 2.12 2.12 2j6dA20 VAL 36 HG13 -0.16 -0.01 -0.15 -0.04 0.97 0.62 2j6dA20 VAL 36 HG23 -0.50 0.04 -0.15 -0.04 0.95 0.29 2j6dA20 THR 37 H 0.01 0.07 0.21 -0.55 8.28 8.02 2j6dA20 THR 37 HA 0.18 0.32 1.04 -0.75 4.39 5.18 2j6dA20 THR 37 HB 0.06 0.00 0.16 -0.04 4.32 4.50 2j6dA20 THR 37 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 2j6dA20 PHE 38 H 0.15 0.58 0.36 -0.55 8.34 8.88 2j6dA20 PHE 38 HA 0.18 0.13 0.67 -0.75 4.62 4.84 2j6dA20 PHE 38 HB2 0.02 -0.07 0.04 -0.04 3.15 3.10 2j6dA20 PHE 38 HB3 0.24 0.09 -0.15 -0.04 3.06 3.19 2j6dA20 PHE 38 HD2 0.24 0.06 -0.38 -0.04 7.28 7.16 2j6dA20 PHE 38 HE2 0.11 -0.02 -0.18 -0.04 7.38 7.25 2j6dA20 PHE 38 HZ 0.28 -0.00 -0.32 -0.04 7.32 7.23 2j6dA20 THR 39 H 0.26 0.15 0.11 -0.55 8.28 8.25 2j6dA20 THR 39 HA -0.02 0.21 0.67 -0.75 4.39 4.49 2j6dA20 THR 39 HB 0.11 -0.05 0.19 -0.04 4.32 4.54 2j6dA20 THR 39 HG23 0.02 0.00 -0.14 -0.04 1.22 1.07 2j6dA20 TYR 40 H -0.11 0.67 0.30 -0.55 8.29 8.60 2j6dA20 TYR 40 HA 0.02 0.20 1.12 -0.75 4.56 5.14 2j6dA20 TYR 40 HB2 -1.04 -0.01 -0.19 -0.04 3.06 1.78 2j6dA20 TYR 40 HB3 -0.35 0.01 0.03 -0.04 2.98 2.63 2j6dA20 TYR 40 HD2 0.21 0.05 -0.21 -0.04 7.15 7.16 2j6dA20 TYR 40 HE2 0.04 0.05 -0.09 -0.04 6.85 6.81 2j6dA20 ASN 41 H -0.16 0.30 0.28 -0.55 8.53 8.40 2j6dA20 ASN 41 HA -0.03 0.25 0.88 -0.75 4.76 5.09 2j6dA20 ASN 41 HB2 -0.09 0.53 -0.01 -0.04 2.88 3.27 2j6dA20 ASN 41 HB3 -0.06 -0.35 -0.02 -0.04 2.79 2.32 2j6dA20 ASN 41 HD21 -0.01 -0.02 -0.15 -0.04 7.03 6.81 2j6dA20 ASN 41 HD22 -0.03 0.20 -0.31 -0.04 7.74 7.57 2j6dA20 GLY 42 H -0.52 0.23 0.17 -0.55 8.43 7.76 2j6dA20 GLY 42 HA2 -0.14 0.17 0.44 -0.51 4.01 3.97 2j6dA20 GLY 42 HA3 -0.78 0.06 0.19 -0.51 4.01 2.97 2j6dA20 LYS 43 H -0.18 0.09 -0.03 -0.55 8.42 7.75 2j6dA20 LYS 43 HA -0.06 0.21 0.82 -0.75 4.32 4.54 2j6dA20 LYS 43 HB2 -0.07 -0.14 0.18 -0.04 1.87 1.81 2j6dA20 LYS 43 HB3 -0.04 -0.11 0.16 -0.04 1.79 1.75 2j6dA20 LYS 43 HG2 -0.05 0.15 -0.37 -0.04 1.46 1.15 2j6dA20 LYS 43 HG3 -0.07 -0.15 -0.39 -0.04 1.46 0.81 2j6dA20 LYS 43 HD2 -0.03 0.25 -0.25 -0.04 1.69 1.62 2j6dA20 LYS 43 HD3 -0.03 -0.12 -0.09 -0.04 1.68 1.38 2j6dA20 LYS 43 HE2 -0.03 -0.09 0.00 -0.04 2.99 2.83 2j6dA20 LYS 43 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.92 2j6dA20 GLY 44 H -0.04 0.07 0.11 -0.55 8.43 8.02 2j6dA20 GLY 44 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 2j6dA20 GLY 44 HA3 -0.04 0.02 0.52 -0.51 4.01 4.00 2j6dA20 GLY 45 H -0.03 0.05 0.18 -0.55 8.43 8.08 2j6dA20 GLY 45 HA2 -0.04 0.08 0.66 -0.51 4.01 4.19 2j6dA20 GLY 45 HA3 -0.03 -0.06 0.31 -0.51 4.01 3.72 2j6dA20 ASN 46 HA -0.04 0.01 0.60 -0.75 4.76 4.57 2j6dA20 ASN 46 HB2 -0.08 0.06 0.07 -0.04 2.88 2.88 2j6dA20 ASN 46 HB3 -0.07 -0.01 0.02 -0.04 2.79 2.68 2j6dA20 ASN 46 HD21 -0.05 -0.01 0.07 -0.04 7.03 7.00 2j6dA20 ASN 46 HD22 -0.03 0.00 0.03 -0.04 7.74 7.70 2j6dA20 GLY 47 H -0.03 0.11 0.13 -0.55 8.43 8.10 2j6dA20 GLY 47 HA2 0.08 0.02 0.27 -0.51 4.01 3.88 2j6dA20 GLY 47 HA3 0.10 0.24 0.80 -0.51 4.01 4.64 2j6dA20 ASN 48 H -0.10 0.14 -0.18 -0.55 8.53 7.85 2j6dA20 ASN 48 HA -0.17 0.05 0.73 -0.75 4.76 4.62 2j6dA20 ASN 48 HB2 -0.08 -0.07 0.03 -0.04 2.88 2.71 2j6dA20 ASN 48 HB3 -0.20 0.10 -0.09 -0.04 2.79 2.55 2j6dA20 ASN 48 HD21 -0.12 0.01 -0.16 -0.04 7.03 6.72 2j6dA20 ASN 48 HD22 0.05 0.19 0.01 -0.04 7.74 7.95 2j6dA20 ASN 49 H -0.31 0.33 0.21 -0.55 8.53 8.21 2j6dA20 ASN 49 HA 0.23 0.12 0.62 -0.75 4.76 4.97 2j6dA20 ASN 49 HB2 0.44 0.03 -0.37 -0.04 2.88 2.94 2j6dA20 ASN 49 HB3 -0.04 0.06 -0.01 -0.04 2.79 2.76 2j6dA20 ASN 49 HD21 -0.59 0.04 -0.10 -0.04 7.03 6.33 2j6dA20 ASN 49 HD22 -0.45 -0.02 -0.12 -0.04 7.74 7.11 2j6dA20 PHE 50 H 0.13 0.90 0.31 -0.55 8.34 9.12 2j6dA20 PHE 50 HA 0.04 0.15 1.11 -0.75 4.62 5.17 2j6dA20 PHE 50 HB2 0.08 0.05 0.12 -0.04 3.15 3.35 2j6dA20 PHE 50 HB3 0.04 -0.09 -0.03 -0.04 3.06 2.94 2j6dA20 PHE 50 HD2 0.08 -0.03 0.05 -0.04 7.28 7.34 2j6dA20 PHE 50 HE2 0.10 -0.01 0.03 -0.04 7.38 7.46 2j6dA20 PHE 50 HZ 0.12 -0.08 -0.66 -0.04 7.32 6.66 2j6dA20 SER 51 H 0.09 0.16 0.08 -0.55 8.46 8.24 2j6dA20 SER 51 HA -0.04 0.10 0.19 -0.75 4.49 3.99 2j6dA20 SER 51 HB2 -0.06 0.01 0.09 -0.04 3.95 3.95 2j6dA20 SER 51 HB3 -0.10 0.06 -0.00 -0.04 3.93 3.85 2j6dA20 ARG 52 H 0.09 0.04 -0.34 -0.55 8.46 7.70 2j6dA20 ARG 52 HA 0.02 0.29 0.88 -0.75 4.34 4.77 2j6dA20 ARG 52 HB2 0.04 -0.03 0.05 -0.04 1.90 1.92 2j6dA20 ARG 52 HB3 0.02 -0.06 0.05 -0.04 1.80 1.77 2j6dA20 ARG 52 HG2 0.01 0.11 0.03 -0.04 1.67 1.78 2j6dA20 ARG 52 HG3 0.01 -0.04 -0.40 -0.04 1.67 1.21 2j6dA20 ARG 52 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 2j6dA20 ARG 52 HD3 0.01 0.05 -0.03 -0.04 3.22 3.20 2j6dA20 THR 53 H 0.03 0.24 0.08 -0.55 8.28 8.08 2j6dA20 THR 53 HA 0.05 0.16 0.31 -0.75 4.39 4.16 2j6dA20 THR 53 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 2j6dA20 THR 53 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 2j6dA20 ASN 54 H 0.02 0.12 -0.08 -0.55 8.53 8.04 2j6dA20 ASN 54 HA 0.01 0.11 0.34 -0.75 4.76 4.47 2j6dA20 ASN 54 HB2 0.01 -0.00 0.01 -0.04 2.88 2.85 2j6dA20 ASN 54 HB3 0.00 0.06 0.05 -0.04 2.79 2.87 2j6dA20 ASN 54 HD21 0.01 0.02 0.00 -0.04 7.03 7.01 2j6dA20 ASN 54 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 2j6dA20 ASP 55 H 0.02 0.19 -0.82 -0.55 8.40 7.24 2j6dA20 ASP 55 HA -0.01 0.17 0.69 -0.75 4.63 4.73 2j6dA20 ASP 55 HB2 0.06 -0.05 0.07 -0.04 2.71 2.75 2j6dA20 ASP 55 HB3 0.06 0.04 0.05 -0.04 2.70 2.81 2j6dA20 CYS 56 H 0.02 0.46 -0.02 -0.55 8.50 8.41 2j6dA20 CYS 56 HA -0.50 0.13 0.96 -0.75 4.58 4.42 2j6dA20 CYS 56 HB2 -0.23 0.20 -0.00 -0.04 2.97 2.89 2j6dA20 CYS 56 HB3 0.10 -0.03 0.04 -0.04 2.97 3.03 2j6dA20 ARG 57 H -0.03 0.35 -0.27 -0.55 8.46 7.96 2j6dA20 ARG 57 HA -0.03 -0.07 0.22 -0.75 4.34 3.70 2j6dA20 ARG 57 HB2 -0.01 0.19 0.07 -0.04 1.90 2.11 2j6dA20 ARG 57 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.71 2j6dA20 ARG 57 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.59 2j6dA20 ARG 57 HG3 0.01 0.16 0.01 -0.04 1.67 1.82 2j6dA20 ARG 57 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 2j6dA20 ARG 57 HD3 0.03 0.02 -0.03 -0.04 3.22 3.20 2j6dA20 GLN 58 H -0.05 0.36 -0.29 -0.55 8.47 7.94 2j6dA20 GLN 58 HA -0.04 -0.01 0.34 -0.75 4.36 3.89 2j6dA20 GLN 58 HB2 -0.06 0.05 0.12 -0.04 2.15 2.22 2j6dA20 GLN 58 HB3 -0.03 0.00 -0.11 -0.04 2.02 1.84 2j6dA20 GLN 58 HG2 -0.02 0.23 0.15 -0.04 2.40 2.72 2j6dA20 GLN 58 HG3 -0.01 -0.07 0.01 -0.04 2.39 2.28 2j6dA20 GLN 58 HE21 -0.00 -0.05 -0.09 -0.04 6.97 6.79 2j6dA20 GLN 58 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.57 2j6dA20 THR 59 H -0.16 0.27 -0.17 -0.55 8.28 7.67 2j6dA20 THR 59 HA -0.15 -0.03 0.48 -0.75 4.39 3.93 2j6dA20 THR 59 HB -0.41 0.16 0.15 -0.04 4.32 4.17 2j6dA20 THR 59 HG23 -1.03 0.01 0.10 -0.04 1.22 0.26 2j6dA20 CYS 60 H -0.25 0.73 -0.24 -0.55 8.50 8.19 2j6dA20 CYS 60 HA -0.17 0.04 0.50 -0.75 4.58 4.20 2j6dA20 CYS 60 HB2 -0.81 -0.09 -0.07 -0.04 2.97 1.96 2j6dA20 CYS 60 HB3 -1.19 0.03 -0.25 -0.04 2.97 1.52 2j6dA20 GLN 61 H 0.03 0.05 0.08 -0.55 8.47 8.09 2j6dA20 GLN 61 HA 0.09 0.37 0.53 -0.75 4.36 4.59 2j6dA20 GLN 61 HB2 0.16 -0.09 0.10 -0.04 2.15 2.28 2j6dA20 GLN 61 HB3 -0.11 -0.02 -0.13 -0.04 2.02 1.71 2j6dA20 GLN 61 HG2 -0.01 0.07 -0.16 -0.04 2.40 2.25 2j6dA20 GLN 61 HG3 0.00 -0.04 -0.35 -0.04 2.39 1.96 2j6dA20 GLN 61 HE21 0.03 0.01 -0.05 -0.04 6.97 6.93 2j6dA20 GLN 61 HE22 0.07 -0.06 -0.04 -0.04 7.69 7.61 2j6dA20 TYR 62 H 0.20 0.05 0.14 -0.55 8.29 8.13 2j6dA20 TYR 62 HA 0.08 0.61 0.93 -0.75 4.56 5.43 2j6dA20 TYR 62 HB2 0.02 -0.11 0.12 -0.04 3.06 3.05 2j6dA20 TYR 62 HB3 0.02 0.04 -0.03 -0.04 2.98 2.96 2j6dA20 TYR 62 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.13 2j6dA20 TYR 62 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 2j6dA20 PRO 63 HA 0.08 0.12 0.66 -0.51 4.44 4.79 2j6dA20 PRO 63 HB2 0.07 -0.03 0.18 -0.04 2.28 2.45 2j6dA20 PRO 63 HB3 0.10 0.03 0.11 -0.04 2.02 2.21 2j6dA20 PRO 63 HG2 0.09 -0.02 0.15 -0.04 2.03 2.21 2j6dA20 PRO 63 HG3 0.11 0.05 0.09 -0.04 2.03 2.24 2j6dA20 PRO 63 HD2 0.13 0.29 0.30 -0.04 3.68 4.37 2j6dA20 PRO 63 HD3 0.24 0.15 0.03 -0.04 3.65 4.02 2j6dA20 VAL 64 H 0.08 0.55 0.15 -0.55 8.24 8.47 2j6dA20 VAL 64 HA 0.04 0.13 0.81 -0.75 4.13 4.35 2j6dA20 VAL 64 HB 0.01 -0.08 0.03 -0.04 2.12 2.04 2j6dA20 VAL 64 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.76 2j6dA20 VAL 64 HG23 0.05 0.06 -0.02 -0.04 0.95 1.00 2j6dA20 GLY 65 H 0.01 0.11 0.03 -0.55 8.43 8.03 2j6dA20 GLY 65 HA2 0.01 0.24 0.56 -0.51 4.01 4.32 2j6dA20 GLY 65 HA3 0.01 0.04 0.14 -0.51 4.01 3.69