============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 4 0.900 20.689 2.533 -7.960 -99.200 -91.000 HIS 9 0.900 9.074 10.325 -12.465 -99.200 -91.000 TYR 21 0.840 -7.004 -2.063 -6.079 -99.200 -91.000 PHE 22 1.000 -4.819 -4.033 -14.406 -99.200 -91.000 TYR 23 0.840 -1.789 -8.327 -13.848 -99.200 -91.000 HIS 25 0.900 -9.929 -6.578 -6.300 -99.200 -91.000 TYR 30 0.840 -12.940 -0.232 -16.194 -99.200 -91.000 TRP 53 1.040 0.611 1.184 -12.628 -99.200 -91.000 TRP6 53 1.020 -0.959 -0.569 -12.807 -99.200 -91.000 PHE 54 1.000 -4.586 1.442 -10.836 -99.200 -91.000 TYR 61 0.840 -4.632 -8.288 -17.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du6A11 SER 1 HA 0.00 -0.04 0.09 -0.75 4.49 3.79 1du6A11 SER 1 HB2 0.01 0.00 0.03 -0.04 3.95 3.96 1du6A11 SER 1 HB3 0.03 -0.01 0.14 -0.04 3.93 4.05 1du6A11 SER 2 H 0.00 0.24 0.05 -0.55 8.46 8.20 1du6A11 SER 2 HA 0.02 0.14 0.84 -0.75 4.49 4.74 1du6A11 SER 2 HB2 0.00 -0.02 0.21 -0.04 3.95 4.10 1du6A11 SER 2 HB3 0.01 0.00 0.06 -0.04 3.93 3.97 1du6A11 GLY 3 H 0.04 0.29 0.05 -0.55 8.43 8.27 1du6A11 GLY 3 HA2 0.00 0.12 0.52 -0.51 4.01 4.15 1du6A11 GLY 3 HA3 -0.05 -0.02 0.33 -0.51 4.01 3.76 1du6A11 HIS 4 H -0.12 0.15 0.13 -0.55 8.41 8.03 1du6A11 HIS 4 HA 0.00 0.04 0.29 -0.75 4.63 4.20 1du6A11 HIS 4 HB2 0.00 0.14 -0.34 -0.04 3.26 3.02 1du6A11 HIS 4 HB3 0.00 -0.01 0.23 -0.04 3.20 3.38 1du6A11 HIS 4 HD2 0.01 0.00 0.02 -0.04 6.97 6.95 1du6A11 HIS 4 HE1 0.00 0.01 -0.02 -0.04 7.75 7.71 1du6A11 ILE 5 H 0.03 -0.02 -0.33 -0.55 8.25 7.37 1du6A11 ILE 5 HA 0.04 0.08 0.63 -0.75 4.18 4.18 1du6A11 ILE 5 HB 0.01 -0.02 0.11 -0.04 1.89 1.94 1du6A11 ILE 5 HG12 0.02 0.02 -0.06 -0.04 1.49 1.43 1du6A11 ILE 5 HG13 0.03 0.11 -0.32 -0.04 1.21 0.99 1du6A11 ILE 5 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 1du6A11 ILE 5 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 1du6A11 GLU 6 H 0.02 0.15 0.13 -0.55 8.60 8.35 1du6A11 GLU 6 HA 0.00 -0.03 0.38 -0.75 4.29 3.89 1du6A11 GLU 6 HB2 -0.00 0.12 -0.41 -0.04 2.09 1.75 1du6A11 GLU 6 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.85 1du6A11 GLU 6 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1du6A11 GLU 6 HG3 -0.01 0.02 -0.07 -0.04 2.34 2.25 1du6A11 GLY 7 H -0.01 0.12 0.04 -0.55 8.43 8.04 1du6A11 GLY 7 HA2 0.02 0.15 0.56 -0.51 4.01 4.23 1du6A11 GLY 7 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 1du6A11 ARG 8 H -0.03 0.41 0.10 -0.55 8.46 8.38 1du6A11 ARG 8 HA -0.25 0.05 0.52 -0.75 4.34 3.91 1du6A11 ARG 8 HB2 -0.02 0.05 0.13 -0.04 1.90 2.02 1du6A11 ARG 8 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.70 1du6A11 ARG 8 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.54 1du6A11 ARG 8 HG3 -0.05 -0.01 -0.15 -0.04 1.67 1.42 1du6A11 ARG 8 HD2 -0.01 0.04 0.03 -0.04 3.22 3.25 1du6A11 ARG 8 HD3 -0.01 0.05 0.09 -0.04 3.22 3.31 1du6A11 HIS 9 H -0.37 0.15 0.11 -0.55 8.41 7.76 1du6A11 HIS 9 HA 0.03 0.16 0.53 -0.75 4.63 4.59 1du6A11 HIS 9 HB2 0.04 -0.03 0.20 -0.04 3.26 3.44 1du6A11 HIS 9 HB3 0.03 0.00 0.16 -0.04 3.20 3.35 1du6A11 HIS 9 HD2 0.03 0.03 -0.11 -0.04 6.97 6.86 1du6A11 HIS 9 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 1du6A11 MET 10 H 0.05 0.58 -0.56 -0.55 8.47 7.99 1du6A11 MET 10 HA 0.06 0.05 0.46 -0.75 4.52 4.34 1du6A11 MET 10 HB2 0.09 0.03 -0.48 -0.04 2.15 1.75 1du6A11 MET 10 HB3 0.06 -0.01 -0.22 -0.04 2.03 1.83 1du6A11 MET 10 HG2 0.02 -0.09 0.04 -0.04 2.63 2.56 1du6A11 MET 10 HG3 0.06 0.06 0.11 -0.04 2.56 2.74 1du6A11 MET 10 HE3 0.20 0.04 -0.05 -0.04 2.10 2.26 1du6A11 ASN 11 H 0.02 0.15 0.12 -0.55 8.53 8.27 1du6A11 ASN 11 HA 0.01 0.21 0.79 -0.75 4.76 5.01 1du6A11 ASN 11 HB2 -0.00 -0.06 0.08 -0.04 2.88 2.86 1du6A11 ASN 11 HB3 0.01 0.13 0.09 -0.04 2.79 2.98 1du6A11 ASN 11 HD21 0.00 0.08 0.09 -0.04 7.03 7.17 1du6A11 ASN 11 HD22 0.01 0.02 0.10 -0.04 7.74 7.83 1du6A11 LYS 12 H -0.00 0.26 0.19 -0.55 8.42 8.31 1du6A11 LYS 12 HA 0.01 0.10 0.32 -0.75 4.32 3.99 1du6A11 LYS 12 HB2 -0.01 0.07 0.17 -0.04 1.87 2.06 1du6A11 LYS 12 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1du6A11 LYS 12 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 1du6A11 LYS 12 HG3 -0.00 -0.04 0.00 -0.04 1.46 1.38 1du6A11 LYS 12 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1du6A11 LYS 12 HD3 0.01 -0.00 0.05 -0.04 1.68 1.69 1du6A11 LYS 12 HE2 -0.02 -0.03 0.06 -0.04 2.99 2.96 1du6A11 LYS 12 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1du6A11 GLN 13 H -0.01 0.09 -0.28 -0.55 8.47 7.72 1du6A11 GLN 13 HA -0.02 0.11 0.37 -0.75 4.36 4.07 1du6A11 GLN 13 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.13 1du6A11 GLN 13 HB3 -0.02 0.09 -0.01 -0.04 2.02 2.03 1du6A11 GLN 13 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.35 1du6A11 GLN 13 HG3 -0.01 0.08 0.02 -0.04 2.39 2.44 1du6A11 GLN 13 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1du6A11 GLN 13 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 1du6A11 ALA 14 H -0.02 0.15 -0.07 -0.55 8.40 7.91 1du6A11 ALA 14 HA -0.06 0.08 0.38 -0.75 4.34 3.99 1du6A11 ALA 14 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1du6A11 THR 15 H -0.04 0.46 -0.31 -0.55 8.28 7.84 1du6A11 THR 15 HA -0.21 0.02 0.36 -0.75 4.39 3.80 1du6A11 THR 15 HB 0.01 0.04 0.04 -0.04 4.32 4.37 1du6A11 THR 15 HG23 0.07 0.02 -0.12 -0.04 1.22 1.15 1du6A11 GLU 16 H -0.04 0.51 -0.28 -0.55 8.60 8.25 1du6A11 GLU 16 HA -0.03 0.04 0.62 -0.75 4.29 4.17 1du6A11 GLU 16 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 1du6A11 GLU 16 HB3 -0.02 0.07 0.12 -0.04 1.99 2.13 1du6A11 GLU 16 HG2 -0.02 -0.15 0.08 -0.04 2.34 2.21 1du6A11 GLU 16 HG3 -0.02 0.22 -0.05 -0.04 2.34 2.44 1du6A11 ILE 17 H -0.06 0.44 -0.16 -0.55 8.25 7.92 1du6A11 ILE 17 HA 0.00 0.07 0.51 -0.75 4.18 4.00 1du6A11 ILE 17 HB -0.06 0.07 0.27 -0.04 1.89 2.12 1du6A11 ILE 17 HG12 -0.03 -0.06 -0.22 -0.04 1.49 1.13 1du6A11 ILE 17 HG13 -0.03 0.00 -0.05 -0.04 1.21 1.10 1du6A11 ILE 17 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1du6A11 ILE 17 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 1du6A11 LEU 18 H -0.18 0.69 -0.03 -0.55 8.37 8.31 1du6A11 LEU 18 HA -0.03 0.08 0.48 -0.75 4.35 4.13 1du6A11 LEU 18 HB2 -0.86 0.07 0.14 -0.04 1.64 0.94 1du6A11 LEU 18 HB3 -1.70 -0.01 -0.03 -0.04 1.64 -0.13 1du6A11 LEU 18 HG -0.27 0.22 -0.05 -0.04 1.64 1.50 1du6A11 LEU 18 HD13 -0.60 -0.03 -0.13 -0.04 0.93 0.12 1du6A11 LEU 18 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.85 1du6A11 ASN 19 H -0.14 0.52 -0.15 -0.55 8.53 8.21 1du6A11 ASN 19 HA 0.39 0.08 0.46 -0.75 4.76 4.93 1du6A11 ASN 19 HB2 0.02 0.31 0.30 -0.04 2.88 3.48 1du6A11 ASN 19 HB3 -0.10 -0.00 0.01 -0.04 2.79 2.66 1du6A11 ASN 19 HD21 -0.08 -0.02 0.00 -0.04 7.03 6.90 1du6A11 ASN 19 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 1du6A11 GLU 20 H 0.01 0.47 -0.28 -0.55 8.60 8.25 1du6A11 GLU 20 HA 0.02 0.00 0.46 -0.75 4.29 4.01 1du6A11 GLU 20 HB2 0.03 0.17 0.22 -0.04 2.09 2.47 1du6A11 GLU 20 HB3 0.04 -0.05 0.03 -0.04 1.99 1.96 1du6A11 GLU 20 HG2 -0.03 -0.08 0.05 -0.04 2.34 2.24 1du6A11 GLU 20 HG3 -0.02 0.17 0.13 -0.04 2.34 2.58 1du6A11 TYR 21 H 0.19 0.17 -0.66 -0.55 8.29 7.44 1du6A11 TYR 21 HA 0.17 0.04 0.49 -0.75 4.56 4.51 1du6A11 TYR 21 HB2 0.10 0.05 0.12 -0.04 3.06 3.28 1du6A11 TYR 21 HB3 0.12 -0.04 0.19 -0.04 2.98 3.21 1du6A11 TYR 21 HD2 0.32 -0.00 -0.06 -0.04 7.15 7.37 1du6A11 TYR 21 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 1du6A11 PHE 22 H 0.34 0.45 -0.30 -0.55 8.34 8.28 1du6A11 PHE 22 HA 0.15 0.10 0.44 -0.75 4.62 4.55 1du6A11 PHE 22 HB2 0.22 -0.06 0.03 -0.04 3.15 3.30 1du6A11 PHE 22 HB3 0.44 -0.00 0.20 -0.04 3.06 3.65 1du6A11 PHE 22 HD2 0.56 -0.02 -0.03 -0.04 7.28 7.75 1du6A11 PHE 22 HE2 0.20 0.02 -0.02 -0.04 7.38 7.54 1du6A11 PHE 22 HZ 0.08 0.14 0.09 -0.04 7.32 7.58 1du6A11 TYR 23 H 0.44 0.66 0.01 -0.55 8.29 8.85 1du6A11 TYR 23 HA -0.43 0.06 0.39 -0.75 4.56 3.83 1du6A11 TYR 23 HB2 0.01 0.09 0.19 -0.04 3.06 3.31 1du6A11 TYR 23 HB3 -0.02 -0.04 -0.01 -0.04 2.98 2.87 1du6A11 TYR 23 HD2 0.13 -0.03 0.04 -0.04 7.15 7.25 1du6A11 TYR 23 HE2 0.25 -0.00 -0.00 -0.04 6.85 7.05 1du6A11 SER 24 H 0.06 0.32 -0.10 -0.55 8.46 8.19 1du6A11 SER 24 HA -0.10 -0.04 0.34 -0.75 4.49 3.93 1du6A11 SER 24 HB2 -0.07 0.05 0.20 -0.04 3.95 4.08 1du6A11 SER 24 HB3 -0.24 0.07 0.05 -0.04 3.93 3.77 1du6A11 HIS 25 H -0.10 0.17 -1.19 -0.55 8.41 6.74 1du6A11 HIS 25 HA -0.11 0.06 0.78 -0.75 4.63 4.60 1du6A11 HIS 25 HB2 -0.32 0.48 0.07 -0.04 3.26 3.46 1du6A11 HIS 25 HB3 -0.20 -0.06 0.07 -0.04 3.20 2.97 1du6A11 HIS 25 HD2 -0.28 0.08 0.02 -0.04 6.97 6.75 1du6A11 HIS 25 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.63 1du6A11 LEU 26 H -0.19 0.73 -0.16 -0.55 8.37 8.20 1du6A11 LEU 26 HA -0.43 0.13 0.48 -0.75 4.35 3.78 1du6A11 LEU 26 HB2 -0.80 -0.05 0.21 -0.04 1.64 0.95 1du6A11 LEU 26 HB3 -0.34 0.03 0.15 -0.04 1.64 1.44 1du6A11 LEU 26 HG -0.40 -0.03 -0.16 -0.04 1.64 1.01 1du6A11 LEU 26 HD13 -1.06 -0.01 0.11 -0.04 0.93 -0.07 1du6A11 LEU 26 HD23 -0.55 -0.03 -0.00 -0.04 0.89 0.26 1du6A11 SER 27 H -0.12 0.07 -0.50 -0.55 8.46 7.36 1du6A11 SER 27 HA -0.14 0.08 0.50 -0.75 4.49 4.17 1du6A11 SER 27 HB2 -0.06 0.00 0.05 -0.04 3.95 3.90 1du6A11 SER 27 HB3 -0.06 -0.00 -0.04 -0.04 3.93 3.78 1du6A11 ASN 28 H -0.10 0.28 -0.40 -0.55 8.53 7.76 1du6A11 ASN 28 HA -0.30 0.10 0.64 -0.75 4.76 4.45 1du6A11 ASN 28 HB2 -0.08 -0.07 -0.04 -0.04 2.88 2.65 1du6A11 ASN 28 HB3 -0.09 -0.01 0.16 -0.04 2.79 2.81 1du6A11 ASN 28 HD21 -0.20 -0.01 0.10 -0.04 7.03 6.87 1du6A11 ASN 28 HD22 -0.07 -0.06 0.05 -0.04 7.74 7.62 1du6A11 PRO 29 HA 0.20 0.15 0.37 -0.51 4.44 4.65 1du6A11 PRO 29 HB2 0.33 -0.07 0.00 -0.04 2.28 2.51 1du6A11 PRO 29 HB3 0.78 -0.01 0.05 -0.04 2.02 2.81 1du6A11 PRO 29 HG2 0.08 0.01 0.07 -0.04 2.03 2.15 1du6A11 PRO 29 HG3 -0.03 0.07 0.13 -0.04 2.03 2.17 1du6A11 PRO 29 HD2 -0.49 0.01 -0.03 -0.04 3.68 3.14 1du6A11 PRO 29 HD3 -0.21 0.12 -0.64 -0.04 3.65 2.88 1du6A11 TYR 30 H -0.32 0.09 -0.24 -0.55 8.29 7.27 1du6A11 TYR 30 HA 0.08 0.05 0.27 -0.75 4.56 4.20 1du6A11 TYR 30 HB2 0.03 -0.03 0.06 -0.04 3.06 3.07 1du6A11 TYR 30 HB3 0.03 -0.02 -0.03 -0.04 2.98 2.91 1du6A11 TYR 30 HD2 0.06 -0.02 -0.02 -0.04 7.15 7.13 1du6A11 TYR 30 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 1du6A11 PRO 31 HA 0.05 0.08 0.61 -0.51 4.44 4.67 1du6A11 PRO 31 HB2 -0.13 -0.22 0.06 -0.04 2.28 1.95 1du6A11 PRO 31 HB3 0.01 0.14 0.10 -0.04 2.02 2.23 1du6A11 PRO 31 HG2 -0.24 -0.08 0.14 -0.04 2.03 1.80 1du6A11 PRO 31 HG3 -0.92 0.02 0.04 -0.04 2.03 1.13 1du6A11 PRO 31 HD2 0.06 -0.01 0.13 -0.04 3.68 3.82 1du6A11 PRO 31 HD3 0.15 0.33 0.12 -0.04 3.65 4.21 1du6A11 SER 32 H 0.03 0.23 0.22 -0.55 8.46 8.39 1du6A11 SER 32 HA 0.01 0.17 0.33 -0.75 4.49 4.24 1du6A11 SER 32 HB2 0.00 -0.20 0.09 -0.04 3.95 3.81 1du6A11 SER 32 HB3 0.01 0.02 0.19 -0.04 3.93 4.11 1du6A11 GLU 33 H -0.01 0.21 0.17 -0.55 8.60 8.42 1du6A11 GLU 33 HA -0.02 0.10 0.38 -0.75 4.29 4.00 1du6A11 GLU 33 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 1du6A11 GLU 33 HB3 -0.01 0.06 0.14 -0.04 1.99 2.14 1du6A11 GLU 33 HG2 -0.01 0.08 0.05 -0.04 2.34 2.43 1du6A11 GLU 33 HG3 -0.01 -0.18 0.14 -0.04 2.34 2.25 1du6A11 GLU 34 H -0.01 0.04 -0.34 -0.55 8.60 7.74 1du6A11 GLU 34 HA -0.02 0.12 0.43 -0.75 4.29 4.07 1du6A11 GLU 34 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.09 1du6A11 GLU 34 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 1du6A11 GLU 34 HG2 -0.02 0.00 -0.04 -0.04 2.34 2.24 1du6A11 GLU 34 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 1du6A11 ALA 35 H -0.02 0.07 -0.29 -0.55 8.40 7.61 1du6A11 ALA 35 HA -0.06 0.09 0.38 -0.75 4.34 3.99 1du6A11 ALA 35 HB3 0.04 0.06 0.03 -0.04 1.41 1.50 1du6A11 LYS 36 H -0.08 0.58 -0.15 -0.55 8.42 8.22 1du6A11 LYS 36 HA -0.16 0.02 0.32 -0.75 4.32 3.74 1du6A11 LYS 36 HB2 -0.06 -0.14 0.01 -0.04 1.87 1.63 1du6A11 LYS 36 HB3 -0.12 0.14 0.06 -0.04 1.79 1.84 1du6A11 LYS 36 HG2 -0.04 0.04 -0.02 -0.04 1.46 1.40 1du6A11 LYS 36 HG3 -0.05 0.02 0.02 -0.04 1.46 1.41 1du6A11 LYS 36 HD2 -0.03 0.03 -0.10 -0.04 1.69 1.55 1du6A11 LYS 36 HD3 -0.03 -0.12 -0.07 -0.04 1.68 1.42 1du6A11 LYS 36 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1du6A11 LYS 36 HE3 -0.02 0.01 0.17 -0.04 2.99 3.11 1du6A11 GLU 37 H -0.05 0.41 -0.42 -0.55 8.60 7.99 1du6A11 GLU 37 HA -0.04 -0.05 0.39 -0.75 4.29 3.84 1du6A11 GLU 37 HB2 -0.03 0.34 0.23 -0.04 2.09 2.59 1du6A11 GLU 37 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 1du6A11 GLU 37 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.31 1du6A11 GLU 37 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.27 1du6A11 GLU 38 H -0.07 0.49 -0.29 -0.55 8.60 8.18 1du6A11 GLU 38 HA -0.06 0.02 0.47 -0.75 4.29 3.97 1du6A11 GLU 38 HB2 -0.08 -0.05 0.08 -0.04 2.09 2.00 1du6A11 GLU 38 HB3 -0.09 0.23 0.26 -0.04 1.99 2.35 1du6A11 GLU 38 HG2 -0.25 0.08 0.14 -0.04 2.34 2.27 1du6A11 GLU 38 HG3 -0.18 -0.06 -0.32 -0.04 2.34 1.73 1du6A11 LEU 39 H -0.15 0.73 0.04 -0.55 8.37 8.44 1du6A11 LEU 39 HA -0.14 0.04 0.37 -0.75 4.35 3.87 1du6A11 LEU 39 HB2 -0.09 0.03 0.02 -0.04 1.64 1.55 1du6A11 LEU 39 HB3 -0.09 -0.05 0.03 -0.04 1.64 1.49 1du6A11 LEU 39 HG -0.26 0.24 -0.09 -0.04 1.64 1.48 1du6A11 LEU 39 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1du6A11 LEU 39 HD23 -0.66 -0.01 -0.07 -0.04 0.89 0.11 1du6A11 ALA 40 H -0.07 0.50 -0.53 -0.55 8.40 7.75 1du6A11 ALA 40 HA -0.02 -0.10 0.32 -0.75 4.34 3.78 1du6A11 ALA 40 HB3 -0.02 0.06 0.04 -0.04 1.41 1.45 1du6A11 LYS 41 H -0.04 0.67 -0.00 -0.55 8.42 8.49 1du6A11 LYS 41 HA -0.02 0.05 0.49 -0.75 4.32 4.09 1du6A11 LYS 41 HB2 -0.03 0.08 0.10 -0.04 1.87 1.97 1du6A11 LYS 41 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.82 1du6A11 LYS 41 HG2 -0.03 0.31 0.14 -0.04 1.46 1.84 1du6A11 LYS 41 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 1du6A11 LYS 41 HD2 -0.02 -0.12 -0.22 -0.04 1.69 1.29 1du6A11 LYS 41 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.58 1du6A11 LYS 41 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1du6A11 LYS 41 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1du6A11 LYS 42 H -0.05 0.22 -0.59 -0.55 8.42 7.45 1du6A11 LYS 42 HA -0.03 0.10 0.53 -0.75 4.32 4.16 1du6A11 LYS 42 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.79 1du6A11 LYS 42 HB3 -0.07 0.05 0.16 -0.04 1.79 1.89 1du6A11 LYS 42 HG2 -0.04 -0.02 -0.15 -0.04 1.46 1.21 1du6A11 LYS 42 HG3 -0.06 -0.03 -0.05 -0.04 1.46 1.27 1du6A11 LYS 42 HD2 -0.07 -0.06 -0.02 -0.04 1.69 1.50 1du6A11 LYS 42 HD3 -0.05 0.13 0.05 -0.04 1.68 1.76 1du6A11 LYS 42 HE2 -0.04 -0.12 -0.04 -0.04 2.99 2.74 1du6A11 LYS 42 HE3 -0.03 0.08 -0.72 -0.04 2.99 2.28 1du6A11 CYS 43 H -0.03 0.32 -0.08 -0.55 8.50 8.15 1du6A11 CYS 43 HA -0.02 0.13 0.71 -0.75 4.58 4.65 1du6A11 CYS 43 HB2 -0.03 0.06 0.12 -0.04 2.97 3.08 1du6A11 CYS 43 HB3 -0.01 -0.11 0.02 -0.04 2.97 2.83 1du6A11 GLY 44 H -0.02 0.38 -0.03 -0.55 8.43 8.21 1du6A11 GLY 44 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 1du6A11 GLY 44 HA3 -0.01 0.09 0.53 -0.51 4.01 4.11 1du6A11 ILE 45 H -0.00 0.05 -0.10 -0.55 8.25 7.64 1du6A11 ILE 45 HA 0.01 0.23 0.69 -0.75 4.18 4.36 1du6A11 ILE 45 HB 0.03 -0.01 0.20 -0.04 1.89 2.07 1du6A11 ILE 45 HG12 0.03 0.01 0.05 -0.04 1.49 1.54 1du6A11 ILE 45 HG13 0.01 0.03 0.00 -0.04 1.21 1.21 1du6A11 ILE 45 HG23 0.01 0.04 -0.12 -0.04 0.93 0.82 1du6A11 ILE 45 HD13 -0.00 0.02 -0.18 -0.04 0.88 0.68 1du6A11 THR 46 H 0.03 0.22 0.16 -0.55 8.28 8.14 1du6A11 THR 46 HA 0.01 0.22 0.84 -0.75 4.39 4.70 1du6A11 THR 46 HB 0.02 -0.06 0.09 -0.04 4.32 4.33 1du6A11 THR 46 HG23 0.01 0.11 -0.12 -0.04 1.22 1.18 1du6A11 VAL 47 H 0.01 0.32 0.12 -0.55 8.24 8.14 1du6A11 VAL 47 HA 0.02 0.11 0.38 -0.75 4.13 3.90 1du6A11 VAL 47 HB 0.00 0.07 0.14 -0.04 2.12 2.28 1du6A11 VAL 47 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 1du6A11 VAL 47 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 1du6A11 SER 48 H 0.03 0.15 -0.35 -0.55 8.46 7.75 1du6A11 SER 48 HA 0.07 0.04 0.34 -0.75 4.49 4.18 1du6A11 SER 48 HB2 0.04 0.04 0.01 -0.04 3.95 4.01 1du6A11 SER 48 HB3 0.05 0.07 0.04 -0.04 3.93 4.05 1du6A11 GLN 49 H 0.07 0.50 -0.36 -0.55 8.47 8.14 1du6A11 GLN 49 HA 0.14 0.07 0.40 -0.75 4.36 4.22 1du6A11 GLN 49 HB2 0.08 -0.02 0.12 -0.04 2.15 2.30 1du6A11 GLN 49 HB3 0.11 0.04 0.11 -0.04 2.02 2.23 1du6A11 GLN 49 HG2 0.06 -0.12 0.15 -0.04 2.40 2.46 1du6A11 GLN 49 HG3 0.05 -0.26 0.20 -0.04 2.39 2.35 1du6A11 GLN 49 HE21 0.03 -0.07 0.04 -0.04 6.97 6.93 1du6A11 GLN 49 HE22 0.05 0.04 0.06 -0.04 7.69 7.80 1du6A11 VAL 50 H 0.11 0.10 -0.20 -0.55 8.24 7.71 1du6A11 VAL 50 HA 0.39 0.07 0.55 -0.75 4.13 4.39 1du6A11 VAL 50 HB 0.05 -0.06 0.26 -0.04 2.12 2.33 1du6A11 VAL 50 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 1du6A11 VAL 50 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.82 1du6A11 SER 51 H 0.10 1.35 0.33 -0.55 8.46 9.69 1du6A11 SER 51 HA 0.07 0.02 0.30 -0.75 4.49 4.12 1du6A11 SER 51 HB2 0.03 0.00 -0.02 -0.04 3.95 3.92 1du6A11 SER 51 HB3 0.05 -0.11 -0.49 -0.04 3.93 3.34 1du6A11 ASN 52 H 0.16 0.59 -0.34 -0.55 8.53 8.39 1du6A11 ASN 52 HA 0.10 0.03 0.54 -0.75 4.76 4.68 1du6A11 ASN 52 HB2 0.10 0.06 0.14 -0.04 2.88 3.13 1du6A11 ASN 52 HB3 0.13 0.03 0.03 -0.04 2.79 2.94 1du6A11 ASN 52 HD21 0.05 -0.03 -0.00 -0.04 7.03 7.01 1du6A11 ASN 52 HD22 0.03 -0.00 0.00 -0.04 7.74 7.73 1du6A11 TRP 53 H 0.38 0.34 -0.18 -0.55 7.97 7.95 1du6A11 TRP 53 HA -0.01 -0.04 0.40 -0.75 4.62 4.21 1du6A11 TRP 53 HB2 0.06 0.32 0.31 -0.04 3.23 3.88 1du6A11 TRP 53 HB3 0.12 -0.01 0.22 -0.04 3.23 3.52 1du6A11 TRP 53 HD1 -0.03 -0.01 0.01 -0.04 7.22 7.16 1du6A11 TRP 53 HE1 -0.06 -0.02 -0.01 -0.04 10.20 10.07 1du6A11 TRP 53 HE3 -1.56 0.05 -0.45 -0.04 7.59 5.58 1du6A11 TRP 53 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 1du6A11 TRP 53 HZ3 -1.25 0.06 -0.18 -0.04 7.13 5.72 1du6A11 TRP 53 HH2 0.20 0.04 -0.14 -0.04 7.19 7.24 1du6A11 PHE 54 H 0.94 0.56 -0.16 -0.55 8.34 9.12 1du6A11 PHE 54 HA 0.10 0.04 0.34 -0.75 4.62 4.34 1du6A11 PHE 54 HB2 0.18 0.06 -0.04 -0.04 3.15 3.30 1du6A11 PHE 54 HB3 0.15 0.02 -0.05 -0.04 3.06 3.14 1du6A11 PHE 54 HD2 0.30 0.26 -0.00 -0.04 7.28 7.79 1du6A11 PHE 54 HE2 0.13 -0.01 -0.05 -0.04 7.38 7.41 1du6A11 PHE 54 HZ -0.02 -0.05 -0.04 -0.04 7.32 7.17 1du6A11 GLY 55 H 0.21 0.23 -0.46 -0.55 8.43 7.86 1du6A11 GLY 55 HA2 0.05 0.00 0.35 -0.51 4.01 3.91 1du6A11 GLY 55 HA3 0.04 0.04 0.36 -0.51 4.01 3.94 1du6A11 ASN 56 H -0.09 0.37 -0.11 -0.55 8.53 8.15 1du6A11 ASN 56 HA -0.07 0.18 0.81 -0.75 4.76 4.92 1du6A11 ASN 56 HB2 -0.12 0.00 -0.03 -0.04 2.88 2.69 1du6A11 ASN 56 HB3 -0.07 -0.00 0.03 -0.04 2.79 2.70 1du6A11 ASN 56 HD21 -0.16 -0.00 -0.05 -0.04 7.03 6.78 1du6A11 ASN 56 HD22 -0.19 -0.01 0.01 -0.04 7.74 7.50 1du6A11 LYS 57 H -0.44 0.37 0.14 -0.55 8.42 7.93 1du6A11 LYS 57 HA -0.43 0.00 0.35 -0.75 4.32 3.49 1du6A11 LYS 57 HB2 -1.47 0.07 0.23 -0.04 1.87 0.66 1du6A11 LYS 57 HB3 -2.19 -0.00 -0.07 -0.04 1.79 -0.51 1du6A11 LYS 57 HG2 -1.56 -0.02 -0.03 -0.04 1.46 -0.19 1du6A11 LYS 57 HG3 -0.56 0.00 0.11 -0.04 1.46 0.97 1du6A11 LYS 57 HD2 -0.58 -0.02 0.03 -0.04 1.69 1.09 1du6A11 LYS 57 HD3 -1.79 -0.02 0.02 -0.04 1.68 -0.15 1du6A11 LYS 57 HE2 0.19 0.00 -0.01 -0.04 2.99 3.13 1du6A11 LYS 57 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 1du6A11 ARG 58 H -0.29 0.26 -0.86 -0.55 8.46 7.02 1du6A11 ARG 58 HA -0.51 0.04 0.45 -0.75 4.34 3.56 1du6A11 ARG 58 HB2 -0.05 -0.06 0.08 -0.04 1.90 1.83 1du6A11 ARG 58 HB3 0.02 0.18 0.03 -0.04 1.80 1.98 1du6A11 ARG 58 HG2 0.28 -0.04 0.03 -0.04 1.67 1.90 1du6A11 ARG 58 HG3 0.36 -0.09 -0.03 -0.04 1.67 1.87 1du6A11 ARG 58 HD2 0.13 0.07 -0.16 -0.04 3.22 3.23 1du6A11 ARG 58 HD3 0.38 -0.04 -0.08 -0.04 3.22 3.44 1du6A11 ILE 59 H -0.06 0.54 -0.15 -0.55 8.25 8.03 1du6A11 ILE 59 HA 0.09 0.09 0.67 -0.75 4.18 4.28 1du6A11 ILE 59 HB 0.01 0.06 0.15 -0.04 1.89 2.06 1du6A11 ILE 59 HG12 0.04 0.10 0.05 -0.04 1.49 1.64 1du6A11 ILE 59 HG13 0.02 -0.05 0.04 -0.04 1.21 1.18 1du6A11 ILE 59 HG23 -0.02 0.04 -0.07 -0.04 0.93 0.83 1du6A11 ILE 59 HD13 0.05 -0.04 0.09 -0.04 0.88 0.93 1du6A11 ARG 60 H -0.02 0.23 -0.59 -0.55 8.46 7.53 1du6A11 ARG 60 HA -0.01 0.08 0.44 -0.75 4.34 4.09 1du6A11 ARG 60 HB2 -0.12 -0.07 0.04 -0.04 1.90 1.71 1du6A11 ARG 60 HB3 -0.03 0.10 0.08 -0.04 1.80 1.91 1du6A11 ARG 60 HG2 -0.08 -0.07 0.05 -0.04 1.67 1.54 1du6A11 ARG 60 HG3 -0.04 0.03 0.15 -0.04 1.67 1.77 1du6A11 ARG 60 HD2 -0.04 0.00 -0.00 -0.04 3.22 3.13 1du6A11 ARG 60 HD3 -0.06 0.02 -0.07 -0.04 3.22 3.07 1du6A11 TYR 61 H 0.19 0.07 -1.17 -0.55 8.29 6.83 1du6A11 TYR 61 HA -0.00 0.16 0.79 -0.75 4.56 4.75 1du6A11 TYR 61 HB2 0.11 0.25 0.04 -0.04 3.06 3.42 1du6A11 TYR 61 HB3 -0.01 -0.27 0.17 -0.04 2.98 2.83 1du6A11 TYR 61 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 1du6A11 TYR 61 HE2 -1.22 -0.04 -0.03 -0.04 6.85 5.51 1du6A11 LYS 62 H 0.21 0.04 0.07 -0.55 8.42 8.20 1du6A11 LYS 62 HA 0.04 0.28 0.81 -0.75 4.32 4.69 1du6A11 LYS 62 HB2 0.12 0.04 0.13 -0.04 1.87 2.12 1du6A11 LYS 62 HB3 0.05 -0.20 0.21 -0.04 1.79 1.81 1du6A11 LYS 62 HG2 0.05 0.11 0.04 -0.04 1.46 1.61 1du6A11 LYS 62 HG3 0.09 0.04 0.00 -0.04 1.46 1.56 1du6A11 LYS 62 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 1du6A11 LYS 62 HD3 0.03 -0.03 0.06 -0.04 1.68 1.69 1du6A11 LYS 62 HE2 0.02 -0.12 0.09 -0.04 2.99 2.94 1du6A11 LYS 62 HE3 0.02 0.07 0.04 -0.04 2.99 3.08 1du6A11 LYS 63 H 0.03 0.15 0.11 -0.55 8.42 8.16 1du6A11 LYS 63 HA 0.02 0.22 0.56 -0.75 4.32 4.36 1du6A11 LYS 63 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 1du6A11 LYS 63 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 1du6A11 LYS 63 HG2 0.01 -0.02 0.07 -0.04 1.46 1.47 1du6A11 LYS 63 HG3 0.01 0.02 0.20 -0.04 1.46 1.65 1du6A11 LYS 63 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1du6A11 LYS 63 HD3 0.01 0.08 0.07 -0.04 1.68 1.80 1du6A11 LYS 63 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1du6A11 LYS 63 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1du6A11 ASN 64 H 0.05 -0.06 -0.83 -0.55 8.53 7.14 1du6A11 ASN 64 HA 0.03 0.20 0.43 -0.75 4.76 4.67 1du6A11 ASN 64 HB2 0.04 0.03 0.05 -0.04 2.88 2.95 1du6A11 ASN 64 HB3 0.03 0.07 -0.23 -0.04 2.79 2.62 1du6A11 ASN 64 HD21 0.03 -0.10 -0.22 -0.04 7.03 6.71 1du6A11 ASN 64 HD22 0.03 0.04 -0.02 -0.04 7.74 7.74