============================================================================= 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 13.808 -0.046 -16.850 -99.200 -91.000 HIS 9 0.900 7.120 12.123 -6.872 -99.200 -91.000 TYR 21 0.840 -6.883 -2.045 -6.063 -99.200 -91.000 PHE 22 1.000 -5.416 -4.125 -14.192 -99.200 -91.000 TYR 23 0.840 -1.926 -7.619 -14.358 -99.200 -91.000 HIS 25 0.900 -9.874 -6.802 -6.458 -99.200 -91.000 TYR 30 0.840 -13.014 0.263 -16.018 -99.200 -91.000 TRP 53 1.040 0.380 1.019 -12.116 -99.200 -91.000 TRP6 53 1.020 -1.241 -0.652 -12.504 -99.200 -91.000 PHE 54 1.000 -4.625 1.490 -10.842 -99.200 -91.000 TYR 61 0.840 -6.367 -5.725 -19.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du6A8 SER 1 HA -0.02 -0.02 0.20 -0.75 4.49 3.90 1du6A8 SER 1 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.90 1du6A8 SER 1 HB3 -0.01 -0.02 -0.08 -0.04 3.93 3.78 1du6A8 SER 2 H -0.03 0.16 0.00 -0.55 8.46 8.04 1du6A8 SER 2 HA -0.04 0.12 0.63 -0.75 4.49 4.45 1du6A8 SER 2 HB2 -0.01 -0.15 0.07 -0.04 3.95 3.82 1du6A8 SER 2 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.88 1du6A8 GLY 3 H -0.02 0.04 0.11 -0.55 8.43 8.02 1du6A8 GLY 3 HA2 -0.02 0.09 0.46 -0.51 4.01 4.03 1du6A8 GLY 3 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1du6A8 HIS 4 H 0.11 0.05 0.12 -0.55 8.41 8.14 1du6A8 HIS 4 HA 0.01 0.23 0.73 -0.75 4.63 4.85 1du6A8 HIS 4 HB2 0.02 -0.01 0.10 -0.04 3.26 3.32 1du6A8 HIS 4 HB3 0.01 -0.04 0.09 -0.04 3.20 3.21 1du6A8 HIS 4 HD2 -0.00 -0.07 0.07 -0.04 6.97 6.92 1du6A8 HIS 4 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 1du6A8 ILE 5 H 0.21 0.13 0.11 -0.55 8.25 8.15 1du6A8 ILE 5 HA 0.07 0.01 0.31 -0.75 4.18 3.81 1du6A8 ILE 5 HB 0.08 0.20 0.15 -0.04 1.89 2.28 1du6A8 ILE 5 HG12 0.07 -0.00 -0.05 -0.04 1.49 1.46 1du6A8 ILE 5 HG13 0.07 -0.01 -0.04 -0.04 1.21 1.19 1du6A8 ILE 5 HG23 0.06 -0.00 0.08 -0.04 0.93 1.02 1du6A8 ILE 5 HD13 0.10 -0.04 -0.25 -0.04 0.88 0.65 1du6A8 GLU 6 H 0.05 0.08 -0.09 -0.55 8.60 8.09 1du6A8 GLU 6 HA 0.02 0.16 0.50 -0.75 4.29 4.22 1du6A8 GLU 6 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 1du6A8 GLU 6 HB3 -0.00 0.10 -0.03 -0.04 1.99 2.02 1du6A8 GLU 6 HG2 0.02 -0.07 0.16 -0.04 2.34 2.40 1du6A8 GLU 6 HG3 0.00 0.04 0.08 -0.04 2.34 2.41 1du6A8 GLY 7 H 0.02 0.44 -0.05 -0.55 8.43 8.29 1du6A8 GLY 7 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 1du6A8 GLY 7 HA3 -0.00 0.01 0.39 -0.51 4.01 3.90 1du6A8 ARG 8 H 0.01 0.10 0.02 -0.55 8.46 8.03 1du6A8 ARG 8 HA -0.10 0.11 0.58 -0.75 4.34 4.17 1du6A8 ARG 8 HB2 0.04 -0.01 0.09 -0.04 1.90 1.97 1du6A8 ARG 8 HB3 0.05 -0.01 -0.03 -0.04 1.80 1.77 1du6A8 ARG 8 HG2 -0.03 0.03 -0.02 -0.04 1.67 1.61 1du6A8 ARG 8 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1du6A8 ARG 8 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 1du6A8 ARG 8 HD3 0.02 0.00 -0.06 -0.04 3.22 3.14 1du6A8 HIS 9 H -0.24 0.13 0.14 -0.55 8.41 7.89 1du6A8 HIS 9 HA 0.03 0.16 0.59 -0.75 4.63 4.65 1du6A8 HIS 9 HB2 0.02 0.06 0.21 -0.04 3.26 3.51 1du6A8 HIS 9 HB3 0.02 0.03 0.14 -0.04 3.20 3.35 1du6A8 HIS 9 HD2 0.01 0.03 0.08 -0.04 6.97 7.04 1du6A8 HIS 9 HE1 0.02 -0.07 0.01 -0.04 7.75 7.66 1du6A8 MET 10 H 0.12 0.49 -0.12 -0.55 8.47 8.42 1du6A8 MET 10 HA 0.11 0.08 0.49 -0.75 4.52 4.44 1du6A8 MET 10 HB2 0.10 0.06 0.05 -0.04 2.15 2.32 1du6A8 MET 10 HB3 0.12 -0.08 0.16 -0.04 2.03 2.19 1du6A8 MET 10 HG2 0.13 -0.07 -0.11 -0.04 2.63 2.53 1du6A8 MET 10 HG3 0.10 0.17 -0.05 -0.04 2.56 2.73 1du6A8 MET 10 HE3 0.24 -0.01 0.03 -0.04 2.10 2.32 1du6A8 ASN 11 H 0.07 0.18 0.15 -0.55 8.53 8.39 1du6A8 ASN 11 HA 0.04 0.22 0.72 -0.75 4.76 4.99 1du6A8 ASN 11 HB2 0.01 0.26 -0.19 -0.04 2.88 2.92 1du6A8 ASN 11 HB3 0.02 -0.15 0.01 -0.04 2.79 2.63 1du6A8 ASN 11 HD21 0.00 -0.07 0.01 -0.04 7.03 6.93 1du6A8 ASN 11 HD22 0.00 0.09 0.05 -0.04 7.74 7.84 1du6A8 LYS 12 H 0.04 0.24 0.14 -0.55 8.42 8.29 1du6A8 LYS 12 HA 0.06 0.15 0.47 -0.75 4.32 4.25 1du6A8 LYS 12 HB2 0.04 0.05 0.17 -0.04 1.87 2.09 1du6A8 LYS 12 HB3 0.04 0.01 0.09 -0.04 1.79 1.88 1du6A8 LYS 12 HG2 0.05 0.03 -0.02 -0.04 1.46 1.47 1du6A8 LYS 12 HG3 0.06 0.01 0.04 -0.04 1.46 1.52 1du6A8 LYS 12 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1du6A8 LYS 12 HD3 0.05 0.04 0.01 -0.04 1.68 1.73 1du6A8 LYS 12 HE2 0.05 -0.05 0.02 -0.04 2.99 2.97 1du6A8 LYS 12 HE3 0.04 0.04 0.02 -0.04 2.99 3.05 1du6A8 GLN 13 H 0.03 0.15 0.06 -0.55 8.47 8.16 1du6A8 GLN 13 HA 0.03 0.13 0.38 -0.75 4.36 4.15 1du6A8 GLN 13 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 1du6A8 GLN 13 HB3 0.01 0.08 -0.02 -0.04 2.02 2.05 1du6A8 GLN 13 HG2 0.01 0.07 0.06 -0.04 2.40 2.49 1du6A8 GLN 13 HG3 0.01 0.07 0.03 -0.04 2.39 2.47 1du6A8 GLN 13 HE21 0.03 0.03 0.04 -0.04 6.97 7.03 1du6A8 GLN 13 HE22 0.02 0.06 0.07 -0.04 7.69 7.80 1du6A8 ALA 14 H 0.01 0.13 -0.22 -0.55 8.40 7.76 1du6A8 ALA 14 HA -0.03 0.09 0.34 -0.75 4.34 3.99 1du6A8 ALA 14 HB3 -0.02 0.04 0.02 -0.04 1.41 1.40 1du6A8 THR 15 H 0.03 0.34 -0.42 -0.55 8.28 7.68 1du6A8 THR 15 HA -0.02 -0.02 0.39 -0.75 4.39 3.98 1du6A8 THR 15 HB 0.10 0.24 0.34 -0.04 4.32 4.95 1du6A8 THR 15 HG23 0.18 -0.00 -0.08 -0.04 1.22 1.28 1du6A8 GLU 16 H 0.04 0.40 -0.42 -0.55 8.60 8.08 1du6A8 GLU 16 HA 0.11 0.06 0.60 -0.75 4.29 4.29 1du6A8 GLU 16 HB2 0.04 0.15 0.21 -0.04 2.09 2.44 1du6A8 GLU 16 HB3 0.06 -0.04 0.08 -0.04 1.99 2.05 1du6A8 GLU 16 HG2 0.07 0.13 0.01 -0.04 2.34 2.51 1du6A8 GLU 16 HG3 0.05 -0.08 -0.04 -0.04 2.34 2.23 1du6A8 ILE 17 H -0.01 0.42 -0.09 -0.55 8.25 8.02 1du6A8 ILE 17 HA 0.03 0.06 0.45 -0.75 4.18 3.97 1du6A8 ILE 17 HB -0.05 0.10 0.29 -0.04 1.89 2.19 1du6A8 ILE 17 HG12 -0.01 0.02 -0.23 -0.04 1.49 1.24 1du6A8 ILE 17 HG13 -0.02 -0.01 -0.07 -0.04 1.21 1.06 1du6A8 ILE 17 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.68 1du6A8 ILE 17 HD13 0.01 0.00 -0.07 -0.04 0.88 0.79 1du6A8 LEU 18 H -0.16 0.93 0.05 -0.55 8.37 8.65 1du6A8 LEU 18 HA -0.10 0.03 0.39 -0.75 4.35 3.92 1du6A8 LEU 18 HB2 -1.00 0.10 0.11 -0.04 1.64 0.81 1du6A8 LEU 18 HB3 -2.12 -0.02 -0.03 -0.04 1.64 -0.57 1du6A8 LEU 18 HG -0.27 0.22 -0.09 -0.04 1.64 1.46 1du6A8 LEU 18 HD13 -0.56 -0.03 -0.14 -0.04 0.93 0.17 1du6A8 LEU 18 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1du6A8 ASN 19 H -0.05 0.44 -0.31 -0.55 8.53 8.06 1du6A8 ASN 19 HA 0.40 0.05 0.45 -0.75 4.76 4.90 1du6A8 ASN 19 HB2 0.33 0.29 0.26 -0.04 2.88 3.71 1du6A8 ASN 19 HB3 0.23 0.02 0.16 -0.04 2.79 3.16 1du6A8 ASN 19 HD21 0.53 -0.01 0.05 -0.04 7.03 7.56 1du6A8 ASN 19 HD22 0.45 0.04 0.04 -0.04 7.74 8.23 1du6A8 GLU 20 H 0.11 0.61 -0.15 -0.55 8.60 8.63 1du6A8 GLU 20 HA 0.14 0.00 0.45 -0.75 4.29 4.13 1du6A8 GLU 20 HB2 0.08 0.29 0.23 -0.04 2.09 2.65 1du6A8 GLU 20 HB3 0.08 -0.03 -0.01 -0.04 1.99 1.99 1du6A8 GLU 20 HG2 0.09 -0.03 0.05 -0.04 2.34 2.41 1du6A8 GLU 20 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 1du6A8 TYR 21 H 0.16 0.21 -0.64 -0.55 8.29 7.48 1du6A8 TYR 21 HA 0.14 0.05 0.52 -0.75 4.56 4.51 1du6A8 TYR 21 HB2 0.05 -0.01 0.05 -0.04 3.06 3.11 1du6A8 TYR 21 HB3 0.02 -0.06 0.19 -0.04 2.98 3.09 1du6A8 TYR 21 HD2 0.22 -0.01 -0.04 -0.04 7.15 7.29 1du6A8 TYR 21 HE2 -0.08 -0.04 -0.07 -0.04 6.85 6.63 1du6A8 PHE 22 H 0.13 0.72 -0.08 -0.55 8.34 8.57 1du6A8 PHE 22 HA -0.11 0.04 0.43 -0.75 4.62 4.23 1du6A8 PHE 22 HB2 0.07 -0.10 0.05 -0.04 3.15 3.13 1du6A8 PHE 22 HB3 -0.03 0.13 0.20 -0.04 3.06 3.33 1du6A8 PHE 22 HD2 -0.07 -0.04 -0.01 -0.04 7.28 7.12 1du6A8 PHE 22 HE2 -0.06 -0.02 0.01 -0.04 7.38 7.27 1du6A8 PHE 22 HZ 0.47 0.02 0.10 -0.04 7.32 7.86 1du6A8 TYR 23 H -0.15 0.46 0.07 -0.55 8.29 8.11 1du6A8 TYR 23 HA -0.81 0.03 0.34 -0.75 4.56 3.37 1du6A8 TYR 23 HB2 -0.06 0.19 0.19 -0.04 3.06 3.34 1du6A8 TYR 23 HB3 -0.13 -0.02 -0.01 -0.04 2.98 2.77 1du6A8 TYR 23 HD2 -0.07 -0.02 0.01 -0.04 7.15 7.02 1du6A8 TYR 23 HE2 0.22 -0.05 -0.07 -0.04 6.85 6.92 1du6A8 SER 24 H 0.01 0.26 -0.24 -0.55 8.46 7.95 1du6A8 SER 24 HA -0.12 -0.03 0.34 -0.75 4.49 3.92 1du6A8 SER 24 HB2 -0.17 0.17 0.05 -0.04 3.95 3.97 1du6A8 SER 24 HB3 -0.31 -0.09 0.01 -0.04 3.93 3.50 1du6A8 HIS 25 H -0.12 0.22 -1.03 -0.55 8.41 6.93 1du6A8 HIS 25 HA -0.05 0.04 0.76 -0.75 4.63 4.63 1du6A8 HIS 25 HB2 -0.23 0.35 0.18 -0.04 3.26 3.51 1du6A8 HIS 25 HB3 -0.09 -0.09 0.09 -0.04 3.20 3.06 1du6A8 HIS 25 HD2 -0.04 0.15 0.07 -0.04 6.97 7.10 1du6A8 HIS 25 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.67 1du6A8 LEU 26 H -0.14 0.83 -0.12 -0.55 8.37 8.40 1du6A8 LEU 26 HA -0.13 0.03 0.46 -0.75 4.35 3.95 1du6A8 LEU 26 HB2 -0.42 -0.07 0.17 -0.04 1.64 1.28 1du6A8 LEU 26 HB3 -0.14 0.02 0.12 -0.04 1.64 1.60 1du6A8 LEU 26 HG -0.17 -0.02 -0.11 -0.04 1.64 1.30 1du6A8 LEU 26 HD13 -0.23 -0.01 0.09 -0.04 0.93 0.74 1du6A8 LEU 26 HD23 -0.10 -0.03 0.00 -0.04 0.89 0.72 1du6A8 SER 27 H -0.02 0.12 -0.37 -0.55 8.46 7.64 1du6A8 SER 27 HA -0.03 0.08 0.49 -0.75 4.49 4.27 1du6A8 SER 27 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 1du6A8 SER 27 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.91 1du6A8 ASN 28 H 0.05 0.20 -0.45 -0.55 8.53 7.78 1du6A8 ASN 28 HA -0.02 0.07 0.38 -0.75 4.76 4.44 1du6A8 ASN 28 HB2 0.00 -0.03 -0.37 -0.04 2.88 2.43 1du6A8 ASN 28 HB3 0.01 -0.03 0.15 -0.04 2.79 2.88 1du6A8 ASN 28 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 1du6A8 ASN 28 HD22 -0.05 -0.07 0.02 -0.04 7.74 7.60 1du6A8 PRO 29 HA 0.06 0.07 0.52 -0.51 4.44 4.58 1du6A8 PRO 29 HB2 0.43 -0.15 0.16 -0.04 2.28 2.68 1du6A8 PRO 29 HB3 0.33 0.23 0.07 -0.04 2.02 2.61 1du6A8 PRO 29 HG2 0.57 -0.17 0.12 -0.04 2.03 2.51 1du6A8 PRO 29 HG3 0.56 0.06 0.10 -0.04 2.03 2.70 1du6A8 PRO 29 HD2 0.19 0.05 -0.08 -0.04 3.68 3.80 1du6A8 PRO 29 HD3 0.13 0.02 -0.21 -0.04 3.65 3.55 1du6A8 TYR 30 H 0.47 0.14 0.06 -0.55 8.29 8.41 1du6A8 TYR 30 HA 0.07 0.02 0.27 -0.75 4.56 4.16 1du6A8 TYR 30 HB2 0.04 0.09 -0.38 -0.04 3.06 2.77 1du6A8 TYR 30 HB3 0.02 -0.07 0.10 -0.04 2.98 3.00 1du6A8 TYR 30 HD2 0.08 -0.04 -0.01 -0.04 7.15 7.13 1du6A8 TYR 30 HE2 0.08 0.01 -0.01 -0.04 6.85 6.88 1du6A8 PRO 31 HA 0.02 0.04 0.32 -0.51 4.44 4.31 1du6A8 PRO 31 HB2 -0.38 -0.03 0.09 -0.04 2.28 1.92 1du6A8 PRO 31 HB3 -0.10 -0.06 -0.05 -0.04 2.02 1.76 1du6A8 PRO 31 HG2 -1.13 -0.00 -0.04 -0.04 2.03 0.82 1du6A8 PRO 31 HG3 -0.00 0.11 -0.08 -0.04 2.03 2.02 1du6A8 PRO 31 HD2 -0.05 0.08 0.04 -0.04 3.68 3.72 1du6A8 PRO 31 HD3 0.15 0.06 -0.18 -0.04 3.65 3.64 1du6A8 SER 32 H 0.02 0.19 0.31 -0.55 8.46 8.43 1du6A8 SER 32 HA 0.00 0.20 0.43 -0.75 4.49 4.37 1du6A8 SER 32 HB2 0.02 0.21 0.24 -0.04 3.95 4.38 1du6A8 SER 32 HB3 0.00 -0.24 0.17 -0.04 3.93 3.82 1du6A8 GLU 33 H -0.01 0.24 0.18 -0.55 8.60 8.47 1du6A8 GLU 33 HA -0.03 0.09 0.41 -0.75 4.29 4.01 1du6A8 GLU 33 HB2 -0.01 0.01 0.17 -0.04 2.09 2.21 1du6A8 GLU 33 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 1du6A8 GLU 33 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1du6A8 GLU 33 HG3 -0.01 0.01 0.07 -0.04 2.34 2.36 1du6A8 GLU 34 H -0.02 0.10 -0.21 -0.55 8.60 7.93 1du6A8 GLU 34 HA -0.03 0.13 0.43 -0.75 4.29 4.07 1du6A8 GLU 34 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.11 1du6A8 GLU 34 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 1du6A8 GLU 34 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 1du6A8 GLU 34 HG3 -0.02 -0.00 0.09 -0.04 2.34 2.36 1du6A8 ALA 35 H -0.03 0.12 -0.52 -0.55 8.40 7.42 1du6A8 ALA 35 HA -0.06 0.15 0.55 -0.75 4.34 4.23 1du6A8 ALA 35 HB3 0.03 0.03 0.00 -0.04 1.41 1.43 1du6A8 LYS 36 H -0.09 0.76 -0.08 -0.55 8.42 8.46 1du6A8 LYS 36 HA -0.16 0.01 0.30 -0.75 4.32 3.71 1du6A8 LYS 36 HB2 -0.07 -0.14 0.00 -0.04 1.87 1.62 1du6A8 LYS 36 HB3 -0.13 0.17 0.04 -0.04 1.79 1.83 1du6A8 LYS 36 HG2 -0.05 0.01 -0.04 -0.04 1.46 1.34 1du6A8 LYS 36 HG3 -0.06 0.03 0.14 -0.04 1.46 1.53 1du6A8 LYS 36 HD2 -0.04 0.02 -0.30 -0.04 1.69 1.33 1du6A8 LYS 36 HD3 -0.03 -0.09 -0.07 -0.04 1.68 1.45 1du6A8 LYS 36 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.92 1du6A8 LYS 36 HE3 -0.03 0.12 0.17 -0.04 2.99 3.21 1du6A8 GLU 37 H -0.06 0.40 -0.40 -0.55 8.60 8.00 1du6A8 GLU 37 HA -0.04 -0.01 0.38 -0.75 4.29 3.87 1du6A8 GLU 37 HB2 -0.04 0.34 0.15 -0.04 2.09 2.51 1du6A8 GLU 37 HB3 -0.04 0.05 -0.06 -0.04 1.99 1.91 1du6A8 GLU 37 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.26 1du6A8 GLU 37 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.29 1du6A8 GLU 38 H -0.07 0.25 -0.43 -0.55 8.60 7.81 1du6A8 GLU 38 HA -0.07 0.02 0.39 -0.75 4.29 3.87 1du6A8 GLU 38 HB2 -0.12 0.12 0.32 -0.04 2.09 2.37 1du6A8 GLU 38 HB3 -0.14 -0.05 0.02 -0.04 1.99 1.77 1du6A8 GLU 38 HG2 -0.06 -0.07 0.06 -0.04 2.34 2.23 1du6A8 GLU 38 HG3 -0.06 0.12 0.16 -0.04 2.34 2.52 1du6A8 LEU 39 H -0.15 0.69 -0.05 -0.55 8.37 8.31 1du6A8 LEU 39 HA -0.15 0.01 0.35 -0.75 4.35 3.80 1du6A8 LEU 39 HB2 -0.10 0.03 -0.02 -0.04 1.64 1.51 1du6A8 LEU 39 HB3 -0.11 -0.06 -0.02 -0.04 1.64 1.41 1du6A8 LEU 39 HG -0.23 0.27 -0.04 -0.04 1.64 1.60 1du6A8 LEU 39 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 1du6A8 LEU 39 HD23 -0.65 -0.01 -0.07 -0.04 0.89 0.11 1du6A8 ALA 40 H -0.07 0.47 -0.48 -0.55 8.40 7.76 1du6A8 ALA 40 HA -0.03 -0.15 0.16 -0.75 4.34 3.57 1du6A8 ALA 40 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.38 1du6A8 LYS 41 H -0.05 0.51 -0.30 -0.55 8.42 8.03 1du6A8 LYS 41 HA -0.03 0.05 0.42 -0.75 4.32 4.01 1du6A8 LYS 41 HB2 -0.05 0.03 0.19 -0.04 1.87 2.01 1du6A8 LYS 41 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.72 1du6A8 LYS 41 HG2 -0.04 0.30 0.14 -0.04 1.46 1.82 1du6A8 LYS 41 HG3 -0.03 -0.07 0.02 -0.04 1.46 1.34 1du6A8 LYS 41 HD2 -0.03 -0.09 -0.12 -0.04 1.69 1.41 1du6A8 LYS 41 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 1du6A8 LYS 41 HE2 -0.03 0.02 0.03 -0.04 2.99 2.98 1du6A8 LYS 41 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1du6A8 LYS 42 H -0.06 0.37 0.01 -0.55 8.42 8.19 1du6A8 LYS 42 HA -0.04 0.04 0.35 -0.75 4.32 3.91 1du6A8 LYS 42 HB2 -0.08 0.05 0.16 -0.04 1.87 1.97 1du6A8 LYS 42 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.63 1du6A8 LYS 42 HG2 -0.04 -0.02 -0.00 -0.04 1.46 1.35 1du6A8 LYS 42 HG3 -0.04 0.01 0.04 -0.04 1.46 1.43 1du6A8 LYS 42 HD2 -0.09 0.06 -0.03 -0.04 1.69 1.58 1du6A8 LYS 42 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.51 1du6A8 LYS 42 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.87 1du6A8 LYS 42 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1du6A8 CYS 43 H -0.05 0.52 -0.10 -0.55 8.50 8.32 1du6A8 CYS 43 HA -0.03 -0.02 0.39 -0.75 4.58 4.17 1du6A8 CYS 43 HB2 -0.03 -0.02 -0.06 -0.04 2.97 2.81 1du6A8 CYS 43 HB3 -0.02 -0.10 0.03 -0.04 2.97 2.84 1du6A8 GLY 44 H -0.03 0.18 -0.81 -0.55 8.43 7.22 1du6A8 GLY 44 HA2 -0.03 0.05 0.40 -0.51 4.01 3.92 1du6A8 GLY 44 HA3 -0.03 -0.02 0.38 -0.51 4.01 3.83 1du6A8 ILE 45 H -0.03 0.04 -0.44 -0.55 8.25 7.28 1du6A8 ILE 45 HA -0.07 0.26 0.80 -0.75 4.18 4.42 1du6A8 ILE 45 HB 0.01 -0.09 0.16 -0.04 1.89 1.93 1du6A8 ILE 45 HG12 -0.01 0.05 -0.16 -0.04 1.49 1.32 1du6A8 ILE 45 HG13 0.02 -0.09 -0.18 -0.04 1.21 0.92 1du6A8 ILE 45 HG23 -0.04 0.08 -0.12 -0.04 0.93 0.81 1du6A8 ILE 45 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 1du6A8 THR 46 H 0.04 0.20 0.11 -0.55 8.28 8.08 1du6A8 THR 46 HA 0.02 0.22 0.80 -0.75 4.39 4.67 1du6A8 THR 46 HB 0.05 -0.07 0.08 -0.04 4.32 4.33 1du6A8 THR 46 HG23 0.06 0.06 -0.13 -0.04 1.22 1.17 1du6A8 VAL 47 H 0.01 0.33 0.11 -0.55 8.24 8.14 1du6A8 VAL 47 HA 0.02 0.10 0.38 -0.75 4.13 3.87 1du6A8 VAL 47 HB -0.00 0.07 0.11 -0.04 2.12 2.26 1du6A8 VAL 47 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 1du6A8 VAL 47 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.77 1du6A8 SER 48 H 0.04 0.15 -0.41 -0.55 8.46 7.70 1du6A8 SER 48 HA 0.05 0.06 0.34 -0.75 4.49 4.18 1du6A8 SER 48 HB2 0.04 0.07 -0.06 -0.04 3.95 3.97 1du6A8 SER 48 HB3 0.03 0.07 0.05 -0.04 3.93 4.04 1du6A8 GLN 49 H 0.08 0.58 -0.35 -0.55 8.47 8.23 1du6A8 GLN 49 HA 0.12 0.06 0.39 -0.75 4.36 4.18 1du6A8 GLN 49 HB2 0.09 0.01 0.06 -0.04 2.15 2.27 1du6A8 GLN 49 HB3 0.13 -0.03 0.04 -0.04 2.02 2.12 1du6A8 GLN 49 HG2 0.11 -0.10 0.08 -0.04 2.40 2.45 1du6A8 GLN 49 HG3 0.10 -0.21 0.14 -0.04 2.39 2.37 1du6A8 GLN 49 HE21 0.11 -0.03 -0.07 -0.04 6.97 6.94 1du6A8 GLN 49 HE22 0.14 -0.10 -0.10 -0.04 7.69 7.59 1du6A8 VAL 50 H 0.11 0.11 -0.22 -0.55 8.24 7.69 1du6A8 VAL 50 HA 0.38 0.06 0.51 -0.75 4.13 4.33 1du6A8 VAL 50 HB 0.04 -0.03 0.26 -0.04 2.12 2.35 1du6A8 VAL 50 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.70 1du6A8 VAL 50 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 1du6A8 SER 51 H 0.09 1.57 0.33 -0.55 8.46 9.90 1du6A8 SER 51 HA 0.05 0.02 0.27 -0.75 4.49 4.08 1du6A8 SER 51 HB2 0.04 -0.09 -0.33 -0.04 3.95 3.52 1du6A8 SER 51 HB3 0.05 0.03 -0.03 -0.04 3.93 3.95 1du6A8 ASN 52 H 0.14 0.58 -0.45 -0.55 8.53 8.24 1du6A8 ASN 52 HA 0.06 0.04 0.55 -0.75 4.76 4.66 1du6A8 ASN 52 HB2 0.09 0.23 0.16 -0.04 2.88 3.32 1du6A8 ASN 52 HB3 0.04 -0.07 -0.01 -0.04 2.79 2.71 1du6A8 ASN 52 HD21 0.06 0.54 0.13 -0.04 7.03 7.72 1du6A8 ASN 52 HD22 0.03 -0.07 -0.01 -0.04 7.74 7.64 1du6A8 TRP 53 H 0.33 0.36 -0.16 -0.55 7.97 7.95 1du6A8 TRP 53 HA -0.08 -0.05 0.42 -0.75 4.62 4.15 1du6A8 TRP 53 HB2 0.02 0.26 0.31 -0.04 3.23 3.78 1du6A8 TRP 53 HB3 0.08 0.00 0.21 -0.04 3.23 3.48 1du6A8 TRP 53 HD1 -0.06 -0.02 0.04 -0.04 7.22 7.14 1du6A8 TRP 53 HE1 -0.09 0.02 0.05 -0.04 10.20 10.14 1du6A8 TRP 53 HE3 -1.74 0.06 -0.70 -0.04 7.59 5.17 1du6A8 TRP 53 HZ2 -0.13 0.02 -0.09 -0.04 7.44 7.20 1du6A8 TRP 53 HZ3 -1.23 0.01 -0.16 -0.04 7.13 5.71 1du6A8 TRP 53 HH2 -0.14 0.03 -0.10 -0.04 7.19 6.94 1du6A8 PHE 54 H 0.81 0.64 -0.20 -0.55 8.34 9.05 1du6A8 PHE 54 HA 0.12 0.05 0.43 -0.75 4.62 4.47 1du6A8 PHE 54 HB2 0.06 0.08 -0.06 -0.04 3.15 3.19 1du6A8 PHE 54 HB3 -0.02 -0.01 0.03 -0.04 3.06 3.03 1du6A8 PHE 54 HD2 0.16 0.23 -0.01 -0.04 7.28 7.62 1du6A8 PHE 54 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.18 1du6A8 PHE 54 HZ -0.19 -0.03 -0.05 -0.04 7.32 7.00 1du6A8 GLY 55 H 0.12 0.21 -0.56 -0.55 8.43 7.66 1du6A8 GLY 55 HA2 -0.03 0.03 0.43 -0.51 4.01 3.93 1du6A8 GLY 55 HA3 -0.02 0.02 0.39 -0.51 4.01 3.89 1du6A8 ASN 56 H -0.14 0.39 0.00 -0.55 8.53 8.24 1du6A8 ASN 56 HA -0.17 0.19 0.80 -0.75 4.76 4.83 1du6A8 ASN 56 HB2 -0.18 0.02 -0.04 -0.04 2.88 2.64 1du6A8 ASN 56 HB3 -0.12 0.01 0.02 -0.04 2.79 2.66 1du6A8 ASN 56 HD21 -0.24 0.04 -0.05 -0.04 7.03 6.74 1du6A8 ASN 56 HD22 -0.22 -0.01 0.02 -0.04 7.74 7.50 1du6A8 LYS 57 H -0.45 0.17 0.14 -0.55 8.42 7.73 1du6A8 LYS 57 HA -0.56 0.02 0.32 -0.75 4.32 3.35 1du6A8 LYS 57 HB2 -0.99 -0.09 0.25 -0.04 1.87 1.00 1du6A8 LYS 57 HB3 -2.49 0.09 0.04 -0.04 1.79 -0.61 1du6A8 LYS 57 HG2 -1.06 0.01 0.08 -0.04 1.46 0.45 1du6A8 LYS 57 HG3 -0.59 -0.01 0.09 -0.04 1.46 0.91 1du6A8 LYS 57 HD2 -0.92 -0.03 0.07 -0.04 1.69 0.77 1du6A8 LYS 57 HD3 -1.00 -0.01 0.03 -0.04 1.68 0.65 1du6A8 LYS 57 HE2 -0.18 0.03 0.03 -0.04 2.99 2.83 1du6A8 LYS 57 HE3 -0.27 -0.00 0.03 -0.04 2.99 2.71 1du6A8 ARG 58 H -0.53 0.13 -0.81 -0.55 8.46 6.69 1du6A8 ARG 58 HA -1.33 0.03 0.41 -0.75 4.34 2.69 1du6A8 ARG 58 HB2 -0.29 -0.18 0.20 -0.04 1.90 1.58 1du6A8 ARG 58 HB3 -0.26 0.23 0.03 -0.04 1.80 1.76 1du6A8 ARG 58 HG2 -0.74 -0.04 0.02 -0.04 1.67 0.87 1du6A8 ARG 58 HG3 -0.33 -0.11 0.04 -0.04 1.67 1.23 1du6A8 ARG 58 HD2 -0.12 -0.03 0.00 -0.04 3.22 3.03 1du6A8 ARG 58 HD3 -0.01 0.05 -0.12 -0.04 3.22 3.10 1du6A8 ILE 59 H -0.34 0.46 -0.28 -0.55 8.25 7.54 1du6A8 ILE 59 HA -0.89 0.07 0.52 -0.75 4.18 3.13 1du6A8 ILE 59 HB -0.19 0.07 0.12 -0.04 1.89 1.84 1du6A8 ILE 59 HG12 -0.08 0.03 0.04 -0.04 1.49 1.44 1du6A8 ILE 59 HG13 -0.16 -0.04 0.03 -0.04 1.21 1.00 1du6A8 ILE 59 HG23 -0.23 0.01 -0.05 -0.04 0.93 0.62 1du6A8 ILE 59 HD13 -0.86 -0.03 0.00 -0.04 0.88 -0.04 1du6A8 ARG 60 H -0.30 0.34 -1.31 -0.55 8.46 6.65 1du6A8 ARG 60 HA -0.17 0.08 0.47 -0.75 4.34 3.96 1du6A8 ARG 60 HB2 -0.29 -0.07 0.11 -0.04 1.90 1.60 1du6A8 ARG 60 HB3 -0.07 0.08 0.12 -0.04 1.80 1.89 1du6A8 ARG 60 HG2 0.14 -0.01 0.17 -0.04 1.67 1.93 1du6A8 ARG 60 HG3 -0.04 -0.00 0.12 -0.04 1.67 1.70 1du6A8 ARG 60 HD2 -0.13 -0.04 0.03 -0.04 3.22 3.04 1du6A8 ARG 60 HD3 -0.24 0.01 0.08 -0.04 3.22 3.03 1du6A8 TYR 61 H -0.70 0.06 -0.86 -0.55 8.29 6.24 1du6A8 TYR 61 HA 0.28 0.16 0.66 -0.75 4.56 4.90 1du6A8 TYR 61 HB2 0.12 0.00 0.07 -0.04 3.06 3.22 1du6A8 TYR 61 HB3 0.27 0.05 0.05 -0.04 2.98 3.30 1du6A8 TYR 61 HD2 0.31 -0.02 -0.04 -0.04 7.15 7.36 1du6A8 TYR 61 HE2 0.22 0.06 -0.03 -0.04 6.85 7.06 1du6A8 LYS 62 H 0.46 0.08 -0.06 -0.55 8.42 8.35 1du6A8 LYS 62 HA 0.05 0.14 0.47 -0.75 4.32 4.23 1du6A8 LYS 62 HB2 0.12 -0.03 -0.28 -0.04 1.87 1.63 1du6A8 LYS 62 HB3 0.10 -0.03 0.20 -0.04 1.79 2.02 1du6A8 LYS 62 HG2 0.04 -0.05 0.04 -0.04 1.46 1.45 1du6A8 LYS 62 HG3 0.04 0.08 0.17 -0.04 1.46 1.71 1du6A8 LYS 62 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 1du6A8 LYS 62 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1du6A8 LYS 62 HE2 0.01 -0.07 0.03 -0.04 2.99 2.92 1du6A8 LYS 62 HE3 0.03 0.28 0.12 -0.04 2.99 3.39 1du6A8 LYS 63 H -0.03 0.27 0.03 -0.55 8.42 8.13 1du6A8 LYS 63 HA 0.06 0.16 0.52 -0.75 4.32 4.30 1du6A8 LYS 63 HB2 0.31 -0.01 -0.32 -0.04 1.87 1.81 1du6A8 LYS 63 HB3 0.11 0.00 0.11 -0.04 1.79 1.98 1du6A8 LYS 63 HG2 0.13 -0.02 0.10 -0.04 1.46 1.63 1du6A8 LYS 63 HG3 0.08 0.05 0.17 -0.04 1.46 1.72 1du6A8 LYS 63 HD2 0.15 0.17 0.08 -0.04 1.69 2.05 1du6A8 LYS 63 HD3 0.16 -0.02 0.03 -0.04 1.68 1.81 1du6A8 LYS 63 HE2 0.06 -0.01 0.04 -0.04 2.99 3.04 1du6A8 LYS 63 HE3 0.07 -0.03 0.05 -0.04 2.99 3.03 1du6A8 ASN 64 H 0.03 0.14 0.07 -0.55 8.53 8.23 1du6A8 ASN 64 HA -0.01 0.04 0.23 -0.75 4.76 4.27 1du6A8 ASN 64 HB2 -0.09 -0.00 -0.11 -0.04 2.88 2.63 1du6A8 ASN 64 HB3 -0.07 0.23 0.09 -0.04 2.79 3.00 1du6A8 ASN 64 HD21 -0.10 0.05 0.01 -0.04 7.03 6.95 1du6A8 ASN 64 HD22 -0.06 -0.03 0.02 -0.04 7.74 7.63