============================================================================= 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 11.652 18.920 -21.310 -99.200 -91.000 HIS 9 0.900 10.669 9.316 -5.110 -99.200 -91.000 TYR 21 0.840 -6.948 -1.821 -6.039 -99.200 -91.000 PHE 22 1.000 -4.815 -3.957 -14.141 -99.200 -91.000 TYR 23 0.840 -1.439 -8.404 -13.418 -99.200 -91.000 HIS 25 0.900 -10.064 -6.113 -6.623 -99.200 -91.000 TYR 30 0.840 -13.047 0.083 -15.889 -99.200 -91.000 TRP 53 1.040 0.466 1.142 -12.526 -99.200 -91.000 TRP6 53 1.020 -1.066 -0.650 -12.627 -99.200 -91.000 PHE 54 1.000 -4.445 1.340 -10.556 -99.200 -91.000 TYR 61 0.840 -3.908 -7.782 -17.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du6A18 SER 1 HA -0.02 -0.13 0.20 -0.75 4.49 3.79 1du6A18 SER 1 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 1du6A18 SER 1 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.96 1du6A18 SER 2 H -0.02 0.04 0.04 -0.55 8.46 7.98 1du6A18 SER 2 HA -0.01 -0.09 0.43 -0.75 4.49 4.06 1du6A18 SER 2 HB2 -0.01 -0.04 -0.10 -0.04 3.95 3.75 1du6A18 SER 2 HB3 -0.01 0.24 0.10 -0.04 3.93 4.22 1du6A18 GLY 3 H -0.00 0.04 0.12 -0.55 8.43 8.04 1du6A18 GLY 3 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 1du6A18 GLY 3 HA3 0.03 0.03 0.42 -0.51 4.01 3.97 1du6A18 HIS 4 H 0.11 0.10 0.13 -0.55 8.41 8.21 1du6A18 HIS 4 HA -0.00 0.16 0.73 -0.75 4.63 4.77 1du6A18 HIS 4 HB2 0.00 -0.10 0.09 -0.04 3.26 3.21 1du6A18 HIS 4 HB3 0.00 0.08 0.15 -0.04 3.20 3.38 1du6A18 HIS 4 HD2 0.00 -0.04 -0.00 -0.04 6.97 6.88 1du6A18 HIS 4 HE1 0.00 -0.02 0.02 -0.04 7.75 7.70 1du6A18 ILE 5 H 0.04 0.26 -0.49 -0.55 8.25 7.51 1du6A18 ILE 5 HA 0.02 0.12 0.34 -0.75 4.18 3.90 1du6A18 ILE 5 HB -0.00 0.11 -0.13 -0.04 1.89 1.82 1du6A18 ILE 5 HG12 0.02 0.13 0.11 -0.04 1.49 1.71 1du6A18 ILE 5 HG13 0.01 -0.06 0.16 -0.04 1.21 1.28 1du6A18 ILE 5 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 1du6A18 ILE 5 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.86 1du6A18 GLU 6 H 0.02 0.17 0.12 -0.55 8.60 8.37 1du6A18 GLU 6 HA 0.04 0.17 0.63 -0.75 4.29 4.38 1du6A18 GLU 6 HB2 0.03 0.07 0.07 -0.04 2.09 2.22 1du6A18 GLU 6 HB3 0.03 -0.10 0.15 -0.04 1.99 2.03 1du6A18 GLU 6 HG2 0.03 -0.06 -0.11 -0.04 2.34 2.16 1du6A18 GLU 6 HG3 0.04 0.39 -0.56 -0.04 2.34 2.17 1du6A18 GLY 7 H 0.03 0.06 0.06 -0.55 8.43 8.03 1du6A18 GLY 7 HA2 0.00 0.28 0.92 -0.51 4.01 4.70 1du6A18 GLY 7 HA3 0.01 -0.05 0.37 -0.51 4.01 3.83 1du6A18 ARG 8 H -0.04 0.18 0.05 -0.55 8.46 8.10 1du6A18 ARG 8 HA 0.02 0.10 0.64 -0.75 4.34 4.33 1du6A18 ARG 8 HB2 -0.06 -0.02 0.10 -0.04 1.90 1.88 1du6A18 ARG 8 HB3 -0.01 0.04 0.07 -0.04 1.80 1.86 1du6A18 ARG 8 HG2 -0.02 0.03 -0.10 -0.04 1.67 1.54 1du6A18 ARG 8 HG3 -0.01 0.19 -0.91 -0.04 1.67 0.89 1du6A18 ARG 8 HD2 -0.07 -0.09 0.06 -0.04 3.22 3.08 1du6A18 ARG 8 HD3 -0.06 0.02 -0.00 -0.04 3.22 3.14 1du6A18 HIS 9 H 0.09 0.24 0.01 -0.55 8.41 8.21 1du6A18 HIS 9 HA 0.01 0.07 0.64 -0.75 4.63 4.59 1du6A18 HIS 9 HB2 0.01 -0.07 -0.18 -0.04 3.26 2.98 1du6A18 HIS 9 HB3 0.01 0.00 0.05 -0.04 3.20 3.22 1du6A18 HIS 9 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.90 1du6A18 HIS 9 HE1 0.00 -0.01 0.06 -0.04 7.75 7.75 1du6A18 MET 10 H 0.16 0.17 0.07 -0.55 8.47 8.32 1du6A18 MET 10 HA 0.05 0.08 0.48 -0.75 4.52 4.37 1du6A18 MET 10 HB2 0.07 -0.03 -0.16 -0.04 2.15 1.99 1du6A18 MET 10 HB3 0.05 -0.04 0.23 -0.04 2.03 2.23 1du6A18 MET 10 HG2 0.07 0.19 0.33 -0.04 2.63 3.17 1du6A18 MET 10 HG3 0.09 -0.00 -0.01 -0.04 2.56 2.60 1du6A18 MET 10 HE3 0.09 -0.01 0.00 -0.04 2.10 2.15 1du6A18 ASN 11 H 0.07 0.08 0.10 -0.55 8.53 8.23 1du6A18 ASN 11 HA 0.03 0.08 0.41 -0.75 4.76 4.52 1du6A18 ASN 11 HB2 -0.01 0.01 -0.38 -0.04 2.88 2.45 1du6A18 ASN 11 HB3 -0.01 -0.21 0.06 -0.04 2.79 2.60 1du6A18 ASN 11 HD21 -0.02 -0.15 0.07 -0.04 7.03 6.89 1du6A18 ASN 11 HD22 -0.02 0.15 0.07 -0.04 7.74 7.89 1du6A18 LYS 12 H 0.01 0.16 0.16 -0.55 8.42 8.21 1du6A18 LYS 12 HA 0.02 0.17 0.49 -0.75 4.32 4.24 1du6A18 LYS 12 HB2 0.01 0.06 0.16 -0.04 1.87 2.07 1du6A18 LYS 12 HB3 0.01 -0.12 0.26 -0.04 1.79 1.90 1du6A18 LYS 12 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 1du6A18 LYS 12 HG3 0.01 0.02 -0.15 -0.04 1.46 1.30 1du6A18 LYS 12 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1du6A18 LYS 12 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1du6A18 LYS 12 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1du6A18 LYS 12 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 1du6A18 GLN 13 H -0.00 0.17 0.11 -0.55 8.47 8.21 1du6A18 GLN 13 HA -0.00 0.19 0.59 -0.75 4.36 4.38 1du6A18 GLN 13 HB2 -0.01 0.03 0.11 -0.04 2.15 2.25 1du6A18 GLN 13 HB3 -0.01 0.00 0.15 -0.04 2.02 2.12 1du6A18 GLN 13 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.33 1du6A18 GLN 13 HG3 -0.00 0.06 0.03 -0.04 2.39 2.43 1du6A18 GLN 13 HE21 0.00 0.03 -0.11 -0.04 6.97 6.85 1du6A18 GLN 13 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.68 1du6A18 ALA 14 H -0.01 0.15 -0.86 -0.55 8.40 7.13 1du6A18 ALA 14 HA -0.05 0.08 0.35 -0.75 4.34 3.97 1du6A18 ALA 14 HB3 -0.04 0.12 0.00 -0.04 1.41 1.46 1du6A18 THR 15 H -0.03 0.42 -0.08 -0.55 8.28 8.04 1du6A18 THR 15 HA -0.21 0.05 0.35 -0.75 4.39 3.84 1du6A18 THR 15 HB 0.02 0.08 0.08 -0.04 4.32 4.45 1du6A18 THR 15 HG23 0.14 0.00 -0.03 -0.04 1.22 1.30 1du6A18 GLU 16 H -0.04 0.12 -0.88 -0.55 8.60 7.26 1du6A18 GLU 16 HA -0.03 0.10 0.57 -0.75 4.29 4.17 1du6A18 GLU 16 HB2 -0.02 0.10 0.16 -0.04 2.09 2.29 1du6A18 GLU 16 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 1du6A18 GLU 16 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1du6A18 GLU 16 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1du6A18 ILE 17 H -0.05 0.39 -0.05 -0.55 8.25 7.99 1du6A18 ILE 17 HA 0.00 0.05 0.43 -0.75 4.18 3.91 1du6A18 ILE 17 HB -0.06 0.17 0.28 -0.04 1.89 2.24 1du6A18 ILE 17 HG12 -0.03 0.12 -0.11 -0.04 1.49 1.43 1du6A18 ILE 17 HG13 -0.03 -0.00 -0.07 -0.04 1.21 1.06 1du6A18 ILE 17 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 1du6A18 ILE 17 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.79 1du6A18 LEU 18 H -0.17 0.67 -0.11 -0.55 8.37 8.22 1du6A18 LEU 18 HA 0.04 0.06 0.41 -0.75 4.35 4.11 1du6A18 LEU 18 HB2 -0.91 0.11 0.06 -0.04 1.64 0.86 1du6A18 LEU 18 HB3 -1.70 -0.00 -0.02 -0.04 1.64 -0.12 1du6A18 LEU 18 HG -0.25 0.19 -0.11 -0.04 1.64 1.42 1du6A18 LEU 18 HD13 -0.55 -0.02 -0.12 -0.04 0.93 0.21 1du6A18 LEU 18 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1du6A18 ASN 19 H -0.15 0.33 -0.37 -0.55 8.53 7.80 1du6A18 ASN 19 HA 0.27 0.07 0.50 -0.75 4.76 4.83 1du6A18 ASN 19 HB2 0.03 0.27 0.23 -0.04 2.88 3.38 1du6A18 ASN 19 HB3 -0.08 0.01 0.17 -0.04 2.79 2.85 1du6A18 ASN 19 HD21 0.43 0.01 0.04 -0.04 7.03 7.46 1du6A18 ASN 19 HD22 -0.09 0.01 0.02 -0.04 7.74 7.64 1du6A18 GLU 20 H 0.01 0.81 -0.08 -0.55 8.60 8.79 1du6A18 GLU 20 HA 0.03 0.01 0.45 -0.75 4.29 4.03 1du6A18 GLU 20 HB2 0.04 0.19 0.19 -0.04 2.09 2.47 1du6A18 GLU 20 HB3 0.06 -0.04 -0.00 -0.04 1.99 1.97 1du6A18 GLU 20 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.30 1du6A18 GLU 20 HG3 -0.01 0.03 0.06 -0.04 2.34 2.37 1du6A18 TYR 21 H 0.21 0.21 -0.61 -0.55 8.29 7.54 1du6A18 TYR 21 HA 0.19 0.05 0.50 -0.75 4.56 4.54 1du6A18 TYR 21 HB2 0.10 0.02 0.08 -0.04 3.06 3.22 1du6A18 TYR 21 HB3 0.15 -0.04 0.16 -0.04 2.98 3.22 1du6A18 TYR 21 HD2 0.30 0.01 -0.06 -0.04 7.15 7.35 1du6A18 TYR 21 HE2 -0.10 -0.04 -0.07 -0.04 6.85 6.60 1du6A18 PHE 22 H 0.37 0.49 -0.27 -0.55 8.34 8.37 1du6A18 PHE 22 HA 0.22 0.07 0.42 -0.75 4.62 4.57 1du6A18 PHE 22 HB2 0.31 -0.05 0.07 -0.04 3.15 3.44 1du6A18 PHE 22 HB3 0.47 -0.03 0.23 -0.04 3.06 3.70 1du6A18 PHE 22 HD2 0.62 -0.04 -0.01 -0.04 7.28 7.81 1du6A18 PHE 22 HE2 0.11 0.03 0.02 -0.04 7.38 7.50 1du6A18 PHE 22 HZ 0.33 0.17 0.13 -0.04 7.32 7.90 1du6A18 TYR 23 H 0.52 0.57 0.05 -0.55 8.29 8.88 1du6A18 TYR 23 HA -0.32 0.05 0.34 -0.75 4.56 3.88 1du6A18 TYR 23 HB2 0.05 0.14 0.19 -0.04 3.06 3.40 1du6A18 TYR 23 HB3 -0.02 -0.03 -0.01 -0.04 2.98 2.88 1du6A18 TYR 23 HD2 0.17 -0.04 0.04 -0.04 7.15 7.28 1du6A18 TYR 23 HE2 0.28 -0.00 0.00 -0.04 6.85 7.08 1du6A18 SER 24 H 0.10 0.29 -0.21 -0.55 8.46 8.10 1du6A18 SER 24 HA -0.08 -0.04 0.33 -0.75 4.49 3.95 1du6A18 SER 24 HB2 -0.24 -0.10 0.05 -0.04 3.95 3.62 1du6A18 SER 24 HB3 -0.04 0.10 0.18 -0.04 3.93 4.12 1du6A18 HIS 25 H -0.04 0.21 -1.12 -0.55 8.41 6.91 1du6A18 HIS 25 HA -0.05 0.03 0.76 -0.75 4.63 4.61 1du6A18 HIS 25 HB2 -0.20 0.39 0.14 -0.04 3.26 3.55 1du6A18 HIS 25 HB3 -0.08 -0.08 0.02 -0.04 3.20 3.02 1du6A18 HIS 25 HD2 -0.33 0.14 0.05 -0.04 6.97 6.79 1du6A18 HIS 25 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.66 1du6A18 LEU 26 H -0.14 0.78 -0.13 -0.55 8.37 8.34 1du6A18 LEU 26 HA -0.31 0.09 0.45 -0.75 4.35 3.82 1du6A18 LEU 26 HB2 -0.54 -0.09 0.19 -0.04 1.64 1.16 1du6A18 LEU 26 HB3 -0.29 -0.00 0.14 -0.04 1.64 1.45 1du6A18 LEU 26 HG -0.35 -0.02 -0.13 -0.04 1.64 1.10 1du6A18 LEU 26 HD13 -0.51 -0.00 0.11 -0.04 0.93 0.49 1du6A18 LEU 26 HD23 -0.85 -0.03 0.00 -0.04 0.89 -0.02 1du6A18 SER 27 H -0.06 0.07 -0.38 -0.55 8.46 7.56 1du6A18 SER 27 HA -0.07 0.11 0.54 -0.75 4.49 4.33 1du6A18 SER 27 HB2 -0.05 0.00 0.07 -0.04 3.95 3.93 1du6A18 SER 27 HB3 -0.02 0.00 -0.05 -0.04 3.93 3.82 1du6A18 ASN 28 H 0.04 0.12 -0.39 -0.55 8.53 7.76 1du6A18 ASN 28 HA -0.07 0.16 0.62 -0.75 4.76 4.71 1du6A18 ASN 28 HB2 -0.03 -0.08 0.18 -0.04 2.88 2.91 1du6A18 ASN 28 HB3 -0.05 0.06 -0.06 -0.04 2.79 2.71 1du6A18 ASN 28 HD21 -0.03 -0.03 0.19 -0.04 7.03 7.11 1du6A18 ASN 28 HD22 0.10 -0.01 0.03 -0.04 7.74 7.82 1du6A18 PRO 29 HA 0.22 0.06 0.53 -0.51 4.44 4.74 1du6A18 PRO 29 HB2 0.90 -0.12 0.22 -0.04 2.28 3.24 1du6A18 PRO 29 HB3 0.40 0.23 0.02 -0.04 2.02 2.62 1du6A18 PRO 29 HG2 0.61 -0.05 -0.01 -0.04 2.03 2.53 1du6A18 PRO 29 HG3 0.33 0.06 0.09 -0.04 2.03 2.47 1du6A18 PRO 29 HD2 0.20 0.04 -0.17 -0.04 3.68 3.71 1du6A18 PRO 29 HD3 0.09 0.01 -0.62 -0.04 3.65 3.10 1du6A18 TYR 30 H 0.27 0.37 -0.64 -0.55 8.29 7.74 1du6A18 TYR 30 HA 0.11 0.25 0.80 -0.75 4.56 4.97 1du6A18 TYR 30 HB2 0.04 -0.00 0.05 -0.04 3.06 3.11 1du6A18 TYR 30 HB3 0.04 -0.08 0.05 -0.04 2.98 2.95 1du6A18 TYR 30 HD2 0.09 -0.09 -0.45 -0.04 7.15 6.66 1du6A18 TYR 30 HE2 0.08 0.02 -0.08 -0.04 6.85 6.83 1du6A18 PRO 31 HA 0.04 -0.03 0.38 -0.51 4.44 4.33 1du6A18 PRO 31 HB2 -0.21 -0.10 -0.01 -0.04 2.28 1.93 1du6A18 PRO 31 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.98 1du6A18 PRO 31 HG2 -0.24 -0.01 0.04 -0.04 2.03 1.78 1du6A18 PRO 31 HG3 -0.91 0.04 -0.03 -0.04 2.03 1.08 1du6A18 PRO 31 HD2 0.11 0.27 0.16 -0.04 3.68 4.17 1du6A18 PRO 31 HD3 0.16 0.14 -0.43 -0.04 3.65 3.47 1du6A18 SER 32 H 0.03 0.17 0.29 -0.55 8.46 8.40 1du6A18 SER 32 HA 0.01 0.24 0.45 -0.75 4.49 4.43 1du6A18 SER 32 HB2 0.03 0.18 0.22 -0.04 3.95 4.34 1du6A18 SER 32 HB3 0.01 -0.22 0.19 -0.04 3.93 3.87 1du6A18 GLU 33 H -0.00 0.24 0.17 -0.55 8.60 8.46 1du6A18 GLU 33 HA -0.02 0.10 0.40 -0.75 4.29 4.01 1du6A18 GLU 33 HB2 -0.00 0.00 0.16 -0.04 2.09 2.21 1du6A18 GLU 33 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.97 1du6A18 GLU 33 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 1du6A18 GLU 33 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1du6A18 GLU 34 H -0.01 0.08 -0.21 -0.55 8.60 7.91 1du6A18 GLU 34 HA -0.02 0.14 0.43 -0.75 4.29 4.08 1du6A18 GLU 34 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 1du6A18 GLU 34 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1du6A18 GLU 34 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.27 1du6A18 GLU 34 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 1du6A18 ALA 35 H -0.02 0.06 -0.43 -0.55 8.40 7.46 1du6A18 ALA 35 HA -0.06 0.15 0.53 -0.75 4.34 4.20 1du6A18 ALA 35 HB3 0.02 0.03 0.02 -0.04 1.41 1.43 1du6A18 LYS 36 H -0.08 0.79 -0.10 -0.55 8.42 8.48 1du6A18 LYS 36 HA -0.16 0.01 0.30 -0.75 4.32 3.72 1du6A18 LYS 36 HB2 -0.05 -0.13 0.00 -0.04 1.87 1.65 1du6A18 LYS 36 HB3 -0.08 0.19 0.03 -0.04 1.79 1.88 1du6A18 LYS 36 HG2 -0.03 -0.00 -0.06 -0.04 1.46 1.32 1du6A18 LYS 36 HG3 -0.05 0.01 0.12 -0.04 1.46 1.50 1du6A18 LYS 36 HD2 -0.04 0.02 -0.32 -0.04 1.69 1.30 1du6A18 LYS 36 HD3 -0.02 -0.08 -0.08 -0.04 1.68 1.45 1du6A18 LYS 36 HE2 -0.02 0.15 0.15 -0.04 2.99 3.24 1du6A18 LYS 36 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 1du6A18 GLU 37 H -0.06 0.39 -0.44 -0.55 8.60 7.94 1du6A18 GLU 37 HA -0.05 -0.02 0.38 -0.75 4.29 3.85 1du6A18 GLU 37 HB2 -0.04 0.35 0.16 -0.04 2.09 2.52 1du6A18 GLU 37 HB3 -0.04 0.05 -0.06 -0.04 1.99 1.90 1du6A18 GLU 37 HG2 -0.03 -0.07 0.06 -0.04 2.34 2.27 1du6A18 GLU 37 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.30 1du6A18 GLU 38 H -0.09 0.26 -0.44 -0.55 8.60 7.79 1du6A18 GLU 38 HA -0.08 0.03 0.42 -0.75 4.29 3.91 1du6A18 GLU 38 HB2 -0.15 0.13 0.31 -0.04 2.09 2.35 1du6A18 GLU 38 HB3 -0.17 -0.04 0.00 -0.04 1.99 1.74 1du6A18 GLU 38 HG2 -0.06 -0.06 0.06 -0.04 2.34 2.23 1du6A18 GLU 38 HG3 -0.06 0.24 0.15 -0.04 2.34 2.63 1du6A18 LEU 39 H -0.19 0.71 -0.01 -0.55 8.37 8.32 1du6A18 LEU 39 HA -0.18 0.03 0.31 -0.75 4.35 3.75 1du6A18 LEU 39 HB2 -0.13 0.02 -0.02 -0.04 1.64 1.47 1du6A18 LEU 39 HB3 -0.11 -0.04 -0.03 -0.04 1.64 1.42 1du6A18 LEU 39 HG -0.31 0.23 -0.11 -0.04 1.64 1.41 1du6A18 LEU 39 HD13 -0.28 -0.00 -0.11 -0.04 0.93 0.49 1du6A18 LEU 39 HD23 -0.86 -0.01 -0.08 -0.04 0.89 -0.10 1du6A18 ALA 40 H -0.08 0.51 -0.48 -0.55 8.40 7.80 1du6A18 ALA 40 HA -0.04 -0.13 0.17 -0.75 4.34 3.59 1du6A18 ALA 40 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 1du6A18 LYS 41 H -0.06 0.53 -0.14 -0.55 8.42 8.19 1du6A18 LYS 41 HA -0.04 0.03 0.43 -0.75 4.32 3.99 1du6A18 LYS 41 HB2 -0.05 0.14 0.18 -0.04 1.87 2.10 1du6A18 LYS 41 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.69 1du6A18 LYS 41 HG2 -0.04 0.04 0.04 -0.04 1.46 1.47 1du6A18 LYS 41 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.39 1du6A18 LYS 41 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1du6A18 LYS 41 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.49 1du6A18 LYS 41 HE2 -0.04 -0.20 0.03 -0.04 2.99 2.74 1du6A18 LYS 41 HE3 -0.04 0.09 0.07 -0.04 2.99 3.08 1du6A18 LYS 42 H -0.07 0.55 -0.11 -0.55 8.42 8.24 1du6A18 LYS 42 HA -0.05 0.01 0.33 -0.75 4.32 3.86 1du6A18 LYS 42 HB2 -0.10 0.09 0.12 -0.04 1.87 1.93 1du6A18 LYS 42 HB3 -0.08 -0.03 -0.02 -0.04 1.79 1.62 1du6A18 LYS 42 HG2 -0.09 -0.02 -0.04 -0.04 1.46 1.27 1du6A18 LYS 42 HG3 -0.05 -0.02 0.00 -0.04 1.46 1.35 1du6A18 LYS 42 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.57 1du6A18 LYS 42 HD3 -0.06 0.00 0.00 -0.04 1.68 1.58 1du6A18 LYS 42 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 1du6A18 LYS 42 HE3 -0.15 0.00 -0.18 -0.04 2.99 2.62 1du6A18 CYS 43 H -0.05 0.52 -0.22 -0.55 8.50 8.20 1du6A18 CYS 43 HA -0.03 0.08 0.66 -0.75 4.58 4.52 1du6A18 CYS 43 HB2 -0.04 -0.04 -0.10 -0.04 2.97 2.76 1du6A18 CYS 43 HB3 -0.03 -0.10 -0.03 -0.04 2.97 2.77 1du6A18 GLY 44 H -0.04 0.21 -0.43 -0.55 8.43 7.62 1du6A18 GLY 44 HA2 -0.03 0.01 0.36 -0.51 4.01 3.84 1du6A18 GLY 44 HA3 -0.04 -0.01 0.40 -0.51 4.01 3.85 1du6A18 ILE 45 H -0.03 0.23 -0.21 -0.55 8.25 7.69 1du6A18 ILE 45 HA -0.05 0.24 0.82 -0.75 4.18 4.44 1du6A18 ILE 45 HB -0.01 -0.06 0.15 -0.04 1.89 1.93 1du6A18 ILE 45 HG12 -0.03 0.06 -0.15 -0.04 1.49 1.34 1du6A18 ILE 45 HG13 -0.01 -0.08 -0.14 -0.04 1.21 0.94 1du6A18 ILE 45 HG23 -0.03 0.07 -0.27 -0.04 0.93 0.66 1du6A18 ILE 45 HD13 0.00 0.00 -0.10 -0.04 0.88 0.75 1du6A18 THR 46 H -0.00 0.23 0.11 -0.55 8.28 8.08 1du6A18 THR 46 HA -0.01 0.19 0.74 -0.75 4.39 4.56 1du6A18 THR 46 HB 0.00 -0.06 0.08 -0.04 4.32 4.30 1du6A18 THR 46 HG23 -0.01 0.05 -0.19 -0.04 1.22 1.03 1du6A18 VAL 47 H -0.00 0.31 0.11 -0.55 8.24 8.11 1du6A18 VAL 47 HA 0.01 0.10 0.39 -0.75 4.13 3.88 1du6A18 VAL 47 HB -0.01 0.06 0.12 -0.04 2.12 2.25 1du6A18 VAL 47 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 1du6A18 VAL 47 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.77 1du6A18 SER 48 H 0.02 0.14 -0.38 -0.55 8.46 7.70 1du6A18 SER 48 HA 0.05 0.06 0.35 -0.75 4.49 4.19 1du6A18 SER 48 HB2 0.03 0.09 -0.02 -0.04 3.95 4.02 1du6A18 SER 48 HB3 0.02 0.05 0.06 -0.04 3.93 4.03 1du6A18 GLN 49 H 0.05 0.52 -0.35 -0.55 8.47 8.15 1du6A18 GLN 49 HA 0.10 0.09 0.43 -0.75 4.36 4.22 1du6A18 GLN 49 HB2 0.05 -0.03 0.09 -0.04 2.15 2.23 1du6A18 GLN 49 HB3 0.07 0.04 0.12 -0.04 2.02 2.21 1du6A18 GLN 49 HG2 0.04 -0.13 0.11 -0.04 2.40 2.38 1du6A18 GLN 49 HG3 0.02 -0.29 0.19 -0.04 2.39 2.28 1du6A18 GLN 49 HE21 0.07 -0.04 0.07 -0.04 6.97 7.03 1du6A18 GLN 49 HE22 0.07 0.05 0.07 -0.04 7.69 7.84 1du6A18 VAL 50 H 0.10 0.09 -0.19 -0.55 8.24 7.69 1du6A18 VAL 50 HA 0.38 0.07 0.55 -0.75 4.13 4.38 1du6A18 VAL 50 HB 0.06 -0.05 0.25 -0.04 2.12 2.33 1du6A18 VAL 50 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.75 1du6A18 VAL 50 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.80 1du6A18 SER 51 H 0.10 1.76 0.36 -0.55 8.46 10.14 1du6A18 SER 51 HA 0.09 0.02 0.29 -0.75 4.49 4.13 1du6A18 SER 51 HB2 0.05 -0.11 -0.34 -0.04 3.95 3.51 1du6A18 SER 51 HB3 0.06 0.04 -0.01 -0.04 3.93 3.98 1du6A18 ASN 52 H 0.13 0.52 -0.42 -0.55 8.53 8.21 1du6A18 ASN 52 HA 0.06 0.05 0.55 -0.75 4.76 4.66 1du6A18 ASN 52 HB2 0.08 0.35 0.16 -0.04 2.88 3.44 1du6A18 ASN 52 HB3 0.05 -0.01 -0.05 -0.04 2.79 2.75 1du6A18 ASN 52 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.97 1du6A18 ASN 52 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1du6A18 TRP 53 H 0.32 0.30 -0.17 -0.55 7.97 7.87 1du6A18 TRP 53 HA -0.10 -0.01 0.44 -0.75 4.62 4.19 1du6A18 TRP 53 HB2 -0.01 0.28 0.32 -0.04 3.23 3.77 1du6A18 TRP 53 HB3 -0.05 -0.05 0.24 -0.04 3.23 3.32 1du6A18 TRP 53 HD1 -0.08 0.02 0.04 -0.04 7.22 7.15 1du6A18 TRP 53 HE1 -0.11 -0.01 0.01 -0.04 10.20 10.05 1du6A18 TRP 53 HE3 -1.85 0.05 -0.44 -0.04 7.59 5.30 1du6A18 TRP 53 HZ2 -0.09 0.00 -0.07 -0.04 7.44 7.24 1du6A18 TRP 53 HZ3 -1.34 0.06 -0.15 -0.04 7.13 5.67 1du6A18 TRP 53 HH2 0.12 0.02 -0.10 -0.04 7.19 7.18 1du6A18 PHE 54 H 0.82 0.55 -0.04 -0.55 8.34 9.12 1du6A18 PHE 54 HA 0.04 0.05 0.38 -0.75 4.62 4.34 1du6A18 PHE 54 HB2 0.12 0.03 -0.04 -0.04 3.15 3.22 1du6A18 PHE 54 HB3 0.10 0.13 0.07 -0.04 3.06 3.32 1du6A18 PHE 54 HD2 0.28 0.25 0.02 -0.04 7.28 7.79 1du6A18 PHE 54 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.35 1du6A18 PHE 54 HZ -0.12 -0.07 -0.04 -0.04 7.32 7.06 1du6A18 GLY 55 H 0.15 0.16 -0.66 -0.55 8.43 7.53 1du6A18 GLY 55 HA2 -0.01 0.03 0.41 -0.51 4.01 3.93 1du6A18 GLY 55 HA3 0.01 0.06 0.36 -0.51 4.01 3.92 1du6A18 ASN 56 H -0.12 0.48 -0.01 -0.55 8.53 8.33 1du6A18 ASN 56 HA -0.11 0.17 0.80 -0.75 4.76 4.87 1du6A18 ASN 56 HB2 -0.14 -0.01 -0.01 -0.04 2.88 2.68 1du6A18 ASN 56 HB3 -0.09 -0.00 0.04 -0.04 2.79 2.70 1du6A18 ASN 56 HD21 -0.07 -0.08 0.08 -0.04 7.03 6.92 1du6A18 ASN 56 HD22 -0.11 -0.07 -0.03 -0.04 7.74 7.49 1du6A18 LYS 57 H -0.45 0.39 0.18 -0.55 8.42 7.99 1du6A18 LYS 57 HA -0.51 -0.01 0.37 -0.75 4.32 3.42 1du6A18 LYS 57 HB2 -1.26 0.02 0.25 -0.04 1.87 0.84 1du6A18 LYS 57 HB3 -2.12 0.01 -0.06 -0.04 1.79 -0.42 1du6A18 LYS 57 HG2 -1.41 -0.02 0.00 -0.04 1.46 0.00 1du6A18 LYS 57 HG3 -0.67 -0.02 0.11 -0.04 1.46 0.83 1du6A18 LYS 57 HD2 -0.62 -0.01 0.04 -0.04 1.69 1.06 1du6A18 LYS 57 HD3 -1.75 -0.02 0.04 -0.04 1.68 -0.09 1du6A18 LYS 57 HE2 -0.14 -0.01 -0.00 -0.04 2.99 2.80 1du6A18 LYS 57 HE3 -0.24 0.01 0.01 -0.04 2.99 2.73 1du6A18 ARG 58 H -0.34 0.16 -0.83 -0.55 8.46 6.89 1du6A18 ARG 58 HA -0.52 0.09 0.56 -0.75 4.34 3.72 1du6A18 ARG 58 HB2 -0.12 -0.09 0.16 -0.04 1.90 1.81 1du6A18 ARG 58 HB3 -0.03 0.13 0.06 -0.04 1.80 1.92 1du6A18 ARG 58 HG2 0.49 -0.06 0.03 -0.04 1.67 2.10 1du6A18 ARG 58 HG3 0.50 0.07 0.09 -0.04 1.67 2.28 1du6A18 ARG 58 HD2 0.35 -0.03 -0.16 -0.04 3.22 3.35 1du6A18 ARG 58 HD3 -0.09 0.04 -0.02 -0.04 3.22 3.11 1du6A18 ILE 59 H -0.09 0.30 -0.17 -0.55 8.25 7.75 1du6A18 ILE 59 HA 0.11 0.17 0.65 -0.75 4.18 4.35 1du6A18 ILE 59 HB 0.01 0.06 0.09 -0.04 1.89 2.02 1du6A18 ILE 59 HG12 0.03 0.01 0.04 -0.04 1.49 1.52 1du6A18 ILE 59 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.12 1du6A18 ILE 59 HG23 -0.05 0.01 -0.01 -0.04 0.93 0.84 1du6A18 ILE 59 HD13 0.08 -0.02 0.11 -0.04 0.88 1.01 1du6A18 ARG 60 H -0.11 0.31 -0.44 -0.55 8.46 7.67 1du6A18 ARG 60 HA -0.06 -0.10 0.33 -0.75 4.34 3.76 1du6A18 ARG 60 HB2 -0.21 0.12 0.02 -0.04 1.90 1.79 1du6A18 ARG 60 HB3 -0.24 0.09 0.04 -0.04 1.80 1.65 1du6A18 ARG 60 HG2 -0.13 -0.03 0.11 -0.04 1.67 1.58 1du6A18 ARG 60 HG3 -0.09 -0.06 0.04 -0.04 1.67 1.52 1du6A18 ARG 60 HD2 -0.23 -0.00 -0.04 -0.04 3.22 2.91 1du6A18 ARG 60 HD3 -0.13 -0.02 0.00 -0.04 3.22 3.03 1du6A18 TYR 61 H 0.12 0.24 -1.53 -0.55 8.29 6.57 1du6A18 TYR 61 HA 0.01 0.19 0.82 -0.75 4.56 4.82 1du6A18 TYR 61 HB2 0.13 0.27 0.03 -0.04 3.06 3.44 1du6A18 TYR 61 HB3 0.02 -0.01 0.22 -0.04 2.98 3.17 1du6A18 TYR 61 HD2 0.06 0.05 -0.02 -0.04 7.15 7.20 1du6A18 TYR 61 HE2 -0.55 -0.04 -0.02 -0.04 6.85 6.20 1du6A18 LYS 62 H 0.07 0.42 -0.44 -0.55 8.42 7.92 1du6A18 LYS 62 HA 0.06 0.03 0.31 -0.75 4.32 3.96 1du6A18 LYS 62 HB2 0.05 -0.05 0.12 -0.04 1.87 1.95 1du6A18 LYS 62 HB3 0.11 0.02 -0.23 -0.04 1.79 1.65 1du6A18 LYS 62 HG2 0.04 0.08 0.16 -0.04 1.46 1.69 1du6A18 LYS 62 HG3 0.05 -0.02 -0.17 -0.04 1.46 1.28 1du6A18 LYS 62 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 1du6A18 LYS 62 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.60 1du6A18 LYS 62 HE2 0.02 0.01 -0.31 -0.04 2.99 2.68 1du6A18 LYS 62 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 1du6A18 LYS 63 H 0.07 0.17 -0.70 -0.55 8.42 7.40 1du6A18 LYS 63 HA 0.02 0.15 0.58 -0.75 4.32 4.32 1du6A18 LYS 63 HB2 0.04 -0.00 0.03 -0.04 1.87 1.91 1du6A18 LYS 63 HB3 0.05 0.33 0.10 -0.04 1.79 2.24 1du6A18 LYS 63 HG2 0.03 -0.01 0.06 -0.04 1.46 1.49 1du6A18 LYS 63 HG3 0.02 -0.03 0.07 -0.04 1.46 1.47 1du6A18 LYS 63 HD2 0.01 0.02 0.17 -0.04 1.69 1.86 1du6A18 LYS 63 HD3 0.02 -0.00 0.06 -0.04 1.68 1.72 1du6A18 LYS 63 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 1du6A18 LYS 63 HE3 0.01 -0.01 0.06 -0.04 2.99 3.01 1du6A18 ASN 64 H 0.01 -0.07 -0.64 -0.55 8.53 7.29 1du6A18 ASN 64 HA -0.03 0.02 0.09 -0.75 4.76 4.09 1du6A18 ASN 64 HB2 -0.02 -0.03 0.00 -0.04 2.88 2.79 1du6A18 ASN 64 HB3 -0.01 0.02 -0.20 -0.04 2.79 2.56 1du6A18 ASN 64 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.98 1du6A18 ASN 64 HD22 -0.02 -0.08 0.05 -0.04 7.74 7.65