============================================================================= 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 17.641 22.782 -7.842 -99.200 -91.000 HIS 9 0.900 13.111 6.020 -10.933 -99.200 -91.000 TYR 21 0.840 -7.130 -1.866 -6.393 -99.200 -91.000 PHE 22 1.000 -5.655 -3.548 -13.731 -99.200 -91.000 TYR 23 0.840 -1.136 -7.874 -13.067 -99.200 -91.000 HIS 25 0.900 -10.024 -6.969 -6.477 -99.200 -91.000 TYR 30 0.840 -12.734 -3.217 -9.153 -99.200 -91.000 TRP 53 1.040 0.186 1.225 -12.652 -99.200 -91.000 TRP6 53 1.020 -1.257 -0.611 -12.318 -99.200 -91.000 PHE 54 1.000 -4.996 1.505 -10.477 -99.200 -91.000 TYR 61 0.840 -4.058 -7.327 -17.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du6A19 SER 1 HA -0.02 -0.03 0.11 -0.75 4.49 3.79 1du6A19 SER 1 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.95 1du6A19 SER 1 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.95 1du6A19 SER 2 H -0.09 0.29 0.07 -0.55 8.46 8.19 1du6A19 SER 2 HA -0.16 0.13 0.88 -0.75 4.49 4.58 1du6A19 SER 2 HB2 -0.29 0.00 0.09 -0.04 3.95 3.71 1du6A19 SER 2 HB3 -0.97 -0.02 0.04 -0.04 3.93 2.95 1du6A19 GLY 3 H -0.13 0.21 0.04 -0.55 8.43 8.00 1du6A19 GLY 3 HA2 -0.08 0.19 0.72 -0.51 4.01 4.33 1du6A19 GLY 3 HA3 -0.02 0.03 0.37 -0.51 4.01 3.88 1du6A19 HIS 4 H -0.47 0.26 -0.65 -0.55 8.41 7.01 1du6A19 HIS 4 HA 0.01 0.10 0.68 -0.75 4.63 4.67 1du6A19 HIS 4 HB2 0.01 -0.00 0.01 -0.04 3.26 3.24 1du6A19 HIS 4 HB3 0.01 0.09 -0.07 -0.04 3.20 3.19 1du6A19 HIS 4 HD2 0.00 0.02 0.09 -0.04 6.97 7.03 1du6A19 HIS 4 HE1 0.00 0.06 0.03 -0.04 7.75 7.80 1du6A19 ILE 5 H 0.04 0.20 -0.09 -0.55 8.25 7.85 1du6A19 ILE 5 HA 0.05 0.15 0.61 -0.75 4.18 4.24 1du6A19 ILE 5 HB -0.02 0.13 -0.14 -0.04 1.89 1.82 1du6A19 ILE 5 HG12 0.01 -0.15 -0.12 -0.04 1.49 1.20 1du6A19 ILE 5 HG13 0.02 0.06 -0.02 -0.04 1.21 1.22 1du6A19 ILE 5 HG23 -0.01 -0.00 0.05 -0.04 0.93 0.93 1du6A19 ILE 5 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 1du6A19 GLU 6 H 0.05 0.21 -0.01 -0.55 8.60 8.30 1du6A19 GLU 6 HA 0.04 0.08 0.65 -0.75 4.29 4.31 1du6A19 GLU 6 HB2 0.04 -0.03 0.12 -0.04 2.09 2.17 1du6A19 GLU 6 HB3 0.03 0.06 0.25 -0.04 1.99 2.29 1du6A19 GLU 6 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 1du6A19 GLU 6 HG3 0.03 -0.00 0.03 -0.04 2.34 2.35 1du6A19 GLY 7 H 0.03 0.34 0.05 -0.55 8.43 8.31 1du6A19 GLY 7 HA2 0.03 0.25 0.92 -0.51 4.01 4.70 1du6A19 GLY 7 HA3 0.03 -0.03 0.23 -0.51 4.01 3.72 1du6A19 ARG 8 H 0.04 -0.06 0.13 -0.55 8.46 8.02 1du6A19 ARG 8 HA 0.02 0.10 0.50 -0.75 4.34 4.21 1du6A19 ARG 8 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 1du6A19 ARG 8 HB3 -0.05 -0.14 0.19 -0.04 1.80 1.76 1du6A19 ARG 8 HG2 0.01 -0.02 0.09 -0.04 1.67 1.70 1du6A19 ARG 8 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 1du6A19 ARG 8 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1du6A19 ARG 8 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.21 1du6A19 HIS 9 H -0.06 0.02 0.09 -0.55 8.41 7.92 1du6A19 HIS 9 HA 0.02 -0.09 0.41 -0.75 4.63 4.21 1du6A19 HIS 9 HB2 0.01 0.12 -0.43 -0.04 3.26 2.92 1du6A19 HIS 9 HB3 0.01 0.14 0.02 -0.04 3.20 3.32 1du6A19 HIS 9 HD2 0.01 -0.02 -0.09 -0.04 6.97 6.82 1du6A19 HIS 9 HE1 0.01 0.00 -0.00 -0.04 7.75 7.71 1du6A19 MET 10 H 0.14 0.03 0.08 -0.55 8.47 8.17 1du6A19 MET 10 HA 0.06 0.16 0.54 -0.75 4.52 4.53 1du6A19 MET 10 HB2 0.08 -0.01 0.13 -0.04 2.15 2.32 1du6A19 MET 10 HB3 0.05 0.08 0.15 -0.04 2.03 2.27 1du6A19 MET 10 HG2 0.06 0.02 0.10 -0.04 2.63 2.76 1du6A19 MET 10 HG3 0.11 0.04 0.06 -0.04 2.56 2.73 1du6A19 MET 10 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 1du6A19 ASN 11 H 0.00 0.07 0.14 -0.55 8.53 8.20 1du6A19 ASN 11 HA 0.00 0.32 0.90 -0.75 4.76 5.23 1du6A19 ASN 11 HB2 -0.03 -0.02 0.08 -0.04 2.88 2.87 1du6A19 ASN 11 HB3 -0.04 -0.25 -0.03 -0.04 2.79 2.43 1du6A19 ASN 11 HD21 -0.03 -0.18 0.04 -0.04 7.03 6.81 1du6A19 ASN 11 HD22 -0.02 0.32 -0.01 -0.04 7.74 7.99 1du6A19 LYS 12 H -0.02 0.22 0.15 -0.55 8.42 8.21 1du6A19 LYS 12 HA -0.01 0.17 0.44 -0.75 4.32 4.17 1du6A19 LYS 12 HB2 -0.02 -0.07 0.25 -0.04 1.87 1.99 1du6A19 LYS 12 HB3 -0.02 0.07 0.07 -0.04 1.79 1.87 1du6A19 LYS 12 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 1du6A19 LYS 12 HG3 -0.02 0.02 0.00 -0.04 1.46 1.42 1du6A19 LYS 12 HD2 -0.03 -0.04 0.11 -0.04 1.69 1.68 1du6A19 LYS 12 HD3 -0.03 0.04 0.04 -0.04 1.68 1.69 1du6A19 LYS 12 HE2 -0.05 0.04 0.03 -0.04 2.99 2.97 1du6A19 LYS 12 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 1du6A19 GLN 13 H -0.03 0.20 0.12 -0.55 8.47 8.21 1du6A19 GLN 13 HA -0.04 0.15 0.44 -0.75 4.36 4.16 1du6A19 GLN 13 HB2 -0.03 0.02 0.14 -0.04 2.15 2.24 1du6A19 GLN 13 HB3 -0.03 0.05 -0.04 -0.04 2.02 1.96 1du6A19 GLN 13 HG2 -0.02 -0.00 0.03 -0.04 2.40 2.37 1du6A19 GLN 13 HG3 -0.02 0.07 0.03 -0.04 2.39 2.43 1du6A19 GLN 13 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1du6A19 GLN 13 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 1du6A19 ALA 14 H -0.05 0.08 -0.35 -0.55 8.40 7.53 1du6A19 ALA 14 HA -0.09 0.12 0.33 -0.75 4.34 3.94 1du6A19 ALA 14 HB3 -0.08 0.04 0.00 -0.04 1.41 1.33 1du6A19 THR 15 H -0.10 0.35 -0.41 -0.55 8.28 7.58 1du6A19 THR 15 HA -0.38 0.01 0.35 -0.75 4.39 3.62 1du6A19 THR 15 HB -0.05 0.34 0.17 -0.04 4.32 4.74 1du6A19 THR 15 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.11 1du6A19 GLU 16 H -0.09 0.28 -0.65 -0.55 8.60 7.59 1du6A19 GLU 16 HA -0.09 0.07 0.59 -0.75 4.29 4.11 1du6A19 GLU 16 HB2 -0.05 0.15 0.22 -0.04 2.09 2.37 1du6A19 GLU 16 HB3 -0.04 -0.02 0.03 -0.04 1.99 1.92 1du6A19 GLU 16 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1du6A19 GLU 16 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 1du6A19 ILE 17 H -0.10 0.41 -0.05 -0.55 8.25 7.95 1du6A19 ILE 17 HA -0.02 0.07 0.44 -0.75 4.18 3.92 1du6A19 ILE 17 HB -0.09 0.08 0.28 -0.04 1.89 2.12 1du6A19 ILE 17 HG12 -0.05 -0.00 -0.20 -0.04 1.49 1.20 1du6A19 ILE 17 HG13 -0.05 0.01 -0.07 -0.04 1.21 1.06 1du6A19 ILE 17 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1du6A19 ILE 17 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.73 1du6A19 LEU 18 H -0.24 0.92 0.04 -0.55 8.37 8.54 1du6A19 LEU 18 HA 0.01 0.04 0.36 -0.75 4.35 4.02 1du6A19 LEU 18 HB2 -1.09 0.08 0.09 -0.04 1.64 0.69 1du6A19 LEU 18 HB3 -1.97 -0.01 -0.03 -0.04 1.64 -0.41 1du6A19 LEU 18 HG -0.35 0.19 -0.11 -0.04 1.64 1.32 1du6A19 LEU 18 HD13 -0.83 -0.02 -0.12 -0.04 0.93 -0.08 1du6A19 LEU 18 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.82 1du6A19 ASN 19 H -0.28 0.44 -0.32 -0.55 8.53 7.83 1du6A19 ASN 19 HA 0.00 0.03 0.46 -0.75 4.76 4.50 1du6A19 ASN 19 HB2 -0.18 0.05 0.30 -0.04 2.88 3.01 1du6A19 ASN 19 HB3 -0.49 -0.02 0.02 -0.04 2.79 2.26 1du6A19 ASN 19 HD21 -0.42 -0.01 0.02 -0.04 7.03 6.58 1du6A19 ASN 19 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1du6A19 GLU 20 H -0.07 0.71 -0.10 -0.55 8.60 8.59 1du6A19 GLU 20 HA 0.02 -0.02 0.40 -0.75 4.29 3.94 1du6A19 GLU 20 HB2 0.01 0.21 0.22 -0.04 2.09 2.49 1du6A19 GLU 20 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 1du6A19 GLU 20 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 1du6A19 GLU 20 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 1du6A19 TYR 21 H 0.16 0.27 -0.65 -0.55 8.29 7.52 1du6A19 TYR 21 HA 0.16 0.05 0.52 -0.75 4.56 4.54 1du6A19 TYR 21 HB2 0.08 -0.05 0.04 -0.04 3.06 3.08 1du6A19 TYR 21 HB3 0.10 -0.00 0.19 -0.04 2.98 3.22 1du6A19 TYR 21 HD2 0.31 -0.01 -0.02 -0.04 7.15 7.38 1du6A19 TYR 21 HE2 -0.25 -0.04 -0.09 -0.04 6.85 6.43 1du6A19 PHE 22 H 0.27 0.68 -0.10 -0.55 8.34 8.64 1du6A19 PHE 22 HA -0.12 0.04 0.44 -0.75 4.62 4.23 1du6A19 PHE 22 HB2 0.34 -0.07 0.06 -0.04 3.15 3.44 1du6A19 PHE 22 HB3 0.46 -0.04 0.18 -0.04 3.06 3.62 1du6A19 PHE 22 HD2 0.26 -0.03 -0.08 -0.04 7.28 7.39 1du6A19 PHE 22 HE2 0.12 0.16 -0.05 -0.04 7.38 7.56 1du6A19 PHE 22 HZ 0.21 0.15 0.09 -0.04 7.32 7.73 1du6A19 TYR 23 H 0.38 0.62 0.14 -0.55 8.29 8.87 1du6A19 TYR 23 HA -0.27 0.04 0.34 -0.75 4.56 3.91 1du6A19 TYR 23 HB2 0.04 0.13 0.14 -0.04 3.06 3.33 1du6A19 TYR 23 HB3 -0.01 -0.02 -0.02 -0.04 2.98 2.89 1du6A19 TYR 23 HD2 0.04 -0.05 0.00 -0.04 7.15 7.10 1du6A19 TYR 23 HE2 0.06 0.00 -0.01 -0.04 6.85 6.86 1du6A19 SER 24 H 0.11 0.27 -0.20 -0.55 8.46 8.09 1du6A19 SER 24 HA -0.05 -0.03 0.33 -0.75 4.49 3.98 1du6A19 SER 24 HB2 -0.21 -0.10 0.06 -0.04 3.95 3.66 1du6A19 SER 24 HB3 -0.03 0.09 0.18 -0.04 3.93 4.12 1du6A19 HIS 25 H 0.05 0.18 -1.18 -0.55 8.41 6.91 1du6A19 HIS 25 HA 0.13 0.06 0.83 -0.75 4.63 4.89 1du6A19 HIS 25 HB2 -0.08 0.33 0.17 -0.04 3.26 3.65 1du6A19 HIS 25 HB3 0.28 -0.15 0.19 -0.04 3.20 3.48 1du6A19 HIS 25 HD2 0.17 0.18 0.08 -0.04 6.97 7.36 1du6A19 HIS 25 HE1 0.16 -0.04 -0.03 -0.04 7.75 7.79 1du6A19 LEU 26 H -0.07 0.79 -0.06 -0.55 8.37 8.48 1du6A19 LEU 26 HA -0.27 0.04 0.43 -0.75 4.35 3.79 1du6A19 LEU 26 HB2 -0.70 -0.09 0.16 -0.04 1.64 0.96 1du6A19 LEU 26 HB3 -0.36 0.02 0.11 -0.04 1.64 1.38 1du6A19 LEU 26 HG -0.49 -0.00 -0.04 -0.04 1.64 1.06 1du6A19 LEU 26 HD13 -1.15 -0.01 0.10 -0.04 0.93 -0.17 1du6A19 LEU 26 HD23 -1.13 -0.02 0.00 -0.04 0.89 -0.29 1du6A19 SER 27 H 0.05 0.06 -0.60 -0.55 8.46 7.43 1du6A19 SER 27 HA -0.04 0.02 0.33 -0.75 4.49 4.05 1du6A19 SER 27 HB2 0.08 -0.01 0.02 -0.04 3.95 4.00 1du6A19 SER 27 HB3 0.00 0.00 -0.07 -0.04 3.93 3.83 1du6A19 ASN 28 H 0.19 0.21 -0.49 -0.55 8.53 7.89 1du6A19 ASN 28 HA 0.10 0.12 0.37 -0.75 4.76 4.59 1du6A19 ASN 28 HB2 0.02 -0.02 0.06 -0.04 2.88 2.90 1du6A19 ASN 28 HB3 0.01 0.18 0.10 -0.04 2.79 3.04 1du6A19 ASN 28 HD21 -0.11 0.01 -0.02 -0.04 7.03 6.87 1du6A19 ASN 28 HD22 -0.26 -0.06 -0.03 -0.04 7.74 7.35 1du6A19 PRO 29 HA 0.43 0.01 0.37 -0.51 4.44 4.73 1du6A19 PRO 29 HB2 0.15 -0.01 0.04 -0.04 2.28 2.42 1du6A19 PRO 29 HB3 0.04 -0.02 0.09 -0.04 2.02 2.09 1du6A19 PRO 29 HG2 0.24 0.01 0.08 -0.04 2.03 2.31 1du6A19 PRO 29 HG3 0.63 0.11 0.13 -0.04 2.03 2.86 1du6A19 PRO 29 HD2 0.20 0.15 0.11 -0.04 3.68 4.10 1du6A19 PRO 29 HD3 0.43 0.17 0.11 -0.04 3.65 4.32 1du6A19 TYR 30 H 0.02 0.11 0.08 -0.55 8.29 7.95 1du6A19 TYR 30 HA 0.03 0.24 0.91 -0.75 4.56 4.99 1du6A19 TYR 30 HB2 0.02 -0.19 0.26 -0.04 3.06 3.11 1du6A19 TYR 30 HB3 0.02 0.12 0.08 -0.04 2.98 3.16 1du6A19 TYR 30 HD2 0.04 -0.05 0.04 -0.04 7.15 7.14 1du6A19 TYR 30 HE2 -0.02 0.08 -0.02 -0.04 6.85 6.85 1du6A19 PRO 31 HA -0.32 0.03 0.39 -0.51 4.44 4.03 1du6A19 PRO 31 HB2 -0.25 0.00 0.15 -0.04 2.28 2.13 1du6A19 PRO 31 HB3 -0.68 -0.00 0.03 -0.04 2.02 1.32 1du6A19 PRO 31 HG2 0.01 0.04 -0.07 -0.04 2.03 1.97 1du6A19 PRO 31 HG3 0.11 0.07 -0.10 -0.04 2.03 2.07 1du6A19 PRO 31 HD2 0.08 0.26 -0.21 -0.04 3.68 3.77 1du6A19 PRO 31 HD3 0.07 0.04 -0.30 -0.04 3.65 3.41 1du6A19 SER 32 H -0.01 0.66 -0.11 -0.55 8.46 8.45 1du6A19 SER 32 HA -0.01 0.19 0.33 -0.75 4.49 4.25 1du6A19 SER 32 HB2 0.04 0.20 0.14 -0.04 3.95 4.28 1du6A19 SER 32 HB3 0.00 -0.27 0.19 -0.04 3.93 3.80 1du6A19 GLU 33 H -0.01 0.21 0.18 -0.55 8.60 8.43 1du6A19 GLU 33 HA -0.04 0.15 0.55 -0.75 4.29 4.20 1du6A19 GLU 33 HB2 -0.01 -0.00 0.16 -0.04 2.09 2.19 1du6A19 GLU 33 HB3 -0.02 0.05 0.04 -0.04 1.99 2.01 1du6A19 GLU 33 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1du6A19 GLU 33 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.32 1du6A19 GLU 34 H -0.02 0.12 0.02 -0.55 8.60 8.17 1du6A19 GLU 34 HA -0.04 0.13 0.45 -0.75 4.29 4.07 1du6A19 GLU 34 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1du6A19 GLU 34 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 1du6A19 GLU 34 HG2 -0.04 -0.02 0.11 -0.04 2.34 2.36 1du6A19 GLU 34 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 1du6A19 ALA 35 H -0.06 0.00 -0.55 -0.55 8.40 7.25 1du6A19 ALA 35 HA -0.17 0.17 0.54 -0.75 4.34 4.12 1du6A19 ALA 35 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 1du6A19 LYS 36 H -0.14 0.51 -0.19 -0.55 8.42 8.04 1du6A19 LYS 36 HA -0.21 0.04 0.37 -0.75 4.32 3.76 1du6A19 LYS 36 HB2 -0.07 -0.15 0.02 -0.04 1.87 1.63 1du6A19 LYS 36 HB3 -0.18 0.14 0.04 -0.04 1.79 1.75 1du6A19 LYS 36 HG2 -0.07 0.13 0.04 -0.04 1.46 1.52 1du6A19 LYS 36 HG3 -0.08 -0.07 0.27 -0.04 1.46 1.53 1du6A19 LYS 36 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.57 1du6A19 LYS 36 HD3 -0.03 -0.12 -0.04 -0.04 1.68 1.45 1du6A19 LYS 36 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.92 1du6A19 LYS 36 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 1du6A19 GLU 37 H -0.08 0.51 -0.17 -0.55 8.60 8.32 1du6A19 GLU 37 HA -0.05 -0.02 0.38 -0.75 4.29 3.85 1du6A19 GLU 37 HB2 -0.05 0.24 0.18 -0.04 2.09 2.42 1du6A19 GLU 37 HB3 -0.04 0.02 -0.06 -0.04 1.99 1.86 1du6A19 GLU 37 HG2 -0.03 -0.10 0.05 -0.04 2.34 2.22 1du6A19 GLU 37 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 1du6A19 GLU 38 H -0.10 0.27 -0.48 -0.55 8.60 7.75 1du6A19 GLU 38 HA -0.08 0.03 0.35 -0.75 4.29 3.84 1du6A19 GLU 38 HB2 -0.17 0.12 0.24 -0.04 2.09 2.24 1du6A19 GLU 38 HB3 -0.15 -0.03 -0.01 -0.04 1.99 1.76 1du6A19 GLU 38 HG2 -0.07 0.02 0.15 -0.04 2.34 2.39 1du6A19 GLU 38 HG3 -0.09 -0.03 0.07 -0.04 2.34 2.24 1du6A19 LEU 39 H -0.17 0.56 -0.14 -0.55 8.37 8.07 1du6A19 LEU 39 HA -0.12 0.04 0.38 -0.75 4.35 3.90 1du6A19 LEU 39 HB2 -0.08 0.04 0.03 -0.04 1.64 1.60 1du6A19 LEU 39 HB3 -0.07 -0.08 -0.01 -0.04 1.64 1.43 1du6A19 LEU 39 HG -0.34 0.30 0.10 -0.04 1.64 1.66 1du6A19 LEU 39 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 1du6A19 LEU 39 HD23 -0.36 -0.00 -0.07 -0.04 0.89 0.41 1du6A19 ALA 40 H -0.07 0.54 -0.38 -0.55 8.40 7.94 1du6A19 ALA 40 HA -0.03 -0.14 0.24 -0.75 4.34 3.66 1du6A19 ALA 40 HB3 -0.03 0.07 0.05 -0.04 1.41 1.46 1du6A19 LYS 41 H -0.05 0.56 -0.24 -0.55 8.42 8.14 1du6A19 LYS 41 HA -0.03 0.05 0.49 -0.75 4.32 4.08 1du6A19 LYS 41 HB2 -0.04 0.07 0.04 -0.04 1.87 1.91 1du6A19 LYS 41 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 1du6A19 LYS 41 HG2 -0.04 0.32 0.10 -0.04 1.46 1.80 1du6A19 LYS 41 HG3 -0.03 -0.05 -0.00 -0.04 1.46 1.33 1du6A19 LYS 41 HD2 -0.03 -0.16 -0.20 -0.04 1.69 1.26 1du6A19 LYS 41 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 1du6A19 LYS 41 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 1du6A19 LYS 41 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 1du6A19 LYS 42 H -0.05 0.39 -0.11 -0.55 8.42 8.09 1du6A19 LYS 42 HA -0.04 0.03 0.34 -0.75 4.32 3.90 1du6A19 LYS 42 HB2 -0.07 0.05 0.22 -0.04 1.87 2.02 1du6A19 LYS 42 HB3 -0.06 -0.07 -0.01 -0.04 1.79 1.62 1du6A19 LYS 42 HG2 -0.05 -0.05 -0.02 -0.04 1.46 1.30 1du6A19 LYS 42 HG3 -0.04 0.01 0.05 -0.04 1.46 1.44 1du6A19 LYS 42 HD2 -0.08 0.12 -0.08 -0.04 1.69 1.61 1du6A19 LYS 42 HD3 -0.08 -0.03 -0.06 -0.04 1.68 1.48 1du6A19 LYS 42 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1du6A19 LYS 42 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1du6A19 CYS 43 H -0.04 0.43 -0.20 -0.55 8.50 8.14 1du6A19 CYS 43 HA -0.03 0.13 0.71 -0.75 4.58 4.64 1du6A19 CYS 43 HB2 -0.03 -0.02 -0.06 -0.04 2.97 2.81 1du6A19 CYS 43 HB3 -0.05 -0.15 0.04 -0.04 2.97 2.77 1du6A19 GLY 44 H -0.03 0.23 -0.22 -0.55 8.43 7.87 1du6A19 GLY 44 HA2 -0.02 0.02 0.38 -0.51 4.01 3.89 1du6A19 GLY 44 HA3 -0.02 0.07 0.52 -0.51 4.01 4.07 1du6A19 ILE 45 H -0.01 0.13 -0.06 -0.55 8.25 7.76 1du6A19 ILE 45 HA 0.00 0.28 0.76 -0.75 4.18 4.47 1du6A19 ILE 45 HB 0.01 -0.03 0.17 -0.04 1.89 2.01 1du6A19 ILE 45 HG12 -0.02 0.04 -0.02 -0.04 1.49 1.46 1du6A19 ILE 45 HG13 -0.00 -0.06 -0.04 -0.04 1.21 1.07 1du6A19 ILE 45 HG23 -0.01 0.03 -0.14 -0.04 0.93 0.77 1du6A19 ILE 45 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.75 1du6A19 THR 46 H 0.01 0.19 0.13 -0.55 8.28 8.07 1du6A19 THR 46 HA 0.01 0.19 0.69 -0.75 4.39 4.52 1du6A19 THR 46 HB 0.02 -0.07 0.09 -0.04 4.32 4.31 1du6A19 THR 46 HG23 0.01 0.09 -0.22 -0.04 1.22 1.07 1du6A19 VAL 47 H 0.01 0.32 0.12 -0.55 8.24 8.14 1du6A19 VAL 47 HA 0.02 0.10 0.39 -0.75 4.13 3.88 1du6A19 VAL 47 HB 0.00 0.07 0.15 -0.04 2.12 2.30 1du6A19 VAL 47 HG13 0.01 0.00 -0.12 -0.04 0.97 0.83 1du6A19 VAL 47 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 1du6A19 SER 48 H 0.03 0.16 -0.38 -0.55 8.46 7.72 1du6A19 SER 48 HA 0.06 0.03 0.34 -0.75 4.49 4.17 1du6A19 SER 48 HB2 0.03 0.00 0.04 -0.04 3.95 3.99 1du6A19 SER 48 HB3 0.05 0.09 -0.06 -0.04 3.93 3.97 1du6A19 GLN 49 H 0.05 0.55 -0.31 -0.55 8.47 8.21 1du6A19 GLN 49 HA 0.10 0.08 0.38 -0.75 4.36 4.15 1du6A19 GLN 49 HB2 0.04 0.21 0.25 -0.04 2.15 2.61 1du6A19 GLN 49 HB3 0.04 -0.05 -0.01 -0.04 2.02 1.95 1du6A19 GLN 49 HG2 0.03 0.00 0.05 -0.04 2.40 2.44 1du6A19 GLN 49 HG3 0.06 -0.03 0.06 -0.04 2.39 2.43 1du6A19 GLN 49 HE21 0.06 -0.02 -0.08 -0.04 6.97 6.90 1du6A19 GLN 49 HE22 0.04 0.04 -0.10 -0.04 7.69 7.63 1du6A19 VAL 50 H 0.10 0.16 -0.24 -0.55 8.24 7.71 1du6A19 VAL 50 HA 0.37 0.06 0.60 -0.75 4.13 4.41 1du6A19 VAL 50 HB 0.07 -0.02 0.26 -0.04 2.12 2.39 1du6A19 VAL 50 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.87 1du6A19 VAL 50 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.87 1du6A19 SER 51 H 0.10 1.44 0.37 -0.55 8.46 9.83 1du6A19 SER 51 HA 0.09 0.03 0.32 -0.75 4.49 4.17 1du6A19 SER 51 HB2 0.05 -0.10 -0.44 -0.04 3.95 3.42 1du6A19 SER 51 HB3 0.07 0.03 -0.07 -0.04 3.93 3.91 1du6A19 ASN 52 H 0.14 0.61 -0.29 -0.55 8.53 8.45 1du6A19 ASN 52 HA 0.08 0.04 0.53 -0.75 4.76 4.66 1du6A19 ASN 52 HB2 0.12 0.18 0.09 -0.04 2.88 3.22 1du6A19 ASN 52 HB3 0.06 -0.06 0.03 -0.04 2.79 2.78 1du6A19 ASN 52 HD21 0.04 -0.03 -0.03 -0.04 7.03 6.97 1du6A19 ASN 52 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 1du6A19 TRP 53 H 0.35 0.28 -0.27 -0.55 7.97 7.78 1du6A19 TRP 53 HA -0.04 -0.00 0.46 -0.75 4.62 4.28 1du6A19 TRP 53 HB2 0.01 0.40 0.37 -0.04 3.23 3.97 1du6A19 TRP 53 HB3 -0.07 -0.08 0.26 -0.04 3.23 3.30 1du6A19 TRP 53 HD1 -0.05 0.01 0.07 -0.04 7.22 7.20 1du6A19 TRP 53 HE1 -0.07 0.00 0.02 -0.04 10.20 10.11 1du6A19 TRP 53 HE3 -2.30 -0.01 -0.18 -0.04 7.59 5.07 1du6A19 TRP 53 HZ2 -0.07 0.03 -0.04 -0.04 7.44 7.31 1du6A19 TRP 53 HZ3 -0.87 0.04 -0.13 -0.04 7.13 6.13 1du6A19 TRP 53 HH2 0.24 0.02 -0.16 -0.04 7.19 7.25 1du6A19 PHE 54 H 0.79 0.48 0.01 -0.55 8.34 9.07 1du6A19 PHE 54 HA -0.23 0.04 0.31 -0.75 4.62 3.98 1du6A19 PHE 54 HB2 0.04 0.08 -0.02 -0.04 3.15 3.22 1du6A19 PHE 54 HB3 -0.12 0.02 0.00 -0.04 3.06 2.92 1du6A19 PHE 54 HD2 0.01 0.20 0.00 -0.04 7.28 7.45 1du6A19 PHE 54 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1du6A19 PHE 54 HZ 0.14 -0.02 -0.05 -0.04 7.32 7.34 1du6A19 GLY 55 H 0.16 0.22 -0.61 -0.55 8.43 7.65 1du6A19 GLY 55 HA2 0.05 0.03 0.36 -0.51 4.01 3.94 1du6A19 GLY 55 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 1du6A19 ASN 56 H -0.07 0.41 -0.08 -0.55 8.53 8.24 1du6A19 ASN 56 HA -0.05 0.16 0.82 -0.75 4.76 4.93 1du6A19 ASN 56 HB2 -0.06 0.05 0.12 -0.04 2.88 2.95 1du6A19 ASN 56 HB3 -0.14 0.02 0.05 -0.04 2.79 2.68 1du6A19 ASN 56 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.97 1du6A19 ASN 56 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.68 1du6A19 LYS 57 H -0.35 0.57 0.20 -0.55 8.42 8.28 1du6A19 LYS 57 HA -0.35 -0.00 0.36 -0.75 4.32 3.57 1du6A19 LYS 57 HB2 -1.27 0.01 0.17 -0.04 1.87 0.74 1du6A19 LYS 57 HB3 -1.37 -0.02 -0.12 -0.04 1.79 0.24 1du6A19 LYS 57 HG2 -2.49 -0.06 -0.06 -0.04 1.46 -1.19 1du6A19 LYS 57 HG3 -0.47 0.03 0.01 -0.04 1.46 0.99 1du6A19 LYS 57 HD2 -0.32 0.03 0.02 -0.04 1.69 1.38 1du6A19 LYS 57 HD3 -0.47 -0.02 0.06 -0.04 1.68 1.20 1du6A19 LYS 57 HE2 -0.74 -0.03 0.00 -0.04 2.99 2.18 1du6A19 LYS 57 HE3 -0.12 -0.00 0.02 -0.04 2.99 2.84 1du6A19 ARG 58 H -0.16 0.22 -0.88 -0.55 8.46 7.08 1du6A19 ARG 58 HA 0.16 0.04 0.43 -0.75 4.34 4.21 1du6A19 ARG 58 HB2 -0.06 -0.06 0.11 -0.04 1.90 1.85 1du6A19 ARG 58 HB3 -0.00 0.15 0.06 -0.04 1.80 1.97 1du6A19 ARG 58 HG2 0.08 -0.03 -0.22 -0.04 1.67 1.46 1du6A19 ARG 58 HG3 0.17 -0.03 -0.01 -0.04 1.67 1.77 1du6A19 ARG 58 HD2 0.07 -0.07 -0.05 -0.04 3.22 3.13 1du6A19 ARG 58 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 1du6A19 ILE 59 H -0.00 0.33 -0.12 -0.55 8.25 7.91 1du6A19 ILE 59 HA 0.08 0.17 0.70 -0.75 4.18 4.38 1du6A19 ILE 59 HB 0.02 0.03 0.10 -0.04 1.89 2.00 1du6A19 ILE 59 HG12 0.02 0.00 0.03 -0.04 1.49 1.50 1du6A19 ILE 59 HG13 0.01 -0.05 0.02 -0.04 1.21 1.16 1du6A19 ILE 59 HG23 -0.02 0.02 0.01 -0.04 0.93 0.91 1du6A19 ILE 59 HD13 0.04 -0.01 0.06 -0.04 0.88 0.94 1du6A19 ARG 60 H -0.03 0.36 -0.30 -0.55 8.46 7.93 1du6A19 ARG 60 HA -0.06 0.03 0.45 -0.75 4.34 4.01 1du6A19 ARG 60 HB2 -0.15 0.06 -0.06 -0.04 1.90 1.72 1du6A19 ARG 60 HB3 -0.19 0.08 0.07 -0.04 1.80 1.71 1du6A19 ARG 60 HG2 -0.15 -0.02 0.12 -0.04 1.67 1.58 1du6A19 ARG 60 HG3 -0.09 -0.01 0.10 -0.04 1.67 1.63 1du6A19 ARG 60 HD2 -0.12 0.01 -0.07 -0.04 3.22 2.99 1du6A19 ARG 60 HD3 -0.16 -0.02 -0.01 -0.04 3.22 2.99 1du6A19 TYR 61 H 0.10 0.17 -1.47 -0.55 8.29 6.54 1du6A19 TYR 61 HA -0.07 0.17 0.81 -0.75 4.56 4.72 1du6A19 TYR 61 HB2 0.05 0.24 0.02 -0.04 3.06 3.33 1du6A19 TYR 61 HB3 -0.04 -0.02 0.22 -0.04 2.98 3.10 1du6A19 TYR 61 HD2 -0.18 0.05 -0.07 -0.04 7.15 6.91 1du6A19 TYR 61 HE2 -0.57 -0.06 -0.05 -0.04 6.85 6.13 1du6A19 LYS 62 H -0.06 0.33 -0.45 -0.55 8.42 7.69 1du6A19 LYS 62 HA -0.02 0.00 0.24 -0.75 4.32 3.80 1du6A19 LYS 62 HB2 0.06 0.17 0.36 -0.04 1.87 2.42 1du6A19 LYS 62 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 1du6A19 LYS 62 HG2 0.05 -0.13 -0.49 -0.04 1.46 0.85 1du6A19 LYS 62 HG3 0.18 0.10 -0.23 -0.04 1.46 1.47 1du6A19 LYS 62 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1du6A19 LYS 62 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1du6A19 LYS 62 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1du6A19 LYS 62 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 1du6A19 LYS 63 H 0.01 0.05 -0.18 -0.55 8.42 7.74 1du6A19 LYS 63 HA 0.01 0.07 0.29 -0.75 4.32 3.94 1du6A19 LYS 63 HB2 -0.01 -0.11 -0.27 -0.04 1.87 1.45 1du6A19 LYS 63 HB3 -0.00 0.11 0.17 -0.04 1.79 2.03 1du6A19 LYS 63 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.44 1du6A19 LYS 63 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1du6A19 LYS 63 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.63 1du6A19 LYS 63 HD3 0.00 0.06 0.15 -0.04 1.68 1.85 1du6A19 LYS 63 HE2 0.01 0.08 -0.05 -0.04 2.99 2.99 1du6A19 LYS 63 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 1du6A19 ASN 64 H 0.04 0.04 -0.63 -0.55 8.53 7.44 1du6A19 ASN 64 HA 0.02 0.08 0.11 -0.75 4.76 4.21 1du6A19 ASN 64 HB2 0.01 0.20 0.02 -0.04 2.88 3.07 1du6A19 ASN 64 HB3 0.01 -0.03 0.06 -0.04 2.79 2.79 1du6A19 ASN 64 HD21 0.01 0.00 -0.07 -0.04 7.03 6.94 1du6A19 ASN 64 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.64