============================================================================= 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 7.568 17.088 -17.187 -99.200 -91.000 HIS 9 0.900 10.969 5.484 -7.337 -99.200 -91.000 TYR 21 0.840 -7.470 -1.890 -5.988 -99.200 -91.000 PHE 22 1.000 -5.244 -3.034 -14.114 -99.200 -91.000 TYR 23 0.840 -1.138 -7.659 -13.158 -99.200 -91.000 HIS 25 0.900 -10.329 -6.634 -6.843 -99.200 -91.000 TYR 30 0.840 -13.288 0.206 -16.298 -99.200 -91.000 TRP 53 1.040 0.387 1.205 -12.506 -99.200 -91.000 TRP6 53 1.020 -1.194 -0.543 -12.438 -99.200 -91.000 PHE 54 1.000 -4.886 1.699 -10.453 -99.200 -91.000 TYR 61 0.840 -1.662 -5.918 -17.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du6A9 SER 1 HA 0.00 -0.02 0.18 -0.75 4.49 3.90 1du6A9 SER 1 HB2 0.01 0.01 0.05 -0.04 3.95 3.97 1du6A9 SER 1 HB3 0.02 -0.10 0.08 -0.04 3.93 3.88 1du6A9 SER 2 H 0.02 0.14 0.04 -0.55 8.46 8.12 1du6A9 SER 2 HA 0.08 -0.01 0.42 -0.75 4.49 4.23 1du6A9 SER 2 HB2 0.02 0.01 0.20 -0.04 3.95 4.14 1du6A9 SER 2 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 1du6A9 GLY 3 H 0.18 0.25 0.23 -0.55 8.43 8.54 1du6A9 GLY 3 HA2 0.10 -0.05 0.38 -0.51 4.01 3.94 1du6A9 GLY 3 HA3 0.06 0.09 0.33 -0.51 4.01 3.98 1du6A9 HIS 4 H 0.19 0.18 0.07 -0.55 8.41 8.30 1du6A9 HIS 4 HA -0.00 0.20 0.94 -0.75 4.63 5.01 1du6A9 HIS 4 HB2 -0.00 0.00 0.22 -0.04 3.26 3.44 1du6A9 HIS 4 HB3 -0.00 0.04 0.06 -0.04 3.20 3.26 1du6A9 HIS 4 HD2 -0.00 0.02 -0.00 -0.04 6.97 6.94 1du6A9 HIS 4 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.67 1du6A9 ILE 5 H 0.02 0.28 -0.02 -0.55 8.25 7.97 1du6A9 ILE 5 HA 0.03 0.13 0.58 -0.75 4.18 4.17 1du6A9 ILE 5 HB 0.01 -0.03 0.19 -0.04 1.89 2.02 1du6A9 ILE 5 HG12 0.01 0.01 -0.02 -0.04 1.49 1.45 1du6A9 ILE 5 HG13 0.03 -0.00 -0.19 -0.04 1.21 1.00 1du6A9 ILE 5 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.86 1du6A9 ILE 5 HD13 0.00 0.04 -0.07 -0.04 0.88 0.82 1du6A9 GLU 6 H 0.04 0.55 -0.08 -0.55 8.60 8.55 1du6A9 GLU 6 HA -0.00 -0.05 0.59 -0.75 4.29 4.07 1du6A9 GLU 6 HB2 0.03 -0.04 -0.20 -0.04 2.09 1.84 1du6A9 GLU 6 HB3 0.01 0.11 -0.08 -0.04 1.99 1.99 1du6A9 GLU 6 HG2 0.02 -0.08 0.01 -0.04 2.34 2.25 1du6A9 GLU 6 HG3 0.01 0.16 -0.20 -0.04 2.34 2.26 1du6A9 GLY 7 H -0.06 0.02 0.06 -0.55 8.43 7.89 1du6A9 GLY 7 HA2 -0.09 0.21 0.52 -0.51 4.01 4.14 1du6A9 GLY 7 HA3 -0.28 -0.15 0.44 -0.51 4.01 3.52 1du6A9 ARG 8 H -0.75 0.01 0.13 -0.55 8.46 7.30 1du6A9 ARG 8 HA -0.09 0.19 0.51 -0.75 4.34 4.20 1du6A9 ARG 8 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 1du6A9 ARG 8 HB3 -0.02 0.05 0.18 -0.04 1.80 1.97 1du6A9 ARG 8 HG2 -0.04 0.36 -0.14 -0.04 1.67 1.80 1du6A9 ARG 8 HG3 -0.06 -0.14 -0.45 -0.04 1.67 0.98 1du6A9 ARG 8 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1du6A9 ARG 8 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 1du6A9 HIS 9 H -0.38 -0.14 0.12 -0.55 8.41 7.48 1du6A9 HIS 9 HA 0.02 0.21 0.59 -0.75 4.63 4.70 1du6A9 HIS 9 HB2 0.01 0.16 -0.07 -0.04 3.26 3.32 1du6A9 HIS 9 HB3 0.01 0.16 0.03 -0.04 3.20 3.36 1du6A9 HIS 9 HD2 0.01 0.15 -0.15 -0.04 6.97 6.93 1du6A9 HIS 9 HE1 0.01 0.05 0.06 -0.04 7.75 7.81 1du6A9 MET 10 H -0.07 -0.14 0.19 -0.55 8.47 7.90 1du6A9 MET 10 HA 0.06 -0.06 0.39 -0.75 4.52 4.15 1du6A9 MET 10 HB2 0.03 0.20 0.52 -0.04 2.15 2.85 1du6A9 MET 10 HB3 0.00 -0.05 0.12 -0.04 2.03 2.06 1du6A9 MET 10 HG2 0.04 -0.09 -0.13 -0.04 2.63 2.40 1du6A9 MET 10 HG3 0.06 0.06 -0.69 -0.04 2.56 1.95 1du6A9 MET 10 HE3 0.18 0.02 0.05 -0.04 2.10 2.30 1du6A9 ASN 11 H 0.28 -0.03 0.10 -0.55 8.53 8.33 1du6A9 ASN 11 HA 0.04 0.08 0.32 -0.75 4.76 4.44 1du6A9 ASN 11 HB2 0.02 -0.07 -0.41 -0.04 2.88 2.37 1du6A9 ASN 11 HB3 -0.01 -0.08 0.05 -0.04 2.79 2.71 1du6A9 ASN 11 HD21 -0.01 -0.17 0.10 -0.04 7.03 6.91 1du6A9 ASN 11 HD22 -0.01 0.43 0.11 -0.04 7.74 8.24 1du6A9 LYS 12 H -0.02 0.15 0.12 -0.55 8.42 8.11 1du6A9 LYS 12 HA -0.04 0.14 0.37 -0.75 4.32 4.03 1du6A9 LYS 12 HB2 -0.03 0.04 0.19 -0.04 1.87 2.03 1du6A9 LYS 12 HB3 -0.04 0.08 0.15 -0.04 1.79 1.94 1du6A9 LYS 12 HG2 -0.03 0.07 0.16 -0.04 1.46 1.63 1du6A9 LYS 12 HG3 -0.03 -0.10 0.15 -0.04 1.46 1.44 1du6A9 LYS 12 HD2 -0.02 0.05 0.06 -0.04 1.69 1.73 1du6A9 LYS 12 HD3 -0.02 0.02 0.08 -0.04 1.68 1.72 1du6A9 LYS 12 HE2 -0.02 0.03 0.04 -0.04 2.99 3.00 1du6A9 LYS 12 HE3 -0.03 -0.01 0.07 -0.04 2.99 2.98 1du6A9 GLN 13 H -0.03 0.17 0.10 -0.55 8.47 8.16 1du6A9 GLN 13 HA -0.03 0.21 0.59 -0.75 4.36 4.38 1du6A9 GLN 13 HB2 -0.03 0.03 0.11 -0.04 2.15 2.22 1du6A9 GLN 13 HB3 -0.04 -0.02 0.18 -0.04 2.02 2.11 1du6A9 GLN 13 HG2 -0.02 -0.03 -0.01 -0.04 2.40 2.30 1du6A9 GLN 13 HG3 -0.02 0.05 0.03 -0.04 2.39 2.41 1du6A9 GLN 13 HE21 -0.02 0.04 -0.12 -0.04 6.97 6.82 1du6A9 GLN 13 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 1du6A9 ALA 14 H -0.03 0.21 -0.95 -0.55 8.40 7.08 1du6A9 ALA 14 HA -0.08 0.05 0.37 -0.75 4.34 3.92 1du6A9 ALA 14 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.32 1du6A9 THR 15 H -0.07 0.54 0.01 -0.55 8.28 8.22 1du6A9 THR 15 HA -0.34 0.02 0.37 -0.75 4.39 3.68 1du6A9 THR 15 HB -0.01 0.11 0.14 -0.04 4.32 4.51 1du6A9 THR 15 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.21 1du6A9 GLU 16 H -0.09 0.10 -0.90 -0.55 8.60 7.17 1du6A9 GLU 16 HA -0.10 0.09 0.58 -0.75 4.29 4.11 1du6A9 GLU 16 HB2 -0.05 0.10 0.17 -0.04 2.09 2.27 1du6A9 GLU 16 HB3 -0.05 -0.00 0.03 -0.04 1.99 1.92 1du6A9 GLU 16 HG2 -0.05 0.01 -0.03 -0.04 2.34 2.23 1du6A9 GLU 16 HG3 -0.03 0.01 0.02 -0.04 2.34 2.29 1du6A9 ILE 17 H -0.10 0.47 0.05 -0.55 8.25 8.12 1du6A9 ILE 17 HA -0.03 0.04 0.43 -0.75 4.18 3.86 1du6A9 ILE 17 HB -0.10 0.14 0.34 -0.04 1.89 2.22 1du6A9 ILE 17 HG12 -0.05 0.11 -0.13 -0.04 1.49 1.37 1du6A9 ILE 17 HG13 -0.05 -0.03 -0.04 -0.04 1.21 1.04 1du6A9 ILE 17 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1du6A9 ILE 17 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 1du6A9 LEU 18 H -0.27 0.87 0.02 -0.55 8.37 8.44 1du6A9 LEU 18 HA -0.12 0.04 0.36 -0.75 4.35 3.88 1du6A9 LEU 18 HB2 -1.23 0.09 0.08 -0.04 1.64 0.54 1du6A9 LEU 18 HB3 -2.16 0.00 -0.02 -0.04 1.64 -0.58 1du6A9 LEU 18 HG -0.36 0.19 -0.10 -0.04 1.64 1.32 1du6A9 LEU 18 HD13 -0.80 -0.02 -0.13 -0.04 0.93 -0.07 1du6A9 LEU 18 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 1du6A9 ASN 19 H -0.32 0.44 -0.34 -0.55 8.53 7.77 1du6A9 ASN 19 HA 0.24 0.04 0.46 -0.75 4.76 4.75 1du6A9 ASN 19 HB2 -0.07 0.15 0.21 -0.04 2.88 3.13 1du6A9 ASN 19 HB3 -0.19 0.00 0.25 -0.04 2.79 2.80 1du6A9 ASN 19 HD21 -0.13 0.02 0.02 -0.04 7.03 6.90 1du6A9 ASN 19 HD22 -0.57 -0.01 0.01 -0.04 7.74 7.13 1du6A9 GLU 20 H -0.07 0.84 -0.10 -0.55 8.60 8.73 1du6A9 GLU 20 HA 0.01 -0.02 0.49 -0.75 4.29 4.02 1du6A9 GLU 20 HB2 -0.00 0.25 0.23 -0.04 2.09 2.52 1du6A9 GLU 20 HB3 0.05 -0.04 0.01 -0.04 1.99 1.96 1du6A9 GLU 20 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1du6A9 GLU 20 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.32 1du6A9 TYR 21 H 0.17 0.42 -0.38 -0.55 8.29 7.95 1du6A9 TYR 21 HA 0.20 0.05 0.54 -0.75 4.56 4.60 1du6A9 TYR 21 HB2 0.10 -0.00 0.07 -0.04 3.06 3.19 1du6A9 TYR 21 HB3 0.15 -0.01 0.12 -0.04 2.98 3.21 1du6A9 TYR 21 HD2 0.36 -0.00 -0.04 -0.04 7.15 7.43 1du6A9 TYR 21 HE2 0.04 -0.04 -0.06 -0.04 6.85 6.76 1du6A9 PHE 22 H 0.33 0.54 -0.18 -0.55 8.34 8.48 1du6A9 PHE 22 HA 0.15 0.07 0.51 -0.75 4.62 4.59 1du6A9 PHE 22 HB2 0.22 -0.04 0.08 -0.04 3.15 3.37 1du6A9 PHE 22 HB3 0.55 -0.02 0.17 -0.04 3.06 3.71 1du6A9 PHE 22 HD2 0.35 -0.05 -0.00 -0.04 7.28 7.54 1du6A9 PHE 22 HE2 0.10 -0.05 0.03 -0.04 7.38 7.42 1du6A9 PHE 22 HZ 0.11 0.23 -0.23 -0.04 7.32 7.39 1du6A9 TYR 23 H 0.53 0.80 0.07 -0.55 8.29 9.15 1du6A9 TYR 23 HA -0.10 0.05 0.45 -0.75 4.56 4.20 1du6A9 TYR 23 HB2 0.07 0.10 0.23 -0.04 3.06 3.41 1du6A9 TYR 23 HB3 0.03 -0.05 0.01 -0.04 2.98 2.93 1du6A9 TYR 23 HD2 0.21 -0.04 0.07 -0.04 7.15 7.34 1du6A9 TYR 23 HE2 0.17 -0.02 0.01 -0.04 6.85 6.98 1du6A9 SER 24 H 0.13 0.33 -0.06 -0.55 8.46 8.31 1du6A9 SER 24 HA -0.04 -0.03 0.35 -0.75 4.49 4.02 1du6A9 SER 24 HB2 -0.20 -0.09 0.06 -0.04 3.95 3.68 1du6A9 SER 24 HB3 -0.02 0.07 0.22 -0.04 3.93 4.16 1du6A9 HIS 25 H 0.00 0.14 -1.12 -0.55 8.41 6.89 1du6A9 HIS 25 HA -0.03 0.08 0.69 -0.75 4.63 4.62 1du6A9 HIS 25 HB2 -0.15 0.35 0.07 -0.04 3.26 3.49 1du6A9 HIS 25 HB3 -0.07 -0.02 0.07 -0.04 3.20 3.13 1du6A9 HIS 25 HD2 -0.09 0.10 0.05 -0.04 6.97 6.99 1du6A9 HIS 25 HE1 0.05 -0.04 -0.03 -0.04 7.75 7.68 1du6A9 LEU 26 H -0.07 0.89 -0.19 -0.55 8.37 8.45 1du6A9 LEU 26 HA -0.36 0.14 0.52 -0.75 4.35 3.89 1du6A9 LEU 26 HB2 -0.31 -0.03 0.25 -0.04 1.64 1.50 1du6A9 LEU 26 HB3 -0.15 -0.01 0.17 -0.04 1.64 1.61 1du6A9 LEU 26 HG -0.17 -0.11 -0.19 -0.04 1.64 1.13 1du6A9 LEU 26 HD13 -0.33 0.01 0.03 -0.04 0.93 0.60 1du6A9 LEU 26 HD23 -0.28 -0.01 -0.01 -0.04 0.89 0.55 1du6A9 SER 27 H -0.05 0.16 -0.19 -0.55 8.46 7.83 1du6A9 SER 27 HA -0.06 -0.01 0.31 -0.75 4.49 3.98 1du6A9 SER 27 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 1du6A9 SER 27 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 1du6A9 ASN 28 H -0.00 0.17 -0.87 -0.55 8.53 7.28 1du6A9 ASN 28 HA -0.07 0.06 0.30 -0.75 4.76 4.30 1du6A9 ASN 28 HB2 -0.03 -0.01 -0.48 -0.04 2.88 2.32 1du6A9 ASN 28 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.78 1du6A9 ASN 28 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.87 1du6A9 ASN 28 HD22 -0.12 -0.05 -0.04 -0.04 7.74 7.49 1du6A9 PRO 29 HA 0.05 0.06 0.58 -0.51 4.44 4.63 1du6A9 PRO 29 HB2 0.54 -0.18 0.18 -0.04 2.28 2.79 1du6A9 PRO 29 HB3 0.28 0.06 0.12 -0.04 2.02 2.43 1du6A9 PRO 29 HG2 0.35 -0.05 0.15 -0.04 2.03 2.44 1du6A9 PRO 29 HG3 -0.16 0.18 0.13 -0.04 2.03 2.15 1du6A9 PRO 29 HD2 0.19 -0.01 0.13 -0.04 3.68 3.95 1du6A9 PRO 29 HD3 -0.00 0.28 0.03 -0.04 3.65 3.92 1du6A9 TYR 30 H 0.58 0.15 0.09 -0.55 8.29 8.55 1du6A9 TYR 30 HA 0.14 0.01 0.27 -0.75 4.56 4.23 1du6A9 TYR 30 HB2 0.06 0.06 -0.36 -0.04 3.06 2.78 1du6A9 TYR 30 HB3 0.05 -0.07 0.13 -0.04 2.98 3.05 1du6A9 TYR 30 HD2 0.10 -0.04 0.04 -0.04 7.15 7.20 1du6A9 TYR 30 HE2 0.07 0.04 0.02 -0.04 6.85 6.94 1du6A9 PRO 31 HA 0.10 0.04 0.40 -0.51 4.44 4.46 1du6A9 PRO 31 HB2 -0.17 -0.05 0.04 -0.04 2.28 2.06 1du6A9 PRO 31 HB3 0.25 -0.06 -0.00 -0.04 2.02 2.17 1du6A9 PRO 31 HG2 0.12 -0.02 -0.04 -0.04 2.03 2.05 1du6A9 PRO 31 HG3 0.12 0.14 -0.09 -0.04 2.03 2.16 1du6A9 PRO 31 HD2 0.22 0.05 0.04 -0.04 3.68 3.95 1du6A9 PRO 31 HD3 0.36 0.02 -0.26 -0.04 3.65 3.73 1du6A9 SER 32 H 0.05 0.14 0.27 -0.55 8.46 8.37 1du6A9 SER 32 HA 0.01 0.20 0.37 -0.75 4.49 4.31 1du6A9 SER 32 HB2 0.01 -0.15 0.15 -0.04 3.95 3.92 1du6A9 SER 32 HB3 0.01 -0.08 0.23 -0.04 3.93 4.05 1du6A9 GLU 33 H -0.01 0.22 0.17 -0.55 8.60 8.43 1du6A9 GLU 33 HA -0.05 0.11 0.39 -0.75 4.29 3.99 1du6A9 GLU 33 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 1du6A9 GLU 33 HB3 -0.02 0.03 0.01 -0.04 1.99 1.97 1du6A9 GLU 33 HG2 -0.02 0.01 0.06 -0.04 2.34 2.34 1du6A9 GLU 33 HG3 -0.03 0.03 0.06 -0.04 2.34 2.36 1du6A9 GLU 34 H -0.02 0.04 -0.39 -0.55 8.60 7.69 1du6A9 GLU 34 HA -0.03 0.13 0.42 -0.75 4.29 4.06 1du6A9 GLU 34 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 1du6A9 GLU 34 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1du6A9 GLU 34 HG2 -0.02 0.01 -0.18 -0.04 2.34 2.11 1du6A9 GLU 34 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 1du6A9 ALA 35 H -0.01 0.08 -0.15 -0.55 8.40 7.78 1du6A9 ALA 35 HA -0.08 0.07 0.32 -0.75 4.34 3.90 1du6A9 ALA 35 HB3 0.12 0.04 0.02 -0.04 1.41 1.56 1du6A9 LYS 36 H -0.10 0.52 -0.36 -0.55 8.42 7.92 1du6A9 LYS 36 HA -0.26 0.04 0.34 -0.75 4.32 3.68 1du6A9 LYS 36 HB2 -0.29 0.13 -0.02 -0.04 1.87 1.65 1du6A9 LYS 36 HB3 -0.12 0.08 0.06 -0.04 1.79 1.76 1du6A9 LYS 36 HG2 -0.10 -0.13 -0.22 -0.04 1.46 0.96 1du6A9 LYS 36 HG3 -0.12 0.03 -0.11 -0.04 1.46 1.21 1du6A9 LYS 36 HD2 -0.06 0.07 0.01 -0.04 1.69 1.66 1du6A9 LYS 36 HD3 -0.04 -0.15 -0.07 -0.04 1.68 1.38 1du6A9 LYS 36 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1du6A9 LYS 36 HE3 -0.07 0.11 -0.03 -0.04 2.99 2.96 1du6A9 GLU 37 H -0.07 0.50 -0.11 -0.55 8.60 8.37 1du6A9 GLU 37 HA -0.05 -0.10 0.37 -0.75 4.29 3.75 1du6A9 GLU 37 HB2 -0.04 0.38 0.25 -0.04 2.09 2.64 1du6A9 GLU 37 HB3 -0.04 0.03 -0.01 -0.04 1.99 1.93 1du6A9 GLU 37 HG2 -0.03 -0.11 0.09 -0.04 2.34 2.25 1du6A9 GLU 37 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 1du6A9 GLU 38 H -0.08 0.40 -0.74 -0.55 8.60 7.63 1du6A9 GLU 38 HA -0.06 0.02 0.43 -0.75 4.29 3.93 1du6A9 GLU 38 HB2 -0.11 0.11 0.23 -0.04 2.09 2.28 1du6A9 GLU 38 HB3 -0.12 -0.04 -0.02 -0.04 1.99 1.77 1du6A9 GLU 38 HG2 -0.05 -0.03 -0.02 -0.04 2.34 2.19 1du6A9 GLU 38 HG3 -0.05 0.06 -0.08 -0.04 2.34 2.22 1du6A9 LEU 39 H -0.14 0.79 0.15 -0.55 8.37 8.61 1du6A9 LEU 39 HA -0.11 0.02 0.36 -0.75 4.35 3.87 1du6A9 LEU 39 HB2 -0.06 0.03 0.06 -0.04 1.64 1.63 1du6A9 LEU 39 HB3 -0.06 -0.08 0.01 -0.04 1.64 1.46 1du6A9 LEU 39 HG -0.30 0.29 0.12 -0.04 1.64 1.71 1du6A9 LEU 39 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.93 1du6A9 LEU 39 HD23 -0.38 -0.01 -0.04 -0.04 0.89 0.42 1du6A9 ALA 40 H -0.07 0.66 -0.42 -0.55 8.40 8.03 1du6A9 ALA 40 HA -0.02 -0.09 0.25 -0.75 4.34 3.72 1du6A9 ALA 40 HB3 -0.03 0.05 -0.02 -0.04 1.41 1.37 1du6A9 LYS 41 H -0.04 0.56 -0.14 -0.55 8.42 8.25 1du6A9 LYS 41 HA -0.02 0.00 0.51 -0.75 4.32 4.06 1du6A9 LYS 41 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 1du6A9 LYS 41 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 1du6A9 LYS 41 HG2 -0.03 -0.08 0.03 -0.04 1.46 1.34 1du6A9 LYS 41 HG3 -0.04 0.29 0.26 -0.04 1.46 1.93 1du6A9 LYS 41 HD2 -0.04 -0.10 -0.01 -0.04 1.69 1.50 1du6A9 LYS 41 HD3 -0.04 0.13 -0.18 -0.04 1.68 1.55 1du6A9 LYS 41 HE2 -0.03 -0.04 -0.25 -0.04 2.99 2.63 1du6A9 LYS 41 HE3 -0.03 -0.05 -0.09 -0.04 2.99 2.78 1du6A9 LYS 42 H -0.05 0.28 -0.57 -0.55 8.42 7.53 1du6A9 LYS 42 HA -0.04 0.06 0.38 -0.75 4.32 3.97 1du6A9 LYS 42 HB2 -0.06 0.12 0.23 -0.04 1.87 2.11 1du6A9 LYS 42 HB3 -0.05 -0.07 -0.03 -0.04 1.79 1.60 1du6A9 LYS 42 HG2 -0.06 -0.04 -0.02 -0.04 1.46 1.30 1du6A9 LYS 42 HG3 -0.05 0.01 -0.00 -0.04 1.46 1.38 1du6A9 LYS 42 HD2 -0.09 0.17 -0.46 -0.04 1.69 1.27 1du6A9 LYS 42 HD3 -0.12 -0.05 -0.09 -0.04 1.68 1.39 1du6A9 LYS 42 HE2 -0.06 0.00 -0.06 -0.04 2.99 2.82 1du6A9 LYS 42 HE3 -0.08 0.00 -0.14 -0.04 2.99 2.74 1du6A9 CYS 43 H -0.03 0.31 -0.07 -0.55 8.50 8.16 1du6A9 CYS 43 HA -0.02 0.16 0.68 -0.75 4.58 4.65 1du6A9 CYS 43 HB2 -0.03 0.06 0.06 -0.04 2.97 3.01 1du6A9 CYS 43 HB3 -0.01 -0.06 -0.10 -0.04 2.97 2.76 1du6A9 GLY 44 H -0.02 0.19 -0.21 -0.55 8.43 7.84 1du6A9 GLY 44 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1du6A9 GLY 44 HA3 -0.01 0.13 0.58 -0.51 4.01 4.20 1du6A9 ILE 45 H -0.01 0.30 0.02 -0.55 8.25 8.01 1du6A9 ILE 45 HA 0.02 0.22 0.78 -0.75 4.18 4.43 1du6A9 ILE 45 HB 0.02 -0.05 0.17 -0.04 1.89 1.99 1du6A9 ILE 45 HG12 -0.00 0.06 0.07 -0.04 1.49 1.57 1du6A9 ILE 45 HG13 0.00 0.01 -0.01 -0.04 1.21 1.17 1du6A9 ILE 45 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 1du6A9 ILE 45 HD13 -0.02 0.05 -0.03 -0.04 0.88 0.83 1du6A9 THR 46 H 0.01 0.20 0.12 -0.55 8.28 8.06 1du6A9 THR 46 HA 0.00 0.17 0.58 -0.75 4.39 4.40 1du6A9 THR 46 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 1du6A9 THR 46 HG23 0.01 0.09 -0.08 -0.04 1.22 1.20 1du6A9 VAL 47 H -0.00 0.32 0.13 -0.55 8.24 8.14 1du6A9 VAL 47 HA 0.00 0.09 0.39 -0.75 4.13 3.86 1du6A9 VAL 47 HB -0.01 0.07 0.17 -0.04 2.12 2.32 1du6A9 VAL 47 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1du6A9 VAL 47 HG23 -0.03 0.03 -0.02 -0.04 0.95 0.90 1du6A9 SER 48 H 0.01 0.17 -0.28 -0.55 8.46 7.82 1du6A9 SER 48 HA 0.03 0.03 0.36 -0.75 4.49 4.16 1du6A9 SER 48 HB2 0.02 0.13 -0.03 -0.04 3.95 4.02 1du6A9 SER 48 HB3 0.01 0.07 0.08 -0.04 3.93 4.05 1du6A9 GLN 49 H 0.04 0.37 -0.41 -0.55 8.47 7.92 1du6A9 GLN 49 HA 0.08 0.06 0.38 -0.75 4.36 4.13 1du6A9 GLN 49 HB2 0.03 0.00 0.25 -0.04 2.15 2.39 1du6A9 GLN 49 HB3 0.04 -0.02 0.03 -0.04 2.02 2.03 1du6A9 GLN 49 HG2 0.02 -0.09 0.05 -0.04 2.40 2.34 1du6A9 GLN 49 HG3 0.05 0.05 0.05 -0.04 2.39 2.50 1du6A9 GLN 49 HE21 0.02 -0.00 0.03 -0.04 6.97 6.98 1du6A9 GLN 49 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 1du6A9 VAL 50 H 0.08 0.18 -0.25 -0.55 8.24 7.70 1du6A9 VAL 50 HA 0.37 0.09 0.63 -0.75 4.13 4.47 1du6A9 VAL 50 HB 0.02 -0.04 0.18 -0.04 2.12 2.25 1du6A9 VAL 50 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.71 1du6A9 VAL 50 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.78 1du6A9 SER 51 H 0.06 1.51 0.37 -0.55 8.46 9.85 1du6A9 SER 51 HA 0.02 0.01 0.30 -0.75 4.49 4.07 1du6A9 SER 51 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 1du6A9 SER 51 HB3 0.02 -0.10 -0.48 -0.04 3.93 3.33 1du6A9 ASN 52 H 0.11 0.51 -0.22 -0.55 8.53 8.38 1du6A9 ASN 52 HA 0.05 0.06 0.51 -0.75 4.76 4.63 1du6A9 ASN 52 HB2 0.06 0.29 0.13 -0.04 2.88 3.33 1du6A9 ASN 52 HB3 0.05 -0.00 -0.11 -0.04 2.79 2.69 1du6A9 ASN 52 HD21 0.02 -0.10 -0.05 -0.04 7.03 6.86 1du6A9 ASN 52 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.67 1du6A9 TRP 53 H 0.31 0.28 -0.24 -0.55 7.97 7.78 1du6A9 TRP 53 HA -0.08 0.00 0.37 -0.75 4.62 4.15 1du6A9 TRP 53 HB2 -0.01 0.39 0.32 -0.04 3.23 3.89 1du6A9 TRP 53 HB3 0.02 -0.04 0.20 -0.04 3.23 3.36 1du6A9 TRP 53 HD1 -0.09 -0.00 0.04 -0.04 7.22 7.13 1du6A9 TRP 53 HE1 -0.13 0.01 0.01 -0.04 10.20 10.05 1du6A9 TRP 53 HE3 -1.89 0.02 -0.35 -0.04 7.59 5.32 1du6A9 TRP 53 HZ2 -0.13 0.02 -0.04 -0.04 7.44 7.25 1du6A9 TRP 53 HZ3 -1.54 0.04 -0.08 -0.04 7.13 5.51 1du6A9 TRP 53 HH2 0.18 0.02 -0.10 -0.04 7.19 7.25 1du6A9 PHE 54 H 0.77 0.54 -0.18 -0.55 8.34 8.91 1du6A9 PHE 54 HA -0.27 0.08 0.54 -0.75 4.62 4.22 1du6A9 PHE 54 HB2 0.05 0.08 0.04 -0.04 3.15 3.28 1du6A9 PHE 54 HB3 -0.00 0.01 0.01 -0.04 3.06 3.04 1du6A9 PHE 54 HD2 0.23 0.23 0.05 -0.04 7.28 7.75 1du6A9 PHE 54 HE2 0.15 -0.02 -0.05 -0.04 7.38 7.42 1du6A9 PHE 54 HZ 0.06 -0.04 -0.05 -0.04 7.32 7.25 1du6A9 GLY 55 H 0.14 0.34 -0.14 -0.55 8.43 8.22 1du6A9 GLY 55 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 1du6A9 GLY 55 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 1du6A9 ASN 56 H -0.14 0.26 -0.72 -0.55 8.53 7.39 1du6A9 ASN 56 HA -0.09 0.13 0.76 -0.75 4.76 4.81 1du6A9 ASN 56 HB2 -0.14 0.22 0.03 -0.04 2.88 2.95 1du6A9 ASN 56 HB3 -0.28 0.01 -0.04 -0.04 2.79 2.44 1du6A9 ASN 56 HD21 -0.06 0.04 -0.09 -0.04 7.03 6.89 1du6A9 ASN 56 HD22 -0.05 -0.04 -0.01 -0.04 7.74 7.60 1du6A9 LYS 57 H -0.46 0.39 0.06 -0.55 8.42 7.85 1du6A9 LYS 57 HA -0.20 0.03 0.69 -0.75 4.32 4.08 1du6A9 LYS 57 HB2 -1.40 0.21 0.24 -0.04 1.87 0.88 1du6A9 LYS 57 HB3 -1.09 0.06 0.04 -0.04 1.79 0.76 1du6A9 LYS 57 HG2 -0.60 0.03 0.06 -0.04 1.46 0.90 1du6A9 LYS 57 HG3 -0.35 -0.07 0.14 -0.04 1.46 1.14 1du6A9 LYS 57 HD2 -1.06 0.02 0.02 -0.04 1.69 0.62 1du6A9 LYS 57 HD3 -1.60 -0.02 0.01 -0.04 1.68 0.03 1du6A9 LYS 57 HE2 -0.39 -0.02 0.01 -0.04 2.99 2.54 1du6A9 LYS 57 HE3 -0.84 0.00 0.02 -0.04 2.99 2.14 1du6A9 ARG 58 H -0.14 0.65 -0.08 -0.55 8.46 8.34 1du6A9 ARG 58 HA 0.33 0.10 0.22 -0.75 4.34 4.24 1du6A9 ARG 58 HB2 0.06 0.04 0.06 -0.04 1.90 2.02 1du6A9 ARG 58 HB3 0.00 -0.00 -0.06 -0.04 1.80 1.71 1du6A9 ARG 58 HG2 0.30 0.07 0.15 -0.04 1.67 2.15 1du6A9 ARG 58 HG3 0.20 -0.09 0.05 -0.04 1.67 1.79 1du6A9 ARG 58 HD2 -0.09 0.03 -0.07 -0.04 3.22 3.06 1du6A9 ARG 58 HD3 -0.26 -0.01 0.00 -0.04 3.22 2.91 1du6A9 ILE 59 H 0.01 0.05 -1.17 -0.55 8.25 6.60 1du6A9 ILE 59 HA 0.04 0.15 0.55 -0.75 4.18 4.18 1du6A9 ILE 59 HB -0.00 0.06 0.02 -0.04 1.89 1.93 1du6A9 ILE 59 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 1du6A9 ILE 59 HG13 0.01 0.01 -0.24 -0.04 1.21 0.95 1du6A9 ILE 59 HG23 -0.02 -0.02 0.15 -0.04 0.93 1.00 1du6A9 ILE 59 HD13 0.01 0.00 -0.02 -0.04 0.88 0.84 1du6A9 ARG 60 H 0.03 0.16 0.08 -0.55 8.46 8.19 1du6A9 ARG 60 HA 0.00 0.18 0.63 -0.75 4.34 4.39 1du6A9 ARG 60 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 1du6A9 ARG 60 HB3 -0.00 0.01 -0.04 -0.04 1.80 1.73 1du6A9 ARG 60 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 1du6A9 ARG 60 HG3 -0.01 0.05 0.03 -0.04 1.67 1.70 1du6A9 ARG 60 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1du6A9 ARG 60 HD3 0.00 -0.00 0.02 -0.04 3.22 3.19 1du6A9 TYR 61 H 0.14 0.08 -0.10 -0.55 8.29 7.86 1du6A9 TYR 61 HA -0.02 0.09 0.67 -0.75 4.56 4.55 1du6A9 TYR 61 HB2 -0.03 -0.14 0.21 -0.04 3.06 3.06 1du6A9 TYR 61 HB3 0.21 0.04 0.27 -0.04 2.98 3.46 1du6A9 TYR 61 HD2 -0.04 0.00 0.03 -0.04 7.15 7.10 1du6A9 TYR 61 HE2 -0.49 -0.03 -0.01 -0.04 6.85 6.29 1du6A9 LYS 62 H 0.02 0.26 -0.95 -0.55 8.42 7.21 1du6A9 LYS 62 HA 0.03 0.09 0.65 -0.75 4.32 4.35 1du6A9 LYS 62 HB2 0.28 -0.10 -0.32 -0.04 1.87 1.69 1du6A9 LYS 62 HB3 0.16 0.10 0.15 -0.04 1.79 2.17 1du6A9 LYS 62 HG2 0.30 0.02 0.12 -0.04 1.46 1.86 1du6A9 LYS 62 HG3 0.48 -0.07 0.08 -0.04 1.46 1.91 1du6A9 LYS 62 HD2 0.03 0.02 -0.20 -0.04 1.69 1.49 1du6A9 LYS 62 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1du6A9 LYS 62 HE2 0.09 -0.07 0.04 -0.04 2.99 3.01 1du6A9 LYS 62 HE3 0.10 0.07 0.12 -0.04 2.99 3.25 1du6A9 LYS 63 H -0.11 0.07 -0.04 -0.55 8.42 7.78 1du6A9 LYS 63 HA -0.05 0.11 0.48 -0.75 4.32 4.11 1du6A9 LYS 63 HB2 -0.06 -0.02 -0.25 -0.04 1.87 1.50 1du6A9 LYS 63 HB3 -0.07 -0.00 0.15 -0.04 1.79 1.82 1du6A9 LYS 63 HG2 -0.02 0.20 0.24 -0.04 1.46 1.83 1du6A9 LYS 63 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.38 1du6A9 LYS 63 HD2 -0.03 -0.06 0.06 -0.04 1.69 1.62 1du6A9 LYS 63 HD3 -0.04 -0.02 0.13 -0.04 1.68 1.71 1du6A9 LYS 63 HE2 -0.03 0.09 0.08 -0.04 2.99 3.09 1du6A9 LYS 63 HE3 -0.02 -0.04 0.05 -0.04 2.99 2.94 1du6A9 ASN 64 H -0.12 0.07 -0.04 -0.55 8.53 7.89 1du6A9 ASN 64 HA -0.13 0.04 0.09 -0.75 4.76 4.00 1du6A9 ASN 64 HB2 -0.07 -0.03 0.01 -0.04 2.88 2.75 1du6A9 ASN 64 HB3 -0.07 0.06 -0.15 -0.04 2.79 2.58 1du6A9 ASN 64 HD21 -0.06 -0.07 0.05 -0.04 7.03 6.91 1du6A9 ASN 64 HD22 -0.05 -0.03 0.04 -0.04 7.74 7.66