============================================================================= 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 17.717 4.139 -19.101 -99.200 -91.000 HIS 9 0.900 7.483 7.852 -12.627 -99.200 -91.000 TYR 21 0.840 -7.628 -2.007 -6.506 -99.200 -91.000 PHE 22 1.000 -5.056 -3.072 -14.613 -99.200 -91.000 TYR 23 0.840 -1.463 -8.003 -13.775 -99.200 -91.000 HIS 25 0.900 -10.507 -7.073 -7.116 -99.200 -91.000 TYR 30 0.840 -13.742 -0.599 -14.710 -99.200 -91.000 TRP 53 1.040 0.590 1.031 -12.368 -99.200 -91.000 TRP6 53 1.020 -0.980 -0.724 -12.490 -99.200 -91.000 PHE 54 1.000 -4.903 1.423 -10.707 -99.200 -91.000 TYR 61 0.840 -2.858 -6.396 -18.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du6A6 SER 1 HA -0.02 -0.04 0.21 -0.75 4.49 3.89 1du6A6 SER 1 HB2 -0.04 0.07 -0.01 -0.04 3.95 3.93 1du6A6 SER 1 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1du6A6 SER 2 H 0.00 0.06 0.06 -0.55 8.46 8.03 1du6A6 SER 2 HA 0.01 0.01 0.31 -0.75 4.49 4.07 1du6A6 SER 2 HB2 -0.00 0.02 -0.31 -0.04 3.95 3.61 1du6A6 SER 2 HB3 -0.01 0.08 0.08 -0.04 3.93 4.04 1du6A6 GLY 3 H 0.01 0.09 0.14 -0.55 8.43 8.11 1du6A6 GLY 3 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.80 1du6A6 GLY 3 HA3 -0.07 0.18 0.77 -0.51 4.01 4.38 1du6A6 HIS 4 H -0.09 0.17 0.13 -0.55 8.41 8.07 1du6A6 HIS 4 HA 0.00 0.04 0.27 -0.75 4.63 4.18 1du6A6 HIS 4 HB2 0.00 0.12 -0.46 -0.04 3.26 2.89 1du6A6 HIS 4 HB3 0.00 -0.01 0.22 -0.04 3.20 3.37 1du6A6 HIS 4 HD2 -0.01 -0.00 0.00 -0.04 6.97 6.92 1du6A6 HIS 4 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 1du6A6 ILE 5 H 0.05 0.03 -0.19 -0.55 8.25 7.59 1du6A6 ILE 5 HA 0.06 0.14 0.58 -0.75 4.18 4.20 1du6A6 ILE 5 HB 0.04 -0.01 0.16 -0.04 1.89 2.03 1du6A6 ILE 5 HG12 0.03 0.02 -0.03 -0.04 1.49 1.46 1du6A6 ILE 5 HG13 0.04 0.12 -0.29 -0.04 1.21 1.04 1du6A6 ILE 5 HG23 0.03 -0.00 -0.09 -0.04 0.93 0.83 1du6A6 ILE 5 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 1du6A6 GLU 6 H 0.06 0.33 0.02 -0.55 8.60 8.46 1du6A6 GLU 6 HA 0.10 0.04 0.54 -0.75 4.29 4.21 1du6A6 GLU 6 HB2 0.05 -0.01 -0.19 -0.04 2.09 1.90 1du6A6 GLU 6 HB3 0.07 0.06 -0.02 -0.04 1.99 2.06 1du6A6 GLU 6 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.22 1du6A6 GLU 6 HG3 0.09 0.17 0.14 -0.04 2.34 2.69 1du6A6 GLY 7 H 0.07 0.08 -0.02 -0.55 8.43 8.01 1du6A6 GLY 7 HA2 0.04 0.09 0.40 -0.51 4.01 4.04 1du6A6 GLY 7 HA3 0.04 -0.07 0.40 -0.51 4.01 3.88 1du6A6 ARG 8 H 0.03 0.05 0.10 -0.55 8.46 8.09 1du6A6 ARG 8 HA 0.04 0.13 0.57 -0.75 4.34 4.33 1du6A6 ARG 8 HB2 -0.00 -0.04 0.16 -0.04 1.90 1.97 1du6A6 ARG 8 HB3 -0.00 0.02 -0.02 -0.04 1.80 1.75 1du6A6 ARG 8 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 1du6A6 ARG 8 HG3 0.02 -0.04 -0.00 -0.04 1.67 1.61 1du6A6 ARG 8 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1du6A6 ARG 8 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 1du6A6 HIS 9 H 0.09 0.28 0.09 -0.55 8.41 8.33 1du6A6 HIS 9 HA 0.04 -0.03 0.58 -0.75 4.63 4.46 1du6A6 HIS 9 HB2 0.03 0.08 -0.44 -0.04 3.26 2.89 1du6A6 HIS 9 HB3 0.04 0.01 0.08 -0.04 3.20 3.29 1du6A6 HIS 9 HD2 0.04 -0.02 -0.11 -0.04 6.97 6.83 1du6A6 HIS 9 HE1 0.07 -0.03 -0.02 -0.04 7.75 7.73 1du6A6 MET 10 H 0.03 0.04 0.04 -0.55 8.47 8.04 1du6A6 MET 10 HA 0.06 -0.10 0.38 -0.75 4.52 4.11 1du6A6 MET 10 HB2 0.10 0.29 0.41 -0.04 2.15 2.90 1du6A6 MET 10 HB3 0.08 -0.17 0.16 -0.04 2.03 2.06 1du6A6 MET 10 HG2 0.28 -0.12 -0.28 -0.04 2.63 2.47 1du6A6 MET 10 HG3 0.22 0.21 -0.34 -0.04 2.56 2.60 1du6A6 MET 10 HE3 0.10 -0.04 -0.01 -0.04 2.10 2.11 1du6A6 ASN 11 H 0.01 -0.04 0.12 -0.55 8.53 8.07 1du6A6 ASN 11 HA 0.01 0.26 0.66 -0.75 4.76 4.93 1du6A6 ASN 11 HB2 -0.01 -0.02 0.16 -0.04 2.88 2.97 1du6A6 ASN 11 HB3 -0.02 -0.16 0.03 -0.04 2.79 2.60 1du6A6 ASN 11 HD21 -0.02 -0.12 -0.01 -0.04 7.03 6.84 1du6A6 ASN 11 HD22 -0.01 0.14 0.08 -0.04 7.74 7.91 1du6A6 LYS 12 H -0.00 0.17 0.13 -0.55 8.42 8.16 1du6A6 LYS 12 HA 0.00 0.20 0.43 -0.75 4.32 4.20 1du6A6 LYS 12 HB2 -0.01 -0.05 0.24 -0.04 1.87 2.00 1du6A6 LYS 12 HB3 -0.01 0.07 0.15 -0.04 1.79 1.96 1du6A6 LYS 12 HG2 -0.00 -0.00 0.11 -0.04 1.46 1.52 1du6A6 LYS 12 HG3 -0.00 0.04 0.08 -0.04 1.46 1.54 1du6A6 LYS 12 HD2 -0.00 0.01 0.03 -0.04 1.69 1.70 1du6A6 LYS 12 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1du6A6 LYS 12 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1du6A6 LYS 12 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1du6A6 GLN 13 H -0.01 0.20 0.07 -0.55 8.47 8.18 1du6A6 GLN 13 HA -0.02 0.19 0.58 -0.75 4.36 4.36 1du6A6 GLN 13 HB2 -0.02 0.03 0.13 -0.04 2.15 2.25 1du6A6 GLN 13 HB3 -0.02 -0.00 0.21 -0.04 2.02 2.16 1du6A6 GLN 13 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.33 1du6A6 GLN 13 HG3 -0.01 0.05 0.04 -0.04 2.39 2.42 1du6A6 GLN 13 HE21 -0.01 0.05 -0.03 -0.04 6.97 6.94 1du6A6 GLN 13 HE22 -0.02 0.03 -0.00 -0.04 7.69 7.66 1du6A6 ALA 14 H -0.03 0.32 -1.11 -0.55 8.40 7.03 1du6A6 ALA 14 HA -0.06 0.16 0.53 -0.75 4.34 4.21 1du6A6 ALA 14 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.33 1du6A6 THR 15 H -0.05 0.37 -0.02 -0.55 8.28 8.03 1du6A6 THR 15 HA -0.26 0.06 0.38 -0.75 4.39 3.82 1du6A6 THR 15 HB 0.01 0.09 0.10 -0.04 4.32 4.48 1du6A6 THR 15 HG23 0.15 0.02 -0.00 -0.04 1.22 1.34 1du6A6 GLU 16 H -0.06 0.08 -0.75 -0.55 8.60 7.33 1du6A6 GLU 16 HA -0.06 0.15 0.56 -0.75 4.29 4.18 1du6A6 GLU 16 HB2 -0.04 0.04 0.05 -0.04 2.09 2.10 1du6A6 GLU 16 HB3 -0.03 0.01 0.02 -0.04 1.99 1.95 1du6A6 GLU 16 HG2 -0.03 -0.13 0.08 -0.04 2.34 2.22 1du6A6 GLU 16 HG3 -0.04 0.11 -0.05 -0.04 2.34 2.32 1du6A6 ILE 17 H -0.08 0.18 -0.31 -0.55 8.25 7.48 1du6A6 ILE 17 HA -0.02 0.10 0.47 -0.75 4.18 3.98 1du6A6 ILE 17 HB -0.08 0.09 0.31 -0.04 1.89 2.17 1du6A6 ILE 17 HG12 -0.04 0.11 0.08 -0.04 1.49 1.60 1du6A6 ILE 17 HG13 -0.04 -0.03 0.02 -0.04 1.21 1.12 1du6A6 ILE 17 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1du6A6 ILE 17 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.71 1du6A6 LEU 18 H -0.23 0.75 0.02 -0.55 8.37 8.36 1du6A6 LEU 18 HA -0.14 0.06 0.39 -0.75 4.35 3.91 1du6A6 LEU 18 HB2 -1.08 0.04 0.10 -0.04 1.64 0.66 1du6A6 LEU 18 HB3 -1.95 0.03 -0.04 -0.04 1.64 -0.36 1du6A6 LEU 18 HG -0.30 0.16 -0.06 -0.04 1.64 1.39 1du6A6 LEU 18 HD13 -0.54 -0.01 -0.11 -0.04 0.93 0.22 1du6A6 LEU 18 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1du6A6 ASN 19 H -0.28 0.49 -0.22 -0.55 8.53 7.98 1du6A6 ASN 19 HA 0.35 0.09 0.43 -0.75 4.76 4.87 1du6A6 ASN 19 HB2 0.09 0.13 0.20 -0.04 2.88 3.26 1du6A6 ASN 19 HB3 -0.11 -0.05 0.19 -0.04 2.79 2.78 1du6A6 ASN 19 HD21 0.32 -0.03 0.05 -0.04 7.03 7.34 1du6A6 ASN 19 HD22 -0.67 0.10 0.03 -0.04 7.74 7.16 1du6A6 GLU 20 H -0.05 0.50 -0.30 -0.55 8.60 8.20 1du6A6 GLU 20 HA 0.02 0.00 0.48 -0.75 4.29 4.03 1du6A6 GLU 20 HB2 -0.02 0.06 0.19 -0.04 2.09 2.28 1du6A6 GLU 20 HB3 0.03 0.04 0.15 -0.04 1.99 2.17 1du6A6 GLU 20 HG2 0.03 -0.08 0.12 -0.04 2.34 2.37 1du6A6 GLU 20 HG3 0.00 -0.02 0.05 -0.04 2.34 2.34 1du6A6 TYR 21 H 0.16 0.26 -0.60 -0.55 8.29 7.56 1du6A6 TYR 21 HA 0.19 0.04 0.51 -0.75 4.56 4.55 1du6A6 TYR 21 HB2 0.09 0.03 0.10 -0.04 3.06 3.24 1du6A6 TYR 21 HB3 0.10 -0.00 0.16 -0.04 2.98 3.20 1du6A6 TYR 21 HD2 0.38 0.01 -0.03 -0.04 7.15 7.46 1du6A6 TYR 21 HE2 0.03 -0.04 -0.06 -0.04 6.85 6.73 1du6A6 PHE 22 H 0.28 0.45 -0.24 -0.55 8.34 8.28 1du6A6 PHE 22 HA 0.08 0.07 0.50 -0.75 4.62 4.52 1du6A6 PHE 22 HB2 0.09 -0.06 0.04 -0.04 3.15 3.18 1du6A6 PHE 22 HB3 0.54 0.01 0.12 -0.04 3.06 3.69 1du6A6 PHE 22 HD2 0.46 -0.02 -0.00 -0.04 7.28 7.67 1du6A6 PHE 22 HE2 0.05 0.04 -0.07 -0.04 7.38 7.36 1du6A6 PHE 22 HZ -0.16 0.01 -0.04 -0.04 7.32 7.09 1du6A6 TYR 23 H 0.38 0.60 -0.09 -0.55 8.29 8.63 1du6A6 TYR 23 HA -0.19 0.12 0.55 -0.75 4.56 4.29 1du6A6 TYR 23 HB2 0.00 0.09 0.22 -0.04 3.06 3.33 1du6A6 TYR 23 HB3 -0.08 -0.04 -0.01 -0.04 2.98 2.81 1du6A6 TYR 23 HD2 0.02 -0.08 -0.06 -0.04 7.15 6.99 1du6A6 TYR 23 HE2 0.09 0.04 0.00 -0.04 6.85 6.94 1du6A6 SER 24 H 0.11 0.33 0.04 -0.55 8.46 8.39 1du6A6 SER 24 HA -0.07 -0.01 0.36 -0.75 4.49 4.01 1du6A6 SER 24 HB2 -0.12 0.12 0.12 -0.04 3.95 4.03 1du6A6 SER 24 HB3 -0.26 -0.08 0.04 -0.04 3.93 3.59 1du6A6 HIS 25 H 0.01 0.14 -1.05 -0.55 8.41 6.96 1du6A6 HIS 25 HA -0.04 0.10 0.73 -0.75 4.63 4.66 1du6A6 HIS 25 HB2 -0.15 0.42 0.02 -0.04 3.26 3.52 1du6A6 HIS 25 HB3 -0.12 -0.09 0.05 -0.04 3.20 3.01 1du6A6 HIS 25 HD2 0.19 0.05 0.01 -0.04 6.97 7.18 1du6A6 HIS 25 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.69 1du6A6 LEU 26 H -0.08 0.84 -0.23 -0.55 8.37 8.35 1du6A6 LEU 26 HA -0.26 0.20 0.53 -0.75 4.35 4.06 1du6A6 LEU 26 HB2 -0.34 -0.01 0.29 -0.04 1.64 1.53 1du6A6 LEU 26 HB3 -0.17 -0.02 0.13 -0.04 1.64 1.54 1du6A6 LEU 26 HG -0.13 -0.05 -0.14 -0.04 1.64 1.29 1du6A6 LEU 26 HD13 -0.22 0.01 0.11 -0.04 0.93 0.79 1du6A6 LEU 26 HD23 -0.23 -0.02 -0.00 -0.04 0.89 0.59 1du6A6 SER 27 H -0.05 0.07 -0.43 -0.55 8.46 7.50 1du6A6 SER 27 HA -0.05 0.06 0.40 -0.75 4.49 4.15 1du6A6 SER 27 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 1du6A6 SER 27 HB3 -0.02 -0.00 -0.05 -0.04 3.93 3.81 1du6A6 ASN 28 H -0.09 0.27 -0.52 -0.55 8.53 7.64 1du6A6 ASN 28 HA -0.37 0.10 0.30 -0.75 4.76 4.03 1du6A6 ASN 28 HB2 -0.20 -0.07 0.12 -0.04 2.88 2.69 1du6A6 ASN 28 HB3 -0.08 0.20 0.00 -0.04 2.79 2.88 1du6A6 ASN 28 HD21 -0.03 0.04 -0.51 -0.04 7.03 6.49 1du6A6 ASN 28 HD22 0.01 -0.03 -0.11 -0.04 7.74 7.56 1du6A6 PRO 29 HA -0.16 -0.03 0.60 -0.51 4.44 4.34 1du6A6 PRO 29 HB2 0.43 -0.13 0.07 -0.04 2.28 2.61 1du6A6 PRO 29 HB3 0.07 0.12 0.02 -0.04 2.02 2.20 1du6A6 PRO 29 HG2 0.42 -0.08 0.18 -0.04 2.03 2.51 1du6A6 PRO 29 HG3 -0.11 0.14 0.13 -0.04 2.03 2.16 1du6A6 PRO 29 HD2 -0.21 0.04 0.05 -0.04 3.68 3.53 1du6A6 PRO 29 HD3 -0.14 0.01 -0.02 -0.04 3.65 3.46 1du6A6 TYR 30 H -0.06 0.20 0.10 -0.55 8.29 7.97 1du6A6 TYR 30 HA 0.06 0.25 0.81 -0.75 4.56 4.92 1du6A6 TYR 30 HB2 0.02 -0.03 0.11 -0.04 3.06 3.11 1du6A6 TYR 30 HB3 0.02 -0.04 -0.02 -0.04 2.98 2.89 1du6A6 TYR 30 HD2 0.06 0.05 -0.02 -0.04 7.15 7.20 1du6A6 TYR 30 HE2 0.06 0.01 -0.06 -0.04 6.85 6.81 1du6A6 PRO 31 HA 0.15 -0.04 0.41 -0.51 4.44 4.45 1du6A6 PRO 31 HB2 -0.23 -0.04 0.05 -0.04 2.28 2.01 1du6A6 PRO 31 HB3 -0.06 0.03 -0.02 -0.04 2.02 1.93 1du6A6 PRO 31 HG2 -0.35 0.03 0.06 -0.04 2.03 1.72 1du6A6 PRO 31 HG3 -1.62 0.05 -0.03 -0.04 2.03 0.38 1du6A6 PRO 31 HD2 0.11 0.21 0.08 -0.04 3.68 4.03 1du6A6 PRO 31 HD3 0.10 0.17 -0.16 -0.04 3.65 3.72 1du6A6 SER 32 H 0.07 0.18 0.34 -0.55 8.46 8.51 1du6A6 SER 32 HA 0.01 0.21 0.38 -0.75 4.49 4.34 1du6A6 SER 32 HB2 0.04 0.15 0.24 -0.04 3.95 4.34 1du6A6 SER 32 HB3 0.01 -0.24 0.21 -0.04 3.93 3.87 1du6A6 GLU 33 H -0.00 0.22 0.17 -0.55 8.60 8.44 1du6A6 GLU 33 HA -0.02 0.13 0.41 -0.75 4.29 4.06 1du6A6 GLU 33 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 1du6A6 GLU 33 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 1du6A6 GLU 33 HG2 -0.01 0.06 0.05 -0.04 2.34 2.40 1du6A6 GLU 33 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 1du6A6 GLU 34 H -0.01 0.07 -0.16 -0.55 8.60 7.96 1du6A6 GLU 34 HA -0.02 0.15 0.46 -0.75 4.29 4.12 1du6A6 GLU 34 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 1du6A6 GLU 34 HB3 -0.01 0.02 0.01 -0.04 1.99 1.96 1du6A6 GLU 34 HG2 -0.02 0.00 -0.04 -0.04 2.34 2.24 1du6A6 GLU 34 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1du6A6 ALA 35 H -0.01 0.04 -0.21 -0.55 8.40 7.67 1du6A6 ALA 35 HA -0.10 0.09 0.35 -0.75 4.34 3.94 1du6A6 ALA 35 HB3 0.06 0.03 0.04 -0.04 1.41 1.49 1du6A6 LYS 36 H -0.05 0.64 -0.28 -0.55 8.42 8.18 1du6A6 LYS 36 HA -0.10 -0.00 0.32 -0.75 4.32 3.79 1du6A6 LYS 36 HB2 -0.06 -0.14 0.02 -0.04 1.87 1.65 1du6A6 LYS 36 HB3 -0.10 0.19 0.05 -0.04 1.79 1.89 1du6A6 LYS 36 HG2 -0.04 0.03 -0.04 -0.04 1.46 1.36 1du6A6 LYS 36 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.41 1du6A6 LYS 36 HD2 -0.03 0.01 -0.29 -0.04 1.69 1.34 1du6A6 LYS 36 HD3 -0.03 -0.10 -0.07 -0.04 1.68 1.44 1du6A6 LYS 36 HE2 -0.02 -0.04 0.04 -0.04 2.99 2.93 1du6A6 LYS 36 HE3 -0.02 0.23 0.14 -0.04 2.99 3.31 1du6A6 GLU 37 H -0.04 0.37 -0.41 -0.55 8.60 7.98 1du6A6 GLU 37 HA -0.03 -0.02 0.42 -0.75 4.29 3.91 1du6A6 GLU 37 HB2 -0.03 0.30 0.27 -0.04 2.09 2.60 1du6A6 GLU 37 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.89 1du6A6 GLU 37 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.27 1du6A6 GLU 37 HG3 -0.02 0.01 0.06 -0.04 2.34 2.36 1du6A6 GLU 38 H -0.05 0.76 -0.08 -0.55 8.60 8.68 1du6A6 GLU 38 HA -0.04 0.01 0.38 -0.75 4.29 3.88 1du6A6 GLU 38 HB2 -0.09 0.10 0.25 -0.04 2.09 2.30 1du6A6 GLU 38 HB3 -0.09 -0.04 -0.01 -0.04 1.99 1.80 1du6A6 GLU 38 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 1du6A6 GLU 38 HG3 -0.05 -0.00 -0.06 -0.04 2.34 2.18 1du6A6 LEU 39 H -0.08 0.69 -0.07 -0.55 8.37 8.37 1du6A6 LEU 39 HA -0.06 -0.00 0.37 -0.75 4.35 3.90 1du6A6 LEU 39 HB2 -0.02 0.06 0.03 -0.04 1.64 1.66 1du6A6 LEU 39 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.47 1du6A6 LEU 39 HG -0.13 0.28 0.06 -0.04 1.64 1.82 1du6A6 LEU 39 HD13 0.15 -0.02 -0.12 -0.04 0.93 0.90 1du6A6 LEU 39 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.61 1du6A6 ALA 40 H -0.03 0.51 -0.37 -0.55 8.40 7.96 1du6A6 ALA 40 HA -0.01 -0.17 0.16 -0.75 4.34 3.56 1du6A6 ALA 40 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 1du6A6 LYS 41 H -0.03 0.51 -0.36 -0.55 8.42 7.99 1du6A6 LYS 41 HA -0.02 0.06 0.45 -0.75 4.32 4.06 1du6A6 LYS 41 HB2 -0.03 0.03 0.19 -0.04 1.87 2.02 1du6A6 LYS 41 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 1du6A6 LYS 41 HG2 -0.03 0.29 0.09 -0.04 1.46 1.77 1du6A6 LYS 41 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 1du6A6 LYS 41 HD2 -0.02 -0.11 -0.16 -0.04 1.69 1.36 1du6A6 LYS 41 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1du6A6 LYS 41 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1du6A6 LYS 41 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 1du6A6 LYS 42 H -0.03 0.41 0.06 -0.55 8.42 8.30 1du6A6 LYS 42 HA -0.02 0.04 0.36 -0.75 4.32 3.94 1du6A6 LYS 42 HB2 -0.04 0.06 0.19 -0.04 1.87 2.04 1du6A6 LYS 42 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.63 1du6A6 LYS 42 HG2 -0.03 -0.03 0.00 -0.04 1.46 1.36 1du6A6 LYS 42 HG3 -0.03 0.01 0.05 -0.04 1.46 1.46 1du6A6 LYS 42 HD2 -0.05 0.08 -0.03 -0.04 1.69 1.65 1du6A6 LYS 42 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.53 1du6A6 LYS 42 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1du6A6 LYS 42 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 1du6A6 CYS 43 H -0.03 0.60 -0.10 -0.55 8.50 8.43 1du6A6 CYS 43 HA -0.02 -0.04 0.44 -0.75 4.58 4.20 1du6A6 CYS 43 HB2 -0.01 -0.02 -0.06 -0.04 2.97 2.83 1du6A6 CYS 43 HB3 -0.01 -0.13 0.05 -0.04 2.97 2.83 1du6A6 GLY 44 H -0.02 0.16 -0.72 -0.55 8.43 7.30 1du6A6 GLY 44 HA2 -0.01 0.06 0.42 -0.51 4.01 3.97 1du6A6 GLY 44 HA3 -0.01 -0.02 0.40 -0.51 4.01 3.87 1du6A6 ILE 45 H -0.01 -0.01 -0.46 -0.55 8.25 7.23 1du6A6 ILE 45 HA -0.01 0.24 0.73 -0.75 4.18 4.39 1du6A6 ILE 45 HB -0.01 -0.08 0.16 -0.04 1.89 1.92 1du6A6 ILE 45 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.40 1du6A6 ILE 45 HG13 -0.00 0.00 -0.12 -0.04 1.21 1.05 1du6A6 ILE 45 HG23 -0.01 0.04 -0.13 -0.04 0.93 0.79 1du6A6 ILE 45 HD13 0.00 0.02 -0.36 -0.04 0.88 0.51 1du6A6 THR 46 H 0.00 0.19 0.12 -0.55 8.28 8.04 1du6A6 THR 46 HA -0.00 0.23 0.77 -0.75 4.39 4.63 1du6A6 THR 46 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 1du6A6 THR 46 HG23 -0.01 0.12 -0.17 -0.04 1.22 1.12 1du6A6 VAL 47 H 0.00 0.32 0.12 -0.55 8.24 8.13 1du6A6 VAL 47 HA 0.01 0.09 0.39 -0.75 4.13 3.87 1du6A6 VAL 47 HB -0.01 0.06 0.13 -0.04 2.12 2.27 1du6A6 VAL 47 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1du6A6 VAL 47 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 1du6A6 SER 48 H 0.02 0.14 -0.42 -0.55 8.46 7.65 1du6A6 SER 48 HA 0.05 0.06 0.35 -0.75 4.49 4.19 1du6A6 SER 48 HB2 0.02 0.00 0.02 -0.04 3.95 3.96 1du6A6 SER 48 HB3 0.04 0.09 -0.01 -0.04 3.93 4.01 1du6A6 GLN 49 H 0.05 0.56 -0.30 -0.55 8.47 8.23 1du6A6 GLN 49 HA 0.12 0.09 0.38 -0.75 4.36 4.20 1du6A6 GLN 49 HB2 0.03 0.06 0.25 -0.04 2.15 2.45 1du6A6 GLN 49 HB3 0.07 -0.04 -0.00 -0.04 2.02 2.01 1du6A6 GLN 49 HG2 -0.00 0.05 0.06 -0.04 2.40 2.47 1du6A6 GLN 49 HG3 -0.00 -0.05 0.06 -0.04 2.39 2.36 1du6A6 GLN 49 HE21 0.20 0.02 0.12 -0.04 6.97 7.27 1du6A6 GLN 49 HE22 0.31 0.04 0.04 -0.04 7.69 8.04 1du6A6 VAL 50 H 0.10 0.12 -0.25 -0.55 8.24 7.66 1du6A6 VAL 50 HA 0.37 0.06 0.54 -0.75 4.13 4.35 1du6A6 VAL 50 HB 0.04 -0.02 0.27 -0.04 2.12 2.37 1du6A6 VAL 50 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.73 1du6A6 VAL 50 HG23 0.06 -0.02 -0.10 -0.04 0.95 0.85 1du6A6 SER 51 H 0.06 1.45 0.35 -0.55 8.46 9.78 1du6A6 SER 51 HA -0.00 0.02 0.31 -0.75 4.49 4.06 1du6A6 SER 51 HB2 0.03 -0.09 -0.35 -0.04 3.95 3.49 1du6A6 SER 51 HB3 0.05 0.03 -0.05 -0.04 3.93 3.92 1du6A6 ASN 52 H 0.15 0.65 -0.38 -0.55 8.53 8.40 1du6A6 ASN 52 HA 0.09 0.05 0.52 -0.75 4.76 4.67 1du6A6 ASN 52 HB2 0.14 0.20 0.13 -0.04 2.88 3.31 1du6A6 ASN 52 HB3 0.09 -0.04 -0.05 -0.04 2.79 2.74 1du6A6 ASN 52 HD21 0.08 0.21 0.19 -0.04 7.03 7.46 1du6A6 ASN 52 HD22 0.05 -0.07 -0.02 -0.04 7.74 7.66 1du6A6 TRP 53 H 0.38 0.37 -0.12 -0.55 7.97 8.05 1du6A6 TRP 53 HA 0.02 -0.02 0.40 -0.75 4.62 4.26 1du6A6 TRP 53 HB2 0.08 0.25 0.30 -0.04 3.23 3.83 1du6A6 TRP 53 HB3 0.17 0.00 0.21 -0.04 3.23 3.57 1du6A6 TRP 53 HD1 0.01 0.01 0.04 -0.04 7.22 7.25 1du6A6 TRP 53 HE1 -0.03 0.01 0.02 -0.04 10.20 10.17 1du6A6 TRP 53 HE3 -1.34 0.06 -0.49 -0.04 7.59 5.78 1du6A6 TRP 53 HZ2 -0.01 0.03 -0.02 -0.04 7.44 7.40 1du6A6 TRP 53 HZ3 -1.29 0.06 -0.10 -0.04 7.13 5.77 1du6A6 TRP 53 HH2 0.35 0.04 -0.10 -0.04 7.19 7.44 1du6A6 PHE 54 H 0.87 0.52 -0.27 -0.55 8.34 8.91 1du6A6 PHE 54 HA -0.23 0.07 0.47 -0.75 4.62 4.17 1du6A6 PHE 54 HB2 0.08 0.06 0.05 -0.04 3.15 3.30 1du6A6 PHE 54 HB3 -0.07 0.08 -0.01 -0.04 3.06 3.03 1du6A6 PHE 54 HD2 0.21 0.28 -0.01 -0.04 7.28 7.71 1du6A6 PHE 54 HE2 0.07 -0.05 -0.09 -0.04 7.38 7.28 1du6A6 PHE 54 HZ 0.11 -0.07 -0.07 -0.04 7.32 7.24 1du6A6 GLY 55 H 0.17 0.31 -0.09 -0.55 8.43 8.28 1du6A6 GLY 55 HA2 0.01 0.07 0.44 -0.51 4.01 4.03 1du6A6 GLY 55 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 1du6A6 ASN 56 H -0.10 0.26 -0.69 -0.55 8.53 7.45 1du6A6 ASN 56 HA -0.09 0.13 0.77 -0.75 4.76 4.82 1du6A6 ASN 56 HB2 -0.05 -0.04 -0.05 -0.04 2.88 2.71 1du6A6 ASN 56 HB3 -0.18 0.00 0.09 -0.04 2.79 2.66 1du6A6 ASN 56 HD21 -0.06 -0.02 -0.06 -0.04 7.03 6.85 1du6A6 ASN 56 HD22 -0.04 -0.00 -0.03 -0.04 7.74 7.62 1du6A6 LYS 57 H -0.57 0.74 0.20 -0.55 8.42 8.24 1du6A6 LYS 57 HA -0.33 -0.03 0.34 -0.75 4.32 3.54 1du6A6 LYS 57 HB2 -1.77 0.17 0.24 -0.04 1.87 0.47 1du6A6 LYS 57 HB3 -0.90 0.04 0.04 -0.04 1.79 0.93 1du6A6 LYS 57 HG2 -0.13 0.01 0.04 -0.04 1.46 1.35 1du6A6 LYS 57 HG3 -0.14 -0.06 0.14 -0.04 1.46 1.36 1du6A6 LYS 57 HD2 -1.86 -0.01 0.05 -0.04 1.69 -0.17 1du6A6 LYS 57 HD3 -0.13 -0.01 0.04 -0.04 1.68 1.54 1du6A6 LYS 57 HE2 -0.39 -0.02 0.02 -0.04 2.99 2.56 1du6A6 LYS 57 HE3 -0.26 -0.04 0.01 -0.04 2.99 2.66 1du6A6 ARG 58 H -0.26 0.20 -0.92 -0.55 8.46 6.93 1du6A6 ARG 58 HA -0.17 0.01 0.32 -0.75 4.34 3.74 1du6A6 ARG 58 HB2 -0.07 0.25 0.06 -0.04 1.90 2.10 1du6A6 ARG 58 HB3 -0.06 0.03 -0.12 -0.04 1.80 1.61 1du6A6 ARG 58 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.64 1du6A6 ARG 58 HG3 0.16 -0.00 0.05 -0.04 1.67 1.84 1du6A6 ARG 58 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 1du6A6 ARG 58 HD3 0.06 -0.05 0.00 -0.04 3.22 3.19 1du6A6 ILE 59 H -0.14 0.75 -0.45 -0.55 8.25 7.87 1du6A6 ILE 59 HA -0.07 0.02 0.40 -0.75 4.18 3.78 1du6A6 ILE 59 HB -0.04 -0.07 0.04 -0.04 1.89 1.78 1du6A6 ILE 59 HG12 -0.04 0.03 -0.05 -0.04 1.49 1.39 1du6A6 ILE 59 HG13 -0.06 -0.04 -0.03 -0.04 1.21 1.04 1du6A6 ILE 59 HG23 -0.07 -0.04 0.10 -0.04 0.93 0.89 1du6A6 ILE 59 HD13 -0.11 0.06 -0.18 -0.04 0.88 0.62 1du6A6 ARG 60 H -0.05 0.17 -0.16 -0.55 8.46 7.86 1du6A6 ARG 60 HA 0.03 0.14 0.49 -0.75 4.34 4.24 1du6A6 ARG 60 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 1du6A6 ARG 60 HB3 0.04 -0.07 0.14 -0.04 1.80 1.87 1du6A6 ARG 60 HG2 0.00 -0.07 -0.03 -0.04 1.67 1.54 1du6A6 ARG 60 HG3 -0.01 0.55 -0.08 -0.04 1.67 2.08 1du6A6 ARG 60 HD2 -0.03 -0.19 -0.50 -0.04 3.22 2.46 1du6A6 ARG 60 HD3 -0.01 -0.03 -0.12 -0.04 3.22 3.02 1du6A6 TYR 61 H 0.08 0.35 0.00 -0.55 8.29 8.17 1du6A6 TYR 61 HA 0.01 0.06 0.47 -0.75 4.56 4.34 1du6A6 TYR 61 HB2 0.20 -0.06 0.20 -0.04 3.06 3.36 1du6A6 TYR 61 HB3 0.04 0.27 0.19 -0.04 2.98 3.44 1du6A6 TYR 61 HD2 0.13 -0.10 -0.16 -0.04 7.15 6.97 1du6A6 TYR 61 HE2 -0.48 -0.01 -0.08 -0.04 6.85 6.24 1du6A6 LYS 62 H 0.21 0.09 -1.21 -0.55 8.42 6.96 1du6A6 LYS 62 HA -0.07 0.15 0.50 -0.75 4.32 4.15 1du6A6 LYS 62 HB2 0.11 0.04 0.00 -0.04 1.87 1.98 1du6A6 LYS 62 HB3 0.04 -0.11 0.15 -0.04 1.79 1.83 1du6A6 LYS 62 HG2 -0.00 0.07 -0.02 -0.04 1.46 1.46 1du6A6 LYS 62 HG3 0.04 0.04 0.02 -0.04 1.46 1.51 1du6A6 LYS 62 HD2 -0.02 0.05 0.03 -0.04 1.69 1.70 1du6A6 LYS 62 HD3 -0.00 -0.13 0.10 -0.04 1.68 1.61 1du6A6 LYS 62 HE2 -0.04 -0.17 0.03 -0.04 2.99 2.77 1du6A6 LYS 62 HE3 -0.13 0.13 0.01 -0.04 2.99 2.96 1du6A6 LYS 63 H 0.01 0.11 0.10 -0.55 8.42 8.09 1du6A6 LYS 63 HA 0.01 -0.02 0.31 -0.75 4.32 3.87 1du6A6 LYS 63 HB2 0.03 0.01 -0.38 -0.04 1.87 1.48 1du6A6 LYS 63 HB3 0.02 0.06 0.14 -0.04 1.79 1.97 1du6A6 LYS 63 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1du6A6 LYS 63 HG3 0.01 0.01 0.01 -0.04 1.46 1.46 1du6A6 LYS 63 HD2 0.01 -0.01 0.09 -0.04 1.69 1.74 1du6A6 LYS 63 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 1du6A6 LYS 63 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1du6A6 LYS 63 HE3 0.01 0.04 0.11 -0.04 2.99 3.11 1du6A6 ASN 64 H 0.00 -0.01 -0.78 -0.55 8.53 7.19 1du6A6 ASN 64 HA 0.01 0.13 0.42 -0.75 4.76 4.57 1du6A6 ASN 64 HB2 0.03 0.15 -0.32 -0.04 2.88 2.70 1du6A6 ASN 64 HB3 0.05 0.07 -0.02 -0.04 2.79 2.85 1du6A6 ASN 64 HD21 -0.00 0.04 0.00 -0.04 7.03 7.03 1du6A6 ASN 64 HD22 -0.01 -0.06 0.00 -0.04 7.74 7.62