============================================================================= 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 17.648 15.771 -21.562 -99.200 -91.000 HIS 9 0.900 6.941 11.003 -11.753 -99.200 -91.000 TYR 21 0.840 -7.126 -1.931 -6.041 -99.200 -91.000 PHE 22 1.000 -5.503 -3.119 -14.181 -99.200 -91.000 TYR 23 0.840 -1.349 -7.239 -13.984 -99.200 -91.000 HIS 25 0.900 -9.996 -6.781 -6.900 -99.200 -91.000 TYR 30 0.840 -13.758 0.005 -15.643 -99.200 -91.000 TRP 53 1.040 0.537 0.937 -12.275 -99.200 -91.000 TRP6 53 1.020 -1.087 -0.771 -12.313 -99.200 -91.000 PHE 54 1.000 -4.580 1.356 -10.392 -99.200 -91.000 TYR 61 0.840 -3.523 -5.564 -18.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du6A12 SER 1 HA 0.01 -0.04 0.19 -0.75 4.49 3.90 1du6A12 SER 1 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.89 1du6A12 SER 1 HB3 0.01 0.00 0.06 -0.04 3.93 3.95 1du6A12 SER 2 H 0.01 0.07 0.09 -0.55 8.46 8.08 1du6A12 SER 2 HA 0.03 0.04 0.45 -0.75 4.49 4.25 1du6A12 SER 2 HB2 0.05 -0.02 0.07 -0.04 3.95 4.01 1du6A12 SER 2 HB3 0.02 -0.01 0.12 -0.04 3.93 4.02 1du6A12 GLY 3 H 0.08 0.20 0.20 -0.55 8.43 8.37 1du6A12 GLY 3 HA2 0.02 0.05 0.48 -0.51 4.01 4.05 1du6A12 GLY 3 HA3 0.04 0.10 0.31 -0.51 4.01 3.95 1du6A12 HIS 4 H 0.08 0.19 0.06 -0.55 8.41 8.18 1du6A12 HIS 4 HA -0.01 0.22 0.77 -0.75 4.63 4.86 1du6A12 HIS 4 HB2 -0.00 0.00 0.13 -0.04 3.26 3.36 1du6A12 HIS 4 HB3 -0.00 0.01 0.17 -0.04 3.20 3.34 1du6A12 HIS 4 HD2 -0.01 -0.07 -0.54 -0.04 6.97 6.31 1du6A12 HIS 4 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 1du6A12 ILE 5 H 0.06 0.19 -0.55 -0.55 8.25 7.41 1du6A12 ILE 5 HA 0.04 0.09 0.64 -0.75 4.18 4.19 1du6A12 ILE 5 HB 0.03 -0.02 0.00 -0.04 1.89 1.86 1du6A12 ILE 5 HG12 0.04 -0.03 -0.10 -0.04 1.49 1.35 1du6A12 ILE 5 HG13 0.03 0.09 -0.09 -0.04 1.21 1.21 1du6A12 ILE 5 HG23 0.01 0.01 -0.01 -0.04 0.93 0.90 1du6A12 ILE 5 HD13 0.03 -0.00 -0.02 -0.04 0.88 0.85 1du6A12 GLU 6 H 0.03 0.20 0.12 -0.55 8.60 8.40 1du6A12 GLU 6 HA 0.00 0.15 0.52 -0.75 4.29 4.21 1du6A12 GLU 6 HB2 0.00 -0.08 0.18 -0.04 2.09 2.15 1du6A12 GLU 6 HB3 -0.01 0.14 -0.28 -0.04 1.99 1.80 1du6A12 GLU 6 HG2 0.02 0.10 -0.11 -0.04 2.34 2.31 1du6A12 GLU 6 HG3 0.02 0.03 -0.09 -0.04 2.34 2.26 1du6A12 GLY 7 H 0.02 0.18 0.13 -0.55 8.43 8.21 1du6A12 GLY 7 HA2 0.03 0.04 0.34 -0.51 4.01 3.90 1du6A12 GLY 7 HA3 0.03 0.05 0.39 -0.51 4.01 3.97 1du6A12 ARG 8 H 0.05 0.05 -0.58 -0.55 8.46 7.43 1du6A12 ARG 8 HA 0.06 0.13 0.46 -0.75 4.34 4.24 1du6A12 ARG 8 HB2 0.09 0.02 -0.08 -0.04 1.90 1.89 1du6A12 ARG 8 HB3 0.06 -0.15 0.18 -0.04 1.80 1.85 1du6A12 ARG 8 HG2 0.04 0.17 0.01 -0.04 1.67 1.85 1du6A12 ARG 8 HG3 0.04 0.23 -0.55 -0.04 1.67 1.34 1du6A12 ARG 8 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.16 1du6A12 ARG 8 HD3 0.04 -0.07 0.01 -0.04 3.22 3.16 1du6A12 HIS 9 H 0.10 0.15 0.11 -0.55 8.41 8.22 1du6A12 HIS 9 HA 0.03 -0.00 0.30 -0.75 4.63 4.21 1du6A12 HIS 9 HB2 0.03 -0.01 -0.48 -0.04 3.26 2.76 1du6A12 HIS 9 HB3 0.04 0.06 0.35 -0.04 3.20 3.60 1du6A12 HIS 9 HD2 0.02 0.00 -0.04 -0.04 6.97 6.91 1du6A12 HIS 9 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 1du6A12 MET 10 H 0.03 0.15 0.01 -0.55 8.47 8.12 1du6A12 MET 10 HA 0.03 0.02 0.49 -0.75 4.52 4.31 1du6A12 MET 10 HB2 0.09 0.11 -0.53 -0.04 2.15 1.78 1du6A12 MET 10 HB3 0.06 0.05 -0.16 -0.04 2.03 1.94 1du6A12 MET 10 HG2 0.10 0.02 0.01 -0.04 2.63 2.72 1du6A12 MET 10 HG3 0.08 -0.21 0.15 -0.04 2.56 2.55 1du6A12 MET 10 HE3 0.26 -0.04 0.09 -0.04 2.10 2.37 1du6A12 ASN 11 H 0.01 0.08 0.11 -0.55 8.53 8.18 1du6A12 ASN 11 HA -0.00 0.23 0.70 -0.75 4.76 4.93 1du6A12 ASN 11 HB2 -0.02 -0.00 0.09 -0.04 2.88 2.91 1du6A12 ASN 11 HB3 -0.02 -0.22 0.01 -0.04 2.79 2.52 1du6A12 ASN 11 HD21 -0.01 -0.24 0.14 -0.04 7.03 6.87 1du6A12 ASN 11 HD22 -0.02 0.18 0.04 -0.04 7.74 7.90 1du6A12 LYS 12 H -0.01 0.16 0.16 -0.55 8.42 8.18 1du6A12 LYS 12 HA 0.01 0.22 0.47 -0.75 4.32 4.25 1du6A12 LYS 12 HB2 -0.01 0.00 0.25 -0.04 1.87 2.07 1du6A12 LYS 12 HB3 -0.00 0.02 0.15 -0.04 1.79 1.92 1du6A12 LYS 12 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 1du6A12 LYS 12 HG3 0.00 0.05 0.04 -0.04 1.46 1.51 1du6A12 LYS 12 HD2 0.01 0.07 -0.01 -0.04 1.69 1.71 1du6A12 LYS 12 HD3 0.00 -0.14 -0.00 -0.04 1.68 1.50 1du6A12 LYS 12 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 1du6A12 LYS 12 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 1du6A12 GLN 13 H -0.01 0.19 0.12 -0.55 8.47 8.22 1du6A12 GLN 13 HA -0.02 0.21 0.58 -0.75 4.36 4.39 1du6A12 GLN 13 HB2 -0.02 0.03 0.10 -0.04 2.15 2.22 1du6A12 GLN 13 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 1du6A12 GLN 13 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.34 1du6A12 GLN 13 HG3 -0.01 0.07 0.02 -0.04 2.39 2.43 1du6A12 GLN 13 HE21 -0.01 0.04 0.01 -0.04 6.97 6.96 1du6A12 GLN 13 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 1du6A12 ALA 14 H -0.03 0.06 -0.52 -0.55 8.40 7.36 1du6A12 ALA 14 HA -0.07 0.14 0.39 -0.75 4.34 4.06 1du6A12 ALA 14 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 1du6A12 THR 15 H -0.05 0.31 -0.26 -0.55 8.28 7.73 1du6A12 THR 15 HA -0.26 0.05 0.34 -0.75 4.39 3.76 1du6A12 THR 15 HB 0.03 0.17 0.06 -0.04 4.32 4.54 1du6A12 THR 15 HG23 0.16 0.01 -0.05 -0.04 1.22 1.30 1du6A12 GLU 16 H -0.05 0.12 -0.89 -0.55 8.60 7.22 1du6A12 GLU 16 HA -0.05 0.10 0.57 -0.75 4.29 4.15 1du6A12 GLU 16 HB2 -0.03 0.12 0.17 -0.04 2.09 2.32 1du6A12 GLU 16 HB3 -0.03 0.01 0.01 -0.04 1.99 1.95 1du6A12 GLU 16 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1du6A12 GLU 16 HG3 -0.02 0.01 0.02 -0.04 2.34 2.32 1du6A12 ILE 17 H -0.08 0.32 -0.05 -0.55 8.25 7.89 1du6A12 ILE 17 HA -0.01 0.08 0.43 -0.75 4.18 3.92 1du6A12 ILE 17 HB -0.09 0.08 0.34 -0.04 1.89 2.18 1du6A12 ILE 17 HG12 -0.04 0.08 -0.07 -0.04 1.49 1.42 1du6A12 ILE 17 HG13 -0.04 -0.01 -0.03 -0.04 1.21 1.09 1du6A12 ILE 17 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.71 1du6A12 ILE 17 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 1du6A12 LEU 18 H -0.25 0.90 0.07 -0.55 8.37 8.55 1du6A12 LEU 18 HA -0.05 0.05 0.37 -0.75 4.35 3.96 1du6A12 LEU 18 HB2 -1.33 0.05 0.07 -0.04 1.64 0.39 1du6A12 LEU 18 HB3 -2.18 0.00 -0.01 -0.04 1.64 -0.60 1du6A12 LEU 18 HG -0.33 0.16 -0.08 -0.04 1.64 1.34 1du6A12 LEU 18 HD13 -0.61 -0.02 -0.13 -0.04 0.93 0.13 1du6A12 LEU 18 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 1du6A12 ASN 19 H -0.31 0.45 -0.34 -0.55 8.53 7.79 1du6A12 ASN 19 HA 0.38 0.01 0.47 -0.75 4.76 4.87 1du6A12 ASN 19 HB2 0.14 0.09 0.20 -0.04 2.88 3.28 1du6A12 ASN 19 HB3 -0.09 -0.04 0.27 -0.04 2.79 2.90 1du6A12 ASN 19 HD21 -0.20 0.03 -0.12 -0.04 7.03 6.69 1du6A12 ASN 19 HD22 -0.53 -0.00 -0.07 -0.04 7.74 7.10 1du6A12 GLU 20 H -0.03 0.75 -0.09 -0.55 8.60 8.68 1du6A12 GLU 20 HA 0.04 -0.04 0.42 -0.75 4.29 3.95 1du6A12 GLU 20 HB2 0.03 0.12 0.18 -0.04 2.09 2.38 1du6A12 GLU 20 HB3 0.04 -0.07 0.06 -0.04 1.99 1.99 1du6A12 GLU 20 HG2 -0.03 -0.11 0.09 -0.04 2.34 2.24 1du6A12 GLU 20 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 1du6A12 TYR 21 H 0.18 0.27 -0.63 -0.55 8.29 7.56 1du6A12 TYR 21 HA 0.21 0.05 0.53 -0.75 4.56 4.60 1du6A12 TYR 21 HB2 0.10 -0.02 0.06 -0.04 3.06 3.16 1du6A12 TYR 21 HB3 0.15 -0.04 0.18 -0.04 2.98 3.22 1du6A12 TYR 21 HD2 0.32 -0.01 -0.00 -0.04 7.15 7.41 1du6A12 TYR 21 HE2 -0.10 -0.04 -0.05 -0.04 6.85 6.62 1du6A12 PHE 22 H 0.33 0.71 -0.04 -0.55 8.34 8.79 1du6A12 PHE 22 HA 0.11 0.06 0.46 -0.75 4.62 4.50 1du6A12 PHE 22 HB2 0.40 -0.08 0.08 -0.04 3.15 3.50 1du6A12 PHE 22 HB3 0.59 0.03 0.21 -0.04 3.06 3.85 1du6A12 PHE 22 HD2 0.52 -0.02 -0.02 -0.04 7.28 7.72 1du6A12 PHE 22 HE2 0.08 0.01 -0.08 -0.04 7.38 7.35 1du6A12 PHE 22 HZ -0.24 0.03 -0.11 -0.04 7.32 6.96 1du6A12 TYR 23 H 0.54 0.57 0.13 -0.55 8.29 8.97 1du6A12 TYR 23 HA -0.32 0.02 0.33 -0.75 4.56 3.83 1du6A12 TYR 23 HB2 0.04 0.19 0.16 -0.04 3.06 3.40 1du6A12 TYR 23 HB3 -0.06 -0.02 -0.02 -0.04 2.98 2.84 1du6A12 TYR 23 HD2 0.11 -0.05 0.04 -0.04 7.15 7.21 1du6A12 TYR 23 HE2 0.17 -0.02 0.01 -0.04 6.85 6.97 1du6A12 SER 24 H 0.12 0.27 -0.17 -0.55 8.46 8.13 1du6A12 SER 24 HA -0.05 -0.03 0.34 -0.75 4.49 3.99 1du6A12 SER 24 HB2 -0.09 0.20 0.04 -0.04 3.95 4.07 1du6A12 SER 24 HB3 -0.23 -0.08 0.02 -0.04 3.93 3.59 1du6A12 HIS 25 H 0.03 0.17 -1.11 -0.55 8.41 6.97 1du6A12 HIS 25 HA -0.00 0.05 0.73 -0.75 4.63 4.65 1du6A12 HIS 25 HB2 -0.06 0.36 0.18 -0.04 3.26 3.70 1du6A12 HIS 25 HB3 -0.01 -0.09 0.09 -0.04 3.20 3.15 1du6A12 HIS 25 HD2 0.23 0.17 0.10 -0.04 6.97 7.42 1du6A12 HIS 25 HE1 0.07 -0.05 -0.03 -0.04 7.75 7.71 1du6A12 LEU 26 H -0.09 0.75 -0.15 -0.55 8.37 8.34 1du6A12 LEU 26 HA -0.26 0.03 0.47 -0.75 4.35 3.83 1du6A12 LEU 26 HB2 -0.42 -0.09 0.15 -0.04 1.64 1.25 1du6A12 LEU 26 HB3 -0.16 0.03 0.14 -0.04 1.64 1.60 1du6A12 LEU 26 HG -0.08 -0.01 -0.23 -0.04 1.64 1.28 1du6A12 LEU 26 HD13 -0.09 -0.01 0.05 -0.04 0.93 0.84 1du6A12 LEU 26 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.64 1du6A12 SER 27 H -0.03 0.13 -0.25 -0.55 8.46 7.76 1du6A12 SER 27 HA -0.04 0.07 0.43 -0.75 4.49 4.19 1du6A12 SER 27 HB2 -0.02 0.01 0.08 -0.04 3.95 3.99 1du6A12 SER 27 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.82 1du6A12 ASN 28 H 0.01 0.14 -0.57 -0.55 8.53 7.57 1du6A12 ASN 28 HA -0.20 0.06 0.35 -0.75 4.76 4.23 1du6A12 ASN 28 HB2 -0.04 0.03 -0.38 -0.04 2.88 2.44 1du6A12 ASN 28 HB3 -0.02 -0.04 0.11 -0.04 2.79 2.81 1du6A12 ASN 28 HD21 -0.19 0.22 0.18 -0.04 7.03 7.20 1du6A12 ASN 28 HD22 -0.16 -0.09 0.02 -0.04 7.74 7.47 1du6A12 PRO 29 HA 0.03 0.07 0.60 -0.51 4.44 4.63 1du6A12 PRO 29 HB2 0.43 -0.14 0.10 -0.04 2.28 2.63 1du6A12 PRO 29 HB3 0.34 0.19 0.10 -0.04 2.02 2.61 1du6A12 PRO 29 HG2 0.49 -0.18 0.15 -0.04 2.03 2.46 1du6A12 PRO 29 HG3 0.37 0.07 0.11 -0.04 2.03 2.54 1du6A12 PRO 29 HD2 -0.15 0.02 0.04 -0.04 3.68 3.55 1du6A12 PRO 29 HD3 0.00 0.13 -0.15 -0.04 3.65 3.59 1du6A12 TYR 30 H 0.42 0.15 0.07 -0.55 8.29 8.38 1du6A12 TYR 30 HA 0.03 0.02 0.28 -0.75 4.56 4.13 1du6A12 TYR 30 HB2 0.02 0.10 -0.33 -0.04 3.06 2.81 1du6A12 TYR 30 HB3 0.01 -0.07 0.09 -0.04 2.98 2.97 1du6A12 TYR 30 HD2 0.05 -0.03 0.03 -0.04 7.15 7.16 1du6A12 TYR 30 HE2 0.03 0.01 0.00 -0.04 6.85 6.86 1du6A12 PRO 31 HA 0.01 0.03 0.32 -0.51 4.44 4.29 1du6A12 PRO 31 HB2 -0.32 -0.01 0.13 -0.04 2.28 2.04 1du6A12 PRO 31 HB3 -0.23 -0.05 -0.04 -0.04 2.02 1.66 1du6A12 PRO 31 HG2 -1.03 -0.01 -0.01 -0.04 2.03 0.93 1du6A12 PRO 31 HG3 -0.33 0.10 -0.06 -0.04 2.03 1.70 1du6A12 PRO 31 HD2 0.01 0.09 0.05 -0.04 3.68 3.79 1du6A12 PRO 31 HD3 0.16 0.08 -0.09 -0.04 3.65 3.76 1du6A12 SER 32 H 0.03 0.26 0.40 -0.55 8.46 8.61 1du6A12 SER 32 HA -0.01 0.16 0.34 -0.75 4.49 4.22 1du6A12 SER 32 HB2 0.01 -0.21 0.16 -0.04 3.95 3.86 1du6A12 SER 32 HB3 0.01 -0.03 0.24 -0.04 3.93 4.11 1du6A12 GLU 33 H -0.01 0.21 0.17 -0.55 8.60 8.43 1du6A12 GLU 33 HA -0.03 0.10 0.41 -0.75 4.29 4.02 1du6A12 GLU 33 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 1du6A12 GLU 33 HB3 -0.02 0.06 0.15 -0.04 1.99 2.14 1du6A12 GLU 33 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.20 1du6A12 GLU 33 HG3 -0.01 0.07 -0.01 -0.04 2.34 2.35 1du6A12 GLU 34 H -0.01 0.05 -0.28 -0.55 8.60 7.81 1du6A12 GLU 34 HA -0.02 0.13 0.41 -0.75 4.29 4.06 1du6A12 GLU 34 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 1du6A12 GLU 34 HB3 -0.01 0.00 0.02 -0.04 1.99 1.96 1du6A12 GLU 34 HG2 -0.02 0.01 -0.09 -0.04 2.34 2.19 1du6A12 GLU 34 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.29 1du6A12 ALA 35 H -0.00 0.06 -0.19 -0.55 8.40 7.73 1du6A12 ALA 35 HA -0.04 0.08 0.31 -0.75 4.34 3.93 1du6A12 ALA 35 HB3 0.14 0.03 0.02 -0.04 1.41 1.56 1du6A12 LYS 36 H -0.06 0.58 -0.39 -0.55 8.42 7.99 1du6A12 LYS 36 HA -0.12 -0.01 0.36 -0.75 4.32 3.80 1du6A12 LYS 36 HB2 -0.10 0.10 0.05 -0.04 1.87 1.88 1du6A12 LYS 36 HB3 -0.06 0.12 0.11 -0.04 1.79 1.92 1du6A12 LYS 36 HG2 -0.03 -0.14 -0.17 -0.04 1.46 1.07 1du6A12 LYS 36 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1du6A12 LYS 36 HD2 -0.03 0.08 0.10 -0.04 1.69 1.80 1du6A12 LYS 36 HD3 -0.02 -0.04 -0.16 -0.04 1.68 1.42 1du6A12 LYS 36 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1du6A12 LYS 36 HE3 -0.02 0.04 0.02 -0.04 2.99 3.00 1du6A12 GLU 37 H -0.04 0.48 -0.04 -0.55 8.60 8.45 1du6A12 GLU 37 HA -0.03 -0.08 0.33 -0.75 4.29 3.77 1du6A12 GLU 37 HB2 -0.03 0.37 0.24 -0.04 2.09 2.64 1du6A12 GLU 37 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 1du6A12 GLU 37 HG2 -0.02 -0.06 0.10 -0.04 2.34 2.32 1du6A12 GLU 37 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.33 1du6A12 GLU 38 H -0.05 0.32 -0.94 -0.55 8.60 7.38 1du6A12 GLU 38 HA -0.05 0.03 0.48 -0.75 4.29 4.00 1du6A12 GLU 38 HB2 -0.10 0.13 0.21 -0.04 2.09 2.30 1du6A12 GLU 38 HB3 -0.12 -0.06 -0.03 -0.04 1.99 1.74 1du6A12 GLU 38 HG2 -0.05 -0.04 -0.06 -0.04 2.34 2.15 1du6A12 GLU 38 HG3 -0.06 -0.10 -0.21 -0.04 2.34 1.93 1du6A12 LEU 39 H -0.09 0.77 0.19 -0.55 8.37 8.69 1du6A12 LEU 39 HA -0.08 0.00 0.36 -0.75 4.35 3.88 1du6A12 LEU 39 HB2 -0.02 0.02 0.11 -0.04 1.64 1.71 1du6A12 LEU 39 HB3 0.00 -0.11 0.02 -0.04 1.64 1.51 1du6A12 LEU 39 HG -0.12 0.32 0.15 -0.04 1.64 1.96 1du6A12 LEU 39 HD13 0.17 -0.03 -0.07 -0.04 0.93 0.97 1du6A12 LEU 39 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 1du6A12 ALA 40 H -0.04 0.66 -0.34 -0.55 8.40 8.14 1du6A12 ALA 40 HA -0.01 -0.15 0.21 -0.75 4.34 3.64 1du6A12 ALA 40 HB3 -0.02 0.05 -0.05 -0.04 1.41 1.35 1du6A12 LYS 41 H -0.03 0.46 -0.19 -0.55 8.42 8.11 1du6A12 LYS 41 HA -0.02 0.01 0.38 -0.75 4.32 3.94 1du6A12 LYS 41 HB2 -0.03 0.14 0.12 -0.04 1.87 2.05 1du6A12 LYS 41 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 1du6A12 LYS 41 HG2 -0.03 0.20 0.13 -0.04 1.46 1.72 1du6A12 LYS 41 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.39 1du6A12 LYS 41 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1du6A12 LYS 41 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1du6A12 LYS 41 HE2 -0.02 -0.16 -0.24 -0.04 2.99 2.53 1du6A12 LYS 41 HE3 -0.02 0.44 0.13 -0.04 2.99 3.49 1du6A12 LYS 42 H -0.04 0.33 -0.45 -0.55 8.42 7.70 1du6A12 LYS 42 HA -0.04 0.02 0.33 -0.75 4.32 3.87 1du6A12 LYS 42 HB2 -0.06 0.08 0.25 -0.04 1.87 2.09 1du6A12 LYS 42 HB3 -0.05 -0.14 0.10 -0.04 1.79 1.66 1du6A12 LYS 42 HG2 -0.06 -0.08 -0.01 -0.04 1.46 1.27 1du6A12 LYS 42 HG3 -0.05 0.00 0.00 -0.04 1.46 1.38 1du6A12 LYS 42 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.53 1du6A12 LYS 42 HD3 -0.07 0.08 -0.07 -0.04 1.68 1.58 1du6A12 LYS 42 HE2 -0.13 -0.02 -0.32 -0.04 2.99 2.48 1du6A12 LYS 42 HE3 -0.13 -0.06 -0.05 -0.04 2.99 2.72 1du6A12 CYS 43 H -0.03 0.24 -0.02 -0.55 8.50 8.14 1du6A12 CYS 43 HA -0.02 0.17 0.74 -0.75 4.58 4.71 1du6A12 CYS 43 HB2 -0.03 -0.03 0.08 -0.04 2.97 2.95 1du6A12 CYS 43 HB3 -0.03 -0.01 -0.11 -0.04 2.97 2.79 1du6A12 GLY 44 H -0.02 0.36 0.02 -0.55 8.43 8.23 1du6A12 GLY 44 HA2 -0.02 0.05 0.29 -0.51 4.01 3.83 1du6A12 GLY 44 HA3 -0.02 0.13 0.66 -0.51 4.01 4.27 1du6A12 ILE 45 H -0.02 0.10 0.02 -0.55 8.25 7.80 1du6A12 ILE 45 HA -0.03 0.25 0.70 -0.75 4.18 4.34 1du6A12 ILE 45 HB -0.04 -0.05 0.15 -0.04 1.89 1.91 1du6A12 ILE 45 HG12 -0.02 0.05 0.02 -0.04 1.49 1.50 1du6A12 ILE 45 HG13 -0.01 -0.02 -0.09 -0.04 1.21 1.05 1du6A12 ILE 45 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.69 1du6A12 ILE 45 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1du6A12 THR 46 H -0.02 0.20 0.13 -0.55 8.28 8.05 1du6A12 THR 46 HA -0.00 0.24 0.82 -0.75 4.39 4.69 1du6A12 THR 46 HB 0.01 -0.05 0.07 -0.04 4.32 4.32 1du6A12 THR 46 HG23 -0.01 0.11 -0.18 -0.04 1.22 1.09 1du6A12 VAL 47 H 0.01 0.33 0.12 -0.55 8.24 8.15 1du6A12 VAL 47 HA 0.03 0.09 0.39 -0.75 4.13 3.88 1du6A12 VAL 47 HB 0.01 0.08 0.15 -0.04 2.12 2.31 1du6A12 VAL 47 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1du6A12 VAL 47 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 1du6A12 SER 48 H 0.04 0.16 -0.29 -0.55 8.46 7.83 1du6A12 SER 48 HA 0.07 0.04 0.33 -0.75 4.49 4.18 1du6A12 SER 48 HB2 0.08 0.11 -0.06 -0.04 3.95 4.04 1du6A12 SER 48 HB3 0.05 0.08 0.05 -0.04 3.93 4.07 1du6A12 GLN 49 H 0.05 0.33 -0.50 -0.55 8.47 7.80 1du6A12 GLN 49 HA 0.11 0.11 0.37 -0.75 4.36 4.20 1du6A12 GLN 49 HB2 -0.00 -0.05 0.22 -0.04 2.15 2.28 1du6A12 GLN 49 HB3 0.04 -0.05 0.05 -0.04 2.02 2.01 1du6A12 GLN 49 HG2 -0.04 -0.09 -0.02 -0.04 2.40 2.21 1du6A12 GLN 49 HG3 0.05 -0.01 0.02 -0.04 2.39 2.40 1du6A12 GLN 49 HE21 -0.55 0.07 -0.02 -0.04 6.97 6.43 1du6A12 GLN 49 HE22 -0.21 -0.09 -0.01 -0.04 7.69 7.34 1du6A12 VAL 50 H 0.11 0.15 -0.22 -0.55 8.24 7.73 1du6A12 VAL 50 HA 0.37 0.07 0.63 -0.75 4.13 4.45 1du6A12 VAL 50 HB 0.08 -0.05 0.23 -0.04 2.12 2.35 1du6A12 VAL 50 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1du6A12 VAL 50 HG23 0.08 -0.01 -0.11 -0.04 0.95 0.88 1du6A12 SER 51 H 0.10 1.23 0.35 -0.55 8.46 9.59 1du6A12 SER 51 HA 0.07 0.02 0.31 -0.75 4.49 4.13 1du6A12 SER 51 HB2 0.03 0.01 -0.02 -0.04 3.95 3.92 1du6A12 SER 51 HB3 0.06 -0.11 -0.51 -0.04 3.93 3.32 1du6A12 ASN 52 H 0.15 0.55 -0.35 -0.55 8.53 8.33 1du6A12 ASN 52 HA 0.07 0.04 0.52 -0.75 4.76 4.65 1du6A12 ASN 52 HB2 0.13 0.16 0.09 -0.04 2.88 3.23 1du6A12 ASN 52 HB3 0.07 -0.04 0.00 -0.04 2.79 2.77 1du6A12 ASN 52 HD21 0.04 0.03 -0.05 -0.04 7.03 7.01 1du6A12 ASN 52 HD22 0.04 -0.04 -0.04 -0.04 7.74 7.66 1du6A12 TRP 53 H 0.34 0.30 -0.20 -0.55 7.97 7.87 1du6A12 TRP 53 HA -0.03 0.02 0.41 -0.75 4.62 4.26 1du6A12 TRP 53 HB2 0.01 0.35 0.34 -0.04 3.23 3.89 1du6A12 TRP 53 HB3 -0.04 -0.06 0.26 -0.04 3.23 3.35 1du6A12 TRP 53 HD1 -0.03 0.03 0.06 -0.04 7.22 7.24 1du6A12 TRP 53 HE1 -0.05 0.00 0.03 -0.04 10.20 10.14 1du6A12 TRP 53 HE3 -1.74 0.03 -0.36 -0.04 7.59 5.48 1du6A12 TRP 53 HZ2 -0.04 0.03 -0.02 -0.04 7.44 7.38 1du6A12 TRP 53 HZ3 -0.86 0.02 -0.06 -0.04 7.13 6.19 1du6A12 TRP 53 HH2 0.45 0.00 -0.05 -0.04 7.19 7.55 1du6A12 PHE 54 H 0.79 0.54 -0.07 -0.55 8.34 9.05 1du6A12 PHE 54 HA -0.18 0.05 0.49 -0.75 4.62 4.23 1du6A12 PHE 54 HB2 0.04 0.08 0.02 -0.04 3.15 3.25 1du6A12 PHE 54 HB3 -0.15 0.00 0.04 -0.04 3.06 2.91 1du6A12 PHE 54 HD2 0.12 0.23 0.02 -0.04 7.28 7.60 1du6A12 PHE 54 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 1du6A12 PHE 54 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1du6A12 GLY 55 H 0.13 0.30 -0.32 -0.55 8.43 8.00 1du6A12 GLY 55 HA2 -0.04 0.05 0.47 -0.51 4.01 3.97 1du6A12 GLY 55 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 1du6A12 ASN 56 H -0.13 0.38 -0.39 -0.55 8.53 7.85 1du6A12 ASN 56 HA -0.11 0.12 0.75 -0.75 4.76 4.77 1du6A12 ASN 56 HB2 -0.08 -0.03 0.04 -0.04 2.88 2.77 1du6A12 ASN 56 HB3 -0.19 0.10 0.10 -0.04 2.79 2.75 1du6A12 ASN 56 HD21 -0.06 -0.03 0.01 -0.04 7.03 6.91 1du6A12 ASN 56 HD22 -0.06 -0.00 0.02 -0.04 7.74 7.66 1du6A12 LYS 57 H -0.42 0.30 -0.11 -0.55 8.42 7.64 1du6A12 LYS 57 HA -0.23 0.08 0.73 -0.75 4.32 4.14 1du6A12 LYS 57 HB2 -1.24 0.26 0.21 -0.04 1.87 1.06 1du6A12 LYS 57 HB3 -0.52 0.02 0.03 -0.04 1.79 1.28 1du6A12 LYS 57 HG2 0.44 -0.01 0.03 -0.04 1.46 1.87 1du6A12 LYS 57 HG3 0.03 -0.03 0.15 -0.04 1.46 1.57 1du6A12 LYS 57 HD2 -3.40 0.02 -0.01 -0.04 1.69 -1.75 1du6A12 LYS 57 HD3 -0.49 -0.04 0.02 -0.04 1.68 1.13 1du6A12 LYS 57 HE2 -0.40 -0.04 0.02 -0.04 2.99 2.53 1du6A12 LYS 57 HE3 -0.30 0.00 0.03 -0.04 2.99 2.68 1du6A12 ARG 58 H -0.31 0.44 -0.06 -0.55 8.46 7.98 1du6A12 ARG 58 HA -0.30 0.06 0.36 -0.75 4.34 3.71 1du6A12 ARG 58 HB2 -0.07 0.03 0.15 -0.04 1.90 1.96 1du6A12 ARG 58 HB3 -0.08 0.05 0.01 -0.04 1.80 1.73 1du6A12 ARG 58 HG2 0.00 0.02 0.05 -0.04 1.67 1.70 1du6A12 ARG 58 HG3 0.06 0.01 0.11 -0.04 1.67 1.81 1du6A12 ARG 58 HD2 0.35 0.01 0.03 -0.04 3.22 3.57 1du6A12 ARG 58 HD3 0.23 -0.04 0.04 -0.04 3.22 3.41 1du6A12 ILE 59 H -0.18 0.02 -1.11 -0.55 8.25 6.43 1du6A12 ILE 59 HA -0.07 0.07 0.37 -0.75 4.18 3.80 1du6A12 ILE 59 HB -0.08 0.06 0.05 -0.04 1.89 1.88 1du6A12 ILE 59 HG12 -0.03 -0.03 -0.03 -0.04 1.49 1.36 1du6A12 ILE 59 HG13 -0.03 0.02 -0.23 -0.04 1.21 0.93 1du6A12 ILE 59 HG23 -0.07 0.02 0.06 -0.04 0.93 0.89 1du6A12 ILE 59 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.80 1du6A12 ARG 60 H -0.03 0.18 -0.07 -0.55 8.46 7.99 1du6A12 ARG 60 HA 0.11 0.15 0.43 -0.75 4.34 4.28 1du6A12 ARG 60 HB2 0.05 0.01 0.19 -0.04 1.90 2.10 1du6A12 ARG 60 HB3 0.02 0.17 -0.15 -0.04 1.80 1.79 1du6A12 ARG 60 HG2 0.03 -0.00 -0.04 -0.04 1.67 1.61 1du6A12 ARG 60 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 1du6A12 ARG 60 HD2 -0.01 0.06 -0.25 -0.04 3.22 2.98 1du6A12 ARG 60 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.07 1du6A12 TYR 61 H 0.19 0.45 0.06 -0.55 8.29 8.44 1du6A12 TYR 61 HA -0.04 0.04 0.39 -0.75 4.56 4.19 1du6A12 TYR 61 HB2 0.02 -0.08 0.24 -0.04 3.06 3.20 1du6A12 TYR 61 HB3 -0.06 0.09 0.38 -0.04 2.98 3.35 1du6A12 TYR 61 HD2 0.08 -0.21 -0.10 -0.04 7.15 6.88 1du6A12 TYR 61 HE2 -0.39 -0.02 -0.10 -0.04 6.85 6.30 1du6A12 LYS 62 H 0.18 0.30 -1.41 -0.55 8.42 6.94 1du6A12 LYS 62 HA -0.08 0.07 0.61 -0.75 4.32 4.17 1du6A12 LYS 62 HB2 -0.52 0.12 -0.21 -0.04 1.87 1.22 1du6A12 LYS 62 HB3 -0.14 -0.02 -0.06 -0.04 1.79 1.54 1du6A12 LYS 62 HG2 -0.17 0.01 -0.10 -0.04 1.46 1.17 1du6A12 LYS 62 HG3 -0.07 -0.15 -0.37 -0.04 1.46 0.82 1du6A12 LYS 62 HD2 -0.07 0.02 -0.11 -0.04 1.69 1.49 1du6A12 LYS 62 HD3 -0.08 -0.04 0.05 -0.04 1.68 1.57 1du6A12 LYS 62 HE2 -0.09 0.04 0.05 -0.04 2.99 2.95 1du6A12 LYS 62 HE3 -0.28 0.01 -0.02 -0.04 2.99 2.65 1du6A12 LYS 63 H -0.02 0.17 0.03 -0.55 8.42 8.05 1du6A12 LYS 63 HA 0.01 0.13 0.52 -0.75 4.32 4.23 1du6A12 LYS 63 HB2 -0.01 -0.03 0.18 -0.04 1.87 1.97 1du6A12 LYS 63 HB3 -0.00 0.04 0.24 -0.04 1.79 2.03 1du6A12 LYS 63 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1du6A12 LYS 63 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1du6A12 LYS 63 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 1du6A12 LYS 63 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1du6A12 LYS 63 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 1du6A12 LYS 63 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1du6A12 ASN 64 H -0.00 0.65 -0.21 -0.55 8.53 8.42 1du6A12 ASN 64 HA -0.01 0.06 0.13 -0.75 4.76 4.20 1du6A12 ASN 64 HB2 -0.01 0.18 0.06 -0.04 2.88 3.08 1du6A12 ASN 64 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 1du6A12 ASN 64 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 1du6A12 ASN 64 HD22 0.00 0.00 -0.02 -0.04 7.74 7.69