============================================================================= 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 17.407 4.981 4.996 -99.200 -91.000 HIS 9 0.900 7.594 13.442 -8.558 -99.200 -91.000 TYR 21 0.840 -7.265 -2.424 -5.822 -99.200 -91.000 PHE 22 1.000 -5.271 -3.763 -14.229 -99.200 -91.000 TYR 23 0.840 -1.672 -8.154 -14.135 -99.200 -91.000 HIS 25 0.900 -9.831 -6.470 -6.716 -99.200 -91.000 TYR 30 0.840 -13.057 0.584 -15.817 -99.200 -91.000 TRP 53 1.040 0.275 0.670 -11.845 -99.200 -91.000 TRP6 53 1.020 -1.357 -0.984 -12.247 -99.200 -91.000 PHE 54 1.000 -5.017 1.141 -10.353 -99.200 -91.000 TYR 61 0.840 -4.201 -8.083 -17.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du6A29 SER 1 HA -0.00 -0.07 0.19 -0.75 4.49 3.86 1du6A29 SER 1 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.00 1du6A29 SER 1 HB3 -0.00 0.02 -0.03 -0.04 3.93 3.87 1du6A29 SER 2 H 0.00 0.20 0.09 -0.55 8.46 8.21 1du6A29 SER 2 HA -0.01 0.10 0.68 -0.75 4.49 4.51 1du6A29 SER 2 HB2 -0.01 0.11 -0.24 -0.04 3.95 3.78 1du6A29 SER 2 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.89 1du6A29 GLY 3 H 0.00 0.10 0.13 -0.55 8.43 8.11 1du6A29 GLY 3 HA2 0.05 0.01 0.39 -0.51 4.01 3.95 1du6A29 GLY 3 HA3 0.04 0.08 0.47 -0.51 4.01 4.08 1du6A29 HIS 4 H -0.03 -0.04 0.15 -0.55 8.41 7.95 1du6A29 HIS 4 HA 0.01 -0.08 0.44 -0.75 4.63 4.25 1du6A29 HIS 4 HB2 0.00 0.07 -0.43 -0.04 3.26 2.87 1du6A29 HIS 4 HB3 0.00 0.01 0.05 -0.04 3.20 3.22 1du6A29 HIS 4 HD2 0.00 -0.05 0.06 -0.04 6.97 6.94 1du6A29 HIS 4 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 1du6A29 ILE 5 H 0.09 -0.00 0.11 -0.55 8.25 7.89 1du6A29 ILE 5 HA 0.05 -0.09 0.36 -0.75 4.18 3.75 1du6A29 ILE 5 HB 0.05 0.30 0.05 -0.04 1.89 2.25 1du6A29 ILE 5 HG12 0.07 -0.05 0.01 -0.04 1.49 1.48 1du6A29 ILE 5 HG13 0.13 -0.10 -0.38 -0.04 1.21 0.82 1du6A29 ILE 5 HG23 0.03 -0.03 0.08 -0.04 0.93 0.98 1du6A29 ILE 5 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1du6A29 GLU 6 H 0.03 -0.03 0.10 -0.55 8.60 8.15 1du6A29 GLU 6 HA 0.02 -0.15 0.43 -0.75 4.29 3.84 1du6A29 GLU 6 HB2 0.02 0.27 -0.40 -0.04 2.09 1.93 1du6A29 GLU 6 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 1du6A29 GLU 6 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1du6A29 GLU 6 HG3 0.02 -0.10 -0.01 -0.04 2.34 2.21 1du6A29 GLY 7 H 0.03 -0.00 0.10 -0.55 8.43 8.01 1du6A29 GLY 7 HA2 0.02 0.33 0.81 -0.51 4.01 4.67 1du6A29 GLY 7 HA3 0.04 0.02 0.26 -0.51 4.01 3.83 1du6A29 ARG 8 H 0.03 -0.00 -0.04 -0.55 8.46 7.90 1du6A29 ARG 8 HA 0.01 0.11 0.34 -0.75 4.34 4.05 1du6A29 ARG 8 HB2 0.00 0.23 -0.28 -0.04 1.90 1.81 1du6A29 ARG 8 HB3 -0.04 -0.02 0.27 -0.04 1.80 1.97 1du6A29 ARG 8 HG2 -0.01 0.07 0.10 -0.04 1.67 1.78 1du6A29 ARG 8 HG3 0.00 -0.04 -0.08 -0.04 1.67 1.51 1du6A29 ARG 8 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1du6A29 ARG 8 HD3 -0.00 0.06 -0.14 -0.04 3.22 3.10 1du6A29 HIS 9 H 0.10 -0.05 -0.55 -0.55 8.41 7.36 1du6A29 HIS 9 HA 0.02 0.04 0.49 -0.75 4.63 4.43 1du6A29 HIS 9 HB2 0.01 0.19 -0.36 -0.04 3.26 3.07 1du6A29 HIS 9 HB3 0.01 -0.02 0.14 -0.04 3.20 3.29 1du6A29 HIS 9 HD2 0.02 -0.11 -0.06 -0.04 6.97 6.78 1du6A29 HIS 9 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 1du6A29 MET 10 H 0.12 0.05 -0.06 -0.55 8.47 8.03 1du6A29 MET 10 HA 0.09 -0.08 0.38 -0.75 4.52 4.16 1du6A29 MET 10 HB2 0.07 -0.01 -0.31 -0.04 2.15 1.86 1du6A29 MET 10 HB3 0.04 0.19 0.39 -0.04 2.03 2.62 1du6A29 MET 10 HG2 0.05 0.04 -0.08 -0.04 2.63 2.60 1du6A29 MET 10 HG3 0.09 -0.03 -0.09 -0.04 2.56 2.49 1du6A29 MET 10 HE3 0.15 0.01 0.00 -0.04 2.10 2.23 1du6A29 ASN 11 H 0.06 0.10 0.11 -0.55 8.53 8.26 1du6A29 ASN 11 HA 0.04 0.14 0.77 -0.75 4.76 4.96 1du6A29 ASN 11 HB2 0.03 0.01 0.19 -0.04 2.88 3.07 1du6A29 ASN 11 HB3 0.02 -0.32 0.09 -0.04 2.79 2.54 1du6A29 ASN 11 HD21 0.01 -0.11 0.08 -0.04 7.03 6.97 1du6A29 ASN 11 HD22 0.01 0.21 0.12 -0.04 7.74 8.04 1du6A29 LYS 12 H 0.03 0.22 0.22 -0.55 8.42 8.34 1du6A29 LYS 12 HA 0.05 0.17 0.44 -0.75 4.32 4.23 1du6A29 LYS 12 HB2 0.03 -0.05 0.14 -0.04 1.87 1.94 1du6A29 LYS 12 HB3 0.03 0.08 0.06 -0.04 1.79 1.92 1du6A29 LYS 12 HG2 0.03 0.06 0.02 -0.04 1.46 1.53 1du6A29 LYS 12 HG3 0.03 -0.01 0.12 -0.04 1.46 1.56 1du6A29 LYS 12 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1du6A29 LYS 12 HD3 0.02 0.06 0.03 -0.04 1.68 1.74 1du6A29 LYS 12 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 1du6A29 LYS 12 HE3 0.02 -0.07 0.05 -0.04 2.99 2.95 1du6A29 GLN 13 H 0.02 0.06 -0.01 -0.55 8.47 8.00 1du6A29 GLN 13 HA 0.02 0.24 0.66 -0.75 4.36 4.52 1du6A29 GLN 13 HB2 0.01 0.10 0.08 -0.04 2.15 2.31 1du6A29 GLN 13 HB3 0.01 -0.02 0.12 -0.04 2.02 2.10 1du6A29 GLN 13 HG2 0.01 0.07 -0.02 -0.04 2.40 2.42 1du6A29 GLN 13 HG3 0.00 -0.03 -0.32 -0.04 2.39 1.99 1du6A29 GLN 13 HE21 -0.00 0.04 -0.06 -0.04 6.97 6.91 1du6A29 GLN 13 HE22 -0.00 0.05 -0.05 -0.04 7.69 7.65 1du6A29 ALA 14 H 0.01 0.02 -0.21 -0.55 8.40 7.67 1du6A29 ALA 14 HA -0.03 0.11 0.32 -0.75 4.34 3.98 1du6A29 ALA 14 HB3 -0.01 0.06 0.04 -0.04 1.41 1.45 1du6A29 THR 15 H 0.02 0.26 -0.74 -0.55 8.28 7.27 1du6A29 THR 15 HA -0.08 0.02 0.34 -0.75 4.39 3.93 1du6A29 THR 15 HB 0.09 0.27 0.05 -0.04 4.32 4.69 1du6A29 THR 15 HG23 0.18 0.00 -0.12 -0.04 1.22 1.25 1du6A29 GLU 16 H 0.00 0.71 -0.35 -0.55 8.60 8.41 1du6A29 GLU 16 HA 0.02 0.08 0.54 -0.75 4.29 4.17 1du6A29 GLU 16 HB2 0.00 0.20 0.18 -0.04 2.09 2.43 1du6A29 GLU 16 HB3 0.00 -0.01 0.02 -0.04 1.99 1.97 1du6A29 GLU 16 HG2 0.01 0.01 0.05 -0.04 2.34 2.36 1du6A29 GLU 16 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1du6A29 ILE 17 H -0.05 0.22 -0.16 -0.55 8.25 7.71 1du6A29 ILE 17 HA -0.01 0.10 0.45 -0.75 4.18 3.97 1du6A29 ILE 17 HB -0.06 0.05 0.24 -0.04 1.89 2.08 1du6A29 ILE 17 HG12 -0.02 -0.04 -0.04 -0.04 1.49 1.34 1du6A29 ILE 17 HG13 -0.03 0.03 -0.00 -0.04 1.21 1.17 1du6A29 ILE 17 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.68 1du6A29 ILE 17 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1du6A29 LEU 18 H -0.24 0.82 0.02 -0.55 8.37 8.42 1du6A29 LEU 18 HA -0.21 0.07 0.46 -0.75 4.35 3.91 1du6A29 LEU 18 HB2 -1.31 0.04 0.09 -0.04 1.64 0.41 1du6A29 LEU 18 HB3 -2.08 0.01 -0.02 -0.04 1.64 -0.49 1du6A29 LEU 18 HG -0.27 0.14 -0.11 -0.04 1.64 1.37 1du6A29 LEU 18 HD13 -0.25 -0.02 -0.17 -0.04 0.93 0.45 1du6A29 LEU 18 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1du6A29 ASN 19 H -0.27 0.66 -0.09 -0.55 8.53 8.28 1du6A29 ASN 19 HA 0.53 0.05 0.46 -0.75 4.76 5.05 1du6A29 ASN 19 HB2 0.42 0.08 0.20 -0.04 2.88 3.53 1du6A29 ASN 19 HB3 0.09 -0.03 0.19 -0.04 2.79 3.01 1du6A29 ASN 19 HD21 -0.06 -0.01 -0.03 -0.04 7.03 6.89 1du6A29 ASN 19 HD22 -0.36 0.01 -0.03 -0.04 7.74 7.33 1du6A29 GLU 20 H 0.02 0.48 -0.25 -0.55 8.60 8.30 1du6A29 GLU 20 HA 0.07 0.01 0.44 -0.75 4.29 4.05 1du6A29 GLU 20 HB2 0.02 0.02 0.18 -0.04 2.09 2.27 1du6A29 GLU 20 HB3 0.05 0.03 0.14 -0.04 1.99 2.17 1du6A29 GLU 20 HG2 0.06 -0.01 -0.08 -0.04 2.34 2.27 1du6A29 GLU 20 HG3 0.03 -0.05 0.10 -0.04 2.34 2.39 1du6A29 TYR 21 H 0.13 0.14 -0.71 -0.55 8.29 7.30 1du6A29 TYR 21 HA 0.15 0.05 0.52 -0.75 4.56 4.53 1du6A29 TYR 21 HB2 0.07 0.05 0.13 -0.04 3.06 3.27 1du6A29 TYR 21 HB3 0.06 -0.02 0.20 -0.04 2.98 3.18 1du6A29 TYR 21 HD2 0.33 0.01 -0.04 -0.04 7.15 7.41 1du6A29 TYR 21 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 1du6A29 PHE 22 H 0.19 0.66 -0.11 -0.55 8.34 8.52 1du6A29 PHE 22 HA 0.07 0.04 0.39 -0.75 4.62 4.36 1du6A29 PHE 22 HB2 -0.09 -0.08 0.04 -0.04 3.15 2.98 1du6A29 PHE 22 HB3 0.35 0.01 0.19 -0.04 3.06 3.56 1du6A29 PHE 22 HD2 0.49 -0.05 -0.03 -0.04 7.28 7.65 1du6A29 PHE 22 HE2 0.08 0.06 -0.01 -0.04 7.38 7.47 1du6A29 PHE 22 HZ -0.15 0.11 0.09 -0.04 7.32 7.32 1du6A29 TYR 23 H 0.54 0.54 0.03 -0.55 8.29 8.85 1du6A29 TYR 23 HA -0.35 0.05 0.32 -0.75 4.56 3.82 1du6A29 TYR 23 HB2 0.11 0.22 0.19 -0.04 3.06 3.54 1du6A29 TYR 23 HB3 0.04 -0.03 -0.02 -0.04 2.98 2.94 1du6A29 TYR 23 HD2 0.40 0.00 0.06 -0.04 7.15 7.57 1du6A29 TYR 23 HE2 0.19 -0.00 0.00 -0.04 6.85 7.00 1du6A29 SER 24 H 0.09 0.29 -0.21 -0.55 8.46 8.09 1du6A29 SER 24 HA -0.07 -0.03 0.34 -0.75 4.49 3.97 1du6A29 SER 24 HB2 -0.12 0.20 0.08 -0.04 3.95 4.06 1du6A29 SER 24 HB3 -0.31 -0.08 -0.01 -0.04 3.93 3.49 1du6A29 HIS 25 H -0.13 0.24 -1.03 -0.55 8.41 6.95 1du6A29 HIS 25 HA -0.11 0.02 0.75 -0.75 4.63 4.54 1du6A29 HIS 25 HB2 -0.30 0.36 0.18 -0.04 3.26 3.46 1du6A29 HIS 25 HB3 -0.17 -0.13 0.09 -0.04 3.20 2.95 1du6A29 HIS 25 HD2 -0.06 -0.04 0.00 -0.04 6.97 6.83 1du6A29 HIS 25 HE1 0.14 -0.06 -0.02 -0.04 7.75 7.77 1du6A29 LEU 26 H -0.22 0.68 -0.21 -0.55 8.37 8.07 1du6A29 LEU 26 HA -0.61 0.07 0.46 -0.75 4.35 3.51 1du6A29 LEU 26 HB2 -0.79 -0.08 0.17 -0.04 1.64 0.90 1du6A29 LEU 26 HB3 -0.30 0.06 0.15 -0.04 1.64 1.50 1du6A29 LEU 26 HG -0.33 -0.02 -0.16 -0.04 1.64 1.09 1du6A29 LEU 26 HD13 -1.08 -0.01 0.10 -0.04 0.93 -0.11 1du6A29 LEU 26 HD23 -0.29 -0.03 -0.00 -0.04 0.89 0.53 1du6A29 SER 27 H -0.10 0.07 -0.46 -0.55 8.46 7.41 1du6A29 SER 27 HA -0.09 0.11 0.55 -0.75 4.49 4.31 1du6A29 SER 27 HB2 -0.03 -0.02 0.01 -0.04 3.95 3.87 1du6A29 SER 27 HB3 -0.05 -0.01 0.05 -0.04 3.93 3.88 1du6A29 ASN 28 H -0.01 0.16 -0.33 -0.55 8.53 7.80 1du6A29 ASN 28 HA -0.01 0.15 0.52 -0.75 4.76 4.67 1du6A29 ASN 28 HB2 -0.01 -0.07 0.15 -0.04 2.88 2.91 1du6A29 ASN 28 HB3 -0.03 0.08 -0.09 -0.04 2.79 2.72 1du6A29 ASN 28 HD21 -0.01 -0.05 0.13 -0.04 7.03 7.05 1du6A29 ASN 28 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1du6A29 PRO 29 HA 0.14 0.03 0.56 -0.51 4.44 4.66 1du6A29 PRO 29 HB2 0.72 -0.11 0.18 -0.04 2.28 3.02 1du6A29 PRO 29 HB3 -0.02 0.26 0.02 -0.04 2.02 2.24 1du6A29 PRO 29 HG2 0.37 -0.04 0.09 -0.04 2.03 2.41 1du6A29 PRO 29 HG3 -0.20 0.02 0.10 -0.04 2.03 1.91 1du6A29 PRO 29 HD2 0.13 0.06 -0.16 -0.04 3.68 3.68 1du6A29 PRO 29 HD3 -0.05 -0.04 -0.48 -0.04 3.65 3.04 1du6A29 TYR 30 H 0.21 0.38 -0.02 -0.55 8.29 8.30 1du6A29 TYR 30 HA 0.10 0.23 0.78 -0.75 4.56 4.92 1du6A29 TYR 30 HB2 0.03 0.02 -0.08 -0.04 3.06 2.99 1du6A29 TYR 30 HB3 0.02 -0.09 0.10 -0.04 2.98 2.97 1du6A29 TYR 30 HD2 0.06 -0.07 -0.47 -0.04 7.15 6.63 1du6A29 TYR 30 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.80 1du6A29 PRO 31 HA 0.03 -0.03 0.38 -0.51 4.44 4.31 1du6A29 PRO 31 HB2 -0.32 -0.01 0.06 -0.04 2.28 1.97 1du6A29 PRO 31 HB3 -0.09 -0.06 -0.05 -0.04 2.02 1.77 1du6A29 PRO 31 HG2 -0.91 0.02 -0.05 -0.04 2.03 1.06 1du6A29 PRO 31 HG3 0.16 0.08 -0.03 -0.04 2.03 2.20 1du6A29 PRO 31 HD2 0.01 0.18 -0.09 -0.04 3.68 3.74 1du6A29 PRO 31 HD3 0.19 0.09 -0.40 -0.04 3.65 3.49 1du6A29 SER 32 H 0.01 0.11 0.27 -0.55 8.46 8.30 1du6A29 SER 32 HA 0.01 0.24 0.45 -0.75 4.49 4.44 1du6A29 SER 32 HB2 0.01 0.06 0.21 -0.04 3.95 4.19 1du6A29 SER 32 HB3 0.00 -0.20 0.19 -0.04 3.93 3.87 1du6A29 GLU 33 H -0.01 0.24 0.18 -0.55 8.60 8.47 1du6A29 GLU 33 HA -0.03 0.10 0.41 -0.75 4.29 4.02 1du6A29 GLU 33 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 1du6A29 GLU 33 HB3 -0.01 0.05 0.04 -0.04 1.99 2.03 1du6A29 GLU 33 HG2 -0.01 0.01 0.09 -0.04 2.34 2.39 1du6A29 GLU 33 HG3 -0.00 0.05 0.09 -0.04 2.34 2.44 1du6A29 GLU 34 H -0.02 0.10 -0.18 -0.55 8.60 7.97 1du6A29 GLU 34 HA -0.03 0.13 0.42 -0.75 4.29 4.07 1du6A29 GLU 34 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 1du6A29 GLU 34 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.92 1du6A29 GLU 34 HG2 -0.02 -0.00 0.08 -0.04 2.34 2.35 1du6A29 GLU 34 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1du6A29 ALA 35 H -0.03 0.10 -0.58 -0.55 8.40 7.34 1du6A29 ALA 35 HA -0.06 0.16 0.57 -0.75 4.34 4.26 1du6A29 ALA 35 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 1du6A29 LYS 36 H -0.09 0.84 -0.06 -0.55 8.42 8.55 1du6A29 LYS 36 HA -0.21 0.02 0.33 -0.75 4.32 3.71 1du6A29 LYS 36 HB2 -0.09 -0.14 0.00 -0.04 1.87 1.60 1du6A29 LYS 36 HB3 -0.16 0.20 0.01 -0.04 1.79 1.80 1du6A29 LYS 36 HG2 -0.06 0.04 -0.06 -0.04 1.46 1.34 1du6A29 LYS 36 HG3 -0.06 0.04 0.17 -0.04 1.46 1.57 1du6A29 LYS 36 HD2 -0.04 -0.01 -0.29 -0.04 1.69 1.31 1du6A29 LYS 36 HD3 -0.03 -0.08 -0.06 -0.04 1.68 1.47 1du6A29 LYS 36 HE2 -0.03 0.19 0.16 -0.04 2.99 3.27 1du6A29 LYS 36 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1du6A29 GLU 37 H -0.06 0.46 -0.33 -0.55 8.60 8.13 1du6A29 GLU 37 HA -0.04 -0.05 0.38 -0.75 4.29 3.82 1du6A29 GLU 37 HB2 -0.04 0.29 0.15 -0.04 2.09 2.46 1du6A29 GLU 37 HB3 -0.03 0.03 -0.09 -0.04 1.99 1.86 1du6A29 GLU 37 HG2 -0.02 -0.12 0.04 -0.04 2.34 2.19 1du6A29 GLU 37 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 1du6A29 GLU 38 H -0.07 0.23 -0.53 -0.55 8.60 7.69 1du6A29 GLU 38 HA -0.06 0.05 0.39 -0.75 4.29 3.91 1du6A29 GLU 38 HB2 -0.10 0.15 0.32 -0.04 2.09 2.41 1du6A29 GLU 38 HB3 -0.12 -0.04 0.01 -0.04 1.99 1.80 1du6A29 GLU 38 HG2 -0.05 -0.06 0.06 -0.04 2.34 2.26 1du6A29 GLU 38 HG3 -0.05 0.24 0.15 -0.04 2.34 2.65 1du6A29 LEU 39 H -0.13 0.67 -0.04 -0.55 8.37 8.32 1du6A29 LEU 39 HA -0.12 0.05 0.39 -0.75 4.35 3.91 1du6A29 LEU 39 HB2 -0.08 0.04 0.09 -0.04 1.64 1.64 1du6A29 LEU 39 HB3 -0.06 -0.06 0.01 -0.04 1.64 1.49 1du6A29 LEU 39 HG -0.21 0.29 -0.01 -0.04 1.64 1.67 1du6A29 LEU 39 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1du6A29 LEU 39 HD23 -0.57 -0.00 -0.04 -0.04 0.89 0.24 1du6A29 ALA 40 H -0.06 0.65 -0.27 -0.55 8.40 8.18 1du6A29 ALA 40 HA -0.01 -0.15 0.24 -0.75 4.34 3.67 1du6A29 ALA 40 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.38 1du6A29 LYS 41 H -0.04 0.47 -0.74 -0.55 8.42 7.55 1du6A29 LYS 41 HA -0.02 0.04 0.51 -0.75 4.32 4.09 1du6A29 LYS 41 HB2 -0.04 0.13 0.11 -0.04 1.87 2.03 1du6A29 LYS 41 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.75 1du6A29 LYS 41 HG2 -0.04 0.22 0.24 -0.04 1.46 1.84 1du6A29 LYS 41 HG3 -0.03 -0.07 0.03 -0.04 1.46 1.35 1du6A29 LYS 41 HD2 -0.02 -0.19 -0.25 -0.04 1.69 1.18 1du6A29 LYS 41 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 1du6A29 LYS 41 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 1du6A29 LYS 41 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1du6A29 LYS 42 H -0.05 0.36 -0.03 -0.55 8.42 8.14 1du6A29 LYS 42 HA -0.03 0.06 0.38 -0.75 4.32 3.97 1du6A29 LYS 42 HB2 -0.05 0.06 0.21 -0.04 1.87 2.06 1du6A29 LYS 42 HB3 -0.05 -0.07 0.04 -0.04 1.79 1.67 1du6A29 LYS 42 HG2 -0.09 0.06 0.14 -0.04 1.46 1.53 1du6A29 LYS 42 HG3 -0.10 -0.04 0.03 -0.04 1.46 1.31 1du6A29 LYS 42 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.61 1du6A29 LYS 42 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1du6A29 LYS 42 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 1du6A29 LYS 42 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.87 1du6A29 CYS 43 H -0.02 0.32 -0.18 -0.55 8.50 8.07 1du6A29 CYS 43 HA -0.00 0.13 0.67 -0.75 4.58 4.63 1du6A29 CYS 43 HB2 0.02 -0.13 0.09 -0.04 2.97 2.91 1du6A29 CYS 43 HB3 -0.00 -0.05 0.05 -0.04 2.97 2.93 1du6A29 GLY 44 H -0.01 0.04 -0.61 -0.55 8.43 7.30 1du6A29 GLY 44 HA2 -0.01 0.07 0.38 -0.51 4.01 3.94 1du6A29 GLY 44 HA3 -0.01 0.06 0.32 -0.51 4.01 3.88 1du6A29 ILE 45 H 0.01 0.03 -0.32 -0.55 8.25 7.41 1du6A29 ILE 45 HA -0.00 0.32 0.99 -0.75 4.18 4.73 1du6A29 ILE 45 HB 0.04 -0.01 -0.23 -0.04 1.89 1.65 1du6A29 ILE 45 HG12 0.06 -0.12 0.06 -0.04 1.49 1.44 1du6A29 ILE 45 HG13 0.03 -0.01 0.11 -0.04 1.21 1.31 1du6A29 ILE 45 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.68 1du6A29 ILE 45 HD13 0.07 0.13 0.07 -0.04 0.88 1.11 1du6A29 THR 46 H 0.02 0.11 0.11 -0.55 8.28 7.97 1du6A29 THR 46 HA -0.00 0.19 0.47 -0.75 4.39 4.29 1du6A29 THR 46 HB 0.01 -0.10 0.07 -0.04 4.32 4.26 1du6A29 THR 46 HG23 -0.04 0.08 0.03 -0.04 1.22 1.24 1du6A29 VAL 47 H 0.00 0.34 0.13 -0.55 8.24 8.16 1du6A29 VAL 47 HA 0.01 0.10 0.41 -0.75 4.13 3.89 1du6A29 VAL 47 HB 0.00 0.08 0.15 -0.04 2.12 2.31 1du6A29 VAL 47 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 1du6A29 VAL 47 HG23 -0.02 0.04 -0.07 -0.04 0.95 0.86 1du6A29 SER 48 H 0.04 0.14 -0.54 -0.55 8.46 7.55 1du6A29 SER 48 HA 0.07 -0.01 0.30 -0.75 4.49 4.10 1du6A29 SER 48 HB2 0.07 0.07 -0.07 -0.04 3.95 3.99 1du6A29 SER 48 HB3 0.06 0.08 0.04 -0.04 3.93 4.07 1du6A29 GLN 49 H 0.08 0.86 -0.31 -0.55 8.47 8.54 1du6A29 GLN 49 HA 0.15 0.06 0.38 -0.75 4.36 4.20 1du6A29 GLN 49 HB2 0.07 0.08 0.21 -0.04 2.15 2.46 1du6A29 GLN 49 HB3 0.08 0.03 -0.04 -0.04 2.02 2.05 1du6A29 GLN 49 HG2 0.09 -0.05 0.14 -0.04 2.40 2.54 1du6A29 GLN 49 HG3 0.06 -0.05 0.07 -0.04 2.39 2.43 1du6A29 GLN 49 HE21 0.03 -0.10 0.03 -0.04 6.97 6.88 1du6A29 GLN 49 HE22 0.06 0.09 -0.06 -0.04 7.69 7.74 1du6A29 VAL 50 H 0.10 0.13 -0.17 -0.55 8.24 7.75 1du6A29 VAL 50 HA 0.43 0.08 0.58 -0.75 4.13 4.47 1du6A29 VAL 50 HB -0.01 -0.01 0.19 -0.04 2.12 2.24 1du6A29 VAL 50 HG13 -0.20 0.00 0.01 -0.04 0.97 0.74 1du6A29 VAL 50 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1du6A29 SER 51 H 0.07 1.08 0.26 -0.55 8.46 9.32 1du6A29 SER 51 HA 0.04 0.05 0.28 -0.75 4.49 4.11 1du6A29 SER 51 HB2 0.05 -0.15 -0.64 -0.04 3.95 3.17 1du6A29 SER 51 HB3 0.05 0.06 -0.16 -0.04 3.93 3.83 1du6A29 ASN 52 H 0.14 0.32 -0.19 -0.55 8.53 8.25 1du6A29 ASN 52 HA 0.07 0.06 0.55 -0.75 4.76 4.69 1du6A29 ASN 52 HB2 0.05 -0.03 0.06 -0.04 2.88 2.92 1du6A29 ASN 52 HB3 0.09 -0.00 0.16 -0.04 2.79 2.99 1du6A29 ASN 52 HD21 0.19 0.51 0.21 -0.04 7.03 7.90 1du6A29 ASN 52 HD22 0.16 -0.10 -0.02 -0.04 7.74 7.74 1du6A29 TRP 53 H 0.36 0.34 -0.23 -0.55 7.97 7.89 1du6A29 TRP 53 HA -0.04 -0.02 0.42 -0.75 4.62 4.23 1du6A29 TRP 53 HB2 0.05 0.39 0.34 -0.04 3.23 3.98 1du6A29 TRP 53 HB3 0.14 -0.05 0.25 -0.04 3.23 3.53 1du6A29 TRP 53 HD1 -0.02 -0.01 0.05 -0.04 7.22 7.19 1du6A29 TRP 53 HE1 -0.04 0.00 0.05 -0.04 10.20 10.16 1du6A29 TRP 53 HE3 -1.42 0.06 -0.49 -0.04 7.59 5.70 1du6A29 TRP 53 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.41 1du6A29 TRP 53 HZ3 -1.32 0.06 -0.15 -0.04 7.13 5.67 1du6A29 TRP 53 HH2 0.29 0.03 -0.05 -0.04 7.19 7.41 1du6A29 PHE 54 H 0.91 0.56 -0.07 -0.55 8.34 9.19 1du6A29 PHE 54 HA 0.06 0.05 0.36 -0.75 4.62 4.33 1du6A29 PHE 54 HB2 0.09 0.06 -0.03 -0.04 3.15 3.23 1du6A29 PHE 54 HB3 0.04 0.08 0.01 -0.04 3.06 3.16 1du6A29 PHE 54 HD2 0.29 0.25 0.05 -0.04 7.28 7.84 1du6A29 PHE 54 HE2 0.09 -0.03 -0.04 -0.04 7.38 7.36 1du6A29 PHE 54 HZ 0.07 -0.04 -0.02 -0.04 7.32 7.29 1du6A29 GLY 55 H 0.16 0.17 -0.59 -0.55 8.43 7.61 1du6A29 GLY 55 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 1du6A29 GLY 55 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1du6A29 ASN 56 H -0.12 0.46 -0.02 -0.55 8.53 8.30 1du6A29 ASN 56 HA -0.11 0.17 0.81 -0.75 4.76 4.88 1du6A29 ASN 56 HB2 -0.13 -0.01 0.01 -0.04 2.88 2.72 1du6A29 ASN 56 HB3 -0.09 -0.01 0.05 -0.04 2.79 2.70 1du6A29 ASN 56 HD21 -0.14 -0.01 -0.04 -0.04 7.03 6.80 1du6A29 ASN 56 HD22 -0.20 -0.02 -0.00 -0.04 7.74 7.47 1du6A29 LYS 57 H -0.48 0.42 0.17 -0.55 8.42 7.97 1du6A29 LYS 57 HA -0.49 0.01 0.37 -0.75 4.32 3.46 1du6A29 LYS 57 HB2 -1.54 -0.00 0.23 -0.04 1.87 0.51 1du6A29 LYS 57 HB3 -2.20 0.02 -0.05 -0.04 1.79 -0.48 1du6A29 LYS 57 HG2 -1.76 -0.03 -0.03 -0.04 1.46 -0.41 1du6A29 LYS 57 HG3 -0.61 0.02 0.11 -0.04 1.46 0.94 1du6A29 LYS 57 HD2 -0.67 -0.01 0.05 -0.04 1.69 1.02 1du6A29 LYS 57 HD3 -1.79 -0.05 0.03 -0.04 1.68 -0.17 1du6A29 LYS 57 HE2 0.07 -0.05 0.02 -0.04 2.99 2.98 1du6A29 LYS 57 HE3 0.07 0.00 0.02 -0.04 2.99 3.04 1du6A29 ARG 58 H -0.39 0.18 -0.88 -0.55 8.46 6.83 1du6A29 ARG 58 HA -0.53 0.06 0.46 -0.75 4.34 3.58 1du6A29 ARG 58 HB2 -0.22 0.04 0.15 -0.04 1.90 1.82 1du6A29 ARG 58 HB3 -0.11 0.10 0.05 -0.04 1.80 1.79 1du6A29 ARG 58 HG2 0.13 -0.07 -0.06 -0.04 1.67 1.62 1du6A29 ARG 58 HG3 0.27 0.04 0.07 -0.04 1.67 2.00 1du6A29 ARG 58 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 1du6A29 ARG 58 HD3 0.12 -0.05 -0.02 -0.04 3.22 3.24 1du6A29 ILE 59 H -0.12 0.42 -0.17 -0.55 8.25 7.83 1du6A29 ILE 59 HA 0.04 0.10 0.69 -0.75 4.18 4.26 1du6A29 ILE 59 HB -0.02 0.02 0.12 -0.04 1.89 1.97 1du6A29 ILE 59 HG12 -0.00 -0.02 0.06 -0.04 1.49 1.48 1du6A29 ILE 59 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.18 1du6A29 ILE 59 HG23 -0.06 0.00 0.05 -0.04 0.93 0.88 1du6A29 ILE 59 HD13 0.03 -0.02 0.14 -0.04 0.88 0.99 1du6A29 ARG 60 H -0.10 0.23 -0.46 -0.55 8.46 7.58 1du6A29 ARG 60 HA -0.04 0.05 0.38 -0.75 4.34 3.98 1du6A29 ARG 60 HB2 -0.18 -0.04 0.02 -0.04 1.90 1.67 1du6A29 ARG 60 HB3 -0.11 0.10 0.07 -0.04 1.80 1.83 1du6A29 ARG 60 HG2 -0.10 -0.05 0.06 -0.04 1.67 1.53 1du6A29 ARG 60 HG3 -0.06 0.04 0.12 -0.04 1.67 1.73 1du6A29 ARG 60 HD2 -0.13 -0.02 -0.08 -0.04 3.22 2.95 1du6A29 ARG 60 HD3 -0.09 -0.05 -0.01 -0.04 3.22 3.02 1du6A29 TYR 61 H 0.14 0.10 -1.34 -0.55 8.29 6.63 1du6A29 TYR 61 HA 0.01 0.17 0.74 -0.75 4.56 4.72 1du6A29 TYR 61 HB2 0.06 0.26 0.01 -0.04 3.06 3.35 1du6A29 TYR 61 HB3 0.00 -0.23 0.17 -0.04 2.98 2.89 1du6A29 TYR 61 HD2 0.03 -0.03 -0.06 -0.04 7.15 7.04 1du6A29 TYR 61 HE2 -1.13 -0.04 -0.01 -0.04 6.85 5.64 1du6A29 LYS 62 H 0.22 0.15 0.08 -0.55 8.42 8.31 1du6A29 LYS 62 HA 0.09 0.03 0.31 -0.75 4.32 4.00 1du6A29 LYS 62 HB2 0.04 0.06 -0.13 -0.04 1.87 1.80 1du6A29 LYS 62 HB3 0.02 0.01 0.20 -0.04 1.79 1.98 1du6A29 LYS 62 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 1du6A29 LYS 62 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 1du6A29 LYS 62 HD2 0.06 -0.00 0.09 -0.04 1.69 1.79 1du6A29 LYS 62 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 1du6A29 LYS 62 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1du6A29 LYS 62 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 1du6A29 LYS 63 H 0.16 0.06 -0.28 -0.55 8.42 7.81 1du6A29 LYS 63 HA -0.03 0.18 0.49 -0.75 4.32 4.21 1du6A29 LYS 63 HB2 -0.07 0.01 0.03 -0.04 1.87 1.79 1du6A29 LYS 63 HB3 0.07 -0.03 0.19 -0.04 1.79 1.97 1du6A29 LYS 63 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.42 1du6A29 LYS 63 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1du6A29 LYS 63 HD2 -0.08 0.09 -0.00 -0.04 1.69 1.65 1du6A29 LYS 63 HD3 -0.23 0.03 -0.01 -0.04 1.68 1.42 1du6A29 LYS 63 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 1du6A29 LYS 63 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.89 1du6A29 ASN 64 H 0.01 0.70 -0.18 -0.55 8.53 8.51 1du6A29 ASN 64 HA 0.01 0.05 0.14 -0.75 4.76 4.21 1du6A29 ASN 64 HB2 0.01 -0.01 -0.45 -0.04 2.88 2.39 1du6A29 ASN 64 HB3 0.01 0.03 0.11 -0.04 2.79 2.90 1du6A29 ASN 64 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 1du6A29 ASN 64 HD22 0.00 -0.02 0.00 -0.04 7.74 7.68