============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 27 1.000 -4.325 3.171 -2.237 -99.200 -91.000 TYR 31 0.840 -12.677 -4.139 -0.897 -99.200 -91.000 HIS 47 0.900 -3.044 -3.067 6.192 -99.200 -91.000 TRP 51 1.040 1.599 -2.670 6.731 -99.200 -91.000 TRP6 51 1.020 1.844 -0.774 5.367 -99.200 -91.000 PHE 52 1.000 1.122 -11.929 3.259 -99.200 -91.000 HIS 59 0.900 12.233 2.052 -8.168 -99.200 -91.000 TYR 71 0.840 -0.481 17.202 1.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du2A17 MET 1 H -0.01 0.00 0.05 -0.55 8.47 7.97 1du2A17 MET 1 HA -0.01 -0.04 0.14 -0.75 4.52 3.86 1du2A17 MET 1 HB2 -0.00 -0.02 0.15 -0.04 2.15 2.24 1du2A17 MET 1 HB3 -0.00 -0.01 0.07 -0.04 2.03 2.04 1du2A17 MET 1 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.56 1du2A17 MET 1 HG3 -0.01 -0.01 -0.04 -0.04 2.56 2.47 1du2A17 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1du2A17 LEU 2 H -0.01 0.32 0.15 -0.55 8.37 8.28 1du2A17 LEU 2 HA -0.01 0.07 0.41 -0.75 4.35 4.08 1du2A17 LEU 2 HB2 -0.01 -0.04 -0.38 -0.04 1.64 1.17 1du2A17 LEU 2 HB3 -0.01 0.07 -0.02 -0.04 1.64 1.65 1du2A17 LEU 2 HG -0.00 0.09 0.26 -0.04 1.64 1.95 1du2A17 LEU 2 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1du2A17 LEU 2 HD23 -0.01 -0.01 0.07 -0.04 0.89 0.91 1du2A17 LYS 3 H -0.01 0.14 0.12 -0.55 8.42 8.13 1du2A17 LYS 3 HA -0.01 0.08 0.70 -0.75 4.32 4.34 1du2A17 LYS 3 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.93 1du2A17 LYS 3 HB3 -0.01 0.12 -0.00 -0.04 1.79 1.85 1du2A17 LYS 3 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 1du2A17 LYS 3 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 1du2A17 LYS 3 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1du2A17 LYS 3 HD3 -0.01 0.09 0.01 -0.04 1.68 1.73 1du2A17 LYS 3 HE2 -0.01 -0.06 0.08 -0.04 2.99 2.96 1du2A17 LYS 3 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 1du2A17 ASN 4 H -0.01 0.10 0.16 -0.55 8.53 8.24 1du2A17 ASN 4 HA -0.01 0.06 0.32 -0.75 4.76 4.37 1du2A17 ASN 4 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.93 1du2A17 ASN 4 HB3 -0.01 0.05 -0.18 -0.04 2.79 2.61 1du2A17 ASN 4 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 1du2A17 ASN 4 HD22 -0.02 0.01 0.01 -0.04 7.74 7.71 1du2A17 LEU 5 H -0.01 0.12 0.13 -0.55 8.37 8.06 1du2A17 LEU 5 HA -0.01 0.09 0.58 -0.75 4.35 4.26 1du2A17 LEU 5 HB2 -0.01 0.02 0.17 -0.04 1.64 1.77 1du2A17 LEU 5 HB3 -0.02 -0.02 0.09 -0.04 1.64 1.65 1du2A17 LEU 5 HG -0.01 -0.02 0.04 -0.04 1.64 1.60 1du2A17 LEU 5 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.89 1du2A17 LEU 5 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 1du2A17 ALA 6 H -0.01 0.23 0.00 -0.55 8.40 8.07 1du2A17 ALA 6 HA -0.02 -0.12 0.37 -0.75 4.34 3.81 1du2A17 ALA 6 HB3 -0.02 0.04 -0.16 -0.04 1.41 1.23 1du2A17 LYS 7 H -0.01 0.05 0.09 -0.55 8.42 7.99 1du2A17 LYS 7 HA -0.01 0.23 0.73 -0.75 4.32 4.52 1du2A17 LYS 7 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.90 1du2A17 LYS 7 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 1du2A17 LYS 7 HG2 -0.00 0.02 -0.04 -0.04 1.46 1.40 1du2A17 LYS 7 HG3 -0.00 0.04 0.00 -0.04 1.46 1.46 1du2A17 LYS 7 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1du2A17 LYS 7 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1du2A17 LYS 7 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1du2A17 LYS 7 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1du2A17 LEU 8 H -0.01 -0.05 -0.08 -0.55 8.37 7.69 1du2A17 LEU 8 HA -0.01 0.03 0.34 -0.75 4.35 3.96 1du2A17 LEU 8 HB2 -0.00 0.10 -0.47 -0.04 1.64 1.22 1du2A17 LEU 8 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 1du2A17 LEU 8 HG -0.00 -0.07 0.06 -0.04 1.64 1.58 1du2A17 LEU 8 HD13 -0.01 -0.02 0.12 -0.04 0.93 0.98 1du2A17 LEU 8 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 1du2A17 ASP 9 H -0.02 0.21 0.12 -0.55 8.40 8.17 1du2A17 ASP 9 HA -0.02 0.06 0.40 -0.75 4.63 4.31 1du2A17 ASP 9 HB2 -0.00 0.29 -0.21 -0.04 2.71 2.75 1du2A17 ASP 9 HB3 -0.01 -0.07 0.32 -0.04 2.70 2.90 1du2A17 GLN 10 H -0.02 0.10 -0.10 -0.55 8.47 7.90 1du2A17 GLN 10 HA -0.02 0.21 0.45 -0.75 4.36 4.24 1du2A17 GLN 10 HB2 -0.02 -0.24 0.04 -0.04 2.15 1.90 1du2A17 GLN 10 HB3 -0.03 0.12 -0.02 -0.04 2.02 2.06 1du2A17 GLN 10 HG2 -0.03 0.01 0.18 -0.04 2.40 2.52 1du2A17 GLN 10 HG3 -0.02 0.01 0.02 -0.04 2.39 2.36 1du2A17 GLN 10 HE21 -0.03 -0.03 0.05 -0.04 6.97 6.92 1du2A17 GLN 10 HE22 -0.03 0.06 -0.01 -0.04 7.69 7.67 1du2A17 THR 11 H -0.05 -0.04 -0.51 -0.55 8.28 7.14 1du2A17 THR 11 HA -0.08 0.24 0.77 -0.75 4.39 4.56 1du2A17 THR 11 HB -0.06 -0.03 0.02 -0.04 4.32 4.20 1du2A17 THR 11 HG23 -0.10 0.04 -0.05 -0.04 1.22 1.07 1du2A17 GLU 12 H -0.06 0.18 -0.13 -0.55 8.60 8.05 1du2A17 GLU 12 HA -0.18 0.17 0.62 -0.75 4.29 4.14 1du2A17 GLU 12 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.13 1du2A17 GLU 12 HB3 -0.02 0.14 0.09 -0.04 1.99 2.16 1du2A17 GLU 12 HG2 0.00 -0.11 0.18 -0.04 2.34 2.37 1du2A17 GLU 12 HG3 0.01 0.09 0.11 -0.04 2.34 2.51 1du2A17 MET 13 H -0.06 0.13 -0.41 -0.55 8.47 7.58 1du2A17 MET 13 HA -0.02 0.13 0.48 -0.75 4.52 4.36 1du2A17 MET 13 HB2 -0.01 0.03 0.00 -0.04 2.15 2.13 1du2A17 MET 13 HB3 -0.02 0.06 0.07 -0.04 2.03 2.10 1du2A17 MET 13 HG2 -0.03 -0.16 0.09 -0.04 2.63 2.49 1du2A17 MET 13 HG3 -0.05 -0.19 -0.13 -0.04 2.56 2.14 1du2A17 MET 13 HE3 -0.01 -0.02 0.00 -0.04 2.10 2.03 1du2A17 ASP 14 H -0.10 0.18 -0.38 -0.55 8.40 7.56 1du2A17 ASP 14 HA -0.05 0.12 0.44 -0.75 4.63 4.39 1du2A17 ASP 14 HB2 -0.08 0.04 0.10 -0.04 2.71 2.72 1du2A17 ASP 14 HB3 -0.16 0.13 0.04 -0.04 2.70 2.66 1du2A17 LYS 15 H -0.28 0.14 -0.41 -0.55 8.42 7.31 1du2A17 LYS 15 HA -0.61 0.09 0.56 -0.75 4.32 3.62 1du2A17 LYS 15 HB2 -0.81 0.06 0.16 -0.04 1.87 1.24 1du2A17 LYS 15 HB3 -2.31 0.01 -0.05 -0.04 1.79 -0.61 1du2A17 LYS 15 HG2 -1.46 0.08 -0.10 -0.04 1.46 -0.07 1du2A17 LYS 15 HG3 -4.44 -0.07 -0.09 -0.04 1.46 -3.18 1du2A17 LYS 15 HD2 -0.54 -0.06 -0.17 -0.04 1.69 0.88 1du2A17 LYS 15 HD3 -0.54 0.07 -0.09 -0.04 1.68 1.08 1du2A17 LYS 15 HE2 -0.86 -0.06 -0.06 -0.04 2.99 1.96 1du2A17 LYS 15 HE3 -0.30 0.09 -0.36 -0.04 2.99 2.38 1du2A17 VAL 16 H -0.05 0.71 0.04 -0.55 8.24 8.39 1du2A17 VAL 16 HA 0.31 0.00 0.32 -0.75 4.13 4.01 1du2A17 VAL 16 HB 0.04 0.23 0.25 -0.04 2.12 2.60 1du2A17 VAL 16 HG13 0.06 0.02 -0.15 -0.04 0.97 0.85 1du2A17 VAL 16 HG23 0.11 -0.01 0.06 -0.04 0.95 1.07 1du2A17 ASN 17 H 0.06 0.14 -1.01 -0.55 8.53 7.17 1du2A17 ASN 17 HA 0.08 0.07 0.41 -0.75 4.76 4.56 1du2A17 ASN 17 HB2 0.03 0.13 0.09 -0.04 2.88 3.09 1du2A17 ASN 17 HB3 0.07 0.02 0.14 -0.04 2.79 2.97 1du2A17 ASN 17 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 1du2A17 ASN 17 HD22 0.03 -0.02 0.01 -0.04 7.74 7.73 1du2A17 VAL 18 H 0.19 0.34 0.09 -0.55 8.24 8.30 1du2A17 VAL 18 HA 0.17 -0.02 0.44 -0.75 4.13 3.96 1du2A17 VAL 18 HB 0.67 0.05 0.09 -0.04 2.12 2.88 1du2A17 VAL 18 HG13 0.28 -0.02 -0.02 -0.04 0.97 1.17 1du2A17 VAL 18 HG23 0.14 0.00 0.10 -0.04 0.95 1.15 1du2A17 ASP 19 H 0.40 0.49 -0.92 -0.55 8.40 7.82 1du2A17 ASP 19 HA -0.05 -0.12 0.20 -0.75 4.63 3.90 1du2A17 ASP 19 HB2 0.34 -0.10 0.05 -0.04 2.71 2.96 1du2A17 ASP 19 HB3 0.10 0.17 0.02 -0.04 2.70 2.94 1du2A17 LEU 20 H 0.08 0.42 -0.58 -0.55 8.37 7.74 1du2A17 LEU 20 HA -0.03 0.10 0.66 -0.75 4.35 4.33 1du2A17 LEU 20 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 1du2A17 LEU 20 HB3 0.03 -0.03 0.05 -0.04 1.64 1.64 1du2A17 LEU 20 HG -0.01 0.01 0.08 -0.04 1.64 1.68 1du2A17 LEU 20 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1du2A17 LEU 20 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1du2A17 ALA 21 H 0.07 0.03 0.11 -0.55 8.40 8.06 1du2A17 ALA 21 HA 0.03 0.02 0.42 -0.75 4.34 4.05 1du2A17 ALA 21 HB3 0.09 -0.06 0.13 -0.04 1.41 1.53 1du2A17 ALA 22 H -0.04 0.32 -0.81 -0.55 8.40 7.32 1du2A17 ALA 22 HA -0.09 -0.19 0.26 -0.75 4.34 3.56 1du2A17 ALA 22 HB3 -0.31 -0.02 0.04 -0.04 1.41 1.08 1du2A17 ALA 23 H -0.02 -0.11 0.14 -0.55 8.40 7.87 1du2A17 ALA 23 HA 0.03 0.30 0.82 -0.75 4.34 4.73 1du2A17 ALA 23 HB3 0.14 -0.02 0.14 -0.04 1.41 1.64 1du2A17 GLY 24 H 0.02 -0.08 0.09 -0.55 8.43 7.92 1du2A17 GLY 24 HA2 -0.01 0.23 0.80 -0.51 4.01 4.51 1du2A17 GLY 24 HA3 0.00 0.03 0.38 -0.51 4.01 3.90 1du2A17 VAL 25 H 0.02 0.09 0.22 -0.55 8.24 8.02 1du2A17 VAL 25 HA 0.03 0.26 0.86 -0.75 4.13 4.53 1du2A17 VAL 25 HB 0.03 0.02 0.01 -0.04 2.12 2.14 1du2A17 VAL 25 HG13 0.08 0.06 0.09 -0.04 0.97 1.16 1du2A17 VAL 25 HG23 0.03 0.08 0.01 -0.04 0.95 1.03 1du2A17 ALA 26 H 0.04 -0.14 0.10 -0.55 8.40 7.86 1du2A17 ALA 26 HA 0.06 0.12 0.36 -0.75 4.34 4.13 1du2A17 ALA 26 HB3 0.16 -0.02 0.15 -0.04 1.41 1.66 1du2A17 PHE 27 H 0.30 0.12 -0.02 -0.55 8.34 8.19 1du2A17 PHE 27 HA -0.04 0.19 1.04 -0.75 4.62 5.06 1du2A17 PHE 27 HB2 -0.02 -0.23 0.12 -0.04 3.15 2.99 1du2A17 PHE 27 HB3 -0.01 0.07 -0.21 -0.04 3.06 2.87 1du2A17 PHE 27 HD2 -0.01 -0.09 -0.00 -0.04 7.28 7.14 1du2A17 PHE 27 HE2 0.01 0.04 -0.04 -0.04 7.38 7.35 1du2A17 PHE 27 HZ 0.04 0.05 -0.07 -0.04 7.32 7.29 1du2A17 LYS 28 H -0.04 0.06 0.21 -0.55 8.42 8.09 1du2A17 LYS 28 HA -0.20 0.04 0.31 -0.75 4.32 3.72 1du2A17 LYS 28 HB2 -1.34 -0.09 -0.45 -0.04 1.87 -0.05 1du2A17 LYS 28 HB3 -0.50 0.13 0.23 -0.04 1.79 1.61 1du2A17 LYS 28 HG2 -0.17 -0.02 0.04 -0.04 1.46 1.27 1du2A17 LYS 28 HG3 -0.30 -0.04 -0.02 -0.04 1.46 1.05 1du2A17 LYS 28 HD2 -0.14 0.04 -0.00 -0.04 1.69 1.55 1du2A17 LYS 28 HD3 -0.22 0.08 -0.04 -0.04 1.68 1.46 1du2A17 LYS 28 HE2 -0.10 0.08 -0.07 -0.04 2.99 2.86 1du2A17 LYS 28 HE3 -0.16 -0.07 0.01 -0.04 2.99 2.73 1du2A17 GLU 29 H -0.21 0.01 -0.25 -0.55 8.60 7.61 1du2A17 GLU 29 HA -0.58 0.16 0.31 -0.75 4.29 3.43 1du2A17 GLU 29 HB2 -0.29 -0.17 -0.01 -0.04 2.09 1.58 1du2A17 GLU 29 HB3 -0.16 0.21 0.12 -0.04 1.99 2.13 1du2A17 GLU 29 HG2 -0.09 0.02 0.13 -0.04 2.34 2.36 1du2A17 GLU 29 HG3 -0.16 -0.22 0.08 -0.04 2.34 2.00 1du2A17 ARG 30 H -0.26 -0.02 -0.35 -0.55 8.46 7.27 1du2A17 ARG 30 HA -0.16 -0.00 0.30 -0.75 4.34 3.72 1du2A17 ARG 30 HB2 -0.21 0.07 -0.13 -0.04 1.90 1.58 1du2A17 ARG 30 HB3 -0.30 0.10 0.19 -0.04 1.80 1.75 1du2A17 ARG 30 HG2 -0.06 -0.05 -0.02 -0.04 1.67 1.49 1du2A17 ARG 30 HG3 -0.05 0.00 -0.04 -0.04 1.67 1.55 1du2A17 ARG 30 HD2 0.05 0.03 -0.14 -0.04 3.22 3.12 1du2A17 ARG 30 HD3 0.00 -0.03 -0.31 -0.04 3.22 2.85 1du2A17 TYR 31 H -0.82 0.71 0.56 -0.55 8.29 8.19 1du2A17 TYR 31 HA -0.02 0.06 0.40 -0.75 4.56 4.24 1du2A17 TYR 31 HB2 -0.02 -0.02 -0.04 -0.04 3.06 2.93 1du2A17 TYR 31 HB3 -0.03 -0.01 0.11 -0.04 2.98 3.00 1du2A17 TYR 31 HD2 -0.04 -0.10 -0.08 -0.04 7.15 6.90 1du2A17 TYR 31 HE2 -0.06 0.04 0.18 -0.04 6.85 6.97 1du2A17 ASN 32 H -0.36 -0.04 -0.88 -0.55 8.53 6.71 1du2A17 ASN 32 HA -0.06 -0.07 0.16 -0.75 4.76 4.04 1du2A17 ASN 32 HB2 -0.02 -0.03 -0.17 -0.04 2.88 2.61 1du2A17 ASN 32 HB3 0.02 0.29 -0.04 -0.04 2.79 3.02 1du2A17 ASN 32 HD21 0.02 0.08 0.10 -0.04 7.03 7.19 1du2A17 ASN 32 HD22 0.02 -0.06 -0.00 -0.04 7.74 7.65 1du2A17 MET 33 H 0.30 0.01 -0.03 -0.55 8.47 8.20 1du2A17 MET 33 HA 0.12 0.18 0.48 -0.75 4.52 4.55 1du2A17 MET 33 HB2 0.31 0.00 -0.05 -0.04 2.15 2.36 1du2A17 MET 33 HB3 0.18 0.02 -0.05 -0.04 2.03 2.14 1du2A17 MET 33 HG2 -0.09 -0.25 -0.43 -0.04 2.63 1.81 1du2A17 MET 33 HG3 0.01 0.10 -0.17 -0.04 2.56 2.46 1du2A17 MET 33 HE3 -0.08 0.02 -0.25 -0.04 2.10 1.75 1du2A17 PRO 34 HA 0.03 0.13 0.43 -0.51 4.44 4.51 1du2A17 PRO 34 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 1du2A17 PRO 34 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1du2A17 PRO 34 HG2 0.01 0.01 -0.04 -0.04 2.03 1.96 1du2A17 PRO 34 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 1du2A17 PRO 34 HD2 0.02 0.01 0.07 -0.04 3.68 3.74 1du2A17 PRO 34 HD3 0.04 0.28 0.22 -0.04 3.65 4.14 1du2A17 VAL 35 H 0.01 0.12 0.10 -0.55 8.24 7.91 1du2A17 VAL 35 HA 0.01 0.02 0.35 -0.75 4.13 3.75 1du2A17 VAL 35 HB 0.01 0.03 0.14 -0.04 2.12 2.25 1du2A17 VAL 35 HG13 0.00 0.01 0.10 -0.04 0.97 1.04 1du2A17 VAL 35 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.89 1du2A17 ILE 36 H 0.01 0.29 0.32 -0.55 8.25 8.32 1du2A17 ILE 36 HA -0.00 -0.02 0.43 -0.75 4.18 3.83 1du2A17 ILE 36 HB -0.00 0.16 -0.55 -0.04 1.89 1.46 1du2A17 ILE 36 HG12 -0.02 -0.17 0.12 -0.04 1.49 1.38 1du2A17 ILE 36 HG13 -0.01 0.12 0.36 -0.04 1.21 1.64 1du2A17 ILE 36 HG23 -0.03 -0.07 -0.13 -0.04 0.93 0.66 1du2A17 ILE 36 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.81 1du2A17 ALA 37 H -0.01 0.04 0.22 -0.55 8.40 8.11 1du2A17 ALA 37 HA 0.01 0.26 0.92 -0.75 4.34 4.77 1du2A17 ALA 37 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 1du2A17 GLU 38 H -0.03 -0.01 0.19 -0.55 8.60 8.21 1du2A17 GLU 38 HA -0.04 0.19 0.55 -0.75 4.29 4.23 1du2A17 GLU 38 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 1du2A17 GLU 38 HB3 -0.04 0.03 0.09 -0.04 1.99 2.03 1du2A17 GLU 38 HG2 -0.04 0.05 -0.04 -0.04 2.34 2.27 1du2A17 GLU 38 HG3 -0.04 0.01 0.09 -0.04 2.34 2.36 1du2A17 ALA 39 H -0.06 0.10 -0.09 -0.55 8.40 7.80 1du2A17 ALA 39 HA -0.14 0.14 0.40 -0.75 4.34 3.99 1du2A17 ALA 39 HB3 -0.10 0.05 -0.00 -0.04 1.41 1.31 1du2A17 VAL 40 H -0.09 -0.03 -1.23 -0.55 8.24 6.34 1du2A17 VAL 40 HA -0.28 0.14 0.50 -0.75 4.13 3.74 1du2A17 VAL 40 HB 0.00 -0.04 0.00 -0.04 2.12 2.04 1du2A17 VAL 40 HG13 0.07 -0.05 -0.29 -0.04 0.97 0.66 1du2A17 VAL 40 HG23 0.17 0.08 0.00 -0.04 0.95 1.15 1du2A17 GLU 41 H -0.07 0.30 -0.04 -0.55 8.60 8.24 1du2A17 GLU 41 HA -0.02 0.09 0.40 -0.75 4.29 3.99 1du2A17 GLU 41 HB2 -0.04 0.05 0.16 -0.04 2.09 2.23 1du2A17 GLU 41 HB3 -0.03 0.03 -0.06 -0.04 1.99 1.88 1du2A17 GLU 41 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1du2A17 GLU 41 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 1du2A17 ARG 42 H -0.12 0.35 -0.14 -0.55 8.46 8.00 1du2A17 ARG 42 HA -0.08 0.05 0.31 -0.75 4.34 3.86 1du2A17 ARG 42 HB2 -0.08 0.00 0.06 -0.04 1.90 1.84 1du2A17 ARG 42 HB3 -0.14 -0.08 0.02 -0.04 1.80 1.57 1du2A17 ARG 42 HG2 -0.09 -0.03 -0.11 -0.04 1.67 1.40 1du2A17 ARG 42 HG3 -0.08 0.07 0.01 -0.04 1.67 1.63 1du2A17 ARG 42 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1du2A17 ARG 42 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.09 1du2A17 GLU 43 H -0.32 0.08 -0.77 -0.55 8.60 7.05 1du2A17 GLU 43 HA -0.18 0.04 0.48 -0.75 4.29 3.88 1du2A17 GLU 43 HB2 -1.44 0.08 0.20 -0.04 2.09 0.89 1du2A17 GLU 43 HB3 -0.42 -0.06 0.06 -0.04 1.99 1.53 1du2A17 GLU 43 HG2 -0.37 -0.14 -0.01 -0.04 2.34 1.78 1du2A17 GLU 43 HG3 -0.83 0.04 0.09 -0.04 2.34 1.59 1du2A17 GLN 44 H 0.00 0.36 0.01 -0.55 8.47 8.30 1du2A17 GLN 44 HA -0.02 0.19 0.61 -0.75 4.36 4.38 1du2A17 GLN 44 HB2 0.17 -0.08 -0.22 -0.04 2.15 1.98 1du2A17 GLN 44 HB3 0.08 -0.03 -0.03 -0.04 2.02 1.99 1du2A17 GLN 44 HG2 -0.00 -0.09 -0.04 -0.04 2.40 2.23 1du2A17 GLN 44 HG3 -0.05 0.01 0.03 -0.04 2.39 2.35 1du2A17 GLN 44 HE21 0.02 -0.09 -0.06 -0.04 6.97 6.80 1du2A17 GLN 44 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 1du2A17 PRO 45 HA -0.02 0.11 0.57 -0.51 4.44 4.60 1du2A17 PRO 45 HB2 -0.43 -0.24 -0.02 -0.04 2.28 1.54 1du2A17 PRO 45 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 1du2A17 PRO 45 HG2 -0.27 -0.07 0.07 -0.04 2.03 1.72 1du2A17 PRO 45 HG3 -0.08 0.13 0.06 -0.04 2.03 2.10 1du2A17 PRO 45 HD2 -0.12 0.07 0.15 -0.04 3.68 3.75 1du2A17 PRO 45 HD3 -0.07 0.36 0.04 -0.04 3.65 3.93 1du2A17 GLU 46 H -0.09 0.22 0.15 -0.55 8.60 8.33 1du2A17 GLU 46 HA -0.19 0.17 0.36 -0.75 4.29 3.87 1du2A17 GLU 46 HB2 -0.20 -0.16 0.13 -0.04 2.09 1.81 1du2A17 GLU 46 HB3 -0.51 -0.02 0.03 -0.04 1.99 1.45 1du2A17 GLU 46 HG2 -0.58 0.29 0.10 -0.04 2.34 2.11 1du2A17 GLU 46 HG3 -0.24 0.16 0.08 -0.04 2.34 2.30 1du2A17 HIS 47 H -0.09 0.17 0.01 -0.55 8.41 7.96 1du2A17 HIS 47 HA -0.35 0.04 0.32 -0.75 4.63 3.88 1du2A17 HIS 47 HB2 -2.85 0.04 -0.01 -0.04 3.26 0.40 1du2A17 HIS 47 HB3 -0.92 0.04 0.10 -0.04 3.20 2.38 1du2A17 HIS 47 HD2 -1.02 -0.01 -0.15 -0.04 6.97 5.75 1du2A17 HIS 47 HE1 -0.17 0.09 0.00 -0.04 7.75 7.63 1du2A17 LEU 48 H -1.34 0.13 -0.51 -0.55 8.37 6.10 1du2A17 LEU 48 HA -0.09 -0.04 0.24 -0.75 4.35 3.72 1du2A17 LEU 48 HB2 -0.48 0.11 0.02 -0.04 1.64 1.25 1du2A17 LEU 48 HB3 -0.22 0.07 -0.06 -0.04 1.64 1.40 1du2A17 LEU 48 HG -0.25 0.09 0.01 -0.04 1.64 1.45 1du2A17 LEU 48 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.75 1du2A17 LEU 48 HD23 -0.42 -0.02 -0.02 -0.04 0.89 0.39 1du2A17 ARG 49 H -0.07 1.18 -0.48 -0.55 8.46 8.53 1du2A17 ARG 49 HA 0.07 0.04 0.38 -0.75 4.34 4.08 1du2A17 ARG 49 HB2 0.05 -0.07 0.04 -0.04 1.90 1.88 1du2A17 ARG 49 HB3 -0.02 0.10 0.18 -0.04 1.80 2.02 1du2A17 ARG 49 HG2 0.14 -0.08 0.01 -0.04 1.67 1.69 1du2A17 ARG 49 HG3 0.16 -0.04 -0.31 -0.04 1.67 1.44 1du2A17 ARG 49 HD2 0.01 -0.11 -0.14 -0.04 3.22 2.94 1du2A17 ARG 49 HD3 0.20 -0.07 -0.12 -0.04 3.22 3.18 1du2A17 SER 50 H 0.34 0.58 0.11 -0.55 8.46 8.95 1du2A17 SER 50 HA 0.19 0.18 0.75 -0.75 4.49 4.85 1du2A17 SER 50 HB2 0.58 0.00 0.06 -0.04 3.95 4.55 1du2A17 SER 50 HB3 0.23 -0.00 -0.04 -0.04 3.93 4.08 1du2A17 TRP 51 H 0.69 1.02 0.09 -0.55 7.97 9.22 1du2A17 TRP 51 HA 0.10 0.05 0.41 -0.75 4.62 4.43 1du2A17 TRP 51 HB2 0.06 -0.06 -0.46 -0.04 3.23 2.73 1du2A17 TRP 51 HB3 0.16 0.04 -0.09 -0.04 3.23 3.30 1du2A17 TRP 51 HD1 0.19 0.04 -0.07 -0.04 7.22 7.34 1du2A17 TRP 51 HE1 0.06 0.06 -0.44 -0.04 10.20 9.84 1du2A17 TRP 51 HE3 0.12 0.04 -0.03 -0.04 7.59 7.68 1du2A17 TRP 51 HZ2 0.05 0.16 -0.17 -0.04 7.44 7.43 1du2A17 TRP 51 HZ3 0.12 0.00 -0.06 -0.04 7.13 7.14 1du2A17 TRP 51 HH2 0.08 0.02 -0.09 -0.04 7.19 7.16 1du2A17 PHE 52 H 0.35 0.23 -0.47 -0.55 8.34 7.90 1du2A17 PHE 52 HA 0.07 0.16 0.90 -0.75 4.62 5.00 1du2A17 PHE 52 HB2 0.06 0.01 0.08 -0.04 3.15 3.26 1du2A17 PHE 52 HB3 0.04 0.07 0.01 -0.04 3.06 3.15 1du2A17 PHE 52 HD2 0.04 0.01 -0.04 -0.04 7.28 7.26 1du2A17 PHE 52 HE2 0.02 -0.02 0.00 -0.04 7.38 7.35 1du2A17 PHE 52 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 1du2A17 ARG 53 H 0.20 0.12 -0.26 -0.55 8.46 7.97 1du2A17 ARG 53 HA 0.01 0.16 0.86 -0.75 4.34 4.62 1du2A17 ARG 53 HB2 0.13 0.09 0.19 -0.04 1.90 2.26 1du2A17 ARG 53 HB3 0.09 0.01 0.13 -0.04 1.80 1.99 1du2A17 ARG 53 HG2 0.05 -0.05 0.06 -0.04 1.67 1.69 1du2A17 ARG 53 HG3 0.03 -0.04 0.13 -0.04 1.67 1.76 1du2A17 ARG 53 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 1du2A17 ARG 53 HD3 0.10 0.03 0.02 -0.04 3.22 3.32 1du2A17 GLU 54 H 0.07 0.16 -0.41 -0.55 8.60 7.87 1du2A17 GLU 54 HA 0.02 -0.10 0.37 -0.75 4.29 3.82 1du2A17 GLU 54 HB2 -0.13 -0.10 0.09 -0.04 2.09 1.91 1du2A17 GLU 54 HB3 -0.05 0.01 0.01 -0.04 1.99 1.91 1du2A17 GLU 54 HG2 -0.10 -0.13 -0.12 -0.04 2.34 1.95 1du2A17 GLU 54 HG3 -0.06 -0.05 -0.27 -0.04 2.34 1.92 1du2A17 ARG 55 H -0.03 -0.00 -0.72 -0.55 8.46 7.15 1du2A17 ARG 55 HA -0.04 -0.02 0.22 -0.75 4.34 3.75 1du2A17 ARG 55 HB2 -0.01 0.18 0.01 -0.04 1.90 2.04 1du2A17 ARG 55 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 1du2A17 ARG 55 HG2 -0.02 0.01 0.09 -0.04 1.67 1.70 1du2A17 ARG 55 HG3 -0.02 0.03 0.05 -0.04 1.67 1.69 1du2A17 ARG 55 HD2 0.01 0.05 0.01 -0.04 3.22 3.24 1du2A17 ARG 55 HD3 -0.00 0.02 0.04 -0.04 3.22 3.23 1du2A17 LEU 56 H -0.00 0.14 0.09 -0.55 8.37 8.05 1du2A17 LEU 56 HA -0.01 0.18 0.87 -0.75 4.35 4.64 1du2A17 LEU 56 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.59 1du2A17 LEU 56 HB3 0.00 0.05 0.19 -0.04 1.64 1.84 1du2A17 LEU 56 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 1du2A17 LEU 56 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.86 1du2A17 LEU 56 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1du2A17 ILE 57 H 0.01 0.60 -0.27 -0.55 8.25 8.04 1du2A17 ILE 57 HA 0.05 0.04 0.33 -0.75 4.18 3.84 1du2A17 ILE 57 HB 0.04 0.06 0.02 -0.04 1.89 1.97 1du2A17 ILE 57 HG12 0.07 -0.07 -0.46 -0.04 1.49 1.00 1du2A17 ILE 57 HG13 0.06 0.08 -0.28 -0.04 1.21 1.03 1du2A17 ILE 57 HG23 0.02 0.01 0.05 -0.04 0.93 0.97 1du2A17 ILE 57 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 1du2A17 ALA 58 H 0.03 0.11 -0.12 -0.55 8.40 7.87 1du2A17 ALA 58 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 1du2A17 ALA 58 HB3 -0.02 0.06 -0.02 -0.04 1.41 1.39 1du2A17 HIS 59 H 0.26 0.59 -0.62 -0.55 8.41 8.10 1du2A17 HIS 59 HA 0.01 0.04 0.49 -0.75 4.63 4.41 1du2A17 HIS 59 HB2 0.00 -0.03 0.06 -0.04 3.26 3.25 1du2A17 HIS 59 HB3 0.00 0.12 -0.17 -0.04 3.20 3.11 1du2A17 HIS 59 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.86 1du2A17 HIS 59 HE1 0.00 0.00 0.04 -0.04 7.75 7.74 1du2A17 ARG 60 H 0.03 0.32 0.18 -0.55 8.46 8.43 1du2A17 ARG 60 HA -0.14 0.11 0.36 -0.75 4.34 3.92 1du2A17 ARG 60 HB2 0.01 0.08 -0.46 -0.04 1.90 1.49 1du2A17 ARG 60 HB3 0.02 -0.06 -0.16 -0.04 1.80 1.55 1du2A17 ARG 60 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1du2A17 ARG 60 HG3 -0.05 -0.06 0.20 -0.04 1.67 1.73 1du2A17 ARG 60 HD2 -0.08 0.26 0.24 -0.04 3.22 3.60 1du2A17 ARG 60 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 1du2A17 LEU 61 H -0.03 0.36 0.18 -0.55 8.37 8.33 1du2A17 LEU 61 HA 0.00 -0.01 0.43 -0.75 4.35 4.02 1du2A17 LEU 61 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.62 1du2A17 LEU 61 HB3 -0.02 0.18 -0.24 -0.04 1.64 1.52 1du2A17 LEU 61 HG -0.03 -0.01 -0.10 -0.04 1.64 1.46 1du2A17 LEU 61 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.71 1du2A17 LEU 61 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.70 1du2A17 ALA 62 H -0.00 0.03 0.04 -0.55 8.40 7.92 1du2A17 ALA 62 HA 0.01 0.19 0.60 -0.75 4.34 4.38 1du2A17 ALA 62 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.29 1du2A17 SER 63 H 0.02 0.01 0.07 -0.55 8.46 8.02 1du2A17 SER 63 HA -0.12 -0.15 0.38 -0.75 4.49 3.85 1du2A17 SER 63 HB2 -0.10 -0.06 -0.04 -0.04 3.95 3.71 1du2A17 SER 63 HB3 -0.03 0.31 -0.11 -0.04 3.93 4.06 1du2A17 VAL 64 H 0.23 -0.08 0.00 -0.55 8.24 7.84 1du2A17 VAL 64 HA 0.07 0.34 0.73 -0.75 4.13 4.51 1du2A17 VAL 64 HB 0.27 -0.30 0.31 -0.04 2.12 2.35 1du2A17 VAL 64 HG13 0.02 0.06 0.08 -0.04 0.97 1.08 1du2A17 VAL 64 HG23 0.12 0.04 -0.05 -0.04 0.95 1.03 1du2A17 ASN 65 H 0.13 -0.14 0.22 -0.55 8.53 8.20 1du2A17 ASN 65 HA 0.03 0.11 0.40 -0.75 4.76 4.55 1du2A17 ASN 65 HB2 0.07 -0.13 0.43 -0.04 2.88 3.21 1du2A17 ASN 65 HB3 0.08 -0.05 0.06 -0.04 2.79 2.84 1du2A17 ASN 65 HD21 0.00 -0.16 0.15 -0.04 7.03 6.98 1du2A17 ASN 65 HD22 0.01 0.01 0.07 -0.04 7.74 7.78 1du2A17 LEU 66 H 0.08 -0.06 -0.26 -0.55 8.37 7.58 1du2A17 LEU 66 HA -0.02 0.11 0.34 -0.75 4.35 4.02 1du2A17 LEU 66 HB2 0.01 0.23 -0.18 -0.04 1.64 1.66 1du2A17 LEU 66 HB3 0.01 -0.08 0.01 -0.04 1.64 1.54 1du2A17 LEU 66 HG -0.01 0.19 -0.07 -0.04 1.64 1.71 1du2A17 LEU 66 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.96 1du2A17 LEU 66 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1du2A17 SER 67 H -0.14 0.09 0.00 -0.55 8.46 7.87 1du2A17 SER 67 HA -0.27 0.04 0.51 -0.75 4.49 4.03 1du2A17 SER 67 HB2 -0.28 0.10 0.01 -0.04 3.95 3.74 1du2A17 SER 67 HB3 -0.53 -0.02 0.12 -0.04 3.93 3.46 1du2A17 ARG 68 H -0.12 -0.00 0.09 -0.55 8.46 7.87 1du2A17 ARG 68 HA 0.02 -0.06 0.41 -0.75 4.34 3.97 1du2A17 ARG 68 HB2 -0.03 -0.12 -0.17 -0.04 1.90 1.55 1du2A17 ARG 68 HB3 0.00 0.21 0.07 -0.04 1.80 2.04 1du2A17 ARG 68 HG2 0.12 0.11 -0.09 -0.04 1.67 1.76 1du2A17 ARG 68 HG3 0.17 -0.05 0.07 -0.04 1.67 1.82 1du2A17 ARG 68 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.08 1du2A17 ARG 68 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1du2A17 LEU 69 H 0.06 0.03 0.11 -0.55 8.37 8.03 1du2A17 LEU 69 HA -0.01 0.18 0.57 -0.75 4.35 4.34 1du2A17 LEU 69 HB2 -0.10 0.08 0.10 -0.04 1.64 1.67 1du2A17 LEU 69 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.56 1du2A17 LEU 69 HG -0.18 -0.09 0.01 -0.04 1.64 1.34 1du2A17 LEU 69 HD13 -0.57 0.03 -0.30 -0.04 0.93 0.06 1du2A17 LEU 69 HD23 -0.10 -0.01 0.02 -0.04 0.89 0.75 1du2A17 PRO 70 HA 0.11 0.08 0.54 -0.51 4.44 4.66 1du2A17 PRO 70 HB2 0.01 0.03 -0.06 -0.04 2.28 2.21 1du2A17 PRO 70 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1du2A17 PRO 70 HG2 -0.03 0.00 0.08 -0.04 2.03 2.04 1du2A17 PRO 70 HG3 -0.01 0.05 0.07 -0.04 2.03 2.11 1du2A17 PRO 70 HD2 -0.06 0.05 0.20 -0.04 3.68 3.82 1du2A17 PRO 70 HD3 -0.02 0.18 0.22 -0.04 3.65 3.99 1du2A17 TYR 71 H 0.26 0.17 0.18 -0.55 8.29 8.35 1du2A17 TYR 71 HA -0.00 0.15 0.88 -0.75 4.56 4.83 1du2A17 TYR 71 HB2 -0.00 -0.01 0.11 -0.04 3.06 3.12 1du2A17 TYR 71 HB3 -0.00 0.01 -0.10 -0.04 2.98 2.85 1du2A17 TYR 71 HD2 -0.00 0.04 -0.01 -0.04 7.15 7.14 1du2A17 TYR 71 HE2 -0.00 -0.03 -0.01 -0.04 6.85 6.77 1du2A17 GLU 72 H 0.04 0.15 0.09 -0.55 8.60 8.34 1du2A17 GLU 72 HA 0.04 0.23 0.76 -0.75 4.29 4.57 1du2A17 GLU 72 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1du2A17 GLU 72 HB3 0.02 0.00 -0.06 -0.04 1.99 1.91 1du2A17 GLU 72 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 1du2A17 GLU 72 HG3 0.02 0.07 -0.03 -0.04 2.34 2.36 1du2A17 PRO 73 HA 0.04 -0.01 0.54 -0.51 4.44 4.50 1du2A17 PRO 73 HB2 0.02 0.10 0.04 -0.04 2.28 2.40 1du2A17 PRO 73 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 1du2A17 PRO 73 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1du2A17 PRO 73 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1du2A17 PRO 73 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 1du2A17 PRO 73 HD3 0.05 0.45 0.37 -0.04 3.65 4.48 1du2A17 LYS 74 H 0.03 0.07 0.19 -0.55 8.42 8.15 1du2A17 LYS 74 HA 0.02 0.03 0.28 -0.75 4.32 3.89 1du2A17 LYS 74 HB2 0.02 -0.02 0.15 -0.04 1.87 1.97 1du2A17 LYS 74 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 1du2A17 LYS 74 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 1du2A17 LYS 74 HG3 0.02 -0.00 0.06 -0.04 1.46 1.49 1du2A17 LYS 74 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1du2A17 LYS 74 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.60 1du2A17 LYS 74 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1du2A17 LYS 74 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1du2A17 LEU 75 H 0.01 0.13 -0.03 -0.55 8.37 7.93 1du2A17 LEU 75 HA 0.01 -0.04 0.37 -0.75 4.35 3.94 1du2A17 LEU 75 HB2 0.01 0.37 -0.41 -0.04 1.64 1.58 1du2A17 LEU 75 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 1du2A17 LEU 75 HG 0.01 -0.09 0.11 -0.04 1.64 1.62 1du2A17 LEU 75 HD13 0.01 0.03 0.06 -0.04 0.93 0.98 1du2A17 LEU 75 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1du2A17 LYS 76 H 0.01 0.12 0.03 -0.55 8.42 8.02 1du2A17 LYS 76 HA 0.00 0.04 0.20 -0.75 4.32 3.82 1du2A17 LYS 76 HB2 0.00 0.06 -0.32 -0.04 1.87 1.57 1du2A17 LYS 76 HB3 0.00 0.04 0.07 -0.04 1.79 1.87 1du2A17 LYS 76 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 1du2A17 LYS 76 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1du2A17 LYS 76 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1du2A17 LYS 76 HD3 0.00 0.03 -0.08 -0.04 1.68 1.60 1du2A17 LYS 76 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.95 1du2A17 LYS 76 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94