============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 5 0.840 3.366 15.253 -0.383 -99.200 -91.000 TYR 7 0.840 7.182 13.451 10.024 -99.200 -91.000 HIS 9 0.900 5.330 10.428 -0.403 -99.200 -91.000 PHE 10 1.000 10.312 8.147 6.665 -99.200 -91.000 HIS 14 0.900 9.576 3.904 3.233 -99.200 -91.000 TYR 15 0.840 5.067 4.745 12.585 -99.200 -91.000 TYR 26 0.840 2.349 -5.736 7.754 -99.200 -91.000 PHE 28 1.000 -2.772 -8.862 -2.243 -99.200 -91.000 PHE 46 1.000 4.773 -0.926 4.686 -99.200 -91.000 HIS 48 0.900 6.400 -2.882 11.562 -99.200 -91.000 TYR 66 0.840 25.803 5.233 6.205 -99.200 -91.000 PHE 77 1.000 14.087 2.944 14.735 -99.200 -91.000 HIS 84 0.900 6.007 -7.508 -7.926 -99.200 -91.000 TYR 95 0.840 4.700 -6.184 -2.872 -99.200 -91.000 HIS 115 0.900 15.437 8.366 0.125 -99.200 -91.000 PHE 116 1.000 13.972 2.396 5.195 -99.200 -91.000 PHE 120 1.000 22.754 0.413 6.414 -99.200 -91.000 HIS 125 0.900 21.359 -11.030 16.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agiA1 ALA 1 HA 0.02 -0.04 0.12 -0.75 4.34 3.68 1agiA1 ALA 1 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 1agiA1 GLN 2 H 0.03 0.10 0.07 -0.55 8.47 8.12 1agiA1 GLN 2 HA 0.02 0.08 0.65 -0.75 4.36 4.36 1agiA1 GLN 2 HB2 0.02 0.01 0.09 -0.04 2.15 2.22 1agiA1 GLN 2 HB3 0.02 -0.02 0.10 -0.04 2.02 2.09 1agiA1 GLN 2 HG2 0.02 0.06 -0.15 -0.04 2.40 2.29 1agiA1 GLN 2 HG3 0.02 -0.04 0.05 -0.04 2.39 2.38 1agiA1 GLN 2 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1agiA1 GLN 2 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 1agiA1 ASP 3 H 0.03 0.15 0.12 -0.55 8.40 8.16 1agiA1 ASP 3 HA 0.08 -0.04 0.40 -0.75 4.63 4.31 1agiA1 ASP 3 HB2 0.03 0.07 0.20 -0.04 2.71 2.97 1agiA1 ASP 3 HB3 0.06 0.02 0.17 -0.04 2.70 2.90 1agiA1 ASP 4 H 0.12 0.16 0.29 -0.55 8.40 8.42 1agiA1 ASP 4 HA 0.12 0.19 0.71 -0.75 4.63 4.89 1agiA1 ASP 4 HB2 0.09 0.18 0.11 -0.04 2.71 3.05 1agiA1 ASP 4 HB3 0.12 -0.02 0.05 -0.04 2.70 2.81 1agiA1 TYR 5 H 0.21 0.02 0.11 -0.55 8.29 8.08 1agiA1 TYR 5 HA 0.07 0.08 0.27 -0.75 4.56 4.23 1agiA1 TYR 5 HB2 0.03 0.05 0.12 -0.04 3.06 3.22 1agiA1 TYR 5 HB3 0.03 -0.02 0.11 -0.04 2.98 3.05 1agiA1 TYR 5 HD2 0.01 -0.02 -0.07 -0.04 7.15 7.03 1agiA1 TYR 5 HE2 -0.12 0.04 -0.03 -0.04 6.85 6.70 1agiA1 ARG 6 H 0.21 0.12 -0.15 -0.55 8.46 8.09 1agiA1 ARG 6 HA 0.02 0.09 0.39 -0.75 4.34 4.09 1agiA1 ARG 6 HB2 0.13 0.00 0.01 -0.04 1.90 2.00 1agiA1 ARG 6 HB3 0.13 0.09 0.04 -0.04 1.80 2.02 1agiA1 ARG 6 HG2 0.21 0.03 0.03 -0.04 1.67 1.90 1agiA1 ARG 6 HG3 0.19 -0.07 0.02 -0.04 1.67 1.78 1agiA1 ARG 6 HD2 0.10 -0.00 -0.01 -0.04 3.22 3.26 1agiA1 ARG 6 HD3 0.08 -0.00 -0.03 -0.04 3.22 3.23 1agiA1 TYR 7 H 0.20 0.17 -0.30 -0.55 8.29 7.80 1agiA1 TYR 7 HA 0.04 0.30 0.45 -0.75 4.56 4.61 1agiA1 TYR 7 HB2 -0.00 -0.01 0.04 -0.04 3.06 3.04 1agiA1 TYR 7 HB3 0.03 0.12 0.17 -0.04 2.98 3.26 1agiA1 TYR 7 HD2 -0.02 0.16 0.05 -0.04 7.15 7.31 1agiA1 TYR 7 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 1agiA1 ILE 8 H 0.03 0.47 0.01 -0.55 8.25 8.21 1agiA1 ILE 8 HA -0.27 0.01 0.38 -0.75 4.18 3.55 1agiA1 ILE 8 HB -0.05 0.05 0.08 -0.04 1.89 1.92 1agiA1 ILE 8 HG12 0.07 0.14 -0.02 -0.04 1.49 1.64 1agiA1 ILE 8 HG13 0.04 -0.03 -0.04 -0.04 1.21 1.14 1agiA1 ILE 8 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.80 1agiA1 ILE 8 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.75 1agiA1 HIS 9 H -0.13 0.65 -0.20 -0.55 8.41 8.19 1agiA1 HIS 9 HA -0.23 0.02 0.40 -0.75 4.63 4.06 1agiA1 HIS 9 HB2 -0.98 -0.04 0.06 -0.04 3.26 2.27 1agiA1 HIS 9 HB3 -0.29 0.10 0.16 -0.04 3.20 3.13 1agiA1 HIS 9 HD2 -0.16 -0.02 0.04 -0.04 6.97 6.79 1agiA1 HIS 9 HE1 0.03 -0.00 0.00 -0.04 7.75 7.74 1agiA1 PHE 10 H 0.13 0.47 -0.16 -0.55 8.34 8.23 1agiA1 PHE 10 HA -0.03 0.01 0.38 -0.75 4.62 4.22 1agiA1 PHE 10 HB2 0.07 0.03 0.04 -0.04 3.15 3.24 1agiA1 PHE 10 HB3 -0.01 0.21 0.22 -0.04 3.06 3.44 1agiA1 PHE 10 HD2 0.01 0.01 -0.32 -0.04 7.28 6.94 1agiA1 PHE 10 HE2 -0.03 -0.05 -0.29 -0.04 7.38 6.98 1agiA1 PHE 10 HZ 0.00 -0.01 -0.16 -0.04 7.32 7.11 1agiA1 LEU 11 H -0.09 0.50 -0.16 -0.55 8.37 8.08 1agiA1 LEU 11 HA -0.15 -0.02 0.41 -0.75 4.35 3.84 1agiA1 LEU 11 HB2 -0.19 0.12 0.16 -0.04 1.64 1.70 1agiA1 LEU 11 HB3 -0.05 -0.06 0.04 -0.04 1.64 1.53 1agiA1 LEU 11 HG -0.50 0.20 0.03 -0.04 1.64 1.33 1agiA1 LEU 11 HD13 -0.43 -0.04 -0.03 -0.04 0.93 0.39 1agiA1 LEU 11 HD23 -0.16 -0.03 -0.05 -0.04 0.89 0.62 1agiA1 THR 12 H -0.17 0.48 -0.15 -0.55 8.28 7.90 1agiA1 THR 12 HA -0.08 -0.00 0.40 -0.75 4.39 3.95 1agiA1 THR 12 HB -0.21 0.11 0.18 -0.04 4.32 4.36 1agiA1 THR 12 HG23 -0.09 -0.00 -0.04 -0.04 1.22 1.05 1agiA1 GLN 13 H -0.37 0.42 -0.15 -0.55 8.47 7.82 1agiA1 GLN 13 HA -0.33 0.17 0.73 -0.75 4.36 4.17 1agiA1 GLN 13 HB2 -0.61 0.02 0.09 -0.04 2.15 1.61 1agiA1 GLN 13 HB3 -0.74 -0.08 0.08 -0.04 2.02 1.25 1agiA1 GLN 13 HG2 -0.35 0.08 -0.03 -0.04 2.40 2.07 1agiA1 GLN 13 HG3 -0.69 0.14 0.08 -0.04 2.39 1.88 1agiA1 GLN 13 HE21 0.06 -0.07 0.02 -0.04 6.97 6.94 1agiA1 GLN 13 HE22 -0.08 0.06 0.01 -0.04 7.69 7.64 1agiA1 HIS 14 H -0.39 0.35 -0.16 -0.55 8.41 7.66 1agiA1 HIS 14 HA -0.56 0.27 1.06 -0.75 4.63 4.65 1agiA1 HIS 14 HB2 -1.19 0.09 0.03 -0.04 3.26 2.16 1agiA1 HIS 14 HB3 -0.75 -0.12 0.19 -0.04 3.20 2.48 1agiA1 HIS 14 HD2 -0.43 0.02 -0.03 -0.04 6.97 6.49 1agiA1 HIS 14 HE1 -0.26 -0.11 0.08 -0.04 7.75 7.42 1agiA1 TYR 15 H 0.00 0.58 0.08 -0.55 8.29 8.40 1agiA1 TYR 15 HA -0.04 0.25 1.26 -0.75 4.56 5.27 1agiA1 TYR 15 HB2 -0.11 -0.03 -0.12 -0.04 3.06 2.75 1agiA1 TYR 15 HB3 -0.09 0.09 0.17 -0.04 2.98 3.12 1agiA1 TYR 15 HD2 -0.00 0.08 -0.13 -0.04 7.15 7.06 1agiA1 TYR 15 HE2 0.07 -0.01 -0.28 -0.04 6.85 6.59 1agiA1 ASP 16 H -0.31 0.75 0.12 -0.55 8.40 8.42 1agiA1 ASP 16 HA -0.32 0.07 0.64 -0.75 4.63 4.26 1agiA1 ASP 16 HB2 -0.16 0.11 -0.22 -0.04 2.71 2.40 1agiA1 ASP 16 HB3 0.17 -0.01 -0.03 -0.04 2.70 2.80 1agiA1 ALA 17 H -0.55 0.14 0.03 -0.55 8.40 7.48 1agiA1 ALA 17 HA -0.23 0.07 0.48 -0.75 4.34 3.90 1agiA1 ALA 17 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.47 1agiA1 LYS 18 H -0.10 0.10 -0.07 -0.55 8.42 7.80 1agiA1 LYS 18 HA -0.10 0.25 0.97 -0.75 4.32 4.69 1agiA1 LYS 18 HB2 -0.05 -0.06 0.14 -0.04 1.87 1.86 1agiA1 LYS 18 HB3 -0.06 0.04 0.07 -0.04 1.79 1.80 1agiA1 LYS 18 HG2 -0.03 0.07 0.01 -0.04 1.46 1.47 1agiA1 LYS 18 HG3 -0.01 -0.06 -0.15 -0.04 1.46 1.20 1agiA1 LYS 18 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 1agiA1 LYS 18 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1agiA1 LYS 18 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1agiA1 LYS 18 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 1agiA1 PRO 19 HA -0.14 0.05 0.55 -0.51 4.44 4.39 1agiA1 PRO 19 HB2 -0.77 -0.15 -0.07 -0.04 2.28 1.24 1agiA1 PRO 19 HB3 -0.49 0.09 -0.04 -0.04 2.02 1.54 1agiA1 PRO 19 HG2 -0.53 0.02 -0.07 -0.04 2.03 1.41 1agiA1 PRO 19 HG3 -1.72 0.09 -0.07 -0.04 2.03 0.28 1agiA1 PRO 19 HD2 -0.28 0.12 0.21 -0.04 3.68 3.69 1agiA1 PRO 19 HD3 -0.38 0.36 -0.26 -0.04 3.65 3.33 1agiA1 LYS 20 H -0.13 -0.03 0.16 -0.55 8.42 7.86 1agiA1 LYS 20 HA -0.13 0.38 1.14 -0.75 4.32 4.96 1agiA1 LYS 20 HB2 -0.06 0.00 -0.00 -0.04 1.87 1.77 1agiA1 LYS 20 HB3 -0.05 -0.02 -0.02 -0.04 1.79 1.66 1agiA1 LYS 20 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 1agiA1 LYS 20 HG3 -0.06 0.01 0.07 -0.04 1.46 1.44 1agiA1 LYS 20 HD2 -0.09 0.20 -0.29 -0.04 1.69 1.47 1agiA1 LYS 20 HD3 -0.05 -0.01 -0.11 -0.04 1.68 1.46 1agiA1 LYS 20 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1agiA1 LYS 20 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1agiA1 GLY 21 H -0.15 -0.08 0.14 -0.55 8.43 7.80 1agiA1 GLY 21 HA2 -0.07 0.29 0.75 -0.51 4.01 4.47 1agiA1 GLY 21 HA3 -0.03 -0.08 0.31 -0.51 4.01 3.69 1agiA1 ARG 22 H -0.64 0.00 0.05 -0.55 8.46 7.33 1agiA1 ARG 22 HA -0.59 0.04 0.22 -0.75 4.34 3.25 1agiA1 ARG 22 HB2 -0.16 0.18 -0.22 -0.04 1.90 1.66 1agiA1 ARG 22 HB3 -0.11 0.02 0.12 -0.04 1.80 1.78 1agiA1 ARG 22 HG2 -0.49 0.03 -0.10 -0.04 1.67 1.06 1agiA1 ARG 22 HG3 -0.48 -0.12 -0.36 -0.04 1.67 0.66 1agiA1 ARG 22 HD2 -0.30 0.05 -0.16 -0.04 3.22 2.76 1agiA1 ARG 22 HD3 -0.14 0.03 -0.17 -0.04 3.22 2.90 1agiA1 ASN 23 H 0.06 -0.16 -0.39 -0.55 8.53 7.49 1agiA1 ASN 23 HA 0.06 0.33 0.79 -0.75 4.76 5.18 1agiA1 ASN 23 HB2 0.04 -0.11 0.20 -0.04 2.88 2.97 1agiA1 ASN 23 HB3 0.02 0.24 -0.03 -0.04 2.79 2.98 1agiA1 ASN 23 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 1agiA1 ASN 23 HD22 0.01 0.13 0.02 -0.04 7.74 7.87 1agiA1 ASP 24 H 0.07 0.23 0.19 -0.55 8.40 8.34 1agiA1 ASP 24 HA 0.14 0.14 0.38 -0.75 4.63 4.53 1agiA1 ASP 24 HB2 0.05 -0.07 0.19 -0.04 2.71 2.84 1agiA1 ASP 24 HB3 0.07 0.13 0.13 -0.04 2.70 2.99 1agiA1 GLU 25 H 0.08 0.09 -0.10 -0.55 8.60 8.11 1agiA1 GLU 25 HA 0.10 0.14 0.43 -0.75 4.29 4.20 1agiA1 GLU 25 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1agiA1 GLU 25 HB3 0.07 -0.04 -0.01 -0.04 1.99 1.98 1agiA1 GLU 25 HG2 0.10 -0.02 0.02 -0.04 2.34 2.40 1agiA1 GLU 25 HG3 0.02 0.05 0.04 -0.04 2.34 2.40 1agiA1 TYR 26 H 0.19 -0.01 -0.36 -0.55 8.29 7.55 1agiA1 TYR 26 HA -0.02 0.05 0.35 -0.75 4.56 4.19 1agiA1 TYR 26 HB2 -0.03 -0.18 0.11 -0.04 3.06 2.91 1agiA1 TYR 26 HB3 -0.00 0.26 0.06 -0.04 2.98 3.26 1agiA1 TYR 26 HD2 -0.05 0.03 -0.09 -0.04 7.15 7.00 1agiA1 TYR 26 HE2 -0.10 0.08 -0.07 -0.04 6.85 6.72 1agiA1 CYS 27 H 0.17 0.40 -0.28 -0.55 8.50 8.24 1agiA1 CYS 27 HA -0.17 0.06 0.30 -0.75 4.58 4.01 1agiA1 CYS 27 HB2 0.19 0.09 -0.01 -0.04 2.97 3.20 1agiA1 CYS 27 HB3 0.04 0.03 -0.16 -0.04 2.97 2.85 1agiA1 PHE 28 H 0.25 0.47 -0.11 -0.55 8.34 8.39 1agiA1 PHE 28 HA 0.16 0.12 0.34 -0.75 4.62 4.49 1agiA1 PHE 28 HB2 0.10 -0.02 0.18 -0.04 3.15 3.37 1agiA1 PHE 28 HB3 0.03 0.03 0.21 -0.04 3.06 3.29 1agiA1 PHE 28 HD2 0.06 0.09 -0.01 -0.04 7.28 7.38 1agiA1 PHE 28 HE2 0.03 -0.05 -0.11 -0.04 7.38 7.20 1agiA1 PHE 28 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1agiA1 ASN 29 H 0.06 0.50 -0.14 -0.55 8.53 8.40 1agiA1 ASN 29 HA -0.15 0.04 0.42 -0.75 4.76 4.31 1agiA1 ASN 29 HB2 -0.12 0.04 0.12 -0.04 2.88 2.88 1agiA1 ASN 29 HB3 -0.09 -0.03 0.02 -0.04 2.79 2.65 1agiA1 ASN 29 HD21 0.08 -0.05 -0.04 -0.04 7.03 6.98 1agiA1 ASN 29 HD22 0.03 -0.06 -0.06 -0.04 7.74 7.60 1agiA1 MET 30 H -0.37 0.59 -0.06 -0.55 8.47 8.09 1agiA1 MET 30 HA -0.36 -0.01 0.41 -0.75 4.52 3.81 1agiA1 MET 30 HB2 -0.77 0.08 0.09 -0.04 2.15 1.51 1agiA1 MET 30 HB3 -1.05 0.05 -0.05 -0.04 2.03 0.94 1agiA1 MET 30 HG2 -0.93 -0.02 0.06 -0.04 2.63 1.71 1agiA1 MET 30 HG3 -1.77 -0.07 -0.06 -0.04 2.56 0.62 1agiA1 MET 30 HE3 -0.22 -0.03 -0.08 -0.04 2.10 1.72 1agiA1 MET 31 H -0.23 0.73 -0.14 -0.55 8.47 8.27 1agiA1 MET 31 HA -0.10 0.09 0.32 -0.75 4.52 4.08 1agiA1 MET 31 HB2 -0.21 0.09 0.00 -0.04 2.15 1.99 1agiA1 MET 31 HB3 -0.20 -0.03 -0.13 -0.04 2.03 1.64 1agiA1 MET 31 HG2 -0.43 0.10 -0.02 -0.04 2.63 2.24 1agiA1 MET 31 HG3 -1.69 -0.02 -0.17 -0.04 2.56 0.64 1agiA1 MET 31 HE3 -0.26 0.02 -0.10 -0.04 2.10 1.72 1agiA1 LYS 32 H -0.24 0.35 -0.33 -0.55 8.42 7.65 1agiA1 LYS 32 HA -0.14 -0.04 0.45 -0.75 4.32 3.83 1agiA1 LYS 32 HB2 -0.40 0.07 0.15 -0.04 1.87 1.65 1agiA1 LYS 32 HB3 -0.24 0.12 0.23 -0.04 1.79 1.85 1agiA1 LYS 32 HG2 -0.13 0.01 -0.09 -0.04 1.46 1.21 1agiA1 LYS 32 HG3 -0.14 -0.05 0.05 -0.04 1.46 1.29 1agiA1 LYS 32 HD2 -0.30 -0.02 0.02 -0.04 1.69 1.34 1agiA1 LYS 32 HD3 -0.20 -0.01 0.01 -0.04 1.68 1.43 1agiA1 LYS 32 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1agiA1 LYS 32 HE3 -0.07 -0.00 -0.01 -0.04 2.99 2.87 1agiA1 ASN 33 H -0.17 0.63 0.04 -0.55 8.53 8.49 1agiA1 ASN 33 HA -0.09 -0.02 0.30 -0.75 4.76 4.19 1agiA1 ASN 33 HB2 -0.17 0.05 0.15 -0.04 2.88 2.86 1agiA1 ASN 33 HB3 -0.11 -0.02 -0.01 -0.04 2.79 2.60 1agiA1 ASN 33 HD21 -0.10 -0.09 -0.04 -0.04 7.03 6.76 1agiA1 ASN 33 HD22 -0.16 -0.01 -0.06 -0.04 7.74 7.47 1agiA1 ARG 34 H -0.11 0.54 -0.22 -0.55 8.46 8.12 1agiA1 ARG 34 HA -0.07 0.07 0.60 -0.75 4.34 4.19 1agiA1 ARG 34 HB2 -0.02 0.00 0.05 -0.04 1.90 1.89 1agiA1 ARG 34 HB3 -0.07 0.06 0.12 -0.04 1.80 1.87 1agiA1 ARG 34 HG2 -0.13 -0.00 0.08 -0.04 1.67 1.58 1agiA1 ARG 34 HG3 0.10 0.02 0.04 -0.04 1.67 1.78 1agiA1 ARG 34 HD2 -0.06 0.20 0.14 -0.04 3.22 3.45 1agiA1 ARG 34 HD3 -0.08 -0.08 -0.16 -0.04 3.22 2.86 1agiA1 ARG 35 H -0.07 0.35 -0.64 -0.55 8.46 7.54 1agiA1 ARG 35 HA -0.05 -0.02 0.35 -0.75 4.34 3.86 1agiA1 ARG 35 HB2 -0.02 0.16 0.01 -0.04 1.90 2.01 1agiA1 ARG 35 HB3 -0.01 -0.09 0.19 -0.04 1.80 1.84 1agiA1 ARG 35 HG2 -0.03 0.12 -0.18 -0.04 1.67 1.54 1agiA1 ARG 35 HG3 -0.01 -0.08 -0.02 -0.04 1.67 1.52 1agiA1 ARG 35 HD2 -0.03 -0.10 0.05 -0.04 3.22 3.10 1agiA1 ARG 35 HD3 -0.05 0.27 0.10 -0.04 3.22 3.50 1agiA1 LEU 36 H -0.07 0.64 0.02 -0.55 8.37 8.41 1agiA1 LEU 36 HA -0.04 0.20 0.81 -0.75 4.35 4.56 1agiA1 LEU 36 HB2 -0.11 -0.01 0.06 -0.04 1.64 1.54 1agiA1 LEU 36 HB3 -0.09 -0.08 0.16 -0.04 1.64 1.59 1agiA1 LEU 36 HG -0.12 0.13 -0.44 -0.04 1.64 1.17 1agiA1 LEU 36 HD13 -0.25 -0.01 -0.02 -0.04 0.93 0.60 1agiA1 LEU 36 HD23 -0.13 0.01 -0.02 -0.04 0.89 0.71 1agiA1 THR 37 H -0.03 0.09 -0.23 -0.55 8.28 7.55 1agiA1 THR 37 HA 0.01 0.20 0.85 -0.75 4.39 4.69 1agiA1 THR 37 HB -0.02 -0.07 0.05 -0.04 4.32 4.24 1agiA1 THR 37 HG23 -0.02 0.03 -0.32 -0.04 1.22 0.87 1agiA1 ARG 38 H -0.02 0.17 -0.24 -0.55 8.46 7.82 1agiA1 ARG 38 HA -0.01 0.16 0.92 -0.75 4.34 4.66 1agiA1 ARG 38 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.81 1agiA1 ARG 38 HB3 -0.00 0.01 0.09 -0.04 1.80 1.86 1agiA1 ARG 38 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.60 1agiA1 ARG 38 HG3 -0.01 0.11 0.04 -0.04 1.67 1.78 1agiA1 ARG 38 HD2 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1agiA1 ARG 38 HD3 -0.02 -0.06 -0.17 -0.04 3.22 2.94 1agiA1 PRO 39 HA -0.02 0.15 0.31 -0.51 4.44 4.37 1agiA1 PRO 39 HB2 -0.03 0.10 0.03 -0.04 2.28 2.34 1agiA1 PRO 39 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.98 1agiA1 PRO 39 HG2 -0.01 0.05 -0.14 -0.04 2.03 1.89 1agiA1 PRO 39 HG3 -0.00 -0.03 0.02 -0.04 2.03 1.98 1agiA1 PRO 39 HD2 0.00 0.10 0.31 -0.04 3.68 4.05 1agiA1 PRO 39 HD3 0.00 0.04 0.13 -0.04 3.65 3.77 1agiA1 CYS 40 H -0.08 0.47 0.02 -0.55 8.50 8.37 1agiA1 CYS 40 HA -0.04 -0.02 0.33 -0.75 4.58 4.09 1agiA1 CYS 40 HB2 -0.51 -0.00 -0.01 -0.04 2.97 2.40 1agiA1 CYS 40 HB3 -0.60 0.04 -0.11 -0.04 2.97 2.25 1agiA1 LYS 41 H 0.04 0.44 0.26 -0.55 8.42 8.61 1agiA1 LYS 41 HA 0.00 0.02 0.53 -0.75 4.32 4.11 1agiA1 LYS 41 HB2 -0.02 0.12 0.14 -0.04 1.87 2.08 1agiA1 LYS 41 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 1agiA1 LYS 41 HG2 0.02 -0.12 -0.08 -0.04 1.46 1.24 1agiA1 LYS 41 HG3 0.01 -0.05 0.09 -0.04 1.46 1.47 1agiA1 LYS 41 HD2 -0.05 0.02 0.04 -0.04 1.69 1.65 1agiA1 LYS 41 HD3 -0.11 0.00 -0.02 -0.04 1.68 1.51 1agiA1 LYS 41 HE2 0.00 0.19 0.13 -0.04 2.99 3.27 1agiA1 LYS 41 HE3 0.02 -0.07 0.06 -0.04 2.99 2.96 1agiA1 ASP 42 H 0.04 0.10 0.17 -0.55 8.40 8.16 1agiA1 ASP 42 HA 0.13 0.10 0.42 -0.75 4.63 4.53 1agiA1 ASP 42 HB2 0.06 0.04 0.13 -0.04 2.71 2.90 1agiA1 ASP 42 HB3 0.07 -0.03 0.13 -0.04 2.70 2.83 1agiA1 ARG 43 H 0.08 0.15 -0.08 -0.55 8.46 8.06 1agiA1 ARG 43 HA 0.13 0.39 0.91 -0.75 4.34 5.02 1agiA1 ARG 43 HB2 0.10 0.03 -0.30 -0.04 1.90 1.69 1agiA1 ARG 43 HB3 0.07 -0.07 -0.02 -0.04 1.80 1.74 1agiA1 ARG 43 HG2 0.06 -0.04 -0.23 -0.04 1.67 1.42 1agiA1 ARG 43 HG3 0.08 0.04 -0.03 -0.04 1.67 1.72 1agiA1 ARG 43 HD2 0.07 -0.02 -0.07 -0.04 3.22 3.16 1agiA1 ARG 43 HD3 0.07 -0.05 -0.08 -0.04 3.22 3.12 1agiA1 ASN 44 H -0.03 0.60 0.30 -0.55 8.53 8.85 1agiA1 ASN 44 HA -0.11 0.07 0.77 -0.75 4.76 4.73 1agiA1 ASN 44 HB2 -0.22 0.01 -0.24 -0.04 2.88 2.39 1agiA1 ASN 44 HB3 -0.38 -0.06 -0.01 -0.04 2.79 2.30 1agiA1 ASN 44 HD21 -1.29 0.73 0.05 -0.04 7.03 6.48 1agiA1 ASN 44 HD22 -1.47 -0.20 -0.25 -0.04 7.74 5.78 1agiA1 THR 45 H -0.23 0.18 0.15 -0.55 8.28 7.83 1agiA1 THR 45 HA -0.20 0.21 1.03 -0.75 4.39 4.68 1agiA1 THR 45 HB -0.87 -0.02 0.05 -0.04 4.32 3.44 1agiA1 THR 45 HG23 -0.22 -0.01 -0.31 -0.04 1.22 0.64 1agiA1 PHE 46 H -0.07 0.64 0.35 -0.55 8.34 8.70 1agiA1 PHE 46 HA -0.25 0.25 0.80 -0.75 4.62 4.67 1agiA1 PHE 46 HB2 -0.01 -0.09 0.11 -0.04 3.15 3.12 1agiA1 PHE 46 HB3 -0.09 0.00 -0.15 -0.04 3.06 2.77 1agiA1 PHE 46 HD2 -0.10 -0.03 -0.26 -0.04 7.28 6.85 1agiA1 PHE 46 HE2 -0.26 0.04 -0.19 -0.04 7.38 6.92 1agiA1 PHE 46 HZ -0.28 0.03 -0.26 -0.04 7.32 6.77 1agiA1 ILE 47 H -0.13 0.88 0.32 -0.55 8.25 8.78 1agiA1 ILE 47 HA -0.20 0.12 0.87 -0.75 4.18 4.21 1agiA1 ILE 47 HB 0.04 -0.04 0.07 -0.04 1.89 1.93 1agiA1 ILE 47 HG12 -0.20 -0.05 -0.12 -0.04 1.49 1.09 1agiA1 ILE 47 HG13 -0.37 0.12 -0.03 -0.04 1.21 0.89 1agiA1 ILE 47 HG23 -0.09 0.02 -0.04 -0.04 0.93 0.78 1agiA1 ILE 47 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.67 1agiA1 HIS 48 H 0.01 0.64 0.35 -0.55 8.41 8.86 1agiA1 HIS 48 HA -0.03 0.33 0.90 -0.75 4.63 5.07 1agiA1 HIS 48 HB2 0.06 -0.10 0.06 -0.04 3.26 3.24 1agiA1 HIS 48 HB3 -0.01 0.10 0.22 -0.04 3.20 3.46 1agiA1 HIS 48 HD2 -0.00 -0.06 -0.36 -0.04 6.97 6.50 1agiA1 HIS 48 HE1 0.08 -0.08 -0.17 -0.04 7.75 7.53 1agiA1 GLY 49 H 0.16 0.54 0.36 -0.55 8.43 8.95 1agiA1 GLY 49 HA2 0.15 0.02 0.39 -0.51 4.01 4.07 1agiA1 GLY 49 HA3 0.24 0.12 0.90 -0.51 4.01 4.76 1agiA1 ASN 50 H 0.21 0.20 0.17 -0.55 8.53 8.56 1agiA1 ASN 50 HA 0.17 0.07 0.57 -0.75 4.76 4.82 1agiA1 ASN 50 HB2 0.09 0.08 0.11 -0.04 2.88 3.13 1agiA1 ASN 50 HB3 0.12 0.02 0.18 -0.04 2.79 3.06 1agiA1 ASN 50 HD21 0.05 0.03 0.00 -0.04 7.03 7.07 1agiA1 ASN 50 HD22 0.06 0.06 0.01 -0.04 7.74 7.83 1agiA1 LYS 51 H 0.12 0.22 0.22 -0.55 8.42 8.43 1agiA1 LYS 51 HA -0.23 0.14 0.22 -0.75 4.32 3.70 1agiA1 LYS 51 HB2 -0.19 0.07 0.13 -0.04 1.87 1.84 1agiA1 LYS 51 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.81 1agiA1 LYS 51 HG2 -0.07 -0.04 -0.03 -0.04 1.46 1.28 1agiA1 LYS 51 HG3 -0.50 0.07 0.01 -0.04 1.46 1.00 1agiA1 LYS 51 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.60 1agiA1 LYS 51 HD3 0.06 0.04 -0.03 -0.04 1.68 1.70 1agiA1 LYS 51 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 1agiA1 LYS 51 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1agiA1 ASN 52 H 0.05 0.09 -0.13 -0.55 8.53 7.99 1agiA1 ASN 52 HA 0.03 0.11 0.42 -0.75 4.76 4.57 1agiA1 ASN 52 HB2 0.05 -0.02 0.03 -0.04 2.88 2.90 1agiA1 ASN 52 HB3 0.03 0.06 0.00 -0.04 2.79 2.84 1agiA1 ASN 52 HD21 0.04 0.05 0.02 -0.04 7.03 7.09 1agiA1 ASN 52 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 1agiA1 ASP 53 H 0.11 0.18 -0.31 -0.55 8.40 7.83 1agiA1 ASP 53 HA 0.10 0.08 0.45 -0.75 4.63 4.50 1agiA1 ASP 53 HB2 0.19 0.11 0.08 -0.04 2.71 3.05 1agiA1 ASP 53 HB3 0.13 0.05 0.03 -0.04 2.70 2.88 1agiA1 ILE 54 H 0.13 0.25 -0.37 -0.55 8.25 7.72 1agiA1 ILE 54 HA 0.01 0.11 0.50 -0.75 4.18 4.04 1agiA1 ILE 54 HB 0.01 0.10 0.12 -0.04 1.89 2.08 1agiA1 ILE 54 HG12 -0.40 0.01 -0.10 -0.04 1.49 0.96 1agiA1 ILE 54 HG13 0.20 0.07 -0.12 -0.04 1.21 1.31 1agiA1 ILE 54 HG23 0.07 0.00 -0.16 -0.04 0.93 0.80 1agiA1 ILE 54 HD13 0.00 -0.00 -0.23 -0.04 0.88 0.61 1agiA1 LYS 55 H 0.04 0.47 0.02 -0.55 8.42 8.39 1agiA1 LYS 55 HA -0.06 0.05 0.38 -0.75 4.32 3.93 1agiA1 LYS 55 HB2 -0.00 0.00 0.14 -0.04 1.87 1.97 1agiA1 LYS 55 HB3 -0.02 0.06 0.13 -0.04 1.79 1.92 1agiA1 LYS 55 HG2 -0.11 0.04 0.00 -0.04 1.46 1.35 1agiA1 LYS 55 HG3 -0.27 -0.01 0.13 -0.04 1.46 1.27 1agiA1 LYS 55 HD2 -0.18 -0.04 0.01 -0.04 1.69 1.44 1agiA1 LYS 55 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 1agiA1 LYS 55 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.81 1agiA1 LYS 55 HE3 -0.18 0.08 -0.03 -0.04 2.99 2.81 1agiA1 ALA 56 H 0.04 0.29 -0.51 -0.55 8.40 7.68 1agiA1 ALA 56 HA -0.01 0.00 0.31 -0.75 4.34 3.90 1agiA1 ALA 56 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1agiA1 ILE 57 H 0.02 0.54 -0.62 -0.55 8.25 7.64 1agiA1 ILE 57 HA 0.03 0.07 -0.05 -0.75 4.18 3.48 1agiA1 ILE 57 HB -0.04 0.08 -0.03 -0.04 1.89 1.85 1agiA1 ILE 57 HG12 0.14 0.04 0.08 -0.04 1.49 1.71 1agiA1 ILE 57 HG13 0.13 0.16 0.13 -0.04 1.21 1.58 1agiA1 ILE 57 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 1agiA1 ILE 57 HD13 -0.11 -0.03 0.00 -0.04 0.88 0.70 1agiA1 CYS 58 H -0.04 0.47 -0.38 -0.55 8.50 7.99 1agiA1 CYS 58 HA -0.05 0.04 0.26 -0.75 4.58 4.07 1agiA1 CYS 58 HB2 -0.08 0.30 -0.02 -0.04 2.97 3.13 1agiA1 CYS 58 HB3 -0.07 -0.21 -0.09 -0.04 2.97 2.56 1agiA1 GLU 59 H -0.02 0.37 -0.59 -0.55 8.60 7.81 1agiA1 GLU 59 HA -0.02 0.19 0.80 -0.75 4.29 4.51 1agiA1 GLU 59 HB2 -0.02 -0.15 0.14 -0.04 2.09 2.02 1agiA1 GLU 59 HB3 -0.03 0.07 -0.05 -0.04 1.99 1.94 1agiA1 GLU 59 HG2 -0.02 0.06 -0.00 -0.04 2.34 2.34 1agiA1 GLU 59 HG3 -0.01 -0.17 -0.02 -0.04 2.34 2.11 1agiA1 ASP 60 H -0.01 0.10 0.13 -0.55 8.40 8.07 1agiA1 ASP 60 HA -0.00 0.38 0.44 -0.75 4.63 4.68 1agiA1 ASP 60 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.72 1agiA1 ASP 60 HB3 -0.00 0.04 0.14 -0.04 2.70 2.84 1agiA1 ARG 61 H -0.00 0.01 -0.30 -0.55 8.46 7.61 1agiA1 ARG 61 HA 0.00 0.05 0.34 -0.75 4.34 3.98 1agiA1 ARG 61 HB2 0.00 -0.06 0.09 -0.04 1.90 1.88 1agiA1 ARG 61 HB3 0.01 0.03 -0.01 -0.04 1.80 1.79 1agiA1 ARG 61 HG2 0.00 0.04 0.06 -0.04 1.67 1.73 1agiA1 ARG 61 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1agiA1 ARG 61 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 1agiA1 ARG 61 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1agiA1 ASN 62 H 0.01 0.42 -0.13 -0.55 8.53 8.29 1agiA1 ASN 62 HA 0.02 0.17 0.88 -0.75 4.76 5.08 1agiA1 ASN 62 HB2 0.04 -0.07 -0.21 -0.04 2.88 2.60 1agiA1 ASN 62 HB3 0.07 0.03 -0.29 -0.04 2.79 2.57 1agiA1 ASN 62 HD21 0.09 -0.05 0.03 -0.04 7.03 7.05 1agiA1 ASN 62 HD22 0.24 0.43 0.09 -0.04 7.74 8.46 1agiA1 GLY 63 H 0.01 0.28 -0.02 -0.55 8.43 8.15 1agiA1 GLY 63 HA2 0.00 0.20 0.94 -0.51 4.01 4.64 1agiA1 GLY 63 HA3 -0.01 0.33 0.34 -0.51 4.01 4.16 1agiA1 GLN 64 H -0.01 0.49 0.31 -0.55 8.47 8.71 1agiA1 GLN 64 HA 0.00 0.13 0.70 -0.75 4.36 4.43 1agiA1 GLN 64 HB2 0.01 -0.03 0.01 -0.04 2.15 2.11 1agiA1 GLN 64 HB3 0.02 0.01 0.09 -0.04 2.02 2.11 1agiA1 GLN 64 HG2 0.01 0.07 -0.06 -0.04 2.40 2.37 1agiA1 GLN 64 HG3 0.00 -0.01 -0.36 -0.04 2.39 1.98 1agiA1 GLN 64 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 1agiA1 GLN 64 HE22 0.01 0.06 -0.13 -0.04 7.69 7.58 1agiA1 PRO 65 HA 0.02 0.30 0.60 -0.51 4.44 4.85 1agiA1 PRO 65 HB2 0.00 -0.06 -0.02 -0.04 2.28 2.16 1agiA1 PRO 65 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1agiA1 PRO 65 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 1agiA1 PRO 65 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1agiA1 PRO 65 HD2 0.01 0.09 0.24 -0.04 3.68 3.97 1agiA1 PRO 65 HD3 0.00 0.14 0.09 -0.04 3.65 3.84 1agiA1 TYR 66 H 0.07 0.70 -0.01 -0.55 8.29 8.51 1agiA1 TYR 66 HA -0.03 0.09 0.66 -0.75 4.56 4.52 1agiA1 TYR 66 HB2 -0.08 0.10 -0.33 -0.04 3.06 2.71 1agiA1 TYR 66 HB3 -0.10 -0.06 -0.35 -0.04 2.98 2.42 1agiA1 TYR 66 HD2 -0.07 0.01 -0.13 -0.04 7.15 6.91 1agiA1 TYR 66 HE2 0.03 -0.00 -0.08 -0.04 6.85 6.76 1agiA1 ARG 67 H -0.39 0.19 0.05 -0.55 8.46 7.76 1agiA1 ARG 67 HA -0.24 0.05 0.32 -0.75 4.34 3.72 1agiA1 ARG 67 HB2 -0.30 0.09 -0.31 -0.04 1.90 1.34 1agiA1 ARG 67 HB3 -0.16 -0.00 0.23 -0.04 1.80 1.83 1agiA1 ARG 67 HG2 -0.27 0.02 0.04 -0.04 1.67 1.42 1agiA1 ARG 67 HG3 -0.88 -0.01 -0.04 -0.04 1.67 0.70 1agiA1 ARG 67 HD2 -0.11 0.02 -0.03 -0.04 3.22 3.06 1agiA1 ARG 67 HD3 -0.11 0.01 -0.09 -0.04 3.22 2.99 1agiA1 GLY 68 H -0.08 0.08 -0.32 -0.55 8.43 7.56 1agiA1 GLY 68 HA2 -0.04 0.01 0.32 -0.51 4.01 3.80 1agiA1 GLY 68 HA3 -0.05 0.08 0.37 -0.51 4.01 3.91 1agiA1 ASP 69 H -0.04 0.47 0.18 -0.55 8.40 8.46 1agiA1 ASP 69 HA -0.02 0.20 0.85 -0.75 4.63 4.90 1agiA1 ASP 69 HB2 -0.03 0.01 0.05 -0.04 2.71 2.70 1agiA1 ASP 69 HB3 -0.03 -0.02 0.15 -0.04 2.70 2.76 1agiA1 LEU 70 H 0.00 0.36 -0.07 -0.55 8.37 8.11 1agiA1 LEU 70 HA -0.00 0.17 0.97 -0.75 4.35 4.73 1agiA1 LEU 70 HB2 0.16 0.12 0.02 -0.04 1.64 1.90 1agiA1 LEU 70 HB3 0.04 -0.00 0.10 -0.04 1.64 1.73 1agiA1 LEU 70 HG 0.01 -0.08 -0.21 -0.04 1.64 1.31 1agiA1 LEU 70 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 1agiA1 LEU 70 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.65 1agiA1 ARG 71 H -0.04 0.55 0.33 -0.55 8.46 8.75 1agiA1 ARG 71 HA -0.00 0.29 0.88 -0.75 4.34 4.75 1agiA1 ARG 71 HB2 -0.07 -0.12 -0.03 -0.04 1.90 1.64 1agiA1 ARG 71 HB3 -0.04 0.18 -0.05 -0.04 1.80 1.85 1agiA1 ARG 71 HG2 -0.03 -0.10 -0.47 -0.04 1.67 1.03 1agiA1 ARG 71 HG3 -0.05 -0.08 -0.23 -0.04 1.67 1.27 1agiA1 ARG 71 HD2 -0.01 0.06 -0.16 -0.04 3.22 3.06 1agiA1 ARG 71 HD3 -0.02 -0.07 -0.19 -0.04 3.22 2.90 1agiA1 ILE 72 H -0.05 0.65 0.22 -0.55 8.25 8.52 1agiA1 ILE 72 HA -0.31 0.23 1.13 -0.75 4.18 4.47 1agiA1 ILE 72 HB -0.66 -0.10 -0.06 -0.04 1.89 1.02 1agiA1 ILE 72 HG12 -0.18 0.23 -0.14 -0.04 1.49 1.36 1agiA1 ILE 72 HG13 -0.47 0.02 -0.07 -0.04 1.21 0.66 1agiA1 ILE 72 HG23 -0.04 0.03 -0.11 -0.04 0.93 0.76 1agiA1 ILE 72 HD13 -0.43 -0.03 -0.11 -0.04 0.88 0.28 1agiA1 SER 73 H -0.11 0.47 0.29 -0.55 8.46 8.57 1agiA1 SER 73 HA 0.04 0.31 0.74 -0.75 4.49 4.82 1agiA1 SER 73 HB2 0.31 -0.02 0.21 -0.04 3.95 4.41 1agiA1 SER 73 HB3 0.15 -0.01 0.20 -0.04 3.93 4.22 1agiA1 LYS 74 H 0.04 0.45 0.16 -0.55 8.42 8.52 1agiA1 LYS 74 HA 0.01 0.10 0.57 -0.75 4.32 4.23 1agiA1 LYS 74 HB2 0.01 -0.02 0.08 -0.04 1.87 1.91 1agiA1 LYS 74 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.71 1agiA1 LYS 74 HG2 0.00 -0.03 -0.12 -0.04 1.46 1.27 1agiA1 LYS 74 HG3 0.01 0.02 -0.41 -0.04 1.46 1.04 1agiA1 LYS 74 HD2 0.01 0.12 -0.17 -0.04 1.69 1.60 1agiA1 LYS 74 HD3 0.00 -0.08 -0.03 -0.04 1.68 1.53 1agiA1 LYS 74 HE2 0.00 -0.11 -0.07 -0.04 2.99 2.77 1agiA1 LYS 74 HE3 0.00 0.23 -0.11 -0.04 2.99 3.07 1agiA1 SER 75 H 0.02 0.08 0.06 -0.55 8.46 8.07 1agiA1 SER 75 HA -0.05 0.19 0.84 -0.75 4.49 4.72 1agiA1 SER 75 HB2 -0.20 0.03 0.08 -0.04 3.95 3.82 1agiA1 SER 75 HB3 -0.09 -0.01 -0.01 -0.04 3.93 3.79 1agiA1 GLU 76 H -0.09 0.08 0.08 -0.55 8.60 8.12 1agiA1 GLU 76 HA 0.08 0.15 0.18 -0.75 4.29 3.94 1agiA1 GLU 76 HB2 -0.03 -0.03 -0.05 -0.04 2.09 1.94 1agiA1 GLU 76 HB3 0.04 -0.01 -0.21 -0.04 1.99 1.77 1agiA1 GLU 76 HG2 0.04 -0.06 -0.20 -0.04 2.34 2.08 1agiA1 GLU 76 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.23 1agiA1 PHE 77 H 0.24 0.59 0.25 -0.55 8.34 8.87 1agiA1 PHE 77 HA 0.07 0.12 0.87 -0.75 4.62 4.92 1agiA1 PHE 77 HB2 0.08 0.04 0.04 -0.04 3.15 3.28 1agiA1 PHE 77 HB3 0.08 0.10 0.02 -0.04 3.06 3.22 1agiA1 PHE 77 HD2 0.08 0.08 -0.01 -0.04 7.28 7.38 1agiA1 PHE 77 HE2 0.05 -0.04 -0.09 -0.04 7.38 7.27 1agiA1 PHE 77 HZ 0.04 0.17 -0.29 -0.04 7.32 7.20 1agiA1 GLN 78 H 0.21 0.16 0.17 -0.55 8.47 8.46 1agiA1 GLN 78 HA 0.13 0.19 0.86 -0.75 4.36 4.79 1agiA1 GLN 78 HB2 0.20 -0.05 0.16 -0.04 2.15 2.42 1agiA1 GLN 78 HB3 0.19 0.05 0.06 -0.04 2.02 2.27 1agiA1 GLN 78 HG2 0.08 -0.05 0.02 -0.04 2.40 2.42 1agiA1 GLN 78 HG3 0.07 -0.01 0.02 -0.04 2.39 2.44 1agiA1 GLN 78 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.92 1agiA1 GLN 78 HE22 0.04 -0.02 -0.05 -0.04 7.69 7.62 1agiA1 ILE 79 H 0.12 0.72 0.43 -0.55 8.25 8.97 1agiA1 ILE 79 HA -0.18 0.26 0.96 -0.75 4.18 4.46 1agiA1 ILE 79 HB -0.03 0.03 -0.05 -0.04 1.89 1.80 1agiA1 ILE 79 HG12 0.11 0.03 -0.19 -0.04 1.49 1.40 1agiA1 ILE 79 HG13 0.08 -0.07 -0.18 -0.04 1.21 1.00 1agiA1 ILE 79 HG23 0.08 -0.01 -0.33 -0.04 0.93 0.63 1agiA1 ILE 79 HD13 0.12 -0.01 -0.20 -0.04 0.88 0.75 1agiA1 THR 80 H -0.05 0.68 0.28 -0.55 8.28 8.65 1agiA1 THR 80 HA 0.11 0.28 0.96 -0.75 4.39 4.99 1agiA1 THR 80 HB 0.38 -0.03 0.10 -0.04 4.32 4.73 1agiA1 THR 80 HG23 0.19 -0.02 -0.20 -0.04 1.22 1.15 1agiA1 ILE 81 H 0.09 0.68 0.28 -0.55 8.25 8.75 1agiA1 ILE 81 HA 0.02 0.17 0.91 -0.75 4.18 4.53 1agiA1 ILE 81 HB 0.07 -0.05 0.11 -0.04 1.89 1.98 1agiA1 ILE 81 HG12 0.06 0.02 -0.12 -0.04 1.49 1.41 1agiA1 ILE 81 HG13 0.06 -0.05 -0.17 -0.04 1.21 1.01 1agiA1 ILE 81 HG23 0.06 0.00 -0.23 -0.04 0.93 0.73 1agiA1 ILE 81 HD13 0.08 0.00 -0.10 -0.04 0.88 0.82 1agiA1 CYS 82 H 0.01 0.71 0.28 -0.55 8.50 8.95 1agiA1 CYS 82 HA 0.15 0.20 0.85 -0.75 4.58 5.02 1agiA1 CYS 82 HB2 -0.14 0.08 0.17 -0.04 2.97 3.04 1agiA1 CYS 82 HB3 -0.18 -0.03 -0.07 -0.04 2.97 2.64 1agiA1 LYS 83 H 0.23 0.56 0.28 -0.55 8.42 8.93 1agiA1 LYS 83 HA 0.22 0.29 1.05 -0.75 4.32 5.13 1agiA1 LYS 83 HB2 0.12 -0.01 0.07 -0.04 1.87 2.01 1agiA1 LYS 83 HB3 0.10 0.01 0.00 -0.04 1.79 1.86 1agiA1 LYS 83 HG2 0.10 -0.02 -0.04 -0.04 1.46 1.46 1agiA1 LYS 83 HG3 0.08 -0.06 -0.04 -0.04 1.46 1.39 1agiA1 LYS 83 HD2 0.09 0.14 0.06 -0.04 1.69 1.94 1agiA1 LYS 83 HD3 0.10 0.03 0.03 -0.04 1.68 1.80 1agiA1 LYS 83 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1agiA1 LYS 83 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.94 1agiA1 HIS 84 H 0.27 0.76 0.30 -0.55 8.41 9.20 1agiA1 HIS 84 HA -0.63 0.11 0.53 -0.75 4.63 3.88 1agiA1 HIS 84 HB2 -0.07 0.20 0.08 -0.04 3.26 3.44 1agiA1 HIS 84 HB3 -0.04 -0.09 0.15 -0.04 3.20 3.19 1agiA1 HIS 84 HD2 -0.04 -0.12 -0.16 -0.04 6.97 6.61 1agiA1 HIS 84 HE1 -0.10 -0.11 0.05 -0.04 7.75 7.55 1agiA1 LYS 85 H -0.49 0.63 0.34 -0.55 8.42 8.35 1agiA1 LYS 85 HA -0.22 0.10 0.84 -0.75 4.32 4.29 1agiA1 LYS 85 HB2 -0.19 -0.03 -0.02 -0.04 1.87 1.59 1agiA1 LYS 85 HB3 -0.14 -0.07 -0.01 -0.04 1.79 1.53 1agiA1 LYS 85 HG2 -0.06 0.01 -0.07 -0.04 1.46 1.30 1agiA1 LYS 85 HG3 -0.07 0.05 -0.19 -0.04 1.46 1.20 1agiA1 LYS 85 HD2 -0.03 -0.05 -0.24 -0.04 1.69 1.32 1agiA1 LYS 85 HD3 -0.05 -0.02 -0.09 -0.04 1.68 1.48 1agiA1 LYS 85 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 1agiA1 LYS 85 HE3 0.03 -0.00 -0.38 -0.04 2.99 2.59 1agiA1 GLY 86 H -0.17 0.05 0.12 -0.55 8.43 7.89 1agiA1 GLY 86 HA2 -0.10 -0.04 0.40 -0.51 4.01 3.75 1agiA1 GLY 86 HA3 -0.16 0.12 0.57 -0.51 4.01 4.02 1agiA1 GLY 87 H -0.03 0.07 0.14 -0.55 8.43 8.06 1agiA1 GLY 87 HA2 0.02 0.22 0.57 -0.51 4.01 4.31 1agiA1 GLY 87 HA3 0.01 -0.04 0.32 -0.51 4.01 3.79 1agiA1 SER 88 H 0.05 0.08 -0.16 -0.55 8.46 7.89 1agiA1 SER 88 HA 0.05 0.10 0.75 -0.75 4.49 4.63 1agiA1 SER 88 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 1agiA1 SER 88 HB3 0.07 0.13 0.08 -0.04 3.93 4.17 1agiA1 SER 89 H 0.03 0.09 0.18 -0.55 8.46 8.22 1agiA1 SER 89 HA -0.03 0.24 0.66 -0.75 4.49 4.60 1agiA1 SER 89 HB2 0.01 0.06 0.06 -0.04 3.95 4.03 1agiA1 SER 89 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 1agiA1 ARG 90 H 0.03 -0.01 -0.14 -0.55 8.46 7.79 1agiA1 ARG 90 HA 0.00 0.23 0.93 -0.75 4.34 4.76 1agiA1 ARG 90 HB2 0.02 -0.04 -0.00 -0.04 1.90 1.84 1agiA1 ARG 90 HB3 0.02 0.13 0.05 -0.04 1.80 1.96 1agiA1 ARG 90 HG2 0.01 0.05 -0.05 -0.04 1.67 1.64 1agiA1 ARG 90 HG3 0.01 -0.16 -0.10 -0.04 1.67 1.38 1agiA1 ARG 90 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1agiA1 ARG 90 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 1agiA1 PRO 91 HA 0.06 -0.06 0.11 -0.51 4.44 4.04 1agiA1 PRO 91 HB2 0.03 0.01 -0.02 -0.04 2.28 2.25 1agiA1 PRO 91 HB3 0.02 -0.04 0.08 -0.04 2.02 2.04 1agiA1 PRO 91 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 1agiA1 PRO 91 HG3 -0.00 0.22 0.06 -0.04 2.03 2.26 1agiA1 PRO 91 HD2 0.01 0.05 0.19 -0.04 3.68 3.90 1agiA1 PRO 91 HD3 0.00 0.20 0.30 -0.04 3.65 4.11 1agiA1 PRO 92 HA 0.15 -0.01 0.36 -0.51 4.44 4.43 1agiA1 PRO 92 HB2 0.15 0.01 0.03 -0.04 2.28 2.43 1agiA1 PRO 92 HB3 0.37 0.02 0.00 -0.04 2.02 2.37 1agiA1 PRO 92 HG2 0.08 0.01 0.07 -0.04 2.03 2.14 1agiA1 PRO 92 HG3 0.13 0.02 0.03 -0.04 2.03 2.16 1agiA1 PRO 92 HD2 0.06 0.05 0.25 -0.04 3.68 4.00 1agiA1 PRO 92 HD3 0.06 0.14 0.30 -0.04 3.65 4.11 1agiA1 CYS 93 H 0.13 0.13 0.08 -0.55 8.50 8.29 1agiA1 CYS 93 HA 0.14 0.24 0.73 -0.75 4.58 4.94 1agiA1 CYS 93 HB2 0.21 -0.06 0.13 -0.04 2.97 3.21 1agiA1 CYS 93 HB3 -0.00 0.11 -0.02 -0.04 2.97 3.02 1agiA1 ARG 94 H 0.04 0.29 0.13 -0.55 8.46 8.37 1agiA1 ARG 94 HA 0.30 0.07 0.74 -0.75 4.34 4.68 1agiA1 ARG 94 HB2 -0.07 0.03 0.07 -0.04 1.90 1.88 1agiA1 ARG 94 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 1agiA1 ARG 94 HG2 0.06 0.09 -0.14 -0.04 1.67 1.64 1agiA1 ARG 94 HG3 -0.03 -0.01 -0.02 -0.04 1.67 1.57 1agiA1 ARG 94 HD2 -0.13 -0.03 -0.02 -0.04 3.22 3.00 1agiA1 ARG 94 HD3 -0.12 0.02 -0.07 -0.04 3.22 3.01 1agiA1 TYR 95 H 0.25 0.16 0.17 -0.55 8.29 8.32 1agiA1 TYR 95 HA 0.09 0.35 0.97 -0.75 4.56 5.21 1agiA1 TYR 95 HB2 0.13 -0.13 -0.15 -0.04 3.06 2.88 1agiA1 TYR 95 HB3 0.11 0.00 -0.17 -0.04 2.98 2.88 1agiA1 TYR 95 HD2 0.14 -0.08 -0.61 -0.04 7.15 6.55 1agiA1 TYR 95 HE2 0.05 0.11 -0.22 -0.04 6.85 6.75 1agiA1 GLY 96 H 0.17 0.76 0.31 -0.55 8.43 9.13 1agiA1 GLY 96 HA2 0.10 0.02 0.91 -0.51 4.01 4.53 1agiA1 GLY 96 HA3 0.08 0.07 0.36 -0.51 4.01 4.00 1agiA1 ALA 97 H 0.10 0.02 0.10 -0.55 8.40 8.08 1agiA1 ALA 97 HA 0.13 0.46 0.99 -0.75 4.34 5.17 1agiA1 ALA 97 HB3 0.14 -0.03 -0.24 -0.04 1.41 1.24 1agiA1 THR 98 H 0.10 0.50 0.26 -0.55 8.28 8.59 1agiA1 THR 98 HA 0.05 0.11 0.85 -0.75 4.39 4.65 1agiA1 THR 98 HB 0.07 -0.05 0.14 -0.04 4.32 4.44 1agiA1 THR 98 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 1agiA1 GLU 99 H 0.04 0.12 0.17 -0.55 8.60 8.39 1agiA1 GLU 99 HA 0.07 0.24 0.94 -0.75 4.29 4.78 1agiA1 GLU 99 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 1agiA1 GLU 99 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1agiA1 GLU 99 HG2 0.00 0.01 0.07 -0.04 2.34 2.38 1agiA1 GLU 99 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1agiA1 ASP 100 H 0.08 0.63 0.42 -0.55 8.40 8.98 1agiA1 ASP 100 HA 0.06 0.04 0.41 -0.75 4.63 4.39 1agiA1 ASP 100 HB2 0.06 0.07 -0.39 -0.04 2.71 2.41 1agiA1 ASP 100 HB3 0.08 0.00 -0.13 -0.04 2.70 2.62 1agiA1 SER 101 H 0.09 0.27 0.15 -0.55 8.46 8.41 1agiA1 SER 101 HA 0.11 0.44 0.88 -0.75 4.49 5.17 1agiA1 SER 101 HB2 0.08 -0.02 -0.06 -0.04 3.95 3.91 1agiA1 SER 101 HB3 0.09 -0.03 0.11 -0.04 3.93 4.07 1agiA1 ARG 102 H 0.15 0.58 0.27 -0.55 8.46 8.92 1agiA1 ARG 102 HA 0.09 0.09 0.50 -0.75 4.34 4.26 1agiA1 ARG 102 HB2 0.12 0.00 0.10 -0.04 1.90 2.08 1agiA1 ARG 102 HB3 0.10 0.02 -0.22 -0.04 1.80 1.65 1agiA1 ARG 102 HG2 0.15 -0.10 -0.24 -0.04 1.67 1.44 1agiA1 ARG 102 HG3 0.19 0.11 -0.51 -0.04 1.67 1.42 1agiA1 ARG 102 HD2 0.10 -0.09 -0.10 -0.04 3.22 3.09 1agiA1 ARG 102 HD3 0.14 -0.05 -0.15 -0.04 3.22 3.12 1agiA1 VAL 103 H 0.13 0.13 0.10 -0.55 8.24 8.05 1agiA1 VAL 103 HA 0.19 0.23 0.56 -0.75 4.13 4.35 1agiA1 VAL 103 HB 0.02 0.11 0.01 -0.04 2.12 2.22 1agiA1 VAL 103 HG13 0.05 0.01 -0.28 -0.04 0.97 0.71 1agiA1 VAL 103 HG23 0.15 -0.02 -0.04 -0.04 0.95 1.00 1agiA1 ILE 104 H 0.11 0.18 0.23 -0.55 8.25 8.21 1agiA1 ILE 104 HA -0.03 0.22 0.90 -0.75 4.18 4.52 1agiA1 ILE 104 HB 0.01 0.02 0.01 -0.04 1.89 1.89 1agiA1 ILE 104 HG12 -0.00 -0.00 0.07 -0.04 1.49 1.51 1agiA1 ILE 104 HG13 -0.10 -0.02 -0.18 -0.04 1.21 0.87 1agiA1 ILE 104 HG23 0.22 0.03 -0.22 -0.04 0.93 0.92 1agiA1 ILE 104 HD13 -0.28 0.01 -0.09 -0.04 0.88 0.47 1agiA1 VAL 105 H -0.48 0.22 0.19 -0.55 8.24 7.62 1agiA1 VAL 105 HA -0.40 0.39 1.13 -0.75 4.13 4.50 1agiA1 VAL 105 HB -0.54 -0.04 0.17 -0.04 2.12 1.67 1agiA1 VAL 105 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.58 1agiA1 VAL 105 HG23 -1.50 -0.00 -0.14 -0.04 0.95 -0.73 1agiA1 VAL 106 H -0.18 0.64 0.36 -0.55 8.24 8.51 1agiA1 VAL 106 HA -0.16 0.15 1.01 -0.75 4.13 4.38 1agiA1 VAL 106 HB -0.17 0.03 0.15 -0.04 2.12 2.09 1agiA1 VAL 106 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.67 1agiA1 VAL 106 HG23 -0.13 0.00 -0.21 -0.04 0.95 0.57 1agiA1 GLY 107 H 0.01 0.53 0.36 -0.55 8.43 8.79 1agiA1 GLY 107 HA2 -0.02 0.22 0.97 -0.51 4.01 4.67 1agiA1 GLY 107 HA3 0.02 0.02 0.35 -0.51 4.01 3.90 1agiA1 CYS 108 H -0.05 0.27 0.14 -0.55 8.50 8.33 1agiA1 CYS 108 HA -0.10 0.21 1.03 -0.75 4.58 4.97 1agiA1 CYS 108 HB2 -0.06 0.03 -0.07 -0.04 2.97 2.82 1agiA1 CYS 108 HB3 -0.08 -0.08 -0.22 -0.04 2.97 2.55 1agiA1 GLU 109 H -0.06 0.78 0.18 -0.55 8.60 8.95 1agiA1 GLU 109 HA -0.02 0.10 0.70 -0.75 4.29 4.31 1agiA1 GLU 109 HB2 -0.00 0.06 -0.17 -0.04 2.09 1.94 1agiA1 GLU 109 HB3 0.00 0.00 0.03 -0.04 1.99 1.98 1agiA1 GLU 109 HG2 0.00 0.00 -0.13 -0.04 2.34 2.17 1agiA1 GLU 109 HG3 -0.00 0.02 0.06 -0.04 2.34 2.37 1agiA1 ASN 110 H -0.03 0.19 0.11 -0.55 8.53 8.25 1agiA1 ASN 110 HA -0.03 0.05 0.34 -0.75 4.76 4.36 1agiA1 ASN 110 HB2 -0.02 0.05 -0.35 -0.04 2.88 2.51 1agiA1 ASN 110 HB3 -0.04 0.04 0.26 -0.04 2.79 3.01 1agiA1 ASN 110 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1agiA1 ASN 110 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1agiA1 GLY 111 H -0.05 0.06 -0.27 -0.55 8.43 7.61 1agiA1 GLY 111 HA2 -0.07 0.07 0.20 -0.51 4.01 3.71 1agiA1 GLY 111 HA3 -0.07 0.08 0.37 -0.51 4.01 3.88 1agiA1 LEU 112 H -0.11 0.40 -0.52 -0.55 8.37 7.60 1agiA1 LEU 112 HA -0.28 0.23 0.93 -0.75 4.35 4.48 1agiA1 LEU 112 HB2 -0.14 0.10 0.06 -0.04 1.64 1.62 1agiA1 LEU 112 HB3 -0.31 0.04 -0.03 -0.04 1.64 1.30 1agiA1 LEU 112 HG -0.73 -0.07 0.01 -0.04 1.64 0.81 1agiA1 LEU 112 HD13 -0.42 0.00 -0.15 -0.04 0.93 0.32 1agiA1 LEU 112 HD23 -0.13 0.04 -0.00 -0.04 0.89 0.76 1agiA1 PRO 113 HA -0.27 0.11 0.58 -0.51 4.44 4.36 1agiA1 PRO 113 HB2 -1.16 0.03 -0.08 -0.04 2.28 1.03 1agiA1 PRO 113 HB3 -0.32 0.06 -0.05 -0.04 2.02 1.68 1agiA1 PRO 113 HG2 -0.03 0.02 0.07 -0.04 2.03 2.04 1agiA1 PRO 113 HG3 -0.06 0.01 -0.14 -0.04 2.03 1.80 1agiA1 PRO 113 HD2 -0.30 0.05 0.24 -0.04 3.68 3.63 1agiA1 PRO 113 HD3 -0.16 0.22 0.15 -0.04 3.65 3.81 1agiA1 VAL 114 H -0.19 0.65 0.43 -0.55 8.24 8.59 1agiA1 VAL 114 HA 0.01 0.25 0.86 -0.75 4.13 4.50 1agiA1 VAL 114 HB 0.10 -0.05 0.02 -0.04 2.12 2.16 1agiA1 VAL 114 HG13 0.04 0.00 -0.36 -0.04 0.97 0.61 1agiA1 VAL 114 HG23 0.03 0.00 -0.26 -0.04 0.95 0.68 1agiA1 HIS 115 H -0.09 0.25 0.27 -0.55 8.41 8.30 1agiA1 HIS 115 HA 0.23 0.19 0.86 -0.75 4.63 5.15 1agiA1 HIS 115 HB2 0.06 0.09 -0.20 -0.04 3.26 3.17 1agiA1 HIS 115 HB3 -0.00 -0.12 0.08 -0.04 3.20 3.11 1agiA1 HIS 115 HD2 -0.03 -0.09 -0.36 -0.04 6.97 6.44 1agiA1 HIS 115 HE1 0.07 -0.01 0.01 -0.04 7.75 7.78 1agiA1 PHE 116 H -0.26 0.25 0.17 -0.55 8.34 7.94 1agiA1 PHE 116 HA -0.15 0.20 1.01 -0.75 4.62 4.93 1agiA1 PHE 116 HB2 -0.64 0.04 0.00 -0.04 3.15 2.51 1agiA1 PHE 116 HB3 -0.96 -0.00 0.12 -0.04 3.06 2.18 1agiA1 PHE 116 HD2 -0.18 -0.06 -0.18 -0.04 7.28 6.82 1agiA1 PHE 116 HE2 -0.09 -0.02 -0.13 -0.04 7.38 7.09 1agiA1 PHE 116 HZ -0.04 -0.00 -0.11 -0.04 7.32 7.13 1agiA1 ASP 117 H -0.75 0.63 0.24 -0.55 8.40 7.97 1agiA1 ASP 117 HA -0.08 0.07 0.66 -0.75 4.63 4.53 1agiA1 ASP 117 HB2 -0.09 0.03 -0.06 -0.04 2.71 2.55 1agiA1 ASP 117 HB3 -0.29 0.04 0.22 -0.04 2.70 2.63 1agiA1 GLU 118 H 0.02 0.29 0.18 -0.55 8.60 8.55 1agiA1 GLU 118 HA 0.20 0.12 0.37 -0.75 4.29 4.23 1agiA1 GLU 118 HB2 0.10 -0.02 0.03 -0.04 2.09 2.17 1agiA1 GLU 118 HB3 0.12 0.02 0.03 -0.04 1.99 2.11 1agiA1 GLU 118 HG2 0.22 0.06 0.03 -0.04 2.34 2.60 1agiA1 GLU 118 HG3 0.13 0.09 0.05 -0.04 2.34 2.56 1agiA1 SER 119 H 0.06 -0.02 -0.33 -0.55 8.46 7.63 1agiA1 SER 119 HA 0.07 0.20 0.64 -0.75 4.49 4.65 1agiA1 SER 119 HB2 0.07 0.01 0.06 -0.04 3.95 4.05 1agiA1 SER 119 HB3 0.07 -0.02 0.02 -0.04 3.93 3.96 1agiA1 PHE 120 H 0.14 0.20 -0.29 -0.55 8.34 7.84 1agiA1 PHE 120 HA 0.01 -0.00 0.40 -0.75 4.62 4.27 1agiA1 PHE 120 HB2 -0.09 -0.08 0.06 -0.04 3.15 3.00 1agiA1 PHE 120 HB3 -0.14 0.09 0.09 -0.04 3.06 3.07 1agiA1 PHE 120 HD2 -0.04 -0.02 -0.10 -0.04 7.28 7.08 1agiA1 PHE 120 HE2 -0.06 0.03 -0.13 -0.04 7.38 7.17 1agiA1 PHE 120 HZ -0.12 -0.02 -0.12 -0.04 7.32 7.03 1agiA1 ILE 121 H -0.53 0.15 0.19 -0.55 8.25 7.51 1agiA1 ILE 121 HA -0.23 0.15 0.79 -0.75 4.18 4.14 1agiA1 ILE 121 HB -0.19 -0.04 -0.00 -0.04 1.89 1.62 1agiA1 ILE 121 HG12 -0.05 0.02 -0.12 -0.04 1.49 1.30 1agiA1 ILE 121 HG13 -0.09 0.08 -0.20 -0.04 1.21 0.96 1agiA1 ILE 121 HG23 -0.08 0.01 -0.03 -0.04 0.93 0.78 1agiA1 ILE 121 HD13 -0.04 -0.02 -0.00 -0.04 0.88 0.78 1agiA1 THR 122 H -0.18 0.11 0.07 -0.55 8.28 7.73 1agiA1 THR 122 HA -0.32 0.29 0.91 -0.75 4.39 4.52 1agiA1 THR 122 HB -0.00 0.14 -0.10 -0.04 4.32 4.31 1agiA1 THR 122 HG23 0.10 -0.01 -0.10 -0.04 1.22 1.17 1agiA1 PRO 123 HA -0.01 0.02 0.60 -0.51 4.44 4.54 1agiA1 PRO 123 HB2 0.00 0.06 0.12 -0.04 2.28 2.43 1agiA1 PRO 123 HB3 0.00 0.01 0.13 -0.04 2.02 2.13 1agiA1 PRO 123 HG2 0.02 0.01 0.15 -0.04 2.03 2.17 1agiA1 PRO 123 HG3 0.03 0.04 0.09 -0.04 2.03 2.16 1agiA1 PRO 123 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1agiA1 PRO 123 HD3 -0.02 0.15 0.08 -0.04 3.65 3.82 1agiA1 ARG 124 H 0.00 0.12 0.20 -0.55 8.46 8.23 1agiA1 ARG 124 HA 0.04 0.07 0.42 -0.75 4.34 4.12 1agiA1 ARG 124 HB2 0.02 0.00 0.11 -0.04 1.90 1.99 1agiA1 ARG 124 HB3 0.04 -0.07 0.00 -0.04 1.80 1.74 1agiA1 ARG 124 HG2 0.02 -0.00 0.02 -0.04 1.67 1.67 1agiA1 ARG 124 HG3 0.00 0.09 0.08 -0.04 1.67 1.80 1agiA1 ARG 124 HD2 0.01 0.02 0.02 -0.04 3.22 3.24 1agiA1 ARG 124 HD3 0.02 -0.00 0.02 -0.04 3.22 3.21 1agiA1 HIS 125 H 0.13 0.08 0.08 -0.55 8.41 8.15 1agiA1 HIS 125 HA 0.01 0.26 0.66 -0.75 4.63 4.81 1agiA1 HIS 125 HB2 0.02 0.07 0.04 -0.04 3.26 3.35 1agiA1 HIS 125 HB3 0.02 -0.01 0.12 -0.04 3.20 3.28 1agiA1 HIS 125 HD2 0.02 0.00 0.02 -0.04 6.97 6.96 1agiA1 HIS 125 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72