============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 12 0.900 3.975 5.562 5.888 -99.200 -91.000 TYR 24 0.840 -1.304 -10.271 3.150 -99.200 -91.000 HIS 28 0.900 -4.740 -9.563 -0.653 -99.200 -91.000 PHE 34 1.000 -5.514 -1.104 -3.666 -99.200 -91.000 TYR 68 0.840 -3.851 7.635 1.910 -99.200 -91.000 PHE 71 1.000 -1.613 1.590 3.728 -99.200 -91.000 TYR 72 0.840 -6.983 3.718 8.750 -99.200 -91.000 HIS 77 0.900 -9.562 -8.431 7.382 -99.200 -91.000 TYR 80 0.840 0.548 -4.997 10.267 -99.200 -91.000 HIS 88 0.900 -7.955 7.728 9.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c15A12 MET 1 HA -0.00 -0.02 0.17 -0.75 4.52 3.90 1c15A12 MET 1 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.15 1c15A12 MET 1 HB3 -0.00 -0.00 -0.07 -0.04 2.03 1.91 1c15A12 MET 1 HG2 0.00 -0.07 0.13 -0.04 2.63 2.64 1c15A12 MET 1 HG3 0.00 0.02 0.05 -0.04 2.56 2.59 1c15A12 MET 1 HE3 0.04 0.02 0.04 -0.04 2.10 2.15 1c15A12 ASP 2 H -0.00 0.17 0.16 -0.55 8.40 8.17 1c15A12 ASP 2 HA -0.01 0.21 0.89 -0.75 4.63 4.96 1c15A12 ASP 2 HB2 -0.01 -0.10 0.13 -0.04 2.71 2.69 1c15A12 ASP 2 HB3 -0.01 0.13 -0.12 -0.04 2.70 2.66 1c15A12 ALA 3 H -0.01 0.22 0.19 -0.55 8.40 8.25 1c15A12 ALA 3 HA -0.03 0.11 0.53 -0.75 4.34 4.20 1c15A12 ALA 3 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1c15A12 LYS 4 H -0.02 0.07 -0.09 -0.55 8.42 7.83 1c15A12 LYS 4 HA -0.02 0.02 0.36 -0.75 4.32 3.92 1c15A12 LYS 4 HB2 -0.01 -0.08 0.15 -0.04 1.87 1.89 1c15A12 LYS 4 HB3 -0.01 0.15 0.10 -0.04 1.79 1.99 1c15A12 LYS 4 HG2 -0.01 0.23 -0.17 -0.04 1.46 1.47 1c15A12 LYS 4 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.38 1c15A12 LYS 4 HD2 -0.01 0.30 0.15 -0.04 1.69 2.09 1c15A12 LYS 4 HD3 -0.01 -0.24 0.06 -0.04 1.68 1.45 1c15A12 LYS 4 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.97 1c15A12 LYS 4 HE3 -0.01 0.01 0.07 -0.04 2.99 3.01 1c15A12 ALA 5 H -0.01 0.08 -0.35 -0.55 8.40 7.57 1c15A12 ALA 5 HA 0.02 0.25 0.56 -0.75 4.34 4.41 1c15A12 ALA 5 HB3 0.05 0.05 0.11 -0.04 1.41 1.59 1c15A12 ARG 6 H -0.05 0.21 -0.15 -0.55 8.46 7.92 1c15A12 ARG 6 HA -0.26 0.02 0.43 -0.75 4.34 3.78 1c15A12 ARG 6 HB2 -0.07 -0.02 0.15 -0.04 1.90 1.92 1c15A12 ARG 6 HB3 -0.07 0.11 0.13 -0.04 1.80 1.93 1c15A12 ARG 6 HG2 -0.13 -0.03 -0.01 -0.04 1.67 1.46 1c15A12 ARG 6 HG3 -0.12 -0.00 0.04 -0.04 1.67 1.54 1c15A12 ARG 6 HD2 -0.06 -0.01 -0.00 -0.04 3.22 3.11 1c15A12 ARG 6 HD3 -0.06 -0.00 -0.05 -0.04 3.22 3.07 1c15A12 ASN 7 H -0.06 0.45 -0.29 -0.55 8.53 8.08 1c15A12 ASN 7 HA -0.06 -0.00 0.41 -0.75 4.76 4.35 1c15A12 ASN 7 HB2 -0.03 0.22 0.12 -0.04 2.88 3.15 1c15A12 ASN 7 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.70 1c15A12 ASN 7 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.88 1c15A12 ASN 7 HD22 -0.02 -0.07 -0.13 -0.04 7.74 7.47 1c15A12 CYS 8 H -0.06 0.41 -0.36 -0.55 8.50 7.94 1c15A12 CYS 8 HA 0.00 0.02 0.34 -0.75 4.58 4.19 1c15A12 CYS 8 HB2 0.00 0.28 0.04 -0.04 2.97 3.26 1c15A12 CYS 8 HB3 -0.01 0.06 0.11 -0.04 2.97 3.09 1c15A12 LEU 9 H -0.24 0.38 -0.09 -0.55 8.37 7.87 1c15A12 LEU 9 HA -0.10 0.02 0.34 -0.75 4.35 3.86 1c15A12 LEU 9 HB2 -0.95 0.05 0.11 -0.04 1.64 0.81 1c15A12 LEU 9 HB3 -0.46 0.07 0.03 -0.04 1.64 1.24 1c15A12 LEU 9 HG -0.44 -0.02 -0.01 -0.04 1.64 1.14 1c15A12 LEU 9 HD13 -0.18 -0.00 -0.13 -0.04 0.93 0.57 1c15A12 LEU 9 HD23 -0.14 -0.01 0.01 -0.04 0.89 0.72 1c15A12 LEU 10 H -0.14 0.36 -0.45 -0.55 8.37 7.60 1c15A12 LEU 10 HA -0.07 0.00 0.38 -0.75 4.35 3.90 1c15A12 LEU 10 HB2 -0.07 0.10 0.16 -0.04 1.64 1.79 1c15A12 LEU 10 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.49 1c15A12 LEU 10 HG -0.14 0.09 0.08 -0.04 1.64 1.62 1c15A12 LEU 10 HD13 -0.07 -0.04 -0.16 -0.04 0.93 0.62 1c15A12 LEU 10 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.74 1c15A12 GLN 11 H -0.02 0.54 -0.36 -0.55 8.47 8.09 1c15A12 GLN 11 HA -0.01 0.02 0.67 -0.75 4.36 4.28 1c15A12 GLN 11 HB2 -0.01 0.05 0.11 -0.04 2.15 2.27 1c15A12 GLN 11 HB3 0.02 0.11 0.13 -0.04 2.02 2.23 1c15A12 GLN 11 HG2 0.00 -0.08 0.21 -0.04 2.40 2.50 1c15A12 GLN 11 HG3 -0.01 -0.05 0.11 -0.04 2.39 2.40 1c15A12 GLN 11 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1c15A12 GLN 11 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1c15A12 HIS 12 H 0.07 0.44 -0.76 -0.55 8.41 7.62 1c15A12 HIS 12 HA 0.00 0.11 0.73 -0.75 4.63 4.71 1c15A12 HIS 12 HB2 -0.00 0.20 0.02 -0.04 3.26 3.44 1c15A12 HIS 12 HB3 -0.04 0.16 0.13 -0.04 3.20 3.40 1c15A12 HIS 12 HD2 0.06 0.10 -0.07 -0.04 6.97 7.02 1c15A12 HIS 12 HE1 0.10 -0.00 -0.09 -0.04 7.75 7.72 1c15A12 ARG 13 H -0.02 0.24 -0.44 -0.55 8.46 7.69 1c15A12 ARG 13 HA -0.02 0.10 0.50 -0.75 4.34 4.17 1c15A12 ARG 13 HB2 -0.02 0.18 0.11 -0.04 1.90 2.14 1c15A12 ARG 13 HB3 -0.03 -0.04 0.12 -0.04 1.80 1.81 1c15A12 ARG 13 HG2 -0.02 -0.03 -0.18 -0.04 1.67 1.39 1c15A12 ARG 13 HG3 -0.02 -0.05 0.09 -0.04 1.67 1.65 1c15A12 ARG 13 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.08 1c15A12 ARG 13 HD3 -0.02 0.09 0.02 -0.04 3.22 3.27 1c15A12 GLU 14 H -0.06 0.20 -0.03 -0.55 8.60 8.16 1c15A12 GLU 14 HA -0.04 0.05 0.35 -0.75 4.29 3.89 1c15A12 GLU 14 HB2 -0.04 0.01 0.11 -0.04 2.09 2.13 1c15A12 GLU 14 HB3 -0.06 0.05 0.03 -0.04 1.99 1.97 1c15A12 GLU 14 HG2 -0.04 0.03 -0.13 -0.04 2.34 2.16 1c15A12 GLU 14 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.31 1c15A12 ALA 15 H -0.23 0.07 -0.54 -0.55 8.40 7.15 1c15A12 ALA 15 HA -0.12 0.10 0.44 -0.75 4.34 4.00 1c15A12 ALA 15 HB3 -0.66 0.04 0.02 -0.04 1.41 0.77 1c15A12 LEU 16 H -0.31 0.47 -0.12 -0.55 8.37 7.86 1c15A12 LEU 16 HA 0.08 -0.04 0.40 -0.75 4.35 4.04 1c15A12 LEU 16 HB2 0.18 0.18 0.22 -0.04 1.64 2.17 1c15A12 LEU 16 HB3 0.01 0.01 0.17 -0.04 1.64 1.79 1c15A12 LEU 16 HG 0.04 -0.02 -0.01 -0.04 1.64 1.61 1c15A12 LEU 16 HD13 0.02 0.04 -0.18 -0.04 0.93 0.77 1c15A12 LEU 16 HD23 0.11 -0.05 0.07 -0.04 0.89 0.98 1c15A12 GLU 17 H -0.04 0.52 -0.28 -0.55 8.60 8.26 1c15A12 GLU 17 HA 0.00 -0.04 0.31 -0.75 4.29 3.80 1c15A12 GLU 17 HB2 -0.02 0.03 0.09 -0.04 2.09 2.16 1c15A12 GLU 17 HB3 -0.02 0.12 0.05 -0.04 1.99 2.10 1c15A12 GLU 17 HG2 -0.00 0.04 -0.13 -0.04 2.34 2.21 1c15A12 GLU 17 HG3 -0.00 -0.07 0.06 -0.04 2.34 2.28 1c15A12 LYS 18 H -0.02 0.28 -0.32 -0.55 8.42 7.80 1c15A12 LYS 18 HA 0.01 0.05 0.51 -0.75 4.32 4.13 1c15A12 LYS 18 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 1c15A12 LYS 18 HB3 -0.01 0.06 0.08 -0.04 1.79 1.89 1c15A12 LYS 18 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 1c15A12 LYS 18 HG3 0.01 -0.03 0.07 -0.04 1.46 1.48 1c15A12 LYS 18 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1c15A12 LYS 18 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1c15A12 LYS 18 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1c15A12 LYS 18 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1c15A12 ASP 19 H 0.01 0.46 -0.19 -0.55 8.40 8.14 1c15A12 ASP 19 HA 0.06 -0.01 0.48 -0.75 4.63 4.41 1c15A12 ASP 19 HB2 0.07 -0.02 0.22 -0.04 2.71 2.95 1c15A12 ASP 19 HB3 0.09 -0.11 0.00 -0.04 2.70 2.65 1c15A12 ILE 20 H 0.05 0.48 0.15 -0.55 8.25 8.38 1c15A12 ILE 20 HA 0.04 0.13 0.70 -0.75 4.18 4.30 1c15A12 ILE 20 HB 0.03 -0.06 -0.03 -0.04 1.89 1.78 1c15A12 ILE 20 HG12 0.05 0.07 0.04 -0.04 1.49 1.60 1c15A12 ILE 20 HG13 0.01 0.01 -0.65 -0.04 1.21 0.53 1c15A12 ILE 20 HG23 0.03 -0.05 -0.17 -0.04 0.93 0.70 1c15A12 ILE 20 HD13 -0.23 -0.04 -0.05 -0.04 0.88 0.51 1c15A12 LYS 21 H 0.04 0.13 0.08 -0.55 8.42 8.12 1c15A12 LYS 21 HA 0.02 0.11 0.68 -0.75 4.32 4.39 1c15A12 LYS 21 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 1c15A12 LYS 21 HB3 0.02 0.01 0.01 -0.04 1.79 1.80 1c15A12 LYS 21 HG2 0.02 0.15 -0.18 -0.04 1.46 1.42 1c15A12 LYS 21 HG3 0.03 0.01 -0.01 -0.04 1.46 1.44 1c15A12 LYS 21 HD2 0.02 -0.01 0.00 -0.04 1.69 1.65 1c15A12 LYS 21 HD3 0.01 -0.05 0.02 -0.04 1.68 1.63 1c15A12 LYS 21 HE2 0.02 0.12 -0.01 -0.04 2.99 3.08 1c15A12 LYS 21 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1c15A12 THR 22 H 0.02 0.10 0.09 -0.55 8.28 7.94 1c15A12 THR 22 HA 0.02 -0.06 0.30 -0.75 4.39 3.90 1c15A12 THR 22 HB 0.02 0.03 -0.00 -0.04 4.32 4.33 1c15A12 THR 22 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1c15A12 SER 23 H 0.04 -0.06 0.17 -0.55 8.46 8.07 1c15A12 SER 23 HA 0.06 0.23 0.74 -0.75 4.49 4.77 1c15A12 SER 23 HB2 0.06 0.32 -0.10 -0.04 3.95 4.18 1c15A12 SER 23 HB3 0.08 -0.13 0.06 -0.04 3.93 3.90 1c15A12 TYR 24 H 0.18 0.27 0.15 -0.55 8.29 8.34 1c15A12 TYR 24 HA 0.04 0.03 0.35 -0.75 4.56 4.23 1c15A12 TYR 24 HB2 -0.00 0.08 0.14 -0.04 3.06 3.24 1c15A12 TYR 24 HB3 0.02 -0.01 0.13 -0.04 2.98 3.07 1c15A12 TYR 24 HD2 -0.02 -0.03 -0.04 -0.04 7.15 7.02 1c15A12 TYR 24 HE2 -0.29 0.03 -0.04 -0.04 6.85 6.51 1c15A12 ILE 25 H 0.09 0.04 -0.55 -0.55 8.25 7.29 1c15A12 ILE 25 HA -0.26 0.10 0.35 -0.75 4.18 3.62 1c15A12 ILE 25 HB 0.02 -0.11 0.08 -0.04 1.89 1.83 1c15A12 ILE 25 HG12 0.15 -0.08 0.00 -0.04 1.49 1.52 1c15A12 ILE 25 HG13 -0.07 0.06 -0.01 -0.04 1.21 1.15 1c15A12 ILE 25 HG23 0.03 0.02 -0.12 -0.04 0.93 0.83 1c15A12 ILE 25 HD13 0.08 0.01 -0.04 -0.04 0.88 0.89 1c15A12 MET 26 H 0.01 0.08 0.02 -0.55 8.47 8.03 1c15A12 MET 26 HA 0.04 0.10 0.45 -0.75 4.52 4.36 1c15A12 MET 26 HB2 0.02 -0.08 0.06 -0.04 2.15 2.10 1c15A12 MET 26 HB3 0.02 0.06 -0.01 -0.04 2.03 2.06 1c15A12 MET 26 HG2 0.04 -0.09 -0.02 -0.04 2.63 2.52 1c15A12 MET 26 HG3 0.02 0.05 -0.06 -0.04 2.56 2.52 1c15A12 MET 26 HE3 -0.05 0.01 -0.05 -0.04 2.10 1.98 1c15A12 ASP 27 H -0.01 0.74 -0.27 -0.55 8.40 8.31 1c15A12 ASP 27 HA 0.00 0.07 0.36 -0.75 4.63 4.30 1c15A12 ASP 27 HB2 0.04 0.00 -0.31 -0.04 2.71 2.39 1c15A12 ASP 27 HB3 0.04 -0.11 -0.21 -0.04 2.70 2.38 1c15A12 HIS 28 H -0.09 0.60 0.01 -0.55 8.41 8.37 1c15A12 HIS 28 HA -0.11 -0.01 0.34 -0.75 4.63 4.10 1c15A12 HIS 28 HB2 -0.52 -0.06 0.19 -0.04 3.26 2.84 1c15A12 HIS 28 HB3 -0.53 0.14 0.13 -0.04 3.20 2.89 1c15A12 HIS 28 HD2 -0.19 0.02 -0.08 -0.04 6.97 6.68 1c15A12 HIS 28 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1c15A12 MET 29 H -0.16 0.29 -0.60 -0.55 8.47 7.46 1c15A12 MET 29 HA -0.75 0.03 0.37 -0.75 4.52 3.41 1c15A12 MET 29 HB2 -0.04 0.13 0.11 -0.04 2.15 2.31 1c15A12 MET 29 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.96 1c15A12 MET 29 HG2 0.06 -0.05 0.01 -0.04 2.63 2.61 1c15A12 MET 29 HG3 -0.13 -0.01 0.03 -0.04 2.56 2.41 1c15A12 MET 29 HE3 0.28 0.00 0.00 -0.04 2.10 2.34 1c15A12 ILE 30 H -0.10 0.42 -0.18 -0.55 8.25 7.84 1c15A12 ILE 30 HA 0.07 -0.13 0.44 -0.75 4.18 3.81 1c15A12 ILE 30 HB -0.02 0.12 0.15 -0.04 1.89 2.10 1c15A12 ILE 30 HG12 0.06 -0.05 -0.01 -0.04 1.49 1.44 1c15A12 ILE 30 HG13 0.03 0.14 0.13 -0.04 1.21 1.47 1c15A12 ILE 30 HG23 0.02 -0.05 -0.12 -0.04 0.93 0.74 1c15A12 ILE 30 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.79 1c15A12 SER 31 H -0.14 0.39 -0.21 -0.55 8.46 7.96 1c15A12 SER 31 HA -0.06 0.06 0.46 -0.75 4.49 4.20 1c15A12 SER 31 HB2 -0.11 0.06 0.07 -0.04 3.95 3.94 1c15A12 SER 31 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.83 1c15A12 ASP 32 H -0.40 0.46 -0.25 -0.55 8.40 7.65 1c15A12 ASP 32 HA -0.30 -0.02 0.36 -0.75 4.63 3.91 1c15A12 ASP 32 HB2 -0.74 0.14 0.12 -0.04 2.71 2.19 1c15A12 ASP 32 HB3 -0.75 0.06 0.13 -0.04 2.70 2.10 1c15A12 GLY 33 H -0.13 0.18 -0.73 -0.55 8.43 7.21 1c15A12 GLY 33 HA2 0.02 -0.00 0.15 -0.51 4.01 3.67 1c15A12 GLY 33 HA3 0.05 0.11 0.67 -0.51 4.01 4.33 1c15A12 PHE 34 H 0.05 0.21 0.03 -0.55 8.34 8.07 1c15A12 PHE 34 HA -0.00 -0.05 0.36 -0.75 4.62 4.18 1c15A12 PHE 34 HB2 -0.02 0.06 0.14 -0.04 3.15 3.28 1c15A12 PHE 34 HB3 -0.01 0.00 0.00 -0.04 3.06 3.02 1c15A12 PHE 34 HD2 -0.00 -0.05 -0.13 -0.04 7.28 7.06 1c15A12 PHE 34 HE2 0.05 -0.01 -0.03 -0.04 7.38 7.34 1c15A12 PHE 34 HZ 0.07 -0.10 -0.03 -0.04 7.32 7.22 1c15A12 LEU 35 H 0.15 0.20 0.15 -0.55 8.37 8.32 1c15A12 LEU 35 HA 0.05 0.18 0.87 -0.75 4.35 4.70 1c15A12 LEU 35 HB2 0.07 -0.05 0.03 -0.04 1.64 1.65 1c15A12 LEU 35 HB3 0.03 -0.08 0.06 -0.04 1.64 1.61 1c15A12 LEU 35 HG 0.03 0.11 -0.05 -0.04 1.64 1.69 1c15A12 LEU 35 HD13 0.09 0.08 -0.25 -0.04 0.93 0.82 1c15A12 LEU 35 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1c15A12 THR 36 H 0.02 0.09 0.13 -0.55 8.28 7.97 1c15A12 THR 36 HA 0.01 0.12 0.38 -0.75 4.39 4.15 1c15A12 THR 36 HB 0.01 -0.14 0.11 -0.04 4.32 4.26 1c15A12 THR 36 HG23 0.01 0.05 0.08 -0.04 1.22 1.33 1c15A12 ILE 37 H 0.01 0.18 0.18 -0.55 8.25 8.07 1c15A12 ILE 37 HA 0.00 0.16 0.43 -0.75 4.18 4.03 1c15A12 ILE 37 HB 0.01 -0.02 0.10 -0.04 1.89 1.93 1c15A12 ILE 37 HG12 -0.00 0.03 0.04 -0.04 1.49 1.51 1c15A12 ILE 37 HG13 -0.01 0.13 -0.02 -0.04 1.21 1.28 1c15A12 ILE 37 HG23 0.01 0.00 -0.02 -0.04 0.93 0.89 1c15A12 ILE 37 HD13 0.00 0.01 0.08 -0.04 0.88 0.92 1c15A12 SER 38 H 0.01 0.08 -0.13 -0.55 8.46 7.88 1c15A12 SER 38 HA 0.01 0.11 0.40 -0.75 4.49 4.26 1c15A12 SER 38 HB2 0.01 -0.03 0.06 -0.04 3.95 3.94 1c15A12 SER 38 HB3 0.01 0.07 -0.00 -0.04 3.93 3.96 1c15A12 GLU 39 H 0.01 0.12 -0.39 -0.55 8.60 7.80 1c15A12 GLU 39 HA 0.01 0.08 0.37 -0.75 4.29 3.99 1c15A12 GLU 39 HB2 0.01 -0.04 0.04 -0.04 2.09 2.07 1c15A12 GLU 39 HB3 0.01 0.17 -0.04 -0.04 1.99 2.09 1c15A12 GLU 39 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 1c15A12 GLU 39 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 1c15A12 GLU 40 H 0.01 0.21 -0.57 -0.55 8.60 7.71 1c15A12 GLU 40 HA 0.01 0.06 0.43 -0.75 4.29 4.04 1c15A12 GLU 40 HB2 0.01 0.04 0.04 -0.04 2.09 2.13 1c15A12 GLU 40 HB3 0.01 0.19 0.09 -0.04 1.99 2.24 1c15A12 GLU 40 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1c15A12 GLU 40 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 1c15A12 GLU 41 H 0.01 0.33 -0.24 -0.55 8.60 8.15 1c15A12 GLU 41 HA 0.01 0.05 0.39 -0.75 4.29 3.99 1c15A12 GLU 41 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1c15A12 GLU 41 HB3 0.01 0.12 0.10 -0.04 1.99 2.18 1c15A12 GLU 41 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 1c15A12 GLU 41 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1c15A12 LYS 42 H 0.01 0.26 -0.37 -0.55 8.42 7.77 1c15A12 LYS 42 HA 0.01 0.08 0.37 -0.75 4.32 4.02 1c15A12 LYS 42 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 1c15A12 LYS 42 HB3 0.01 0.08 0.06 -0.04 1.79 1.89 1c15A12 LYS 42 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.36 1c15A12 LYS 42 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 1c15A12 LYS 42 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1c15A12 LYS 42 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1c15A12 LYS 42 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1c15A12 LYS 42 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1c15A12 VAL 43 H 0.01 0.30 -0.25 -0.55 8.24 7.76 1c15A12 VAL 43 HA 0.01 -0.01 0.40 -0.75 4.13 3.77 1c15A12 VAL 43 HB 0.01 0.17 0.11 -0.04 2.12 2.37 1c15A12 VAL 43 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.90 1c15A12 VAL 43 HG23 0.01 0.07 0.08 -0.04 0.95 1.06 1c15A12 ARG 44 H 0.01 0.28 -0.48 -0.55 8.46 7.72 1c15A12 ARG 44 HA 0.01 -0.03 0.31 -0.75 4.34 3.88 1c15A12 ARG 44 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 1c15A12 ARG 44 HB3 0.01 0.18 0.04 -0.04 1.80 1.99 1c15A12 ARG 44 HG2 0.01 0.02 -0.07 -0.04 1.67 1.60 1c15A12 ARG 44 HG3 0.02 -0.05 0.06 -0.04 1.67 1.65 1c15A12 ARG 44 HD2 0.02 -0.05 0.00 -0.04 3.22 3.14 1c15A12 ARG 44 HD3 0.01 0.04 -0.00 -0.04 3.22 3.23 1c15A12 ASN 45 H 0.01 0.30 -0.55 -0.55 8.53 7.74 1c15A12 ASN 45 HA 0.01 0.16 0.69 -0.75 4.76 4.86 1c15A12 ASN 45 HB2 0.01 -0.04 -0.11 -0.04 2.88 2.69 1c15A12 ASN 45 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 1c15A12 ASN 45 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.93 1c15A12 ASN 45 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1c15A12 GLU 46 H 0.01 0.18 0.06 -0.55 8.60 8.29 1c15A12 GLU 46 HA 0.00 0.01 0.59 -0.75 4.29 4.14 1c15A12 GLU 46 HB2 0.00 -0.07 -0.08 -0.04 2.09 1.91 1c15A12 GLU 46 HB3 0.00 -0.05 0.09 -0.04 1.99 2.00 1c15A12 GLU 46 HG2 0.00 -0.03 -0.29 -0.04 2.34 1.99 1c15A12 GLU 46 HG3 0.00 -0.04 -0.11 -0.04 2.34 2.16 1c15A12 PRO 47 HA 0.00 0.03 0.40 -0.51 4.44 4.36 1c15A12 PRO 47 HB2 0.00 -0.06 -0.06 -0.04 2.28 2.12 1c15A12 PRO 47 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.95 1c15A12 PRO 47 HG2 0.00 0.11 -0.03 -0.04 2.03 2.07 1c15A12 PRO 47 HG3 0.00 -0.00 0.09 -0.04 2.03 2.09 1c15A12 PRO 47 HD2 0.01 0.26 0.18 -0.04 3.68 4.08 1c15A12 PRO 47 HD3 0.00 0.03 0.19 -0.04 3.65 3.83 1c15A12 THR 48 H 0.00 -0.15 0.16 -0.55 8.28 7.74 1c15A12 THR 48 HA 0.00 0.29 0.85 -0.75 4.39 4.78 1c15A12 THR 48 HB 0.00 -0.13 0.09 -0.04 4.32 4.24 1c15A12 THR 48 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 1c15A12 GLN 49 H 0.00 -0.09 0.17 -0.55 8.47 8.00 1c15A12 GLN 49 HA 0.00 0.26 0.61 -0.75 4.36 4.48 1c15A12 GLN 49 HB2 -0.00 0.00 0.19 -0.04 2.15 2.30 1c15A12 GLN 49 HB3 -0.00 -0.16 0.22 -0.04 2.02 2.04 1c15A12 GLN 49 HG2 0.00 0.07 0.00 -0.04 2.40 2.44 1c15A12 GLN 49 HG3 -0.00 0.05 0.06 -0.04 2.39 2.46 1c15A12 GLN 49 HE21 -0.00 0.06 0.06 -0.04 6.97 7.06 1c15A12 GLN 49 HE22 -0.00 0.00 0.07 -0.04 7.69 7.72 1c15A12 GLN 50 H -0.00 0.20 0.16 -0.55 8.47 8.29 1c15A12 GLN 50 HA 0.00 0.18 0.45 -0.75 4.36 4.24 1c15A12 GLN 50 HB2 -0.00 -0.01 0.14 -0.04 2.15 2.24 1c15A12 GLN 50 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1c15A12 GLN 50 HG2 0.00 0.06 0.05 -0.04 2.40 2.46 1c15A12 GLN 50 HG3 0.00 0.06 0.05 -0.04 2.39 2.46 1c15A12 GLN 50 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 1c15A12 GLN 50 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1c15A12 GLN 51 H -0.00 0.03 -0.47 -0.55 8.47 7.48 1c15A12 GLN 51 HA -0.01 0.05 0.32 -0.75 4.36 3.97 1c15A12 GLN 51 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.16 1c15A12 GLN 51 HB3 -0.00 0.02 -0.06 -0.04 2.02 1.93 1c15A12 GLN 51 HG2 -0.01 0.00 -0.01 -0.04 2.40 2.35 1c15A12 GLN 51 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 1c15A12 GLN 51 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1c15A12 GLN 51 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 1c15A12 ARG 52 H 0.00 0.30 -0.68 -0.55 8.46 7.53 1c15A12 ARG 52 HA 0.00 0.04 0.31 -0.75 4.34 3.93 1c15A12 ARG 52 HB2 0.00 0.07 -0.04 -0.04 1.90 1.89 1c15A12 ARG 52 HB3 0.01 -0.03 0.03 -0.04 1.80 1.76 1c15A12 ARG 52 HG2 0.01 -0.09 -0.27 -0.04 1.67 1.28 1c15A12 ARG 52 HG3 0.01 0.04 -0.00 -0.04 1.67 1.67 1c15A12 ARG 52 HD2 0.01 0.09 -0.06 -0.04 3.22 3.21 1c15A12 ARG 52 HD3 0.01 0.09 -0.10 -0.04 3.22 3.18 1c15A12 ALA 53 H 0.00 0.29 -0.16 -0.55 8.40 7.98 1c15A12 ALA 53 HA 0.01 0.01 0.48 -0.75 4.34 4.09 1c15A12 ALA 53 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 1c15A12 ALA 54 H -0.00 0.21 -0.01 -0.55 8.40 8.04 1c15A12 ALA 54 HA -0.01 0.03 0.36 -0.75 4.34 3.96 1c15A12 ALA 54 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 1c15A12 MET 55 H -0.01 0.64 -0.37 -0.55 8.47 8.18 1c15A12 MET 55 HA -0.01 -0.01 0.42 -0.75 4.52 4.17 1c15A12 MET 55 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.14 1c15A12 MET 55 HB3 -0.00 0.13 0.12 -0.04 2.03 2.23 1c15A12 MET 55 HG2 -0.01 -0.01 -0.20 -0.04 2.63 2.38 1c15A12 MET 55 HG3 -0.01 -0.04 0.02 -0.04 2.56 2.49 1c15A12 MET 55 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.01 1c15A12 LEU 56 H -0.00 0.51 -0.06 -0.55 8.37 8.27 1c15A12 LEU 56 HA -0.00 -0.02 0.39 -0.75 4.35 3.97 1c15A12 LEU 56 HB2 0.00 0.14 0.22 -0.04 1.64 1.97 1c15A12 LEU 56 HB3 0.00 0.06 0.17 -0.04 1.64 1.83 1c15A12 LEU 56 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1c15A12 LEU 56 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1c15A12 LEU 56 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1c15A12 ILE 57 H -0.02 0.46 -0.33 -0.55 8.25 7.82 1c15A12 ILE 57 HA -0.05 -0.02 0.37 -0.75 4.18 3.72 1c15A12 ILE 57 HB -0.03 0.19 0.10 -0.04 1.89 2.10 1c15A12 ILE 57 HG12 -0.01 0.25 -0.03 -0.04 1.49 1.66 1c15A12 ILE 57 HG13 0.00 -0.03 -0.03 -0.04 1.21 1.11 1c15A12 ILE 57 HG23 -0.07 -0.01 -0.05 -0.04 0.93 0.76 1c15A12 ILE 57 HD13 -0.02 -0.04 -0.08 -0.04 0.88 0.69 1c15A12 LYS 58 H -0.03 0.41 -0.27 -0.55 8.42 7.98 1c15A12 LYS 58 HA -0.06 0.01 0.40 -0.75 4.32 3.91 1c15A12 LYS 58 HB2 -0.03 0.15 0.23 -0.04 1.87 2.18 1c15A12 LYS 58 HB3 -0.03 0.00 0.03 -0.04 1.79 1.75 1c15A12 LYS 58 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 1c15A12 LYS 58 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 1c15A12 LYS 58 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1c15A12 LYS 58 HD3 -0.02 0.04 0.04 -0.04 1.68 1.69 1c15A12 LYS 58 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1c15A12 LYS 58 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1c15A12 MET 59 H -0.02 0.37 -0.16 -0.55 8.47 8.11 1c15A12 MET 59 HA -0.02 -0.00 0.30 -0.75 4.52 4.04 1c15A12 MET 59 HB2 0.00 0.24 0.14 -0.04 2.15 2.49 1c15A12 MET 59 HB3 0.01 -0.04 -0.03 -0.04 2.03 1.93 1c15A12 MET 59 HG2 0.00 -0.04 -0.01 -0.04 2.63 2.55 1c15A12 MET 59 HG3 -0.01 -0.03 0.01 -0.04 2.56 2.49 1c15A12 MET 59 HE3 -0.01 -0.03 -0.01 -0.04 2.10 2.01 1c15A12 ILE 60 H -0.03 0.32 -0.63 -0.55 8.25 7.36 1c15A12 ILE 60 HA 0.02 -0.00 0.37 -0.75 4.18 3.81 1c15A12 ILE 60 HB -0.09 0.23 0.19 -0.04 1.89 2.18 1c15A12 ILE 60 HG12 0.08 -0.06 0.00 -0.04 1.49 1.48 1c15A12 ILE 60 HG13 -0.00 0.21 0.08 -0.04 1.21 1.46 1c15A12 ILE 60 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.71 1c15A12 ILE 60 HD13 -0.09 -0.03 0.00 -0.04 0.88 0.73 1c15A12 LEU 61 H -0.09 0.36 0.01 -0.55 8.37 8.10 1c15A12 LEU 61 HA -0.11 0.07 0.50 -0.75 4.35 4.06 1c15A12 LEU 61 HB2 -0.13 0.08 0.14 -0.04 1.64 1.68 1c15A12 LEU 61 HB3 -0.13 -0.00 -0.07 -0.04 1.64 1.40 1c15A12 LEU 61 HG -0.31 -0.01 -0.01 -0.04 1.64 1.27 1c15A12 LEU 61 HD13 -0.22 0.01 0.04 -0.04 0.93 0.72 1c15A12 LEU 61 HD23 -0.19 0.01 -0.13 -0.04 0.89 0.53 1c15A12 LYS 62 H -0.06 0.82 -0.06 -0.55 8.42 8.56 1c15A12 LYS 62 HA -0.05 -0.03 0.28 -0.75 4.32 3.77 1c15A12 LYS 62 HB2 -0.03 0.02 -0.00 -0.04 1.87 1.81 1c15A12 LYS 62 HB3 -0.03 -0.06 -0.05 -0.04 1.79 1.62 1c15A12 LYS 62 HG2 -0.05 0.01 0.01 -0.04 1.46 1.39 1c15A12 LYS 62 HG3 -0.03 -0.14 -0.28 -0.04 1.46 0.97 1c15A12 LYS 62 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 1c15A12 LYS 62 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 1c15A12 LYS 62 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.85 1c15A12 LYS 62 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1c15A12 LYS 63 H -0.07 0.24 -0.71 -0.55 8.42 7.32 1c15A12 LYS 63 HA -0.03 0.00 0.47 -0.75 4.32 4.00 1c15A12 LYS 63 HB2 -0.04 0.08 0.09 -0.04 1.87 1.96 1c15A12 LYS 63 HB3 -0.13 -0.01 0.19 -0.04 1.79 1.81 1c15A12 LYS 63 HG2 -0.04 -0.08 -0.04 -0.04 1.46 1.27 1c15A12 LYS 63 HG3 -0.00 0.16 0.06 -0.04 1.46 1.64 1c15A12 LYS 63 HD2 -0.10 -0.11 0.11 -0.04 1.69 1.54 1c15A12 LYS 63 HD3 -0.19 -0.16 0.00 -0.04 1.68 1.29 1c15A12 LYS 63 HE2 -0.03 -0.10 -0.03 -0.04 2.99 2.79 1c15A12 LYS 63 HE3 0.03 0.34 0.16 -0.04 2.99 3.48 1c15A12 ASP 64 H -0.12 0.30 0.11 -0.55 8.40 8.13 1c15A12 ASP 64 HA -0.05 0.18 0.57 -0.75 4.63 4.57 1c15A12 ASP 64 HB2 -0.06 0.16 -0.40 -0.04 2.71 2.36 1c15A12 ASP 64 HB3 -0.09 -0.23 -0.01 -0.04 2.70 2.32 1c15A12 ASN 65 H -0.03 0.20 0.19 -0.55 8.53 8.34 1c15A12 ASN 65 HA -0.00 0.16 0.54 -0.75 4.76 4.71 1c15A12 ASN 65 HB2 -0.00 -0.01 0.17 -0.04 2.88 2.99 1c15A12 ASN 65 HB3 0.03 0.02 0.05 -0.04 2.79 2.85 1c15A12 ASN 65 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 1c15A12 ASN 65 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.69 1c15A12 ASP 66 H -0.03 0.12 -0.05 -0.55 8.40 7.88 1c15A12 ASP 66 HA 0.00 0.08 0.41 -0.75 4.63 4.37 1c15A12 ASP 66 HB2 -0.05 0.01 0.06 -0.04 2.71 2.70 1c15A12 ASP 66 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.70 1c15A12 SER 67 H -0.18 0.15 -0.43 -0.55 8.46 7.45 1c15A12 SER 67 HA -0.80 0.03 0.33 -0.75 4.49 3.29 1c15A12 SER 67 HB2 -0.84 -0.02 0.11 -0.04 3.95 3.16 1c15A12 SER 67 HB3 -0.34 0.26 0.14 -0.04 3.93 3.95 1c15A12 TYR 68 H 0.04 0.31 -0.54 -0.55 8.29 7.55 1c15A12 TYR 68 HA 0.02 0.05 0.45 -0.75 4.56 4.32 1c15A12 TYR 68 HB2 -0.07 0.02 0.09 -0.04 3.06 3.05 1c15A12 TYR 68 HB3 -0.03 0.21 0.17 -0.04 2.98 3.29 1c15A12 TYR 68 HD2 -0.02 -0.01 0.01 -0.04 7.15 7.08 1c15A12 TYR 68 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.73 1c15A12 VAL 69 H 0.03 0.30 -0.09 -0.55 8.24 7.94 1c15A12 VAL 69 HA -0.15 0.06 0.44 -0.75 4.13 3.73 1c15A12 VAL 69 HB 0.02 0.09 0.16 -0.04 2.12 2.36 1c15A12 VAL 69 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.91 1c15A12 VAL 69 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1c15A12 SER 70 H 0.10 0.50 -0.17 -0.55 8.46 8.34 1c15A12 SER 70 HA 0.12 0.04 0.40 -0.75 4.49 4.30 1c15A12 SER 70 HB2 0.20 0.02 0.04 -0.04 3.95 4.17 1c15A12 SER 70 HB3 0.39 0.09 0.09 -0.04 3.93 4.46 1c15A12 PHE 71 H 0.35 0.41 -0.31 -0.55 8.34 8.24 1c15A12 PHE 71 HA 0.15 0.00 0.35 -0.75 4.62 4.37 1c15A12 PHE 71 HB2 0.22 0.03 0.12 -0.04 3.15 3.48 1c15A12 PHE 71 HB3 0.14 0.20 0.17 -0.04 3.06 3.53 1c15A12 PHE 71 HD2 0.08 0.07 -0.03 -0.04 7.28 7.35 1c15A12 PHE 71 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.26 1c15A12 PHE 71 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.18 1c15A12 TYR 72 H 0.14 0.38 -0.40 -0.55 8.29 7.86 1c15A12 TYR 72 HA -0.50 -0.02 0.37 -0.75 4.56 3.66 1c15A12 TYR 72 HB2 -0.13 0.05 0.10 -0.04 3.06 3.04 1c15A12 TYR 72 HB3 -0.09 0.21 0.11 -0.04 2.98 3.18 1c15A12 TYR 72 HD2 -0.06 0.01 0.00 -0.04 7.15 7.06 1c15A12 TYR 72 HE2 -0.15 -0.02 -0.29 -0.04 6.85 6.35 1c15A12 ASN 73 H -0.02 0.36 -0.28 -0.55 8.53 8.05 1c15A12 ASN 73 HA -0.29 0.03 0.46 -0.75 4.76 4.21 1c15A12 ASN 73 HB2 -0.03 0.02 0.09 -0.04 2.88 2.92 1c15A12 ASN 73 HB3 -0.01 0.11 0.08 -0.04 2.79 2.94 1c15A12 ASN 73 HD21 -0.01 0.03 -0.14 -0.04 7.03 6.86 1c15A12 ASN 73 HD22 -0.09 -0.01 -0.05 -0.04 7.74 7.55 1c15A12 ALA 74 H -0.07 0.48 -0.26 -0.55 8.40 8.00 1c15A12 ALA 74 HA 0.07 0.05 0.41 -0.75 4.34 4.12 1c15A12 ALA 74 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 1c15A12 LEU 75 H -0.24 0.47 -0.19 -0.55 8.37 7.86 1c15A12 LEU 75 HA 0.09 0.06 0.51 -0.75 4.35 4.26 1c15A12 LEU 75 HB2 -0.31 0.18 0.12 -0.04 1.64 1.59 1c15A12 LEU 75 HB3 -0.01 -0.14 -0.01 -0.04 1.64 1.44 1c15A12 LEU 75 HG -0.29 0.06 -0.02 -0.04 1.64 1.36 1c15A12 LEU 75 HD13 -0.41 0.00 -0.06 -0.04 0.93 0.42 1c15A12 LEU 75 HD23 -0.43 -0.02 0.00 -0.04 0.89 0.40 1c15A12 LEU 76 H -0.20 0.42 -0.22 -0.55 8.37 7.82 1c15A12 LEU 76 HA -0.07 -0.16 0.28 -0.75 4.35 3.64 1c15A12 LEU 76 HB2 -0.26 0.13 0.06 -0.04 1.64 1.53 1c15A12 LEU 76 HB3 -0.21 -0.01 0.03 -0.04 1.64 1.41 1c15A12 LEU 76 HG -0.48 0.05 0.08 -0.04 1.64 1.25 1c15A12 LEU 76 HD13 -1.36 -0.04 -0.10 -0.04 0.93 -0.62 1c15A12 LEU 76 HD23 -0.22 -0.05 -0.06 -0.04 0.89 0.52 1c15A12 HIS 77 H 0.07 0.19 -0.87 -0.55 8.41 7.26 1c15A12 HIS 77 HA -0.03 0.03 0.35 -0.75 4.63 4.22 1c15A12 HIS 77 HB2 -0.01 0.15 0.12 -0.04 3.26 3.48 1c15A12 HIS 77 HB3 0.03 -0.00 0.01 -0.04 3.20 3.20 1c15A12 HIS 77 HD2 0.02 -0.01 0.00 -0.04 6.97 6.95 1c15A12 HIS 77 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.70 1c15A12 GLU 78 H 0.13 0.21 -0.33 -0.55 8.60 8.06 1c15A12 GLU 78 HA 0.02 0.18 0.77 -0.75 4.29 4.51 1c15A12 GLU 78 HB2 0.10 -0.04 0.21 -0.04 2.09 2.33 1c15A12 GLU 78 HB3 -0.08 0.00 0.05 -0.04 1.99 1.92 1c15A12 GLU 78 HG2 0.01 0.02 -0.20 -0.04 2.34 2.12 1c15A12 GLU 78 HG3 0.11 -0.03 0.00 -0.04 2.34 2.38 1c15A12 GLY 79 H -0.11 0.08 0.16 -0.55 8.43 8.01 1c15A12 GLY 79 HA2 -0.07 0.12 0.39 -0.51 4.01 3.94 1c15A12 GLY 79 HA3 -0.15 0.09 0.41 -0.51 4.01 3.85 1c15A12 TYR 80 H 0.04 0.43 0.15 -0.55 8.29 8.36 1c15A12 TYR 80 HA 0.01 0.19 0.71 -0.75 4.56 4.72 1c15A12 TYR 80 HB2 -0.04 0.20 0.05 -0.04 3.06 3.23 1c15A12 TYR 80 HB3 -0.01 -0.09 0.14 -0.04 2.98 2.98 1c15A12 TYR 80 HD2 0.03 0.01 0.12 -0.04 7.15 7.27 1c15A12 TYR 80 HE2 0.06 0.05 0.01 -0.04 6.85 6.93 1c15A12 LYS 81 H 0.00 0.19 -0.48 -0.55 8.42 7.57 1c15A12 LYS 81 HA -0.01 0.05 0.26 -0.75 4.32 3.88 1c15A12 LYS 81 HB2 -0.03 0.07 0.05 -0.04 1.87 1.91 1c15A12 LYS 81 HB3 -0.00 0.03 -0.03 -0.04 1.79 1.75 1c15A12 LYS 81 HG2 0.02 -0.00 -0.13 -0.04 1.46 1.31 1c15A12 LYS 81 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 1c15A12 LYS 81 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.64 1c15A12 LYS 81 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.57 1c15A12 LYS 81 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1c15A12 LYS 81 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1c15A12 ASP 82 H 0.06 0.11 -0.54 -0.55 8.40 7.48 1c15A12 ASP 82 HA 0.06 0.11 0.39 -0.75 4.63 4.44 1c15A12 ASP 82 HB2 0.08 -0.05 0.11 -0.04 2.71 2.81 1c15A12 ASP 82 HB3 0.07 0.06 -0.01 -0.04 2.70 2.78 1c15A12 LEU 83 H 0.17 0.10 -0.03 -0.55 8.37 8.06 1c15A12 LEU 83 HA 0.14 0.10 0.47 -0.75 4.35 4.31 1c15A12 LEU 83 HB2 0.21 0.00 0.13 -0.04 1.64 1.94 1c15A12 LEU 83 HB3 0.17 0.00 0.10 -0.04 1.64 1.87 1c15A12 LEU 83 HG 0.16 0.02 0.04 -0.04 1.64 1.83 1c15A12 LEU 83 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 1c15A12 LEU 83 HD23 0.20 -0.02 -0.16 -0.04 0.89 0.88 1c15A12 ALA 84 H 0.14 0.83 -0.00 -0.55 8.40 8.82 1c15A12 ALA 84 HA 0.12 0.02 0.36 -0.75 4.34 4.08 1c15A12 ALA 84 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1c15A12 ALA 85 H 0.15 0.45 -0.43 -0.55 8.40 8.03 1c15A12 ALA 85 HA 0.20 -0.03 0.38 -0.75 4.34 4.13 1c15A12 ALA 85 HB3 0.09 0.04 0.13 -0.04 1.41 1.63 1c15A12 LEU 86 H 0.13 0.32 -0.41 -0.55 8.37 7.87 1c15A12 LEU 86 HA 0.10 0.04 0.36 -0.75 4.35 4.08 1c15A12 LEU 86 HB2 0.13 0.04 0.16 -0.04 1.64 1.93 1c15A12 LEU 86 HB3 0.18 0.12 0.13 -0.04 1.64 2.03 1c15A12 LEU 86 HG 0.11 0.00 0.03 -0.04 1.64 1.75 1c15A12 LEU 86 HD13 0.10 -0.01 0.00 -0.04 0.93 0.97 1c15A12 LEU 86 HD23 0.26 -0.01 -0.19 -0.04 0.89 0.90 1c15A12 LEU 87 H 0.13 0.31 -0.25 -0.55 8.37 8.02 1c15A12 LEU 87 HA 0.07 0.06 0.38 -0.75 4.35 4.11 1c15A12 LEU 87 HB2 0.15 0.13 0.16 -0.04 1.64 2.04 1c15A12 LEU 87 HB3 0.18 -0.03 -0.03 -0.04 1.64 1.72 1c15A12 LEU 87 HG -0.16 -0.02 -0.06 -0.04 1.64 1.36 1c15A12 LEU 87 HD13 0.21 0.03 -0.01 -0.04 0.93 1.11 1c15A12 LEU 87 HD23 -0.53 -0.01 -0.03 -0.04 0.89 0.27 1c15A12 HIS 88 H 0.03 0.50 -0.07 -0.55 8.41 8.32 1c15A12 HIS 88 HA -0.33 -0.00 0.43 -0.75 4.63 3.98 1c15A12 HIS 88 HB2 -1.22 0.00 0.10 -0.04 3.26 2.11 1c15A12 HIS 88 HB3 -0.23 0.09 0.12 -0.04 3.20 3.14 1c15A12 HIS 88 HD2 -0.10 0.05 -0.20 -0.04 6.97 6.67 1c15A12 HIS 88 HE1 -0.11 -0.02 -0.00 -0.04 7.75 7.58 1c15A12 ASP 89 H 0.07 0.58 -0.30 -0.55 8.40 8.21 1c15A12 ASP 89 HA 0.06 -0.01 0.40 -0.75 4.63 4.33 1c15A12 ASP 89 HB2 0.07 0.15 0.13 -0.04 2.71 3.01 1c15A12 ASP 89 HB3 0.05 -0.03 0.05 -0.04 2.70 2.72 1c15A12 GLY 90 H 0.01 0.28 -0.73 -0.55 8.43 7.44 1c15A12 GLY 90 HA2 0.01 0.19 0.62 -0.51 4.01 4.31 1c15A12 GLY 90 HA3 0.03 -0.03 0.18 -0.51 4.01 3.68 1c15A12 ILE 91 H -0.10 0.28 -0.25 -0.55 8.25 7.63 1c15A12 ILE 91 HA 0.03 -0.03 0.46 -0.75 4.18 3.89 1c15A12 ILE 91 HB -0.38 0.24 0.25 -0.04 1.89 1.95 1c15A12 ILE 91 HG12 0.22 -0.07 0.02 -0.04 1.49 1.61 1c15A12 ILE 91 HG13 -0.02 0.30 0.03 -0.04 1.21 1.48 1c15A12 ILE 91 HG23 -0.16 -0.05 -0.08 -0.04 0.93 0.60 1c15A12 ILE 91 HD13 -0.57 -0.03 -0.03 -0.04 0.88 0.21 1c15A12 PRO 92 HA -0.05 0.01 0.40 -0.51 4.44 4.29 1c15A12 PRO 92 HB2 -0.03 -0.02 0.09 -0.04 2.28 2.28 1c15A12 PRO 92 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.99 1c15A12 PRO 92 HG2 -0.04 0.05 0.08 -0.04 2.03 2.07 1c15A12 PRO 92 HG3 -0.08 0.04 0.07 -0.04 2.03 2.03 1c15A12 PRO 92 HD2 -0.12 0.14 -0.18 -0.04 3.68 3.48 1c15A12 PRO 92 HD3 -0.30 0.07 0.16 -0.04 3.65 3.54 1c15A12 VAL 93 H -0.02 0.25 0.01 -0.55 8.24 7.93 1c15A12 VAL 93 HA -0.01 0.18 0.81 -0.75 4.13 4.36 1c15A12 VAL 93 HB -0.00 -0.06 0.01 -0.04 2.12 2.02 1c15A12 VAL 93 HG13 -0.00 -0.06 0.04 -0.04 0.97 0.90 1c15A12 VAL 93 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.73 1c15A12 VAL 94 H -0.00 0.07 0.11 -0.55 8.24 7.87 1c15A12 VAL 94 HA 0.01 0.35 0.75 -0.75 4.13 4.49 1c15A12 VAL 94 HB 0.00 -0.07 0.01 -0.04 2.12 2.03 1c15A12 VAL 94 HG13 0.01 0.01 -0.01 -0.04 0.97 0.95 1c15A12 VAL 94 HG23 0.01 0.04 -0.16 -0.04 0.95 0.79 1c15A12 SER 95 H 0.00 -0.08 0.01 -0.55 8.46 7.85 1c15A12 SER 95 HA 0.01 0.09 0.38 -0.75 4.49 4.20 1c15A12 SER 95 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 1c15A12 SER 95 HB3 0.00 -0.14 0.12 -0.04 3.93 3.87 1c15A12 SER 96 H 0.01 -0.10 -0.23 -0.55 8.46 7.59 1c15A12 SER 96 HA 0.01 0.26 0.79 -0.75 4.49 4.80 1c15A12 SER 96 HB2 0.01 0.06 -0.16 -0.04 3.95 3.81 1c15A12 SER 96 HB3 0.01 -0.17 0.08 -0.04 3.93 3.80 1c15A12 SER 97 H 0.01 0.03 -0.01 -0.55 8.46 7.94 1c15A12 SER 97 HA 0.02 0.33 0.71 -0.75 4.49 4.80 1c15A12 SER 97 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1c15A12 SER 97 HB3 0.02 0.03 0.05 -0.04 3.93 3.99