============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 2 1.040 -6.748 5.869 -7.618 -99.200 -91.000 TRP6 2 1.020 -5.551 3.949 -6.815 -99.200 -91.000 PHE 5 1.000 -4.873 4.609 0.197 -99.200 -91.000 HIS 9 0.900 -1.121 4.905 1.942 -99.200 -91.000 PHE 27 1.000 6.575 7.094 2.706 -99.200 -91.000 PHE 35 1.000 6.271 0.832 0.570 -99.200 -91.000 TYR 37 0.840 3.569 -6.320 -7.909 -99.200 -91.000 PHE 62 1.000 -5.306 -8.197 -3.138 -99.200 -91.000 HIS 75 0.900 20.383 -0.354 4.195 -99.200 -91.000 TYR 76 0.840 14.526 2.652 5.331 -99.200 -91.000 HIS 96 0.900 -9.173 7.408 5.185 -99.200 -91.000 PHE 97 1.000 -2.501 0.087 4.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z5fA12 ASP 2 H -0.02 0.22 0.04 -0.55 8.40 8.10 1z5fA12 ASP 2 HA 0.02 -0.03 0.23 -0.75 4.63 4.09 1z5fA12 ASP 2 HB2 -0.02 0.01 0.14 -0.04 2.71 2.79 1z5fA12 ASP 2 HB3 -0.01 -0.17 0.03 -0.04 2.70 2.52 1z5fA12 TRP 3 H 0.20 0.18 0.02 -0.55 7.97 7.82 1z5fA12 TRP 3 HA 0.05 0.30 0.34 -0.75 4.62 4.56 1z5fA12 TRP 3 HB2 -0.03 0.07 0.00 -0.04 3.23 3.24 1z5fA12 TRP 3 HB3 -0.01 -0.09 0.05 -0.04 3.23 3.14 1z5fA12 TRP 3 HD1 0.00 -0.03 -0.07 -0.04 7.22 7.08 1z5fA12 TRP 3 HE1 0.01 -0.03 -0.04 -0.04 10.20 10.11 1z5fA12 TRP 3 HE3 0.21 0.19 0.02 -0.04 7.59 7.97 1z5fA12 TRP 3 HZ2 0.03 -0.09 0.03 -0.04 7.44 7.36 1z5fA12 TRP 3 HZ3 0.19 0.05 -0.12 -0.04 7.13 7.21 1z5fA12 TRP 3 HH2 0.05 0.02 -0.02 -0.04 7.19 7.19 1z5fA12 GLU 4 H -0.02 -0.09 -0.83 -0.55 8.60 7.11 1z5fA12 GLU 4 HA -0.50 0.13 0.39 -0.75 4.29 3.56 1z5fA12 GLU 4 HB2 -0.10 -0.14 0.15 -0.04 2.09 1.97 1z5fA12 GLU 4 HB3 -0.15 0.07 0.05 -0.04 1.99 1.92 1z5fA12 GLU 4 HG2 -0.13 0.06 -0.03 -0.04 2.34 2.20 1z5fA12 GLU 4 HG3 -0.03 -0.07 -0.02 -0.04 2.34 2.18 1z5fA12 THR 5 H -0.11 0.10 0.09 -0.55 8.28 7.81 1z5fA12 THR 5 HA -0.16 0.04 0.43 -0.75 4.39 3.95 1z5fA12 THR 5 HB -0.10 0.01 0.17 -0.04 4.32 4.37 1z5fA12 THR 5 HG23 -0.06 0.04 0.11 -0.04 1.22 1.28 1z5fA12 PHE 6 H 0.00 0.48 -0.18 -0.55 8.34 8.09 1z5fA12 PHE 6 HA -0.55 -0.03 0.31 -0.75 4.62 3.60 1z5fA12 PHE 6 HB2 -0.08 -0.12 -0.06 -0.04 3.15 2.86 1z5fA12 PHE 6 HB3 0.08 0.10 -0.15 -0.04 3.06 3.05 1z5fA12 PHE 6 HD2 0.15 0.04 -0.18 -0.04 7.28 7.25 1z5fA12 PHE 6 HE2 0.40 -0.07 -0.24 -0.04 7.38 7.42 1z5fA12 PHE 6 HZ 0.48 0.06 -0.71 -0.04 7.32 7.11 1z5fA12 GLN 7 H -0.31 0.46 -0.81 -0.55 8.47 7.26 1z5fA12 GLN 7 HA -0.29 0.02 0.64 -0.75 4.36 3.98 1z5fA12 GLN 7 HB2 -2.64 -0.03 0.16 -0.04 2.15 -0.41 1z5fA12 GLN 7 HB3 -0.98 0.12 0.30 -0.04 2.02 1.41 1z5fA12 GLN 7 HG2 -0.41 -0.02 -0.14 -0.04 2.40 1.79 1z5fA12 GLN 7 HG3 -0.40 -0.03 0.11 -0.04 2.39 2.03 1z5fA12 GLN 7 HE21 -0.98 0.07 0.00 -0.04 6.97 6.02 1z5fA12 GLN 7 HE22 -0.32 -0.10 -0.02 -0.04 7.69 7.21 1z5fA12 LYS 8 H -0.25 0.39 0.06 -0.55 8.42 8.06 1z5fA12 LYS 8 HA -0.12 0.12 0.74 -0.75 4.32 4.31 1z5fA12 LYS 8 HB2 -0.14 -0.06 0.19 -0.04 1.87 1.81 1z5fA12 LYS 8 HB3 -0.09 -0.05 0.06 -0.04 1.79 1.66 1z5fA12 LYS 8 HG2 -0.19 0.03 -0.13 -0.04 1.46 1.13 1z5fA12 LYS 8 HG3 -0.21 0.07 -0.29 -0.04 1.46 0.99 1z5fA12 LYS 8 HD2 -0.11 -0.05 -0.05 -0.04 1.69 1.44 1z5fA12 LYS 8 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.52 1z5fA12 LYS 8 HE2 -0.10 -0.02 -0.05 -0.04 2.99 2.78 1z5fA12 LYS 8 HE3 -0.12 0.02 -0.06 -0.04 2.99 2.79 1z5fA12 LYS 9 H -0.18 0.55 0.19 -0.55 8.42 8.43 1z5fA12 LYS 9 HA 0.19 0.12 0.70 -0.75 4.32 4.59 1z5fA12 LYS 9 HB2 0.14 0.04 -0.01 -0.04 1.87 2.00 1z5fA12 LYS 9 HB3 -0.17 -0.07 0.05 -0.04 1.79 1.56 1z5fA12 LYS 9 HG2 -0.25 -0.00 0.00 -0.04 1.46 1.17 1z5fA12 LYS 9 HG3 -0.52 -0.10 0.07 -0.04 1.46 0.87 1z5fA12 LYS 9 HD2 0.05 0.05 -0.05 -0.04 1.69 1.70 1z5fA12 LYS 9 HD3 -0.20 -0.01 -0.02 -0.04 1.68 1.40 1z5fA12 LYS 9 HE2 -0.23 -0.12 -0.16 -0.04 2.99 2.44 1z5fA12 LYS 9 HE3 -0.95 0.02 -0.08 -0.04 2.99 1.94 1z5fA12 HIS 10 H -0.27 0.17 -0.02 -0.55 8.41 7.75 1z5fA12 HIS 10 HA -0.30 0.22 0.68 -0.75 4.63 4.47 1z5fA12 HIS 10 HB2 -0.80 0.33 0.11 -0.04 3.26 2.86 1z5fA12 HIS 10 HB3 -0.67 -0.08 0.09 -0.04 3.20 2.50 1z5fA12 HIS 10 HD2 -0.20 -0.03 -0.38 -0.04 6.97 6.32 1z5fA12 HIS 10 HE1 0.21 -0.04 0.01 -0.04 7.75 7.89 1z5fA12 LEU 11 H 0.00 0.12 -0.63 -0.55 8.37 7.32 1z5fA12 LEU 11 HA 0.11 -0.05 1.04 -0.75 4.35 4.70 1z5fA12 LEU 11 HB2 -0.03 0.02 0.13 -0.04 1.64 1.72 1z5fA12 LEU 11 HB3 0.03 0.04 0.07 -0.04 1.64 1.75 1z5fA12 LEU 11 HG 0.13 0.12 0.17 -0.04 1.64 2.01 1z5fA12 LEU 11 HD13 0.13 0.07 -0.24 -0.04 0.93 0.85 1z5fA12 LEU 11 HD23 0.29 -0.01 -0.02 -0.04 0.89 1.11 1z5fA12 THR 12 H 0.10 0.39 0.26 -0.55 8.28 8.47 1z5fA12 THR 12 HA -0.01 0.26 0.82 -0.75 4.39 4.70 1z5fA12 THR 12 HB -0.21 0.13 -0.12 -0.04 4.32 4.08 1z5fA12 THR 12 HG23 0.00 0.08 -0.11 -0.04 1.22 1.15 1z5fA12 ASP 13 H 0.01 0.10 0.13 -0.55 8.40 8.09 1z5fA12 ASP 13 HA 0.12 0.25 0.88 -0.75 4.63 5.12 1z5fA12 ASP 13 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 1z5fA12 ASP 13 HB3 0.06 -0.00 0.17 -0.04 2.70 2.88 1z5fA12 THR 14 H 0.11 0.17 -0.05 -0.55 8.28 7.97 1z5fA12 THR 14 HA -0.09 0.17 0.60 -0.75 4.39 4.32 1z5fA12 THR 14 HB -0.02 0.14 -0.27 -0.04 4.32 4.13 1z5fA12 THR 14 HG23 -0.10 -0.03 -0.38 -0.04 1.22 0.67 1z5fA12 LYS 15 H -0.53 0.20 0.07 -0.55 8.42 7.60 1z5fA12 LYS 15 HA -0.32 0.15 0.41 -0.75 4.32 3.80 1z5fA12 LYS 15 HB2 -0.26 0.00 0.00 -0.04 1.87 1.58 1z5fA12 LYS 15 HB3 -0.20 0.03 0.01 -0.04 1.79 1.59 1z5fA12 LYS 15 HG2 -0.75 0.08 -0.03 -0.04 1.46 0.71 1z5fA12 LYS 15 HG3 -1.15 -0.07 0.03 -0.04 1.46 0.22 1z5fA12 LYS 15 HD2 -0.20 -0.00 -0.01 -0.04 1.69 1.44 1z5fA12 LYS 15 HD3 -0.14 0.01 -0.02 -0.04 1.68 1.49 1z5fA12 LYS 15 HE2 0.07 0.03 -0.01 -0.04 2.99 3.03 1z5fA12 LYS 15 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.86 1z5fA12 LYS 16 H -0.17 0.00 -0.39 -0.55 8.42 7.31 1z5fA12 LYS 16 HA -0.09 0.21 0.81 -0.75 4.32 4.48 1z5fA12 LYS 16 HB2 -0.07 0.06 0.12 -0.04 1.87 1.93 1z5fA12 LYS 16 HB3 -0.08 0.02 -0.06 -0.04 1.79 1.64 1z5fA12 LYS 16 HG2 -0.11 -0.15 0.01 -0.04 1.46 1.17 1z5fA12 LYS 16 HG3 -0.08 0.02 0.05 -0.04 1.46 1.42 1z5fA12 LYS 16 HD2 -0.05 0.04 0.00 -0.04 1.69 1.64 1z5fA12 LYS 16 HD3 -0.07 -0.00 -0.03 -0.04 1.68 1.54 1z5fA12 LYS 16 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1z5fA12 LYS 16 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1z5fA12 VAL 17 H -0.17 0.23 -0.34 -0.55 8.24 7.41 1z5fA12 VAL 17 HA -0.16 0.02 0.23 -0.75 4.13 3.46 1z5fA12 VAL 17 HB -0.41 -0.06 -0.04 -0.04 2.12 1.56 1z5fA12 VAL 17 HG13 -0.37 0.03 -0.06 -0.04 0.97 0.53 1z5fA12 VAL 17 HG23 -0.48 -0.02 -0.28 -0.04 0.95 0.13 1z5fA12 LYS 18 H -0.17 0.15 0.01 -0.55 8.42 7.86 1z5fA12 LYS 18 HA -0.09 0.28 0.75 -0.75 4.32 4.51 1z5fA12 LYS 18 HB2 -0.06 -0.06 0.18 -0.04 1.87 1.89 1z5fA12 LYS 18 HB3 -0.06 0.13 0.07 -0.04 1.79 1.89 1z5fA12 LYS 18 HG2 -0.10 0.02 0.10 -0.04 1.46 1.44 1z5fA12 LYS 18 HG3 -0.10 -0.16 0.10 -0.04 1.46 1.26 1z5fA12 LYS 18 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 1z5fA12 LYS 18 HD3 -0.04 0.01 0.04 -0.04 1.68 1.64 1z5fA12 LYS 18 HE2 -0.04 0.03 0.00 -0.04 2.99 2.95 1z5fA12 LYS 18 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 1z5fA12 CYS 19 H -0.14 0.48 -0.47 -0.55 8.50 7.82 1z5fA12 CYS 19 HA -0.23 0.05 0.06 -0.75 4.58 3.71 1z5fA12 CYS 19 HB2 -0.06 0.03 -0.16 -0.04 2.97 2.74 1z5fA12 CYS 19 HB3 -0.23 0.03 -0.25 -0.04 2.97 2.48 1z5fA12 ASP 20 H -0.05 0.05 -0.68 -0.55 8.40 7.17 1z5fA12 ASP 20 HA 0.19 0.09 0.28 -0.75 4.63 4.44 1z5fA12 ASP 20 HB2 -0.05 0.01 0.07 -0.04 2.71 2.70 1z5fA12 ASP 20 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.63 1z5fA12 VAL 21 H -0.05 0.66 -0.11 -0.55 8.24 8.19 1z5fA12 VAL 21 HA 0.01 0.18 0.78 -0.75 4.13 4.35 1z5fA12 VAL 21 HB -0.03 -0.00 -0.01 -0.04 2.12 2.04 1z5fA12 VAL 21 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1z5fA12 VAL 21 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 1z5fA12 GLU 22 H -0.12 0.53 -0.13 -0.55 8.60 8.34 1z5fA12 GLU 22 HA -0.03 0.07 0.24 -0.75 4.29 3.81 1z5fA12 GLU 22 HB2 -0.27 -0.17 -0.47 -0.04 2.09 1.14 1z5fA12 GLU 22 HB3 -0.23 0.06 -0.23 -0.04 1.99 1.54 1z5fA12 GLU 22 HG2 -1.13 -0.02 -0.15 -0.04 2.34 1.01 1z5fA12 GLU 22 HG3 -0.17 0.16 0.01 -0.04 2.34 2.30 1z5fA12 MET 23 H -0.14 -0.04 -1.48 -0.55 8.47 6.26 1z5fA12 MET 23 HA -0.43 0.17 0.75 -0.75 4.52 4.26 1z5fA12 MET 23 HB2 -0.83 0.18 -0.16 -0.04 2.15 1.30 1z5fA12 MET 23 HB3 -0.47 -0.06 -0.27 -0.04 2.03 1.19 1z5fA12 MET 23 HG2 -0.61 0.10 -0.31 -0.04 2.63 1.77 1z5fA12 MET 23 HG3 -0.60 -0.09 -0.42 -0.04 2.56 1.42 1z5fA12 MET 23 HE3 -0.21 0.02 -0.53 -0.04 2.10 1.33 1z5fA12 ALA 24 H -0.01 0.31 -0.07 -0.55 8.40 8.09 1z5fA12 ALA 24 HA 0.11 -0.02 0.54 -0.75 4.34 4.21 1z5fA12 ALA 24 HB3 0.10 0.00 0.26 -0.04 1.41 1.73 1z5fA12 LYS 25 H 0.10 0.06 -1.11 -0.55 8.42 6.92 1z5fA12 LYS 25 HA 0.06 0.05 0.31 -0.75 4.32 3.99 1z5fA12 LYS 25 HB2 0.29 0.10 -0.08 -0.04 1.87 2.14 1z5fA12 LYS 25 HB3 0.10 -0.38 0.17 -0.04 1.79 1.63 1z5fA12 LYS 25 HG2 0.06 -0.07 0.02 -0.04 1.46 1.42 1z5fA12 LYS 25 HG3 0.06 0.07 -0.02 -0.04 1.46 1.53 1z5fA12 LYS 25 HD2 0.07 -0.11 -0.16 -0.04 1.69 1.46 1z5fA12 LYS 25 HD3 0.21 0.08 -0.12 -0.04 1.68 1.81 1z5fA12 LYS 25 HE2 0.33 0.14 -0.01 -0.04 2.99 3.41 1z5fA12 LYS 25 HE3 0.21 -0.14 -0.04 -0.04 2.99 2.99 1z5fA12 ALA 26 H 0.03 0.11 0.17 -0.55 8.40 8.17 1z5fA12 ALA 26 HA 0.03 0.27 0.82 -0.75 4.34 4.71 1z5fA12 ALA 26 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1z5fA12 LEU 27 H -0.02 -0.01 0.02 -0.55 8.37 7.82 1z5fA12 LEU 27 HA -0.11 0.23 0.71 -0.75 4.35 4.42 1z5fA12 LEU 27 HB2 -0.25 0.03 0.12 -0.04 1.64 1.50 1z5fA12 LEU 27 HB3 -0.13 -0.04 0.04 -0.04 1.64 1.46 1z5fA12 LEU 27 HG -0.26 -0.07 -0.10 -0.04 1.64 1.18 1z5fA12 LEU 27 HD13 -1.00 0.03 -0.15 -0.04 0.93 -0.24 1z5fA12 LEU 27 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.72 1z5fA12 PHE 28 H 0.08 -0.10 -0.45 -0.55 8.34 7.31 1z5fA12 PHE 28 HA -0.00 0.22 0.84 -0.75 4.62 4.92 1z5fA12 PHE 28 HB2 -0.01 -0.03 0.04 -0.04 3.15 3.11 1z5fA12 PHE 28 HB3 -0.01 -0.08 -0.00 -0.04 3.06 2.92 1z5fA12 PHE 28 HD2 -0.01 -0.07 -0.01 -0.04 7.28 7.15 1z5fA12 PHE 28 HE2 -0.00 -0.00 0.05 -0.04 7.38 7.38 1z5fA12 PHE 28 HZ -0.06 0.07 0.01 -0.04 7.32 7.30 1z5fA12 ASP 29 H 0.15 0.05 -0.18 -0.55 8.40 7.87 1z5fA12 ASP 29 HA 0.08 0.07 0.25 -0.75 4.63 4.27 1z5fA12 ASP 29 HB2 0.06 -0.06 -0.52 -0.04 2.71 2.15 1z5fA12 ASP 29 HB3 0.08 0.09 0.29 -0.04 2.70 3.12 1z5fA12 CYS 30 H 0.13 0.26 0.03 -0.55 8.50 8.38 1z5fA12 CYS 30 HA 0.19 -0.13 -0.12 -0.75 4.58 3.77 1z5fA12 CYS 30 HB2 0.12 -0.07 0.01 -0.04 2.97 2.99 1z5fA12 CYS 30 HB3 0.10 0.13 -0.12 -0.04 2.97 3.03 1z5fA12 LYS 31 H 0.09 -0.02 -0.41 -0.55 8.42 7.52 1z5fA12 LYS 31 HA 0.09 0.15 0.28 -0.75 4.32 4.09 1z5fA12 LYS 31 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.88 1z5fA12 LYS 31 HB3 0.07 -0.02 0.17 -0.04 1.79 1.96 1z5fA12 LYS 31 HG2 0.16 0.08 -0.29 -0.04 1.46 1.38 1z5fA12 LYS 31 HG3 0.09 -0.06 -0.01 -0.04 1.46 1.44 1z5fA12 LYS 31 HD2 0.12 -0.02 0.05 -0.04 1.69 1.81 1z5fA12 LYS 31 HD3 0.29 0.08 0.13 -0.04 1.68 2.14 1z5fA12 LYS 31 HE2 0.19 0.01 0.10 -0.04 2.99 3.25 1z5fA12 LYS 31 HE3 0.08 -0.06 0.10 -0.04 2.99 3.06 1z5fA12 LYS 32 H 0.06 -0.02 0.16 -0.55 8.42 8.06 1z5fA12 LYS 32 HA 0.19 0.25 0.80 -0.75 4.32 4.81 1z5fA12 LYS 32 HB2 0.06 0.00 0.07 -0.04 1.87 1.95 1z5fA12 LYS 32 HB3 0.06 0.08 -0.08 -0.04 1.79 1.82 1z5fA12 LYS 32 HG2 0.04 -0.08 0.13 -0.04 1.46 1.51 1z5fA12 LYS 32 HG3 0.03 0.01 -0.12 -0.04 1.46 1.35 1z5fA12 LYS 32 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1z5fA12 LYS 32 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 1z5fA12 LYS 32 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1z5fA12 LYS 32 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 1z5fA12 THR 33 H 0.01 -0.01 0.21 -0.55 8.28 7.94 1z5fA12 THR 33 HA -0.01 0.26 0.85 -0.75 4.39 4.74 1z5fA12 THR 33 HB -0.03 -0.03 0.04 -0.04 4.32 4.26 1z5fA12 THR 33 HG23 -0.03 0.02 0.08 -0.04 1.22 1.24 1z5fA12 ASN 34 H -0.14 0.54 0.29 -0.55 8.53 8.68 1z5fA12 ASN 34 HA -0.40 0.13 0.66 -0.75 4.76 4.39 1z5fA12 ASN 34 HB2 -0.47 -0.01 -0.42 -0.04 2.88 1.93 1z5fA12 ASN 34 HB3 -0.29 -0.14 -0.13 -0.04 2.79 2.19 1z5fA12 ASN 34 HD21 -2.88 0.04 0.06 -0.04 7.03 4.21 1z5fA12 ASN 34 HD22 -1.44 -0.09 0.01 -0.04 7.74 6.17 1z5fA12 THR 35 H -0.83 0.27 0.21 -0.55 8.28 7.38 1z5fA12 THR 35 HA -0.36 0.20 0.97 -0.75 4.39 4.44 1z5fA12 THR 35 HB -0.24 -0.08 -0.16 -0.04 4.32 3.80 1z5fA12 THR 35 HG23 -0.53 0.00 -0.16 -0.04 1.22 0.49 1z5fA12 PHE 36 H 0.05 0.49 0.29 -0.55 8.34 8.62 1z5fA12 PHE 36 HA -0.20 0.25 0.67 -0.75 4.62 4.59 1z5fA12 PHE 36 HB2 -0.03 -0.12 -0.20 -0.04 3.15 2.76 1z5fA12 PHE 36 HB3 -0.05 0.04 -0.38 -0.04 3.06 2.63 1z5fA12 PHE 36 HD2 -0.06 0.34 -0.18 -0.04 7.28 7.35 1z5fA12 PHE 36 HE2 -0.20 0.01 -0.22 -0.04 7.38 6.93 1z5fA12 PHE 36 HZ -0.36 -0.05 -0.28 -0.04 7.32 6.59 1z5fA12 ILE 37 H 0.15 0.45 0.40 -0.55 8.25 8.70 1z5fA12 ILE 37 HA 0.17 0.13 1.00 -0.75 4.18 4.73 1z5fA12 ILE 37 HB 0.12 0.00 0.11 -0.04 1.89 2.08 1z5fA12 ILE 37 HG12 0.15 -0.02 -0.12 -0.04 1.49 1.46 1z5fA12 ILE 37 HG13 0.03 -0.01 -0.55 -0.04 1.21 0.64 1z5fA12 ILE 37 HG23 0.12 -0.02 -0.20 -0.04 0.93 0.78 1z5fA12 ILE 37 HD13 0.16 0.00 -0.11 -0.04 0.88 0.89 1z5fA12 TYR 38 H 0.27 0.42 0.22 -0.55 8.29 8.65 1z5fA12 TYR 38 HA 0.07 0.09 0.72 -0.75 4.56 4.69 1z5fA12 TYR 38 HB2 0.05 -0.02 -0.04 -0.04 3.06 3.01 1z5fA12 TYR 38 HB3 0.09 0.25 0.29 -0.04 2.98 3.56 1z5fA12 TYR 38 HD2 0.03 0.00 -0.19 -0.04 7.15 6.96 1z5fA12 TYR 38 HE2 0.02 0.09 -0.36 -0.04 6.85 6.56 1z5fA12 ALA 39 H -0.08 0.42 0.16 -0.55 8.40 8.36 1z5fA12 ALA 39 HA -0.20 0.04 0.58 -0.75 4.34 4.00 1z5fA12 ALA 39 HB3 0.13 0.02 -0.14 -0.04 1.41 1.38 1z5fA12 LEU 40 H -0.05 0.09 0.13 -0.55 8.37 7.99 1z5fA12 LEU 40 HA -0.01 0.23 0.64 -0.75 4.35 4.47 1z5fA12 LEU 40 HB2 0.00 0.06 0.13 -0.04 1.64 1.80 1z5fA12 LEU 40 HB3 -0.04 0.03 0.13 -0.04 1.64 1.72 1z5fA12 LEU 40 HG 0.03 -0.14 -0.03 -0.04 1.64 1.45 1z5fA12 LEU 40 HD13 0.04 0.01 -0.06 -0.04 0.93 0.87 1z5fA12 LEU 40 HD23 0.01 0.04 0.02 -0.04 0.89 0.92 1z5fA12 PRO 41 HA 0.37 0.14 0.39 -0.51 4.44 4.83 1z5fA12 PRO 41 HB2 0.23 0.04 0.02 -0.04 2.28 2.53 1z5fA12 PRO 41 HB3 0.33 0.12 0.12 -0.04 2.02 2.55 1z5fA12 PRO 41 HG2 0.09 -0.06 0.15 -0.04 2.03 2.17 1z5fA12 PRO 41 HG3 0.09 0.12 0.12 -0.04 2.03 2.32 1z5fA12 PRO 41 HD2 0.05 0.06 0.27 -0.04 3.68 4.02 1z5fA12 PRO 41 HD3 0.08 0.29 0.25 -0.04 3.65 4.22 1z5fA12 GLY 42 H 0.08 0.17 -0.03 -0.55 8.43 8.10 1z5fA12 GLY 42 HA2 0.02 0.09 0.32 -0.51 4.01 3.93 1z5fA12 GLY 42 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 1z5fA12 ARG 43 H 0.03 0.05 -0.43 -0.55 8.46 7.55 1z5fA12 ARG 43 HA 0.02 0.07 0.40 -0.75 4.34 4.07 1z5fA12 ARG 43 HB2 0.03 -0.06 0.07 -0.04 1.90 1.90 1z5fA12 ARG 43 HB3 0.06 0.11 0.04 -0.04 1.80 1.97 1z5fA12 ARG 43 HG2 0.10 0.03 -0.03 -0.04 1.67 1.72 1z5fA12 ARG 43 HG3 0.05 0.00 0.06 -0.04 1.67 1.74 1z5fA12 ARG 43 HD2 0.14 -0.01 0.01 -0.04 3.22 3.32 1z5fA12 ARG 43 HD3 0.11 0.02 0.01 -0.04 3.22 3.33 1z5fA12 VAL 44 H 0.03 0.33 -0.24 -0.55 8.24 7.81 1z5fA12 VAL 44 HA -0.06 0.05 0.47 -0.75 4.13 3.83 1z5fA12 VAL 44 HB 0.02 0.00 0.20 -0.04 2.12 2.31 1z5fA12 VAL 44 HG13 -0.27 -0.00 -0.14 -0.04 0.97 0.51 1z5fA12 VAL 44 HG23 0.15 0.02 -0.14 -0.04 0.95 0.94 1z5fA12 LYS 45 H -0.22 0.63 0.09 -0.55 8.42 8.37 1z5fA12 LYS 45 HA -0.50 0.04 0.36 -0.75 4.32 3.46 1z5fA12 LYS 45 HB2 -0.29 0.05 0.06 -0.04 1.87 1.66 1z5fA12 LYS 45 HB3 -0.49 -0.06 0.07 -0.04 1.79 1.28 1z5fA12 LYS 45 HG2 -0.08 0.13 0.06 -0.04 1.46 1.53 1z5fA12 LYS 45 HG3 -0.09 0.04 -0.27 -0.04 1.46 1.10 1z5fA12 LYS 45 HD2 0.08 -0.06 -0.17 -0.04 1.69 1.50 1z5fA12 LYS 45 HD3 0.02 -0.07 -0.09 -0.04 1.68 1.50 1z5fA12 LYS 45 HE2 -0.05 0.05 -0.05 -0.04 2.99 2.90 1z5fA12 LYS 45 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 1z5fA12 ALA 46 H -0.10 0.21 -0.75 -0.55 8.40 7.21 1z5fA12 ALA 46 HA -0.06 0.01 0.37 -0.75 4.34 3.91 1z5fA12 ALA 46 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 1z5fA12 LEU 47 H -0.06 0.44 -0.13 -0.55 8.37 8.08 1z5fA12 LEU 47 HA -0.02 -0.00 0.37 -0.75 4.35 3.94 1z5fA12 LEU 47 HB2 -0.07 0.11 0.06 -0.04 1.64 1.70 1z5fA12 LEU 47 HB3 -0.03 -0.06 0.08 -0.04 1.64 1.58 1z5fA12 LEU 47 HG 0.01 0.16 0.19 -0.04 1.64 1.96 1z5fA12 LEU 47 HD13 0.03 -0.04 0.03 -0.04 0.93 0.91 1z5fA12 LEU 47 HD23 0.06 -0.03 0.04 -0.04 0.89 0.92 1z5fA12 CYS 48 H -0.13 0.18 -1.07 -0.55 8.50 6.94 1z5fA12 CYS 48 HA -0.08 0.12 0.60 -0.75 4.58 4.46 1z5fA12 CYS 48 HB2 -0.23 0.10 -0.06 -0.04 2.97 2.74 1z5fA12 CYS 48 HB3 -0.15 -0.22 -0.14 -0.04 2.97 2.41 1z5fA12 LYS 49 H -0.06 0.31 -0.53 -0.55 8.42 7.59 1z5fA12 LYS 49 HA -0.05 0.12 0.95 -0.75 4.32 4.59 1z5fA12 LYS 49 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.84 1z5fA12 LYS 49 HB3 -0.04 0.21 0.14 -0.04 1.79 2.06 1z5fA12 LYS 49 HG2 -0.02 -0.01 -0.29 -0.04 1.46 1.09 1z5fA12 LYS 49 HG3 -0.03 -0.12 0.02 -0.04 1.46 1.29 1z5fA12 LYS 49 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1z5fA12 LYS 49 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 1z5fA12 LYS 49 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1z5fA12 LYS 49 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1z5fA12 ASN 50 H -0.03 0.12 0.18 -0.55 8.53 8.25 1z5fA12 ASN 50 HA -0.02 -0.02 0.38 -0.75 4.76 4.35 1z5fA12 ASN 50 HB2 -0.02 -0.05 0.17 -0.04 2.88 2.94 1z5fA12 ASN 50 HB3 -0.02 -0.10 -0.11 -0.04 2.79 2.53 1z5fA12 ASN 50 HD21 -0.02 -0.06 0.10 -0.04 7.03 7.02 1z5fA12 ASN 50 HD22 -0.01 -0.06 -0.06 -0.04 7.74 7.56 1z5fA12 ILE 51 H -0.04 -0.02 -0.95 -0.55 8.25 6.69 1z5fA12 ILE 51 HA -0.02 0.05 0.51 -0.75 4.18 3.97 1z5fA12 ILE 51 HB -0.03 -0.15 0.13 -0.04 1.89 1.80 1z5fA12 ILE 51 HG12 -0.05 -0.11 -0.55 -0.04 1.49 0.73 1z5fA12 ILE 51 HG13 -0.05 0.32 -0.28 -0.04 1.21 1.16 1z5fA12 ILE 51 HG23 -0.03 0.03 0.00 -0.04 0.93 0.89 1z5fA12 ILE 51 HD13 -0.07 0.03 -0.15 -0.04 0.88 0.65 1z5fA12 ARG 52 H -0.03 0.09 0.06 -0.55 8.46 8.03 1z5fA12 ARG 52 HA -0.02 0.16 0.79 -0.75 4.34 4.52 1z5fA12 ARG 52 HB2 -0.02 0.04 -0.02 -0.04 1.90 1.86 1z5fA12 ARG 52 HB3 -0.01 -0.22 0.11 -0.04 1.80 1.63 1z5fA12 ARG 52 HG2 -0.01 0.10 -0.14 -0.04 1.67 1.57 1z5fA12 ARG 52 HG3 -0.02 0.00 -0.19 -0.04 1.67 1.43 1z5fA12 ARG 52 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 1z5fA12 ARG 52 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1z5fA12 ASP 53 H -0.02 0.04 0.01 -0.55 8.40 7.89 1z5fA12 ASP 53 HA -0.02 -0.10 0.16 -0.75 4.63 3.91 1z5fA12 ASP 53 HB2 -0.01 -0.13 0.20 -0.04 2.71 2.73 1z5fA12 ASP 53 HB3 -0.01 0.02 0.12 -0.04 2.70 2.78 1z5fA12 ASN 54 H -0.01 0.01 0.10 -0.55 8.53 8.08 1z5fA12 ASN 54 HA -0.01 0.20 0.34 -0.75 4.76 4.53 1z5fA12 ASN 54 HB2 -0.00 -0.01 0.15 -0.04 2.88 2.98 1z5fA12 ASN 54 HB3 0.02 -0.00 -0.03 -0.04 2.79 2.73 1z5fA12 ASN 54 HD21 0.00 0.02 0.09 -0.04 7.03 7.10 1z5fA12 ASN 54 HD22 0.01 -0.00 0.04 -0.04 7.74 7.74 1z5fA12 THR 55 H -0.02 0.43 0.43 -0.55 8.28 8.57 1z5fA12 THR 55 HA -0.02 0.10 0.78 -0.75 4.39 4.49 1z5fA12 THR 55 HB -0.02 0.03 -0.12 -0.04 4.32 4.17 1z5fA12 THR 55 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 1z5fA12 ASP 56 H -0.02 0.14 0.12 -0.55 8.40 8.09 1z5fA12 ASP 56 HA -0.03 0.04 0.56 -0.75 4.63 4.44 1z5fA12 ASP 56 HB2 -0.03 0.02 0.19 -0.04 2.71 2.85 1z5fA12 ASP 56 HB3 -0.04 0.04 0.02 -0.04 2.70 2.68 1z5fA12 VAL 57 H -0.03 0.69 0.51 -0.55 8.24 8.86 1z5fA12 VAL 57 HA -0.02 0.16 0.86 -0.75 4.13 4.38 1z5fA12 VAL 57 HB -0.03 0.00 0.10 -0.04 2.12 2.15 1z5fA12 VAL 57 HG13 -0.03 0.03 -0.02 -0.04 0.97 0.91 1z5fA12 VAL 57 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.74 1z5fA12 LEU 58 H -0.01 0.21 0.19 -0.55 8.37 8.21 1z5fA12 LEU 58 HA -0.02 0.37 1.06 -0.75 4.35 5.01 1z5fA12 LEU 58 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.47 1z5fA12 LEU 58 HB3 0.01 0.06 0.03 -0.04 1.64 1.70 1z5fA12 LEU 58 HG -0.00 -0.05 -0.03 -0.04 1.64 1.53 1z5fA12 LEU 58 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 1z5fA12 LEU 58 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 1z5fA12 SER 59 H 0.00 0.32 0.30 -0.55 8.46 8.53 1z5fA12 SER 59 HA 0.06 0.08 0.39 -0.75 4.49 4.27 1z5fA12 SER 59 HB2 -0.08 0.11 0.06 -0.04 3.95 4.00 1z5fA12 SER 59 HB3 0.10 -0.35 0.23 -0.04 3.93 3.88 1z5fA12 ARG 60 H 0.23 0.12 0.16 -0.55 8.46 8.42 1z5fA12 ARG 60 HA 0.06 0.19 0.57 -0.75 4.34 4.41 1z5fA12 ARG 60 HB2 0.09 -0.04 0.09 -0.04 1.90 1.99 1z5fA12 ARG 60 HB3 0.05 0.01 0.18 -0.04 1.80 2.00 1z5fA12 ARG 60 HG2 0.05 0.09 0.05 -0.04 1.67 1.81 1z5fA12 ARG 60 HG3 0.09 -0.05 0.11 -0.04 1.67 1.79 1z5fA12 ARG 60 HD2 0.05 -0.04 0.05 -0.04 3.22 3.25 1z5fA12 ARG 60 HD3 0.03 0.00 0.05 -0.04 3.22 3.27 1z5fA12 ASP 61 H 0.18 -0.04 -0.61 -0.55 8.40 7.38 1z5fA12 ASP 61 HA 0.04 0.10 0.37 -0.75 4.63 4.39 1z5fA12 ASP 61 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.69 1z5fA12 ASP 61 HB3 0.01 0.22 0.09 -0.04 2.70 2.98 1z5fA12 ALA 62 H -0.05 0.23 0.08 -0.55 8.40 8.11 1z5fA12 ALA 62 HA 0.15 0.11 0.16 -0.75 4.34 4.00 1z5fA12 ALA 62 HB3 0.01 0.00 -0.32 -0.04 1.41 1.07 1z5fA12 PHE 63 H 0.19 0.09 0.22 -0.55 8.34 8.29 1z5fA12 PHE 63 HA 0.07 0.08 0.71 -0.75 4.62 4.72 1z5fA12 PHE 63 HB2 0.08 0.12 -0.01 -0.04 3.15 3.30 1z5fA12 PHE 63 HB3 0.10 0.04 -0.07 -0.04 3.06 3.08 1z5fA12 PHE 63 HD2 0.06 -0.06 -0.29 -0.04 7.28 6.95 1z5fA12 PHE 63 HE2 0.03 -0.14 -0.01 -0.04 7.38 7.22 1z5fA12 PHE 63 HZ 0.02 -0.00 0.01 -0.04 7.32 7.31 1z5fA12 LEU 64 H 0.15 0.15 0.16 -0.55 8.37 8.28 1z5fA12 LEU 64 HA 0.11 0.21 0.62 -0.75 4.35 4.54 1z5fA12 LEU 64 HB2 0.09 -0.04 0.11 -0.04 1.64 1.76 1z5fA12 LEU 64 HB3 0.21 0.01 0.20 -0.04 1.64 2.02 1z5fA12 LEU 64 HG 0.05 0.02 -0.11 -0.04 1.64 1.56 1z5fA12 LEU 64 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1z5fA12 LEU 64 HD23 0.01 0.01 -0.25 -0.04 0.89 0.62 1z5fA12 LEU 65 H 0.13 0.46 0.45 -0.55 8.37 8.86 1z5fA12 LEU 65 HA 0.19 -0.00 1.09 -0.75 4.35 4.87 1z5fA12 LEU 65 HB2 0.12 0.02 0.13 -0.04 1.64 1.87 1z5fA12 LEU 65 HB3 0.16 0.12 0.38 -0.04 1.64 2.25 1z5fA12 LEU 65 HG 0.14 0.08 0.34 -0.04 1.64 2.16 1z5fA12 LEU 65 HD13 0.15 -0.01 0.06 -0.04 0.93 1.08 1z5fA12 LEU 65 HD23 0.23 -0.06 -0.31 -0.04 0.89 0.71 1z5fA12 PRO 66 HA 0.04 0.09 0.55 -0.51 4.44 4.61 1z5fA12 PRO 66 HB2 -0.07 -0.06 -0.08 -0.04 2.28 2.02 1z5fA12 PRO 66 HB3 -0.06 0.22 0.03 -0.04 2.02 2.17 1z5fA12 PRO 66 HG2 0.04 -0.00 -0.11 -0.04 2.03 1.92 1z5fA12 PRO 66 HG3 -0.04 0.10 -0.04 -0.04 2.03 2.01 1z5fA12 PRO 66 HD2 0.20 0.21 -0.21 -0.04 3.68 3.85 1z5fA12 PRO 66 HD3 0.15 0.11 0.07 -0.04 3.65 3.94 1z5fA12 GLN 67 H 0.07 0.22 0.31 -0.55 8.47 8.52 1z5fA12 GLN 67 HA 0.14 0.13 0.93 -0.75 4.36 4.81 1z5fA12 GLN 67 HB2 0.04 0.05 0.15 -0.04 2.15 2.35 1z5fA12 GLN 67 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1z5fA12 GLN 67 HG2 0.04 0.07 -0.07 -0.04 2.40 2.41 1z5fA12 GLN 67 HG3 0.07 0.06 -0.38 -0.04 2.39 2.10 1z5fA12 GLN 67 HE21 0.03 0.02 -0.13 -0.04 6.97 6.85 1z5fA12 GLN 67 HE22 0.03 -0.06 -0.08 -0.04 7.69 7.54 1z5fA12 CYS 68 H 0.05 0.58 0.24 -0.55 8.50 8.82 1z5fA12 CYS 68 HA 0.03 0.22 0.79 -0.75 4.58 4.87 1z5fA12 CYS 68 HB2 -0.18 -0.03 -0.05 -0.04 2.97 2.66 1z5fA12 CYS 68 HB3 -0.22 -0.03 -0.16 -0.04 2.97 2.52 1z5fA12 ASP 69 H 0.10 0.25 0.26 -0.55 8.40 8.46 1z5fA12 ASP 69 HA 0.06 0.19 1.01 -0.75 4.63 5.14 1z5fA12 ASP 69 HB2 0.04 0.04 -0.15 -0.04 2.71 2.60 1z5fA12 ASP 69 HB3 0.05 -0.10 0.12 -0.04 2.70 2.73 1z5fA12 ARG 70 H 0.12 0.46 0.28 -0.55 8.46 8.76 1z5fA12 ARG 70 HA 0.02 0.11 0.80 -0.75 4.34 4.52 1z5fA12 ARG 70 HB2 0.15 0.02 0.18 -0.04 1.90 2.21 1z5fA12 ARG 70 HB3 0.06 -0.08 0.23 -0.04 1.80 1.97 1z5fA12 ARG 70 HG2 -0.08 -0.01 0.09 -0.04 1.67 1.62 1z5fA12 ARG 70 HG3 -0.08 0.08 0.03 -0.04 1.67 1.66 1z5fA12 ARG 70 HD2 0.01 -0.07 -0.42 -0.04 3.22 2.69 1z5fA12 ARG 70 HD3 -0.02 0.06 -0.20 -0.04 3.22 3.02 1z5fA12 ILE 71 H -0.00 0.07 0.26 -0.55 8.25 8.03 1z5fA12 ILE 71 HA 0.01 0.15 0.73 -0.75 4.18 4.31 1z5fA12 ILE 71 HB 0.02 -0.06 -0.02 -0.04 1.89 1.79 1z5fA12 ILE 71 HG12 0.02 0.20 -0.27 -0.04 1.49 1.40 1z5fA12 ILE 71 HG13 0.04 0.04 -0.72 -0.04 1.21 0.53 1z5fA12 ILE 71 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.87 1z5fA12 ILE 71 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.75 1z5fA12 LYS 72 H -0.00 -0.00 0.21 -0.55 8.42 8.07 1z5fA12 LYS 72 HA -0.02 0.21 0.91 -0.75 4.32 4.66 1z5fA12 LYS 72 HB2 -0.02 -0.01 -0.09 -0.04 1.87 1.70 1z5fA12 LYS 72 HB3 -0.05 -0.02 -0.03 -0.04 1.79 1.65 1z5fA12 LYS 72 HG2 -0.05 -0.20 0.15 -0.04 1.46 1.32 1z5fA12 LYS 72 HG3 -0.03 0.07 0.08 -0.04 1.46 1.54 1z5fA12 LYS 72 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 1z5fA12 LYS 72 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.60 1z5fA12 LYS 72 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.93 1z5fA12 LYS 72 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1z5fA12 LEU 73 H -0.04 0.06 0.11 -0.55 8.37 7.95 1z5fA12 LEU 73 HA -0.04 0.01 0.35 -0.75 4.35 3.91 1z5fA12 LEU 73 HB2 -0.04 0.13 -0.03 -0.04 1.64 1.66 1z5fA12 LEU 73 HB3 -0.06 -0.02 0.09 -0.04 1.64 1.61 1z5fA12 LEU 73 HG -0.12 -0.13 -0.54 -0.04 1.64 0.81 1z5fA12 LEU 73 HD13 -0.35 0.00 -0.08 -0.04 0.93 0.46 1z5fA12 LEU 73 HD23 -0.08 0.00 0.03 -0.04 0.89 0.80 1z5fA12 PRO 74 HA -0.03 0.18 0.62 -0.51 4.44 4.69 1z5fA12 PRO 74 HB2 -0.01 0.08 -0.00 -0.04 2.28 2.31 1z5fA12 PRO 74 HB3 -0.01 0.01 0.06 -0.04 2.02 2.03 1z5fA12 PRO 74 HG2 -0.01 0.06 0.09 -0.04 2.03 2.12 1z5fA12 PRO 74 HG3 -0.02 0.03 0.07 -0.04 2.03 2.08 1z5fA12 PRO 74 HD2 -0.03 0.02 0.19 -0.04 3.68 3.82 1z5fA12 PRO 74 HD3 -0.03 0.07 0.21 -0.04 3.65 3.86 1z5fA12 CYS 75 H -0.05 0.06 -0.00 -0.55 8.50 7.96 1z5fA12 CYS 75 HA -0.16 0.35 0.84 -0.75 4.58 4.86 1z5fA12 CYS 75 HB2 -0.00 0.00 -0.05 -0.04 2.97 2.89 1z5fA12 CYS 75 HB3 -0.00 -0.07 0.21 -0.04 2.97 3.06 1z5fA12 HIS 76 H -0.39 0.39 -0.20 -0.55 8.41 7.67 1z5fA12 HIS 76 HA -0.36 0.09 0.73 -0.75 4.63 4.33 1z5fA12 HIS 76 HB2 -0.15 -0.07 -0.23 -0.04 3.26 2.78 1z5fA12 HIS 76 HB3 -0.17 0.12 -0.08 -0.04 3.20 3.02 1z5fA12 HIS 76 HD2 -0.04 0.01 -0.16 -0.04 6.97 6.73 1z5fA12 HIS 76 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.70 1z5fA12 TYR 77 H -0.53 0.13 0.07 -0.55 8.29 7.42 1z5fA12 TYR 77 HA 0.00 0.30 0.70 -0.75 4.56 4.80 1z5fA12 TYR 77 HB2 -0.09 -0.10 -0.25 -0.04 3.06 2.58 1z5fA12 TYR 77 HB3 -0.04 -0.05 -0.25 -0.04 2.98 2.59 1z5fA12 TYR 77 HD2 -0.12 -0.01 -0.42 -0.04 7.15 6.56 1z5fA12 TYR 77 HE2 -0.05 0.18 -0.39 -0.04 6.85 6.54 1z5fA12 LYS 78 H 0.13 0.47 0.30 -0.55 8.42 8.75 1z5fA12 LYS 78 HA 0.08 0.13 0.89 -0.75 4.32 4.66 1z5fA12 LYS 78 HB2 0.06 0.07 0.13 -0.04 1.87 2.09 1z5fA12 LYS 78 HB3 0.05 0.05 0.02 -0.04 1.79 1.86 1z5fA12 LYS 78 HG2 0.10 -0.05 -0.22 -0.04 1.46 1.25 1z5fA12 LYS 78 HG3 0.05 0.02 -0.03 -0.04 1.46 1.46 1z5fA12 LYS 78 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1z5fA12 LYS 78 HD3 0.07 -0.03 0.08 -0.04 1.68 1.76 1z5fA12 LYS 78 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.93 1z5fA12 LYS 78 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 1z5fA12 LEU 79 H 0.03 0.13 0.17 -0.55 8.37 8.15 1z5fA12 LEU 79 HA 0.01 0.14 0.75 -0.75 4.35 4.49 1z5fA12 LEU 79 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.64 1z5fA12 LEU 79 HB3 0.00 -0.02 0.19 -0.04 1.64 1.78 1z5fA12 LEU 79 HG -0.01 -0.00 -0.28 -0.04 1.64 1.31 1z5fA12 LEU 79 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 1z5fA12 LEU 79 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 1z5fA12 SER 80 H 0.02 0.46 0.35 -0.55 8.46 8.75 1z5fA12 SER 80 HA 0.02 0.08 0.81 -0.75 4.49 4.64 1z5fA12 SER 80 HB2 0.02 0.01 -0.09 -0.04 3.95 3.86 1z5fA12 SER 80 HB3 0.03 0.07 -0.01 -0.04 3.93 3.98 1z5fA12 SER 81 H 0.02 0.21 0.22 -0.55 8.46 8.35 1z5fA12 SER 81 HA 0.04 0.33 0.94 -0.75 4.49 5.05 1z5fA12 SER 81 HB2 0.01 -0.05 -0.15 -0.04 3.95 3.72 1z5fA12 SER 81 HB3 0.01 -0.07 -0.04 -0.04 3.93 3.78 1z5fA12 SER 82 H 0.06 0.41 0.35 -0.55 8.46 8.74 1z5fA12 SER 82 HA 0.03 0.07 0.60 -0.75 4.49 4.44 1z5fA12 SER 82 HB2 0.05 0.01 -0.08 -0.04 3.95 3.90 1z5fA12 SER 82 HB3 0.04 -0.02 0.12 -0.04 3.93 4.02 1z5fA12 THR 83 H 0.04 0.17 0.16 -0.55 8.28 8.10 1z5fA12 THR 83 HA 0.09 0.37 0.76 -0.75 4.39 4.85 1z5fA12 THR 83 HB 0.03 -0.01 -0.06 -0.04 4.32 4.23 1z5fA12 THR 83 HG23 0.03 -0.02 -0.21 -0.04 1.22 0.98 1z5fA12 ASN 84 H 0.14 0.45 0.40 -0.55 8.53 8.97 1z5fA12 ASN 84 HA 0.07 0.11 0.68 -0.75 4.76 4.87 1z5fA12 ASN 84 HB2 0.06 -0.04 0.16 -0.04 2.88 3.01 1z5fA12 ASN 84 HB3 0.06 0.08 -0.14 -0.04 2.79 2.75 1z5fA12 ASN 84 HD21 0.05 -0.02 -0.04 -0.04 7.03 6.99 1z5fA12 ASN 84 HD22 0.08 -0.01 0.02 -0.04 7.74 7.79 1z5fA12 THR 85 H 0.08 0.11 0.21 -0.55 8.28 8.13 1z5fA12 THR 85 HA 0.21 -0.05 0.24 -0.75 4.39 4.04 1z5fA12 THR 85 HB 0.05 0.00 -0.15 -0.04 4.32 4.18 1z5fA12 THR 85 HG23 0.10 -0.08 -0.11 -0.04 1.22 1.09 1z5fA12 ILE 86 H 0.04 -0.03 0.21 -0.55 8.25 7.93 1z5fA12 ILE 86 HA -0.01 0.30 0.83 -0.75 4.18 4.54 1z5fA12 ILE 86 HB 0.02 0.08 0.04 -0.04 1.89 1.98 1z5fA12 ILE 86 HG12 -0.14 -0.20 0.05 -0.04 1.49 1.16 1z5fA12 ILE 86 HG13 -0.07 0.03 -0.35 -0.04 1.21 0.77 1z5fA12 ILE 86 HG23 0.07 0.02 -0.26 -0.04 0.93 0.72 1z5fA12 ILE 86 HD13 -0.22 0.01 -0.13 -0.04 0.88 0.50 1z5fA12 CYS 87 H -0.16 0.35 0.20 -0.55 8.50 8.34 1z5fA12 CYS 87 HA -0.06 0.39 1.16 -0.75 4.58 5.32 1z5fA12 CYS 87 HB2 -0.10 -0.04 0.01 -0.04 2.97 2.80 1z5fA12 CYS 87 HB3 -0.07 -0.20 0.16 -0.04 2.97 2.82 1z5fA12 ILE 88 H -0.04 0.56 0.31 -0.55 8.25 8.53 1z5fA12 ILE 88 HA -0.01 -0.13 0.74 -0.75 4.18 4.03 1z5fA12 ILE 88 HB 0.22 0.06 0.20 -0.04 1.89 2.32 1z5fA12 ILE 88 HG12 0.01 -0.08 -0.38 -0.04 1.49 1.00 1z5fA12 ILE 88 HG13 0.03 0.08 0.02 -0.04 1.21 1.31 1z5fA12 ILE 88 HG23 0.02 0.00 -0.38 -0.04 0.93 0.53 1z5fA12 ILE 88 HD13 0.20 -0.04 -0.16 -0.04 0.88 0.84 1z5fA12 THR 89 H 0.06 0.26 0.22 -0.55 8.28 8.27 1z5fA12 THR 89 HA -0.02 0.45 1.05 -0.75 4.39 5.11 1z5fA12 THR 89 HB 0.04 -0.07 0.06 -0.04 4.32 4.31 1z5fA12 THR 89 HG23 0.05 -0.02 -0.20 -0.04 1.22 1.01 1z5fA12 CYS 90 H -0.03 0.51 0.37 -0.55 8.50 8.80 1z5fA12 CYS 90 HA -0.09 0.03 0.91 -0.75 4.58 4.68 1z5fA12 CYS 90 HB2 -0.07 -0.02 -0.16 -0.04 2.97 2.67 1z5fA12 CYS 90 HB3 -0.06 0.16 -0.01 -0.04 2.97 3.02 1z5fA12 VAL 91 H -0.07 0.25 0.08 -0.55 8.24 7.96 1z5fA12 VAL 91 HA -0.03 0.12 0.23 -0.75 4.13 3.70 1z5fA12 VAL 91 HB -0.03 -0.07 0.16 -0.04 2.12 2.14 1z5fA12 VAL 91 HG13 -0.02 0.03 0.06 -0.04 0.97 1.01 1z5fA12 VAL 91 HG23 -0.03 0.05 -0.03 -0.04 0.95 0.89 1z5fA12 ASN 92 H -0.03 0.03 0.05 -0.55 8.53 8.03 1z5fA12 ASN 92 HA -0.03 0.09 0.07 -0.75 4.76 4.14 1z5fA12 ASN 92 HB2 -0.03 -0.10 0.05 -0.04 2.88 2.76 1z5fA12 ASN 92 HB3 -0.02 0.07 -0.07 -0.04 2.79 2.72 1z5fA12 ASN 92 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.96 1z5fA12 ASN 92 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.70 1z5fA12 GLN 93 H -0.05 -0.15 -0.42 -0.55 8.47 7.31 1z5fA12 GLN 93 HA -0.08 0.22 0.32 -0.75 4.36 4.06 1z5fA12 GLN 93 HB2 -0.08 0.08 0.32 -0.04 2.15 2.43 1z5fA12 GLN 93 HB3 -0.05 0.08 0.19 -0.04 2.02 2.20 1z5fA12 GLN 93 HG2 -0.04 -0.17 -0.50 -0.04 2.40 1.65 1z5fA12 GLN 93 HG3 -0.05 -0.05 -0.08 -0.04 2.39 2.16 1z5fA12 GLN 93 HE21 -0.03 0.08 -0.08 -0.04 6.97 6.90 1z5fA12 GLN 93 HE22 -0.02 -0.04 -0.00 -0.04 7.69 7.59 1z5fA12 LEU 94 H -0.10 0.09 -0.11 -0.55 8.37 7.70 1z5fA12 LEU 94 HA -0.33 0.23 0.63 -0.75 4.35 4.13 1z5fA12 LEU 94 HB2 -0.06 -0.10 -0.26 -0.04 1.64 1.18 1z5fA12 LEU 94 HB3 -0.03 -0.10 0.00 -0.04 1.64 1.47 1z5fA12 LEU 94 HG -0.22 0.05 0.08 -0.04 1.64 1.50 1z5fA12 LEU 94 HD13 -0.11 0.02 0.06 -0.04 0.93 0.86 1z5fA12 LEU 94 HD23 0.16 -0.05 -0.02 -0.04 0.89 0.94 1z5fA12 PRO 95 HA -0.15 0.08 0.55 -0.51 4.44 4.41 1z5fA12 PRO 95 HB2 0.06 0.05 -0.11 -0.04 2.28 2.24 1z5fA12 PRO 95 HB3 -0.11 0.07 -0.04 -0.04 2.02 1.90 1z5fA12 PRO 95 HG2 -0.57 0.02 0.00 -0.04 2.03 1.44 1z5fA12 PRO 95 HG3 -0.44 0.14 -0.14 -0.04 2.03 1.54 1z5fA12 PRO 95 HD2 -0.92 0.06 0.15 -0.04 3.68 2.93 1z5fA12 PRO 95 HD3 -0.44 0.23 0.02 -0.04 3.65 3.42 1z5fA12 ILE 96 H -0.34 0.30 0.36 -0.55 8.25 8.03 1z5fA12 ILE 96 HA -0.92 0.14 0.57 -0.75 4.18 3.22 1z5fA12 ILE 96 HB -0.25 -0.07 0.01 -0.04 1.89 1.54 1z5fA12 ILE 96 HG12 -0.14 -0.04 -0.06 -0.04 1.49 1.20 1z5fA12 ILE 96 HG13 -0.21 0.07 0.05 -0.04 1.21 1.08 1z5fA12 ILE 96 HG23 -0.01 0.09 -0.34 -0.04 0.93 0.63 1z5fA12 ILE 96 HD13 -0.46 -0.00 -0.29 -0.04 0.88 0.09 1z5fA12 HIS 97 H -0.40 0.25 0.29 -0.55 8.41 8.01 1z5fA12 HIS 97 HA 0.03 0.21 0.99 -0.75 4.63 5.12 1z5fA12 HIS 97 HB2 -0.10 0.03 0.16 -0.04 3.26 3.32 1z5fA12 HIS 97 HB3 0.00 -0.03 -0.03 -0.04 3.20 3.09 1z5fA12 HIS 97 HD2 0.15 0.00 0.08 -0.04 6.97 7.15 1z5fA12 HIS 97 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1z5fA12 PHE 98 H 0.77 0.21 0.08 -0.55 8.34 8.85 1z5fA12 PHE 98 HA 0.39 0.14 0.84 -0.75 4.62 5.24 1z5fA12 PHE 98 HB2 0.35 -0.01 -0.03 -0.04 3.15 3.43 1z5fA12 PHE 98 HB3 0.14 0.01 0.15 -0.04 3.06 3.32 1z5fA12 PHE 98 HD2 0.03 -0.01 -0.11 -0.04 7.28 7.15 1z5fA12 PHE 98 HE2 -0.04 -0.04 -0.15 -0.04 7.38 7.10 1z5fA12 PHE 98 HZ -0.05 -0.03 -0.21 -0.04 7.32 6.99 1z5fA12 ALA 99 H -0.15 0.30 0.26 -0.55 8.40 8.27 1z5fA12 ALA 99 HA -0.10 -0.03 0.31 -0.75 4.34 3.76 1z5fA12 ALA 99 HB3 -0.16 -0.08 -0.11 -0.04 1.41 1.02 1z5fA12 GLY 100 H -0.50 0.29 0.13 -0.55 8.43 7.80 1z5fA12 GLY 100 HA2 -0.27 0.11 0.35 -0.51 4.01 3.68 1z5fA12 GLY 100 HA3 -0.16 0.02 0.27 -0.51 4.01 3.63 1z5fA12 VAL 101 H -0.03 0.11 0.09 -0.55 8.24 7.87 1z5fA12 VAL 101 HA 0.04 0.13 0.69 -0.75 4.13 4.23 1z5fA12 VAL 101 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 1z5fA12 VAL 101 HG13 0.07 0.01 -0.02 -0.04 0.97 0.98 1z5fA12 VAL 101 HG23 0.11 0.01 -0.01 -0.04 0.95 1.01 1z5fA12 GLY 102 H 0.03 0.22 0.20 -0.55 8.43 8.34 1z5fA12 GLY 102 HA2 0.03 0.02 0.22 -0.51 4.01 3.77 1z5fA12 GLY 102 HA3 0.01 0.07 0.51 -0.51 4.01 4.09 1z5fA12 SER 103 H 0.00 0.10 0.08 -0.55 8.46 8.09 1z5fA12 SER 103 HA -0.02 0.12 0.53 -0.75 4.49 4.37 1z5fA12 SER 103 HB2 -0.00 0.00 -0.03 -0.04 3.95 3.87 1z5fA12 SER 103 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.91 1z5fA12 CYS 104 H -0.04 0.25 0.08 -0.55 8.50 8.25 1z5fA12 CYS 104 HA -0.03 0.17 0.62 -0.75 4.58 4.59 1z5fA12 CYS 104 HB2 -0.07 -0.07 -0.14 -0.04 2.97 2.65 1z5fA12 CYS 104 HB3 -0.05 0.02 -0.05 -0.04 2.97 2.84 1z5fA12 PRO 105 HA -0.02 0.13 0.22 -0.51 4.44 4.26 1z5fA12 PRO 105 HB2 -0.02 0.03 0.05 -0.04 2.28 2.30 1z5fA12 PRO 105 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1z5fA12 PRO 105 HG2 -0.03 0.04 0.03 -0.04 2.03 2.03 1z5fA12 PRO 105 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 1z5fA12 PRO 105 HD2 -0.03 0.12 0.12 -0.04 3.68 3.85 1z5fA12 PRO 105 HD3 -0.02 0.15 0.08 -0.04 3.65 3.81