============================================================================= 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 -6.781 6.066 -7.611 -99.200 -91.000 TRP6 2 1.020 -5.509 4.178 -6.850 -99.200 -91.000 PHE 5 1.000 -4.717 4.661 0.305 -99.200 -91.000 HIS 9 0.900 -1.057 4.787 2.131 -99.200 -91.000 PHE 27 1.000 6.638 7.315 2.786 -99.200 -91.000 PHE 35 1.000 6.262 0.832 0.618 -99.200 -91.000 TYR 37 0.840 3.442 -6.415 -7.763 -99.200 -91.000 PHE 62 1.000 -5.089 -8.014 -3.378 -99.200 -91.000 HIS 75 0.900 19.945 -0.378 3.913 -99.200 -91.000 TYR 76 0.840 14.467 2.727 5.265 -99.200 -91.000 HIS 96 0.900 -9.034 7.694 5.145 -99.200 -91.000 PHE 97 1.000 -2.813 0.002 3.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z5fA11 ASP 2 H 0.01 0.22 0.03 -0.55 8.40 8.11 1z5fA11 ASP 2 HA 0.02 -0.03 0.22 -0.75 4.63 4.08 1z5fA11 ASP 2 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 1z5fA11 ASP 2 HB3 -0.01 -0.17 0.02 -0.04 2.70 2.50 1z5fA11 TRP 3 H 0.19 0.19 0.01 -0.55 7.97 7.81 1z5fA11 TRP 3 HA 0.00 0.28 0.29 -0.75 4.62 4.44 1z5fA11 TRP 3 HB2 -0.06 0.08 -0.07 -0.04 3.23 3.14 1z5fA11 TRP 3 HB3 -0.03 -0.08 0.03 -0.04 3.23 3.10 1z5fA11 TRP 3 HD1 -0.01 -0.02 -0.09 -0.04 7.22 7.06 1z5fA11 TRP 3 HE1 -0.00 -0.02 -0.05 -0.04 10.20 10.09 1z5fA11 TRP 3 HE3 0.11 0.17 -0.01 -0.04 7.59 7.81 1z5fA11 TRP 3 HZ2 0.01 -0.06 0.01 -0.04 7.44 7.36 1z5fA11 TRP 3 HZ3 0.14 0.05 -0.14 -0.04 7.13 7.15 1z5fA11 TRP 3 HH2 0.03 0.00 -0.02 -0.04 7.19 7.16 1z5fA11 GLU 4 H -0.04 -0.04 -0.65 -0.55 8.60 7.32 1z5fA11 GLU 4 HA -0.58 0.12 0.37 -0.75 4.29 3.45 1z5fA11 GLU 4 HB2 -0.11 -0.11 0.13 -0.04 2.09 1.96 1z5fA11 GLU 4 HB3 -0.16 0.06 0.03 -0.04 1.99 1.88 1z5fA11 GLU 4 HG2 -0.17 0.06 -0.01 -0.04 2.34 2.17 1z5fA11 GLU 4 HG3 -0.07 -0.06 -0.01 -0.04 2.34 2.17 1z5fA11 THR 5 H -0.11 0.10 0.06 -0.55 8.28 7.78 1z5fA11 THR 5 HA -0.14 0.04 0.44 -0.75 4.39 3.97 1z5fA11 THR 5 HB -0.09 0.01 0.17 -0.04 4.32 4.37 1z5fA11 THR 5 HG23 -0.04 0.05 0.11 -0.04 1.22 1.29 1z5fA11 PHE 6 H 0.03 0.51 -0.16 -0.55 8.34 8.17 1z5fA11 PHE 6 HA -0.37 -0.04 0.31 -0.75 4.62 3.77 1z5fA11 PHE 6 HB2 -0.05 -0.11 -0.06 -0.04 3.15 2.89 1z5fA11 PHE 6 HB3 0.12 0.12 -0.15 -0.04 3.06 3.11 1z5fA11 PHE 6 HD2 0.12 0.05 -0.17 -0.04 7.28 7.24 1z5fA11 PHE 6 HE2 0.18 -0.11 -0.20 -0.04 7.38 7.22 1z5fA11 PHE 6 HZ -0.01 0.01 -0.49 -0.04 7.32 6.79 1z5fA11 GLN 7 H -0.28 0.45 -0.90 -0.55 8.47 7.20 1z5fA11 GLN 7 HA -0.15 0.02 0.64 -0.75 4.36 4.12 1z5fA11 GLN 7 HB2 -2.50 0.06 0.15 -0.04 2.15 -0.18 1z5fA11 GLN 7 HB3 -0.88 0.08 0.22 -0.04 2.02 1.40 1z5fA11 GLN 7 HG2 -0.28 -0.03 0.12 -0.04 2.40 2.17 1z5fA11 GLN 7 HG3 -0.81 -0.11 0.03 -0.04 2.39 1.45 1z5fA11 GLN 7 HE21 -0.45 -0.01 -0.06 -0.04 6.97 6.41 1z5fA11 GLN 7 HE22 -0.19 -0.07 -0.12 -0.04 7.69 7.26 1z5fA11 LYS 8 H -0.21 0.46 0.11 -0.55 8.42 8.23 1z5fA11 LYS 8 HA -0.07 0.11 0.72 -0.75 4.32 4.32 1z5fA11 LYS 8 HB2 -0.11 -0.07 0.22 -0.04 1.87 1.87 1z5fA11 LYS 8 HB3 -0.07 -0.06 0.05 -0.04 1.79 1.68 1z5fA11 LYS 8 HG2 -0.22 0.20 -0.09 -0.04 1.46 1.32 1z5fA11 LYS 8 HG3 -0.14 -0.13 -0.11 -0.04 1.46 1.04 1z5fA11 LYS 8 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.50 1z5fA11 LYS 8 HD3 -0.10 0.07 -0.04 -0.04 1.68 1.56 1z5fA11 LYS 8 HE2 -0.10 -0.02 -0.04 -0.04 2.99 2.78 1z5fA11 LYS 8 HE3 -0.19 0.04 -0.09 -0.04 2.99 2.70 1z5fA11 LYS 9 H -0.13 0.47 0.17 -0.55 8.42 8.38 1z5fA11 LYS 9 HA 0.24 0.11 0.66 -0.75 4.32 4.58 1z5fA11 LYS 9 HB2 0.17 0.04 -0.00 -0.04 1.87 2.04 1z5fA11 LYS 9 HB3 -0.16 -0.06 0.05 -0.04 1.79 1.58 1z5fA11 LYS 9 HG2 -0.25 0.06 -0.01 -0.04 1.46 1.22 1z5fA11 LYS 9 HG3 -0.56 -0.03 0.03 -0.04 1.46 0.86 1z5fA11 LYS 9 HD2 -0.12 0.05 -0.04 -0.04 1.69 1.55 1z5fA11 LYS 9 HD3 -0.23 -0.02 -0.02 -0.04 1.68 1.37 1z5fA11 LYS 9 HE2 -0.31 -0.11 -0.22 -0.04 2.99 2.30 1z5fA11 LYS 9 HE3 -0.80 0.04 -0.04 -0.04 2.99 2.15 1z5fA11 HIS 10 H -0.16 0.16 -0.04 -0.55 8.41 7.82 1z5fA11 HIS 10 HA 0.03 0.23 0.70 -0.75 4.63 4.84 1z5fA11 HIS 10 HB2 -0.65 0.35 0.13 -0.04 3.26 3.05 1z5fA11 HIS 10 HB3 -0.06 -0.08 0.08 -0.04 3.20 3.10 1z5fA11 HIS 10 HD2 -0.03 0.04 -0.37 -0.04 6.97 6.57 1z5fA11 HIS 10 HE1 0.19 -0.04 0.02 -0.04 7.75 7.88 1z5fA11 LEU 11 H 0.12 0.13 -0.59 -0.55 8.37 7.48 1z5fA11 LEU 11 HA 0.22 -0.04 1.06 -0.75 4.35 4.83 1z5fA11 LEU 11 HB2 0.07 0.04 0.14 -0.04 1.64 1.85 1z5fA11 LEU 11 HB3 0.11 0.04 0.08 -0.04 1.64 1.82 1z5fA11 LEU 11 HG 0.18 0.09 0.15 -0.04 1.64 2.03 1z5fA11 LEU 11 HD13 0.19 0.09 -0.26 -0.04 0.93 0.91 1z5fA11 LEU 11 HD23 0.35 -0.02 -0.03 -0.04 0.89 1.14 1z5fA11 THR 12 H 0.16 0.39 0.26 -0.55 8.28 8.54 1z5fA11 THR 12 HA 0.04 0.26 0.82 -0.75 4.39 4.75 1z5fA11 THR 12 HB -0.13 0.13 -0.11 -0.04 4.32 4.16 1z5fA11 THR 12 HG23 0.06 0.08 -0.10 -0.04 1.22 1.22 1z5fA11 ASP 13 H 0.04 0.10 0.14 -0.55 8.40 8.13 1z5fA11 ASP 13 HA 0.14 0.25 0.88 -0.75 4.63 5.14 1z5fA11 ASP 13 HB2 0.05 -0.03 0.05 -0.04 2.71 2.74 1z5fA11 ASP 13 HB3 0.08 -0.01 0.17 -0.04 2.70 2.89 1z5fA11 THR 14 H 0.13 0.16 -0.03 -0.55 8.28 7.99 1z5fA11 THR 14 HA -0.05 0.18 0.63 -0.75 4.39 4.40 1z5fA11 THR 14 HB -0.00 0.13 -0.27 -0.04 4.32 4.14 1z5fA11 THR 14 HG23 -0.07 -0.03 -0.38 -0.04 1.22 0.70 1z5fA11 LYS 15 H -0.51 0.20 0.07 -0.55 8.42 7.62 1z5fA11 LYS 15 HA -0.29 0.15 0.42 -0.75 4.32 3.85 1z5fA11 LYS 15 HB2 -0.20 0.03 -0.00 -0.04 1.87 1.66 1z5fA11 LYS 15 HB3 -0.59 0.03 0.04 -0.04 1.79 1.23 1z5fA11 LYS 15 HG2 -0.27 -0.12 0.08 -0.04 1.46 1.11 1z5fA11 LYS 15 HG3 -0.15 0.05 -0.22 -0.04 1.46 1.10 1z5fA11 LYS 15 HD2 -0.21 0.01 -0.00 -0.04 1.69 1.44 1z5fA11 LYS 15 HD3 -0.11 0.02 -0.03 -0.04 1.68 1.52 1z5fA11 LYS 15 HE2 -0.09 0.01 -0.08 -0.04 2.99 2.79 1z5fA11 LYS 15 HE3 -0.12 0.00 -0.04 -0.04 2.99 2.79 1z5fA11 LYS 16 H -0.16 0.01 -0.37 -0.55 8.42 7.34 1z5fA11 LYS 16 HA -0.08 0.20 0.79 -0.75 4.32 4.49 1z5fA11 LYS 16 HB2 -0.05 0.06 0.13 -0.04 1.87 1.96 1z5fA11 LYS 16 HB3 -0.06 0.03 -0.04 -0.04 1.79 1.68 1z5fA11 LYS 16 HG2 -0.10 -0.13 0.01 -0.04 1.46 1.19 1z5fA11 LYS 16 HG3 -0.07 0.01 0.02 -0.04 1.46 1.38 1z5fA11 LYS 16 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.62 1z5fA11 LYS 16 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.58 1z5fA11 LYS 16 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 1z5fA11 LYS 16 HE3 -0.03 0.03 0.02 -0.04 2.99 2.96 1z5fA11 VAL 17 H -0.14 0.24 -0.38 -0.55 8.24 7.41 1z5fA11 VAL 17 HA -0.13 0.01 0.23 -0.75 4.13 3.50 1z5fA11 VAL 17 HB -0.36 -0.06 -0.06 -0.04 2.12 1.61 1z5fA11 VAL 17 HG13 -0.33 0.03 -0.06 -0.04 0.97 0.57 1z5fA11 VAL 17 HG23 -0.43 -0.02 -0.27 -0.04 0.95 0.19 1z5fA11 LYS 18 H -0.11 0.16 0.01 -0.55 8.42 7.92 1z5fA11 LYS 18 HA -0.02 0.28 0.74 -0.75 4.32 4.56 1z5fA11 LYS 18 HB2 0.01 -0.08 0.19 -0.04 1.87 1.94 1z5fA11 LYS 18 HB3 -0.01 0.13 0.07 -0.04 1.79 1.94 1z5fA11 LYS 18 HG2 -0.05 0.03 0.09 -0.04 1.46 1.49 1z5fA11 LYS 18 HG3 -0.04 -0.12 0.08 -0.04 1.46 1.34 1z5fA11 LYS 18 HD2 -0.01 0.06 -0.00 -0.04 1.69 1.69 1z5fA11 LYS 18 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 1z5fA11 LYS 18 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1z5fA11 LYS 18 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.95 1z5fA11 CYS 19 H -0.07 0.49 -0.48 -0.55 8.50 7.89 1z5fA11 CYS 19 HA -0.13 0.06 0.06 -0.75 4.58 3.81 1z5fA11 CYS 19 HB2 0.06 0.03 -0.16 -0.04 2.97 2.85 1z5fA11 CYS 19 HB3 -0.07 0.03 -0.26 -0.04 2.97 2.63 1z5fA11 ASP 20 H 0.12 0.06 -0.64 -0.55 8.40 7.39 1z5fA11 ASP 20 HA 0.41 0.09 0.29 -0.75 4.63 4.67 1z5fA11 ASP 20 HB2 0.20 0.01 0.07 -0.04 2.71 2.95 1z5fA11 ASP 20 HB3 0.10 -0.05 0.04 -0.04 2.70 2.75 1z5fA11 VAL 21 H 0.05 0.65 -0.12 -0.55 8.24 8.27 1z5fA11 VAL 21 HA 0.08 0.18 0.78 -0.75 4.13 4.41 1z5fA11 VAL 21 HB 0.02 -0.00 0.00 -0.04 2.12 2.10 1z5fA11 VAL 21 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 1z5fA11 VAL 21 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 1z5fA11 GLU 22 H -0.03 0.52 -0.13 -0.55 8.60 8.42 1z5fA11 GLU 22 HA 0.04 0.07 0.24 -0.75 4.29 3.89 1z5fA11 GLU 22 HB2 -0.19 -0.17 -0.47 -0.04 2.09 1.22 1z5fA11 GLU 22 HB3 -0.16 0.06 -0.22 -0.04 1.99 1.63 1z5fA11 GLU 22 HG2 -0.96 -0.03 -0.14 -0.04 2.34 1.16 1z5fA11 GLU 22 HG3 -0.10 0.17 0.01 -0.04 2.34 2.38 1z5fA11 MET 23 H -0.04 -0.05 -1.48 -0.55 8.47 6.36 1z5fA11 MET 23 HA -0.40 0.17 0.76 -0.75 4.52 4.30 1z5fA11 MET 23 HB2 -0.65 0.18 -0.14 -0.04 2.15 1.50 1z5fA11 MET 23 HB3 -0.49 -0.07 -0.23 -0.04 2.03 1.19 1z5fA11 MET 23 HG2 -0.58 0.10 -0.27 -0.04 2.63 1.84 1z5fA11 MET 23 HG3 -0.49 -0.09 -0.43 -0.04 2.56 1.50 1z5fA11 MET 23 HE3 -0.31 0.02 -0.55 -0.04 2.10 1.22 1z5fA11 ALA 24 H 0.10 0.31 -0.06 -0.55 8.40 8.20 1z5fA11 ALA 24 HA 0.15 -0.02 0.53 -0.75 4.34 4.24 1z5fA11 ALA 24 HB3 0.14 0.00 0.26 -0.04 1.41 1.77 1z5fA11 LYS 25 H 0.15 0.06 -1.05 -0.55 8.42 7.03 1z5fA11 LYS 25 HA 0.08 0.05 0.31 -0.75 4.32 4.01 1z5fA11 LYS 25 HB2 0.32 0.09 -0.08 -0.04 1.87 2.16 1z5fA11 LYS 25 HB3 0.11 -0.36 0.16 -0.04 1.79 1.65 1z5fA11 LYS 25 HG2 0.08 -0.07 0.02 -0.04 1.46 1.45 1z5fA11 LYS 25 HG3 0.10 0.08 -0.01 -0.04 1.46 1.58 1z5fA11 LYS 25 HD2 0.12 -0.10 -0.14 -0.04 1.69 1.53 1z5fA11 LYS 25 HD3 0.26 0.08 -0.12 -0.04 1.68 1.85 1z5fA11 LYS 25 HE2 0.33 0.14 -0.02 -0.04 2.99 3.39 1z5fA11 LYS 25 HE3 0.26 -0.10 -0.06 -0.04 2.99 3.05 1z5fA11 ALA 26 H 0.04 0.12 0.17 -0.55 8.40 8.19 1z5fA11 ALA 26 HA 0.04 0.27 0.80 -0.75 4.34 4.69 1z5fA11 ALA 26 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1z5fA11 LEU 27 H -0.01 -0.00 -0.01 -0.55 8.37 7.80 1z5fA11 LEU 27 HA -0.10 0.23 0.71 -0.75 4.35 4.44 1z5fA11 LEU 27 HB2 -0.25 0.04 0.12 -0.04 1.64 1.51 1z5fA11 LEU 27 HB3 -0.13 -0.04 0.03 -0.04 1.64 1.46 1z5fA11 LEU 27 HG -0.21 -0.09 -0.08 -0.04 1.64 1.22 1z5fA11 LEU 27 HD13 -0.99 0.03 -0.17 -0.04 0.93 -0.24 1z5fA11 LEU 27 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.73 1z5fA11 PHE 28 H 0.09 -0.09 -0.48 -0.55 8.34 7.31 1z5fA11 PHE 28 HA 0.01 0.22 0.84 -0.75 4.62 4.93 1z5fA11 PHE 28 HB2 0.02 -0.03 0.03 -0.04 3.15 3.12 1z5fA11 PHE 28 HB3 0.01 -0.08 0.00 -0.04 3.06 2.95 1z5fA11 PHE 28 HD2 0.01 -0.06 -0.02 -0.04 7.28 7.17 1z5fA11 PHE 28 HE2 0.04 0.01 0.05 -0.04 7.38 7.44 1z5fA11 PHE 28 HZ 0.01 0.06 0.02 -0.04 7.32 7.37 1z5fA11 ASP 29 H 0.16 0.08 -0.16 -0.55 8.40 7.93 1z5fA11 ASP 29 HA 0.09 0.06 0.26 -0.75 4.63 4.29 1z5fA11 ASP 29 HB2 0.08 0.14 0.24 -0.04 2.71 3.13 1z5fA11 ASP 29 HB3 0.06 -0.06 0.09 -0.04 2.70 2.75 1z5fA11 CYS 30 H 0.16 0.26 -0.04 -0.55 8.50 8.33 1z5fA11 CYS 30 HA 0.22 -0.12 -0.04 -0.75 4.58 3.88 1z5fA11 CYS 30 HB2 0.13 -0.08 -0.08 -0.04 2.97 2.90 1z5fA11 CYS 30 HB3 0.10 0.19 0.05 -0.04 2.97 3.27 1z5fA11 LYS 31 H 0.06 -0.02 -0.26 -0.55 8.42 7.64 1z5fA11 LYS 31 HA 0.08 0.17 0.33 -0.75 4.32 4.14 1z5fA11 LYS 31 HB2 -0.08 0.01 0.03 -0.04 1.87 1.79 1z5fA11 LYS 31 HB3 0.02 -0.12 0.21 -0.04 1.79 1.87 1z5fA11 LYS 31 HG2 0.16 -0.10 -0.07 -0.04 1.46 1.40 1z5fA11 LYS 31 HG3 0.20 -0.00 0.07 -0.04 1.46 1.68 1z5fA11 LYS 31 HD2 0.12 0.09 -0.21 -0.04 1.69 1.64 1z5fA11 LYS 31 HD3 0.18 0.09 0.06 -0.04 1.68 1.97 1z5fA11 LYS 31 HE2 0.08 -0.06 0.06 -0.04 2.99 3.03 1z5fA11 LYS 31 HE3 0.06 -0.02 0.03 -0.04 2.99 3.02 1z5fA11 LYS 32 H 0.02 -0.00 0.17 -0.55 8.42 8.05 1z5fA11 LYS 32 HA 0.15 0.24 0.82 -0.75 4.32 4.78 1z5fA11 LYS 32 HB2 0.05 0.10 -0.01 -0.04 1.87 1.96 1z5fA11 LYS 32 HB3 0.03 -0.04 0.07 -0.04 1.79 1.80 1z5fA11 LYS 32 HG2 0.01 -0.02 -0.24 -0.04 1.46 1.18 1z5fA11 LYS 32 HG3 0.04 -0.05 0.08 -0.04 1.46 1.50 1z5fA11 LYS 32 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 1z5fA11 LYS 32 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1z5fA11 LYS 32 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1z5fA11 LYS 32 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1z5fA11 THR 33 H -0.04 -0.01 0.20 -0.55 8.28 7.88 1z5fA11 THR 33 HA -0.06 0.24 0.84 -0.75 4.39 4.66 1z5fA11 THR 33 HB -0.08 -0.03 0.05 -0.04 4.32 4.22 1z5fA11 THR 33 HG23 -0.09 0.03 0.03 -0.04 1.22 1.15 1z5fA11 ASN 34 H -0.18 0.54 0.27 -0.55 8.53 8.62 1z5fA11 ASN 34 HA -0.43 0.15 0.76 -0.75 4.76 4.49 1z5fA11 ASN 34 HB2 -0.47 -0.05 -0.37 -0.04 2.88 1.95 1z5fA11 ASN 34 HB3 -0.25 -0.13 -0.10 -0.04 2.79 2.26 1z5fA11 ASN 34 HD21 -1.31 -0.13 -0.00 -0.04 7.03 5.55 1z5fA11 ASN 34 HD22 -2.72 0.05 0.07 -0.04 7.74 5.10 1z5fA11 THR 35 H -0.78 0.27 0.21 -0.55 8.28 7.43 1z5fA11 THR 35 HA -0.33 0.19 0.98 -0.75 4.39 4.47 1z5fA11 THR 35 HB -0.46 -0.03 0.02 -0.04 4.32 3.81 1z5fA11 THR 35 HG23 -0.16 0.03 0.01 -0.04 1.22 1.06 1z5fA11 PHE 36 H 0.17 0.49 0.29 -0.55 8.34 8.74 1z5fA11 PHE 36 HA 0.14 0.25 0.68 -0.75 4.62 4.95 1z5fA11 PHE 36 HB2 0.09 -0.13 -0.19 -0.04 3.15 2.88 1z5fA11 PHE 36 HB3 0.10 0.04 -0.37 -0.04 3.06 2.79 1z5fA11 PHE 36 HD2 0.03 0.33 -0.18 -0.04 7.28 7.42 1z5fA11 PHE 36 HE2 -0.12 0.02 -0.21 -0.04 7.38 7.03 1z5fA11 PHE 36 HZ -0.28 -0.05 -0.27 -0.04 7.32 6.68 1z5fA11 ILE 37 H 0.32 0.46 0.41 -0.55 8.25 8.88 1z5fA11 ILE 37 HA 0.27 0.13 0.99 -0.75 4.18 4.82 1z5fA11 ILE 37 HB 0.16 0.00 0.10 -0.04 1.89 2.11 1z5fA11 ILE 37 HG12 0.21 -0.02 -0.12 -0.04 1.49 1.52 1z5fA11 ILE 37 HG13 0.38 -0.01 -0.55 -0.04 1.21 0.99 1z5fA11 ILE 37 HG23 0.13 -0.03 -0.21 -0.04 0.93 0.79 1z5fA11 ILE 37 HD13 -0.27 -0.00 -0.12 -0.04 0.88 0.45 1z5fA11 TYR 38 H 0.32 0.42 0.22 -0.55 8.29 8.70 1z5fA11 TYR 38 HA 0.11 0.10 0.72 -0.75 4.56 4.73 1z5fA11 TYR 38 HB2 0.08 -0.02 -0.05 -0.04 3.06 3.02 1z5fA11 TYR 38 HB3 0.10 0.26 0.29 -0.04 2.98 3.58 1z5fA11 TYR 38 HD2 0.04 0.01 -0.20 -0.04 7.15 6.96 1z5fA11 TYR 38 HE2 0.02 0.11 -0.35 -0.04 6.85 6.59 1z5fA11 ALA 39 H -0.04 0.42 0.14 -0.55 8.40 8.37 1z5fA11 ALA 39 HA -0.17 0.06 0.64 -0.75 4.34 4.11 1z5fA11 ALA 39 HB3 0.17 0.02 -0.16 -0.04 1.41 1.39 1z5fA11 LEU 40 H -0.07 0.09 0.13 -0.55 8.37 7.98 1z5fA11 LEU 40 HA -0.02 0.25 0.64 -0.75 4.35 4.46 1z5fA11 LEU 40 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 1z5fA11 LEU 40 HB3 -0.06 0.03 0.14 -0.04 1.64 1.71 1z5fA11 LEU 40 HG 0.01 -0.30 0.02 -0.04 1.64 1.33 1z5fA11 LEU 40 HD13 0.03 0.06 -0.06 -0.04 0.93 0.91 1z5fA11 LEU 40 HD23 -0.00 0.04 0.03 -0.04 0.89 0.92 1z5fA11 PRO 41 HA 0.29 0.13 0.35 -0.51 4.44 4.70 1z5fA11 PRO 41 HB2 0.11 -0.04 0.09 -0.04 2.28 2.40 1z5fA11 PRO 41 HB3 0.22 0.09 0.09 -0.04 2.02 2.38 1z5fA11 PRO 41 HG2 0.07 0.03 0.11 -0.04 2.03 2.20 1z5fA11 PRO 41 HG3 0.10 0.12 0.12 -0.04 2.03 2.32 1z5fA11 PRO 41 HD2 0.04 0.06 0.26 -0.04 3.68 4.00 1z5fA11 PRO 41 HD3 0.06 0.29 0.27 -0.04 3.65 4.23 1z5fA11 GLY 42 H 0.05 0.13 -0.17 -0.55 8.43 7.90 1z5fA11 GLY 42 HA2 0.00 0.08 0.35 -0.51 4.01 3.93 1z5fA11 GLY 42 HA3 0.01 0.05 0.26 -0.51 4.01 3.83 1z5fA11 ARG 43 H 0.02 0.15 -0.28 -0.55 8.46 7.80 1z5fA11 ARG 43 HA 0.02 0.05 0.36 -0.75 4.34 4.01 1z5fA11 ARG 43 HB2 0.04 -0.08 0.12 -0.04 1.90 1.94 1z5fA11 ARG 43 HB3 0.07 0.11 0.06 -0.04 1.80 1.99 1z5fA11 ARG 43 HG2 0.21 0.03 -0.13 -0.04 1.67 1.74 1z5fA11 ARG 43 HG3 0.13 0.01 0.07 -0.04 1.67 1.84 1z5fA11 ARG 43 HD2 0.17 -0.04 0.06 -0.04 3.22 3.37 1z5fA11 ARG 43 HD3 0.21 0.02 0.04 -0.04 3.22 3.44 1z5fA11 VAL 44 H 0.01 0.40 -0.36 -0.55 8.24 7.74 1z5fA11 VAL 44 HA -0.12 0.08 0.49 -0.75 4.13 3.82 1z5fA11 VAL 44 HB -0.30 0.01 0.07 -0.04 2.12 1.86 1z5fA11 VAL 44 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 1z5fA11 VAL 44 HG23 0.20 0.01 -0.19 -0.04 0.95 0.93 1z5fA11 LYS 45 H -0.23 0.56 0.10 -0.55 8.42 8.29 1z5fA11 LYS 45 HA -0.51 0.05 0.30 -0.75 4.32 3.40 1z5fA11 LYS 45 HB2 -0.14 0.01 -0.00 -0.04 1.87 1.70 1z5fA11 LYS 45 HB3 -0.25 0.04 0.08 -0.04 1.79 1.62 1z5fA11 LYS 45 HG2 -0.80 -0.01 0.03 -0.04 1.46 0.64 1z5fA11 LYS 45 HG3 -0.16 0.18 0.11 -0.04 1.46 1.54 1z5fA11 LYS 45 HD2 0.30 -0.04 -0.04 -0.04 1.69 1.86 1z5fA11 LYS 45 HD3 0.04 -0.04 -0.08 -0.04 1.68 1.55 1z5fA11 LYS 45 HE2 -0.17 0.04 0.02 -0.04 2.99 2.84 1z5fA11 LYS 45 HE3 0.12 -0.04 -0.01 -0.04 2.99 3.01 1z5fA11 ALA 46 H -0.12 0.21 -0.90 -0.55 8.40 7.04 1z5fA11 ALA 46 HA -0.08 0.03 0.53 -0.75 4.34 4.07 1z5fA11 ALA 46 HB3 -0.03 -0.03 0.06 -0.04 1.41 1.36 1z5fA11 LEU 47 H -0.12 0.38 -0.28 -0.55 8.37 7.80 1z5fA11 LEU 47 HA -0.06 -0.02 0.39 -0.75 4.35 3.92 1z5fA11 LEU 47 HB2 -0.12 0.14 0.23 -0.04 1.64 1.85 1z5fA11 LEU 47 HB3 -0.17 0.03 -0.00 -0.04 1.64 1.46 1z5fA11 LEU 47 HG -0.10 0.01 0.11 -0.04 1.64 1.61 1z5fA11 LEU 47 HD13 -0.12 -0.03 0.03 -0.04 0.93 0.76 1z5fA11 LEU 47 HD23 -0.23 -0.02 -0.12 -0.04 0.89 0.48 1z5fA11 CYS 48 H -0.15 0.21 -1.04 -0.55 8.50 6.96 1z5fA11 CYS 48 HA -0.09 0.16 0.61 -0.75 4.58 4.51 1z5fA11 CYS 48 HB2 -0.21 0.04 -0.17 -0.04 2.97 2.59 1z5fA11 CYS 48 HB3 -0.14 -0.16 0.04 -0.04 2.97 2.67 1z5fA11 LYS 49 H -0.08 0.35 -0.10 -0.55 8.42 8.04 1z5fA11 LYS 49 HA -0.08 0.14 0.83 -0.75 4.32 4.46 1z5fA11 LYS 49 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.81 1z5fA11 LYS 49 HB3 -0.07 0.09 0.18 -0.04 1.79 1.94 1z5fA11 LYS 49 HG2 -0.05 0.09 0.17 -0.04 1.46 1.63 1z5fA11 LYS 49 HG3 -0.04 -0.03 -0.11 -0.04 1.46 1.24 1z5fA11 LYS 49 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1z5fA11 LYS 49 HD3 -0.04 0.04 0.11 -0.04 1.68 1.75 1z5fA11 LYS 49 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 1z5fA11 LYS 49 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1z5fA11 ASN 50 H -0.05 0.19 0.18 -0.55 8.53 8.30 1z5fA11 ASN 50 HA -0.03 0.01 0.35 -0.75 4.76 4.33 1z5fA11 ASN 50 HB2 -0.03 0.14 0.20 -0.04 2.88 3.16 1z5fA11 ASN 50 HB3 -0.02 -0.06 0.14 -0.04 2.79 2.80 1z5fA11 ASN 50 HD21 -0.02 -0.05 -0.11 -0.04 7.03 6.80 1z5fA11 ASN 50 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 1z5fA11 ILE 51 H -0.06 0.01 -0.77 -0.55 8.25 6.89 1z5fA11 ILE 51 HA -0.04 0.04 0.29 -0.75 4.18 3.72 1z5fA11 ILE 51 HB -0.07 0.02 -0.07 -0.04 1.89 1.74 1z5fA11 ILE 51 HG12 -0.07 -0.03 -0.55 -0.04 1.49 0.81 1z5fA11 ILE 51 HG13 -0.07 -0.04 -0.07 -0.04 1.21 0.99 1z5fA11 ILE 51 HG23 -0.05 0.03 -0.07 -0.04 0.93 0.80 1z5fA11 ILE 51 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.72 1z5fA11 ARG 52 H -0.03 0.04 0.01 -0.55 8.46 7.93 1z5fA11 ARG 52 HA -0.02 0.18 0.68 -0.75 4.34 4.42 1z5fA11 ARG 52 HB2 -0.02 0.00 0.15 -0.04 1.90 1.99 1z5fA11 ARG 52 HB3 -0.02 -0.04 0.13 -0.04 1.80 1.83 1z5fA11 ARG 52 HG2 -0.02 0.04 -0.04 -0.04 1.67 1.61 1z5fA11 ARG 52 HG3 -0.02 0.00 -0.09 -0.04 1.67 1.53 1z5fA11 ARG 52 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.17 1z5fA11 ARG 52 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1z5fA11 ASP 53 H -0.02 0.05 0.01 -0.55 8.40 7.89 1z5fA11 ASP 53 HA -0.02 0.13 0.57 -0.75 4.63 4.55 1z5fA11 ASP 53 HB2 -0.01 0.09 0.11 -0.04 2.71 2.86 1z5fA11 ASP 53 HB3 -0.01 -0.07 0.17 -0.04 2.70 2.75 1z5fA11 ASN 54 H -0.01 0.06 0.13 -0.55 8.53 8.16 1z5fA11 ASN 54 HA -0.01 0.34 0.60 -0.75 4.76 4.93 1z5fA11 ASN 54 HB2 0.01 0.02 0.03 -0.04 2.88 2.90 1z5fA11 ASN 54 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 1z5fA11 ASN 54 HD21 -0.01 0.04 0.08 -0.04 7.03 7.10 1z5fA11 ASN 54 HD22 -0.00 -0.01 0.08 -0.04 7.74 7.77 1z5fA11 THR 55 H -0.02 0.48 0.44 -0.55 8.28 8.63 1z5fA11 THR 55 HA -0.02 0.09 0.69 -0.75 4.39 4.40 1z5fA11 THR 55 HB -0.03 0.04 -0.07 -0.04 4.32 4.22 1z5fA11 THR 55 HG23 -0.02 -0.02 0.10 -0.04 1.22 1.24 1z5fA11 ASP 56 H -0.02 0.12 0.17 -0.55 8.40 8.13 1z5fA11 ASP 56 HA -0.02 0.10 0.70 -0.75 4.63 4.66 1z5fA11 ASP 56 HB2 -0.01 0.01 0.09 -0.04 2.71 2.75 1z5fA11 ASP 56 HB3 -0.00 0.05 0.02 -0.04 2.70 2.72 1z5fA11 VAL 57 H -0.02 0.41 0.36 -0.55 8.24 8.44 1z5fA11 VAL 57 HA -0.03 0.17 0.89 -0.75 4.13 4.42 1z5fA11 VAL 57 HB -0.05 0.05 0.12 -0.04 2.12 2.19 1z5fA11 VAL 57 HG13 -0.06 0.05 -0.21 -0.04 0.97 0.71 1z5fA11 VAL 57 HG23 -0.08 -0.04 -0.10 -0.04 0.95 0.68 1z5fA11 LEU 58 H -0.02 0.24 0.17 -0.55 8.37 8.22 1z5fA11 LEU 58 HA -0.01 0.25 0.94 -0.75 4.35 4.78 1z5fA11 LEU 58 HB2 0.00 -0.06 -0.15 -0.04 1.64 1.39 1z5fA11 LEU 58 HB3 0.01 0.12 0.01 -0.04 1.64 1.74 1z5fA11 LEU 58 HG 0.02 -0.07 -0.06 -0.04 1.64 1.49 1z5fA11 LEU 58 HD13 0.03 0.05 -0.14 -0.04 0.93 0.84 1z5fA11 LEU 58 HD23 0.02 -0.05 -0.12 -0.04 0.89 0.69 1z5fA11 SER 59 H -0.02 0.35 0.20 -0.55 8.46 8.45 1z5fA11 SER 59 HA -0.03 0.09 0.35 -0.75 4.49 4.14 1z5fA11 SER 59 HB2 -0.01 -0.28 0.18 -0.04 3.95 3.80 1z5fA11 SER 59 HB3 0.24 -0.07 -0.18 -0.04 3.93 3.88 1z5fA11 ARG 60 H 0.23 0.08 0.14 -0.55 8.46 8.36 1z5fA11 ARG 60 HA 0.06 0.16 0.49 -0.75 4.34 4.30 1z5fA11 ARG 60 HB2 0.12 -0.11 0.18 -0.04 1.90 2.05 1z5fA11 ARG 60 HB3 0.06 0.02 0.04 -0.04 1.80 1.87 1z5fA11 ARG 60 HG2 0.05 0.05 0.06 -0.04 1.67 1.80 1z5fA11 ARG 60 HG3 0.10 -0.01 0.10 -0.04 1.67 1.83 1z5fA11 ARG 60 HD2 0.11 -0.02 0.06 -0.04 3.22 3.32 1z5fA11 ARG 60 HD3 0.05 -0.02 0.04 -0.04 3.22 3.25 1z5fA11 ASP 61 H 0.16 0.00 -0.05 -0.55 8.40 7.96 1z5fA11 ASP 61 HA 0.06 0.23 0.74 -0.75 4.63 4.90 1z5fA11 ASP 61 HB2 0.02 -0.10 0.09 -0.04 2.71 2.69 1z5fA11 ASP 61 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 1z5fA11 ALA 62 H 0.06 0.18 0.14 -0.55 8.40 8.23 1z5fA11 ALA 62 HA 0.16 0.10 0.18 -0.75 4.34 4.02 1z5fA11 ALA 62 HB3 0.04 0.01 -0.34 -0.04 1.41 1.09 1z5fA11 PHE 63 H 0.21 0.12 0.13 -0.55 8.34 8.24 1z5fA11 PHE 63 HA 0.06 0.09 0.75 -0.75 4.62 4.77 1z5fA11 PHE 63 HB2 0.07 0.07 -0.05 -0.04 3.15 3.20 1z5fA11 PHE 63 HB3 0.09 0.06 -0.09 -0.04 3.06 3.08 1z5fA11 PHE 63 HD2 0.05 -0.06 -0.28 -0.04 7.28 6.95 1z5fA11 PHE 63 HE2 0.01 -0.13 0.02 -0.04 7.38 7.24 1z5fA11 PHE 63 HZ -0.00 0.02 0.02 -0.04 7.32 7.32 1z5fA11 LEU 64 H 0.09 0.15 0.15 -0.55 8.37 8.21 1z5fA11 LEU 64 HA 0.11 0.24 0.58 -0.75 4.35 4.53 1z5fA11 LEU 64 HB2 0.08 -0.04 0.09 -0.04 1.64 1.73 1z5fA11 LEU 64 HB3 0.20 0.01 0.20 -0.04 1.64 2.01 1z5fA11 LEU 64 HG 0.05 0.01 -0.13 -0.04 1.64 1.52 1z5fA11 LEU 64 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1z5fA11 LEU 64 HD23 0.03 0.01 -0.28 -0.04 0.89 0.61 1z5fA11 LEU 65 H 0.14 0.46 0.46 -0.55 8.37 8.88 1z5fA11 LEU 65 HA 0.23 -0.01 1.08 -0.75 4.35 4.90 1z5fA11 LEU 65 HB2 0.16 0.05 0.14 -0.04 1.64 1.95 1z5fA11 LEU 65 HB3 0.24 0.10 0.38 -0.04 1.64 2.32 1z5fA11 LEU 65 HG 0.15 0.06 0.34 -0.04 1.64 2.15 1z5fA11 LEU 65 HD13 0.15 -0.01 0.06 -0.04 0.93 1.09 1z5fA11 LEU 65 HD23 0.26 -0.06 -0.31 -0.04 0.89 0.73 1z5fA11 PRO 66 HA 0.06 0.07 0.51 -0.51 4.44 4.56 1z5fA11 PRO 66 HB2 -0.03 -0.06 -0.09 -0.04 2.28 2.05 1z5fA11 PRO 66 HB3 -0.03 0.22 0.04 -0.04 2.02 2.21 1z5fA11 PRO 66 HG2 0.11 0.01 -0.11 -0.04 2.03 2.00 1z5fA11 PRO 66 HG3 0.01 0.09 -0.05 -0.04 2.03 2.04 1z5fA11 PRO 66 HD2 0.27 0.22 -0.23 -0.04 3.68 3.90 1z5fA11 PRO 66 HD3 0.19 0.11 0.06 -0.04 3.65 3.96 1z5fA11 GLN 67 H 0.08 0.12 0.22 -0.55 8.47 8.34 1z5fA11 GLN 67 HA 0.15 0.14 0.94 -0.75 4.36 4.83 1z5fA11 GLN 67 HB2 0.02 0.00 0.18 -0.04 2.15 2.32 1z5fA11 GLN 67 HB3 -0.02 0.02 0.15 -0.04 2.02 2.13 1z5fA11 GLN 67 HG2 0.05 0.10 -0.25 -0.04 2.40 2.26 1z5fA11 GLN 67 HG3 0.06 0.06 -0.16 -0.04 2.39 2.31 1z5fA11 GLN 67 HE21 -0.05 0.02 0.00 -0.04 6.97 6.90 1z5fA11 GLN 67 HE22 -0.02 -0.07 -0.03 -0.04 7.69 7.53 1z5fA11 CYS 68 H 0.06 0.57 0.24 -0.55 8.50 8.82 1z5fA11 CYS 68 HA 0.03 0.28 0.82 -0.75 4.58 4.96 1z5fA11 CYS 68 HB2 -0.19 -0.03 -0.04 -0.04 2.97 2.67 1z5fA11 CYS 68 HB3 -0.18 -0.04 -0.15 -0.04 2.97 2.55 1z5fA11 ASP 69 H 0.06 0.21 0.26 -0.55 8.40 8.38 1z5fA11 ASP 69 HA 0.02 0.19 1.00 -0.75 4.63 5.09 1z5fA11 ASP 69 HB2 0.01 -0.06 0.10 -0.04 2.71 2.71 1z5fA11 ASP 69 HB3 0.00 0.09 0.01 -0.04 2.70 2.77 1z5fA11 ARG 70 H 0.09 0.45 0.27 -0.55 8.46 8.72 1z5fA11 ARG 70 HA -0.01 0.18 0.72 -0.75 4.34 4.48 1z5fA11 ARG 70 HB2 0.17 0.10 0.23 -0.04 1.90 2.37 1z5fA11 ARG 70 HB3 0.04 -0.06 0.10 -0.04 1.80 1.83 1z5fA11 ARG 70 HG2 -0.07 -0.11 0.13 -0.04 1.67 1.58 1z5fA11 ARG 70 HG3 -0.18 0.05 0.08 -0.04 1.67 1.58 1z5fA11 ARG 70 HD2 -0.03 0.19 0.06 -0.04 3.22 3.40 1z5fA11 ARG 70 HD3 0.05 -0.01 0.10 -0.04 3.22 3.33 1z5fA11 ILE 71 H -0.06 0.23 0.23 -0.55 8.25 8.11 1z5fA11 ILE 71 HA -0.01 0.06 0.48 -0.75 4.18 3.95 1z5fA11 ILE 71 HB -0.01 0.19 -0.15 -0.04 1.89 1.88 1z5fA11 ILE 71 HG12 -0.01 -0.04 -0.22 -0.04 1.49 1.18 1z5fA11 ILE 71 HG13 -0.01 0.00 0.08 -0.04 1.21 1.24 1z5fA11 ILE 71 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1z5fA11 ILE 71 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 1z5fA11 LYS 72 H -0.04 0.06 0.17 -0.55 8.42 8.05 1z5fA11 LYS 72 HA -0.01 0.21 0.92 -0.75 4.32 4.69 1z5fA11 LYS 72 HB2 0.00 -0.02 -0.04 -0.04 1.87 1.77 1z5fA11 LYS 72 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.73 1z5fA11 LYS 72 HG2 0.01 -0.21 0.16 -0.04 1.46 1.38 1z5fA11 LYS 72 HG3 0.00 0.06 0.05 -0.04 1.46 1.53 1z5fA11 LYS 72 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1z5fA11 LYS 72 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1z5fA11 LYS 72 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1z5fA11 LYS 72 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 1z5fA11 LEU 73 H -0.00 0.05 0.11 -0.55 8.37 7.98 1z5fA11 LEU 73 HA -0.02 0.02 0.34 -0.75 4.35 3.94 1z5fA11 LEU 73 HB2 0.04 0.05 -0.45 -0.04 1.64 1.24 1z5fA11 LEU 73 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 1z5fA11 LEU 73 HG -0.07 0.00 -0.06 -0.04 1.64 1.48 1z5fA11 LEU 73 HD13 -0.04 0.01 0.05 -0.04 0.93 0.90 1z5fA11 LEU 73 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 1z5fA11 PRO 74 HA -0.03 0.16 0.56 -0.51 4.44 4.63 1z5fA11 PRO 74 HB2 -0.02 0.07 -0.01 -0.04 2.28 2.28 1z5fA11 PRO 74 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1z5fA11 PRO 74 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 1z5fA11 PRO 74 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1z5fA11 PRO 74 HD2 -0.04 0.01 0.20 -0.04 3.68 3.80 1z5fA11 PRO 74 HD3 -0.03 0.06 0.22 -0.04 3.65 3.86 1z5fA11 CYS 75 H -0.06 0.06 -0.03 -0.55 8.50 7.91 1z5fA11 CYS 75 HA -0.14 0.33 0.82 -0.75 4.58 4.83 1z5fA11 CYS 75 HB2 -0.00 0.02 -0.05 -0.04 2.97 2.89 1z5fA11 CYS 75 HB3 -0.03 -0.07 0.20 -0.04 2.97 3.03 1z5fA11 HIS 76 H -0.35 0.40 -0.21 -0.55 8.41 7.72 1z5fA11 HIS 76 HA -0.46 0.09 0.75 -0.75 4.63 4.26 1z5fA11 HIS 76 HB2 -0.16 -0.07 -0.25 -0.04 3.26 2.74 1z5fA11 HIS 76 HB3 -0.18 0.10 -0.15 -0.04 3.20 2.93 1z5fA11 HIS 76 HD2 -0.05 -0.05 -0.11 -0.04 6.97 6.72 1z5fA11 HIS 76 HE1 0.01 -0.07 0.04 -0.04 7.75 7.69 1z5fA11 TYR 77 H -0.41 0.13 0.06 -0.55 8.29 7.52 1z5fA11 TYR 77 HA -0.14 0.32 0.67 -0.75 4.56 4.66 1z5fA11 TYR 77 HB2 -0.08 -0.08 -0.26 -0.04 3.06 2.60 1z5fA11 TYR 77 HB3 -0.07 -0.04 -0.31 -0.04 2.98 2.52 1z5fA11 TYR 77 HD2 -0.01 -0.04 -0.44 -0.04 7.15 6.62 1z5fA11 TYR 77 HE2 0.02 0.21 -0.33 -0.04 6.85 6.71 1z5fA11 LYS 78 H 0.02 0.47 0.29 -0.55 8.42 8.65 1z5fA11 LYS 78 HA -0.10 0.12 0.88 -0.75 4.32 4.46 1z5fA11 LYS 78 HB2 -0.02 0.08 0.12 -0.04 1.87 2.00 1z5fA11 LYS 78 HB3 -0.03 0.05 0.01 -0.04 1.79 1.78 1z5fA11 LYS 78 HG2 -0.12 -0.05 -0.25 -0.04 1.46 1.00 1z5fA11 LYS 78 HG3 -0.04 0.03 -0.05 -0.04 1.46 1.35 1z5fA11 LYS 78 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 1z5fA11 LYS 78 HD3 -0.05 -0.03 0.07 -0.04 1.68 1.63 1z5fA11 LYS 78 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1z5fA11 LYS 78 HE3 -0.06 -0.00 -0.07 -0.04 2.99 2.82 1z5fA11 LEU 79 H -0.02 0.12 0.17 -0.55 8.37 8.09 1z5fA11 LEU 79 HA -0.00 0.15 0.73 -0.75 4.35 4.47 1z5fA11 LEU 79 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.63 1z5fA11 LEU 79 HB3 -0.01 -0.01 0.19 -0.04 1.64 1.76 1z5fA11 LEU 79 HG -0.02 -0.00 -0.27 -0.04 1.64 1.31 1z5fA11 LEU 79 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 1z5fA11 LEU 79 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.82 1z5fA11 SER 80 H 0.01 0.48 0.33 -0.55 8.46 8.74 1z5fA11 SER 80 HA 0.00 0.07 0.82 -0.75 4.49 4.63 1z5fA11 SER 80 HB2 0.00 0.01 -0.11 -0.04 3.95 3.81 1z5fA11 SER 80 HB3 0.01 0.08 0.03 -0.04 3.93 4.01 1z5fA11 SER 81 H 0.01 0.18 0.20 -0.55 8.46 8.30 1z5fA11 SER 81 HA 0.04 0.38 1.03 -0.75 4.49 5.19 1z5fA11 SER 81 HB2 0.04 0.10 -0.15 -0.04 3.95 3.90 1z5fA11 SER 81 HB3 0.01 -0.07 -0.10 -0.04 3.93 3.72 1z5fA11 SER 82 H 0.06 0.41 0.35 -0.55 8.46 8.74 1z5fA11 SER 82 HA 0.03 0.06 0.58 -0.75 4.49 4.40 1z5fA11 SER 82 HB2 0.02 0.12 -0.11 -0.04 3.95 3.94 1z5fA11 SER 82 HB3 0.04 0.01 -0.09 -0.04 3.93 3.85 1z5fA11 THR 83 H 0.04 0.17 0.15 -0.55 8.28 8.09 1z5fA11 THR 83 HA 0.09 0.34 0.68 -0.75 4.39 4.75 1z5fA11 THR 83 HB 0.03 -0.01 -0.08 -0.04 4.32 4.22 1z5fA11 THR 83 HG23 0.02 -0.02 -0.22 -0.04 1.22 0.96 1z5fA11 ASN 84 H 0.14 0.46 0.36 -0.55 8.53 8.95 1z5fA11 ASN 84 HA 0.08 0.11 0.68 -0.75 4.76 4.87 1z5fA11 ASN 84 HB2 0.06 -0.01 0.15 -0.04 2.88 3.04 1z5fA11 ASN 84 HB3 0.06 0.08 -0.14 -0.04 2.79 2.75 1z5fA11 ASN 84 HD21 0.06 -0.05 0.07 -0.04 7.03 7.06 1z5fA11 ASN 84 HD22 0.07 0.03 0.05 -0.04 7.74 7.85 1z5fA11 THR 85 H 0.09 0.15 0.22 -0.55 8.28 8.19 1z5fA11 THR 85 HA 0.18 -0.06 0.22 -0.75 4.39 3.96 1z5fA11 THR 85 HB 0.06 -0.03 -0.26 -0.04 4.32 4.05 1z5fA11 THR 85 HG23 0.09 -0.06 -0.36 -0.04 1.22 0.84 1z5fA11 ILE 86 H 0.04 0.02 0.13 -0.55 8.25 7.88 1z5fA11 ILE 86 HA 0.10 0.34 0.72 -0.75 4.18 4.60 1z5fA11 ILE 86 HB 0.24 0.10 0.01 -0.04 1.89 2.20 1z5fA11 ILE 86 HG12 -0.13 -0.15 -0.13 -0.04 1.49 1.04 1z5fA11 ILE 86 HG13 -0.04 0.06 -0.54 -0.04 1.21 0.65 1z5fA11 ILE 86 HG23 0.08 0.03 -0.28 -0.04 0.93 0.72 1z5fA11 ILE 86 HD13 -0.20 0.00 -0.14 -0.04 0.88 0.50 1z5fA11 CYS 87 H 0.12 0.22 0.02 -0.55 8.50 8.31 1z5fA11 CYS 87 HA 0.01 0.37 1.08 -0.75 4.58 5.28 1z5fA11 CYS 87 HB2 0.04 -0.01 -0.19 -0.04 2.97 2.77 1z5fA11 CYS 87 HB3 0.07 -0.11 0.01 -0.04 2.97 2.90 1z5fA11 ILE 88 H -0.02 0.45 0.28 -0.55 8.25 8.41 1z5fA11 ILE 88 HA 0.07 -0.02 0.86 -0.75 4.18 4.33 1z5fA11 ILE 88 HB -0.12 0.02 0.04 -0.04 1.89 1.78 1z5fA11 ILE 88 HG12 -0.14 -0.08 -0.37 -0.04 1.49 0.86 1z5fA11 ILE 88 HG13 -0.13 0.12 0.07 -0.04 1.21 1.22 1z5fA11 ILE 88 HG23 -0.14 -0.02 -0.32 -0.04 0.93 0.41 1z5fA11 ILE 88 HD13 -0.17 -0.05 -0.26 -0.04 0.88 0.36 1z5fA11 THR 89 H 0.03 0.42 0.30 -0.55 8.28 8.48 1z5fA11 THR 89 HA -0.03 0.34 1.07 -0.75 4.39 5.01 1z5fA11 THR 89 HB 0.07 -0.06 0.12 -0.04 4.32 4.41 1z5fA11 THR 89 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 1z5fA11 CYS 90 H -0.05 0.53 0.34 -0.55 8.50 8.76 1z5fA11 CYS 90 HA -0.13 0.09 0.77 -0.75 4.58 4.55 1z5fA11 CYS 90 HB2 -0.09 0.11 -0.04 -0.04 2.97 2.91 1z5fA11 CYS 90 HB3 -0.13 -0.19 -0.10 -0.04 2.97 2.51 1z5fA11 VAL 91 H -0.09 -0.04 -0.09 -0.55 8.24 7.47 1z5fA11 VAL 91 HA -0.04 0.27 0.31 -0.75 4.13 3.91 1z5fA11 VAL 91 HB -0.04 -0.05 0.11 -0.04 2.12 2.10 1z5fA11 VAL 91 HG13 -0.02 -0.02 0.00 -0.04 0.97 0.90 1z5fA11 VAL 91 HG23 -0.03 0.02 -0.31 -0.04 0.95 0.59 1z5fA11 ASN 92 H -0.04 0.10 0.05 -0.55 8.53 8.09 1z5fA11 ASN 92 HA -0.04 0.28 0.43 -0.75 4.76 4.68 1z5fA11 ASN 92 HB2 -0.03 -0.07 0.11 -0.04 2.88 2.85 1z5fA11 ASN 92 HB3 -0.03 0.04 0.20 -0.04 2.79 2.96 1z5fA11 ASN 92 HD21 -0.02 0.05 0.03 -0.04 7.03 7.05 1z5fA11 ASN 92 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.65 1z5fA11 GLN 93 H -0.07 0.65 -1.04 -0.55 8.47 7.46 1z5fA11 GLN 93 HA -0.11 0.21 0.34 -0.75 4.36 4.05 1z5fA11 GLN 93 HB2 -0.08 0.12 0.48 -0.04 2.15 2.63 1z5fA11 GLN 93 HB3 -0.10 0.00 0.36 -0.04 2.02 2.24 1z5fA11 GLN 93 HG2 -0.06 -0.34 0.06 -0.04 2.40 2.03 1z5fA11 GLN 93 HG3 -0.06 0.15 -0.29 -0.04 2.39 2.15 1z5fA11 GLN 93 HE21 -0.05 -0.10 0.07 -0.04 6.97 6.86 1z5fA11 GLN 93 HE22 -0.03 -0.07 0.03 -0.04 7.69 7.58 1z5fA11 LEU 94 H -0.14 -0.18 -0.23 -0.55 8.37 7.28 1z5fA11 LEU 94 HA -0.39 0.21 0.55 -0.75 4.35 3.96 1z5fA11 LEU 94 HB2 -0.09 -0.01 -0.44 -0.04 1.64 1.06 1z5fA11 LEU 94 HB3 -0.05 -0.12 -0.02 -0.04 1.64 1.41 1z5fA11 LEU 94 HG -0.33 0.01 0.01 -0.04 1.64 1.29 1z5fA11 LEU 94 HD13 -0.15 0.04 0.02 -0.04 0.93 0.79 1z5fA11 LEU 94 HD23 0.15 -0.05 -0.05 -0.04 0.89 0.91 1z5fA11 PRO 95 HA -0.24 0.06 0.37 -0.51 4.44 4.12 1z5fA11 PRO 95 HB2 -0.18 0.03 -0.11 -0.04 2.28 1.98 1z5fA11 PRO 95 HB3 -0.22 0.05 -0.12 -0.04 2.02 1.69 1z5fA11 PRO 95 HG2 -0.44 0.06 -0.18 -0.04 2.03 1.44 1z5fA11 PRO 95 HG3 -0.28 0.07 -0.16 -0.04 2.03 1.62 1z5fA11 PRO 95 HD2 -0.86 0.08 0.00 -0.04 3.68 2.87 1z5fA11 PRO 95 HD3 -0.40 0.20 -0.11 -0.04 3.65 3.30 1z5fA11 ILE 96 H -0.39 0.35 0.34 -0.55 8.25 8.00 1z5fA11 ILE 96 HA -0.92 0.13 0.56 -0.75 4.18 3.20 1z5fA11 ILE 96 HB -0.23 -0.08 0.01 -0.04 1.89 1.54 1z5fA11 ILE 96 HG12 -0.14 -0.05 -0.08 -0.04 1.49 1.17 1z5fA11 ILE 96 HG13 -0.21 0.08 0.02 -0.04 1.21 1.06 1z5fA11 ILE 96 HG23 -0.02 0.10 -0.29 -0.04 0.93 0.68 1z5fA11 ILE 96 HD13 -0.42 -0.00 -0.29 -0.04 0.88 0.12 1z5fA11 HIS 97 H -0.43 0.24 0.25 -0.55 8.41 7.93 1z5fA11 HIS 97 HA 0.11 0.21 1.00 -0.75 4.63 5.19 1z5fA11 HIS 97 HB2 -0.09 0.02 0.14 -0.04 3.26 3.29 1z5fA11 HIS 97 HB3 0.03 -0.01 -0.03 -0.04 3.20 3.15 1z5fA11 HIS 97 HD2 0.18 0.02 0.08 -0.04 6.97 7.21 1z5fA11 HIS 97 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 1z5fA11 PHE 98 H 0.86 0.21 0.07 -0.55 8.34 8.93 1z5fA11 PHE 98 HA 0.36 0.08 0.70 -0.75 4.62 5.00 1z5fA11 PHE 98 HB2 0.35 -0.04 0.06 -0.04 3.15 3.48 1z5fA11 PHE 98 HB3 0.06 0.05 0.10 -0.04 3.06 3.23 1z5fA11 PHE 98 HD2 -0.34 -0.01 -0.08 -0.04 7.28 6.81 1z5fA11 PHE 98 HE2 -0.05 0.03 -0.07 -0.04 7.38 7.25 1z5fA11 PHE 98 HZ -0.00 -0.01 -0.10 -0.04 7.32 7.17 1z5fA11 ALA 99 H 0.31 0.32 0.33 -0.55 8.40 8.81 1z5fA11 ALA 99 HA 0.11 -0.02 0.34 -0.75 4.34 4.01 1z5fA11 ALA 99 HB3 0.10 -0.08 -0.02 -0.04 1.41 1.37 1z5fA11 GLY 100 H 0.20 0.16 -0.03 -0.55 8.43 8.21 1z5fA11 GLY 100 HA2 -0.09 0.12 0.44 -0.51 4.01 3.97 1z5fA11 GLY 100 HA3 -0.00 -0.03 0.37 -0.51 4.01 3.84 1z5fA11 VAL 101 H 0.00 0.21 0.17 -0.55 8.24 8.08 1z5fA11 VAL 101 HA 0.06 0.17 0.90 -0.75 4.13 4.50 1z5fA11 VAL 101 HB -0.06 0.04 -0.10 -0.04 2.12 1.96 1z5fA11 VAL 101 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.85 1z5fA11 VAL 101 HG23 0.02 -0.00 0.02 -0.04 0.95 0.94 1z5fA11 GLY 102 H 0.07 0.13 0.19 -0.55 8.43 8.27 1z5fA11 GLY 102 HA2 0.06 0.03 0.35 -0.51 4.01 3.94 1z5fA11 GLY 102 HA3 0.04 -0.02 0.43 -0.51 4.01 3.95 1z5fA11 SER 103 H 0.03 0.01 0.10 -0.55 8.46 8.06 1z5fA11 SER 103 HA 0.04 0.08 0.29 -0.75 4.49 4.14 1z5fA11 SER 103 HB2 0.03 0.02 0.03 -0.04 3.95 3.98 1z5fA11 SER 103 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 1z5fA11 CYS 104 H 0.02 0.10 -0.07 -0.55 8.50 8.00 1z5fA11 CYS 104 HA 0.02 0.18 0.67 -0.75 4.58 4.69 1z5fA11 CYS 104 HB2 0.02 0.01 0.10 -0.04 2.97 3.06 1z5fA11 CYS 104 HB3 0.03 0.04 -0.16 -0.04 2.97 2.84 1z5fA11 PRO 105 HA 0.01 0.13 0.28 -0.51 4.44 4.35 1z5fA11 PRO 105 HB2 0.01 0.05 0.04 -0.04 2.28 2.33 1z5fA11 PRO 105 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1z5fA11 PRO 105 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 1z5fA11 PRO 105 HG3 0.01 0.03 -0.02 -0.04 2.03 2.01 1z5fA11 PRO 105 HD2 0.01 0.22 -0.14 -0.04 3.68 3.73 1z5fA11 PRO 105 HD3 0.02 -0.04 -0.21 -0.04 3.65 3.37