============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 -12.575 0.027 7.114 -99.200 -91.000 TYR 7 0.840 -5.884 6.044 5.699 -99.200 -91.000 HIS 15 0.900 -1.543 11.393 -0.487 -99.200 -91.000 TRP 22 1.040 -0.037 7.841 1.242 -99.200 -91.000 TRP6 22 1.020 -2.219 7.772 2.230 -99.200 -91.000 HIS 26 0.900 -3.788 -7.385 -2.638 -99.200 -91.000 HIS 27 0.900 -7.951 -4.921 2.478 -99.200 -91.000 TYR 30 0.840 1.975 -1.764 2.091 -99.200 -91.000 PHE 35 1.000 11.894 0.166 1.461 -99.200 -91.000 HIS 39 0.900 15.519 -1.087 1.105 -99.200 -91.000 PHE 58 1.000 6.308 -8.561 -1.795 -99.200 -91.000 HIS 63 0.900 20.309 -6.808 0.834 -99.200 -91.000 TYR 74 0.840 9.196 1.097 7.713 -99.200 -91.000 HIS 80 0.900 -15.604 2.398 2.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i87A12 ASP 1 H -0.04 0.00 0.19 -0.55 8.40 8.01 1i87A12 ASP 1 HA -0.03 -0.13 0.24 -0.75 4.63 3.96 1i87A12 ASP 1 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 1i87A12 ASP 1 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.64 1i87A12 LYS 2 H -0.04 0.06 0.07 -0.55 8.42 7.96 1i87A12 LYS 2 HA -0.04 0.01 0.32 -0.75 4.32 3.86 1i87A12 LYS 2 HB2 -0.06 0.16 -0.53 -0.04 1.87 1.40 1i87A12 LYS 2 HB3 -0.07 -0.03 -0.01 -0.04 1.79 1.65 1i87A12 LYS 2 HG2 -0.03 0.03 -0.05 -0.04 1.46 1.36 1i87A12 LYS 2 HG3 -0.03 0.01 0.04 -0.04 1.46 1.43 1i87A12 LYS 2 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.54 1i87A12 LYS 2 HD3 -0.03 0.02 -0.32 -0.04 1.68 1.32 1i87A12 LYS 2 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1i87A12 LYS 2 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1i87A12 ASP 3 H -0.07 0.11 0.05 -0.55 8.40 7.94 1i87A12 ASP 3 HA -0.09 0.09 0.55 -0.75 4.63 4.42 1i87A12 ASP 3 HB2 -0.08 -0.00 0.22 -0.04 2.71 2.81 1i87A12 ASP 3 HB3 -0.09 0.03 0.12 -0.04 2.70 2.72 1i87A12 VAL 4 H -0.13 0.39 0.02 -0.55 8.24 7.98 1i87A12 VAL 4 HA -0.18 0.01 0.42 -0.75 4.13 3.63 1i87A12 VAL 4 HB -0.24 0.20 -0.21 -0.04 2.12 1.83 1i87A12 VAL 4 HG13 -0.30 -0.05 -0.21 -0.04 0.97 0.37 1i87A12 VAL 4 HG23 -0.18 -0.00 -0.12 -0.04 0.95 0.61 1i87A12 LYS 5 H -0.25 0.22 0.21 -0.55 8.42 8.05 1i87A12 LYS 5 HA -0.26 0.10 0.48 -0.75 4.32 3.89 1i87A12 LYS 5 HB2 -0.27 0.09 0.10 -0.04 1.87 1.75 1i87A12 LYS 5 HB3 -0.84 -0.04 -0.09 -0.04 1.79 0.78 1i87A12 LYS 5 HG2 -0.16 -0.04 0.04 -0.04 1.46 1.25 1i87A12 LYS 5 HG3 -0.13 0.00 -0.05 -0.04 1.46 1.25 1i87A12 LYS 5 HD2 -0.05 -0.00 -0.05 -0.04 1.69 1.54 1i87A12 LYS 5 HD3 -0.17 -0.01 -0.08 -0.04 1.68 1.39 1i87A12 LYS 5 HE2 -0.07 0.01 -0.06 -0.04 2.99 2.83 1i87A12 LYS 5 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.82 1i87A12 TYR 6 H -0.09 0.13 0.11 -0.55 8.29 7.90 1i87A12 TYR 6 HA -0.02 0.10 0.39 -0.75 4.56 4.27 1i87A12 TYR 6 HB2 0.02 -0.04 0.22 -0.04 3.06 3.22 1i87A12 TYR 6 HB3 0.22 -0.01 0.10 -0.04 2.98 3.25 1i87A12 TYR 6 HD2 0.06 0.03 -0.10 -0.04 7.15 7.09 1i87A12 TYR 6 HE2 0.01 0.03 0.03 -0.04 6.85 6.88 1i87A12 TYR 7 H 0.10 0.47 0.20 -0.55 8.29 8.51 1i87A12 TYR 7 HA 0.15 0.07 0.43 -0.75 4.56 4.46 1i87A12 TYR 7 HB2 0.15 0.30 0.13 -0.04 3.06 3.59 1i87A12 TYR 7 HB3 0.27 -0.16 0.14 -0.04 2.98 3.18 1i87A12 TYR 7 HD2 0.08 0.01 -0.04 -0.04 7.15 7.16 1i87A12 TYR 7 HE2 0.01 -0.02 -0.30 -0.04 6.85 6.50 1i87A12 THR 8 H 0.34 0.14 0.16 -0.55 8.28 8.37 1i87A12 THR 8 HA 0.18 0.18 0.89 -0.75 4.39 4.89 1i87A12 THR 8 HB 0.08 -0.13 0.17 -0.04 4.32 4.39 1i87A12 THR 8 HG23 0.03 0.06 -0.15 -0.04 1.22 1.12 1i87A12 LEU 9 H 0.10 0.20 0.19 -0.55 8.37 8.32 1i87A12 LEU 9 HA 0.12 0.17 0.55 -0.75 4.35 4.43 1i87A12 LEU 9 HB2 0.09 -0.04 0.15 -0.04 1.64 1.80 1i87A12 LEU 9 HB3 0.06 0.08 0.03 -0.04 1.64 1.77 1i87A12 LEU 9 HG 0.07 0.01 0.06 -0.04 1.64 1.74 1i87A12 LEU 9 HD13 0.10 0.00 -0.06 -0.04 0.93 0.92 1i87A12 LEU 9 HD23 0.05 0.04 -0.00 -0.04 0.89 0.94 1i87A12 GLU 10 H 0.06 0.02 -0.00 -0.55 8.60 8.13 1i87A12 GLU 10 HA 0.03 0.22 0.47 -0.75 4.29 4.25 1i87A12 GLU 10 HB2 0.03 -0.09 0.09 -0.04 2.09 2.08 1i87A12 GLU 10 HB3 0.02 0.10 -0.04 -0.04 1.99 2.03 1i87A12 GLU 10 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 1i87A12 GLU 10 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.25 1i87A12 GLU 11 H 0.07 -0.09 -0.37 -0.55 8.60 7.68 1i87A12 GLU 11 HA -0.01 0.18 0.39 -0.75 4.29 4.09 1i87A12 GLU 11 HB2 0.09 0.00 0.03 -0.04 2.09 2.17 1i87A12 GLU 11 HB3 0.16 -0.11 0.06 -0.04 1.99 2.06 1i87A12 GLU 11 HG2 0.02 0.01 -0.15 -0.04 2.34 2.18 1i87A12 GLU 11 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 1i87A12 ILE 12 H 0.10 0.15 -0.33 -0.55 8.25 7.62 1i87A12 ILE 12 HA -0.12 0.07 0.46 -0.75 4.18 3.83 1i87A12 ILE 12 HB 0.17 0.04 0.11 -0.04 1.89 2.16 1i87A12 ILE 12 HG12 0.59 -0.04 -0.07 -0.04 1.49 1.93 1i87A12 ILE 12 HG13 0.31 -0.10 0.06 -0.04 1.21 1.43 1i87A12 ILE 12 HG23 0.31 -0.01 -0.04 -0.04 0.93 1.14 1i87A12 ILE 12 HD13 0.22 -0.05 -0.15 -0.04 0.88 0.87 1i87A12 GLN 13 H 0.05 0.21 -0.45 -0.55 8.47 7.73 1i87A12 GLN 13 HA 0.05 0.08 0.57 -0.75 4.36 4.30 1i87A12 GLN 13 HB2 0.04 0.11 0.25 -0.04 2.15 2.50 1i87A12 GLN 13 HB3 0.03 -0.04 0.22 -0.04 2.02 2.18 1i87A12 GLN 13 HG2 0.06 -0.02 -0.01 -0.04 2.40 2.39 1i87A12 GLN 13 HG3 0.07 0.07 0.09 -0.04 2.39 2.58 1i87A12 GLN 13 HE21 0.06 -0.04 0.02 -0.04 6.97 6.96 1i87A12 GLN 13 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 1i87A12 LYS 14 H 0.08 0.33 -0.72 -0.55 8.42 7.55 1i87A12 LYS 14 HA -0.06 0.12 0.59 -0.75 4.32 4.21 1i87A12 LYS 14 HB2 -0.05 0.11 -0.16 -0.04 1.87 1.73 1i87A12 LYS 14 HB3 -0.20 -0.08 0.16 -0.04 1.79 1.63 1i87A12 LYS 14 HG2 -0.05 0.00 0.14 -0.04 1.46 1.51 1i87A12 LYS 14 HG3 -0.03 0.24 -0.17 -0.04 1.46 1.45 1i87A12 LYS 14 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.52 1i87A12 LYS 14 HD3 -0.10 -0.06 0.03 -0.04 1.68 1.51 1i87A12 LYS 14 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 1i87A12 LYS 14 HE3 -0.04 -0.05 -0.00 -0.04 2.99 2.85 1i87A12 HIS 15 H 0.05 0.20 -0.03 -0.55 8.41 8.09 1i87A12 HIS 15 HA -0.17 0.16 0.91 -0.75 4.63 4.77 1i87A12 HIS 15 HB2 -0.25 0.03 0.25 -0.04 3.26 3.26 1i87A12 HIS 15 HB3 -0.22 -0.03 0.10 -0.04 3.20 3.01 1i87A12 HIS 15 HD2 -0.46 -0.06 -0.05 -0.04 6.97 6.36 1i87A12 HIS 15 HE1 -0.76 0.05 -0.02 -0.04 7.75 6.97 1i87A12 LYS 16 H -0.07 0.21 -0.06 -0.55 8.42 7.95 1i87A12 LYS 16 HA 0.02 0.23 0.87 -0.75 4.32 4.69 1i87A12 LYS 16 HB2 -0.02 -0.01 0.03 -0.04 1.87 1.82 1i87A12 LYS 16 HB3 -0.00 0.01 0.20 -0.04 1.79 1.96 1i87A12 LYS 16 HG2 0.02 0.09 -0.02 -0.04 1.46 1.51 1i87A12 LYS 16 HG3 0.00 -0.04 -0.23 -0.04 1.46 1.15 1i87A12 LYS 16 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1i87A12 LYS 16 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1i87A12 LYS 16 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1i87A12 LYS 16 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.94 1i87A12 ASP 17 H 0.01 0.14 -0.13 -0.55 8.40 7.88 1i87A12 ASP 17 HA -0.00 0.22 0.82 -0.75 4.63 4.92 1i87A12 ASP 17 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 1i87A12 ASP 17 HB3 0.00 -0.02 0.04 -0.04 2.70 2.69 1i87A12 SER 18 H 0.01 0.16 0.09 -0.55 8.46 8.18 1i87A12 SER 18 HA 0.03 0.19 0.59 -0.75 4.49 4.55 1i87A12 SER 18 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 1i87A12 SER 18 HB3 0.02 0.05 0.23 -0.04 3.93 4.19 1i87A12 LYS 19 H 0.05 0.14 -0.57 -0.55 8.42 7.48 1i87A12 LYS 19 HA 0.04 0.24 0.88 -0.75 4.32 4.73 1i87A12 LYS 19 HB2 0.03 -0.01 -0.14 -0.04 1.87 1.71 1i87A12 LYS 19 HB3 0.05 -0.06 0.03 -0.04 1.79 1.77 1i87A12 LYS 19 HG2 0.07 -0.03 -0.15 -0.04 1.46 1.31 1i87A12 LYS 19 HG3 0.05 0.06 0.06 -0.04 1.46 1.59 1i87A12 LYS 19 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1i87A12 LYS 19 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1i87A12 LYS 19 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 1i87A12 LYS 19 HE3 0.03 0.05 -0.02 -0.04 2.99 3.01 1i87A12 SER 20 H 0.09 0.09 0.12 -0.55 8.46 8.21 1i87A12 SER 20 HA 0.12 0.16 0.68 -0.75 4.49 4.70 1i87A12 SER 20 HB2 0.22 -0.08 0.02 -0.04 3.95 4.07 1i87A12 SER 20 HB3 0.15 0.09 -0.24 -0.04 3.93 3.88 1i87A12 THR 21 H 0.18 0.10 0.06 -0.55 8.28 8.07 1i87A12 THR 21 HA 0.19 0.23 0.89 -0.75 4.39 4.95 1i87A12 THR 21 HB 0.10 0.09 -0.17 -0.04 4.32 4.31 1i87A12 THR 21 HG23 0.10 -0.03 0.01 -0.04 1.22 1.26 1i87A12 TRP 22 H 0.31 0.25 0.13 -0.55 7.97 8.11 1i87A12 TRP 22 HA -0.05 0.35 0.79 -0.75 4.62 4.95 1i87A12 TRP 22 HB2 -0.15 0.06 0.26 -0.04 3.23 3.36 1i87A12 TRP 22 HB3 -0.15 -0.03 0.13 -0.04 3.23 3.13 1i87A12 TRP 22 HD1 -0.11 -0.14 -0.49 -0.04 7.22 6.44 1i87A12 TRP 22 HE1 -0.14 -0.02 -0.11 -0.04 10.20 9.90 1i87A12 TRP 22 HE3 -0.28 -0.04 -0.03 -0.04 7.59 7.20 1i87A12 TRP 22 HZ2 -0.23 0.01 -0.08 -0.04 7.44 7.10 1i87A12 TRP 22 HZ3 -0.53 -0.08 -0.15 -0.04 7.13 6.34 1i87A12 TRP 22 HH2 -0.80 -0.01 -0.10 -0.04 7.19 6.23 1i87A12 VAL 23 H 0.05 0.45 0.18 -0.55 8.24 8.37 1i87A12 VAL 23 HA 0.03 0.05 0.52 -0.75 4.13 3.98 1i87A12 VAL 23 HB -0.09 -0.07 0.12 -0.04 2.12 2.05 1i87A12 VAL 23 HG13 -0.23 0.03 -0.18 -0.04 0.97 0.55 1i87A12 VAL 23 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 1i87A12 ILE 24 H 0.01 0.14 0.23 -0.55 8.25 8.07 1i87A12 ILE 24 HA 0.10 0.39 1.03 -0.75 4.18 4.94 1i87A12 ILE 24 HB 0.06 -0.13 0.16 -0.04 1.89 1.94 1i87A12 ILE 24 HG12 0.12 -0.02 -0.12 -0.04 1.49 1.44 1i87A12 ILE 24 HG13 0.10 0.02 -0.39 -0.04 1.21 0.90 1i87A12 ILE 24 HG23 0.07 -0.03 -0.24 -0.04 0.93 0.69 1i87A12 ILE 24 HD13 0.12 0.03 0.07 -0.04 0.88 1.05 1i87A12 LEU 25 H 0.04 0.46 0.09 -0.55 8.37 8.42 1i87A12 LEU 25 HA -0.09 0.27 0.82 -0.75 4.35 4.59 1i87A12 LEU 25 HB2 -0.04 -0.04 0.11 -0.04 1.64 1.63 1i87A12 LEU 25 HB3 -0.30 0.01 0.18 -0.04 1.64 1.49 1i87A12 LEU 25 HG -0.24 0.13 -0.04 -0.04 1.64 1.45 1i87A12 LEU 25 HD13 -0.49 0.04 -0.32 -0.04 0.93 0.11 1i87A12 LEU 25 HD23 -0.50 -0.02 -0.06 -0.04 0.89 0.26 1i87A12 HIS 26 H 0.06 0.05 -0.11 -0.55 8.41 7.86 1i87A12 HIS 26 HA 0.04 0.01 0.26 -0.75 4.63 4.18 1i87A12 HIS 26 HB2 0.00 0.08 0.17 -0.04 3.26 3.48 1i87A12 HIS 26 HB3 0.00 -0.18 0.01 -0.04 3.20 2.99 1i87A12 HIS 26 HD2 0.02 -0.06 -0.02 -0.04 6.97 6.86 1i87A12 HIS 26 HE1 -0.04 -0.18 -0.08 -0.04 7.75 7.40 1i87A12 HIS 27 H -0.02 -0.08 -0.83 -0.55 8.41 6.93 1i87A12 HIS 27 HA 0.01 0.02 0.38 -0.75 4.63 4.29 1i87A12 HIS 27 HB2 -0.08 0.29 -0.26 -0.04 3.26 3.17 1i87A12 HIS 27 HB3 -0.17 -0.11 0.03 -0.04 3.20 2.91 1i87A12 HIS 27 HD2 0.01 0.01 -0.02 -0.04 6.97 6.93 1i87A12 HIS 27 HE1 0.08 0.04 -0.01 -0.04 7.75 7.81 1i87A12 LYS 28 H -0.07 0.28 0.09 -0.55 8.42 8.16 1i87A12 LYS 28 HA -0.16 0.15 0.70 -0.75 4.32 4.25 1i87A12 LYS 28 HB2 0.06 -0.02 0.14 -0.04 1.87 2.00 1i87A12 LYS 28 HB3 -0.35 0.03 -0.05 -0.04 1.79 1.38 1i87A12 LYS 28 HG2 -0.28 0.06 0.02 -0.04 1.46 1.22 1i87A12 LYS 28 HG3 -0.30 -0.04 -0.01 -0.04 1.46 1.06 1i87A12 LYS 28 HD2 -0.07 0.01 0.02 -0.04 1.69 1.60 1i87A12 LYS 28 HD3 -0.18 0.01 -0.02 -0.04 1.68 1.46 1i87A12 LYS 28 HE2 -0.18 0.01 -0.03 -0.04 2.99 2.75 1i87A12 LYS 28 HE3 -0.17 0.00 -0.02 -0.04 2.99 2.76 1i87A12 VAL 29 H -0.19 0.68 0.32 -0.55 8.24 8.50 1i87A12 VAL 29 HA -0.02 0.19 0.80 -0.75 4.13 4.35 1i87A12 VAL 29 HB -0.33 -0.13 0.05 -0.04 2.12 1.67 1i87A12 VAL 29 HG13 -0.77 0.01 -0.19 -0.04 0.97 -0.02 1i87A12 VAL 29 HG23 0.08 0.00 -0.35 -0.04 0.95 0.64 1i87A12 TYR 30 H 0.14 0.99 0.26 -0.55 8.29 9.12 1i87A12 TYR 30 HA -0.24 0.04 0.83 -0.75 4.56 4.43 1i87A12 TYR 30 HB2 -0.15 0.10 0.27 -0.04 3.06 3.25 1i87A12 TYR 30 HB3 -0.15 -0.03 -0.05 -0.04 2.98 2.72 1i87A12 TYR 30 HD2 -0.14 0.10 -0.15 -0.04 7.15 6.91 1i87A12 TYR 30 HE2 -0.14 -0.10 -0.12 -0.04 6.85 6.44 1i87A12 ASP 31 H -0.29 0.30 0.20 -0.55 8.40 8.07 1i87A12 ASP 31 HA -0.25 0.21 0.78 -0.75 4.63 4.62 1i87A12 ASP 31 HB2 -0.58 -0.01 0.01 -0.04 2.71 2.09 1i87A12 ASP 31 HB3 -0.17 0.08 0.15 -0.04 2.70 2.72 1i87A12 LEU 32 H 0.03 0.57 0.13 -0.55 8.37 8.55 1i87A12 LEU 32 HA 0.09 0.15 0.67 -0.75 4.35 4.50 1i87A12 LEU 32 HB2 0.06 0.05 0.19 -0.04 1.64 1.89 1i87A12 LEU 32 HB3 0.01 -0.05 0.17 -0.04 1.64 1.74 1i87A12 LEU 32 HG 0.08 -0.03 -0.27 -0.04 1.64 1.38 1i87A12 LEU 32 HD13 -0.02 0.07 0.04 -0.04 0.93 0.98 1i87A12 LEU 32 HD23 -0.17 0.01 -0.05 -0.04 0.89 0.63 1i87A12 THR 33 H 0.11 0.38 -0.50 -0.55 8.28 7.72 1i87A12 THR 33 HA 0.10 0.13 0.57 -0.75 4.39 4.44 1i87A12 THR 33 HB 0.13 -0.11 0.12 -0.04 4.32 4.42 1i87A12 THR 33 HG23 0.11 -0.02 0.03 -0.04 1.22 1.30 1i87A12 LYS 34 H 0.15 0.14 -0.08 -0.55 8.42 8.07 1i87A12 LYS 34 HA 0.09 0.16 0.55 -0.75 4.32 4.36 1i87A12 LYS 34 HB2 0.23 0.01 0.13 -0.04 1.87 2.20 1i87A12 LYS 34 HB3 0.38 0.03 0.07 -0.04 1.79 2.22 1i87A12 LYS 34 HG2 0.30 0.01 0.01 -0.04 1.46 1.74 1i87A12 LYS 34 HG3 0.14 0.02 0.11 -0.04 1.46 1.69 1i87A12 LYS 34 HD2 0.28 0.03 0.06 -0.04 1.69 2.01 1i87A12 LYS 34 HD3 0.20 0.01 0.03 -0.04 1.68 1.88 1i87A12 LYS 34 HE2 0.09 0.01 0.03 -0.04 2.99 3.08 1i87A12 LYS 34 HE3 0.12 -0.03 0.02 -0.04 2.99 3.06 1i87A12 PHE 35 H 0.08 0.04 -0.37 -0.55 8.34 7.54 1i87A12 PHE 35 HA -0.17 0.12 0.59 -0.75 4.62 4.41 1i87A12 PHE 35 HB2 -0.49 -0.00 0.07 -0.04 3.15 2.69 1i87A12 PHE 35 HB3 -0.14 0.10 0.11 -0.04 3.06 3.08 1i87A12 PHE 35 HD2 -0.19 0.04 -0.11 -0.04 7.28 6.97 1i87A12 PHE 35 HE2 -0.29 -0.01 -0.04 -0.04 7.38 7.00 1i87A12 PHE 35 HZ -1.15 0.03 -0.01 -0.04 7.32 6.15 1i87A12 LEU 36 H 0.11 0.27 -0.19 -0.55 8.37 8.02 1i87A12 LEU 36 HA 0.06 -0.06 0.31 -0.75 4.35 3.91 1i87A12 LEU 36 HB2 0.09 0.06 0.20 -0.04 1.64 1.95 1i87A12 LEU 36 HB3 0.05 0.10 0.04 -0.04 1.64 1.78 1i87A12 LEU 36 HG 0.09 -0.13 0.04 -0.04 1.64 1.59 1i87A12 LEU 36 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 1i87A12 LEU 36 HD23 0.03 0.07 -0.01 -0.04 0.89 0.94 1i87A12 GLU 37 H 0.00 0.16 -0.27 -0.55 8.60 7.94 1i87A12 GLU 37 HA -0.03 0.08 0.36 -0.75 4.29 3.94 1i87A12 GLU 37 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1i87A12 GLU 37 HB3 0.01 -0.01 0.09 -0.04 1.99 2.05 1i87A12 GLU 37 HG2 0.03 -0.04 0.10 -0.04 2.34 2.39 1i87A12 GLU 37 HG3 -0.02 -0.05 -0.08 -0.04 2.34 2.15 1i87A12 GLU 38 H -0.13 -0.02 -0.68 -0.55 8.60 7.22 1i87A12 GLU 38 HA -0.13 0.02 0.51 -0.75 4.29 3.93 1i87A12 GLU 38 HB2 -0.27 -0.02 0.29 -0.04 2.09 2.05 1i87A12 GLU 38 HB3 -0.24 -0.06 0.09 -0.04 1.99 1.73 1i87A12 GLU 38 HG2 -0.06 -0.01 0.02 -0.04 2.34 2.25 1i87A12 GLU 38 HG3 -0.04 0.16 0.09 -0.04 2.34 2.51 1i87A12 HIS 39 H -0.55 0.40 0.14 -0.55 8.41 7.86 1i87A12 HIS 39 HA -0.27 0.08 0.51 -0.75 4.63 4.19 1i87A12 HIS 39 HB2 -1.35 0.08 0.12 -0.04 3.26 2.07 1i87A12 HIS 39 HB3 -0.25 -0.14 0.09 -0.04 3.20 2.85 1i87A12 HIS 39 HD2 -0.07 0.00 0.05 -0.04 6.97 6.91 1i87A12 HIS 39 HE1 0.06 -0.00 0.00 -0.04 7.75 7.77 1i87A12 PRO 40 HA -0.04 0.13 0.31 -0.51 4.44 4.33 1i87A12 PRO 40 HB2 0.02 -0.13 0.00 -0.04 2.28 2.13 1i87A12 PRO 40 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1i87A12 PRO 40 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1i87A12 PRO 40 HG3 -0.04 0.08 0.09 -0.04 2.03 2.12 1i87A12 PRO 40 HD2 0.11 0.02 0.19 -0.04 3.68 3.95 1i87A12 PRO 40 HD3 -0.11 0.17 0.22 -0.04 3.65 3.89 1i87A12 GLY 41 H 0.06 0.00 -0.42 -0.55 8.43 7.52 1i87A12 GLY 41 HA2 0.11 -0.10 0.17 -0.51 4.01 3.69 1i87A12 GLY 41 HA3 0.05 0.20 0.38 -0.51 4.01 4.13 1i87A12 GLY 42 H 0.05 0.05 -0.22 -0.55 8.43 7.77 1i87A12 GLY 42 HA2 0.03 0.19 0.34 -0.51 4.01 4.06 1i87A12 GLY 42 HA3 0.03 0.02 0.25 -0.51 4.01 3.79 1i87A12 GLU 43 H 0.04 0.81 -0.06 -0.55 8.60 8.84 1i87A12 GLU 43 HA 0.04 0.07 0.30 -0.75 4.29 3.95 1i87A12 GLU 43 HB2 0.03 0.12 -0.44 -0.04 2.09 1.75 1i87A12 GLU 43 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 1i87A12 GLU 43 HG2 0.03 0.01 -0.00 -0.04 2.34 2.33 1i87A12 GLU 43 HG3 0.03 0.05 -0.01 -0.04 2.34 2.37 1i87A12 GLU 44 H 0.03 0.39 0.30 -0.55 8.60 8.76 1i87A12 GLU 44 HA 0.02 0.11 0.50 -0.75 4.29 4.16 1i87A12 GLU 44 HB2 0.01 -0.09 0.20 -0.04 2.09 2.17 1i87A12 GLU 44 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 1i87A12 GLU 44 HG2 0.02 0.19 0.02 -0.04 2.34 2.53 1i87A12 GLU 44 HG3 0.01 0.00 0.05 -0.04 2.34 2.37 1i87A12 VAL 45 H 0.05 0.30 -1.01 -0.55 8.24 7.03 1i87A12 VAL 45 HA 0.04 0.10 0.27 -0.75 4.13 3.78 1i87A12 VAL 45 HB 0.09 -0.21 -0.13 -0.04 2.12 1.83 1i87A12 VAL 45 HG13 0.13 0.00 -0.14 -0.04 0.97 0.92 1i87A12 VAL 45 HG23 0.18 -0.00 -0.07 -0.04 0.95 1.02 1i87A12 LEU 46 H -0.01 0.07 -0.40 -0.55 8.37 7.49 1i87A12 LEU 46 HA -0.06 0.20 0.52 -0.75 4.35 4.25 1i87A12 LEU 46 HB2 -0.10 -0.06 0.01 -0.04 1.64 1.45 1i87A12 LEU 46 HB3 -0.19 0.06 0.09 -0.04 1.64 1.56 1i87A12 LEU 46 HG -0.30 0.06 -0.13 -0.04 1.64 1.23 1i87A12 LEU 46 HD13 -0.20 -0.03 -0.08 -0.04 0.93 0.58 1i87A12 LEU 46 HD23 -0.37 -0.01 -0.07 -0.04 0.89 0.40 1i87A12 ARG 47 H 0.00 0.37 -0.55 -0.55 8.46 7.72 1i87A12 ARG 47 HA 0.02 -0.03 0.27 -0.75 4.34 3.84 1i87A12 ARG 47 HB2 0.08 -0.12 -0.08 -0.04 1.90 1.73 1i87A12 ARG 47 HB3 0.02 0.21 0.06 -0.04 1.80 2.04 1i87A12 ARG 47 HG2 0.02 0.05 0.19 -0.04 1.67 1.89 1i87A12 ARG 47 HG3 0.04 -0.06 0.13 -0.04 1.67 1.74 1i87A12 ARG 47 HD2 0.06 -0.03 0.08 -0.04 3.22 3.29 1i87A12 ARG 47 HD3 0.15 -0.04 0.02 -0.04 3.22 3.31 1i87A12 GLU 48 H 0.00 0.11 -0.26 -0.55 8.60 7.91 1i87A12 GLU 48 HA 0.01 -0.15 0.28 -0.75 4.29 3.67 1i87A12 GLU 48 HB2 0.01 -0.07 -0.31 -0.04 2.09 1.68 1i87A12 GLU 48 HB3 0.01 0.33 0.03 -0.04 1.99 2.32 1i87A12 GLU 48 HG2 0.02 -0.08 0.09 -0.04 2.34 2.33 1i87A12 GLU 48 HG3 0.02 -0.07 0.09 -0.04 2.34 2.34 1i87A12 GLN 49 H 0.02 -0.02 0.10 -0.55 8.47 8.02 1i87A12 GLN 49 HA -0.00 -0.01 0.51 -0.75 4.36 4.11 1i87A12 GLN 49 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 1i87A12 GLN 49 HB3 0.04 -0.14 0.23 -0.04 2.02 2.11 1i87A12 GLN 49 HG2 0.03 -0.08 -0.06 -0.04 2.40 2.26 1i87A12 GLN 49 HG3 0.04 0.02 0.04 -0.04 2.39 2.45 1i87A12 GLN 49 HE21 0.07 -0.06 0.08 -0.04 6.97 7.01 1i87A12 GLN 49 HE22 0.11 0.23 0.14 -0.04 7.69 8.13 1i87A12 ALA 50 H 0.03 -0.03 0.19 -0.55 8.40 8.04 1i87A12 ALA 50 HA 0.04 -0.14 0.44 -0.75 4.34 3.93 1i87A12 ALA 50 HB3 0.03 0.02 -0.01 -0.04 1.41 1.40 1i87A12 GLY 51 H 0.06 -0.20 0.19 -0.55 8.43 7.93 1i87A12 GLY 51 HA2 0.02 0.22 0.45 -0.51 4.01 4.19 1i87A12 GLY 51 HA3 0.16 -0.19 0.34 -0.51 4.01 3.81 1i87A12 GLY 52 H 0.10 -0.11 -0.06 -0.55 8.43 7.80 1i87A12 GLY 52 HA2 0.00 -0.05 0.36 -0.51 4.01 3.81 1i87A12 GLY 52 HA3 0.00 0.08 0.42 -0.51 4.01 4.00 1i87A12 ASP 53 H -0.02 0.34 0.35 -0.55 8.40 8.52 1i87A12 ASP 53 HA -0.12 0.03 0.50 -0.75 4.63 4.29 1i87A12 ASP 53 HB2 -0.02 0.13 0.18 -0.04 2.71 2.96 1i87A12 ASP 53 HB3 -0.03 -0.11 0.13 -0.04 2.70 2.65 1i87A12 ALA 54 H -0.07 0.02 0.05 -0.55 8.40 7.85 1i87A12 ALA 54 HA -0.05 0.15 0.41 -0.75 4.34 4.09 1i87A12 ALA 54 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1i87A12 THR 55 H 0.01 0.10 0.06 -0.55 8.28 7.90 1i87A12 THR 55 HA -0.41 0.16 0.48 -0.75 4.39 3.85 1i87A12 THR 55 HB -0.17 -0.03 0.07 -0.04 4.32 4.15 1i87A12 THR 55 HG23 -0.28 0.01 0.00 -0.04 1.22 0.92 1i87A12 GLU 56 H 0.19 0.50 0.08 -0.55 8.60 8.82 1i87A12 GLU 56 HA 0.23 0.06 0.73 -0.75 4.29 4.55 1i87A12 GLU 56 HB2 0.07 -0.01 -0.05 -0.04 2.09 2.06 1i87A12 GLU 56 HB3 0.09 0.00 -0.33 -0.04 1.99 1.71 1i87A12 GLU 56 HG2 0.04 -0.09 -0.13 -0.04 2.34 2.13 1i87A12 GLU 56 HG3 0.09 0.16 0.04 -0.04 2.34 2.59 1i87A12 ASN 57 H 0.02 0.12 0.08 -0.55 8.53 8.20 1i87A12 ASN 57 HA -0.08 -0.04 0.33 -0.75 4.76 4.22 1i87A12 ASN 57 HB2 0.02 -0.07 -0.13 -0.04 2.88 2.66 1i87A12 ASN 57 HB3 0.05 0.25 0.10 -0.04 2.79 3.15 1i87A12 ASN 57 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 1i87A12 ASN 57 HD22 0.00 0.07 0.22 -0.04 7.74 7.99 1i87A12 PHE 58 H -0.57 -0.01 -0.20 -0.55 8.34 7.00 1i87A12 PHE 58 HA -0.04 0.29 0.78 -0.75 4.62 4.90 1i87A12 PHE 58 HB2 -0.09 0.06 0.02 -0.04 3.15 3.10 1i87A12 PHE 58 HB3 -0.05 0.15 -0.20 -0.04 3.06 2.92 1i87A12 PHE 58 HD2 -0.07 -0.02 -0.29 -0.04 7.28 6.85 1i87A12 PHE 58 HE2 -0.04 0.05 -0.28 -0.04 7.38 7.07 1i87A12 PHE 58 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.18 1i87A12 GLU 59 H -0.26 0.07 -0.16 -0.55 8.60 7.70 1i87A12 GLU 59 HA -0.14 0.23 0.76 -0.75 4.29 4.40 1i87A12 GLU 59 HB2 -0.17 -0.01 0.08 -0.04 2.09 1.94 1i87A12 GLU 59 HB3 -0.52 -0.01 -0.20 -0.04 1.99 1.23 1i87A12 GLU 59 HG2 -0.46 -0.20 -0.09 -0.04 2.34 1.55 1i87A12 GLU 59 HG3 -0.19 0.03 -0.40 -0.04 2.34 1.74 1i87A12 ASP 60 H -0.07 0.17 0.06 -0.55 8.40 8.02 1i87A12 ASP 60 HA -0.04 0.14 0.91 -0.75 4.63 4.89 1i87A12 ASP 60 HB2 -0.00 -0.03 -0.01 -0.04 2.71 2.63 1i87A12 ASP 60 HB3 -0.02 0.00 0.16 -0.04 2.70 2.80 1i87A12 VAL 61 H -0.03 0.13 0.06 -0.55 8.24 7.85 1i87A12 VAL 61 HA -0.01 0.02 0.32 -0.75 4.13 3.71 1i87A12 VAL 61 HB -0.03 -0.00 0.09 -0.04 2.12 2.14 1i87A12 VAL 61 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.90 1i87A12 VAL 61 HG23 -0.00 -0.00 0.04 -0.04 0.95 0.94 1i87A12 GLY 62 H 0.03 0.04 0.14 -0.55 8.43 8.09 1i87A12 GLY 62 HA2 0.04 -0.02 0.36 -0.51 4.01 3.87 1i87A12 GLY 62 HA3 0.03 0.14 0.65 -0.51 4.01 4.31 1i87A12 HIS 63 H 0.09 0.09 0.15 -0.55 8.41 8.20 1i87A12 HIS 63 HA 0.01 0.10 0.47 -0.75 4.63 4.45 1i87A12 HIS 63 HB2 0.02 0.14 -0.61 -0.04 3.26 2.77 1i87A12 HIS 63 HB3 0.02 0.07 -0.04 -0.04 3.20 3.21 1i87A12 HIS 63 HD2 0.08 0.10 0.04 -0.04 6.97 7.14 1i87A12 HIS 63 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1i87A12 SER 64 H -0.48 0.27 0.07 -0.55 8.46 7.77 1i87A12 SER 64 HA -0.04 0.09 0.47 -0.75 4.49 4.26 1i87A12 SER 64 HB2 -0.07 -0.09 0.14 -0.04 3.95 3.89 1i87A12 SER 64 HB3 -0.08 0.11 -0.36 -0.04 3.93 3.55 1i87A12 THR 65 H -0.06 0.07 0.06 -0.55 8.28 7.80 1i87A12 THR 65 HA -0.02 -0.07 0.38 -0.75 4.39 3.92 1i87A12 THR 65 HB -0.09 0.23 -0.15 -0.04 4.32 4.27 1i87A12 THR 65 HG23 0.01 0.00 -0.02 -0.04 1.22 1.18 1i87A12 ASP 66 H 0.00 0.01 0.03 -0.55 8.40 7.90 1i87A12 ASP 66 HA 0.02 -0.11 0.37 -0.75 4.63 4.16 1i87A12 ASP 66 HB2 0.05 0.20 -0.41 -0.04 2.71 2.50 1i87A12 ASP 66 HB3 0.05 0.07 0.06 -0.04 2.70 2.83 1i87A12 ALA 67 H 0.02 0.03 0.03 -0.55 8.40 7.93 1i87A12 ALA 67 HA 0.02 0.10 0.21 -0.75 4.34 3.92 1i87A12 ALA 67 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 1i87A12 ARG 68 H 0.04 -0.11 -0.37 -0.55 8.46 7.46 1i87A12 ARG 68 HA 0.06 -0.04 0.35 -0.75 4.34 3.95 1i87A12 ARG 68 HB2 0.05 -0.08 0.02 -0.04 1.90 1.84 1i87A12 ARG 68 HB3 0.07 0.13 -0.07 -0.04 1.80 1.89 1i87A12 ARG 68 HG2 0.05 -0.06 -0.01 -0.04 1.67 1.61 1i87A12 ARG 68 HG3 0.04 -0.00 -0.00 -0.04 1.67 1.67 1i87A12 ARG 68 HD2 0.07 0.03 -0.01 -0.04 3.22 3.28 1i87A12 ARG 68 HD3 0.10 -0.04 0.06 -0.04 3.22 3.29 1i87A12 GLU 69 H 0.11 0.01 0.13 -0.55 8.60 8.30 1i87A12 GLU 69 HA 0.04 0.22 0.48 -0.75 4.29 4.28 1i87A12 GLU 69 HB2 0.10 0.01 0.08 -0.04 2.09 2.24 1i87A12 GLU 69 HB3 0.25 -0.09 -0.05 -0.04 1.99 2.05 1i87A12 GLU 69 HG2 -0.04 -0.10 0.11 -0.04 2.34 2.27 1i87A12 GLU 69 HG3 -0.15 0.00 -0.02 -0.04 2.34 2.14 1i87A12 LEU 70 H 0.01 0.18 0.06 -0.55 8.37 8.07 1i87A12 LEU 70 HA 0.15 0.16 0.51 -0.75 4.35 4.42 1i87A12 LEU 70 HB2 0.18 0.08 0.10 -0.04 1.64 1.96 1i87A12 LEU 70 HB3 -0.10 -0.01 0.14 -0.04 1.64 1.63 1i87A12 LEU 70 HG 0.45 -0.13 0.08 -0.04 1.64 2.00 1i87A12 LEU 70 HD13 0.26 0.03 -0.03 -0.04 0.93 1.15 1i87A12 LEU 70 HD23 0.13 0.01 0.01 -0.04 0.89 1.00 1i87A12 SER 71 H 0.11 0.30 -0.79 -0.55 8.46 7.54 1i87A12 SER 71 HA 0.22 0.14 0.61 -0.75 4.49 4.70 1i87A12 SER 71 HB2 0.21 0.03 0.08 -0.04 3.95 4.23 1i87A12 SER 71 HB3 0.03 0.05 -0.07 -0.04 3.93 3.89 1i87A12 LYS 72 H 0.14 0.16 -0.24 -0.55 8.42 7.92 1i87A12 LYS 72 HA -0.06 0.12 0.47 -0.75 4.32 4.09 1i87A12 LYS 72 HB2 0.05 -0.05 -0.45 -0.04 1.87 1.38 1i87A12 LYS 72 HB3 -0.01 0.03 -0.11 -0.04 1.79 1.66 1i87A12 LYS 72 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1i87A12 LYS 72 HG3 -0.01 0.19 0.28 -0.04 1.46 1.88 1i87A12 LYS 72 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.65 1i87A12 LYS 72 HD3 0.05 -0.03 -0.19 -0.04 1.68 1.47 1i87A12 LYS 72 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.88 1i87A12 LYS 72 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1i87A12 THR 73 H 0.07 0.13 0.00 -0.55 8.28 7.94 1i87A12 THR 73 HA -0.20 0.21 0.68 -0.75 4.39 4.33 1i87A12 THR 73 HB -0.38 0.05 0.20 -0.04 4.32 4.15 1i87A12 THR 73 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.09 1i87A12 TYR 74 H -0.04 0.02 -0.57 -0.55 8.29 7.15 1i87A12 TYR 74 HA -0.04 0.20 0.63 -0.75 4.56 4.60 1i87A12 TYR 74 HB2 -0.00 0.01 -0.03 -0.04 3.06 3.00 1i87A12 TYR 74 HB3 0.01 -0.04 0.15 -0.04 2.98 3.06 1i87A12 TYR 74 HD2 0.05 -0.07 -0.03 -0.04 7.15 7.07 1i87A12 TYR 74 HE2 0.09 -0.03 -0.02 -0.04 6.85 6.86 1i87A12 ILE 75 H -0.17 0.18 -0.00 -0.55 8.25 7.70 1i87A12 ILE 75 HA -0.41 0.05 0.92 -0.75 4.18 3.99 1i87A12 ILE 75 HB -0.30 0.09 0.03 -0.04 1.89 1.67 1i87A12 ILE 75 HG12 -1.37 0.04 -0.21 -0.04 1.49 -0.09 1i87A12 ILE 75 HG13 -0.33 -0.30 -0.28 -0.04 1.21 0.26 1i87A12 ILE 75 HG23 -0.51 0.02 0.07 -0.04 0.93 0.47 1i87A12 ILE 75 HD13 -0.35 0.06 -0.12 -0.04 0.88 0.43 1i87A12 ILE 76 H -0.37 0.42 0.40 -0.55 8.25 8.14 1i87A12 ILE 76 HA -0.12 0.21 0.96 -0.75 4.18 4.47 1i87A12 ILE 76 HB -0.15 -0.00 0.05 -0.04 1.89 1.75 1i87A12 ILE 76 HG12 -0.70 0.18 0.09 -0.04 1.49 1.01 1i87A12 ILE 76 HG13 -0.43 0.00 0.01 -0.04 1.21 0.75 1i87A12 ILE 76 HG23 -0.29 -0.01 -0.12 -0.04 0.93 0.47 1i87A12 ILE 76 HD13 -1.99 -0.01 -0.13 -0.04 0.88 -1.29 1i87A12 GLY 77 H -0.19 0.17 0.35 -0.55 8.43 8.21 1i87A12 GLY 77 HA2 -0.12 0.02 0.47 -0.51 4.01 3.87 1i87A12 GLY 77 HA3 0.07 0.13 0.52 -0.51 4.01 4.22 1i87A12 GLU 78 H -0.09 0.48 0.18 -0.55 8.60 8.63 1i87A12 GLU 78 HA -0.06 0.04 1.03 -0.75 4.29 4.55 1i87A12 GLU 78 HB2 -0.21 0.05 -0.04 -0.04 2.09 1.85 1i87A12 GLU 78 HB3 -0.10 0.02 0.10 -0.04 1.99 1.96 1i87A12 GLU 78 HG2 -0.36 -0.05 -0.10 -0.04 2.34 1.78 1i87A12 GLU 78 HG3 -0.26 -0.08 -0.41 -0.04 2.34 1.54 1i87A12 LEU 79 H 0.26 0.29 0.19 -0.55 8.37 8.57 1i87A12 LEU 79 HA 0.27 0.05 0.54 -0.75 4.35 4.45 1i87A12 LEU 79 HB2 0.20 0.11 -0.02 -0.04 1.64 1.89 1i87A12 LEU 79 HB3 0.22 0.03 -0.10 -0.04 1.64 1.74 1i87A12 LEU 79 HG 0.18 -0.14 -0.03 -0.04 1.64 1.61 1i87A12 LEU 79 HD13 0.18 -0.01 -0.28 -0.04 0.93 0.78 1i87A12 LEU 79 HD23 0.10 -0.00 -0.24 -0.04 0.89 0.71 1i87A12 HIS 80 H 0.29 0.04 0.08 -0.55 8.41 8.27 1i87A12 HIS 80 HA 0.09 0.21 0.61 -0.75 4.63 4.79 1i87A12 HIS 80 HB2 0.10 0.45 0.17 -0.04 3.26 3.94 1i87A12 HIS 80 HB3 0.05 -0.26 0.17 -0.04 3.20 3.11 1i87A12 HIS 80 HD2 -0.31 0.04 0.06 -0.04 6.97 6.71 1i87A12 HIS 80 HE1 -0.09 0.06 0.01 -0.04 7.75 7.69 1i87A12 PRO 81 HA -0.11 0.07 0.32 -0.51 4.44 4.21 1i87A12 PRO 81 HB2 -0.28 0.12 -0.01 -0.04 2.28 2.07 1i87A12 PRO 81 HB3 -0.16 0.05 0.12 -0.04 2.02 1.99 1i87A12 PRO 81 HG2 -0.51 0.10 0.10 -0.04 2.03 1.69 1i87A12 PRO 81 HG3 -0.25 0.07 0.11 -0.04 2.03 1.92 1i87A12 PRO 81 HD2 -2.05 0.09 0.22 -0.04 3.68 1.90 1i87A12 PRO 81 HD3 -0.69 0.23 0.27 -0.04 3.65 3.42 1i87A12 ASP 82 H 0.03 0.06 -0.58 -0.55 8.40 7.36 1i87A12 ASP 82 HA 0.05 -0.01 0.22 -0.75 4.63 4.14 1i87A12 ASP 82 HB2 0.38 0.05 0.03 -0.04 2.71 3.13 1i87A12 ASP 82 HB3 0.22 -0.16 0.09 -0.04 2.70 2.82 1i87A12 ASP 83 H 0.12 0.05 -0.06 -0.55 8.40 7.96 1i87A12 ASP 83 HA 0.05 0.21 0.47 -0.75 4.63 4.60 1i87A12 ASP 83 HB2 0.10 -0.12 0.11 -0.04 2.71 2.76 1i87A12 ASP 83 HB3 0.07 0.06 -0.03 -0.04 2.70 2.76 1i87A12 ARG 84 H 0.05 0.29 -0.32 -0.55 8.46 7.92 1i87A12 ARG 84 HA 0.02 0.00 0.25 -0.75 4.34 3.85 1i87A12 ARG 84 HB2 -0.02 0.02 -0.06 -0.04 1.90 1.80 1i87A12 ARG 84 HB3 -0.08 0.02 -0.04 -0.04 1.80 1.66 1i87A12 ARG 84 HG2 -0.23 0.07 -0.04 -0.04 1.67 1.42 1i87A12 ARG 84 HG3 0.03 -0.09 -0.14 -0.04 1.67 1.44 1i87A12 ARG 84 HD2 0.23 -0.04 -0.13 -0.04 3.22 3.24 1i87A12 ARG 84 HD3 0.09 -0.09 -0.93 -0.04 3.22 2.25 1i87A12 SER 85 H -0.02 0.25 -0.19 -0.55 8.46 7.96 1i87A12 SER 85 HA -0.02 0.13 0.63 -0.75 4.49 4.48 1i87A12 SER 85 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 1i87A12 SER 85 HB3 -0.03 0.00 0.07 -0.04 3.93 3.92 1i87A12 LYS 86 H -0.01 0.03 -0.02 -0.55 8.42 7.86 1i87A12 LYS 86 HA 0.01 0.14 0.49 -0.75 4.32 4.20 1i87A12 LYS 86 HB2 -0.00 -0.08 -0.36 -0.04 1.87 1.38 1i87A12 LYS 86 HB3 0.00 -0.07 0.09 -0.04 1.79 1.77 1i87A12 LYS 86 HG2 0.01 0.32 0.29 -0.04 1.46 2.04 1i87A12 LYS 86 HG3 0.00 -0.06 0.01 -0.04 1.46 1.37 1i87A12 LYS 86 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1i87A12 LYS 86 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1i87A12 LYS 86 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 1i87A12 LYS 86 HE3 0.01 0.06 0.06 -0.04 2.99 3.08 1i87A12 ILE 87 H -0.00 0.13 0.06 -0.55 8.25 7.89 1i87A12 ILE 87 HA 0.01 0.21 0.85 -0.75 4.18 4.50 1i87A12 ILE 87 HB 0.00 0.00 0.16 -0.04 1.89 2.02 1i87A12 ILE 87 HG12 0.01 -0.09 -0.49 -0.04 1.49 0.88 1i87A12 ILE 87 HG13 0.01 -0.00 -0.05 -0.04 1.21 1.12 1i87A12 ILE 87 HG23 0.01 -0.01 0.13 -0.04 0.93 1.02 1i87A12 ILE 87 HD13 0.01 0.04 0.00 -0.04 0.88 0.89 1i87A12 ALA 88 H -0.01 0.23 -0.10 -0.55 8.40 7.99 1i87A12 ALA 88 HA -0.01 0.13 0.54 -0.75 4.34 4.25 1i87A12 ALA 88 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 1i87A12 LYS 89 H 0.00 0.38 -0.42 -0.55 8.42 7.82 1i87A12 LYS 89 HA 0.01 0.05 0.55 -0.75 4.32 4.18 1i87A12 LYS 89 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 1i87A12 LYS 89 HB3 0.01 0.02 0.01 -0.04 1.79 1.78 1i87A12 LYS 89 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 1i87A12 LYS 89 HG3 0.04 -0.06 -0.03 -0.04 1.46 1.36 1i87A12 LYS 89 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 1i87A12 LYS 89 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1i87A12 LYS 89 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1i87A12 LYS 89 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1i87A12 PRO 90 HA -0.00 0.01 0.33 -0.51 4.44 4.27 1i87A12 PRO 90 HB2 -0.01 0.04 -0.06 -0.04 2.28 2.21 1i87A12 PRO 90 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1i87A12 PRO 90 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1i87A12 PRO 90 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1i87A12 PRO 90 HD2 -0.00 0.15 0.22 -0.04 3.68 4.01 1i87A12 PRO 90 HD3 0.00 0.07 0.20 -0.04 3.65 3.88 1i87A12 SER 91 H -0.00 0.05 0.02 -0.55 8.46 7.98 1i87A12 SER 91 HA -0.01 0.09 0.45 -0.75 4.49 4.27 1i87A12 SER 91 HB2 -0.01 0.29 -0.35 -0.04 3.95 3.83 1i87A12 SER 91 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.95 1i87A12 GLU 92 H -0.01 0.22 -0.02 -0.55 8.60 8.25 1i87A12 GLU 92 HA -0.00 0.13 0.57 -0.75 4.29 4.23 1i87A12 GLU 92 HB2 -0.00 -0.14 -0.11 -0.04 2.09 1.80 1i87A12 GLU 92 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 1i87A12 GLU 92 HG2 -0.00 0.05 0.25 -0.04 2.34 2.60 1i87A12 GLU 92 HG3 -0.00 0.05 -0.10 -0.04 2.34 2.25 1i87A12 THR 93 H -0.00 0.04 0.13 -0.55 8.28 7.90 1i87A12 THR 93 HA -0.00 0.13 0.55 -0.75 4.39 4.31 1i87A12 THR 93 HB -0.00 0.04 0.00 -0.04 4.32 4.32 1i87A12 THR 93 HG23 -0.00 0.05 0.07 -0.04 1.22 1.29 1i87A12 LEU 94 H -0.00 0.10 0.06 -0.55 8.37 7.99 1i87A12 LEU 94 HA -0.00 0.18 0.33 -0.75 4.35 4.10 1i87A12 LEU 94 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.70 1i87A12 LEU 94 HB3 -0.00 0.03 0.07 -0.04 1.64 1.70 1i87A12 LEU 94 HG -0.00 0.05 -0.01 -0.04 1.64 1.63 1i87A12 LEU 94 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1i87A12 LEU 94 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86