============================================================================= 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 -12.689 0.479 7.183 -99.200 -91.000 TYR 7 0.840 -5.586 5.893 5.777 -99.200 -91.000 HIS 15 0.900 -1.967 11.138 -0.603 -99.200 -91.000 TRP 22 1.040 0.022 7.625 1.248 -99.200 -91.000 TRP6 22 1.020 -2.182 7.522 2.183 -99.200 -91.000 HIS 26 0.900 -2.202 -7.465 2.609 -99.200 -91.000 HIS 27 0.900 -9.178 -4.040 2.872 -99.200 -91.000 TYR 30 0.840 2.376 -1.815 2.766 -99.200 -91.000 PHE 35 1.000 12.369 0.629 1.255 -99.200 -91.000 HIS 39 0.900 17.299 0.082 0.885 -99.200 -91.000 PHE 58 1.000 6.415 -5.826 -1.283 -99.200 -91.000 HIS 63 0.900 21.043 -4.969 -0.488 -99.200 -91.000 TYR 74 0.840 9.403 0.914 7.003 -99.200 -91.000 HIS 80 0.900 -15.197 2.889 3.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i87A3 ASP 1 H -0.02 0.00 -0.01 -0.55 8.40 7.83 1i87A3 ASP 1 HA -0.06 -0.12 0.24 -0.75 4.63 3.94 1i87A3 ASP 1 HB2 -0.02 0.01 0.08 -0.04 2.71 2.74 1i87A3 ASP 1 HB3 -0.04 -0.00 -0.09 -0.04 2.70 2.53 1i87A3 LYS 2 H -0.08 -0.02 0.12 -0.55 8.42 7.89 1i87A3 LYS 2 HA -0.04 0.26 0.92 -0.75 4.32 4.71 1i87A3 LYS 2 HB2 -0.06 -0.10 0.15 -0.04 1.87 1.81 1i87A3 LYS 2 HB3 -0.04 0.07 0.02 -0.04 1.79 1.79 1i87A3 LYS 2 HG2 -0.03 -0.03 -0.44 -0.04 1.46 0.91 1i87A3 LYS 2 HG3 -0.03 0.00 -0.05 -0.04 1.46 1.34 1i87A3 LYS 2 HD2 -0.03 0.03 0.04 -0.04 1.69 1.70 1i87A3 LYS 2 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 1i87A3 LYS 2 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1i87A3 LYS 2 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1i87A3 ASP 3 H -0.10 -0.04 0.16 -0.55 8.40 7.87 1i87A3 ASP 3 HA -0.07 0.15 0.45 -0.75 4.63 4.40 1i87A3 ASP 3 HB2 -0.06 0.04 -0.46 -0.04 2.71 2.19 1i87A3 ASP 3 HB3 -0.08 -0.02 0.04 -0.04 2.70 2.61 1i87A3 VAL 4 H -0.14 0.05 0.14 -0.55 8.24 7.74 1i87A3 VAL 4 HA -0.19 0.25 0.89 -0.75 4.13 4.33 1i87A3 VAL 4 HB -0.26 -0.10 0.04 -0.04 2.12 1.77 1i87A3 VAL 4 HG13 -0.39 -0.03 -0.22 -0.04 0.97 0.30 1i87A3 VAL 4 HG23 -0.18 0.04 -0.24 -0.04 0.95 0.53 1i87A3 LYS 5 H -0.33 0.17 0.34 -0.55 8.42 8.04 1i87A3 LYS 5 HA -0.30 0.17 0.83 -0.75 4.32 4.27 1i87A3 LYS 5 HB2 -0.26 0.08 0.00 -0.04 1.87 1.64 1i87A3 LYS 5 HB3 -1.13 -0.02 0.06 -0.04 1.79 0.66 1i87A3 LYS 5 HG2 -0.37 0.01 -0.13 -0.04 1.46 0.93 1i87A3 LYS 5 HG3 -0.33 -0.04 -0.12 -0.04 1.46 0.93 1i87A3 LYS 5 HD2 -0.09 0.00 0.03 -0.04 1.69 1.59 1i87A3 LYS 5 HD3 -0.07 0.03 -0.04 -0.04 1.68 1.56 1i87A3 LYS 5 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 1i87A3 LYS 5 HE3 0.01 0.02 -0.02 -0.04 2.99 2.97 1i87A3 TYR 6 H -0.11 0.18 0.08 -0.55 8.29 7.89 1i87A3 TYR 6 HA -0.11 0.12 0.30 -0.75 4.56 4.13 1i87A3 TYR 6 HB2 -0.04 -0.00 0.18 -0.04 3.06 3.17 1i87A3 TYR 6 HB3 0.10 -0.04 0.08 -0.04 2.98 3.08 1i87A3 TYR 6 HD2 -0.10 0.02 -0.13 -0.04 7.15 6.90 1i87A3 TYR 6 HE2 -0.05 0.04 0.00 -0.04 6.85 6.81 1i87A3 TYR 7 H -0.07 0.72 0.27 -0.55 8.29 8.66 1i87A3 TYR 7 HA 0.21 -0.00 0.46 -0.75 4.56 4.47 1i87A3 TYR 7 HB2 0.16 0.21 0.16 -0.04 3.06 3.56 1i87A3 TYR 7 HB3 0.36 -0.01 -0.02 -0.04 2.98 3.27 1i87A3 TYR 7 HD2 0.08 0.00 -0.06 -0.04 7.15 7.14 1i87A3 TYR 7 HE2 -0.01 -0.02 -0.21 -0.04 6.85 6.57 1i87A3 THR 8 H 0.30 0.13 0.20 -0.55 8.28 8.36 1i87A3 THR 8 HA 0.21 0.07 0.55 -0.75 4.39 4.46 1i87A3 THR 8 HB 0.06 -0.05 0.16 -0.04 4.32 4.46 1i87A3 THR 8 HG23 0.08 0.06 0.08 -0.04 1.22 1.40 1i87A3 LEU 9 H 0.11 0.17 0.21 -0.55 8.37 8.31 1i87A3 LEU 9 HA 0.14 0.15 0.47 -0.75 4.35 4.35 1i87A3 LEU 9 HB2 0.10 -0.00 0.09 -0.04 1.64 1.79 1i87A3 LEU 9 HB3 0.07 0.02 0.09 -0.04 1.64 1.78 1i87A3 LEU 9 HG 0.07 -0.00 0.01 -0.04 1.64 1.68 1i87A3 LEU 9 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 1i87A3 LEU 9 HD23 0.04 0.04 -0.06 -0.04 0.89 0.87 1i87A3 GLU 10 H 0.06 0.01 -0.07 -0.55 8.60 8.06 1i87A3 GLU 10 HA 0.03 0.19 0.43 -0.75 4.29 4.19 1i87A3 GLU 10 HB2 0.03 -0.08 0.05 -0.04 2.09 2.05 1i87A3 GLU 10 HB3 0.01 0.11 0.00 -0.04 1.99 2.07 1i87A3 GLU 10 HG2 0.03 -0.12 -0.00 -0.04 2.34 2.20 1i87A3 GLU 10 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1i87A3 GLU 11 H 0.08 -0.05 -0.44 -0.55 8.60 7.64 1i87A3 GLU 11 HA 0.00 0.16 0.35 -0.75 4.29 4.05 1i87A3 GLU 11 HB2 0.09 -0.04 0.04 -0.04 2.09 2.13 1i87A3 GLU 11 HB3 0.16 0.04 0.03 -0.04 1.99 2.18 1i87A3 GLU 11 HG2 0.04 0.01 -0.19 -0.04 2.34 2.16 1i87A3 GLU 11 HG3 0.01 0.07 -0.02 -0.04 2.34 2.36 1i87A3 ILE 12 H 0.11 0.22 -0.31 -0.55 8.25 7.72 1i87A3 ILE 12 HA -0.27 0.03 0.34 -0.75 4.18 3.53 1i87A3 ILE 12 HB 0.15 0.09 0.04 -0.04 1.89 2.12 1i87A3 ILE 12 HG12 0.65 -0.05 -0.09 -0.04 1.49 1.96 1i87A3 ILE 12 HG13 0.29 0.13 -0.00 -0.04 1.21 1.58 1i87A3 ILE 12 HG23 0.24 -0.01 -0.05 -0.04 0.93 1.07 1i87A3 ILE 12 HD13 0.27 -0.01 -0.18 -0.04 0.88 0.91 1i87A3 GLN 13 H 0.06 0.17 -0.66 -0.55 8.47 7.49 1i87A3 GLN 13 HA 0.04 0.07 0.55 -0.75 4.36 4.28 1i87A3 GLN 13 HB2 0.03 0.05 0.16 -0.04 2.15 2.35 1i87A3 GLN 13 HB3 0.02 -0.03 0.19 -0.04 2.02 2.16 1i87A3 GLN 13 HG2 0.05 -0.03 -0.03 -0.04 2.40 2.35 1i87A3 GLN 13 HG3 0.06 0.09 0.01 -0.04 2.39 2.51 1i87A3 GLN 13 HE21 0.05 0.24 -0.32 -0.04 6.97 6.90 1i87A3 GLN 13 HE22 0.03 -0.06 -0.10 -0.04 7.69 7.53 1i87A3 LYS 14 H 0.10 0.26 -0.63 -0.55 8.42 7.61 1i87A3 LYS 14 HA -0.07 0.09 0.54 -0.75 4.32 4.12 1i87A3 LYS 14 HB2 -0.10 0.09 -0.23 -0.04 1.87 1.59 1i87A3 LYS 14 HB3 -0.25 -0.08 0.15 -0.04 1.79 1.57 1i87A3 LYS 14 HG2 -0.05 0.28 0.08 -0.04 1.46 1.73 1i87A3 LYS 14 HG3 -0.07 -0.10 -0.00 -0.04 1.46 1.25 1i87A3 LYS 14 HD2 -0.09 -0.07 0.06 -0.04 1.69 1.54 1i87A3 LYS 14 HD3 -0.10 0.01 0.14 -0.04 1.68 1.68 1i87A3 LYS 14 HE2 -0.04 -0.03 0.06 -0.04 2.99 2.94 1i87A3 LYS 14 HE3 -0.05 -0.06 0.04 -0.04 2.99 2.88 1i87A3 HIS 15 H 0.04 0.11 0.09 -0.55 8.41 8.11 1i87A3 HIS 15 HA -0.19 0.19 0.86 -0.75 4.63 4.73 1i87A3 HIS 15 HB2 -0.26 0.05 0.12 -0.04 3.26 3.14 1i87A3 HIS 15 HB3 -0.29 -0.08 0.17 -0.04 3.20 2.96 1i87A3 HIS 15 HD2 -0.41 -0.11 -0.07 -0.04 6.97 6.34 1i87A3 HIS 15 HE1 -0.77 -0.05 -0.09 -0.04 7.75 6.80 1i87A3 LYS 16 H 0.04 0.16 0.17 -0.55 8.42 8.23 1i87A3 LYS 16 HA 0.02 0.16 0.76 -0.75 4.32 4.52 1i87A3 LYS 16 HB2 -0.01 -0.03 -0.02 -0.04 1.87 1.77 1i87A3 LYS 16 HB3 0.01 -0.05 0.16 -0.04 1.79 1.88 1i87A3 LYS 16 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.43 1i87A3 LYS 16 HG3 -0.02 0.29 -0.14 -0.04 1.46 1.56 1i87A3 LYS 16 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1i87A3 LYS 16 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1i87A3 LYS 16 HE2 -0.05 0.03 -0.11 -0.04 2.99 2.81 1i87A3 LYS 16 HE3 -0.07 -0.06 -0.33 -0.04 2.99 2.49 1i87A3 ASP 17 H 0.03 0.09 0.15 -0.55 8.40 8.12 1i87A3 ASP 17 HA 0.07 0.41 0.89 -0.75 4.63 5.24 1i87A3 ASP 17 HB2 0.04 -0.12 0.22 -0.04 2.71 2.81 1i87A3 ASP 17 HB3 0.04 0.00 0.10 -0.04 2.70 2.80 1i87A3 SER 18 H 0.04 0.12 0.05 -0.55 8.46 8.12 1i87A3 SER 18 HA 0.02 0.06 0.32 -0.75 4.49 4.14 1i87A3 SER 18 HB2 0.02 -0.02 -0.51 -0.04 3.95 3.40 1i87A3 SER 18 HB3 0.02 0.01 0.18 -0.04 3.93 4.10 1i87A3 LYS 19 H 0.03 0.35 0.38 -0.55 8.42 8.63 1i87A3 LYS 19 HA 0.04 0.03 0.36 -0.75 4.32 3.99 1i87A3 LYS 19 HB2 0.02 -0.00 0.18 -0.04 1.87 2.02 1i87A3 LYS 19 HB3 0.04 0.01 0.01 -0.04 1.79 1.81 1i87A3 LYS 19 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.43 1i87A3 LYS 19 HG3 0.03 -0.00 0.07 -0.04 1.46 1.51 1i87A3 LYS 19 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 1i87A3 LYS 19 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1i87A3 LYS 19 HE2 0.02 0.00 0.01 -0.04 2.99 2.97 1i87A3 LYS 19 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1i87A3 SER 20 H 0.08 0.31 -0.56 -0.55 8.46 7.74 1i87A3 SER 20 HA 0.13 0.03 0.35 -0.75 4.49 4.25 1i87A3 SER 20 HB2 0.25 -0.10 -0.01 -0.04 3.95 4.05 1i87A3 SER 20 HB3 0.14 0.20 -0.32 -0.04 3.93 3.90 1i87A3 THR 21 H 0.21 0.09 0.00 -0.55 8.28 8.03 1i87A3 THR 21 HA 0.18 0.29 0.85 -0.75 4.39 4.96 1i87A3 THR 21 HB 0.12 0.01 -0.24 -0.04 4.32 4.17 1i87A3 THR 21 HG23 0.16 -0.03 -0.04 -0.04 1.22 1.27 1i87A3 TRP 22 H 0.31 0.23 0.09 -0.55 7.97 8.06 1i87A3 TRP 22 HA -0.04 0.44 0.93 -0.75 4.62 5.20 1i87A3 TRP 22 HB2 -0.16 0.02 0.22 -0.04 3.23 3.27 1i87A3 TRP 22 HB3 -0.15 -0.02 0.09 -0.04 3.23 3.11 1i87A3 TRP 22 HD1 -0.10 -0.18 -0.46 -0.04 7.22 6.44 1i87A3 TRP 22 HE1 -0.13 -0.01 -0.12 -0.04 10.20 9.90 1i87A3 TRP 22 HE3 -0.27 -0.01 -0.07 -0.04 7.59 7.20 1i87A3 TRP 22 HZ2 -0.27 0.01 -0.10 -0.04 7.44 7.04 1i87A3 TRP 22 HZ3 -0.40 -0.04 -0.13 -0.04 7.13 6.52 1i87A3 TRP 22 HH2 -0.91 -0.02 -0.11 -0.04 7.19 6.11 1i87A3 VAL 23 H 0.04 0.34 0.24 -0.55 8.24 8.32 1i87A3 VAL 23 HA 0.01 0.19 0.92 -0.75 4.13 4.51 1i87A3 VAL 23 HB -0.12 -0.10 0.14 -0.04 2.12 2.00 1i87A3 VAL 23 HG13 -0.20 0.12 -0.18 -0.04 0.97 0.67 1i87A3 VAL 23 HG23 0.04 -0.03 -0.13 -0.04 0.95 0.80 1i87A3 ILE 24 H -0.03 0.13 0.25 -0.55 8.25 8.05 1i87A3 ILE 24 HA -0.00 0.17 0.72 -0.75 4.18 4.31 1i87A3 ILE 24 HB -0.01 0.14 -0.01 -0.04 1.89 1.97 1i87A3 ILE 24 HG12 0.06 0.03 0.02 -0.04 1.49 1.56 1i87A3 ILE 24 HG13 0.07 -0.02 -0.06 -0.04 1.21 1.15 1i87A3 ILE 24 HG23 0.03 -0.07 -0.09 -0.04 0.93 0.76 1i87A3 ILE 24 HD13 0.09 0.00 -0.19 -0.04 0.88 0.75 1i87A3 LEU 25 H -0.07 0.13 0.13 -0.55 8.37 8.01 1i87A3 LEU 25 HA -0.22 0.32 0.92 -0.75 4.35 4.61 1i87A3 LEU 25 HB2 -0.23 0.01 0.03 -0.04 1.64 1.40 1i87A3 LEU 25 HB3 0.07 -0.05 0.12 -0.04 1.64 1.74 1i87A3 LEU 25 HG -0.70 -0.06 -0.06 -0.04 1.64 0.78 1i87A3 LEU 25 HD13 -0.41 0.01 -0.02 -0.04 0.93 0.47 1i87A3 LEU 25 HD23 -1.00 0.08 -0.25 -0.04 0.89 -0.32 1i87A3 HIS 26 H -0.27 0.15 0.07 -0.55 8.41 7.82 1i87A3 HIS 26 HA 0.04 0.20 0.87 -0.75 4.63 4.99 1i87A3 HIS 26 HB2 0.05 0.03 0.07 -0.04 3.26 3.37 1i87A3 HIS 26 HB3 0.02 0.05 -0.13 -0.04 3.20 3.10 1i87A3 HIS 26 HD2 0.03 0.03 -0.06 -0.04 6.97 6.93 1i87A3 HIS 26 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1i87A3 HIS 27 H 0.11 0.23 0.02 -0.55 8.41 8.23 1i87A3 HIS 27 HA 0.02 0.00 0.31 -0.75 4.63 4.20 1i87A3 HIS 27 HB2 0.05 -0.02 -0.08 -0.04 3.26 3.17 1i87A3 HIS 27 HB3 0.03 0.26 -0.06 -0.04 3.20 3.39 1i87A3 HIS 27 HD2 0.05 -0.16 0.15 -0.04 6.97 6.96 1i87A3 HIS 27 HE1 0.07 -0.01 0.04 -0.04 7.75 7.81 1i87A3 LYS 28 H -0.10 -0.08 -0.49 -0.55 8.42 7.20 1i87A3 LYS 28 HA -0.20 0.21 1.08 -0.75 4.32 4.66 1i87A3 LYS 28 HB2 -0.58 0.12 -0.10 -0.04 1.87 1.27 1i87A3 LYS 28 HB3 -0.09 -0.06 -0.04 -0.04 1.79 1.55 1i87A3 LYS 28 HG2 -0.30 -0.00 0.01 -0.04 1.46 1.12 1i87A3 LYS 28 HG3 -0.26 0.25 0.26 -0.04 1.46 1.67 1i87A3 LYS 28 HD2 -0.29 0.06 -0.07 -0.04 1.69 1.34 1i87A3 LYS 28 HD3 -0.17 -0.03 -0.03 -0.04 1.68 1.41 1i87A3 LYS 28 HE2 -0.23 0.07 -0.07 -0.04 2.99 2.72 1i87A3 LYS 28 HE3 -0.20 -0.06 -0.06 -0.04 2.99 2.63 1i87A3 VAL 29 H -0.14 0.67 0.28 -0.55 8.24 8.50 1i87A3 VAL 29 HA -0.02 0.19 0.80 -0.75 4.13 4.35 1i87A3 VAL 29 HB -0.25 -0.10 -0.04 -0.04 2.12 1.68 1i87A3 VAL 29 HG13 -0.85 0.02 -0.19 -0.04 0.97 -0.09 1i87A3 VAL 29 HG23 0.11 -0.01 -0.41 -0.04 0.95 0.60 1i87A3 TYR 30 H 0.04 0.38 0.17 -0.55 8.29 8.33 1i87A3 TYR 30 HA -0.22 0.14 1.02 -0.75 4.56 4.74 1i87A3 TYR 30 HB2 -0.14 0.14 0.33 -0.04 3.06 3.34 1i87A3 TYR 30 HB3 -0.08 -0.05 0.02 -0.04 2.98 2.82 1i87A3 TYR 30 HD2 -0.11 -0.05 -0.15 -0.04 7.15 6.79 1i87A3 TYR 30 HE2 -0.11 -0.18 -0.01 -0.04 6.85 6.51 1i87A3 ASP 31 H -0.21 0.37 0.00 -0.55 8.40 8.02 1i87A3 ASP 31 HA -0.21 0.24 0.91 -0.75 4.63 4.81 1i87A3 ASP 31 HB2 -0.43 0.00 -0.07 -0.04 2.71 2.17 1i87A3 ASP 31 HB3 -0.17 0.08 0.11 -0.04 2.70 2.68 1i87A3 LEU 32 H 0.11 0.53 0.07 -0.55 8.37 8.53 1i87A3 LEU 32 HA 0.40 0.15 0.67 -0.75 4.35 4.82 1i87A3 LEU 32 HB2 0.24 0.03 0.16 -0.04 1.64 2.03 1i87A3 LEU 32 HB3 0.38 -0.07 0.17 -0.04 1.64 2.09 1i87A3 LEU 32 HG 0.25 0.04 -0.18 -0.04 1.64 1.70 1i87A3 LEU 32 HD13 0.10 0.04 0.02 -0.04 0.93 1.04 1i87A3 LEU 32 HD23 0.11 0.00 0.00 -0.04 0.89 0.97 1i87A3 THR 33 H 0.13 0.36 -0.55 -0.55 8.28 7.67 1i87A3 THR 33 HA 0.12 0.09 0.39 -0.75 4.39 4.25 1i87A3 THR 33 HB 0.08 0.03 0.06 -0.04 4.32 4.45 1i87A3 THR 33 HG23 0.08 0.03 0.07 -0.04 1.22 1.36 1i87A3 LYS 34 H 0.16 0.14 -0.12 -0.55 8.42 8.05 1i87A3 LYS 34 HA 0.10 0.16 0.41 -0.75 4.32 4.24 1i87A3 LYS 34 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 1i87A3 LYS 34 HB3 0.21 -0.01 0.04 -0.04 1.79 1.99 1i87A3 LYS 34 HG2 0.20 0.00 -0.08 -0.04 1.46 1.54 1i87A3 LYS 34 HG3 0.06 0.03 0.05 -0.04 1.46 1.56 1i87A3 LYS 34 HD2 -0.20 -0.01 -0.02 -0.04 1.69 1.43 1i87A3 LYS 34 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1i87A3 LYS 34 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 1i87A3 LYS 34 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 1i87A3 PHE 35 H 0.46 0.02 -0.41 -0.55 8.34 7.86 1i87A3 PHE 35 HA 0.09 0.13 0.51 -0.75 4.62 4.59 1i87A3 PHE 35 HB2 -0.12 -0.00 0.05 -0.04 3.15 3.04 1i87A3 PHE 35 HB3 0.10 0.08 0.11 -0.04 3.06 3.30 1i87A3 PHE 35 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 1i87A3 PHE 35 HE2 0.18 -0.01 -0.04 -0.04 7.38 7.47 1i87A3 PHE 35 HZ -0.04 0.01 -0.01 -0.04 7.32 7.24 1i87A3 LEU 36 H 0.16 0.38 -0.22 -0.55 8.37 8.15 1i87A3 LEU 36 HA -0.09 -0.03 0.34 -0.75 4.35 3.82 1i87A3 LEU 36 HB2 0.09 0.06 0.20 -0.04 1.64 1.94 1i87A3 LEU 36 HB3 0.03 0.09 -0.08 -0.04 1.64 1.63 1i87A3 LEU 36 HG 0.11 -0.02 -0.06 -0.04 1.64 1.63 1i87A3 LEU 36 HD13 0.09 0.01 -0.34 -0.04 0.93 0.65 1i87A3 LEU 36 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1i87A3 GLU 37 H -0.00 0.26 -0.53 -0.55 8.60 7.78 1i87A3 GLU 37 HA -0.06 0.10 0.51 -0.75 4.29 4.08 1i87A3 GLU 37 HB2 0.00 0.07 0.03 -0.04 2.09 2.15 1i87A3 GLU 37 HB3 -0.02 -0.02 0.13 -0.04 1.99 2.03 1i87A3 GLU 37 HG2 0.00 -0.09 -0.23 -0.04 2.34 1.98 1i87A3 GLU 37 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 1i87A3 GLU 38 H -0.25 0.37 -0.78 -0.55 8.60 7.39 1i87A3 GLU 38 HA -0.22 0.15 0.81 -0.75 4.29 4.28 1i87A3 GLU 38 HB2 -0.11 0.03 0.15 -0.04 2.09 2.12 1i87A3 GLU 38 HB3 -0.53 -0.06 0.15 -0.04 1.99 1.51 1i87A3 GLU 38 HG2 -0.13 0.05 0.05 -0.04 2.34 2.28 1i87A3 GLU 38 HG3 0.05 -0.07 -0.00 -0.04 2.34 2.28 1i87A3 HIS 39 H -0.52 0.28 0.04 -0.55 8.41 7.66 1i87A3 HIS 39 HA -0.16 0.23 0.84 -0.75 4.63 4.79 1i87A3 HIS 39 HB2 -0.47 -0.04 0.20 -0.04 3.26 2.91 1i87A3 HIS 39 HB3 -0.18 -0.01 0.05 -0.04 3.20 3.01 1i87A3 HIS 39 HD2 -0.19 0.05 -0.03 -0.04 6.97 6.75 1i87A3 HIS 39 HE1 0.20 -0.04 -0.05 -0.04 7.75 7.82 1i87A3 PRO 40 HA -0.06 0.05 0.29 -0.51 4.44 4.21 1i87A3 PRO 40 HB2 -0.03 0.01 0.17 -0.04 2.28 2.39 1i87A3 PRO 40 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 1i87A3 PRO 40 HG2 -0.04 0.01 0.04 -0.04 2.03 2.00 1i87A3 PRO 40 HG3 -0.06 0.06 -0.05 -0.04 2.03 1.94 1i87A3 PRO 40 HD2 -0.06 0.05 0.13 -0.04 3.68 3.77 1i87A3 PRO 40 HD3 -0.13 0.37 -0.33 -0.04 3.65 3.51 1i87A3 GLY 41 H -0.05 0.14 0.38 -0.55 8.43 8.35 1i87A3 GLY 41 HA2 -0.01 0.18 0.82 -0.51 4.01 4.49 1i87A3 GLY 41 HA3 -0.01 -0.04 0.40 -0.51 4.01 3.84 1i87A3 GLY 42 H -0.01 0.07 0.19 -0.55 8.43 8.14 1i87A3 GLY 42 HA2 -0.00 0.05 0.31 -0.51 4.01 3.87 1i87A3 GLY 42 HA3 0.00 0.14 0.49 -0.51 4.01 4.13 1i87A3 GLU 43 H 0.01 0.14 0.13 -0.55 8.60 8.33 1i87A3 GLU 43 HA 0.03 0.08 0.53 -0.75 4.29 4.17 1i87A3 GLU 43 HB2 0.03 -0.10 0.17 -0.04 2.09 2.15 1i87A3 GLU 43 HB3 0.02 0.20 -0.23 -0.04 1.99 1.94 1i87A3 GLU 43 HG2 0.02 -0.09 -0.25 -0.04 2.34 1.98 1i87A3 GLU 43 HG3 0.03 0.11 -0.28 -0.04 2.34 2.16 1i87A3 GLU 44 H 0.05 0.18 0.11 -0.55 8.60 8.39 1i87A3 GLU 44 HA 0.10 0.02 0.42 -0.75 4.29 4.07 1i87A3 GLU 44 HB2 0.06 0.10 0.06 -0.04 2.09 2.27 1i87A3 GLU 44 HB3 0.08 -0.01 0.11 -0.04 1.99 2.13 1i87A3 GLU 44 HG2 0.04 -0.11 0.17 -0.04 2.34 2.40 1i87A3 GLU 44 HG3 0.04 0.02 0.16 -0.04 2.34 2.52 1i87A3 VAL 45 H 0.13 0.23 0.30 -0.55 8.24 8.35 1i87A3 VAL 45 HA 0.08 0.14 0.57 -0.75 4.13 4.16 1i87A3 VAL 45 HB 0.10 -0.02 0.20 -0.04 2.12 2.36 1i87A3 VAL 45 HG13 0.03 0.05 0.03 -0.04 0.97 1.04 1i87A3 VAL 45 HG23 0.25 0.02 0.03 -0.04 0.95 1.20 1i87A3 LEU 46 H 0.10 0.10 -0.64 -0.55 8.37 7.39 1i87A3 LEU 46 HA 0.29 0.13 0.65 -0.75 4.35 4.67 1i87A3 LEU 46 HB2 0.00 -0.03 0.03 -0.04 1.64 1.60 1i87A3 LEU 46 HB3 -0.24 0.10 0.04 -0.04 1.64 1.50 1i87A3 LEU 46 HG 0.23 0.04 -0.12 -0.04 1.64 1.75 1i87A3 LEU 46 HD13 0.23 -0.04 -0.08 -0.04 0.93 0.99 1i87A3 LEU 46 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.74 1i87A3 ARG 47 H 0.14 0.26 -0.29 -0.55 8.46 8.03 1i87A3 ARG 47 HA 0.06 0.03 0.20 -0.75 4.34 3.88 1i87A3 ARG 47 HB2 0.17 -0.06 -0.26 -0.04 1.90 1.71 1i87A3 ARG 47 HB3 -0.14 0.26 -0.10 -0.04 1.80 1.78 1i87A3 ARG 47 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 1i87A3 ARG 47 HG3 0.05 -0.02 0.01 -0.04 1.67 1.66 1i87A3 ARG 47 HD2 0.13 0.01 -0.03 -0.04 3.22 3.29 1i87A3 ARG 47 HD3 -0.03 0.06 -0.04 -0.04 3.22 3.17 1i87A3 GLU 48 H 0.03 0.04 -0.41 -0.55 8.60 7.72 1i87A3 GLU 48 HA 0.02 0.02 0.31 -0.75 4.29 3.88 1i87A3 GLU 48 HB2 0.01 0.19 -0.14 -0.04 2.09 2.11 1i87A3 GLU 48 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 1i87A3 GLU 48 HG2 0.02 0.02 -0.00 -0.04 2.34 2.34 1i87A3 GLU 48 HG3 0.02 -0.03 -0.21 -0.04 2.34 2.07 1i87A3 GLN 49 H -0.01 0.27 0.36 -0.55 8.47 8.54 1i87A3 GLN 49 HA -0.05 -0.00 0.70 -0.75 4.36 4.26 1i87A3 GLN 49 HB2 0.02 -0.03 -0.35 -0.04 2.15 1.75 1i87A3 GLN 49 HB3 0.01 -0.07 0.15 -0.04 2.02 2.07 1i87A3 GLN 49 HG2 0.03 -0.07 0.09 -0.04 2.40 2.41 1i87A3 GLN 49 HG3 0.02 -0.04 0.39 -0.04 2.39 2.72 1i87A3 GLN 49 HE21 0.08 0.09 0.12 -0.04 6.97 7.22 1i87A3 GLN 49 HE22 0.07 -0.07 0.05 -0.04 7.69 7.71 1i87A3 ALA 50 H -0.00 0.11 0.25 -0.55 8.40 8.21 1i87A3 ALA 50 HA -0.02 0.29 0.79 -0.75 4.34 4.65 1i87A3 ALA 50 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 1i87A3 GLY 51 H 0.01 0.19 0.06 -0.55 8.43 8.13 1i87A3 GLY 51 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 1i87A3 GLY 51 HA3 0.01 0.08 0.59 -0.51 4.01 4.18 1i87A3 GLY 52 H 0.01 0.17 0.09 -0.55 8.43 8.15 1i87A3 GLY 52 HA2 0.01 0.16 0.71 -0.51 4.01 4.39 1i87A3 GLY 52 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 1i87A3 ASP 53 H 0.01 0.19 0.11 -0.55 8.40 8.17 1i87A3 ASP 53 HA 0.02 0.09 0.47 -0.75 4.63 4.45 1i87A3 ASP 53 HB2 0.02 0.01 -0.55 -0.04 2.71 2.15 1i87A3 ASP 53 HB3 0.02 0.07 -0.14 -0.04 2.70 2.62 1i87A3 ALA 54 H 0.03 0.08 -0.02 -0.55 8.40 7.94 1i87A3 ALA 54 HA 0.00 0.16 0.51 -0.75 4.34 4.26 1i87A3 ALA 54 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 1i87A3 THR 55 H 0.03 0.05 0.07 -0.55 8.28 7.88 1i87A3 THR 55 HA 0.02 0.01 0.33 -0.75 4.39 3.99 1i87A3 THR 55 HB 0.07 0.28 -0.19 -0.04 4.32 4.44 1i87A3 THR 55 HG23 0.02 -0.04 0.08 -0.04 1.22 1.24 1i87A3 GLU 56 H 0.04 0.07 0.12 -0.55 8.60 8.28 1i87A3 GLU 56 HA 0.17 0.14 0.58 -0.75 4.29 4.42 1i87A3 GLU 56 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 1i87A3 GLU 56 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1i87A3 GLU 56 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1i87A3 GLU 56 HG3 0.09 0.01 0.05 -0.04 2.34 2.45 1i87A3 ASN 57 H 0.01 0.00 0.02 -0.55 8.53 8.02 1i87A3 ASN 57 HA -0.22 0.08 0.52 -0.75 4.76 4.39 1i87A3 ASN 57 HB2 -0.03 -0.05 0.18 -0.04 2.88 2.94 1i87A3 ASN 57 HB3 -0.07 0.09 0.08 -0.04 2.79 2.85 1i87A3 ASN 57 HD21 -0.02 -0.07 0.07 -0.04 7.03 6.97 1i87A3 ASN 57 HD22 -0.04 0.04 0.01 -0.04 7.74 7.71 1i87A3 PHE 58 H -0.71 0.27 0.11 -0.55 8.34 7.46 1i87A3 PHE 58 HA -0.03 0.18 0.71 -0.75 4.62 4.73 1i87A3 PHE 58 HB2 -0.05 -0.04 -0.06 -0.04 3.15 2.96 1i87A3 PHE 58 HB3 -0.04 0.30 -0.13 -0.04 3.06 3.14 1i87A3 PHE 58 HD2 -0.06 0.04 -0.26 -0.04 7.28 6.97 1i87A3 PHE 58 HE2 -0.10 -0.08 0.01 -0.04 7.38 7.17 1i87A3 PHE 58 HZ -0.17 -0.10 -0.02 -0.04 7.32 7.00 1i87A3 GLU 59 H -1.23 0.02 0.10 -0.55 8.60 6.94 1i87A3 GLU 59 HA -0.01 0.08 0.61 -0.75 4.29 4.22 1i87A3 GLU 59 HB2 -0.53 -0.02 0.12 -0.04 2.09 1.63 1i87A3 GLU 59 HB3 -0.49 0.02 0.21 -0.04 1.99 1.69 1i87A3 GLU 59 HG2 -0.10 -0.11 -0.14 -0.04 2.34 1.96 1i87A3 GLU 59 HG3 0.01 0.13 0.06 -0.04 2.34 2.51 1i87A3 ASP 60 H -0.01 0.20 0.14 -0.55 8.40 8.17 1i87A3 ASP 60 HA -0.06 0.21 0.71 -0.75 4.63 4.74 1i87A3 ASP 60 HB2 -0.02 0.04 -0.07 -0.04 2.71 2.63 1i87A3 ASP 60 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.75 1i87A3 VAL 61 H -0.04 0.05 -0.41 -0.55 8.24 7.29 1i87A3 VAL 61 HA -0.01 0.07 0.31 -0.75 4.13 3.74 1i87A3 VAL 61 HB -0.08 -0.12 0.15 -0.04 2.12 2.04 1i87A3 VAL 61 HG13 0.01 -0.00 0.04 -0.04 0.97 0.98 1i87A3 VAL 61 HG23 -0.07 -0.04 -0.12 -0.04 0.95 0.68 1i87A3 GLY 62 H -0.02 0.08 0.09 -0.55 8.43 8.03 1i87A3 GLY 62 HA2 0.04 0.12 0.39 -0.51 4.01 4.05 1i87A3 GLY 62 HA3 0.09 0.00 0.32 -0.51 4.01 3.90 1i87A3 HIS 63 H 0.09 -0.00 -0.19 -0.55 8.41 7.77 1i87A3 HIS 63 HA -0.04 0.07 0.49 -0.75 4.63 4.40 1i87A3 HIS 63 HB2 -0.12 -0.05 0.05 -0.04 3.26 3.10 1i87A3 HIS 63 HB3 -0.06 0.00 -0.15 -0.04 3.20 2.95 1i87A3 HIS 63 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.91 1i87A3 HIS 63 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 1i87A3 SER 64 H -0.03 0.19 0.17 -0.55 8.46 8.24 1i87A3 SER 64 HA -0.04 0.16 0.47 -0.75 4.49 4.33 1i87A3 SER 64 HB2 -0.04 -0.04 0.07 -0.04 3.95 3.90 1i87A3 SER 64 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.90 1i87A3 THR 65 H -0.05 0.09 -0.04 -0.55 8.28 7.73 1i87A3 THR 65 HA -0.04 0.14 0.78 -0.75 4.39 4.52 1i87A3 THR 65 HB -0.04 0.05 -0.17 -0.04 4.32 4.11 1i87A3 THR 65 HG23 -0.05 -0.02 0.06 -0.04 1.22 1.17 1i87A3 ASP 66 H -0.02 0.18 0.00 -0.55 8.40 8.01 1i87A3 ASP 66 HA 0.01 0.12 0.56 -0.75 4.63 4.57 1i87A3 ASP 66 HB2 0.07 -0.07 -0.25 -0.04 2.71 2.41 1i87A3 ASP 66 HB3 0.10 -0.00 -0.04 -0.04 2.70 2.72 1i87A3 ALA 67 H -0.00 0.07 0.06 -0.55 8.40 7.98 1i87A3 ALA 67 HA 0.02 0.20 0.60 -0.75 4.34 4.41 1i87A3 ALA 67 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 1i87A3 ARG 68 H -0.00 -0.03 0.10 -0.55 8.46 7.98 1i87A3 ARG 68 HA -0.02 0.22 0.72 -0.75 4.34 4.50 1i87A3 ARG 68 HB2 0.00 0.07 -0.31 -0.04 1.90 1.63 1i87A3 ARG 68 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 1i87A3 ARG 68 HG2 -0.00 -0.02 -0.04 -0.04 1.67 1.57 1i87A3 ARG 68 HG3 -0.01 0.04 0.11 -0.04 1.67 1.77 1i87A3 ARG 68 HD2 -0.00 0.05 -0.07 -0.04 3.22 3.16 1i87A3 ARG 68 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1i87A3 GLU 69 H 0.02 0.15 0.11 -0.55 8.60 8.33 1i87A3 GLU 69 HA 0.03 0.23 0.90 -0.75 4.29 4.69 1i87A3 GLU 69 HB2 0.04 0.01 0.17 -0.04 2.09 2.26 1i87A3 GLU 69 HB3 0.02 0.09 -0.01 -0.04 1.99 2.05 1i87A3 GLU 69 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 1i87A3 GLU 69 HG3 0.05 -0.03 0.03 -0.04 2.34 2.34 1i87A3 LEU 70 H -0.02 0.23 -0.20 -0.55 8.37 7.84 1i87A3 LEU 70 HA 0.05 0.18 0.57 -0.75 4.35 4.39 1i87A3 LEU 70 HB2 -0.12 -0.10 0.07 -0.04 1.64 1.46 1i87A3 LEU 70 HB3 -0.26 0.09 -0.02 -0.04 1.64 1.41 1i87A3 LEU 70 HG -0.79 0.02 0.09 -0.04 1.64 0.92 1i87A3 LEU 70 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 1i87A3 LEU 70 HD23 -0.64 0.02 -0.03 -0.04 0.89 0.20 1i87A3 SER 71 H 0.06 0.09 -0.05 -0.55 8.46 8.01 1i87A3 SER 71 HA 0.35 0.17 0.48 -0.75 4.49 4.74 1i87A3 SER 71 HB2 0.42 0.08 -0.01 -0.04 3.95 4.40 1i87A3 SER 71 HB3 0.39 0.04 0.06 -0.04 3.93 4.38 1i87A3 LYS 72 H 0.10 -0.04 -0.41 -0.55 8.42 7.52 1i87A3 LYS 72 HA 0.02 0.17 0.51 -0.75 4.32 4.26 1i87A3 LYS 72 HB2 0.05 -0.09 0.06 -0.04 1.87 1.85 1i87A3 LYS 72 HB3 0.02 0.07 -0.01 -0.04 1.79 1.83 1i87A3 LYS 72 HG2 0.07 0.06 -0.03 -0.04 1.46 1.52 1i87A3 LYS 72 HG3 0.08 -0.06 -0.04 -0.04 1.46 1.39 1i87A3 LYS 72 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1i87A3 LYS 72 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1i87A3 LYS 72 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1i87A3 LYS 72 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1i87A3 THR 73 H 0.13 0.06 -0.35 -0.55 8.28 7.57 1i87A3 THR 73 HA -0.03 0.19 0.75 -0.75 4.39 4.55 1i87A3 THR 73 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 1i87A3 THR 73 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 1i87A3 TYR 74 H 0.29 0.16 -0.23 -0.55 8.29 7.97 1i87A3 TYR 74 HA -0.06 0.15 0.62 -0.75 4.56 4.52 1i87A3 TYR 74 HB2 0.04 0.20 0.23 -0.04 3.06 3.49 1i87A3 TYR 74 HB3 0.04 -0.13 0.16 -0.04 2.98 3.01 1i87A3 TYR 74 HD2 0.05 -0.10 0.08 -0.04 7.15 7.14 1i87A3 TYR 74 HE2 0.09 -0.07 -0.09 -0.04 6.85 6.75 1i87A3 ILE 75 H -0.18 0.35 -0.69 -0.55 8.25 7.18 1i87A3 ILE 75 HA -0.55 0.07 1.03 -0.75 4.18 3.98 1i87A3 ILE 75 HB -0.30 0.08 -0.06 -0.04 1.89 1.56 1i87A3 ILE 75 HG12 -1.77 -0.02 -0.18 -0.04 1.49 -0.53 1i87A3 ILE 75 HG13 -0.41 -0.21 -0.55 -0.04 1.21 -0.01 1i87A3 ILE 75 HG23 -0.48 -0.01 0.09 -0.04 0.93 0.49 1i87A3 ILE 75 HD13 -0.24 -0.01 0.02 -0.04 0.88 0.62 1i87A3 ILE 76 H -0.34 0.41 0.38 -0.55 8.25 8.14 1i87A3 ILE 76 HA -0.13 0.23 0.96 -0.75 4.18 4.48 1i87A3 ILE 76 HB -0.12 -0.01 0.01 -0.04 1.89 1.72 1i87A3 ILE 76 HG12 -0.56 0.15 -0.07 -0.04 1.49 0.97 1i87A3 ILE 76 HG13 -0.31 -0.03 -0.01 -0.04 1.21 0.81 1i87A3 ILE 76 HG23 -0.26 0.00 -0.17 -0.04 0.93 0.46 1i87A3 ILE 76 HD13 -1.56 -0.01 -0.20 -0.04 0.88 -0.93 1i87A3 GLY 77 H -0.15 0.19 0.33 -0.55 8.43 8.25 1i87A3 GLY 77 HA2 -0.15 0.11 0.64 -0.51 4.01 4.09 1i87A3 GLY 77 HA3 -0.05 -0.02 0.59 -0.51 4.01 4.02 1i87A3 GLU 78 H -0.25 0.57 0.35 -0.55 8.60 8.72 1i87A3 GLU 78 HA -0.14 0.01 1.01 -0.75 4.29 4.42 1i87A3 GLU 78 HB2 -0.43 -0.08 -0.01 -0.04 2.09 1.53 1i87A3 GLU 78 HB3 -0.58 0.10 0.24 -0.04 1.99 1.71 1i87A3 GLU 78 HG2 -0.38 0.14 0.26 -0.04 2.34 2.33 1i87A3 GLU 78 HG3 -0.31 -0.14 -0.33 -0.04 2.34 1.52 1i87A3 LEU 79 H 0.13 0.33 0.06 -0.55 8.37 8.34 1i87A3 LEU 79 HA 0.28 0.35 0.77 -0.75 4.35 5.00 1i87A3 LEU 79 HB2 0.21 -0.03 -0.16 -0.04 1.64 1.61 1i87A3 LEU 79 HB3 0.33 -0.04 -0.05 -0.04 1.64 1.84 1i87A3 LEU 79 HG 0.23 -0.02 -0.03 -0.04 1.64 1.79 1i87A3 LEU 79 HD13 0.18 0.02 -0.23 -0.04 0.93 0.86 1i87A3 LEU 79 HD23 0.12 -0.03 -0.15 -0.04 0.89 0.79 1i87A3 HIS 80 H 0.35 0.53 0.16 -0.55 8.41 8.91 1i87A3 HIS 80 HA 0.30 0.14 0.42 -0.75 4.63 4.74 1i87A3 HIS 80 HB2 0.15 0.13 -0.17 -0.04 3.26 3.33 1i87A3 HIS 80 HB3 0.08 -0.20 0.11 -0.04 3.20 3.15 1i87A3 HIS 80 HD2 0.02 0.11 -0.01 -0.04 6.97 7.05 1i87A3 HIS 80 HE1 -0.14 0.06 0.00 -0.04 7.75 7.62 1i87A3 PRO 81 HA -0.03 0.02 0.22 -0.51 4.44 4.14 1i87A3 PRO 81 HB2 -0.01 0.05 -0.09 -0.04 2.28 2.20 1i87A3 PRO 81 HB3 -0.05 0.09 0.02 -0.04 2.02 2.04 1i87A3 PRO 81 HG2 -0.11 0.05 0.06 -0.04 2.03 1.99 1i87A3 PRO 81 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1i87A3 PRO 81 HD2 -0.64 0.06 0.18 -0.04 3.68 3.24 1i87A3 PRO 81 HD3 0.11 0.25 0.28 -0.04 3.65 4.24 1i87A3 ASP 82 H 0.48 -0.01 -0.60 -0.55 8.40 7.71 1i87A3 ASP 82 HA 0.06 0.12 0.28 -0.75 4.63 4.34 1i87A3 ASP 82 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 1i87A3 ASP 82 HB3 -0.01 -0.14 0.04 -0.04 2.70 2.55 1i87A3 ASP 83 H 0.10 0.11 -0.17 -0.55 8.40 7.89 1i87A3 ASP 83 HA 0.03 0.17 0.67 -0.75 4.63 4.75 1i87A3 ASP 83 HB2 0.08 -0.11 0.15 -0.04 2.71 2.79 1i87A3 ASP 83 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 1i87A3 ARG 84 H 0.07 0.11 -0.22 -0.55 8.46 7.86 1i87A3 ARG 84 HA 0.03 0.01 0.28 -0.75 4.34 3.90 1i87A3 ARG 84 HB2 0.02 0.07 -0.11 -0.04 1.90 1.84 1i87A3 ARG 84 HB3 -0.07 0.09 -0.03 -0.04 1.80 1.74 1i87A3 ARG 84 HG2 -0.04 -0.08 0.10 -0.04 1.67 1.60 1i87A3 ARG 84 HG3 0.03 -0.02 -0.02 -0.04 1.67 1.63 1i87A3 ARG 84 HD2 -0.02 -0.12 0.03 -0.04 3.22 3.06 1i87A3 ARG 84 HD3 -0.31 0.10 -0.13 -0.04 3.22 2.84 1i87A3 SER 85 H -0.04 0.04 0.07 -0.55 8.46 7.99 1i87A3 SER 85 HA -0.00 0.01 0.41 -0.75 4.49 4.15 1i87A3 SER 85 HB2 -0.04 -0.01 0.23 -0.04 3.95 4.08 1i87A3 SER 85 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 1i87A3 LYS 86 H 0.00 0.30 0.28 -0.55 8.42 8.44 1i87A3 LYS 86 HA -0.00 0.03 0.42 -0.75 4.32 4.02 1i87A3 LYS 86 HB2 -0.00 0.02 -0.74 -0.04 1.87 1.12 1i87A3 LYS 86 HB3 0.01 0.09 0.03 -0.04 1.79 1.88 1i87A3 LYS 86 HG2 -0.00 0.00 0.10 -0.04 1.46 1.52 1i87A3 LYS 86 HG3 -0.00 -0.12 -0.10 -0.04 1.46 1.19 1i87A3 LYS 86 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 1i87A3 LYS 86 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.55 1i87A3 LYS 86 HE2 0.03 -0.09 -0.30 -0.04 2.99 2.59 1i87A3 LYS 86 HE3 0.02 0.10 0.04 -0.04 2.99 3.11 1i87A3 ILE 87 H 0.00 -0.05 0.17 -0.55 8.25 7.83 1i87A3 ILE 87 HA 0.00 0.24 0.87 -0.75 4.18 4.55 1i87A3 ILE 87 HB 0.01 -0.07 0.13 -0.04 1.89 1.91 1i87A3 ILE 87 HG12 0.01 -0.07 -0.06 -0.04 1.49 1.32 1i87A3 ILE 87 HG13 0.01 -0.02 0.03 -0.04 1.21 1.19 1i87A3 ILE 87 HG23 0.00 -0.01 0.02 -0.04 0.93 0.91 1i87A3 ILE 87 HD13 0.01 0.05 -0.01 -0.04 0.88 0.89 1i87A3 ALA 88 H 0.00 -0.08 0.11 -0.55 8.40 7.88 1i87A3 ALA 88 HA 0.00 0.07 0.55 -0.75 4.34 4.21 1i87A3 ALA 88 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 1i87A3 LYS 89 H 0.00 0.15 0.04 -0.55 8.42 8.06 1i87A3 LYS 89 HA 0.00 0.15 0.73 -0.75 4.32 4.45 1i87A3 LYS 89 HB2 0.00 0.01 -0.05 -0.04 1.87 1.79 1i87A3 LYS 89 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 1i87A3 LYS 89 HG2 0.00 0.24 -0.26 -0.04 1.46 1.40 1i87A3 LYS 89 HG3 0.00 -0.00 -0.21 -0.04 1.46 1.21 1i87A3 LYS 89 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1i87A3 LYS 89 HD3 0.00 0.04 -0.00 -0.04 1.68 1.68 1i87A3 LYS 89 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1i87A3 LYS 89 HE3 0.00 0.06 -0.03 -0.04 2.99 2.98 1i87A3 PRO 90 HA 0.00 0.01 0.38 -0.51 4.44 4.32 1i87A3 PRO 90 HB2 0.00 0.03 0.00 -0.04 2.28 2.28 1i87A3 PRO 90 HB3 0.00 0.04 0.13 -0.04 2.02 2.14 1i87A3 PRO 90 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 1i87A3 PRO 90 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1i87A3 PRO 90 HD2 0.00 0.13 0.12 -0.04 3.68 3.90 1i87A3 PRO 90 HD3 0.00 0.11 -0.10 -0.04 3.65 3.62 1i87A3 SER 91 H 0.00 0.11 0.14 -0.55 8.46 8.17 1i87A3 SER 91 HA 0.00 0.22 0.78 -0.75 4.49 4.73 1i87A3 SER 91 HB2 0.00 -0.01 0.21 -0.04 3.95 4.11 1i87A3 SER 91 HB3 0.00 0.08 0.05 -0.04 3.93 4.01 1i87A3 GLU 92 H 0.00 0.18 -0.33 -0.55 8.60 7.90 1i87A3 GLU 92 HA 0.00 0.08 0.59 -0.75 4.29 4.21 1i87A3 GLU 92 HB2 0.00 0.06 -0.04 -0.04 2.09 2.07 1i87A3 GLU 92 HB3 0.00 0.10 -0.25 -0.04 1.99 1.80 1i87A3 GLU 92 HG2 0.00 0.00 -0.07 -0.04 2.34 2.24 1i87A3 GLU 92 HG3 0.00 -0.13 0.09 -0.04 2.34 2.26 1i87A3 THR 93 H 0.00 0.14 0.00 -0.55 8.28 7.87 1i87A3 THR 93 HA 0.00 0.16 0.72 -0.75 4.39 4.51 1i87A3 THR 93 HB 0.00 0.02 -0.00 -0.04 4.32 4.30 1i87A3 THR 93 HG23 0.00 0.03 -0.30 -0.04 1.22 0.90 1i87A3 LEU 94 H 0.00 0.04 0.06 -0.55 8.37 7.91 1i87A3 LEU 94 HA 0.00 0.19 0.39 -0.75 4.35 4.18 1i87A3 LEU 94 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 1i87A3 LEU 94 HB3 0.00 0.05 0.07 -0.04 1.64 1.72 1i87A3 LEU 94 HG 0.00 -0.08 -0.07 -0.04 1.64 1.45 1i87A3 LEU 94 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1i87A3 LEU 94 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85