============================================================================= 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 -12.408 -0.011 6.864 -99.200 -91.000 TYR 7 0.840 -5.654 6.035 5.544 -99.200 -91.000 HIS 15 0.900 -0.095 10.672 -1.235 -99.200 -91.000 TRP 22 1.040 0.269 7.842 1.155 -99.200 -91.000 TRP6 22 1.020 -1.845 8.015 2.271 -99.200 -91.000 HIS 26 0.900 -3.545 -7.345 1.944 -99.200 -91.000 HIS 27 0.900 -9.116 -3.860 2.690 -99.200 -91.000 TYR 30 0.840 2.060 -1.992 2.582 -99.200 -91.000 PHE 35 1.000 12.252 0.124 2.210 -99.200 -91.000 HIS 39 0.900 15.568 0.114 3.155 -99.200 -91.000 PHE 58 1.000 6.218 -8.566 0.561 -99.200 -91.000 HIS 63 0.900 18.466 -5.673 3.481 -99.200 -91.000 TYR 74 0.840 9.365 2.061 7.623 -99.200 -91.000 HIS 80 0.900 -15.108 2.200 2.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i87A13 ASP 1 H -0.01 0.00 0.04 -0.55 8.40 7.89 1i87A13 ASP 1 HA -0.02 -0.08 0.25 -0.75 4.63 4.03 1i87A13 ASP 1 HB2 -0.04 0.07 0.02 -0.04 2.71 2.72 1i87A13 ASP 1 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.67 1i87A13 LYS 2 H -0.03 0.17 0.14 -0.55 8.42 8.15 1i87A13 LYS 2 HA -0.03 0.18 0.85 -0.75 4.32 4.57 1i87A13 LYS 2 HB2 -0.03 0.07 0.04 -0.04 1.87 1.91 1i87A13 LYS 2 HB3 -0.04 -0.13 0.14 -0.04 1.79 1.72 1i87A13 LYS 2 HG2 -0.01 -0.15 -0.57 -0.04 1.46 0.69 1i87A13 LYS 2 HG3 -0.01 -0.01 -0.07 -0.04 1.46 1.33 1i87A13 LYS 2 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 1i87A13 LYS 2 HD3 -0.02 0.24 0.05 -0.04 1.68 1.91 1i87A13 LYS 2 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1i87A13 LYS 2 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 1i87A13 ASP 3 H -0.06 0.05 0.09 -0.55 8.40 7.94 1i87A13 ASP 3 HA -0.07 0.14 0.52 -0.75 4.63 4.46 1i87A13 ASP 3 HB2 -0.06 -0.01 0.14 -0.04 2.71 2.74 1i87A13 ASP 3 HB3 -0.10 0.09 0.09 -0.04 2.70 2.74 1i87A13 VAL 4 H -0.14 0.09 0.14 -0.55 8.24 7.78 1i87A13 VAL 4 HA -0.21 0.13 0.63 -0.75 4.13 3.93 1i87A13 VAL 4 HB -0.23 -0.01 0.13 -0.04 2.12 1.97 1i87A13 VAL 4 HG13 -0.38 -0.04 -0.22 -0.04 0.97 0.29 1i87A13 VAL 4 HG23 -0.16 0.01 -0.04 -0.04 0.95 0.72 1i87A13 LYS 5 H -0.42 0.12 0.37 -0.55 8.42 7.94 1i87A13 LYS 5 HA -0.32 0.18 0.83 -0.75 4.32 4.26 1i87A13 LYS 5 HB2 -0.29 0.10 -0.03 -0.04 1.87 1.62 1i87A13 LYS 5 HB3 -1.00 -0.03 0.06 -0.04 1.79 0.79 1i87A13 LYS 5 HG2 -0.25 -0.05 -0.12 -0.04 1.46 1.00 1i87A13 LYS 5 HG3 -0.14 0.03 -0.01 -0.04 1.46 1.30 1i87A13 LYS 5 HD2 -0.07 0.04 -0.06 -0.04 1.69 1.55 1i87A13 LYS 5 HD3 -0.22 -0.05 -0.19 -0.04 1.68 1.18 1i87A13 LYS 5 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1i87A13 LYS 5 HE3 0.10 0.01 -0.05 -0.04 2.99 3.01 1i87A13 TYR 6 H -0.15 0.18 0.06 -0.55 8.29 7.82 1i87A13 TYR 6 HA -0.22 0.13 0.27 -0.75 4.56 3.99 1i87A13 TYR 6 HB2 -0.17 -0.01 0.16 -0.04 3.06 3.01 1i87A13 TYR 6 HB3 -0.27 -0.04 0.07 -0.04 2.98 2.69 1i87A13 TYR 6 HD2 -0.19 0.06 -0.14 -0.04 7.15 6.84 1i87A13 TYR 6 HE2 -0.03 0.04 0.02 -0.04 6.85 6.84 1i87A13 TYR 7 H -0.18 0.72 0.23 -0.55 8.29 8.51 1i87A13 TYR 7 HA 0.16 -0.02 0.36 -0.75 4.56 4.30 1i87A13 TYR 7 HB2 0.11 0.19 0.16 -0.04 3.06 3.47 1i87A13 TYR 7 HB3 0.26 -0.02 -0.06 -0.04 2.98 3.12 1i87A13 TYR 7 HD2 0.06 -0.00 -0.04 -0.04 7.15 7.12 1i87A13 TYR 7 HE2 -0.04 -0.04 -0.17 -0.04 6.85 6.56 1i87A13 THR 8 H 0.29 0.12 0.20 -0.55 8.28 8.34 1i87A13 THR 8 HA 0.21 0.11 0.66 -0.75 4.39 4.62 1i87A13 THR 8 HB 0.09 -0.04 0.14 -0.04 4.32 4.47 1i87A13 THR 8 HG23 0.15 0.06 0.06 -0.04 1.22 1.45 1i87A13 LEU 9 H 0.11 0.17 0.20 -0.55 8.37 8.31 1i87A13 LEU 9 HA 0.12 0.12 0.34 -0.75 4.35 4.18 1i87A13 LEU 9 HB2 0.08 -0.07 0.16 -0.04 1.64 1.77 1i87A13 LEU 9 HB3 0.05 0.05 0.03 -0.04 1.64 1.73 1i87A13 LEU 9 HG 0.06 0.03 0.03 -0.04 1.64 1.72 1i87A13 LEU 9 HD13 0.10 0.01 -0.06 -0.04 0.93 0.93 1i87A13 LEU 9 HD23 0.04 0.05 -0.02 -0.04 0.89 0.92 1i87A13 GLU 10 H 0.07 -0.01 -0.34 -0.55 8.60 7.77 1i87A13 GLU 10 HA 0.02 0.19 0.43 -0.75 4.29 4.18 1i87A13 GLU 10 HB2 0.03 -0.10 0.04 -0.04 2.09 2.02 1i87A13 GLU 10 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 1i87A13 GLU 10 HG2 0.01 0.10 0.00 -0.04 2.34 2.41 1i87A13 GLU 10 HG3 0.02 -0.07 -0.06 -0.04 2.34 2.19 1i87A13 GLU 11 H 0.09 0.07 -0.34 -0.55 8.60 7.87 1i87A13 GLU 11 HA -0.05 0.14 0.40 -0.75 4.29 4.02 1i87A13 GLU 11 HB2 0.17 -0.11 0.18 -0.04 2.09 2.29 1i87A13 GLU 11 HB3 0.15 0.04 -0.05 -0.04 1.99 2.10 1i87A13 GLU 11 HG2 0.17 -0.02 0.03 -0.04 2.34 2.48 1i87A13 GLU 11 HG3 0.02 0.08 0.02 -0.04 2.34 2.43 1i87A13 ILE 12 H 0.12 0.26 -0.31 -0.55 8.25 7.77 1i87A13 ILE 12 HA 0.21 0.05 0.41 -0.75 4.18 4.10 1i87A13 ILE 12 HB 0.14 0.08 0.04 -0.04 1.89 2.11 1i87A13 ILE 12 HG12 0.25 0.17 -0.15 -0.04 1.49 1.72 1i87A13 ILE 12 HG13 0.23 -0.04 -0.20 -0.04 1.21 1.15 1i87A13 ILE 12 HG23 0.22 -0.00 -0.09 -0.04 0.93 1.02 1i87A13 ILE 12 HD13 0.48 0.00 -0.20 -0.04 0.88 1.12 1i87A13 GLN 13 H 0.04 0.28 -0.31 -0.55 8.47 7.94 1i87A13 GLN 13 HA 0.03 0.11 0.56 -0.75 4.36 4.31 1i87A13 GLN 13 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1i87A13 GLN 13 HB3 0.01 -0.02 0.18 -0.04 2.02 2.16 1i87A13 GLN 13 HG2 0.05 -0.00 -0.10 -0.04 2.40 2.31 1i87A13 GLN 13 HG3 0.05 0.15 0.08 -0.04 2.39 2.64 1i87A13 GLN 13 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.92 1i87A13 GLN 13 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 1i87A13 LYS 14 H -0.02 0.37 -0.79 -0.55 8.42 7.43 1i87A13 LYS 14 HA -0.11 0.16 0.73 -0.75 4.32 4.35 1i87A13 LYS 14 HB2 -0.15 0.17 -0.16 -0.04 1.87 1.68 1i87A13 LYS 14 HB3 -0.38 -0.02 0.09 -0.04 1.79 1.45 1i87A13 LYS 14 HG2 -0.15 -0.06 0.10 -0.04 1.46 1.31 1i87A13 LYS 14 HG3 -0.10 0.04 0.01 -0.04 1.46 1.37 1i87A13 LYS 14 HD2 -0.11 -0.03 0.01 -0.04 1.69 1.51 1i87A13 LYS 14 HD3 -0.18 -0.00 0.03 -0.04 1.68 1.48 1i87A13 LYS 14 HE2 -0.29 -0.00 0.07 -0.04 2.99 2.73 1i87A13 LYS 14 HE3 -0.20 -0.03 0.09 -0.04 2.99 2.81 1i87A13 HIS 15 H 0.01 0.21 -0.17 -0.55 8.41 7.92 1i87A13 HIS 15 HA -0.19 0.09 0.84 -0.75 4.63 4.61 1i87A13 HIS 15 HB2 -0.14 0.04 0.14 -0.04 3.26 3.26 1i87A13 HIS 15 HB3 -0.13 0.04 -0.06 -0.04 3.20 3.01 1i87A13 HIS 15 HD2 -0.54 0.08 -0.10 -0.04 6.97 6.37 1i87A13 HIS 15 HE1 -0.98 -0.04 -0.10 -0.04 7.75 6.58 1i87A13 LYS 16 H -0.09 -0.03 0.05 -0.55 8.42 7.80 1i87A13 LYS 16 HA -0.00 0.20 0.71 -0.75 4.32 4.47 1i87A13 LYS 16 HB2 -0.05 -0.08 -0.13 -0.04 1.87 1.57 1i87A13 LYS 16 HB3 -0.02 0.02 -0.07 -0.04 1.79 1.67 1i87A13 LYS 16 HG2 -0.01 0.30 -0.08 -0.04 1.46 1.63 1i87A13 LYS 16 HG3 -0.02 -0.03 -0.16 -0.04 1.46 1.21 1i87A13 LYS 16 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1i87A13 LYS 16 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1i87A13 LYS 16 HE2 0.01 0.12 0.13 -0.04 2.99 3.20 1i87A13 LYS 16 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1i87A13 ASP 17 H -0.06 -0.05 0.14 -0.55 8.40 7.88 1i87A13 ASP 17 HA -0.02 0.13 0.56 -0.75 4.63 4.55 1i87A13 ASP 17 HB2 -0.06 -0.11 0.25 -0.04 2.71 2.75 1i87A13 ASP 17 HB3 -0.03 0.04 0.07 -0.04 2.70 2.74 1i87A13 SER 18 H -0.06 -0.03 0.10 -0.55 8.46 7.92 1i87A13 SER 18 HA -0.00 0.05 0.38 -0.75 4.49 4.17 1i87A13 SER 18 HB2 -0.06 -0.04 0.13 -0.04 3.95 3.95 1i87A13 SER 18 HB3 -0.03 0.00 -0.10 -0.04 3.93 3.76 1i87A13 LYS 19 H 0.04 0.09 0.15 -0.55 8.42 8.15 1i87A13 LYS 19 HA 0.06 0.21 0.74 -0.75 4.32 4.57 1i87A13 LYS 19 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 1i87A13 LYS 19 HB3 0.05 -0.04 0.06 -0.04 1.79 1.82 1i87A13 LYS 19 HG2 0.06 0.02 0.03 -0.04 1.46 1.52 1i87A13 LYS 19 HG3 0.04 0.06 0.01 -0.04 1.46 1.53 1i87A13 LYS 19 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1i87A13 LYS 19 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1i87A13 LYS 19 HE2 0.06 -0.05 -0.14 -0.04 2.99 2.83 1i87A13 LYS 19 HE3 0.06 0.03 -0.06 -0.04 2.99 2.98 1i87A13 SER 20 H 0.09 0.34 0.13 -0.55 8.46 8.47 1i87A13 SER 20 HA 0.14 0.05 0.40 -0.75 4.49 4.33 1i87A13 SER 20 HB2 0.22 0.21 -0.32 -0.04 3.95 4.02 1i87A13 SER 20 HB3 0.23 0.03 -0.22 -0.04 3.93 3.92 1i87A13 THR 21 H 0.25 0.06 -0.01 -0.55 8.28 8.04 1i87A13 THR 21 HA 0.07 0.21 0.56 -0.75 4.39 4.47 1i87A13 THR 21 HB 0.09 0.18 -0.29 -0.04 4.32 4.25 1i87A13 THR 21 HG23 0.11 -0.04 -0.18 -0.04 1.22 1.08 1i87A13 TRP 22 H 0.11 0.19 0.01 -0.55 7.97 7.73 1i87A13 TRP 22 HA -0.09 0.26 0.56 -0.75 4.62 4.59 1i87A13 TRP 22 HB2 -0.50 0.05 0.19 -0.04 3.23 2.94 1i87A13 TRP 22 HB3 -0.18 -0.02 0.09 -0.04 3.23 3.08 1i87A13 TRP 22 HD1 -0.29 -0.27 -0.18 -0.04 7.22 6.44 1i87A13 TRP 22 HE1 0.08 -0.01 -0.08 -0.04 10.20 10.15 1i87A13 TRP 22 HE3 -0.11 -0.03 -0.09 -0.04 7.59 7.32 1i87A13 TRP 22 HZ2 -0.05 0.00 -0.06 -0.04 7.44 7.29 1i87A13 TRP 22 HZ3 -0.55 -0.08 -0.19 -0.04 7.13 6.27 1i87A13 TRP 22 HH2 -0.49 -0.02 -0.08 -0.04 7.19 6.56 1i87A13 VAL 23 H 0.05 0.59 0.33 -0.55 8.24 8.66 1i87A13 VAL 23 HA 0.03 0.13 0.60 -0.75 4.13 4.13 1i87A13 VAL 23 HB -0.04 -0.09 0.16 -0.04 2.12 2.11 1i87A13 VAL 23 HG13 -0.16 -0.02 -0.10 -0.04 0.97 0.65 1i87A13 VAL 23 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.90 1i87A13 ILE 24 H 0.02 0.25 0.19 -0.55 8.25 8.17 1i87A13 ILE 24 HA 0.14 0.35 1.01 -0.75 4.18 4.92 1i87A13 ILE 24 HB 0.06 0.06 0.05 -0.04 1.89 2.02 1i87A13 ILE 24 HG12 0.12 -0.06 -0.18 -0.04 1.49 1.33 1i87A13 ILE 24 HG13 0.11 -0.01 -0.40 -0.04 1.21 0.87 1i87A13 ILE 24 HG23 0.07 -0.00 -0.30 -0.04 0.93 0.66 1i87A13 ILE 24 HD13 0.11 0.06 -0.02 -0.04 0.88 0.98 1i87A13 LEU 25 H 0.10 0.14 0.16 -0.55 8.37 8.23 1i87A13 LEU 25 HA -0.04 0.28 0.82 -0.75 4.35 4.66 1i87A13 LEU 25 HB2 0.19 -0.07 0.21 -0.04 1.64 1.92 1i87A13 LEU 25 HB3 0.23 0.00 0.11 -0.04 1.64 1.94 1i87A13 LEU 25 HG -0.18 0.09 -0.00 -0.04 1.64 1.51 1i87A13 LEU 25 HD13 -0.65 0.04 -0.30 -0.04 0.93 -0.01 1i87A13 LEU 25 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.68 1i87A13 HIS 26 H -0.06 -0.14 0.21 -0.55 8.41 7.88 1i87A13 HIS 26 HA 0.06 0.32 0.90 -0.75 4.63 5.16 1i87A13 HIS 26 HB2 0.06 0.07 0.05 -0.04 3.26 3.40 1i87A13 HIS 26 HB3 0.04 0.03 -0.04 -0.04 3.20 3.19 1i87A13 HIS 26 HD2 0.12 -0.01 0.08 -0.04 6.97 7.12 1i87A13 HIS 26 HE1 0.10 0.06 -0.04 -0.04 7.75 7.82 1i87A13 HIS 27 H -1.02 -0.13 0.22 -0.55 8.41 6.93 1i87A13 HIS 27 HA -0.06 0.17 0.50 -0.75 4.63 4.48 1i87A13 HIS 27 HB2 0.05 0.11 -0.36 -0.04 3.26 3.02 1i87A13 HIS 27 HB3 -0.09 -0.01 0.02 -0.04 3.20 3.07 1i87A13 HIS 27 HD2 0.06 -0.00 0.01 -0.04 6.97 6.98 1i87A13 HIS 27 HE1 0.22 -0.02 0.07 -0.04 7.75 7.97 1i87A13 LYS 28 H -0.21 -0.08 0.21 -0.55 8.42 7.80 1i87A13 LYS 28 HA -0.21 0.24 1.12 -0.75 4.32 4.72 1i87A13 LYS 28 HB2 -0.05 -0.20 0.13 -0.04 1.87 1.71 1i87A13 LYS 28 HB3 -0.32 0.12 -0.04 -0.04 1.79 1.50 1i87A13 LYS 28 HG2 -0.20 0.15 0.05 -0.04 1.46 1.42 1i87A13 LYS 28 HG3 -0.18 -0.01 -0.25 -0.04 1.46 0.98 1i87A13 LYS 28 HD2 0.23 -0.07 -0.04 -0.04 1.69 1.76 1i87A13 LYS 28 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 1i87A13 LYS 28 HE2 -0.09 0.06 -0.03 -0.04 2.99 2.89 1i87A13 LYS 28 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1i87A13 VAL 29 H -0.15 0.52 0.21 -0.55 8.24 8.27 1i87A13 VAL 29 HA 0.04 0.24 0.69 -0.75 4.13 4.34 1i87A13 VAL 29 HB -0.20 -0.11 0.01 -0.04 2.12 1.78 1i87A13 VAL 29 HG13 -0.39 0.02 -0.23 -0.04 0.97 0.32 1i87A13 VAL 29 HG23 0.13 -0.02 -0.37 -0.04 0.95 0.65 1i87A13 TYR 30 H 0.23 1.06 0.32 -0.55 8.29 9.35 1i87A13 TYR 30 HA -0.17 0.07 0.80 -0.75 4.56 4.51 1i87A13 TYR 30 HB2 -0.09 0.06 0.29 -0.04 3.06 3.28 1i87A13 TYR 30 HB3 -0.09 -0.02 -0.00 -0.04 2.98 2.83 1i87A13 TYR 30 HD2 -0.06 0.17 -0.04 -0.04 7.15 7.18 1i87A13 TYR 30 HE2 -0.01 -0.17 -0.21 -0.04 6.85 6.41 1i87A13 ASP 31 H -0.24 0.33 0.19 -0.55 8.40 8.13 1i87A13 ASP 31 HA -0.24 0.15 0.73 -0.75 4.63 4.52 1i87A13 ASP 31 HB2 -0.67 -0.00 -0.02 -0.04 2.71 1.98 1i87A13 ASP 31 HB3 -0.22 0.09 0.14 -0.04 2.70 2.66 1i87A13 LEU 32 H 0.06 0.60 0.06 -0.55 8.37 8.55 1i87A13 LEU 32 HA 0.35 0.14 0.71 -0.75 4.35 4.79 1i87A13 LEU 32 HB2 0.07 0.12 0.07 -0.04 1.64 1.85 1i87A13 LEU 32 HB3 0.04 -0.09 0.13 -0.04 1.64 1.67 1i87A13 LEU 32 HG 0.13 0.01 -0.28 -0.04 1.64 1.46 1i87A13 LEU 32 HD13 0.01 0.12 0.07 -0.04 0.93 1.09 1i87A13 LEU 32 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 1i87A13 THR 33 H 0.13 0.19 -0.57 -0.55 8.28 7.48 1i87A13 THR 33 HA 0.15 0.12 0.28 -0.75 4.39 4.18 1i87A13 THR 33 HB 0.15 -0.11 0.10 -0.04 4.32 4.42 1i87A13 THR 33 HG23 0.10 -0.01 -0.04 -0.04 1.22 1.23 1i87A13 LYS 34 H 0.20 0.13 -0.34 -0.55 8.42 7.86 1i87A13 LYS 34 HA 0.15 0.15 0.45 -0.75 4.32 4.31 1i87A13 LYS 34 HB2 0.13 0.01 0.10 -0.04 1.87 2.07 1i87A13 LYS 34 HB3 0.30 0.04 -0.04 -0.04 1.79 2.06 1i87A13 LYS 34 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.38 1i87A13 LYS 34 HG3 -0.05 0.05 0.00 -0.04 1.46 1.42 1i87A13 LYS 34 HD2 0.08 0.00 0.00 -0.04 1.69 1.74 1i87A13 LYS 34 HD3 0.07 0.02 -0.01 -0.04 1.68 1.71 1i87A13 LYS 34 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1i87A13 LYS 34 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1i87A13 PHE 35 H 0.57 0.06 -0.20 -0.55 8.34 8.21 1i87A13 PHE 35 HA 0.19 0.05 0.37 -0.75 4.62 4.47 1i87A13 PHE 35 HB2 -0.32 -0.03 0.08 -0.04 3.15 2.84 1i87A13 PHE 35 HB3 0.03 0.15 0.14 -0.04 3.06 3.33 1i87A13 PHE 35 HD2 -0.31 0.05 -0.26 -0.04 7.28 6.72 1i87A13 PHE 35 HE2 -0.47 -0.02 -0.06 -0.04 7.38 6.79 1i87A13 PHE 35 HZ -0.71 -0.02 -0.03 -0.04 7.32 6.52 1i87A13 LEU 36 H 0.31 0.59 -0.24 -0.55 8.37 8.47 1i87A13 LEU 36 HA 0.20 0.03 0.31 -0.75 4.35 4.14 1i87A13 LEU 36 HB2 0.18 0.06 0.02 -0.04 1.64 1.86 1i87A13 LEU 36 HB3 0.13 0.10 -0.02 -0.04 1.64 1.80 1i87A13 LEU 36 HG 0.12 -0.02 0.02 -0.04 1.64 1.72 1i87A13 LEU 36 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.88 1i87A13 LEU 36 HD23 0.07 0.00 -0.03 -0.04 0.89 0.89 1i87A13 GLU 37 H 0.12 0.19 -0.56 -0.55 8.60 7.81 1i87A13 GLU 37 HA 0.03 0.07 0.54 -0.75 4.29 4.18 1i87A13 GLU 37 HB2 0.07 0.03 0.06 -0.04 2.09 2.21 1i87A13 GLU 37 HB3 0.06 0.05 0.09 -0.04 1.99 2.15 1i87A13 GLU 37 HG2 0.02 0.00 -0.04 -0.04 2.34 2.28 1i87A13 GLU 37 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 1i87A13 GLU 38 H 0.03 0.36 -0.12 -0.55 8.60 8.33 1i87A13 GLU 38 HA -0.11 0.04 0.49 -0.75 4.29 3.96 1i87A13 GLU 38 HB2 0.04 0.14 0.06 -0.04 2.09 2.29 1i87A13 GLU 38 HB3 -0.21 -0.04 0.03 -0.04 1.99 1.74 1i87A13 GLU 38 HG2 -0.11 -0.08 -0.03 -0.04 2.34 2.07 1i87A13 GLU 38 HG3 -0.23 0.02 0.08 -0.04 2.34 2.17 1i87A13 HIS 39 H -0.11 0.51 -0.29 -0.55 8.41 7.97 1i87A13 HIS 39 HA -0.22 0.16 0.78 -0.75 4.63 4.59 1i87A13 HIS 39 HB2 -0.53 0.08 0.09 -0.04 3.26 2.86 1i87A13 HIS 39 HB3 -0.30 -0.04 -0.05 -0.04 3.20 2.77 1i87A13 HIS 39 HD2 -1.32 0.05 0.06 -0.04 6.97 5.72 1i87A13 HIS 39 HE1 -0.30 -0.02 -0.05 -0.04 7.75 7.34 1i87A13 PRO 40 HA -0.01 0.02 0.32 -0.51 4.44 4.27 1i87A13 PRO 40 HB2 -0.01 -0.01 0.18 -0.04 2.28 2.40 1i87A13 PRO 40 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 1i87A13 PRO 40 HG2 -0.04 -0.01 0.08 -0.04 2.03 2.02 1i87A13 PRO 40 HG3 -0.04 0.07 0.04 -0.04 2.03 2.05 1i87A13 PRO 40 HD2 -0.09 0.03 0.17 -0.04 3.68 3.75 1i87A13 PRO 40 HD3 -0.14 0.43 -0.05 -0.04 3.65 3.86 1i87A13 GLY 41 H 0.02 0.14 0.30 -0.55 8.43 8.35 1i87A13 GLY 41 HA2 0.03 -0.00 0.29 -0.51 4.01 3.81 1i87A13 GLY 41 HA3 0.03 0.14 0.76 -0.51 4.01 4.43 1i87A13 GLY 42 H 0.04 0.11 0.18 -0.55 8.43 8.21 1i87A13 GLY 42 HA2 0.08 0.07 0.50 -0.51 4.01 4.14 1i87A13 GLY 42 HA3 0.06 0.06 0.43 -0.51 4.01 4.04 1i87A13 GLU 43 H 0.05 0.41 0.29 -0.55 8.60 8.80 1i87A13 GLU 43 HA 0.03 0.21 0.77 -0.75 4.29 4.54 1i87A13 GLU 43 HB2 0.03 -0.06 -0.33 -0.04 2.09 1.69 1i87A13 GLU 43 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 1i87A13 GLU 43 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.26 1i87A13 GLU 43 HG3 0.02 0.07 0.06 -0.04 2.34 2.45 1i87A13 GLU 44 H 0.03 0.15 0.24 -0.55 8.60 8.48 1i87A13 GLU 44 HA 0.01 0.17 0.77 -0.75 4.29 4.48 1i87A13 GLU 44 HB2 0.03 0.02 0.14 -0.04 2.09 2.23 1i87A13 GLU 44 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 1i87A13 GLU 44 HG2 0.01 0.05 -0.13 -0.04 2.34 2.23 1i87A13 GLU 44 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.30 1i87A13 VAL 45 H 0.06 0.07 0.13 -0.55 8.24 7.94 1i87A13 VAL 45 HA 0.01 0.00 0.39 -0.75 4.13 3.78 1i87A13 VAL 45 HB 0.29 -0.02 -0.05 -0.04 2.12 2.30 1i87A13 VAL 45 HG13 0.17 0.04 0.02 -0.04 0.97 1.17 1i87A13 VAL 45 HG23 0.12 -0.00 0.03 -0.04 0.95 1.05 1i87A13 LEU 46 H -0.08 0.21 0.27 -0.55 8.37 8.23 1i87A13 LEU 46 HA -0.09 0.06 0.30 -0.75 4.35 3.87 1i87A13 LEU 46 HB2 -0.06 0.16 -0.28 -0.04 1.64 1.41 1i87A13 LEU 46 HB3 -0.08 -0.02 0.13 -0.04 1.64 1.63 1i87A13 LEU 46 HG -0.21 0.00 -0.02 -0.04 1.64 1.38 1i87A13 LEU 46 HD13 -0.44 -0.03 -0.16 -0.04 0.93 0.26 1i87A13 LEU 46 HD23 -0.23 -0.00 -0.01 -0.04 0.89 0.60 1i87A13 ARG 47 H -0.01 0.11 -0.88 -0.55 8.46 7.13 1i87A13 ARG 47 HA 0.01 0.14 0.69 -0.75 4.34 4.42 1i87A13 ARG 47 HB2 0.02 -0.12 -0.58 -0.04 1.90 1.18 1i87A13 ARG 47 HB3 0.01 0.04 -0.11 -0.04 1.80 1.70 1i87A13 ARG 47 HG2 0.03 -0.00 -0.12 -0.04 1.67 1.53 1i87A13 ARG 47 HG3 0.04 0.08 -0.36 -0.04 1.67 1.39 1i87A13 ARG 47 HD2 0.03 -0.07 -0.65 -0.04 3.22 2.49 1i87A13 ARG 47 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.11 1i87A13 GLU 48 H -0.01 0.01 0.01 -0.55 8.60 8.06 1i87A13 GLU 48 HA -0.01 0.00 0.42 -0.75 4.29 3.95 1i87A13 GLU 48 HB2 -0.02 0.04 0.04 -0.04 2.09 2.11 1i87A13 GLU 48 HB3 -0.01 -0.01 0.18 -0.04 1.99 2.11 1i87A13 GLU 48 HG2 -0.04 -0.13 0.13 -0.04 2.34 2.26 1i87A13 GLU 48 HG3 -0.04 0.04 0.05 -0.04 2.34 2.35 1i87A13 GLN 49 H -0.01 0.10 0.20 -0.55 8.47 8.22 1i87A13 GLN 49 HA -0.02 0.22 0.82 -0.75 4.36 4.63 1i87A13 GLN 49 HB2 -0.00 0.01 0.07 -0.04 2.15 2.19 1i87A13 GLN 49 HB3 -0.00 -0.17 0.17 -0.04 2.02 1.98 1i87A13 GLN 49 HG2 -0.01 0.13 -0.68 -0.04 2.40 1.80 1i87A13 GLN 49 HG3 0.00 0.00 -0.03 -0.04 2.39 2.33 1i87A13 GLN 49 HE21 0.01 0.01 -0.03 -0.04 6.97 6.93 1i87A13 GLN 49 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 1i87A13 ALA 50 H -0.00 0.15 0.12 -0.55 8.40 8.12 1i87A13 ALA 50 HA -0.00 -0.00 0.30 -0.75 4.34 3.88 1i87A13 ALA 50 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.36 1i87A13 GLY 51 H -0.01 0.09 -0.51 -0.55 8.43 7.45 1i87A13 GLY 51 HA2 -0.01 0.07 0.83 -0.51 4.01 4.39 1i87A13 GLY 51 HA3 -0.02 0.06 0.13 -0.51 4.01 3.67 1i87A13 GLY 52 H -0.01 0.09 -0.02 -0.55 8.43 7.94 1i87A13 GLY 52 HA2 -0.02 0.09 0.38 -0.51 4.01 3.96 1i87A13 GLY 52 HA3 -0.01 -0.10 0.40 -0.51 4.01 3.79 1i87A13 ASP 53 H -0.02 -0.01 0.10 -0.55 8.40 7.92 1i87A13 ASP 53 HA -0.03 -0.04 0.33 -0.75 4.63 4.13 1i87A13 ASP 53 HB2 -0.04 0.37 -0.35 -0.04 2.71 2.64 1i87A13 ASP 53 HB3 -0.04 -0.16 0.12 -0.04 2.70 2.58 1i87A13 ALA 54 H -0.06 0.02 0.12 -0.55 8.40 7.94 1i87A13 ALA 54 HA -0.06 0.28 0.81 -0.75 4.34 4.61 1i87A13 ALA 54 HB3 -0.07 -0.03 0.11 -0.04 1.41 1.38 1i87A13 THR 55 H -0.16 0.12 0.13 -0.55 8.28 7.82 1i87A13 THR 55 HA -0.33 0.17 0.39 -0.75 4.39 3.86 1i87A13 THR 55 HB -0.36 0.02 0.11 -0.04 4.32 4.05 1i87A13 THR 55 HG23 -0.28 0.03 -0.05 -0.04 1.22 0.88 1i87A13 GLU 56 H -0.17 -0.03 -0.42 -0.55 8.60 7.43 1i87A13 GLU 56 HA -0.08 -0.00 0.29 -0.75 4.29 3.74 1i87A13 GLU 56 HB2 -0.13 0.25 -0.43 -0.04 2.09 1.74 1i87A13 GLU 56 HB3 -0.07 0.01 0.07 -0.04 1.99 1.97 1i87A13 GLU 56 HG2 -0.06 -0.06 0.00 -0.04 2.34 2.19 1i87A13 GLU 56 HG3 -0.08 0.05 -0.12 -0.04 2.34 2.15 1i87A13 ASN 57 H -0.13 0.38 0.30 -0.55 8.53 8.54 1i87A13 ASN 57 HA 0.12 0.11 0.62 -0.75 4.76 4.85 1i87A13 ASN 57 HB2 0.01 0.08 -0.07 -0.04 2.88 2.86 1i87A13 ASN 57 HB3 0.07 -0.08 0.11 -0.04 2.79 2.84 1i87A13 ASN 57 HD21 -0.01 0.00 -0.22 -0.04 7.03 6.76 1i87A13 ASN 57 HD22 0.00 0.01 -0.15 -0.04 7.74 7.56 1i87A13 PHE 58 H -0.50 0.43 -0.02 -0.55 8.34 7.69 1i87A13 PHE 58 HA -0.12 0.05 0.40 -0.75 4.62 4.20 1i87A13 PHE 58 HB2 -0.08 0.07 -0.13 -0.04 3.15 2.96 1i87A13 PHE 58 HB3 -0.16 -0.04 0.11 -0.04 3.06 2.93 1i87A13 PHE 58 HD2 -0.11 0.01 -0.19 -0.04 7.28 6.95 1i87A13 PHE 58 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 1i87A13 PHE 58 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 1i87A13 GLU 59 H 0.11 0.05 0.40 -0.55 8.60 8.61 1i87A13 GLU 59 HA -0.01 0.24 0.89 -0.75 4.29 4.65 1i87A13 GLU 59 HB2 -0.04 -0.10 0.18 -0.04 2.09 2.09 1i87A13 GLU 59 HB3 0.00 0.03 -0.02 -0.04 1.99 1.96 1i87A13 GLU 59 HG2 -0.17 -0.01 -0.02 -0.04 2.34 2.10 1i87A13 GLU 59 HG3 -0.09 0.11 -0.07 -0.04 2.34 2.24 1i87A13 ASP 60 H 0.03 -0.02 0.22 -0.55 8.40 8.09 1i87A13 ASP 60 HA 0.05 -0.05 0.40 -0.75 4.63 4.28 1i87A13 ASP 60 HB2 0.05 0.07 0.03 -0.04 2.71 2.82 1i87A13 ASP 60 HB3 0.03 0.24 -0.16 -0.04 2.70 2.76 1i87A13 VAL 61 H 0.02 0.06 -0.08 -0.55 8.24 7.70 1i87A13 VAL 61 HA 0.04 0.25 0.67 -0.75 4.13 4.33 1i87A13 VAL 61 HB 0.04 0.07 0.12 -0.04 2.12 2.31 1i87A13 VAL 61 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.74 1i87A13 VAL 61 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.84 1i87A13 GLY 62 H 0.06 0.19 -0.49 -0.55 8.43 7.63 1i87A13 GLY 62 HA2 0.06 0.03 0.28 -0.51 4.01 3.86 1i87A13 GLY 62 HA3 0.06 0.08 0.41 -0.51 4.01 4.05 1i87A13 HIS 63 H 0.16 -0.06 -0.06 -0.55 8.41 7.90 1i87A13 HIS 63 HA 0.03 0.16 0.55 -0.75 4.63 4.61 1i87A13 HIS 63 HB2 0.05 -0.15 0.04 -0.04 3.26 3.16 1i87A13 HIS 63 HB3 0.03 0.04 -0.00 -0.04 3.20 3.22 1i87A13 HIS 63 HD2 0.04 0.24 0.10 -0.04 6.97 7.31 1i87A13 HIS 63 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 1i87A13 SER 64 H -0.41 0.12 0.09 -0.55 8.46 7.72 1i87A13 SER 64 HA -0.06 0.11 0.54 -0.75 4.49 4.33 1i87A13 SER 64 HB2 -0.04 -0.02 0.16 -0.04 3.95 4.00 1i87A13 SER 64 HB3 -0.02 0.11 -0.32 -0.04 3.93 3.66 1i87A13 THR 65 H -0.35 0.25 0.12 -0.55 8.28 7.76 1i87A13 THR 65 HA -0.09 0.10 0.49 -0.75 4.39 4.13 1i87A13 THR 65 HB -0.13 0.21 -0.16 -0.04 4.32 4.19 1i87A13 THR 65 HG23 -0.36 -0.02 -0.12 -0.04 1.22 0.68 1i87A13 ASP 66 H -0.05 0.07 0.13 -0.55 8.40 8.00 1i87A13 ASP 66 HA 0.00 -0.00 0.33 -0.75 4.63 4.20 1i87A13 ASP 66 HB2 0.05 -0.13 0.17 -0.04 2.71 2.76 1i87A13 ASP 66 HB3 0.01 -0.00 0.01 -0.04 2.70 2.68 1i87A13 ALA 67 H 0.06 0.02 0.12 -0.55 8.40 8.05 1i87A13 ALA 67 HA 0.02 0.06 0.38 -0.75 4.34 4.04 1i87A13 ALA 67 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 1i87A13 ARG 68 H 0.01 0.04 0.07 -0.55 8.46 8.04 1i87A13 ARG 68 HA 0.09 0.21 0.58 -0.75 4.34 4.47 1i87A13 ARG 68 HB2 -0.03 -0.12 0.22 -0.04 1.90 1.93 1i87A13 ARG 68 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 1i87A13 ARG 68 HG2 0.03 0.08 -0.02 -0.04 1.67 1.72 1i87A13 ARG 68 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1i87A13 ARG 68 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 1i87A13 ARG 68 HD3 0.01 0.03 0.00 -0.04 3.22 3.23 1i87A13 GLU 69 H -0.09 0.14 0.08 -0.55 8.60 8.18 1i87A13 GLU 69 HA -0.14 0.22 0.91 -0.75 4.29 4.52 1i87A13 GLU 69 HB2 -0.43 0.03 0.18 -0.04 2.09 1.83 1i87A13 GLU 69 HB3 -0.59 -0.07 0.06 -0.04 1.99 1.35 1i87A13 GLU 69 HG2 -0.13 -0.01 -0.43 -0.04 2.34 1.73 1i87A13 GLU 69 HG3 -0.37 0.06 -0.08 -0.04 2.34 1.91 1i87A13 LEU 70 H -0.07 0.31 -0.01 -0.55 8.37 8.06 1i87A13 LEU 70 HA -0.03 0.16 0.59 -0.75 4.35 4.31 1i87A13 LEU 70 HB2 0.04 0.03 0.13 -0.04 1.64 1.79 1i87A13 LEU 70 HB3 0.02 0.04 -0.02 -0.04 1.64 1.64 1i87A13 LEU 70 HG -0.08 -0.05 -0.08 -0.04 1.64 1.38 1i87A13 LEU 70 HD13 -0.44 0.00 -0.07 -0.04 0.93 0.38 1i87A13 LEU 70 HD23 0.13 0.03 -0.06 -0.04 0.89 0.95 1i87A13 SER 71 H -0.18 0.12 -0.58 -0.55 8.46 7.27 1i87A13 SER 71 HA -0.02 0.10 0.32 -0.75 4.49 4.14 1i87A13 SER 71 HB2 0.16 0.07 -0.06 -0.04 3.95 4.08 1i87A13 SER 71 HB3 -0.19 0.03 0.03 -0.04 3.93 3.76 1i87A13 LYS 72 H -0.01 0.13 -0.40 -0.55 8.42 7.58 1i87A13 LYS 72 HA 0.04 0.08 0.33 -0.75 4.32 4.01 1i87A13 LYS 72 HB2 0.01 0.05 0.02 -0.04 1.87 1.91 1i87A13 LYS 72 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1i87A13 LYS 72 HG2 -0.04 0.04 0.05 -0.04 1.46 1.48 1i87A13 LYS 72 HG3 0.01 0.05 -0.15 -0.04 1.46 1.33 1i87A13 LYS 72 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.61 1i87A13 LYS 72 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 1i87A13 LYS 72 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1i87A13 LYS 72 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.93 1i87A13 THR 73 H 0.08 0.24 -0.44 -0.55 8.28 7.61 1i87A13 THR 73 HA 0.02 0.15 0.66 -0.75 4.39 4.47 1i87A13 THR 73 HB 0.12 0.02 0.07 -0.04 4.32 4.49 1i87A13 THR 73 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.17 1i87A13 TYR 74 H 0.25 0.18 -0.20 -0.55 8.29 7.97 1i87A13 TYR 74 HA -0.03 0.16 0.62 -0.75 4.56 4.56 1i87A13 TYR 74 HB2 0.02 -0.01 0.12 -0.04 3.06 3.15 1i87A13 TYR 74 HB3 0.02 -0.05 0.15 -0.04 2.98 3.06 1i87A13 TYR 74 HD2 0.09 -0.12 -0.08 -0.04 7.15 7.00 1i87A13 TYR 74 HE2 0.12 -0.07 -0.13 -0.04 6.85 6.73 1i87A13 ILE 75 H -0.10 0.31 -0.69 -0.55 8.25 7.21 1i87A13 ILE 75 HA -0.36 0.01 0.93 -0.75 4.18 4.01 1i87A13 ILE 75 HB -0.24 0.08 -0.05 -0.04 1.89 1.64 1i87A13 ILE 75 HG12 -1.30 -0.05 -0.18 -0.04 1.49 -0.08 1i87A13 ILE 75 HG13 -0.26 0.02 -0.33 -0.04 1.21 0.59 1i87A13 ILE 75 HG23 -0.44 0.00 0.05 -0.04 0.93 0.50 1i87A13 ILE 75 HD13 -0.28 0.03 -0.01 -0.04 0.88 0.57 1i87A13 ILE 76 H -0.32 0.34 0.36 -0.55 8.25 8.08 1i87A13 ILE 76 HA -0.14 0.23 0.95 -0.75 4.18 4.47 1i87A13 ILE 76 HB -0.18 -0.01 0.05 -0.04 1.89 1.71 1i87A13 ILE 76 HG12 -0.60 0.18 0.10 -0.04 1.49 1.13 1i87A13 ILE 76 HG13 -0.30 -0.04 0.04 -0.04 1.21 0.87 1i87A13 ILE 76 HG23 -0.31 -0.01 -0.12 -0.04 0.93 0.44 1i87A13 ILE 76 HD13 -1.86 -0.02 -0.12 -0.04 0.88 -1.16 1i87A13 GLY 77 H -0.15 0.17 0.31 -0.55 8.43 8.21 1i87A13 GLY 77 HA2 -0.17 0.08 0.53 -0.51 4.01 3.93 1i87A13 GLY 77 HA3 -0.12 0.00 0.59 -0.51 4.01 3.97 1i87A13 GLU 78 H -0.33 0.54 0.36 -0.55 8.60 8.62 1i87A13 GLU 78 HA -0.19 -0.04 1.05 -0.75 4.29 4.36 1i87A13 GLU 78 HB2 -0.49 -0.05 -0.01 -0.04 2.09 1.50 1i87A13 GLU 78 HB3 -0.63 0.12 0.25 -0.04 1.99 1.68 1i87A13 GLU 78 HG2 -0.28 0.07 0.25 -0.04 2.34 2.33 1i87A13 GLU 78 HG3 -0.26 -0.13 -0.33 -0.04 2.34 1.59 1i87A13 LEU 79 H -0.35 0.32 0.08 -0.55 8.37 7.88 1i87A13 LEU 79 HA 0.20 0.27 0.79 -0.75 4.35 4.85 1i87A13 LEU 79 HB2 0.12 -0.02 -0.22 -0.04 1.64 1.48 1i87A13 LEU 79 HB3 0.20 0.01 -0.12 -0.04 1.64 1.69 1i87A13 LEU 79 HG 0.22 0.02 -0.03 -0.04 1.64 1.81 1i87A13 LEU 79 HD13 0.15 0.01 -0.17 -0.04 0.93 0.88 1i87A13 LEU 79 HD23 0.23 -0.04 -0.28 -0.04 0.89 0.75 1i87A13 HIS 80 H 0.31 0.35 0.15 -0.55 8.41 8.67 1i87A13 HIS 80 HA 0.22 0.18 0.56 -0.75 4.63 4.84 1i87A13 HIS 80 HB2 0.13 0.23 0.02 -0.04 3.26 3.60 1i87A13 HIS 80 HB3 0.08 -0.25 0.20 -0.04 3.20 3.18 1i87A13 HIS 80 HD2 0.02 0.10 -0.01 -0.04 6.97 7.04 1i87A13 HIS 80 HE1 -0.17 0.06 0.01 -0.04 7.75 7.61 1i87A13 PRO 81 HA 0.10 0.08 0.32 -0.51 4.44 4.43 1i87A13 PRO 81 HB2 0.06 0.05 -0.03 -0.04 2.28 2.32 1i87A13 PRO 81 HB3 -0.04 0.08 0.09 -0.04 2.02 2.10 1i87A13 PRO 81 HG2 0.06 0.06 0.09 -0.04 2.03 2.20 1i87A13 PRO 81 HG3 0.11 0.09 0.11 -0.04 2.03 2.30 1i87A13 PRO 81 HD2 -0.18 0.06 0.23 -0.04 3.68 3.74 1i87A13 PRO 81 HD3 0.45 0.41 0.38 -0.04 3.65 4.84 1i87A13 ASP 82 H 0.39 0.07 -0.55 -0.55 8.40 7.77 1i87A13 ASP 82 HA 0.02 0.16 0.25 -0.75 4.63 4.31 1i87A13 ASP 82 HB2 -0.19 0.00 0.05 -0.04 2.71 2.54 1i87A13 ASP 82 HB3 -0.21 -0.06 0.02 -0.04 2.70 2.41 1i87A13 ASP 83 H 0.06 0.24 -0.08 -0.55 8.40 8.07 1i87A13 ASP 83 HA 0.02 0.06 0.70 -0.75 4.63 4.65 1i87A13 ASP 83 HB2 0.08 -0.00 0.16 -0.04 2.71 2.91 1i87A13 ASP 83 HB3 0.05 0.07 0.10 -0.04 2.70 2.88 1i87A13 ARG 84 H 0.12 0.32 -0.13 -0.55 8.46 8.22 1i87A13 ARG 84 HA 0.09 0.05 0.33 -0.75 4.34 4.06 1i87A13 ARG 84 HB2 0.18 0.03 -0.13 -0.04 1.90 1.94 1i87A13 ARG 84 HB3 0.05 0.05 0.02 -0.04 1.80 1.89 1i87A13 ARG 84 HG2 0.15 -0.05 -0.06 -0.04 1.67 1.67 1i87A13 ARG 84 HG3 0.28 -0.03 -0.08 -0.04 1.67 1.80 1i87A13 ARG 84 HD2 0.06 0.02 -0.05 -0.04 3.22 3.20 1i87A13 ARG 84 HD3 0.09 0.11 -0.02 -0.04 3.22 3.36 1i87A13 SER 85 H 0.04 0.40 -0.23 -0.55 8.46 8.12 1i87A13 SER 85 HA 0.02 0.14 0.53 -0.75 4.49 4.42 1i87A13 SER 85 HB2 0.01 0.13 0.05 -0.04 3.95 4.10 1i87A13 SER 85 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 1i87A13 LYS 86 H 0.03 0.21 -0.87 -0.55 8.42 7.24 1i87A13 LYS 86 HA 0.01 -0.08 0.34 -0.75 4.32 3.85 1i87A13 LYS 86 HB2 0.02 0.04 -0.25 -0.04 1.87 1.64 1i87A13 LYS 86 HB3 0.01 0.16 0.16 -0.04 1.79 2.08 1i87A13 LYS 86 HG2 0.01 -0.02 0.11 -0.04 1.46 1.52 1i87A13 LYS 86 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 1i87A13 LYS 86 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1i87A13 LYS 86 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1i87A13 LYS 86 HE2 0.02 -0.05 0.03 -0.04 2.99 2.96 1i87A13 LYS 86 HE3 0.02 0.06 0.00 -0.04 2.99 3.03 1i87A13 ILE 87 H 0.01 0.39 0.02 -0.55 8.25 8.11 1i87A13 ILE 87 HA -0.00 0.16 0.62 -0.75 4.18 4.20 1i87A13 ILE 87 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 1i87A13 ILE 87 HG12 0.00 -0.02 -0.12 -0.04 1.49 1.31 1i87A13 ILE 87 HG13 0.01 0.00 -0.17 -0.04 1.21 1.01 1i87A13 ILE 87 HG23 0.00 0.11 -0.24 -0.04 0.93 0.76 1i87A13 ILE 87 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.67 1i87A13 ALA 88 H -0.01 0.03 -0.02 -0.55 8.40 7.85 1i87A13 ALA 88 HA -0.03 0.06 0.41 -0.75 4.34 4.02 1i87A13 ALA 88 HB3 -0.03 -0.03 0.02 -0.04 1.41 1.33 1i87A13 LYS 89 H -0.01 0.02 -0.01 -0.55 8.42 7.86 1i87A13 LYS 89 HA -0.01 0.02 0.24 -0.75 4.32 3.82 1i87A13 LYS 89 HB2 -0.01 0.15 -0.74 -0.04 1.87 1.22 1i87A13 LYS 89 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 1i87A13 LYS 89 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1i87A13 LYS 89 HG3 -0.00 -0.01 -0.18 -0.04 1.46 1.22 1i87A13 LYS 89 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 1i87A13 LYS 89 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.60 1i87A13 LYS 89 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 1i87A13 LYS 89 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1i87A13 PRO 90 HA -0.02 0.00 0.28 -0.51 4.44 4.20 1i87A13 PRO 90 HB2 -0.01 0.05 0.19 -0.04 2.28 2.47 1i87A13 PRO 90 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1i87A13 PRO 90 HG2 -0.02 0.04 0.05 -0.04 2.03 2.07 1i87A13 PRO 90 HG3 -0.03 0.00 0.00 -0.04 2.03 1.96 1i87A13 PRO 90 HD2 -0.01 0.13 0.09 -0.04 3.68 3.84 1i87A13 PRO 90 HD3 -0.02 -0.07 -0.01 -0.04 3.65 3.51 1i87A13 SER 91 H -0.01 0.20 0.32 -0.55 8.46 8.42 1i87A13 SER 91 HA -0.01 0.12 0.68 -0.75 4.49 4.53 1i87A13 SER 91 HB2 -0.01 -0.01 -0.37 -0.04 3.95 3.52 1i87A13 SER 91 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 1i87A13 GLU 92 H -0.01 0.00 0.05 -0.55 8.60 8.10 1i87A13 GLU 92 HA -0.01 -0.07 0.41 -0.75 4.29 3.87 1i87A13 GLU 92 HB2 -0.00 -0.04 -0.14 -0.04 2.09 1.86 1i87A13 GLU 92 HB3 -0.00 0.24 0.12 -0.04 1.99 2.30 1i87A13 GLU 92 HG2 -0.00 0.00 -0.07 -0.04 2.34 2.23 1i87A13 GLU 92 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1i87A13 THR 93 H -0.01 0.05 0.09 -0.55 8.28 7.87 1i87A13 THR 93 HA -0.00 0.19 0.64 -0.75 4.39 4.46 1i87A13 THR 93 HB -0.01 -0.00 -0.01 -0.04 4.32 4.26 1i87A13 THR 93 HG23 -0.00 -0.01 0.11 -0.04 1.22 1.28 1i87A13 LEU 94 H -0.00 0.09 0.01 -0.55 8.37 7.91 1i87A13 LEU 94 HA -0.00 0.22 0.46 -0.75 4.35 4.27 1i87A13 LEU 94 HB2 -0.00 -0.03 -0.38 -0.04 1.64 1.18 1i87A13 LEU 94 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.61 1i87A13 LEU 94 HG -0.00 -0.02 0.00 -0.04 1.64 1.58 1i87A13 LEU 94 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 1i87A13 LEU 94 HD23 -0.00 0.05 0.09 -0.04 0.89 0.99