============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 23 1.000 -21.298 0.579 11.250 -99.200 -91.000 HIS 32 0.900 -7.851 6.759 2.611 -99.200 -91.000 TYR 48 0.840 -18.770 20.090 16.850 -99.200 -91.000 HIS 68 0.900 -22.208 24.996 16.288 -99.200 -91.000 HIS 99 0.900 -4.798 20.147 20.956 -99.200 -91.000 PHE 106 1.000 -18.256 26.712 24.509 -99.200 -91.000 TRP 108 1.040 -18.444 29.781 34.126 -99.200 -91.000 TRP6 108 1.020 -20.481 28.761 33.484 -99.200 -91.000 PHE 117 1.000 -16.601 34.586 26.490 -99.200 -91.000 HIS 120 0.900 -8.743 28.227 20.555 -99.200 -91.000 TYR 128 0.840 -14.765 18.342 11.847 -99.200 -91.000 TYR 143 0.840 -15.292 26.743 16.456 -99.200 -91.000 TYR 153 0.840 -24.137 44.882 20.279 -99.200 -91.000 TYR 169 0.840 -24.928 34.813 10.229 -99.200 -91.000 TYR 177 0.840 -24.402 28.495 24.749 -99.200 -91.000 PHE 181 1.000 -16.605 27.677 12.133 -99.200 -91.000 PHE 196 1.000 -18.185 36.336 19.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i87A1 PRO 2 HA -0.02 -0.04 0.21 -0.51 4.44 4.09 3i87A1 PRO 2 HB2 0.06 0.09 -0.07 -0.04 2.28 2.32 3i87A1 PRO 2 HB3 0.03 -0.10 0.09 -0.04 2.02 1.99 3i87A1 PRO 2 HG2 0.03 -0.01 0.01 -0.04 2.03 2.02 3i87A1 PRO 2 HG3 0.00 -0.02 0.05 -0.04 2.03 2.02 3i87A1 PRO 2 HD2 0.03 -0.02 0.03 -0.04 3.68 3.68 3i87A1 PRO 2 HD3 -0.02 0.02 0.05 -0.04 3.65 3.65 3i87A1 ALA 3 H 0.07 0.00 -0.09 -0.55 8.40 7.83 3i87A1 ALA 3 HA 0.24 0.07 0.10 -0.75 4.34 4.00 3i87A1 ALA 3 HB3 0.11 -0.02 -0.10 -0.04 1.41 1.37 3i87A1 LEU 4 H 0.30 0.75 0.24 -0.55 8.37 9.11 3i87A1 LEU 4 HA 0.20 0.02 0.33 -0.75 4.35 4.15 3i87A1 LEU 4 HB2 0.12 0.19 0.00 -0.04 1.64 1.92 3i87A1 LEU 4 HB3 0.13 -0.04 0.13 -0.04 1.64 1.82 3i87A1 LEU 4 HG 0.19 -0.06 -0.24 -0.04 1.64 1.49 3i87A1 LEU 4 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 3i87A1 LEU 4 HD23 0.32 0.00 -0.00 -0.04 0.89 1.17 3i87A1 ASP 5 H 0.23 0.36 -0.46 -0.55 8.40 7.98 3i87A1 ASP 5 HA 0.10 0.04 0.62 -0.75 4.63 4.64 3i87A1 ASP 5 HB2 0.37 0.14 0.09 -0.04 2.71 3.27 3i87A1 ASP 5 HB3 0.20 0.02 0.01 -0.04 2.70 2.90 3i87A1 LEU 6 H 0.04 0.07 0.17 -0.55 8.37 8.10 3i87A1 LEU 6 HA -0.11 0.17 0.50 -0.75 4.35 4.15 3i87A1 LEU 6 HB2 -0.01 -0.06 0.05 -0.04 1.64 1.57 3i87A1 LEU 6 HB3 -0.06 0.11 -0.02 -0.04 1.64 1.63 3i87A1 LEU 6 HG -0.00 -0.05 0.09 -0.04 1.64 1.64 3i87A1 LEU 6 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.86 3i87A1 LEU 6 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.73 3i87A1 ILE 7 H -0.23 0.66 0.25 -0.55 8.25 8.38 3i87A1 ILE 7 HA -0.11 0.13 0.80 -0.75 4.18 4.25 3i87A1 ILE 7 HB -0.29 -0.13 0.05 -0.04 1.89 1.48 3i87A1 ILE 7 HG12 -0.96 0.07 -0.10 -0.04 1.49 0.46 3i87A1 ILE 7 HG13 -0.97 0.02 -0.25 -0.04 1.21 -0.03 3i87A1 ILE 7 HG23 -0.21 0.01 -0.15 -0.04 0.93 0.54 3i87A1 ILE 7 HD13 -1.30 -0.01 -0.16 -0.04 0.88 -0.64 3i87A1 ARG 8 H -0.03 0.19 0.06 -0.55 8.46 8.13 3i87A1 ARG 8 HA -0.05 0.25 0.87 -0.75 4.34 4.65 3i87A1 ARG 8 HB2 -0.01 -0.04 -0.01 -0.04 1.90 1.80 3i87A1 ARG 8 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.81 3i87A1 ARG 8 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 3i87A1 ARG 8 HG3 -0.03 0.13 0.06 -0.04 1.67 1.79 3i87A1 ARG 8 HD2 -0.03 -0.09 -0.17 -0.04 3.22 2.89 3i87A1 ARG 8 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3i87A1 PRO 9 HA -0.06 0.08 0.49 -0.51 4.44 4.44 3i87A1 PRO 9 HB2 -0.06 -0.07 0.01 -0.04 2.28 2.12 3i87A1 PRO 9 HB3 -0.08 -0.10 0.01 -0.04 2.02 1.81 3i87A1 PRO 9 HG2 -0.05 0.16 -0.04 -0.04 2.03 2.06 3i87A1 PRO 9 HG3 -0.05 -0.08 0.05 -0.04 2.03 1.90 3i87A1 PRO 9 HD2 -0.05 0.27 0.24 -0.04 3.68 4.11 3i87A1 PRO 9 HD3 -0.06 0.19 0.24 -0.04 3.65 3.98 3i87A1 SER 10 H -0.04 0.04 0.17 -0.55 8.46 8.08 3i87A1 SER 10 HA -0.02 0.23 0.80 -0.75 4.49 4.75 3i87A1 SER 10 HB2 -0.01 0.09 0.01 -0.04 3.95 4.00 3i87A1 SER 10 HB3 -0.02 0.10 -0.12 -0.04 3.93 3.85 3i87A1 VAL 11 H -0.02 0.21 0.12 -0.55 8.24 8.00 3i87A1 VAL 11 HA -0.02 0.09 0.87 -0.75 4.13 4.32 3i87A1 VAL 11 HB -0.01 0.01 0.11 -0.04 2.12 2.19 3i87A1 VAL 11 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 3i87A1 VAL 11 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.88 3i87A1 THR 12 H -0.01 0.57 0.37 -0.55 8.28 8.66 3i87A1 THR 12 HA -0.01 0.17 0.65 -0.75 4.39 4.45 3i87A1 THR 12 HB -0.01 0.01 -0.05 -0.04 4.32 4.23 3i87A1 THR 12 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 3i87A1 ALA 13 H -0.01 0.33 0.26 -0.55 8.40 8.44 3i87A1 ALA 13 HA -0.00 0.14 0.49 -0.75 4.34 4.22 3i87A1 ALA 13 HB3 0.00 0.02 -0.07 -0.04 1.41 1.33 3i87A1 MET 14 H 0.00 0.27 0.15 -0.55 8.47 8.35 3i87A1 MET 14 HA 0.00 0.29 0.88 -0.75 4.52 4.93 3i87A1 MET 14 HB2 -0.00 -0.01 -0.24 -0.04 2.15 1.86 3i87A1 MET 14 HB3 -0.00 -0.03 0.01 -0.04 2.03 1.97 3i87A1 MET 14 HG2 -0.00 -0.03 -0.11 -0.04 2.63 2.44 3i87A1 MET 14 HG3 -0.00 0.11 0.15 -0.04 2.56 2.77 3i87A1 MET 14 HE3 -0.00 -0.01 -0.09 -0.04 2.10 1.96 3i87A1 ARG 15 H 0.00 0.67 0.38 -0.55 8.46 8.96 3i87A1 ARG 15 HA 0.00 0.12 0.65 -0.75 4.34 4.36 3i87A1 ARG 15 HB2 0.01 -0.04 -0.05 -0.04 1.90 1.79 3i87A1 ARG 15 HB3 0.01 0.03 -0.03 -0.04 1.80 1.77 3i87A1 ARG 15 HG2 0.01 0.02 -0.30 -0.04 1.67 1.35 3i87A1 ARG 15 HG3 0.01 -0.02 -0.06 -0.04 1.67 1.56 3i87A1 ARG 15 HD2 0.01 -0.03 0.12 -0.04 3.22 3.27 3i87A1 ARG 15 HD3 0.00 0.12 0.27 -0.04 3.22 3.58 3i87A1 VAL 16 H 0.00 0.23 0.19 -0.55 8.24 8.11 3i87A1 VAL 16 HA 0.00 0.25 1.09 -0.75 4.13 4.72 3i87A1 VAL 16 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 3i87A1 VAL 16 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 3i87A1 VAL 16 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.77 3i87A1 ILE 17 H 0.00 0.84 0.28 -0.55 8.25 8.83 3i87A1 ILE 17 HA 0.02 0.12 0.87 -0.75 4.18 4.43 3i87A1 ILE 17 HB 0.02 0.02 0.17 -0.04 1.89 2.05 3i87A1 ILE 17 HG12 0.04 0.03 -0.07 -0.04 1.49 1.45 3i87A1 ILE 17 HG13 0.03 -0.00 -0.18 -0.04 1.21 1.01 3i87A1 ILE 17 HG23 0.04 -0.02 -0.25 -0.04 0.93 0.65 3i87A1 ILE 17 HD13 0.10 0.00 -0.07 -0.04 0.88 0.87 3i87A1 ALA 18 H 0.01 0.21 0.06 -0.55 8.40 8.13 3i87A1 ALA 18 HA 0.00 0.00 0.32 -0.75 4.34 3.91 3i87A1 ALA 18 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3i87A1 SER 19 H 0.01 0.06 -0.26 -0.55 8.46 7.73 3i87A1 SER 19 HA 0.00 0.33 0.73 -0.75 4.49 4.80 3i87A1 SER 19 HB2 0.01 -0.00 -0.23 -0.04 3.95 3.68 3i87A1 SER 19 HB3 0.01 -0.08 0.05 -0.04 3.93 3.87 3i87A1 VAL 20 H -0.00 0.58 0.14 -0.55 8.24 8.41 3i87A1 VAL 20 HA 0.06 -0.06 0.40 -0.75 4.13 3.78 3i87A1 VAL 20 HB -0.02 0.09 0.01 -0.04 2.12 2.16 3i87A1 VAL 20 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 3i87A1 VAL 20 HG23 -0.04 0.06 -0.14 -0.04 0.95 0.79 3i87A1 ASN 21 H 0.12 0.09 0.18 -0.55 8.53 8.36 3i87A1 ASN 21 HA 0.05 0.09 0.52 -0.75 4.76 4.67 3i87A1 ASN 21 HB2 0.05 0.11 0.16 -0.04 2.88 3.16 3i87A1 ASN 21 HB3 0.14 -0.02 0.15 -0.04 2.79 3.01 3i87A1 ASN 21 HD21 0.02 0.02 0.06 -0.04 7.03 7.09 3i87A1 ASN 21 HD22 0.02 0.10 0.09 -0.04 7.74 7.91 3i87A1 ALA 22 H 0.03 0.15 0.19 -0.55 8.40 8.23 3i87A1 ALA 22 HA 0.02 0.19 0.30 -0.75 4.34 4.10 3i87A1 ALA 22 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 3i87A1 ASP 23 H 0.05 0.08 -0.05 -0.55 8.40 7.93 3i87A1 ASP 23 HA 0.04 0.12 0.47 -0.75 4.63 4.51 3i87A1 ASP 23 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 3i87A1 ASP 23 HB3 0.04 -0.03 0.03 -0.04 2.70 2.70 3i87A1 PHE 24 H 0.19 0.04 -0.35 -0.55 8.34 7.67 3i87A1 PHE 24 HA -0.01 0.08 0.44 -0.75 4.62 4.38 3i87A1 PHE 24 HB2 -0.01 -0.08 0.06 -0.04 3.15 3.07 3i87A1 PHE 24 HB3 -0.01 0.11 0.01 -0.04 3.06 3.14 3i87A1 PHE 24 HD2 -0.01 -0.04 0.01 -0.04 7.28 7.21 3i87A1 PHE 24 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.29 3i87A1 PHE 24 HZ -0.01 0.02 -0.06 -0.04 7.32 7.24 3i87A1 ALA 25 H 0.07 0.56 -0.18 -0.55 8.40 8.30 3i87A1 ALA 25 HA -0.13 0.02 0.34 -0.75 4.34 3.81 3i87A1 ALA 25 HB3 -0.02 0.06 0.00 -0.04 1.41 1.41 3i87A1 ARG 26 H 0.02 0.40 -0.21 -0.55 8.46 8.12 3i87A1 ARG 26 HA -0.01 0.08 0.48 -0.75 4.34 4.14 3i87A1 ARG 26 HB2 0.03 0.08 0.14 -0.04 1.90 2.11 3i87A1 ARG 26 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 3i87A1 ARG 26 HG2 0.00 -0.00 0.02 -0.04 1.67 1.65 3i87A1 ARG 26 HG3 0.01 0.20 0.08 -0.04 1.67 1.93 3i87A1 ARG 26 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 3i87A1 ARG 26 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3i87A1 GLU 27 H 0.05 0.37 -0.15 -0.55 8.60 8.32 3i87A1 GLU 27 HA 0.03 0.05 0.47 -0.75 4.29 4.08 3i87A1 GLU 27 HB2 0.18 0.05 0.15 -0.04 2.09 2.43 3i87A1 GLU 27 HB3 0.10 -0.03 0.03 -0.04 1.99 2.05 3i87A1 GLU 27 HG2 0.07 0.09 0.08 -0.04 2.34 2.55 3i87A1 GLU 27 HG3 0.11 -0.08 -0.00 -0.04 2.34 2.32 3i87A1 LEU 28 H -0.10 0.48 -0.22 -0.55 8.37 7.99 3i87A1 LEU 28 HA -0.10 0.08 0.62 -0.75 4.35 4.19 3i87A1 LEU 28 HB2 -0.26 0.05 0.04 -0.04 1.64 1.43 3i87A1 LEU 28 HB3 -0.20 -0.05 0.03 -0.04 1.64 1.37 3i87A1 LEU 28 HG -0.57 0.01 -0.05 -0.04 1.64 0.99 3i87A1 LEU 28 HD13 -0.95 -0.03 -0.14 -0.04 0.93 -0.24 3i87A1 LEU 28 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.60 3i87A1 LYS 29 H -0.05 0.20 -0.64 -0.55 8.42 7.38 3i87A1 LYS 29 HA -0.03 0.04 0.29 -0.75 4.32 3.86 3i87A1 LYS 29 HB2 -0.03 0.10 -0.09 -0.04 1.87 1.81 3i87A1 LYS 29 HB3 -0.02 -0.09 0.13 -0.04 1.79 1.77 3i87A1 LYS 29 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.42 3i87A1 LYS 29 HG3 -0.02 0.11 -0.27 -0.04 1.46 1.24 3i87A1 LYS 29 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 3i87A1 LYS 29 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.56 3i87A1 LYS 29 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.90 3i87A1 LYS 29 HE3 -0.00 0.06 -0.00 -0.04 2.99 3.00 3i87A1 LEU 30 H -0.07 0.42 -0.06 -0.55 8.37 8.11 3i87A1 LEU 30 HA -0.09 0.09 0.45 -0.75 4.35 4.05 3i87A1 LEU 30 HB2 -0.09 -0.05 0.03 -0.04 1.64 1.50 3i87A1 LEU 30 HB3 -0.12 0.09 -0.00 -0.04 1.64 1.57 3i87A1 LEU 30 HG -0.14 -0.01 -0.07 -0.04 1.64 1.38 3i87A1 LEU 30 HD13 -0.13 -0.03 -0.12 -0.04 0.93 0.60 3i87A1 LEU 30 HD23 -0.12 0.01 -0.14 -0.04 0.89 0.60 3i87A1 PRO 31 HA -0.01 0.14 0.52 -0.51 4.44 4.58 3i87A1 PRO 31 HB2 -0.18 -0.17 -0.04 -0.04 2.28 1.84 3i87A1 PRO 31 HB3 0.08 0.04 0.11 -0.04 2.02 2.21 3i87A1 PRO 31 HG2 -0.08 -0.01 0.03 -0.04 2.03 1.93 3i87A1 PRO 31 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 3i87A1 PRO 31 HD2 -0.16 0.02 0.17 -0.04 3.68 3.67 3i87A1 PRO 31 HD3 -0.07 0.29 0.25 -0.04 3.65 4.09 3i87A1 PRO 32 HA -0.01 0.15 0.26 -0.51 4.44 4.32 3i87A1 PRO 32 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 3i87A1 PRO 32 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 3i87A1 PRO 32 HG2 0.09 -0.01 0.06 -0.04 2.03 2.13 3i87A1 PRO 32 HG3 0.04 0.05 0.07 -0.04 2.03 2.14 3i87A1 PRO 32 HD2 0.08 0.07 0.19 -0.04 3.68 3.98 3i87A1 PRO 32 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 3i87A1 HIS 33 H 0.15 0.06 -0.30 -0.55 8.41 7.77 3i87A1 HIS 33 HA -0.01 0.12 0.50 -0.75 4.63 4.48 3i87A1 HIS 33 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.27 3i87A1 HIS 33 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.16 3i87A1 HIS 33 HD2 -0.01 -0.04 -0.19 -0.04 6.97 6.69 3i87A1 HIS 33 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.67 3i87A1 ILE 34 H -0.36 0.39 -0.46 -0.55 8.25 7.27 3i87A1 ILE 34 HA -0.19 0.01 0.47 -0.75 4.18 3.71 3i87A1 ILE 34 HB -0.22 0.15 0.08 -0.04 1.89 1.86 3i87A1 ILE 34 HG12 -0.85 -0.10 -0.14 -0.04 1.49 0.36 3i87A1 ILE 34 HG13 -0.25 0.02 -0.07 -0.04 1.21 0.87 3i87A1 ILE 34 HG23 -0.12 -0.04 -0.15 -0.04 0.93 0.58 3i87A1 ILE 34 HD13 -0.17 -0.04 -0.41 -0.04 0.88 0.22 3i87A1 ARG 35 H -0.05 0.31 0.24 -0.55 8.46 8.40 3i87A1 ARG 35 HA -0.04 0.13 0.69 -0.75 4.34 4.37 3i87A1 ARG 35 HB2 -0.01 0.06 0.07 -0.04 1.90 1.97 3i87A1 ARG 35 HB3 -0.01 -0.09 0.08 -0.04 1.80 1.74 3i87A1 ARG 35 HG2 -0.01 0.09 -0.15 -0.04 1.67 1.56 3i87A1 ARG 35 HG3 0.00 0.03 0.11 -0.04 1.67 1.77 3i87A1 ARG 35 HD2 -0.00 -0.10 0.02 -0.04 3.22 3.09 3i87A1 ARG 35 HD3 -0.02 0.09 -0.16 -0.04 3.22 3.09 3i87A1 SER 36 H -0.04 0.50 0.24 -0.55 8.46 8.61 3i87A1 SER 36 HA -0.02 0.22 0.78 -0.75 4.49 4.71 3i87A1 SER 36 HB2 -0.02 -0.08 -0.27 -0.04 3.95 3.54 3i87A1 SER 36 HB3 -0.01 -0.03 -0.07 -0.04 3.93 3.78 3i87A1 LEU 37 H -0.02 0.51 0.20 -0.55 8.37 8.53 3i87A1 LEU 37 HA -0.04 0.33 0.97 -0.75 4.35 4.85 3i87A1 LEU 37 HB2 -0.05 -0.01 -0.26 -0.04 1.64 1.29 3i87A1 LEU 37 HB3 -0.02 -0.12 0.02 -0.04 1.64 1.48 3i87A1 LEU 37 HG -0.05 0.02 -0.17 -0.04 1.64 1.40 3i87A1 LEU 37 HD13 -0.10 0.04 -0.18 -0.04 0.93 0.65 3i87A1 LEU 37 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.59 3i87A1 GLY 38 H -0.03 0.93 0.38 -0.55 8.43 9.15 3i87A1 GLY 38 HA2 -0.01 0.13 1.04 -0.51 4.01 4.65 3i87A1 GLY 38 HA3 -0.02 0.00 0.37 -0.51 4.01 3.85 3i87A1 LEU 39 H -0.00 0.79 0.40 -0.55 8.37 9.01 3i87A1 LEU 39 HA -0.01 0.29 1.07 -0.75 4.35 4.95 3i87A1 LEU 39 HB2 0.01 -0.10 0.13 -0.04 1.64 1.64 3i87A1 LEU 39 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 3i87A1 LEU 39 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 3i87A1 LEU 39 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.80 3i87A1 LEU 39 HD23 0.00 0.04 -0.21 -0.04 0.89 0.68 3i87A1 ILE 40 H -0.01 0.59 0.34 -0.55 8.25 8.63 3i87A1 ILE 40 HA -0.00 0.25 0.96 -0.75 4.18 4.63 3i87A1 ILE 40 HB -0.01 -0.02 -0.07 -0.04 1.89 1.76 3i87A1 ILE 40 HG12 -0.01 -0.02 -0.18 -0.04 1.49 1.24 3i87A1 ILE 40 HG13 -0.00 0.12 0.17 -0.04 1.21 1.45 3i87A1 ILE 40 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.87 3i87A1 ILE 40 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.75 3i87A1 SER 41 H -0.00 0.63 0.38 -0.55 8.46 8.92 3i87A1 SER 41 HA -0.00 0.49 1.08 -0.75 4.49 5.30 3i87A1 SER 41 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.88 3i87A1 SER 41 HB3 0.00 -0.01 -0.12 -0.04 3.93 3.77 3i87A1 ALA 42 H -0.02 0.54 0.39 -0.55 8.40 8.77 3i87A1 ALA 42 HA -0.02 0.10 0.95 -0.75 4.34 4.62 3i87A1 ALA 42 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 3i87A1 ASP 43 H -0.05 0.35 0.27 -0.55 8.40 8.43 3i87A1 ASP 43 HA -0.05 0.27 0.83 -0.75 4.63 4.93 3i87A1 ASP 43 HB2 -0.05 -0.08 0.26 -0.04 2.71 2.81 3i87A1 ASP 43 HB3 -0.03 0.06 0.04 -0.04 2.70 2.73 3i87A1 SER 44 H -0.09 0.18 -0.16 -0.55 8.46 7.85 3i87A1 SER 44 HA -0.18 0.27 0.54 -0.75 4.49 4.37 3i87A1 SER 44 HB2 -0.13 0.04 -0.09 -0.04 3.95 3.73 3i87A1 SER 44 HB3 -0.09 -0.00 -0.03 -0.04 3.93 3.77 3i87A1 ASP 45 H -0.19 0.52 0.07 -0.55 8.40 8.25 3i87A1 ASP 45 HA -0.38 0.15 0.45 -0.75 4.63 4.10 3i87A1 ASP 45 HB2 -0.08 -0.13 0.18 -0.04 2.71 2.64 3i87A1 ASP 45 HB3 -0.23 0.26 -0.03 -0.04 2.70 2.66 3i87A1 ASP 46 H 0.04 0.18 0.10 -0.55 8.40 8.18 3i87A1 ASP 46 HA -0.07 0.14 0.17 -0.75 4.63 4.11 3i87A1 ASP 46 HB2 0.14 -0.01 -0.02 -0.04 2.71 2.77 3i87A1 ASP 46 HB3 -0.07 0.06 -0.07 -0.04 2.70 2.58 3i87A1 VAL 47 H 0.00 0.07 -0.24 -0.55 8.24 7.52 3i87A1 VAL 47 HA -0.19 0.09 0.40 -0.75 4.13 3.68 3i87A1 VAL 47 HB -0.05 -0.10 -0.06 -0.04 2.12 1.87 3i87A1 VAL 47 HG13 -0.07 0.06 -0.12 -0.04 0.97 0.80 3i87A1 VAL 47 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.74 3i87A1 THR 48 H -0.15 0.17 -0.46 -0.55 8.28 7.30 3i87A1 THR 48 HA -0.03 0.06 0.41 -0.75 4.39 4.07 3i87A1 THR 48 HB -0.19 0.25 0.08 -0.04 4.32 4.42 3i87A1 THR 48 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 3i87A1 TYR 49 H -0.14 0.35 -0.21 -0.55 8.29 7.74 3i87A1 TYR 49 HA 0.23 0.04 0.30 -0.75 4.56 4.38 3i87A1 TYR 49 HB2 0.19 0.07 0.03 -0.04 3.06 3.31 3i87A1 TYR 49 HB3 0.29 -0.02 -0.06 -0.04 2.98 3.15 3i87A1 TYR 49 HD2 0.26 -0.06 -0.12 -0.04 7.15 7.20 3i87A1 TYR 49 HE2 -0.03 0.08 -0.06 -0.04 6.85 6.79 3i87A1 ILE 50 H 0.02 0.53 -0.22 -0.55 8.25 8.02 3i87A1 ILE 50 HA 0.05 -0.01 0.47 -0.75 4.18 3.94 3i87A1 ILE 50 HB -0.18 0.13 0.11 -0.04 1.89 1.90 3i87A1 ILE 50 HG12 -0.23 -0.05 -0.04 -0.04 1.49 1.14 3i87A1 ILE 50 HG13 -0.42 0.10 0.01 -0.04 1.21 0.86 3i87A1 ILE 50 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.62 3i87A1 ILE 50 HD13 -0.68 -0.02 -0.13 -0.04 0.88 0.01 3i87A1 ALA 51 H -0.01 0.53 -0.24 -0.55 8.40 8.13 3i87A1 ALA 51 HA -0.07 0.01 0.40 -0.75 4.34 3.93 3i87A1 ALA 51 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 3i87A1 ALA 52 H 0.08 0.53 -0.30 -0.55 8.40 8.16 3i87A1 ALA 52 HA -0.02 0.02 0.38 -0.75 4.34 3.96 3i87A1 ALA 52 HB3 -0.05 0.05 0.02 -0.04 1.41 1.39 3i87A1 ASP 53 H 0.18 0.51 -0.16 -0.55 8.40 8.39 3i87A1 ASP 53 HA 0.15 -0.09 0.48 -0.75 4.63 4.42 3i87A1 ASP 53 HB2 0.22 0.09 0.14 -0.04 2.71 3.12 3i87A1 ASP 53 HB3 0.07 0.23 0.15 -0.04 2.70 3.11 3i87A1 GLU 54 H -0.05 0.55 -0.20 -0.55 8.60 8.35 3i87A1 GLU 54 HA -0.10 0.01 0.48 -0.75 4.29 3.93 3i87A1 GLU 54 HB2 -0.29 0.11 0.13 -0.04 2.09 2.00 3i87A1 GLU 54 HB3 -0.37 0.14 0.02 -0.04 1.99 1.74 3i87A1 GLU 54 HG2 -1.48 0.03 -0.01 -0.04 2.34 0.83 3i87A1 GLU 54 HG3 -0.29 -0.03 0.02 -0.04 2.34 1.99 3i87A1 ALA 55 H -0.05 0.45 -0.30 -0.55 8.40 7.96 3i87A1 ALA 55 HA -0.02 0.00 0.44 -0.75 4.34 4.01 3i87A1 ALA 55 HB3 -0.02 0.04 0.07 -0.04 1.41 1.45 3i87A1 THR 56 H -0.01 0.30 -0.34 -0.55 8.28 7.67 3i87A1 THR 56 HA -0.00 0.15 0.43 -0.75 4.39 4.22 3i87A1 THR 56 HB 0.02 0.07 0.23 -0.04 4.32 4.59 3i87A1 THR 56 HG23 0.01 0.03 0.06 -0.04 1.22 1.28 3i87A1 LYS 57 H -0.01 0.26 -0.25 -0.55 8.42 7.87 3i87A1 LYS 57 HA -0.00 0.10 0.76 -0.75 4.32 4.43 3i87A1 LYS 57 HB2 -0.02 0.13 0.12 -0.04 1.87 2.06 3i87A1 LYS 57 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.76 3i87A1 LYS 57 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 3i87A1 LYS 57 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 3i87A1 LYS 57 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 3i87A1 LYS 57 HD3 -0.01 0.04 -0.31 -0.04 1.68 1.35 3i87A1 LYS 57 HE2 -0.03 -0.11 -0.02 -0.04 2.99 2.79 3i87A1 LYS 57 HE3 -0.04 0.07 0.07 -0.04 2.99 3.05 3i87A1 GLN 58 H -0.01 0.23 -0.12 -0.55 8.47 8.03 3i87A1 GLN 58 HA 0.01 0.08 0.48 -0.75 4.36 4.18 3i87A1 GLN 58 HB2 0.01 0.02 0.06 -0.04 2.15 2.20 3i87A1 GLN 58 HB3 0.02 -0.06 0.06 -0.04 2.02 2.01 3i87A1 GLN 58 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.28 3i87A1 GLN 58 HG3 -0.01 0.34 0.07 -0.04 2.39 2.74 3i87A1 GLN 58 HE21 0.11 -0.01 -0.02 -0.04 6.97 7.00 3i87A1 GLN 58 HE22 0.05 -0.00 -0.00 -0.04 7.69 7.69 3i87A1 ALA 59 H 0.00 0.46 -0.08 -0.55 8.40 8.23 3i87A1 ALA 59 HA 0.00 0.10 0.68 -0.75 4.34 4.38 3i87A1 ALA 59 HB3 0.00 -0.00 -0.15 -0.04 1.41 1.22 3i87A1 MET 60 H 0.01 0.07 0.06 -0.55 8.47 8.06 3i87A1 MET 60 HA 0.01 0.22 0.71 -0.75 4.52 4.71 3i87A1 MET 60 HB2 0.02 -0.13 0.25 -0.04 2.15 2.25 3i87A1 MET 60 HB3 0.03 0.03 0.18 -0.04 2.03 2.22 3i87A1 MET 60 HG2 0.01 0.09 0.01 -0.04 2.63 2.70 3i87A1 MET 60 HG3 0.01 -0.02 0.02 -0.04 2.56 2.53 3i87A1 MET 60 HE3 0.01 0.01 0.04 -0.04 2.10 2.11 3i87A1 VAL 61 H 0.01 0.61 -0.11 -0.55 8.24 8.19 3i87A1 VAL 61 HA 0.00 0.31 0.80 -0.75 4.13 4.49 3i87A1 VAL 61 HB -0.03 -0.02 -0.09 -0.04 2.12 1.94 3i87A1 VAL 61 HG13 -0.01 -0.05 -0.47 -0.04 0.97 0.40 3i87A1 VAL 61 HG23 -0.02 -0.02 -0.32 -0.04 0.95 0.56 3i87A1 GLU 62 H -0.02 0.57 0.32 -0.55 8.60 8.92 3i87A1 GLU 62 HA -0.02 0.08 0.60 -0.75 4.29 4.20 3i87A1 GLU 62 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 3i87A1 GLU 62 HB3 0.03 0.05 -0.06 -0.04 1.99 1.97 3i87A1 GLU 62 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 3i87A1 GLU 62 HG3 -0.02 0.06 -0.29 -0.04 2.34 2.05 3i87A1 VAL 63 H -0.08 0.12 0.10 -0.55 8.24 7.83 3i87A1 VAL 63 HA -0.15 0.17 0.70 -0.75 4.13 4.09 3i87A1 VAL 63 HB -0.32 0.00 0.15 -0.04 2.12 1.91 3i87A1 VAL 63 HG13 -0.41 0.02 -0.07 -0.04 0.97 0.47 3i87A1 VAL 63 HG23 -0.61 -0.02 -0.08 -0.04 0.95 0.20 3i87A1 VAL 64 H -0.09 0.59 0.30 -0.55 8.24 8.49 3i87A1 VAL 64 HA -0.06 0.16 0.36 -0.75 4.13 3.84 3i87A1 VAL 64 HB -0.08 -0.04 0.07 -0.04 2.12 2.03 3i87A1 VAL 64 HG13 -0.09 0.02 0.01 -0.04 0.97 0.86 3i87A1 VAL 64 HG23 -0.09 -0.00 -0.06 -0.04 0.95 0.76 3i87A1 ALA 71 HA -0.10 -0.02 0.17 -0.75 4.34 3.64 3i87A1 ALA 71 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 3i87A1 GLY 72 H -0.03 0.13 0.00 -0.55 8.43 7.99 3i87A1 GLY 72 HA2 0.03 0.19 0.68 -0.51 4.01 4.40 3i87A1 GLY 72 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.83 3i87A1 ALA 73 H 0.01 0.24 -0.55 -0.55 8.40 7.55 3i87A1 ALA 73 HA -0.03 0.14 0.73 -0.75 4.34 4.43 3i87A1 ALA 73 HB3 -0.12 -0.02 0.02 -0.04 1.41 1.25 3i87A1 ALA 74 H 0.00 0.07 0.12 -0.55 8.40 8.04 3i87A1 ALA 74 HA 0.01 0.14 0.67 -0.75 4.34 4.41 3i87A1 ALA 74 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 3i87A1 HIS 75 H 0.15 0.28 0.24 -0.55 8.41 8.54 3i87A1 HIS 75 HA 0.16 0.03 0.74 -0.75 4.63 4.81 3i87A1 HIS 75 HB2 0.19 0.19 -0.09 -0.04 3.26 3.51 3i87A1 HIS 75 HB3 0.24 -0.11 -0.09 -0.04 3.20 3.20 3i87A1 HIS 75 HD2 0.08 0.08 -0.01 -0.04 6.97 7.08 3i87A1 HIS 75 HE1 0.12 -0.00 -0.10 -0.04 7.75 7.73 3i87A1 GLY 76 H 0.15 -0.00 0.13 -0.55 8.43 8.15 3i87A1 GLY 76 HA2 -0.65 0.05 0.21 -0.51 4.01 3.11 3i87A1 GLY 76 HA3 -0.31 0.27 0.74 -0.51 4.01 4.20 3i87A1 PRO 77 HA -1.16 -0.06 0.54 -0.51 4.44 3.25 3i87A1 PRO 77 HB2 -0.66 0.22 0.03 -0.04 2.28 1.83 3i87A1 PRO 77 HB3 -1.56 -0.07 0.01 -0.04 2.02 0.37 3i87A1 PRO 77 HG2 -0.44 0.20 -0.14 -0.04 2.03 1.60 3i87A1 PRO 77 HG3 -0.63 -0.01 -0.05 -0.04 2.03 1.30 3i87A1 PRO 77 HD2 -0.93 0.18 0.10 -0.04 3.68 2.99 3i87A1 PRO 77 HD3 -1.87 0.08 0.07 -0.04 3.65 1.89 3i87A1 SER 78 H -0.36 0.03 0.09 -0.55 8.46 7.67 3i87A1 SER 78 HA -0.15 0.26 0.68 -0.75 4.49 4.52 3i87A1 SER 78 HB2 -0.08 0.01 0.04 -0.04 3.95 3.88 3i87A1 SER 78 HB3 -0.13 -0.14 -0.15 -0.04 3.93 3.47 3i87A1 PRO 79 HA -0.06 0.03 0.49 -0.51 4.44 4.39 3i87A1 PRO 79 HB2 -0.01 0.13 -0.04 -0.04 2.28 2.32 3i87A1 PRO 79 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 3i87A1 PRO 79 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 3i87A1 PRO 79 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 3i87A1 PRO 79 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 3i87A1 PRO 79 HD3 0.03 0.14 0.35 -0.04 3.65 4.13 3i87A1 THR 80 H -0.06 0.11 0.23 -0.55 8.28 8.01 3i87A1 THR 80 HA -0.05 0.18 0.73 -0.75 4.39 4.50 3i87A1 THR 80 HB -0.03 -0.15 -0.01 -0.04 4.32 4.08 3i87A1 THR 80 HG23 -0.11 0.06 -0.28 -0.04 1.22 0.85 3i87A1 ALA 81 H -0.00 0.10 0.10 -0.55 8.40 8.04 3i87A1 ALA 81 HA 0.00 0.10 0.38 -0.75 4.34 4.07 3i87A1 ALA 81 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 3i87A1 GLY 82 H -0.00 0.03 -0.20 -0.55 8.43 7.71 3i87A1 GLY 82 HA2 -0.00 0.21 0.68 -0.51 4.01 4.39 3i87A1 GLY 82 HA3 0.00 -0.01 0.26 -0.51 4.01 3.75 3i87A1 GLU 83 H 0.00 0.11 0.08 -0.55 8.60 8.25 3i87A1 GLU 83 HA -0.01 0.15 0.55 -0.75 4.29 4.23 3i87A1 GLU 83 HB2 0.01 -0.01 0.08 -0.04 2.09 2.12 3i87A1 GLU 83 HB3 0.00 -0.00 -0.16 -0.04 1.99 1.79 3i87A1 GLU 83 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.22 3i87A1 GLU 83 HG3 0.00 0.00 -0.05 -0.04 2.34 2.26 3i87A1 VAL 84 H -0.02 0.53 0.28 -0.55 8.24 8.49 3i87A1 VAL 84 HA 0.02 0.13 0.82 -0.75 4.13 4.36 3i87A1 VAL 84 HB -0.04 -0.07 0.18 -0.04 2.12 2.15 3i87A1 VAL 84 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.85 3i87A1 VAL 84 HG23 -0.06 0.01 -0.27 -0.04 0.95 0.60 3i87A1 LEU 85 H 0.04 0.21 0.04 -0.55 8.37 8.12 3i87A1 LEU 85 HA 0.02 0.27 0.93 -0.75 4.35 4.81 3i87A1 LEU 85 HB2 0.02 -0.05 -0.08 -0.04 1.64 1.49 3i87A1 LEU 85 HB3 0.03 0.01 0.05 -0.04 1.64 1.68 3i87A1 LEU 85 HG 0.01 -0.00 -0.37 -0.04 1.64 1.23 3i87A1 LEU 85 HD13 0.01 0.04 -0.11 -0.04 0.93 0.83 3i87A1 LEU 85 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3i87A1 ILE 86 H 0.01 0.65 0.37 -0.55 8.25 8.72 3i87A1 ILE 86 HA -0.01 0.18 0.72 -0.75 4.18 4.32 3i87A1 ILE 86 HB -0.01 -0.02 0.08 -0.04 1.89 1.90 3i87A1 ILE 86 HG12 0.08 -0.02 -0.36 -0.04 1.49 1.15 3i87A1 ILE 86 HG13 0.05 -0.01 -0.15 -0.04 1.21 1.06 3i87A1 ILE 86 HG23 -0.10 -0.02 -0.23 -0.04 0.93 0.54 3i87A1 ILE 86 HD13 0.06 0.04 0.01 -0.04 0.88 0.95 3i87A1 MET 87 H -0.06 0.27 0.09 -0.55 8.47 8.22 3i87A1 MET 87 HA -0.04 0.34 1.05 -0.75 4.52 5.12 3i87A1 MET 87 HB2 -0.07 0.04 0.16 -0.04 2.15 2.24 3i87A1 MET 87 HB3 -0.06 0.00 -0.02 -0.04 2.03 1.91 3i87A1 MET 87 HG2 -0.02 -0.01 -0.15 -0.04 2.63 2.42 3i87A1 MET 87 HG3 -0.03 0.01 -0.12 -0.04 2.56 2.38 3i87A1 MET 87 HE3 -0.00 0.01 -0.07 -0.04 2.10 2.00 3i87A1 LEU 88 H -0.04 0.67 0.26 -0.55 8.37 8.71 3i87A1 LEU 88 HA -0.07 0.22 0.86 -0.75 4.35 4.60 3i87A1 LEU 88 HB2 -0.03 -0.09 0.15 -0.04 1.64 1.62 3i87A1 LEU 88 HB3 -0.04 0.02 -0.08 -0.04 1.64 1.50 3i87A1 LEU 88 HG -0.05 0.01 -0.19 -0.04 1.64 1.37 3i87A1 LEU 88 HD13 -0.02 0.01 -0.23 -0.04 0.93 0.64 3i87A1 LEU 88 HD23 -0.08 0.01 -0.22 -0.04 0.89 0.56 3i87A1 GLY 89 H -0.06 0.72 0.36 -0.55 8.43 8.91 3i87A1 GLY 89 HA2 -0.06 0.27 0.97 -0.51 4.01 4.68 3i87A1 GLY 89 HA3 -0.08 0.04 0.33 -0.51 4.01 3.79 3i87A1 GLY 90 H -0.05 0.59 0.29 -0.55 8.43 8.71 3i87A1 GLY 90 HA2 -0.00 0.23 0.76 -0.51 4.01 4.49 3i87A1 GLY 90 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.77 3i87A1 PRO 91 HA 0.02 0.32 0.64 -0.51 4.44 4.91 3i87A1 PRO 91 HB2 0.03 -0.01 0.08 -0.04 2.28 2.34 3i87A1 PRO 91 HB3 0.08 0.09 0.18 -0.04 2.02 2.33 3i87A1 PRO 91 HG2 0.02 -0.10 0.15 -0.04 2.03 2.06 3i87A1 PRO 91 HG3 0.04 0.06 0.14 -0.04 2.03 2.23 3i87A1 PRO 91 HD2 0.02 0.11 0.33 -0.04 3.68 4.09 3i87A1 PRO 91 HD3 0.06 0.22 0.27 -0.04 3.65 4.16 3i87A1 ASN 92 H 0.00 0.16 0.01 -0.55 8.53 8.15 3i87A1 ASN 92 HA -0.00 0.28 0.58 -0.75 4.76 4.87 3i87A1 ASN 92 HB2 0.00 0.00 0.18 -0.04 2.88 3.03 3i87A1 ASN 92 HB3 0.01 0.21 -0.01 -0.04 2.79 2.96 3i87A1 ASN 92 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 3i87A1 ASN 92 HD22 0.01 0.14 -0.12 -0.04 7.74 7.73 3i87A1 PRO 93 HA -0.00 0.08 0.38 -0.51 4.44 4.39 3i87A1 PRO 93 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 3i87A1 PRO 93 HB3 -0.00 0.03 0.05 -0.04 2.02 2.05 3i87A1 PRO 93 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 3i87A1 PRO 93 HG3 -0.00 0.13 0.15 -0.04 2.03 2.26 3i87A1 PRO 93 HD2 0.00 0.09 0.23 -0.04 3.68 3.95 3i87A1 PRO 93 HD3 -0.00 0.28 0.25 -0.04 3.65 4.14 3i87A1 ALA 94 H 0.00 0.14 -0.23 -0.55 8.40 7.77 3i87A1 ALA 94 HA 0.00 0.12 0.46 -0.75 4.34 4.17 3i87A1 ALA 94 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 3i87A1 GLU 95 H 0.00 0.12 -0.14 -0.55 8.60 8.03 3i87A1 GLU 95 HA 0.00 0.10 0.49 -0.75 4.29 4.13 3i87A1 GLU 95 HB2 0.01 -0.00 0.15 -0.04 2.09 2.20 3i87A1 GLU 95 HB3 0.01 0.08 0.01 -0.04 1.99 2.04 3i87A1 GLU 95 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 3i87A1 GLU 95 HG3 0.01 0.08 0.11 -0.04 2.34 2.50 3i87A1 VAL 96 H -0.00 0.36 -0.21 -0.55 8.24 7.84 3i87A1 VAL 96 HA -0.01 0.07 0.30 -0.75 4.13 3.74 3i87A1 VAL 96 HB -0.01 0.04 -0.00 -0.04 2.12 2.11 3i87A1 VAL 96 HG13 -0.01 0.00 -0.32 -0.04 0.97 0.60 3i87A1 VAL 96 HG23 -0.02 0.01 -0.29 -0.04 0.95 0.62 3i87A1 ARG 97 H -0.00 0.54 -0.23 -0.55 8.46 8.21 3i87A1 ARG 97 HA -0.00 0.00 0.44 -0.75 4.34 4.02 3i87A1 ARG 97 HB2 0.00 0.10 0.15 -0.04 1.90 2.11 3i87A1 ARG 97 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 3i87A1 ARG 97 HG2 -0.00 -0.05 0.00 -0.04 1.67 1.58 3i87A1 ARG 97 HG3 -0.00 0.11 0.04 -0.04 1.67 1.78 3i87A1 ARG 97 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 3i87A1 ARG 97 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.15 3i87A1 ALA 98 H 0.00 0.45 -0.25 -0.55 8.40 8.05 3i87A1 ALA 98 HA 0.01 0.02 0.49 -0.75 4.34 4.11 3i87A1 ALA 98 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 3i87A1 GLY 99 H -0.00 0.51 -0.22 -0.55 8.43 8.17 3i87A1 GLY 99 HA2 -0.00 0.06 0.40 -0.51 4.01 3.96 3i87A1 GLY 99 HA3 -0.01 0.05 0.20 -0.51 4.01 3.75 3i87A1 LEU 100 H -0.00 0.57 -0.11 -0.55 8.37 8.28 3i87A1 LEU 100 HA -0.00 0.01 0.40 -0.75 4.35 4.00 3i87A1 LEU 100 HB2 -0.00 0.09 0.09 -0.04 1.64 1.77 3i87A1 LEU 100 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.52 3i87A1 LEU 100 HG -0.01 0.14 -0.00 -0.04 1.64 1.73 3i87A1 LEU 100 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.76 3i87A1 LEU 100 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.62 3i87A1 ASP 101 H 0.01 0.59 -0.22 -0.55 8.40 8.22 3i87A1 ASP 101 HA 0.01 -0.01 0.44 -0.75 4.63 4.32 3i87A1 ASP 101 HB2 0.01 0.14 0.13 -0.04 2.71 2.95 3i87A1 ASP 101 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 3i87A1 ALA 102 H 0.02 0.48 -0.26 -0.55 8.40 8.09 3i87A1 ALA 102 HA 0.09 0.03 0.47 -0.75 4.34 4.17 3i87A1 ALA 102 HB3 0.04 0.04 0.05 -0.04 1.41 1.51 3i87A1 MET 103 H 0.02 0.50 -0.17 -0.55 8.47 8.28 3i87A1 MET 103 HA 0.04 0.03 0.36 -0.75 4.52 4.20 3i87A1 MET 103 HB2 0.01 0.10 0.13 -0.04 2.15 2.34 3i87A1 MET 103 HB3 0.01 -0.06 -0.11 -0.04 2.03 1.82 3i87A1 MET 103 HG2 -0.00 0.04 -0.39 -0.04 2.63 2.24 3i87A1 MET 103 HG3 -0.01 0.17 -0.05 -0.04 2.56 2.63 3i87A1 MET 103 HE3 0.00 -0.01 -0.13 -0.04 2.10 1.92 3i87A1 ILE 104 H 0.02 0.68 -0.08 -0.55 8.25 8.32 3i87A1 ILE 104 HA 0.00 -0.03 0.34 -0.75 4.18 3.73 3i87A1 ILE 104 HB 0.00 0.12 0.14 -0.04 1.89 2.11 3i87A1 ILE 104 HG12 -0.00 -0.06 -0.00 -0.04 1.49 1.38 3i87A1 ILE 104 HG13 0.00 0.05 0.06 -0.04 1.21 1.28 3i87A1 ILE 104 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 3i87A1 ILE 104 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.70 3i87A1 ALA 105 H 0.02 0.52 -0.25 -0.55 8.40 8.14 3i87A1 ALA 105 HA -0.04 0.00 0.32 -0.75 4.34 3.87 3i87A1 ALA 105 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 3i87A1 HIS 106 H 0.11 0.46 -0.29 -0.55 8.41 8.14 3i87A1 HIS 106 HA -0.03 0.08 0.52 -0.75 4.63 4.45 3i87A1 HIS 106 HB2 -0.02 0.15 0.15 -0.04 3.26 3.49 3i87A1 HIS 106 HB3 -0.04 -0.11 0.03 -0.04 3.20 3.03 3i87A1 HIS 106 HD2 -0.01 0.20 0.01 -0.04 6.97 7.13 3i87A1 HIS 106 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 3i87A1 ILE 107 H 0.03 0.63 -0.06 -0.55 8.25 8.31 3i87A1 ILE 107 HA -0.02 0.02 0.54 -0.75 4.18 3.97 3i87A1 ILE 107 HB -0.01 0.12 0.07 -0.04 1.89 2.03 3i87A1 ILE 107 HG12 -0.02 -0.11 -0.16 -0.04 1.49 1.15 3i87A1 ILE 107 HG13 0.01 0.10 -0.04 -0.04 1.21 1.24 3i87A1 ILE 107 HG23 -0.03 -0.03 -0.30 -0.04 0.93 0.53 3i87A1 ILE 107 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.61 3i87A1 GLU 108 H -0.03 0.39 -0.21 -0.55 8.60 8.20 3i87A1 GLU 108 HA -0.03 0.17 0.56 -0.75 4.29 4.23 3i87A1 GLU 108 HB2 -0.03 0.07 0.04 -0.04 2.09 2.13 3i87A1 GLU 108 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.93 3i87A1 GLU 108 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.29 3i87A1 GLU 108 HG3 -0.02 -0.04 -0.07 -0.04 2.34 2.16 3i87A1 ASN 109 H -0.07 0.19 -0.19 -0.55 8.53 7.91 3i87A1 ASN 109 HA -0.05 0.15 0.55 -0.75 4.76 4.65 3i87A1 ASN 109 HB2 -0.09 0.07 0.05 -0.04 2.88 2.87 3i87A1 ASN 109 HB3 -0.07 -0.07 0.22 -0.04 2.79 2.83 3i87A1 ASN 109 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 3i87A1 ASN 109 HD22 -0.05 -0.04 -0.07 -0.04 7.74 7.54 3i87A1 GLY 110 H -0.06 0.24 -0.19 -0.55 8.43 7.88 3i87A1 GLY 110 HA2 -0.03 0.12 0.86 -0.51 4.01 4.45 3i87A1 GLY 110 HA3 0.02 -0.03 0.48 -0.51 4.01 3.98 3i87A1 ALA 111 H -0.17 0.03 0.14 -0.55 8.40 7.86 3i87A1 ALA 111 HA -0.32 0.07 0.46 -0.75 4.34 3.80 3i87A1 ALA 111 HB3 -0.78 -0.02 0.04 -0.04 1.41 0.61 3i87A1 ALA 112 H -0.22 0.20 0.18 -0.55 8.40 8.01 3i87A1 ALA 112 HA -0.12 0.02 0.72 -0.75 4.34 4.20 3i87A1 ALA 112 HB3 -0.10 0.10 -0.02 -0.04 1.41 1.35 3i87A1 PHE 113 H 0.08 0.08 0.16 -0.55 8.34 8.11 3i87A1 PHE 113 HA -0.30 0.16 0.76 -0.75 4.62 4.48 3i87A1 PHE 113 HB2 -0.34 -0.03 0.10 -0.04 3.15 2.84 3i87A1 PHE 113 HB3 -0.41 0.07 0.00 -0.04 3.06 2.69 3i87A1 PHE 113 HD2 -0.21 0.03 -0.17 -0.04 7.28 6.89 3i87A1 PHE 113 HE2 -0.15 -0.10 -0.19 -0.04 7.38 6.90 3i87A1 PHE 113 HZ -0.08 -0.10 -0.18 -0.04 7.32 6.92 3i87A1 GLN 114 H -0.50 0.64 0.43 -0.55 8.47 8.49 3i87A1 GLN 114 HA -0.32 0.28 0.81 -0.75 4.36 4.38 3i87A1 GLN 114 HB2 -0.98 -0.05 0.03 -0.04 2.15 1.11 3i87A1 GLN 114 HB3 -0.14 -0.01 -0.05 -0.04 2.02 1.78 3i87A1 GLN 114 HG2 -0.11 0.10 -0.29 -0.04 2.40 2.05 3i87A1 GLN 114 HG3 -0.25 0.00 -0.45 -0.04 2.39 1.64 3i87A1 GLN 114 HE21 0.08 -0.09 0.02 -0.04 6.97 6.94 3i87A1 GLN 114 HE22 0.03 0.45 0.06 -0.04 7.69 8.20 3i87A1 TRP 115 H 0.03 0.54 0.18 -0.55 7.97 8.17 3i87A1 TRP 115 HA 0.12 0.11 0.78 -0.75 4.62 4.88 3i87A1 TRP 115 HB2 0.07 0.12 0.18 -0.04 3.23 3.56 3i87A1 TRP 115 HB3 0.08 -0.02 0.09 -0.04 3.23 3.35 3i87A1 TRP 115 HD1 0.03 0.07 -0.04 -0.04 7.22 7.24 3i87A1 TRP 115 HE1 0.01 0.01 -0.09 -0.04 10.20 10.09 3i87A1 TRP 115 HE3 0.09 0.05 -0.14 -0.04 7.59 7.54 3i87A1 TRP 115 HZ2 0.00 -0.01 -0.04 -0.04 7.44 7.35 3i87A1 TRP 115 HZ3 0.06 -0.04 -0.41 -0.04 7.13 6.70 3i87A1 TRP 115 HH2 0.01 0.04 -0.07 -0.04 7.19 7.12 3i87A1 ALA 116 H 0.50 0.74 0.41 -0.55 8.40 9.51 3i87A1 ALA 116 HA 0.41 0.11 0.61 -0.75 4.34 4.71 3i87A1 ALA 116 HB3 0.26 0.00 -0.08 -0.04 1.41 1.55 3i87A1 ASN 117 H 0.27 0.15 0.08 -0.55 8.53 8.48 3i87A1 ASN 117 HA 0.10 0.22 0.62 -0.75 4.76 4.95 3i87A1 ASN 117 HB2 0.03 -0.08 0.15 -0.04 2.88 2.95 3i87A1 ASN 117 HB3 0.06 0.25 -0.12 -0.04 2.79 2.93 3i87A1 ASN 117 HD21 0.05 -0.05 0.01 -0.04 7.03 6.99 3i87A1 ASN 117 HD22 0.04 0.37 0.04 -0.04 7.74 8.15 3i87A1 ASP 118 H 0.02 0.25 0.16 -0.55 8.40 8.28 3i87A1 ASP 118 HA -0.02 0.02 0.43 -0.75 4.63 4.31 3i87A1 ASP 118 HB2 -0.01 0.03 0.13 -0.04 2.71 2.82 3i87A1 ASP 118 HB3 -0.03 0.09 0.06 -0.04 2.70 2.78 3i87A1 ALA 119 H -0.04 0.04 -0.11 -0.55 8.40 7.75 3i87A1 ALA 119 HA -0.11 0.15 0.51 -0.75 4.34 4.13 3i87A1 ALA 119 HB3 -0.05 0.00 0.04 -0.04 1.41 1.36 3i87A1 GLN 120 H -0.13 0.05 -0.50 -0.55 8.47 7.34 3i87A1 GLN 120 HA -0.33 -0.03 0.29 -0.75 4.36 3.52 3i87A1 GLN 120 HB2 -0.81 0.18 0.02 -0.04 2.15 1.50 3i87A1 GLN 120 HB3 -2.72 -0.03 0.12 -0.04 2.02 -0.65 3i87A1 GLN 120 HG2 -0.96 0.02 -0.06 -0.04 2.40 1.37 3i87A1 GLN 120 HG3 -0.50 0.14 -0.37 -0.04 2.39 1.62 3i87A1 GLN 120 HE21 -0.17 -0.06 0.00 -0.04 6.97 6.70 3i87A1 GLN 120 HE22 -0.24 0.10 0.03 -0.04 7.69 7.54 3i87A1 ASP 121 H 0.01 -0.04 -0.07 -0.55 8.40 7.76 3i87A1 ASP 121 HA 0.05 0.28 0.85 -0.75 4.63 5.05 3i87A1 ASP 121 HB2 0.05 0.02 0.09 -0.04 2.71 2.82 3i87A1 ASP 121 HB3 -0.00 0.06 -0.02 -0.04 2.70 2.70 3i87A1 THR 122 H 0.31 0.02 0.07 -0.55 8.28 8.14 3i87A1 THR 122 HA 0.29 0.22 0.90 -0.75 4.39 5.05 3i87A1 THR 122 HB 0.19 -0.12 0.07 -0.04 4.32 4.43 3i87A1 THR 122 HG23 0.17 0.03 -0.02 -0.04 1.22 1.36 3i87A1 ALA 123 H 0.46 0.24 0.22 -0.55 8.40 8.76 3i87A1 ALA 123 HA 0.29 0.20 1.09 -0.75 4.34 5.16 3i87A1 ALA 123 HB3 -0.17 -0.00 -0.03 -0.04 1.41 1.17 3i87A1 PHE 124 H 0.01 0.62 0.39 -0.55 8.34 8.81 3i87A1 PHE 124 HA 0.38 0.15 0.65 -0.75 4.62 5.04 3i87A1 PHE 124 HB2 0.28 0.14 0.17 -0.04 3.15 3.70 3i87A1 PHE 124 HB3 0.19 -0.01 -0.13 -0.04 3.06 3.08 3i87A1 PHE 124 HD2 0.19 -0.03 -0.34 -0.04 7.28 7.06 3i87A1 PHE 124 HE2 0.11 0.08 -0.17 -0.04 7.38 7.36 3i87A1 PHE 124 HZ 0.08 0.02 -0.05 -0.04 7.32 7.33 3i87A1 LEU 125 H 0.22 0.67 0.36 -0.55 8.37 9.07 3i87A1 LEU 125 HA -0.42 0.21 0.90 -0.75 4.35 4.28 3i87A1 LEU 125 HB2 -1.79 -0.07 -0.09 -0.04 1.64 -0.35 3i87A1 LEU 125 HB3 -0.42 -0.06 0.09 -0.04 1.64 1.21 3i87A1 LEU 125 HG -0.22 0.10 -0.26 -0.04 1.64 1.22 3i87A1 LEU 125 HD13 -0.54 0.03 -0.25 -0.04 0.93 0.13 3i87A1 LEU 125 HD23 -0.48 -0.04 -0.24 -0.04 0.89 0.10 3i87A1 ALA 126 H -0.00 0.29 0.05 -0.55 8.40 8.19 3i87A1 ALA 126 HA 0.09 0.18 0.77 -0.75 4.34 4.62 3i87A1 ALA 126 HB3 0.38 0.00 0.07 -0.04 1.41 1.82 3i87A1 HIS 127 H 0.10 0.62 0.21 -0.55 8.41 8.79 3i87A1 HIS 127 HA -0.02 0.17 0.95 -0.75 4.63 4.97 3i87A1 HIS 127 HB2 -0.13 -0.00 -0.15 -0.04 3.26 2.94 3i87A1 HIS 127 HB3 -0.11 -0.01 0.01 -0.04 3.20 3.05 3i87A1 HIS 127 HD2 -0.08 -0.09 -0.36 -0.04 6.97 6.40 3i87A1 HIS 127 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 3i87A1 VAL 128 H -0.47 0.19 0.16 -0.55 8.24 7.57 3i87A1 VAL 128 HA -0.11 0.28 1.01 -0.75 4.13 4.56 3i87A1 VAL 128 HB -0.20 -0.02 0.11 -0.04 2.12 1.96 3i87A1 VAL 128 HG13 -0.08 -0.01 -0.27 -0.04 0.97 0.57 3i87A1 VAL 128 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.62 3i87A1 VAL 129 H -0.04 0.64 0.24 -0.55 8.24 8.53 3i87A1 VAL 129 HA -0.01 0.10 0.80 -0.75 4.13 4.27 3i87A1 VAL 129 HB -0.02 0.04 0.09 -0.04 2.12 2.19 3i87A1 VAL 129 HG13 -0.01 -0.04 -0.28 -0.04 0.97 0.60 3i87A1 VAL 129 HG23 0.11 0.01 -0.09 -0.04 0.95 0.94 3i87A1 SER 130 H -0.03 0.21 0.02 -0.55 8.46 8.11 3i87A1 SER 130 HA -0.04 0.02 0.32 -0.75 4.49 4.04 3i87A1 SER 130 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 3i87A1 SER 130 HB3 -0.02 0.01 0.02 -0.04 3.93 3.90 3i87A1 ARG 131 H -0.01 0.08 -0.18 -0.55 8.46 7.80 3i87A1 ARG 131 HA -0.02 0.00 0.32 -0.75 4.34 3.88 3i87A1 ARG 131 HB2 -0.01 0.00 -0.13 -0.04 1.90 1.72 3i87A1 ARG 131 HB3 -0.01 0.00 0.04 -0.04 1.80 1.79 3i87A1 ARG 131 HG2 -0.01 0.00 0.01 -0.04 1.67 1.63 3i87A1 ARG 131 HG3 -0.01 0.15 0.13 -0.04 1.67 1.90 3i87A1 ARG 131 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 3i87A1 ARG 131 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 3i87A1 THR 132 H -0.03 0.51 -0.18 -0.55 8.28 8.03 3i87A1 THR 132 HA -0.03 -0.02 0.45 -0.75 4.39 4.04 3i87A1 THR 132 HB -0.04 -0.06 -0.06 -0.04 4.32 4.12 3i87A1 THR 132 HG23 -0.07 0.06 -0.11 -0.04 1.22 1.05 3i87A1 GLY 133 H -0.00 0.02 0.10 -0.55 8.43 8.00 3i87A1 GLY 133 HA2 0.00 0.24 0.71 -0.51 4.01 4.45 3i87A1 GLY 133 HA3 0.02 0.13 0.41 -0.51 4.01 4.05 3i87A1 SER 134 H 0.04 0.23 0.15 -0.55 8.46 8.34 3i87A1 SER 134 HA 0.03 0.15 0.29 -0.75 4.49 4.21 3i87A1 SER 134 HB2 0.04 0.05 0.11 -0.04 3.95 4.11 3i87A1 SER 134 HB3 0.02 0.05 0.09 -0.04 3.93 4.06 3i87A1 TYR 135 H 0.15 -0.01 -0.16 -0.55 8.29 7.72 3i87A1 TYR 135 HA -0.01 0.22 0.59 -0.75 4.56 4.61 3i87A1 TYR 135 HB2 -0.00 -0.00 0.02 -0.04 3.06 3.04 3i87A1 TYR 135 HB3 0.00 -0.13 0.10 -0.04 2.98 2.91 3i87A1 TYR 135 HD2 0.01 0.01 0.00 -0.04 7.15 7.14 3i87A1 TYR 135 HE2 0.01 0.01 -0.15 -0.04 6.85 6.68 3i87A1 LEU 136 H 0.00 -0.00 -0.03 -0.55 8.37 7.79 3i87A1 LEU 136 HA -0.29 0.16 0.43 -0.75 4.35 3.89 3i87A1 LEU 136 HB2 -0.10 -0.07 0.02 -0.04 1.64 1.45 3i87A1 LEU 136 HB3 -0.26 0.08 -0.06 -0.04 1.64 1.37 3i87A1 LEU 136 HG -0.03 -0.09 0.01 -0.04 1.64 1.48 3i87A1 LEU 136 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 3i87A1 LEU 136 HD23 -0.19 0.02 -0.10 -0.04 0.89 0.58 3i87A1 SER 137 H -0.03 0.16 -0.38 -0.55 8.46 7.67 3i87A1 SER 137 HA -0.04 0.12 0.34 -0.75 4.49 4.15 3i87A1 SER 137 HB2 -0.01 0.01 -0.18 -0.04 3.95 3.72 3i87A1 SER 137 HB3 -0.02 -0.06 -0.24 -0.04 3.93 3.57 3i87A1 SER 138 H -0.03 0.19 -0.71 -0.55 8.46 7.37 3i87A1 SER 138 HA 0.00 0.04 0.53 -0.75 4.49 4.30 3i87A1 SER 138 HB2 -0.01 0.15 0.09 -0.04 3.95 4.13 3i87A1 SER 138 HB3 0.02 -0.08 0.07 -0.04 3.93 3.89 3i87A1 THR 139 H -0.03 0.26 -0.34 -0.55 8.28 7.62 3i87A1 THR 139 HA 0.01 -0.01 0.51 -0.75 4.39 4.14 3i87A1 THR 139 HB 0.06 0.07 0.01 -0.04 4.32 4.42 3i87A1 THR 139 HG23 0.10 0.03 -0.11 -0.04 1.22 1.20 3i87A1 ALA 140 H 0.01 0.06 0.12 -0.55 8.40 8.05 3i87A1 ALA 140 HA 0.00 0.04 0.45 -0.75 4.34 4.08 3i87A1 ALA 140 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 3i87A1 GLY 141 H 0.00 0.12 0.14 -0.55 8.43 8.14 3i87A1 GLY 141 HA2 0.00 -0.05 0.32 -0.51 4.01 3.77 3i87A1 GLY 141 HA3 0.01 0.25 0.59 -0.51 4.01 4.35 3i87A1 ILE 142 H 0.00 0.52 -0.31 -0.55 8.25 7.91 3i87A1 ILE 142 HA -0.02 0.10 0.87 -0.75 4.18 4.38 3i87A1 ILE 142 HB -0.03 0.15 0.06 -0.04 1.89 2.03 3i87A1 ILE 142 HG12 0.03 -0.00 -0.40 -0.04 1.49 1.07 3i87A1 ILE 142 HG13 -0.01 0.02 -0.14 -0.04 1.21 1.04 3i87A1 ILE 142 HG23 -0.07 -0.02 -0.30 -0.04 0.93 0.50 3i87A1 ILE 142 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.61 3i87A1 THR 143 H -0.02 0.14 0.08 -0.55 8.28 7.94 3i87A1 THR 143 HA -0.01 0.18 0.69 -0.75 4.39 4.49 3i87A1 THR 143 HB -0.01 -0.04 0.02 -0.04 4.32 4.25 3i87A1 THR 143 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 3i87A1 LEU 144 H -0.01 0.14 0.13 -0.55 8.37 8.09 3i87A1 LEU 144 HA -0.01 0.06 0.30 -0.75 4.35 3.94 3i87A1 LEU 144 HB2 -0.00 0.04 0.09 -0.04 1.64 1.73 3i87A1 LEU 144 HB3 -0.00 -0.03 0.13 -0.04 1.64 1.69 3i87A1 LEU 144 HG 0.00 -0.02 -0.05 -0.04 1.64 1.54 3i87A1 LEU 144 HD13 -0.00 0.01 -0.20 -0.04 0.93 0.70 3i87A1 LEU 144 HD23 0.00 0.04 -0.21 -0.04 0.89 0.68 3i87A1 GLY 145 H -0.01 0.32 0.23 -0.55 8.43 8.42 3i87A1 GLY 145 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 3i87A1 GLY 145 HA3 -0.01 0.10 0.61 -0.51 4.01 4.20 3i87A1 ASP 146 H -0.02 0.50 -0.19 -0.55 8.40 8.14 3i87A1 ASP 146 HA -0.02 0.09 0.64 -0.75 4.63 4.59 3i87A1 ASP 146 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 3i87A1 ASP 146 HB3 -0.02 0.08 0.12 -0.04 2.70 2.84 3i87A1 PRO 147 HA -0.03 0.21 0.47 -0.51 4.44 4.58 3i87A1 PRO 147 HB2 -0.03 -0.03 -0.08 -0.04 2.28 2.10 3i87A1 PRO 147 HB3 -0.03 0.02 0.21 -0.04 2.02 2.18 3i87A1 PRO 147 HG2 -0.02 -0.00 0.12 -0.04 2.03 2.09 3i87A1 PRO 147 HG3 -0.02 -0.02 0.20 -0.04 2.03 2.16 3i87A1 PRO 147 HD2 -0.02 0.09 0.25 -0.04 3.68 3.96 3i87A1 PRO 147 HD3 -0.02 0.10 0.33 -0.04 3.65 4.02 3i87A1 MET 148 H -0.04 0.30 0.20 -0.55 8.47 8.38 3i87A1 MET 148 HA -0.04 0.21 0.83 -0.75 4.52 4.76 3i87A1 MET 148 HB2 -0.08 0.17 -0.35 -0.04 2.15 1.84 3i87A1 MET 148 HB3 -0.08 -0.11 -0.09 -0.04 2.03 1.71 3i87A1 MET 148 HG2 -0.11 0.12 -0.13 -0.04 2.63 2.47 3i87A1 MET 148 HG3 -0.18 0.02 -0.09 -0.04 2.56 2.27 3i87A1 MET 148 HE3 -1.41 0.01 -0.08 -0.04 2.10 0.58 3i87A1 ALA 149 H -0.03 0.66 0.29 -0.55 8.40 8.78 3i87A1 ALA 149 HA -0.01 0.15 0.93 -0.75 4.34 4.66 3i87A1 ALA 149 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 3i87A1 TYR 150 H 0.12 0.87 0.33 -0.55 8.29 9.05 3i87A1 TYR 150 HA 0.13 0.19 0.89 -0.75 4.56 5.01 3i87A1 TYR 150 HB2 -0.06 -0.03 -0.02 -0.04 3.06 2.90 3i87A1 TYR 150 HB3 0.04 -0.06 0.15 -0.04 2.98 3.06 3i87A1 TYR 150 HD2 -0.06 0.00 -0.30 -0.04 7.15 6.74 3i87A1 TYR 150 HE2 0.14 -0.03 -0.14 -0.04 6.85 6.78 3i87A1 LEU 151 H 0.03 0.65 0.34 -0.55 8.37 8.85 3i87A1 LEU 151 HA -0.16 0.29 0.97 -0.75 4.35 4.70 3i87A1 LEU 151 HB2 -0.41 -0.02 0.10 -0.04 1.64 1.28 3i87A1 LEU 151 HB3 -1.67 0.03 -0.01 -0.04 1.64 -0.06 3i87A1 LEU 151 HG -0.19 -0.00 -0.34 -0.04 1.64 1.07 3i87A1 LEU 151 HD13 -0.34 -0.01 -0.17 -0.04 0.93 0.37 3i87A1 LEU 151 HD23 -0.33 0.01 -0.21 -0.04 0.89 0.32 3i87A1 VAL 152 H 0.15 0.73 0.42 -0.55 8.24 8.98 3i87A1 VAL 152 HA 0.21 0.33 0.95 -0.75 4.13 4.87 3i87A1 VAL 152 HB 0.14 -0.14 0.05 -0.04 2.12 2.12 3i87A1 VAL 152 HG13 0.43 0.00 -0.21 -0.04 0.97 1.15 3i87A1 VAL 152 HG23 0.30 -0.01 -0.28 -0.04 0.95 0.92 3i87A1 ALA 153 H 0.37 0.66 0.34 -0.55 8.40 9.22 3i87A1 ALA 153 HA 0.54 0.19 0.62 -0.75 4.34 4.93 3i87A1 ALA 153 HB3 0.30 0.01 -0.05 -0.04 1.41 1.64 3i87A1 PRO 154 HA -0.20 0.35 0.79 -0.51 4.44 4.87 3i87A1 PRO 154 HB2 -0.06 -0.17 0.13 -0.04 2.28 2.14 3i87A1 PRO 154 HB3 -0.20 0.16 0.25 -0.04 2.02 2.19 3i87A1 PRO 154 HG2 -0.03 -0.01 0.19 -0.04 2.03 2.13 3i87A1 PRO 154 HG3 -0.50 0.14 0.24 -0.04 2.03 1.86 3i87A1 PRO 154 HD2 0.12 0.03 0.29 -0.04 3.68 4.08 3i87A1 PRO 154 HD3 0.31 0.36 0.34 -0.04 3.65 4.63 3i87A1 PRO 155 HA 0.07 0.04 0.16 -0.51 4.44 4.21 3i87A1 PRO 155 HB2 0.03 0.06 -0.02 -0.04 2.28 2.31 3i87A1 PRO 155 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 3i87A1 PRO 155 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.08 3i87A1 PRO 155 HG3 -0.00 0.17 0.03 -0.04 2.03 2.18 3i87A1 PRO 155 HD2 -0.09 0.18 0.17 -0.04 3.68 3.90 3i87A1 PRO 155 HD3 -0.04 0.07 -0.18 -0.04 3.65 3.46 3i87A1 LEU 156 H 0.01 0.15 -0.11 -0.55 8.37 7.87 3i87A1 LEU 156 HA 0.04 0.11 0.58 -0.75 4.35 4.33 3i87A1 LEU 156 HB2 -0.00 0.03 0.11 -0.04 1.64 1.74 3i87A1 LEU 156 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.66 3i87A1 LEU 156 HG 0.00 -0.03 0.07 -0.04 1.64 1.65 3i87A1 LEU 156 HD13 -0.03 0.02 0.02 -0.04 0.93 0.89 3i87A1 LEU 156 HD23 -0.08 0.01 -0.21 -0.04 0.89 0.56 3i87A1 GLU 157 H 0.00 0.14 -0.04 -0.55 8.60 8.16 3i87A1 GLU 157 HA -0.01 0.06 0.42 -0.75 4.29 4.00 3i87A1 GLU 157 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 3i87A1 GLU 157 HB3 -0.08 -0.02 -0.02 -0.04 1.99 1.83 3i87A1 GLU 157 HG2 -0.05 0.05 0.06 -0.04 2.34 2.36 3i87A1 GLU 157 HG3 -0.06 0.00 0.03 -0.04 2.34 2.27 3i87A1 ALA 158 H 0.10 0.61 -0.33 -0.55 8.40 8.23 3i87A1 ALA 158 HA 0.34 0.01 0.28 -0.75 4.34 4.22 3i87A1 ALA 158 HB3 0.21 0.03 -0.16 -0.04 1.41 1.45 3i87A1 THR 159 H 0.12 0.51 -0.21 -0.55 8.28 8.16 3i87A1 THR 159 HA 0.11 0.01 0.30 -0.75 4.39 4.05 3i87A1 THR 159 HB 0.10 0.09 0.20 -0.04 4.32 4.67 3i87A1 THR 159 HG23 0.06 -0.02 -0.09 -0.04 1.22 1.13 3i87A1 TYR 160 H 0.18 0.54 -0.12 -0.55 8.29 8.34 3i87A1 TYR 160 HA -0.01 0.01 0.42 -0.75 4.56 4.23 3i87A1 TYR 160 HB2 -0.02 0.08 0.11 -0.04 3.06 3.19 3i87A1 TYR 160 HB3 -0.06 0.05 0.06 -0.04 2.98 2.99 3i87A1 TYR 160 HD2 -0.04 0.00 -0.06 -0.04 7.15 7.01 3i87A1 TYR 160 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 3i87A1 GLY 161 H 0.06 0.63 -0.19 -0.55 8.43 8.39 3i87A1 GLY 161 HA2 -0.07 -0.01 0.44 -0.51 4.01 3.86 3i87A1 GLY 161 HA3 -0.25 0.11 0.30 -0.51 4.01 3.66 3i87A1 ILE 162 H 0.21 0.72 -0.15 -0.55 8.25 8.48 3i87A1 ILE 162 HA 0.15 -0.02 0.40 -0.75 4.18 3.96 3i87A1 ILE 162 HB 0.05 0.15 0.10 -0.04 1.89 2.15 3i87A1 ILE 162 HG12 0.05 -0.09 -0.07 -0.04 1.49 1.34 3i87A1 ILE 162 HG13 0.27 0.09 -0.02 -0.04 1.21 1.51 3i87A1 ILE 162 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 3i87A1 ILE 162 HD13 0.15 -0.01 -0.21 -0.04 0.88 0.77 3i87A1 ASP 163 H -0.03 0.51 -0.14 -0.55 8.40 8.19 3i87A1 ASP 163 HA -0.07 0.01 0.44 -0.75 4.63 4.25 3i87A1 ASP 163 HB2 -0.09 0.02 0.11 -0.04 2.71 2.71 3i87A1 ASP 163 HB3 -0.19 0.16 0.15 -0.04 2.70 2.78 3i87A1 ALA 164 H -0.12 0.45 -0.25 -0.55 8.40 7.93 3i87A1 ALA 164 HA -0.11 0.02 0.43 -0.75 4.34 3.92 3i87A1 ALA 164 HB3 -0.12 0.03 0.05 -0.04 1.41 1.32 3i87A1 ALA 165 H 0.05 0.64 -0.14 -0.55 8.40 8.40 3i87A1 ALA 165 HA 0.04 -0.03 0.45 -0.75 4.34 4.04 3i87A1 ALA 165 HB3 0.09 0.00 0.07 -0.04 1.41 1.53 3i87A1 LEU 166 H -0.01 0.58 -0.14 -0.55 8.37 8.26 3i87A1 LEU 166 HA -0.01 0.02 0.39 -0.75 4.35 4.00 3i87A1 LEU 166 HB2 -0.04 0.10 0.11 -0.04 1.64 1.78 3i87A1 LEU 166 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 3i87A1 LEU 166 HG -0.02 0.04 -0.01 -0.04 1.64 1.60 3i87A1 LEU 166 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.73 3i87A1 LEU 166 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 3i87A1 LYS 167 H -0.03 0.31 -0.39 -0.55 8.42 7.76 3i87A1 LYS 167 HA -0.03 0.06 0.55 -0.75 4.32 4.15 3i87A1 LYS 167 HB2 -0.05 0.11 0.13 -0.04 1.87 2.01 3i87A1 LYS 167 HB3 -0.03 -0.08 0.02 -0.04 1.79 1.66 3i87A1 LYS 167 HG2 -0.04 -0.07 0.02 -0.04 1.46 1.33 3i87A1 LYS 167 HG3 -0.05 0.13 0.05 -0.04 1.46 1.54 3i87A1 LYS 167 HD2 -0.09 0.02 -0.08 -0.04 1.69 1.50 3i87A1 LYS 167 HD3 -0.05 -0.06 -0.02 -0.04 1.68 1.51 3i87A1 LYS 167 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 3i87A1 LYS 167 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.86 3i87A1 SER 168 H -0.01 0.32 -0.22 -0.55 8.46 8.00 3i87A1 SER 168 HA -0.01 0.07 0.56 -0.75 4.49 4.36 3i87A1 SER 168 HB2 0.00 -0.10 0.06 -0.04 3.95 3.87 3i87A1 SER 168 HB3 -0.00 0.14 0.09 -0.04 3.93 4.12 3i87A1 ALA 169 H -0.00 0.44 -0.09 -0.55 8.40 8.19 3i87A1 ALA 169 HA -0.00 0.13 0.90 -0.75 4.34 4.61 3i87A1 ALA 169 HB3 0.00 -0.03 -0.13 -0.04 1.41 1.21 3i87A1 ASP 170 H -0.00 0.05 0.08 -0.55 8.40 7.98 3i87A1 ASP 170 HA -0.01 0.21 0.51 -0.75 4.63 4.60 3i87A1 ASP 170 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 3i87A1 ASP 170 HB3 -0.01 -0.13 0.26 -0.04 2.70 2.78 3i87A1 VAL 171 H -0.01 0.64 0.10 -0.55 8.24 8.42 3i87A1 VAL 171 HA -0.01 0.21 0.98 -0.75 4.13 4.55 3i87A1 VAL 171 HB -0.01 -0.02 -0.11 -0.04 2.12 1.94 3i87A1 VAL 171 HG13 -0.01 -0.06 -0.56 -0.04 0.97 0.30 3i87A1 VAL 171 HG23 -0.01 0.02 -0.26 -0.04 0.95 0.67 3i87A1 GLN 172 H -0.01 0.69 0.38 -0.55 8.47 8.99 3i87A1 GLN 172 HA -0.01 0.18 0.92 -0.75 4.36 4.69 3i87A1 GLN 172 HB2 -0.00 -0.00 0.05 -0.04 2.15 2.15 3i87A1 GLN 172 HB3 -0.00 0.11 -0.12 -0.04 2.02 1.96 3i87A1 GLN 172 HG2 -0.01 0.03 0.04 -0.04 2.40 2.42 3i87A1 GLN 172 HG3 -0.01 -0.01 -0.21 -0.04 2.39 2.12 3i87A1 GLN 172 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3i87A1 GLN 172 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 3i87A1 LEU 173 H -0.01 0.17 0.11 -0.55 8.37 8.09 3i87A1 LEU 173 HA 0.01 0.10 0.66 -0.75 4.35 4.36 3i87A1 LEU 173 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.64 3i87A1 LEU 173 HB3 -0.01 0.01 0.08 -0.04 1.64 1.68 3i87A1 LEU 173 HG 0.05 0.01 -0.26 -0.04 1.64 1.39 3i87A1 LEU 173 HD13 0.02 0.03 -0.04 -0.04 0.93 0.90 3i87A1 LEU 173 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.59 3i87A1 ALA 174 H 0.04 0.54 0.39 -0.55 8.40 8.83 3i87A1 ALA 174 HA 0.02 0.01 0.35 -0.75 4.34 3.97 3i87A1 ALA 174 HB3 0.07 -0.01 -0.05 -0.04 1.41 1.38 3i87A1 THR 175 H 0.03 0.24 0.12 -0.55 8.28 8.12 3i87A1 THR 175 HA 0.03 0.10 0.30 -0.75 4.39 4.07 3i87A1 THR 175 HB 0.01 0.26 -0.02 -0.04 4.32 4.54 3i87A1 THR 175 HG23 -0.03 -0.04 -0.12 -0.04 1.22 0.99 3i87A1 TYR 176 H 0.08 0.24 0.08 -0.55 8.29 8.14 3i87A1 TYR 176 HA -0.10 0.17 0.95 -0.75 4.56 4.83 3i87A1 TYR 176 HB2 -0.04 -0.02 -0.18 -0.04 3.06 2.78 3i87A1 TYR 176 HB3 -0.03 -0.01 0.05 -0.04 2.98 2.94 3i87A1 TYR 176 HD2 -0.04 -0.01 -0.08 -0.04 7.15 6.98 3i87A1 TYR 176 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.69 3i87A1 VAL 177 H -0.46 0.27 0.11 -0.55 8.24 7.61 3i87A1 VAL 177 HA -0.24 0.17 0.80 -0.75 4.13 4.10 3i87A1 VAL 177 HB -0.22 0.01 0.10 -0.04 2.12 1.96 3i87A1 VAL 177 HG13 -0.12 0.06 -0.05 -0.04 0.97 0.82 3i87A1 VAL 177 HG23 -0.11 -0.02 -0.12 -0.04 0.95 0.65 3i87A1 PRO 178 HA -0.38 0.06 0.39 -0.51 4.44 4.00 3i87A1 PRO 178 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.29 3i87A1 PRO 178 HB3 0.09 -0.00 0.10 -0.04 2.02 2.16 3i87A1 PRO 178 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 3i87A1 PRO 178 HG3 0.17 0.01 0.01 -0.04 2.03 2.18 3i87A1 PRO 178 HD2 -0.10 0.09 0.14 -0.04 3.68 3.77 3i87A1 PRO 178 HD3 -0.13 0.17 0.11 -0.04 3.65 3.76 3i87A1 PRO 179 HA -0.02 0.10 0.47 -0.51 4.44 4.47 3i87A1 PRO 179 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 3i87A1 PRO 179 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 3i87A1 PRO 179 HG2 0.06 0.00 0.08 -0.04 2.03 2.13 3i87A1 PRO 179 HG3 0.04 -0.00 0.09 -0.04 2.03 2.12 3i87A1 PRO 179 HD2 0.07 0.07 0.20 -0.04 3.68 3.97 3i87A1 PRO 179 HD3 0.04 0.11 0.19 -0.04 3.65 3.95 3i87A1 PRO 180 HA -0.00 0.08 0.19 -0.51 4.44 4.20 3i87A1 PRO 180 HB2 0.02 0.15 -0.14 -0.04 2.28 2.27 3i87A1 PRO 180 HB3 0.01 0.00 0.06 -0.04 2.02 2.06 3i87A1 PRO 180 HG2 0.03 0.00 0.01 -0.04 2.03 2.04 3i87A1 PRO 180 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 3i87A1 PRO 180 HD2 0.02 -0.00 0.07 -0.04 3.68 3.74 3i87A1 PRO 180 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 3i87A1 GLU 182 HA 0.01 -0.10 0.41 -0.75 4.29 3.86 3i87A1 GLU 182 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 3i87A1 GLU 182 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 3i87A1 GLU 182 HG2 0.01 0.01 -0.26 -0.04 2.34 2.07 3i87A1 GLU 182 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 3i87A1 THR 183 H 0.01 0.22 0.12 -0.55 8.28 8.08 3i87A1 THR 183 HA 0.04 0.12 0.52 -0.75 4.39 4.31 3i87A1 THR 183 HB 0.04 0.14 -0.17 -0.04 4.32 4.29 3i87A1 THR 183 HG23 0.04 -0.02 -0.23 -0.04 1.22 0.97 3i87A1 ASN 184 H 0.07 0.13 0.19 -0.55 8.53 8.38 3i87A1 ASN 184 HA -0.09 0.19 0.97 -0.75 4.76 5.08 3i87A1 ASN 184 HB2 -0.01 0.02 0.09 -0.04 2.88 2.93 3i87A1 ASN 184 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 3i87A1 ASN 184 HD21 0.09 -0.01 0.06 -0.04 7.03 7.13 3i87A1 ASN 184 HD22 0.08 0.01 0.03 -0.04 7.74 7.81 3i87A1 TYR 185 H 0.18 0.14 0.15 -0.55 8.29 8.21 3i87A1 TYR 185 HA 0.12 0.18 0.72 -0.75 4.56 4.83 3i87A1 TYR 185 HB2 0.13 0.20 -0.13 -0.04 3.06 3.22 3i87A1 TYR 185 HB3 0.20 -0.06 -0.25 -0.04 2.98 2.83 3i87A1 TYR 185 HD2 0.14 -0.05 -0.22 -0.04 7.15 6.97 3i87A1 TYR 185 HE2 0.10 0.20 0.01 -0.04 6.85 7.12 3i87A1 SER 186 H 0.18 0.58 0.30 -0.55 8.46 8.97 3i87A1 SER 186 HA 0.05 0.20 0.93 -0.75 4.49 4.92 3i87A1 SER 186 HB2 -0.01 0.13 0.11 -0.04 3.95 4.13 3i87A1 SER 186 HB3 0.05 -0.04 0.00 -0.04 3.93 3.90 3i87A1 ALA 187 H -0.26 0.25 0.21 -0.55 8.40 8.05 3i87A1 ALA 187 HA -0.06 0.27 1.12 -0.75 4.34 4.92 3i87A1 ALA 187 HB3 -0.54 -0.01 0.02 -0.04 1.41 0.84 3i87A1 ALA 188 H -0.16 0.64 0.40 -0.55 8.40 8.73 3i87A1 ALA 188 HA -0.24 0.15 0.70 -0.75 4.34 4.19 3i87A1 ALA 188 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 3i87A1 PHE 189 H -0.11 0.28 0.23 -0.55 8.34 8.18 3i87A1 PHE 189 HA -0.18 0.33 1.16 -0.75 4.62 5.18 3i87A1 PHE 189 HB2 -0.12 -0.04 0.18 -0.04 3.15 3.13 3i87A1 PHE 189 HB3 -0.12 0.05 0.00 -0.04 3.06 2.95 3i87A1 PHE 189 HD2 -0.32 0.11 -0.07 -0.04 7.28 6.95 3i87A1 PHE 189 HE2 -1.09 -0.01 -0.06 -0.04 7.38 6.19 3i87A1 PHE 189 HZ -0.29 0.00 -0.07 -0.04 7.32 6.92 3i87A1 LEU 190 H 0.04 0.61 0.36 -0.55 8.37 8.82 3i87A1 LEU 190 HA 0.02 0.24 1.11 -0.75 4.35 4.96 3i87A1 LEU 190 HB2 -0.01 -0.10 0.05 -0.04 1.64 1.54 3i87A1 LEU 190 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.54 3i87A1 LEU 190 HG -0.03 -0.02 -0.25 -0.04 1.64 1.30 3i87A1 LEU 190 HD13 -0.02 0.00 -0.19 -0.04 0.93 0.69 3i87A1 LEU 190 HD23 -0.01 0.02 -0.25 -0.04 0.89 0.61 3i87A1 THR 191 H 0.00 0.77 0.42 -0.55 8.28 8.92 3i87A1 THR 191 HA -0.02 0.20 0.96 -0.75 4.39 4.78 3i87A1 THR 191 HB 0.00 0.04 0.07 -0.04 4.32 4.39 3i87A1 THR 191 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 3i87A1 GLY 192 H -0.02 0.44 0.21 -0.55 8.43 8.52 3i87A1 GLY 192 HA2 -0.01 0.05 0.35 -0.51 4.01 3.88 3i87A1 GLY 192 HA3 -0.01 0.15 0.60 -0.51 4.01 4.24 3i87A1 SER 193 H -0.01 0.18 0.17 -0.55 8.46 8.25 3i87A1 SER 193 HA -0.01 0.18 0.54 -0.75 4.49 4.45 3i87A1 SER 193 HB2 -0.01 0.00 0.20 -0.04 3.95 4.10 3i87A1 SER 193 HB3 -0.01 0.12 0.18 -0.04 3.93 4.19 3i87A1 GLN 194 H -0.01 0.20 0.21 -0.55 8.47 8.32 3i87A1 GLN 194 HA -0.02 0.13 0.34 -0.75 4.36 4.06 3i87A1 GLN 194 HB2 -0.02 0.07 0.22 -0.04 2.15 2.39 3i87A1 GLN 194 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 3i87A1 GLN 194 HG2 -0.03 -0.00 0.07 -0.04 2.40 2.40 3i87A1 GLN 194 HG3 -0.02 0.08 0.08 -0.04 2.39 2.49 3i87A1 GLN 194 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.88 3i87A1 GLN 194 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3i87A1 ALA 195 H -0.01 0.09 -0.07 -0.55 8.40 7.87 3i87A1 ALA 195 HA -0.01 0.13 0.44 -0.75 4.34 4.14 3i87A1 ALA 195 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3i87A1 ALA 196 H -0.01 0.06 -0.33 -0.55 8.40 7.57 3i87A1 ALA 196 HA -0.00 0.07 0.42 -0.75 4.34 4.07 3i87A1 ALA 196 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.35 3i87A1 CYS 197 H -0.01 0.52 -0.36 -0.55 8.50 8.09 3i87A1 CYS 197 HA -0.01 0.05 0.33 -0.75 4.58 4.20 3i87A1 CYS 197 HB2 -0.03 0.14 -0.07 -0.04 2.97 2.97 3i87A1 CYS 197 HB3 -0.03 -0.05 -0.26 -0.04 2.97 2.59 3i87A1 LYS 198 H -0.01 0.33 -0.35 -0.55 8.42 7.84 3i87A1 LYS 198 HA -0.01 0.03 0.43 -0.75 4.32 4.02 3i87A1 LYS 198 HB2 -0.01 0.08 0.17 -0.04 1.87 2.07 3i87A1 LYS 198 HB3 -0.00 0.05 0.00 -0.04 1.79 1.80 3i87A1 LYS 198 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.40 3i87A1 LYS 198 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.41 3i87A1 LYS 198 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 3i87A1 LYS 198 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.59 3i87A1 LYS 198 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 3i87A1 LYS 198 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 3i87A1 ALA 199 H 0.00 0.45 -0.11 -0.55 8.40 8.19 3i87A1 ALA 199 HA 0.02 0.03 0.41 -0.75 4.34 4.04 3i87A1 ALA 199 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 3i87A1 ALA 200 H 0.01 0.40 -0.41 -0.55 8.40 7.85 3i87A1 ALA 200 HA 0.04 0.08 0.44 -0.75 4.34 4.14 3i87A1 ALA 200 HB3 0.01 0.03 -0.04 -0.04 1.41 1.36 3i87A1 CYS 201 H 0.03 0.47 -0.26 -0.55 8.50 8.19 3i87A1 CYS 201 HA 0.11 0.00 0.44 -0.75 4.58 4.37 3i87A1 CYS 201 HB2 0.04 0.14 0.11 -0.04 2.97 3.22 3i87A1 CYS 201 HB3 0.09 0.02 -0.12 -0.04 2.97 2.92 3i87A1 ASN 202 H 0.06 0.53 -0.17 -0.55 8.53 8.40 3i87A1 ASN 202 HA 0.08 0.03 0.46 -0.75 4.76 4.57 3i87A1 ASN 202 HB2 0.04 0.12 0.12 -0.04 2.88 3.12 3i87A1 ASN 202 HB3 0.04 -0.04 -0.02 -0.04 2.79 2.73 3i87A1 ASN 202 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 3i87A1 ASN 202 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 3i87A1 ALA 203 H 0.06 0.49 -0.20 -0.55 8.40 8.21 3i87A1 ALA 203 HA 0.02 0.02 0.49 -0.75 4.34 4.13 3i87A1 ALA 203 HB3 0.03 0.03 0.00 -0.04 1.41 1.43 3i87A1 PHE 204 H 0.20 0.59 -0.14 -0.55 8.34 8.44 3i87A1 PHE 204 HA -0.00 0.04 0.49 -0.75 4.62 4.39 3i87A1 PHE 204 HB2 0.03 0.08 0.06 -0.04 3.15 3.28 3i87A1 PHE 204 HB3 0.05 0.09 0.13 -0.04 3.06 3.29 3i87A1 PHE 204 HD2 0.07 0.04 -0.32 -0.04 7.28 7.04 3i87A1 PHE 204 HE2 0.14 0.10 -0.09 -0.04 7.38 7.49 3i87A1 PHE 204 HZ 0.13 -0.06 -0.33 -0.04 7.32 7.03 3i87A1 THR 205 H 0.14 0.54 -0.23 -0.55 8.28 8.19 3i87A1 THR 205 HA -0.39 -0.01 0.35 -0.75 4.39 3.58 3i87A1 THR 205 HB 0.05 0.13 0.13 -0.04 4.32 4.59 3i87A1 THR 205 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.07 3i87A1 ASP 206 H -0.03 0.47 -0.20 -0.55 8.40 8.09 3i87A1 ASP 206 HA -0.05 0.00 0.40 -0.75 4.63 4.23 3i87A1 ASP 206 HB2 -0.01 0.12 0.14 -0.04 2.71 2.92 3i87A1 ASP 206 HB3 -0.01 -0.05 0.00 -0.04 2.70 2.60 3i87A1 ALA 207 H -0.09 0.50 -0.21 -0.55 8.40 8.06 3i87A1 ALA 207 HA 0.03 0.02 0.45 -0.75 4.34 4.08 3i87A1 ALA 207 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 3i87A1 VAL 208 H -0.34 0.49 -0.17 -0.55 8.24 7.68 3i87A1 VAL 208 HA -0.20 -0.01 0.45 -0.75 4.13 3.62 3i87A1 VAL 208 HB -0.67 0.12 0.13 -0.04 2.12 1.66 3i87A1 VAL 208 HG13 -0.20 -0.02 -0.12 -0.04 0.97 0.58 3i87A1 VAL 208 HG23 -0.66 0.06 -0.04 -0.04 0.95 0.27 3i87A1 LEU 209 H -0.23 0.64 -0.02 -0.55 8.37 8.20 3i87A1 LEU 209 HA -0.06 0.11 0.52 -0.75 4.35 4.18 3i87A1 LEU 209 HB2 -0.07 0.09 0.16 -0.04 1.64 1.78 3i87A1 LEU 209 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 3i87A1 LEU 209 HG -0.20 0.09 0.09 -0.04 1.64 1.58 3i87A1 LEU 209 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 3i87A1 LEU 209 HD23 0.08 0.01 0.07 -0.04 0.89 1.01 3i87A1 GLU 210 H -0.06 0.52 -0.23 -0.55 8.60 8.28 3i87A1 GLU 210 HA -0.02 -0.01 0.39 -0.75 4.29 3.89 3i87A1 GLU 210 HB2 -0.01 0.12 0.18 -0.04 2.09 2.34 3i87A1 GLU 210 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.85 3i87A1 GLU 210 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.25 3i87A1 GLU 210 HG3 -0.01 0.09 0.07 -0.04 2.34 2.45 3i87A1 ILE 211 H -0.08 0.45 -0.19 -0.55 8.25 7.88 3i87A1 ILE 211 HA -0.10 0.14 0.36 -0.75 4.18 3.84 3i87A1 ILE 211 HB -0.09 0.05 0.12 -0.04 1.89 1.93 3i87A1 ILE 211 HG12 -0.28 0.00 -0.01 -0.04 1.49 1.16 3i87A1 ILE 211 HG13 -0.17 0.11 0.05 -0.04 1.21 1.16 3i87A1 ILE 211 HG23 -0.09 -0.02 -0.10 -0.04 0.93 0.67 3i87A1 ILE 211 HD13 -0.24 -0.04 -0.05 -0.04 0.88 0.51 3i87A1 ALA 212 H -0.04 0.60 -0.11 -0.55 8.40 8.30 3i87A1 ALA 212 HA 0.00 -0.03 0.39 -0.75 4.34 3.95 3i87A1 ALA 212 HB3 0.03 -0.02 -0.00 -0.04 1.41 1.38 3i87A1 ARG 213 H -0.02 0.49 -0.31 -0.55 8.46 8.07 3i87A1 ARG 213 HA 0.00 -0.06 0.63 -0.75 4.34 4.16 3i87A1 ARG 213 HB2 -0.01 0.15 0.18 -0.04 1.90 2.17 3i87A1 ARG 213 HB3 -0.01 -0.06 -0.04 -0.04 1.80 1.65 3i87A1 ARG 213 HG2 0.01 -0.11 0.07 -0.04 1.67 1.60 3i87A1 ARG 213 HG3 0.00 0.12 0.05 -0.04 1.67 1.80 3i87A1 ARG 213 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.15 3i87A1 ARG 213 HD3 0.01 -0.07 -0.00 -0.04 3.22 3.12 3i87A1 ASN 214 H -0.03 0.50 -0.15 -0.55 8.53 8.30 3i87A1 ASN 214 HA -0.02 0.13 0.80 -0.75 4.76 4.92 3i87A1 ASN 214 HB2 -0.02 -0.04 -0.13 -0.04 2.88 2.65 3i87A1 ASN 214 HB3 -0.03 0.04 0.12 -0.04 2.79 2.88 3i87A1 ASN 214 HD21 -0.02 0.28 -0.07 -0.04 7.03 7.18 3i87A1 ASN 214 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.66 3i87A1 PRO 215 HA -0.07 0.05 0.43 -0.51 4.44 4.35 3i87A1 PRO 215 HB2 -0.03 -0.06 -0.02 -0.04 2.28 2.12 3i87A1 PRO 215 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 3i87A1 PRO 215 HG2 -0.02 -0.05 0.06 -0.04 2.03 1.97 3i87A1 PRO 215 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 3i87A1 PRO 215 HD2 -0.02 0.07 0.11 -0.04 3.68 3.80 3i87A1 PRO 215 HD3 -0.02 0.26 -0.30 -0.04 3.65 3.54 3i87A1 ILE 216 H -0.03 0.18 -0.17 -0.55 8.25 7.68 3i87A1 ILE 216 HA -0.04 0.11 0.88 -0.75 4.18 4.37 3i87A1 ILE 216 HB -0.02 -0.01 0.12 -0.04 1.89 1.94 3i87A1 ILE 216 HG12 -0.03 0.04 -0.07 -0.04 1.49 1.40 3i87A1 ILE 216 HG13 -0.03 -0.07 -0.30 -0.04 1.21 0.77 3i87A1 ILE 216 HG23 -0.02 0.03 -0.09 -0.04 0.93 0.80 3i87A1 ILE 216 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 3i87A1 GLN 217 H -0.04 0.12 -0.04 -0.55 8.47 7.96 3i87A1 GLN 217 HA -0.02 0.19 0.44 -0.75 4.36 4.21 3i87A1 GLN 217 HB2 -0.04 -0.01 0.07 -0.04 2.15 2.13 3i87A1 GLN 217 HB3 -0.02 -0.01 0.05 -0.04 2.02 1.99 3i87A1 GLN 217 HG2 -0.03 0.01 -0.05 -0.04 2.40 2.29 3i87A1 GLN 217 HG3 -0.05 0.13 -0.12 -0.04 2.39 2.31 3i87A1 GLN 217 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3i87A1 GLN 217 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62