============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 15 1.040 -7.042 -1.781 -6.503 -99.200 -91.000 TRP6 15 1.020 -5.609 -0.548 -5.091 -99.200 -91.000 TYR 23 0.840 4.914 0.943 -10.380 -99.200 -91.000 HIS 25 0.900 14.638 -4.361 -9.602 -99.200 -91.000 PHE 31 1.000 -2.205 -7.685 1.580 -99.200 -91.000 TRP 35 1.040 3.300 -4.905 1.013 -99.200 -91.000 TRP6 35 1.020 2.195 -3.429 -0.460 -99.200 -91.000 PHE 41 1.000 4.101 -0.039 2.398 -99.200 -91.000 HIS 46 0.900 6.076 7.102 -10.048 -99.200 -91.000 PHE 48 1.000 -2.117 4.422 -5.943 -99.200 -91.000 PHE 49 1.000 -2.301 11.073 -5.661 -99.200 -91.000 PHE 53 1.000 6.724 8.570 -4.808 -99.200 -91.000 TYR 55 0.840 9.612 2.672 -8.230 -99.200 -91.000 PHE 67 1.000 8.838 0.096 4.529 -99.200 -91.000 PHE 71 1.000 4.477 4.688 5.553 -99.200 -91.000 HIS 77 0.900 -0.991 14.140 -3.869 -99.200 -91.000 TRP 97 1.040 -1.773 -10.871 9.208 -99.200 -91.000 TRP6 97 1.020 -4.034 -10.200 9.153 -99.200 -91.000 TYR 101 0.840 -7.444 -5.722 5.901 -99.200 -91.000 TYR 103 0.840 -0.337 3.005 4.273 -99.200 -91.000 PHE 107 1.000 -2.891 6.407 -0.314 -99.200 -91.000 TYR 108 0.840 -10.254 0.530 -2.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d87A17 GLY 1 HA2 0.01 -0.04 0.15 -0.51 4.01 3.62 2d87A17 GLY 1 HA3 0.01 -0.03 0.11 -0.51 4.01 3.59 2d87A17 SER 2 H 0.01 0.18 0.04 -0.55 8.46 8.16 2d87A17 SER 2 HA 0.02 0.17 0.92 -0.75 4.49 4.85 2d87A17 SER 2 HB2 0.03 -0.06 0.03 -0.04 3.95 3.91 2d87A17 SER 2 HB3 0.03 0.07 -0.12 -0.04 3.93 3.87 2d87A17 SER 3 H 0.02 0.18 0.08 -0.55 8.46 8.19 2d87A17 SER 3 HA 0.01 0.08 0.29 -0.75 4.49 4.12 2d87A17 SER 3 HB2 0.03 -0.08 0.10 -0.04 3.95 3.96 2d87A17 SER 3 HB3 0.02 0.01 -0.12 -0.04 3.93 3.79 2d87A17 GLY 4 H 0.03 -0.04 -0.24 -0.55 8.43 7.63 2d87A17 GLY 4 HA2 0.02 -0.02 0.29 -0.51 4.01 3.80 2d87A17 GLY 4 HA3 0.02 0.18 0.53 -0.51 4.01 4.23 2d87A17 SER 5 H 0.03 -0.01 0.04 -0.55 8.46 7.97 2d87A17 SER 5 HA 0.01 0.27 0.78 -0.75 4.49 4.80 2d87A17 SER 5 HB2 0.03 -0.06 -0.03 -0.04 3.95 3.85 2d87A17 SER 5 HB3 0.02 -0.05 0.12 -0.04 3.93 3.97 2d87A17 SER 6 H 0.01 0.17 0.15 -0.55 8.46 8.25 2d87A17 SER 6 HA 0.01 0.21 0.97 -0.75 4.49 4.93 2d87A17 SER 6 HB2 0.00 -0.02 0.08 -0.04 3.95 3.98 2d87A17 SER 6 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2d87A17 GLY 7 H 0.01 0.18 0.13 -0.55 8.43 8.21 2d87A17 GLY 7 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 2d87A17 GLY 7 HA3 0.01 0.16 0.77 -0.51 4.01 4.44 2d87A17 ILE 8 H 0.03 0.15 0.18 -0.55 8.25 8.07 2d87A17 ILE 8 HA 0.03 0.22 0.78 -0.75 4.18 4.46 2d87A17 ILE 8 HB 0.11 -0.01 0.10 -0.04 1.89 2.06 2d87A17 ILE 8 HG12 -0.02 0.09 -0.02 -0.04 1.49 1.50 2d87A17 ILE 8 HG13 0.02 -0.11 -0.10 -0.04 1.21 0.97 2d87A17 ILE 8 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 2d87A17 ILE 8 HD13 0.03 0.03 -0.00 -0.04 0.88 0.90 2d87A17 LYS 9 H 0.07 0.08 0.10 -0.55 8.42 8.12 2d87A17 LYS 9 HA 0.29 0.10 0.31 -0.75 4.32 4.27 2d87A17 LYS 9 HB2 -0.07 0.02 0.12 -0.04 1.87 1.90 2d87A17 LYS 9 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 2d87A17 LYS 9 HG2 0.27 0.01 0.02 -0.04 1.46 1.71 2d87A17 LYS 9 HG3 0.04 0.00 0.05 -0.04 1.46 1.52 2d87A17 LYS 9 HD2 -0.27 -0.02 -0.01 -0.04 1.69 1.34 2d87A17 LYS 9 HD3 -0.29 0.02 -0.00 -0.04 1.68 1.37 2d87A17 LYS 9 HE2 -0.13 0.04 -0.04 -0.04 2.99 2.82 2d87A17 LYS 9 HE3 -0.02 -0.01 -0.15 -0.04 2.99 2.78 2d87A17 GLN 10 H 0.09 -0.00 -0.96 -0.55 8.47 7.05 2d87A17 GLN 10 HA 0.13 0.15 0.57 -0.75 4.36 4.46 2d87A17 GLN 10 HB2 0.05 0.09 -0.15 -0.04 2.15 2.10 2d87A17 GLN 10 HB3 0.06 0.02 -0.12 -0.04 2.02 1.94 2d87A17 GLN 10 HG2 0.03 0.00 -0.07 -0.04 2.40 2.32 2d87A17 GLN 10 HG3 0.03 0.01 -0.02 -0.04 2.39 2.36 2d87A17 GLN 10 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.89 2d87A17 GLN 10 HE22 0.02 0.05 -0.02 -0.04 7.69 7.71 2d87A17 MET 11 H 0.08 0.23 -0.07 -0.55 8.47 8.16 2d87A17 MET 11 HA 0.12 0.01 0.31 -0.75 4.52 4.21 2d87A17 MET 11 HB2 0.06 0.04 0.08 -0.04 2.15 2.28 2d87A17 MET 11 HB3 0.04 0.07 0.16 -0.04 2.03 2.25 2d87A17 MET 11 HG2 -0.00 0.09 0.11 -0.04 2.63 2.79 2d87A17 MET 11 HG3 -0.04 0.03 -0.40 -0.04 2.56 2.11 2d87A17 MET 11 HE3 -0.22 0.01 -0.07 -0.04 2.10 1.78 2d87A17 LEU 12 H 0.15 0.43 -0.61 -0.55 8.37 7.80 2d87A17 LEU 12 HA 0.19 0.07 0.37 -0.75 4.35 4.22 2d87A17 LEU 12 HB2 0.28 0.05 -0.04 -0.04 1.64 1.89 2d87A17 LEU 12 HB3 0.23 -0.02 -0.09 -0.04 1.64 1.71 2d87A17 LEU 12 HG -0.04 0.06 -0.09 -0.04 1.64 1.53 2d87A17 LEU 12 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.59 2d87A17 LEU 12 HD23 -0.31 0.01 -0.08 -0.04 0.89 0.47 2d87A17 LEU 13 H 0.38 0.35 -0.15 -0.55 8.37 8.41 2d87A17 LEU 13 HA 0.33 -0.02 0.37 -0.75 4.35 4.28 2d87A17 LEU 13 HB2 0.11 0.02 0.16 -0.04 1.64 1.88 2d87A17 LEU 13 HB3 0.10 0.04 0.13 -0.04 1.64 1.86 2d87A17 LEU 13 HG -0.06 0.07 -0.11 -0.04 1.64 1.50 2d87A17 LEU 13 HD13 -0.61 -0.05 -0.31 -0.04 0.93 -0.07 2d87A17 LEU 13 HD23 -0.08 0.02 -0.01 -0.04 0.89 0.77 2d87A17 ASP 14 H 0.18 0.46 -0.17 -0.55 8.40 8.33 2d87A17 ASP 14 HA 0.08 0.06 0.39 -0.75 4.63 4.40 2d87A17 ASP 14 HB2 0.10 -0.04 -0.00 -0.04 2.71 2.73 2d87A17 ASP 14 HB3 0.15 0.07 0.01 -0.04 2.70 2.89 2d87A17 TRP 15 H 0.38 0.57 -0.19 -0.55 7.97 8.18 2d87A17 TRP 15 HA 0.10 0.03 0.43 -0.75 4.62 4.43 2d87A17 TRP 15 HB2 0.11 -0.01 0.10 -0.04 3.23 3.39 2d87A17 TRP 15 HB3 0.15 0.04 0.19 -0.04 3.23 3.57 2d87A17 TRP 15 HD1 0.13 -0.01 -0.02 -0.04 7.22 7.27 2d87A17 TRP 15 HE1 0.08 0.03 -0.05 -0.04 10.20 10.22 2d87A17 TRP 15 HE3 0.25 0.02 -0.02 -0.04 7.59 7.81 2d87A17 TRP 15 HZ2 -0.10 0.03 -0.07 -0.04 7.44 7.26 2d87A17 TRP 15 HZ3 0.35 -0.05 -0.03 -0.04 7.13 7.37 2d87A17 TRP 15 HH2 0.11 0.00 -0.06 -0.04 7.19 7.20 2d87A17 CYS 16 H 0.62 0.66 -0.02 -0.55 8.50 9.21 2d87A17 CYS 16 HA -0.08 0.01 0.30 -0.75 4.58 4.06 2d87A17 CYS 16 HB2 0.37 0.12 0.13 -0.04 2.97 3.55 2d87A17 CYS 16 HB3 0.31 -0.07 -0.07 -0.04 2.97 3.10 2d87A17 ARG 17 H 0.03 0.37 -0.45 -0.55 8.46 7.86 2d87A17 ARG 17 HA -0.11 -0.00 0.31 -0.75 4.34 3.78 2d87A17 ARG 17 HB2 -0.03 0.15 0.10 -0.04 1.90 2.08 2d87A17 ARG 17 HB3 -0.06 -0.05 -0.05 -0.04 1.80 1.61 2d87A17 ARG 17 HG2 -0.09 -0.16 0.03 -0.04 1.67 1.41 2d87A17 ARG 17 HG3 -0.04 0.03 0.09 -0.04 1.67 1.71 2d87A17 ARG 17 HD2 -0.03 0.05 -0.04 -0.04 3.22 3.16 2d87A17 ARG 17 HD3 0.00 0.00 0.05 -0.04 3.22 3.23 2d87A17 ALA 18 H -0.09 0.41 -0.05 -0.55 8.40 8.12 2d87A17 ALA 18 HA -0.07 -0.05 0.35 -0.75 4.34 3.82 2d87A17 ALA 18 HB3 -0.13 0.00 0.14 -0.04 1.41 1.38 2d87A17 LYS 19 H -0.44 0.39 -0.43 -0.55 8.42 7.39 2d87A17 LYS 19 HA -0.12 0.09 0.64 -0.75 4.32 4.17 2d87A17 LYS 19 HB2 -0.40 0.07 0.05 -0.04 1.87 1.55 2d87A17 LYS 19 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 2d87A17 LYS 19 HG2 -0.98 -0.01 -0.06 -0.04 1.46 0.37 2d87A17 LYS 19 HG3 -0.97 -0.06 -0.05 -0.04 1.46 0.34 2d87A17 LYS 19 HD2 0.13 0.01 -0.02 -0.04 1.69 1.77 2d87A17 LYS 19 HD3 -0.06 0.05 -0.01 -0.04 1.68 1.62 2d87A17 LYS 19 HE2 -0.07 -0.02 -0.09 -0.04 2.99 2.77 2d87A17 LYS 19 HE3 0.06 -0.06 -0.06 -0.04 2.99 2.89 2d87A17 THR 20 H -0.18 0.31 -0.13 -0.55 8.28 7.74 2d87A17 THR 20 HA -0.09 0.14 0.66 -0.75 4.39 4.34 2d87A17 THR 20 HB -0.18 -0.11 0.06 -0.04 4.32 4.05 2d87A17 THR 20 HG23 -0.42 -0.05 -0.09 -0.04 1.22 0.63 2d87A17 ARG 21 H -0.00 0.25 -0.65 -0.55 8.46 7.50 2d87A17 ARG 21 HA -0.02 -0.02 0.54 -0.75 4.34 4.08 2d87A17 ARG 21 HB2 -0.04 0.12 0.11 -0.04 1.90 2.05 2d87A17 ARG 21 HB3 -0.04 -0.10 -0.03 -0.04 1.80 1.60 2d87A17 ARG 21 HG2 -0.05 -0.11 -0.20 -0.04 1.67 1.28 2d87A17 ARG 21 HG3 -0.06 0.16 -0.00 -0.04 1.67 1.73 2d87A17 ARG 21 HD2 -0.03 -0.07 -0.02 -0.04 3.22 3.06 2d87A17 ARG 21 HD3 -0.03 -0.08 -0.05 -0.04 3.22 3.02 2d87A17 GLY 22 H -0.03 0.16 0.09 -0.55 8.43 8.10 2d87A17 GLY 22 HA2 -0.07 -0.04 0.33 -0.51 4.01 3.72 2d87A17 GLY 22 HA3 -0.12 0.19 0.71 -0.51 4.01 4.28 2d87A17 TYR 23 H -0.01 0.28 -0.75 -0.55 8.29 7.27 2d87A17 TYR 23 HA -0.07 -0.07 0.26 -0.75 4.56 3.93 2d87A17 TYR 23 HB2 -0.15 0.14 -0.04 -0.04 3.06 2.96 2d87A17 TYR 23 HB3 -0.16 -0.02 -0.15 -0.04 2.98 2.61 2d87A17 TYR 23 HD2 -0.47 -0.05 -0.20 -0.04 7.15 6.38 2d87A17 TYR 23 HE2 -0.31 0.11 0.04 -0.04 6.85 6.66 2d87A17 GLU 24 H 0.06 0.03 0.16 -0.55 8.60 8.30 2d87A17 GLU 24 HA -0.12 0.08 0.55 -0.75 4.29 4.04 2d87A17 GLU 24 HB2 -0.08 0.06 0.14 -0.04 2.09 2.17 2d87A17 GLU 24 HB3 0.00 -0.02 0.05 -0.04 1.99 1.99 2d87A17 GLU 24 HG2 -1.27 -0.04 -0.02 -0.04 2.34 0.98 2d87A17 GLU 24 HG3 -0.32 0.02 0.09 -0.04 2.34 2.08 2d87A17 HIS 25 H -0.28 0.13 0.16 -0.55 8.41 7.88 2d87A17 HIS 25 HA -0.00 -0.01 0.31 -0.75 4.63 4.17 2d87A17 HIS 25 HB2 0.06 0.22 0.16 -0.04 3.26 3.65 2d87A17 HIS 25 HB3 0.01 -0.06 0.16 -0.04 3.20 3.27 2d87A17 HIS 25 HD2 0.02 0.09 -0.23 -0.04 6.97 6.81 2d87A17 HIS 25 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2d87A17 VAL 26 H -0.02 0.20 -0.14 -0.55 8.24 7.73 2d87A17 VAL 26 HA -0.09 0.00 0.63 -0.75 4.13 3.92 2d87A17 VAL 26 HB -0.04 0.24 -0.15 -0.04 2.12 2.13 2d87A17 VAL 26 HG13 -0.28 -0.03 -0.16 -0.04 0.97 0.45 2d87A17 VAL 26 HG23 0.03 0.03 -0.50 -0.04 0.95 0.48 2d87A17 ASP 27 H -0.20 0.20 0.03 -0.55 8.40 7.88 2d87A17 ASP 27 HA -0.16 0.19 0.70 -0.75 4.63 4.61 2d87A17 ASP 27 HB2 -0.11 -0.03 0.05 -0.04 2.71 2.58 2d87A17 ASP 27 HB3 -0.11 -0.01 -0.05 -0.04 2.70 2.49 2d87A17 ILE 28 H -0.24 0.29 -0.02 -0.55 8.25 7.72 2d87A17 ILE 28 HA -0.47 0.04 0.72 -0.75 4.18 3.72 2d87A17 ILE 28 HB -0.21 0.10 0.11 -0.04 1.89 1.85 2d87A17 ILE 28 HG12 -1.45 -0.06 -0.18 -0.04 1.49 -0.24 2d87A17 ILE 28 HG13 -0.59 -0.02 -0.20 -0.04 1.21 0.36 2d87A17 ILE 28 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.60 2d87A17 ILE 28 HD13 -0.29 0.03 -0.20 -0.04 0.88 0.37 2d87A17 GLN 29 H -0.19 0.24 0.08 -0.55 8.47 8.05 2d87A17 GLN 29 HA -0.11 0.21 0.66 -0.75 4.36 4.36 2d87A17 GLN 29 HB2 -0.09 0.04 -0.02 -0.04 2.15 2.04 2d87A17 GLN 29 HB3 -0.08 -0.05 0.04 -0.04 2.02 1.90 2d87A17 GLN 29 HG2 -0.06 -0.01 -0.01 -0.04 2.40 2.27 2d87A17 GLN 29 HG3 -0.06 0.04 -0.00 -0.04 2.39 2.33 2d87A17 GLN 29 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.88 2d87A17 GLN 29 HE22 -0.03 -0.06 -0.12 -0.04 7.69 7.43 2d87A17 ASN 30 H -0.12 0.10 0.12 -0.55 8.53 8.09 2d87A17 ASN 30 HA -0.27 0.20 0.53 -0.75 4.76 4.47 2d87A17 ASN 30 HB2 0.01 -0.03 -0.04 -0.04 2.88 2.77 2d87A17 ASN 30 HB3 -0.06 0.22 -0.03 -0.04 2.79 2.88 2d87A17 ASN 30 HD21 0.07 -0.36 -0.00 -0.04 7.03 6.70 2d87A17 ASN 30 HD22 0.03 0.14 -0.02 -0.04 7.74 7.84 2d87A17 PHE 31 H -0.10 0.26 0.05 -0.55 8.34 8.00 2d87A17 PHE 31 HA 0.51 0.08 0.46 -0.75 4.62 4.93 2d87A17 PHE 31 HB2 0.32 -0.01 0.20 -0.04 3.15 3.62 2d87A17 PHE 31 HB3 0.27 -0.01 0.16 -0.04 3.06 3.44 2d87A17 PHE 31 HD2 0.25 -0.02 -0.03 -0.04 7.28 7.45 2d87A17 PHE 31 HE2 0.33 0.18 -0.03 -0.04 7.38 7.82 2d87A17 PHE 31 HZ 0.26 -0.02 -0.27 -0.04 7.32 7.25 2d87A17 SER 32 H 0.25 0.46 -0.59 -0.55 8.46 8.04 2d87A17 SER 32 HA 0.31 0.27 0.96 -0.75 4.49 5.28 2d87A17 SER 32 HB2 0.13 -0.06 -0.01 -0.04 3.95 3.97 2d87A17 SER 32 HB3 0.15 0.10 -0.04 -0.04 3.93 4.10 2d87A17 SER 33 H 0.14 0.14 0.08 -0.55 8.46 8.28 2d87A17 SER 33 HA 0.19 0.21 0.96 -0.75 4.49 5.09 2d87A17 SER 33 HB2 0.09 0.11 0.22 -0.04 3.95 4.33 2d87A17 SER 33 HB3 0.11 0.04 -0.05 -0.04 3.93 3.99 2d87A17 SER 34 H 0.26 0.07 0.01 -0.55 8.46 8.26 2d87A17 SER 34 HA -0.08 0.30 0.96 -0.75 4.49 4.92 2d87A17 SER 34 HB2 -0.11 0.10 0.21 -0.04 3.95 4.10 2d87A17 SER 34 HB3 -0.50 0.13 0.18 -0.04 3.93 3.70 2d87A17 TRP 35 H 0.45 -0.01 0.07 -0.55 7.97 7.93 2d87A17 TRP 35 HA -0.15 0.16 0.79 -0.75 4.62 4.66 2d87A17 TRP 35 HB2 -0.05 0.06 -0.05 -0.04 3.23 3.16 2d87A17 TRP 35 HB3 -0.85 0.01 0.01 -0.04 3.23 2.36 2d87A17 TRP 35 HD1 0.05 -0.12 0.01 -0.04 7.22 7.11 2d87A17 TRP 35 HE1 0.15 -0.03 -0.18 -0.04 10.20 10.10 2d87A17 TRP 35 HE3 -1.35 -0.08 -0.17 -0.04 7.59 5.95 2d87A17 TRP 35 HZ2 0.28 0.02 -0.14 -0.04 7.44 7.56 2d87A17 TRP 35 HZ3 -0.22 0.13 -0.18 -0.04 7.13 6.82 2d87A17 TRP 35 HH2 0.11 0.08 -0.10 -0.04 7.19 7.24 2d87A17 SER 36 H 0.36 -0.06 -0.06 -0.55 8.46 8.14 2d87A17 SER 36 HA 0.53 0.06 0.25 -0.75 4.49 4.58 2d87A17 SER 36 HB2 0.18 0.24 0.03 -0.04 3.95 4.36 2d87A17 SER 36 HB3 0.23 -0.03 0.21 -0.04 3.93 4.29 2d87A17 ASP 37 H 0.18 -0.10 -1.00 -0.55 8.40 6.94 2d87A17 ASP 37 HA 0.16 0.09 0.35 -0.75 4.63 4.47 2d87A17 ASP 37 HB2 0.06 0.02 -0.02 -0.04 2.71 2.74 2d87A17 ASP 37 HB3 0.06 -0.19 0.06 -0.04 2.70 2.58 2d87A17 GLY 38 H 0.11 0.08 -0.06 -0.55 8.43 8.01 2d87A17 GLY 38 HA2 -0.24 0.01 0.23 -0.51 4.01 3.50 2d87A17 GLY 38 HA3 0.20 0.30 0.82 -0.51 4.01 4.82 2d87A17 MET 39 H 0.08 0.29 -0.08 -0.55 8.47 8.21 2d87A17 MET 39 HA 0.18 0.05 0.28 -0.75 4.52 4.28 2d87A17 MET 39 HB2 0.09 0.02 0.10 -0.04 2.15 2.31 2d87A17 MET 39 HB3 0.26 0.09 -0.09 -0.04 2.03 2.25 2d87A17 MET 39 HG2 0.03 0.01 -0.15 -0.04 2.63 2.48 2d87A17 MET 39 HG3 0.04 -0.01 -0.07 -0.04 2.56 2.48 2d87A17 MET 39 HE3 -0.30 0.00 -0.17 -0.04 2.10 1.59 2d87A17 ALA 40 H -0.03 0.06 -0.28 -0.55 8.40 7.60 2d87A17 ALA 40 HA -0.26 0.08 0.25 -0.75 4.34 3.66 2d87A17 ALA 40 HB3 -0.44 -0.01 0.03 -0.04 1.41 0.95 2d87A17 PHE 41 H 0.04 0.17 -0.18 -0.55 8.34 7.81 2d87A17 PHE 41 HA 0.30 -0.02 0.32 -0.75 4.62 4.46 2d87A17 PHE 41 HB2 -0.39 0.20 0.11 -0.04 3.15 3.03 2d87A17 PHE 41 HB3 -0.36 0.03 -0.03 -0.04 3.06 2.65 2d87A17 PHE 41 HD2 -0.61 0.09 -0.03 -0.04 7.28 6.68 2d87A17 PHE 41 HE2 -0.33 -0.01 -0.09 -0.04 7.38 6.91 2d87A17 PHE 41 HZ -0.42 -0.06 -0.05 -0.04 7.32 6.74 2d87A17 CYS 42 H 0.11 0.29 -0.11 -0.55 8.50 8.24 2d87A17 CYS 42 HA 0.19 -0.02 0.37 -0.75 4.58 4.36 2d87A17 CYS 42 HB2 0.31 0.08 0.17 -0.04 2.97 3.49 2d87A17 CYS 42 HB3 0.59 -0.03 -0.05 -0.04 2.97 3.45 2d87A17 ALA 43 H -0.06 0.70 -0.08 -0.55 8.40 8.41 2d87A17 ALA 43 HA -0.98 -0.06 0.27 -0.75 4.34 2.81 2d87A17 ALA 43 HB3 -0.86 0.02 -0.06 -0.04 1.41 0.48 2d87A17 LEU 44 H -0.23 0.53 -0.27 -0.55 8.37 7.85 2d87A17 LEU 44 HA -0.37 0.04 0.29 -0.75 4.35 3.56 2d87A17 LEU 44 HB2 0.11 -0.06 0.04 -0.04 1.64 1.69 2d87A17 LEU 44 HB3 0.21 0.17 0.15 -0.04 1.64 2.13 2d87A17 LEU 44 HG 0.48 0.02 -0.21 -0.04 1.64 1.88 2d87A17 LEU 44 HD13 0.24 -0.01 -0.00 -0.04 0.93 1.11 2d87A17 LEU 44 HD23 0.62 -0.04 -0.06 -0.04 0.89 1.37 2d87A17 VAL 45 H -0.01 0.51 -0.08 -0.55 8.24 8.11 2d87A17 VAL 45 HA -0.03 -0.02 0.47 -0.75 4.13 3.79 2d87A17 VAL 45 HB 0.21 0.02 0.20 -0.04 2.12 2.51 2d87A17 VAL 45 HG13 0.37 0.00 -0.13 -0.04 0.97 1.17 2d87A17 VAL 45 HG23 0.08 0.05 0.01 -0.04 0.95 1.05 2d87A17 HIS 46 H 0.41 0.62 0.05 -0.55 8.41 8.95 2d87A17 HIS 46 HA 0.25 0.12 0.09 -0.75 4.63 4.33 2d87A17 HIS 46 HB2 -0.19 -0.08 -0.05 -0.04 3.26 2.91 2d87A17 HIS 46 HB3 -0.11 0.09 -0.02 -0.04 3.20 3.11 2d87A17 HIS 46 HD2 0.11 0.07 -0.14 -0.04 6.97 6.96 2d87A17 HIS 46 HE1 -0.07 -0.00 0.10 -0.04 7.75 7.74 2d87A17 ASN 47 H -0.22 0.40 -0.67 -0.55 8.53 7.49 2d87A17 ASN 47 HA -0.02 -0.08 0.32 -0.75 4.76 4.23 2d87A17 ASN 47 HB2 -0.25 0.13 0.11 -0.04 2.88 2.83 2d87A17 ASN 47 HB3 -0.58 0.01 0.08 -0.04 2.79 2.26 2d87A17 ASN 47 HD21 0.12 -0.06 -0.02 -0.04 7.03 7.02 2d87A17 ASN 47 HD22 0.02 -0.07 0.11 -0.04 7.74 7.76 2d87A17 PHE 48 H -0.79 0.46 -0.08 -0.55 8.34 7.38 2d87A17 PHE 48 HA -0.23 0.03 0.54 -0.75 4.62 4.20 2d87A17 PHE 48 HB2 -0.26 -0.09 0.13 -0.04 3.15 2.89 2d87A17 PHE 48 HB3 -0.52 -0.09 0.07 -0.04 3.06 2.47 2d87A17 PHE 48 HD2 0.27 -0.05 -0.00 -0.04 7.28 7.45 2d87A17 PHE 48 HE2 0.28 -0.12 -0.08 -0.04 7.38 7.43 2d87A17 PHE 48 HZ 0.30 -0.15 -0.05 -0.04 7.32 7.37 2d87A17 PHE 49 H 0.27 0.31 -0.10 -0.55 8.34 8.27 2d87A17 PHE 49 HA 0.12 0.19 0.95 -0.75 4.62 5.13 2d87A17 PHE 49 HB2 0.45 -0.00 0.12 -0.04 3.15 3.68 2d87A17 PHE 49 HB3 0.40 -0.12 0.08 -0.04 3.06 3.38 2d87A17 PHE 49 HD2 0.20 0.00 -0.01 -0.04 7.28 7.43 2d87A17 PHE 49 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.26 2d87A17 PHE 49 HZ -0.15 -0.01 -0.05 -0.04 7.32 7.07 2d87A17 PRO 50 HA -0.54 0.07 0.50 -0.51 4.44 3.96 2d87A17 PRO 50 HB2 -0.15 -0.08 -0.02 -0.04 2.28 1.98 2d87A17 PRO 50 HB3 -0.67 0.11 0.07 -0.04 2.02 1.48 2d87A17 PRO 50 HG2 -0.02 -0.14 0.12 -0.04 2.03 1.95 2d87A17 PRO 50 HG3 -0.11 0.09 0.08 -0.04 2.03 2.04 2d87A17 PRO 50 HD2 0.05 0.01 0.26 -0.04 3.68 3.96 2d87A17 PRO 50 HD3 -0.09 0.48 -0.28 -0.04 3.65 3.71 2d87A17 GLU 51 H 0.12 0.18 -0.05 -0.55 8.60 8.30 2d87A17 GLU 51 HA 0.11 0.06 0.36 -0.75 4.29 4.07 2d87A17 GLU 51 HB2 0.11 0.00 -0.01 -0.04 2.09 2.16 2d87A17 GLU 51 HB3 0.10 0.01 0.08 -0.04 1.99 2.13 2d87A17 GLU 51 HG2 0.24 -0.10 0.05 -0.04 2.34 2.48 2d87A17 GLU 51 HG3 0.20 0.05 -0.16 -0.04 2.34 2.39 2d87A17 ALA 52 H 0.33 0.05 -0.35 -0.55 8.40 7.88 2d87A17 ALA 52 HA 0.17 -0.02 0.29 -0.75 4.34 4.03 2d87A17 ALA 52 HB3 0.31 0.02 0.03 -0.04 1.41 1.72 2d87A17 PHE 53 H 0.39 0.34 -0.71 -0.55 8.34 7.81 2d87A17 PHE 53 HA 0.10 0.03 0.46 -0.75 4.62 4.46 2d87A17 PHE 53 HB2 0.09 -0.08 0.04 -0.04 3.15 3.16 2d87A17 PHE 53 HB3 0.09 0.09 -0.33 -0.04 3.06 2.87 2d87A17 PHE 53 HD2 0.15 0.01 -0.19 -0.04 7.28 7.22 2d87A17 PHE 53 HE2 0.18 -0.00 -0.18 -0.04 7.38 7.34 2d87A17 PHE 53 HZ 0.13 0.02 -0.02 -0.04 7.32 7.42 2d87A17 ASP 54 H 0.10 0.10 0.11 -0.55 8.40 8.16 2d87A17 ASP 54 HA -0.11 0.20 0.75 -0.75 4.63 4.72 2d87A17 ASP 54 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.79 2d87A17 ASP 54 HB3 -0.05 -0.12 0.01 -0.04 2.70 2.50 2d87A17 TYR 55 H -0.49 0.23 0.18 -0.55 8.29 7.66 2d87A17 TYR 55 HA -0.29 0.12 0.49 -0.75 4.56 4.12 2d87A17 TYR 55 HB2 -0.82 0.10 0.00 -0.04 3.06 2.30 2d87A17 TYR 55 HB3 -0.80 -0.05 0.14 -0.04 2.98 2.24 2d87A17 TYR 55 HD2 -0.06 -0.03 -0.10 -0.04 7.15 6.92 2d87A17 TYR 55 HE2 0.06 -0.04 -0.07 -0.04 6.85 6.76 2d87A17 GLY 56 H -0.16 0.11 0.06 -0.55 8.43 7.89 2d87A17 GLY 56 HA2 -0.32 0.09 0.31 -0.51 4.01 3.57 2d87A17 GLY 56 HA3 -0.12 0.02 0.27 -0.51 4.01 3.67 2d87A17 GLN 57 H -0.12 -0.08 -0.67 -0.55 8.47 7.05 2d87A17 GLN 57 HA -0.06 0.02 0.33 -0.75 4.36 3.90 2d87A17 GLN 57 HB2 -0.03 0.10 -0.05 -0.04 2.15 2.13 2d87A17 GLN 57 HB3 -0.01 -0.01 -0.05 -0.04 2.02 1.90 2d87A17 GLN 57 HG2 -0.03 -0.08 -0.02 -0.04 2.40 2.23 2d87A17 GLN 57 HG3 0.00 0.01 0.00 -0.04 2.39 2.36 2d87A17 GLN 57 HE21 -0.04 -0.11 -0.16 -0.04 6.97 6.62 2d87A17 GLN 57 HE22 -0.03 0.02 -0.08 -0.04 7.69 7.56 2d87A17 LEU 58 H -0.12 0.27 -0.31 -0.55 8.37 7.67 2d87A17 LEU 58 HA -0.02 -0.04 0.39 -0.75 4.35 3.93 2d87A17 LEU 58 HB2 -0.12 0.13 0.02 -0.04 1.64 1.63 2d87A17 LEU 58 HB3 0.01 -0.16 0.10 -0.04 1.64 1.55 2d87A17 LEU 58 HG 0.07 0.18 0.11 -0.04 1.64 1.96 2d87A17 LEU 58 HD13 0.31 -0.02 -0.03 -0.04 0.93 1.15 2d87A17 LEU 58 HD23 0.11 -0.05 -0.06 -0.04 0.89 0.86 2d87A17 SER 59 H -0.03 0.09 0.17 -0.55 8.46 8.14 2d87A17 SER 59 HA -0.11 0.30 0.78 -0.75 4.49 4.71 2d87A17 SER 59 HB2 -0.03 -0.10 0.02 -0.04 3.95 3.81 2d87A17 SER 59 HB3 -0.04 -0.14 0.06 -0.04 3.93 3.77 2d87A17 PRO 60 HA 0.00 0.05 0.42 -0.51 4.44 4.40 2d87A17 PRO 60 HB2 -0.04 0.06 -0.03 -0.04 2.28 2.23 2d87A17 PRO 60 HB3 -0.08 0.07 0.09 -0.04 2.02 2.06 2d87A17 PRO 60 HG2 -0.09 -0.06 0.14 -0.04 2.03 1.98 2d87A17 PRO 60 HG3 -0.22 0.10 0.09 -0.04 2.03 1.97 2d87A17 PRO 60 HD2 -0.09 0.11 0.25 -0.04 3.68 3.90 2d87A17 PRO 60 HD3 -0.15 0.25 0.17 -0.04 3.65 3.88 2d87A17 GLN 61 H -0.03 0.14 -0.02 -0.55 8.47 8.02 2d87A17 GLN 61 HA 0.01 0.09 0.32 -0.75 4.36 4.03 2d87A17 GLN 61 HB2 -0.01 0.03 0.10 -0.04 2.15 2.23 2d87A17 GLN 61 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 2d87A17 GLN 61 HG2 -0.00 0.00 -0.04 -0.04 2.40 2.32 2d87A17 GLN 61 HG3 0.01 -0.03 -0.18 -0.04 2.39 2.14 2d87A17 GLN 61 HE21 0.01 0.01 0.14 -0.04 6.97 7.09 2d87A17 GLN 61 HE22 0.01 0.02 0.04 -0.04 7.69 7.72 2d87A17 ASN 62 H 0.01 0.04 -0.68 -0.55 8.53 7.36 2d87A17 ASN 62 HA 0.04 -0.02 0.47 -0.75 4.76 4.50 2d87A17 ASN 62 HB2 0.03 0.24 0.13 -0.04 2.88 3.24 2d87A17 ASN 62 HB3 0.06 -0.29 0.06 -0.04 2.79 2.58 2d87A17 ASN 62 HD21 0.01 -0.01 0.05 -0.04 7.03 7.03 2d87A17 ASN 62 HD22 0.01 0.07 0.01 -0.04 7.74 7.78 2d87A17 ARG 63 H 0.05 0.21 0.37 -0.55 8.46 8.54 2d87A17 ARG 63 HA 0.18 0.41 0.62 -0.75 4.34 4.79 2d87A17 ARG 63 HB2 0.03 -0.14 0.15 -0.04 1.90 1.90 2d87A17 ARG 63 HB3 0.03 0.05 0.13 -0.04 1.80 1.97 2d87A17 ARG 63 HG2 0.05 0.17 0.18 -0.04 1.67 2.03 2d87A17 ARG 63 HG3 0.04 -0.04 0.09 -0.04 1.67 1.72 2d87A17 ARG 63 HD2 0.13 0.14 0.17 -0.04 3.22 3.62 2d87A17 ARG 63 HD3 0.10 0.12 0.04 -0.04 3.22 3.45 2d87A17 ARG 64 H 0.07 0.01 -0.10 -0.55 8.46 7.88 2d87A17 ARG 64 HA 0.06 0.18 0.72 -0.75 4.34 4.56 2d87A17 ARG 64 HB2 0.04 -0.10 0.18 -0.04 1.90 1.99 2d87A17 ARG 64 HB3 0.04 0.02 0.02 -0.04 1.80 1.83 2d87A17 ARG 64 HG2 -0.00 0.04 0.00 -0.04 1.67 1.67 2d87A17 ARG 64 HG3 -0.02 0.06 -0.09 -0.04 1.67 1.58 2d87A17 ARG 64 HD2 -0.00 0.10 0.00 -0.04 3.22 3.28 2d87A17 ARG 64 HD3 0.02 -0.14 0.09 -0.04 3.22 3.15 2d87A17 GLN 65 H 0.07 0.13 0.05 -0.55 8.47 8.17 2d87A17 GLN 65 HA 0.07 0.01 0.32 -0.75 4.36 4.01 2d87A17 GLN 65 HB2 0.05 -0.01 0.14 -0.04 2.15 2.29 2d87A17 GLN 65 HB3 0.06 0.07 0.02 -0.04 2.02 2.13 2d87A17 GLN 65 HG2 0.05 0.07 -0.01 -0.04 2.40 2.47 2d87A17 GLN 65 HG3 0.06 -0.02 0.02 -0.04 2.39 2.42 2d87A17 GLN 65 HE21 0.04 0.05 -0.00 -0.04 6.97 7.01 2d87A17 GLN 65 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 2d87A17 ASN 66 H 0.13 0.16 -0.59 -0.55 8.53 7.68 2d87A17 ASN 66 HA 0.10 0.01 0.27 -0.75 4.76 4.39 2d87A17 ASN 66 HB2 0.23 0.20 0.07 -0.04 2.88 3.34 2d87A17 ASN 66 HB3 0.11 -0.24 -0.24 -0.04 2.79 2.37 2d87A17 ASN 66 HD21 0.03 0.43 0.13 -0.04 7.03 7.57 2d87A17 ASN 66 HD22 0.08 -0.18 -0.02 -0.04 7.74 7.58 2d87A17 PHE 67 H 0.40 0.33 -0.24 -0.55 8.34 8.28 2d87A17 PHE 67 HA -0.16 0.03 0.44 -0.75 4.62 4.18 2d87A17 PHE 67 HB2 0.08 0.13 0.26 -0.04 3.15 3.57 2d87A17 PHE 67 HB3 0.18 -0.13 0.01 -0.04 3.06 3.09 2d87A17 PHE 67 HD2 0.07 0.03 0.02 -0.04 7.28 7.35 2d87A17 PHE 67 HE2 0.23 0.11 -0.29 -0.04 7.38 7.39 2d87A17 PHE 67 HZ 0.31 -0.12 -0.35 -0.04 7.32 7.12 2d87A17 GLU 68 H 0.25 0.38 -0.01 -0.55 8.60 8.67 2d87A17 GLU 68 HA 0.29 -0.03 0.34 -0.75 4.29 4.13 2d87A17 GLU 68 HB2 0.09 0.00 0.03 -0.04 2.09 2.17 2d87A17 GLU 68 HB3 0.07 0.03 -0.01 -0.04 1.99 2.03 2d87A17 GLU 68 HG2 0.13 -0.01 0.01 -0.04 2.34 2.43 2d87A17 GLU 68 HG3 0.06 -0.02 -0.11 -0.04 2.34 2.22 2d87A17 VAL 69 H 0.06 0.51 -0.14 -0.55 8.24 8.12 2d87A17 VAL 69 HA -0.04 -0.05 0.33 -0.75 4.13 3.61 2d87A17 VAL 69 HB 0.04 0.13 0.07 -0.04 2.12 2.32 2d87A17 VAL 69 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.83 2d87A17 VAL 69 HG23 0.08 -0.08 0.03 -0.04 0.95 0.94 2d87A17 ALA 70 H -0.14 0.43 -0.28 -0.55 8.40 7.87 2d87A17 ALA 70 HA -0.38 -0.01 0.30 -0.75 4.34 3.51 2d87A17 ALA 70 HB3 -0.34 0.01 0.03 -0.04 1.41 1.07 2d87A17 PHE 71 H -0.22 0.55 -0.22 -0.55 8.34 7.90 2d87A17 PHE 71 HA -0.11 0.00 0.47 -0.75 4.62 4.23 2d87A17 PHE 71 HB2 -0.09 0.09 0.23 -0.04 3.15 3.34 2d87A17 PHE 71 HB3 -0.07 -0.04 0.02 -0.04 3.06 2.93 2d87A17 PHE 71 HD2 -0.06 -0.01 -0.19 -0.04 7.28 6.99 2d87A17 PHE 71 HE2 -0.49 -0.09 -0.05 -0.04 7.38 6.71 2d87A17 PHE 71 HZ -0.53 -0.08 -0.04 -0.04 7.32 6.63 2d87A17 SER 72 H 0.09 0.56 0.13 -0.55 8.46 8.68 2d87A17 SER 72 HA 0.01 -0.02 0.33 -0.75 4.49 4.06 2d87A17 SER 72 HB2 0.01 -0.06 0.06 -0.04 3.95 3.93 2d87A17 SER 72 HB3 -0.04 0.03 0.08 -0.04 3.93 3.96 2d87A17 SER 73 H -0.17 0.60 -0.09 -0.55 8.46 8.25 2d87A17 SER 73 HA -0.14 0.02 0.27 -0.75 4.49 3.88 2d87A17 SER 73 HB2 -0.56 0.12 0.00 -0.04 3.95 3.47 2d87A17 SER 73 HB3 -0.38 -0.03 -0.12 -0.04 3.93 3.36 2d87A17 ALA 74 H -0.08 0.40 -0.54 -0.55 8.40 7.62 2d87A17 ALA 74 HA 0.22 0.03 0.53 -0.75 4.34 4.36 2d87A17 ALA 74 HB3 -0.00 0.03 0.16 -0.04 1.41 1.55 2d87A17 GLU 75 H 0.03 0.56 0.16 -0.55 8.60 8.80 2d87A17 GLU 75 HA 0.06 -0.33 0.44 -0.75 4.29 3.71 2d87A17 GLU 75 HB2 0.04 0.05 0.11 -0.04 2.09 2.24 2d87A17 GLU 75 HB3 -0.00 0.09 0.06 -0.04 1.99 2.09 2d87A17 GLU 75 HG2 -0.00 0.07 -0.02 -0.04 2.34 2.34 2d87A17 GLU 75 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.24 2d87A17 THR 76 H -0.13 0.38 -1.04 -0.55 8.28 6.94 2d87A17 THR 76 HA -0.12 -0.04 0.31 -0.75 4.39 3.78 2d87A17 THR 76 HB -0.80 0.02 0.21 -0.04 4.32 3.71 2d87A17 THR 76 HG23 -0.22 -0.03 -0.03 -0.04 1.22 0.90 2d87A17 HIS 77 H -0.55 0.23 0.09 -0.55 8.41 7.63 2d87A17 HIS 77 HA -0.06 0.22 0.93 -0.75 4.63 4.96 2d87A17 HIS 77 HB2 -0.17 0.01 0.00 -0.04 3.26 3.07 2d87A17 HIS 77 HB3 -0.11 -0.00 0.03 -0.04 3.20 3.07 2d87A17 HIS 77 HD2 -0.57 -0.05 0.18 -0.04 6.97 6.48 2d87A17 HIS 77 HE1 -0.06 -0.11 0.04 -0.04 7.75 7.58 2d87A17 ALA 78 H 0.14 0.39 0.18 -0.55 8.40 8.57 2d87A17 ALA 78 HA 0.06 0.13 0.53 -0.75 4.34 4.31 2d87A17 ALA 78 HB3 0.26 -0.03 -0.03 -0.04 1.41 1.57 2d87A17 ASP 79 H 0.06 0.13 -0.16 -0.55 8.40 7.88 2d87A17 ASP 79 HA 0.03 0.06 0.33 -0.75 4.63 4.30 2d87A17 ASP 79 HB2 0.02 0.07 -0.39 -0.04 2.71 2.38 2d87A17 ASP 79 HB3 0.02 0.08 0.17 -0.04 2.70 2.93 2d87A17 CYS 80 H 0.13 -0.04 -0.25 -0.55 8.50 7.79 2d87A17 CYS 80 HA 0.08 0.22 0.46 -0.75 4.58 4.59 2d87A17 CYS 80 HB2 0.37 0.03 -0.09 -0.04 2.97 3.23 2d87A17 CYS 80 HB3 0.12 -0.08 -0.02 -0.04 2.97 2.95 2d87A17 PRO 81 HA 0.00 0.05 0.39 -0.51 4.44 4.37 2d87A17 PRO 81 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.23 2d87A17 PRO 81 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 2d87A17 PRO 81 HG2 -0.00 -0.06 0.10 -0.04 2.03 2.02 2d87A17 PRO 81 HG3 -0.00 0.06 0.07 -0.04 2.03 2.13 2d87A17 PRO 81 HD2 0.02 0.02 0.14 -0.04 3.68 3.82 2d87A17 PRO 81 HD3 0.02 0.32 0.22 -0.04 3.65 4.17 2d87A17 GLN 82 H -0.02 0.19 0.18 -0.55 8.47 8.27 2d87A17 GLN 82 HA 0.01 -0.06 0.32 -0.75 4.36 3.88 2d87A17 GLN 82 HB2 -0.14 0.01 0.12 -0.04 2.15 2.10 2d87A17 GLN 82 HB3 -0.37 0.01 -0.06 -0.04 2.02 1.56 2d87A17 GLN 82 HG2 -0.24 -0.05 0.02 -0.04 2.40 2.09 2d87A17 GLN 82 HG3 -0.16 -0.02 0.02 -0.04 2.39 2.19 2d87A17 GLN 82 HE21 0.07 -0.12 -0.18 -0.04 6.97 6.70 2d87A17 GLN 82 HE22 0.02 0.05 -0.02 -0.04 7.69 7.70 2d87A17 LEU 83 H 0.10 0.01 0.21 -0.55 8.37 8.14 2d87A17 LEU 83 HA -0.02 0.22 0.78 -0.75 4.35 4.58 2d87A17 LEU 83 HB2 0.16 -0.13 0.11 -0.04 1.64 1.73 2d87A17 LEU 83 HB3 0.04 -0.01 0.02 -0.04 1.64 1.64 2d87A17 LEU 83 HG 0.12 0.22 0.07 -0.04 1.64 2.01 2d87A17 LEU 83 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 2d87A17 LEU 83 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 2d87A17 LEU 84 H -0.06 0.03 0.10 -0.55 8.37 7.90 2d87A17 LEU 84 HA -0.05 0.09 0.52 -0.75 4.35 4.15 2d87A17 LEU 84 HB2 0.04 0.00 0.05 -0.04 1.64 1.69 2d87A17 LEU 84 HB3 0.05 0.02 -0.07 -0.04 1.64 1.60 2d87A17 LEU 84 HG 0.04 -0.04 -0.03 -0.04 1.64 1.58 2d87A17 LEU 84 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.81 2d87A17 LEU 84 HD23 0.07 0.00 -0.10 -0.04 0.89 0.82 2d87A17 ASP 85 H -0.08 0.19 0.09 -0.55 8.40 8.04 2d87A17 ASP 85 HA -0.18 0.20 0.65 -0.75 4.63 4.53 2d87A17 ASP 85 HB2 -0.08 -0.09 0.22 -0.04 2.71 2.73 2d87A17 ASP 85 HB3 -0.09 0.03 0.07 -0.04 2.70 2.67 2d87A17 THR 86 H -0.20 0.42 0.05 -0.55 8.28 7.99 2d87A17 THR 86 HA -0.17 0.09 0.29 -0.75 4.39 3.84 2d87A17 THR 86 HB -0.04 -0.04 0.11 -0.04 4.32 4.31 2d87A17 THR 86 HG23 -0.04 0.00 -0.01 -0.04 1.22 1.13 2d87A17 GLU 87 H -0.09 0.10 -0.24 -0.55 8.60 7.83 2d87A17 GLU 87 HA -0.07 0.05 0.34 -0.75 4.29 3.86 2d87A17 GLU 87 HB2 -0.06 -0.04 0.03 -0.04 2.09 1.97 2d87A17 GLU 87 HB3 -0.05 0.07 -0.03 -0.04 1.99 1.94 2d87A17 GLU 87 HG2 -0.05 -0.07 0.05 -0.04 2.34 2.23 2d87A17 GLU 87 HG3 -0.04 0.06 0.02 -0.04 2.34 2.33 2d87A17 ASP 88 H -0.08 0.28 -0.24 -0.55 8.40 7.82 2d87A17 ASP 88 HA -0.05 0.08 0.58 -0.75 4.63 4.49 2d87A17 ASP 88 HB2 -0.06 0.03 0.13 -0.04 2.71 2.76 2d87A17 ASP 88 HB3 -0.04 -0.02 0.06 -0.04 2.70 2.66 2d87A17 MET 89 H -0.12 0.44 -0.13 -0.55 8.47 8.12 2d87A17 MET 89 HA -0.06 -0.03 0.34 -0.75 4.52 4.02 2d87A17 MET 89 HB2 -0.45 0.05 0.11 -0.04 2.15 1.82 2d87A17 MET 89 HB3 -0.29 0.03 -0.07 -0.04 2.03 1.66 2d87A17 MET 89 HG2 -0.07 0.06 -0.43 -0.04 2.63 2.14 2d87A17 MET 89 HG3 0.00 -0.06 -0.35 -0.04 2.56 2.11 2d87A17 MET 89 HE3 0.40 0.01 -0.09 -0.04 2.10 2.38 2d87A17 VAL 90 H -0.22 0.63 -0.07 -0.55 8.24 8.03 2d87A17 VAL 90 HA -0.16 0.11 0.31 -0.75 4.13 3.63 2d87A17 VAL 90 HB -0.09 0.05 0.10 -0.04 2.12 2.14 2d87A17 VAL 90 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 2d87A17 VAL 90 HG23 -0.15 -0.06 -0.12 -0.04 0.95 0.58 2d87A17 ARG 91 H -0.06 0.19 -0.15 -0.55 8.46 7.88 2d87A17 ARG 91 HA -0.02 0.01 0.34 -0.75 4.34 3.92 2d87A17 ARG 91 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.80 2d87A17 ARG 91 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.80 2d87A17 ARG 91 HG2 -0.04 0.14 0.19 -0.04 1.67 1.92 2d87A17 ARG 91 HG3 -0.03 0.09 0.08 -0.04 1.67 1.77 2d87A17 ARG 91 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.17 2d87A17 ARG 91 HD3 -0.03 -0.08 0.05 -0.04 3.22 3.12 2d87A17 LEU 92 H -0.03 0.39 -0.34 -0.55 8.37 7.84 2d87A17 LEU 92 HA 0.01 -0.14 0.40 -0.75 4.35 3.87 2d87A17 LEU 92 HB2 -0.01 0.13 0.20 -0.04 1.64 1.92 2d87A17 LEU 92 HB3 0.03 -0.08 -0.06 -0.04 1.64 1.48 2d87A17 LEU 92 HG -0.01 0.06 0.10 -0.04 1.64 1.74 2d87A17 LEU 92 HD13 -0.01 -0.09 -0.21 -0.04 0.93 0.58 2d87A17 LEU 92 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 2d87A17 ARG 93 H 0.02 0.05 0.27 -0.55 8.46 8.25 2d87A17 ARG 93 HA 0.04 0.10 0.38 -0.75 4.34 4.11 2d87A17 ARG 93 HB2 0.04 -0.09 0.15 -0.04 1.90 1.96 2d87A17 ARG 93 HB3 0.05 -0.03 0.04 -0.04 1.80 1.81 2d87A17 ARG 93 HG2 0.02 0.09 0.17 -0.04 1.67 1.91 2d87A17 ARG 93 HG3 0.03 -0.05 0.09 -0.04 1.67 1.69 2d87A17 ARG 93 HD2 0.03 -0.05 0.06 -0.04 3.22 3.21 2d87A17 ARG 93 HD3 0.03 0.05 0.11 -0.04 3.22 3.37 2d87A17 GLU 94 H 0.06 0.00 -0.56 -0.55 8.60 7.56 2d87A17 GLU 94 HA 0.13 0.14 0.56 -0.75 4.29 4.37 2d87A17 GLU 94 HB2 0.15 0.24 -0.04 -0.04 2.09 2.40 2d87A17 GLU 94 HB3 0.10 0.11 -0.16 -0.04 1.99 2.00 2d87A17 GLU 94 HG2 0.10 -0.04 -0.18 -0.04 2.34 2.18 2d87A17 GLU 94 HG3 0.08 -0.09 -0.14 -0.04 2.34 2.15 2d87A17 PRO 95 HA 0.11 0.01 0.47 -0.51 4.44 4.52 2d87A17 PRO 95 HB2 0.21 -0.04 -0.04 -0.04 2.28 2.37 2d87A17 PRO 95 HB3 0.26 0.04 0.05 -0.04 2.02 2.32 2d87A17 PRO 95 HG2 0.31 0.02 0.07 -0.04 2.03 2.39 2d87A17 PRO 95 HG3 0.42 -0.07 0.01 -0.04 2.03 2.35 2d87A17 PRO 95 HD2 0.23 0.25 0.41 -0.04 3.68 4.53 2d87A17 PRO 95 HD3 0.24 0.24 0.19 -0.04 3.65 4.28 2d87A17 ASP 96 H 0.06 0.16 0.23 -0.55 8.40 8.30 2d87A17 ASP 96 HA 0.09 0.06 0.43 -0.75 4.63 4.46 2d87A17 ASP 96 HB2 -0.09 -0.12 0.16 -0.04 2.71 2.61 2d87A17 ASP 96 HB3 -0.10 0.01 0.12 -0.04 2.70 2.68 2d87A17 TRP 97 H 0.33 0.17 0.31 -0.55 7.97 8.24 2d87A17 TRP 97 HA 0.16 0.14 0.52 -0.75 4.62 4.69 2d87A17 TRP 97 HB2 0.23 -0.09 0.13 -0.04 3.23 3.46 2d87A17 TRP 97 HB3 0.16 0.08 0.20 -0.04 3.23 3.63 2d87A17 TRP 97 HD1 0.07 0.04 0.07 -0.04 7.22 7.37 2d87A17 TRP 97 HE1 0.03 0.05 0.01 -0.04 10.20 10.26 2d87A17 TRP 97 HE3 0.04 -0.08 -0.31 -0.04 7.59 7.20 2d87A17 TRP 97 HZ2 -0.02 0.04 -0.00 -0.04 7.44 7.41 2d87A17 TRP 97 HZ3 -0.39 0.01 -0.05 -0.04 7.13 6.66 2d87A17 TRP 97 HH2 -0.14 0.03 -0.01 -0.04 7.19 7.03 2d87A17 LYS 98 H -1.46 0.09 -0.19 -0.55 8.42 6.30 2d87A17 LYS 98 HA -2.04 0.05 0.31 -0.75 4.32 1.89 2d87A17 LYS 98 HB2 -0.53 -0.04 0.01 -0.04 1.87 1.27 2d87A17 LYS 98 HB3 -0.60 0.07 0.00 -0.04 1.79 1.22 2d87A17 LYS 98 HG2 -1.73 -0.09 0.08 -0.04 1.46 -0.32 2d87A17 LYS 98 HG3 -0.50 0.05 0.03 -0.04 1.46 1.00 2d87A17 LYS 98 HD2 -1.33 -0.00 0.04 -0.04 1.69 0.36 2d87A17 LYS 98 HD3 -0.24 0.01 0.02 -0.04 1.68 1.43 2d87A17 LYS 98 HE2 -0.30 0.01 0.00 -0.04 2.99 2.67 2d87A17 LYS 98 HE3 -0.15 0.02 0.01 -0.04 2.99 2.83 2d87A17 CYS 99 H -0.22 0.23 -0.41 -0.55 8.50 7.55 2d87A17 CYS 99 HA -0.06 0.12 0.60 -0.75 4.58 4.49 2d87A17 CYS 99 HB2 -0.02 0.06 0.12 -0.04 2.97 3.09 2d87A17 CYS 99 HB3 -0.00 -0.03 -0.05 -0.04 2.97 2.85 2d87A17 VAL 100 H 0.04 0.46 0.03 -0.55 8.24 8.22 2d87A17 VAL 100 HA 0.05 -0.05 0.32 -0.75 4.13 3.69 2d87A17 VAL 100 HB 0.19 0.04 0.17 -0.04 2.12 2.48 2d87A17 VAL 100 HG13 -0.24 -0.03 -0.14 -0.04 0.97 0.52 2d87A17 VAL 100 HG23 0.14 0.05 -0.19 -0.04 0.95 0.92 2d87A17 TYR 101 H 0.20 0.62 -0.12 -0.55 8.29 8.43 2d87A17 TYR 101 HA -0.40 -0.04 0.30 -0.75 4.56 3.67 2d87A17 TYR 101 HB2 0.06 -0.08 0.05 -0.04 3.06 3.05 2d87A17 TYR 101 HB3 0.17 0.18 0.00 -0.04 2.98 3.29 2d87A17 TYR 101 HD2 -0.07 0.04 -0.10 -0.04 7.15 6.99 2d87A17 TYR 101 HE2 -0.00 -0.04 -0.11 -0.04 6.85 6.65 2d87A17 THR 102 H 0.13 0.37 -0.36 -0.55 8.28 7.88 2d87A17 THR 102 HA -0.11 -0.01 0.40 -0.75 4.39 3.91 2d87A17 THR 102 HB 0.04 0.04 0.20 -0.04 4.32 4.56 2d87A17 THR 102 HG23 0.01 -0.02 0.01 -0.04 1.22 1.17 2d87A17 TYR 103 H 0.11 0.43 -0.03 -0.55 8.29 8.25 2d87A17 TYR 103 HA 0.01 0.01 0.40 -0.75 4.56 4.23 2d87A17 TYR 103 HB2 0.03 -0.07 0.12 -0.04 3.06 3.09 2d87A17 TYR 103 HB3 -0.01 0.08 0.17 -0.04 2.98 3.19 2d87A17 TYR 103 HD2 0.07 -0.04 -0.08 -0.04 7.15 7.06 2d87A17 TYR 103 HE2 0.06 0.03 -0.08 -0.04 6.85 6.81 2d87A17 ILE 104 H 0.06 0.45 -0.07 -0.55 8.25 8.14 2d87A17 ILE 104 HA 0.19 0.00 0.30 -0.75 4.18 3.92 2d87A17 ILE 104 HB -0.22 0.14 0.02 -0.04 1.89 1.79 2d87A17 ILE 104 HG12 -0.13 0.04 -0.00 -0.04 1.49 1.37 2d87A17 ILE 104 HG13 -0.15 -0.06 -0.09 -0.04 1.21 0.87 2d87A17 ILE 104 HG23 0.20 -0.00 -0.06 -0.04 0.93 1.02 2d87A17 ILE 104 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.76 2d87A17 GLN 105 H -0.23 0.36 -0.70 -0.55 8.47 7.36 2d87A17 GLN 105 HA -0.21 0.03 0.58 -0.75 4.36 4.00 2d87A17 GLN 105 HB2 -0.58 -0.01 0.08 -0.04 2.15 1.59 2d87A17 GLN 105 HB3 -0.25 0.16 0.22 -0.04 2.02 2.11 2d87A17 GLN 105 HG2 -0.14 -0.04 -0.03 -0.04 2.40 2.15 2d87A17 GLN 105 HG3 -0.13 0.01 -0.13 -0.04 2.39 2.10 2d87A17 GLN 105 HE21 -0.21 0.02 0.04 -0.04 6.97 6.77 2d87A17 GLN 105 HE22 -0.39 -0.03 -0.02 -0.04 7.69 7.21 2d87A17 GLU 106 H -0.11 0.71 0.24 -0.55 8.60 8.89 2d87A17 GLU 106 HA -0.05 0.02 0.41 -0.75 4.29 3.92 2d87A17 GLU 106 HB2 -0.07 0.01 0.13 -0.04 2.09 2.12 2d87A17 GLU 106 HB3 -0.17 -0.02 0.15 -0.04 1.99 1.92 2d87A17 GLU 106 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 2d87A17 GLU 106 HG3 -0.03 -0.00 -0.07 -0.04 2.34 2.20 2d87A17 PHE 107 H -0.06 0.64 -0.08 -0.55 8.34 8.28 2d87A17 PHE 107 HA -0.11 0.04 0.45 -0.75 4.62 4.24 2d87A17 PHE 107 HB2 -0.37 0.01 0.03 -0.04 3.15 2.77 2d87A17 PHE 107 HB3 -0.01 0.08 -0.04 -0.04 3.06 3.06 2d87A17 PHE 107 HD2 0.12 0.01 -0.05 -0.04 7.28 7.31 2d87A17 PHE 107 HE2 0.40 0.01 -0.05 -0.04 7.38 7.70 2d87A17 PHE 107 HZ 0.44 0.04 0.02 -0.04 7.32 7.77 2d87A17 TYR 108 H 0.07 0.34 -0.37 -0.55 8.29 7.78 2d87A17 TYR 108 HA -0.32 -0.02 0.37 -0.75 4.56 3.84 2d87A17 TYR 108 HB2 -0.32 0.21 0.25 -0.04 3.06 3.16 2d87A17 TYR 108 HB3 -0.24 0.13 0.16 -0.04 2.98 2.99 2d87A17 TYR 108 HD2 -0.78 0.03 -0.06 -0.04 7.15 6.30 2d87A17 TYR 108 HE2 -0.85 -0.01 -0.00 -0.04 6.85 5.95 2d87A17 ARG 109 H -0.06 0.28 -0.90 -0.55 8.46 7.23 2d87A17 ARG 109 HA -0.08 0.09 0.73 -0.75 4.34 4.32 2d87A17 ARG 109 HB2 -0.03 0.02 0.08 -0.04 1.90 1.93 2d87A17 ARG 109 HB3 -0.05 0.15 0.12 -0.04 1.80 1.97 2d87A17 ARG 109 HG2 -0.04 0.02 -0.04 -0.04 1.67 1.57 2d87A17 ARG 109 HG3 -0.04 -0.04 0.10 -0.04 1.67 1.66 2d87A17 ARG 109 HD2 -0.03 0.00 0.01 -0.04 3.22 3.16 2d87A17 ARG 109 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.14 2d87A17 CYS 110 H -0.17 0.29 0.08 -0.55 8.50 8.15 2d87A17 CYS 110 HA -0.11 0.11 0.53 -0.75 4.58 4.36 2d87A17 CYS 110 HB2 -0.07 0.11 0.09 -0.04 2.97 3.06 2d87A17 CYS 110 HB3 -0.06 0.02 0.15 -0.04 2.97 3.03 2d87A17 LEU 111 H -0.45 0.56 -0.01 -0.55 8.37 7.93 2d87A17 LEU 111 HA -0.26 0.06 0.41 -0.75 4.35 3.81 2d87A17 LEU 111 HB2 -0.52 0.05 0.06 -0.04 1.64 1.20 2d87A17 LEU 111 HB3 -0.42 -0.06 -0.02 -0.04 1.64 1.10 2d87A17 LEU 111 HG -0.90 0.23 -0.00 -0.04 1.64 0.93 2d87A17 LEU 111 HD13 -0.68 0.00 -0.08 -0.04 0.93 0.13 2d87A17 LEU 111 HD23 -0.62 -0.01 -0.01 -0.04 0.89 0.21 2d87A17 VAL 112 H -0.36 0.29 -0.26 -0.55 8.24 7.36 2d87A17 VAL 112 HA -0.22 0.08 0.37 -0.75 4.13 3.61 2d87A17 VAL 112 HB -0.17 0.12 0.10 -0.04 2.12 2.13 2d87A17 VAL 112 HG13 -0.11 -0.02 0.03 -0.04 0.97 0.83 2d87A17 VAL 112 HG23 -0.38 0.01 0.21 -0.04 0.95 0.75 2d87A17 GLN 113 H -0.14 0.24 -0.62 -0.55 8.47 7.41 2d87A17 GLN 113 HA -0.06 0.01 0.42 -0.75 4.36 3.97 2d87A17 GLN 113 HB2 -0.07 0.19 0.22 -0.04 2.15 2.45 2d87A17 GLN 113 HB3 -0.05 -0.04 0.04 -0.04 2.02 1.93 2d87A17 GLN 113 HG2 -0.05 -0.07 0.05 -0.04 2.40 2.28 2d87A17 GLN 113 HG3 -0.08 0.26 0.17 -0.04 2.39 2.70 2d87A17 GLN 113 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.89 2d87A17 GLN 113 HE22 -0.03 -0.05 -0.01 -0.04 7.69 7.56 2d87A17 LYS 114 H -0.08 0.36 0.07 -0.55 8.42 8.22 2d87A17 LYS 114 HA -0.02 0.02 0.39 -0.75 4.32 3.95 2d87A17 LYS 114 HB2 -0.02 0.02 0.19 -0.04 1.87 2.01 2d87A17 LYS 114 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.72 2d87A17 LYS 114 HG2 0.07 -0.06 -0.01 -0.04 1.46 1.42 2d87A17 LYS 114 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 2d87A17 LYS 114 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2d87A17 LYS 114 HD3 -0.03 -0.09 0.06 -0.04 1.68 1.59 2d87A17 LYS 114 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.81 2d87A17 LYS 114 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 2d87A17 GLY 115 H -0.09 0.36 -0.54 -0.55 8.43 7.61 2d87A17 GLY 115 HA2 -0.07 0.07 0.16 -0.51 4.01 3.66 2d87A17 GLY 115 HA3 -0.05 0.16 0.78 -0.51 4.01 4.39 2d87A17 LEU 116 H -0.14 0.30 -0.05 -0.55 8.37 7.94 2d87A17 LEU 116 HA -0.10 0.19 0.59 -0.75 4.35 4.27 2d87A17 LEU 116 HB2 -0.26 -0.10 0.03 -0.04 1.64 1.27 2d87A17 LEU 116 HB3 -0.25 0.02 -0.02 -0.04 1.64 1.34 2d87A17 LEU 116 HG -0.14 -0.00 -0.13 -0.04 1.64 1.32 2d87A17 LEU 116 HD13 -0.62 -0.00 -0.04 -0.04 0.93 0.23 2d87A17 LEU 116 HD23 -0.21 0.03 -0.02 -0.04 0.89 0.65 2d87A17 VAL 117 H -0.20 0.08 -0.32 -0.55 8.24 7.26 2d87A17 VAL 117 HA -0.06 0.22 0.85 -0.75 4.13 4.39 2d87A17 VAL 117 HB -0.52 -0.06 0.09 -0.04 2.12 1.59 2d87A17 VAL 117 HG13 -0.43 -0.00 -0.10 -0.04 0.97 0.39 2d87A17 VAL 117 HG23 -0.09 0.00 -0.28 -0.04 0.95 0.54 2d87A17 LYS 118 H -0.04 0.34 -0.02 -0.55 8.42 8.15 2d87A17 LYS 118 HA -0.06 0.09 0.65 -0.75 4.32 4.24 2d87A17 LYS 118 HB2 -0.07 0.13 -0.30 -0.04 1.87 1.59 2d87A17 LYS 118 HB3 -0.04 0.05 -0.04 -0.04 1.79 1.72 2d87A17 LYS 118 HG2 -0.03 -0.40 0.00 -0.04 1.46 0.99 2d87A17 LYS 118 HG3 -0.05 0.08 0.08 -0.04 1.46 1.53 2d87A17 LYS 118 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2d87A17 LYS 118 HD3 -0.04 0.15 -0.02 -0.04 1.68 1.73 2d87A17 LYS 118 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.95 2d87A17 LYS 118 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.91 2d87A17 THR 119 H -0.01 0.17 0.12 -0.55 8.28 8.01 2d87A17 THR 119 HA 0.01 0.27 0.87 -0.75 4.39 4.79 2d87A17 THR 119 HB 0.02 0.03 0.18 -0.04 4.32 4.51 2d87A17 THR 119 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.01 2d87A17 LYS 120 H -0.01 0.13 -0.09 -0.55 8.42 7.89 2d87A17 LYS 120 HA -0.01 0.04 0.27 -0.75 4.32 3.87 2d87A17 LYS 120 HB2 -0.00 -0.02 -0.19 -0.04 1.87 1.62 2d87A17 LYS 120 HB3 0.00 0.22 0.19 -0.04 1.79 2.16 2d87A17 LYS 120 HG2 -0.00 -0.01 0.19 -0.04 1.46 1.60 2d87A17 LYS 120 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.49 2d87A17 LYS 120 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 2d87A17 LYS 120 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2d87A17 LYS 120 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2d87A17 LYS 120 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.98 2d87A17 LYS 121 H -0.01 -0.02 -0.26 -0.55 8.42 7.58 2d87A17 LYS 121 HA -0.00 0.12 0.69 -0.75 4.32 4.37 2d87A17 LYS 121 HB2 0.01 -0.01 -0.15 -0.04 1.87 1.67 2d87A17 LYS 121 HB3 0.00 -0.02 -0.10 -0.04 1.79 1.63 2d87A17 LYS 121 HG2 0.00 0.29 -0.14 -0.04 1.46 1.57 2d87A17 LYS 121 HG3 0.01 -0.04 -0.07 -0.04 1.46 1.32 2d87A17 LYS 121 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 2d87A17 LYS 121 HD3 0.00 -0.02 0.12 -0.04 1.68 1.74 2d87A17 LYS 121 HE2 0.00 0.12 0.09 -0.04 2.99 3.16 2d87A17 LYS 121 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2d87A17 SER 122 H -0.01 0.22 0.13 -0.55 8.46 8.26 2d87A17 SER 122 HA -0.01 0.18 0.90 -0.75 4.49 4.81 2d87A17 SER 122 HB2 -0.02 0.04 0.00 -0.04 3.95 3.94 2d87A17 SER 122 HB3 -0.02 -0.02 -0.13 -0.04 3.93 3.72 2d87A17 SER 123 H -0.00 0.16 0.07 -0.55 8.46 8.14 2d87A17 SER 123 HA -0.00 0.05 0.61 -0.75 4.49 4.39 2d87A17 SER 123 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 2d87A17 SER 123 HB3 -0.01 0.02 0.18 -0.04 3.93 4.09 2d87A17 GLY 124 H -0.00 0.19 0.19 -0.55 8.43 8.26 2d87A17 GLY 124 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 2d87A17 GLY 124 HA3 -0.01 0.06 0.37 -0.51 4.01 3.93 2d87A17 PRO 125 HA -0.01 0.02 0.40 -0.51 4.44 4.34 2d87A17 PRO 125 HB2 -0.01 0.10 -0.11 -0.04 2.28 2.22 2d87A17 PRO 125 HB3 -0.01 0.00 0.06 -0.04 2.02 2.04 2d87A17 PRO 125 HG2 -0.01 0.03 0.05 -0.04 2.03 2.05 2d87A17 PRO 125 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2d87A17 PRO 125 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 2d87A17 PRO 125 HD3 -0.01 0.08 0.16 -0.04 3.65 3.84 2d87A17 SER 126 H -0.01 0.08 0.10 -0.55 8.46 8.08 2d87A17 SER 126 HA -0.02 0.00 0.35 -0.75 4.49 4.08 2d87A17 SER 126 HB2 -0.02 0.09 0.03 -0.04 3.95 4.01 2d87A17 SER 126 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.96 2d87A17 SER 127 H -0.02 0.09 0.23 -0.55 8.46 8.21 2d87A17 SER 127 HA -0.01 -0.04 0.34 -0.75 4.49 4.03 2d87A17 SER 127 HB2 -0.02 0.01 0.08 -0.04 3.95 3.98 2d87A17 SER 127 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 2d87A17 GLY 128 H -0.01 0.03 0.09 -0.55 8.43 7.99 2d87A17 GLY 128 HA2 -0.01 -0.00 0.17 -0.51 4.01 3.65 2d87A17 GLY 128 HA3 -0.01 0.29 0.75 -0.51 4.01 4.53