============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 10 1.000 -1.827 3.522 -22.705 -99.200 -91.000 PHE 21 1.000 -7.251 3.035 -35.809 -99.200 -91.000 TYR 28 0.840 0.943 -1.004 -36.168 -99.200 -91.000 TYR 29 0.840 -7.199 -1.613 -33.517 -99.200 -91.000 TYR 33 0.840 -7.007 -7.617 -32.019 -99.200 -91.000 TRP 34 1.040 -0.726 -8.083 -30.373 -99.200 -91.000 TRP6 34 1.020 1.337 -7.806 -29.176 -99.200 -91.000 PHE 36 1.000 -2.838 -0.091 -31.564 -99.200 -91.000 TYR 41 0.840 -9.142 5.445 -13.097 -99.200 -91.000 TYR 42 0.840 -9.581 12.515 -17.891 -99.200 -91.000 PHE 71 1.000 1.624 7.665 -25.252 -99.200 -91.000 HIS 81 0.900 1.712 0.947 -31.189 -99.200 -91.000 TRP 86 1.040 -0.350 9.968 -29.709 -99.200 -91.000 TRP6 86 1.020 -1.051 10.362 -27.447 -99.200 -91.000 HIS 97 0.900 -21.419 9.077 -21.020 -99.200 -91.000 PHE 100 1.000 -20.893 17.951 -15.180 -99.200 -91.000 TRP 101 1.040 -20.619 17.983 -20.314 -99.200 -91.000 TRP6 101 1.020 -19.451 16.396 -21.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i17A9 ARG 1 HA 0.01 -0.08 0.17 -0.75 4.34 3.69 1i17A9 ARG 1 HB2 0.04 0.05 -0.01 -0.04 1.90 1.94 1i17A9 ARG 1 HB3 0.04 -0.02 0.03 -0.04 1.80 1.80 1i17A9 ARG 1 HG2 0.03 -0.04 -0.03 -0.04 1.67 1.59 1i17A9 ARG 1 HG3 0.03 -0.01 -0.34 -0.04 1.67 1.30 1i17A9 ARG 1 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 1i17A9 ARG 1 HD3 0.08 0.09 -0.02 -0.04 3.22 3.32 1i17A9 VAL 2 H -0.01 0.11 0.04 -0.55 8.24 7.84 1i17A9 VAL 2 HA -0.01 0.09 0.67 -0.75 4.13 4.13 1i17A9 VAL 2 HB -0.02 0.05 0.08 -0.04 2.12 2.19 1i17A9 VAL 2 HG13 -0.05 -0.02 -0.02 -0.04 0.97 0.84 1i17A9 VAL 2 HG23 -0.02 -0.05 0.01 -0.04 0.95 0.85 1i17A9 ALA 3 H -0.01 0.17 0.15 -0.55 8.40 8.17 1i17A9 ALA 3 HA 0.00 0.14 0.34 -0.75 4.34 4.07 1i17A9 ALA 3 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1i17A9 GLU 4 H -0.02 0.04 -0.18 -0.55 8.60 7.89 1i17A9 GLU 4 HA -0.03 0.09 0.36 -0.75 4.29 3.96 1i17A9 GLU 4 HB2 -0.04 -0.02 -0.02 -0.04 2.09 1.98 1i17A9 GLU 4 HB3 -0.03 0.05 0.05 -0.04 1.99 2.02 1i17A9 GLU 4 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 1i17A9 GLU 4 HG3 -0.02 -0.08 0.05 -0.04 2.34 2.25 1i17A9 ASN 5 H -0.06 0.21 -0.72 -0.55 8.53 7.41 1i17A9 ASN 5 HA -0.12 0.16 0.62 -0.75 4.76 4.67 1i17A9 ASN 5 HB2 -0.18 -0.00 -0.17 -0.04 2.88 2.49 1i17A9 ASN 5 HB3 -0.24 -0.05 0.06 -0.04 2.79 2.52 1i17A9 ASN 5 HD21 -0.66 -0.04 0.02 -0.04 7.03 6.31 1i17A9 ASN 5 HD22 -1.92 -0.04 -0.03 -0.04 7.74 5.71 1i17A9 ARG 6 H -0.00 0.24 -0.10 -0.55 8.46 8.04 1i17A9 ARG 6 HA 0.10 0.10 0.62 -0.75 4.34 4.41 1i17A9 ARG 6 HB2 0.07 0.03 0.07 -0.04 1.90 2.03 1i17A9 ARG 6 HB3 0.04 -0.02 0.10 -0.04 1.80 1.88 1i17A9 ARG 6 HG2 0.01 0.14 0.09 -0.04 1.67 1.87 1i17A9 ARG 6 HG3 0.05 -0.09 -0.12 -0.04 1.67 1.46 1i17A9 ARG 6 HD2 0.03 -0.06 0.00 -0.04 3.22 3.15 1i17A9 ARG 6 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1i17A9 PRO 7 HA 0.21 0.04 0.39 -0.51 4.44 4.57 1i17A9 PRO 7 HB2 0.17 0.04 0.10 -0.04 2.28 2.55 1i17A9 PRO 7 HB3 0.06 -0.18 0.14 -0.04 2.02 2.00 1i17A9 PRO 7 HG2 0.04 0.06 0.10 -0.04 2.03 2.18 1i17A9 PRO 7 HG3 0.04 0.02 0.07 -0.04 2.03 2.11 1i17A9 PRO 7 HD2 0.11 0.10 0.19 -0.04 3.68 4.04 1i17A9 PRO 7 HD3 0.16 0.17 0.20 -0.04 3.65 4.14 1i17A9 GLY 8 H 0.26 0.66 0.39 -0.55 8.43 9.19 1i17A9 GLY 8 HA2 0.12 -0.06 0.17 -0.51 4.01 3.73 1i17A9 GLY 8 HA3 0.09 0.23 0.29 -0.51 4.01 4.11 1i17A9 ALA 9 H 0.20 0.39 0.01 -0.55 8.40 8.46 1i17A9 ALA 9 HA -0.08 -0.01 0.39 -0.75 4.34 3.88 1i17A9 ALA 9 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 1i17A9 PHE 10 H -0.10 0.10 0.22 -0.55 8.34 8.00 1i17A9 PHE 10 HA 0.06 0.10 0.61 -0.75 4.62 4.63 1i17A9 PHE 10 HB2 -0.01 -0.03 0.08 -0.04 3.15 3.15 1i17A9 PHE 10 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.00 1i17A9 PHE 10 HD2 -0.04 0.01 0.05 -0.04 7.28 7.25 1i17A9 PHE 10 HE2 -0.18 -0.04 0.02 -0.04 7.38 7.14 1i17A9 PHE 10 HZ -0.48 -0.04 0.01 -0.04 7.32 6.76 1i17A9 ILE 11 H 0.19 0.65 0.26 -0.55 8.25 8.80 1i17A9 ILE 11 HA 0.11 0.14 0.74 -0.75 4.18 4.42 1i17A9 ILE 11 HB 0.11 -0.15 -0.06 -0.04 1.89 1.75 1i17A9 ILE 11 HG12 0.11 0.09 -0.14 -0.04 1.49 1.51 1i17A9 ILE 11 HG13 0.17 0.02 -0.47 -0.04 1.21 0.90 1i17A9 ILE 11 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 1i17A9 ILE 11 HD13 0.16 -0.02 -0.23 -0.04 0.88 0.75 1i17A9 LYS 12 H 0.08 0.28 -0.02 -0.55 8.42 8.20 1i17A9 LYS 12 HA 0.06 0.00 0.90 -0.75 4.32 4.54 1i17A9 LYS 12 HB2 0.06 0.01 0.12 -0.04 1.87 2.02 1i17A9 LYS 12 HB3 0.06 0.13 0.06 -0.04 1.79 1.99 1i17A9 LYS 12 HG2 -0.02 0.10 -0.18 -0.04 1.46 1.32 1i17A9 LYS 12 HG3 0.06 -0.12 -0.34 -0.04 1.46 1.01 1i17A9 LYS 12 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.57 1i17A9 LYS 12 HD3 -0.02 0.20 -0.13 -0.04 1.68 1.68 1i17A9 LYS 12 HE2 -0.34 -0.05 -0.24 -0.04 2.99 2.32 1i17A9 LYS 12 HE3 0.03 -0.11 -0.08 -0.04 2.99 2.79 1i17A9 GLN 13 H 0.07 0.09 0.01 -0.55 8.47 8.10 1i17A9 GLN 13 HA 0.06 0.14 0.60 -0.75 4.36 4.40 1i17A9 GLN 13 HB2 0.06 -0.06 0.02 -0.04 2.15 2.13 1i17A9 GLN 13 HB3 0.05 0.07 -0.08 -0.04 2.02 2.01 1i17A9 GLN 13 HG2 0.04 0.05 -0.02 -0.04 2.40 2.43 1i17A9 GLN 13 HG3 0.06 -0.08 -0.11 -0.04 2.39 2.22 1i17A9 GLN 13 HE21 0.04 0.02 -0.04 -0.04 6.97 6.94 1i17A9 GLN 13 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 1i17A9 GLY 14 H 0.09 -0.09 -0.02 -0.55 8.43 7.87 1i17A9 GLY 14 HA2 0.17 0.09 0.22 -0.51 4.01 3.98 1i17A9 GLY 14 HA3 0.12 0.18 0.65 -0.51 4.01 4.45 1i17A9 ARG 15 H 0.13 0.10 0.03 -0.55 8.46 8.16 1i17A9 ARG 15 HA 0.03 0.14 0.72 -0.75 4.34 4.48 1i17A9 ARG 15 HB2 0.05 0.04 -0.23 -0.04 1.90 1.72 1i17A9 ARG 15 HB3 0.06 -0.10 0.06 -0.04 1.80 1.78 1i17A9 ARG 15 HG2 0.02 0.02 -0.23 -0.04 1.67 1.44 1i17A9 ARG 15 HG3 0.01 0.06 -0.09 -0.04 1.67 1.60 1i17A9 ARG 15 HD2 0.02 0.02 -0.07 -0.04 3.22 3.14 1i17A9 ARG 15 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.12 1i17A9 LYS 16 H -0.18 0.16 0.06 -0.55 8.42 7.91 1i17A9 LYS 16 HA -0.29 0.00 0.51 -0.75 4.32 3.79 1i17A9 LYS 16 HB2 -1.55 -0.01 0.08 -0.04 1.87 0.35 1i17A9 LYS 16 HB3 -0.40 -0.00 0.09 -0.04 1.79 1.43 1i17A9 LYS 16 HG2 -0.15 0.25 -0.07 -0.04 1.46 1.45 1i17A9 LYS 16 HG3 -0.87 -0.05 0.03 -0.04 1.46 0.53 1i17A9 LYS 16 HD2 -0.47 0.02 0.03 -0.04 1.69 1.24 1i17A9 LYS 16 HD3 -0.23 -0.03 -0.02 -0.04 1.68 1.36 1i17A9 LYS 16 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.87 1i17A9 LYS 16 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 1i17A9 LEU 17 H 0.26 0.08 0.17 -0.55 8.37 8.32 1i17A9 LEU 17 HA -0.01 0.17 0.63 -0.75 4.35 4.38 1i17A9 LEU 17 HB2 -0.10 -0.04 0.01 -0.04 1.64 1.47 1i17A9 LEU 17 HB3 -0.08 -0.06 0.05 -0.04 1.64 1.52 1i17A9 LEU 17 HG 0.10 0.10 0.02 -0.04 1.64 1.81 1i17A9 LEU 17 HD13 -0.02 0.02 0.03 -0.04 0.93 0.91 1i17A9 LEU 17 HD23 0.01 0.03 -0.07 -0.04 0.89 0.81 1i17A9 ASP 18 H -0.07 0.21 0.01 -0.55 8.40 8.01 1i17A9 ASP 18 HA -0.03 0.11 0.71 -0.75 4.63 4.67 1i17A9 ASP 18 HB2 -0.03 0.07 -0.08 -0.04 2.71 2.63 1i17A9 ASP 18 HB3 -0.05 0.01 0.13 -0.04 2.70 2.75 1i17A9 ILE 19 H -0.20 0.26 -0.00 -0.55 8.25 7.76 1i17A9 ILE 19 HA -0.31 0.16 0.73 -0.75 4.18 4.00 1i17A9 ILE 19 HB -1.14 -0.03 -0.02 -0.04 1.89 0.66 1i17A9 ILE 19 HG12 -0.29 0.10 -0.10 -0.04 1.49 1.16 1i17A9 ILE 19 HG13 -0.28 -0.16 -0.51 -0.04 1.21 0.22 1i17A9 ILE 19 HG23 -0.97 -0.00 -0.27 -0.04 0.93 -0.35 1i17A9 ILE 19 HD13 -0.26 0.02 -0.07 -0.04 0.88 0.53 1i17A9 ASP 20 H -0.25 0.25 0.02 -0.55 8.40 7.88 1i17A9 ASP 20 HA -0.08 0.05 0.75 -0.75 4.63 4.60 1i17A9 ASP 20 HB2 -0.06 0.04 0.04 -0.04 2.71 2.69 1i17A9 ASP 20 HB3 -0.09 0.07 0.16 -0.04 2.70 2.80 1i17A9 PHE 21 H -0.06 0.31 -0.05 -0.55 8.34 7.99 1i17A9 PHE 21 HA -0.01 0.14 0.46 -0.75 4.62 4.46 1i17A9 PHE 21 HB2 0.03 -0.10 -0.06 -0.04 3.15 2.97 1i17A9 PHE 21 HB3 0.03 0.00 -0.05 -0.04 3.06 3.01 1i17A9 PHE 21 HD2 -0.03 -0.00 0.00 -0.04 7.28 7.21 1i17A9 PHE 21 HE2 -0.42 0.04 -0.00 -0.04 7.38 6.95 1i17A9 PHE 21 HZ -0.96 0.03 -0.05 -0.04 7.32 6.30 1i17A9 GLY 22 H 0.18 0.03 -0.10 -0.55 8.43 7.99 1i17A9 GLY 22 HA2 0.07 0.10 0.29 -0.51 4.01 3.96 1i17A9 GLY 22 HA3 0.09 0.19 0.49 -0.51 4.01 4.27 1i17A9 ALA 23 H 0.06 0.25 0.11 -0.55 8.40 8.27 1i17A9 ALA 23 HA 0.07 0.09 0.26 -0.75 4.34 4.00 1i17A9 ALA 23 HB3 0.04 0.05 0.12 -0.04 1.41 1.57 1i17A9 GLU 24 H 0.06 0.12 -0.07 -0.55 8.60 8.17 1i17A9 GLU 24 HA 0.07 0.12 0.47 -0.75 4.29 4.20 1i17A9 GLU 24 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 1i17A9 GLU 24 HB3 0.04 0.00 0.06 -0.04 1.99 2.05 1i17A9 GLU 24 HG2 0.03 -0.01 -0.11 -0.04 2.34 2.21 1i17A9 GLU 24 HG3 0.05 0.03 0.06 -0.04 2.34 2.43 1i17A9 GLY 25 H 0.09 0.13 -0.20 -0.55 8.43 7.90 1i17A9 GLY 25 HA2 0.07 0.06 0.41 -0.51 4.01 4.04 1i17A9 GLY 25 HA3 0.07 0.08 0.21 -0.51 4.01 3.86 1i17A9 ASN 26 H 0.17 0.66 -0.11 -0.55 8.53 8.70 1i17A9 ASN 26 HA 0.34 0.06 0.49 -0.75 4.76 4.89 1i17A9 ASN 26 HB2 0.12 0.16 0.05 -0.04 2.88 3.17 1i17A9 ASN 26 HB3 0.15 0.05 0.00 -0.04 2.79 2.95 1i17A9 ASN 26 HD21 0.08 0.09 -0.11 -0.04 7.03 7.04 1i17A9 ASN 26 HD22 0.07 -0.06 -0.08 -0.04 7.74 7.62 1i17A9 ARG 27 H 0.12 0.36 -0.21 -0.55 8.46 8.18 1i17A9 ARG 27 HA 0.08 0.04 0.43 -0.75 4.34 4.14 1i17A9 ARG 27 HB2 0.09 0.11 0.20 -0.04 1.90 2.25 1i17A9 ARG 27 HB3 0.07 -0.00 0.02 -0.04 1.80 1.84 1i17A9 ARG 27 HG2 0.06 -0.01 0.04 -0.04 1.67 1.71 1i17A9 ARG 27 HG3 0.07 0.04 0.09 -0.04 1.67 1.83 1i17A9 ARG 27 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.17 1i17A9 ARG 27 HD3 0.06 -0.03 -0.06 -0.04 3.22 3.15 1i17A9 TYR 28 H 0.19 0.40 -0.18 -0.55 8.29 8.15 1i17A9 TYR 28 HA 0.01 0.04 0.40 -0.75 4.56 4.26 1i17A9 TYR 28 HB2 0.01 0.04 0.09 -0.04 3.06 3.16 1i17A9 TYR 28 HB3 -0.01 0.06 0.16 -0.04 2.98 3.15 1i17A9 TYR 28 HD2 0.06 0.03 -0.09 -0.04 7.15 7.11 1i17A9 TYR 28 HE2 -0.22 0.03 -0.06 -0.04 6.85 6.55 1i17A9 TYR 29 H 0.11 0.64 -0.06 -0.55 8.29 8.44 1i17A9 TYR 29 HA -0.41 -0.01 0.35 -0.75 4.56 3.73 1i17A9 TYR 29 HB2 -0.70 -0.01 0.10 -0.04 3.06 2.41 1i17A9 TYR 29 HB3 -0.10 0.08 0.18 -0.04 2.98 3.10 1i17A9 TYR 29 HD2 -0.98 0.02 -0.07 -0.04 7.15 6.09 1i17A9 TYR 29 HE2 -0.35 0.12 -0.01 -0.04 6.85 6.57 1i17A9 ALA 30 H 0.10 0.60 -0.05 -0.55 8.40 8.50 1i17A9 ALA 30 HA 0.02 -0.00 0.38 -0.75 4.34 3.99 1i17A9 ALA 30 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1i17A9 ALA 31 H -0.07 0.37 -0.35 -0.55 8.40 7.81 1i17A9 ALA 31 HA -0.02 0.07 0.65 -0.75 4.34 4.28 1i17A9 ALA 31 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 1i17A9 ASN 32 H -0.30 0.41 -0.05 -0.55 8.53 8.05 1i17A9 ASN 32 HA -0.20 0.14 0.79 -0.75 4.76 4.73 1i17A9 ASN 32 HB2 -0.80 0.07 0.00 -0.04 2.88 2.11 1i17A9 ASN 32 HB3 -0.68 -0.09 0.12 -0.04 2.79 2.09 1i17A9 ASN 32 HD21 -0.77 0.42 0.08 -0.04 7.03 6.71 1i17A9 ASN 32 HD22 -0.26 -0.05 -0.06 -0.04 7.74 7.32 1i17A9 TYR 33 H -0.36 0.53 0.08 -0.55 8.29 7.99 1i17A9 TYR 33 HA -0.63 -0.02 0.28 -0.75 4.56 3.44 1i17A9 TYR 33 HB2 -0.57 -0.03 0.00 -0.04 3.06 2.42 1i17A9 TYR 33 HB3 -1.49 0.11 0.07 -0.04 2.98 1.63 1i17A9 TYR 33 HD2 -0.18 0.08 -0.22 -0.04 7.15 6.78 1i17A9 TYR 33 HE2 -0.02 0.07 -0.06 -0.04 6.85 6.80 1i17A9 TRP 34 H -0.44 0.11 -0.42 -0.55 7.97 6.67 1i17A9 TRP 34 HA -0.06 0.01 0.35 -0.75 4.62 4.17 1i17A9 TRP 34 HB2 -0.14 0.03 0.01 -0.04 3.23 3.08 1i17A9 TRP 34 HB3 -0.37 -0.01 0.03 -0.04 3.23 2.83 1i17A9 TRP 34 HD1 -0.49 0.01 -0.09 -0.04 7.22 6.61 1i17A9 TRP 34 HE1 -0.22 0.10 0.11 -0.04 10.20 10.15 1i17A9 TRP 34 HE3 -0.08 0.02 -0.24 -0.04 7.59 7.25 1i17A9 TRP 34 HZ2 -0.12 -0.02 0.01 -0.04 7.44 7.27 1i17A9 TRP 34 HZ3 -0.06 -0.01 -0.05 -0.04 7.13 6.98 1i17A9 TRP 34 HH2 -0.07 -0.02 -0.01 -0.04 7.19 7.05 1i17A9 GLN 35 H -1.12 0.44 -0.19 -0.55 8.47 7.06 1i17A9 GLN 35 HA -0.51 0.03 0.48 -0.75 4.36 3.61 1i17A9 GLN 35 HB2 -0.77 0.04 0.03 -0.04 2.15 1.41 1i17A9 GLN 35 HB3 -0.56 -0.06 -0.02 -0.04 2.02 1.34 1i17A9 GLN 35 HG2 -2.08 -0.02 0.01 -0.04 2.40 0.27 1i17A9 GLN 35 HG3 -2.54 0.06 0.09 -0.04 2.39 -0.04 1i17A9 GLN 35 HE21 -0.92 0.08 0.00 -0.04 6.97 6.10 1i17A9 GLN 35 HE22 -0.56 -0.08 -0.02 -0.04 7.69 6.99 1i17A9 PHE 36 H 0.16 0.19 -0.23 -0.55 8.34 7.90 1i17A9 PHE 36 HA -0.18 0.02 0.31 -0.75 4.62 4.01 1i17A9 PHE 36 HB2 0.09 0.12 0.03 -0.04 3.15 3.35 1i17A9 PHE 36 HB3 0.05 0.09 -0.06 -0.04 3.06 3.10 1i17A9 PHE 36 HD2 -0.13 0.09 -0.06 -0.04 7.28 7.14 1i17A9 PHE 36 HE2 -0.20 -0.05 -0.24 -0.04 7.38 6.84 1i17A9 PHE 36 HZ 0.26 -0.08 -0.12 -0.04 7.32 7.34 1i17A9 PRO 37 HA -0.08 0.07 0.63 -0.51 4.44 4.54 1i17A9 PRO 37 HB2 -0.06 0.16 0.08 -0.04 2.28 2.42 1i17A9 PRO 37 HB3 -0.70 -0.03 0.14 -0.04 2.02 1.38 1i17A9 PRO 37 HG2 -0.14 0.01 0.10 -0.04 2.03 1.95 1i17A9 PRO 37 HG3 -0.88 0.03 0.08 -0.04 2.03 1.22 1i17A9 PRO 37 HD2 -0.05 0.02 0.20 -0.04 3.68 3.81 1i17A9 PRO 37 HD3 -0.73 0.15 0.17 -0.04 3.65 3.20 1i17A9 ASP 38 H 0.06 0.25 0.42 -0.55 8.40 8.57 1i17A9 ASP 38 HA 0.08 0.15 0.79 -0.75 4.63 4.89 1i17A9 ASP 38 HB2 0.07 0.06 0.15 -0.04 2.71 2.96 1i17A9 ASP 38 HB3 0.11 0.06 0.14 -0.04 2.70 2.97 1i17A9 GLY 39 H 0.07 0.42 0.26 -0.55 8.43 8.63 1i17A9 GLY 39 HA2 0.07 0.18 0.60 -0.51 4.01 4.35 1i17A9 GLY 39 HA3 0.08 -0.01 0.29 -0.51 4.01 3.86 1i17A9 ILE 40 H 0.10 0.24 0.07 -0.55 8.25 8.11 1i17A9 ILE 40 HA 0.21 0.17 0.65 -0.75 4.18 4.46 1i17A9 ILE 40 HB 0.12 -0.04 -0.06 -0.04 1.89 1.87 1i17A9 ILE 40 HG12 0.33 0.05 -0.06 -0.04 1.49 1.77 1i17A9 ILE 40 HG13 0.15 -0.07 -0.62 -0.04 1.21 0.63 1i17A9 ILE 40 HG23 0.17 0.03 -0.39 -0.04 0.93 0.70 1i17A9 ILE 40 HD13 0.16 0.00 -0.07 -0.04 0.88 0.93 1i17A9 TYR 41 H 0.27 0.77 0.09 -0.55 8.29 8.86 1i17A9 TYR 41 HA 0.07 0.03 0.64 -0.75 4.56 4.55 1i17A9 TYR 41 HB2 0.06 -0.02 0.02 -0.04 3.06 3.08 1i17A9 TYR 41 HB3 0.07 0.09 0.13 -0.04 2.98 3.23 1i17A9 TYR 41 HD2 0.04 -0.01 -0.22 -0.04 7.15 6.92 1i17A9 TYR 41 HE2 0.01 -0.01 -0.16 -0.04 6.85 6.65 1i17A9 TYR 42 H -0.29 0.31 0.21 -0.55 8.29 7.97 1i17A9 TYR 42 HA -0.20 -0.01 0.57 -0.75 4.56 4.17 1i17A9 TYR 42 HB2 -0.01 0.09 -0.21 -0.04 3.06 2.89 1i17A9 TYR 42 HB3 -0.06 0.06 -0.12 -0.04 2.98 2.82 1i17A9 TYR 42 HD2 -0.02 0.00 -0.10 -0.04 7.15 6.99 1i17A9 TYR 42 HE2 0.02 0.02 -0.13 -0.04 6.85 6.72 1i17A9 GLU 43 H -1.09 0.21 0.04 -0.55 8.60 7.22 1i17A9 GLU 43 HA -0.46 0.09 0.82 -0.75 4.29 3.98 1i17A9 GLU 43 HB2 -0.29 0.02 0.13 -0.04 2.09 1.90 1i17A9 GLU 43 HB3 -0.24 0.05 0.02 -0.04 1.99 1.78 1i17A9 GLU 43 HG2 -0.29 0.06 -0.05 -0.04 2.34 2.01 1i17A9 GLU 43 HG3 -0.49 -0.08 -0.36 -0.04 2.34 1.37 1i17A9 GLY 44 H -0.44 0.13 0.03 -0.55 8.43 7.61 1i17A9 GLY 44 HA2 -0.13 0.18 0.64 -0.51 4.01 4.19 1i17A9 GLY 44 HA3 0.02 0.03 0.19 -0.51 4.01 3.74 1i17A9 CYS 45 H -0.15 0.03 0.07 -0.55 8.50 7.91 1i17A9 CYS 45 HA 0.11 -0.02 0.31 -0.75 4.58 4.23 1i17A9 CYS 45 HB2 -0.13 0.05 0.11 -0.04 2.97 2.95 1i17A9 CYS 45 HB3 -0.18 -0.05 -0.04 -0.04 2.97 2.67 1i17A9 SER 46 H 0.28 0.04 0.17 -0.55 8.46 8.40 1i17A9 SER 46 HA 0.03 0.17 0.69 -0.75 4.49 4.62 1i17A9 SER 46 HB2 -0.03 -0.00 0.03 -0.04 3.95 3.90 1i17A9 SER 46 HB3 0.01 0.15 -0.09 -0.04 3.93 3.95 1i17A9 GLU 47 H -0.14 0.17 0.23 -0.55 8.60 8.32 1i17A9 GLU 47 HA -0.85 0.19 0.71 -0.75 4.29 3.58 1i17A9 GLU 47 HB2 -0.21 -0.02 0.11 -0.04 2.09 1.92 1i17A9 GLU 47 HB3 -0.19 0.16 -0.10 -0.04 1.99 1.82 1i17A9 GLU 47 HG2 -0.08 0.02 0.01 -0.04 2.34 2.25 1i17A9 GLU 47 HG3 -0.08 -0.19 -0.09 -0.04 2.34 1.94 1i17A9 ALA 48 H -0.46 0.23 0.12 -0.55 8.40 7.74 1i17A9 ALA 48 HA 0.33 0.08 0.18 -0.75 4.34 4.17 1i17A9 ALA 48 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 1i17A9 ASN 49 H -0.03 0.01 -0.44 -0.55 8.53 7.52 1i17A9 ASN 49 HA 0.05 0.09 0.51 -0.75 4.76 4.66 1i17A9 ASN 49 HB2 0.01 -0.02 -0.01 -0.04 2.88 2.82 1i17A9 ASN 49 HB3 0.03 0.03 0.02 -0.04 2.79 2.82 1i17A9 ASN 49 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1i17A9 ASN 49 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 1i17A9 VAL 50 H 0.14 0.41 -0.14 -0.55 8.24 8.10 1i17A9 VAL 50 HA 0.17 -0.02 0.56 -0.75 4.13 4.09 1i17A9 VAL 50 HB 0.43 0.01 0.15 -0.04 2.12 2.67 1i17A9 VAL 50 HG13 0.32 0.03 -0.14 -0.04 0.97 1.14 1i17A9 VAL 50 HG23 0.12 -0.01 0.10 -0.04 0.95 1.12 1i17A9 THR 51 H 0.14 0.06 0.21 -0.55 8.28 8.13 1i17A9 THR 51 HA -0.08 0.24 0.56 -0.75 4.39 4.35 1i17A9 THR 51 HB -0.10 0.14 0.30 -0.04 4.32 4.62 1i17A9 THR 51 HG23 -0.00 0.04 0.08 -0.04 1.22 1.30 1i17A9 LYS 52 H -0.37 0.57 0.41 -0.55 8.42 8.48 1i17A9 LYS 52 HA 0.10 0.11 0.66 -0.75 4.32 4.44 1i17A9 LYS 52 HB2 -0.63 0.17 0.30 -0.04 1.87 1.67 1i17A9 LYS 52 HB3 -0.20 -0.06 0.18 -0.04 1.79 1.67 1i17A9 LYS 52 HG2 0.02 -0.07 -0.05 -0.04 1.46 1.32 1i17A9 LYS 52 HG3 0.07 0.10 0.15 -0.04 1.46 1.75 1i17A9 LYS 52 HD2 -0.14 0.05 0.10 -0.04 1.69 1.66 1i17A9 LYS 52 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.53 1i17A9 LYS 52 HE2 0.01 -0.06 0.05 -0.04 2.99 2.96 1i17A9 LYS 52 HE3 0.05 -0.02 0.08 -0.04 2.99 3.06 1i17A9 GLU 53 H -0.06 0.16 0.02 -0.55 8.60 8.17 1i17A9 GLU 53 HA 0.01 0.10 0.39 -0.75 4.29 4.03 1i17A9 GLU 53 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.10 1i17A9 GLU 53 HB3 -0.00 0.05 0.02 -0.04 1.99 2.02 1i17A9 GLU 53 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 1i17A9 GLU 53 HG3 -0.05 -0.01 0.11 -0.04 2.34 2.35 1i17A9 MET 54 H 0.05 0.01 -0.30 -0.55 8.47 7.69 1i17A9 MET 54 HA 0.06 0.06 0.44 -0.75 4.52 4.33 1i17A9 MET 54 HB2 0.14 0.03 0.14 -0.04 2.15 2.43 1i17A9 MET 54 HB3 0.12 0.06 -0.01 -0.04 2.03 2.16 1i17A9 MET 54 HG2 0.06 0.05 0.05 -0.04 2.63 2.75 1i17A9 MET 54 HG3 0.05 -0.05 0.08 -0.04 2.56 2.60 1i17A9 MET 54 HE3 0.08 0.01 -0.01 -0.04 2.10 2.14 1i17A9 LEU 55 H 0.23 0.53 -0.15 -0.55 8.37 8.44 1i17A9 LEU 55 HA 0.23 -0.01 0.28 -0.75 4.35 4.10 1i17A9 LEU 55 HB2 0.42 0.02 0.01 -0.04 1.64 2.05 1i17A9 LEU 55 HB3 0.43 0.12 0.13 -0.04 1.64 2.28 1i17A9 LEU 55 HG 0.30 -0.10 -0.06 -0.04 1.64 1.74 1i17A9 LEU 55 HD13 -0.05 -0.02 -0.20 -0.04 0.93 0.62 1i17A9 LEU 55 HD23 0.20 0.04 -0.24 -0.04 0.89 0.86 1i17A9 VAL 56 H 0.15 0.65 -0.01 -0.55 8.24 8.49 1i17A9 VAL 56 HA 0.05 0.07 0.32 -0.75 4.13 3.82 1i17A9 VAL 56 HB 0.05 -0.00 0.06 -0.04 2.12 2.19 1i17A9 VAL 56 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 1i17A9 VAL 56 HG23 0.11 0.08 -0.05 -0.04 0.95 1.05 1i17A9 THR 57 H 0.04 0.44 -0.18 -0.55 8.28 8.04 1i17A9 THR 57 HA -0.01 -0.01 0.45 -0.75 4.39 4.07 1i17A9 THR 57 HB 0.02 0.10 0.16 -0.04 4.32 4.56 1i17A9 THR 57 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 1i17A9 SER 58 H 0.03 0.63 -0.09 -0.55 8.46 8.48 1i17A9 SER 58 HA 0.01 -0.02 0.45 -0.75 4.49 4.17 1i17A9 SER 58 HB2 0.16 0.09 0.13 -0.04 3.95 4.29 1i17A9 SER 58 HB3 0.17 -0.05 0.04 -0.04 3.93 4.05 1i17A9 CYS 59 H -0.21 0.67 -0.15 -0.55 8.50 8.26 1i17A9 CYS 59 HA -1.40 -0.04 0.44 -0.75 4.58 2.82 1i17A9 CYS 59 HB2 -0.59 -0.02 0.06 -0.04 2.97 2.38 1i17A9 CYS 59 HB3 -0.18 0.20 0.20 -0.04 2.97 3.15 1i17A9 VAL 60 H -0.08 0.56 -0.08 -0.55 8.24 8.09 1i17A9 VAL 60 HA 0.16 0.00 0.45 -0.75 4.13 3.99 1i17A9 VAL 60 HB -0.02 0.15 0.20 -0.04 2.12 2.41 1i17A9 VAL 60 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.74 1i17A9 VAL 60 HG23 0.11 0.01 0.00 -0.04 0.95 1.03 1i17A9 ASN 61 H -0.05 0.59 -0.13 -0.55 8.53 8.40 1i17A9 ASN 61 HA -0.03 -0.03 0.44 -0.75 4.76 4.39 1i17A9 ASN 61 HB2 -0.02 0.10 0.19 -0.04 2.88 3.11 1i17A9 ASN 61 HB3 0.00 -0.04 0.01 -0.04 2.79 2.72 1i17A9 ASN 61 HD21 -0.04 0.53 0.05 -0.04 7.03 7.53 1i17A9 ASN 61 HD22 -0.06 -0.08 -0.02 -0.04 7.74 7.53 1i17A9 ALA 62 H -0.06 0.64 -0.11 -0.55 8.40 8.33 1i17A9 ALA 62 HA 0.08 0.00 0.48 -0.75 4.34 4.14 1i17A9 ALA 62 HB3 0.07 0.03 -0.05 -0.04 1.41 1.42 1i17A9 THR 63 H 0.03 0.61 -0.11 -0.55 8.28 8.26 1i17A9 THR 63 HA 0.07 0.14 0.51 -0.75 4.39 4.36 1i17A9 THR 63 HB 0.31 0.05 0.16 -0.04 4.32 4.81 1i17A9 THR 63 HG23 0.31 -0.00 -0.02 -0.04 1.22 1.48 1i17A9 GLN 64 H 0.23 0.63 -0.08 -0.55 8.47 8.69 1i17A9 GLN 64 HA 0.49 -0.03 0.41 -0.75 4.36 4.48 1i17A9 GLN 64 HB2 0.04 0.15 0.20 -0.04 2.15 2.51 1i17A9 GLN 64 HB3 0.06 -0.06 -0.02 -0.04 2.02 1.96 1i17A9 GLN 64 HG2 -0.18 -0.07 0.02 -0.04 2.40 2.13 1i17A9 GLN 64 HG3 -0.04 0.10 0.04 -0.04 2.39 2.46 1i17A9 GLN 64 HE21 -0.92 -0.00 -0.07 -0.04 6.97 5.94 1i17A9 GLN 64 HE22 -0.44 -0.04 -0.06 -0.04 7.69 7.11 1i17A9 ALA 65 H 0.09 0.57 -0.05 -0.55 8.40 8.47 1i17A9 ALA 65 HA 0.07 -0.06 0.34 -0.75 4.34 3.94 1i17A9 ALA 65 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 1i17A9 ALA 66 H 0.06 0.67 -0.13 -0.55 8.40 8.46 1i17A9 ALA 66 HA -0.01 -0.00 0.45 -0.75 4.34 4.03 1i17A9 ALA 66 HB3 -0.03 0.07 -0.09 -0.04 1.41 1.32 1i17A9 ASN 67 H -0.01 0.58 -0.17 -0.55 8.53 8.39 1i17A9 ASN 67 HA -0.25 0.09 0.76 -0.75 4.76 4.61 1i17A9 ASN 67 HB2 -0.66 0.10 0.16 -0.04 2.88 2.43 1i17A9 ASN 67 HB3 -0.78 -0.14 0.18 -0.04 2.79 2.00 1i17A9 ASN 67 HD21 -0.37 0.43 0.18 -0.04 7.03 7.23 1i17A9 ASN 67 HD22 -0.61 0.37 0.11 -0.04 7.74 7.57 1i17A9 GLN 68 H 0.01 0.36 -0.25 -0.55 8.47 8.05 1i17A9 GLN 68 HA 0.25 0.07 0.35 -0.75 4.36 4.28 1i17A9 GLN 68 HB2 0.04 -0.04 0.12 -0.04 2.15 2.23 1i17A9 GLN 68 HB3 0.07 -0.05 0.00 -0.04 2.02 2.00 1i17A9 GLN 68 HG2 0.11 -0.06 -0.01 -0.04 2.40 2.40 1i17A9 GLN 68 HG3 0.08 0.27 0.11 -0.04 2.39 2.81 1i17A9 GLN 68 HE21 0.04 0.58 0.20 -0.04 6.97 7.75 1i17A9 GLN 68 HE22 0.03 -0.10 0.06 -0.04 7.69 7.64 1i17A9 ALA 69 H -0.02 0.19 -0.08 -0.55 8.40 7.94 1i17A9 ALA 69 HA 0.00 0.04 0.38 -0.75 4.34 4.01 1i17A9 ALA 69 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1i17A9 GLU 70 H -0.17 0.18 -0.30 -0.55 8.60 7.77 1i17A9 GLU 70 HA -0.11 0.01 0.41 -0.75 4.29 3.85 1i17A9 GLU 70 HB2 -0.57 0.17 0.17 -0.04 2.09 1.82 1i17A9 GLU 70 HB3 -0.24 -0.01 0.04 -0.04 1.99 1.75 1i17A9 GLU 70 HG2 -0.17 -0.06 0.07 -0.04 2.34 2.14 1i17A9 GLU 70 HG3 -0.04 0.05 0.06 -0.04 2.34 2.37 1i17A9 PHE 71 H -0.44 0.46 -0.02 -0.55 8.34 7.78 1i17A9 PHE 71 HA -0.02 -0.04 0.42 -0.75 4.62 4.23 1i17A9 PHE 71 HB2 0.12 0.12 0.14 -0.04 3.15 3.49 1i17A9 PHE 71 HB3 0.20 -0.05 0.03 -0.04 3.06 3.20 1i17A9 PHE 71 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.19 1i17A9 PHE 71 HE2 -0.27 0.07 -0.10 -0.04 7.38 7.04 1i17A9 PHE 71 HZ -0.13 0.01 -0.09 -0.04 7.32 7.07 1i17A9 SER 72 H 0.14 0.57 -0.08 -0.55 8.46 8.55 1i17A9 SER 72 HA 0.09 -0.01 0.37 -0.75 4.49 4.19 1i17A9 SER 72 HB2 0.05 0.05 0.13 -0.04 3.95 4.14 1i17A9 SER 72 HB3 0.05 -0.04 -0.03 -0.04 3.93 3.87 1i17A9 ARG 73 H 0.02 0.63 -0.04 -0.55 8.46 8.51 1i17A9 ARG 73 HA 0.02 -0.00 0.45 -0.75 4.34 4.05 1i17A9 ARG 73 HB2 -0.02 0.08 0.18 -0.04 1.90 2.11 1i17A9 ARG 73 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.70 1i17A9 ARG 73 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1i17A9 ARG 73 HG3 -0.00 0.10 0.09 -0.04 1.67 1.82 1i17A9 ARG 73 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1i17A9 ARG 73 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1i17A9 GLU 74 H -0.01 0.56 -0.01 -0.55 8.60 8.60 1i17A9 GLU 74 HA 0.02 -0.04 0.43 -0.75 4.29 3.94 1i17A9 GLU 74 HB2 -0.04 0.13 0.19 -0.04 2.09 2.34 1i17A9 GLU 74 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.91 1i17A9 GLU 74 HG2 -0.06 0.06 0.11 -0.04 2.34 2.41 1i17A9 GLU 74 HG3 -0.17 -0.02 -0.01 -0.04 2.34 2.11 1i17A9 LYS 75 H 0.05 0.44 -0.00 -0.55 8.42 8.35 1i17A9 LYS 75 HA 0.04 0.08 0.09 -0.75 4.32 3.78 1i17A9 LYS 75 HB2 0.11 0.04 0.12 -0.04 1.87 2.09 1i17A9 LYS 75 HB3 0.07 0.11 0.06 -0.04 1.79 1.98 1i17A9 LYS 75 HG2 0.04 0.01 -0.28 -0.04 1.46 1.20 1i17A9 LYS 75 HG3 0.06 -0.06 -0.02 -0.04 1.46 1.40 1i17A9 LYS 75 HD2 0.10 -0.02 -0.03 -0.04 1.69 1.69 1i17A9 LYS 75 HD3 0.07 0.03 -0.06 -0.04 1.68 1.68 1i17A9 LYS 75 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 1i17A9 LYS 75 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 1i17A9 GLN 76 H 0.03 0.30 -0.38 -0.55 8.47 7.89 1i17A9 GLN 76 HA 0.02 -0.01 0.38 -0.75 4.36 4.00 1i17A9 GLN 76 HB2 0.02 0.12 0.12 -0.04 2.15 2.37 1i17A9 GLN 76 HB3 0.02 -0.06 0.04 -0.04 2.02 1.97 1i17A9 GLN 76 HG2 0.03 0.19 0.08 -0.04 2.40 2.65 1i17A9 GLN 76 HG3 0.02 -0.03 0.05 -0.04 2.39 2.40 1i17A9 GLN 76 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1i17A9 GLN 76 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 1i17A9 ASP 77 H 0.02 0.44 -0.02 -0.55 8.40 8.30 1i17A9 ASP 77 HA 0.01 0.12 0.83 -0.75 4.63 4.85 1i17A9 ASP 77 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 1i17A9 ASP 77 HB3 0.02 0.03 0.17 -0.04 2.70 2.88 1i17A9 SER 78 H 0.03 0.55 0.07 -0.55 8.46 8.56 1i17A9 SER 78 HA 0.00 0.00 0.44 -0.75 4.49 4.18 1i17A9 SER 78 HB2 0.06 0.03 -0.05 -0.04 3.95 3.94 1i17A9 SER 78 HB3 0.15 -0.11 0.06 -0.04 3.93 3.98 1i17A9 LYS 79 H -0.02 0.60 -0.07 -0.55 8.42 8.39 1i17A9 LYS 79 HA 0.01 0.18 0.41 -0.75 4.32 4.16 1i17A9 LYS 79 HB2 -0.02 -0.09 0.17 -0.04 1.87 1.89 1i17A9 LYS 79 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 1i17A9 LYS 79 HG2 0.01 0.07 -0.01 -0.04 1.46 1.49 1i17A9 LYS 79 HG3 0.00 0.16 -0.14 -0.04 1.46 1.44 1i17A9 LYS 79 HD2 -0.00 -0.04 0.06 -0.04 1.69 1.66 1i17A9 LYS 79 HD3 0.00 -0.09 0.02 -0.04 1.68 1.57 1i17A9 LYS 79 HE2 0.01 -0.09 0.04 -0.04 2.99 2.91 1i17A9 LYS 79 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 1i17A9 LEU 80 H -0.11 0.19 0.04 -0.55 8.37 7.94 1i17A9 LEU 80 HA -0.09 0.06 0.37 -0.75 4.35 3.93 1i17A9 LEU 80 HB2 -0.15 0.05 0.09 -0.04 1.64 1.59 1i17A9 LEU 80 HB3 -0.42 0.02 0.06 -0.04 1.64 1.25 1i17A9 LEU 80 HG -0.48 -0.00 -0.25 -0.04 1.64 0.87 1i17A9 LEU 80 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.76 1i17A9 LEU 80 HD23 -0.12 0.03 -0.10 -0.04 0.89 0.66 1i17A9 HIS 81 H -0.24 0.08 -0.47 -0.55 8.41 7.24 1i17A9 HIS 81 HA -0.23 0.00 0.25 -0.75 4.63 3.89 1i17A9 HIS 81 HB2 -0.17 -0.05 -0.00 -0.04 3.26 3.00 1i17A9 HIS 81 HB3 -0.13 0.23 -0.02 -0.04 3.20 3.24 1i17A9 HIS 81 HD2 -0.35 -0.14 0.03 -0.04 6.97 6.47 1i17A9 HIS 81 HE1 -0.53 0.07 -0.09 -0.04 7.75 7.15 1i17A9 GLN 82 H 0.01 0.41 -0.32 -0.55 8.47 8.01 1i17A9 GLN 82 HA -0.08 0.01 0.31 -0.75 4.36 3.84 1i17A9 GLN 82 HB2 0.11 0.07 0.12 -0.04 2.15 2.41 1i17A9 GLN 82 HB3 0.27 -0.03 0.04 -0.04 2.02 2.25 1i17A9 GLN 82 HG2 0.04 0.24 0.18 -0.04 2.40 2.83 1i17A9 GLN 82 HG3 0.11 -0.01 0.07 -0.04 2.39 2.52 1i17A9 GLN 82 HE21 -0.01 0.49 0.03 -0.04 6.97 7.44 1i17A9 GLN 82 HE22 -0.08 -0.05 0.00 -0.04 7.69 7.52 1i17A9 ARG 83 H 0.06 0.31 -0.13 -0.55 8.46 8.15 1i17A9 ARG 83 HA 0.18 0.04 0.40 -0.75 4.34 4.21 1i17A9 ARG 83 HB2 0.04 0.05 0.14 -0.04 1.90 2.09 1i17A9 ARG 83 HB3 0.09 -0.01 0.03 -0.04 1.80 1.87 1i17A9 ARG 83 HG2 0.05 0.08 0.08 -0.04 1.67 1.83 1i17A9 ARG 83 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 1i17A9 ARG 83 HD2 0.04 0.01 -0.00 -0.04 3.22 3.23 1i17A9 ARG 83 HD3 0.06 -0.00 0.02 -0.04 3.22 3.25 1i17A9 VAL 84 H 0.06 0.37 -0.11 -0.55 8.24 8.01 1i17A9 VAL 84 HA 0.01 -0.01 0.41 -0.75 4.13 3.78 1i17A9 VAL 84 HB 0.29 0.11 0.10 -0.04 2.12 2.58 1i17A9 VAL 84 HG13 -0.93 -0.02 -0.07 -0.04 0.97 -0.09 1i17A9 VAL 84 HG23 -0.02 0.02 0.02 -0.04 0.95 0.94 1i17A9 LEU 85 H 0.16 0.73 -0.00 -0.55 8.37 8.70 1i17A9 LEU 85 HA 0.28 -0.00 0.37 -0.75 4.35 4.24 1i17A9 LEU 85 HB2 -0.34 0.00 0.05 -0.04 1.64 1.31 1i17A9 LEU 85 HB3 -0.34 0.06 0.10 -0.04 1.64 1.42 1i17A9 LEU 85 HG -0.48 0.00 -0.16 -0.04 1.64 0.96 1i17A9 LEU 85 HD13 -0.33 -0.01 0.03 -0.04 0.93 0.59 1i17A9 LEU 85 HD23 -0.60 -0.01 -0.08 -0.04 0.89 0.16 1i17A9 TRP 86 H -0.05 0.72 -0.04 -0.55 7.97 8.06 1i17A9 TRP 86 HA 0.04 0.00 0.50 -0.75 4.62 4.41 1i17A9 TRP 86 HB2 0.01 0.13 0.15 -0.04 3.23 3.48 1i17A9 TRP 86 HB3 -0.02 -0.05 0.01 -0.04 3.23 3.14 1i17A9 TRP 86 HD1 -0.07 0.01 -0.07 -0.04 7.22 7.05 1i17A9 TRP 86 HE1 -0.32 -0.02 -0.01 -0.04 10.20 9.82 1i17A9 TRP 86 HE3 -0.05 -0.06 0.06 -0.04 7.59 7.50 1i17A9 TRP 86 HZ2 -1.94 0.00 -0.03 -0.04 7.44 5.44 1i17A9 TRP 86 HZ3 -0.07 0.02 0.02 -0.04 7.13 7.05 1i17A9 TRP 86 HH2 -0.47 0.03 -0.10 -0.04 7.19 6.61 1i17A9 ARG 87 H 0.27 0.48 -0.16 -0.55 8.46 8.50 1i17A9 ARG 87 HA 0.17 -0.00 0.53 -0.75 4.34 4.28 1i17A9 ARG 87 HB2 0.21 0.01 0.14 -0.04 1.90 2.22 1i17A9 ARG 87 HB3 0.42 0.13 0.21 -0.04 1.80 2.52 1i17A9 ARG 87 HG2 0.12 -0.04 -0.03 -0.04 1.67 1.68 1i17A9 ARG 87 HG3 -0.00 -0.01 -0.27 -0.04 1.67 1.35 1i17A9 ARG 87 HD2 0.04 -0.05 0.07 -0.04 3.22 3.24 1i17A9 ARG 87 HD3 0.04 0.02 0.02 -0.04 3.22 3.25 1i17A9 LEU 88 H 0.29 0.60 -0.10 -0.55 8.37 8.62 1i17A9 LEU 88 HA 0.07 -0.04 0.41 -0.75 4.35 4.04 1i17A9 LEU 88 HB2 0.27 0.05 0.11 -0.04 1.64 2.02 1i17A9 LEU 88 HB3 0.16 0.11 0.15 -0.04 1.64 2.03 1i17A9 LEU 88 HG -0.02 -0.11 0.01 -0.04 1.64 1.49 1i17A9 LEU 88 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1i17A9 LEU 88 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 1i17A9 ILE 89 H 0.08 0.70 0.01 -0.55 8.25 8.49 1i17A9 ILE 89 HA 0.09 0.01 0.40 -0.75 4.18 3.93 1i17A9 ILE 89 HB 0.11 0.07 0.19 -0.04 1.89 2.23 1i17A9 ILE 89 HG12 0.13 -0.02 0.02 -0.04 1.49 1.58 1i17A9 ILE 89 HG13 -0.07 0.09 0.08 -0.04 1.21 1.27 1i17A9 ILE 89 HG23 0.26 -0.02 -0.10 -0.04 0.93 1.03 1i17A9 ILE 89 HD13 -0.56 -0.03 -0.10 -0.04 0.88 0.16 1i17A9 LYS 90 H 0.18 0.66 -0.12 -0.55 8.42 8.59 1i17A9 LYS 90 HA 0.10 -0.04 0.46 -0.75 4.32 4.09 1i17A9 LYS 90 HB2 0.12 0.14 0.20 -0.04 1.87 2.28 1i17A9 LYS 90 HB3 0.07 -0.07 0.00 -0.04 1.79 1.75 1i17A9 LYS 90 HG2 0.09 -0.06 0.02 -0.04 1.46 1.47 1i17A9 LYS 90 HG3 0.23 0.06 0.07 -0.04 1.46 1.79 1i17A9 LYS 90 HD2 0.07 -0.05 -0.04 -0.04 1.69 1.63 1i17A9 LYS 90 HD3 0.14 0.02 -0.11 -0.04 1.68 1.68 1i17A9 LYS 90 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 1i17A9 LYS 90 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 1i17A9 GLU 91 H 0.05 0.68 -0.09 -0.55 8.60 8.70 1i17A9 GLU 91 HA -0.00 -0.03 0.45 -0.75 4.29 3.95 1i17A9 GLU 91 HB2 -0.05 0.09 0.12 -0.04 2.09 2.21 1i17A9 GLU 91 HB3 -0.03 0.10 0.15 -0.04 1.99 2.17 1i17A9 GLU 91 HG2 -0.14 -0.07 -0.03 -0.04 2.34 2.07 1i17A9 GLU 91 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.21 1i17A9 ILE 92 H 0.04 0.65 -0.08 -0.55 8.25 8.31 1i17A9 ILE 92 HA 0.02 -0.00 0.48 -0.75 4.18 3.92 1i17A9 ILE 92 HB 0.07 0.13 0.12 -0.04 1.89 2.16 1i17A9 ILE 92 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.45 1i17A9 ILE 92 HG13 0.03 0.06 0.00 -0.04 1.21 1.26 1i17A9 ILE 92 HG23 0.06 -0.04 -0.15 -0.04 0.93 0.76 1i17A9 ILE 92 HD13 0.06 -0.04 -0.36 -0.04 0.88 0.50 1i17A9 CYS 93 H 0.05 0.71 -0.01 -0.55 8.50 8.70 1i17A9 CYS 93 HA 0.04 -0.03 0.40 -0.75 4.58 4.22 1i17A9 CYS 93 HB2 0.05 0.07 0.18 -0.04 2.97 3.24 1i17A9 CYS 93 HB3 0.01 -0.05 0.12 -0.04 2.97 3.01 1i17A9 SER 94 H 0.04 0.68 -0.15 -0.55 8.46 8.48 1i17A9 SER 94 HA 0.07 -0.07 0.42 -0.75 4.49 4.16 1i17A9 SER 94 HB2 0.02 0.16 0.14 -0.04 3.95 4.22 1i17A9 SER 94 HB3 0.03 -0.09 0.04 -0.04 3.93 3.87 1i17A9 ALA 95 H 0.02 0.39 -0.30 -0.55 8.40 7.97 1i17A9 ALA 95 HA 0.03 -0.01 0.48 -0.75 4.34 4.08 1i17A9 ALA 95 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1i17A9 LYS 96 H 0.02 0.33 -0.32 -0.55 8.42 7.91 1i17A9 LYS 96 HA -0.21 -0.06 0.39 -0.75 4.32 3.68 1i17A9 LYS 96 HB2 0.08 0.09 0.10 -0.04 1.87 2.10 1i17A9 LYS 96 HB3 -0.02 -0.12 0.00 -0.04 1.79 1.61 1i17A9 LYS 96 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1i17A9 LYS 96 HG3 0.03 0.21 0.15 -0.04 1.46 1.81 1i17A9 LYS 96 HD2 0.15 -0.04 -0.02 -0.04 1.69 1.74 1i17A9 LYS 96 HD3 0.16 -0.08 -0.04 -0.04 1.68 1.68 1i17A9 LYS 96 HE2 0.06 0.03 -0.20 -0.04 2.99 2.84 1i17A9 LYS 96 HE3 0.13 -0.07 -0.13 -0.04 2.99 2.87 1i17A9 HIS 97 H -0.41 0.15 0.24 -0.55 8.41 7.85 1i17A9 HIS 97 HA -0.31 0.11 0.80 -0.75 4.63 4.48 1i17A9 HIS 97 HB2 0.04 -0.03 -0.03 -0.04 3.26 3.20 1i17A9 HIS 97 HB3 0.11 0.18 -0.15 -0.04 3.20 3.30 1i17A9 HIS 97 HD2 0.03 0.05 0.01 -0.04 6.97 7.02 1i17A9 HIS 97 HE1 -0.05 -0.03 0.01 -0.04 7.75 7.63 1i17A9 CYS 98 H -1.36 0.19 0.11 -0.55 8.50 6.88 1i17A9 CYS 98 HA -0.71 0.15 0.82 -0.75 4.58 4.09 1i17A9 CYS 98 HB2 -2.57 -0.00 0.01 -0.04 2.97 0.37 1i17A9 CYS 98 HB3 -2.33 -0.07 -0.03 -0.04 2.97 0.50 1i17A9 ASP 99 H -0.47 0.19 0.14 -0.55 8.40 7.71 1i17A9 ASP 99 HA -0.18 0.14 0.39 -0.75 4.63 4.22 1i17A9 ASP 99 HB2 -0.14 0.05 0.12 -0.04 2.71 2.70 1i17A9 ASP 99 HB3 -0.12 -0.05 0.11 -0.04 2.70 2.61 1i17A9 PHE 100 H -0.53 0.01 -0.15 -0.55 8.34 7.12 1i17A9 PHE 100 HA 0.02 0.13 0.39 -0.75 4.62 4.41 1i17A9 PHE 100 HB2 0.03 -0.02 0.05 -0.04 3.15 3.17 1i17A9 PHE 100 HB3 -0.01 0.04 0.04 -0.04 3.06 3.08 1i17A9 PHE 100 HD2 0.05 0.06 -0.32 -0.04 7.28 7.03 1i17A9 PHE 100 HE2 -0.01 0.15 -0.32 -0.04 7.38 7.16 1i17A9 PHE 100 HZ -0.13 -0.15 -0.07 -0.04 7.32 6.92 1i17A9 TRP 101 H -0.05 0.19 -0.60 -0.55 7.97 6.96 1i17A9 TRP 101 HA 0.20 -0.02 0.28 -0.75 4.62 4.32 1i17A9 TRP 101 HB2 -0.09 0.25 0.07 -0.04 3.23 3.42 1i17A9 TRP 101 HB3 0.01 -0.07 0.02 -0.04 3.23 3.14 1i17A9 TRP 101 HD1 0.31 0.01 -0.06 -0.04 7.22 7.44 1i17A9 TRP 101 HE1 0.20 0.59 -0.05 -0.04 10.20 10.90 1i17A9 TRP 101 HE3 -0.02 0.06 -0.13 -0.04 7.59 7.46 1i17A9 TRP 101 HZ2 0.06 0.08 -0.31 -0.04 7.44 7.23 1i17A9 TRP 101 HZ3 0.04 0.17 0.09 -0.04 7.13 7.39 1i17A9 TRP 101 HH2 0.03 0.17 0.07 -0.04 7.19 7.43 1i17A9 LEU 102 H 0.19 0.07 0.19 -0.55 8.37 8.27 1i17A9 LEU 102 HA 0.07 0.26 0.68 -0.75 4.35 4.61 1i17A9 LEU 102 HB2 0.05 -0.04 0.13 -0.04 1.64 1.74 1i17A9 LEU 102 HB3 0.04 -0.06 0.24 -0.04 1.64 1.81 1i17A9 LEU 102 HG 0.11 0.21 -0.15 -0.04 1.64 1.77 1i17A9 LEU 102 HD13 0.15 -0.01 -0.00 -0.04 0.93 1.02 1i17A9 LEU 102 HD23 0.05 0.00 0.04 -0.04 0.89 0.94 1i17A9 GLU 103 H -0.01 0.21 0.17 -0.55 8.60 8.42 1i17A9 GLU 103 HA -0.07 0.20 0.32 -0.75 4.29 3.99 1i17A9 GLU 103 HB2 -0.05 0.07 0.09 -0.04 2.09 2.16 1i17A9 GLU 103 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 1i17A9 GLU 103 HG2 -0.02 -0.08 0.12 -0.04 2.34 2.32 1i17A9 GLU 103 HG3 -0.04 0.03 -0.06 -0.04 2.34 2.23 1i17A9 ARG 104 H -0.09 0.05 -0.27 -0.55 8.46 7.60 1i17A9 ARG 104 HA -0.14 0.10 0.50 -0.75 4.34 4.04 1i17A9 ARG 104 HB2 -0.09 -0.02 0.14 -0.04 1.90 1.89 1i17A9 ARG 104 HB3 -0.06 -0.01 0.08 -0.04 1.80 1.77 1i17A9 ARG 104 HG2 -0.13 0.02 -0.29 -0.04 1.67 1.24 1i17A9 ARG 104 HG3 0.00 0.09 -0.05 -0.04 1.67 1.67 1i17A9 ARG 104 HD2 -0.05 -0.21 -0.12 -0.04 3.22 2.80 1i17A9 ARG 104 HD3 0.11 0.18 0.02 -0.04 3.22 3.49 1i17A9 GLY 105 H -0.42 0.42 -0.35 -0.55 8.43 7.53 1i17A9 GLY 105 HA2 -1.48 -0.07 0.85 -0.51 4.01 2.80 1i17A9 GLY 105 HA3 -2.60 0.01 0.25 -0.51 4.01 1.16 1i17A9 ALA 106 H -0.30 0.48 0.10 -0.55 8.40 8.13 1i17A9 ALA 106 HA 0.12 0.02 0.37 -0.75 4.34 4.10 1i17A9 ALA 106 HB3 0.08 0.00 -0.04 -0.04 1.41 1.41 1i17A9 ALA 107 H -0.03 0.26 0.26 -0.55 8.40 8.35 1i17A9 ALA 107 HA -0.02 0.10 0.34 -0.75 4.34 4.01 1i17A9 ALA 107 HB3 -0.08 0.03 -0.07 -0.04 1.41 1.25