============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 13.922 -2.897 2.946 -99.200 -91.000 PHE 10 1.000 4.883 1.966 -4.148 -99.200 -91.000 HIS 11 0.900 8.761 -2.537 -5.404 -99.200 -91.000 PHE 13 1.000 11.635 1.764 2.640 -99.200 -91.000 TYR 17 0.840 3.969 -2.892 8.873 -99.200 -91.000 TYR 21 0.840 0.640 -8.437 8.311 -99.200 -91.000 PHE 30 1.000 3.007 -12.484 2.469 -99.200 -91.000 HIS 32 0.900 -7.646 -11.987 -0.791 -99.200 -91.000 HIS 33 0.900 -2.467 -9.213 2.608 -99.200 -91.000 PHE 40 1.000 2.372 -2.834 -14.043 -99.200 -91.000 TYR 43 0.840 10.011 0.437 -10.301 -99.200 -91.000 PHE 49 1.000 8.028 15.131 3.474 -99.200 -91.000 HIS 50 0.900 9.128 13.825 -2.369 -99.200 -91.000 PHE 56 1.000 1.526 7.331 -4.683 -99.200 -91.000 TYR 60 0.840 -0.096 3.666 -7.454 -99.200 -91.000 TYR 63 0.840 -0.285 2.940 -12.691 -99.200 -91.000 TYR 85 0.840 6.270 1.155 5.782 -99.200 -91.000 TYR 94 0.840 8.871 8.358 6.856 -99.200 -91.000 PHE 100 1.000 -10.002 7.798 4.928 -99.200 -91.000 PHE 103 1.000 -8.901 10.030 -2.028 -99.200 -91.000 HIS 107 0.900 -14.769 22.417 11.224 -99.200 -91.000 HIS 108 0.900 -10.338 26.028 5.512 -99.200 -91.000 HIS 109 0.900 -6.903 22.816 10.979 -99.200 -91.000 HIS 110 0.900 -13.225 30.189 13.454 -99.200 -91.000 HIS 111 0.900 -7.382 33.303 13.547 -99.200 -91.000 HIS 112 0.900 -4.966 29.896 19.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keyA17 MET 1 HA -0.02 -0.09 0.22 -0.75 4.52 3.88 2keyA17 MET 1 HB2 -0.02 0.02 -0.04 -0.04 2.15 2.08 2keyA17 MET 1 HB3 -0.01 -0.02 0.05 -0.04 2.03 2.00 2keyA17 MET 1 HG2 -0.01 -0.02 0.06 -0.04 2.63 2.62 2keyA17 MET 1 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.53 2keyA17 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 2keyA17 ASN 2 H -0.03 0.21 0.09 -0.55 8.53 8.25 2keyA17 ASN 2 HA -0.02 0.11 0.42 -0.75 4.76 4.52 2keyA17 ASN 2 HB2 -0.01 0.15 -0.37 -0.04 2.88 2.61 2keyA17 ASN 2 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.71 2keyA17 ASN 2 HD21 -0.00 0.06 -0.01 -0.04 7.03 7.03 2keyA17 ASN 2 HD22 0.00 -0.03 0.03 -0.04 7.74 7.71 2keyA17 ASN 3 H -0.02 0.11 0.09 -0.55 8.53 8.17 2keyA17 ASN 3 HA -0.03 0.00 0.40 -0.75 4.76 4.38 2keyA17 ASN 3 HB2 -0.03 -0.02 -0.07 -0.04 2.88 2.71 2keyA17 ASN 3 HB3 -0.05 0.26 0.18 -0.04 2.79 3.14 2keyA17 ASN 3 HD21 -0.05 0.03 -0.00 -0.04 7.03 6.96 2keyA17 ASN 3 HD22 -0.06 0.02 -0.07 -0.04 7.74 7.59 2keyA17 PRO 4 HA -0.13 0.19 0.40 -0.51 4.44 4.39 2keyA17 PRO 4 HB2 0.06 0.03 0.03 -0.04 2.28 2.35 2keyA17 PRO 4 HB3 0.01 0.07 0.03 -0.04 2.02 2.08 2keyA17 PRO 4 HG2 0.04 0.05 0.01 -0.04 2.03 2.08 2keyA17 PRO 4 HG3 0.03 0.07 0.05 -0.04 2.03 2.13 2keyA17 PRO 4 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 2keyA17 PRO 4 HD3 -0.01 0.05 0.18 -0.04 3.65 3.83 2keyA17 SER 5 H -0.07 0.10 -0.28 -0.55 8.46 7.67 2keyA17 SER 5 HA -0.04 0.09 0.45 -0.75 4.49 4.24 2keyA17 SER 5 HB2 0.04 0.06 0.17 -0.04 3.95 4.17 2keyA17 SER 5 HB3 0.05 -0.01 0.08 -0.04 3.93 4.01 2keyA17 ASP 6 H -0.71 0.65 -0.43 -0.55 8.40 7.37 2keyA17 ASP 6 HA -0.24 0.16 0.48 -0.75 4.63 4.27 2keyA17 ASP 6 HB2 -0.33 0.12 -0.05 -0.04 2.71 2.40 2keyA17 ASP 6 HB3 -0.57 -0.01 -0.02 -0.04 2.70 2.06 2keyA17 PHE 7 H -0.67 0.09 -0.28 -0.55 8.34 6.92 2keyA17 PHE 7 HA -0.29 0.11 0.81 -0.75 4.62 4.50 2keyA17 PHE 7 HB2 -1.46 0.03 -0.02 -0.04 3.15 1.65 2keyA17 PHE 7 HB3 -0.69 -0.15 -0.07 -0.04 3.06 2.11 2keyA17 PHE 7 HD2 -0.49 -0.02 -0.05 -0.04 7.28 6.67 2keyA17 PHE 7 HE2 -0.12 0.01 -0.00 -0.04 7.38 7.23 2keyA17 PHE 7 HZ -0.08 0.01 0.01 -0.04 7.32 7.22 2keyA17 LYS 8 H -0.12 0.15 0.17 -0.55 8.42 8.07 2keyA17 LYS 8 HA 0.03 0.19 0.61 -0.75 4.32 4.39 2keyA17 LYS 8 HB2 -0.13 -0.05 0.11 -0.04 1.87 1.76 2keyA17 LYS 8 HB3 -0.05 0.07 0.10 -0.04 1.79 1.88 2keyA17 LYS 8 HG2 -0.05 0.03 -0.05 -0.04 1.46 1.35 2keyA17 LYS 8 HG3 -0.09 0.06 -0.03 -0.04 1.46 1.35 2keyA17 LYS 8 HD2 -0.10 -0.00 0.02 -0.04 1.69 1.57 2keyA17 LYS 8 HD3 -0.07 0.01 0.00 -0.04 1.68 1.58 2keyA17 LYS 8 HE2 -0.12 0.01 0.02 -0.04 2.99 2.86 2keyA17 LYS 8 HE3 -0.10 0.04 0.04 -0.04 2.99 2.93 2keyA17 SER 9 H -0.10 0.01 0.02 -0.55 8.46 7.84 2keyA17 SER 9 HA 0.15 0.13 0.71 -0.75 4.49 4.73 2keyA17 SER 9 HB2 -0.41 -0.08 -0.07 -0.04 3.95 3.35 2keyA17 SER 9 HB3 0.02 -0.06 -0.03 -0.04 3.93 3.82 2keyA17 PHE 10 H 0.30 0.44 0.03 -0.55 8.34 8.57 2keyA17 PHE 10 HA 0.05 0.08 0.39 -0.75 4.62 4.39 2keyA17 PHE 10 HB2 -0.01 0.01 0.07 -0.04 3.15 3.18 2keyA17 PHE 10 HB3 -0.03 0.08 0.15 -0.04 3.06 3.23 2keyA17 PHE 10 HD2 0.08 0.15 0.02 -0.04 7.28 7.50 2keyA17 PHE 10 HE2 0.21 -0.25 0.04 -0.04 7.38 7.33 2keyA17 PHE 10 HZ 0.30 0.03 -0.20 -0.04 7.32 7.41 2keyA17 HIS 11 H -0.92 0.16 -0.16 -0.55 8.41 6.94 2keyA17 HIS 11 HA -0.09 0.07 0.32 -0.75 4.63 4.17 2keyA17 HIS 11 HB2 -0.09 0.04 0.01 -0.04 3.26 3.19 2keyA17 HIS 11 HB3 -0.54 0.14 0.07 -0.04 3.20 2.83 2keyA17 HIS 11 HD2 -0.03 -0.02 -0.36 -0.04 6.97 6.51 2keyA17 HIS 11 HE1 -0.19 0.02 -0.06 -0.04 7.75 7.47 2keyA17 ASP 12 H -0.50 0.10 -0.56 -0.55 8.40 6.89 2keyA17 ASP 12 HA -0.09 0.19 0.63 -0.75 4.63 4.61 2keyA17 ASP 12 HB2 -0.21 0.07 0.15 -0.04 2.71 2.68 2keyA17 ASP 12 HB3 0.07 0.07 0.06 -0.04 2.70 2.87 2keyA17 PHE 13 H -0.06 0.45 0.02 -0.55 8.34 8.19 2keyA17 PHE 13 HA -0.77 0.08 0.38 -0.75 4.62 3.56 2keyA17 PHE 13 HB2 -0.32 -0.01 0.17 -0.04 3.15 2.95 2keyA17 PHE 13 HB3 -0.80 0.01 -0.03 -0.04 3.06 2.19 2keyA17 PHE 13 HD2 -0.12 0.06 -0.17 -0.04 7.28 7.01 2keyA17 PHE 13 HE2 0.07 0.04 -0.17 -0.04 7.38 7.29 2keyA17 PHE 13 HZ 0.13 0.04 -0.05 -0.04 7.32 7.39 2keyA17 VAL 14 H -0.14 0.78 0.02 -0.55 8.24 8.34 2keyA17 VAL 14 HA -0.25 0.02 0.40 -0.75 4.13 3.54 2keyA17 VAL 14 HB 0.07 0.07 0.02 -0.04 2.12 2.23 2keyA17 VAL 14 HG13 0.14 -0.01 -0.15 -0.04 0.97 0.91 2keyA17 VAL 14 HG23 -0.02 0.00 0.06 -0.04 0.95 0.95 2keyA17 ALA 15 H -0.04 0.22 -0.60 -0.55 8.40 7.44 2keyA17 ALA 15 HA 0.13 0.01 0.36 -0.75 4.34 4.09 2keyA17 ALA 15 HB3 0.08 0.09 0.14 -0.04 1.41 1.67 2keyA17 SER 16 H -0.14 0.45 -0.24 -0.55 8.46 7.98 2keyA17 SER 16 HA 0.03 0.06 0.44 -0.75 4.49 4.26 2keyA17 SER 16 HB2 -0.33 0.05 0.11 -0.04 3.95 3.75 2keyA17 SER 16 HB3 -0.36 0.08 0.14 -0.04 3.93 3.75 2keyA17 TYR 17 H 0.07 0.50 -0.09 -0.55 8.29 8.22 2keyA17 TYR 17 HA 0.11 0.04 0.44 -0.75 4.56 4.40 2keyA17 TYR 17 HB2 0.23 0.02 0.10 -0.04 3.06 3.38 2keyA17 TYR 17 HB3 0.11 0.06 0.14 -0.04 2.98 3.25 2keyA17 TYR 17 HD2 0.17 0.03 -0.09 -0.04 7.15 7.21 2keyA17 TYR 17 HE2 -0.03 -0.00 -0.07 -0.04 6.85 6.70 2keyA17 MET 18 H 0.27 0.69 -0.17 -0.55 8.47 8.72 2keyA17 MET 18 HA 0.56 -0.01 0.39 -0.75 4.52 4.70 2keyA17 MET 18 HB2 0.33 0.12 0.10 -0.04 2.15 2.66 2keyA17 MET 18 HB3 0.33 0.10 0.13 -0.04 2.03 2.55 2keyA17 MET 18 HG2 0.38 -0.01 -0.06 -0.04 2.63 2.90 2keyA17 MET 18 HG3 0.68 -0.04 -0.11 -0.04 2.56 3.04 2keyA17 MET 18 HE3 0.22 0.01 -0.03 -0.04 2.10 2.26 2keyA17 LYS 19 H 0.14 0.65 -0.17 -0.55 8.42 8.48 2keyA17 LYS 19 HA -0.25 -0.03 0.36 -0.75 4.32 3.65 2keyA17 LYS 19 HB2 0.08 0.07 0.14 -0.04 1.87 2.11 2keyA17 LYS 19 HB3 0.02 0.13 0.18 -0.04 1.79 2.08 2keyA17 LYS 19 HG2 -0.12 -0.05 0.02 -0.04 1.46 1.27 2keyA17 LYS 19 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.38 2keyA17 LYS 19 HD2 -0.01 0.03 -0.13 -0.04 1.69 1.54 2keyA17 LYS 19 HD3 -0.08 0.00 -0.48 -0.04 1.68 1.08 2keyA17 LYS 19 HE2 -0.03 -0.00 -0.07 -0.04 2.99 2.85 2keyA17 LYS 19 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.81 2keyA17 THR 20 H -0.01 0.41 -0.43 -0.55 8.28 7.71 2keyA17 THR 20 HA -0.05 0.02 0.31 -0.75 4.39 3.92 2keyA17 THR 20 HB -0.11 0.15 0.21 -0.04 4.32 4.53 2keyA17 THR 20 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 2keyA17 TYR 21 H 0.05 0.45 -0.05 -0.55 8.29 8.19 2keyA17 TYR 21 HA -0.10 0.11 0.59 -0.75 4.56 4.41 2keyA17 TYR 21 HB2 -0.09 -0.04 0.12 -0.04 3.06 3.01 2keyA17 TYR 21 HB3 -0.24 0.04 0.10 -0.04 2.98 2.83 2keyA17 TYR 21 HD2 -0.09 0.08 0.04 -0.04 7.15 7.15 2keyA17 TYR 21 HE2 0.12 -0.06 -0.02 -0.04 6.85 6.84 2keyA17 SER 22 H -0.43 0.39 -0.41 -0.55 8.46 7.47 2keyA17 SER 22 HA -0.55 -0.08 0.41 -0.75 4.49 3.52 2keyA17 SER 22 HB2 -0.75 0.07 0.04 -0.04 3.95 3.27 2keyA17 SER 22 HB3 -0.63 0.19 0.09 -0.04 3.93 3.54 2keyA17 ARG 23 H -0.19 0.27 -0.70 -0.55 8.46 7.29 2keyA17 ARG 23 HA -0.14 0.04 0.35 -0.75 4.34 3.84 2keyA17 ARG 23 HB2 -0.07 0.02 0.05 -0.04 1.90 1.86 2keyA17 ARG 23 HB3 -0.07 -0.07 0.07 -0.04 1.80 1.70 2keyA17 ARG 23 HG2 -0.10 -0.08 0.03 -0.04 1.67 1.49 2keyA17 ARG 23 HG3 -0.11 0.28 0.14 -0.04 1.67 1.94 2keyA17 ARG 23 HD2 -0.05 -0.05 0.05 -0.04 3.22 3.14 2keyA17 ARG 23 HD3 -0.04 0.00 0.07 -0.04 3.22 3.21 2keyA17 ARG 24 H -0.10 0.30 -0.40 -0.55 8.46 7.71 2keyA17 ARG 24 HA -0.03 0.10 0.66 -0.75 4.34 4.32 2keyA17 ARG 24 HB2 0.02 0.05 0.12 -0.04 1.90 2.04 2keyA17 ARG 24 HB3 0.01 -0.07 0.04 -0.04 1.80 1.74 2keyA17 ARG 24 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 2keyA17 ARG 24 HG3 0.00 0.05 0.05 -0.04 1.67 1.73 2keyA17 ARG 24 HD2 0.06 0.00 0.04 -0.04 3.22 3.29 2keyA17 ARG 24 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 2keyA17 LEU 25 H -0.10 0.11 -0.09 -0.55 8.37 7.74 2keyA17 LEU 25 HA -0.01 0.09 0.50 -0.75 4.35 4.18 2keyA17 LEU 25 HB2 0.03 -0.15 0.15 -0.04 1.64 1.63 2keyA17 LEU 25 HB3 0.04 -0.00 0.05 -0.04 1.64 1.68 2keyA17 LEU 25 HG -0.18 0.05 0.13 -0.04 1.64 1.59 2keyA17 LEU 25 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.65 2keyA17 LEU 25 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2keyA17 GLU 26 H 0.01 0.02 0.17 -0.55 8.60 8.26 2keyA17 GLU 26 HA -0.02 0.30 0.71 -0.75 4.29 4.52 2keyA17 GLU 26 HB2 0.01 -0.09 0.18 -0.04 2.09 2.14 2keyA17 GLU 26 HB3 -0.00 0.15 0.12 -0.04 1.99 2.22 2keyA17 GLU 26 HG2 0.02 0.09 0.13 -0.04 2.34 2.54 2keyA17 GLU 26 HG3 0.03 -0.38 -0.08 -0.04 2.34 1.86 2keyA17 ILE 27 H 0.01 0.23 0.18 -0.55 8.25 8.12 2keyA17 ILE 27 HA 0.16 0.15 0.40 -0.75 4.18 4.13 2keyA17 ILE 27 HB 0.04 -0.01 0.11 -0.04 1.89 1.99 2keyA17 ILE 27 HG12 0.00 0.00 0.10 -0.04 1.49 1.56 2keyA17 ILE 27 HG13 0.03 0.05 0.04 -0.04 1.21 1.29 2keyA17 ILE 27 HG23 0.10 0.01 -0.03 -0.04 0.93 0.97 2keyA17 ILE 27 HD13 0.04 0.03 -0.03 -0.04 0.88 0.87 2keyA17 GLY 28 H 0.03 0.07 -0.19 -0.55 8.43 7.79 2keyA17 GLY 28 HA2 0.01 0.11 0.30 -0.51 4.01 3.92 2keyA17 GLY 28 HA3 0.01 0.07 0.27 -0.51 4.01 3.85 2keyA17 THR 29 H 0.04 0.10 -0.20 -0.55 8.28 7.68 2keyA17 THR 29 HA 0.07 0.13 0.56 -0.75 4.39 4.39 2keyA17 THR 29 HB 0.07 -0.00 0.06 -0.04 4.32 4.40 2keyA17 THR 29 HG23 0.09 0.02 0.02 -0.04 1.22 1.31 2keyA17 PHE 30 H 0.12 0.35 -0.14 -0.55 8.34 8.11 2keyA17 PHE 30 HA -0.34 0.06 0.38 -0.75 4.62 3.97 2keyA17 PHE 30 HB2 -0.11 0.12 0.03 -0.04 3.15 3.15 2keyA17 PHE 30 HB3 -0.09 -0.03 0.16 -0.04 3.06 3.06 2keyA17 PHE 30 HD2 -0.05 -0.03 -0.04 -0.04 7.28 7.12 2keyA17 PHE 30 HE2 0.00 -0.02 -0.16 -0.04 7.38 7.16 2keyA17 PHE 30 HZ 0.00 0.02 -0.08 -0.04 7.32 7.22 2keyA17 ARG 31 H -0.02 0.83 -0.08 -0.55 8.46 8.64 2keyA17 ARG 31 HA -0.37 -0.00 0.33 -0.75 4.34 3.54 2keyA17 ARG 31 HB2 -0.07 -0.06 0.08 -0.04 1.90 1.81 2keyA17 ARG 31 HB3 -0.03 0.04 0.10 -0.04 1.80 1.88 2keyA17 ARG 31 HG2 -0.00 0.23 0.13 -0.04 1.67 1.99 2keyA17 ARG 31 HG3 -0.00 -0.02 -0.24 -0.04 1.67 1.36 2keyA17 ARG 31 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.10 2keyA17 ARG 31 HD3 0.01 -0.05 -0.11 -0.04 3.22 3.03 2keyA17 HIS 32 H -0.06 0.27 -0.62 -0.55 8.41 7.45 2keyA17 HIS 32 HA -0.06 0.02 0.33 -0.75 4.63 4.17 2keyA17 HIS 32 HB2 -0.03 0.12 0.19 -0.04 3.26 3.51 2keyA17 HIS 32 HB3 -0.04 0.20 0.15 -0.04 3.20 3.46 2keyA17 HIS 32 HD2 0.00 -0.01 0.09 -0.04 6.97 7.01 2keyA17 HIS 32 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.72 2keyA17 HIS 33 H -0.50 0.43 -0.27 -0.55 8.41 7.53 2keyA17 HIS 33 HA -0.14 0.15 0.90 -0.75 4.63 4.79 2keyA17 HIS 33 HB2 -0.01 -0.05 0.14 -0.04 3.26 3.30 2keyA17 HIS 33 HB3 -0.07 -0.01 -0.01 -0.04 3.20 3.06 2keyA17 HIS 33 HD2 0.03 -0.05 -0.22 -0.04 6.97 6.68 2keyA17 HIS 33 HE1 0.23 -0.08 -0.13 -0.04 7.75 7.73 2keyA17 LYS 34 H -0.27 0.20 -0.37 -0.55 8.42 7.42 2keyA17 LYS 34 HA -0.10 0.13 0.77 -0.75 4.32 4.38 2keyA17 LYS 34 HB2 -0.88 0.12 -0.03 -0.04 1.87 1.03 2keyA17 LYS 34 HB3 -0.46 -0.06 0.14 -0.04 1.79 1.36 2keyA17 LYS 34 HG2 -0.18 -0.05 -0.28 -0.04 1.46 0.91 2keyA17 LYS 34 HG3 -0.27 0.00 -0.02 -0.04 1.46 1.14 2keyA17 LYS 34 HD2 -0.91 0.02 -0.11 -0.04 1.69 0.65 2keyA17 LYS 34 HD3 -0.32 -0.03 -0.09 -0.04 1.68 1.20 2keyA17 LYS 34 HE2 -0.05 -0.01 -0.08 -0.04 2.99 2.81 2keyA17 LYS 34 HE3 0.00 0.01 -0.06 -0.04 2.99 2.91 2keyA17 SER 35 H -0.11 0.66 0.12 -0.55 8.46 8.59 2keyA17 SER 35 HA -0.04 0.04 0.15 -0.75 4.49 3.88 2keyA17 SER 35 HB2 -0.04 0.08 0.14 -0.04 3.95 4.09 2keyA17 SER 35 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 2keyA17 CYS 36 H -0.01 0.13 -0.44 -0.55 8.50 7.63 2keyA17 CYS 36 HA 0.03 0.09 0.41 -0.75 4.58 4.35 2keyA17 CYS 36 HB2 0.04 -0.02 0.05 -0.04 2.97 2.99 2keyA17 CYS 36 HB3 0.03 0.00 0.02 -0.04 2.97 2.98 2keyA17 MET 37 H 0.06 0.20 -0.10 -0.55 8.47 8.09 2keyA17 MET 37 HA 0.13 0.02 0.37 -0.75 4.52 4.28 2keyA17 MET 37 HB2 0.15 -0.01 0.10 -0.04 2.15 2.35 2keyA17 MET 37 HB3 0.09 0.12 0.07 -0.04 2.03 2.27 2keyA17 MET 37 HG2 0.09 0.04 -0.09 -0.04 2.63 2.62 2keyA17 MET 37 HG3 0.22 -0.03 0.04 -0.04 2.56 2.75 2keyA17 MET 37 HE3 0.28 -0.01 -0.00 -0.04 2.10 2.33 2keyA17 ARG 38 H 0.02 0.40 -0.34 -0.55 8.46 8.00 2keyA17 ARG 38 HA 0.01 0.04 0.32 -0.75 4.34 3.95 2keyA17 ARG 38 HB2 -0.03 0.19 -0.08 -0.04 1.90 1.94 2keyA17 ARG 38 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.73 2keyA17 ARG 38 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.61 2keyA17 ARG 38 HG3 -0.02 -0.05 -0.09 -0.04 1.67 1.47 2keyA17 ARG 38 HD2 -0.00 -0.02 -0.14 -0.04 3.22 3.02 2keyA17 ARG 38 HD3 -0.00 0.07 -0.11 -0.04 3.22 3.13 2keyA17 LYS 39 H 0.04 0.44 -0.22 -0.55 8.42 8.12 2keyA17 LYS 39 HA 0.01 0.02 0.34 -0.75 4.32 3.94 2keyA17 LYS 39 HB2 0.03 0.03 0.17 -0.04 1.87 2.06 2keyA17 LYS 39 HB3 0.08 0.07 0.26 -0.04 1.79 2.15 2keyA17 LYS 39 HG2 0.08 0.03 -0.24 -0.04 1.46 1.28 2keyA17 LYS 39 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.41 2keyA17 LYS 39 HD2 0.08 -0.01 0.03 -0.04 1.69 1.75 2keyA17 LYS 39 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 2keyA17 LYS 39 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2keyA17 LYS 39 HE3 0.03 0.06 0.02 -0.04 2.99 3.06 2keyA17 PHE 40 H 0.19 0.26 0.01 -0.55 8.34 8.25 2keyA17 PHE 40 HA -0.00 0.10 0.37 -0.75 4.62 4.34 2keyA17 PHE 40 HB2 0.00 0.02 0.12 -0.04 3.15 3.25 2keyA17 PHE 40 HB3 0.04 -0.10 0.03 -0.04 3.06 2.98 2keyA17 PHE 40 HD2 0.01 -0.04 -0.04 -0.04 7.28 7.17 2keyA17 PHE 40 HE2 0.00 0.01 0.00 -0.04 7.38 7.35 2keyA17 PHE 40 HZ 0.00 0.00 -0.01 -0.04 7.32 7.28 2keyA17 LYS 41 H 0.09 0.20 -0.57 -0.55 8.42 7.60 2keyA17 LYS 41 HA -0.12 0.13 0.29 -0.75 4.32 3.87 2keyA17 LYS 41 HB2 -0.21 -0.14 0.14 -0.04 1.87 1.63 2keyA17 LYS 41 HB3 -0.06 0.23 -0.03 -0.04 1.79 1.89 2keyA17 LYS 41 HG2 -0.06 0.15 -0.47 -0.04 1.46 1.03 2keyA17 LYS 41 HG3 0.04 -0.09 0.05 -0.04 1.46 1.43 2keyA17 LYS 41 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.56 2keyA17 LYS 41 HD3 -0.03 0.05 -0.02 -0.04 1.68 1.64 2keyA17 LYS 41 HE2 -0.05 0.05 -0.02 -0.04 2.99 2.93 2keyA17 LYS 41 HE3 0.06 -0.06 0.00 -0.04 2.99 2.95 2keyA17 GLU 42 H 0.24 -0.01 -0.36 -0.55 8.60 7.92 2keyA17 GLU 42 HA 0.13 0.12 0.24 -0.75 4.29 4.03 2keyA17 GLU 42 HB2 0.31 -0.04 -0.03 -0.04 2.09 2.28 2keyA17 GLU 42 HB3 0.52 0.08 -0.01 -0.04 1.99 2.54 2keyA17 GLU 42 HG2 0.28 -0.01 0.03 -0.04 2.34 2.59 2keyA17 GLU 42 HG3 0.48 -0.06 -0.10 -0.04 2.34 2.62 2keyA17 TYR 43 H -0.17 0.26 0.18 -0.55 8.29 8.01 2keyA17 TYR 43 HA 0.15 -0.00 0.66 -0.75 4.56 4.61 2keyA17 TYR 43 HB2 0.15 -0.03 -0.10 -0.04 3.06 3.03 2keyA17 TYR 43 HB3 0.33 0.11 -0.14 -0.04 2.98 3.24 2keyA17 TYR 43 HD2 0.07 0.11 -0.06 -0.04 7.15 7.23 2keyA17 TYR 43 HE2 0.05 0.04 0.03 -0.04 6.85 6.93 2keyA17 CYS 44 H 0.90 0.16 0.05 -0.55 8.50 9.06 2keyA17 CYS 44 HA 0.23 0.23 0.91 -0.75 4.58 5.20 2keyA17 CYS 44 HB2 0.40 0.01 0.09 -0.04 2.97 3.43 2keyA17 CYS 44 HB3 0.27 0.02 0.24 -0.04 2.97 3.46 2keyA17 GLU 45 H 0.43 0.33 -0.47 -0.55 8.60 8.34 2keyA17 GLU 45 HA 0.26 0.06 0.33 -0.75 4.29 4.19 2keyA17 GLU 45 HB2 0.13 0.10 0.27 -0.04 2.09 2.55 2keyA17 GLU 45 HB3 0.12 0.02 0.05 -0.04 1.99 2.14 2keyA17 GLU 45 HG2 0.16 0.04 -0.01 -0.04 2.34 2.48 2keyA17 GLU 45 HG3 0.14 -0.05 -0.29 -0.04 2.34 2.09 2keyA17 GLY 46 H 0.15 0.51 0.19 -0.55 8.43 8.74 2keyA17 GLY 46 HA2 0.15 0.36 0.92 -0.51 4.01 4.92 2keyA17 GLY 46 HA3 0.13 -0.00 0.45 -0.51 4.01 4.08 2keyA17 LEU 47 H 0.10 0.27 0.04 -0.55 8.37 8.23 2keyA17 LEU 47 HA -0.06 0.02 0.29 -0.75 4.35 3.85 2keyA17 LEU 47 HB2 0.25 0.03 0.23 -0.04 1.64 2.12 2keyA17 LEU 47 HB3 0.02 0.00 0.01 -0.04 1.64 1.63 2keyA17 LEU 47 HG -0.02 -0.07 0.03 -0.04 1.64 1.54 2keyA17 LEU 47 HD13 -0.03 0.01 -0.32 -0.04 0.93 0.55 2keyA17 LEU 47 HD23 -0.38 -0.02 -0.02 -0.04 0.89 0.42 2keyA17 GLN 48 H -0.12 0.14 0.11 -0.55 8.47 8.05 2keyA17 GLN 48 HA 0.14 0.32 0.84 -0.75 4.36 4.90 2keyA17 GLN 48 HB2 0.15 0.00 0.04 -0.04 2.15 2.30 2keyA17 GLN 48 HB3 0.06 -0.16 0.17 -0.04 2.02 2.06 2keyA17 GLN 48 HG2 0.10 0.05 0.03 -0.04 2.40 2.53 2keyA17 GLN 48 HG3 0.16 0.10 0.09 -0.04 2.39 2.70 2keyA17 GLN 48 HE21 0.08 0.29 -0.13 -0.04 6.97 7.16 2keyA17 GLN 48 HE22 0.10 -0.04 -0.12 -0.04 7.69 7.60 2keyA17 PHE 49 H 0.15 0.25 0.17 -0.55 8.34 8.36 2keyA17 PHE 49 HA -0.12 0.15 0.41 -0.75 4.62 4.31 2keyA17 PHE 49 HB2 -0.16 0.02 0.14 -0.04 3.15 3.11 2keyA17 PHE 49 HB3 -0.34 0.12 0.15 -0.04 3.06 2.94 2keyA17 PHE 49 HD2 -0.10 0.00 -0.02 -0.04 7.28 7.13 2keyA17 PHE 49 HE2 -0.05 0.03 0.01 -0.04 7.38 7.33 2keyA17 PHE 49 HZ -0.06 0.04 0.02 -0.04 7.32 7.27 2keyA17 HIS 50 H -0.75 0.08 -0.12 -0.55 8.41 7.08 2keyA17 HIS 50 HA -0.33 0.15 0.42 -0.75 4.63 4.11 2keyA17 HIS 50 HB2 -0.32 0.05 0.11 -0.04 3.26 3.06 2keyA17 HIS 50 HB3 -0.97 0.01 0.08 -0.04 3.20 2.28 2keyA17 HIS 50 HD2 -0.14 0.02 -0.05 -0.04 6.97 6.77 2keyA17 HIS 50 HE1 -0.09 0.02 -0.05 -0.04 7.75 7.58 2keyA17 GLU 51 H -0.37 0.25 -0.79 -0.55 8.60 7.14 2keyA17 GLU 51 HA -0.42 0.21 0.81 -0.75 4.29 4.13 2keyA17 GLU 51 HB2 -0.36 -0.27 0.10 -0.04 2.09 1.52 2keyA17 GLU 51 HB3 -0.41 0.06 0.16 -0.04 1.99 1.76 2keyA17 GLU 51 HG2 -0.43 0.10 -0.02 -0.04 2.34 1.94 2keyA17 GLU 51 HG3 -1.49 -0.07 -0.28 -0.04 2.34 0.46 2keyA17 LEU 52 H -0.24 0.35 -0.36 -0.55 8.37 7.57 2keyA17 LEU 52 HA -0.55 0.12 0.92 -0.75 4.35 4.08 2keyA17 LEU 52 HB2 -0.24 0.05 -0.06 -0.04 1.64 1.36 2keyA17 LEU 52 HB3 -0.09 0.02 0.23 -0.04 1.64 1.76 2keyA17 LEU 52 HG -0.10 -0.02 -0.02 -0.04 1.64 1.47 2keyA17 LEU 52 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2keyA17 LEU 52 HD23 -0.49 0.01 0.03 -0.04 0.89 0.39 2keyA17 THR 53 H 0.03 0.13 0.00 -0.55 8.28 7.90 2keyA17 THR 53 HA 0.05 0.31 0.89 -0.75 4.39 4.89 2keyA17 THR 53 HB 0.05 -0.10 0.16 -0.04 4.32 4.40 2keyA17 THR 53 HG23 0.00 0.05 -0.19 -0.04 1.22 1.03 2keyA17 GLU 54 H 0.09 0.26 0.14 -0.55 8.60 8.54 2keyA17 GLU 54 HA 0.27 0.12 0.51 -0.75 4.29 4.44 2keyA17 GLU 54 HB2 0.09 0.03 -0.22 -0.04 2.09 1.96 2keyA17 GLU 54 HB3 0.04 -0.04 0.09 -0.04 1.99 2.04 2keyA17 GLU 54 HG2 -0.17 -0.06 -0.01 -0.04 2.34 2.05 2keyA17 GLU 54 HG3 -0.12 0.36 -0.06 -0.04 2.34 2.47 2keyA17 ASP 55 H 0.06 0.13 -0.09 -0.55 8.40 7.96 2keyA17 ASP 55 HA 0.02 0.13 0.31 -0.75 4.63 4.34 2keyA17 ASP 55 HB2 0.02 0.06 0.09 -0.04 2.71 2.84 2keyA17 ASP 55 HB3 0.06 -0.01 0.02 -0.04 2.70 2.72 2keyA17 PHE 56 H 0.19 -0.02 -0.46 -0.55 8.34 7.50 2keyA17 PHE 56 HA 0.00 0.11 0.44 -0.75 4.62 4.42 2keyA17 PHE 56 HB2 -0.08 0.02 0.01 -0.04 3.15 3.06 2keyA17 PHE 56 HB3 -0.06 0.04 0.15 -0.04 3.06 3.16 2keyA17 PHE 56 HD2 -0.15 -0.03 -0.02 -0.04 7.28 7.04 2keyA17 PHE 56 HE2 -0.44 -0.02 0.02 -0.04 7.38 6.89 2keyA17 PHE 56 HZ -1.08 -0.05 0.01 -0.04 7.32 6.17 2keyA17 LEU 57 H 0.24 0.49 -0.09 -0.55 8.37 8.46 2keyA17 LEU 57 HA 0.02 0.03 0.37 -0.75 4.35 4.01 2keyA17 LEU 57 HB2 0.33 0.10 0.18 -0.04 1.64 2.21 2keyA17 LEU 57 HB3 0.16 0.01 -0.05 -0.04 1.64 1.72 2keyA17 LEU 57 HG 0.06 -0.05 -0.09 -0.04 1.64 1.52 2keyA17 LEU 57 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.86 2keyA17 LEU 57 HD23 0.23 0.07 -0.04 -0.04 0.89 1.11 2keyA17 ARG 58 H 0.19 0.70 -0.16 -0.55 8.46 8.63 2keyA17 ARG 58 HA 0.19 0.04 0.42 -0.75 4.34 4.23 2keyA17 ARG 58 HB2 -0.09 0.05 0.06 -0.04 1.90 1.88 2keyA17 ARG 58 HB3 0.01 0.03 0.18 -0.04 1.80 1.98 2keyA17 ARG 58 HG2 -0.02 -0.01 -0.22 -0.04 1.67 1.39 2keyA17 ARG 58 HG3 -0.07 -0.01 0.01 -0.04 1.67 1.57 2keyA17 ARG 58 HD2 -0.14 0.03 -0.03 -0.04 3.22 3.04 2keyA17 ARG 58 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 2keyA17 ASP 59 H 0.01 0.68 -0.04 -0.55 8.40 8.51 2keyA17 ASP 59 HA -0.01 0.03 0.44 -0.75 4.63 4.34 2keyA17 ASP 59 HB2 -0.01 0.01 0.14 -0.04 2.71 2.81 2keyA17 ASP 59 HB3 -0.06 0.08 0.19 -0.04 2.70 2.86 2keyA17 TYR 60 H -0.05 0.61 -0.22 -0.55 8.29 8.08 2keyA17 TYR 60 HA -0.14 0.01 0.35 -0.75 4.56 4.03 2keyA17 TYR 60 HB2 -0.71 0.33 0.13 -0.04 3.06 2.77 2keyA17 TYR 60 HB3 -0.24 0.00 -0.05 -0.04 2.98 2.65 2keyA17 TYR 60 HD2 -0.43 0.01 -0.05 -0.04 7.15 6.63 2keyA17 TYR 60 HE2 -0.06 0.00 -0.07 -0.04 6.85 6.68 2keyA17 LEU 61 H 0.07 0.52 -0.30 -0.55 8.37 8.12 2keyA17 LEU 61 HA 0.04 0.01 0.54 -0.75 4.35 4.19 2keyA17 LEU 61 HB2 0.11 0.03 0.11 -0.04 1.64 1.84 2keyA17 LEU 61 HB3 0.10 0.20 0.20 -0.04 1.64 2.09 2keyA17 LEU 61 HG 0.04 -0.01 -0.30 -0.04 1.64 1.33 2keyA17 LEU 61 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.88 2keyA17 LEU 61 HD23 0.13 -0.00 -0.02 -0.04 0.89 0.96 2keyA17 ILE 62 H 0.02 0.47 -0.11 -0.55 8.25 8.08 2keyA17 ILE 62 HA -0.01 0.03 0.48 -0.75 4.18 3.93 2keyA17 ILE 62 HB 0.00 0.15 0.21 -0.04 1.89 2.21 2keyA17 ILE 62 HG12 0.01 0.26 0.15 -0.04 1.49 1.87 2keyA17 ILE 62 HG13 -0.00 -0.03 0.04 -0.04 1.21 1.18 2keyA17 ILE 62 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2keyA17 ILE 62 HD13 0.00 -0.02 0.00 -0.04 0.88 0.83 2keyA17 TYR 63 H 0.02 0.77 -0.02 -0.55 8.29 8.51 2keyA17 TYR 63 HA -0.17 -0.02 0.37 -0.75 4.56 3.98 2keyA17 TYR 63 HB2 -0.26 0.05 0.09 -0.04 3.06 2.90 2keyA17 TYR 63 HB3 -0.50 0.05 0.15 -0.04 2.98 2.63 2keyA17 TYR 63 HD2 -0.60 0.03 -0.05 -0.04 7.15 6.49 2keyA17 TYR 63 HE2 -0.32 0.00 -0.04 -0.04 6.85 6.45 2keyA17 MET 64 H -0.10 0.44 -0.51 -0.55 8.47 7.75 2keyA17 MET 64 HA -0.27 -0.06 0.38 -0.75 4.52 3.82 2keyA17 MET 64 HB2 -0.04 0.19 0.20 -0.04 2.15 2.46 2keyA17 MET 64 HB3 -0.05 0.17 0.16 -0.04 2.03 2.27 2keyA17 MET 64 HG2 -0.01 -0.10 -0.01 -0.04 2.63 2.47 2keyA17 MET 64 HG3 -0.07 -0.08 -0.04 -0.04 2.56 2.32 2keyA17 MET 64 HE3 0.15 0.06 -0.06 -0.04 2.10 2.21 2keyA17 LYS 65 H -0.09 0.41 -0.15 -0.55 8.42 8.03 2keyA17 LYS 65 HA -0.08 0.35 0.35 -0.75 4.32 4.19 2keyA17 LYS 65 HB2 -0.04 -0.04 0.09 -0.04 1.87 1.84 2keyA17 LYS 65 HB3 -0.04 -0.01 0.10 -0.04 1.79 1.79 2keyA17 LYS 65 HG2 -0.03 0.07 0.04 -0.04 1.46 1.49 2keyA17 LYS 65 HG3 -0.02 -0.16 0.03 -0.04 1.46 1.27 2keyA17 LYS 65 HD2 -0.03 -0.04 -0.12 -0.04 1.69 1.45 2keyA17 LYS 65 HD3 -0.05 0.12 -0.34 -0.04 1.68 1.38 2keyA17 LYS 65 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2keyA17 LYS 65 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.84 2keyA17 LYS 66 H -0.11 0.65 0.01 -0.55 8.42 8.42 2keyA17 LYS 66 HA -0.07 0.04 0.34 -0.75 4.32 3.87 2keyA17 LYS 66 HB2 -0.05 -0.06 0.07 -0.04 1.87 1.79 2keyA17 LYS 66 HB3 -0.09 -0.05 0.07 -0.04 1.79 1.67 2keyA17 LYS 66 HG2 -0.04 -0.06 -0.07 -0.04 1.46 1.25 2keyA17 LYS 66 HG3 -0.07 0.06 -0.27 -0.04 1.46 1.14 2keyA17 LYS 66 HD2 -0.04 0.05 0.00 -0.04 1.69 1.66 2keyA17 LYS 66 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 2keyA17 LYS 66 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 2keyA17 LYS 66 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2keyA17 THR 67 H -0.29 0.20 0.00 -0.55 8.28 7.64 2keyA17 THR 67 HA -0.19 0.06 0.40 -0.75 4.39 3.91 2keyA17 THR 67 HB -1.15 0.12 0.17 -0.04 4.32 3.42 2keyA17 THR 67 HG23 -0.26 -0.02 -0.05 -0.04 1.22 0.85 2keyA17 LEU 68 H -0.48 0.36 -0.10 -0.55 8.37 7.60 2keyA17 LEU 68 HA -0.36 0.05 0.38 -0.75 4.35 3.66 2keyA17 LEU 68 HB2 -0.58 -0.00 0.16 -0.04 1.64 1.18 2keyA17 LEU 68 HB3 -0.25 -0.10 0.37 -0.04 1.64 1.61 2keyA17 LEU 68 HG -0.52 0.00 0.03 -0.04 1.64 1.11 2keyA17 LEU 68 HD13 -0.16 -0.03 0.01 -0.04 0.93 0.71 2keyA17 LEU 68 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 2keyA17 CYS 69 H -0.16 0.52 0.19 -0.55 8.50 8.50 2keyA17 CYS 69 HA -0.07 0.15 0.61 -0.75 4.58 4.52 2keyA17 CYS 69 HB2 -0.05 -0.14 -0.08 -0.04 2.97 2.66 2keyA17 CYS 69 HB3 -0.03 -0.08 -0.07 -0.04 2.97 2.75 2keyA17 ASN 70 H -0.08 0.05 0.17 -0.55 8.53 8.13 2keyA17 ASN 70 HA -0.03 -0.05 0.20 -0.75 4.76 4.13 2keyA17 ASN 70 HB2 -0.04 0.02 -0.02 -0.04 2.88 2.80 2keyA17 ASN 70 HB3 -0.02 -0.14 -0.12 -0.04 2.79 2.48 2keyA17 ASN 70 HD21 -0.07 0.04 0.11 -0.04 7.03 7.06 2keyA17 ASN 70 HD22 -0.03 0.03 0.02 -0.04 7.74 7.72 2keyA17 ALA 71 H -0.01 0.02 0.17 -0.55 8.40 8.03 2keyA17 ALA 71 HA -0.02 0.30 0.72 -0.75 4.34 4.58 2keyA17 ALA 71 HB3 -0.00 -0.01 0.16 -0.04 1.41 1.52 2keyA17 ASP 72 H 0.00 0.22 0.15 -0.55 8.40 8.23 2keyA17 ASP 72 HA 0.01 0.13 0.29 -0.75 4.63 4.31 2keyA17 ASP 72 HB2 0.01 -0.07 0.16 -0.04 2.71 2.77 2keyA17 ASP 72 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 2keyA17 SER 73 H 0.01 0.12 -0.06 -0.55 8.46 7.98 2keyA17 SER 73 HA 0.01 0.11 0.33 -0.75 4.49 4.19 2keyA17 SER 73 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 2keyA17 SER 73 HB3 0.02 0.07 0.03 -0.04 3.93 4.01 2keyA17 THR 74 H 0.01 0.06 -0.29 -0.55 8.28 7.51 2keyA17 THR 74 HA 0.00 0.10 0.42 -0.75 4.39 4.17 2keyA17 THR 74 HB -0.01 0.01 0.05 -0.04 4.32 4.33 2keyA17 THR 74 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 2keyA17 ALA 75 H 0.00 0.74 -0.19 -0.55 8.40 8.41 2keyA17 ALA 75 HA 0.01 -0.01 0.39 -0.75 4.34 3.99 2keyA17 ALA 75 HB3 0.01 0.06 -0.01 -0.04 1.41 1.43 2keyA17 GLN 76 H 0.01 0.52 -0.28 -0.55 8.47 8.18 2keyA17 GLN 76 HA -0.01 0.00 0.36 -0.75 4.36 3.96 2keyA17 GLN 76 HB2 0.00 0.34 0.19 -0.04 2.15 2.63 2keyA17 GLN 76 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 2keyA17 GLN 76 HG2 0.01 0.25 0.05 -0.04 2.40 2.66 2keyA17 GLN 76 HG3 0.01 -0.05 -0.01 -0.04 2.39 2.30 2keyA17 GLN 76 HE21 -0.01 0.01 -0.10 -0.04 6.97 6.83 2keyA17 GLN 76 HE22 -0.08 -0.01 -0.05 -0.04 7.69 7.50 2keyA17 ARG 77 H 0.00 0.33 -0.39 -0.55 8.46 7.85 2keyA17 ARG 77 HA -0.01 0.05 0.52 -0.75 4.34 4.14 2keyA17 ARG 77 HB2 -0.01 0.21 0.25 -0.04 1.90 2.30 2keyA17 ARG 77 HB3 -0.03 -0.01 0.03 -0.04 1.80 1.75 2keyA17 ARG 77 HG2 -0.02 0.00 0.04 -0.04 1.67 1.65 2keyA17 ARG 77 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 2keyA17 ARG 77 HD2 0.00 -0.12 -0.04 -0.04 3.22 3.02 2keyA17 ARG 77 HD3 0.00 0.09 0.07 -0.04 3.22 3.35 2keyA17 ASN 78 H 0.02 0.47 -0.01 -0.55 8.53 8.47 2keyA17 ASN 78 HA 0.06 0.07 0.43 -0.75 4.76 4.56 2keyA17 ASN 78 HB2 0.04 0.02 0.12 -0.04 2.88 3.02 2keyA17 ASN 78 HB3 0.07 0.09 0.08 -0.04 2.79 2.99 2keyA17 ASN 78 HD21 0.10 0.03 -0.03 -0.04 7.03 7.09 2keyA17 ASN 78 HD22 0.17 -0.01 -0.06 -0.04 7.74 7.80 2keyA17 LEU 79 H 0.03 0.44 -0.38 -0.55 8.37 7.92 2keyA17 LEU 79 HA 0.04 0.08 0.76 -0.75 4.35 4.48 2keyA17 LEU 79 HB2 -0.00 0.11 0.08 -0.04 1.64 1.79 2keyA17 LEU 79 HB3 -0.01 -0.10 0.01 -0.04 1.64 1.50 2keyA17 LEU 79 HG 0.07 0.19 -0.05 -0.04 1.64 1.81 2keyA17 LEU 79 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 2keyA17 LEU 79 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.84 2keyA17 SER 80 H 0.00 0.42 -0.18 -0.55 8.46 8.15 2keyA17 SER 80 HA -0.03 -0.03 0.41 -0.75 4.49 4.08 2keyA17 SER 80 HB2 -0.03 0.15 0.19 -0.04 3.95 4.23 2keyA17 SER 80 HB3 -0.02 0.12 0.22 -0.04 3.93 4.21 2keyA17 THR 81 H 0.02 0.41 -0.27 -0.55 8.28 7.89 2keyA17 THR 81 HA 0.00 0.07 0.42 -0.75 4.39 4.13 2keyA17 THR 81 HB 0.10 -0.01 -0.01 -0.04 4.32 4.36 2keyA17 THR 81 HG23 0.01 0.10 0.09 -0.04 1.22 1.38 2keyA17 ILE 82 H 0.07 0.27 -0.25 -0.55 8.25 7.78 2keyA17 ILE 82 HA 0.10 0.03 0.46 -0.75 4.18 4.02 2keyA17 ILE 82 HB 0.02 0.15 0.12 -0.04 1.89 2.14 2keyA17 ILE 82 HG12 0.22 -0.06 0.01 -0.04 1.49 1.62 2keyA17 ILE 82 HG13 0.12 0.14 0.12 -0.04 1.21 1.55 2keyA17 ILE 82 HG23 -0.02 -0.03 -0.04 -0.04 0.93 0.80 2keyA17 ILE 82 HD13 -0.07 -0.01 0.03 -0.04 0.88 0.79 2keyA17 LYS 83 H 0.01 0.55 -0.25 -0.55 8.42 8.18 2keyA17 LYS 83 HA -0.01 -0.07 0.35 -0.75 4.32 3.84 2keyA17 LYS 83 HB2 -0.03 0.11 0.09 -0.04 1.87 2.01 2keyA17 LYS 83 HB3 -0.05 0.19 0.11 -0.04 1.79 2.01 2keyA17 LYS 83 HG2 -0.06 -0.11 0.05 -0.04 1.46 1.31 2keyA17 LYS 83 HG3 -0.03 -0.08 0.03 -0.04 1.46 1.34 2keyA17 LYS 83 HD2 -0.13 0.04 -0.02 -0.04 1.69 1.54 2keyA17 LYS 83 HD3 -0.12 0.05 -0.07 -0.04 1.68 1.50 2keyA17 LYS 83 HE2 -0.23 -0.06 -0.02 -0.04 2.99 2.65 2keyA17 LYS 83 HE3 -0.39 0.06 -0.03 -0.04 2.99 2.59 2keyA17 ILE 84 H -0.00 0.53 -0.34 -0.55 8.25 7.88 2keyA17 ILE 84 HA -0.05 0.01 0.40 -0.75 4.18 3.78 2keyA17 ILE 84 HB 0.06 0.17 0.13 -0.04 1.89 2.20 2keyA17 ILE 84 HG12 -0.05 -0.07 0.03 -0.04 1.49 1.36 2keyA17 ILE 84 HG13 -0.03 0.42 0.16 -0.04 1.21 1.72 2keyA17 ILE 84 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.87 2keyA17 ILE 84 HD13 -0.07 -0.02 -0.01 -0.04 0.88 0.74 2keyA17 TYR 85 H 0.04 0.35 -0.26 -0.55 8.29 7.87 2keyA17 TYR 85 HA -0.62 0.09 0.46 -0.75 4.56 3.74 2keyA17 TYR 85 HB2 -0.17 0.03 0.11 -0.04 3.06 2.99 2keyA17 TYR 85 HB3 -0.10 0.09 0.14 -0.04 2.98 3.06 2keyA17 TYR 85 HD2 -0.41 0.01 -0.08 -0.04 7.15 6.62 2keyA17 TYR 85 HE2 -0.18 0.02 -0.06 -0.04 6.85 6.59 2keyA17 VAL 86 H 0.02 0.58 -0.01 -0.55 8.24 8.28 2keyA17 VAL 86 HA -0.06 0.03 0.41 -0.75 4.13 3.76 2keyA17 VAL 86 HB -0.01 0.02 0.17 -0.04 2.12 2.26 2keyA17 VAL 86 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 2keyA17 VAL 86 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 2keyA17 SER 87 H -0.07 0.93 0.03 -0.55 8.46 8.81 2keyA17 SER 87 HA -0.05 -0.05 0.37 -0.75 4.49 4.01 2keyA17 SER 87 HB2 -0.07 0.29 0.17 -0.04 3.95 4.29 2keyA17 SER 87 HB3 -0.07 -0.00 -0.02 -0.04 3.93 3.80 2keyA17 ALA 88 H -0.18 0.40 -0.45 -0.55 8.40 7.63 2keyA17 ALA 88 HA -0.09 0.05 0.56 -0.75 4.34 4.11 2keyA17 ALA 88 HB3 -0.24 0.04 0.13 -0.04 1.41 1.30 2keyA17 ALA 89 H -0.26 0.47 -0.19 -0.55 8.40 7.87 2keyA17 ALA 89 HA -0.18 0.05 0.48 -0.75 4.34 3.94 2keyA17 ALA 89 HB3 -0.14 0.03 0.13 -0.04 1.41 1.40 2keyA17 ILE 90 H -0.07 0.40 -0.38 -0.55 8.25 7.65 2keyA17 ILE 90 HA -0.03 0.16 0.57 -0.75 4.18 4.13 2keyA17 ILE 90 HB -0.03 0.15 0.05 -0.04 1.89 2.02 2keyA17 ILE 90 HG12 -0.02 -0.06 -0.32 -0.04 1.49 1.05 2keyA17 ILE 90 HG13 -0.03 0.32 -0.03 -0.04 1.21 1.43 2keyA17 ILE 90 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 2keyA17 ILE 90 HD13 -0.01 -0.05 -0.21 -0.04 0.88 0.56 2keyA17 LYS 91 H -0.05 0.26 -0.21 -0.55 8.42 7.87 2keyA17 LYS 91 HA -0.02 0.06 0.45 -0.75 4.32 4.06 2keyA17 LYS 91 HB2 -0.04 0.02 0.18 -0.04 1.87 2.00 2keyA17 LYS 91 HB3 -0.04 0.09 0.10 -0.04 1.79 1.90 2keyA17 LYS 91 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.44 2keyA17 LYS 91 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.40 2keyA17 LYS 91 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 2keyA17 LYS 91 HD3 -0.02 0.05 0.00 -0.04 1.68 1.68 2keyA17 LYS 91 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2keyA17 LYS 91 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2keyA17 LYS 92 H -0.05 0.36 -0.20 -0.55 8.42 7.98 2keyA17 LYS 92 HA -0.02 0.05 0.40 -0.75 4.32 3.99 2keyA17 LYS 92 HB2 -0.07 0.07 0.11 -0.04 1.87 1.94 2keyA17 LYS 92 HB3 -0.04 -0.04 0.09 -0.04 1.79 1.75 2keyA17 LYS 92 HG2 -0.06 -0.05 -0.02 -0.04 1.46 1.29 2keyA17 LYS 92 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 2keyA17 LYS 92 HD2 -0.01 0.04 0.05 -0.04 1.69 1.73 2keyA17 LYS 92 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 2keyA17 LYS 92 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2keyA17 LYS 92 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2keyA17 GLY 93 H -0.01 0.19 -0.42 -0.55 8.43 7.65 2keyA17 GLY 93 HA2 -0.02 0.11 0.22 -0.51 4.01 3.81 2keyA17 GLY 93 HA3 -0.01 0.15 0.82 -0.51 4.01 4.46 2keyA17 TYR 94 H 0.06 0.64 0.25 -0.55 8.29 8.70 2keyA17 TYR 94 HA -0.07 0.14 0.69 -0.75 4.56 4.56 2keyA17 TYR 94 HB2 -0.09 0.02 0.04 -0.04 3.06 2.99 2keyA17 TYR 94 HB3 -0.12 -0.05 0.14 -0.04 2.98 2.91 2keyA17 TYR 94 HD2 -0.07 0.03 -0.04 -0.04 7.15 7.03 2keyA17 TYR 94 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 2keyA17 MET 95 H 0.00 0.21 -0.09 -0.55 8.47 8.05 2keyA17 MET 95 HA -0.24 0.15 0.91 -0.75 4.52 4.59 2keyA17 MET 95 HB2 -0.02 0.01 -0.09 -0.04 2.15 2.01 2keyA17 MET 95 HB3 -0.04 0.02 0.02 -0.04 2.03 1.98 2keyA17 MET 95 HG2 -0.12 -0.01 -0.02 -0.04 2.63 2.44 2keyA17 MET 95 HG3 0.04 -0.04 -0.22 -0.04 2.56 2.30 2keyA17 MET 95 HE3 0.01 0.05 0.09 -0.04 2.10 2.21 2keyA17 GLU 96 H -0.13 0.10 0.14 -0.55 8.60 8.17 2keyA17 GLU 96 HA -0.07 0.18 0.42 -0.75 4.29 4.06 2keyA17 GLU 96 HB2 -0.07 -0.05 0.10 -0.04 2.09 2.03 2keyA17 GLU 96 HB3 -0.06 0.02 0.02 -0.04 1.99 1.93 2keyA17 GLU 96 HG2 -0.13 0.07 -0.02 -0.04 2.34 2.23 2keyA17 GLU 96 HG3 -0.21 -0.02 0.03 -0.04 2.34 2.10 2keyA17 ASN 97 H -0.02 0.11 -0.01 -0.55 8.53 8.06 2keyA17 ASN 97 HA 0.01 0.17 0.66 -0.75 4.76 4.85 2keyA17 ASN 97 HB2 0.04 -0.02 0.06 -0.04 2.88 2.91 2keyA17 ASN 97 HB3 0.02 0.13 -0.20 -0.04 2.79 2.70 2keyA17 ASN 97 HD21 0.05 0.28 -0.33 -0.04 7.03 6.99 2keyA17 ASN 97 HD22 0.04 -0.06 -0.12 -0.04 7.74 7.57 2keyA17 ASP 98 H 0.04 0.16 0.11 -0.55 8.40 8.17 2keyA17 ASP 98 HA 0.04 0.19 0.56 -0.75 4.63 4.67 2keyA17 ASP 98 HB2 0.07 0.11 0.14 -0.04 2.71 2.98 2keyA17 ASP 98 HB3 0.16 -0.25 -0.02 -0.04 2.70 2.54 2keyA17 PRO 99 HA 0.10 0.08 0.43 -0.51 4.44 4.53 2keyA17 PRO 99 HB2 0.13 0.06 -0.21 -0.04 2.28 2.21 2keyA17 PRO 99 HB3 0.08 0.08 -0.20 -0.04 2.02 1.94 2keyA17 PRO 99 HG2 0.07 0.02 0.02 -0.04 2.03 2.10 2keyA17 PRO 99 HG3 0.04 0.09 -0.03 -0.04 2.03 2.10 2keyA17 PRO 99 HD2 0.05 0.08 0.22 -0.04 3.68 3.98 2keyA17 PRO 99 HD3 0.03 0.29 0.15 -0.04 3.65 4.08 2keyA17 PHE 100 H 0.20 0.15 -0.23 -0.55 8.34 7.91 2keyA17 PHE 100 HA -0.01 0.12 0.30 -0.75 4.62 4.27 2keyA17 PHE 100 HB2 -0.05 0.02 0.04 -0.04 3.15 3.12 2keyA17 PHE 100 HB3 -0.01 -0.01 -0.03 -0.04 3.06 2.97 2keyA17 PHE 100 HD2 -0.08 -0.01 -0.12 -0.04 7.28 7.03 2keyA17 PHE 100 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.27 2keyA17 PHE 100 HZ -0.00 0.03 -0.04 -0.04 7.32 7.26 2keyA17 LYS 101 H 0.15 0.15 -0.62 -0.55 8.42 7.54 2keyA17 LYS 101 HA 0.01 0.11 0.36 -0.75 4.32 4.05 2keyA17 LYS 101 HB2 0.09 0.13 0.11 -0.04 1.87 2.15 2keyA17 LYS 101 HB3 0.05 0.05 -0.07 -0.04 1.79 1.77 2keyA17 LYS 101 HG2 0.07 0.03 0.02 -0.04 1.46 1.54 2keyA17 LYS 101 HG3 0.06 0.02 0.01 -0.04 1.46 1.51 2keyA17 LYS 101 HD2 0.25 -0.03 -0.16 -0.04 1.69 1.70 2keyA17 LYS 101 HD3 0.14 -0.09 0.01 -0.04 1.68 1.69 2keyA17 LYS 101 HE2 0.13 0.01 -0.03 -0.04 2.99 3.05 2keyA17 LYS 101 HE3 0.07 0.04 -0.00 -0.04 2.99 3.06 2keyA17 ASP 102 H 0.07 0.20 -0.18 -0.55 8.40 7.94 2keyA17 ASP 102 HA 0.02 0.17 0.42 -0.75 4.63 4.49 2keyA17 ASP 102 HB2 0.05 0.02 0.06 -0.04 2.71 2.80 2keyA17 ASP 102 HB3 0.07 -0.06 0.09 -0.04 2.70 2.75 2keyA17 PHE 103 H 0.12 0.16 -0.59 -0.55 8.34 7.48 2keyA17 PHE 103 HA -0.03 -0.05 0.37 -0.75 4.62 4.16 2keyA17 PHE 103 HB2 -0.04 0.09 0.04 -0.04 3.15 3.21 2keyA17 PHE 103 HB3 -0.21 0.13 -0.03 -0.04 3.06 2.91 2keyA17 PHE 103 HD2 -0.06 -0.01 -0.07 -0.04 7.28 7.10 2keyA17 PHE 103 HE2 -0.00 -0.04 -0.16 -0.04 7.38 7.14 2keyA17 PHE 103 HZ 0.01 0.00 -0.06 -0.04 7.32 7.23 2keyA17 GLY 104 H -0.02 0.16 -0.70 -0.55 8.43 7.33 2keyA17 GLY 104 HA2 -0.08 0.19 0.76 -0.51 4.01 4.37 2keyA17 GLY 104 HA3 -0.05 -0.06 0.27 -0.51 4.01 3.65 2keyA17 LEU 105 H -0.04 0.20 0.02 -0.55 8.37 8.00 2keyA17 LEU 105 HA -0.01 0.09 0.72 -0.75 4.35 4.39 2keyA17 LEU 105 HB2 -0.02 0.08 -0.30 -0.04 1.64 1.35 2keyA17 LEU 105 HB3 -0.02 -0.00 0.03 -0.04 1.64 1.61 2keyA17 LEU 105 HG -0.01 -0.00 -0.09 -0.04 1.64 1.50 2keyA17 LEU 105 HD13 -0.01 0.00 -0.40 -0.04 0.93 0.48 2keyA17 LEU 105 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 2keyA17 GLU 106 H -0.00 0.14 0.03 -0.55 8.60 8.22 2keyA17 GLU 106 HA 0.02 0.20 0.91 -0.75 4.29 4.66 2keyA17 GLU 106 HB2 0.00 -0.07 0.20 -0.04 2.09 2.18 2keyA17 GLU 106 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 2keyA17 GLU 106 HG2 0.02 0.04 -0.01 -0.04 2.34 2.35 2keyA17 GLU 106 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 2keyA17 HIS 107 H 0.02 0.17 0.07 -0.55 8.41 8.13 2keyA17 HIS 107 HA -0.00 0.13 0.64 -0.75 4.63 4.64 2keyA17 HIS 107 HB2 -0.03 0.08 -0.24 -0.04 3.26 3.04 2keyA17 HIS 107 HB3 -0.08 -0.05 -0.02 -0.04 3.20 3.01 2keyA17 HIS 107 HD2 -0.03 -0.09 -0.42 -0.04 6.97 6.38 2keyA17 HIS 107 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2keyA17 HIS 108 H -0.19 0.16 0.06 -0.55 8.41 7.90 2keyA17 HIS 108 HA -0.07 0.02 0.61 -0.75 4.63 4.43 2keyA17 HIS 108 HB2 -0.09 -0.02 0.09 -0.04 3.26 3.21 2keyA17 HIS 108 HB3 -0.13 0.02 0.08 -0.04 3.20 3.13 2keyA17 HIS 108 HD2 0.04 0.15 -0.14 -0.04 6.97 6.98 2keyA17 HIS 108 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 2keyA17 HIS 109 H -0.30 0.07 0.18 -0.55 8.41 7.81 2keyA17 HIS 109 HA 0.12 -0.02 0.29 -0.75 4.63 4.28 2keyA17 HIS 109 HB2 -0.14 0.00 0.09 -0.04 3.26 3.18 2keyA17 HIS 109 HB3 0.00 -0.02 -0.09 -0.04 3.20 3.05 2keyA17 HIS 109 HD2 -0.11 -0.01 0.07 -0.04 6.97 6.87 2keyA17 HIS 109 HE1 0.01 0.01 0.00 -0.04 7.75 7.72 2keyA17 HIS 110 H 0.31 0.05 0.12 -0.55 8.41 8.35 2keyA17 HIS 110 HA 0.16 0.14 0.53 -0.75 4.63 4.71 2keyA17 HIS 110 HB2 0.18 0.03 0.14 -0.04 3.26 3.57 2keyA17 HIS 110 HB3 0.13 -0.09 0.24 -0.04 3.20 3.44 2keyA17 HIS 110 HD2 0.08 0.09 0.07 -0.04 6.97 7.16 2keyA17 HIS 110 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 2keyA17 HIS 111 H 0.16 0.17 0.10 -0.55 8.41 8.29 2keyA17 HIS 111 HA -0.04 -0.01 0.36 -0.75 4.63 4.20 2keyA17 HIS 111 HB2 -0.32 0.34 -0.14 -0.04 3.26 3.09 2keyA17 HIS 111 HB3 -0.40 0.01 -0.15 -0.04 3.20 2.61 2keyA17 HIS 111 HD2 -0.04 0.07 0.08 -0.04 6.97 7.03 2keyA17 HIS 111 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.69 2keyA17 HIS 112 H -0.48 0.12 0.03 -0.55 8.41 7.54 2keyA17 HIS 112 HA -0.05 0.20 0.56 -0.75 4.63 4.59 2keyA17 HIS 112 HB2 -0.15 -0.01 0.04 -0.04 3.26 3.11 2keyA17 HIS 112 HB3 -0.22 0.03 0.09 -0.04 3.20 3.05 2keyA17 HIS 112 HD2 -0.04 -0.01 0.00 -0.04 6.97 6.88 2keyA17 HIS 112 HE1 -0.02 0.01 0.02 -0.04 7.75 7.71