============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 4 0.900 25.812 62.936 35.173 -99.200 -91.000 HIS 10 0.900 26.904 75.131 27.692 -99.200 -91.000 PHE 14 1.000 23.554 79.218 26.921 -99.200 -91.000 PHE 16 1.000 13.286 77.885 36.923 -99.200 -91.000 PHE 28 1.000 16.467 60.291 30.011 -99.200 -91.000 PHE 29 1.000 22.880 64.410 28.428 -99.200 -91.000 TYR 51 0.840 30.193 60.866 21.731 -99.200 -91.000 PHE 52 1.000 28.504 69.784 27.895 -99.200 -91.000 PHE 61 1.000 39.184 61.324 11.315 -99.200 -91.000 PHE 62 1.000 36.009 64.646 4.234 -99.200 -91.000 PHE 74 1.000 40.061 70.443 15.255 -99.200 -91.000 TRP 79 1.040 31.888 75.190 21.667 -99.200 -91.000 TRP6 79 1.020 30.436 76.396 20.229 -99.200 -91.000 TRP 80 1.040 25.960 70.226 23.521 -99.200 -91.000 TRP6 80 1.020 24.942 68.341 24.553 -99.200 -91.000 TYR 84 0.840 24.967 67.222 15.980 -99.200 -91.000 PHE 86 1.000 21.873 62.324 17.849 -99.200 -91.000 PHE 94 1.000 31.233 64.542 8.284 -99.200 -91.000 TYR 95 0.840 36.816 57.163 10.199 -99.200 -91.000 TYR 109 0.840 16.779 60.502 17.074 -99.200 -91.000 PHE 116 1.000 15.423 68.045 22.388 -99.200 -91.000 TYR 125 0.840 21.976 73.401 26.470 -99.200 -91.000 PHE 126 1.000 20.444 69.722 23.452 -99.200 -91.000 TYR 130 0.840 21.448 70.866 17.907 -99.200 -91.000 PHE 134 1.000 23.333 77.182 9.581 -99.200 -91.000 PHE 143 1.000 37.345 82.726 7.805 -99.200 -91.000 HIS 145 0.900 32.953 77.595 -0.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dn7B1 SER -2 HA 0.04 -0.02 0.09 -0.75 4.49 3.85 3dn7B1 SER -2 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.90 3dn7B1 SER -2 HB3 0.03 0.01 0.00 -0.04 3.93 3.93 3dn7B1 ASN -1 H 0.09 0.20 0.15 -0.55 8.53 8.42 3dn7B1 ASN -1 HA 0.02 0.13 0.29 -0.75 4.76 4.45 3dn7B1 ASN -1 HB2 -0.01 -0.09 0.16 -0.04 2.88 2.90 3dn7B1 ASN -1 HB3 0.03 0.14 0.12 -0.04 2.79 3.04 3dn7B1 ASN -1 HD21 0.01 0.06 -0.02 -0.04 7.03 7.04 3dn7B1 ASN -1 HD22 0.10 0.06 -0.09 -0.04 7.74 7.77 3dn7B1 ALA 0 H -0.00 0.18 0.07 -0.55 8.40 8.09 3dn7B1 ALA 0 HA 0.00 0.09 0.16 -0.75 4.34 3.84 3dn7B1 ALA 0 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 3dn7B1 HIS 2 HA -0.05 -0.03 0.29 -0.75 4.63 4.08 3dn7B1 HIS 2 HB2 -0.00 -0.10 0.06 -0.04 3.26 3.18 3dn7B1 HIS 2 HB3 -0.02 0.02 -0.03 -0.04 3.20 3.13 3dn7B1 HIS 2 HD2 0.01 -0.10 0.03 -0.04 6.97 6.87 3dn7B1 HIS 2 HE1 0.05 0.02 0.02 -0.04 7.75 7.80 3dn7B1 THR 3 H 0.05 0.67 -0.60 -0.55 8.28 7.86 3dn7B1 THR 3 HA 0.00 -0.01 0.45 -0.75 4.39 4.07 3dn7B1 THR 3 HB 0.01 0.10 0.08 -0.04 4.32 4.48 3dn7B1 THR 3 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 3dn7B1 ALA 4 H 0.03 0.50 0.28 -0.55 8.40 8.66 3dn7B1 ALA 4 HA 0.05 0.05 0.41 -0.75 4.34 4.10 3dn7B1 ALA 4 HB3 0.11 0.01 0.05 -0.04 1.41 1.53 3dn7B1 LEU 5 H -0.03 0.17 -0.27 -0.55 8.37 7.70 3dn7B1 LEU 5 HA -0.61 0.05 0.38 -0.75 4.35 3.41 3dn7B1 LEU 5 HB2 -0.53 -0.04 -0.00 -0.04 1.64 1.03 3dn7B1 LEU 5 HB3 -0.24 0.14 0.09 -0.04 1.64 1.59 3dn7B1 LEU 5 HG -0.46 0.01 -0.31 -0.04 1.64 0.84 3dn7B1 LEU 5 HD13 -0.90 -0.02 -0.05 -0.04 0.93 -0.08 3dn7B1 LEU 5 HD23 -1.03 0.01 -0.11 -0.04 0.89 -0.29 3dn7B1 ILE 6 H -0.10 0.61 -0.06 -0.55 8.25 8.16 3dn7B1 ILE 6 HA -0.17 -0.00 0.39 -0.75 4.18 3.64 3dn7B1 ILE 6 HB -0.06 0.08 0.12 -0.04 1.89 1.99 3dn7B1 ILE 6 HG12 -0.10 -0.07 0.02 -0.04 1.49 1.29 3dn7B1 ILE 6 HG13 -0.10 0.04 0.04 -0.04 1.21 1.14 3dn7B1 ILE 6 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 3dn7B1 ILE 6 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 3dn7B1 ASN 7 H -0.04 0.67 -0.12 -0.55 8.53 8.50 3dn7B1 ASN 7 HA -0.05 0.00 0.38 -0.75 4.76 4.34 3dn7B1 ASN 7 HB2 0.03 0.13 0.14 -0.04 2.88 3.13 3dn7B1 ASN 7 HB3 0.01 -0.04 -0.04 -0.04 2.79 2.68 3dn7B1 ASN 7 HD21 -0.00 -0.06 -0.07 -0.04 7.03 6.86 3dn7B1 ASN 7 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.64 3dn7B1 HIS 8 H 0.08 0.43 -0.24 -0.55 8.41 8.13 3dn7B1 HIS 8 HA 0.05 0.03 0.39 -0.75 4.63 4.34 3dn7B1 HIS 8 HB2 0.21 0.05 0.15 -0.04 3.26 3.62 3dn7B1 HIS 8 HB3 -0.00 0.05 0.15 -0.04 3.20 3.36 3dn7B1 HIS 8 HD2 0.15 -0.03 0.06 -0.04 6.97 7.10 3dn7B1 HIS 8 HE1 0.06 -0.04 0.03 -0.04 7.75 7.76 3dn7B1 ILE 9 H -0.17 0.59 -0.10 -0.55 8.25 8.02 3dn7B1 ILE 9 HA -0.50 -0.01 0.34 -0.75 4.18 3.25 3dn7B1 ILE 9 HB -0.31 0.11 0.14 -0.04 1.89 1.79 3dn7B1 ILE 9 HG12 -1.92 -0.08 -0.02 -0.04 1.49 -0.57 3dn7B1 ILE 9 HG13 -0.69 0.11 0.04 -0.04 1.21 0.63 3dn7B1 ILE 9 HG23 -0.30 -0.03 -0.17 -0.04 0.93 0.39 3dn7B1 ILE 9 HD13 -0.36 -0.03 -0.12 -0.04 0.88 0.33 3dn7B1 ARG 10 H -0.13 0.52 -0.26 -0.55 8.46 8.04 3dn7B1 ARG 10 HA -0.10 0.20 0.37 -0.75 4.34 4.06 3dn7B1 ARG 10 HB2 -0.10 0.08 0.12 -0.04 1.90 1.96 3dn7B1 ARG 10 HB3 -0.10 -0.06 0.09 -0.04 1.80 1.68 3dn7B1 ARG 10 HG2 -0.15 -0.06 0.04 -0.04 1.67 1.46 3dn7B1 ARG 10 HG3 -0.13 0.10 0.02 -0.04 1.67 1.62 3dn7B1 ARG 10 HD2 -0.10 -0.03 -0.09 -0.04 3.22 2.97 3dn7B1 ARG 10 HD3 -0.11 -0.02 0.01 -0.04 3.22 3.06 3dn7B1 LYS 11 H -0.24 0.41 -0.43 -0.55 8.42 7.61 3dn7B1 LYS 11 HA -0.33 -0.01 0.57 -0.75 4.32 3.80 3dn7B1 LYS 11 HB2 -1.21 0.22 0.14 -0.04 1.87 0.97 3dn7B1 LYS 11 HB3 -1.12 -0.10 0.06 -0.04 1.79 0.58 3dn7B1 LYS 11 HG2 -0.25 -0.08 0.06 -0.04 1.46 1.15 3dn7B1 LYS 11 HG3 -0.22 0.21 0.12 -0.04 1.46 1.54 3dn7B1 LYS 11 HD2 -0.03 -0.07 -0.00 -0.04 1.69 1.55 3dn7B1 LYS 11 HD3 -0.10 0.01 0.06 -0.04 1.68 1.61 3dn7B1 LYS 11 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 3dn7B1 LYS 11 HE3 -0.41 0.02 0.02 -0.04 2.99 2.58 3dn7B1 PHE 12 H -0.10 0.46 -0.20 -0.55 8.34 7.95 3dn7B1 PHE 12 HA -0.02 0.17 0.77 -0.75 4.62 4.78 3dn7B1 PHE 12 HB2 0.11 0.04 0.06 -0.04 3.15 3.31 3dn7B1 PHE 12 HB3 -0.01 -0.07 0.01 -0.04 3.06 2.95 3dn7B1 PHE 12 HD2 -0.04 0.05 -0.01 -0.04 7.28 7.25 3dn7B1 PHE 12 HE2 -0.50 -0.02 -0.02 -0.04 7.38 6.80 3dn7B1 PHE 12 HZ -0.14 -0.03 -0.02 -0.04 7.32 7.08 3dn7B1 ILE 13 H 0.05 0.43 0.19 -0.55 8.25 8.36 3dn7B1 ILE 13 HA 0.11 0.17 0.85 -0.75 4.18 4.55 3dn7B1 ILE 13 HB 0.10 -0.06 0.08 -0.04 1.89 1.97 3dn7B1 ILE 13 HG12 0.01 0.10 -0.12 -0.04 1.49 1.44 3dn7B1 ILE 13 HG13 -0.01 -0.01 -0.64 -0.04 1.21 0.51 3dn7B1 ILE 13 HG23 0.15 0.01 -0.19 -0.04 0.93 0.85 3dn7B1 ILE 13 HD13 0.02 -0.03 -0.26 -0.04 0.88 0.57 3dn7B1 PHE 14 H 0.21 0.11 0.14 -0.55 8.34 8.25 3dn7B1 PHE 14 HA -0.02 0.14 0.57 -0.75 4.62 4.56 3dn7B1 PHE 14 HB2 -0.00 0.05 0.07 -0.04 3.15 3.23 3dn7B1 PHE 14 HB3 0.00 -0.04 0.13 -0.04 3.06 3.12 3dn7B1 PHE 14 HD2 -0.00 0.01 -0.09 -0.04 7.28 7.16 3dn7B1 PHE 14 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.27 3dn7B1 PHE 14 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 3dn7B1 LEU 15 H -0.63 0.31 0.12 -0.55 8.37 7.62 3dn7B1 LEU 15 HA -0.18 0.05 0.75 -0.75 4.35 4.21 3dn7B1 LEU 15 HB2 -0.15 0.09 -0.36 -0.04 1.64 1.18 3dn7B1 LEU 15 HB3 -0.21 0.02 0.03 -0.04 1.64 1.44 3dn7B1 LEU 15 HG -0.12 -0.04 -0.14 -0.04 1.64 1.30 3dn7B1 LEU 15 HD13 -0.06 0.00 -0.10 -0.04 0.93 0.73 3dn7B1 LEU 15 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 3dn7B1 THR 16 H -0.18 0.11 0.10 -0.55 8.28 7.77 3dn7B1 THR 16 HA -0.28 0.24 0.70 -0.75 4.39 4.30 3dn7B1 THR 16 HB -0.04 -0.02 0.19 -0.04 4.32 4.41 3dn7B1 THR 16 HG23 0.05 0.06 0.04 -0.04 1.22 1.33 3dn7B1 ASP 17 H -0.08 0.22 0.18 -0.55 8.40 8.18 3dn7B1 ASP 17 HA -0.07 0.17 0.46 -0.75 4.63 4.44 3dn7B1 ASP 17 HB2 -0.04 -0.02 0.15 -0.04 2.71 2.76 3dn7B1 ASP 17 HB3 -0.04 0.07 0.04 -0.04 2.70 2.73 3dn7B1 GLU 18 H -0.03 0.07 -0.12 -0.55 8.60 7.97 3dn7B1 GLU 18 HA -0.02 0.00 0.40 -0.75 4.29 3.91 3dn7B1 GLU 18 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.05 3dn7B1 GLU 18 HB3 -0.00 0.00 -0.03 -0.04 1.99 1.92 3dn7B1 GLU 18 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 3dn7B1 GLU 18 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 3dn7B1 ASP 19 H -0.03 0.03 -0.27 -0.55 8.40 7.57 3dn7B1 ASP 19 HA 0.01 0.10 0.39 -0.75 4.63 4.37 3dn7B1 ASP 19 HB2 -0.07 0.15 0.09 -0.04 2.71 2.85 3dn7B1 ASP 19 HB3 -0.02 0.06 -0.08 -0.04 2.70 2.62 3dn7B1 ALA 20 H -0.06 0.49 -0.23 -0.55 8.40 8.05 3dn7B1 ALA 20 HA -0.06 0.03 0.44 -0.75 4.34 3.99 3dn7B1 ALA 20 HB3 -0.07 0.04 0.05 -0.04 1.41 1.38 3dn7B1 GLY 21 H -0.04 0.44 -0.12 -0.55 8.43 8.17 3dn7B1 GLY 21 HA2 -0.07 0.05 0.43 -0.51 4.01 3.91 3dn7B1 GLY 21 HA3 -0.05 0.04 0.30 -0.51 4.01 3.79 3dn7B1 THR 22 H -0.02 0.48 -0.09 -0.55 8.28 8.10 3dn7B1 THR 22 HA -0.06 0.02 0.38 -0.75 4.39 3.97 3dn7B1 THR 22 HB 0.05 0.06 0.18 -0.04 4.32 4.57 3dn7B1 THR 22 HG23 0.15 -0.00 -0.10 -0.04 1.22 1.22 3dn7B1 LEU 23 H 0.05 0.68 -0.10 -0.55 8.37 8.45 3dn7B1 LEU 23 HA 0.35 -0.02 0.29 -0.75 4.35 4.21 3dn7B1 LEU 23 HB2 0.11 -0.06 0.07 -0.04 1.64 1.72 3dn7B1 LEU 23 HB3 0.03 0.19 0.21 -0.04 1.64 2.03 3dn7B1 LEU 23 HG 0.11 -0.05 -0.07 -0.04 1.64 1.59 3dn7B1 LEU 23 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 3dn7B1 LEU 23 HD23 -0.06 0.00 -0.26 -0.04 0.89 0.54 3dn7B1 SER 24 H -0.04 0.50 -0.27 -0.55 8.46 8.10 3dn7B1 SER 24 HA -0.12 -0.05 0.30 -0.75 4.49 3.87 3dn7B1 SER 24 HB2 -0.23 0.12 0.15 -0.04 3.95 3.94 3dn7B1 SER 24 HB3 -0.88 -0.06 0.02 -0.04 3.93 2.98 3dn7B1 ALA 25 H -0.13 0.47 -0.15 -0.55 8.40 8.04 3dn7B1 ALA 25 HA -0.11 -0.01 0.42 -0.75 4.34 3.89 3dn7B1 ALA 25 HB3 -0.31 0.02 0.10 -0.04 1.41 1.18 3dn7B1 PHE 26 H 0.04 0.41 -0.34 -0.55 8.34 7.90 3dn7B1 PHE 26 HA -0.05 0.02 0.49 -0.75 4.62 4.33 3dn7B1 PHE 26 HB2 -0.09 0.21 0.08 -0.04 3.15 3.30 3dn7B1 PHE 26 HB3 -0.27 -0.17 0.02 -0.04 3.06 2.59 3dn7B1 PHE 26 HD2 -0.04 0.01 0.02 -0.04 7.28 7.22 3dn7B1 PHE 26 HE2 -0.03 -0.05 -0.06 -0.04 7.38 7.20 3dn7B1 PHE 26 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 3dn7B1 PHE 27 H 0.34 0.43 -0.23 -0.55 8.34 8.32 3dn7B1 PHE 27 HA 0.19 0.27 0.89 -0.75 4.62 5.21 3dn7B1 PHE 27 HB2 0.22 0.06 0.12 -0.04 3.15 3.51 3dn7B1 PHE 27 HB3 0.23 -0.11 -0.08 -0.04 3.06 3.05 3dn7B1 PHE 27 HD2 0.18 0.14 -0.25 -0.04 7.28 7.31 3dn7B1 PHE 27 HE2 0.43 -0.02 -0.16 -0.04 7.38 7.58 3dn7B1 PHE 27 HZ 0.44 -0.03 -0.13 -0.04 7.32 7.56 3dn7B1 GLN 28 H 0.22 0.57 0.39 -0.55 8.47 9.10 3dn7B1 GLN 28 HA 0.18 0.18 0.94 -0.75 4.36 4.91 3dn7B1 GLN 28 HB2 0.12 -0.08 0.13 -0.04 2.15 2.27 3dn7B1 GLN 28 HB3 0.10 0.05 0.04 -0.04 2.02 2.17 3dn7B1 GLN 28 HG2 0.10 0.08 -0.08 -0.04 2.40 2.46 3dn7B1 GLN 28 HG3 0.09 0.09 -0.08 -0.04 2.39 2.45 3dn7B1 GLN 28 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 3dn7B1 GLN 28 HE22 0.06 0.02 -0.01 -0.04 7.69 7.72 3dn7B1 LEU 29 H 0.06 0.16 0.21 -0.55 8.37 8.25 3dn7B1 LEU 29 HA 0.02 0.17 0.72 -0.75 4.35 4.51 3dn7B1 LEU 29 HB2 -0.00 -0.00 0.17 -0.04 1.64 1.77 3dn7B1 LEU 29 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.51 3dn7B1 LEU 29 HG -0.15 0.02 0.02 -0.04 1.64 1.49 3dn7B1 LEU 29 HD13 -0.37 0.02 0.02 -0.04 0.93 0.56 3dn7B1 LEU 29 HD23 -0.08 -0.02 -0.00 -0.04 0.89 0.75 3dn7B1 LYS 30 H 0.05 0.60 0.34 -0.55 8.42 8.85 3dn7B1 LYS 30 HA 0.06 0.12 0.80 -0.75 4.32 4.54 3dn7B1 LYS 30 HB2 0.13 0.07 -0.26 -0.04 1.87 1.78 3dn7B1 LYS 30 HB3 0.14 -0.03 -0.06 -0.04 1.79 1.81 3dn7B1 LYS 30 HG2 0.14 -0.04 -0.16 -0.04 1.46 1.36 3dn7B1 LYS 30 HG3 0.05 -0.05 -0.33 -0.04 1.46 1.09 3dn7B1 LYS 30 HD2 0.06 0.06 -0.05 -0.04 1.69 1.72 3dn7B1 LYS 30 HD3 0.10 0.03 -0.03 -0.04 1.68 1.73 3dn7B1 LYS 30 HE2 0.13 -0.01 -0.08 -0.04 2.99 2.98 3dn7B1 LYS 30 HE3 0.04 -0.04 -0.13 -0.04 2.99 2.82 3dn7B1 LYS 31 H 0.02 0.22 0.15 -0.55 8.42 8.26 3dn7B1 LYS 31 HA 0.00 0.28 1.12 -0.75 4.32 4.97 3dn7B1 LYS 31 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 3dn7B1 LYS 31 HB3 0.00 0.04 0.04 -0.04 1.79 1.83 3dn7B1 LYS 31 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 3dn7B1 LYS 31 HG3 0.00 -0.03 -0.07 -0.04 1.46 1.33 3dn7B1 LYS 31 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3dn7B1 LYS 31 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3dn7B1 LYS 31 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3dn7B1 LYS 31 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 3dn7B1 VAL 32 H -0.01 0.49 0.27 -0.55 8.24 8.44 3dn7B1 VAL 32 HA 0.00 0.20 1.00 -0.75 4.13 4.57 3dn7B1 VAL 32 HB -0.01 0.12 0.03 -0.04 2.12 2.21 3dn7B1 VAL 32 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.68 3dn7B1 VAL 32 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.78 3dn7B1 ARG 33 H 0.00 0.15 0.13 -0.55 8.46 8.19 3dn7B1 ARG 33 HA -0.00 0.03 0.67 -0.75 4.34 4.28 3dn7B1 ARG 33 HB2 0.00 0.04 0.04 -0.04 1.90 1.94 3dn7B1 ARG 33 HB3 0.00 0.06 0.06 -0.04 1.80 1.88 3dn7B1 ARG 33 HG2 0.00 -0.06 -0.01 -0.04 1.67 1.56 3dn7B1 ARG 33 HG3 0.00 0.04 0.02 -0.04 1.67 1.70 3dn7B1 ARG 33 HD2 -0.00 -0.05 0.04 -0.04 3.22 3.17 3dn7B1 ARG 33 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 3dn7B1 LYS 34 H -0.00 0.04 -0.01 -0.55 8.42 7.89 3dn7B1 LYS 34 HA -0.00 0.13 -0.05 -0.75 4.32 3.65 3dn7B1 LYS 34 HB2 -0.00 0.13 -0.17 -0.04 1.87 1.79 3dn7B1 LYS 34 HB3 -0.00 -0.06 -0.31 -0.04 1.79 1.38 3dn7B1 LYS 34 HG2 -0.01 -0.13 0.05 -0.04 1.46 1.33 3dn7B1 LYS 34 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 3dn7B1 LYS 34 HD2 -0.01 -0.07 0.06 -0.04 1.69 1.63 3dn7B1 LYS 34 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 3dn7B1 LYS 34 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 3dn7B1 LYS 34 HE3 -0.01 0.19 0.03 -0.04 2.99 3.16 3dn7B1 LYS 35 H 0.01 0.39 -0.08 -0.55 8.42 8.18 3dn7B1 LYS 35 HA 0.02 0.15 0.29 -0.75 4.32 4.03 3dn7B1 LYS 35 HB2 -0.00 0.08 -0.19 -0.04 1.87 1.72 3dn7B1 LYS 35 HB3 -0.00 -0.04 0.14 -0.04 1.79 1.85 3dn7B1 LYS 35 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 3dn7B1 LYS 35 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 3dn7B1 LYS 35 HD2 -0.02 -0.00 -0.08 -0.04 1.69 1.55 3dn7B1 LYS 35 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 3dn7B1 LYS 35 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 3dn7B1 LYS 35 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 3dn7B1 GLU 36 H 0.01 0.15 -0.17 -0.55 8.60 8.05 3dn7B1 GLU 36 HA 0.03 0.14 0.81 -0.75 4.29 4.52 3dn7B1 GLU 36 HB2 0.01 0.23 0.00 -0.04 2.09 2.29 3dn7B1 GLU 36 HB3 0.00 -0.09 -0.03 -0.04 1.99 1.83 3dn7B1 GLU 36 HG2 0.02 0.07 -0.02 -0.04 2.34 2.38 3dn7B1 GLU 36 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 3dn7B1 THR 37 H 0.06 0.19 0.13 -0.55 8.28 8.12 3dn7B1 THR 37 HA 0.10 0.13 0.85 -0.75 4.39 4.71 3dn7B1 THR 37 HB 0.11 -0.00 0.12 -0.04 4.32 4.50 3dn7B1 THR 37 HG23 0.21 -0.00 -0.15 -0.04 1.22 1.24 3dn7B1 LEU 38 H 0.03 0.71 0.38 -0.55 8.37 8.95 3dn7B1 LEU 38 HA 0.04 0.17 0.78 -0.75 4.35 4.59 3dn7B1 LEU 38 HB2 -0.12 -0.02 -0.08 -0.04 1.64 1.38 3dn7B1 LEU 38 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.48 3dn7B1 LEU 38 HG -0.09 0.06 -0.21 -0.04 1.64 1.35 3dn7B1 LEU 38 HD13 -0.57 -0.02 -0.18 -0.04 0.93 0.13 3dn7B1 LEU 38 HD23 -0.03 0.02 -0.18 -0.04 0.89 0.66 3dn7B1 LEU 39 H 0.05 0.36 0.23 -0.55 8.37 8.46 3dn7B1 LEU 39 HA 0.02 0.13 0.56 -0.75 4.35 4.31 3dn7B1 LEU 39 HB2 0.10 0.09 -0.11 -0.04 1.64 1.68 3dn7B1 LEU 39 HB3 0.03 -0.17 0.01 -0.04 1.64 1.46 3dn7B1 LEU 39 HG -0.06 0.18 -0.19 -0.04 1.64 1.53 3dn7B1 LEU 39 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 3dn7B1 LEU 39 HD23 0.04 -0.04 -0.07 -0.04 0.89 0.78 3dn7B1 LYS 40 H -0.12 0.22 0.14 -0.55 8.42 8.11 3dn7B1 LYS 40 HA -0.96 0.09 0.87 -0.75 4.32 3.56 3dn7B1 LYS 40 HB2 -0.16 -0.01 0.02 -0.04 1.87 1.68 3dn7B1 LYS 40 HB3 -0.34 0.10 0.03 -0.04 1.79 1.54 3dn7B1 LYS 40 HG2 0.13 0.03 -0.12 -0.04 1.46 1.46 3dn7B1 LYS 40 HG3 -0.00 -0.08 -0.26 -0.04 1.46 1.08 3dn7B1 LYS 40 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 3dn7B1 LYS 40 HD3 0.11 0.03 -0.04 -0.04 1.68 1.74 3dn7B1 LYS 40 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 3dn7B1 LYS 40 HE3 0.11 -0.01 -0.07 -0.04 2.99 2.98 3dn7B1 THR 41 H -1.46 0.06 -0.12 -0.55 8.28 6.21 3dn7B1 THR 41 HA -0.24 0.03 0.11 -0.75 4.39 3.53 3dn7B1 THR 41 HB -0.21 -0.06 0.02 -0.04 4.32 4.04 3dn7B1 THR 41 HG23 -0.10 0.02 -0.10 -0.04 1.22 1.00 3dn7B1 GLY 42 H -0.12 0.60 0.25 -0.55 8.43 8.61 3dn7B1 GLY 42 HA2 -0.07 0.02 0.33 -0.51 4.01 3.78 3dn7B1 GLY 42 HA3 -0.08 0.14 0.56 -0.51 4.01 4.12 3dn7B1 GLU 43 H -0.11 0.51 -0.31 -0.55 8.60 8.13 3dn7B1 GLU 43 HA -0.04 0.08 0.64 -0.75 4.29 4.22 3dn7B1 GLU 43 HB2 -0.06 0.00 0.06 -0.04 2.09 2.06 3dn7B1 GLU 43 HB3 -0.07 0.07 0.15 -0.04 1.99 2.10 3dn7B1 GLU 43 HG2 -0.00 0.18 -0.25 -0.04 2.34 2.23 3dn7B1 GLU 43 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 3dn7B1 ILE 44 H -0.02 0.14 0.11 -0.55 8.25 7.93 3dn7B1 ILE 44 HA -0.02 0.09 0.01 -0.75 4.18 3.51 3dn7B1 ILE 44 HB -0.01 -0.06 0.04 -0.04 1.89 1.82 3dn7B1 ILE 44 HG12 -0.02 -0.04 0.05 -0.04 1.49 1.45 3dn7B1 ILE 44 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.16 3dn7B1 ILE 44 HG23 -0.03 0.01 -0.40 -0.04 0.93 0.47 3dn7B1 ILE 44 HD13 -0.03 0.04 -0.13 -0.04 0.88 0.72 3dn7B1 CYS 45 H -0.00 0.54 0.14 -0.55 8.50 8.64 3dn7B1 CYS 45 HA 0.06 0.04 0.73 -0.75 4.58 4.65 3dn7B1 CYS 45 HB2 0.04 0.02 0.10 -0.04 2.97 3.08 3dn7B1 CYS 45 HB3 0.05 0.10 -0.02 -0.04 2.97 3.05 3dn7B1 ARG 46 H 0.09 0.15 0.21 -0.55 8.46 8.36 3dn7B1 ARG 46 HA 0.09 0.00 0.93 -0.75 4.34 4.60 3dn7B1 ARG 46 HB2 0.06 0.05 0.03 -0.04 1.90 2.01 3dn7B1 ARG 46 HB3 0.07 0.00 0.17 -0.04 1.80 1.99 3dn7B1 ARG 46 HG2 0.00 0.00 -0.21 -0.04 1.67 1.42 3dn7B1 ARG 46 HG3 0.02 0.00 -0.31 -0.04 1.67 1.34 3dn7B1 ARG 46 HD2 0.03 0.01 -0.02 -0.04 3.22 3.19 3dn7B1 ARG 46 HD3 0.02 -0.09 0.02 -0.04 3.22 3.14 3dn7B1 ILE 47 H 0.14 0.14 0.11 -0.55 8.25 8.10 3dn7B1 ILE 47 HA 0.09 0.33 1.04 -0.75 4.18 4.89 3dn7B1 ILE 47 HB -0.13 -0.00 0.05 -0.04 1.89 1.77 3dn7B1 ILE 47 HG12 0.01 0.06 -0.23 -0.04 1.49 1.28 3dn7B1 ILE 47 HG13 0.05 -0.25 -0.29 -0.04 1.21 0.69 3dn7B1 ILE 47 HG23 -0.64 0.01 -0.20 -0.04 0.93 0.07 3dn7B1 ILE 47 HD13 0.08 0.04 -0.05 -0.04 0.88 0.90 3dn7B1 ASN 48 H -0.07 0.74 0.35 -0.55 8.53 9.01 3dn7B1 ASN 48 HA -0.29 0.15 0.75 -0.75 4.76 4.61 3dn7B1 ASN 48 HB2 -0.85 -0.03 -0.08 -0.04 2.88 1.88 3dn7B1 ASN 48 HB3 0.14 0.00 0.03 -0.04 2.79 2.92 3dn7B1 ASN 48 HD21 0.31 0.00 -0.16 -0.04 7.03 7.14 3dn7B1 ASN 48 HD22 0.07 0.00 -0.14 -0.04 7.74 7.62 3dn7B1 TYR 49 H 0.27 0.59 0.24 -0.55 8.29 8.84 3dn7B1 TYR 49 HA 0.18 0.31 1.04 -0.75 4.56 5.34 3dn7B1 TYR 49 HB2 0.08 -0.00 0.07 -0.04 3.06 3.17 3dn7B1 TYR 49 HB3 0.04 0.00 -0.14 -0.04 2.98 2.85 3dn7B1 TYR 49 HD2 0.05 0.09 -0.14 -0.04 7.15 7.11 3dn7B1 TYR 49 HE2 0.05 0.00 -0.14 -0.04 6.85 6.72 3dn7B1 PHE 50 H 0.11 0.76 0.36 -0.55 8.34 9.01 3dn7B1 PHE 50 HA -0.91 0.22 0.82 -0.75 4.62 4.00 3dn7B1 PHE 50 HB2 -1.98 0.02 -0.02 -0.04 3.15 1.13 3dn7B1 PHE 50 HB3 -0.50 -0.06 0.13 -0.04 3.06 2.59 3dn7B1 PHE 50 HD2 -1.22 -0.04 -0.24 -0.04 7.28 5.74 3dn7B1 PHE 50 HE2 -0.29 0.05 -0.23 -0.04 7.38 6.87 3dn7B1 PHE 50 HZ -0.25 0.07 -0.08 -0.04 7.32 7.02 3dn7B1 VAL 51 H -0.72 0.68 0.12 -0.55 8.24 7.77 3dn7B1 VAL 51 HA -0.23 0.12 0.67 -0.75 4.13 3.94 3dn7B1 VAL 51 HB -0.23 0.13 -0.17 -0.04 2.12 1.81 3dn7B1 VAL 51 HG13 -0.11 -0.01 -0.62 -0.04 0.97 0.18 3dn7B1 VAL 51 HG23 -0.05 0.04 -0.29 -0.04 0.95 0.61 3dn7B1 VAL 52 H -0.19 0.53 0.35 -0.55 8.24 8.39 3dn7B1 VAL 52 HA -0.25 0.07 0.54 -0.75 4.13 3.74 3dn7B1 VAL 52 HB -0.05 0.03 -0.03 -0.04 2.12 2.03 3dn7B1 VAL 52 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 3dn7B1 VAL 52 HG23 0.10 0.01 -0.20 -0.04 0.95 0.81 3dn7B1 LYS 53 H -0.09 0.47 0.30 -0.55 8.42 8.54 3dn7B1 LYS 53 HA -0.07 0.00 0.70 -0.75 4.32 4.20 3dn7B1 LYS 53 HB2 -0.04 -0.09 0.06 -0.04 1.87 1.77 3dn7B1 LYS 53 HB3 -0.03 0.00 0.02 -0.04 1.79 1.74 3dn7B1 LYS 53 HG2 -0.03 0.09 0.06 -0.04 1.46 1.53 3dn7B1 LYS 53 HG3 -0.04 -0.04 -0.33 -0.04 1.46 1.02 3dn7B1 LYS 53 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.54 3dn7B1 LYS 53 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 3dn7B1 LYS 53 HE2 -0.02 0.02 0.00 -0.04 2.99 2.96 3dn7B1 LYS 53 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3dn7B1 GLY 54 H -0.04 0.19 0.17 -0.55 8.43 8.19 3dn7B1 GLY 54 HA2 -0.03 0.10 0.33 -0.51 4.01 3.91 3dn7B1 GLY 54 HA3 -0.03 0.20 0.96 -0.51 4.01 4.63 3dn7B1 CYS 55 H -0.01 0.26 0.06 -0.55 8.50 8.26 3dn7B1 CYS 55 HA 0.02 0.30 0.87 -0.75 4.58 5.03 3dn7B1 CYS 55 HB2 -0.02 0.07 -0.25 -0.04 2.97 2.73 3dn7B1 CYS 55 HB3 0.01 -0.14 0.00 -0.04 2.97 2.81 3dn7B1 LEU 56 H 0.06 0.70 0.29 -0.55 8.37 8.86 3dn7B1 LEU 56 HA 0.04 0.16 1.00 -0.75 4.35 4.80 3dn7B1 LEU 56 HB2 0.04 0.01 -0.03 -0.04 1.64 1.61 3dn7B1 LEU 56 HB3 -0.00 0.04 -0.09 -0.04 1.64 1.55 3dn7B1 LEU 56 HG -0.04 -0.05 -0.22 -0.04 1.64 1.29 3dn7B1 LEU 56 HD13 -0.08 0.01 -0.21 -0.04 0.93 0.61 3dn7B1 LEU 56 HD23 -0.11 0.00 -0.18 -0.04 0.89 0.57 3dn7B1 ARG 57 H 0.05 0.68 0.32 -0.55 8.46 8.96 3dn7B1 ARG 57 HA -0.18 0.23 1.06 -0.75 4.34 4.70 3dn7B1 ARG 57 HB2 -0.55 0.07 0.05 -0.04 1.90 1.43 3dn7B1 ARG 57 HB3 -0.07 -0.04 -0.13 -0.04 1.80 1.51 3dn7B1 ARG 57 HG2 0.07 0.08 -0.11 -0.04 1.67 1.67 3dn7B1 ARG 57 HG3 0.21 -0.08 -0.24 -0.04 1.67 1.51 3dn7B1 ARG 57 HD2 -0.15 -0.01 -0.20 -0.04 3.22 2.81 3dn7B1 ARG 57 HD3 -0.07 0.01 -0.13 -0.04 3.22 2.99 3dn7B1 LEU 58 H -0.18 0.71 0.33 -0.55 8.37 8.68 3dn7B1 LEU 58 HA 0.00 0.34 1.04 -0.75 4.35 4.98 3dn7B1 LEU 58 HB2 -0.11 -0.02 -0.02 -0.04 1.64 1.45 3dn7B1 LEU 58 HB3 -0.18 -0.10 0.18 -0.04 1.64 1.50 3dn7B1 LEU 58 HG -0.42 0.03 -0.12 -0.04 1.64 1.08 3dn7B1 LEU 58 HD13 -0.12 0.04 -0.14 -0.04 0.93 0.66 3dn7B1 LEU 58 HD23 -0.76 -0.01 -0.04 -0.04 0.89 0.04 3dn7B1 PHE 59 H 0.01 0.63 0.32 -0.55 8.34 8.73 3dn7B1 PHE 59 HA 0.16 0.17 1.02 -0.75 4.62 5.22 3dn7B1 PHE 59 HB2 -0.10 0.09 -0.18 -0.04 3.15 2.92 3dn7B1 PHE 59 HB3 -0.09 -0.04 -0.38 -0.04 3.06 2.52 3dn7B1 PHE 59 HD2 -0.08 0.06 -0.32 -0.04 7.28 6.89 3dn7B1 PHE 59 HE2 -0.29 0.00 -0.20 -0.04 7.38 6.85 3dn7B1 PHE 59 HZ -0.38 0.03 -0.11 -0.04 7.32 6.81 3dn7B1 PHE 60 H 0.01 0.56 0.38 -0.55 8.34 8.74 3dn7B1 PHE 60 HA 0.15 0.07 0.73 -0.75 4.62 4.82 3dn7B1 PHE 60 HB2 -0.03 0.07 0.21 -0.04 3.15 3.36 3dn7B1 PHE 60 HB3 -0.06 0.03 0.01 -0.04 3.06 2.99 3dn7B1 PHE 60 HD2 0.18 0.05 -0.18 -0.04 7.28 7.30 3dn7B1 PHE 60 HE2 0.09 -0.02 -0.09 -0.04 7.38 7.32 3dn7B1 PHE 60 HZ 0.06 0.02 -0.04 -0.04 7.32 7.31 3dn7B1 ILE 61 H 0.29 0.22 0.16 -0.55 8.25 8.37 3dn7B1 ILE 61 HA -0.01 0.14 0.68 -0.75 4.18 4.23 3dn7B1 ILE 61 HB 0.14 0.01 0.09 -0.04 1.89 2.09 3dn7B1 ILE 61 HG12 0.14 -0.08 -0.07 -0.04 1.49 1.44 3dn7B1 ILE 61 HG13 0.05 0.05 -0.06 -0.04 1.21 1.22 3dn7B1 ILE 61 HG23 0.03 0.07 -0.24 -0.04 0.93 0.75 3dn7B1 ILE 61 HD13 0.04 0.03 -0.23 -0.04 0.88 0.68 3dn7B1 ASP 62 H -0.04 0.48 0.13 -0.55 8.40 8.42 3dn7B1 ASP 62 HA 0.24 0.21 0.55 -0.75 4.63 4.87 3dn7B1 ASP 62 HB2 0.13 -0.03 0.18 -0.04 2.71 2.95 3dn7B1 ASP 62 HB3 -0.01 0.10 0.06 -0.04 2.70 2.81 3dn7B1 GLU 63 H 0.08 0.18 0.16 -0.55 8.60 8.48 3dn7B1 GLU 63 HA 0.04 0.15 0.41 -0.75 4.29 4.14 3dn7B1 GLU 63 HB2 0.04 -0.01 0.10 -0.04 2.09 2.17 3dn7B1 GLU 63 HB3 0.03 0.05 0.11 -0.04 1.99 2.13 3dn7B1 GLU 63 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 3dn7B1 GLU 63 HG3 0.05 -0.03 0.11 -0.04 2.34 2.43 3dn7B1 LYS 64 H 0.02 -0.00 -0.32 -0.55 8.42 7.56 3dn7B1 LYS 64 HA 0.01 0.24 0.76 -0.75 4.32 4.58 3dn7B1 LYS 64 HB2 0.00 -0.07 0.02 -0.04 1.87 1.78 3dn7B1 LYS 64 HB3 -0.00 0.06 0.12 -0.04 1.79 1.92 3dn7B1 LYS 64 HG2 0.01 0.07 -0.06 -0.04 1.46 1.43 3dn7B1 LYS 64 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 3dn7B1 LYS 64 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 3dn7B1 LYS 64 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 3dn7B1 LYS 64 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3dn7B1 LYS 64 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3dn7B1 GLY 65 H 0.02 0.47 -0.35 -0.55 8.43 8.02 3dn7B1 GLY 65 HA2 0.01 0.06 0.21 -0.51 4.01 3.78 3dn7B1 GLY 65 HA3 0.00 0.14 0.55 -0.51 4.01 4.19 3dn7B1 ILE 66 H -0.02 -0.04 -0.14 -0.55 8.25 7.49 3dn7B1 ILE 66 HA -0.06 0.20 0.67 -0.75 4.18 4.23 3dn7B1 ILE 66 HB -0.05 -0.11 0.01 -0.04 1.89 1.71 3dn7B1 ILE 66 HG12 -0.03 0.07 -0.11 -0.04 1.49 1.37 3dn7B1 ILE 66 HG13 -0.02 0.02 -0.41 -0.04 1.21 0.75 3dn7B1 ILE 66 HG23 -0.07 0.06 -0.12 -0.04 0.93 0.76 3dn7B1 ILE 66 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.77 3dn7B1 GLU 67 H -0.12 0.17 0.16 -0.55 8.60 8.27 3dn7B1 GLU 67 HA -0.10 0.17 0.63 -0.75 4.29 4.24 3dn7B1 GLU 67 HB2 -0.26 -0.01 0.12 -0.04 2.09 1.89 3dn7B1 GLU 67 HB3 -0.46 -0.01 -0.09 -0.04 1.99 1.40 3dn7B1 GLU 67 HG2 -0.15 -0.00 -0.07 -0.04 2.34 2.08 3dn7B1 GLU 67 HG3 -0.18 0.03 0.05 -0.04 2.34 2.20 3dn7B1 GLN 68 H -0.36 0.70 0.41 -0.55 8.47 8.67 3dn7B1 GLN 68 HA -0.17 0.17 0.91 -0.75 4.36 4.52 3dn7B1 GLN 68 HB2 -1.34 -0.08 0.14 -0.04 2.15 0.84 3dn7B1 GLN 68 HB3 -0.21 0.06 -0.02 -0.04 2.02 1.81 3dn7B1 GLN 68 HG2 -0.34 0.09 -0.15 -0.04 2.40 1.96 3dn7B1 GLN 68 HG3 -0.23 -0.05 -0.03 -0.04 2.39 2.04 3dn7B1 GLN 68 HE21 -0.04 0.02 -0.06 -0.04 6.97 6.84 3dn7B1 GLN 68 HE22 -0.07 -0.09 -0.11 -0.04 7.69 7.38 3dn7B1 THR 69 H -0.08 0.20 0.08 -0.55 8.28 7.93 3dn7B1 THR 69 HA 0.02 0.12 0.77 -0.75 4.39 4.55 3dn7B1 THR 69 HB -0.10 0.02 0.09 -0.04 4.32 4.29 3dn7B1 THR 69 HG23 -0.73 -0.01 -0.14 -0.04 1.22 0.30 3dn7B1 THR 70 H 0.04 0.59 0.47 -0.55 8.28 8.82 3dn7B1 THR 70 HA 0.11 0.11 0.52 -0.75 4.39 4.37 3dn7B1 THR 70 HB -0.03 0.00 0.09 -0.04 4.32 4.33 3dn7B1 THR 70 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 3dn7B1 GLN 71 H -0.18 0.30 0.30 -0.55 8.47 8.34 3dn7B1 GLN 71 HA -0.04 0.13 0.36 -0.75 4.36 4.06 3dn7B1 GLN 71 HB2 -0.02 0.04 0.21 -0.04 2.15 2.33 3dn7B1 GLN 71 HB3 -0.03 0.17 -0.11 -0.04 2.02 2.01 3dn7B1 GLN 71 HG2 -0.11 -0.11 -0.12 -0.04 2.40 2.01 3dn7B1 GLN 71 HG3 -0.07 -0.05 -0.47 -0.04 2.39 1.77 3dn7B1 GLN 71 HE21 0.09 -0.03 0.03 -0.04 6.97 7.02 3dn7B1 GLN 71 HE22 0.00 0.35 -0.01 -0.04 7.69 7.99 3dn7B1 PHE 72 H 0.12 0.22 0.21 -0.55 8.34 8.34 3dn7B1 PHE 72 HA -0.02 0.25 1.05 -0.75 4.62 5.15 3dn7B1 PHE 72 HB2 -0.09 -0.02 0.02 -0.04 3.15 3.02 3dn7B1 PHE 72 HB3 -0.06 -0.00 0.04 -0.04 3.06 3.00 3dn7B1 PHE 72 HD2 -0.03 0.02 -0.14 -0.04 7.28 7.08 3dn7B1 PHE 72 HE2 -0.03 0.02 -0.12 -0.04 7.38 7.22 3dn7B1 PHE 72 HZ -0.04 0.02 -0.08 -0.04 7.32 7.17 3dn7B1 ALA 73 H 0.14 0.62 0.23 -0.55 8.40 8.85 3dn7B1 ALA 73 HA -0.05 0.12 0.58 -0.75 4.34 4.24 3dn7B1 ALA 73 HB3 0.15 0.00 -0.17 -0.04 1.41 1.35 3dn7B1 ILE 74 H -0.05 0.16 0.04 -0.55 8.25 7.85 3dn7B1 ILE 74 HA 0.02 0.25 0.91 -0.75 4.18 4.61 3dn7B1 ILE 74 HB 0.03 -0.05 0.22 -0.04 1.89 2.05 3dn7B1 ILE 74 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.41 3dn7B1 ILE 74 HG13 0.29 0.18 -0.14 -0.04 1.21 1.50 3dn7B1 ILE 74 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.78 3dn7B1 ILE 74 HD13 0.07 0.00 0.01 -0.04 0.88 0.92 3dn7B1 GLU 75 H 0.02 0.11 0.13 -0.55 8.60 8.31 3dn7B1 GLU 75 HA -0.19 0.00 0.18 -0.75 4.29 3.53 3dn7B1 GLU 75 HB2 -0.09 0.00 0.04 -0.04 2.09 2.00 3dn7B1 GLU 75 HB3 -0.10 -0.06 -0.15 -0.04 1.99 1.64 3dn7B1 GLU 75 HG2 0.01 0.00 0.12 -0.04 2.34 2.43 3dn7B1 GLU 75 HG3 -0.02 0.04 0.09 -0.04 2.34 2.40 3dn7B1 ASN 76 H -0.61 0.82 0.33 -0.55 8.53 8.52 3dn7B1 ASN 76 HA -0.84 -0.00 0.33 -0.75 4.76 3.49 3dn7B1 ASN 76 HB2 -0.25 0.22 0.13 -0.04 2.88 2.93 3dn7B1 ASN 76 HB3 -0.70 -0.02 0.19 -0.04 2.79 2.21 3dn7B1 ASN 76 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 3dn7B1 ASN 76 HD22 -0.02 0.04 -0.10 -0.04 7.74 7.63 3dn7B1 TRP 77 H -0.01 0.39 -0.22 -0.55 7.97 7.58 3dn7B1 TRP 77 HA 0.19 0.17 0.82 -0.75 4.62 5.05 3dn7B1 TRP 77 HB2 -0.00 0.04 0.03 -0.04 3.23 3.26 3dn7B1 TRP 77 HB3 0.13 0.02 0.14 -0.04 3.23 3.48 3dn7B1 TRP 77 HD1 -0.02 0.10 -0.26 -0.04 7.22 6.99 3dn7B1 TRP 77 HE1 0.05 -0.01 -0.05 -0.04 10.20 10.15 3dn7B1 TRP 77 HE3 0.17 -0.03 0.10 -0.04 7.59 7.79 3dn7B1 TRP 77 HZ2 0.07 -0.01 -0.01 -0.04 7.44 7.45 3dn7B1 TRP 77 HZ3 0.10 -0.03 -0.17 -0.04 7.13 6.99 3dn7B1 TRP 77 HH2 0.07 0.01 -0.05 -0.04 7.19 7.19 3dn7B1 TRP 78 H 0.78 0.20 0.18 -0.55 7.97 8.59 3dn7B1 TRP 78 HA 0.34 0.32 1.01 -0.75 4.62 5.54 3dn7B1 TRP 78 HB2 0.36 -0.03 0.04 -0.04 3.23 3.56 3dn7B1 TRP 78 HB3 0.47 -0.02 -0.08 -0.04 3.23 3.56 3dn7B1 TRP 78 HD1 0.16 0.01 -0.11 -0.04 7.22 7.24 3dn7B1 TRP 78 HE1 0.36 0.06 -0.12 -0.04 10.20 10.45 3dn7B1 TRP 78 HE3 0.43 -0.00 -0.35 -0.04 7.59 7.63 3dn7B1 TRP 78 HZ2 -0.13 0.02 -0.12 -0.04 7.44 7.17 3dn7B1 TRP 78 HZ3 0.60 0.01 -0.26 -0.04 7.13 7.44 3dn7B1 TRP 78 HH2 0.29 0.01 -0.15 -0.04 7.19 7.30 3dn7B1 LEU 79 H 0.46 0.65 0.30 -0.55 8.37 9.24 3dn7B1 LEU 79 HA 0.43 0.15 0.71 -0.75 4.35 4.89 3dn7B1 LEU 79 HB2 0.21 0.05 -0.34 -0.04 1.64 1.52 3dn7B1 LEU 79 HB3 0.18 -0.06 -0.10 -0.04 1.64 1.62 3dn7B1 LEU 79 HG 0.05 -0.02 -0.26 -0.04 1.64 1.38 3dn7B1 LEU 79 HD13 0.11 0.00 -0.05 -0.04 0.93 0.96 3dn7B1 LEU 79 HD23 0.03 -0.01 -0.38 -0.04 0.89 0.49 3dn7B1 SER 80 H -0.23 0.36 0.16 -0.55 8.46 8.20 3dn7B1 SER 80 HA -0.10 0.13 0.24 -0.75 4.49 4.01 3dn7B1 SER 80 HB2 -0.55 0.03 0.11 -0.04 3.95 3.50 3dn7B1 SER 80 HB3 -1.57 -0.06 -0.20 -0.04 3.93 2.06 3dn7B1 ASP 81 H -0.12 0.22 0.02 -0.55 8.40 7.98 3dn7B1 ASP 81 HA -0.03 0.13 0.70 -0.75 4.63 4.67 3dn7B1 ASP 81 HB2 0.12 0.05 0.07 -0.04 2.71 2.92 3dn7B1 ASP 81 HB3 0.05 -0.00 0.23 -0.04 2.70 2.94 3dn7B1 TYR 82 H 0.09 0.26 -0.08 -0.55 8.29 8.01 3dn7B1 TYR 82 HA 0.15 0.03 -0.05 -0.75 4.56 3.94 3dn7B1 TYR 82 HB2 0.00 0.07 0.07 -0.04 3.06 3.17 3dn7B1 TYR 82 HB3 -0.02 0.04 0.06 -0.04 2.98 3.01 3dn7B1 TYR 82 HD2 0.06 0.03 -0.06 -0.04 7.15 7.15 3dn7B1 TYR 82 HE2 0.10 0.06 -0.10 -0.04 6.85 6.86 3dn7B1 ALA 84 HA -0.01 -0.01 0.25 -0.75 4.34 3.83 3dn7B1 ALA 84 HB3 0.03 0.06 -0.00 -0.04 1.41 1.45 3dn7B1 PHE 85 H 0.16 0.70 -0.41 -0.55 8.34 8.24 3dn7B1 PHE 85 HA -0.06 0.17 0.38 -0.75 4.62 4.36 3dn7B1 PHE 85 HB2 -0.09 -0.02 -0.13 -0.04 3.15 2.87 3dn7B1 PHE 85 HB3 0.02 0.02 -0.03 -0.04 3.06 3.03 3dn7B1 PHE 85 HD2 0.15 -0.04 -0.34 -0.04 7.28 7.01 3dn7B1 PHE 85 HE2 0.14 0.05 -0.25 -0.04 7.38 7.28 3dn7B1 PHE 85 HZ 0.07 0.03 -0.27 -0.04 7.32 7.12 3dn7B1 GLN 86 H 0.12 0.60 0.17 -0.55 8.47 8.81 3dn7B1 GLN 86 HA -0.36 0.00 0.39 -0.75 4.36 3.63 3dn7B1 GLN 86 HB2 -0.00 0.00 0.04 -0.04 2.15 2.15 3dn7B1 GLN 86 HB3 0.12 0.00 0.10 -0.04 2.02 2.19 3dn7B1 GLN 86 HG2 0.03 0.08 0.03 -0.04 2.40 2.50 3dn7B1 GLN 86 HG3 -0.04 -0.00 -0.21 -0.04 2.39 2.09 3dn7B1 GLN 86 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.82 3dn7B1 GLN 86 HE22 -0.01 0.01 -0.10 -0.04 7.69 7.54 3dn7B1 LYS 87 H -0.12 0.12 -0.29 -0.55 8.42 7.58 3dn7B1 LYS 87 HA -0.17 0.16 0.66 -0.75 4.32 4.22 3dn7B1 LYS 87 HB2 -0.07 0.02 -0.01 -0.04 1.87 1.76 3dn7B1 LYS 87 HB3 -0.08 0.02 0.05 -0.04 1.79 1.74 3dn7B1 LYS 87 HG2 -0.05 -0.06 -0.11 -0.04 1.46 1.21 3dn7B1 LYS 87 HG3 -0.04 0.01 -0.05 -0.04 1.46 1.34 3dn7B1 LYS 87 HD2 -0.08 0.06 -0.17 -0.04 1.69 1.46 3dn7B1 LYS 87 HD3 -0.05 -0.02 -0.09 -0.04 1.68 1.48 3dn7B1 LYS 87 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 3dn7B1 LYS 87 HE3 -0.06 0.03 0.02 -0.04 2.99 2.93 3dn7B1 GLN 88 H -0.29 0.23 -0.36 -0.55 8.47 7.50 3dn7B1 GLN 88 HA -0.21 0.11 0.38 -0.75 4.36 3.89 3dn7B1 GLN 88 HB2 -0.18 0.14 0.11 -0.04 2.15 2.18 3dn7B1 GLN 88 HB3 -0.16 -0.10 0.17 -0.04 2.02 1.89 3dn7B1 GLN 88 HG2 -0.67 0.04 0.01 -0.04 2.40 1.74 3dn7B1 GLN 88 HG3 -0.59 0.06 -0.38 -0.04 2.39 1.43 3dn7B1 GLN 88 HE21 0.03 -0.04 0.00 -0.04 6.97 6.92 3dn7B1 GLN 88 HE22 -0.07 -0.03 0.03 -0.04 7.69 7.58 3dn7B1 GLN 89 H -0.08 0.46 0.11 -0.55 8.47 8.41 3dn7B1 GLN 89 HA -0.05 0.19 0.86 -0.75 4.36 4.60 3dn7B1 GLN 89 HB2 -0.05 0.01 0.08 -0.04 2.15 2.15 3dn7B1 GLN 89 HB3 -0.06 0.12 -0.30 -0.04 2.02 1.74 3dn7B1 GLN 89 HG2 -0.06 -0.12 -0.08 -0.04 2.40 2.10 3dn7B1 GLN 89 HG3 -0.04 0.14 -0.15 -0.04 2.39 2.30 3dn7B1 GLN 89 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 3dn7B1 GLN 89 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 3dn7B1 PRO 90 HA -0.04 0.06 -0.03 -0.51 4.44 3.92 3dn7B1 PRO 90 HB2 -0.05 -0.00 -0.02 -0.04 2.28 2.17 3dn7B1 PRO 90 HB3 -0.05 0.21 -0.07 -0.04 2.02 2.07 3dn7B1 PRO 90 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 3dn7B1 PRO 90 HG3 -0.03 0.04 0.03 -0.04 2.03 2.02 3dn7B1 PRO 90 HD2 -0.04 0.10 0.15 -0.04 3.68 3.85 3dn7B1 PRO 90 HD3 -0.04 0.15 0.19 -0.04 3.65 3.91 3dn7B1 ALA 91 H -0.05 0.44 0.12 -0.55 8.40 8.37 3dn7B1 ALA 91 HA -0.00 0.04 0.45 -0.75 4.34 4.08 3dn7B1 ALA 91 HB3 -0.04 0.01 0.14 -0.04 1.41 1.48 3dn7B1 ASP 92 H -0.02 0.14 0.23 -0.55 8.40 8.20 3dn7B1 ASP 92 HA -0.22 0.18 0.86 -0.75 4.63 4.70 3dn7B1 ASP 92 HB2 -0.25 -0.04 0.14 -0.04 2.71 2.51 3dn7B1 ASP 92 HB3 -0.80 0.00 0.04 -0.04 2.70 1.90 3dn7B1 PHE 93 H 0.06 0.03 0.01 -0.55 8.34 7.90 3dn7B1 PHE 93 HA 0.02 0.27 0.98 -0.75 4.62 5.14 3dn7B1 PHE 93 HB2 -0.03 -0.12 -0.09 -0.04 3.15 2.88 3dn7B1 PHE 93 HB3 -0.01 0.18 0.03 -0.04 3.06 3.22 3dn7B1 PHE 93 HD2 0.10 -0.05 -0.17 -0.04 7.28 7.13 3dn7B1 PHE 93 HE2 0.08 0.01 -0.06 -0.04 7.38 7.36 3dn7B1 PHE 93 HZ -0.02 0.04 -0.05 -0.04 7.32 7.24 3dn7B1 TYR 94 H 0.05 0.77 0.40 -0.55 8.29 8.96 3dn7B1 TYR 94 HA -0.16 0.23 0.71 -0.75 4.56 4.58 3dn7B1 TYR 94 HB2 -1.85 -0.01 0.07 -0.04 3.06 1.23 3dn7B1 TYR 94 HB3 -0.65 0.05 -0.01 -0.04 2.98 2.32 3dn7B1 TYR 94 HD2 -0.21 0.09 0.07 -0.04 7.15 7.06 3dn7B1 TYR 94 HE2 0.00 0.04 0.01 -0.04 6.85 6.86 3dn7B1 ILE 95 H 0.01 0.41 0.28 -0.55 8.25 8.40 3dn7B1 ILE 95 HA 0.03 0.40 0.86 -0.75 4.18 4.72 3dn7B1 ILE 95 HB 0.02 -0.10 0.02 -0.04 1.89 1.79 3dn7B1 ILE 95 HG12 0.01 0.07 -0.14 -0.04 1.49 1.39 3dn7B1 ILE 95 HG13 0.03 -0.05 -0.45 -0.04 1.21 0.70 3dn7B1 ILE 95 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.62 3dn7B1 ILE 95 HD13 0.11 -0.03 -0.20 -0.04 0.88 0.72 3dn7B1 GLN 96 H 0.10 0.60 0.28 -0.55 8.47 8.90 3dn7B1 GLN 96 HA 0.07 0.23 0.95 -0.75 4.36 4.86 3dn7B1 GLN 96 HB2 0.38 -0.04 -0.33 -0.04 2.15 2.12 3dn7B1 GLN 96 HB3 0.27 -0.02 -0.11 -0.04 2.02 2.12 3dn7B1 GLN 96 HG2 0.07 0.15 -0.21 -0.04 2.40 2.37 3dn7B1 GLN 96 HG3 0.11 -0.03 -0.68 -0.04 2.39 1.75 3dn7B1 GLN 96 HE21 0.07 0.00 -0.10 -0.04 6.97 6.90 3dn7B1 GLN 96 HE22 0.21 -0.04 -0.16 -0.04 7.69 7.66 3dn7B1 SER 97 H 0.02 0.57 0.25 -0.55 8.46 8.74 3dn7B1 SER 97 HA 0.01 0.08 0.88 -0.75 4.49 4.70 3dn7B1 SER 97 HB2 -0.01 0.30 0.06 -0.04 3.95 4.26 3dn7B1 SER 97 HB3 -0.03 -0.04 0.08 -0.04 3.93 3.89 3dn7B1 VAL 98 H 0.04 0.74 0.43 -0.55 8.24 8.89 3dn7B1 VAL 98 HA 0.04 0.12 0.70 -0.75 4.13 4.24 3dn7B1 VAL 98 HB 0.08 -0.01 -0.02 -0.04 2.12 2.14 3dn7B1 VAL 98 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 3dn7B1 VAL 98 HG23 0.28 0.00 -0.22 -0.04 0.95 0.97 3dn7B1 GLU 99 H 0.01 0.18 0.23 -0.55 8.60 8.48 3dn7B1 GLU 99 HA -0.01 0.15 0.70 -0.75 4.29 4.38 3dn7B1 GLU 99 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.04 3dn7B1 GLU 99 HB3 -0.02 0.01 0.15 -0.04 1.99 2.10 3dn7B1 GLU 99 HG2 -0.03 0.08 -0.06 -0.04 2.34 2.29 3dn7B1 GLU 99 HG3 -0.01 -0.11 -0.32 -0.04 2.34 1.85 3dn7B1 ASN 100 H -0.01 0.11 0.13 -0.55 8.53 8.22 3dn7B1 ASN 100 HA -0.01 0.18 0.61 -0.75 4.76 4.78 3dn7B1 ASN 100 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.87 3dn7B1 ASN 100 HB3 -0.01 0.11 0.06 -0.04 2.79 2.90 3dn7B1 ASN 100 HD21 -0.01 0.03 0.05 -0.04 7.03 7.06 3dn7B1 ASN 100 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 3dn7B1 CYS 101 H -0.02 0.63 0.33 -0.55 8.50 8.89 3dn7B1 CYS 101 HA -0.03 0.22 0.99 -0.75 4.58 5.00 3dn7B1 CYS 101 HB2 -0.03 -0.04 -0.02 -0.04 2.97 2.84 3dn7B1 CYS 101 HB3 -0.04 0.05 -0.11 -0.04 2.97 2.82 3dn7B1 GLU 102 H -0.04 0.53 0.34 -0.55 8.60 8.89 3dn7B1 GLU 102 HA -0.01 0.26 0.94 -0.75 4.29 4.73 3dn7B1 GLU 102 HB2 -0.04 -0.20 0.21 -0.04 2.09 2.02 3dn7B1 GLU 102 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 3dn7B1 GLU 102 HG2 -0.01 0.08 0.04 -0.04 2.34 2.40 3dn7B1 GLU 102 HG3 -0.02 -0.04 -0.22 -0.04 2.34 2.02 3dn7B1 LEU 103 H 0.02 0.85 0.39 -0.55 8.37 9.08 3dn7B1 LEU 103 HA -0.00 0.15 1.12 -0.75 4.35 4.86 3dn7B1 LEU 103 HB2 0.12 -0.00 -0.04 -0.04 1.64 1.67 3dn7B1 LEU 103 HB3 0.19 0.06 -0.05 -0.04 1.64 1.79 3dn7B1 LEU 103 HG -0.03 -0.06 -0.35 -0.04 1.64 1.16 3dn7B1 LEU 103 HD13 -0.20 -0.00 -0.20 -0.04 0.93 0.49 3dn7B1 LEU 103 HD23 -0.05 0.02 -0.24 -0.04 0.89 0.57 3dn7B1 LEU 104 H 0.13 0.59 0.36 -0.55 8.37 8.91 3dn7B1 LEU 104 HA 0.18 0.40 0.87 -0.75 4.35 5.05 3dn7B1 LEU 104 HB2 0.15 -0.08 0.10 -0.04 1.64 1.77 3dn7B1 LEU 104 HB3 0.31 0.05 -0.06 -0.04 1.64 1.91 3dn7B1 LEU 104 HG 0.08 -0.11 -0.29 -0.04 1.64 1.28 3dn7B1 LEU 104 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 3dn7B1 LEU 104 HD23 -0.02 0.06 -0.17 -0.04 0.89 0.72 3dn7B1 SER 105 H 0.25 0.59 0.30 -0.55 8.46 9.07 3dn7B1 SER 105 HA 0.12 0.33 1.15 -0.75 4.49 5.33 3dn7B1 SER 105 HB2 -0.15 -0.02 -0.02 -0.04 3.95 3.72 3dn7B1 SER 105 HB3 0.21 -0.04 -0.13 -0.04 3.93 3.93 3dn7B1 ILE 106 H 0.02 0.58 0.38 -0.55 8.25 8.67 3dn7B1 ILE 106 HA -0.12 0.26 0.84 -0.75 4.18 4.41 3dn7B1 ILE 106 HB -1.08 0.05 -0.16 -0.04 1.89 0.66 3dn7B1 ILE 106 HG12 -0.22 0.05 -0.02 -0.04 1.49 1.26 3dn7B1 ILE 106 HG13 -0.31 0.18 0.11 -0.04 1.21 1.14 3dn7B1 ILE 106 HG23 0.13 -0.00 -0.10 -0.04 0.93 0.92 3dn7B1 ILE 106 HD13 -0.68 -0.00 -0.22 -0.04 0.88 -0.05 3dn7B1 THR 107 H -0.03 0.19 0.21 -0.55 8.28 8.10 3dn7B1 THR 107 HA 0.14 0.41 0.99 -0.75 4.39 5.17 3dn7B1 THR 107 HB 0.05 0.01 0.22 -0.04 4.32 4.56 3dn7B1 THR 107 HG23 0.04 0.04 0.03 -0.04 1.22 1.29 3dn7B1 TYR 108 H 0.16 0.51 0.30 -0.55 8.29 8.71 3dn7B1 TYR 108 HA -0.31 0.06 0.42 -0.75 4.56 3.98 3dn7B1 TYR 108 HB2 -1.04 0.06 0.11 -0.04 3.06 2.15 3dn7B1 TYR 108 HB3 -0.30 -0.03 0.19 -0.04 2.98 2.80 3dn7B1 TYR 108 HD2 -0.68 -0.07 -0.12 -0.04 7.15 6.24 3dn7B1 TYR 108 HE2 -0.14 -0.02 -0.03 -0.04 6.85 6.61 3dn7B1 THR 109 H -0.00 0.12 -0.06 -0.55 8.28 7.79 3dn7B1 THR 109 HA -0.22 0.12 0.33 -0.75 4.39 3.86 3dn7B1 THR 109 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 3dn7B1 THR 109 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.11 3dn7B1 GLU 110 H -0.10 0.01 -0.26 -0.55 8.60 7.70 3dn7B1 GLU 110 HA -0.26 0.08 0.48 -0.75 4.29 3.84 3dn7B1 GLU 110 HB2 -0.11 -0.07 0.18 -0.04 2.09 2.05 3dn7B1 GLU 110 HB3 -0.20 0.08 0.04 -0.04 1.99 1.87 3dn7B1 GLU 110 HG2 0.20 0.05 0.05 -0.04 2.34 2.61 3dn7B1 GLU 110 HG3 0.02 -0.10 0.05 -0.04 2.34 2.27 3dn7B1 GLN 111 H -0.23 0.70 -0.11 -0.55 8.47 8.28 3dn7B1 GLN 111 HA -0.44 0.02 0.40 -0.75 4.36 3.58 3dn7B1 GLN 111 HB2 -0.10 0.03 -0.03 -0.04 2.15 2.01 3dn7B1 GLN 111 HB3 -0.16 0.07 0.04 -0.04 2.02 1.93 3dn7B1 GLN 111 HG2 -0.49 0.00 -0.19 -0.04 2.40 1.68 3dn7B1 GLN 111 HG3 -0.63 -0.03 -0.02 -0.04 2.39 1.67 3dn7B1 GLN 111 HE21 -0.85 -0.02 -0.11 -0.04 6.97 5.95 3dn7B1 GLN 111 HE22 -1.27 -0.00 -0.10 -0.04 7.69 6.28 3dn7B1 GLU 112 H -0.41 0.61 -0.12 -0.55 8.60 8.13 3dn7B1 GLU 112 HA -0.00 0.00 0.50 -0.75 4.29 4.03 3dn7B1 GLU 112 HB2 -0.33 0.10 0.15 -0.04 2.09 1.97 3dn7B1 GLU 112 HB3 -0.18 -0.03 -0.00 -0.04 1.99 1.74 3dn7B1 GLU 112 HG2 -0.97 0.11 0.07 -0.04 2.34 1.51 3dn7B1 GLU 112 HG3 -0.87 -0.02 -0.02 -0.04 2.34 1.38 3dn7B1 ASN 113 H -0.26 0.56 -0.09 -0.55 8.53 8.20 3dn7B1 ASN 113 HA -0.11 0.01 0.52 -0.75 4.76 4.43 3dn7B1 ASN 113 HB2 -0.15 0.03 0.14 -0.04 2.88 2.85 3dn7B1 ASN 113 HB3 -0.46 0.14 0.13 -0.04 2.79 2.57 3dn7B1 ASN 113 HD21 0.19 -0.02 -0.03 -0.04 7.03 7.12 3dn7B1 ASN 113 HD22 0.13 0.01 -0.02 -0.04 7.74 7.82 3dn7B1 LEU 114 H -0.51 0.59 -0.16 -0.55 8.37 7.75 3dn7B1 LEU 114 HA -0.26 -0.02 0.44 -0.75 4.35 3.76 3dn7B1 LEU 114 HB2 -0.70 0.13 0.12 -0.04 1.64 1.15 3dn7B1 LEU 114 HB3 -0.47 0.11 0.13 -0.04 1.64 1.36 3dn7B1 LEU 114 HG -0.09 -0.04 -0.10 -0.04 1.64 1.38 3dn7B1 LEU 114 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.95 3dn7B1 LEU 114 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 3dn7B1 PHE 115 H -0.24 0.58 -0.13 -0.55 8.34 8.00 3dn7B1 PHE 115 HA -0.00 -0.01 0.30 -0.75 4.62 4.16 3dn7B1 PHE 115 HB2 -0.11 0.18 0.12 -0.04 3.15 3.30 3dn7B1 PHE 115 HB3 -0.04 -0.04 -0.07 -0.04 3.06 2.87 3dn7B1 PHE 115 HD2 -0.06 -0.02 -0.10 -0.04 7.28 7.06 3dn7B1 PHE 115 HE2 0.03 0.00 -0.23 -0.04 7.38 7.14 3dn7B1 PHE 115 HZ -0.43 -0.04 -0.08 -0.04 7.32 6.73 3dn7B1 GLU 116 H 0.03 0.32 -0.42 -0.55 8.60 7.99 3dn7B1 GLU 116 HA 0.05 0.01 0.44 -0.75 4.29 4.03 3dn7B1 GLU 116 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 3dn7B1 GLU 116 HB3 -0.01 0.13 0.18 -0.04 1.99 2.25 3dn7B1 GLU 116 HG2 0.02 0.02 -0.26 -0.04 2.34 2.08 3dn7B1 GLU 116 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 3dn7B1 ARG 117 H -0.00 0.54 -0.04 -0.55 8.46 8.40 3dn7B1 ARG 117 HA 0.04 -0.00 0.36 -0.75 4.34 3.99 3dn7B1 ARG 117 HB2 0.04 0.03 0.15 -0.04 1.90 2.08 3dn7B1 ARG 117 HB3 0.08 -0.10 -0.01 -0.04 1.80 1.73 3dn7B1 ARG 117 HG2 0.04 -0.02 0.03 -0.04 1.67 1.68 3dn7B1 ARG 117 HG3 0.08 -0.01 -0.07 -0.04 1.67 1.63 3dn7B1 ARG 117 HD2 0.09 -0.04 0.00 -0.04 3.22 3.23 3dn7B1 ARG 117 HD3 0.07 -0.02 -0.00 -0.04 3.22 3.23 3dn7B1 ILE 118 H 0.05 0.83 -0.16 -0.55 8.25 8.42 3dn7B1 ILE 118 HA 0.06 0.16 0.95 -0.75 4.18 4.60 3dn7B1 ILE 118 HB 0.06 0.04 0.16 -0.04 1.89 2.11 3dn7B1 ILE 118 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.41 3dn7B1 ILE 118 HG13 0.07 -0.02 -0.33 -0.04 1.21 0.89 3dn7B1 ILE 118 HG23 0.05 -0.07 0.01 -0.04 0.93 0.88 3dn7B1 ILE 118 HD13 0.07 -0.02 -0.00 -0.04 0.88 0.88 3dn7B1 PRO 119 HA 0.14 0.24 0.47 -0.51 4.44 4.79 3dn7B1 PRO 119 HB2 0.06 -0.06 0.02 -0.04 2.28 2.27 3dn7B1 PRO 119 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 3dn7B1 PRO 119 HG2 0.05 -0.03 0.07 -0.04 2.03 2.07 3dn7B1 PRO 119 HG3 0.06 0.29 0.05 -0.04 2.03 2.39 3dn7B1 PRO 119 HD2 0.06 -0.04 0.15 -0.04 3.68 3.81 3dn7B1 PRO 119 HD3 0.06 0.39 -0.33 -0.04 3.65 3.74 3dn7B1 ALA 120 H 0.09 0.14 -0.21 -0.55 8.40 7.87 3dn7B1 ALA 120 HA 0.09 0.06 0.53 -0.75 4.34 4.27 3dn7B1 ALA 120 HB3 0.10 0.01 0.07 -0.04 1.41 1.55 3dn7B1 LEU 121 H 0.15 0.55 -0.36 -0.55 8.37 8.16 3dn7B1 LEU 121 HA 0.18 -0.00 0.39 -0.75 4.35 4.16 3dn7B1 LEU 121 HB2 0.22 0.25 0.04 -0.04 1.64 2.10 3dn7B1 LEU 121 HB3 0.34 -0.08 0.00 -0.04 1.64 1.86 3dn7B1 LEU 121 HG 0.06 -0.03 -0.01 -0.04 1.64 1.63 3dn7B1 LEU 121 HD13 0.05 0.03 -0.08 -0.04 0.93 0.88 3dn7B1 LEU 121 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 3dn7B1 GLU 122 H 0.24 0.56 -0.28 -0.55 8.60 8.58 3dn7B1 GLU 122 HA 0.16 0.00 0.42 -0.75 4.29 4.12 3dn7B1 GLU 122 HB2 0.06 0.10 0.14 -0.04 2.09 2.35 3dn7B1 GLU 122 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.90 3dn7B1 GLU 122 HG2 0.14 0.04 0.13 -0.04 2.34 2.62 3dn7B1 GLU 122 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 3dn7B1 ARG 123 H 0.11 0.34 -0.13 -0.55 8.46 8.22 3dn7B1 ARG 123 HA 0.03 0.03 0.49 -0.75 4.34 4.13 3dn7B1 ARG 123 HB2 0.05 -0.03 0.12 -0.04 1.90 2.01 3dn7B1 ARG 123 HB3 0.09 0.17 0.16 -0.04 1.80 2.17 3dn7B1 ARG 123 HG2 0.07 0.04 -0.29 -0.04 1.67 1.44 3dn7B1 ARG 123 HG3 0.03 -0.06 0.04 -0.04 1.67 1.64 3dn7B1 ARG 123 HD2 0.05 -0.06 0.05 -0.04 3.22 3.22 3dn7B1 ARG 123 HD3 0.08 -0.02 0.07 -0.04 3.22 3.31 3dn7B1 TYR 124 H 0.17 0.23 -0.18 -0.55 8.29 7.96 3dn7B1 TYR 124 HA -0.18 0.08 0.43 -0.75 4.56 4.13 3dn7B1 TYR 124 HB2 -0.09 0.03 0.06 -0.04 3.06 3.02 3dn7B1 TYR 124 HB3 -0.20 0.08 0.15 -0.04 2.98 2.96 3dn7B1 TYR 124 HD2 -0.77 0.04 -0.04 -0.04 7.15 6.33 3dn7B1 TYR 124 HE2 -0.56 0.04 -0.18 -0.04 6.85 6.11 3dn7B1 PHE 125 H 0.17 0.68 -0.03 -0.55 8.34 8.60 3dn7B1 PHE 125 HA -0.72 0.00 0.57 -0.75 4.62 3.71 3dn7B1 PHE 125 HB2 0.20 0.12 0.08 -0.04 3.15 3.51 3dn7B1 PHE 125 HB3 -0.22 -0.05 0.01 -0.04 3.06 2.76 3dn7B1 PHE 125 HD2 -0.52 0.05 -0.03 -0.04 7.28 6.74 3dn7B1 PHE 125 HE2 -1.15 -0.01 -0.10 -0.04 7.38 6.07 3dn7B1 PHE 125 HZ -0.58 -0.00 -0.12 -0.04 7.32 6.58 3dn7B1 ARG 126 H 0.01 0.65 -0.15 -0.55 8.46 8.41 3dn7B1 ARG 126 HA 0.04 -0.02 0.48 -0.75 4.34 4.08 3dn7B1 ARG 126 HB2 0.00 0.08 0.13 -0.04 1.90 2.07 3dn7B1 ARG 126 HB3 -0.03 0.11 0.19 -0.04 1.80 2.04 3dn7B1 ARG 126 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 3dn7B1 ARG 126 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.62 3dn7B1 ARG 126 HD2 -0.03 0.01 -0.54 -0.04 3.22 2.62 3dn7B1 ARG 126 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.08 3dn7B1 LEU 127 H -0.22 0.62 -0.16 -0.55 8.37 8.06 3dn7B1 LEU 127 HA -0.16 -0.01 0.47 -0.75 4.35 3.90 3dn7B1 LEU 127 HB2 -0.56 0.16 0.21 -0.04 1.64 1.42 3dn7B1 LEU 127 HB3 -0.57 -0.05 0.04 -0.04 1.64 1.01 3dn7B1 LEU 127 HG -0.11 -0.02 0.07 -0.04 1.64 1.53 3dn7B1 LEU 127 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 3dn7B1 LEU 127 HD23 -0.07 -0.02 0.03 -0.04 0.89 0.79 3dn7B1 VAL 128 H -0.66 0.59 0.01 -0.55 8.24 7.63 3dn7B1 VAL 128 HA -0.38 0.04 0.45 -0.75 4.13 3.49 3dn7B1 VAL 128 HB -0.92 0.02 0.17 -0.04 2.12 1.34 3dn7B1 VAL 128 HG13 -0.34 -0.03 -0.11 -0.04 0.97 0.46 3dn7B1 VAL 128 HG23 -1.10 0.06 0.01 -0.04 0.95 -0.12 3dn7B1 TYR 129 H -0.29 0.74 -0.08 -0.55 8.29 8.10 3dn7B1 TYR 129 HA -0.01 -0.02 0.45 -0.75 4.56 4.23 3dn7B1 TYR 129 HB2 -0.05 0.14 0.13 -0.04 3.06 3.24 3dn7B1 TYR 129 HB3 -0.07 -0.07 0.05 -0.04 2.98 2.86 3dn7B1 TYR 129 HD2 -0.10 0.00 -0.08 -0.04 7.15 6.93 3dn7B1 TYR 129 HE2 -0.28 -0.02 -0.09 -0.04 6.85 6.42 3dn7B1 GLN 130 H 0.04 0.67 -0.11 -0.55 8.47 8.52 3dn7B1 GLN 130 HA 0.18 -0.01 0.49 -0.75 4.36 4.26 3dn7B1 GLN 130 HB2 0.04 0.05 0.15 -0.04 2.15 2.36 3dn7B1 GLN 130 HB3 -0.00 0.12 0.23 -0.04 2.02 2.33 3dn7B1 GLN 130 HG2 0.06 -0.03 -0.19 -0.04 2.40 2.20 3dn7B1 GLN 130 HG3 0.08 -0.05 0.03 -0.04 2.39 2.41 3dn7B1 GLN 130 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 3dn7B1 GLN 130 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 3dn7B1 LYS 131 H 0.03 0.62 -0.09 -0.55 8.42 8.43 3dn7B1 LYS 131 HA 0.14 -0.00 0.49 -0.75 4.32 4.20 3dn7B1 LYS 131 HB2 0.03 0.13 0.20 -0.04 1.87 2.20 3dn7B1 LYS 131 HB3 0.25 -0.07 0.06 -0.04 1.79 2.00 3dn7B1 LYS 131 HG2 0.04 -0.07 0.06 -0.04 1.46 1.44 3dn7B1 LYS 131 HG3 -0.06 0.13 0.14 -0.04 1.46 1.63 3dn7B1 LYS 131 HD2 -0.32 0.03 -0.06 -0.04 1.69 1.30 3dn7B1 LYS 131 HD3 -0.13 -0.04 0.01 -0.04 1.68 1.48 3dn7B1 LYS 131 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 3dn7B1 LYS 131 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 3dn7B1 SER 132 H 0.26 0.63 -0.05 -0.55 8.46 8.76 3dn7B1 SER 132 HA 0.35 0.01 0.52 -0.75 4.49 4.62 3dn7B1 SER 132 HB2 0.29 0.03 0.18 -0.04 3.95 4.41 3dn7B1 SER 132 HB3 0.28 -0.06 0.07 -0.04 3.93 4.18 3dn7B1 PHE 133 H 0.32 0.74 -0.06 -0.55 8.34 8.78 3dn7B1 PHE 133 HA 0.06 -0.02 0.56 -0.75 4.62 4.46 3dn7B1 PHE 133 HB2 0.04 -0.00 0.14 -0.04 3.15 3.29 3dn7B1 PHE 133 HB3 0.05 0.14 0.20 -0.04 3.06 3.41 3dn7B1 PHE 133 HD2 0.03 0.00 0.04 -0.04 7.28 7.31 3dn7B1 PHE 133 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.34 3dn7B1 PHE 133 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 3dn7B1 ALA 134 H 0.09 0.66 -0.05 -0.55 8.40 8.54 3dn7B1 ALA 134 HA -0.23 -0.02 0.47 -0.75 4.34 3.79 3dn7B1 ALA 134 HB3 0.03 0.03 0.16 -0.04 1.41 1.59 3dn7B1 ALA 135 H 0.08 0.58 -0.16 -0.55 8.40 8.35 3dn7B1 ALA 135 HA 0.02 -0.02 0.42 -0.75 4.34 4.00 3dn7B1 ALA 135 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 3dn7B1 ALA 136 H 0.04 0.59 -0.04 -0.55 8.40 8.45 3dn7B1 ALA 136 HA 0.04 0.01 0.59 -0.75 4.34 4.22 3dn7B1 ALA 136 HB3 0.14 0.01 0.13 -0.04 1.41 1.65 3dn7B1 GLN 137 H -0.22 0.69 -0.05 -0.55 8.47 8.34 3dn7B1 GLN 137 HA -0.10 -0.01 0.53 -0.75 4.36 4.02 3dn7B1 GLN 137 HB2 -0.30 0.23 0.26 -0.04 2.15 2.30 3dn7B1 GLN 137 HB3 -0.19 -0.05 0.03 -0.04 2.02 1.77 3dn7B1 GLN 137 HG2 -0.29 -0.06 0.07 -0.04 2.40 2.08 3dn7B1 GLN 137 HG3 -1.14 0.10 0.04 -0.04 2.39 1.35 3dn7B1 GLN 137 HE21 -0.08 -0.01 -0.00 -0.04 6.97 6.84 3dn7B1 GLN 137 HE22 -0.07 -0.02 0.00 -0.04 7.69 7.56 3dn7B1 LEU 138 H -0.06 0.53 -0.06 -0.55 8.37 8.24 3dn7B1 LEU 138 HA -0.08 -0.01 0.45 -0.75 4.35 3.95 3dn7B1 LEU 138 HB2 0.04 0.16 0.24 -0.04 1.64 2.05 3dn7B1 LEU 138 HB3 0.19 -0.03 0.01 -0.04 1.64 1.77 3dn7B1 LEU 138 HG 0.01 0.06 0.07 -0.04 1.64 1.74 3dn7B1 LEU 138 HD13 0.12 -0.01 0.02 -0.04 0.93 1.02 3dn7B1 LEU 138 HD23 0.00 -0.02 0.04 -0.04 0.89 0.88 3dn7B1 ARG 139 H 0.05 0.57 -0.10 -0.55 8.46 8.42 3dn7B1 ARG 139 HA 0.23 0.00 0.42 -0.75 4.34 4.24 3dn7B1 ARG 139 HB2 0.07 0.10 0.27 -0.04 1.90 2.29 3dn7B1 ARG 139 HB3 0.10 -0.01 0.12 -0.04 1.80 1.96 3dn7B1 ARG 139 HG2 0.10 -0.07 0.08 -0.04 1.67 1.74 3dn7B1 ARG 139 HG3 0.05 0.16 0.09 -0.04 1.67 1.93 3dn7B1 ARG 139 HD2 0.07 0.07 0.12 -0.04 3.22 3.43 3dn7B1 ARG 139 HD3 0.03 -0.10 0.08 -0.04 3.22 3.18 3dn7B1 SER 140 H 0.03 0.51 -0.27 -0.55 8.46 8.19 3dn7B1 SER 140 HA 0.13 0.00 0.39 -0.75 4.49 4.26 3dn7B1 SER 140 HB2 0.07 0.00 0.16 -0.04 3.95 4.14 3dn7B1 SER 140 HB3 -0.00 0.00 0.20 -0.04 3.93 4.09 3dn7B1 LYS 141 H -0.12 0.43 -0.13 -0.55 8.42 8.04 3dn7B1 LYS 141 HA -0.16 0.01 0.41 -0.75 4.32 3.83 3dn7B1 LYS 141 HB2 -0.30 -0.02 0.14 -0.04 1.87 1.65 3dn7B1 LYS 141 HB3 -0.73 0.18 0.18 -0.04 1.79 1.39 3dn7B1 LYS 141 HG2 -0.76 0.02 -0.18 -0.04 1.46 0.49 3dn7B1 LYS 141 HG3 -0.29 -0.03 0.06 -0.04 1.46 1.17 3dn7B1 LYS 141 HD2 -0.25 -0.02 0.02 -0.04 1.69 1.40 3dn7B1 LYS 141 HD3 -0.53 0.01 0.01 -0.04 1.68 1.13 3dn7B1 LYS 141 HE2 -0.22 0.00 -0.02 -0.04 2.99 2.72 3dn7B1 LYS 141 HE3 -0.16 -0.00 0.00 -0.04 2.99 2.79 3dn7B1 PHE 142 H -0.08 0.35 -0.23 -0.55 8.34 7.83 3dn7B1 PHE 142 HA 0.04 0.10 0.67 -0.75 4.62 4.68 3dn7B1 PHE 142 HB2 0.03 0.05 0.15 -0.04 3.15 3.34 3dn7B1 PHE 142 HB3 0.03 -0.04 0.08 -0.04 3.06 3.09 3dn7B1 PHE 142 HD2 0.02 0.04 -0.04 -0.04 7.28 7.25 3dn7B1 PHE 142 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.29 3dn7B1 PHE 142 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 3dn7B1 GLN 143 H 0.15 0.71 0.07 -0.55 8.47 8.85 3dn7B1 GLN 143 HA 0.09 0.01 0.56 -0.75 4.36 4.26 3dn7B1 GLN 143 HB2 0.12 -0.05 0.15 -0.04 2.15 2.32 3dn7B1 GLN 143 HB3 0.06 -0.07 0.04 -0.04 2.02 2.00 3dn7B1 GLN 143 HG2 0.10 -0.04 0.05 -0.04 2.40 2.46 3dn7B1 GLN 143 HG3 0.12 0.05 0.07 -0.04 2.39 2.59 3dn7B1 GLN 143 HE21 0.09 0.11 0.13 -0.04 6.97 7.26 3dn7B1 GLN 143 HE22 0.10 0.01 0.07 -0.04 7.69 7.83 3dn7B1 HIS 144 H 0.19 0.63 -0.24 -0.55 8.41 8.44 3dn7B1 HIS 144 HA 0.02 0.07 0.55 -0.75 4.63 4.51 3dn7B1 HIS 144 HB2 -0.03 0.13 0.14 -0.04 3.26 3.46 3dn7B1 HIS 144 HB3 -0.01 -0.06 0.07 -0.04 3.20 3.16 3dn7B1 HIS 144 HD2 0.00 -0.02 0.02 -0.04 6.97 6.92 3dn7B1 HIS 144 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65