============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 1 0.900 2.939 87.190 7.262 -99.200 -91.000 HIS 7 0.900 9.197 74.869 7.322 -99.200 -91.000 PHE 11 1.000 9.739 71.086 10.899 -99.200 -91.000 PHE 13 1.000 -1.857 72.985 19.160 -99.200 -91.000 PHE 25 1.000 6.613 89.186 17.685 -99.200 -91.000 PHE 26 1.000 8.422 85.810 11.262 -99.200 -91.000 TYR 48 0.840 16.190 88.651 4.549 -99.200 -91.000 PHE 49 1.000 9.265 80.275 5.695 -99.200 -91.000 PHE 58 1.000 27.494 87.266 -3.115 -99.200 -91.000 PHE 59 1.000 34.083 83.662 0.798 -99.200 -91.000 PHE 71 1.000 22.912 78.456 -4.488 -99.200 -91.000 TRP 76 1.040 16.392 75.658 5.818 -99.200 -91.000 TRP6 76 1.020 15.227 74.144 7.245 -99.200 -91.000 TRP 77 1.040 13.413 79.580 8.749 -99.200 -91.000 TRP6 77 1.020 12.417 81.597 9.519 -99.200 -91.000 TYR 81 0.840 20.908 81.917 10.396 -99.200 -91.000 PHE 83 1.000 19.167 86.953 13.271 -99.200 -91.000 PHE 91 1.000 29.272 84.001 5.060 -99.200 -91.000 TYR 92 0.840 28.582 91.477 -0.774 -99.200 -91.000 TYR 106 0.840 19.723 88.501 18.354 -99.200 -91.000 PHE 113 1.000 13.437 81.777 19.199 -99.200 -91.000 TYR 122 0.840 9.875 76.574 12.469 -99.200 -91.000 PHE 123 1.000 13.220 79.996 14.074 -99.200 -91.000 TYR 127 0.840 18.585 78.617 14.028 -99.200 -91.000 PHE 131 1.000 26.505 71.637 13.817 -99.200 -91.000 PHE 140 1.000 27.891 65.115 0.788 -99.200 -91.000 HIS 142 0.900 38.944 67.771 0.536 -99.200 -91.000 TYR 143 0.840 32.149 63.063 -3.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dn7A1 HIS 2 HA -0.02 -0.05 0.20 -0.75 4.63 4.01 3dn7A1 HIS 2 HB2 -0.13 -0.01 0.11 -0.04 3.26 3.20 3dn7A1 HIS 2 HB3 -0.08 -0.11 0.01 -0.04 3.20 2.97 3dn7A1 HIS 2 HD2 0.07 0.01 0.13 -0.04 6.97 7.13 3dn7A1 HIS 2 HE1 0.06 -0.03 0.01 -0.04 7.75 7.74 3dn7A1 THR 3 H 0.04 0.16 0.08 -0.55 8.28 8.02 3dn7A1 THR 3 HA -0.01 0.07 0.22 -0.75 4.39 3.92 3dn7A1 THR 3 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 3dn7A1 THR 3 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 3dn7A1 ALA 4 H 0.05 0.10 -0.13 -0.55 8.40 7.88 3dn7A1 ALA 4 HA 0.08 0.09 0.39 -0.75 4.34 4.14 3dn7A1 ALA 4 HB3 0.13 0.02 0.04 -0.04 1.41 1.56 3dn7A1 LEU 5 H -0.07 0.17 -0.27 -0.55 8.37 7.66 3dn7A1 LEU 5 HA -0.78 0.06 0.38 -0.75 4.35 3.26 3dn7A1 LEU 5 HB2 -0.69 -0.05 -0.00 -0.04 1.64 0.86 3dn7A1 LEU 5 HB3 -0.29 0.18 0.08 -0.04 1.64 1.56 3dn7A1 LEU 5 HG -0.47 0.00 -0.32 -0.04 1.64 0.82 3dn7A1 LEU 5 HD13 -0.97 -0.02 -0.06 -0.04 0.93 -0.15 3dn7A1 LEU 5 HD23 -1.01 0.01 -0.11 -0.04 0.89 -0.26 3dn7A1 ILE 6 H -0.11 0.56 -0.08 -0.55 8.25 8.07 3dn7A1 ILE 6 HA -0.17 0.01 0.36 -0.75 4.18 3.63 3dn7A1 ILE 6 HB -0.06 0.05 0.02 -0.04 1.89 1.86 3dn7A1 ILE 6 HG12 -0.07 0.23 -0.07 -0.04 1.49 1.55 3dn7A1 ILE 6 HG13 -0.07 -0.03 -0.10 -0.04 1.21 0.97 3dn7A1 ILE 6 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.65 3dn7A1 ILE 6 HD13 -0.11 -0.01 -0.05 -0.04 0.88 0.67 3dn7A1 ASN 7 H -0.02 0.57 -0.18 -0.55 8.53 8.36 3dn7A1 ASN 7 HA -0.01 0.01 0.34 -0.75 4.76 4.34 3dn7A1 ASN 7 HB2 0.06 0.11 0.14 -0.04 2.88 3.15 3dn7A1 ASN 7 HB3 0.05 -0.01 -0.04 -0.04 2.79 2.75 3dn7A1 ASN 7 HD21 0.02 -0.05 -0.05 -0.04 7.03 6.91 3dn7A1 ASN 7 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.69 3dn7A1 HIS 8 H 0.12 0.39 -0.26 -0.55 8.41 8.11 3dn7A1 HIS 8 HA 0.17 0.05 0.40 -0.75 4.63 4.50 3dn7A1 HIS 8 HB2 0.30 0.04 0.14 -0.04 3.26 3.71 3dn7A1 HIS 8 HB3 0.08 0.03 0.10 -0.04 3.20 3.37 3dn7A1 HIS 8 HD2 0.35 -0.04 0.06 -0.04 6.97 7.30 3dn7A1 HIS 8 HE1 0.44 -0.07 0.00 -0.04 7.75 8.07 3dn7A1 ILE 9 H -0.13 0.57 -0.11 -0.55 8.25 8.02 3dn7A1 ILE 9 HA -0.51 0.01 0.44 -0.75 4.18 3.36 3dn7A1 ILE 9 HB -0.30 0.09 0.12 -0.04 1.89 1.76 3dn7A1 ILE 9 HG12 -1.85 -0.07 -0.02 -0.04 1.49 -0.50 3dn7A1 ILE 9 HG13 -0.65 0.11 0.03 -0.04 1.21 0.65 3dn7A1 ILE 9 HG23 -0.35 -0.03 -0.19 -0.04 0.93 0.32 3dn7A1 ILE 9 HD13 -0.37 -0.03 -0.14 -0.04 0.88 0.30 3dn7A1 ARG 10 H -0.09 0.60 -0.19 -0.55 8.46 8.23 3dn7A1 ARG 10 HA -0.06 0.20 0.45 -0.75 4.34 4.18 3dn7A1 ARG 10 HB2 -0.06 0.08 0.11 -0.04 1.90 2.00 3dn7A1 ARG 10 HB3 -0.05 -0.05 0.07 -0.04 1.80 1.73 3dn7A1 ARG 10 HG2 -0.13 -0.06 0.06 -0.04 1.67 1.50 3dn7A1 ARG 10 HG3 -0.12 0.03 0.02 -0.04 1.67 1.56 3dn7A1 ARG 10 HD2 -0.07 -0.01 -0.08 -0.04 3.22 3.02 3dn7A1 ARG 10 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.10 3dn7A1 LYS 11 H -0.10 0.38 -0.54 -0.55 8.42 7.61 3dn7A1 LYS 11 HA -0.19 0.03 0.64 -0.75 4.32 4.05 3dn7A1 LYS 11 HB2 -0.67 0.20 0.12 -0.04 1.87 1.47 3dn7A1 LYS 11 HB3 -0.63 -0.09 0.10 -0.04 1.79 1.13 3dn7A1 LYS 11 HG2 -0.11 -0.07 0.05 -0.04 1.46 1.29 3dn7A1 LYS 11 HG3 -0.07 0.19 0.13 -0.04 1.46 1.67 3dn7A1 LYS 11 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 3dn7A1 LYS 11 HD3 -0.14 -0.04 0.04 -0.04 1.68 1.49 3dn7A1 LYS 11 HE2 0.12 -0.01 -0.03 -0.04 2.99 3.03 3dn7A1 LYS 11 HE3 0.10 -0.03 0.00 -0.04 2.99 3.03 3dn7A1 PHE 12 H 0.09 0.48 -0.19 -0.55 8.34 8.16 3dn7A1 PHE 12 HA 0.04 0.18 0.94 -0.75 4.62 5.03 3dn7A1 PHE 12 HB2 0.20 0.02 0.08 -0.04 3.15 3.41 3dn7A1 PHE 12 HB3 0.08 -0.07 0.03 -0.04 3.06 3.05 3dn7A1 PHE 12 HD2 0.07 0.06 0.04 -0.04 7.28 7.41 3dn7A1 PHE 12 HE2 -0.32 -0.01 -0.02 -0.04 7.38 6.99 3dn7A1 PHE 12 HZ 0.24 -0.02 -0.02 -0.04 7.32 7.48 3dn7A1 ILE 13 H 0.11 0.39 0.17 -0.55 8.25 8.37 3dn7A1 ILE 13 HA 0.13 0.16 0.85 -0.75 4.18 4.57 3dn7A1 ILE 13 HB 0.09 -0.01 0.09 -0.04 1.89 2.01 3dn7A1 ILE 13 HG12 0.01 0.10 -0.12 -0.04 1.49 1.43 3dn7A1 ILE 13 HG13 -0.03 -0.03 -0.57 -0.04 1.21 0.54 3dn7A1 ILE 13 HG23 0.16 0.01 -0.18 -0.04 0.93 0.88 3dn7A1 ILE 13 HD13 -0.01 -0.02 -0.25 -0.04 0.88 0.56 3dn7A1 PHE 14 H 0.21 0.11 0.13 -0.55 8.34 8.23 3dn7A1 PHE 14 HA -0.00 0.19 0.82 -0.75 4.62 4.87 3dn7A1 PHE 14 HB2 0.01 0.07 0.07 -0.04 3.15 3.25 3dn7A1 PHE 14 HB3 0.01 -0.02 0.12 -0.04 3.06 3.13 3dn7A1 PHE 14 HD2 0.00 0.04 -0.07 -0.04 7.28 7.21 3dn7A1 PHE 14 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 3dn7A1 PHE 14 HZ 0.00 -0.04 -0.07 -0.04 7.32 7.17 3dn7A1 LEU 15 H -0.81 0.28 0.05 -0.55 8.37 7.35 3dn7A1 LEU 15 HA -0.39 0.05 0.64 -0.75 4.35 3.89 3dn7A1 LEU 15 HB2 -0.20 0.08 -0.39 -0.04 1.64 1.08 3dn7A1 LEU 15 HB3 -0.25 0.02 -0.01 -0.04 1.64 1.36 3dn7A1 LEU 15 HG -0.16 -0.03 -0.19 -0.04 1.64 1.22 3dn7A1 LEU 15 HD13 -0.10 0.01 -0.11 -0.04 0.93 0.69 3dn7A1 LEU 15 HD23 -0.14 0.01 -0.12 -0.04 0.89 0.59 3dn7A1 THR 16 H -0.33 0.13 0.08 -0.55 8.28 7.61 3dn7A1 THR 16 HA -0.22 0.18 0.59 -0.75 4.39 4.18 3dn7A1 THR 16 HB -0.00 -0.05 0.16 -0.04 4.32 4.39 3dn7A1 THR 16 HG23 0.14 0.06 0.07 -0.04 1.22 1.45 3dn7A1 ASP 17 H -0.05 0.22 0.19 -0.55 8.40 8.21 3dn7A1 ASP 17 HA -0.06 0.17 0.45 -0.75 4.63 4.44 3dn7A1 ASP 17 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 3dn7A1 ASP 17 HB3 -0.02 0.07 0.03 -0.04 2.70 2.74 3dn7A1 GLU 18 H -0.02 0.06 -0.14 -0.55 8.60 7.95 3dn7A1 GLU 18 HA -0.01 0.00 0.44 -0.75 4.29 3.97 3dn7A1 GLU 18 HB2 0.01 0.00 -0.04 -0.04 2.09 2.01 3dn7A1 GLU 18 HB3 0.01 0.00 0.08 -0.04 1.99 2.03 3dn7A1 GLU 18 HG2 0.00 -0.18 0.07 -0.04 2.34 2.19 3dn7A1 GLU 18 HG3 0.02 0.11 0.04 -0.04 2.34 2.46 3dn7A1 ASP 19 H -0.03 0.05 -0.19 -0.55 8.40 7.69 3dn7A1 ASP 19 HA 0.01 0.10 0.41 -0.75 4.63 4.39 3dn7A1 ASP 19 HB2 -0.07 -0.04 0.09 -0.04 2.71 2.65 3dn7A1 ASP 19 HB3 -0.04 0.07 -0.03 -0.04 2.70 2.67 3dn7A1 ALA 20 H -0.07 0.55 -0.31 -0.55 8.40 8.03 3dn7A1 ALA 20 HA -0.06 0.04 0.45 -0.75 4.34 4.02 3dn7A1 ALA 20 HB3 -0.08 0.04 0.02 -0.04 1.41 1.35 3dn7A1 GLY 21 H -0.02 0.43 -0.20 -0.55 8.43 8.09 3dn7A1 GLY 21 HA2 -0.02 0.05 0.46 -0.51 4.01 3.99 3dn7A1 GLY 21 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 3dn7A1 THR 22 H 0.03 0.46 -0.06 -0.55 8.28 8.16 3dn7A1 THR 22 HA 0.07 0.04 0.35 -0.75 4.39 4.10 3dn7A1 THR 22 HB 0.07 0.03 0.14 -0.04 4.32 4.51 3dn7A1 THR 22 HG23 0.18 0.00 -0.10 -0.04 1.22 1.26 3dn7A1 LEU 23 H 0.08 0.68 -0.13 -0.55 8.37 8.44 3dn7A1 LEU 23 HA 0.21 -0.00 0.33 -0.75 4.35 4.13 3dn7A1 LEU 23 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 3dn7A1 LEU 23 HB3 0.04 0.09 0.15 -0.04 1.64 1.88 3dn7A1 LEU 23 HG 0.18 -0.04 -0.07 -0.04 1.64 1.67 3dn7A1 LEU 23 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 3dn7A1 LEU 23 HD23 -0.03 0.00 -0.30 -0.04 0.89 0.53 3dn7A1 SER 24 H 0.10 0.51 -0.26 -0.55 8.46 8.27 3dn7A1 SER 24 HA 0.34 -0.05 0.31 -0.75 4.49 4.33 3dn7A1 SER 24 HB2 -0.04 0.10 0.16 -0.04 3.95 4.13 3dn7A1 SER 24 HB3 -0.29 -0.05 0.05 -0.04 3.93 3.59 3dn7A1 ALA 25 H 0.16 0.37 -0.39 -0.55 8.40 8.00 3dn7A1 ALA 25 HA 0.08 0.04 0.33 -0.75 4.34 4.03 3dn7A1 ALA 25 HB3 -0.03 0.01 0.09 -0.04 1.41 1.45 3dn7A1 PHE 26 H 0.46 0.47 -0.37 -0.55 8.34 8.35 3dn7A1 PHE 26 HA -0.05 0.03 0.62 -0.75 4.62 4.47 3dn7A1 PHE 26 HB2 -0.07 0.23 0.06 -0.04 3.15 3.34 3dn7A1 PHE 26 HB3 -0.33 -0.15 0.02 -0.04 3.06 2.56 3dn7A1 PHE 26 HD2 -0.05 0.06 0.05 -0.04 7.28 7.30 3dn7A1 PHE 26 HE2 -0.04 -0.04 -0.07 -0.04 7.38 7.19 3dn7A1 PHE 26 HZ -0.03 -0.02 -0.12 -0.04 7.32 7.11 3dn7A1 PHE 27 H 0.45 0.55 -0.17 -0.55 8.34 8.62 3dn7A1 PHE 27 HA 0.11 0.30 1.02 -0.75 4.62 5.30 3dn7A1 PHE 27 HB2 0.12 0.11 0.11 -0.04 3.15 3.45 3dn7A1 PHE 27 HB3 -0.05 -0.12 -0.06 -0.04 3.06 2.79 3dn7A1 PHE 27 HD2 0.15 0.09 -0.25 -0.04 7.28 7.23 3dn7A1 PHE 27 HE2 0.33 -0.02 -0.18 -0.04 7.38 7.47 3dn7A1 PHE 27 HZ 0.27 -0.04 -0.14 -0.04 7.32 7.36 3dn7A1 GLN 28 H 0.13 0.47 0.32 -0.55 8.47 8.84 3dn7A1 GLN 28 HA 0.12 0.18 0.94 -0.75 4.36 4.85 3dn7A1 GLN 28 HB2 0.08 -0.08 0.08 -0.04 2.15 2.18 3dn7A1 GLN 28 HB3 0.07 0.06 0.02 -0.04 2.02 2.13 3dn7A1 GLN 28 HG2 0.06 0.08 -0.07 -0.04 2.40 2.44 3dn7A1 GLN 28 HG3 0.05 0.04 -0.10 -0.04 2.39 2.33 3dn7A1 GLN 28 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.89 3dn7A1 GLN 28 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 3dn7A1 LEU 29 H 0.09 0.16 0.17 -0.55 8.37 8.24 3dn7A1 LEU 29 HA 0.01 0.28 0.94 -0.75 4.35 4.82 3dn7A1 LEU 29 HB2 0.06 0.00 0.11 -0.04 1.64 1.77 3dn7A1 LEU 29 HB3 0.07 -0.02 0.14 -0.04 1.64 1.79 3dn7A1 LEU 29 HG 0.04 -0.01 -0.18 -0.04 1.64 1.44 3dn7A1 LEU 29 HD13 0.01 0.07 -0.00 -0.04 0.93 0.97 3dn7A1 LEU 29 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 3dn7A1 LYS 30 H 0.05 0.73 0.34 -0.55 8.42 8.99 3dn7A1 LYS 30 HA 0.06 0.16 0.85 -0.75 4.32 4.64 3dn7A1 LYS 30 HB2 0.13 0.01 -0.05 -0.04 1.87 1.92 3dn7A1 LYS 30 HB3 0.08 -0.03 -0.13 -0.04 1.79 1.67 3dn7A1 LYS 30 HG2 0.10 0.08 -0.13 -0.04 1.46 1.47 3dn7A1 LYS 30 HG3 0.18 -0.04 -0.17 -0.04 1.46 1.40 3dn7A1 LYS 30 HD2 0.16 -0.01 -0.10 -0.04 1.69 1.70 3dn7A1 LYS 30 HD3 0.09 -0.04 -0.17 -0.04 1.68 1.51 3dn7A1 LYS 30 HE2 0.05 0.07 -0.04 -0.04 2.99 3.04 3dn7A1 LYS 30 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 3dn7A1 LYS 31 H 0.03 0.22 0.15 -0.55 8.42 8.27 3dn7A1 LYS 31 HA 0.01 0.29 1.15 -0.75 4.32 5.01 3dn7A1 LYS 31 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 3dn7A1 LYS 31 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 3dn7A1 LYS 31 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 3dn7A1 LYS 31 HG3 0.02 -0.08 -0.18 -0.04 1.46 1.18 3dn7A1 LYS 31 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 3dn7A1 LYS 31 HD3 0.02 0.00 -0.02 -0.04 1.68 1.63 3dn7A1 LYS 31 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.92 3dn7A1 LYS 31 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 3dn7A1 VAL 32 H -0.00 0.60 0.29 -0.55 8.24 8.58 3dn7A1 VAL 32 HA 0.01 0.14 0.93 -0.75 4.13 4.45 3dn7A1 VAL 32 HB -0.00 0.06 0.03 -0.04 2.12 2.16 3dn7A1 VAL 32 HG13 -0.00 0.00 -0.36 -0.04 0.97 0.57 3dn7A1 VAL 32 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.80 3dn7A1 ARG 33 H 0.01 0.14 0.12 -0.55 8.46 8.17 3dn7A1 ARG 33 HA 0.00 0.00 0.66 -0.75 4.34 4.25 3dn7A1 ARG 33 HB2 0.01 0.08 0.01 -0.04 1.90 1.96 3dn7A1 ARG 33 HB3 0.01 0.01 0.10 -0.04 1.80 1.87 3dn7A1 ARG 33 HG2 0.01 -0.01 0.03 -0.04 1.67 1.65 3dn7A1 ARG 33 HG3 0.01 -0.04 0.06 -0.04 1.67 1.65 3dn7A1 ARG 33 HD2 0.01 0.03 0.01 -0.04 3.22 3.22 3dn7A1 ARG 33 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 3dn7A1 LYS 34 H 0.00 0.01 -0.01 -0.55 8.42 7.87 3dn7A1 LYS 34 HA 0.01 0.15 -0.02 -0.75 4.32 3.70 3dn7A1 LYS 34 HB2 0.01 0.24 -0.23 -0.04 1.87 1.84 3dn7A1 LYS 34 HB3 0.00 -0.22 -0.24 -0.04 1.79 1.29 3dn7A1 LYS 34 HG2 0.00 -0.10 0.01 -0.04 1.46 1.32 3dn7A1 LYS 34 HG3 0.00 0.07 -0.23 -0.04 1.46 1.26 3dn7A1 LYS 34 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 3dn7A1 LYS 34 HD3 -0.00 0.10 -0.01 -0.04 1.68 1.73 3dn7A1 LYS 34 HE2 -0.01 0.03 0.07 -0.04 2.99 3.04 3dn7A1 LYS 34 HE3 -0.00 -0.13 0.04 -0.04 2.99 2.86 3dn7A1 LYS 35 H 0.02 0.49 -0.01 -0.55 8.42 8.37 3dn7A1 LYS 35 HA 0.03 0.11 0.31 -0.75 4.32 4.01 3dn7A1 LYS 35 HB2 0.01 0.10 -0.25 -0.04 1.87 1.69 3dn7A1 LYS 35 HB3 0.01 -0.04 0.18 -0.04 1.79 1.91 3dn7A1 LYS 35 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 3dn7A1 LYS 35 HG3 0.00 0.00 -0.07 -0.04 1.46 1.35 3dn7A1 LYS 35 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.59 3dn7A1 LYS 35 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 3dn7A1 LYS 35 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3dn7A1 LYS 35 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 3dn7A1 GLU 36 H 0.02 0.15 -0.14 -0.55 8.60 8.09 3dn7A1 GLU 36 HA 0.04 0.13 0.77 -0.75 4.29 4.48 3dn7A1 GLU 36 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 3dn7A1 GLU 36 HB3 0.02 0.02 -0.10 -0.04 1.99 1.89 3dn7A1 GLU 36 HG2 0.02 0.12 -0.24 -0.04 2.34 2.20 3dn7A1 GLU 36 HG3 0.01 -0.16 0.02 -0.04 2.34 2.17 3dn7A1 THR 37 H 0.07 0.18 0.13 -0.55 8.28 8.11 3dn7A1 THR 37 HA 0.11 0.13 0.89 -0.75 4.39 4.76 3dn7A1 THR 37 HB 0.12 -0.01 0.11 -0.04 4.32 4.50 3dn7A1 THR 37 HG23 0.19 -0.01 -0.14 -0.04 1.22 1.22 3dn7A1 LEU 38 H 0.03 0.72 0.40 -0.55 8.37 8.98 3dn7A1 LEU 38 HA 0.04 0.16 0.74 -0.75 4.35 4.54 3dn7A1 LEU 38 HB2 -0.10 -0.02 -0.06 -0.04 1.64 1.42 3dn7A1 LEU 38 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 3dn7A1 LEU 38 HG -0.08 0.05 -0.21 -0.04 1.64 1.36 3dn7A1 LEU 38 HD13 -0.53 -0.02 -0.18 -0.04 0.93 0.17 3dn7A1 LEU 38 HD23 -0.03 0.02 -0.18 -0.04 0.89 0.67 3dn7A1 LEU 39 H 0.03 0.37 0.30 -0.55 8.37 8.53 3dn7A1 LEU 39 HA -0.01 0.16 0.63 -0.75 4.35 4.38 3dn7A1 LEU 39 HB2 0.07 0.05 -0.12 -0.04 1.64 1.61 3dn7A1 LEU 39 HB3 0.01 -0.15 0.02 -0.04 1.64 1.47 3dn7A1 LEU 39 HG -0.08 0.19 -0.11 -0.04 1.64 1.60 3dn7A1 LEU 39 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3dn7A1 LEU 39 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 3dn7A1 LYS 40 H -0.15 0.18 0.12 -0.55 8.42 8.01 3dn7A1 LYS 40 HA -1.13 0.11 0.88 -0.75 4.32 3.42 3dn7A1 LYS 40 HB2 -0.23 -0.02 -0.03 -0.04 1.87 1.55 3dn7A1 LYS 40 HB3 -0.56 0.08 0.04 -0.04 1.79 1.31 3dn7A1 LYS 40 HG2 -0.02 0.04 -0.11 -0.04 1.46 1.32 3dn7A1 LYS 40 HG3 -0.07 -0.08 -0.28 -0.04 1.46 0.98 3dn7A1 LYS 40 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 3dn7A1 LYS 40 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 3dn7A1 LYS 40 HE2 0.08 -0.00 -0.10 -0.04 2.99 2.93 3dn7A1 LYS 40 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 3dn7A1 THR 41 H -1.33 0.08 -0.11 -0.55 8.28 6.38 3dn7A1 THR 41 HA -0.20 0.05 0.11 -0.75 4.39 3.59 3dn7A1 THR 41 HB -0.06 -0.06 0.04 -0.04 4.32 4.20 3dn7A1 THR 41 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.09 3dn7A1 GLY 42 H -0.11 0.62 0.25 -0.55 8.43 8.65 3dn7A1 GLY 42 HA2 -0.06 0.03 0.33 -0.51 4.01 3.80 3dn7A1 GLY 42 HA3 -0.07 0.13 0.51 -0.51 4.01 4.07 3dn7A1 GLU 43 H -0.12 0.53 -0.36 -0.55 8.60 8.11 3dn7A1 GLU 43 HA -0.04 0.00 0.70 -0.75 4.29 4.19 3dn7A1 GLU 43 HB2 -0.08 0.00 0.06 -0.04 2.09 2.03 3dn7A1 GLU 43 HB3 -0.08 -0.02 0.12 -0.04 1.99 1.97 3dn7A1 GLU 43 HG2 -0.02 0.16 -0.14 -0.04 2.34 2.30 3dn7A1 GLU 43 HG3 -0.02 -0.00 0.06 -0.04 2.34 2.33 3dn7A1 ILE 44 H -0.02 0.16 0.11 -0.55 8.25 7.96 3dn7A1 ILE 44 HA -0.03 0.09 0.04 -0.75 4.18 3.54 3dn7A1 ILE 44 HB -0.01 -0.05 0.05 -0.04 1.89 1.84 3dn7A1 ILE 44 HG12 -0.03 0.04 -0.13 -0.04 1.49 1.32 3dn7A1 ILE 44 HG13 -0.02 -0.04 0.03 -0.04 1.21 1.14 3dn7A1 ILE 44 HG23 -0.02 0.01 -0.39 -0.04 0.93 0.49 3dn7A1 ILE 44 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 3dn7A1 CYS 45 H -0.01 0.57 0.14 -0.55 8.50 8.65 3dn7A1 CYS 45 HA 0.04 0.02 0.61 -0.75 4.58 4.50 3dn7A1 CYS 45 HB2 0.03 -0.01 0.09 -0.04 2.97 3.04 3dn7A1 CYS 45 HB3 0.04 0.07 -0.09 -0.04 2.97 2.96 3dn7A1 ARG 46 H 0.08 0.14 0.24 -0.55 8.46 8.36 3dn7A1 ARG 46 HA 0.09 0.23 0.97 -0.75 4.34 4.88 3dn7A1 ARG 46 HB2 0.06 0.04 -0.00 -0.04 1.90 1.95 3dn7A1 ARG 46 HB3 0.06 -0.13 0.12 -0.04 1.80 1.81 3dn7A1 ARG 46 HG2 0.03 0.14 -0.23 -0.04 1.67 1.56 3dn7A1 ARG 46 HG3 0.03 0.01 -0.03 -0.04 1.67 1.63 3dn7A1 ARG 46 HD2 0.02 -0.10 0.02 -0.04 3.22 3.11 3dn7A1 ARG 46 HD3 0.00 0.12 -0.22 -0.04 3.22 3.08 3dn7A1 ILE 47 H 0.10 0.09 0.13 -0.55 8.25 8.02 3dn7A1 ILE 47 HA 0.07 0.32 0.98 -0.75 4.18 4.80 3dn7A1 ILE 47 HB -0.17 -0.02 0.04 -0.04 1.89 1.70 3dn7A1 ILE 47 HG12 -0.03 0.03 -0.24 -0.04 1.49 1.21 3dn7A1 ILE 47 HG13 0.02 -0.15 -0.23 -0.04 1.21 0.81 3dn7A1 ILE 47 HG23 -0.79 -0.01 -0.25 -0.04 0.93 -0.16 3dn7A1 ILE 47 HD13 0.03 0.02 -0.07 -0.04 0.88 0.82 3dn7A1 ASN 48 H -0.11 0.74 0.37 -0.55 8.53 8.99 3dn7A1 ASN 48 HA -0.36 0.14 0.80 -0.75 4.76 4.58 3dn7A1 ASN 48 HB2 -1.00 -0.03 -0.09 -0.04 2.88 1.72 3dn7A1 ASN 48 HB3 0.04 0.01 0.04 -0.04 2.79 2.85 3dn7A1 ASN 48 HD21 -0.04 -0.00 -0.16 -0.04 7.03 6.79 3dn7A1 ASN 48 HD22 -0.13 0.00 -0.14 -0.04 7.74 7.43 3dn7A1 TYR 49 H 0.21 0.61 0.27 -0.55 8.29 8.83 3dn7A1 TYR 49 HA 0.16 0.29 1.07 -0.75 4.56 5.33 3dn7A1 TYR 49 HB2 0.04 -0.01 0.05 -0.04 3.06 3.10 3dn7A1 TYR 49 HB3 0.00 0.01 -0.16 -0.04 2.98 2.80 3dn7A1 TYR 49 HD2 0.02 0.09 -0.14 -0.04 7.15 7.08 3dn7A1 TYR 49 HE2 0.02 -0.00 -0.15 -0.04 6.85 6.68 3dn7A1 PHE 50 H 0.08 0.78 0.38 -0.55 8.34 9.02 3dn7A1 PHE 50 HA -1.02 0.27 0.85 -0.75 4.62 3.96 3dn7A1 PHE 50 HB2 -2.19 0.01 -0.05 -0.04 3.15 0.88 3dn7A1 PHE 50 HB3 -0.60 -0.05 0.14 -0.04 3.06 2.51 3dn7A1 PHE 50 HD2 -1.36 -0.05 -0.25 -0.04 7.28 5.57 3dn7A1 PHE 50 HE2 -0.31 0.01 -0.26 -0.04 7.38 6.78 3dn7A1 PHE 50 HZ -0.17 0.07 -0.09 -0.04 7.32 7.10 3dn7A1 VAL 51 H -0.78 0.79 0.17 -0.55 8.24 7.87 3dn7A1 VAL 51 HA -0.24 0.10 0.63 -0.75 4.13 3.86 3dn7A1 VAL 51 HB -0.30 0.13 -0.16 -0.04 2.12 1.75 3dn7A1 VAL 51 HG13 -0.13 0.00 -0.68 -0.04 0.97 0.12 3dn7A1 VAL 51 HG23 -0.09 0.04 -0.29 -0.04 0.95 0.56 3dn7A1 VAL 52 H -0.17 0.49 0.31 -0.55 8.24 8.32 3dn7A1 VAL 52 HA -0.15 0.04 0.62 -0.75 4.13 3.87 3dn7A1 VAL 52 HB -0.03 0.09 0.05 -0.04 2.12 2.19 3dn7A1 VAL 52 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 3dn7A1 VAL 52 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.85 3dn7A1 LYS 53 H -0.09 0.49 0.26 -0.55 8.42 8.53 3dn7A1 LYS 53 HA -0.06 0.15 0.74 -0.75 4.32 4.39 3dn7A1 LYS 53 HB2 -0.03 0.04 -0.13 -0.04 1.87 1.71 3dn7A1 LYS 53 HB3 -0.03 -0.14 0.08 -0.04 1.79 1.66 3dn7A1 LYS 53 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 3dn7A1 LYS 53 HG3 -0.02 0.04 0.07 -0.04 1.46 1.50 3dn7A1 LYS 53 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 3dn7A1 LYS 53 HD3 -0.02 -0.04 -0.12 -0.04 1.68 1.47 3dn7A1 LYS 53 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 3dn7A1 LYS 53 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 3dn7A1 GLY 54 H -0.05 0.18 0.17 -0.55 8.43 8.18 3dn7A1 GLY 54 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 3dn7A1 GLY 54 HA3 -0.04 0.20 0.80 -0.51 4.01 4.46 3dn7A1 CYS 55 H -0.01 0.25 0.10 -0.55 8.50 8.29 3dn7A1 CYS 55 HA 0.02 0.37 0.83 -0.75 4.58 5.05 3dn7A1 CYS 55 HB2 -0.01 0.11 -0.22 -0.04 2.97 2.81 3dn7A1 CYS 55 HB3 0.01 -0.14 -0.05 -0.04 2.97 2.75 3dn7A1 LEU 56 H 0.07 0.62 0.29 -0.55 8.37 8.80 3dn7A1 LEU 56 HA 0.04 0.14 0.94 -0.75 4.35 4.72 3dn7A1 LEU 56 HB2 0.04 0.00 -0.03 -0.04 1.64 1.61 3dn7A1 LEU 56 HB3 -0.00 0.03 -0.11 -0.04 1.64 1.52 3dn7A1 LEU 56 HG -0.06 -0.03 -0.26 -0.04 1.64 1.25 3dn7A1 LEU 56 HD13 -0.15 0.00 -0.21 -0.04 0.93 0.53 3dn7A1 LEU 56 HD23 -0.12 0.00 -0.18 -0.04 0.89 0.56 3dn7A1 ARG 57 H 0.09 0.71 0.33 -0.55 8.46 9.03 3dn7A1 ARG 57 HA -0.06 0.23 1.07 -0.75 4.34 4.83 3dn7A1 ARG 57 HB2 -0.40 0.09 0.10 -0.04 1.90 1.65 3dn7A1 ARG 57 HB3 0.05 -0.04 -0.05 -0.04 1.80 1.72 3dn7A1 ARG 57 HG2 0.12 0.07 -0.06 -0.04 1.67 1.77 3dn7A1 ARG 57 HG3 0.26 -0.09 -0.22 -0.04 1.67 1.58 3dn7A1 ARG 57 HD2 -0.09 -0.00 -0.18 -0.04 3.22 2.91 3dn7A1 ARG 57 HD3 0.02 0.01 -0.10 -0.04 3.22 3.11 3dn7A1 LEU 58 H -0.13 0.71 0.33 -0.55 8.37 8.73 3dn7A1 LEU 58 HA 0.00 0.31 1.00 -0.75 4.35 4.92 3dn7A1 LEU 58 HB2 -0.09 -0.02 -0.00 -0.04 1.64 1.49 3dn7A1 LEU 58 HB3 -0.15 -0.09 0.18 -0.04 1.64 1.54 3dn7A1 LEU 58 HG -0.47 0.03 -0.08 -0.04 1.64 1.08 3dn7A1 LEU 58 HD13 -0.12 0.03 -0.14 -0.04 0.93 0.65 3dn7A1 LEU 58 HD23 -0.66 -0.01 -0.04 -0.04 0.89 0.14 3dn7A1 PHE 59 H -0.03 0.59 0.32 -0.55 8.34 8.67 3dn7A1 PHE 59 HA 0.17 0.18 0.83 -0.75 4.62 5.05 3dn7A1 PHE 59 HB2 -0.08 0.08 -0.18 -0.04 3.15 2.94 3dn7A1 PHE 59 HB3 -0.06 -0.02 -0.30 -0.04 3.06 2.63 3dn7A1 PHE 59 HD2 -0.08 0.05 -0.34 -0.04 7.28 6.87 3dn7A1 PHE 59 HE2 -0.30 0.00 -0.20 -0.04 7.38 6.84 3dn7A1 PHE 59 HZ -0.33 0.02 -0.11 -0.04 7.32 6.86 3dn7A1 PHE 60 H 0.12 0.57 0.37 -0.55 8.34 8.85 3dn7A1 PHE 60 HA 0.15 0.10 0.85 -0.75 4.62 4.97 3dn7A1 PHE 60 HB2 -0.01 0.07 0.15 -0.04 3.15 3.32 3dn7A1 PHE 60 HB3 -0.04 0.01 -0.02 -0.04 3.06 2.96 3dn7A1 PHE 60 HD2 0.18 0.04 -0.23 -0.04 7.28 7.23 3dn7A1 PHE 60 HE2 0.10 -0.01 -0.09 -0.04 7.38 7.34 3dn7A1 PHE 60 HZ 0.07 0.02 -0.05 -0.04 7.32 7.33 3dn7A1 ILE 61 H 0.29 0.23 0.15 -0.55 8.25 8.38 3dn7A1 ILE 61 HA -0.03 0.23 0.78 -0.75 4.18 4.41 3dn7A1 ILE 61 HB 0.14 -0.01 0.10 -0.04 1.89 2.08 3dn7A1 ILE 61 HG12 0.01 0.04 -0.22 -0.04 1.49 1.28 3dn7A1 ILE 61 HG13 -0.03 -0.14 -0.24 -0.04 1.21 0.77 3dn7A1 ILE 61 HG23 0.03 0.06 -0.26 -0.04 0.93 0.72 3dn7A1 ILE 61 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.69 3dn7A1 ASP 62 H -0.07 0.64 0.20 -0.55 8.40 8.62 3dn7A1 ASP 62 HA 0.25 0.18 0.57 -0.75 4.63 4.88 3dn7A1 ASP 62 HB2 0.14 -0.04 0.19 -0.04 2.71 2.96 3dn7A1 ASP 62 HB3 0.09 0.11 0.09 -0.04 2.70 2.94 3dn7A1 GLU 63 H 0.08 0.19 0.16 -0.55 8.60 8.48 3dn7A1 GLU 63 HA 0.05 0.18 0.38 -0.75 4.29 4.15 3dn7A1 GLU 63 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 3dn7A1 GLU 63 HB3 0.04 0.05 0.12 -0.04 1.99 2.16 3dn7A1 GLU 63 HG2 0.04 0.05 0.06 -0.04 2.34 2.44 3dn7A1 GLU 63 HG3 0.07 -0.03 0.14 -0.04 2.34 2.47 3dn7A1 LYS 64 H 0.03 -0.05 -0.49 -0.55 8.42 7.36 3dn7A1 LYS 64 HA 0.01 0.23 0.76 -0.75 4.32 4.57 3dn7A1 LYS 64 HB2 0.01 -0.07 0.00 -0.04 1.87 1.76 3dn7A1 LYS 64 HB3 0.00 0.05 0.10 -0.04 1.79 1.91 3dn7A1 LYS 64 HG2 0.02 -0.08 -0.12 -0.04 1.46 1.24 3dn7A1 LYS 64 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 3dn7A1 LYS 64 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 3dn7A1 LYS 64 HD3 0.01 0.10 -0.07 -0.04 1.68 1.68 3dn7A1 LYS 64 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3dn7A1 LYS 64 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 3dn7A1 GLY 65 H 0.02 0.46 -0.26 -0.55 8.43 8.11 3dn7A1 GLY 65 HA2 0.01 0.07 0.19 -0.51 4.01 3.78 3dn7A1 GLY 65 HA3 0.00 0.12 0.39 -0.51 4.01 4.01 3dn7A1 ILE 66 H -0.02 -0.08 -0.25 -0.55 8.25 7.35 3dn7A1 ILE 66 HA -0.07 0.15 0.61 -0.75 4.18 4.12 3dn7A1 ILE 66 HB -0.05 -0.10 0.02 -0.04 1.89 1.71 3dn7A1 ILE 66 HG12 -0.02 -0.09 -0.20 -0.04 1.49 1.14 3dn7A1 ILE 66 HG13 -0.02 0.03 -0.05 -0.04 1.21 1.13 3dn7A1 ILE 66 HG23 -0.07 0.06 -0.09 -0.04 0.93 0.79 3dn7A1 ILE 66 HD13 -0.03 0.03 -0.12 -0.04 0.88 0.72 3dn7A1 GLU 67 H -0.14 0.16 0.17 -0.55 8.60 8.25 3dn7A1 GLU 67 HA -0.11 0.17 0.61 -0.75 4.29 4.21 3dn7A1 GLU 67 HB2 -0.31 -0.01 0.12 -0.04 2.09 1.85 3dn7A1 GLU 67 HB3 -0.60 -0.01 -0.07 -0.04 1.99 1.27 3dn7A1 GLU 67 HG2 -0.17 -0.01 -0.09 -0.04 2.34 2.03 3dn7A1 GLU 67 HG3 -0.19 0.05 0.04 -0.04 2.34 2.20 3dn7A1 GLN 68 H -0.33 0.70 0.37 -0.55 8.47 8.66 3dn7A1 GLN 68 HA -0.16 0.15 0.84 -0.75 4.36 4.43 3dn7A1 GLN 68 HB2 -1.43 -0.08 0.16 -0.04 2.15 0.77 3dn7A1 GLN 68 HB3 -0.21 0.08 0.01 -0.04 2.02 1.85 3dn7A1 GLN 68 HG2 -0.40 0.08 -0.19 -0.04 2.40 1.84 3dn7A1 GLN 68 HG3 -0.32 -0.05 -0.04 -0.04 2.39 1.95 3dn7A1 GLN 68 HE21 -0.04 0.03 -0.07 -0.04 6.97 6.85 3dn7A1 GLN 68 HE22 -0.07 -0.11 -0.10 -0.04 7.69 7.37 3dn7A1 THR 69 H -0.06 0.20 0.09 -0.55 8.28 7.96 3dn7A1 THR 69 HA 0.06 0.10 0.78 -0.75 4.39 4.58 3dn7A1 THR 69 HB -0.08 0.03 0.09 -0.04 4.32 4.31 3dn7A1 THR 69 HG23 -0.59 -0.00 -0.09 -0.04 1.22 0.50 3dn7A1 THR 70 H 0.03 0.63 0.45 -0.55 8.28 8.84 3dn7A1 THR 70 HA 0.09 0.25 0.95 -0.75 4.39 4.92 3dn7A1 THR 70 HB 0.12 -0.00 0.07 -0.04 4.32 4.47 3dn7A1 THR 70 HG23 0.47 0.03 -0.17 -0.04 1.22 1.51 3dn7A1 GLN 71 H -0.18 0.29 0.29 -0.55 8.47 8.32 3dn7A1 GLN 71 HA 0.02 0.16 0.76 -0.75 4.36 4.55 3dn7A1 GLN 71 HB2 -0.04 -0.01 -0.38 -0.04 2.15 1.69 3dn7A1 GLN 71 HB3 -0.03 -0.12 -0.05 -0.04 2.02 1.78 3dn7A1 GLN 71 HG2 0.13 0.17 0.09 -0.04 2.40 2.75 3dn7A1 GLN 71 HG3 0.10 0.08 0.11 -0.04 2.39 2.64 3dn7A1 GLN 71 HE21 0.31 -0.05 0.04 -0.04 6.97 7.22 3dn7A1 GLN 71 HE22 0.26 0.15 0.02 -0.04 7.69 8.08 3dn7A1 PHE 72 H 0.21 0.25 0.21 -0.55 8.34 8.46 3dn7A1 PHE 72 HA 0.06 0.23 0.91 -0.75 4.62 5.07 3dn7A1 PHE 72 HB2 0.04 -0.01 0.04 -0.04 3.15 3.18 3dn7A1 PHE 72 HB3 0.03 0.01 0.03 -0.04 3.06 3.09 3dn7A1 PHE 72 HD2 0.03 0.03 -0.10 -0.04 7.28 7.21 3dn7A1 PHE 72 HE2 0.02 0.02 -0.10 -0.04 7.38 7.27 3dn7A1 PHE 72 HZ 0.00 0.01 -0.07 -0.04 7.32 7.22 3dn7A1 ALA 73 H 0.21 0.59 0.22 -0.55 8.40 8.87 3dn7A1 ALA 73 HA 0.23 0.16 0.68 -0.75 4.34 4.66 3dn7A1 ALA 73 HB3 0.19 -0.00 -0.15 -0.04 1.41 1.41 3dn7A1 ILE 74 H 0.09 0.16 0.02 -0.55 8.25 7.96 3dn7A1 ILE 74 HA 0.00 0.25 1.06 -0.75 4.18 4.74 3dn7A1 ILE 74 HB -0.03 -0.08 0.23 -0.04 1.89 1.97 3dn7A1 ILE 74 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 3dn7A1 ILE 74 HG13 -0.01 0.18 -0.12 -0.04 1.21 1.22 3dn7A1 ILE 74 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3dn7A1 ILE 74 HD13 -0.04 -0.00 0.01 -0.04 0.88 0.80 3dn7A1 GLU 75 H -0.06 0.11 0.13 -0.55 8.60 8.24 3dn7A1 GLU 75 HA -0.21 0.06 0.14 -0.75 4.29 3.53 3dn7A1 GLU 75 HB2 -0.09 0.08 -0.02 -0.04 2.09 2.02 3dn7A1 GLU 75 HB3 -0.10 -0.01 -0.04 -0.04 1.99 1.81 3dn7A1 GLU 75 HG2 -0.04 -0.02 0.09 -0.04 2.34 2.34 3dn7A1 GLU 75 HG3 -0.04 0.02 0.06 -0.04 2.34 2.35 3dn7A1 ASN 76 H -0.59 0.78 0.34 -0.55 8.53 8.52 3dn7A1 ASN 76 HA -0.64 -0.04 0.32 -0.75 4.76 3.65 3dn7A1 ASN 76 HB2 -0.00 0.23 0.03 -0.04 2.88 3.09 3dn7A1 ASN 76 HB3 -0.16 -0.03 0.20 -0.04 2.79 2.75 3dn7A1 ASN 76 HD21 0.06 -0.04 -0.05 -0.04 7.03 6.97 3dn7A1 ASN 76 HD22 0.06 0.04 -0.10 -0.04 7.74 7.70 3dn7A1 TRP 77 H -0.26 0.32 -0.10 -0.55 7.97 7.38 3dn7A1 TRP 77 HA -0.04 0.19 0.74 -0.75 4.62 4.76 3dn7A1 TRP 77 HB2 -0.03 0.06 -0.18 -0.04 3.23 3.04 3dn7A1 TRP 77 HB3 -0.00 -0.04 0.07 -0.04 3.23 3.22 3dn7A1 TRP 77 HD1 0.17 0.13 0.16 -0.04 7.22 7.63 3dn7A1 TRP 77 HE1 0.16 -0.01 0.08 -0.04 10.20 10.39 3dn7A1 TRP 77 HE3 0.15 0.34 0.17 -0.04 7.59 8.21 3dn7A1 TRP 77 HZ2 0.04 0.09 0.11 -0.04 7.44 7.64 3dn7A1 TRP 77 HZ3 0.30 0.01 0.03 -0.04 7.13 7.43 3dn7A1 TRP 77 HH2 -0.06 0.01 0.06 -0.04 7.19 7.16 3dn7A1 TRP 78 H -0.43 0.20 0.20 -0.55 7.97 7.40 3dn7A1 TRP 78 HA 0.06 0.42 0.96 -0.75 4.62 5.30 3dn7A1 TRP 78 HB2 -0.39 -0.02 0.02 -0.04 3.23 2.79 3dn7A1 TRP 78 HB3 0.11 -0.03 -0.08 -0.04 3.23 3.19 3dn7A1 TRP 78 HD1 -1.10 0.03 -0.06 -0.04 7.22 6.04 3dn7A1 TRP 78 HE1 0.06 0.05 -0.14 -0.04 10.20 10.13 3dn7A1 TRP 78 HE3 0.23 0.01 -0.40 -0.04 7.59 7.39 3dn7A1 TRP 78 HZ2 -0.11 0.01 -0.13 -0.04 7.44 7.17 3dn7A1 TRP 78 HZ3 0.42 0.04 -0.30 -0.04 7.13 7.25 3dn7A1 TRP 78 HH2 0.28 0.01 -0.17 -0.04 7.19 7.27 3dn7A1 LEU 79 H 0.36 0.54 0.31 -0.55 8.37 9.03 3dn7A1 LEU 79 HA 0.33 0.12 0.55 -0.75 4.35 4.59 3dn7A1 LEU 79 HB2 0.19 0.09 -0.33 -0.04 1.64 1.56 3dn7A1 LEU 79 HB3 0.14 -0.06 -0.11 -0.04 1.64 1.57 3dn7A1 LEU 79 HG 0.03 -0.02 -0.22 -0.04 1.64 1.39 3dn7A1 LEU 79 HD13 0.13 0.01 -0.03 -0.04 0.93 0.99 3dn7A1 LEU 79 HD23 0.05 -0.02 -0.38 -0.04 0.89 0.50 3dn7A1 SER 80 H -0.35 0.41 0.19 -0.55 8.46 8.16 3dn7A1 SER 80 HA -0.15 0.14 0.30 -0.75 4.49 4.03 3dn7A1 SER 80 HB2 -0.71 0.00 -0.01 -0.04 3.95 3.18 3dn7A1 SER 80 HB3 -1.73 -0.06 -0.24 -0.04 3.93 1.86 3dn7A1 ASP 81 H -0.14 0.21 0.04 -0.55 8.40 7.96 3dn7A1 ASP 81 HA -0.03 0.15 0.74 -0.75 4.63 4.74 3dn7A1 ASP 81 HB2 0.12 0.05 0.09 -0.04 2.71 2.93 3dn7A1 ASP 81 HB3 0.05 -0.00 0.23 -0.04 2.70 2.94 3dn7A1 TYR 82 H 0.07 0.26 -0.08 -0.55 8.29 8.00 3dn7A1 TYR 82 HA 0.14 0.03 -0.17 -0.75 4.56 3.80 3dn7A1 TYR 82 HB2 0.01 0.08 0.07 -0.04 3.06 3.18 3dn7A1 TYR 82 HB3 -0.02 0.03 0.05 -0.04 2.98 3.00 3dn7A1 TYR 82 HD2 0.08 0.03 -0.07 -0.04 7.15 7.16 3dn7A1 TYR 82 HE2 0.03 0.06 -0.12 -0.04 6.85 6.78 3dn7A1 ALA 84 HA -0.02 -0.00 0.25 -0.75 4.34 3.81 3dn7A1 ALA 84 HB3 0.02 0.04 0.02 -0.04 1.41 1.46 3dn7A1 PHE 85 H 0.16 0.67 -0.43 -0.55 8.34 8.19 3dn7A1 PHE 85 HA -0.08 0.17 0.37 -0.75 4.62 4.33 3dn7A1 PHE 85 HB2 -0.08 -0.02 -0.15 -0.04 3.15 2.85 3dn7A1 PHE 85 HB3 0.02 0.02 -0.04 -0.04 3.06 3.02 3dn7A1 PHE 85 HD2 0.14 -0.03 -0.35 -0.04 7.28 7.00 3dn7A1 PHE 85 HE2 0.12 0.06 -0.21 -0.04 7.38 7.30 3dn7A1 PHE 85 HZ 0.04 0.04 -0.25 -0.04 7.32 7.11 3dn7A1 GLN 86 H 0.06 0.60 0.20 -0.55 8.47 8.79 3dn7A1 GLN 86 HA -0.66 0.00 0.33 -0.75 4.36 3.27 3dn7A1 GLN 86 HB2 -0.06 0.00 0.06 -0.04 2.15 2.10 3dn7A1 GLN 86 HB3 0.06 0.00 0.10 -0.04 2.02 2.13 3dn7A1 GLN 86 HG2 -0.01 0.13 0.03 -0.04 2.40 2.50 3dn7A1 GLN 86 HG3 -0.09 0.01 -0.26 -0.04 2.39 2.01 3dn7A1 GLN 86 HE21 -0.06 -0.02 -0.06 -0.04 6.97 6.79 3dn7A1 GLN 86 HE22 -0.04 0.01 -0.10 -0.04 7.69 7.51 3dn7A1 LYS 87 H -0.16 0.12 -0.31 -0.55 8.42 7.51 3dn7A1 LYS 87 HA -0.19 0.17 0.70 -0.75 4.32 4.24 3dn7A1 LYS 87 HB2 -0.09 0.01 -0.02 -0.04 1.87 1.74 3dn7A1 LYS 87 HB3 -0.09 0.02 0.03 -0.04 1.79 1.71 3dn7A1 LYS 87 HG2 -0.09 0.04 -0.08 -0.04 1.46 1.29 3dn7A1 LYS 87 HG3 -0.08 -0.07 -0.14 -0.04 1.46 1.14 3dn7A1 LYS 87 HD2 -0.05 0.00 -0.06 -0.04 1.69 1.55 3dn7A1 LYS 87 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 3dn7A1 LYS 87 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.86 3dn7A1 LYS 87 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 3dn7A1 GLN 88 H -0.30 0.20 -0.36 -0.55 8.47 7.47 3dn7A1 GLN 88 HA -0.19 0.13 0.39 -0.75 4.36 3.93 3dn7A1 GLN 88 HB2 -0.16 0.11 0.09 -0.04 2.15 2.16 3dn7A1 GLN 88 HB3 -0.13 -0.10 0.15 -0.04 2.02 1.91 3dn7A1 GLN 88 HG2 -0.53 0.06 0.03 -0.04 2.40 1.91 3dn7A1 GLN 88 HG3 -0.55 0.04 -0.41 -0.04 2.39 1.43 3dn7A1 GLN 88 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.86 3dn7A1 GLN 88 HE22 -0.15 0.08 -0.09 -0.04 7.69 7.49 3dn7A1 GLN 89 H -0.08 0.49 0.14 -0.55 8.47 8.46 3dn7A1 GLN 89 HA -0.05 0.19 0.88 -0.75 4.36 4.62 3dn7A1 GLN 89 HB2 -0.05 -0.00 0.08 -0.04 2.15 2.13 3dn7A1 GLN 89 HB3 -0.07 0.14 -0.37 -0.04 2.02 1.68 3dn7A1 GLN 89 HG2 -0.06 -0.11 -0.09 -0.04 2.40 2.09 3dn7A1 GLN 89 HG3 -0.05 0.19 -0.21 -0.04 2.39 2.28 3dn7A1 GLN 89 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.81 3dn7A1 GLN 89 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 3dn7A1 PRO 90 HA -0.04 0.02 0.03 -0.51 4.44 3.94 3dn7A1 PRO 90 HB2 -0.05 0.01 0.02 -0.04 2.28 2.22 3dn7A1 PRO 90 HB3 -0.05 0.14 -0.01 -0.04 2.02 2.06 3dn7A1 PRO 90 HG2 -0.04 0.04 0.07 -0.04 2.03 2.06 3dn7A1 PRO 90 HG3 -0.03 0.05 0.04 -0.04 2.03 2.04 3dn7A1 PRO 90 HD2 -0.04 0.11 0.16 -0.04 3.68 3.87 3dn7A1 PRO 90 HD3 -0.04 0.15 0.17 -0.04 3.65 3.89 3dn7A1 ALA 91 H -0.05 0.63 0.17 -0.55 8.40 8.61 3dn7A1 ALA 91 HA -0.01 0.04 0.60 -0.75 4.34 4.21 3dn7A1 ALA 91 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 3dn7A1 ASP 92 H -0.05 0.13 0.23 -0.55 8.40 8.17 3dn7A1 ASP 92 HA -0.20 0.18 0.87 -0.75 4.63 4.73 3dn7A1 ASP 92 HB2 -0.34 -0.05 0.15 -0.04 2.71 2.43 3dn7A1 ASP 92 HB3 -0.80 0.01 0.01 -0.04 2.70 1.88 3dn7A1 PHE 93 H 0.07 -0.00 0.05 -0.55 8.34 7.91 3dn7A1 PHE 93 HA 0.05 0.29 0.91 -0.75 4.62 5.12 3dn7A1 PHE 93 HB2 -0.02 -0.12 -0.03 -0.04 3.15 2.93 3dn7A1 PHE 93 HB3 -0.01 0.18 0.04 -0.04 3.06 3.23 3dn7A1 PHE 93 HD2 0.10 -0.03 -0.17 -0.04 7.28 7.14 3dn7A1 PHE 93 HE2 0.10 0.02 -0.08 -0.04 7.38 7.38 3dn7A1 PHE 93 HZ -0.01 0.05 -0.06 -0.04 7.32 7.26 3dn7A1 TYR 94 H 0.07 0.72 0.38 -0.55 8.29 8.91 3dn7A1 TYR 94 HA -0.16 0.18 0.64 -0.75 4.56 4.46 3dn7A1 TYR 94 HB2 -1.85 -0.01 0.07 -0.04 3.06 1.24 3dn7A1 TYR 94 HB3 -0.69 0.05 -0.03 -0.04 2.98 2.27 3dn7A1 TYR 94 HD2 -0.15 0.07 0.06 -0.04 7.15 7.09 3dn7A1 TYR 94 HE2 0.03 0.05 0.02 -0.04 6.85 6.90 3dn7A1 ILE 95 H -0.00 0.37 0.29 -0.55 8.25 8.36 3dn7A1 ILE 95 HA 0.02 0.40 0.93 -0.75 4.18 4.78 3dn7A1 ILE 95 HB 0.01 -0.11 0.04 -0.04 1.89 1.79 3dn7A1 ILE 95 HG12 0.00 0.07 -0.19 -0.04 1.49 1.33 3dn7A1 ILE 95 HG13 0.02 -0.05 -0.49 -0.04 1.21 0.65 3dn7A1 ILE 95 HG23 -0.07 0.02 -0.20 -0.04 0.93 0.64 3dn7A1 ILE 95 HD13 0.09 -0.03 -0.19 -0.04 0.88 0.71 3dn7A1 GLN 96 H 0.11 0.59 0.27 -0.55 8.47 8.90 3dn7A1 GLN 96 HA 0.08 0.24 0.91 -0.75 4.36 4.83 3dn7A1 GLN 96 HB2 0.33 -0.03 -0.27 -0.04 2.15 2.15 3dn7A1 GLN 96 HB3 0.34 -0.02 -0.08 -0.04 2.02 2.22 3dn7A1 GLN 96 HG2 0.09 0.17 -0.23 -0.04 2.40 2.40 3dn7A1 GLN 96 HG3 0.12 -0.00 -0.61 -0.04 2.39 1.86 3dn7A1 GLN 96 HE21 0.09 0.00 -0.11 -0.04 6.97 6.92 3dn7A1 GLN 96 HE22 0.20 -0.04 -0.18 -0.04 7.69 7.62 3dn7A1 SER 97 H 0.02 0.52 0.25 -0.55 8.46 8.71 3dn7A1 SER 97 HA 0.01 0.07 0.76 -0.75 4.49 4.58 3dn7A1 SER 97 HB2 -0.00 0.33 0.07 -0.04 3.95 4.30 3dn7A1 SER 97 HB3 -0.03 -0.04 0.08 -0.04 3.93 3.90 3dn7A1 VAL 98 H 0.05 0.67 0.40 -0.55 8.24 8.81 3dn7A1 VAL 98 HA 0.05 0.13 0.75 -0.75 4.13 4.31 3dn7A1 VAL 98 HB 0.09 -0.01 -0.02 -0.04 2.12 2.14 3dn7A1 VAL 98 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 3dn7A1 VAL 98 HG23 0.26 0.01 -0.17 -0.04 0.95 1.01 3dn7A1 GLU 99 H 0.01 0.18 0.23 -0.55 8.60 8.48 3dn7A1 GLU 99 HA -0.00 0.18 0.79 -0.75 4.29 4.51 3dn7A1 GLU 99 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.03 3dn7A1 GLU 99 HB3 -0.01 0.00 0.17 -0.04 1.99 2.11 3dn7A1 GLU 99 HG2 -0.02 0.08 -0.06 -0.04 2.34 2.30 3dn7A1 GLU 99 HG3 -0.01 -0.11 -0.27 -0.04 2.34 1.92 3dn7A1 ASN 100 H -0.01 0.11 0.15 -0.55 8.53 8.24 3dn7A1 ASN 100 HA -0.01 0.14 0.68 -0.75 4.76 4.82 3dn7A1 ASN 100 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.92 3dn7A1 ASN 100 HB3 -0.01 0.08 0.02 -0.04 2.79 2.84 3dn7A1 ASN 100 HD21 -0.00 0.03 0.05 -0.04 7.03 7.07 3dn7A1 ASN 100 HD22 -0.01 0.02 0.04 -0.04 7.74 7.76 3dn7A1 CYS 101 H -0.01 0.77 0.35 -0.55 8.50 9.06 3dn7A1 CYS 101 HA -0.03 0.27 0.99 -0.75 4.58 5.05 3dn7A1 CYS 101 HB2 -0.04 -0.04 0.04 -0.04 2.97 2.89 3dn7A1 CYS 101 HB3 -0.05 0.03 -0.17 -0.04 2.97 2.73 3dn7A1 GLU 102 H -0.03 0.38 0.29 -0.55 8.60 8.69 3dn7A1 GLU 102 HA -0.00 0.22 0.96 -0.75 4.29 4.72 3dn7A1 GLU 102 HB2 -0.02 -0.13 0.20 -0.04 2.09 2.10 3dn7A1 GLU 102 HB3 0.00 0.04 0.08 -0.04 1.99 2.08 3dn7A1 GLU 102 HG2 0.00 0.06 0.00 -0.04 2.34 2.37 3dn7A1 GLU 102 HG3 -0.01 -0.04 -0.14 -0.04 2.34 2.11 3dn7A1 LEU 103 H 0.01 0.94 0.37 -0.55 8.37 9.15 3dn7A1 LEU 103 HA -0.02 0.14 1.14 -0.75 4.35 4.86 3dn7A1 LEU 103 HB2 0.11 -0.01 -0.03 -0.04 1.64 1.66 3dn7A1 LEU 103 HB3 0.17 0.03 -0.03 -0.04 1.64 1.76 3dn7A1 LEU 103 HG -0.03 -0.03 -0.34 -0.04 1.64 1.20 3dn7A1 LEU 103 HD13 -0.23 -0.01 -0.19 -0.04 0.93 0.47 3dn7A1 LEU 103 HD23 -0.08 0.02 -0.23 -0.04 0.89 0.56 3dn7A1 LEU 104 H 0.07 0.66 0.36 -0.55 8.37 8.92 3dn7A1 LEU 104 HA 0.05 0.36 0.89 -0.75 4.35 4.90 3dn7A1 LEU 104 HB2 -0.00 -0.06 0.13 -0.04 1.64 1.67 3dn7A1 LEU 104 HB3 -0.02 0.06 -0.02 -0.04 1.64 1.63 3dn7A1 LEU 104 HG -0.07 -0.09 -0.27 -0.04 1.64 1.18 3dn7A1 LEU 104 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.51 3dn7A1 LEU 104 HD23 -0.52 0.04 -0.11 -0.04 0.89 0.26 3dn7A1 SER 105 H 0.17 0.58 0.31 -0.55 8.46 8.98 3dn7A1 SER 105 HA 0.09 0.31 1.13 -0.75 4.49 5.26 3dn7A1 SER 105 HB2 -0.17 -0.02 -0.02 -0.04 3.95 3.69 3dn7A1 SER 105 HB3 0.13 -0.04 -0.11 -0.04 3.93 3.86 3dn7A1 ILE 106 H 0.01 0.59 0.38 -0.55 8.25 8.67 3dn7A1 ILE 106 HA -0.12 0.19 0.71 -0.75 4.18 4.21 3dn7A1 ILE 106 HB -0.86 0.07 -0.14 -0.04 1.89 0.92 3dn7A1 ILE 106 HG12 -0.16 0.03 -0.03 -0.04 1.49 1.29 3dn7A1 ILE 106 HG13 -0.23 0.11 0.15 -0.04 1.21 1.20 3dn7A1 ILE 106 HG23 0.12 0.01 -0.08 -0.04 0.93 0.93 3dn7A1 ILE 106 HD13 -0.66 0.00 -0.21 -0.04 0.88 -0.03 3dn7A1 THR 107 H -0.02 0.15 0.19 -0.55 8.28 8.06 3dn7A1 THR 107 HA 0.15 0.42 0.95 -0.75 4.39 5.15 3dn7A1 THR 107 HB 0.06 0.03 0.24 -0.04 4.32 4.61 3dn7A1 THR 107 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 3dn7A1 TYR 108 H 0.15 0.49 0.31 -0.55 8.29 8.69 3dn7A1 TYR 108 HA -0.37 0.06 0.46 -0.75 4.56 3.96 3dn7A1 TYR 108 HB2 -1.15 0.07 0.11 -0.04 3.06 2.04 3dn7A1 TYR 108 HB3 -0.33 -0.03 0.19 -0.04 2.98 2.78 3dn7A1 TYR 108 HD2 -0.78 -0.07 -0.14 -0.04 7.15 6.12 3dn7A1 TYR 108 HE2 -0.17 -0.03 -0.04 -0.04 6.85 6.57 3dn7A1 THR 109 H 0.02 0.13 -0.04 -0.55 8.28 7.84 3dn7A1 THR 109 HA -0.13 0.11 0.41 -0.75 4.39 4.03 3dn7A1 THR 109 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 3dn7A1 THR 109 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.15 3dn7A1 GLU 110 H -0.03 0.03 -0.25 -0.55 8.60 7.81 3dn7A1 GLU 110 HA 0.09 0.07 0.40 -0.75 4.29 4.09 3dn7A1 GLU 110 HB2 -0.02 -0.05 0.19 -0.04 2.09 2.17 3dn7A1 GLU 110 HB3 0.15 0.12 0.06 -0.04 1.99 2.28 3dn7A1 GLU 110 HG2 0.02 0.07 0.07 -0.04 2.34 2.47 3dn7A1 GLU 110 HG3 0.01 -0.10 0.07 -0.04 2.34 2.27 3dn7A1 GLN 111 H -0.13 0.65 -0.14 -0.55 8.47 8.30 3dn7A1 GLN 111 HA -0.38 0.03 0.42 -0.75 4.36 3.67 3dn7A1 GLN 111 HB2 -0.08 0.05 0.00 -0.04 2.15 2.08 3dn7A1 GLN 111 HB3 -0.16 0.08 0.06 -0.04 2.02 1.96 3dn7A1 GLN 111 HG2 -0.48 -0.01 -0.17 -0.04 2.40 1.69 3dn7A1 GLN 111 HG3 -0.61 -0.03 -0.00 -0.04 2.39 1.71 3dn7A1 GLN 111 HE21 -1.43 -0.02 -0.11 -0.04 6.97 5.38 3dn7A1 GLN 111 HE22 -1.32 -0.01 -0.10 -0.04 7.69 6.22 3dn7A1 GLU 112 H -0.32 0.58 -0.16 -0.55 8.60 8.14 3dn7A1 GLU 112 HA 0.06 0.01 0.47 -0.75 4.29 4.08 3dn7A1 GLU 112 HB2 -0.27 0.09 0.15 -0.04 2.09 2.02 3dn7A1 GLU 112 HB3 -0.14 -0.03 0.03 -0.04 1.99 1.80 3dn7A1 GLU 112 HG2 -1.03 0.15 0.04 -0.04 2.34 1.47 3dn7A1 GLU 112 HG3 -0.60 -0.00 -0.00 -0.04 2.34 1.69 3dn7A1 ASN 113 H -0.09 0.54 -0.08 -0.55 8.53 8.36 3dn7A1 ASN 113 HA 0.00 -0.00 0.42 -0.75 4.76 4.43 3dn7A1 ASN 113 HB2 0.17 0.15 0.19 -0.04 2.88 3.35 3dn7A1 ASN 113 HB3 0.20 -0.04 0.02 -0.04 2.79 2.92 3dn7A1 ASN 113 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.92 3dn7A1 ASN 113 HD22 0.09 -0.01 -0.02 -0.04 7.74 7.75 3dn7A1 LEU 114 H -0.33 0.59 -0.21 -0.55 8.37 7.87 3dn7A1 LEU 114 HA -0.79 -0.01 0.35 -0.75 4.35 3.14 3dn7A1 LEU 114 HB2 -1.29 0.05 0.08 -0.04 1.64 0.45 3dn7A1 LEU 114 HB3 -0.63 0.13 0.17 -0.04 1.64 1.27 3dn7A1 LEU 114 HG -0.43 -0.01 -0.24 -0.04 1.64 0.92 3dn7A1 LEU 114 HD13 -0.52 -0.02 0.01 -0.04 0.93 0.36 3dn7A1 LEU 114 HD23 -0.20 -0.00 -0.06 -0.04 0.89 0.58 3dn7A1 PHE 115 H -0.21 0.58 -0.15 -0.55 8.34 8.00 3dn7A1 PHE 115 HA -0.06 0.03 0.34 -0.75 4.62 4.18 3dn7A1 PHE 115 HB2 -0.12 0.17 0.12 -0.04 3.15 3.28 3dn7A1 PHE 115 HB3 -0.06 -0.05 -0.05 -0.04 3.06 2.85 3dn7A1 PHE 115 HD2 -0.09 -0.03 -0.12 -0.04 7.28 7.00 3dn7A1 PHE 115 HE2 -0.01 0.01 -0.21 -0.04 7.38 7.13 3dn7A1 PHE 115 HZ -0.52 -0.04 -0.08 -0.04 7.32 6.64 3dn7A1 GLU 116 H 0.03 0.39 -0.37 -0.55 8.60 8.10 3dn7A1 GLU 116 HA 0.04 0.00 0.51 -0.75 4.29 4.08 3dn7A1 GLU 116 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 3dn7A1 GLU 116 HB3 0.02 0.00 0.11 -0.04 1.99 2.08 3dn7A1 GLU 116 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.25 3dn7A1 GLU 116 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 3dn7A1 ARG 117 H -0.03 0.47 -0.10 -0.55 8.46 8.25 3dn7A1 ARG 117 HA 0.04 0.03 0.46 -0.75 4.34 4.11 3dn7A1 ARG 117 HB2 0.09 0.00 0.06 -0.04 1.90 2.01 3dn7A1 ARG 117 HB3 -0.06 0.07 0.12 -0.04 1.80 1.88 3dn7A1 ARG 117 HG2 0.23 -0.01 -0.06 -0.04 1.67 1.79 3dn7A1 ARG 117 HG3 0.07 -0.04 -0.17 -0.04 1.67 1.49 3dn7A1 ARG 117 HD2 0.06 0.02 0.09 -0.04 3.22 3.35 3dn7A1 ARG 117 HD3 0.10 0.00 0.01 -0.04 3.22 3.28 3dn7A1 ILE 118 H -0.04 0.65 -0.23 -0.55 8.25 8.09 3dn7A1 ILE 118 HA 0.02 0.16 0.94 -0.75 4.18 4.54 3dn7A1 ILE 118 HB -0.06 0.04 0.15 -0.04 1.89 1.98 3dn7A1 ILE 118 HG12 -0.00 -0.00 -0.63 -0.04 1.49 0.81 3dn7A1 ILE 118 HG13 -0.08 0.04 -0.08 -0.04 1.21 1.04 3dn7A1 ILE 118 HG23 -0.01 -0.06 -0.00 -0.04 0.93 0.82 3dn7A1 ILE 118 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 3dn7A1 PRO 119 HA 0.12 0.25 0.48 -0.51 4.44 4.78 3dn7A1 PRO 119 HB2 0.05 -0.03 -0.03 -0.04 2.28 2.23 3dn7A1 PRO 119 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 3dn7A1 PRO 119 HG2 0.04 -0.00 0.04 -0.04 2.03 2.06 3dn7A1 PRO 119 HG3 0.04 0.21 0.01 -0.04 2.03 2.25 3dn7A1 PRO 119 HD2 0.04 0.00 0.12 -0.04 3.68 3.80 3dn7A1 PRO 119 HD3 0.03 0.33 -0.64 -0.04 3.65 3.33 3dn7A1 ALA 120 H 0.06 0.14 -0.27 -0.55 8.40 7.78 3dn7A1 ALA 120 HA 0.08 0.07 0.48 -0.75 4.34 4.22 3dn7A1 ALA 120 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 3dn7A1 LEU 121 H 0.10 0.52 -0.38 -0.55 8.37 8.07 3dn7A1 LEU 121 HA 0.13 0.01 0.38 -0.75 4.35 4.12 3dn7A1 LEU 121 HB2 0.06 0.29 0.14 -0.04 1.64 2.09 3dn7A1 LEU 121 HB3 0.20 0.02 -0.07 -0.04 1.64 1.75 3dn7A1 LEU 121 HG 0.11 -0.03 -0.05 -0.04 1.64 1.64 3dn7A1 LEU 121 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.72 3dn7A1 LEU 121 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 3dn7A1 GLU 122 H 0.21 0.55 -0.30 -0.55 8.60 8.52 3dn7A1 GLU 122 HA 0.20 0.01 0.36 -0.75 4.29 4.11 3dn7A1 GLU 122 HB2 0.06 0.10 0.13 -0.04 2.09 2.34 3dn7A1 GLU 122 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.90 3dn7A1 GLU 122 HG2 0.16 0.02 0.14 -0.04 2.34 2.62 3dn7A1 GLU 122 HG3 -0.00 0.02 0.09 -0.04 2.34 2.40 3dn7A1 ARG 123 H 0.12 0.33 -0.25 -0.55 8.46 8.10 3dn7A1 ARG 123 HA 0.05 0.04 0.47 -0.75 4.34 4.14 3dn7A1 ARG 123 HB2 0.07 -0.03 0.10 -0.04 1.90 2.01 3dn7A1 ARG 123 HB3 0.10 0.15 0.13 -0.04 1.80 2.15 3dn7A1 ARG 123 HG2 0.11 0.05 -0.25 -0.04 1.67 1.53 3dn7A1 ARG 123 HG3 0.07 -0.06 0.04 -0.04 1.67 1.68 3dn7A1 ARG 123 HD2 0.07 -0.05 0.04 -0.04 3.22 3.24 3dn7A1 ARG 123 HD3 0.10 -0.02 0.06 -0.04 3.22 3.32 3dn7A1 TYR 124 H 0.18 0.21 -0.16 -0.55 8.29 7.97 3dn7A1 TYR 124 HA -0.17 0.08 0.47 -0.75 4.56 4.19 3dn7A1 TYR 124 HB2 -0.08 0.03 0.07 -0.04 3.06 3.04 3dn7A1 TYR 124 HB3 -0.16 0.09 0.15 -0.04 2.98 3.02 3dn7A1 TYR 124 HD2 -0.61 0.03 -0.03 -0.04 7.15 6.51 3dn7A1 TYR 124 HE2 -0.46 0.05 -0.15 -0.04 6.85 6.25 3dn7A1 PHE 125 H 0.16 0.60 -0.10 -0.55 8.34 8.44 3dn7A1 PHE 125 HA -0.75 -0.00 0.55 -0.75 4.62 3.67 3dn7A1 PHE 125 HB2 0.22 0.13 0.09 -0.04 3.15 3.54 3dn7A1 PHE 125 HB3 -0.09 -0.03 -0.01 -0.04 3.06 2.89 3dn7A1 PHE 125 HD2 -0.66 0.02 -0.03 -0.04 7.28 6.57 3dn7A1 PHE 125 HE2 -1.15 -0.01 -0.11 -0.04 7.38 6.08 3dn7A1 PHE 125 HZ -1.49 0.00 -0.13 -0.04 7.32 5.66 3dn7A1 ARG 126 H 0.02 0.59 -0.16 -0.55 8.46 8.36 3dn7A1 ARG 126 HA 0.05 -0.02 0.45 -0.75 4.34 4.08 3dn7A1 ARG 126 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 3dn7A1 ARG 126 HB3 0.01 0.13 0.17 -0.04 1.80 2.06 3dn7A1 ARG 126 HG2 0.03 -0.06 0.07 -0.04 1.67 1.67 3dn7A1 ARG 126 HG3 0.02 -0.01 0.02 -0.04 1.67 1.65 3dn7A1 ARG 126 HD2 0.03 -0.01 -0.38 -0.04 3.22 2.82 3dn7A1 ARG 126 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.14 3dn7A1 LEU 127 H -0.17 0.55 -0.24 -0.55 8.37 7.97 3dn7A1 LEU 127 HA -0.03 0.00 0.36 -0.75 4.35 3.93 3dn7A1 LEU 127 HB2 -0.36 0.16 0.20 -0.04 1.64 1.60 3dn7A1 LEU 127 HB3 -0.21 -0.04 0.02 -0.04 1.64 1.37 3dn7A1 LEU 127 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 3dn7A1 LEU 127 HD13 0.18 0.01 0.01 -0.04 0.93 1.10 3dn7A1 LEU 127 HD23 0.09 -0.02 0.02 -0.04 0.89 0.95 3dn7A1 VAL 128 H -0.62 0.60 0.01 -0.55 8.24 7.68 3dn7A1 VAL 128 HA -0.21 0.04 0.51 -0.75 4.13 3.72 3dn7A1 VAL 128 HB -1.06 -0.00 0.17 -0.04 2.12 1.18 3dn7A1 VAL 128 HG13 -1.20 -0.02 -0.11 -0.04 0.97 -0.41 3dn7A1 VAL 128 HG23 -1.44 0.06 0.01 -0.04 0.95 -0.46 3dn7A1 TYR 129 H -0.25 0.85 -0.09 -0.55 8.29 8.24 3dn7A1 TYR 129 HA -0.02 0.00 0.47 -0.75 4.56 4.25 3dn7A1 TYR 129 HB2 -0.06 0.14 0.12 -0.04 3.06 3.21 3dn7A1 TYR 129 HB3 -0.08 -0.06 0.03 -0.04 2.98 2.82 3dn7A1 TYR 129 HD2 -0.18 0.01 -0.07 -0.04 7.15 6.87 3dn7A1 TYR 129 HE2 -0.58 -0.03 -0.09 -0.04 6.85 6.11 3dn7A1 GLN 130 H 0.10 0.68 -0.08 -0.55 8.47 8.62 3dn7A1 GLN 130 HA 0.22 -0.01 0.55 -0.75 4.36 4.37 3dn7A1 GLN 130 HB2 0.09 0.12 0.18 -0.04 2.15 2.50 3dn7A1 GLN 130 HB3 0.08 0.09 0.21 -0.04 2.02 2.36 3dn7A1 GLN 130 HG2 0.09 -0.05 -0.12 -0.04 2.40 2.28 3dn7A1 GLN 130 HG3 0.11 -0.04 0.06 -0.04 2.39 2.47 3dn7A1 GLN 130 HE21 0.06 -0.00 -0.01 -0.04 6.97 6.98 3dn7A1 GLN 130 HE22 0.06 -0.02 -0.04 -0.04 7.69 7.65 3dn7A1 LYS 131 H 0.17 0.64 -0.10 -0.55 8.42 8.58 3dn7A1 LYS 131 HA 0.11 -0.00 0.46 -0.75 4.32 4.13 3dn7A1 LYS 131 HB2 0.42 0.14 0.20 -0.04 1.87 2.60 3dn7A1 LYS 131 HB3 0.07 -0.06 0.05 -0.04 1.79 1.81 3dn7A1 LYS 131 HG2 0.10 -0.06 0.05 -0.04 1.46 1.51 3dn7A1 LYS 131 HG3 0.13 0.05 0.11 -0.04 1.46 1.70 3dn7A1 LYS 131 HD2 0.34 0.03 -0.04 -0.04 1.69 1.98 3dn7A1 LYS 131 HD3 0.18 -0.04 0.01 -0.04 1.68 1.79 3dn7A1 LYS 131 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.05 3dn7A1 LYS 131 HE3 0.49 0.01 -0.03 -0.04 2.99 3.42 3dn7A1 SER 132 H 0.37 0.57 -0.10 -0.55 8.46 8.76 3dn7A1 SER 132 HA 0.33 0.02 0.54 -0.75 4.49 4.63 3dn7A1 SER 132 HB2 0.31 0.04 0.18 -0.04 3.95 4.44 3dn7A1 SER 132 HB3 0.34 -0.07 0.06 -0.04 3.93 4.22 3dn7A1 PHE 133 H 0.33 0.67 -0.13 -0.55 8.34 8.66 3dn7A1 PHE 133 HA 0.06 -0.01 0.48 -0.75 4.62 4.40 3dn7A1 PHE 133 HB2 0.05 0.04 0.17 -0.04 3.15 3.37 3dn7A1 PHE 133 HB3 0.06 0.15 0.24 -0.04 3.06 3.46 3dn7A1 PHE 133 HD2 0.03 -0.01 0.07 -0.04 7.28 7.33 3dn7A1 PHE 133 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.34 3dn7A1 PHE 133 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 3dn7A1 ALA 134 H 0.10 0.61 -0.05 -0.55 8.40 8.51 3dn7A1 ALA 134 HA -0.24 -0.01 0.41 -0.75 4.34 3.75 3dn7A1 ALA 134 HB3 -0.02 0.03 0.13 -0.04 1.41 1.50 3dn7A1 ALA 135 H 0.05 0.62 -0.11 -0.55 8.40 8.42 3dn7A1 ALA 135 HA 0.01 -0.01 0.50 -0.75 4.34 4.08 3dn7A1 ALA 135 HB3 0.04 0.02 0.15 -0.04 1.41 1.58 3dn7A1 ALA 136 H 0.11 0.52 -0.19 -0.55 8.40 8.30 3dn7A1 ALA 136 HA 0.09 0.01 0.47 -0.75 4.34 4.16 3dn7A1 ALA 136 HB3 0.19 0.01 0.14 -0.04 1.41 1.71 3dn7A1 GLN 137 H -0.06 0.64 -0.02 -0.55 8.47 8.48 3dn7A1 GLN 137 HA -0.05 -0.00 0.50 -0.75 4.36 4.05 3dn7A1 GLN 137 HB2 -0.21 0.16 0.23 -0.04 2.15 2.29 3dn7A1 GLN 137 HB3 -0.17 -0.06 0.05 -0.04 2.02 1.80 3dn7A1 GLN 137 HG2 -0.19 -0.06 0.07 -0.04 2.40 2.18 3dn7A1 GLN 137 HG3 -0.56 0.21 0.09 -0.04 2.39 2.09 3dn7A1 GLN 137 HE21 -0.27 -0.02 -0.00 -0.04 6.97 6.63 3dn7A1 GLN 137 HE22 -0.24 -0.02 0.01 -0.04 7.69 7.40 3dn7A1 LEU 138 H -0.12 0.53 -0.10 -0.55 8.37 8.13 3dn7A1 LEU 138 HA -0.44 -0.01 0.44 -0.75 4.35 3.59 3dn7A1 LEU 138 HB2 -0.10 0.13 0.22 -0.04 1.64 1.85 3dn7A1 LEU 138 HB3 -0.43 -0.05 0.03 -0.04 1.64 1.15 3dn7A1 LEU 138 HG -0.13 0.08 0.08 -0.04 1.64 1.64 3dn7A1 LEU 138 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 3dn7A1 LEU 138 HD23 -0.21 -0.02 0.03 -0.04 0.89 0.65 3dn7A1 ARG 139 H -0.04 0.70 -0.00 -0.55 8.46 8.57 3dn7A1 ARG 139 HA 0.13 -0.03 0.46 -0.75 4.34 4.15 3dn7A1 ARG 139 HB2 0.06 0.11 0.23 -0.04 1.90 2.25 3dn7A1 ARG 139 HB3 0.09 -0.01 0.01 -0.04 1.80 1.85 3dn7A1 ARG 139 HG2 0.16 -0.06 0.09 -0.04 1.67 1.82 3dn7A1 ARG 139 HG3 0.11 0.08 0.09 -0.04 1.67 1.91 3dn7A1 ARG 139 HD2 0.12 0.07 0.08 -0.04 3.22 3.45 3dn7A1 ARG 139 HD3 0.13 -0.10 0.06 -0.04 3.22 3.27 3dn7A1 SER 140 H -0.04 0.47 -0.34 -0.55 8.46 8.00 3dn7A1 SER 140 HA 0.04 -0.00 0.36 -0.75 4.49 4.14 3dn7A1 SER 140 HB2 0.02 0.05 0.17 -0.04 3.95 4.15 3dn7A1 SER 140 HB3 -0.04 0.12 0.17 -0.04 3.93 4.14 3dn7A1 LYS 141 H -0.17 0.34 -0.10 -0.55 8.42 7.93 3dn7A1 LYS 141 HA -0.03 0.02 0.57 -0.75 4.32 4.13 3dn7A1 LYS 141 HB2 -0.15 -0.05 0.13 -0.04 1.87 1.76 3dn7A1 LYS 141 HB3 -0.45 0.11 0.22 -0.04 1.79 1.64 3dn7A1 LYS 141 HG2 0.08 0.05 -0.23 -0.04 1.46 1.32 3dn7A1 LYS 141 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 3dn7A1 LYS 141 HD2 -0.08 -0.03 0.02 -0.04 1.69 1.56 3dn7A1 LYS 141 HD3 -0.10 -0.00 0.00 -0.04 1.68 1.54 3dn7A1 LYS 141 HE2 0.20 0.02 -0.03 -0.04 2.99 3.13 3dn7A1 LYS 141 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.98 3dn7A1 PHE 142 H -0.21 0.61 0.05 -0.55 8.34 8.25 3dn7A1 PHE 142 HA 0.18 0.03 0.34 -0.75 4.62 4.42 3dn7A1 PHE 142 HB2 0.11 0.00 0.10 -0.04 3.15 3.32 3dn7A1 PHE 142 HB3 0.19 -0.06 0.05 -0.04 3.06 3.20 3dn7A1 PHE 142 HD2 0.19 0.01 -0.09 -0.04 7.28 7.35 3dn7A1 PHE 142 HE2 0.08 -0.04 -0.02 -0.04 7.38 7.36 3dn7A1 PHE 142 HZ 0.03 -0.04 0.00 -0.04 7.32 7.27 3dn7A1 GLN 143 H 0.17 0.66 -0.11 -0.55 8.47 8.64 3dn7A1 GLN 143 HA 0.14 0.00 0.45 -0.75 4.36 4.20 3dn7A1 GLN 143 HB2 0.11 0.02 0.04 -0.04 2.15 2.28 3dn7A1 GLN 143 HB3 0.10 -0.09 0.02 -0.04 2.02 2.02 3dn7A1 GLN 143 HG2 0.13 0.53 0.16 -0.04 2.40 3.18 3dn7A1 GLN 143 HG3 0.11 -0.12 -0.03 -0.04 2.39 2.31 3dn7A1 GLN 143 HE21 0.12 -0.05 -0.00 -0.04 6.97 7.00 3dn7A1 GLN 143 HE22 0.12 -0.01 0.02 -0.04 7.69 7.78 3dn7A1 HIS 144 H 0.15 0.32 -0.28 -0.55 8.41 8.06 3dn7A1 HIS 144 HA 0.00 -0.03 0.33 -0.75 4.63 4.17 3dn7A1 HIS 144 HB2 -0.00 -0.03 0.14 -0.04 3.26 3.33 3dn7A1 HIS 144 HB3 -0.03 0.20 0.20 -0.04 3.20 3.53 3dn7A1 HIS 144 HD2 -0.07 0.03 0.03 -0.04 6.97 6.92 3dn7A1 HIS 144 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.67 3dn7A1 TYR 146 HA 0.01 -0.09 0.12 -0.75 4.56 3.85 3dn7A1 TYR 146 HB2 0.01 0.03 0.08 -0.04 3.06 3.15 3dn7A1 TYR 146 HB3 -0.02 -0.08 0.04 -0.04 2.98 2.88 3dn7A1 TYR 146 HD2 0.06 -0.01 0.04 -0.04 7.15 7.20 3dn7A1 TYR 146 HE2 0.12 -0.03 -0.02 -0.04 6.85 6.87