============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 3 1.040 1.137 1.578 13.678 -99.200 -91.000 TRP6 3 1.020 0.167 -0.444 14.431 -99.200 -91.000 TYR 10 0.840 4.129 -12.561 -3.778 -99.200 -91.000 PHE 14 1.000 -0.186 -9.336 -12.248 -99.200 -91.000 TYR 22 0.840 6.116 -5.523 11.616 -99.200 -91.000 TRP 26 1.040 7.543 -5.382 19.541 -99.200 -91.000 TRP6 26 1.020 8.274 -6.042 17.392 -99.200 -91.000 TYR 29 0.840 -4.764 -3.439 15.292 -99.200 -91.000 HIS 34 0.900 -4.447 -2.495 -1.481 -99.200 -91.000 TYR 35 0.840 -2.434 -1.386 3.209 -99.200 -91.000 PHE 38 1.000 -5.572 -1.327 8.769 -99.200 -91.000 PHE 50 1.000 -3.461 -12.276 7.461 -99.200 -91.000 TYR 56 0.840 10.335 -15.216 12.961 -99.200 -91.000 TYR 60 0.840 12.424 -16.216 16.835 -99.200 -91.000 HIS 61 0.900 10.402 -8.005 20.400 -99.200 -91.000 TYR 67 0.840 7.488 -11.267 5.309 -99.200 -91.000 TRP 78 1.040 8.388 -6.554 -7.387 -99.200 -91.000 TRP6 78 1.020 7.570 -4.895 -5.914 -99.200 -91.000 PHE 99 1.000 0.017 1.033 7.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da7A1 ARG 4 HA -0.21 -0.17 0.25 -0.75 4.34 3.45 3da7A1 ARG 4 HB2 -0.11 0.31 0.08 -0.04 1.90 2.14 3da7A1 ARG 4 HB3 -0.40 -0.03 -0.14 -0.04 1.80 1.18 3da7A1 ARG 4 HG2 -0.28 -0.17 0.04 -0.04 1.67 1.21 3da7A1 ARG 4 HG3 -0.14 0.07 0.03 -0.04 1.67 1.59 3da7A1 ARG 4 HD2 -0.46 -0.17 -0.03 -0.04 3.22 2.52 3da7A1 ARG 4 HD3 -0.17 -0.01 -0.02 -0.04 3.22 2.97 3da7A1 THR 5 H -0.28 0.02 0.17 -0.55 8.28 7.64 3da7A1 THR 5 HA -0.07 0.22 0.88 -0.75 4.39 4.67 3da7A1 THR 5 HB -0.09 0.03 0.13 -0.04 4.32 4.34 3da7A1 THR 5 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.09 3da7A1 TRP 6 H 0.11 0.23 0.24 -0.55 7.97 8.01 3da7A1 TRP 6 HA -0.20 0.27 1.00 -0.75 4.62 4.94 3da7A1 TRP 6 HB2 0.07 0.23 0.07 -0.04 3.23 3.55 3da7A1 TRP 6 HB3 0.08 -0.04 0.00 -0.04 3.23 3.22 3da7A1 TRP 6 HD1 -0.09 0.03 -0.28 -0.04 7.22 6.84 3da7A1 TRP 6 HE1 -0.11 0.47 -0.24 -0.04 10.20 10.28 3da7A1 TRP 6 HE3 -0.09 0.01 -0.40 -0.04 7.59 7.07 3da7A1 TRP 6 HZ2 -0.11 0.10 -0.11 -0.04 7.44 7.28 3da7A1 TRP 6 HZ3 0.13 0.12 -0.45 -0.04 7.13 6.89 3da7A1 TRP 6 HH2 0.14 -0.04 -0.21 -0.04 7.19 7.04 3da7A1 ARG 7 H -0.17 0.60 0.38 -0.55 8.46 8.72 3da7A1 ARG 7 HA -0.03 0.17 0.73 -0.75 4.34 4.46 3da7A1 ARG 7 HB2 -1.18 0.02 -0.04 -0.04 1.90 0.66 3da7A1 ARG 7 HB3 -0.29 -0.07 -0.08 -0.04 1.80 1.32 3da7A1 ARG 7 HG2 -0.08 -0.02 -0.13 -0.04 1.67 1.39 3da7A1 ARG 7 HG3 -0.22 -0.04 -0.44 -0.04 1.67 0.92 3da7A1 ARG 7 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.04 3da7A1 ARG 7 HD3 0.01 0.18 -0.09 -0.04 3.22 3.28 3da7A1 GLU 8 H -0.02 0.46 0.20 -0.55 8.60 8.70 3da7A1 GLU 8 HA 0.02 0.36 1.11 -0.75 4.29 5.03 3da7A1 GLU 8 HB2 0.04 0.03 0.01 -0.04 2.09 2.13 3da7A1 GLU 8 HB3 -0.24 -0.03 -0.14 -0.04 1.99 1.54 3da7A1 GLU 8 HG2 0.13 0.13 -0.08 -0.04 2.34 2.47 3da7A1 GLU 8 HG3 0.11 -0.10 -0.13 -0.04 2.34 2.17 3da7A1 ALA 9 H 0.13 0.65 0.39 -0.55 8.40 9.02 3da7A1 ALA 9 HA 0.04 0.03 0.66 -0.75 4.34 4.32 3da7A1 ALA 9 HB3 -0.33 0.03 0.09 -0.04 1.41 1.16 3da7A1 ASP 10 H 0.15 0.70 0.35 -0.55 8.40 9.05 3da7A1 ASP 10 HA 0.08 0.19 0.73 -0.75 4.63 4.88 3da7A1 ASP 10 HB2 0.06 0.04 0.21 -0.04 2.71 2.99 3da7A1 ASP 10 HB3 0.06 -0.00 0.04 -0.04 2.70 2.76 3da7A1 ILE 11 H 0.03 0.52 0.13 -0.55 8.25 8.38 3da7A1 ILE 11 HA -0.05 0.21 0.88 -0.75 4.18 4.46 3da7A1 ILE 11 HB -0.44 -0.04 -0.15 -0.04 1.89 1.22 3da7A1 ILE 11 HG12 -0.01 0.03 -0.45 -0.04 1.49 1.02 3da7A1 ILE 11 HG13 -0.32 -0.02 -0.24 -0.04 1.21 0.59 3da7A1 ILE 11 HG23 -1.00 -0.01 -0.15 -0.04 0.93 -0.27 3da7A1 ILE 11 HD13 -0.08 0.03 -0.11 -0.04 0.88 0.67 3da7A1 ASN 12 H -0.12 0.16 0.08 -0.55 8.53 8.10 3da7A1 ASN 12 HA -0.07 0.06 0.28 -0.75 4.76 4.27 3da7A1 ASN 12 HB2 -0.04 0.15 -0.09 -0.04 2.88 2.85 3da7A1 ASN 12 HB3 -0.03 0.04 0.21 -0.04 2.79 2.97 3da7A1 ASN 12 HD21 -0.03 -0.08 -0.02 -0.04 7.03 6.86 3da7A1 ASN 12 HD22 0.01 0.06 -0.08 -0.04 7.74 7.68 3da7A1 TYR 13 H 0.07 0.06 -0.36 -0.55 8.29 7.52 3da7A1 TYR 13 HA -0.03 0.15 0.85 -0.75 4.56 4.78 3da7A1 TYR 13 HB2 -0.02 -0.05 -0.07 -0.04 3.06 2.88 3da7A1 TYR 13 HB3 -0.07 0.01 -0.02 -0.04 2.98 2.86 3da7A1 TYR 13 HD2 -0.04 0.04 -0.14 -0.04 7.15 6.97 3da7A1 TYR 13 HE2 -0.02 0.18 -0.42 -0.04 6.85 6.55 3da7A1 THR 14 H -0.60 0.13 0.13 -0.55 8.28 7.39 3da7A1 THR 14 HA -0.28 0.22 0.88 -0.75 4.39 4.46 3da7A1 THR 14 HB -0.23 -0.04 0.14 -0.04 4.32 4.16 3da7A1 THR 14 HG23 -0.13 0.00 -0.04 -0.04 1.22 1.00 3da7A1 SER 15 H -0.46 0.23 0.23 -0.55 8.46 7.92 3da7A1 SER 15 HA -0.32 0.08 0.55 -0.75 4.49 4.04 3da7A1 SER 15 HB2 -0.11 -0.04 0.16 -0.04 3.95 3.91 3da7A1 SER 15 HB3 -0.16 0.10 -0.18 -0.04 3.93 3.64 3da7A1 GLY 16 H -0.04 0.08 0.20 -0.55 8.43 8.12 3da7A1 GLY 16 HA2 -0.21 0.15 0.45 -0.51 4.01 3.89 3da7A1 GLY 16 HA3 -0.12 0.07 0.61 -0.51 4.01 4.06 3da7A1 PHE 17 H -0.14 0.10 0.24 -0.55 8.34 7.98 3da7A1 PHE 17 HA 0.18 0.02 0.69 -0.75 4.62 4.76 3da7A1 PHE 17 HB2 0.07 0.00 0.11 -0.04 3.15 3.30 3da7A1 PHE 17 HB3 0.08 0.01 0.13 -0.04 3.06 3.24 3da7A1 PHE 17 HD2 0.05 0.03 0.05 -0.04 7.28 7.37 3da7A1 PHE 17 HE2 0.02 0.32 0.00 -0.04 7.38 7.68 3da7A1 PHE 17 HZ 0.02 -0.03 0.06 -0.04 7.32 7.33 3da7A1 ARG 18 H 0.34 0.05 0.16 -0.55 8.46 8.45 3da7A1 ARG 18 HA 0.29 0.06 0.46 -0.75 4.34 4.39 3da7A1 ARG 18 HB2 0.20 -0.02 0.10 -0.04 1.90 2.15 3da7A1 ARG 18 HB3 0.12 0.09 0.08 -0.04 1.80 2.04 3da7A1 ARG 18 HG2 -0.20 -0.01 0.04 -0.04 1.67 1.46 3da7A1 ARG 18 HG3 0.17 -0.02 0.04 -0.04 1.67 1.82 3da7A1 ARG 18 HD2 0.29 -0.04 0.00 -0.04 3.22 3.43 3da7A1 ARG 18 HD3 0.36 0.01 0.02 -0.04 3.22 3.56 3da7A1 ASN 19 H 0.15 0.06 0.15 -0.55 8.53 8.35 3da7A1 ASN 19 HA 0.06 0.25 0.81 -0.75 4.76 5.13 3da7A1 ASN 19 HB2 0.06 -0.11 0.22 -0.04 2.88 3.00 3da7A1 ASN 19 HB3 0.11 0.13 0.05 -0.04 2.79 3.03 3da7A1 ASN 19 HD21 0.08 0.51 -0.06 -0.04 7.03 7.51 3da7A1 ASN 19 HD22 0.08 0.12 -0.03 -0.04 7.74 7.86 3da7A1 SER 20 H 0.02 0.17 0.16 -0.55 8.46 8.26 3da7A1 SER 20 HA -0.04 0.23 0.60 -0.75 4.49 4.53 3da7A1 SER 20 HB2 -0.00 -0.17 -0.02 -0.04 3.95 3.71 3da7A1 SER 20 HB3 -0.08 0.08 -0.02 -0.04 3.93 3.86 3da7A1 ASP 21 H 0.06 0.08 -0.09 -0.55 8.40 7.90 3da7A1 ASP 21 HA 0.12 0.26 0.86 -0.75 4.63 5.12 3da7A1 ASP 21 HB2 0.06 0.21 0.15 -0.04 2.71 3.09 3da7A1 ASP 21 HB3 0.32 -0.04 0.04 -0.04 2.70 2.98 3da7A1 ARG 22 H 0.18 0.65 0.50 -0.55 8.46 9.25 3da7A1 ARG 22 HA 0.10 0.23 1.02 -0.75 4.34 4.93 3da7A1 ARG 22 HB2 -0.06 -0.12 -0.05 -0.04 1.90 1.63 3da7A1 ARG 22 HB3 0.05 0.08 -0.02 -0.04 1.80 1.87 3da7A1 ARG 22 HG2 -0.17 -0.06 -0.75 -0.04 1.67 0.65 3da7A1 ARG 22 HG3 -0.61 -0.05 -0.20 -0.04 1.67 0.78 3da7A1 ARG 22 HD2 0.12 -0.05 -0.21 -0.04 3.22 3.04 3da7A1 ARG 22 HD3 0.06 0.13 -0.07 -0.04 3.22 3.31 3da7A1 ILE 23 H 0.16 0.72 0.36 -0.55 8.25 8.94 3da7A1 ILE 23 HA 0.31 0.24 1.12 -0.75 4.18 5.10 3da7A1 ILE 23 HB 0.26 -0.08 0.05 -0.04 1.89 2.08 3da7A1 ILE 23 HG12 0.27 0.01 -0.14 -0.04 1.49 1.59 3da7A1 ILE 23 HG13 0.30 0.21 0.16 -0.04 1.21 1.83 3da7A1 ILE 23 HG23 0.14 0.03 -0.02 -0.04 0.93 1.05 3da7A1 ILE 23 HD13 0.22 -0.04 -0.03 -0.04 0.88 1.00 3da7A1 LEU 24 H 0.28 0.88 0.36 -0.55 8.37 9.34 3da7A1 LEU 24 HA 0.11 0.30 1.12 -0.75 4.35 5.13 3da7A1 LEU 24 HB2 0.05 -0.10 0.03 -0.04 1.64 1.58 3da7A1 LEU 24 HB3 -0.17 0.06 -0.04 -0.04 1.64 1.45 3da7A1 LEU 24 HG -0.44 -0.02 -0.18 -0.04 1.64 0.96 3da7A1 LEU 24 HD13 -0.58 0.03 -0.18 -0.04 0.93 0.17 3da7A1 LEU 24 HD23 0.26 -0.05 -0.43 -0.04 0.89 0.63 3da7A1 TYR 25 H 0.04 0.56 0.31 -0.55 8.29 8.65 3da7A1 TYR 25 HA 0.28 0.40 1.19 -0.75 4.56 5.67 3da7A1 TYR 25 HB2 0.08 0.12 0.01 -0.04 3.06 3.23 3da7A1 TYR 25 HB3 0.20 -0.05 -0.14 -0.04 2.98 2.94 3da7A1 TYR 25 HD2 -0.07 0.04 -0.27 -0.04 7.15 6.81 3da7A1 TYR 25 HE2 0.00 -0.01 -0.27 -0.04 6.85 6.53 3da7A1 SER 26 H -0.32 0.52 0.31 -0.55 8.46 8.41 3da7A1 SER 26 HA -0.95 0.33 1.01 -0.75 4.49 4.12 3da7A1 SER 26 HB2 -1.26 0.08 0.17 -0.04 3.95 2.90 3da7A1 SER 26 HB3 -2.82 0.04 0.00 -0.04 3.93 1.12 3da7A1 SER 27 H -0.68 0.42 0.29 -0.55 8.46 7.93 3da7A1 SER 27 HA -0.80 0.15 0.48 -0.75 4.49 3.56 3da7A1 SER 27 HB2 -0.28 0.07 0.12 -0.04 3.95 3.82 3da7A1 SER 27 HB3 -0.34 0.00 0.14 -0.04 3.93 3.69 3da7A1 ASP 28 H -0.52 0.01 -0.23 -0.55 8.40 7.11 3da7A1 ASP 28 HA -0.11 0.27 0.84 -0.75 4.63 4.88 3da7A1 ASP 28 HB2 -0.04 0.04 0.16 -0.04 2.71 2.83 3da7A1 ASP 28 HB3 -0.12 0.04 0.02 -0.04 2.70 2.60 3da7A1 TRP 29 H -0.83 0.34 -0.48 -0.55 7.97 6.46 3da7A1 TRP 29 HA -0.06 0.10 0.26 -0.75 4.62 4.16 3da7A1 TRP 29 HB2 -0.08 0.10 -0.20 -0.04 3.23 3.01 3da7A1 TRP 29 HB3 -0.07 -0.03 0.05 -0.04 3.23 3.14 3da7A1 TRP 29 HD1 -0.17 -0.02 -0.24 -0.04 7.22 6.75 3da7A1 TRP 29 HE1 -0.32 0.01 -0.02 -0.04 10.20 9.83 3da7A1 TRP 29 HE3 -0.04 -0.09 -0.13 -0.04 7.59 7.28 3da7A1 TRP 29 HZ2 -0.13 0.03 0.01 -0.04 7.44 7.31 3da7A1 TRP 29 HZ3 -0.09 -0.13 -0.18 -0.04 7.13 6.69 3da7A1 TRP 29 HH2 0.04 0.08 -0.32 -0.04 7.19 6.95 3da7A1 LEU 30 H -0.17 -0.07 -0.24 -0.55 8.37 7.34 3da7A1 LEU 30 HA 0.13 0.17 0.77 -0.75 4.35 4.66 3da7A1 LEU 30 HB2 -0.18 -0.10 0.07 -0.04 1.64 1.38 3da7A1 LEU 30 HB3 0.50 -0.00 -0.07 -0.04 1.64 2.03 3da7A1 LEU 30 HG 0.27 -0.00 0.03 -0.04 1.64 1.89 3da7A1 LEU 30 HD13 0.06 0.04 -0.05 -0.04 0.93 0.94 3da7A1 LEU 30 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.90 3da7A1 ILE 31 H 0.16 0.26 0.20 -0.55 8.25 8.31 3da7A1 ILE 31 HA 0.45 0.39 1.17 -0.75 4.18 5.44 3da7A1 ILE 31 HB 0.16 -0.02 0.12 -0.04 1.89 2.11 3da7A1 ILE 31 HG12 0.34 0.05 -0.22 -0.04 1.49 1.62 3da7A1 ILE 31 HG13 0.25 0.11 -0.66 -0.04 1.21 0.87 3da7A1 ILE 31 HG23 0.25 -0.03 -0.04 -0.04 0.93 1.07 3da7A1 ILE 31 HD13 0.23 -0.02 -0.04 -0.04 0.88 1.01 3da7A1 TYR 32 H 0.47 0.86 0.46 -0.55 8.29 9.53 3da7A1 TYR 32 HA 0.12 0.16 1.10 -0.75 4.56 5.19 3da7A1 TYR 32 HB2 0.00 -0.02 -0.03 -0.04 3.06 2.98 3da7A1 TYR 32 HB3 0.14 -0.03 -0.02 -0.04 2.98 3.02 3da7A1 TYR 32 HD2 0.25 -0.07 -0.47 -0.04 7.15 6.81 3da7A1 TYR 32 HE2 0.19 0.03 -0.11 -0.04 6.85 6.91 3da7A1 LYS 33 H 0.19 0.59 0.41 -0.55 8.42 9.06 3da7A1 LYS 33 HA 0.17 0.28 1.10 -0.75 4.32 5.12 3da7A1 LYS 33 HB2 -0.54 0.04 0.15 -0.04 1.87 1.48 3da7A1 LYS 33 HB3 -0.12 -0.03 -0.10 -0.04 1.79 1.50 3da7A1 LYS 33 HG2 -0.19 -0.01 0.03 -0.04 1.46 1.25 3da7A1 LYS 33 HG3 -0.54 -0.05 -0.30 -0.04 1.46 0.54 3da7A1 LYS 33 HD2 -1.20 -0.08 -0.08 -0.04 1.69 0.29 3da7A1 LYS 33 HD3 -0.28 0.04 -0.12 -0.04 1.68 1.27 3da7A1 LYS 33 HE2 -0.20 0.05 -0.09 -0.04 2.99 2.71 3da7A1 LYS 33 HE3 -0.40 -0.02 -0.11 -0.04 2.99 2.42 3da7A1 THR 34 H 0.04 0.65 0.43 -0.55 8.28 8.85 3da7A1 THR 34 HA -0.19 0.24 0.85 -0.75 4.39 4.53 3da7A1 THR 34 HB -0.67 0.13 0.01 -0.04 4.32 3.75 3da7A1 THR 34 HG23 -0.33 0.04 0.04 -0.04 1.22 0.92 3da7A1 THR 35 H -0.13 0.22 0.16 -0.55 8.28 7.98 3da7A1 THR 35 HA 0.05 0.16 0.86 -0.75 4.39 4.71 3da7A1 THR 35 HB 0.03 0.03 0.15 -0.04 4.32 4.50 3da7A1 THR 35 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.97 3da7A1 ASP 36 H -0.13 -0.01 0.05 -0.55 8.40 7.76 3da7A1 ASP 36 HA -0.02 0.28 0.84 -0.75 4.63 4.98 3da7A1 ASP 36 HB2 -0.03 0.10 0.19 -0.04 2.71 2.93 3da7A1 ASP 36 HB3 -0.04 0.08 -0.02 -0.04 2.70 2.68 3da7A1 HIS 37 H -0.07 0.47 -0.10 -0.55 8.41 8.16 3da7A1 HIS 37 HA -0.41 0.12 0.32 -0.75 4.63 3.91 3da7A1 HIS 37 HB2 -0.05 -0.05 -0.18 -0.04 3.26 2.95 3da7A1 HIS 37 HB3 -0.01 0.12 0.05 -0.04 3.20 3.31 3da7A1 HIS 37 HD2 -0.14 0.03 -0.04 -0.04 6.97 6.78 3da7A1 HIS 37 HE1 0.12 -0.01 -0.04 -0.04 7.75 7.78 3da7A1 TYR 38 H -0.45 0.00 -0.11 -0.55 8.29 7.18 3da7A1 TYR 38 HA -0.70 -0.01 0.14 -0.75 4.56 3.24 3da7A1 TYR 38 HB2 -0.11 0.24 -0.07 -0.04 3.06 3.08 3da7A1 TYR 38 HB3 0.14 -0.06 0.03 -0.04 2.98 3.05 3da7A1 TYR 38 HD2 -0.17 0.09 -0.21 -0.04 7.15 6.82 3da7A1 TYR 38 HE2 -0.20 0.02 -0.13 -0.04 6.85 6.49 3da7A1 GLN 39 H -0.13 0.26 -0.65 -0.55 8.47 7.41 3da7A1 GLN 39 HA -0.02 0.10 0.52 -0.75 4.36 4.20 3da7A1 GLN 39 HB2 -0.05 0.16 0.14 -0.04 2.15 2.35 3da7A1 GLN 39 HB3 -0.05 -0.04 -0.03 -0.04 2.02 1.86 3da7A1 GLN 39 HG2 0.01 0.07 0.04 -0.04 2.40 2.49 3da7A1 GLN 39 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.35 3da7A1 GLN 39 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 3da7A1 GLN 39 HE22 0.02 0.02 0.01 -0.04 7.69 7.69 3da7A1 THR 40 H -0.24 -0.00 -0.03 -0.55 8.28 7.46 3da7A1 THR 40 HA -0.05 0.28 0.81 -0.75 4.39 4.68 3da7A1 THR 40 HB -0.02 0.09 0.01 -0.04 4.32 4.35 3da7A1 THR 40 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.00 3da7A1 PHE 41 H 0.17 0.30 0.13 -0.55 8.34 8.38 3da7A1 PHE 41 HA 0.02 0.30 1.01 -0.75 4.62 5.19 3da7A1 PHE 41 HB2 -0.05 0.07 -0.08 -0.04 3.15 3.05 3da7A1 PHE 41 HB3 0.08 -0.02 -0.11 -0.04 3.06 2.98 3da7A1 PHE 41 HD2 -0.06 0.03 -0.28 -0.04 7.28 6.93 3da7A1 PHE 41 HE2 -0.03 0.03 -0.18 -0.04 7.38 7.16 3da7A1 PHE 41 HZ 0.29 -0.03 -0.11 -0.04 7.32 7.42 3da7A1 THR 42 H 0.18 0.57 0.37 -0.55 8.28 8.85 3da7A1 THR 42 HA 0.14 0.19 0.87 -0.75 4.39 4.84 3da7A1 THR 42 HB -0.04 -0.07 0.05 -0.04 4.32 4.22 3da7A1 THR 42 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.13 3da7A1 LYS 43 H -0.07 0.00 0.13 -0.55 8.42 7.93 3da7A1 LYS 43 HA -0.90 0.12 0.65 -0.75 4.32 3.44 3da7A1 LYS 43 HB2 -0.19 -0.00 -0.02 -0.04 1.87 1.61 3da7A1 LYS 43 HB3 -0.54 0.09 0.08 -0.04 1.79 1.38 3da7A1 LYS 43 HG2 -0.07 0.05 0.05 -0.04 1.46 1.45 3da7A1 LYS 43 HG3 -0.33 0.03 0.02 -0.04 1.46 1.14 3da7A1 LYS 43 HD2 0.12 -0.11 0.12 -0.04 1.69 1.78 3da7A1 LYS 43 HD3 -0.05 0.00 0.27 -0.04 1.68 1.87 3da7A1 LYS 43 HE2 0.06 0.04 0.06 -0.04 2.99 3.11 3da7A1 LYS 43 HE3 0.16 0.08 0.06 -0.04 2.99 3.24 3da7A1 ILE 44 H -0.13 0.60 0.35 -0.55 8.25 8.52 3da7A1 ILE 44 HA -0.03 -0.02 0.58 -0.75 4.18 3.96 3da7A1 ILE 44 HB 0.05 0.09 0.14 -0.04 1.89 2.13 3da7A1 ILE 44 HG12 0.09 0.01 -0.27 -0.04 1.49 1.27 3da7A1 ILE 44 HG13 0.15 0.01 -0.13 -0.04 1.21 1.19 3da7A1 ILE 44 HG23 0.06 -0.03 -0.17 -0.04 0.93 0.74 3da7A1 ILE 44 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.67 3da7A1 ARG 45 H -0.02 0.19 0.05 -0.55 8.46 8.13 3da7A1 ARG 45 HA -0.01 0.19 0.88 -0.75 4.34 4.64 3da7A1 ARG 45 HB2 -0.01 0.04 0.09 -0.04 1.90 1.98 3da7A1 ARG 45 HB3 -0.04 0.00 -0.16 -0.04 1.80 1.56 3da7A1 ARG 45 HG2 -0.01 -0.06 0.24 -0.04 1.67 1.80 3da7A1 ARG 45 HG3 -0.00 0.03 0.05 -0.04 1.67 1.70 3da7A1 ARG 45 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 3da7A1 ARG 45 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 3da7A1 CYS 46 H 0.02 0.17 -0.07 -0.55 8.50 8.07 3da7A1 CYS 46 HA 0.02 0.01 -0.02 -0.75 4.58 3.84 3da7A1 CYS 46 HB2 0.04 -0.01 -0.06 -0.04 2.97 2.90 3da7A1 CYS 46 HB3 0.02 0.10 -0.10 -0.04 2.97 2.95 3da7A1 ALA 47 H 0.02 0.14 -0.14 -0.55 8.40 7.87 3da7A1 ALA 47 HA 0.01 0.16 0.30 -0.75 4.34 4.06 3da7A1 ALA 47 HB3 0.01 0.06 -0.03 -0.04 1.41 1.42 3da7A1 GLN 48 H 0.02 0.16 0.14 -0.55 8.47 8.24 3da7A1 GLN 48 HA 0.02 0.23 0.98 -0.75 4.36 4.83 3da7A1 GLN 48 HB2 0.01 0.04 0.02 -0.04 2.15 2.17 3da7A1 GLN 48 HB3 0.02 -0.05 0.07 -0.04 2.02 2.02 3da7A1 GLN 48 HG2 0.02 0.02 -0.17 -0.04 2.40 2.23 3da7A1 GLN 48 HG3 0.01 0.06 0.03 -0.04 2.39 2.45 3da7A1 GLN 48 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 3da7A1 GLN 48 HE22 0.01 0.04 -0.06 -0.04 7.69 7.64 3da7A1 VAL 49 H 0.02 0.25 0.04 -0.55 8.24 8.00 3da7A1 VAL 49 HA 0.04 -0.03 0.48 -0.75 4.13 3.87 3da7A1 VAL 49 HB 0.03 0.04 0.16 -0.04 2.12 2.31 3da7A1 VAL 49 HG13 0.05 -0.00 -0.17 -0.04 0.97 0.81 3da7A1 VAL 49 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 3da7A1 ILE 50 H 0.04 0.22 0.22 -0.55 8.25 8.19 3da7A1 ILE 50 HA 0.03 0.24 0.80 -0.75 4.18 4.49 3da7A1 ILE 50 HB 0.04 -0.05 0.13 -0.04 1.89 1.97 3da7A1 ILE 50 HG12 0.02 0.05 -0.07 -0.04 1.49 1.45 3da7A1 ILE 50 HG13 0.02 -0.08 -0.35 -0.04 1.21 0.76 3da7A1 ILE 50 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.79 3da7A1 ILE 50 HD13 0.02 0.01 -0.01 -0.04 0.88 0.85 3da7A1 ASN 51 H 0.07 -0.00 0.17 -0.55 8.53 8.22 3da7A1 ASN 51 HA 0.04 0.38 0.94 -0.75 4.76 5.37 3da7A1 ASN 51 HB2 0.09 0.08 0.15 -0.04 2.88 3.15 3da7A1 ASN 51 HB3 0.08 0.08 0.06 -0.04 2.79 2.97 3da7A1 ASN 51 HD21 0.26 0.01 -0.03 -0.04 7.03 7.23 3da7A1 ASN 51 HD22 0.12 0.08 0.08 -0.04 7.74 7.98 3da7A1 THR 52 H 0.02 0.21 0.17 -0.55 8.28 8.13 3da7A1 THR 52 HA 0.01 0.16 0.27 -0.75 4.39 4.07 3da7A1 THR 52 HB -0.07 0.09 0.10 -0.04 4.32 4.40 3da7A1 THR 52 HG23 -0.04 0.04 0.07 -0.04 1.22 1.25 3da7A1 PHE 53 H 0.08 0.09 -0.08 -0.55 8.34 7.88 3da7A1 PHE 53 HA 0.07 0.13 0.52 -0.75 4.62 4.58 3da7A1 PHE 53 HB2 0.04 -0.07 0.03 -0.04 3.15 3.11 3da7A1 PHE 53 HB3 0.05 0.09 -0.10 -0.04 3.06 3.06 3da7A1 PHE 53 HD2 0.05 0.00 -0.01 -0.04 7.28 7.28 3da7A1 PHE 53 HE2 0.03 0.12 -0.12 -0.04 7.38 7.37 3da7A1 PHE 53 HZ 0.01 0.01 0.00 -0.04 7.32 7.31 3da7A1 ASP 54 H 0.19 0.04 -0.28 -0.55 8.40 7.80 3da7A1 ASP 54 HA 0.11 0.07 0.36 -0.75 4.63 4.43 3da7A1 ASP 54 HB2 0.08 0.18 0.13 -0.04 2.71 3.06 3da7A1 ASP 54 HB3 0.07 0.03 -0.03 -0.04 2.70 2.73 3da7A1 GLY 55 H 0.08 0.43 -0.12 -0.55 8.43 8.27 3da7A1 GLY 55 HA2 0.08 0.06 0.28 -0.51 4.01 3.91 3da7A1 GLY 55 HA3 0.06 0.06 0.24 -0.51 4.01 3.86 3da7A1 VAL 56 H 0.08 0.50 -0.19 -0.55 8.24 8.08 3da7A1 VAL 56 HA 0.10 0.07 0.40 -0.75 4.13 3.95 3da7A1 VAL 56 HB 0.08 0.03 0.12 -0.04 2.12 2.31 3da7A1 VAL 56 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.88 3da7A1 VAL 56 HG23 0.07 0.04 0.05 -0.04 0.95 1.06 3da7A1 ALA 57 H 0.13 0.48 -0.14 -0.55 8.40 8.33 3da7A1 ALA 57 HA 0.12 0.04 0.48 -0.75 4.34 4.23 3da7A1 ALA 57 HB3 0.13 0.01 0.06 -0.04 1.41 1.57 3da7A1 ASP 58 H 0.10 0.51 -0.21 -0.55 8.40 8.26 3da7A1 ASP 58 HA 0.04 0.08 0.53 -0.75 4.63 4.52 3da7A1 ASP 58 HB2 0.05 -0.03 0.05 -0.04 2.71 2.74 3da7A1 ASP 58 HB3 0.08 0.09 0.03 -0.04 2.70 2.86 3da7A1 TYR 59 H 0.21 0.29 -0.27 -0.55 8.29 7.97 3da7A1 TYR 59 HA 0.16 0.06 0.59 -0.75 4.56 4.61 3da7A1 TYR 59 HB2 0.08 0.05 0.15 -0.04 3.06 3.30 3da7A1 TYR 59 HB3 0.06 0.11 0.20 -0.04 2.98 3.31 3da7A1 TYR 59 HD2 0.07 0.11 -0.14 -0.04 7.15 7.14 3da7A1 TYR 59 HE2 -0.14 0.06 -0.28 -0.04 6.85 6.45 3da7A1 LEU 60 H 0.18 0.57 -0.07 -0.55 8.37 8.51 3da7A1 LEU 60 HA 0.11 0.07 0.34 -0.75 4.35 4.11 3da7A1 LEU 60 HB2 0.10 0.08 0.17 -0.04 1.64 1.95 3da7A1 LEU 60 HB3 0.20 -0.01 -0.09 -0.04 1.64 1.70 3da7A1 LEU 60 HG 0.00 0.07 0.01 -0.04 1.64 1.68 3da7A1 LEU 60 HD13 -0.22 -0.04 -0.17 -0.04 0.93 0.46 3da7A1 LEU 60 HD23 -0.25 -0.01 -0.31 -0.04 0.89 0.28 3da7A1 GLN 61 H 0.00 0.39 -0.29 -0.55 8.47 8.02 3da7A1 GLN 61 HA -0.22 0.07 0.42 -0.75 4.36 3.87 3da7A1 GLN 61 HB2 -0.03 0.02 0.10 -0.04 2.15 2.19 3da7A1 GLN 61 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.91 3da7A1 GLN 61 HG2 0.08 0.14 0.07 -0.04 2.40 2.65 3da7A1 GLN 61 HG3 0.04 -0.09 0.01 -0.04 2.39 2.31 3da7A1 GLN 61 HE21 0.26 0.39 0.18 -0.04 6.97 7.76 3da7A1 GLN 61 HE22 0.17 -0.14 0.01 -0.04 7.69 7.70 3da7A1 THR 62 H -0.18 0.25 -0.43 -0.55 8.28 7.37 3da7A1 THR 62 HA -0.37 0.06 0.51 -0.75 4.39 3.84 3da7A1 THR 62 HB -0.59 0.04 0.19 -0.04 4.32 3.91 3da7A1 THR 62 HG23 -0.78 -0.03 -0.03 -0.04 1.22 0.34 3da7A1 TYR 63 H -0.25 0.54 0.05 -0.55 8.29 8.08 3da7A1 TYR 63 HA -0.29 0.18 0.78 -0.75 4.56 4.48 3da7A1 TYR 63 HB2 -0.52 0.06 -0.04 -0.04 3.06 2.52 3da7A1 TYR 63 HB3 -0.20 -0.04 -0.02 -0.04 2.98 2.68 3da7A1 TYR 63 HD2 -0.80 0.07 0.02 -0.04 7.15 6.39 3da7A1 TYR 63 HE2 -0.24 -0.03 -0.02 -0.04 6.85 6.51 3da7A1 HIS 64 H -0.17 0.38 0.00 -0.55 8.41 8.07 3da7A1 HIS 64 HA -1.19 0.13 0.35 -0.75 4.63 3.16 3da7A1 HIS 64 HB2 -0.20 0.19 -0.27 -0.04 3.26 2.95 3da7A1 HIS 64 HB3 -0.05 -0.09 0.20 -0.04 3.20 3.21 3da7A1 HIS 64 HD2 -0.97 0.19 -0.09 -0.04 6.97 6.05 3da7A1 HIS 64 HE1 -0.25 -0.06 -0.03 -0.04 7.75 7.36 3da7A1 LYS 65 H 0.14 0.29 -0.02 -0.55 8.42 8.28 3da7A1 LYS 65 HA 0.27 0.02 0.43 -0.75 4.32 4.29 3da7A1 LYS 65 HB2 0.17 -0.06 0.06 -0.04 1.87 2.00 3da7A1 LYS 65 HB3 0.19 0.19 -0.32 -0.04 1.79 1.81 3da7A1 LYS 65 HG2 0.24 -0.11 -0.38 -0.04 1.46 1.17 3da7A1 LYS 65 HG3 0.29 0.22 -0.49 -0.04 1.46 1.43 3da7A1 LYS 65 HD2 0.11 -0.03 -0.10 -0.04 1.69 1.64 3da7A1 LYS 65 HD3 0.11 0.07 -0.14 -0.04 1.68 1.68 3da7A1 LYS 65 HE2 0.02 -0.05 -0.14 -0.04 2.99 2.78 3da7A1 LYS 65 HE3 0.14 0.02 -0.13 -0.04 2.99 2.97 3da7A1 LEU 66 H 0.10 0.10 0.06 -0.55 8.37 8.09 3da7A1 LEU 66 HA -0.05 0.06 0.54 -0.75 4.35 4.15 3da7A1 LEU 66 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 3da7A1 LEU 66 HB3 -0.11 0.07 -0.02 -0.04 1.64 1.54 3da7A1 LEU 66 HG -0.07 -0.02 -0.08 -0.04 1.64 1.42 3da7A1 LEU 66 HD13 -0.26 -0.01 -0.24 -0.04 0.93 0.38 3da7A1 LEU 66 HD23 -0.52 -0.00 -0.09 -0.04 0.89 0.24 3da7A1 PRO 67 HA -0.72 0.12 0.46 -0.51 4.44 3.78 3da7A1 PRO 67 HB2 -0.14 -0.07 -0.05 -0.04 2.28 1.98 3da7A1 PRO 67 HB3 -0.48 0.04 0.11 -0.04 2.02 1.66 3da7A1 PRO 67 HG2 -0.06 -0.00 0.05 -0.04 2.03 1.97 3da7A1 PRO 67 HG3 -0.75 0.07 0.08 -0.04 2.03 1.39 3da7A1 PRO 67 HD2 0.02 0.04 0.16 -0.04 3.68 3.87 3da7A1 PRO 67 HD3 -0.16 0.21 0.18 -0.04 3.65 3.84 3da7A1 ASP 68 H -0.15 0.12 0.12 -0.55 8.40 7.95 3da7A1 ASP 68 HA -0.00 0.20 0.37 -0.75 4.63 4.45 3da7A1 ASP 68 HB2 -0.06 -0.02 0.06 -0.04 2.71 2.66 3da7A1 ASP 68 HB3 -0.03 0.05 0.10 -0.04 2.70 2.78 3da7A1 ASN 69 H -0.14 -0.02 -0.33 -0.55 8.53 7.50 3da7A1 ASN 69 HA -0.13 0.19 0.47 -0.75 4.76 4.55 3da7A1 ASN 69 HB2 -0.25 0.22 0.24 -0.04 2.88 3.05 3da7A1 ASN 69 HB3 -0.17 -0.02 0.08 -0.04 2.79 2.64 3da7A1 ASN 69 HD21 -0.57 -0.07 -0.09 -0.04 7.03 6.25 3da7A1 ASN 69 HD22 -0.50 0.06 -0.07 -0.04 7.74 7.19 3da7A1 TYR 70 H 0.04 0.25 -0.74 -0.55 8.29 7.29 3da7A1 TYR 70 HA -0.06 0.20 0.96 -0.75 4.56 4.90 3da7A1 TYR 70 HB2 -0.03 0.14 -0.07 -0.04 3.06 3.06 3da7A1 TYR 70 HB3 -0.01 0.00 -0.20 -0.04 2.98 2.73 3da7A1 TYR 70 HD2 -0.07 0.08 -0.42 -0.04 7.15 6.70 3da7A1 TYR 70 HE2 -0.06 0.04 -0.03 -0.04 6.85 6.75 3da7A1 ILE 71 H 0.03 0.71 0.40 -0.55 8.25 8.84 3da7A1 ILE 71 HA 0.04 0.14 0.71 -0.75 4.18 4.31 3da7A1 ILE 71 HB -0.02 -0.12 0.04 -0.04 1.89 1.74 3da7A1 ILE 71 HG12 -0.10 0.08 -0.06 -0.04 1.49 1.36 3da7A1 ILE 71 HG13 -0.15 -0.08 -0.06 -0.04 1.21 0.88 3da7A1 ILE 71 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.74 3da7A1 ILE 71 HD13 -0.11 -0.01 -0.17 -0.04 0.88 0.54 3da7A1 THR 72 H 0.03 0.13 0.16 -0.55 8.28 8.05 3da7A1 THR 72 HA 0.03 0.12 0.53 -0.75 4.39 4.32 3da7A1 THR 72 HB 0.05 -0.15 0.17 -0.04 4.32 4.34 3da7A1 THR 72 HG23 0.05 0.05 -0.00 -0.04 1.22 1.28 3da7A1 LYS 73 H 0.06 0.16 0.17 -0.55 8.42 8.26 3da7A1 LYS 73 HA 0.02 0.15 0.51 -0.75 4.32 4.24 3da7A1 LYS 73 HB2 0.14 -0.01 0.17 -0.04 1.87 2.13 3da7A1 LYS 73 HB3 0.29 0.06 0.00 -0.04 1.79 2.11 3da7A1 LYS 73 HG2 0.38 0.02 0.03 -0.04 1.46 1.86 3da7A1 LYS 73 HG3 0.08 -0.04 0.03 -0.04 1.46 1.50 3da7A1 LYS 73 HD2 0.15 0.00 0.03 -0.04 1.69 1.83 3da7A1 LYS 73 HD3 0.24 0.03 0.01 -0.04 1.68 1.92 3da7A1 LYS 73 HE2 0.31 0.01 -0.02 -0.04 2.99 3.25 3da7A1 LYS 73 HE3 0.16 -0.02 -0.03 -0.04 2.99 3.06 3da7A1 SER 74 H 0.09 0.10 -0.01 -0.55 8.46 8.09 3da7A1 SER 74 HA 0.12 0.12 0.45 -0.75 4.49 4.43 3da7A1 SER 74 HB2 0.06 0.09 0.07 -0.04 3.95 4.13 3da7A1 SER 74 HB3 0.07 0.02 0.10 -0.04 3.93 4.08 3da7A1 GLU 75 H 0.05 -0.00 -0.43 -0.55 8.60 7.67 3da7A1 GLU 75 HA 0.04 0.14 0.51 -0.75 4.29 4.24 3da7A1 GLU 75 HB2 0.01 0.00 0.05 -0.04 2.09 2.11 3da7A1 GLU 75 HB3 0.02 0.12 -0.04 -0.04 1.99 2.05 3da7A1 GLU 75 HG2 0.03 0.10 0.02 -0.04 2.34 2.45 3da7A1 GLU 75 HG3 0.04 -0.10 -0.01 -0.04 2.34 2.22 3da7A1 ALA 76 H 0.01 0.37 -0.21 -0.55 8.40 8.03 3da7A1 ALA 76 HA -0.01 0.15 0.36 -0.75 4.34 4.09 3da7A1 ALA 76 HB3 -0.28 0.01 0.02 -0.04 1.41 1.12 3da7A1 GLN 77 H 0.25 0.52 -0.15 -0.55 8.47 8.54 3da7A1 GLN 77 HA 0.28 0.02 0.55 -0.75 4.36 4.46 3da7A1 GLN 77 HB2 0.15 0.05 0.15 -0.04 2.15 2.46 3da7A1 GLN 77 HB3 0.11 0.01 0.01 -0.04 2.02 2.11 3da7A1 GLN 77 HG2 0.11 0.05 0.05 -0.04 2.40 2.57 3da7A1 GLN 77 HG3 0.50 0.05 0.06 -0.04 2.39 2.96 3da7A1 GLN 77 HE21 0.13 -0.03 -0.10 -0.04 6.97 6.93 3da7A1 GLN 77 HE22 0.33 -0.03 -0.16 -0.04 7.69 7.79 3da7A1 ALA 78 H 0.10 0.43 -0.24 -0.55 8.40 8.14 3da7A1 ALA 78 HA 0.06 -0.01 0.39 -0.75 4.34 4.03 3da7A1 ALA 78 HB3 0.05 0.06 0.14 -0.04 1.41 1.61 3da7A1 LEU 79 H 0.09 0.20 -0.79 -0.55 8.37 7.33 3da7A1 LEU 79 HA 0.05 0.12 0.68 -0.75 4.35 4.44 3da7A1 LEU 79 HB2 0.07 0.04 -0.00 -0.04 1.64 1.71 3da7A1 LEU 79 HB3 0.05 0.07 0.15 -0.04 1.64 1.86 3da7A1 LEU 79 HG 0.04 0.08 -0.04 -0.04 1.64 1.67 3da7A1 LEU 79 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 3da7A1 LEU 79 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 3da7A1 GLY 80 H 0.10 0.77 -0.27 -0.55 8.43 8.49 3da7A1 GLY 80 HA2 0.07 0.01 0.28 -0.51 4.01 3.85 3da7A1 GLY 80 HA3 0.07 0.06 0.52 -0.51 4.01 4.15 3da7A1 TRP 81 H 0.28 0.30 0.13 -0.55 7.97 8.14 3da7A1 TRP 81 HA 0.01 0.02 0.43 -0.75 4.62 4.33 3da7A1 TRP 81 HB2 0.01 0.16 -0.15 -0.04 3.23 3.20 3da7A1 TRP 81 HB3 0.01 -0.09 -0.47 -0.04 3.23 2.65 3da7A1 TRP 81 HD1 0.02 -0.03 -0.23 -0.04 7.22 6.94 3da7A1 TRP 81 HE1 0.02 -0.00 -0.14 -0.04 10.20 10.03 3da7A1 TRP 81 HE3 0.02 0.06 -0.09 -0.04 7.59 7.53 3da7A1 TRP 81 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 3da7A1 TRP 81 HZ3 0.02 -0.03 0.00 -0.04 7.13 7.08 3da7A1 TRP 81 HH2 0.02 0.02 -0.02 -0.04 7.19 7.17 3da7A1 VAL 82 H -0.04 0.14 0.05 -0.55 8.24 7.84 3da7A1 VAL 82 HA -0.46 0.19 0.80 -0.75 4.13 3.91 3da7A1 VAL 82 HB -0.07 -0.06 0.18 -0.04 2.12 2.13 3da7A1 VAL 82 HG13 -0.11 -0.05 -0.03 -0.04 0.97 0.75 3da7A1 VAL 82 HG23 -0.05 0.11 -0.18 -0.04 0.95 0.78 3da7A1 ALA 83 H -0.97 0.26 0.03 -0.55 8.40 7.17 3da7A1 ALA 83 HA -0.11 0.02 0.29 -0.75 4.34 3.79 3da7A1 ALA 83 HB3 -0.45 0.03 0.07 -0.04 1.41 1.01 3da7A1 SER 84 H -0.15 0.06 -0.13 -0.55 8.46 7.69 3da7A1 SER 84 HA 0.04 0.09 0.37 -0.75 4.49 4.23 3da7A1 SER 84 HB2 -0.00 0.03 -0.05 -0.04 3.95 3.89 3da7A1 SER 84 HB3 -0.01 0.07 0.04 -0.04 3.93 3.98 3da7A1 LYS 85 H 0.01 0.03 -0.28 -0.55 8.42 7.62 3da7A1 LYS 85 HA 0.12 0.10 0.50 -0.75 4.32 4.29 3da7A1 LYS 85 HB2 0.00 0.00 0.14 -0.04 1.87 1.98 3da7A1 LYS 85 HB3 0.01 0.01 -0.05 -0.04 1.79 1.72 3da7A1 LYS 85 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 3da7A1 LYS 85 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.35 3da7A1 LYS 85 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 3da7A1 LYS 85 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3da7A1 LYS 85 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3da7A1 LYS 85 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 3da7A1 GLY 86 H 0.07 0.35 -0.03 -0.55 8.43 8.28 3da7A1 GLY 86 HA2 0.17 0.00 0.23 -0.51 4.01 3.91 3da7A1 GLY 86 HA3 -0.46 0.08 0.37 -0.51 4.01 3.49 3da7A1 ASN 87 H 0.16 0.16 0.03 -0.55 8.53 8.32 3da7A1 ASN 87 HA 0.05 0.22 0.49 -0.75 4.76 4.76 3da7A1 ASN 87 HB2 0.07 0.05 0.15 -0.04 2.88 3.11 3da7A1 ASN 87 HB3 0.04 0.06 -0.03 -0.04 2.79 2.81 3da7A1 ASN 87 HD21 0.07 0.24 0.13 -0.04 7.03 7.43 3da7A1 ASN 87 HD22 0.05 0.05 0.05 -0.04 7.74 7.85 3da7A1 LEU 88 H 0.30 0.24 -0.40 -0.55 8.37 7.97 3da7A1 LEU 88 HA 0.15 0.06 0.29 -0.75 4.35 4.09 3da7A1 LEU 88 HB2 -0.08 -0.08 -0.02 -0.04 1.64 1.41 3da7A1 LEU 88 HB3 0.19 0.07 -0.03 -0.04 1.64 1.83 3da7A1 LEU 88 HG -0.13 0.20 -0.28 -0.04 1.64 1.39 3da7A1 LEU 88 HD13 -0.77 -0.02 -0.10 -0.04 0.93 -0.00 3da7A1 LEU 88 HD23 -0.74 -0.02 -0.18 -0.04 0.89 -0.09 3da7A1 ALA 89 H 0.13 0.09 -0.13 -0.55 8.40 7.94 3da7A1 ALA 89 HA 0.03 0.16 0.31 -0.75 4.34 4.09 3da7A1 ALA 89 HB3 -0.02 0.03 0.16 -0.04 1.41 1.53 3da7A1 ASP 90 H 0.07 0.25 -0.96 -0.55 8.40 7.21 3da7A1 ASP 90 HA 0.02 0.12 0.66 -0.75 4.63 4.67 3da7A1 ASP 90 HB2 0.06 0.29 0.22 -0.04 2.71 3.24 3da7A1 ASP 90 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 3da7A1 VAL 91 H 0.08 0.25 0.08 -0.55 8.24 8.10 3da7A1 VAL 91 HA 0.04 0.12 0.56 -0.75 4.13 4.10 3da7A1 VAL 91 HB 0.07 0.24 0.07 -0.04 2.12 2.47 3da7A1 VAL 91 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.94 3da7A1 VAL 91 HG23 0.13 -0.04 -0.23 -0.04 0.95 0.78 3da7A1 ALA 92 H 0.02 0.33 -0.33 -0.55 8.40 7.87 3da7A1 ALA 92 HA -0.01 0.17 0.62 -0.75 4.34 4.37 3da7A1 ALA 92 HB3 -0.05 -0.01 -0.06 -0.04 1.41 1.24 3da7A1 PRO 93 HA -0.01 0.01 0.42 -0.51 4.44 4.35 3da7A1 PRO 93 HB2 -0.02 -0.02 0.03 -0.04 2.28 2.22 3da7A1 PRO 93 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 3da7A1 PRO 93 HG2 -0.01 -0.01 0.03 -0.04 2.03 1.99 3da7A1 PRO 93 HG3 -0.00 0.19 0.01 -0.04 2.03 2.19 3da7A1 PRO 93 HD2 -0.01 0.07 0.03 -0.04 3.68 3.73 3da7A1 PRO 93 HD3 0.00 0.22 -0.39 -0.04 3.65 3.44 3da7A1 GLY 94 H -0.03 0.14 0.23 -0.55 8.43 8.22 3da7A1 GLY 94 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 3da7A1 GLY 94 HA3 -0.06 0.02 0.37 -0.51 4.01 3.84 3da7A1 LYS 95 H -0.04 0.34 -0.41 -0.55 8.42 7.76 3da7A1 LYS 95 HA -0.13 0.29 0.83 -0.75 4.32 4.55 3da7A1 LYS 95 HB2 -0.07 0.27 -0.06 -0.04 1.87 1.97 3da7A1 LYS 95 HB3 -0.12 -0.10 -0.12 -0.04 1.79 1.41 3da7A1 LYS 95 HG2 -0.06 -0.06 -0.17 -0.04 1.46 1.14 3da7A1 LYS 95 HG3 -0.07 -0.04 -0.26 -0.04 1.46 1.05 3da7A1 LYS 95 HD2 -0.09 0.03 -0.20 -0.04 1.69 1.39 3da7A1 LYS 95 HD3 -0.06 0.13 -0.43 -0.04 1.68 1.28 3da7A1 LYS 95 HE2 -0.05 -0.05 -0.12 -0.04 2.99 2.74 3da7A1 LYS 95 HE3 -0.04 -0.04 -0.12 -0.04 2.99 2.76 3da7A1 SER 96 H -0.25 0.70 0.40 -0.55 8.46 8.77 3da7A1 SER 96 HA -0.23 0.10 0.62 -0.75 4.49 4.23 3da7A1 SER 96 HB2 -0.53 0.02 -0.04 -0.04 3.95 3.36 3da7A1 SER 96 HB3 -0.06 -0.08 0.07 -0.04 3.93 3.82 3da7A1 ILE 97 H -0.31 0.07 0.13 -0.55 8.25 7.58 3da7A1 ILE 97 HA -0.14 0.48 0.88 -0.75 4.18 4.65 3da7A1 ILE 97 HB -0.15 -0.07 0.13 -0.04 1.89 1.76 3da7A1 ILE 97 HG12 -0.67 -0.02 -0.01 -0.04 1.49 0.75 3da7A1 ILE 97 HG13 -0.67 -0.04 -0.00 -0.04 1.21 0.46 3da7A1 ILE 97 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.72 3da7A1 ILE 97 HD13 -0.93 0.02 -0.11 -0.04 0.88 -0.18 3da7A1 GLY 98 H 0.06 0.61 0.21 -0.55 8.43 8.76 3da7A1 GLY 98 HA2 0.04 0.03 0.57 -0.51 4.01 4.15 3da7A1 GLY 98 HA3 -0.07 0.08 0.48 -0.51 4.01 3.99 3da7A1 GLY 99 H 0.06 0.80 0.35 -0.55 8.43 9.10 3da7A1 GLY 99 HA2 0.15 0.04 0.27 -0.51 4.01 3.96 3da7A1 GLY 99 HA3 0.08 0.17 0.72 -0.51 4.01 4.47 3da7A1 ASP 100 H 0.06 0.07 0.03 -0.55 8.40 8.01 3da7A1 ASP 100 HA 0.05 0.09 0.60 -0.75 4.63 4.61 3da7A1 ASP 100 HB2 0.08 -0.01 0.11 -0.04 2.71 2.85 3da7A1 ASP 100 HB3 0.07 0.16 0.08 -0.04 2.70 2.97 3da7A1 ILE 101 H 0.03 0.07 0.22 -0.55 8.25 8.03 3da7A1 ILE 101 HA 0.02 0.23 0.62 -0.75 4.18 4.30 3da7A1 ILE 101 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 3da7A1 ILE 101 HG12 -0.00 0.09 0.11 -0.04 1.49 1.65 3da7A1 ILE 101 HG13 0.01 -0.07 0.18 -0.04 1.21 1.29 3da7A1 ILE 101 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 3da7A1 ILE 101 HD13 -0.00 0.01 0.05 -0.04 0.88 0.89 3da7A1 PHE 102 H 0.14 0.72 0.16 -0.55 8.34 8.80 3da7A1 PHE 102 HA -0.05 0.10 0.83 -0.75 4.62 4.74 3da7A1 PHE 102 HB2 -0.01 0.03 -0.29 -0.04 3.15 2.84 3da7A1 PHE 102 HB3 0.03 0.00 -0.29 -0.04 3.06 2.77 3da7A1 PHE 102 HD2 -0.21 0.08 -0.12 -0.04 7.28 6.99 3da7A1 PHE 102 HE2 -0.71 0.05 -0.10 -0.04 7.38 6.59 3da7A1 PHE 102 HZ -0.05 0.05 -0.09 -0.04 7.32 7.19 3da7A1 SER 103 H -0.49 0.14 0.04 -0.55 8.46 7.60 3da7A1 SER 103 HA -0.20 0.24 0.44 -0.75 4.49 4.22 3da7A1 SER 103 HB2 -0.28 -0.05 0.02 -0.04 3.95 3.61 3da7A1 SER 103 HB3 -0.19 0.08 0.07 -0.04 3.93 3.85 3da7A1 ASN 104 H -1.94 0.02 -0.32 -0.55 8.53 5.74 3da7A1 ASN 104 HA -0.73 -0.05 0.23 -0.75 4.76 3.45 3da7A1 ASN 104 HB2 -0.54 0.05 -0.24 -0.04 2.88 2.11 3da7A1 ASN 104 HB3 -0.27 0.22 -0.32 -0.04 2.79 2.38 3da7A1 ASN 104 HD21 -0.24 0.55 -0.26 -0.04 7.03 7.03 3da7A1 ASN 104 HD22 -0.11 0.07 -0.23 -0.04 7.74 7.43 3da7A1 ARG 105 H -0.48 -0.00 -0.19 -0.55 8.46 7.23 3da7A1 ARG 105 HA -0.19 0.23 0.18 -0.75 4.34 3.81 3da7A1 ARG 105 HB2 -0.19 -0.04 0.01 -0.04 1.90 1.63 3da7A1 ARG 105 HB3 -0.14 0.07 -0.01 -0.04 1.80 1.68 3da7A1 ARG 105 HG2 -0.18 0.09 -0.04 -0.04 1.67 1.50 3da7A1 ARG 105 HG3 -0.33 -0.19 -0.18 -0.04 1.67 0.93 3da7A1 ARG 105 HD2 -0.20 -0.01 -0.03 -0.04 3.22 2.93 3da7A1 ARG 105 HD3 -0.13 0.06 -0.03 -0.04 3.22 3.08 3da7A1 GLU 106 H -0.13 -0.02 -0.18 -0.55 8.60 7.72 3da7A1 GLU 106 HA -0.06 0.21 0.67 -0.75 4.29 4.36 3da7A1 GLU 106 HB2 0.02 -0.07 0.01 -0.04 2.09 2.01 3da7A1 GLU 106 HB3 0.00 0.07 0.11 -0.04 1.99 2.13 3da7A1 GLU 106 HG2 -0.04 -0.14 -0.06 -0.04 2.34 2.07 3da7A1 GLU 106 HG3 0.02 0.08 -0.00 -0.04 2.34 2.40 3da7A1 GLY 107 H -0.16 0.29 -0.45 -0.55 8.43 7.57 3da7A1 GLY 107 HA2 -0.14 0.13 0.25 -0.51 4.01 3.74 3da7A1 GLY 107 HA3 -0.08 0.08 0.35 -0.51 4.01 3.85 3da7A1 LYS 108 H -0.16 -0.11 -0.28 -0.55 8.42 7.32 3da7A1 LYS 108 HA -0.07 0.18 0.36 -0.75 4.32 4.03 3da7A1 LYS 108 HB2 -0.02 -0.12 -0.06 -0.04 1.87 1.64 3da7A1 LYS 108 HB3 0.09 -0.03 -0.06 -0.04 1.79 1.75 3da7A1 LYS 108 HG2 0.08 0.02 -0.03 -0.04 1.46 1.49 3da7A1 LYS 108 HG3 0.03 0.07 -0.21 -0.04 1.46 1.30 3da7A1 LYS 108 HD2 0.33 -0.11 -0.06 -0.04 1.69 1.80 3da7A1 LYS 108 HD3 0.28 0.03 -0.07 -0.04 1.68 1.88 3da7A1 LYS 108 HE2 0.06 -0.01 0.05 -0.04 2.99 3.06 3da7A1 LYS 108 HE3 0.05 -0.04 0.00 -0.04 2.99 2.96 3da7A1 LEU 109 H -0.51 -0.07 -0.20 -0.55 8.37 7.05 3da7A1 LEU 109 HA -0.63 0.15 0.64 -0.75 4.35 3.77 3da7A1 LEU 109 HB2 -1.16 -0.01 -0.14 -0.04 1.64 0.29 3da7A1 LEU 109 HB3 -1.30 0.09 -0.07 -0.04 1.64 0.32 3da7A1 LEU 109 HG -1.46 -0.12 -0.17 -0.04 1.64 -0.15 3da7A1 LEU 109 HD13 -1.83 -0.01 -0.17 -0.04 0.93 -1.13 3da7A1 LEU 109 HD23 -1.53 0.02 -0.20 -0.04 0.89 -0.87 3da7A1 PRO 110 HA 0.06 -0.02 0.36 -0.51 4.44 4.33 3da7A1 PRO 110 HB2 0.33 0.02 0.02 -0.04 2.28 2.60 3da7A1 PRO 110 HB3 0.14 0.05 0.04 -0.04 2.02 2.21 3da7A1 PRO 110 HG2 0.36 -0.01 0.03 -0.04 2.03 2.36 3da7A1 PRO 110 HG3 0.16 0.06 0.05 -0.04 2.03 2.26 3da7A1 PRO 110 HD2 0.06 0.03 0.07 -0.04 3.68 3.80 3da7A1 PRO 110 HD3 -0.26 0.15 0.14 -0.04 3.65 3.64 3da7A1 GLY 111 H 0.05 0.02 0.12 -0.55 8.43 8.07 3da7A1 GLY 111 HA2 0.05 0.06 0.21 -0.51 4.01 3.82 3da7A1 GLY 111 HA3 0.03 -0.04 0.32 -0.51 4.01 3.80 3da7A1 LYS 112 H 0.03 0.02 0.06 -0.55 8.42 7.98 3da7A1 LYS 112 HA 0.01 0.36 0.33 -0.75 4.32 4.26 3da7A1 LYS 112 HB2 0.01 -0.07 0.12 -0.04 1.87 1.89 3da7A1 LYS 112 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 3da7A1 LYS 112 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 3da7A1 LYS 112 HG3 -0.02 0.84 0.14 -0.04 1.46 2.38 3da7A1 LYS 112 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 3da7A1 LYS 112 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.57 3da7A1 LYS 112 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3da7A1 LYS 112 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87