============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 20 1.040 7.420 -4.672 -1.569 -99.200 -91.000 TRP6 20 1.020 7.504 -5.507 -3.773 -99.200 -91.000 TRP 22 1.040 -1.717 -2.381 -2.286 -99.200 -91.000 TRP6 22 1.020 -3.323 -3.612 -3.499 -99.200 -91.000 PHE 23 1.000 1.998 3.148 -7.191 -99.200 -91.000 TYR 24 0.840 -6.431 5.759 -7.403 -99.200 -91.000 TRP 31 1.040 -1.730 2.884 -13.919 -99.200 -91.000 TRP6 31 1.020 -2.845 0.921 -13.232 -99.200 -91.000 HIS 32 0.900 -4.052 9.903 -9.892 -99.200 -91.000 PHE 34 1.000 -5.276 2.384 -3.370 -99.200 -91.000 PHE 53 1.000 -3.062 -8.861 -2.022 -99.200 -91.000 PHE 63 1.000 -12.684 2.492 1.251 -99.200 -91.000 PHE 68 1.000 -20.777 10.300 -2.891 -99.200 -91.000 TYR 70 0.840 -15.504 5.616 -3.307 -99.200 -91.000 PHE 74 1.000 -7.425 -6.061 -1.433 -99.200 -91.000 PHE 95 1.000 6.903 3.121 -1.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk6A3 GLY 1 HA2 0.01 -0.03 0.13 -0.51 4.01 3.61 2dk6A3 GLY 1 HA3 0.01 -0.01 0.17 -0.51 4.01 3.67 2dk6A3 SER 2 H 0.01 0.14 0.02 -0.55 8.46 8.08 2dk6A3 SER 2 HA 0.01 0.04 0.45 -0.75 4.49 4.23 2dk6A3 SER 2 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 2dk6A3 SER 2 HB3 0.01 -0.05 0.08 -0.04 3.93 3.93 2dk6A3 SER 3 H 0.01 0.37 0.36 -0.55 8.46 8.66 2dk6A3 SER 3 HA 0.02 0.00 0.26 -0.75 4.49 4.02 2dk6A3 SER 3 HB2 0.02 0.03 0.18 -0.04 3.95 4.14 2dk6A3 SER 3 HB3 0.02 0.07 0.05 -0.04 3.93 4.02 2dk6A3 GLY 4 H 0.01 -0.06 -0.40 -0.55 8.43 7.43 2dk6A3 GLY 4 HA2 0.00 -0.06 0.23 -0.51 4.01 3.67 2dk6A3 GLY 4 HA3 0.00 0.19 0.68 -0.51 4.01 4.37 2dk6A3 SER 5 H -0.00 0.11 0.12 -0.55 8.46 8.15 2dk6A3 SER 5 HA -0.01 0.03 0.28 -0.75 4.49 4.04 2dk6A3 SER 5 HB2 -0.01 -0.04 -0.23 -0.04 3.95 3.63 2dk6A3 SER 5 HB3 -0.01 0.13 0.17 -0.04 3.93 4.18 2dk6A3 SER 6 H -0.01 -0.05 -0.18 -0.55 8.46 7.68 2dk6A3 SER 6 HA -0.01 0.08 0.37 -0.75 4.49 4.18 2dk6A3 SER 6 HB2 -0.00 -0.05 0.01 -0.04 3.95 3.87 2dk6A3 SER 6 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.87 2dk6A3 GLY 7 H -0.02 0.09 0.15 -0.55 8.43 8.11 2dk6A3 GLY 7 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.81 2dk6A3 GLY 7 HA3 -0.02 0.02 0.37 -0.51 4.01 3.87 2dk6A3 ASN 8 H -0.03 0.17 -0.01 -0.55 8.53 8.12 2dk6A3 ASN 8 HA -0.03 0.06 0.67 -0.75 4.76 4.70 2dk6A3 ASN 8 HB2 -0.02 0.11 -0.35 -0.04 2.88 2.57 2dk6A3 ASN 8 HB3 -0.03 0.15 -0.03 -0.04 2.79 2.84 2dk6A3 ASN 8 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 2dk6A3 ASN 8 HD22 -0.03 -0.06 -0.01 -0.04 7.74 7.59 2dk6A3 GLU 9 H -0.04 0.26 0.16 -0.55 8.60 8.42 2dk6A3 GLU 9 HA -0.07 0.17 0.63 -0.75 4.29 4.26 2dk6A3 GLU 9 HB2 -0.06 0.03 -0.31 -0.04 2.09 1.70 2dk6A3 GLU 9 HB3 -0.06 -0.04 -0.07 -0.04 1.99 1.78 2dk6A3 GLU 9 HG2 -0.09 -0.01 -0.06 -0.04 2.34 2.14 2dk6A3 GLU 9 HG3 -0.09 -0.06 -0.08 -0.04 2.34 2.07 2dk6A3 VAL 10 H -0.08 0.23 0.03 -0.55 8.24 7.87 2dk6A3 VAL 10 HA -0.06 0.19 0.88 -0.75 4.13 4.39 2dk6A3 VAL 10 HB -0.08 0.01 0.05 -0.04 2.12 2.06 2dk6A3 VAL 10 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.74 2dk6A3 VAL 10 HG23 -0.12 0.01 0.07 -0.04 0.95 0.87 2dk6A3 ASP 11 H -0.05 0.26 -0.14 -0.55 8.40 7.92 2dk6A3 ASP 11 HA -0.05 0.21 0.83 -0.75 4.63 4.86 2dk6A3 ASP 11 HB2 -0.04 0.02 0.04 -0.04 2.71 2.70 2dk6A3 ASP 11 HB3 -0.06 0.01 -0.03 -0.04 2.70 2.58 2dk6A3 ASP 12 H -0.04 0.34 -0.03 -0.55 8.40 8.12 2dk6A3 ASP 12 HA -0.02 0.18 0.90 -0.75 4.63 4.94 2dk6A3 ASP 12 HB2 -0.02 -0.10 -0.02 -0.04 2.71 2.53 2dk6A3 ASP 12 HB3 -0.03 0.02 -0.07 -0.04 2.70 2.59 2dk6A3 MET 13 H -0.01 0.12 0.12 -0.55 8.47 8.15 2dk6A3 MET 13 HA 0.01 0.14 0.45 -0.75 4.52 4.36 2dk6A3 MET 13 HB2 -0.00 -0.05 0.14 -0.04 2.15 2.20 2dk6A3 MET 13 HB3 0.00 0.03 -0.00 -0.04 2.03 2.02 2dk6A3 MET 13 HG2 -0.00 -0.01 0.00 -0.04 2.63 2.58 2dk6A3 MET 13 HG3 -0.00 0.01 0.03 -0.04 2.56 2.55 2dk6A3 MET 13 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2dk6A3 ASP 14 H 0.00 0.00 -0.08 -0.55 8.40 7.77 2dk6A3 ASP 14 HA 0.02 0.08 0.43 -0.75 4.63 4.40 2dk6A3 ASP 14 HB2 0.00 -0.03 0.09 -0.04 2.71 2.73 2dk6A3 ASP 14 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.78 2dk6A3 THR 15 H 0.04 0.30 0.28 -0.55 8.28 8.36 2dk6A3 THR 15 HA 0.05 0.13 0.90 -0.75 4.39 4.71 2dk6A3 THR 15 HB 0.15 -0.03 0.12 -0.04 4.32 4.53 2dk6A3 THR 15 HG23 0.38 0.01 -0.09 -0.04 1.22 1.48 2dk6A3 SER 16 H 0.06 0.20 0.07 -0.55 8.46 8.24 2dk6A3 SER 16 HA 0.10 0.20 0.86 -0.75 4.49 4.89 2dk6A3 SER 16 HB2 0.04 -0.08 0.12 -0.04 3.95 3.99 2dk6A3 SER 16 HB3 0.04 -0.00 -0.16 -0.04 3.93 3.76 2dk6A3 ASP 17 H 0.09 0.09 0.10 -0.55 8.40 8.13 2dk6A3 ASP 17 HA 0.22 0.01 0.36 -0.75 4.63 4.46 2dk6A3 ASP 17 HB2 0.07 0.03 0.01 -0.04 2.71 2.78 2dk6A3 ASP 17 HB3 0.08 0.01 0.13 -0.04 2.70 2.88 2dk6A3 THR 18 H 0.37 0.16 0.22 -0.55 8.28 8.48 2dk6A3 THR 18 HA -0.12 0.10 0.65 -0.75 4.39 4.26 2dk6A3 THR 18 HB -0.17 0.19 -0.17 -0.04 4.32 4.13 2dk6A3 THR 18 HG23 -1.07 -0.01 -0.19 -0.04 1.22 -0.09 2dk6A3 GLN 19 H -0.45 0.15 0.14 -0.55 8.47 7.77 2dk6A3 GLN 19 HA -0.19 0.06 0.58 -0.75 4.36 4.04 2dk6A3 GLN 19 HB2 -0.88 0.06 0.25 -0.04 2.15 1.54 2dk6A3 GLN 19 HB3 -2.69 0.00 0.07 -0.04 2.02 -0.64 2dk6A3 GLN 19 HG2 -0.23 -0.00 0.05 -0.04 2.40 2.17 2dk6A3 GLN 19 HG3 -0.26 -0.05 0.03 -0.04 2.39 2.08 2dk6A3 GLN 19 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.92 2dk6A3 GLN 19 HE22 -0.03 -0.02 0.04 -0.04 7.69 7.63 2dk6A3 TRP 20 H 0.35 0.20 0.23 -0.55 7.97 8.21 2dk6A3 TRP 20 HA 0.15 0.13 0.87 -0.75 4.62 5.01 2dk6A3 TRP 20 HB2 0.12 -0.03 0.08 -0.04 3.23 3.36 2dk6A3 TRP 20 HB3 0.05 0.04 -0.13 -0.04 3.23 3.15 2dk6A3 TRP 20 HD1 0.03 0.10 0.05 -0.04 7.22 7.35 2dk6A3 TRP 20 HE1 -0.02 -0.15 -0.07 -0.04 10.20 9.93 2dk6A3 TRP 20 HE3 -0.05 -0.00 -0.24 -0.04 7.59 7.26 2dk6A3 TRP 20 HZ2 -0.03 0.01 -0.15 -0.04 7.44 7.23 2dk6A3 TRP 20 HZ3 -0.08 0.05 -0.00 -0.04 7.13 7.05 2dk6A3 TRP 20 HH2 -0.05 0.01 -0.04 -0.04 7.19 7.07 2dk6A3 GLY 21 H 0.53 0.56 0.15 -0.55 8.43 9.11 2dk6A3 GLY 21 HA2 0.26 0.10 0.96 -0.51 4.01 4.82 2dk6A3 GLY 21 HA3 0.16 0.03 0.28 -0.51 4.01 3.97 2dk6A3 TRP 22 H 0.30 0.05 0.24 -0.55 7.97 8.02 2dk6A3 TRP 22 HA 0.27 0.25 1.00 -0.75 4.62 5.38 2dk6A3 TRP 22 HB2 -0.09 -0.13 0.23 -0.04 3.23 3.20 2dk6A3 TRP 22 HB3 0.08 0.06 0.03 -0.04 3.23 3.36 2dk6A3 TRP 22 HD1 -0.03 -0.01 -0.07 -0.04 7.22 7.08 2dk6A3 TRP 22 HE1 -0.22 0.04 -0.06 -0.04 10.20 9.92 2dk6A3 TRP 22 HE3 0.22 0.05 -0.05 -0.04 7.59 7.77 2dk6A3 TRP 22 HZ2 -1.32 0.04 -0.11 -0.04 7.44 6.01 2dk6A3 TRP 22 HZ3 0.25 0.02 -0.16 -0.04 7.13 7.20 2dk6A3 TRP 22 HH2 -0.21 0.06 -0.09 -0.04 7.19 6.91 2dk6A3 PHE 23 H 0.62 0.77 0.48 -0.55 8.34 9.65 2dk6A3 PHE 23 HA 0.39 0.16 0.95 -0.75 4.62 5.37 2dk6A3 PHE 23 HB2 0.12 0.02 -0.04 -0.04 3.15 3.21 2dk6A3 PHE 23 HB3 0.27 -0.08 -0.16 -0.04 3.06 3.06 2dk6A3 PHE 23 HD2 0.09 -0.03 -0.33 -0.04 7.28 6.97 2dk6A3 PHE 23 HE2 0.09 0.15 -0.15 -0.04 7.38 7.42 2dk6A3 PHE 23 HZ 0.10 -0.00 -0.15 -0.04 7.32 7.22 2dk6A3 TYR 24 H 0.23 0.44 0.19 -0.55 8.29 8.60 2dk6A3 TYR 24 HA 0.44 0.17 0.99 -0.75 4.56 5.40 2dk6A3 TYR 24 HB2 0.05 0.09 0.14 -0.04 3.06 3.30 2dk6A3 TYR 24 HB3 -0.06 -0.07 -0.14 -0.04 2.98 2.67 2dk6A3 TYR 24 HD2 -0.46 0.09 -0.04 -0.04 7.15 6.70 2dk6A3 TYR 24 HE2 -0.15 -0.05 -0.10 -0.04 6.85 6.52 2dk6A3 LEU 25 H -0.37 0.28 0.06 -0.55 8.37 7.79 2dk6A3 LEU 25 HA -1.31 -0.00 0.29 -0.75 4.35 2.58 2dk6A3 LEU 25 HB2 -2.34 0.01 0.08 -0.04 1.64 -0.65 2dk6A3 LEU 25 HB3 -0.64 -0.19 0.10 -0.04 1.64 0.87 2dk6A3 LEU 25 HG -0.57 0.09 -0.04 -0.04 1.64 1.07 2dk6A3 LEU 25 HD13 -1.17 0.02 -0.01 -0.04 0.93 -0.27 2dk6A3 LEU 25 HD23 -0.34 0.00 -0.03 -0.04 0.89 0.48 2dk6A3 ALA 26 H -0.55 0.22 -0.03 -0.55 8.40 7.50 2dk6A3 ALA 26 HA -0.09 0.19 0.86 -0.75 4.34 4.55 2dk6A3 ALA 26 HB3 -0.19 0.10 0.05 -0.04 1.41 1.33 2dk6A3 GLU 27 H -0.03 0.18 0.14 -0.55 8.60 8.35 2dk6A3 GLU 27 HA -0.07 0.12 0.37 -0.75 4.29 3.96 2dk6A3 GLU 27 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 2dk6A3 GLU 27 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.98 2dk6A3 GLU 27 HG2 -0.03 0.05 0.06 -0.04 2.34 2.38 2dk6A3 GLU 27 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.33 2dk6A3 CYS 28 H -0.04 0.03 -0.21 -0.55 8.50 7.74 2dk6A3 CYS 28 HA -0.02 0.09 0.37 -0.75 4.58 4.26 2dk6A3 CYS 28 HB2 -0.01 0.03 0.02 -0.04 2.97 2.96 2dk6A3 CYS 28 HB3 0.01 0.01 0.09 -0.04 2.97 3.04 2dk6A3 GLY 29 H -0.15 0.20 -0.56 -0.55 8.43 7.38 2dk6A3 GLY 29 HA2 -0.12 0.06 0.30 -0.51 4.01 3.73 2dk6A3 GLY 29 HA3 -0.06 0.20 0.87 -0.51 4.01 4.51 2dk6A3 LYS 30 H -0.12 0.08 -0.21 -0.55 8.42 7.62 2dk6A3 LYS 30 HA 0.05 0.10 0.61 -0.75 4.32 4.33 2dk6A3 LYS 30 HB2 -0.09 -0.05 0.05 -0.04 1.87 1.73 2dk6A3 LYS 30 HB3 -0.06 0.14 -0.04 -0.04 1.79 1.79 2dk6A3 LYS 30 HG2 0.04 0.02 0.01 -0.04 1.46 1.48 2dk6A3 LYS 30 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.36 2dk6A3 LYS 30 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2dk6A3 LYS 30 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2dk6A3 LYS 30 HE2 0.04 0.05 -0.00 -0.04 2.99 3.04 2dk6A3 LYS 30 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2dk6A3 TRP 31 H 0.39 0.12 0.14 -0.55 7.97 8.07 2dk6A3 TRP 31 HA -0.30 0.06 0.37 -0.75 4.62 4.00 2dk6A3 TRP 31 HB2 -0.05 0.02 -0.03 -0.04 3.23 3.12 2dk6A3 TRP 31 HB3 0.01 -0.06 -0.22 -0.04 3.23 2.92 2dk6A3 TRP 31 HD1 -0.09 -0.02 0.11 -0.04 7.22 7.18 2dk6A3 TRP 31 HE1 -0.05 0.06 0.01 -0.04 10.20 10.18 2dk6A3 TRP 31 HE3 0.10 -0.06 -0.42 -0.04 7.59 7.18 2dk6A3 TRP 31 HZ2 -0.00 0.05 -0.04 -0.04 7.44 7.41 2dk6A3 TRP 31 HZ3 0.12 -0.03 -0.48 -0.04 7.13 6.71 2dk6A3 TRP 31 HH2 0.04 0.08 -0.11 -0.04 7.19 7.17 2dk6A3 HIS 32 H -0.39 0.63 0.16 -0.55 8.41 8.26 2dk6A3 HIS 32 HA -0.05 0.16 0.93 -0.75 4.63 4.92 2dk6A3 HIS 32 HB2 -1.49 0.08 0.12 -0.04 3.26 1.93 2dk6A3 HIS 32 HB3 -0.24 0.02 -0.07 -0.04 3.20 2.88 2dk6A3 HIS 32 HD2 -0.04 0.03 -0.01 -0.04 6.97 6.91 2dk6A3 HIS 32 HE1 -0.05 -0.09 -0.03 -0.04 7.75 7.53 2dk6A3 MET 33 H 0.09 0.18 0.08 -0.55 8.47 8.27 2dk6A3 MET 33 HA -0.59 0.13 0.72 -0.75 4.52 4.03 2dk6A3 MET 33 HB2 -0.35 -0.02 0.06 -0.04 2.15 1.80 2dk6A3 MET 33 HB3 -0.20 -0.02 0.07 -0.04 2.03 1.84 2dk6A3 MET 33 HG2 -0.50 0.07 -0.03 -0.04 2.63 2.13 2dk6A3 MET 33 HG3 -2.31 0.03 -0.10 -0.04 2.56 0.14 2dk6A3 MET 33 HE3 -0.60 -0.01 -0.01 -0.04 2.10 1.45 2dk6A3 PHE 34 H 0.20 0.46 0.29 -0.55 8.34 8.73 2dk6A3 PHE 34 HA 0.14 0.03 0.34 -0.75 4.62 4.37 2dk6A3 PHE 34 HB2 0.06 -0.06 0.21 -0.04 3.15 3.33 2dk6A3 PHE 34 HB3 -0.01 -0.09 -0.06 -0.04 3.06 2.86 2dk6A3 PHE 34 HD2 0.16 0.13 -0.28 -0.04 7.28 7.25 2dk6A3 PHE 34 HE2 0.26 0.06 -0.16 -0.04 7.38 7.50 2dk6A3 PHE 34 HZ 0.14 -0.01 -0.12 -0.04 7.32 7.29 2dk6A3 GLN 35 H 0.07 0.21 0.20 -0.55 8.47 8.39 2dk6A3 GLN 35 HA 0.01 0.07 0.85 -0.75 4.36 4.53 2dk6A3 GLN 35 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.11 2dk6A3 GLN 35 HB3 -0.01 0.05 -0.02 -0.04 2.02 2.00 2dk6A3 GLN 35 HG2 -0.04 0.22 -0.42 -0.04 2.40 2.12 2dk6A3 GLN 35 HG3 -0.03 -0.05 -0.04 -0.04 2.39 2.23 2dk6A3 GLN 35 HE21 -0.13 0.06 -0.03 -0.04 6.97 6.83 2dk6A3 GLN 35 HE22 -0.12 -0.08 0.05 -0.04 7.69 7.50 2dk6A3 PRO 36 HA -0.01 0.02 0.34 -0.51 4.44 4.28 2dk6A3 PRO 36 HB2 -0.01 0.09 -0.04 -0.04 2.28 2.27 2dk6A3 PRO 36 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.03 2dk6A3 PRO 36 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 2dk6A3 PRO 36 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2dk6A3 PRO 36 HD2 -0.01 0.15 0.23 -0.04 3.68 4.00 2dk6A3 PRO 36 HD3 -0.01 0.02 0.18 -0.04 3.65 3.80 2dk6A3 ASP 37 H -0.00 0.00 0.19 -0.55 8.40 8.04 2dk6A3 ASP 37 HA -0.00 0.15 0.73 -0.75 4.63 4.76 2dk6A3 ASP 37 HB2 0.00 0.02 -0.03 -0.04 2.71 2.66 2dk6A3 ASP 37 HB3 0.01 0.21 -0.16 -0.04 2.70 2.73 2dk6A3 THR 38 H 0.00 0.12 0.05 -0.55 8.28 7.90 2dk6A3 THR 38 HA 0.00 0.08 0.29 -0.75 4.39 4.01 2dk6A3 THR 38 HB 0.01 -0.06 -0.03 -0.04 4.32 4.19 2dk6A3 THR 38 HG23 0.00 -0.02 0.07 -0.04 1.22 1.23 2dk6A3 ASN 39 H 0.00 0.13 0.15 -0.55 8.53 8.27 2dk6A3 ASN 39 HA 0.01 0.12 0.41 -0.75 4.76 4.54 2dk6A3 ASN 39 HB2 0.00 -0.06 0.13 -0.04 2.88 2.91 2dk6A3 ASN 39 HB3 0.00 0.07 0.05 -0.04 2.79 2.88 2dk6A3 ASN 39 HD21 0.00 -0.06 0.12 -0.04 7.03 7.05 2dk6A3 ASN 39 HD22 0.00 0.05 0.06 -0.04 7.74 7.81 2dk6A3 SER 40 H 0.01 0.02 -0.16 -0.55 8.46 7.78 2dk6A3 SER 40 HA 0.00 0.06 0.33 -0.75 4.49 4.14 2dk6A3 SER 40 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.84 2dk6A3 SER 40 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 2dk6A3 GLN 41 H 0.02 0.04 -0.53 -0.55 8.47 7.45 2dk6A3 GLN 41 HA 0.04 0.22 0.80 -0.75 4.36 4.66 2dk6A3 GLN 41 HB2 0.03 -0.07 0.00 -0.04 2.15 2.07 2dk6A3 GLN 41 HB3 0.06 -0.01 0.10 -0.04 2.02 2.13 2dk6A3 GLN 41 HG2 0.03 0.12 -0.22 -0.04 2.40 2.30 2dk6A3 GLN 41 HG3 0.02 -0.10 -0.23 -0.04 2.39 2.04 2dk6A3 GLN 41 HE21 0.07 0.02 -0.02 -0.04 6.97 7.00 2dk6A3 GLN 41 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.70 2dk6A3 CYS 42 H 0.02 0.42 -0.25 -0.55 8.50 8.15 2dk6A3 CYS 42 HA 0.01 0.21 0.21 -0.75 4.58 4.26 2dk6A3 CYS 42 HB2 0.00 -0.07 0.10 -0.04 2.97 2.96 2dk6A3 CYS 42 HB3 0.01 0.01 0.17 -0.04 2.97 3.11 2dk6A3 SER 43 H 0.00 0.09 0.27 -0.55 8.46 8.27 2dk6A3 SER 43 HA 0.04 0.18 0.69 -0.75 4.49 4.64 2dk6A3 SER 43 HB2 0.01 -0.09 0.13 -0.04 3.95 3.97 2dk6A3 SER 43 HB3 0.03 0.19 -0.10 -0.04 3.93 4.01 2dk6A3 VAL 44 H -0.11 0.17 0.08 -0.55 8.24 7.83 2dk6A3 VAL 44 HA -0.18 0.11 0.75 -0.75 4.13 4.06 2dk6A3 VAL 44 HB -0.35 -0.01 -0.06 -0.04 2.12 1.66 2dk6A3 VAL 44 HG13 -1.10 0.01 -0.12 -0.04 0.97 -0.28 2dk6A3 VAL 44 HG23 -0.25 -0.00 -0.01 -0.04 0.95 0.65 2dk6A3 SER 45 H -0.08 0.14 0.14 -0.55 8.46 8.11 2dk6A3 SER 45 HA 0.06 0.20 0.27 -0.75 4.49 4.26 2dk6A3 SER 45 HB2 -0.04 -0.09 0.08 -0.04 3.95 3.86 2dk6A3 SER 45 HB3 -0.02 0.06 0.09 -0.04 3.93 4.03 2dk6A3 SER 46 H 0.05 0.44 0.04 -0.55 8.46 8.45 2dk6A3 SER 46 HA -0.18 0.05 0.37 -0.75 4.49 3.97 2dk6A3 SER 46 HB2 0.21 -0.13 0.24 -0.04 3.95 4.23 2dk6A3 SER 46 HB3 0.09 0.24 0.29 -0.04 3.93 4.51 2dk6A3 GLU 47 H -0.04 0.03 -0.51 -0.55 8.60 7.53 2dk6A3 GLU 47 HA 0.00 0.13 0.39 -0.75 4.29 4.06 2dk6A3 GLU 47 HB2 -0.01 0.00 0.06 -0.04 2.09 2.11 2dk6A3 GLU 47 HB3 -0.03 -0.02 0.00 -0.04 1.99 1.90 2dk6A3 GLU 47 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 2dk6A3 GLU 47 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 2dk6A3 ASP 48 H -0.11 0.09 -0.12 -0.55 8.40 7.72 2dk6A3 ASP 48 HA -0.10 0.07 0.34 -0.75 4.63 4.19 2dk6A3 ASP 48 HB2 -0.21 0.05 0.06 -0.04 2.71 2.57 2dk6A3 ASP 48 HB3 -0.18 0.05 -0.01 -0.04 2.70 2.52 2dk6A3 ILE 49 H -0.35 0.35 -0.33 -0.55 8.25 7.38 2dk6A3 ILE 49 HA -0.24 0.06 0.38 -0.75 4.18 3.63 2dk6A3 ILE 49 HB -1.15 0.00 0.08 -0.04 1.89 0.78 2dk6A3 ILE 49 HG12 -1.04 0.02 -0.11 -0.04 1.49 0.33 2dk6A3 ILE 49 HG13 -0.44 -0.03 -0.12 -0.04 1.21 0.58 2dk6A3 ILE 49 HG23 -1.37 -0.01 -0.18 -0.04 0.93 -0.67 2dk6A3 ILE 49 HD13 -0.57 -0.02 -0.34 -0.04 0.88 -0.10 2dk6A3 GLU 50 H -0.57 0.54 0.04 -0.55 8.60 8.07 2dk6A3 GLU 50 HA 0.03 -0.01 0.28 -0.75 4.29 3.83 2dk6A3 GLU 50 HB2 0.28 0.00 0.11 -0.04 2.09 2.44 2dk6A3 GLU 50 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 2dk6A3 GLU 50 HG2 0.29 -0.03 -0.00 -0.04 2.34 2.56 2dk6A3 GLU 50 HG3 0.27 0.01 -0.06 -0.04 2.34 2.52 2dk6A3 LYS 51 H -0.09 0.46 -0.62 -0.55 8.42 7.62 2dk6A3 LYS 51 HA 0.00 -0.00 0.40 -0.75 4.32 3.97 2dk6A3 LYS 51 HB2 -0.03 0.19 0.10 -0.04 1.87 2.09 2dk6A3 LYS 51 HB3 -0.04 0.09 0.06 -0.04 1.79 1.86 2dk6A3 LYS 51 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.35 2dk6A3 LYS 51 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 2dk6A3 LYS 51 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2dk6A3 LYS 51 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 2dk6A3 LYS 51 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2dk6A3 LYS 51 HE3 -0.03 0.06 -0.02 -0.04 2.99 2.96 2dk6A3 SER 52 H -0.06 0.47 -0.04 -0.55 8.46 8.28 2dk6A3 SER 52 HA 0.03 -0.00 0.50 -0.75 4.49 4.27 2dk6A3 SER 52 HB2 0.18 0.04 0.18 -0.04 3.95 4.31 2dk6A3 SER 52 HB3 0.21 -0.05 -0.02 -0.04 3.93 4.03 2dk6A3 PHE 53 H -0.17 0.64 -0.09 -0.55 8.34 8.16 2dk6A3 PHE 53 HA -0.87 0.02 0.10 -0.75 4.62 3.12 2dk6A3 PHE 53 HB2 -1.34 -0.08 -0.08 -0.04 3.15 1.60 2dk6A3 PHE 53 HB3 -0.26 0.13 -0.03 -0.04 3.06 2.85 2dk6A3 PHE 53 HD2 -0.48 -0.01 -0.11 -0.04 7.28 6.64 2dk6A3 PHE 53 HE2 0.03 0.05 -0.03 -0.04 7.38 7.39 2dk6A3 PHE 53 HZ -0.01 0.00 -0.02 -0.04 7.32 7.26 2dk6A3 LYS 54 H -0.01 0.28 -0.75 -0.55 8.42 7.39 2dk6A3 LYS 54 HA -0.16 -0.01 0.32 -0.75 4.32 3.73 2dk6A3 LYS 54 HB2 -0.01 0.22 0.15 -0.04 1.87 2.18 2dk6A3 LYS 54 HB3 -0.03 -0.06 -0.02 -0.04 1.79 1.64 2dk6A3 LYS 54 HG2 0.02 -0.07 0.00 -0.04 1.46 1.37 2dk6A3 LYS 54 HG3 0.09 0.11 0.03 -0.04 1.46 1.65 2dk6A3 LYS 54 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.59 2dk6A3 LYS 54 HD3 0.02 0.06 0.08 -0.04 1.68 1.79 2dk6A3 LYS 54 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2dk6A3 LYS 54 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 2dk6A3 THR 55 H -0.04 0.26 -0.00 -0.55 8.28 7.94 2dk6A3 THR 55 HA -0.04 -0.03 0.38 -0.75 4.39 3.95 2dk6A3 THR 55 HB 0.00 0.05 0.20 -0.04 4.32 4.53 2dk6A3 THR 55 HG23 -0.00 -0.03 -0.08 -0.04 1.22 1.07 2dk6A3 ASN 56 H -0.01 0.43 -0.21 -0.55 8.53 8.20 2dk6A3 ASN 56 HA -0.04 0.22 0.92 -0.75 4.76 5.10 2dk6A3 ASN 56 HB2 0.04 -0.08 0.03 -0.04 2.88 2.82 2dk6A3 ASN 56 HB3 0.02 0.03 -0.07 -0.04 2.79 2.73 2dk6A3 ASN 56 HD21 0.05 -0.00 0.11 -0.04 7.03 7.15 2dk6A3 ASN 56 HD22 0.08 0.24 0.14 -0.04 7.74 8.16 2dk6A3 PRO 57 HA -0.83 0.09 0.47 -0.51 4.44 3.66 2dk6A3 PRO 57 HB2 -0.39 -0.06 0.00 -0.04 2.28 1.79 2dk6A3 PRO 57 HB3 -1.04 0.12 0.11 -0.04 2.02 1.17 2dk6A3 PRO 57 HG2 -0.15 -0.08 0.03 -0.04 2.03 1.79 2dk6A3 PRO 57 HG3 -0.24 0.05 0.07 -0.04 2.03 1.87 2dk6A3 PRO 57 HD2 -0.11 0.01 0.18 -0.04 3.68 3.72 2dk6A3 PRO 57 HD3 -0.22 0.61 -0.18 -0.04 3.65 3.82 2dk6A3 CYS 58 H -0.02 0.14 -0.42 -0.55 8.50 7.66 2dk6A3 CYS 58 HA 0.12 0.17 0.90 -0.75 4.58 5.01 2dk6A3 CYS 58 HB2 0.02 0.04 -0.03 -0.04 2.97 2.96 2dk6A3 CYS 58 HB3 0.02 0.01 0.09 -0.04 2.97 3.05 2dk6A3 GLY 59 H 0.20 0.32 -0.39 -0.55 8.43 8.01 2dk6A3 GLY 59 HA2 0.05 0.23 0.89 -0.51 4.01 4.67 2dk6A3 GLY 59 HA3 0.07 0.03 0.37 -0.51 4.01 3.97 2dk6A3 SER 60 H 0.01 0.31 0.22 -0.55 8.46 8.45 2dk6A3 SER 60 HA -0.36 0.18 0.66 -0.75 4.49 4.21 2dk6A3 SER 60 HB2 -0.11 -0.04 -0.22 -0.04 3.95 3.54 2dk6A3 SER 60 HB3 -0.07 0.05 -0.15 -0.04 3.93 3.72 2dk6A3 ILE 61 H -0.24 0.46 0.15 -0.55 8.25 8.07 2dk6A3 ILE 61 HA -0.00 0.17 0.99 -0.75 4.18 4.59 2dk6A3 ILE 61 HB -0.03 0.04 -0.06 -0.04 1.89 1.81 2dk6A3 ILE 61 HG12 0.27 -0.02 -0.38 -0.04 1.49 1.31 2dk6A3 ILE 61 HG13 0.07 0.06 -0.00 -0.04 1.21 1.29 2dk6A3 ILE 61 HG23 -0.13 0.05 0.11 -0.04 0.93 0.92 2dk6A3 ILE 61 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.67 2dk6A3 SER 62 H 0.04 0.19 0.15 -0.55 8.46 8.30 2dk6A3 SER 62 HA -0.05 0.30 1.01 -0.75 4.49 4.99 2dk6A3 SER 62 HB2 -0.04 0.01 0.02 -0.04 3.95 3.90 2dk6A3 SER 62 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.83 2dk6A3 PHE 63 H -0.28 0.35 0.35 -0.55 8.34 8.20 2dk6A3 PHE 63 HA 0.01 0.11 0.50 -0.75 4.62 4.48 2dk6A3 PHE 63 HB2 0.02 -0.01 0.13 -0.04 3.15 3.25 2dk6A3 PHE 63 HB3 0.01 0.14 -0.17 -0.04 3.06 2.99 2dk6A3 PHE 63 HD2 0.04 0.05 -0.40 -0.04 7.28 6.92 2dk6A3 PHE 63 HE2 0.06 -0.01 -0.11 -0.04 7.38 7.27 2dk6A3 PHE 63 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.18 2dk6A3 THR 64 H 0.28 0.27 0.20 -0.55 8.28 8.47 2dk6A3 THR 64 HA 0.01 0.14 0.91 -0.75 4.39 4.70 2dk6A3 THR 64 HB 0.01 0.02 0.05 -0.04 4.32 4.36 2dk6A3 THR 64 HG23 -0.04 0.03 -0.21 -0.04 1.22 0.96 2dk6A3 THR 65 H 0.13 0.14 0.07 -0.55 8.28 8.07 2dk6A3 THR 65 HA 0.13 0.23 0.91 -0.75 4.39 4.90 2dk6A3 THR 65 HB 0.15 0.37 -0.01 -0.04 4.32 4.79 2dk6A3 THR 65 HG23 0.35 -0.07 -0.23 -0.04 1.22 1.23 2dk6A3 SER 66 H 0.16 0.10 0.11 -0.55 8.46 8.28 2dk6A3 SER 66 HA -0.04 0.26 1.02 -0.75 4.49 4.98 2dk6A3 SER 66 HB2 0.15 -0.05 0.18 -0.04 3.95 4.20 2dk6A3 SER 66 HB3 -0.04 0.03 0.06 -0.04 3.93 3.94 2dk6A3 LYS 67 H -0.14 0.27 0.04 -0.55 8.42 8.03 2dk6A3 LYS 67 HA -0.20 0.03 0.29 -0.75 4.32 3.69 2dk6A3 LYS 67 HB2 -0.34 0.01 0.20 -0.04 1.87 1.70 2dk6A3 LYS 67 HB3 -0.25 0.00 0.07 -0.04 1.79 1.58 2dk6A3 LYS 67 HG2 -0.71 -0.00 -0.88 -0.04 1.46 -0.18 2dk6A3 LYS 67 HG3 -1.23 0.02 -0.02 -0.04 1.46 0.18 2dk6A3 LYS 67 HD2 -0.21 -0.01 -0.05 -0.04 1.69 1.38 2dk6A3 LYS 67 HD3 -0.26 0.00 -0.08 -0.04 1.68 1.30 2dk6A3 LYS 67 HE2 -0.12 -0.01 -0.00 -0.04 2.99 2.82 2dk6A3 LYS 67 HE3 -0.26 0.01 0.02 -0.04 2.99 2.72 2dk6A3 PHE 68 H -0.09 -0.07 -0.71 -0.55 8.34 6.92 2dk6A3 PHE 68 HA -0.17 0.17 0.76 -0.75 4.62 4.63 2dk6A3 PHE 68 HB2 -0.15 -0.09 0.02 -0.04 3.15 2.89 2dk6A3 PHE 68 HB3 -0.43 -0.13 0.18 -0.04 3.06 2.64 2dk6A3 PHE 68 HD2 -0.04 -0.08 0.18 -0.04 7.28 7.29 2dk6A3 PHE 68 HE2 -0.02 -0.03 0.04 -0.04 7.38 7.33 2dk6A3 PHE 68 HZ -0.01 -0.03 0.01 -0.04 7.32 7.24 2dk6A3 SER 69 H -0.25 0.13 0.25 -0.55 8.46 8.04 2dk6A3 SER 69 HA -0.28 0.36 1.12 -0.75 4.49 4.93 2dk6A3 SER 69 HB2 -0.17 -0.06 0.04 -0.04 3.95 3.72 2dk6A3 SER 69 HB3 -0.19 0.03 0.05 -0.04 3.93 3.78 2dk6A3 TYR 70 H -0.45 0.55 0.32 -0.55 8.29 8.16 2dk6A3 TYR 70 HA -0.22 0.02 0.87 -0.75 4.56 4.48 2dk6A3 TYR 70 HB2 -1.05 0.01 0.01 -0.04 3.06 1.98 2dk6A3 TYR 70 HB3 -0.28 0.03 -0.07 -0.04 2.98 2.62 2dk6A3 TYR 70 HD2 -0.13 -0.02 -0.05 -0.04 7.15 6.90 2dk6A3 TYR 70 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.73 2dk6A3 LYS 71 H -0.04 0.63 0.23 -0.55 8.42 8.69 2dk6A3 LYS 71 HA -0.09 0.29 1.00 -0.75 4.32 4.77 2dk6A3 LYS 71 HB2 -0.07 -0.03 -0.05 -0.04 1.87 1.67 2dk6A3 LYS 71 HB3 -0.05 0.12 0.16 -0.04 1.79 1.99 2dk6A3 LYS 71 HG2 -0.04 -0.07 -0.27 -0.04 1.46 1.03 2dk6A3 LYS 71 HG3 -0.05 -0.02 -0.21 -0.04 1.46 1.14 2dk6A3 LYS 71 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.55 2dk6A3 LYS 71 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.58 2dk6A3 LYS 71 HE2 -0.03 -0.03 -0.14 -0.04 2.99 2.75 2dk6A3 LYS 71 HE3 -0.03 -0.00 -0.12 -0.04 2.99 2.81 2dk6A3 ILE 72 H -0.02 0.58 0.18 -0.55 8.25 8.43 2dk6A3 ILE 72 HA -0.00 -0.00 0.84 -0.75 4.18 4.27 2dk6A3 ILE 72 HB -0.11 -0.01 0.17 -0.04 1.89 1.90 2dk6A3 ILE 72 HG12 0.13 -0.01 -0.12 -0.04 1.49 1.46 2dk6A3 ILE 72 HG13 0.17 -0.01 -0.15 -0.04 1.21 1.18 2dk6A3 ILE 72 HG23 -0.02 0.05 -0.26 -0.04 0.93 0.66 2dk6A3 ILE 72 HD13 0.28 0.00 -0.09 -0.04 0.88 1.03 2dk6A3 ASP 73 H -0.02 0.34 0.41 -0.55 8.40 8.58 2dk6A3 ASP 73 HA -0.16 0.10 0.86 -0.75 4.63 4.68 2dk6A3 ASP 73 HB2 0.05 0.05 0.14 -0.04 2.71 2.91 2dk6A3 ASP 73 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 2dk6A3 PHE 74 H -0.00 0.54 0.24 -0.55 8.34 8.57 2dk6A3 PHE 74 HA 0.33 0.12 0.69 -0.75 4.62 5.01 2dk6A3 PHE 74 HB2 0.20 -0.09 -0.04 -0.04 3.15 3.18 2dk6A3 PHE 74 HB3 0.60 0.14 0.03 -0.04 3.06 3.80 2dk6A3 PHE 74 HD2 0.24 0.13 -0.14 -0.04 7.28 7.47 2dk6A3 PHE 74 HE2 -0.44 -0.04 -0.27 -0.04 7.38 6.60 2dk6A3 PHE 74 HZ -0.33 -0.06 -0.08 -0.04 7.32 6.81 2dk6A3 ALA 75 H 0.24 0.18 0.07 -0.55 8.40 8.35 2dk6A3 ALA 75 HA 0.19 0.17 0.48 -0.75 4.34 4.43 2dk6A3 ALA 75 HB3 0.10 0.00 0.01 -0.04 1.41 1.49 2dk6A3 GLU 76 H 0.14 0.01 -0.36 -0.55 8.60 7.84 2dk6A3 GLU 76 HA 0.10 0.15 0.51 -0.75 4.29 4.30 2dk6A3 GLU 76 HB2 0.09 -0.05 -0.05 -0.04 2.09 2.04 2dk6A3 GLU 76 HB3 0.08 0.03 -0.00 -0.04 1.99 2.06 2dk6A3 GLU 76 HG2 0.06 0.05 -0.04 -0.04 2.34 2.37 2dk6A3 GLU 76 HG3 0.06 -0.05 -0.06 -0.04 2.34 2.25 2dk6A3 MET 77 H 0.23 0.13 -0.79 -0.55 8.47 7.49 2dk6A3 MET 77 HA 0.32 0.04 0.34 -0.75 4.52 4.47 2dk6A3 MET 77 HB2 0.15 0.10 -0.27 -0.04 2.15 2.09 2dk6A3 MET 77 HB3 0.18 -0.04 0.32 -0.04 2.03 2.44 2dk6A3 MET 77 HG2 0.22 0.27 0.03 -0.04 2.63 3.11 2dk6A3 MET 77 HG3 0.13 -0.05 -0.01 -0.04 2.56 2.58 2dk6A3 MET 77 HE3 0.24 0.02 0.02 -0.04 2.10 2.33 2dk6A3 LYS 78 H 0.20 0.39 -0.05 -0.55 8.42 8.40 2dk6A3 LYS 78 HA 0.20 -0.03 0.58 -0.75 4.32 4.31 2dk6A3 LYS 78 HB2 0.09 0.15 0.17 -0.04 1.87 2.24 2dk6A3 LYS 78 HB3 0.12 0.15 -0.07 -0.04 1.79 1.95 2dk6A3 LYS 78 HG2 0.10 -0.14 -0.35 -0.04 1.46 1.04 2dk6A3 LYS 78 HG3 0.07 -0.09 -0.27 -0.04 1.46 1.13 2dk6A3 LYS 78 HD2 0.08 0.13 -0.09 -0.04 1.69 1.77 2dk6A3 LYS 78 HD3 0.06 -0.07 -0.08 -0.04 1.68 1.55 2dk6A3 LYS 78 HE2 0.04 -0.05 -0.08 -0.04 2.99 2.85 2dk6A3 LYS 78 HE3 0.05 0.04 -0.04 -0.04 2.99 3.00 2dk6A3 GLN 79 H 0.12 0.38 0.01 -0.55 8.47 8.44 2dk6A3 GLN 79 HA 0.07 0.02 0.92 -0.75 4.36 4.62 2dk6A3 GLN 79 HB2 0.15 0.03 -0.10 -0.04 2.15 2.19 2dk6A3 GLN 79 HB3 0.06 -0.04 0.04 -0.04 2.02 2.04 2dk6A3 GLN 79 HG2 0.00 -0.04 -0.35 -0.04 2.40 1.97 2dk6A3 GLN 79 HG3 0.04 0.02 -0.29 -0.04 2.39 2.12 2dk6A3 GLN 79 HE21 -0.30 0.01 -0.09 -0.04 6.97 6.55 2dk6A3 GLN 79 HE22 -0.06 0.03 -0.10 -0.04 7.69 7.53 2dk6A3 MET 80 H 0.02 0.52 0.42 -0.55 8.47 8.88 2dk6A3 MET 80 HA 0.02 0.13 0.79 -0.75 4.52 4.70 2dk6A3 MET 80 HB2 0.01 -0.04 0.10 -0.04 2.15 2.17 2dk6A3 MET 80 HB3 -0.01 0.08 0.29 -0.04 2.03 2.35 2dk6A3 MET 80 HG2 -0.01 -0.06 -0.04 -0.04 2.63 2.47 2dk6A3 MET 80 HG3 -0.01 0.11 -0.24 -0.04 2.56 2.37 2dk6A3 MET 80 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.03 2dk6A3 ASN 81 H 0.02 0.55 0.27 -0.55 8.53 8.82 2dk6A3 ASN 81 HA 0.11 -0.00 0.69 -0.75 4.76 4.80 2dk6A3 ASN 81 HB2 0.05 0.13 -0.00 -0.04 2.88 3.02 2dk6A3 ASN 81 HB3 0.00 -0.07 0.08 -0.04 2.79 2.76 2dk6A3 ASN 81 HD21 0.07 0.11 -0.05 -0.04 7.03 7.11 2dk6A3 ASN 81 HD22 0.20 0.04 0.03 -0.04 7.74 7.96 2dk6A3 LEU 82 H -0.13 0.17 0.32 -0.55 8.37 8.18 2dk6A3 LEU 82 HA -0.07 0.30 0.93 -0.75 4.35 4.75 2dk6A3 LEU 82 HB2 -0.18 -0.03 0.03 -0.04 1.64 1.43 2dk6A3 LEU 82 HB3 -0.09 0.06 -0.01 -0.04 1.64 1.56 2dk6A3 LEU 82 HG -0.10 -0.01 -0.14 -0.04 1.64 1.36 2dk6A3 LEU 82 HD13 -0.05 0.04 -0.14 -0.04 0.93 0.73 2dk6A3 LEU 82 HD23 -0.10 0.03 -0.25 -0.04 0.89 0.53 2dk6A3 THR 83 H -0.30 0.16 0.31 -0.55 8.28 7.91 2dk6A3 THR 83 HA -0.14 0.14 0.50 -0.75 4.39 4.13 2dk6A3 THR 83 HB -0.35 -0.15 0.31 -0.04 4.32 4.08 2dk6A3 THR 83 HG23 -0.47 0.01 0.16 -0.04 1.22 0.88 2dk6A3 THR 84 H -0.16 -0.12 -0.08 -0.55 8.28 7.37 2dk6A3 THR 84 HA -0.12 0.29 0.86 -0.75 4.39 4.67 2dk6A3 THR 84 HB -0.07 0.07 0.04 -0.04 4.32 4.31 2dk6A3 THR 84 HG23 -0.19 0.01 -0.08 -0.04 1.22 0.92 2dk6A3 GLY 85 H -0.07 -0.22 -0.40 -0.55 8.43 7.20 2dk6A3 GLY 85 HA2 -0.04 0.31 0.22 -0.51 4.01 3.99 2dk6A3 GLY 85 HA3 -0.04 0.15 0.51 -0.51 4.01 4.13 2dk6A3 LYS 86 H -0.03 -0.18 -0.31 -0.55 8.42 7.35 2dk6A3 LYS 86 HA -0.01 0.16 0.47 -0.75 4.32 4.19 2dk6A3 LYS 86 HB2 -0.01 -0.13 0.02 -0.04 1.87 1.71 2dk6A3 LYS 86 HB3 -0.01 0.09 0.04 -0.04 1.79 1.87 2dk6A3 LYS 86 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.38 2dk6A3 LYS 86 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 2dk6A3 LYS 86 HD2 -0.02 0.08 -0.29 -0.04 1.69 1.41 2dk6A3 LYS 86 HD3 -0.04 -0.11 -0.18 -0.04 1.68 1.31 2dk6A3 LYS 86 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.87 2dk6A3 LYS 86 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2dk6A3 GLN 87 H -0.01 0.17 0.20 -0.55 8.47 8.29 2dk6A3 GLN 87 HA 0.01 0.27 1.05 -0.75 4.36 4.94 2dk6A3 GLN 87 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 2dk6A3 GLN 87 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 2dk6A3 GLN 87 HG2 0.02 0.01 -0.00 -0.04 2.40 2.38 2dk6A3 GLN 87 HG3 0.00 0.06 -0.36 -0.04 2.39 2.06 2dk6A3 GLN 87 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 2dk6A3 GLN 87 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 2dk6A3 ARG 88 H 0.03 0.39 0.30 -0.55 8.46 8.62 2dk6A3 ARG 88 HA -0.03 0.16 0.73 -0.75 4.34 4.44 2dk6A3 ARG 88 HB2 0.05 -0.06 0.01 -0.04 1.90 1.86 2dk6A3 ARG 88 HB3 0.04 0.09 0.12 -0.04 1.80 2.01 2dk6A3 ARG 88 HG2 -0.01 0.11 -0.12 -0.04 1.67 1.61 2dk6A3 ARG 88 HG3 0.00 -0.09 -0.53 -0.04 1.67 1.02 2dk6A3 ARG 88 HD2 0.11 0.18 -0.01 -0.04 3.22 3.46 2dk6A3 ARG 88 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 2dk6A3 LEU 89 H -0.10 0.14 0.19 -0.55 8.37 8.06 2dk6A3 LEU 89 HA 0.14 0.32 1.07 -0.75 4.35 5.13 2dk6A3 LEU 89 HB2 -0.39 -0.11 0.13 -0.04 1.64 1.24 2dk6A3 LEU 89 HB3 0.27 0.08 0.09 -0.04 1.64 2.03 2dk6A3 LEU 89 HG 0.07 0.01 0.01 -0.04 1.64 1.69 2dk6A3 LEU 89 HD13 0.14 0.05 0.10 -0.04 0.93 1.18 2dk6A3 LEU 89 HD23 -0.04 -0.05 -0.28 -0.04 0.89 0.48 2dk6A3 ILE 90 H 0.36 0.51 0.24 -0.55 8.25 8.82 2dk6A3 ILE 90 HA 0.67 0.18 1.00 -0.75 4.18 5.28 2dk6A3 ILE 90 HB 0.80 0.03 -0.00 -0.04 1.89 2.68 2dk6A3 ILE 90 HG12 0.35 -0.01 -0.71 -0.04 1.49 1.09 2dk6A3 ILE 90 HG13 0.42 0.06 -0.20 -0.04 1.21 1.45 2dk6A3 ILE 90 HG23 0.51 -0.03 -0.24 -0.04 0.93 1.13 2dk6A3 ILE 90 HD13 0.56 0.03 -0.16 -0.04 0.88 1.26 2dk6A3 LYS 91 H 0.49 0.66 0.33 -0.55 8.42 9.35 2dk6A3 LYS 91 HA -0.09 0.19 0.74 -0.75 4.32 4.41 2dk6A3 LYS 91 HB2 -0.26 0.03 0.01 -0.04 1.87 1.62 2dk6A3 LYS 91 HB3 -0.19 0.07 -0.21 -0.04 1.79 1.42 2dk6A3 LYS 91 HG2 -0.26 -0.09 -0.19 -0.04 1.46 0.88 2dk6A3 LYS 91 HG3 -0.13 -0.04 -0.23 -0.04 1.46 1.02 2dk6A3 LYS 91 HD2 -0.60 0.06 -0.14 -0.04 1.69 0.97 2dk6A3 LYS 91 HD3 -1.46 0.01 -0.12 -0.04 1.68 0.07 2dk6A3 LYS 91 HE2 -1.09 0.03 -0.10 -0.04 2.99 1.78 2dk6A3 LYS 91 HE3 -0.80 -0.10 -0.16 -0.04 2.99 1.89 2dk6A3 ARG 92 H -0.34 0.23 0.11 -0.55 8.46 7.90 2dk6A3 ARG 92 HA -0.45 0.19 1.11 -0.75 4.34 4.43 2dk6A3 ARG 92 HB2 -1.61 -0.03 -0.04 -0.04 1.90 0.18 2dk6A3 ARG 92 HB3 -0.57 0.02 0.18 -0.04 1.80 1.39 2dk6A3 ARG 92 HG2 -0.25 -0.00 -0.16 -0.04 1.67 1.22 2dk6A3 ARG 92 HG3 -0.49 0.09 -0.17 -0.04 1.67 1.06 2dk6A3 ARG 92 HD2 -0.18 -0.02 -0.14 -0.04 3.22 2.84 2dk6A3 ARG 92 HD3 -1.25 -0.03 -0.09 -0.04 3.22 1.81 2dk6A3 ALA 93 H 0.15 0.37 0.20 -0.55 8.40 8.58 2dk6A3 ALA 93 HA 0.08 0.21 0.94 -0.75 4.34 4.82 2dk6A3 ALA 93 HB3 -0.30 0.00 -0.03 -0.04 1.41 1.05 2dk6A3 PRO 94 HA -0.18 0.09 0.70 -0.51 4.44 4.54 2dk6A3 PRO 94 HB2 -0.50 -0.02 -0.02 -0.04 2.28 1.70 2dk6A3 PRO 94 HB3 -1.18 0.05 0.10 -0.04 2.02 0.95 2dk6A3 PRO 94 HG2 -0.27 0.00 0.07 -0.04 2.03 1.79 2dk6A3 PRO 94 HG3 -0.48 0.06 0.08 -0.04 2.03 1.65 2dk6A3 PRO 94 HD2 -0.13 0.07 0.24 -0.04 3.68 3.81 2dk6A3 PRO 94 HD3 -0.09 0.16 0.20 -0.04 3.65 3.88 2dk6A3 PHE 95 H -0.39 0.31 0.07 -0.55 8.34 7.78 2dk6A3 PHE 95 HA 0.03 0.20 0.93 -0.75 4.62 5.03 2dk6A3 PHE 95 HB2 0.09 0.00 -0.05 -0.04 3.15 3.16 2dk6A3 PHE 95 HB3 0.23 0.04 -0.09 -0.04 3.06 3.19 2dk6A3 PHE 95 HD2 0.07 0.00 -0.16 -0.04 7.28 7.15 2dk6A3 PHE 95 HE2 0.07 0.08 -0.28 -0.04 7.38 7.21 2dk6A3 PHE 95 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 2dk6A3 SER 96 H 0.02 0.34 0.07 -0.55 8.46 8.35 2dk6A3 SER 96 HA -0.03 0.02 0.43 -0.75 4.49 4.16 2dk6A3 SER 96 HB2 -0.13 -0.04 0.10 -0.04 3.95 3.84 2dk6A3 SER 96 HB3 -0.27 0.16 -0.23 -0.04 3.93 3.55 2dk6A3 SER 97 H -0.02 0.12 0.11 -0.55 8.46 8.12 2dk6A3 SER 97 HA 0.00 0.07 0.34 -0.75 4.49 4.15 2dk6A3 SER 97 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.01 2dk6A3 SER 97 HB3 -0.02 -0.00 0.06 -0.04 3.93 3.92 2dk6A3 GLY 98 H -0.05 0.08 -0.17 -0.55 8.43 7.74 2dk6A3 GLY 98 HA2 -0.06 0.02 0.12 -0.51 4.01 3.58 2dk6A3 GLY 98 HA3 -0.04 0.20 0.60 -0.51 4.01 4.26 2dk6A3 PRO 99 HA -0.05 0.03 0.41 -0.51 4.44 4.33 2dk6A3 PRO 99 HB2 -0.03 0.29 -0.10 -0.04 2.28 2.39 2dk6A3 PRO 99 HB3 -0.04 0.01 0.04 -0.04 2.02 1.98 2dk6A3 PRO 99 HG2 -0.03 -0.04 0.01 -0.04 2.03 1.92 2dk6A3 PRO 99 HG3 -0.04 0.06 -0.01 -0.04 2.03 2.00 2dk6A3 PRO 99 HD2 -0.04 0.17 0.11 -0.04 3.68 3.87 2dk6A3 PRO 99 HD3 -0.05 0.09 0.00 -0.04 3.65 3.65 2dk6A3 SER 100 H -0.03 0.10 0.12 -0.55 8.46 8.10 2dk6A3 SER 100 HA -0.02 -0.01 0.40 -0.75 4.49 4.10 2dk6A3 SER 100 HB2 -0.02 0.02 0.14 -0.04 3.95 4.04 2dk6A3 SER 100 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.86 2dk6A3 SER 101 H -0.02 0.10 0.17 -0.55 8.46 8.17 2dk6A3 SER 101 HA -0.01 -0.01 0.30 -0.75 4.49 4.01 2dk6A3 SER 101 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 2dk6A3 SER 101 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.86 2dk6A3 GLY 102 H -0.02 0.23 -0.73 -0.55 8.43 7.36 2dk6A3 GLY 102 HA2 -0.02 0.01 0.04 -0.51 4.01 3.53 2dk6A3 GLY 102 HA3 -0.02 0.10 0.25 -0.51 4.01 3.83