============================================================================= 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 6.501 -5.300 -1.109 -99.200 -91.000 TRP6 20 1.020 6.843 -5.942 -3.354 -99.200 -91.000 TRP 22 1.040 -1.771 -2.399 -2.076 -99.200 -91.000 TRP6 22 1.020 -3.318 -3.605 -3.388 -99.200 -91.000 PHE 23 1.000 1.821 2.760 -6.792 -99.200 -91.000 TYR 24 0.840 -6.720 5.706 -6.818 -99.200 -91.000 TRP 31 1.040 -2.242 3.170 -13.673 -99.200 -91.000 TRP6 31 1.020 -3.162 1.094 -13.034 -99.200 -91.000 HIS 32 0.900 -4.041 10.371 -9.389 -99.200 -91.000 PHE 34 1.000 -5.646 2.351 -3.327 -99.200 -91.000 PHE 53 1.000 -3.427 -9.274 -2.053 -99.200 -91.000 PHE 63 1.000 -12.635 2.552 0.994 -99.200 -91.000 PHE 68 1.000 -20.739 10.537 -3.257 -99.200 -91.000 TYR 70 0.840 -15.563 5.909 -3.607 -99.200 -91.000 PHE 74 1.000 -7.450 -6.164 -1.425 -99.200 -91.000 PHE 95 1.000 5.912 4.178 -0.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk6A18 GLY 1 HA2 0.02 -0.06 0.19 -0.51 4.01 3.65 2dk6A18 GLY 1 HA3 0.01 -0.04 0.14 -0.51 4.01 3.61 2dk6A18 SER 2 H 0.02 0.20 0.15 -0.55 8.46 8.29 2dk6A18 SER 2 HA 0.02 0.12 0.44 -0.75 4.49 4.31 2dk6A18 SER 2 HB2 0.03 0.15 -0.36 -0.04 3.95 3.74 2dk6A18 SER 2 HB3 0.04 -0.11 -0.15 -0.04 3.93 3.67 2dk6A18 SER 3 H 0.02 0.33 0.02 -0.55 8.46 8.28 2dk6A18 SER 3 HA 0.02 0.16 0.97 -0.75 4.49 4.88 2dk6A18 SER 3 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 2dk6A18 SER 3 HB3 0.01 0.04 0.02 -0.04 3.93 3.97 2dk6A18 GLY 4 H 0.02 0.15 -0.02 -0.55 8.43 8.03 2dk6A18 GLY 4 HA2 0.03 0.06 0.44 -0.51 4.01 4.03 2dk6A18 GLY 4 HA3 0.03 0.00 0.29 -0.51 4.01 3.82 2dk6A18 SER 5 H 0.02 0.22 0.21 -0.55 8.46 8.37 2dk6A18 SER 5 HA 0.02 0.04 0.50 -0.75 4.49 4.29 2dk6A18 SER 5 HB2 0.01 0.16 -0.38 -0.04 3.95 3.71 2dk6A18 SER 5 HB3 0.01 -0.03 -0.07 -0.04 3.93 3.80 2dk6A18 SER 6 H 0.01 0.15 0.08 -0.55 8.46 8.16 2dk6A18 SER 6 HA 0.01 0.12 0.64 -0.75 4.49 4.51 2dk6A18 SER 6 HB2 0.01 -0.02 0.24 -0.04 3.95 4.14 2dk6A18 SER 6 HB3 0.01 0.07 0.12 -0.04 3.93 4.08 2dk6A18 GLY 7 H 0.01 0.32 0.14 -0.55 8.43 8.36 2dk6A18 GLY 7 HA2 0.00 0.19 0.89 -0.51 4.01 4.58 2dk6A18 GLY 7 HA3 0.00 -0.07 0.35 -0.51 4.01 3.78 2dk6A18 ASN 8 H 0.00 0.07 0.11 -0.55 8.53 8.17 2dk6A18 ASN 8 HA -0.00 0.07 0.36 -0.75 4.76 4.43 2dk6A18 ASN 8 HB2 -0.00 0.06 -0.05 -0.04 2.88 2.85 2dk6A18 ASN 8 HB3 -0.00 -0.03 0.15 -0.04 2.79 2.87 2dk6A18 ASN 8 HD21 -0.00 0.01 0.05 -0.04 7.03 7.04 2dk6A18 ASN 8 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 2dk6A18 GLU 9 H -0.00 0.09 0.13 -0.55 8.60 8.27 2dk6A18 GLU 9 HA -0.01 0.12 0.56 -0.75 4.29 4.21 2dk6A18 GLU 9 HB2 -0.01 -0.03 0.20 -0.04 2.09 2.22 2dk6A18 GLU 9 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 2dk6A18 GLU 9 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 2dk6A18 GLU 9 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.33 2dk6A18 VAL 10 H -0.00 0.23 0.13 -0.55 8.24 8.05 2dk6A18 VAL 10 HA -0.00 0.11 0.58 -0.75 4.13 4.07 2dk6A18 VAL 10 HB 0.01 0.22 -0.03 -0.04 2.12 2.28 2dk6A18 VAL 10 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2dk6A18 VAL 10 HG23 0.01 -0.02 0.13 -0.04 0.95 1.02 2dk6A18 ASP 11 H -0.01 0.34 0.06 -0.55 8.40 8.24 2dk6A18 ASP 11 HA -0.02 0.11 0.67 -0.75 4.63 4.63 2dk6A18 ASP 11 HB2 -0.02 0.01 -0.07 -0.04 2.71 2.58 2dk6A18 ASP 11 HB3 -0.02 -0.02 -0.06 -0.04 2.70 2.56 2dk6A18 ASP 12 H -0.03 0.19 0.06 -0.55 8.40 8.07 2dk6A18 ASP 12 HA -0.02 0.13 0.75 -0.75 4.63 4.73 2dk6A18 ASP 12 HB2 0.00 -0.12 -0.23 -0.04 2.71 2.32 2dk6A18 ASP 12 HB3 -0.03 0.06 0.16 -0.04 2.70 2.85 2dk6A18 MET 13 H -0.03 0.28 0.07 -0.55 8.47 8.24 2dk6A18 MET 13 HA -0.05 0.18 0.90 -0.75 4.52 4.79 2dk6A18 MET 13 HB2 -0.03 0.00 0.05 -0.04 2.15 2.13 2dk6A18 MET 13 HB3 -0.03 -0.00 -0.03 -0.04 2.03 1.93 2dk6A18 MET 13 HG2 -0.03 -0.05 -0.68 -0.04 2.63 1.83 2dk6A18 MET 13 HG3 -0.03 -0.02 -0.14 -0.04 2.56 2.33 2dk6A18 MET 13 HE3 -0.03 -0.01 -0.04 -0.04 2.10 1.97 2dk6A18 ASP 14 H -0.06 0.34 0.16 -0.55 8.40 8.29 2dk6A18 ASP 14 HA -0.04 0.06 0.41 -0.75 4.63 4.30 2dk6A18 ASP 14 HB2 -0.06 -0.03 0.05 -0.04 2.71 2.63 2dk6A18 ASP 14 HB3 -0.05 0.15 0.12 -0.04 2.70 2.88 2dk6A18 THR 15 H -0.04 0.02 0.17 -0.55 8.28 7.88 2dk6A18 THR 15 HA -0.04 0.24 0.93 -0.75 4.39 4.76 2dk6A18 THR 15 HB -0.02 0.04 -0.07 -0.04 4.32 4.23 2dk6A18 THR 15 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.19 2dk6A18 SER 16 H -0.03 -0.04 0.17 -0.55 8.46 8.02 2dk6A18 SER 16 HA -0.01 0.19 0.74 -0.75 4.49 4.66 2dk6A18 SER 16 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 2dk6A18 SER 16 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 2dk6A18 ASP 17 H -0.01 0.15 0.13 -0.55 8.40 8.12 2dk6A18 ASP 17 HA -0.02 0.04 0.27 -0.75 4.63 4.17 2dk6A18 ASP 17 HB2 -0.04 0.04 -0.32 -0.04 2.71 2.35 2dk6A18 ASP 17 HB3 -0.05 0.01 0.20 -0.04 2.70 2.82 2dk6A18 THR 18 H -0.05 0.06 -0.44 -0.55 8.28 7.30 2dk6A18 THR 18 HA -0.18 0.10 0.50 -0.75 4.39 4.06 2dk6A18 THR 18 HB -0.24 -0.02 0.02 -0.04 4.32 4.03 2dk6A18 THR 18 HG23 -0.70 -0.00 -0.19 -0.04 1.22 0.29 2dk6A18 GLN 19 H -0.14 0.21 0.15 -0.55 8.47 8.14 2dk6A18 GLN 19 HA 0.04 0.09 0.55 -0.75 4.36 4.29 2dk6A18 GLN 19 HB2 -0.13 -0.05 0.14 -0.04 2.15 2.06 2dk6A18 GLN 19 HB3 0.16 0.02 -0.08 -0.04 2.02 2.08 2dk6A18 GLN 19 HG2 -0.03 0.01 -0.06 -0.04 2.40 2.28 2dk6A18 GLN 19 HG3 -0.09 0.07 -0.12 -0.04 2.39 2.20 2dk6A18 GLN 19 HE21 -0.14 0.08 -0.00 -0.04 6.97 6.86 2dk6A18 GLN 19 HE22 -0.23 -0.00 -0.01 -0.04 7.69 7.42 2dk6A18 TRP 20 H 0.32 0.17 0.10 -0.55 7.97 8.02 2dk6A18 TRP 20 HA 0.07 0.08 0.54 -0.75 4.62 4.56 2dk6A18 TRP 20 HB2 0.06 -0.04 0.12 -0.04 3.23 3.33 2dk6A18 TRP 20 HB3 -0.04 0.06 -0.12 -0.04 3.23 3.09 2dk6A18 TRP 20 HD1 0.04 -0.03 0.04 -0.04 7.22 7.22 2dk6A18 TRP 20 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.13 2dk6A18 TRP 20 HE3 -0.10 0.00 -0.26 -0.04 7.59 7.20 2dk6A18 TRP 20 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2dk6A18 TRP 20 HZ3 -0.09 0.05 -0.02 -0.04 7.13 7.03 2dk6A18 TRP 20 HH2 -0.04 -0.00 -0.01 -0.04 7.19 7.09 2dk6A18 GLY 21 H 0.13 0.33 0.25 -0.55 8.43 8.60 2dk6A18 GLY 21 HA2 0.02 0.07 0.70 -0.51 4.01 4.29 2dk6A18 GLY 21 HA3 -0.45 -0.01 0.26 -0.51 4.01 3.30 2dk6A18 TRP 22 H 0.01 0.09 0.18 -0.55 7.97 7.70 2dk6A18 TRP 22 HA 0.12 0.25 1.06 -0.75 4.62 5.29 2dk6A18 TRP 22 HB2 -0.14 -0.05 0.16 -0.04 3.23 3.15 2dk6A18 TRP 22 HB3 -0.09 0.00 -0.02 -0.04 3.23 3.07 2dk6A18 TRP 22 HD1 -0.06 0.04 -0.17 -0.04 7.22 6.98 2dk6A18 TRP 22 HE1 -0.24 0.01 -0.09 -0.04 10.20 9.83 2dk6A18 TRP 22 HE3 0.14 0.04 -0.06 -0.04 7.59 7.66 2dk6A18 TRP 22 HZ2 -1.01 0.04 -0.07 -0.04 7.44 6.35 2dk6A18 TRP 22 HZ3 0.24 -0.03 -0.17 -0.04 7.13 7.13 2dk6A18 TRP 22 HH2 -0.21 0.04 -0.08 -0.04 7.19 6.89 2dk6A18 PHE 23 H 0.60 0.58 0.34 -0.55 8.34 9.31 2dk6A18 PHE 23 HA 0.36 0.05 0.89 -0.75 4.62 5.17 2dk6A18 PHE 23 HB2 0.23 0.03 -0.09 -0.04 3.15 3.28 2dk6A18 PHE 23 HB3 0.22 -0.06 -0.23 -0.04 3.06 2.95 2dk6A18 PHE 23 HD2 0.01 0.08 -0.16 -0.04 7.28 7.16 2dk6A18 PHE 23 HE2 -0.09 0.16 -0.15 -0.04 7.38 7.26 2dk6A18 PHE 23 HZ -0.17 0.02 -0.28 -0.04 7.32 6.85 2dk6A18 TYR 24 H 0.13 0.27 -0.05 -0.55 8.29 8.09 2dk6A18 TYR 24 HA 0.31 0.15 0.82 -0.75 4.56 5.09 2dk6A18 TYR 24 HB2 -0.01 0.05 0.01 -0.04 3.06 3.07 2dk6A18 TYR 24 HB3 -0.09 0.01 -0.26 -0.04 2.98 2.60 2dk6A18 TYR 24 HD2 -0.76 0.03 -0.25 -0.04 7.15 6.12 2dk6A18 TYR 24 HE2 -0.21 -0.05 -0.10 -0.04 6.85 6.45 2dk6A18 LEU 25 H -0.58 0.75 0.28 -0.55 8.37 8.28 2dk6A18 LEU 25 HA -1.07 -0.02 0.37 -0.75 4.35 2.87 2dk6A18 LEU 25 HB2 -3.75 0.02 0.01 -0.04 1.64 -2.12 2dk6A18 LEU 25 HB3 -0.99 -0.15 0.20 -0.04 1.64 0.66 2dk6A18 LEU 25 HG -0.83 -0.10 -0.12 -0.04 1.64 0.54 2dk6A18 LEU 25 HD13 -0.38 0.02 -0.07 -0.04 0.93 0.46 2dk6A18 LEU 25 HD23 -0.31 -0.01 -0.23 -0.04 0.89 0.30 2dk6A18 ALA 26 H -0.46 0.20 0.08 -0.55 8.40 7.68 2dk6A18 ALA 26 HA -0.04 0.23 0.86 -0.75 4.34 4.63 2dk6A18 ALA 26 HB3 -0.03 0.01 0.14 -0.04 1.41 1.49 2dk6A18 GLU 27 H -0.02 0.18 0.17 -0.55 8.60 8.38 2dk6A18 GLU 27 HA -0.05 0.16 0.45 -0.75 4.29 4.10 2dk6A18 GLU 27 HB2 -0.01 0.07 0.13 -0.04 2.09 2.23 2dk6A18 GLU 27 HB3 -0.01 0.01 0.14 -0.04 1.99 2.09 2dk6A18 GLU 27 HG2 0.00 -0.14 0.09 -0.04 2.34 2.25 2dk6A18 GLU 27 HG3 0.00 0.06 -0.15 -0.04 2.34 2.21 2dk6A18 CYS 28 H -0.05 -0.00 -0.38 -0.55 8.50 7.51 2dk6A18 CYS 28 HA -0.02 0.21 0.58 -0.75 4.58 4.59 2dk6A18 CYS 28 HB2 -0.00 0.07 0.14 -0.04 2.97 3.14 2dk6A18 CYS 28 HB3 0.01 -0.00 0.05 -0.04 2.97 2.99 2dk6A18 GLY 29 H -0.10 0.27 -0.83 -0.55 8.43 7.22 2dk6A18 GLY 29 HA2 -0.13 0.05 0.24 -0.51 4.01 3.66 2dk6A18 GLY 29 HA3 -0.05 0.06 0.30 -0.51 4.01 3.81 2dk6A18 LYS 30 H -0.24 -0.04 -0.52 -0.55 8.42 7.06 2dk6A18 LYS 30 HA -0.04 0.19 0.87 -0.75 4.32 4.59 2dk6A18 LYS 30 HB2 -0.11 0.22 -0.17 -0.04 1.87 1.78 2dk6A18 LYS 30 HB3 -0.45 -0.12 -0.01 -0.04 1.79 1.17 2dk6A18 LYS 30 HG2 -0.23 -0.02 -0.23 -0.04 1.46 0.94 2dk6A18 LYS 30 HG3 -0.05 0.03 0.01 -0.04 1.46 1.41 2dk6A18 LYS 30 HD2 0.00 0.06 -0.04 -0.04 1.69 1.68 2dk6A18 LYS 30 HD3 0.08 -0.05 -0.05 -0.04 1.68 1.61 2dk6A18 LYS 30 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.95 2dk6A18 LYS 30 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 2dk6A18 TRP 31 H 0.27 0.23 0.02 -0.55 7.97 7.94 2dk6A18 TRP 31 HA -0.28 0.14 0.34 -0.75 4.62 4.06 2dk6A18 TRP 31 HB2 -0.13 0.05 0.08 -0.04 3.23 3.18 2dk6A18 TRP 31 HB3 -0.05 -0.05 -0.20 -0.04 3.23 2.89 2dk6A18 TRP 31 HD1 -0.11 0.04 -0.03 -0.04 7.22 7.08 2dk6A18 TRP 31 HE1 -0.05 0.06 -0.08 -0.04 10.20 10.08 2dk6A18 TRP 31 HE3 0.08 -0.07 -0.36 -0.04 7.59 7.19 2dk6A18 TRP 31 HZ2 -0.01 0.04 -0.08 -0.04 7.44 7.35 2dk6A18 TRP 31 HZ3 0.11 -0.14 -0.64 -0.04 7.13 6.41 2dk6A18 TRP 31 HH2 0.04 0.09 -0.19 -0.04 7.19 7.08 2dk6A18 HIS 32 H -0.65 0.54 0.33 -0.55 8.41 8.08 2dk6A18 HIS 32 HA -0.08 0.10 0.69 -0.75 4.63 4.59 2dk6A18 HIS 32 HB2 -1.01 0.00 0.16 -0.04 3.26 2.38 2dk6A18 HIS 32 HB3 -0.21 0.05 -0.06 -0.04 3.20 2.93 2dk6A18 HIS 32 HD2 -0.12 -0.07 0.04 -0.04 6.97 6.78 2dk6A18 HIS 32 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.61 2dk6A18 MET 33 H 0.16 0.17 0.13 -0.55 8.47 8.39 2dk6A18 MET 33 HA -0.21 0.01 0.55 -0.75 4.52 4.11 2dk6A18 MET 33 HB2 -0.07 -0.01 0.07 -0.04 2.15 2.10 2dk6A18 MET 33 HB3 -0.04 -0.04 0.16 -0.04 2.03 2.06 2dk6A18 MET 33 HG2 -0.28 0.23 -0.16 -0.04 2.63 2.38 2dk6A18 MET 33 HG3 -1.10 0.06 -0.02 -0.04 2.56 1.46 2dk6A18 MET 33 HE3 -1.69 -0.01 -0.03 -0.04 2.10 0.33 2dk6A18 PHE 34 H 0.25 0.29 0.36 -0.55 8.34 8.69 2dk6A18 PHE 34 HA 0.25 0.02 0.32 -0.75 4.62 4.46 2dk6A18 PHE 34 HB2 0.09 0.07 0.14 -0.04 3.15 3.41 2dk6A18 PHE 34 HB3 0.04 -0.20 -0.06 -0.04 3.06 2.81 2dk6A18 PHE 34 HD2 0.19 -0.02 -0.46 -0.04 7.28 6.95 2dk6A18 PHE 34 HE2 0.26 0.13 -0.20 -0.04 7.38 7.53 2dk6A18 PHE 34 HZ 0.15 -0.01 -0.16 -0.04 7.32 7.26 2dk6A18 GLN 35 H 0.17 0.24 0.23 -0.55 8.47 8.57 2dk6A18 GLN 35 HA 0.08 -0.07 0.53 -0.75 4.36 4.15 2dk6A18 GLN 35 HB2 0.05 0.02 -0.19 -0.04 2.15 2.00 2dk6A18 GLN 35 HB3 0.04 0.05 -0.05 -0.04 2.02 2.03 2dk6A18 GLN 35 HG2 0.06 -0.13 0.26 -0.04 2.40 2.56 2dk6A18 GLN 35 HG3 0.03 0.29 -0.04 -0.04 2.39 2.63 2dk6A18 GLN 35 HE21 0.06 0.00 0.00 -0.04 6.97 6.99 2dk6A18 GLN 35 HE22 0.07 -0.03 -0.02 -0.04 7.69 7.67 2dk6A18 PRO 36 HA 0.01 0.04 0.43 -0.51 4.44 4.42 2dk6A18 PRO 36 HB2 0.01 0.14 0.00 -0.04 2.28 2.39 2dk6A18 PRO 36 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 2dk6A18 PRO 36 HG2 0.03 0.08 0.13 -0.04 2.03 2.22 2dk6A18 PRO 36 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 2dk6A18 PRO 36 HD2 0.05 0.17 0.22 -0.04 3.68 4.08 2dk6A18 PRO 36 HD3 0.05 -0.03 0.18 -0.04 3.65 3.81 2dk6A18 ASP 37 H 0.01 0.11 0.28 -0.55 8.40 8.26 2dk6A18 ASP 37 HA 0.01 0.06 0.41 -0.75 4.63 4.36 2dk6A18 ASP 37 HB2 0.02 0.27 0.23 -0.04 2.71 3.18 2dk6A18 ASP 37 HB3 0.01 -0.17 0.10 -0.04 2.70 2.60 2dk6A18 THR 38 H 0.00 0.06 0.08 -0.55 8.28 7.87 2dk6A18 THR 38 HA 0.00 0.10 0.29 -0.75 4.39 4.04 2dk6A18 THR 38 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 2dk6A18 THR 38 HG23 -0.00 0.04 0.08 -0.04 1.22 1.30 2dk6A18 ASN 39 H 0.01 0.13 0.14 -0.55 8.53 8.26 2dk6A18 ASN 39 HA 0.01 0.16 0.38 -0.75 4.76 4.56 2dk6A18 ASN 39 HB2 0.01 -0.06 0.09 -0.04 2.88 2.88 2dk6A18 ASN 39 HB3 0.01 0.08 0.07 -0.04 2.79 2.90 2dk6A18 ASN 39 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 2dk6A18 ASN 39 HD22 0.01 0.04 0.05 -0.04 7.74 7.79 2dk6A18 SER 40 H 0.01 -0.01 -0.25 -0.55 8.46 7.67 2dk6A18 SER 40 HA 0.02 0.16 0.41 -0.75 4.49 4.33 2dk6A18 SER 40 HB2 0.01 0.02 0.06 -0.04 3.95 3.99 2dk6A18 SER 40 HB3 0.01 -0.08 0.01 -0.04 3.93 3.82 2dk6A18 GLN 41 H 0.01 0.00 -0.48 -0.55 8.47 7.46 2dk6A18 GLN 41 HA 0.05 0.11 0.63 -0.75 4.36 4.40 2dk6A18 GLN 41 HB2 0.01 -0.06 0.03 -0.04 2.15 2.09 2dk6A18 GLN 41 HB3 0.04 -0.04 0.16 -0.04 2.02 2.14 2dk6A18 GLN 41 HG2 0.00 -0.05 -0.22 -0.04 2.40 2.09 2dk6A18 GLN 41 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 2dk6A18 GLN 41 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 2dk6A18 GLN 41 HE22 -0.03 -0.07 0.02 -0.04 7.69 7.58 2dk6A18 CYS 42 H 0.03 0.34 -0.77 -0.55 8.50 7.55 2dk6A18 CYS 42 HA 0.02 -0.06 0.73 -0.75 4.58 4.51 2dk6A18 CYS 42 HB2 0.01 0.15 -0.06 -0.04 2.97 3.03 2dk6A18 CYS 42 HB3 0.01 0.02 0.18 -0.04 2.97 3.15 2dk6A18 SER 43 H 0.01 0.12 0.05 -0.55 8.46 8.08 2dk6A18 SER 43 HA 0.02 0.31 0.92 -0.75 4.49 4.99 2dk6A18 SER 43 HB2 0.12 -0.05 -0.13 -0.04 3.95 3.84 2dk6A18 SER 43 HB3 0.19 0.13 -0.30 -0.04 3.93 3.90 2dk6A18 VAL 44 H -0.24 0.13 0.14 -0.55 8.24 7.72 2dk6A18 VAL 44 HA -0.17 0.22 0.85 -0.75 4.13 4.28 2dk6A18 VAL 44 HB -0.34 -0.07 -0.01 -0.04 2.12 1.66 2dk6A18 VAL 44 HG13 -0.47 0.03 -0.24 -0.04 0.97 0.25 2dk6A18 VAL 44 HG23 -0.96 -0.01 -0.15 -0.04 0.95 -0.21 2dk6A18 SER 45 H -0.11 0.13 0.14 -0.55 8.46 8.07 2dk6A18 SER 45 HA 0.03 0.27 0.71 -0.75 4.49 4.75 2dk6A18 SER 45 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.86 2dk6A18 SER 45 HB3 0.03 0.05 0.05 -0.04 3.93 4.02 2dk6A18 SER 46 H 0.12 0.27 -0.22 -0.55 8.46 8.08 2dk6A18 SER 46 HA -0.03 0.04 0.25 -0.75 4.49 4.00 2dk6A18 SER 46 HB2 0.10 -0.16 0.13 -0.04 3.95 3.98 2dk6A18 SER 46 HB3 0.14 0.37 -0.01 -0.04 3.93 4.38 2dk6A18 GLU 47 H 0.02 -0.03 -0.76 -0.55 8.60 7.29 2dk6A18 GLU 47 HA 0.05 0.13 0.42 -0.75 4.29 4.14 2dk6A18 GLU 47 HB2 0.05 0.04 0.04 -0.04 2.09 2.18 2dk6A18 GLU 47 HB3 -0.00 -0.09 0.09 -0.04 1.99 1.94 2dk6A18 GLU 47 HG2 0.03 0.04 -0.03 -0.04 2.34 2.34 2dk6A18 GLU 47 HG3 0.01 -0.02 -0.17 -0.04 2.34 2.13 2dk6A18 ASP 48 H -0.07 0.06 0.05 -0.55 8.40 7.89 2dk6A18 ASP 48 HA -0.07 0.06 0.34 -0.75 4.63 4.20 2dk6A18 ASP 48 HB2 -0.18 -0.06 0.14 -0.04 2.71 2.57 2dk6A18 ASP 48 HB3 -0.13 0.08 -0.00 -0.04 2.70 2.61 2dk6A18 ILE 49 H -0.32 0.29 -0.34 -0.55 8.25 7.32 2dk6A18 ILE 49 HA -0.27 0.02 0.25 -0.75 4.18 3.42 2dk6A18 ILE 49 HB -1.06 0.13 -0.06 -0.04 1.89 0.86 2dk6A18 ILE 49 HG12 -1.14 0.02 -0.16 -0.04 1.49 0.17 2dk6A18 ILE 49 HG13 -0.44 -0.03 -0.13 -0.04 1.21 0.58 2dk6A18 ILE 49 HG23 -1.58 -0.00 -0.13 -0.04 0.93 -0.82 2dk6A18 ILE 49 HD13 -0.37 -0.02 -0.44 -0.04 0.88 0.01 2dk6A18 GLU 50 H -0.41 0.38 -0.38 -0.55 8.60 7.65 2dk6A18 GLU 50 HA -0.17 0.04 0.46 -0.75 4.29 3.87 2dk6A18 GLU 50 HB2 0.30 0.04 0.11 -0.04 2.09 2.50 2dk6A18 GLU 50 HB3 0.05 0.05 0.27 -0.04 1.99 2.32 2dk6A18 GLU 50 HG2 0.24 0.02 -0.01 -0.04 2.34 2.55 2dk6A18 GLU 50 HG3 0.13 -0.04 -0.26 -0.04 2.34 2.12 2dk6A18 LYS 51 H -0.05 0.67 0.11 -0.55 8.42 8.60 2dk6A18 LYS 51 HA 0.03 0.01 0.35 -0.75 4.32 3.95 2dk6A18 LYS 51 HB2 0.01 -0.02 0.07 -0.04 1.87 1.88 2dk6A18 LYS 51 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 2dk6A18 LYS 51 HG2 -0.04 0.12 0.11 -0.04 1.46 1.60 2dk6A18 LYS 51 HG3 -0.01 0.03 -0.41 -0.04 1.46 1.03 2dk6A18 LYS 51 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2dk6A18 LYS 51 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 2dk6A18 LYS 51 HE2 -0.02 -0.08 -0.19 -0.04 2.99 2.66 2dk6A18 LYS 51 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2dk6A18 SER 52 H -0.06 0.54 -0.55 -0.55 8.46 7.85 2dk6A18 SER 52 HA 0.04 0.02 0.49 -0.75 4.49 4.29 2dk6A18 SER 52 HB2 0.15 0.11 0.06 -0.04 3.95 4.23 2dk6A18 SER 52 HB3 0.18 -0.04 -0.05 -0.04 3.93 3.97 2dk6A18 PHE 53 H -0.11 0.50 -0.04 -0.55 8.34 8.15 2dk6A18 PHE 53 HA -0.20 0.20 0.26 -0.75 4.62 4.12 2dk6A18 PHE 53 HB2 -2.27 -0.04 0.10 -0.04 3.15 0.90 2dk6A18 PHE 53 HB3 -0.41 0.09 0.13 -0.04 3.06 2.82 2dk6A18 PHE 53 HD2 -0.45 -0.00 -0.34 -0.04 7.28 6.44 2dk6A18 PHE 53 HE2 0.02 0.04 0.02 -0.04 7.38 7.41 2dk6A18 PHE 53 HZ -0.02 -0.01 0.04 -0.04 7.32 7.28 2dk6A18 LYS 54 H 0.09 0.36 -0.62 -0.55 8.42 7.70 2dk6A18 LYS 54 HA 0.15 0.00 0.28 -0.75 4.32 4.00 2dk6A18 LYS 54 HB2 0.04 0.27 0.09 -0.04 1.87 2.24 2dk6A18 LYS 54 HB3 0.04 -0.05 -0.06 -0.04 1.79 1.68 2dk6A18 LYS 54 HG2 0.09 0.11 -0.10 -0.04 1.46 1.53 2dk6A18 LYS 54 HG3 0.05 -0.08 -0.04 -0.04 1.46 1.34 2dk6A18 LYS 54 HD2 0.06 0.03 -0.00 -0.04 1.69 1.74 2dk6A18 LYS 54 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.58 2dk6A18 LYS 54 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2dk6A18 LYS 54 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2dk6A18 THR 55 H 0.01 0.29 -0.16 -0.55 8.28 7.87 2dk6A18 THR 55 HA -0.02 0.04 0.49 -0.75 4.39 4.15 2dk6A18 THR 55 HB 0.00 -0.03 0.11 -0.04 4.32 4.35 2dk6A18 THR 55 HG23 0.01 0.02 0.11 -0.04 1.22 1.32 2dk6A18 ASN 56 H -0.04 0.40 -0.24 -0.55 8.53 8.10 2dk6A18 ASN 56 HA -0.10 0.20 0.91 -0.75 4.76 5.02 2dk6A18 ASN 56 HB2 -0.00 0.02 -0.04 -0.04 2.88 2.82 2dk6A18 ASN 56 HB3 0.05 -0.08 0.20 -0.04 2.79 2.93 2dk6A18 ASN 56 HD21 0.00 0.02 0.06 -0.04 7.03 7.07 2dk6A18 ASN 56 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 2dk6A18 PRO 57 HA -3.04 0.13 0.47 -0.51 4.44 1.49 2dk6A18 PRO 57 HB2 -0.34 -0.03 0.00 -0.04 2.28 1.88 2dk6A18 PRO 57 HB3 -0.62 0.09 0.09 -0.04 2.02 1.54 2dk6A18 PRO 57 HG2 -0.17 -0.05 0.01 -0.04 2.03 1.77 2dk6A18 PRO 57 HG3 -0.15 0.05 0.03 -0.04 2.03 1.93 2dk6A18 PRO 57 HD2 -0.16 0.03 0.16 -0.04 3.68 3.67 2dk6A18 PRO 57 HD3 -0.21 0.36 -0.24 -0.04 3.65 3.51 2dk6A18 CYS 58 H -0.17 0.10 -0.44 -0.55 8.50 7.45 2dk6A18 CYS 58 HA 0.08 0.20 0.74 -0.75 4.58 4.84 2dk6A18 CYS 58 HB2 0.03 -0.01 0.20 -0.04 2.97 3.14 2dk6A18 CYS 58 HB3 -0.01 0.07 -0.10 -0.04 2.97 2.89 2dk6A18 GLY 59 H 0.10 0.38 -0.27 -0.55 8.43 8.09 2dk6A18 GLY 59 HA2 0.00 0.23 0.87 -0.51 4.01 4.61 2dk6A18 GLY 59 HA3 0.02 0.06 0.40 -0.51 4.01 3.98 2dk6A18 SER 60 H -0.06 0.30 0.23 -0.55 8.46 8.38 2dk6A18 SER 60 HA -0.43 0.22 0.79 -0.75 4.49 4.31 2dk6A18 SER 60 HB2 -0.13 -0.08 -0.09 -0.04 3.95 3.61 2dk6A18 SER 60 HB3 -0.10 0.04 -0.16 -0.04 3.93 3.68 2dk6A18 ILE 61 H -0.25 0.23 0.08 -0.55 8.25 7.76 2dk6A18 ILE 61 HA -0.05 0.17 0.87 -0.75 4.18 4.41 2dk6A18 ILE 61 HB -0.09 0.09 -0.11 -0.04 1.89 1.73 2dk6A18 ILE 61 HG12 0.24 -0.05 -0.41 -0.04 1.49 1.23 2dk6A18 ILE 61 HG13 0.05 0.08 -0.08 -0.04 1.21 1.21 2dk6A18 ILE 61 HG23 -0.19 0.05 0.09 -0.04 0.93 0.83 2dk6A18 ILE 61 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 2dk6A18 SER 62 H 0.01 0.21 0.11 -0.55 8.46 8.24 2dk6A18 SER 62 HA -0.08 0.20 0.98 -0.75 4.49 4.83 2dk6A18 SER 62 HB2 -0.07 0.03 0.02 -0.04 3.95 3.90 2dk6A18 SER 62 HB3 -0.05 -0.04 0.01 -0.04 3.93 3.81 2dk6A18 PHE 63 H -0.35 0.48 0.35 -0.55 8.34 8.27 2dk6A18 PHE 63 HA 0.00 0.17 0.62 -0.75 4.62 4.65 2dk6A18 PHE 63 HB2 0.02 -0.00 0.04 -0.04 3.15 3.17 2dk6A18 PHE 63 HB3 0.00 0.08 -0.27 -0.04 3.06 2.82 2dk6A18 PHE 63 HD2 0.04 0.02 -0.37 -0.04 7.28 6.93 2dk6A18 PHE 63 HE2 0.08 -0.02 -0.16 -0.04 7.38 7.24 2dk6A18 PHE 63 HZ 0.04 -0.02 -0.16 -0.04 7.32 7.15 2dk6A18 THR 64 H 0.27 0.30 0.13 -0.55 8.28 8.43 2dk6A18 THR 64 HA 0.03 0.05 0.85 -0.75 4.39 4.56 2dk6A18 THR 64 HB 0.02 0.09 -0.17 -0.04 4.32 4.22 2dk6A18 THR 64 HG23 -0.06 -0.05 -0.31 -0.04 1.22 0.76 2dk6A18 THR 65 H 0.17 0.19 0.08 -0.55 8.28 8.17 2dk6A18 THR 65 HA 0.15 0.15 0.43 -0.75 4.39 4.37 2dk6A18 THR 65 HB 0.10 0.05 0.07 -0.04 4.32 4.50 2dk6A18 THR 65 HG23 0.19 -0.01 -0.09 -0.04 1.22 1.27 2dk6A18 SER 66 H 0.10 -0.16 0.13 -0.55 8.46 7.98 2dk6A18 SER 66 HA 0.05 0.36 0.97 -0.75 4.49 5.12 2dk6A18 SER 66 HB2 0.04 0.11 -0.08 -0.04 3.95 3.97 2dk6A18 SER 66 HB3 0.05 -0.22 0.16 -0.04 3.93 3.87 2dk6A18 LYS 67 H 0.14 -0.08 0.23 -0.55 8.42 8.15 2dk6A18 LYS 67 HA 0.06 0.30 0.88 -0.75 4.32 4.80 2dk6A18 LYS 67 HB2 0.09 0.07 -0.03 -0.04 1.87 1.96 2dk6A18 LYS 67 HB3 0.25 -0.06 0.05 -0.04 1.79 1.99 2dk6A18 LYS 67 HG2 0.10 0.00 0.01 -0.04 1.46 1.53 2dk6A18 LYS 67 HG3 0.06 -0.03 -0.06 -0.04 1.46 1.39 2dk6A18 LYS 67 HD2 -0.03 -0.00 0.18 -0.04 1.69 1.79 2dk6A18 LYS 67 HD3 0.02 0.05 0.09 -0.04 1.68 1.81 2dk6A18 LYS 67 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2dk6A18 LYS 67 HE3 -0.06 -0.01 0.04 -0.04 2.99 2.92 2dk6A18 PHE 68 H 0.27 -0.23 0.20 -0.55 8.34 8.02 2dk6A18 PHE 68 HA -0.17 0.27 0.90 -0.75 4.62 4.87 2dk6A18 PHE 68 HB2 -0.10 -0.09 0.13 -0.04 3.15 3.05 2dk6A18 PHE 68 HB3 -0.45 0.04 0.12 -0.04 3.06 2.73 2dk6A18 PHE 68 HD2 -0.07 -0.17 -0.14 -0.04 7.28 6.86 2dk6A18 PHE 68 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.32 2dk6A18 PHE 68 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 2dk6A18 SER 69 H -0.36 0.13 0.22 -0.55 8.46 7.91 2dk6A18 SER 69 HA -0.26 0.28 1.09 -0.75 4.49 4.84 2dk6A18 SER 69 HB2 -0.24 -0.07 0.02 -0.04 3.95 3.63 2dk6A18 SER 69 HB3 -0.21 0.07 0.06 -0.04 3.93 3.81 2dk6A18 TYR 70 H -0.44 0.65 0.32 -0.55 8.29 8.27 2dk6A18 TYR 70 HA -0.21 -0.03 0.82 -0.75 4.56 4.39 2dk6A18 TYR 70 HB2 -0.88 -0.00 -0.05 -0.04 3.06 2.09 2dk6A18 TYR 70 HB3 -0.26 0.06 -0.07 -0.04 2.98 2.67 2dk6A18 TYR 70 HD2 -0.02 -0.04 -0.01 -0.04 7.15 7.04 2dk6A18 TYR 70 HE2 0.04 -0.06 0.01 -0.04 6.85 6.80 2dk6A18 LYS 71 H -0.03 0.54 0.30 -0.55 8.42 8.67 2dk6A18 LYS 71 HA -0.14 0.28 1.08 -0.75 4.32 4.78 2dk6A18 LYS 71 HB2 -0.09 -0.02 -0.06 -0.04 1.87 1.65 2dk6A18 LYS 71 HB3 -0.05 0.17 0.12 -0.04 1.79 1.99 2dk6A18 LYS 71 HG2 -0.05 -0.09 -0.29 -0.04 1.46 0.98 2dk6A18 LYS 71 HG3 -0.08 -0.05 -0.14 -0.04 1.46 1.14 2dk6A18 LYS 71 HD2 -0.06 0.02 -0.09 -0.04 1.69 1.52 2dk6A18 LYS 71 HD3 -0.04 0.02 -0.09 -0.04 1.68 1.54 2dk6A18 LYS 71 HE2 -0.04 0.05 -0.09 -0.04 2.99 2.87 2dk6A18 LYS 71 HE3 -0.06 -0.05 -0.13 -0.04 2.99 2.71 2dk6A18 ILE 72 H -0.06 0.44 0.17 -0.55 8.25 8.25 2dk6A18 ILE 72 HA 0.02 0.10 1.07 -0.75 4.18 4.61 2dk6A18 ILE 72 HB -0.09 0.02 0.15 -0.04 1.89 1.93 2dk6A18 ILE 72 HG12 0.20 0.01 -0.15 -0.04 1.49 1.51 2dk6A18 ILE 72 HG13 0.20 -0.06 -0.47 -0.04 1.21 0.84 2dk6A18 ILE 72 HG23 -0.03 0.04 -0.25 -0.04 0.93 0.65 2dk6A18 ILE 72 HD13 0.31 0.00 -0.15 -0.04 0.88 0.99 2dk6A18 ASP 73 H -0.02 0.26 0.18 -0.55 8.40 8.28 2dk6A18 ASP 73 HA -0.19 0.09 0.86 -0.75 4.63 4.64 2dk6A18 ASP 73 HB2 0.03 0.06 0.15 -0.04 2.71 2.91 2dk6A18 ASP 73 HB3 0.00 0.01 0.03 -0.04 2.70 2.71 2dk6A18 PHE 74 H -0.21 0.53 0.25 -0.55 8.34 8.36 2dk6A18 PHE 74 HA 0.30 0.05 0.46 -0.75 4.62 4.68 2dk6A18 PHE 74 HB2 0.06 -0.14 -0.12 -0.04 3.15 2.91 2dk6A18 PHE 74 HB3 0.49 0.19 -0.03 -0.04 3.06 3.67 2dk6A18 PHE 74 HD2 0.14 0.07 -0.12 -0.04 7.28 7.33 2dk6A18 PHE 74 HE2 -0.35 -0.07 -0.24 -0.04 7.38 6.68 2dk6A18 PHE 74 HZ -0.36 -0.03 0.04 -0.04 7.32 6.92 2dk6A18 ALA 75 H 0.16 0.31 -0.14 -0.55 8.40 8.19 2dk6A18 ALA 75 HA 0.14 0.11 0.44 -0.75 4.34 4.27 2dk6A18 ALA 75 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 2dk6A18 GLU 76 H 0.12 0.02 -0.50 -0.55 8.60 7.70 2dk6A18 GLU 76 HA 0.09 0.14 0.57 -0.75 4.29 4.34 2dk6A18 GLU 76 HB2 0.09 0.02 -0.03 -0.04 2.09 2.12 2dk6A18 GLU 76 HB3 0.08 0.01 0.04 -0.04 1.99 2.08 2dk6A18 GLU 76 HG2 0.05 0.05 -0.07 -0.04 2.34 2.33 2dk6A18 GLU 76 HG3 0.05 -0.07 -0.08 -0.04 2.34 2.20 2dk6A18 MET 77 H 0.24 0.27 -0.60 -0.55 8.47 7.83 2dk6A18 MET 77 HA 0.35 -0.00 0.36 -0.75 4.52 4.47 2dk6A18 MET 77 HB2 0.16 0.08 -0.36 -0.04 2.15 1.99 2dk6A18 MET 77 HB3 0.19 -0.08 0.30 -0.04 2.03 2.40 2dk6A18 MET 77 HG2 0.26 0.26 0.07 -0.04 2.63 3.18 2dk6A18 MET 77 HG3 0.15 -0.04 -0.01 -0.04 2.56 2.62 2dk6A18 MET 77 HE3 0.25 -0.01 -0.03 -0.04 2.10 2.28 2dk6A18 LYS 78 H 0.21 0.51 -0.04 -0.55 8.42 8.55 2dk6A18 LYS 78 HA 0.22 -0.05 0.51 -0.75 4.32 4.25 2dk6A18 LYS 78 HB2 0.11 0.30 0.21 -0.04 1.87 2.44 2dk6A18 LYS 78 HB3 0.13 0.19 -0.22 -0.04 1.79 1.85 2dk6A18 LYS 78 HG2 0.10 -0.05 -0.24 -0.04 1.46 1.23 2dk6A18 LYS 78 HG3 0.08 -0.12 -0.44 -0.04 1.46 0.94 2dk6A18 LYS 78 HD2 0.05 -0.08 -0.10 -0.04 1.69 1.52 2dk6A18 LYS 78 HD3 0.06 0.05 -0.05 -0.04 1.68 1.71 2dk6A18 LYS 78 HE2 0.08 0.19 -0.06 -0.04 2.99 3.16 2dk6A18 LYS 78 HE3 0.06 -0.07 -0.04 -0.04 2.99 2.90 2dk6A18 GLN 79 H 0.14 0.21 -0.03 -0.55 8.47 8.24 2dk6A18 GLN 79 HA 0.09 0.03 0.97 -0.75 4.36 4.70 2dk6A18 GLN 79 HB2 0.19 0.00 -0.07 -0.04 2.15 2.23 2dk6A18 GLN 79 HB3 0.07 -0.05 0.04 -0.04 2.02 2.05 2dk6A18 GLN 79 HG2 0.02 -0.09 -0.32 -0.04 2.40 1.97 2dk6A18 GLN 79 HG3 0.07 0.24 -0.13 -0.04 2.39 2.53 2dk6A18 GLN 79 HE21 -0.16 -0.06 -0.16 -0.04 6.97 6.56 2dk6A18 GLN 79 HE22 -0.22 -0.00 -0.13 -0.04 7.69 7.29 2dk6A18 MET 80 H 0.03 0.38 0.33 -0.55 8.47 8.66 2dk6A18 MET 80 HA 0.03 0.19 0.87 -0.75 4.52 4.86 2dk6A18 MET 80 HB2 0.01 -0.00 0.01 -0.04 2.15 2.13 2dk6A18 MET 80 HB3 -0.01 -0.11 0.11 -0.04 2.03 1.98 2dk6A18 MET 80 HG2 -0.01 0.09 -0.24 -0.04 2.63 2.44 2dk6A18 MET 80 HG3 0.01 0.07 0.02 -0.04 2.56 2.61 2dk6A18 MET 80 HE3 0.00 0.00 -0.04 -0.04 2.10 2.03 2dk6A18 ASN 81 H 0.04 0.51 0.22 -0.55 8.53 8.76 2dk6A18 ASN 81 HA 0.16 0.03 0.69 -0.75 4.76 4.89 2dk6A18 ASN 81 HB2 0.06 0.30 0.22 -0.04 2.88 3.42 2dk6A18 ASN 81 HB3 0.09 -0.38 0.14 -0.04 2.79 2.60 2dk6A18 ASN 81 HD21 0.22 -0.18 0.10 -0.04 7.03 7.13 2dk6A18 ASN 81 HD22 0.18 0.09 0.02 -0.04 7.74 7.99 2dk6A18 LEU 82 H -0.06 0.14 0.30 -0.55 8.37 8.22 2dk6A18 LEU 82 HA -0.07 0.30 0.87 -0.75 4.35 4.71 2dk6A18 LEU 82 HB2 -0.20 -0.02 -0.07 -0.04 1.64 1.30 2dk6A18 LEU 82 HB3 -0.13 0.07 -0.01 -0.04 1.64 1.52 2dk6A18 LEU 82 HG -0.13 0.00 -0.16 -0.04 1.64 1.32 2dk6A18 LEU 82 HD13 -0.06 0.03 -0.12 -0.04 0.93 0.74 2dk6A18 LEU 82 HD23 -0.08 0.03 -0.22 -0.04 0.89 0.58 2dk6A18 THR 83 H -0.17 0.02 0.27 -0.55 8.28 7.85 2dk6A18 THR 83 HA -0.28 0.17 0.54 -0.75 4.39 4.07 2dk6A18 THR 83 HB -0.29 -0.08 0.26 -0.04 4.32 4.16 2dk6A18 THR 83 HG23 0.17 -0.01 0.16 -0.04 1.22 1.50 2dk6A18 THR 84 H 0.03 -0.13 0.03 -0.55 8.28 7.67 2dk6A18 THR 84 HA -0.00 0.30 0.84 -0.75 4.39 4.78 2dk6A18 THR 84 HB 0.04 0.09 0.04 -0.04 4.32 4.45 2dk6A18 THR 84 HG23 0.11 0.01 -0.10 -0.04 1.22 1.20 2dk6A18 GLY 85 H 0.02 -0.26 -0.25 -0.55 8.43 7.39 2dk6A18 GLY 85 HA2 0.00 0.38 0.21 -0.51 4.01 4.09 2dk6A18 GLY 85 HA3 -0.00 0.18 0.51 -0.51 4.01 4.19 2dk6A18 LYS 86 H 0.05 -0.21 -0.03 -0.55 8.42 7.67 2dk6A18 LYS 86 HA 0.02 0.20 0.48 -0.75 4.32 4.27 2dk6A18 LYS 86 HB2 0.05 -0.12 0.06 -0.04 1.87 1.81 2dk6A18 LYS 86 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 2dk6A18 LYS 86 HG2 0.04 -0.01 -0.12 -0.04 1.46 1.33 2dk6A18 LYS 86 HG3 0.04 -0.02 -0.00 -0.04 1.46 1.43 2dk6A18 LYS 86 HD2 0.01 0.06 0.05 -0.04 1.69 1.78 2dk6A18 LYS 86 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 2dk6A18 LYS 86 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 2dk6A18 LYS 86 HE3 0.00 0.04 0.05 -0.04 2.99 3.04 2dk6A18 GLN 87 H 0.01 0.18 0.14 -0.55 8.47 8.26 2dk6A18 GLN 87 HA 0.03 0.21 0.97 -0.75 4.36 4.81 2dk6A18 GLN 87 HB2 0.01 -0.04 0.13 -0.04 2.15 2.22 2dk6A18 GLN 87 HB3 0.02 0.07 0.03 -0.04 2.02 2.11 2dk6A18 GLN 87 HG2 0.02 0.10 -0.13 -0.04 2.40 2.35 2dk6A18 GLN 87 HG3 0.02 -0.01 -0.26 -0.04 2.39 2.10 2dk6A18 GLN 87 HE21 0.02 0.00 -0.03 -0.04 6.97 6.93 2dk6A18 GLN 87 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2dk6A18 ARG 88 H 0.03 0.34 0.22 -0.55 8.46 8.50 2dk6A18 ARG 88 HA -0.05 0.20 0.91 -0.75 4.34 4.66 2dk6A18 ARG 88 HB2 -0.08 0.26 0.26 -0.04 1.90 2.29 2dk6A18 ARG 88 HB3 -0.03 -0.10 -0.05 -0.04 1.80 1.58 2dk6A18 ARG 88 HG2 0.03 0.10 0.08 -0.04 1.67 1.84 2dk6A18 ARG 88 HG3 0.06 -0.03 -0.15 -0.04 1.67 1.50 2dk6A18 ARG 88 HD2 -0.04 -0.07 -0.08 -0.04 3.22 2.99 2dk6A18 ARG 88 HD3 0.07 0.18 -0.04 -0.04 3.22 3.38 2dk6A18 LEU 89 H -0.20 0.19 0.24 -0.55 8.37 8.06 2dk6A18 LEU 89 HA 0.12 0.30 1.09 -0.75 4.35 5.11 2dk6A18 LEU 89 HB2 -0.18 -0.09 0.10 -0.04 1.64 1.42 2dk6A18 LEU 89 HB3 0.37 0.10 0.06 -0.04 1.64 2.13 2dk6A18 LEU 89 HG 0.05 -0.04 -0.19 -0.04 1.64 1.42 2dk6A18 LEU 89 HD13 0.18 -0.00 -0.01 -0.04 0.93 1.06 2dk6A18 LEU 89 HD23 0.15 0.05 0.12 -0.04 0.89 1.16 2dk6A18 ILE 90 H 0.34 0.49 0.28 -0.55 8.25 8.81 2dk6A18 ILE 90 HA 0.65 0.07 0.94 -0.75 4.18 5.08 2dk6A18 ILE 90 HB 0.73 0.08 0.06 -0.04 1.89 2.72 2dk6A18 ILE 90 HG12 0.37 0.16 -0.57 -0.04 1.49 1.41 2dk6A18 ILE 90 HG13 0.40 0.05 -0.31 -0.04 1.21 1.31 2dk6A18 ILE 90 HG23 0.49 -0.04 -0.31 -0.04 0.93 1.03 2dk6A18 ILE 90 HD13 0.64 0.00 -0.29 -0.04 0.88 1.19 2dk6A18 LYS 91 H 0.52 0.41 0.14 -0.55 8.42 8.94 2dk6A18 LYS 91 HA -0.03 0.17 0.67 -0.75 4.32 4.38 2dk6A18 LYS 91 HB2 -0.27 0.06 -0.03 -0.04 1.87 1.59 2dk6A18 LYS 91 HB3 -0.28 0.07 -0.27 -0.04 1.79 1.27 2dk6A18 LYS 91 HG2 -0.09 -0.10 -0.23 -0.04 1.46 1.00 2dk6A18 LYS 91 HG3 -0.01 -0.04 -0.19 -0.04 1.46 1.19 2dk6A18 LYS 91 HD2 -0.55 0.07 -0.19 -0.04 1.69 0.98 2dk6A18 LYS 91 HD3 -1.17 -0.00 -0.15 -0.04 1.68 0.32 2dk6A18 LYS 91 HE2 -1.25 -0.02 -0.20 -0.04 2.99 1.48 2dk6A18 LYS 91 HE3 -0.83 0.06 -0.13 -0.04 2.99 2.04 2dk6A18 ARG 92 H -0.30 0.22 0.12 -0.55 8.46 7.95 2dk6A18 ARG 92 HA -0.58 0.18 1.06 -0.75 4.34 4.25 2dk6A18 ARG 92 HB2 -1.47 -0.03 -0.03 -0.04 1.90 0.34 2dk6A18 ARG 92 HB3 -0.57 0.01 0.14 -0.04 1.80 1.34 2dk6A18 ARG 92 HG2 -0.39 -0.02 -0.20 -0.04 1.67 1.02 2dk6A18 ARG 92 HG3 -0.94 0.11 -0.09 -0.04 1.67 0.70 2dk6A18 ARG 92 HD2 -0.32 -0.01 -0.11 -0.04 3.22 2.74 2dk6A18 ARG 92 HD3 -1.22 -0.02 -0.07 -0.04 3.22 1.87 2dk6A18 ALA 93 H 0.12 0.54 0.24 -0.55 8.40 8.75 2dk6A18 ALA 93 HA 0.20 0.13 0.66 -0.75 4.34 4.56 2dk6A18 ALA 93 HB3 -0.15 0.01 -0.10 -0.04 1.41 1.12 2dk6A18 PRO 94 HA -0.09 0.13 0.68 -0.51 4.44 4.65 2dk6A18 PRO 94 HB2 -0.20 0.06 0.01 -0.04 2.28 2.11 2dk6A18 PRO 94 HB3 -0.69 -0.02 -0.01 -0.04 2.02 1.27 2dk6A18 PRO 94 HG2 -0.16 0.09 0.09 -0.04 2.03 2.01 2dk6A18 PRO 94 HG3 -0.35 0.03 0.06 -0.04 2.03 1.72 2dk6A18 PRO 94 HD2 -0.08 0.09 0.23 -0.04 3.68 3.88 2dk6A18 PRO 94 HD3 -0.17 0.12 0.16 -0.04 3.65 3.73 2dk6A18 PHE 95 H 0.34 0.34 0.26 -0.55 8.34 8.73 2dk6A18 PHE 95 HA 0.15 0.05 0.31 -0.75 4.62 4.38 2dk6A18 PHE 95 HB2 -0.03 0.03 0.12 -0.04 3.15 3.23 2dk6A18 PHE 95 HB3 0.02 -0.14 0.09 -0.04 3.06 2.98 2dk6A18 PHE 95 HD2 0.01 0.06 0.00 -0.04 7.28 7.31 2dk6A18 PHE 95 HE2 0.03 0.02 -0.13 -0.04 7.38 7.25 2dk6A18 PHE 95 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 2dk6A18 SER 96 H 0.23 0.08 0.08 -0.55 8.46 8.30 2dk6A18 SER 96 HA 0.04 0.28 0.84 -0.75 4.49 4.90 2dk6A18 SER 96 HB2 0.03 0.09 0.17 -0.04 3.95 4.20 2dk6A18 SER 96 HB3 0.03 0.06 0.02 -0.04 3.93 4.00 2dk6A18 SER 97 H 0.10 0.13 -0.46 -0.55 8.46 7.69 2dk6A18 SER 97 HA 0.03 -0.00 0.22 -0.75 4.49 3.98 2dk6A18 SER 97 HB2 0.00 0.01 0.05 -0.04 3.95 3.98 2dk6A18 SER 97 HB3 0.00 -0.10 -0.15 -0.04 3.93 3.64 2dk6A18 GLY 98 H 0.13 -0.18 -0.50 -0.55 8.43 7.34 2dk6A18 GLY 98 HA2 0.06 0.11 0.25 -0.51 4.01 3.92 2dk6A18 GLY 98 HA3 0.09 -0.04 0.17 -0.51 4.01 3.72 2dk6A18 PRO 99 HA 0.01 0.04 0.48 -0.51 4.44 4.46 2dk6A18 PRO 99 HB2 0.01 0.08 -0.04 -0.04 2.28 2.29 2dk6A18 PRO 99 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2dk6A18 PRO 99 HG2 0.03 0.00 0.00 -0.04 2.03 2.02 2dk6A18 PRO 99 HG3 0.02 0.00 0.17 -0.04 2.03 2.19 2dk6A18 PRO 99 HD2 0.05 0.01 0.15 -0.04 3.68 3.85 2dk6A18 PRO 99 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 2dk6A18 SER 100 H 0.00 0.12 0.22 -0.55 8.46 8.26 2dk6A18 SER 100 HA 0.01 0.18 0.75 -0.75 4.49 4.68 2dk6A18 SER 100 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 2dk6A18 SER 100 HB3 -0.01 -0.05 0.14 -0.04 3.93 3.98 2dk6A18 SER 101 H -0.00 0.04 0.11 -0.55 8.46 8.06 2dk6A18 SER 101 HA -0.00 0.06 0.57 -0.75 4.49 4.37 2dk6A18 SER 101 HB2 -0.00 -0.00 0.18 -0.04 3.95 4.08 2dk6A18 SER 101 HB3 -0.00 0.04 0.03 -0.04 3.93 3.95 2dk6A18 GLY 102 H 0.00 0.16 0.11 -0.55 8.43 8.16 2dk6A18 GLY 102 HA2 0.00 0.14 0.39 -0.51 4.01 4.04 2dk6A18 GLY 102 HA3 0.01 0.11 0.06 -0.51 4.01 3.67