============================================================================= 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 6.676 -4.669 -0.458 -99.200 -91.000 TRP6 20 1.020 6.999 -5.525 -2.633 -99.200 -91.000 TRP 22 1.040 -1.674 -2.151 -2.319 -99.200 -91.000 TRP6 22 1.020 -3.253 -3.456 -3.489 -99.200 -91.000 PHE 23 1.000 1.766 3.246 -7.126 -99.200 -91.000 TYR 24 0.840 -6.693 5.556 -7.632 -99.200 -91.000 TRP 31 1.040 -2.246 2.428 -14.181 -99.200 -91.000 TRP6 31 1.020 -3.080 0.453 -13.195 -99.200 -91.000 HIS 32 0.900 -4.315 9.633 -11.256 -99.200 -91.000 PHE 34 1.000 -5.425 2.174 -3.823 -99.200 -91.000 PHE 53 1.000 -3.093 -8.962 -2.268 -99.200 -91.000 PHE 63 1.000 -13.080 2.598 1.018 -99.200 -91.000 PHE 68 1.000 -20.067 11.346 -3.250 -99.200 -91.000 TYR 70 0.840 -15.587 6.103 -3.416 -99.200 -91.000 PHE 74 1.000 -7.355 -6.262 -1.253 -99.200 -91.000 PHE 95 1.000 4.947 4.943 -0.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk6A6 GLY 1 HA2 0.00 -0.08 0.18 -0.51 4.01 3.60 2dk6A6 GLY 1 HA3 0.00 -0.04 0.18 -0.51 4.01 3.64 2dk6A6 SER 2 H -0.00 0.18 0.01 -0.55 8.46 8.09 2dk6A6 SER 2 HA -0.00 0.05 0.57 -0.75 4.49 4.35 2dk6A6 SER 2 HB2 -0.01 0.01 0.03 -0.04 3.95 3.95 2dk6A6 SER 2 HB3 -0.01 -0.06 -0.03 -0.04 3.93 3.79 2dk6A6 SER 3 H -0.01 0.20 0.01 -0.55 8.46 8.12 2dk6A6 SER 3 HA -0.01 0.22 0.83 -0.75 4.49 4.77 2dk6A6 SER 3 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 2dk6A6 SER 3 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2dk6A6 GLY 4 H -0.01 0.19 -0.61 -0.55 8.43 7.45 2dk6A6 GLY 4 HA2 -0.01 0.10 0.43 -0.51 4.01 4.01 2dk6A6 GLY 4 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 2dk6A6 SER 5 H -0.02 0.23 -0.01 -0.55 8.46 8.12 2dk6A6 SER 5 HA -0.01 0.15 0.82 -0.75 4.49 4.69 2dk6A6 SER 5 HB2 -0.01 0.02 -0.21 -0.04 3.95 3.70 2dk6A6 SER 5 HB3 -0.02 0.01 0.04 -0.04 3.93 3.92 2dk6A6 SER 6 H -0.01 0.25 0.11 -0.55 8.46 8.25 2dk6A6 SER 6 HA -0.02 0.16 0.89 -0.75 4.49 4.77 2dk6A6 SER 6 HB2 -0.02 0.05 0.02 -0.04 3.95 3.96 2dk6A6 SER 6 HB3 -0.02 0.01 -0.14 -0.04 3.93 3.74 2dk6A6 GLY 7 H -0.02 0.17 0.02 -0.55 8.43 8.05 2dk6A6 GLY 7 HA2 -0.01 0.16 0.63 -0.51 4.01 4.28 2dk6A6 GLY 7 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.80 2dk6A6 ASN 8 H -0.02 0.15 0.13 -0.55 8.53 8.25 2dk6A6 ASN 8 HA -0.02 0.18 0.94 -0.75 4.76 5.12 2dk6A6 ASN 8 HB2 -0.01 -0.02 0.06 -0.04 2.88 2.86 2dk6A6 ASN 8 HB3 -0.01 0.09 0.04 -0.04 2.79 2.86 2dk6A6 ASN 8 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2dk6A6 ASN 8 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 2dk6A6 GLU 9 H -0.02 0.10 0.13 -0.55 8.60 8.27 2dk6A6 GLU 9 HA -0.02 0.03 0.42 -0.75 4.29 3.96 2dk6A6 GLU 9 HB2 -0.02 0.06 0.08 -0.04 2.09 2.17 2dk6A6 GLU 9 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 2dk6A6 GLU 9 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 2dk6A6 GLU 9 HG3 -0.01 0.02 -0.15 -0.04 2.34 2.16 2dk6A6 VAL 10 H -0.02 0.08 0.18 -0.55 8.24 7.92 2dk6A6 VAL 10 HA -0.02 0.01 0.43 -0.75 4.13 3.80 2dk6A6 VAL 10 HB -0.02 0.07 0.06 -0.04 2.12 2.20 2dk6A6 VAL 10 HG13 -0.03 0.00 0.09 -0.04 0.97 0.99 2dk6A6 VAL 10 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 2dk6A6 ASP 11 H -0.01 0.08 0.18 -0.55 8.40 8.10 2dk6A6 ASP 11 HA -0.00 0.21 0.83 -0.75 4.63 4.92 2dk6A6 ASP 11 HB2 -0.01 0.07 0.00 -0.04 2.71 2.74 2dk6A6 ASP 11 HB3 -0.00 -0.02 -0.05 -0.04 2.70 2.58 2dk6A6 ASP 12 H 0.00 0.14 0.08 -0.55 8.40 8.08 2dk6A6 ASP 12 HA 0.01 0.15 0.64 -0.75 4.63 4.69 2dk6A6 ASP 12 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 2dk6A6 ASP 12 HB3 0.01 -0.03 0.23 -0.04 2.70 2.87 2dk6A6 MET 13 H 0.01 0.35 0.13 -0.55 8.47 8.41 2dk6A6 MET 13 HA 0.01 0.19 0.84 -0.75 4.52 4.80 2dk6A6 MET 13 HB2 0.00 0.04 -0.09 -0.04 2.15 2.06 2dk6A6 MET 13 HB3 0.00 -0.03 0.08 -0.04 2.03 2.04 2dk6A6 MET 13 HG2 0.00 0.08 -0.30 -0.04 2.63 2.37 2dk6A6 MET 13 HG3 -0.00 -0.01 -0.10 -0.04 2.56 2.40 2dk6A6 MET 13 HE3 0.00 0.04 0.04 -0.04 2.10 2.13 2dk6A6 ASP 14 H 0.01 0.10 0.10 -0.55 8.40 8.06 2dk6A6 ASP 14 HA 0.02 0.03 0.41 -0.75 4.63 4.33 2dk6A6 ASP 14 HB2 0.00 -0.02 0.15 -0.04 2.71 2.80 2dk6A6 ASP 14 HB3 0.01 0.04 -0.03 -0.04 2.70 2.68 2dk6A6 THR 15 H 0.03 0.14 0.24 -0.55 8.28 8.14 2dk6A6 THR 15 HA 0.01 0.11 0.85 -0.75 4.39 4.60 2dk6A6 THR 15 HB 0.04 0.06 0.04 -0.04 4.32 4.42 2dk6A6 THR 15 HG23 0.04 0.03 -0.02 -0.04 1.22 1.22 2dk6A6 SER 16 H -0.00 0.15 0.11 -0.55 8.46 8.18 2dk6A6 SER 16 HA 0.02 0.14 0.67 -0.75 4.49 4.56 2dk6A6 SER 16 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2dk6A6 SER 16 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.92 2dk6A6 ASP 17 H 0.01 0.09 0.10 -0.55 8.40 8.05 2dk6A6 ASP 17 HA 0.04 0.02 0.33 -0.75 4.63 4.27 2dk6A6 ASP 17 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 2dk6A6 ASP 17 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.79 2dk6A6 THR 18 H 0.04 0.13 0.21 -0.55 8.28 8.11 2dk6A6 THR 18 HA -0.13 0.11 0.95 -0.75 4.39 4.56 2dk6A6 THR 18 HB -0.19 -0.03 0.11 -0.04 4.32 4.17 2dk6A6 THR 18 HG23 -0.69 -0.02 -0.14 -0.04 1.22 0.33 2dk6A6 GLN 19 H -0.13 0.15 0.12 -0.55 8.47 8.06 2dk6A6 GLN 19 HA 0.06 0.08 0.53 -0.75 4.36 4.27 2dk6A6 GLN 19 HB2 0.01 0.03 -0.01 -0.04 2.15 2.14 2dk6A6 GLN 19 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 2dk6A6 GLN 19 HG2 -0.06 0.04 0.16 -0.04 2.40 2.49 2dk6A6 GLN 19 HG3 0.18 -0.22 0.03 -0.04 2.39 2.33 2dk6A6 GLN 19 HE21 -0.06 0.02 0.02 -0.04 6.97 6.91 2dk6A6 GLN 19 HE22 -0.16 0.04 -0.01 -0.04 7.69 7.52 2dk6A6 TRP 20 H 0.35 0.17 0.16 -0.55 7.97 8.10 2dk6A6 TRP 20 HA 0.13 0.12 0.79 -0.75 4.62 4.90 2dk6A6 TRP 20 HB2 0.13 -0.05 0.10 -0.04 3.23 3.37 2dk6A6 TRP 20 HB3 0.07 0.08 -0.11 -0.04 3.23 3.22 2dk6A6 TRP 20 HD1 0.07 -0.03 0.04 -0.04 7.22 7.25 2dk6A6 TRP 20 HE1 0.03 -0.03 -0.02 -0.04 10.20 10.14 2dk6A6 TRP 20 HE3 -0.05 0.00 -0.19 -0.04 7.59 7.32 2dk6A6 TRP 20 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.35 2dk6A6 TRP 20 HZ3 -0.07 0.06 -0.01 -0.04 7.13 7.07 2dk6A6 TRP 20 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 2dk6A6 GLY 21 H 0.26 0.33 0.01 -0.55 8.43 8.48 2dk6A6 GLY 21 HA2 0.26 0.07 0.87 -0.51 4.01 4.71 2dk6A6 GLY 21 HA3 -0.16 0.01 0.33 -0.51 4.01 3.68 2dk6A6 TRP 22 H 0.09 0.07 0.25 -0.55 7.97 7.83 2dk6A6 TRP 22 HA 0.28 0.27 1.17 -0.75 4.62 5.58 2dk6A6 TRP 22 HB2 -0.06 -0.14 0.16 -0.04 3.23 3.14 2dk6A6 TRP 22 HB3 0.20 0.04 0.02 -0.04 3.23 3.45 2dk6A6 TRP 22 HD1 0.03 -0.01 -0.28 -0.04 7.22 6.93 2dk6A6 TRP 22 HE1 -0.12 0.01 -0.04 -0.04 10.20 10.02 2dk6A6 TRP 22 HE3 0.37 0.02 -0.06 -0.04 7.59 7.88 2dk6A6 TRP 22 HZ2 -0.89 0.05 -0.10 -0.04 7.44 6.46 2dk6A6 TRP 22 HZ3 0.28 0.02 -0.17 -0.04 7.13 7.22 2dk6A6 TRP 22 HH2 -0.11 0.07 -0.11 -0.04 7.19 7.01 2dk6A6 PHE 23 H 0.66 0.76 0.42 -0.55 8.34 9.63 2dk6A6 PHE 23 HA 0.23 0.07 0.80 -0.75 4.62 4.97 2dk6A6 PHE 23 HB2 0.09 0.02 -0.11 -0.04 3.15 3.11 2dk6A6 PHE 23 HB3 0.15 -0.05 -0.21 -0.04 3.06 2.92 2dk6A6 PHE 23 HD2 -0.01 -0.05 -0.36 -0.04 7.28 6.82 2dk6A6 PHE 23 HE2 -0.10 0.12 -0.23 -0.04 7.38 7.13 2dk6A6 PHE 23 HZ -0.19 0.07 -0.18 -0.04 7.32 6.98 2dk6A6 TYR 24 H -0.08 0.51 0.10 -0.55 8.29 8.26 2dk6A6 TYR 24 HA 0.24 0.17 1.06 -0.75 4.56 5.27 2dk6A6 TYR 24 HB2 -0.13 0.10 0.03 -0.04 3.06 3.02 2dk6A6 TYR 24 HB3 -0.51 -0.09 -0.14 -0.04 2.98 2.20 2dk6A6 TYR 24 HD2 -0.71 0.05 -0.11 -0.04 7.15 6.34 2dk6A6 TYR 24 HE2 -0.15 -0.02 -0.18 -0.04 6.85 6.46 2dk6A6 LEU 25 H -0.68 0.51 0.08 -0.55 8.37 7.74 2dk6A6 LEU 25 HA -1.63 -0.05 0.27 -0.75 4.35 2.19 2dk6A6 LEU 25 HB2 -3.01 0.02 0.05 -0.04 1.64 -1.34 2dk6A6 LEU 25 HB3 -0.87 -0.12 0.12 -0.04 1.64 0.72 2dk6A6 LEU 25 HG -0.55 0.07 -0.28 -0.04 1.64 0.84 2dk6A6 LEU 25 HD13 -0.83 -0.02 -0.02 -0.04 0.93 0.02 2dk6A6 LEU 25 HD23 -0.32 -0.02 -0.01 -0.04 0.89 0.50 2dk6A6 ALA 26 H -0.61 0.18 -0.16 -0.55 8.40 7.27 2dk6A6 ALA 26 HA -0.09 0.21 0.95 -0.75 4.34 4.65 2dk6A6 ALA 26 HB3 -0.21 -0.02 0.08 -0.04 1.41 1.22 2dk6A6 GLU 27 H -0.03 0.20 0.14 -0.55 8.60 8.36 2dk6A6 GLU 27 HA -0.07 0.12 0.36 -0.75 4.29 3.94 2dk6A6 GLU 27 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.09 2dk6A6 GLU 27 HB3 -0.03 0.05 0.05 -0.04 1.99 2.03 2dk6A6 GLU 27 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.36 2dk6A6 GLU 27 HG3 -0.02 0.00 0.05 -0.04 2.34 2.33 2dk6A6 CYS 28 H -0.02 0.01 -0.35 -0.55 8.50 7.59 2dk6A6 CYS 28 HA -0.01 0.11 0.43 -0.75 4.58 4.35 2dk6A6 CYS 28 HB2 0.02 -0.02 0.02 -0.04 2.97 2.95 2dk6A6 CYS 28 HB3 0.01 0.03 0.06 -0.04 2.97 3.03 2dk6A6 GLY 29 H -0.12 0.36 -0.42 -0.55 8.43 7.70 2dk6A6 GLY 29 HA2 -0.10 0.04 0.30 -0.51 4.01 3.75 2dk6A6 GLY 29 HA3 -0.04 0.19 0.87 -0.51 4.01 4.52 2dk6A6 LYS 30 H -0.08 0.08 -0.19 -0.55 8.42 7.68 2dk6A6 LYS 30 HA 0.06 0.09 0.59 -0.75 4.32 4.31 2dk6A6 LYS 30 HB2 -0.05 -0.06 0.07 -0.04 1.87 1.78 2dk6A6 LYS 30 HB3 -0.09 0.13 -0.05 -0.04 1.79 1.74 2dk6A6 LYS 30 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.37 2dk6A6 LYS 30 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 2dk6A6 LYS 30 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 2dk6A6 LYS 30 HD3 0.02 0.05 0.01 -0.04 1.68 1.73 2dk6A6 LYS 30 HE2 0.08 -0.06 0.09 -0.04 2.99 3.06 2dk6A6 LYS 30 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 2dk6A6 TRP 31 H 0.35 0.13 0.16 -0.55 7.97 8.06 2dk6A6 TRP 31 HA -0.37 0.04 0.43 -0.75 4.62 3.97 2dk6A6 TRP 31 HB2 -0.14 0.01 -0.03 -0.04 3.23 3.03 2dk6A6 TRP 31 HB3 -0.11 -0.03 -0.27 -0.04 3.23 2.78 2dk6A6 TRP 31 HD1 -0.13 -0.02 0.14 -0.04 7.22 7.17 2dk6A6 TRP 31 HE1 -0.06 0.05 0.02 -0.04 10.20 10.16 2dk6A6 TRP 31 HE3 0.03 -0.05 -0.51 -0.04 7.59 7.01 2dk6A6 TRP 31 HZ2 -0.02 0.03 -0.03 -0.04 7.44 7.37 2dk6A6 TRP 31 HZ3 0.08 -0.08 -0.54 -0.04 7.13 6.55 2dk6A6 TRP 31 HH2 0.02 0.10 -0.13 -0.04 7.19 7.13 2dk6A6 HIS 32 H -0.49 0.67 0.14 -0.55 8.41 8.18 2dk6A6 HIS 32 HA -0.07 0.13 0.92 -0.75 4.63 4.84 2dk6A6 HIS 32 HB2 -0.91 0.03 0.07 -0.04 3.26 2.42 2dk6A6 HIS 32 HB3 -0.21 0.05 -0.00 -0.04 3.20 2.99 2dk6A6 HIS 32 HD2 -0.03 0.04 -0.03 -0.04 6.97 6.89 2dk6A6 HIS 32 HE1 -0.05 -0.12 -0.03 -0.04 7.75 7.50 2dk6A6 MET 33 H 0.05 0.13 0.12 -0.55 8.47 8.23 2dk6A6 MET 33 HA -0.42 0.05 0.64 -0.75 4.52 4.04 2dk6A6 MET 33 HB2 -0.25 -0.03 0.16 -0.04 2.15 1.99 2dk6A6 MET 33 HB3 -0.17 0.04 0.10 -0.04 2.03 1.95 2dk6A6 MET 33 HG2 -0.49 -0.04 0.18 -0.04 2.63 2.24 2dk6A6 MET 33 HG3 -2.14 0.11 0.12 -0.04 2.56 0.61 2dk6A6 MET 33 HE3 -0.24 0.01 0.03 -0.04 2.10 1.85 2dk6A6 PHE 34 H 0.17 0.29 0.22 -0.55 8.34 8.46 2dk6A6 PHE 34 HA 0.26 0.11 0.33 -0.75 4.62 4.57 2dk6A6 PHE 34 HB2 0.05 -0.09 0.11 -0.04 3.15 3.17 2dk6A6 PHE 34 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 2dk6A6 PHE 34 HD2 0.12 0.03 -0.26 -0.04 7.28 7.13 2dk6A6 PHE 34 HE2 0.34 0.04 -0.15 -0.04 7.38 7.58 2dk6A6 PHE 34 HZ 0.29 0.03 -0.15 -0.04 7.32 7.44 2dk6A6 GLN 35 H 0.20 0.23 0.13 -0.55 8.47 8.49 2dk6A6 GLN 35 HA 0.08 -0.02 0.46 -0.75 4.36 4.13 2dk6A6 GLN 35 HB2 0.05 0.05 0.02 -0.04 2.15 2.23 2dk6A6 GLN 35 HB3 0.07 0.20 -0.01 -0.04 2.02 2.24 2dk6A6 GLN 35 HG2 0.09 -0.11 -0.13 -0.04 2.40 2.20 2dk6A6 GLN 35 HG3 0.04 0.00 -0.19 -0.04 2.39 2.20 2dk6A6 GLN 35 HE21 0.06 0.27 -0.23 -0.04 6.97 7.03 2dk6A6 GLN 35 HE22 0.02 -0.11 -0.05 -0.04 7.69 7.51 2dk6A6 PRO 36 HA -0.02 0.03 0.28 -0.51 4.44 4.22 2dk6A6 PRO 36 HB2 0.00 0.18 -0.04 -0.04 2.28 2.38 2dk6A6 PRO 36 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 2dk6A6 PRO 36 HG2 0.02 0.07 0.07 -0.04 2.03 2.15 2dk6A6 PRO 36 HG3 0.02 0.01 0.07 -0.04 2.03 2.08 2dk6A6 PRO 36 HD2 0.05 0.16 0.21 -0.04 3.68 4.06 2dk6A6 PRO 36 HD3 0.04 -0.01 0.15 -0.04 3.65 3.79 2dk6A6 ASP 37 H -0.01 -0.18 0.19 -0.55 8.40 7.85 2dk6A6 ASP 37 HA 0.03 0.18 0.56 -0.75 4.63 4.64 2dk6A6 ASP 37 HB2 0.05 -0.00 0.13 -0.04 2.71 2.84 2dk6A6 ASP 37 HB3 0.06 0.11 0.04 -0.04 2.70 2.87 2dk6A6 THR 38 H 0.05 0.08 0.09 -0.55 8.28 7.95 2dk6A6 THR 38 HA 0.02 0.04 0.31 -0.75 4.39 4.01 2dk6A6 THR 38 HB 0.04 0.06 -0.02 -0.04 4.32 4.36 2dk6A6 THR 38 HG23 0.02 -0.06 0.08 -0.04 1.22 1.22 2dk6A6 ASN 39 H 0.02 0.09 0.14 -0.55 8.53 8.24 2dk6A6 ASN 39 HA 0.01 0.12 0.38 -0.75 4.76 4.51 2dk6A6 ASN 39 HB2 0.01 -0.06 0.16 -0.04 2.88 2.95 2dk6A6 ASN 39 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 2dk6A6 ASN 39 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2dk6A6 ASN 39 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2dk6A6 SER 40 H 0.01 -0.01 -0.25 -0.55 8.46 7.67 2dk6A6 SER 40 HA 0.01 -0.00 0.37 -0.75 4.49 4.12 2dk6A6 SER 40 HB2 0.01 0.03 -0.00 -0.04 3.95 3.95 2dk6A6 SER 40 HB3 0.01 -0.01 0.07 -0.04 3.93 3.97 2dk6A6 GLN 41 H 0.01 0.08 0.27 -0.55 8.47 8.29 2dk6A6 GLN 41 HA 0.01 0.00 0.42 -0.75 4.36 4.04 2dk6A6 GLN 41 HB2 0.03 0.11 0.26 -0.04 2.15 2.51 2dk6A6 GLN 41 HB3 0.02 -0.07 0.11 -0.04 2.02 2.03 2dk6A6 GLN 41 HG2 0.02 -0.15 -0.80 -0.04 2.40 1.44 2dk6A6 GLN 41 HG3 0.05 0.02 0.12 -0.04 2.39 2.54 2dk6A6 GLN 41 HE21 0.01 -0.13 -0.03 -0.04 6.97 6.77 2dk6A6 GLN 41 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.61 2dk6A6 CYS 42 H 0.01 0.18 -0.35 -0.55 8.50 7.79 2dk6A6 CYS 42 HA 0.03 -0.01 0.11 -0.75 4.58 3.96 2dk6A6 CYS 42 HB2 -0.00 -0.25 0.08 -0.04 2.97 2.76 2dk6A6 CYS 42 HB3 0.01 0.21 -0.02 -0.04 2.97 3.13 2dk6A6 SER 43 H -0.02 -0.24 0.18 -0.55 8.46 7.84 2dk6A6 SER 43 HA -0.19 0.22 0.55 -0.75 4.49 4.31 2dk6A6 SER 43 HB2 -0.53 -0.06 0.12 -0.04 3.95 3.44 2dk6A6 SER 43 HB3 0.04 0.05 0.06 -0.04 3.93 4.05 2dk6A6 VAL 44 H -0.93 0.14 0.07 -0.55 8.24 6.97 2dk6A6 VAL 44 HA -0.22 0.07 0.56 -0.75 4.13 3.79 2dk6A6 VAL 44 HB -0.26 -0.04 -0.11 -0.04 2.12 1.67 2dk6A6 VAL 44 HG13 -0.28 0.03 -0.08 -0.04 0.97 0.60 2dk6A6 VAL 44 HG23 -0.54 0.00 -0.01 -0.04 0.95 0.36 2dk6A6 SER 45 H -0.11 0.12 0.15 -0.55 8.46 8.07 2dk6A6 SER 45 HA -0.02 0.18 0.34 -0.75 4.49 4.24 2dk6A6 SER 45 HB2 -0.02 -0.11 0.08 -0.04 3.95 3.86 2dk6A6 SER 45 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 2dk6A6 SER 46 H 0.06 0.24 0.00 -0.55 8.46 8.22 2dk6A6 SER 46 HA -0.24 0.09 0.30 -0.75 4.49 3.89 2dk6A6 SER 46 HB2 0.18 -0.03 0.14 -0.04 3.95 4.20 2dk6A6 SER 46 HB3 0.14 0.11 0.17 -0.04 3.93 4.30 2dk6A6 GLU 47 H 0.02 -0.00 -0.52 -0.55 8.60 7.56 2dk6A6 GLU 47 HA 0.07 0.17 0.44 -0.75 4.29 4.21 2dk6A6 GLU 47 HB2 0.07 0.01 0.06 -0.04 2.09 2.18 2dk6A6 GLU 47 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 2dk6A6 GLU 47 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 2dk6A6 GLU 47 HG3 0.08 0.04 -0.00 -0.04 2.34 2.42 2dk6A6 ASP 48 H -0.06 0.02 -0.06 -0.55 8.40 7.74 2dk6A6 ASP 48 HA -0.06 0.05 0.31 -0.75 4.63 4.18 2dk6A6 ASP 48 HB2 -0.15 -0.01 0.06 -0.04 2.71 2.56 2dk6A6 ASP 48 HB3 -0.10 0.06 0.00 -0.04 2.70 2.62 2dk6A6 ILE 49 H -0.28 0.47 -0.57 -0.55 8.25 7.32 2dk6A6 ILE 49 HA -0.20 0.03 0.35 -0.75 4.18 3.61 2dk6A6 ILE 49 HB -0.99 0.05 0.00 -0.04 1.89 0.92 2dk6A6 ILE 49 HG12 -0.48 -0.01 -0.12 -0.04 1.49 0.84 2dk6A6 ILE 49 HG13 -0.41 -0.08 -0.25 -0.04 1.21 0.43 2dk6A6 ILE 49 HG23 -1.14 0.00 -0.24 -0.04 0.93 -0.49 2dk6A6 ILE 49 HD13 -1.07 -0.00 -0.30 -0.04 0.88 -0.54 2dk6A6 GLU 50 H -0.56 0.52 0.00 -0.55 8.60 8.02 2dk6A6 GLU 50 HA 0.07 0.00 0.28 -0.75 4.29 3.89 2dk6A6 GLU 50 HB2 0.39 0.06 0.10 -0.04 2.09 2.60 2dk6A6 GLU 50 HB3 0.12 0.03 0.14 -0.04 1.99 2.23 2dk6A6 GLU 50 HG2 0.45 -0.02 -0.02 -0.04 2.34 2.72 2dk6A6 GLU 50 HG3 0.35 0.03 -0.06 -0.04 2.34 2.62 2dk6A6 LYS 51 H -0.05 0.53 -0.51 -0.55 8.42 7.83 2dk6A6 LYS 51 HA 0.02 0.01 0.40 -0.75 4.32 4.00 2dk6A6 LYS 51 HB2 -0.02 0.15 0.07 -0.04 1.87 2.03 2dk6A6 LYS 51 HB3 -0.00 -0.04 -0.05 -0.04 1.79 1.66 2dk6A6 LYS 51 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 2dk6A6 LYS 51 HG3 0.03 -0.00 -0.04 -0.04 1.46 1.40 2dk6A6 LYS 51 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.50 2dk6A6 LYS 51 HD3 -0.01 -0.01 -0.21 -0.04 1.68 1.41 2dk6A6 LYS 51 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 2dk6A6 LYS 51 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2dk6A6 SER 52 H -0.02 0.50 0.01 -0.55 8.46 8.40 2dk6A6 SER 52 HA 0.04 -0.06 0.36 -0.75 4.49 4.08 2dk6A6 SER 52 HB2 0.07 0.03 0.14 -0.04 3.95 4.15 2dk6A6 SER 52 HB3 0.33 0.07 0.08 -0.04 3.93 4.37 2dk6A6 PHE 53 H -0.17 0.54 -0.41 -0.55 8.34 7.75 2dk6A6 PHE 53 HA -1.17 0.21 0.20 -0.75 4.62 3.10 2dk6A6 PHE 53 HB2 -1.82 -0.08 -0.08 -0.04 3.15 1.14 2dk6A6 PHE 53 HB3 -0.32 0.15 0.01 -0.04 3.06 2.86 2dk6A6 PHE 53 HD2 -0.39 0.01 -0.14 -0.04 7.28 6.72 2dk6A6 PHE 53 HE2 0.01 0.04 -0.02 -0.04 7.38 7.38 2dk6A6 PHE 53 HZ -0.02 -0.02 0.00 -0.04 7.32 7.24 2dk6A6 LYS 54 H -0.01 0.39 -0.27 -0.55 8.42 7.98 2dk6A6 LYS 54 HA -0.11 -0.01 0.31 -0.75 4.32 3.75 2dk6A6 LYS 54 HB2 -0.02 0.17 0.23 -0.04 1.87 2.21 2dk6A6 LYS 54 HB3 -0.04 -0.07 0.01 -0.04 1.79 1.65 2dk6A6 LYS 54 HG2 0.07 -0.04 0.04 -0.04 1.46 1.48 2dk6A6 LYS 54 HG3 0.06 0.20 0.10 -0.04 1.46 1.77 2dk6A6 LYS 54 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 2dk6A6 LYS 54 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2dk6A6 LYS 54 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2dk6A6 LYS 54 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2dk6A6 THR 55 H -0.06 0.31 -0.08 -0.55 8.28 7.90 2dk6A6 THR 55 HA -0.06 0.01 0.42 -0.75 4.39 4.00 2dk6A6 THR 55 HB -0.03 -0.05 0.09 -0.04 4.32 4.30 2dk6A6 THR 55 HG23 -0.01 0.03 0.05 -0.04 1.22 1.25 2dk6A6 ASN 56 H -0.08 0.55 -0.21 -0.55 8.53 8.25 2dk6A6 ASN 56 HA -0.06 0.15 0.99 -0.75 4.76 5.08 2dk6A6 ASN 56 HB2 0.08 0.16 0.14 -0.04 2.88 3.22 2dk6A6 ASN 56 HB3 0.10 -0.28 0.17 -0.04 2.79 2.74 2dk6A6 ASN 56 HD21 0.05 -0.14 0.09 -0.04 7.03 6.98 2dk6A6 ASN 56 HD22 0.02 0.02 0.03 -0.04 7.74 7.76 2dk6A6 PRO 57 HA -1.27 0.14 0.46 -0.51 4.44 3.27 2dk6A6 PRO 57 HB2 -0.33 -0.06 0.03 -0.04 2.28 1.89 2dk6A6 PRO 57 HB3 -0.80 0.10 0.11 -0.04 2.02 1.39 2dk6A6 PRO 57 HG2 -0.14 -0.09 0.03 -0.04 2.03 1.78 2dk6A6 PRO 57 HG3 -0.21 0.04 0.07 -0.04 2.03 1.89 2dk6A6 PRO 57 HD2 -0.12 -0.02 0.23 -0.04 3.68 3.73 2dk6A6 PRO 57 HD3 -0.24 0.45 -0.28 -0.04 3.65 3.54 2dk6A6 CYS 58 H -0.01 -0.06 -0.41 -0.55 8.50 7.47 2dk6A6 CYS 58 HA 0.15 0.15 0.94 -0.75 4.58 5.06 2dk6A6 CYS 58 HB2 0.06 -0.04 0.09 -0.04 2.97 3.03 2dk6A6 CYS 58 HB3 0.03 0.07 -0.06 -0.04 2.97 2.98 2dk6A6 GLY 59 H 0.11 -0.09 -0.09 -0.55 8.43 7.82 2dk6A6 GLY 59 HA2 0.06 0.06 0.48 -0.51 4.01 4.10 2dk6A6 GLY 59 HA3 0.09 0.07 0.36 -0.51 4.01 4.02 2dk6A6 SER 60 H 0.01 0.15 0.22 -0.55 8.46 8.30 2dk6A6 SER 60 HA -0.29 0.33 1.04 -0.75 4.49 4.82 2dk6A6 SER 60 HB2 -0.06 -0.03 -0.11 -0.04 3.95 3.72 2dk6A6 SER 60 HB3 -0.12 0.06 -0.24 -0.04 3.93 3.58 2dk6A6 ILE 61 H -0.23 0.46 0.21 -0.55 8.25 8.14 2dk6A6 ILE 61 HA 0.01 0.17 0.93 -0.75 4.18 4.54 2dk6A6 ILE 61 HB -0.01 0.05 -0.00 -0.04 1.89 1.88 2dk6A6 ILE 61 HG12 0.18 -0.03 -0.26 -0.04 1.49 1.33 2dk6A6 ILE 61 HG13 0.06 0.05 -0.02 -0.04 1.21 1.25 2dk6A6 ILE 61 HG23 0.01 -0.02 0.13 -0.04 0.93 1.01 2dk6A6 ILE 61 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2dk6A6 SER 62 H 0.02 0.22 0.13 -0.55 8.46 8.28 2dk6A6 SER 62 HA -0.12 0.15 0.85 -0.75 4.49 4.62 2dk6A6 SER 62 HB2 -0.07 0.03 0.04 -0.04 3.95 3.91 2dk6A6 SER 62 HB3 -0.04 -0.02 0.05 -0.04 3.93 3.88 2dk6A6 PHE 63 H -0.45 0.48 0.40 -0.55 8.34 8.22 2dk6A6 PHE 63 HA 0.00 0.19 0.88 -0.75 4.62 4.94 2dk6A6 PHE 63 HB2 0.02 0.03 0.12 -0.04 3.15 3.27 2dk6A6 PHE 63 HB3 -0.00 0.01 -0.14 -0.04 3.06 2.88 2dk6A6 PHE 63 HD2 0.04 0.06 -0.21 -0.04 7.28 7.13 2dk6A6 PHE 63 HE2 0.09 0.01 -0.06 -0.04 7.38 7.38 2dk6A6 PHE 63 HZ 0.00 0.00 -0.09 -0.04 7.32 7.19 2dk6A6 THR 64 H 0.25 0.29 0.19 -0.55 8.28 8.45 2dk6A6 THR 64 HA 0.05 0.11 0.81 -0.75 4.39 4.60 2dk6A6 THR 64 HB 0.00 -0.05 -0.09 -0.04 4.32 4.14 2dk6A6 THR 64 HG23 -0.05 -0.02 -0.28 -0.04 1.22 0.83 2dk6A6 THR 65 H 0.13 0.39 0.05 -0.55 8.28 8.31 2dk6A6 THR 65 HA 0.08 -0.01 0.44 -0.75 4.39 4.15 2dk6A6 THR 65 HB 0.15 0.46 -0.05 -0.04 4.32 4.83 2dk6A6 THR 65 HG23 0.28 -0.06 -0.10 -0.04 1.22 1.30 2dk6A6 SER 66 H 0.03 0.17 0.09 -0.55 8.46 8.21 2dk6A6 SER 66 HA 0.00 0.02 0.33 -0.75 4.49 4.09 2dk6A6 SER 66 HB2 0.16 -0.05 -0.30 -0.04 3.95 3.72 2dk6A6 SER 66 HB3 0.30 0.16 0.44 -0.04 3.93 4.79 2dk6A6 LYS 67 H -0.11 0.06 0.01 -0.55 8.42 7.83 2dk6A6 LYS 67 HA -0.22 -0.00 0.23 -0.75 4.32 3.58 2dk6A6 LYS 67 HB2 -0.38 0.02 0.16 -0.04 1.87 1.63 2dk6A6 LYS 67 HB3 -0.26 -0.04 0.01 -0.04 1.79 1.46 2dk6A6 LYS 67 HG2 -0.73 0.10 -0.67 -0.04 1.46 0.12 2dk6A6 LYS 67 HG3 -1.59 0.03 0.03 -0.04 1.46 -0.10 2dk6A6 LYS 67 HD2 -0.22 -0.04 -0.05 -0.04 1.69 1.34 2dk6A6 LYS 67 HD3 -0.22 0.00 -0.08 -0.04 1.68 1.34 2dk6A6 LYS 67 HE2 -0.17 0.02 0.00 -0.04 2.99 2.80 2dk6A6 LYS 67 HE3 -0.28 -0.00 0.04 -0.04 2.99 2.70 2dk6A6 PHE 68 H -0.07 -0.02 -1.03 -0.55 8.34 6.66 2dk6A6 PHE 68 HA -0.19 0.03 0.71 -0.75 4.62 4.42 2dk6A6 PHE 68 HB2 -0.00 0.11 0.10 -0.04 3.15 3.32 2dk6A6 PHE 68 HB3 -0.38 -0.10 0.07 -0.04 3.06 2.60 2dk6A6 PHE 68 HD2 -0.02 -0.08 0.16 -0.04 7.28 7.31 2dk6A6 PHE 68 HE2 0.00 -0.06 0.03 -0.04 7.38 7.31 2dk6A6 PHE 68 HZ 0.00 -0.06 0.01 -0.04 7.32 7.23 2dk6A6 SER 69 H -0.16 0.13 0.11 -0.55 8.46 7.98 2dk6A6 SER 69 HA -0.22 0.14 0.71 -0.75 4.49 4.37 2dk6A6 SER 69 HB2 -0.18 -0.05 0.05 -0.04 3.95 3.74 2dk6A6 SER 69 HB3 -0.20 0.07 0.07 -0.04 3.93 3.84 2dk6A6 TYR 70 H -0.43 0.52 0.32 -0.55 8.29 8.15 2dk6A6 TYR 70 HA -0.22 -0.06 0.78 -0.75 4.56 4.31 2dk6A6 TYR 70 HB2 -0.79 -0.01 -0.00 -0.04 3.06 2.22 2dk6A6 TYR 70 HB3 -0.19 0.03 -0.03 -0.04 2.98 2.74 2dk6A6 TYR 70 HD2 0.07 -0.06 0.02 -0.04 7.15 7.14 2dk6A6 TYR 70 HE2 0.04 -0.01 0.03 -0.04 6.85 6.86 2dk6A6 LYS 71 H -0.05 0.59 0.30 -0.55 8.42 8.71 2dk6A6 LYS 71 HA -0.20 0.22 1.03 -0.75 4.32 4.61 2dk6A6 LYS 71 HB2 -0.12 -0.03 -0.09 -0.04 1.87 1.59 2dk6A6 LYS 71 HB3 -0.07 0.11 0.09 -0.04 1.79 1.88 2dk6A6 LYS 71 HG2 -0.06 -0.07 -0.38 -0.04 1.46 0.91 2dk6A6 LYS 71 HG3 -0.08 -0.02 -0.19 -0.04 1.46 1.13 2dk6A6 LYS 71 HD2 -0.06 0.01 -0.10 -0.04 1.69 1.50 2dk6A6 LYS 71 HD3 -0.04 0.00 -0.11 -0.04 1.68 1.50 2dk6A6 LYS 71 HE2 -0.04 -0.04 -0.15 -0.04 2.99 2.72 2dk6A6 LYS 71 HE3 -0.04 0.01 -0.10 -0.04 2.99 2.81 2dk6A6 ILE 72 H -0.06 0.37 0.15 -0.55 8.25 8.16 2dk6A6 ILE 72 HA -0.01 0.06 1.10 -0.75 4.18 4.58 2dk6A6 ILE 72 HB -0.13 -0.03 0.17 -0.04 1.89 1.86 2dk6A6 ILE 72 HG12 0.15 0.03 -0.11 -0.04 1.49 1.52 2dk6A6 ILE 72 HG13 0.22 -0.06 -0.28 -0.04 1.21 1.05 2dk6A6 ILE 72 HG23 -0.11 0.05 -0.24 -0.04 0.93 0.59 2dk6A6 ILE 72 HD13 0.20 0.00 -0.09 -0.04 0.88 0.95 2dk6A6 ASP 73 H -0.02 0.34 0.30 -0.55 8.40 8.47 2dk6A6 ASP 73 HA -0.14 0.08 0.72 -0.75 4.63 4.54 2dk6A6 ASP 73 HB2 0.04 0.11 0.08 -0.04 2.71 2.90 2dk6A6 ASP 73 HB3 0.04 -0.09 -0.01 -0.04 2.70 2.59 2dk6A6 PHE 74 H 0.03 0.40 0.08 -0.55 8.34 8.30 2dk6A6 PHE 74 HA 0.33 0.09 0.64 -0.75 4.62 4.92 2dk6A6 PHE 74 HB2 0.16 0.06 -0.21 -0.04 3.15 3.13 2dk6A6 PHE 74 HB3 0.50 0.15 -0.09 -0.04 3.06 3.58 2dk6A6 PHE 74 HD2 0.26 0.13 -0.11 -0.04 7.28 7.52 2dk6A6 PHE 74 HE2 -0.43 -0.09 -0.34 -0.04 7.38 6.49 2dk6A6 PHE 74 HZ -0.28 -0.05 -0.11 -0.04 7.32 6.84 2dk6A6 ALA 75 H 0.24 0.24 0.09 -0.55 8.40 8.42 2dk6A6 ALA 75 HA 0.18 0.17 0.50 -0.75 4.34 4.44 2dk6A6 ALA 75 HB3 0.10 0.08 0.19 -0.04 1.41 1.74 2dk6A6 GLU 76 H 0.12 0.04 -0.21 -0.55 8.60 8.01 2dk6A6 GLU 76 HA 0.10 0.11 0.38 -0.75 4.29 4.13 2dk6A6 GLU 76 HB2 0.08 -0.05 -0.06 -0.04 2.09 2.02 2dk6A6 GLU 76 HB3 0.08 0.03 -0.02 -0.04 1.99 2.03 2dk6A6 GLU 76 HG2 0.06 0.05 -0.02 -0.04 2.34 2.39 2dk6A6 GLU 76 HG3 0.06 -0.04 -0.02 -0.04 2.34 2.29 2dk6A6 MET 77 H 0.23 0.15 -1.20 -0.55 8.47 7.10 2dk6A6 MET 77 HA 0.33 0.07 0.31 -0.75 4.52 4.48 2dk6A6 MET 77 HB2 0.16 0.04 -0.33 -0.04 2.15 1.98 2dk6A6 MET 77 HB3 0.19 -0.08 0.31 -0.04 2.03 2.40 2dk6A6 MET 77 HG2 0.26 0.33 0.10 -0.04 2.63 3.28 2dk6A6 MET 77 HG3 0.15 -0.07 0.03 -0.04 2.56 2.63 2dk6A6 MET 77 HE3 0.26 0.03 0.00 -0.04 2.10 2.35 2dk6A6 LYS 78 H 0.18 0.36 -0.13 -0.55 8.42 8.28 2dk6A6 LYS 78 HA 0.18 0.04 0.65 -0.75 4.32 4.43 2dk6A6 LYS 78 HB2 0.07 -0.02 -0.06 -0.04 1.87 1.81 2dk6A6 LYS 78 HB3 0.10 0.18 -0.28 -0.04 1.79 1.75 2dk6A6 LYS 78 HG2 0.09 -0.13 -0.28 -0.04 1.46 1.09 2dk6A6 LYS 78 HG3 0.06 -0.04 -0.40 -0.04 1.46 1.04 2dk6A6 LYS 78 HD2 0.07 0.16 -0.13 -0.04 1.69 1.74 2dk6A6 LYS 78 HD3 0.05 -0.07 -0.12 -0.04 1.68 1.50 2dk6A6 LYS 78 HE2 0.03 -0.02 -0.12 -0.04 2.99 2.84 2dk6A6 LYS 78 HE3 0.04 -0.02 -0.14 -0.04 2.99 2.82 2dk6A6 GLN 79 H 0.09 0.83 0.30 -0.55 8.47 9.14 2dk6A6 GLN 79 HA 0.07 -0.02 1.01 -0.75 4.36 4.67 2dk6A6 GLN 79 HB2 0.13 -0.02 -0.01 -0.04 2.15 2.21 2dk6A6 GLN 79 HB3 0.04 0.08 0.15 -0.04 2.02 2.25 2dk6A6 GLN 79 HG2 0.01 -0.03 -0.53 -0.04 2.40 1.81 2dk6A6 GLN 79 HG3 0.04 -0.00 -0.18 -0.04 2.39 2.20 2dk6A6 GLN 79 HE21 -0.11 -0.05 -0.16 -0.04 6.97 6.62 2dk6A6 GLN 79 HE22 -0.37 0.01 -0.09 -0.04 7.69 7.20 2dk6A6 MET 80 H 0.01 0.38 0.44 -0.55 8.47 8.75 2dk6A6 MET 80 HA 0.01 0.15 0.84 -0.75 4.52 4.77 2dk6A6 MET 80 HB2 0.00 -0.04 0.01 -0.04 2.15 2.08 2dk6A6 MET 80 HB3 -0.02 -0.05 0.13 -0.04 2.03 2.04 2dk6A6 MET 80 HG2 -0.02 -0.07 -0.08 -0.04 2.63 2.42 2dk6A6 MET 80 HG3 -0.02 0.12 -0.27 -0.04 2.56 2.35 2dk6A6 MET 80 HE3 0.00 -0.02 -0.05 -0.04 2.10 1.99 2dk6A6 ASN 81 H 0.01 0.51 0.23 -0.55 8.53 8.74 2dk6A6 ASN 81 HA 0.12 0.04 0.75 -0.75 4.76 4.92 2dk6A6 ASN 81 HB2 0.02 0.41 0.16 -0.04 2.88 3.44 2dk6A6 ASN 81 HB3 0.04 -0.40 0.09 -0.04 2.79 2.48 2dk6A6 ASN 81 HD21 0.13 -0.18 0.06 -0.04 7.03 6.99 2dk6A6 ASN 81 HD22 0.10 0.10 -0.02 -0.04 7.74 7.87 2dk6A6 LEU 82 H -0.09 0.17 0.24 -0.55 8.37 8.14 2dk6A6 LEU 82 HA -0.06 0.29 0.88 -0.75 4.35 4.72 2dk6A6 LEU 82 HB2 -0.18 -0.02 -0.10 -0.04 1.64 1.30 2dk6A6 LEU 82 HB3 -0.09 0.05 -0.03 -0.04 1.64 1.52 2dk6A6 LEU 82 HG -0.12 -0.01 -0.18 -0.04 1.64 1.29 2dk6A6 LEU 82 HD13 -0.06 0.04 -0.13 -0.04 0.93 0.74 2dk6A6 LEU 82 HD23 -0.09 0.01 -0.34 -0.04 0.89 0.43 2dk6A6 THR 83 H -0.24 0.15 0.23 -0.55 8.28 7.88 2dk6A6 THR 83 HA -0.03 0.11 0.48 -0.75 4.39 4.20 2dk6A6 THR 83 HB -0.16 -0.05 0.24 -0.04 4.32 4.31 2dk6A6 THR 83 HG23 -0.22 -0.01 0.13 -0.04 1.22 1.08 2dk6A6 THR 84 H -0.06 -0.11 -0.04 -0.55 8.28 7.51 2dk6A6 THR 84 HA -0.05 0.29 0.85 -0.75 4.39 4.73 2dk6A6 THR 84 HB -0.04 0.07 0.04 -0.04 4.32 4.34 2dk6A6 THR 84 HG23 -0.12 0.02 -0.11 -0.04 1.22 0.96 2dk6A6 GLY 85 H -0.03 -0.23 -0.31 -0.55 8.43 7.31 2dk6A6 GLY 85 HA2 -0.02 0.36 0.18 -0.51 4.01 4.02 2dk6A6 GLY 85 HA3 -0.02 0.16 0.51 -0.51 4.01 4.16 2dk6A6 LYS 86 H -0.00 -0.19 -0.11 -0.55 8.42 7.56 2dk6A6 LYS 86 HA -0.01 0.18 0.48 -0.75 4.32 4.21 2dk6A6 LYS 86 HB2 -0.00 -0.09 0.02 -0.04 1.87 1.76 2dk6A6 LYS 86 HB3 -0.02 0.04 0.09 -0.04 1.79 1.86 2dk6A6 LYS 86 HG2 -0.02 -0.01 -0.16 -0.04 1.46 1.23 2dk6A6 LYS 86 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 2dk6A6 LYS 86 HD2 -0.02 0.01 0.04 -0.04 1.69 1.67 2dk6A6 LYS 86 HD3 -0.02 0.07 -0.01 -0.04 1.68 1.68 2dk6A6 LYS 86 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.93 2dk6A6 LYS 86 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2dk6A6 GLN 87 H -0.02 0.19 0.18 -0.55 8.47 8.28 2dk6A6 GLN 87 HA -0.00 0.28 0.95 -0.75 4.36 4.83 2dk6A6 GLN 87 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 2dk6A6 GLN 87 HB3 -0.00 0.07 -0.12 -0.04 2.02 1.92 2dk6A6 GLN 87 HG2 -0.02 -0.07 0.13 -0.04 2.40 2.40 2dk6A6 GLN 87 HG3 -0.02 -0.00 -0.14 -0.04 2.39 2.19 2dk6A6 GLN 87 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2dk6A6 GLN 87 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 2dk6A6 ARG 88 H -0.00 0.38 0.21 -0.55 8.46 8.50 2dk6A6 ARG 88 HA -0.10 0.06 0.64 -0.75 4.34 4.18 2dk6A6 ARG 88 HB2 -0.01 -0.06 0.01 -0.04 1.90 1.80 2dk6A6 ARG 88 HB3 -0.10 0.25 -0.02 -0.04 1.80 1.89 2dk6A6 ARG 88 HG2 -0.07 0.07 -0.09 -0.04 1.67 1.54 2dk6A6 ARG 88 HG3 -0.03 -0.18 -0.75 -0.04 1.67 0.67 2dk6A6 ARG 88 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 2dk6A6 ARG 88 HD3 0.04 0.24 0.08 -0.04 3.22 3.53 2dk6A6 LEU 89 H -0.21 0.10 0.14 -0.55 8.37 7.85 2dk6A6 LEU 89 HA 0.09 0.18 0.67 -0.75 4.35 4.53 2dk6A6 LEU 89 HB2 -0.23 -0.09 0.16 -0.04 1.64 1.45 2dk6A6 LEU 89 HB3 0.31 0.12 0.14 -0.04 1.64 2.17 2dk6A6 LEU 89 HG 0.14 0.19 0.15 -0.04 1.64 2.08 2dk6A6 LEU 89 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2dk6A6 LEU 89 HD23 0.13 -0.01 0.04 -0.04 0.89 1.02 2dk6A6 ILE 90 H 0.32 0.53 0.33 -0.55 8.25 8.88 2dk6A6 ILE 90 HA 0.62 0.11 1.01 -0.75 4.18 5.16 2dk6A6 ILE 90 HB 0.80 0.00 0.08 -0.04 1.89 2.73 2dk6A6 ILE 90 HG12 0.34 0.09 -0.78 -0.04 1.49 1.10 2dk6A6 ILE 90 HG13 0.43 0.04 -0.28 -0.04 1.21 1.35 2dk6A6 ILE 90 HG23 0.46 -0.03 -0.20 -0.04 0.93 1.13 2dk6A6 ILE 90 HD13 0.58 0.03 -0.21 -0.04 0.88 1.24 2dk6A6 LYS 91 H 0.49 0.65 0.35 -0.55 8.42 9.36 2dk6A6 LYS 91 HA -0.12 0.13 0.61 -0.75 4.32 4.18 2dk6A6 LYS 91 HB2 -0.27 0.04 -0.00 -0.04 1.87 1.60 2dk6A6 LYS 91 HB3 -0.20 0.11 -0.21 -0.04 1.79 1.44 2dk6A6 LYS 91 HG2 0.00 -0.07 -0.25 -0.04 1.46 1.10 2dk6A6 LYS 91 HG3 -0.07 -0.05 -0.24 -0.04 1.46 1.06 2dk6A6 LYS 91 HD2 -0.60 0.07 -0.15 -0.04 1.69 0.96 2dk6A6 LYS 91 HD3 -1.46 -0.02 -0.17 -0.04 1.68 -0.00 2dk6A6 LYS 91 HE2 -0.62 -0.09 -0.20 -0.04 2.99 2.04 2dk6A6 LYS 91 HE3 -0.81 0.02 -0.23 -0.04 2.99 1.93 2dk6A6 ARG 92 H -0.46 0.22 0.14 -0.55 8.46 7.80 2dk6A6 ARG 92 HA -0.85 0.15 1.13 -0.75 4.34 4.02 2dk6A6 ARG 92 HB2 -2.03 -0.03 0.00 -0.04 1.90 -0.20 2dk6A6 ARG 92 HB3 -0.68 0.00 0.17 -0.04 1.80 1.25 2dk6A6 ARG 92 HG2 -0.24 -0.02 -0.20 -0.04 1.67 1.17 2dk6A6 ARG 92 HG3 -0.75 0.14 -0.07 -0.04 1.67 0.95 2dk6A6 ARG 92 HD2 0.16 -0.03 -0.08 -0.04 3.22 3.23 2dk6A6 ARG 92 HD3 -0.44 -0.02 -0.05 -0.04 3.22 2.66 2dk6A6 ALA 93 H 0.05 0.51 0.21 -0.55 8.40 8.63 2dk6A6 ALA 93 HA 0.12 0.15 0.73 -0.75 4.34 4.59 2dk6A6 ALA 93 HB3 -0.22 0.02 -0.13 -0.04 1.41 1.05 2dk6A6 PRO 94 HA 0.02 -0.12 0.70 -0.51 4.44 4.53 2dk6A6 PRO 94 HB2 -0.22 -0.09 0.04 -0.04 2.28 1.97 2dk6A6 PRO 94 HB3 -0.72 0.07 0.12 -0.04 2.02 1.45 2dk6A6 PRO 94 HG2 -0.20 0.29 0.06 -0.04 2.03 2.15 2dk6A6 PRO 94 HG3 -0.48 -0.01 0.04 -0.04 2.03 1.54 2dk6A6 PRO 94 HD2 -0.11 0.13 0.21 -0.04 3.68 3.87 2dk6A6 PRO 94 HD3 -0.17 0.11 0.16 -0.04 3.65 3.71 2dk6A6 PHE 95 H 0.43 0.12 0.06 -0.55 8.34 8.39 2dk6A6 PHE 95 HA 0.19 0.04 0.28 -0.75 4.62 4.37 2dk6A6 PHE 95 HB2 0.00 -0.06 0.10 -0.04 3.15 3.15 2dk6A6 PHE 95 HB3 0.04 0.02 -0.04 -0.04 3.06 3.03 2dk6A6 PHE 95 HD2 0.05 0.00 -0.08 -0.04 7.28 7.22 2dk6A6 PHE 95 HE2 0.06 0.03 -0.07 -0.04 7.38 7.36 2dk6A6 PHE 95 HZ 0.04 -0.05 -0.00 -0.04 7.32 7.27 2dk6A6 SER 96 H 0.09 -0.02 -0.30 -0.55 8.46 7.69 2dk6A6 SER 96 HA 0.04 -0.02 0.44 -0.75 4.49 4.20 2dk6A6 SER 96 HB2 -0.01 -0.11 0.00 -0.04 3.95 3.79 2dk6A6 SER 96 HB3 -0.06 0.15 -0.04 -0.04 3.93 3.94 2dk6A6 SER 97 H -0.01 0.08 0.20 -0.55 8.46 8.18 2dk6A6 SER 97 HA -0.10 0.11 0.39 -0.75 4.49 4.14 2dk6A6 SER 97 HB2 -0.04 -0.02 0.20 -0.04 3.95 4.05 2dk6A6 SER 97 HB3 -0.07 -0.01 0.01 -0.04 3.93 3.82 2dk6A6 GLY 98 H -0.05 0.09 -0.11 -0.55 8.43 7.82 2dk6A6 GLY 98 HA2 -0.07 0.24 0.82 -0.51 4.01 4.49 2dk6A6 GLY 98 HA3 -0.05 -0.02 0.33 -0.51 4.01 3.75 2dk6A6 PRO 99 HA -0.06 0.11 0.41 -0.51 4.44 4.39 2dk6A6 PRO 99 HB2 -0.03 0.01 0.01 -0.04 2.28 2.23 2dk6A6 PRO 99 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 2dk6A6 PRO 99 HG2 -0.03 0.01 -0.01 -0.04 2.03 1.96 2dk6A6 PRO 99 HG3 -0.03 0.06 0.05 -0.04 2.03 2.06 2dk6A6 PRO 99 HD2 -0.04 0.10 0.18 -0.04 3.68 3.88 2dk6A6 PRO 99 HD3 -0.05 0.15 0.17 -0.04 3.65 3.88 2dk6A6 SER 100 H -0.04 0.13 -0.41 -0.55 8.46 7.60 2dk6A6 SER 100 HA -0.03 0.18 0.65 -0.75 4.49 4.54 2dk6A6 SER 100 HB2 -0.02 0.08 -0.26 -0.04 3.95 3.70 2dk6A6 SER 100 HB3 -0.02 0.01 -0.17 -0.04 3.93 3.71 2dk6A6 SER 101 H -0.02 0.09 0.10 -0.55 8.46 8.08 2dk6A6 SER 101 HA -0.01 0.18 0.78 -0.75 4.49 4.68 2dk6A6 SER 101 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 2dk6A6 SER 101 HB3 -0.01 -0.07 0.12 -0.04 3.93 3.94 2dk6A6 GLY 102 H -0.01 0.01 0.02 -0.55 8.43 7.90 2dk6A6 GLY 102 HA2 -0.01 0.24 0.29 -0.51 4.01 4.02 2dk6A6 GLY 102 HA3 -0.01 0.03 0.16 -0.51 4.01 3.68