============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 9 1.040 -2.329 3.954 -7.050 -99.200 -91.000 TRP6 9 1.020 -0.242 2.991 -6.571 -99.200 -91.000 TYR 18 0.840 3.172 -3.860 8.786 -99.200 -91.000 HIS 19 0.900 -4.036 0.458 8.504 -99.200 -91.000 TYR 20 0.840 -2.628 -4.319 1.090 -99.200 -91.000 TYR 21 0.840 -2.003 3.451 1.044 -99.200 -91.000 TYR 22 0.840 -4.228 -4.287 -6.676 -99.200 -91.000 TRP 31 1.040 5.817 -1.504 1.864 -99.200 -91.000 TRP6 31 1.020 4.429 -3.396 1.947 -99.200 -91.000 PHE 37 1.000 -5.847 5.997 -0.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A8 GLY 1 HA2 0.00 -0.09 0.21 -0.51 4.01 3.62 2dk1A8 GLY 1 HA3 -0.00 -0.06 0.11 -0.51 4.01 3.55 2dk1A8 SER 2 H 0.00 0.01 0.09 -0.55 8.46 8.02 2dk1A8 SER 2 HA -0.00 0.24 0.66 -0.75 4.49 4.64 2dk1A8 SER 2 HB2 0.01 -0.11 0.08 -0.04 3.95 3.88 2dk1A8 SER 2 HB3 0.01 0.07 -0.15 -0.04 3.93 3.82 2dk1A8 SER 3 H 0.00 0.02 0.00 -0.55 8.46 7.94 2dk1A8 SER 3 HA 0.00 -0.02 0.35 -0.75 4.49 4.07 2dk1A8 SER 3 HB2 0.00 0.23 0.23 -0.04 3.95 4.37 2dk1A8 SER 3 HB3 0.00 -0.06 0.01 -0.04 3.93 3.83 2dk1A8 GLY 4 H 0.00 1.01 0.12 -0.55 8.43 9.02 2dk1A8 GLY 4 HA2 0.01 0.08 0.62 -0.51 4.01 4.21 2dk1A8 GLY 4 HA3 0.01 -0.01 0.26 -0.51 4.01 3.75 2dk1A8 SER 5 H 0.01 0.07 0.09 -0.55 8.46 8.09 2dk1A8 SER 5 HA 0.02 -0.03 0.39 -0.75 4.49 4.12 2dk1A8 SER 5 HB2 0.01 0.01 -0.37 -0.04 3.95 3.56 2dk1A8 SER 5 HB3 0.02 0.04 0.22 -0.04 3.93 4.16 2dk1A8 SER 6 H 0.03 -0.00 0.04 -0.55 8.46 7.98 2dk1A8 SER 6 HA 0.04 0.12 0.33 -0.75 4.49 4.23 2dk1A8 SER 6 HB2 0.04 0.06 0.02 -0.04 3.95 4.03 2dk1A8 SER 6 HB3 0.03 -0.02 0.03 -0.04 3.93 3.93 2dk1A8 GLY 7 H 0.09 0.25 0.22 -0.55 8.43 8.45 2dk1A8 GLY 7 HA2 0.21 0.08 0.81 -0.51 4.01 4.61 2dk1A8 GLY 7 HA3 0.26 0.09 0.32 -0.51 4.01 4.17 2dk1A8 ARG 8 H 0.23 0.13 0.11 -0.55 8.46 8.37 2dk1A8 ARG 8 HA 0.17 0.29 1.06 -0.75 4.34 5.10 2dk1A8 ARG 8 HB2 -0.09 -0.26 0.23 -0.04 1.90 1.73 2dk1A8 ARG 8 HB3 0.02 0.10 0.08 -0.04 1.80 1.96 2dk1A8 ARG 8 HG2 0.02 -0.07 -0.09 -0.04 1.67 1.50 2dk1A8 ARG 8 HG3 -0.01 0.02 -0.05 -0.04 1.67 1.59 2dk1A8 ARG 8 HD2 0.06 0.15 -0.18 -0.04 3.22 3.21 2dk1A8 ARG 8 HD3 0.07 -0.05 -0.63 -0.04 3.22 2.57 2dk1A8 TRP 9 H 0.39 0.36 0.21 -0.55 7.97 8.38 2dk1A8 TRP 9 HA 0.12 0.31 1.05 -0.75 4.62 5.35 2dk1A8 TRP 9 HB2 0.40 0.01 -0.03 -0.04 3.23 3.56 2dk1A8 TRP 9 HB3 0.27 0.02 0.04 -0.04 3.23 3.52 2dk1A8 TRP 9 HD1 0.06 -0.05 -0.44 -0.04 7.22 6.75 2dk1A8 TRP 9 HE1 -0.00 -0.02 -0.05 -0.04 10.20 10.09 2dk1A8 TRP 9 HE3 0.10 0.06 -0.37 -0.04 7.59 7.33 2dk1A8 TRP 9 HZ2 -0.04 -0.00 -0.07 -0.04 7.44 7.29 2dk1A8 TRP 9 HZ3 -0.04 0.03 -0.34 -0.04 7.13 6.73 2dk1A8 TRP 9 HH2 -0.07 0.00 -0.16 -0.04 7.19 6.93 2dk1A8 VAL 10 H 0.53 0.39 0.26 -0.55 8.24 8.88 2dk1A8 VAL 10 HA 0.38 0.15 0.83 -0.75 4.13 4.74 2dk1A8 VAL 10 HB 0.18 0.05 -0.05 -0.04 2.12 2.26 2dk1A8 VAL 10 HG13 0.14 0.03 -0.04 -0.04 0.97 1.06 2dk1A8 VAL 10 HG23 0.36 -0.03 -0.08 -0.04 0.95 1.16 2dk1A8 GLU 11 H 0.53 0.17 0.13 -0.55 8.60 8.89 2dk1A8 GLU 11 HA -0.12 0.27 0.89 -0.75 4.29 4.58 2dk1A8 GLU 11 HB2 0.22 -0.04 0.01 -0.04 2.09 2.23 2dk1A8 GLU 11 HB3 0.39 -0.05 0.14 -0.04 1.99 2.42 2dk1A8 GLU 11 HG2 -0.28 0.17 -0.22 -0.04 2.34 1.97 2dk1A8 GLU 11 HG3 -1.03 0.03 -0.17 -0.04 2.34 1.13 2dk1A8 GLY 12 H -0.61 0.65 0.35 -0.55 8.43 8.28 2dk1A8 GLY 12 HA2 -0.23 0.17 0.85 -0.51 4.01 4.29 2dk1A8 GLY 12 HA3 -0.44 -0.04 0.37 -0.51 4.01 3.39 2dk1A8 ILE 13 H -0.29 0.25 0.21 -0.55 8.25 7.88 2dk1A8 ILE 13 HA -0.20 0.32 0.69 -0.75 4.18 4.24 2dk1A8 ILE 13 HB -0.13 -0.04 -0.06 -0.04 1.89 1.61 2dk1A8 ILE 13 HG12 -0.37 -0.07 -0.83 -0.04 1.49 0.18 2dk1A8 ILE 13 HG13 -0.36 -0.02 -0.17 -0.04 1.21 0.62 2dk1A8 ILE 13 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 2dk1A8 ILE 13 HD13 -0.97 0.02 -0.23 -0.04 0.88 -0.34 2dk1A8 THR 14 H 0.21 0.22 0.18 -0.55 8.28 8.35 2dk1A8 THR 14 HA 0.22 0.20 0.84 -0.75 4.39 4.90 2dk1A8 THR 14 HB 0.41 0.04 -0.09 -0.04 4.32 4.65 2dk1A8 THR 14 HG23 0.29 0.09 0.01 -0.04 1.22 1.57 2dk1A8 SER 15 H 0.09 0.12 0.14 -0.55 8.46 8.27 2dk1A8 SER 15 HA 0.06 0.06 0.32 -0.75 4.49 4.18 2dk1A8 SER 15 HB2 0.03 0.04 0.15 -0.04 3.95 4.13 2dk1A8 SER 15 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 2dk1A8 GLU 16 H 0.06 0.12 0.13 -0.55 8.60 8.36 2dk1A8 GLU 16 HA 0.06 0.01 0.43 -0.75 4.29 4.04 2dk1A8 GLU 16 HB2 0.21 0.06 -0.38 -0.04 2.09 1.94 2dk1A8 GLU 16 HB3 0.14 0.04 0.04 -0.04 1.99 2.17 2dk1A8 GLU 16 HG2 0.10 0.02 -0.03 -0.04 2.34 2.39 2dk1A8 GLU 16 HG3 0.06 0.02 0.05 -0.04 2.34 2.43 2dk1A8 GLY 17 H 0.20 0.53 0.16 -0.55 8.43 8.77 2dk1A8 GLY 17 HA2 0.03 0.04 0.21 -0.51 4.01 3.79 2dk1A8 GLY 17 HA3 0.03 0.11 0.71 -0.51 4.01 4.34 2dk1A8 TYR 18 H 0.31 0.24 0.13 -0.55 8.29 8.42 2dk1A8 TYR 18 HA 0.12 0.13 0.69 -0.75 4.56 4.74 2dk1A8 TYR 18 HB2 0.07 -0.02 0.16 -0.04 3.06 3.23 2dk1A8 TYR 18 HB3 0.10 0.04 -0.07 -0.04 2.98 3.00 2dk1A8 TYR 18 HD2 -0.09 0.06 -0.00 -0.04 7.15 7.08 2dk1A8 TYR 18 HE2 -0.14 -0.01 -0.03 -0.04 6.85 6.63 2dk1A8 HIS 19 H 0.33 0.16 0.20 -0.55 8.41 8.55 2dk1A8 HIS 19 HA -0.13 0.32 0.70 -0.75 4.63 4.76 2dk1A8 HIS 19 HB2 -0.05 -0.05 0.21 -0.04 3.26 3.33 2dk1A8 HIS 19 HB3 -0.19 0.04 0.06 -0.04 3.20 3.07 2dk1A8 HIS 19 HD2 -0.05 -0.01 -0.01 -0.04 6.97 6.85 2dk1A8 HIS 19 HE1 -0.05 0.00 0.04 -0.04 7.75 7.70 2dk1A8 TYR 20 H -0.31 0.22 0.15 -0.55 8.29 7.80 2dk1A8 TYR 20 HA 0.18 0.33 1.01 -0.75 4.56 5.33 2dk1A8 TYR 20 HB2 0.33 0.01 0.00 -0.04 3.06 3.36 2dk1A8 TYR 20 HB3 0.46 -0.03 -0.16 -0.04 2.98 3.21 2dk1A8 TYR 20 HD2 0.17 0.07 -0.47 -0.04 7.15 6.88 2dk1A8 TYR 20 HE2 0.09 0.10 -0.33 -0.04 6.85 6.67 2dk1A8 TYR 21 H 0.51 0.73 0.35 -0.55 8.29 9.33 2dk1A8 TYR 21 HA 0.30 0.25 1.03 -0.75 4.56 5.39 2dk1A8 TYR 21 HB2 0.25 0.07 0.08 -0.04 3.06 3.42 2dk1A8 TYR 21 HB3 0.35 -0.10 -0.06 -0.04 2.98 3.12 2dk1A8 TYR 21 HD2 -0.10 0.05 -0.21 -0.04 7.15 6.86 2dk1A8 TYR 21 HE2 -0.41 0.04 -0.11 -0.04 6.85 6.33 2dk1A8 TYR 22 H 0.54 0.51 0.33 -0.55 8.29 9.13 2dk1A8 TYR 22 HA 0.11 0.21 1.07 -0.75 4.56 5.19 2dk1A8 TYR 22 HB2 0.21 -0.01 0.04 -0.04 3.06 3.26 2dk1A8 TYR 22 HB3 0.23 0.05 0.14 -0.04 2.98 3.35 2dk1A8 TYR 22 HD2 -0.00 -0.05 -0.18 -0.04 7.15 6.88 2dk1A8 TYR 22 HE2 -0.05 -0.05 -0.16 -0.04 6.85 6.55 2dk1A8 ASP 23 H -1.31 0.72 0.35 -0.55 8.40 7.62 2dk1A8 ASP 23 HA -0.94 0.36 1.23 -0.75 4.63 4.52 2dk1A8 ASP 23 HB2 -1.01 0.06 0.16 -0.04 2.71 1.88 2dk1A8 ASP 23 HB3 -0.83 -0.32 0.11 -0.04 2.70 1.61 2dk1A8 LEU 24 H -0.38 0.35 0.17 -0.55 8.37 7.97 2dk1A8 LEU 24 HA 0.01 0.20 0.63 -0.75 4.35 4.44 2dk1A8 LEU 24 HB2 0.04 0.06 -0.06 -0.04 1.64 1.64 2dk1A8 LEU 24 HB3 0.25 0.03 -0.03 -0.04 1.64 1.85 2dk1A8 LEU 24 HG -0.08 -0.04 0.05 -0.04 1.64 1.53 2dk1A8 LEU 24 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 2dk1A8 LEU 24 HD23 0.14 -0.00 -0.30 -0.04 0.89 0.68 2dk1A8 ILE 25 H -0.30 0.07 0.08 -0.55 8.25 7.55 2dk1A8 ILE 25 HA -0.10 0.08 0.34 -0.75 4.18 3.76 2dk1A8 ILE 25 HB -0.27 -0.16 0.14 -0.04 1.89 1.56 2dk1A8 ILE 25 HG12 -0.07 0.07 0.06 -0.04 1.49 1.51 2dk1A8 ILE 25 HG13 -0.11 0.01 0.12 -0.04 1.21 1.20 2dk1A8 ILE 25 HG23 -0.08 0.02 -0.07 -0.04 0.93 0.76 2dk1A8 ILE 25 HD13 -0.33 -0.04 0.22 -0.04 0.88 0.69 2dk1A8 SER 26 H -0.25 -0.21 -0.15 -0.55 8.46 7.30 2dk1A8 SER 26 HA -0.08 0.30 0.99 -0.75 4.49 4.95 2dk1A8 SER 26 HB2 -0.12 -0.10 -0.02 -0.04 3.95 3.66 2dk1A8 SER 26 HB3 -0.10 0.03 -0.14 -0.04 3.93 3.68 2dk1A8 GLY 27 H -0.32 -0.31 -0.01 -0.55 8.43 7.23 2dk1A8 GLY 27 HA2 -0.30 0.33 0.41 -0.51 4.01 3.94 2dk1A8 GLY 27 HA3 -0.06 0.18 0.92 -0.51 4.01 4.54 2dk1A8 ALA 28 H -0.57 -0.08 0.25 -0.55 8.40 7.45 2dk1A8 ALA 28 HA -0.19 0.25 0.86 -0.75 4.34 4.50 2dk1A8 ALA 28 HB3 -0.32 0.01 0.07 -0.04 1.41 1.13 2dk1A8 SER 29 H -0.13 0.27 0.24 -0.55 8.46 8.30 2dk1A8 SER 29 HA -0.01 0.25 0.95 -0.75 4.49 4.93 2dk1A8 SER 29 HB2 -0.21 0.03 0.05 -0.04 3.95 3.78 2dk1A8 SER 29 HB3 -0.08 0.04 -0.17 -0.04 3.93 3.68 2dk1A8 GLN 30 H 0.09 0.71 0.34 -0.55 8.47 9.06 2dk1A8 GLN 30 HA -0.40 0.04 0.58 -0.75 4.36 3.83 2dk1A8 GLN 30 HB2 0.07 0.07 -0.01 -0.04 2.15 2.24 2dk1A8 GLN 30 HB3 0.30 0.03 -0.20 -0.04 2.02 2.11 2dk1A8 GLN 30 HG2 0.03 0.41 -0.44 -0.04 2.40 2.36 2dk1A8 GLN 30 HG3 -0.00 -0.30 0.09 -0.04 2.39 2.14 2dk1A8 GLN 30 HE21 -0.07 0.00 -0.08 -0.04 6.97 6.79 2dk1A8 GLN 30 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 2dk1A8 TRP 31 H -0.17 0.07 0.17 -0.55 7.97 7.49 2dk1A8 TRP 31 HA 0.25 0.10 0.66 -0.75 4.62 4.88 2dk1A8 TRP 31 HB2 0.11 -0.05 0.14 -0.04 3.23 3.39 2dk1A8 TRP 31 HB3 0.16 0.06 0.06 -0.04 3.23 3.47 2dk1A8 TRP 31 HD1 0.06 0.01 0.05 -0.04 7.22 7.29 2dk1A8 TRP 31 HE1 0.02 0.02 -0.00 -0.04 10.20 10.19 2dk1A8 TRP 31 HE3 0.20 0.08 -0.08 -0.04 7.59 7.75 2dk1A8 TRP 31 HZ2 -0.04 0.01 -0.04 -0.04 7.44 7.34 2dk1A8 TRP 31 HZ3 0.02 -0.00 -0.10 -0.04 7.13 7.00 2dk1A8 TRP 31 HH2 -0.09 -0.01 -0.05 -0.04 7.19 7.00 2dk1A8 GLU 32 H 0.22 -0.07 0.05 -0.55 8.60 8.26 2dk1A8 GLU 32 HA 0.13 0.11 0.36 -0.75 4.29 4.13 2dk1A8 GLU 32 HB2 0.05 -0.08 0.10 -0.04 2.09 2.12 2dk1A8 GLU 32 HB3 -0.11 0.11 -0.08 -0.04 1.99 1.88 2dk1A8 GLU 32 HG2 -0.00 0.02 0.10 -0.04 2.34 2.42 2dk1A8 GLU 32 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 2dk1A8 LYS 33 H -0.30 0.09 0.09 -0.55 8.42 7.75 2dk1A8 LYS 33 HA -1.78 0.21 0.64 -0.75 4.32 2.64 2dk1A8 LYS 33 HB2 -0.75 0.01 -0.02 -0.04 1.87 1.07 2dk1A8 LYS 33 HB3 -0.42 -0.04 0.00 -0.04 1.79 1.30 2dk1A8 LYS 33 HG2 -0.63 0.19 -0.26 -0.04 1.46 0.72 2dk1A8 LYS 33 HG3 -1.66 -0.04 -0.06 -0.04 1.46 -0.34 2dk1A8 LYS 33 HD2 -0.17 -0.01 -0.12 -0.04 1.69 1.35 2dk1A8 LYS 33 HD3 0.08 -0.00 -0.13 -0.04 1.68 1.58 2dk1A8 LYS 33 HE2 -0.30 -0.01 -0.07 -0.04 2.99 2.56 2dk1A8 LYS 33 HE3 -0.13 -0.03 -0.05 -0.04 2.99 2.74 2dk1A8 PRO 34 HA -0.80 0.04 0.42 -0.51 4.44 3.60 2dk1A8 PRO 34 HB2 -1.50 0.01 -0.25 -0.04 2.28 0.50 2dk1A8 PRO 34 HB3 -3.25 0.02 -0.09 -0.04 2.02 -1.34 2dk1A8 PRO 34 HG2 -0.21 0.04 -0.15 -0.04 2.03 1.67 2dk1A8 PRO 34 HG3 -0.52 0.04 -0.11 -0.04 2.03 1.40 2dk1A8 PRO 34 HD2 -1.04 0.07 0.04 -0.04 3.68 2.71 2dk1A8 PRO 34 HD3 -1.04 0.25 0.10 -0.04 3.65 2.92 2dk1A8 GLU 35 H -0.35 0.11 0.10 -0.55 8.60 7.92 2dk1A8 GLU 35 HA -0.15 0.07 0.29 -0.75 4.29 3.74 2dk1A8 GLU 35 HB2 -0.14 -0.05 0.14 -0.04 2.09 2.00 2dk1A8 GLU 35 HB3 -0.10 0.03 0.02 -0.04 1.99 1.91 2dk1A8 GLU 35 HG2 -0.05 0.00 0.02 -0.04 2.34 2.27 2dk1A8 GLU 35 HG3 -0.06 0.09 0.04 -0.04 2.34 2.37 2dk1A8 GLY 36 H -0.19 -0.05 -0.45 -0.55 8.43 7.19 2dk1A8 GLY 36 HA2 -0.01 0.23 0.72 -0.51 4.01 4.44 2dk1A8 GLY 36 HA3 0.01 -0.02 0.29 -0.51 4.01 3.78 2dk1A8 PHE 37 H 0.06 0.38 -0.09 -0.55 8.34 8.13 2dk1A8 PHE 37 HA 0.02 0.12 0.86 -0.75 4.62 4.86 2dk1A8 PHE 37 HB2 -0.25 0.09 -0.12 -0.04 3.15 2.83 2dk1A8 PHE 37 HB3 -0.12 0.04 -0.09 -0.04 3.06 2.86 2dk1A8 PHE 37 HD2 0.08 0.01 -0.14 -0.04 7.28 7.19 2dk1A8 PHE 37 HE2 0.26 -0.05 -0.15 -0.04 7.38 7.40 2dk1A8 PHE 37 HZ 0.24 -0.03 -0.02 -0.04 7.32 7.46 2dk1A8 GLN 38 H -1.70 0.18 0.04 -0.55 8.47 6.46 2dk1A8 GLN 38 HA -0.18 0.08 0.53 -0.75 4.36 4.04 2dk1A8 GLN 38 HB2 -0.12 0.01 0.04 -0.04 2.15 2.04 2dk1A8 GLN 38 HB3 -0.12 0.14 -0.18 -0.04 2.02 1.83 2dk1A8 GLN 38 HG2 -0.32 -0.04 0.17 -0.04 2.40 2.17 2dk1A8 GLN 38 HG3 -0.15 0.00 0.01 -0.04 2.39 2.21 2dk1A8 GLN 38 HE21 -0.05 -0.03 0.05 -0.04 6.97 6.90 2dk1A8 GLN 38 HE22 0.01 0.05 0.04 -0.04 7.69 7.76 2dk1A8 GLY 39 H -0.07 0.23 0.00 -0.55 8.43 8.04 2dk1A8 GLY 39 HA2 -0.06 0.04 0.39 -0.51 4.01 3.87 2dk1A8 GLY 39 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2dk1A8 ASP 40 H 0.02 0.28 -0.04 -0.55 8.40 8.10 2dk1A8 ASP 40 HA 0.07 0.07 0.50 -0.75 4.63 4.51 2dk1A8 ASP 40 HB2 0.03 -0.05 -0.23 -0.04 2.71 2.41 2dk1A8 ASP 40 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 2dk1A8 LEU 41 H 0.04 0.16 0.05 -0.55 8.37 8.08 2dk1A8 LEU 41 HA 0.02 0.01 0.41 -0.75 4.35 4.04 2dk1A8 LEU 41 HB2 0.02 -0.02 0.01 -0.04 1.64 1.60 2dk1A8 LEU 41 HB3 0.02 0.19 -0.26 -0.04 1.64 1.55 2dk1A8 LEU 41 HG 0.01 0.05 -0.18 -0.04 1.64 1.48 2dk1A8 LEU 41 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2dk1A8 LEU 41 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 2dk1A8 LYS 42 H 0.01 0.89 0.41 -0.55 8.42 9.17 2dk1A8 LYS 42 HA 0.01 0.05 0.38 -0.75 4.32 4.01 2dk1A8 LYS 42 HB2 0.01 -0.03 -0.33 -0.04 1.87 1.48 2dk1A8 LYS 42 HB3 0.01 -0.06 -0.11 -0.04 1.79 1.58 2dk1A8 LYS 42 HG2 0.01 0.15 0.29 -0.04 1.46 1.87 2dk1A8 LYS 42 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 2dk1A8 LYS 42 HD2 0.01 0.00 0.02 -0.04 1.69 1.67 2dk1A8 LYS 42 HD3 0.00 -0.08 0.05 -0.04 1.68 1.61 2dk1A8 LYS 42 HE2 0.01 -0.07 0.08 -0.04 2.99 2.97 2dk1A8 LYS 42 HE3 0.01 0.07 0.07 -0.04 2.99 3.09 2dk1A8 LYS 43 H 0.00 0.12 0.11 -0.55 8.42 8.09 2dk1A8 LYS 43 HA -0.01 0.07 0.42 -0.75 4.32 4.05 2dk1A8 LYS 43 HB2 -0.00 -0.04 0.21 -0.04 1.87 1.99 2dk1A8 LYS 43 HB3 -0.00 0.05 0.05 -0.04 1.79 1.85 2dk1A8 LYS 43 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 2dk1A8 LYS 43 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.46 2dk1A8 LYS 43 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 2dk1A8 LYS 43 HD3 0.00 -0.02 0.07 -0.04 1.68 1.68 2dk1A8 LYS 43 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 2dk1A8 LYS 43 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 2dk1A8 THR 44 H -0.00 0.13 -0.02 -0.55 8.28 7.85 2dk1A8 THR 44 HA -0.00 0.12 0.45 -0.75 4.39 4.20 2dk1A8 THR 44 HB -0.00 0.18 -0.20 -0.04 4.32 4.26 2dk1A8 THR 44 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.12 2dk1A8 SER 45 H 0.00 0.32 0.10 -0.55 8.46 8.34 2dk1A8 SER 45 HA 0.00 0.13 0.77 -0.75 4.49 4.64 2dk1A8 SER 45 HB2 0.00 -0.05 -0.26 -0.04 3.95 3.60 2dk1A8 SER 45 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 2dk1A8 GLY 46 H 0.00 0.11 0.13 -0.55 8.43 8.12 2dk1A8 GLY 46 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 2dk1A8 GLY 46 HA3 0.00 0.23 0.74 -0.51 4.01 4.47 2dk1A8 PRO 47 HA 0.00 0.06 0.49 -0.51 4.44 4.48 2dk1A8 PRO 47 HB2 0.00 0.04 0.21 -0.04 2.28 2.48 2dk1A8 PRO 47 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2dk1A8 PRO 47 HG2 0.00 0.06 0.12 -0.04 2.03 2.17 2dk1A8 PRO 47 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2dk1A8 PRO 47 HD2 0.00 0.17 0.14 -0.04 3.68 3.95 2dk1A8 PRO 47 HD3 0.00 0.07 0.18 -0.04 3.65 3.86 2dk1A8 SER 48 H 0.00 0.50 -0.04 -0.55 8.46 8.38 2dk1A8 SER 48 HA 0.00 0.07 0.58 -0.75 4.49 4.39 2dk1A8 SER 48 HB2 0.00 -0.03 -0.46 -0.04 3.95 3.42 2dk1A8 SER 48 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 2dk1A8 SER 49 H 0.00 0.12 0.05 -0.55 8.46 8.08 2dk1A8 SER 49 HA 0.00 0.07 0.53 -0.75 4.49 4.34 2dk1A8 SER 49 HB2 0.00 -0.00 0.06 -0.04 3.95 3.97 2dk1A8 SER 49 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2dk1A8 GLY 50 H -0.00 0.07 0.07 -0.55 8.43 8.02 2dk1A8 GLY 50 HA2 -0.00 0.06 0.16 -0.51 4.01 3.73 2dk1A8 GLY 50 HA3 -0.00 0.18 0.25 -0.51 4.01 3.93