============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 46 1.000 4.052 -13.606 7.017 -99.200 -91.000 TYR 51 0.840 -0.401 -8.618 -10.362 -99.200 -91.000 PHE 54 1.000 0.956 -2.502 -9.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk4A3 GLY 1 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 2dk4A3 GLY 1 HA3 0.00 -0.06 0.18 -0.51 4.01 3.62 2dk4A3 SER 2 H 0.00 -0.03 0.11 -0.55 8.46 7.99 2dk4A3 SER 2 HA 0.00 0.21 0.90 -0.75 4.49 4.85 2dk4A3 SER 2 HB2 0.00 0.07 0.05 -0.04 3.95 4.03 2dk4A3 SER 2 HB3 0.00 0.03 -0.06 -0.04 3.93 3.86 2dk4A3 SER 3 H 0.00 -0.02 0.18 -0.55 8.46 8.07 2dk4A3 SER 3 HA 0.00 -0.02 0.39 -0.75 4.49 4.11 2dk4A3 SER 3 HB2 0.00 0.28 0.09 -0.04 3.95 4.29 2dk4A3 SER 3 HB3 0.00 -0.02 0.11 -0.04 3.93 3.97 2dk4A3 GLY 4 H 0.00 -0.07 0.09 -0.55 8.43 7.91 2dk4A3 GLY 4 HA2 0.00 0.22 0.81 -0.51 4.01 4.53 2dk4A3 GLY 4 HA3 0.00 -0.11 0.34 -0.51 4.01 3.73 2dk4A3 SER 5 H 0.00 0.22 0.16 -0.55 8.46 8.29 2dk4A3 SER 5 HA 0.00 0.15 0.63 -0.75 4.49 4.52 2dk4A3 SER 5 HB2 0.00 0.05 -0.29 -0.04 3.95 3.67 2dk4A3 SER 5 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.84 2dk4A3 SER 6 H 0.00 0.32 0.03 -0.55 8.46 8.26 2dk4A3 SER 6 HA 0.00 0.02 0.50 -0.75 4.49 4.26 2dk4A3 SER 6 HB2 0.00 -0.15 -0.14 -0.04 3.95 3.62 2dk4A3 SER 6 HB3 0.00 0.02 0.04 -0.04 3.93 3.96 2dk4A3 GLY 7 H 0.00 0.08 0.10 -0.55 8.43 8.07 2dk4A3 GLY 7 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 2dk4A3 GLY 7 HA3 0.00 0.09 0.38 -0.51 4.01 3.97 2dk4A3 THR 8 H 0.00 0.23 0.04 -0.55 8.28 8.01 2dk4A3 THR 8 HA 0.00 0.09 0.59 -0.75 4.39 4.32 2dk4A3 THR 8 HB 0.00 -0.02 0.09 -0.04 4.32 4.35 2dk4A3 THR 8 HG23 0.00 -0.00 0.01 -0.04 1.22 1.18 2dk4A3 SER 9 H 0.00 0.15 0.05 -0.55 8.46 8.12 2dk4A3 SER 9 HA 0.00 0.05 0.35 -0.75 4.49 4.13 2dk4A3 SER 9 HB2 0.00 -0.01 -0.15 -0.04 3.95 3.74 2dk4A3 SER 9 HB3 0.00 0.19 0.03 -0.04 3.93 4.11 2dk4A3 SER 10 H 0.00 0.08 0.01 -0.55 8.46 8.01 2dk4A3 SER 10 HA 0.00 0.08 0.40 -0.75 4.49 4.22 2dk4A3 SER 10 HB2 0.00 -0.01 0.01 -0.04 3.95 3.92 2dk4A3 SER 10 HB3 0.00 0.22 0.23 -0.04 3.93 4.35 2dk4A3 ASN 11 H 0.00 0.20 -0.03 -0.55 8.53 8.15 2dk4A3 ASN 11 HA 0.00 0.08 0.49 -0.75 4.76 4.58 2dk4A3 ASN 11 HB2 0.00 -0.02 -0.36 -0.04 2.88 2.47 2dk4A3 ASN 11 HB3 0.00 0.02 -0.02 -0.04 2.79 2.76 2dk4A3 ASN 11 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 2dk4A3 ASN 11 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 2dk4A3 PRO 12 HA 0.00 0.19 0.58 -0.51 4.44 4.70 2dk4A3 PRO 12 HB2 0.00 0.04 0.06 -0.04 2.28 2.35 2dk4A3 PRO 12 HB3 0.00 0.09 0.13 -0.04 2.02 2.20 2dk4A3 PRO 12 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 2dk4A3 PRO 12 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 2dk4A3 PRO 12 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 2dk4A3 PRO 12 HD3 0.00 0.08 0.14 -0.04 3.65 3.83 2dk4A3 VAL 13 H 0.00 0.08 0.03 -0.55 8.24 7.80 2dk4A3 VAL 13 HA 0.00 -0.02 0.27 -0.75 4.13 3.63 2dk4A3 VAL 13 HB 0.01 -0.06 -0.11 -0.04 2.12 1.91 2dk4A3 VAL 13 HG13 0.01 0.05 -0.25 -0.04 0.97 0.73 2dk4A3 VAL 13 HG23 0.01 -0.01 0.08 -0.04 0.95 0.98 2dk4A3 LEU 14 H 0.00 0.01 -0.49 -0.55 8.37 7.35 2dk4A3 LEU 14 HA 0.00 0.15 0.89 -0.75 4.35 4.64 2dk4A3 LEU 14 HB2 0.00 0.20 -0.14 -0.04 1.64 1.67 2dk4A3 LEU 14 HB3 0.00 -0.08 0.07 -0.04 1.64 1.59 2dk4A3 LEU 14 HG -0.00 0.01 -0.06 -0.04 1.64 1.55 2dk4A3 LEU 14 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 2dk4A3 LEU 14 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 2dk4A3 GLU 15 H 0.00 0.23 0.10 -0.55 8.60 8.38 2dk4A3 GLU 15 HA 0.00 0.19 0.99 -0.75 4.29 4.71 2dk4A3 GLU 15 HB2 0.00 -0.08 -0.06 -0.04 2.09 1.91 2dk4A3 GLU 15 HB3 0.00 0.14 -0.02 -0.04 1.99 2.07 2dk4A3 GLU 15 HG2 0.00 -0.05 0.08 -0.04 2.34 2.33 2dk4A3 GLU 15 HG3 0.00 0.03 0.03 -0.04 2.34 2.35 2dk4A3 LEU 16 H -0.00 0.05 0.07 -0.55 8.37 7.95 2dk4A3 LEU 16 HA -0.00 0.26 0.90 -0.75 4.35 4.75 2dk4A3 LEU 16 HB2 -0.01 -0.04 0.18 -0.04 1.64 1.73 2dk4A3 LEU 16 HB3 -0.00 0.09 -0.10 -0.04 1.64 1.59 2dk4A3 LEU 16 HG -0.00 0.02 0.00 -0.04 1.64 1.62 2dk4A3 LEU 16 HD13 -0.00 0.01 0.06 -0.04 0.93 0.95 2dk4A3 LEU 16 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2dk4A3 GLU 17 H -0.00 0.04 0.11 -0.55 8.60 8.21 2dk4A3 GLU 17 HA -0.00 -0.07 0.41 -0.75 4.29 3.88 2dk4A3 GLU 17 HB2 0.00 0.21 -0.14 -0.04 2.09 2.12 2dk4A3 GLU 17 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 2dk4A3 GLU 17 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 2dk4A3 GLU 17 HG3 -0.00 -0.03 -0.10 -0.04 2.34 2.17 2dk4A3 LEU 18 H -0.00 -0.01 0.10 -0.55 8.37 7.91 2dk4A3 LEU 18 HA 0.00 -0.07 0.39 -0.75 4.35 3.92 2dk4A3 LEU 18 HB2 0.00 -0.06 0.08 -0.04 1.64 1.63 2dk4A3 LEU 18 HB3 0.00 -0.04 -0.37 -0.04 1.64 1.20 2dk4A3 LEU 18 HG 0.00 0.17 -0.13 -0.04 1.64 1.64 2dk4A3 LEU 18 HD13 0.01 -0.06 -0.09 -0.04 0.93 0.75 2dk4A3 LEU 18 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.77 2dk4A3 ALA 19 H 0.00 0.17 0.17 -0.55 8.40 8.19 2dk4A3 ALA 19 HA 0.00 0.25 0.60 -0.75 4.34 4.44 2dk4A3 ALA 19 HB3 -0.00 -0.03 -0.04 -0.04 1.41 1.30 2dk4A3 GLU 20 H 0.00 0.07 0.11 -0.55 8.60 8.24 2dk4A3 GLU 20 HA 0.01 -0.02 0.37 -0.75 4.29 3.90 2dk4A3 GLU 20 HB2 0.00 -0.05 -0.38 -0.04 2.09 1.63 2dk4A3 GLU 20 HB3 0.01 0.16 0.21 -0.04 1.99 2.32 2dk4A3 GLU 20 HG2 0.01 0.03 0.09 -0.04 2.34 2.42 2dk4A3 GLU 20 HG3 0.01 -0.07 0.16 -0.04 2.34 2.39 2dk4A3 GLU 21 H 0.02 0.09 0.14 -0.55 8.60 8.30 2dk4A3 GLU 21 HA 0.03 0.00 0.32 -0.75 4.29 3.89 2dk4A3 GLU 21 HB2 0.02 0.05 -0.29 -0.04 2.09 1.82 2dk4A3 GLU 21 HB3 0.02 0.04 0.17 -0.04 1.99 2.18 2dk4A3 GLU 21 HG2 0.02 0.01 0.07 -0.04 2.34 2.40 2dk4A3 GLU 21 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 2dk4A3 LYS 22 H 0.04 -0.21 -0.69 -0.55 8.42 7.00 2dk4A3 LYS 22 HA 0.04 0.12 0.30 -0.75 4.32 4.03 2dk4A3 LYS 22 HB2 0.05 -0.17 -0.01 -0.04 1.87 1.69 2dk4A3 LYS 22 HB3 0.09 0.11 -0.08 -0.04 1.79 1.87 2dk4A3 LYS 22 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 2dk4A3 LYS 22 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 2dk4A3 LYS 22 HD2 0.01 0.17 -0.05 -0.04 1.69 1.78 2dk4A3 LYS 22 HD3 0.01 -0.24 0.01 -0.04 1.68 1.42 2dk4A3 LYS 22 HE2 -0.00 -0.11 0.04 -0.04 2.99 2.87 2dk4A3 LYS 22 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 2dk4A3 LEU 23 H 0.06 0.07 0.13 -0.55 8.37 8.08 2dk4A3 LEU 23 HA 0.06 0.13 0.50 -0.75 4.35 4.28 2dk4A3 LEU 23 HB2 0.07 -0.05 0.11 -0.04 1.64 1.73 2dk4A3 LEU 23 HB3 0.06 0.11 0.05 -0.04 1.64 1.82 2dk4A3 LEU 23 HG 0.04 0.04 0.02 -0.04 1.64 1.70 2dk4A3 LEU 23 HD13 0.03 -0.00 0.02 -0.04 0.93 0.95 2dk4A3 LEU 23 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 2dk4A3 PRO 24 HA 0.06 0.05 0.47 -0.51 4.44 4.50 2dk4A3 PRO 24 HB2 -0.05 0.04 0.06 -0.04 2.28 2.29 2dk4A3 PRO 24 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 2dk4A3 PRO 24 HG2 -0.01 0.06 0.04 -0.04 2.03 2.08 2dk4A3 PRO 24 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2dk4A3 PRO 24 HD2 0.03 0.10 0.17 -0.04 3.68 3.93 2dk4A3 PRO 24 HD3 0.04 0.16 0.21 -0.04 3.65 4.02 2dk4A3 MET 25 H -0.28 0.02 0.11 -0.55 8.47 7.77 2dk4A3 MET 25 HA -0.83 -0.00 0.31 -0.75 4.52 3.24 2dk4A3 MET 25 HB2 -0.42 -0.03 0.12 -0.04 2.15 1.77 2dk4A3 MET 25 HB3 -0.39 0.05 -0.14 -0.04 2.03 1.50 2dk4A3 MET 25 HG2 -1.19 0.04 0.03 -0.04 2.63 1.47 2dk4A3 MET 25 HG3 -0.76 -0.05 0.02 -0.04 2.56 1.73 2dk4A3 MET 25 HE3 -0.19 -0.05 -0.14 -0.04 2.10 1.68 2dk4A3 THR 26 H -1.13 -0.06 0.16 -0.55 8.28 6.70 2dk4A3 THR 26 HA -0.15 0.18 0.80 -0.75 4.39 4.47 2dk4A3 THR 26 HB 0.01 -0.01 0.00 -0.04 4.32 4.29 2dk4A3 THR 26 HG23 0.04 0.10 -0.23 -0.04 1.22 1.08 2dk4A3 LEU 27 H -0.40 0.05 0.16 -0.55 8.37 7.63 2dk4A3 LEU 27 HA -0.05 0.17 0.85 -0.75 4.35 4.57 2dk4A3 LEU 27 HB2 0.24 -0.01 -0.04 -0.04 1.64 1.80 2dk4A3 LEU 27 HB3 0.07 0.01 -0.05 -0.04 1.64 1.63 2dk4A3 LEU 27 HG 0.24 -0.11 -0.03 -0.04 1.64 1.70 2dk4A3 LEU 27 HD13 0.21 0.03 -0.04 -0.04 0.93 1.09 2dk4A3 LEU 27 HD23 0.06 0.04 -0.08 -0.04 0.89 0.87 2dk4A3 SER 28 H -0.05 0.14 0.15 -0.55 8.46 8.16 2dk4A3 SER 28 HA -0.12 0.20 0.55 -0.75 4.49 4.36 2dk4A3 SER 28 HB2 -0.04 -0.02 0.13 -0.04 3.95 3.98 2dk4A3 SER 28 HB3 -0.04 -0.08 0.13 -0.04 3.93 3.89 2dk4A3 ARG 29 H -0.03 0.19 0.16 -0.55 8.46 8.23 2dk4A3 ARG 29 HA 0.03 0.15 0.34 -0.75 4.34 4.11 2dk4A3 ARG 29 HB2 0.02 0.10 0.02 -0.04 1.90 1.99 2dk4A3 ARG 29 HB3 0.01 0.02 0.16 -0.04 1.80 1.95 2dk4A3 ARG 29 HG2 -0.01 0.09 0.10 -0.04 1.67 1.82 2dk4A3 ARG 29 HG3 -0.01 -0.20 0.17 -0.04 1.67 1.60 2dk4A3 ARG 29 HD2 -0.00 0.00 0.05 -0.04 3.22 3.23 2dk4A3 ARG 29 HD3 0.01 0.09 -0.10 -0.04 3.22 3.18 2dk4A3 GLN 30 H -0.00 0.11 -0.14 -0.55 8.47 7.90 2dk4A3 GLN 30 HA 0.01 0.11 0.42 -0.75 4.36 4.15 2dk4A3 GLN 30 HB2 -0.00 0.01 0.10 -0.04 2.15 2.21 2dk4A3 GLN 30 HB3 -0.00 0.03 0.01 -0.04 2.02 2.01 2dk4A3 GLN 30 HG2 0.00 0.05 -0.05 -0.04 2.40 2.36 2dk4A3 GLN 30 HG3 0.01 -0.01 0.07 -0.04 2.39 2.41 2dk4A3 GLN 30 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 2dk4A3 GLN 30 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 2dk4A3 GLU 31 H 0.00 -0.01 -0.29 -0.55 8.60 7.75 2dk4A3 GLU 31 HA 0.02 0.08 0.38 -0.75 4.29 4.01 2dk4A3 GLU 31 HB2 -0.00 -0.09 0.17 -0.04 2.09 2.13 2dk4A3 GLU 31 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 2dk4A3 GLU 31 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 2dk4A3 GLU 31 HG3 0.04 0.06 0.08 -0.04 2.34 2.48 2dk4A3 VAL 32 H 0.04 0.39 -0.54 -0.55 8.24 7.59 2dk4A3 VAL 32 HA 0.07 0.11 0.73 -0.75 4.13 4.29 2dk4A3 VAL 32 HB 0.09 0.05 -0.00 -0.04 2.12 2.22 2dk4A3 VAL 32 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 2dk4A3 VAL 32 HG23 0.25 -0.03 -0.17 -0.04 0.95 0.97 2dk4A3 ILE 33 H 0.03 0.53 0.15 -0.55 8.25 8.42 2dk4A3 ILE 33 HA 0.03 0.04 0.46 -0.75 4.18 3.95 2dk4A3 ILE 33 HB 0.02 -0.05 0.20 -0.04 1.89 2.01 2dk4A3 ILE 33 HG12 0.02 -0.01 0.04 -0.04 1.49 1.50 2dk4A3 ILE 33 HG13 0.03 0.15 0.02 -0.04 1.21 1.37 2dk4A3 ILE 33 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.84 2dk4A3 ILE 33 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 2dk4A3 ARG 34 H 0.02 0.72 -0.10 -0.55 8.46 8.55 2dk4A3 ARG 34 HA 0.01 0.02 0.31 -0.75 4.34 3.93 2dk4A3 ARG 34 HB2 0.01 0.13 0.12 -0.04 1.90 2.12 2dk4A3 ARG 34 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 2dk4A3 ARG 34 HG2 0.01 0.02 -0.04 -0.04 1.67 1.61 2dk4A3 ARG 34 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.63 2dk4A3 ARG 34 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 2dk4A3 ARG 34 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2dk4A3 ARG 35 H 0.02 0.23 -0.19 -0.55 8.46 7.97 2dk4A3 ARG 35 HA 0.01 0.05 0.29 -0.75 4.34 3.94 2dk4A3 ARG 35 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 2dk4A3 ARG 35 HB3 0.01 0.03 -0.06 -0.04 1.80 1.74 2dk4A3 ARG 35 HG2 0.02 0.04 -0.00 -0.04 1.67 1.69 2dk4A3 ARG 35 HG3 0.02 -0.04 0.02 -0.04 1.67 1.62 2dk4A3 ARG 35 HD2 0.03 0.05 0.15 -0.04 3.22 3.41 2dk4A3 ARG 35 HD3 0.04 -0.03 0.11 -0.04 3.22 3.29 2dk4A3 LEU 36 H 0.02 0.45 -0.15 -0.55 8.37 8.15 2dk4A3 LEU 36 HA 0.01 -0.03 0.29 -0.75 4.35 3.87 2dk4A3 LEU 36 HB2 0.02 0.02 0.11 -0.04 1.64 1.75 2dk4A3 LEU 36 HB3 0.02 -0.02 -0.24 -0.04 1.64 1.36 2dk4A3 LEU 36 HG 0.03 0.10 0.14 -0.04 1.64 1.86 2dk4A3 LEU 36 HD13 0.04 -0.00 -0.16 -0.04 0.93 0.76 2dk4A3 LEU 36 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 2dk4A3 ARG 37 H 0.01 0.79 -0.10 -0.55 8.46 8.60 2dk4A3 ARG 37 HA 0.01 0.03 0.37 -0.75 4.34 3.99 2dk4A3 ARG 37 HB2 0.01 0.26 0.24 -0.04 1.90 2.36 2dk4A3 ARG 37 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 2dk4A3 ARG 37 HG2 0.01 -0.03 0.08 -0.04 1.67 1.68 2dk4A3 ARG 37 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 2dk4A3 ARG 37 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.12 2dk4A3 ARG 37 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 2dk4A3 GLU 38 H 0.01 0.71 -0.01 -0.55 8.60 8.76 2dk4A3 GLU 38 HA 0.01 -0.04 0.40 -0.75 4.29 3.91 2dk4A3 GLU 38 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 2dk4A3 GLU 38 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 2dk4A3 GLU 38 HG2 0.01 -0.03 0.06 -0.04 2.34 2.33 2dk4A3 GLU 38 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 2dk4A3 ARG 39 H 0.01 0.55 -0.38 -0.55 8.46 8.09 2dk4A3 ARG 39 HA 0.00 0.06 0.66 -0.75 4.34 4.31 2dk4A3 ARG 39 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 2dk4A3 ARG 39 HB3 0.00 -0.09 0.08 -0.04 1.80 1.75 2dk4A3 ARG 39 HG2 0.01 -0.00 -0.17 -0.04 1.67 1.46 2dk4A3 ARG 39 HG3 0.01 -0.15 -0.41 -0.04 1.67 1.08 2dk4A3 ARG 39 HD2 0.00 -0.05 -0.18 -0.04 3.22 2.96 2dk4A3 ARG 39 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.09 2dk4A3 GLY 40 H 0.01 0.49 -0.16 -0.55 8.43 8.22 2dk4A3 GLY 40 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 2dk4A3 GLY 40 HA3 0.00 0.02 0.55 -0.51 4.01 4.07 2dk4A3 GLU 41 H 0.01 0.41 -0.21 -0.55 8.60 8.26 2dk4A3 GLU 41 HA 0.01 0.13 0.45 -0.75 4.29 4.13 2dk4A3 GLU 41 HB2 0.01 -0.13 -0.09 -0.04 2.09 1.83 2dk4A3 GLU 41 HB3 0.01 0.01 -0.01 -0.04 1.99 1.95 2dk4A3 GLU 41 HG2 0.01 0.08 -0.23 -0.04 2.34 2.15 2dk4A3 GLU 41 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.20 2dk4A3 PRO 42 HA 0.01 0.08 0.50 -0.51 4.44 4.52 2dk4A3 PRO 42 HB2 0.02 -0.05 -0.24 -0.04 2.28 1.97 2dk4A3 PRO 42 HB3 0.01 0.09 0.03 -0.04 2.02 2.11 2dk4A3 PRO 42 HG2 0.02 -0.05 0.03 -0.04 2.03 1.99 2dk4A3 PRO 42 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 2dk4A3 PRO 42 HD2 0.01 0.06 0.11 -0.04 3.68 3.83 2dk4A3 PRO 42 HD3 0.01 0.21 0.18 -0.04 3.65 4.02 2dk4A3 ILE 43 H 0.01 0.22 0.14 -0.55 8.25 8.07 2dk4A3 ILE 43 HA 0.02 0.08 0.30 -0.75 4.18 3.83 2dk4A3 ILE 43 HB 0.02 -0.06 0.06 -0.04 1.89 1.87 2dk4A3 ILE 43 HG12 0.00 0.06 0.06 -0.04 1.49 1.57 2dk4A3 ILE 43 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.10 2dk4A3 ILE 43 HG23 0.01 0.04 0.07 -0.04 0.93 1.01 2dk4A3 ILE 43 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 2dk4A3 ARG 44 H 0.01 0.12 -0.45 -0.55 8.46 7.59 2dk4A3 ARG 44 HA 0.03 0.13 0.78 -0.75 4.34 4.52 2dk4A3 ARG 44 HB2 0.00 -0.01 -0.20 -0.04 1.90 1.65 2dk4A3 ARG 44 HB3 -0.01 0.05 0.04 -0.04 1.80 1.84 2dk4A3 ARG 44 HG2 -0.00 0.01 -0.06 -0.04 1.67 1.57 2dk4A3 ARG 44 HG3 0.00 -0.18 -0.17 -0.04 1.67 1.29 2dk4A3 ARG 44 HD2 0.04 -0.15 0.12 -0.04 3.22 3.18 2dk4A3 ARG 44 HD3 0.03 0.22 0.13 -0.04 3.22 3.55 2dk4A3 LEU 45 H 0.05 0.12 -0.03 -0.55 8.37 7.96 2dk4A3 LEU 45 HA 0.05 0.16 0.51 -0.75 4.35 4.31 2dk4A3 LEU 45 HB2 0.07 -0.09 0.13 -0.04 1.64 1.70 2dk4A3 LEU 45 HB3 0.10 0.06 0.03 -0.04 1.64 1.79 2dk4A3 LEU 45 HG 0.04 0.03 0.01 -0.04 1.64 1.69 2dk4A3 LEU 45 HD13 0.03 0.04 -0.03 -0.04 0.93 0.92 2dk4A3 LEU 45 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 2dk4A3 PHE 46 H 0.15 0.07 -0.07 -0.55 8.34 7.95 2dk4A3 PHE 46 HA 0.01 0.16 0.58 -0.75 4.62 4.62 2dk4A3 PHE 46 HB2 0.00 0.05 -0.31 -0.04 3.15 2.85 2dk4A3 PHE 46 HB3 0.00 -0.01 0.13 -0.04 3.06 3.15 2dk4A3 PHE 46 HD2 0.00 0.01 -0.19 -0.04 7.28 7.06 2dk4A3 PHE 46 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2dk4A3 PHE 46 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2dk4A3 GLY 47 H 0.03 0.21 -0.02 -0.55 8.43 8.10 2dk4A3 GLY 47 HA2 0.07 0.05 0.24 -0.51 4.01 3.86 2dk4A3 GLY 47 HA3 0.16 0.13 0.42 -0.51 4.01 4.20 2dk4A3 GLU 48 H 0.07 -0.02 -0.25 -0.55 8.60 7.85 2dk4A3 GLU 48 HA 0.07 0.12 0.53 -0.75 4.29 4.25 2dk4A3 GLU 48 HB2 0.06 -0.18 0.09 -0.04 2.09 2.03 2dk4A3 GLU 48 HB3 0.06 0.07 -0.04 -0.04 1.99 2.05 2dk4A3 GLU 48 HG2 0.06 0.05 -0.04 -0.04 2.34 2.37 2dk4A3 GLU 48 HG3 0.07 -0.08 -0.05 -0.04 2.34 2.24 2dk4A3 THR 49 H 0.07 0.17 0.25 -0.55 8.28 8.23 2dk4A3 THR 49 HA 0.06 0.19 0.51 -0.75 4.39 4.40 2dk4A3 THR 49 HB 0.07 0.19 0.15 -0.04 4.32 4.69 2dk4A3 THR 49 HG23 0.13 -0.05 0.05 -0.04 1.22 1.31 2dk4A3 ASP 50 H 0.07 0.21 0.18 -0.55 8.40 8.31 2dk4A3 ASP 50 HA 0.07 0.11 0.34 -0.75 4.63 4.40 2dk4A3 ASP 50 HB2 0.03 -0.01 0.11 -0.04 2.71 2.79 2dk4A3 ASP 50 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 2dk4A3 TYR 51 H 0.22 0.06 -0.27 -0.55 8.29 7.75 2dk4A3 TYR 51 HA 0.25 0.10 0.41 -0.75 4.56 4.57 2dk4A3 TYR 51 HB2 0.06 -0.02 0.10 -0.04 3.06 3.17 2dk4A3 TYR 51 HB3 0.08 -0.01 0.05 -0.04 2.98 3.06 2dk4A3 TYR 51 HD2 0.14 -0.04 -0.01 -0.04 7.15 7.20 2dk4A3 TYR 51 HE2 0.11 0.06 -0.02 -0.04 6.85 6.96 2dk4A3 ASP 52 H 0.20 -0.00 -0.11 -0.55 8.40 7.94 2dk4A3 ASP 52 HA 0.09 0.08 0.34 -0.75 4.63 4.39 2dk4A3 ASP 52 HB2 0.08 -0.19 0.23 -0.04 2.71 2.80 2dk4A3 ASP 52 HB3 0.07 0.04 -0.04 -0.04 2.70 2.72 2dk4A3 ALA 53 H 0.12 0.81 -0.21 -0.55 8.40 8.58 2dk4A3 ALA 53 HA 0.06 0.02 0.32 -0.75 4.34 4.00 2dk4A3 ALA 53 HB3 0.08 0.02 -0.06 -0.04 1.41 1.40 2dk4A3 PHE 54 H 0.27 0.53 -0.37 -0.55 8.34 8.22 2dk4A3 PHE 54 HA 0.02 -0.02 0.44 -0.75 4.62 4.30 2dk4A3 PHE 54 HB2 -0.00 -0.02 0.10 -0.04 3.15 3.19 2dk4A3 PHE 54 HB3 0.06 0.04 0.41 -0.04 3.06 3.53 2dk4A3 PHE 54 HD2 -0.02 -0.01 0.05 -0.04 7.28 7.25 2dk4A3 PHE 54 HE2 -0.04 0.08 -0.07 -0.04 7.38 7.31 2dk4A3 PHE 54 HZ -0.02 0.20 -0.08 -0.04 7.32 7.37 2dk4A3 GLN 55 H 0.12 0.96 0.19 -0.55 8.47 9.20 2dk4A3 GLN 55 HA -0.64 0.00 0.31 -0.75 4.36 3.28 2dk4A3 GLN 55 HB2 0.03 0.03 0.09 -0.04 2.15 2.25 2dk4A3 GLN 55 HB3 -0.06 -0.02 0.00 -0.04 2.02 1.90 2dk4A3 GLN 55 HG2 0.39 -0.02 0.10 -0.04 2.40 2.83 2dk4A3 GLN 55 HG3 0.29 -0.09 -0.05 -0.04 2.39 2.49 2dk4A3 GLN 55 HE21 0.08 -0.05 -0.04 -0.04 6.97 6.92 2dk4A3 GLN 55 HE22 0.12 0.01 -0.04 -0.04 7.69 7.74 2dk4A3 ARG 56 H -0.02 0.54 -0.49 -0.55 8.46 7.94 2dk4A3 ARG 56 HA -0.04 0.01 0.36 -0.75 4.34 3.91 2dk4A3 ARG 56 HB2 0.01 0.15 0.10 -0.04 1.90 2.12 2dk4A3 ARG 56 HB3 0.01 0.09 0.15 -0.04 1.80 2.00 2dk4A3 ARG 56 HG2 -0.00 -0.01 -0.12 -0.04 1.67 1.50 2dk4A3 ARG 56 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 2dk4A3 ARG 56 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2dk4A3 ARG 56 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 2dk4A3 LEU 57 H -0.02 0.57 0.07 -0.55 8.37 8.44 2dk4A3 LEU 57 HA -0.01 -0.01 0.48 -0.75 4.35 4.05 2dk4A3 LEU 57 HB2 0.02 0.04 0.18 -0.04 1.64 1.83 2dk4A3 LEU 57 HB3 0.03 0.08 0.26 -0.04 1.64 1.97 2dk4A3 LEU 57 HG 0.03 0.04 0.13 -0.04 1.64 1.80 2dk4A3 LEU 57 HD13 0.03 0.03 -0.17 -0.04 0.93 0.78 2dk4A3 LEU 57 HD23 0.01 -0.04 0.01 -0.04 0.89 0.83 2dk4A3 ARG 58 H -0.19 0.85 -0.02 -0.55 8.46 8.55 2dk4A3 ARG 58 HA -0.08 -0.02 0.29 -0.75 4.34 3.77 2dk4A3 ARG 58 HB2 -0.72 0.11 -0.01 -0.04 1.90 1.24 2dk4A3 ARG 58 HB3 -0.32 0.06 -0.08 -0.04 1.80 1.42 2dk4A3 ARG 58 HG2 -0.05 -0.03 0.05 -0.04 1.67 1.61 2dk4A3 ARG 58 HG3 -0.44 -0.11 -0.04 -0.04 1.67 1.04 2dk4A3 ARG 58 HD2 -0.09 0.06 0.02 -0.04 3.22 3.18 2dk4A3 ARG 58 HD3 0.01 0.00 0.01 -0.04 3.22 3.21 2dk4A3 LYS 59 H -0.10 0.33 -0.93 -0.55 8.42 7.17 2dk4A3 LYS 59 HA -0.05 0.10 0.77 -0.75 4.32 4.38 2dk4A3 LYS 59 HB2 -0.06 -0.05 0.07 -0.04 1.87 1.79 2dk4A3 LYS 59 HB3 -0.05 0.22 0.23 -0.04 1.79 2.15 2dk4A3 LYS 59 HG2 -0.03 -0.01 -0.20 -0.04 1.46 1.18 2dk4A3 LYS 59 HG3 -0.03 -0.05 0.07 -0.04 1.46 1.41 2dk4A3 LYS 59 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.58 2dk4A3 LYS 59 HD3 -0.03 0.00 0.00 -0.04 1.68 1.61 2dk4A3 LYS 59 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 2dk4A3 LYS 59 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2dk4A3 ILE 60 H -0.04 0.36 0.24 -0.55 8.25 8.26 2dk4A3 ILE 60 HA -0.01 -0.02 0.50 -0.75 4.18 3.88 2dk4A3 ILE 60 HB -0.01 0.01 0.27 -0.04 1.89 2.12 2dk4A3 ILE 60 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 2dk4A3 ILE 60 HG13 -0.02 0.21 -0.01 -0.04 1.21 1.36 2dk4A3 ILE 60 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.77 2dk4A3 ILE 60 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 2dk4A3 GLU 61 H -0.02 0.69 -0.07 -0.55 8.60 8.65 2dk4A3 GLU 61 HA -0.00 -0.03 0.22 -0.75 4.29 3.73 2dk4A3 GLU 61 HB2 -0.01 0.11 -0.06 -0.04 2.09 2.08 2dk4A3 GLU 61 HB3 0.00 0.02 -0.04 -0.04 1.99 1.93 2dk4A3 GLU 61 HG2 -0.00 0.02 -0.06 -0.04 2.34 2.26 2dk4A3 GLU 61 HG3 0.01 -0.05 -0.08 -0.04 2.34 2.18 2dk4A3 ILE 62 H -0.02 0.13 -0.83 -0.55 8.25 6.97 2dk4A3 ILE 62 HA -0.01 0.09 0.50 -0.75 4.18 4.01 2dk4A3 ILE 62 HB -0.02 0.11 0.16 -0.04 1.89 2.10 2dk4A3 ILE 62 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 2dk4A3 ILE 62 HG13 -0.02 0.00 -0.01 -0.04 1.21 1.14 2dk4A3 ILE 62 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2dk4A3 ILE 62 HD13 -0.03 0.03 0.11 -0.04 0.88 0.95 2dk4A3 LEU 63 H -0.01 0.37 0.10 -0.55 8.37 8.29 2dk4A3 LEU 63 HA -0.01 -0.06 0.37 -0.75 4.35 3.90 2dk4A3 LEU 63 HB2 -0.01 0.04 0.25 -0.04 1.64 1.88 2dk4A3 LEU 63 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 2dk4A3 LEU 63 HG -0.01 -0.06 0.02 -0.04 1.64 1.55 2dk4A3 LEU 63 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2dk4A3 LEU 63 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2dk4A3 THR 64 H -0.00 0.38 0.03 -0.55 8.28 8.13 2dk4A3 THR 64 HA -0.00 -0.08 0.31 -0.75 4.39 3.86 2dk4A3 THR 64 HB -0.00 0.13 -0.10 -0.04 4.32 4.31 2dk4A3 THR 64 HG23 0.00 -0.05 -0.16 -0.04 1.22 0.97 2dk4A3 PRO 65 HA -0.00 0.25 0.56 -0.51 4.44 4.74 2dk4A3 PRO 65 HB2 0.00 -0.20 0.02 -0.04 2.28 2.06 2dk4A3 PRO 65 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2dk4A3 PRO 65 HG2 0.00 -0.09 0.16 -0.04 2.03 2.05 2dk4A3 PRO 65 HG3 0.00 0.05 0.14 -0.04 2.03 2.17 2dk4A3 PRO 65 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 2dk4A3 PRO 65 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 2dk4A3 GLU 66 H 0.00 0.03 0.05 -0.55 8.60 8.14 2dk4A3 GLU 66 HA 0.00 -0.04 0.33 -0.75 4.29 3.83 2dk4A3 GLU 66 HB2 0.00 0.29 -0.56 -0.04 2.09 1.78 2dk4A3 GLU 66 HB3 0.00 0.01 0.15 -0.04 1.99 2.10 2dk4A3 GLU 66 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 2dk4A3 GLU 66 HG3 0.00 -0.01 -0.14 -0.04 2.34 2.15 2dk4A3 VAL 67 H 0.00 0.04 0.04 -0.55 8.24 7.77 2dk4A3 VAL 67 HA 0.00 -0.11 0.21 -0.75 4.13 3.47 2dk4A3 VAL 67 HB 0.00 -0.01 -0.03 -0.04 2.12 2.04 2dk4A3 VAL 67 HG13 0.00 0.03 -0.22 -0.04 0.97 0.74 2dk4A3 VAL 67 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 2dk4A3 ASN 68 H 0.00 -0.13 -0.42 -0.55 8.53 7.44 2dk4A3 ASN 68 HA 0.00 0.24 0.62 -0.75 4.76 4.86 2dk4A3 ASN 68 HB2 0.00 -0.16 -0.16 -0.04 2.88 2.53 2dk4A3 ASN 68 HB3 0.00 -0.11 -0.24 -0.04 2.79 2.40 2dk4A3 ASN 68 HD21 -0.00 -0.11 -0.01 -0.04 7.03 6.87 2dk4A3 ASN 68 HD22 -0.00 0.06 0.04 -0.04 7.74 7.80 2dk4A3 LYS 69 H 0.00 0.21 0.05 -0.55 8.42 8.13 2dk4A3 LYS 69 HA 0.00 0.17 0.83 -0.75 4.32 4.56 2dk4A3 LYS 69 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 2dk4A3 LYS 69 HB3 0.00 -0.01 0.21 -0.04 1.79 1.96 2dk4A3 LYS 69 HG2 0.00 0.04 -0.02 -0.04 1.46 1.45 2dk4A3 LYS 69 HG3 0.00 0.01 -0.02 -0.04 1.46 1.40 2dk4A3 LYS 69 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2dk4A3 LYS 69 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2dk4A3 LYS 69 HE2 0.00 0.02 -0.02 -0.04 2.99 2.94 2dk4A3 LYS 69 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2dk4A3 GLY 70 H 0.00 0.27 -0.13 -0.55 8.43 8.03 2dk4A3 GLY 70 HA2 0.00 0.13 0.44 -0.51 4.01 4.07 2dk4A3 GLY 70 HA3 -0.00 0.02 0.27 -0.51 4.01 3.78 2dk4A3 SER 71 H -0.00 0.20 0.03 -0.55 8.46 8.14 2dk4A3 SER 71 HA -0.00 0.23 0.98 -0.75 4.49 4.95 2dk4A3 SER 71 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 2dk4A3 SER 71 HB3 -0.00 -0.00 0.22 -0.04 3.93 4.11 2dk4A3 GLY 72 H -0.00 0.24 -0.10 -0.55 8.43 8.02 2dk4A3 GLY 72 HA2 -0.00 0.20 0.66 -0.51 4.01 4.36 2dk4A3 GLY 72 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.79 2dk4A3 PRO 73 HA 0.00 0.17 0.56 -0.51 4.44 4.65 2dk4A3 PRO 73 HB2 0.00 0.03 -0.08 -0.04 2.28 2.19 2dk4A3 PRO 73 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2dk4A3 PRO 73 HG2 0.00 -0.06 0.09 -0.04 2.03 2.02 2dk4A3 PRO 73 HG3 0.00 0.10 0.09 -0.04 2.03 2.19 2dk4A3 PRO 73 HD2 0.00 0.01 0.20 -0.04 3.68 3.85 2dk4A3 PRO 73 HD3 -0.00 0.21 0.20 -0.04 3.65 4.02 2dk4A3 SER 74 H 0.00 0.03 -0.09 -0.55 8.46 7.85 2dk4A3 SER 74 HA 0.00 -0.05 0.33 -0.75 4.49 4.02 2dk4A3 SER 74 HB2 0.00 -0.00 -0.21 -0.04 3.95 3.69 2dk4A3 SER 74 HB3 0.00 0.15 0.13 -0.04 3.93 4.17 2dk4A3 SER 75 H 0.00 0.05 -0.05 -0.55 8.46 7.91 2dk4A3 SER 75 HA 0.00 0.21 0.84 -0.75 4.49 4.79 2dk4A3 SER 75 HB2 0.00 -0.08 -0.09 -0.04 3.95 3.74 2dk4A3 SER 75 HB3 0.00 0.01 0.17 -0.04 3.93 4.07 2dk4A3 GLY 76 H 0.00 0.21 -0.08 -0.55 8.43 8.02 2dk4A3 GLY 76 HA2 0.00 0.02 0.06 -0.51 4.01 3.58 2dk4A3 GLY 76 HA3 0.00 0.26 0.39 -0.51 4.01 4.15