============================================================================= 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 5.635 -13.201 7.401 -99.200 -91.000 TYR 51 0.840 -0.287 -7.951 -10.710 -99.200 -91.000 PHE 54 1.000 0.639 -2.475 -9.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk4A20 GLY 1 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 2dk4A20 GLY 1 HA3 0.00 -0.03 0.11 -0.51 4.01 3.58 2dk4A20 SER 2 H 0.00 0.18 0.04 -0.55 8.46 8.14 2dk4A20 SER 2 HA 0.00 0.16 0.89 -0.75 4.49 4.78 2dk4A20 SER 2 HB2 0.00 0.02 -0.15 -0.04 3.95 3.78 2dk4A20 SER 2 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 2dk4A20 SER 3 H 0.00 0.10 0.06 -0.55 8.46 8.08 2dk4A20 SER 3 HA 0.00 0.16 0.73 -0.75 4.49 4.63 2dk4A20 SER 3 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 2dk4A20 SER 3 HB3 0.00 -0.00 -0.03 -0.04 3.93 3.86 2dk4A20 GLY 4 H 0.00 0.17 0.13 -0.55 8.43 8.18 2dk4A20 GLY 4 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 2dk4A20 GLY 4 HA3 0.00 0.12 0.97 -0.51 4.01 4.59 2dk4A20 SER 5 H 0.00 0.08 0.09 -0.55 8.46 8.08 2dk4A20 SER 5 HA 0.00 -0.03 0.32 -0.75 4.49 4.03 2dk4A20 SER 5 HB2 0.00 0.25 -0.05 -0.04 3.95 4.11 2dk4A20 SER 5 HB3 0.00 -0.11 0.10 -0.04 3.93 3.88 2dk4A20 SER 6 H 0.00 0.00 0.08 -0.55 8.46 7.99 2dk4A20 SER 6 HA 0.00 -0.11 0.42 -0.75 4.49 4.04 2dk4A20 SER 6 HB2 0.00 0.30 -0.15 -0.04 3.95 4.06 2dk4A20 SER 6 HB3 0.00 0.10 0.05 -0.04 3.93 4.04 2dk4A20 GLY 7 H 0.00 0.03 0.11 -0.55 8.43 8.02 2dk4A20 GLY 7 HA2 0.00 0.17 0.56 -0.51 4.01 4.22 2dk4A20 GLY 7 HA3 0.00 -0.01 0.28 -0.51 4.01 3.77 2dk4A20 THR 8 H 0.00 0.15 -0.01 -0.55 8.28 7.88 2dk4A20 THR 8 HA 0.00 0.18 0.78 -0.75 4.39 4.59 2dk4A20 THR 8 HB 0.00 -0.00 0.08 -0.04 4.32 4.36 2dk4A20 THR 8 HG23 0.00 0.09 -0.27 -0.04 1.22 1.00 2dk4A20 SER 9 H 0.00 0.21 -0.21 -0.55 8.46 7.91 2dk4A20 SER 9 HA 0.00 0.04 0.37 -0.75 4.49 4.15 2dk4A20 SER 9 HB2 0.00 0.16 -0.23 -0.04 3.95 3.84 2dk4A20 SER 9 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2dk4A20 SER 10 H 0.00 0.19 -0.07 -0.55 8.46 8.03 2dk4A20 SER 10 HA 0.00 -0.00 0.41 -0.75 4.49 4.14 2dk4A20 SER 10 HB2 0.00 0.07 0.02 -0.04 3.95 4.00 2dk4A20 SER 10 HB3 0.00 0.22 0.10 -0.04 3.93 4.21 2dk4A20 ASN 11 H 0.00 0.09 0.09 -0.55 8.53 8.17 2dk4A20 ASN 11 HA 0.00 0.08 0.35 -0.75 4.76 4.43 2dk4A20 ASN 11 HB2 0.00 -0.01 0.10 -0.04 2.88 2.93 2dk4A20 ASN 11 HB3 0.00 0.05 -0.07 -0.04 2.79 2.73 2dk4A20 ASN 11 HD21 0.00 0.04 -0.01 -0.04 7.03 7.03 2dk4A20 ASN 11 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2dk4A20 PRO 12 HA 0.00 0.18 0.51 -0.51 4.44 4.62 2dk4A20 PRO 12 HB2 0.00 0.01 0.25 -0.04 2.28 2.51 2dk4A20 PRO 12 HB3 0.00 0.06 0.15 -0.04 2.02 2.19 2dk4A20 PRO 12 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 2dk4A20 PRO 12 HG3 0.00 0.04 0.10 -0.04 2.03 2.12 2dk4A20 PRO 12 HD2 0.00 0.06 0.12 -0.04 3.68 3.81 2dk4A20 PRO 12 HD3 0.00 0.10 0.20 -0.04 3.65 3.90 2dk4A20 VAL 13 H 0.00 0.69 -0.41 -0.55 8.24 7.97 2dk4A20 VAL 13 HA 0.00 0.13 0.60 -0.75 4.13 4.11 2dk4A20 VAL 13 HB 0.00 -0.06 -0.08 -0.04 2.12 1.93 2dk4A20 VAL 13 HG13 0.00 -0.01 0.01 -0.04 0.97 0.92 2dk4A20 VAL 13 HG23 0.00 0.04 -0.13 -0.04 0.95 0.82 2dk4A20 LEU 14 H 0.00 0.29 -0.08 -0.55 8.37 8.04 2dk4A20 LEU 14 HA 0.00 -0.03 0.44 -0.75 4.35 4.01 2dk4A20 LEU 14 HB2 0.00 0.14 -0.35 -0.04 1.64 1.38 2dk4A20 LEU 14 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 2dk4A20 LEU 14 HG 0.00 0.00 -0.00 -0.04 1.64 1.60 2dk4A20 LEU 14 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 2dk4A20 LEU 14 HD23 0.00 0.00 0.11 -0.04 0.89 0.96 2dk4A20 GLU 15 H 0.00 0.08 0.00 -0.55 8.60 8.14 2dk4A20 GLU 15 HA 0.00 0.14 0.44 -0.75 4.29 4.11 2dk4A20 GLU 15 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 2dk4A20 GLU 15 HB3 0.00 0.18 -0.15 -0.04 1.99 1.98 2dk4A20 GLU 15 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.21 2dk4A20 GLU 15 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 2dk4A20 LEU 16 H 0.00 0.09 0.02 -0.55 8.37 7.93 2dk4A20 LEU 16 HA 0.00 0.27 0.85 -0.75 4.35 4.71 2dk4A20 LEU 16 HB2 0.00 -0.02 0.17 -0.04 1.64 1.75 2dk4A20 LEU 16 HB3 0.00 0.02 -0.07 -0.04 1.64 1.55 2dk4A20 LEU 16 HG 0.00 0.12 -0.01 -0.04 1.64 1.72 2dk4A20 LEU 16 HD13 0.00 0.03 0.07 -0.04 0.93 0.99 2dk4A20 LEU 16 HD23 0.00 -0.04 0.02 -0.04 0.89 0.82 2dk4A20 GLU 17 H 0.00 0.05 0.10 -0.55 8.60 8.21 2dk4A20 GLU 17 HA 0.00 -0.07 0.45 -0.75 4.29 3.92 2dk4A20 GLU 17 HB2 0.00 0.07 -0.21 -0.04 2.09 1.91 2dk4A20 GLU 17 HB3 0.00 0.12 0.08 -0.04 1.99 2.15 2dk4A20 GLU 17 HG2 0.00 -0.00 0.08 -0.04 2.34 2.38 2dk4A20 GLU 17 HG3 0.00 -0.09 -0.03 -0.04 2.34 2.18 2dk4A20 LEU 18 H 0.00 -0.02 0.09 -0.55 8.37 7.90 2dk4A20 LEU 18 HA 0.00 0.24 0.50 -0.75 4.35 4.33 2dk4A20 LEU 18 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 2dk4A20 LEU 18 HB3 0.00 -0.05 0.06 -0.04 1.64 1.60 2dk4A20 LEU 18 HG 0.00 0.05 -0.12 -0.04 1.64 1.52 2dk4A20 LEU 18 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2dk4A20 LEU 18 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2dk4A20 ALA 19 H -0.00 0.16 0.02 -0.55 8.40 8.03 2dk4A20 ALA 19 HA 0.00 0.18 0.87 -0.75 4.34 4.64 2dk4A20 ALA 19 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 2dk4A20 GLU 20 H 0.00 0.21 -0.06 -0.55 8.60 8.21 2dk4A20 GLU 20 HA -0.00 0.24 0.73 -0.75 4.29 4.50 2dk4A20 GLU 20 HB2 0.00 -0.09 0.17 -0.04 2.09 2.13 2dk4A20 GLU 20 HB3 -0.00 0.10 -0.14 -0.04 1.99 1.90 2dk4A20 GLU 20 HG2 0.00 -0.04 -0.14 -0.04 2.34 2.13 2dk4A20 GLU 20 HG3 0.00 0.01 -0.09 -0.04 2.34 2.23 2dk4A20 GLU 21 H 0.01 0.17 0.07 -0.55 8.60 8.29 2dk4A20 GLU 21 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 2dk4A20 GLU 21 HB2 0.01 -0.09 -0.39 -0.04 2.09 1.58 2dk4A20 GLU 21 HB3 0.01 0.12 0.26 -0.04 1.99 2.35 2dk4A20 GLU 21 HG2 0.01 0.07 0.07 -0.04 2.34 2.45 2dk4A20 GLU 21 HG3 0.01 -0.07 0.05 -0.04 2.34 2.29 2dk4A20 LYS 22 H 0.01 0.30 -0.78 -0.55 8.42 7.39 2dk4A20 LYS 22 HA 0.03 0.03 0.22 -0.75 4.32 3.85 2dk4A20 LYS 22 HB2 0.00 -0.04 -0.25 -0.04 1.87 1.54 2dk4A20 LYS 22 HB3 0.03 0.10 -0.11 -0.04 1.79 1.77 2dk4A20 LYS 22 HG2 0.05 0.01 0.09 -0.04 1.46 1.57 2dk4A20 LYS 22 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 2dk4A20 LYS 22 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 2dk4A20 LYS 22 HD3 -0.12 -0.06 -0.05 -0.04 1.68 1.40 2dk4A20 LYS 22 HE2 -0.11 0.09 -0.29 -0.04 2.99 2.63 2dk4A20 LYS 22 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.85 2dk4A20 LEU 23 H 0.10 0.19 0.15 -0.55 8.37 8.26 2dk4A20 LEU 23 HA 0.06 0.22 0.57 -0.75 4.35 4.44 2dk4A20 LEU 23 HB2 0.06 -0.10 -0.24 -0.04 1.64 1.32 2dk4A20 LEU 23 HB3 0.04 0.06 -0.16 -0.04 1.64 1.54 2dk4A20 LEU 23 HG 0.03 0.36 0.01 -0.04 1.64 2.00 2dk4A20 LEU 23 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 2dk4A20 LEU 23 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2dk4A20 PRO 24 HA 0.12 0.02 0.56 -0.51 4.44 4.63 2dk4A20 PRO 24 HB2 0.04 0.03 0.12 -0.04 2.28 2.43 2dk4A20 PRO 24 HB3 0.09 0.01 0.09 -0.04 2.02 2.17 2dk4A20 PRO 24 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 2dk4A20 PRO 24 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 2dk4A20 PRO 24 HD2 0.03 0.13 0.10 -0.04 3.68 3.90 2dk4A20 PRO 24 HD3 0.05 0.17 0.16 -0.04 3.65 3.99 2dk4A20 MET 25 H -0.01 0.19 0.23 -0.55 8.47 8.33 2dk4A20 MET 25 HA -1.27 -0.08 0.42 -0.75 4.52 2.84 2dk4A20 MET 25 HB2 -0.30 0.00 -0.35 -0.04 2.15 1.46 2dk4A20 MET 25 HB3 -0.35 0.04 0.09 -0.04 2.03 1.77 2dk4A20 MET 25 HG2 -1.48 -0.00 0.10 -0.04 2.63 1.20 2dk4A20 MET 25 HG3 -0.94 -0.04 0.01 -0.04 2.56 1.55 2dk4A20 MET 25 HE3 -0.36 -0.02 -0.08 -0.04 2.10 1.60 2dk4A20 THR 26 H -0.20 0.04 0.07 -0.55 8.28 7.64 2dk4A20 THR 26 HA -0.08 0.26 0.78 -0.75 4.39 4.59 2dk4A20 THR 26 HB 0.01 0.03 0.04 -0.04 4.32 4.36 2dk4A20 THR 26 HG23 0.03 0.07 -0.58 -0.04 1.22 0.69 2dk4A20 LEU 27 H -0.28 0.06 0.07 -0.55 8.37 7.68 2dk4A20 LEU 27 HA -0.03 0.18 0.85 -0.75 4.35 4.61 2dk4A20 LEU 27 HB2 0.17 -0.02 -0.08 -0.04 1.64 1.67 2dk4A20 LEU 27 HB3 0.06 0.04 -0.06 -0.04 1.64 1.63 2dk4A20 LEU 27 HG 0.18 -0.24 -0.43 -0.04 1.64 1.11 2dk4A20 LEU 27 HD13 0.16 0.02 -0.10 -0.04 0.93 0.97 2dk4A20 LEU 27 HD23 0.04 0.10 -0.12 -0.04 0.89 0.87 2dk4A20 SER 28 H -0.04 0.14 0.11 -0.55 8.46 8.12 2dk4A20 SER 28 HA -0.10 0.22 0.62 -0.75 4.49 4.47 2dk4A20 SER 28 HB2 -0.03 -0.11 0.06 -0.04 3.95 3.83 2dk4A20 SER 28 HB3 -0.04 -0.01 0.15 -0.04 3.93 3.98 2dk4A20 ARG 29 H -0.04 0.20 0.17 -0.55 8.46 8.23 2dk4A20 ARG 29 HA 0.01 0.15 0.36 -0.75 4.34 4.10 2dk4A20 ARG 29 HB2 -0.01 0.02 0.20 -0.04 1.90 2.07 2dk4A20 ARG 29 HB3 -0.00 -0.04 0.14 -0.04 1.80 1.85 2dk4A20 ARG 29 HG2 0.01 0.03 -0.06 -0.04 1.67 1.61 2dk4A20 ARG 29 HG3 0.02 0.03 0.07 -0.04 1.67 1.74 2dk4A20 ARG 29 HD2 0.00 -0.01 0.02 -0.04 3.22 3.20 2dk4A20 ARG 29 HD3 0.01 0.06 -0.01 -0.04 3.22 3.24 2dk4A20 GLN 30 H -0.00 0.13 -0.09 -0.55 8.47 7.96 2dk4A20 GLN 30 HA 0.01 0.10 0.41 -0.75 4.36 4.12 2dk4A20 GLN 30 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.21 2dk4A20 GLN 30 HB3 -0.00 0.06 -0.02 -0.04 2.02 2.01 2dk4A20 GLN 30 HG2 0.00 0.06 -0.00 -0.04 2.40 2.42 2dk4A20 GLN 30 HG3 0.00 -0.00 0.06 -0.04 2.39 2.41 2dk4A20 GLN 30 HE21 0.00 0.04 -0.00 -0.04 6.97 6.96 2dk4A20 GLN 30 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 2dk4A20 GLU 31 H -0.00 -0.01 -0.30 -0.55 8.60 7.74 2dk4A20 GLU 31 HA 0.01 0.06 0.37 -0.75 4.29 3.98 2dk4A20 GLU 31 HB2 -0.00 -0.11 0.17 -0.04 2.09 2.11 2dk4A20 GLU 31 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 2dk4A20 GLU 31 HG2 0.01 0.06 0.12 -0.04 2.34 2.48 2dk4A20 GLU 31 HG3 0.03 0.05 0.08 -0.04 2.34 2.45 2dk4A20 VAL 32 H 0.03 0.45 -0.54 -0.55 8.24 7.63 2dk4A20 VAL 32 HA 0.06 0.08 0.73 -0.75 4.13 4.24 2dk4A20 VAL 32 HB 0.06 0.10 0.06 -0.04 2.12 2.30 2dk4A20 VAL 32 HG13 0.07 -0.04 -0.08 -0.04 0.97 0.88 2dk4A20 VAL 32 HG23 0.19 -0.05 -0.22 -0.04 0.95 0.84 2dk4A20 ILE 33 H 0.02 0.51 0.20 -0.55 8.25 8.43 2dk4A20 ILE 33 HA 0.02 0.06 0.48 -0.75 4.18 3.98 2dk4A20 ILE 33 HB 0.01 -0.06 0.18 -0.04 1.89 1.98 2dk4A20 ILE 33 HG12 0.02 -0.00 0.03 -0.04 1.49 1.49 2dk4A20 ILE 33 HG13 0.02 0.09 -0.01 -0.04 1.21 1.27 2dk4A20 ILE 33 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2dk4A20 ILE 33 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.64 2dk4A20 ARG 34 H 0.01 0.83 -0.03 -0.55 8.46 8.72 2dk4A20 ARG 34 HA 0.01 0.02 0.34 -0.75 4.34 3.95 2dk4A20 ARG 34 HB2 0.01 0.13 0.12 -0.04 1.90 2.13 2dk4A20 ARG 34 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 2dk4A20 ARG 34 HG2 0.01 0.02 -0.02 -0.04 1.67 1.63 2dk4A20 ARG 34 HG3 0.01 -0.00 0.02 -0.04 1.67 1.65 2dk4A20 ARG 34 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 2dk4A20 ARG 34 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.08 2dk4A20 ARG 35 H 0.01 0.25 -0.12 -0.55 8.46 8.05 2dk4A20 ARG 35 HA 0.01 0.05 0.30 -0.75 4.34 3.94 2dk4A20 ARG 35 HB2 0.01 -0.00 0.13 -0.04 1.90 2.00 2dk4A20 ARG 35 HB3 0.00 0.06 -0.04 -0.04 1.80 1.78 2dk4A20 ARG 35 HG2 0.01 0.08 0.03 -0.04 1.67 1.75 2dk4A20 ARG 35 HG3 0.01 -0.08 0.08 -0.04 1.67 1.64 2dk4A20 ARG 35 HD2 0.02 0.31 0.18 -0.04 3.22 3.69 2dk4A20 ARG 35 HD3 0.02 -0.06 0.04 -0.04 3.22 3.17 2dk4A20 LEU 36 H 0.01 0.37 -0.16 -0.55 8.37 8.04 2dk4A20 LEU 36 HA 0.01 -0.00 0.28 -0.75 4.35 3.88 2dk4A20 LEU 36 HB2 0.02 0.07 0.09 -0.04 1.64 1.77 2dk4A20 LEU 36 HB3 0.01 -0.06 -0.20 -0.04 1.64 1.36 2dk4A20 LEU 36 HG 0.01 0.09 0.15 -0.04 1.64 1.86 2dk4A20 LEU 36 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 2dk4A20 LEU 36 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 2dk4A20 ARG 37 H 0.01 0.70 -0.23 -0.55 8.46 8.38 2dk4A20 ARG 37 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 2dk4A20 ARG 37 HB2 0.01 0.22 0.33 -0.04 1.90 2.41 2dk4A20 ARG 37 HB3 0.01 -0.09 0.02 -0.04 1.80 1.70 2dk4A20 ARG 37 HG2 0.01 -0.06 0.09 -0.04 1.67 1.68 2dk4A20 ARG 37 HG3 0.01 0.07 0.12 -0.04 1.67 1.83 2dk4A20 ARG 37 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.06 2dk4A20 ARG 37 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 2dk4A20 GLU 38 H 0.01 0.80 0.14 -0.55 8.60 9.00 2dk4A20 GLU 38 HA 0.00 -0.05 0.36 -0.75 4.29 3.85 2dk4A20 GLU 38 HB2 0.00 0.04 0.12 -0.04 2.09 2.22 2dk4A20 GLU 38 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.89 2dk4A20 GLU 38 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 2dk4A20 GLU 38 HG3 0.01 -0.06 -0.09 -0.04 2.34 2.15 2dk4A20 ARG 39 H 0.00 0.99 -0.15 -0.55 8.46 8.75 2dk4A20 ARG 39 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 2dk4A20 ARG 39 HB2 0.00 0.00 -0.02 -0.04 1.90 1.85 2dk4A20 ARG 39 HB3 -0.00 -0.06 -0.05 -0.04 1.80 1.64 2dk4A20 ARG 39 HG2 0.00 -0.06 -0.08 -0.04 1.67 1.50 2dk4A20 ARG 39 HG3 0.00 -0.18 -0.44 -0.04 1.67 1.01 2dk4A20 ARG 39 HD2 -0.00 -0.06 -0.17 -0.04 3.22 2.95 2dk4A20 ARG 39 HD3 -0.00 -0.03 -0.10 -0.04 3.22 3.05 2dk4A20 GLY 40 H 0.01 0.58 -0.02 -0.55 8.43 8.45 2dk4A20 GLY 40 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 2dk4A20 GLY 40 HA3 0.00 0.07 0.83 -0.51 4.01 4.40 2dk4A20 GLU 41 H 0.01 0.64 0.13 -0.55 8.60 8.83 2dk4A20 GLU 41 HA 0.01 0.24 0.93 -0.75 4.29 4.71 2dk4A20 GLU 41 HB2 0.01 -0.09 -0.13 -0.04 2.09 1.83 2dk4A20 GLU 41 HB3 0.01 -0.01 0.04 -0.04 1.99 1.98 2dk4A20 GLU 41 HG2 0.00 0.20 -0.04 -0.04 2.34 2.46 2dk4A20 GLU 41 HG3 0.00 -0.07 -0.08 -0.04 2.34 2.15 2dk4A20 PRO 42 HA 0.02 0.08 0.51 -0.51 4.44 4.54 2dk4A20 PRO 42 HB2 0.04 -0.07 -0.21 -0.04 2.28 2.00 2dk4A20 PRO 42 HB3 0.03 0.10 0.01 -0.04 2.02 2.12 2dk4A20 PRO 42 HG2 0.03 -0.05 0.06 -0.04 2.03 2.03 2dk4A20 PRO 42 HG3 0.02 0.08 0.05 -0.04 2.03 2.15 2dk4A20 PRO 42 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 2dk4A20 PRO 42 HD3 0.01 0.23 0.19 -0.04 3.65 4.03 2dk4A20 ILE 43 H 0.02 0.22 0.17 -0.55 8.25 8.11 2dk4A20 ILE 43 HA 0.02 0.09 0.33 -0.75 4.18 3.87 2dk4A20 ILE 43 HB 0.02 -0.05 0.06 -0.04 1.89 1.87 2dk4A20 ILE 43 HG12 0.02 0.06 0.07 -0.04 1.49 1.60 2dk4A20 ILE 43 HG13 0.02 -0.11 0.04 -0.04 1.21 1.12 2dk4A20 ILE 43 HG23 0.02 0.04 0.09 -0.04 0.93 1.03 2dk4A20 ILE 43 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 2dk4A20 ARG 44 H 0.03 0.11 -0.40 -0.55 8.46 7.65 2dk4A20 ARG 44 HA 0.04 0.15 0.79 -0.75 4.34 4.56 2dk4A20 ARG 44 HB2 0.02 0.04 -0.16 -0.04 1.90 1.75 2dk4A20 ARG 44 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 2dk4A20 ARG 44 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 2dk4A20 ARG 44 HG3 0.01 -0.06 -0.36 -0.04 1.67 1.22 2dk4A20 ARG 44 HD2 0.02 -0.27 0.03 -0.04 3.22 2.96 2dk4A20 ARG 44 HD3 0.02 0.13 0.07 -0.04 3.22 3.39 2dk4A20 LEU 45 H 0.06 0.17 -0.06 -0.55 8.37 7.99 2dk4A20 LEU 45 HA 0.08 0.11 0.34 -0.75 4.35 4.13 2dk4A20 LEU 45 HB2 0.07 -0.06 0.12 -0.04 1.64 1.73 2dk4A20 LEU 45 HB3 0.10 0.01 0.09 -0.04 1.64 1.80 2dk4A20 LEU 45 HG 0.04 0.07 0.04 -0.04 1.64 1.74 2dk4A20 LEU 45 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 2dk4A20 LEU 45 HD23 0.03 0.01 -0.00 -0.04 0.89 0.90 2dk4A20 PHE 46 H 0.15 0.05 -0.10 -0.55 8.34 7.89 2dk4A20 PHE 46 HA 0.01 0.18 0.56 -0.75 4.62 4.61 2dk4A20 PHE 46 HB2 0.01 0.02 -0.31 -0.04 3.15 2.83 2dk4A20 PHE 46 HB3 0.01 -0.01 0.17 -0.04 3.06 3.18 2dk4A20 PHE 46 HD2 0.01 0.09 0.07 -0.04 7.28 7.41 2dk4A20 PHE 46 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 2dk4A20 PHE 46 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 2dk4A20 GLY 47 H -0.07 0.20 -0.03 -0.55 8.43 7.98 2dk4A20 GLY 47 HA2 -0.07 0.06 0.24 -0.51 4.01 3.73 2dk4A20 GLY 47 HA3 -0.05 0.19 0.61 -0.51 4.01 4.26 2dk4A20 GLU 48 H 0.03 -0.04 -0.14 -0.55 8.60 7.90 2dk4A20 GLU 48 HA 0.05 0.09 0.51 -0.75 4.29 4.18 2dk4A20 GLU 48 HB2 0.05 -0.14 0.09 -0.04 2.09 2.05 2dk4A20 GLU 48 HB3 0.06 0.08 -0.06 -0.04 1.99 2.03 2dk4A20 GLU 48 HG2 0.06 0.02 -0.07 -0.04 2.34 2.31 2dk4A20 GLU 48 HG3 0.07 -0.05 -0.08 -0.04 2.34 2.24 2dk4A20 THR 49 H 0.06 0.11 0.23 -0.55 8.28 8.13 2dk4A20 THR 49 HA 0.04 0.23 0.45 -0.75 4.39 4.35 2dk4A20 THR 49 HB 0.08 -0.13 0.27 -0.04 4.32 4.50 2dk4A20 THR 49 HG23 0.03 0.09 0.10 -0.04 1.22 1.40 2dk4A20 ASP 50 H 0.07 0.22 0.21 -0.55 8.40 8.34 2dk4A20 ASP 50 HA 0.05 0.20 0.51 -0.75 4.63 4.63 2dk4A20 ASP 50 HB2 0.02 0.04 0.18 -0.04 2.71 2.91 2dk4A20 ASP 50 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 2dk4A20 TYR 51 H 0.21 0.02 -0.08 -0.55 8.29 7.89 2dk4A20 TYR 51 HA 0.20 0.20 0.73 -0.75 4.56 4.94 2dk4A20 TYR 51 HB2 0.04 -0.01 0.11 -0.04 3.06 3.16 2dk4A20 TYR 51 HB3 0.07 0.05 -0.01 -0.04 2.98 3.05 2dk4A20 TYR 51 HD2 0.11 -0.03 0.02 -0.04 7.15 7.21 2dk4A20 TYR 51 HE2 0.11 0.05 0.01 -0.04 6.85 6.98 2dk4A20 ASP 52 H 0.18 -0.05 -0.20 -0.55 8.40 7.79 2dk4A20 ASP 52 HA 0.15 0.17 0.41 -0.75 4.63 4.60 2dk4A20 ASP 52 HB2 0.09 -0.20 0.20 -0.04 2.71 2.75 2dk4A20 ASP 52 HB3 0.08 0.05 -0.01 -0.04 2.70 2.77 2dk4A20 ALA 53 H 0.11 0.45 -0.28 -0.55 8.40 8.13 2dk4A20 ALA 53 HA 0.06 0.10 0.43 -0.75 4.34 4.17 2dk4A20 ALA 53 HB3 0.06 0.10 0.04 -0.04 1.41 1.57 2dk4A20 PHE 54 H 0.22 0.01 -0.71 -0.55 8.34 7.31 2dk4A20 PHE 54 HA -0.02 0.08 0.47 -0.75 4.62 4.39 2dk4A20 PHE 54 HB2 -0.09 0.18 0.20 -0.04 3.15 3.40 2dk4A20 PHE 54 HB3 -0.08 -0.06 0.31 -0.04 3.06 3.18 2dk4A20 PHE 54 HD2 -0.25 0.02 0.08 -0.04 7.28 7.10 2dk4A20 PHE 54 HE2 -0.13 0.02 0.07 -0.04 7.38 7.30 2dk4A20 PHE 54 HZ -0.08 0.14 0.09 -0.04 7.32 7.43 2dk4A20 GLN 55 H 0.12 0.63 0.08 -0.55 8.47 8.76 2dk4A20 GLN 55 HA -0.60 -0.01 0.29 -0.75 4.36 3.29 2dk4A20 GLN 55 HB2 0.07 0.06 0.08 -0.04 2.15 2.31 2dk4A20 GLN 55 HB3 -0.01 0.01 0.03 -0.04 2.02 2.00 2dk4A20 GLN 55 HG2 0.47 -0.02 0.19 -0.04 2.40 3.00 2dk4A20 GLN 55 HG3 0.38 -0.04 0.03 -0.04 2.39 2.72 2dk4A20 GLN 55 HE21 0.22 -0.01 0.00 -0.04 6.97 7.14 2dk4A20 GLN 55 HE22 0.22 0.02 -0.00 -0.04 7.69 7.89 2dk4A20 ARG 56 H -0.04 0.13 -1.01 -0.55 8.46 6.99 2dk4A20 ARG 56 HA -0.04 0.05 0.39 -0.75 4.34 3.98 2dk4A20 ARG 56 HB2 0.01 0.14 0.09 -0.04 1.90 2.10 2dk4A20 ARG 56 HB3 -0.00 0.12 0.10 -0.04 1.80 1.98 2dk4A20 ARG 56 HG2 -0.01 0.01 -0.09 -0.04 1.67 1.55 2dk4A20 ARG 56 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 2dk4A20 ARG 56 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 2dk4A20 ARG 56 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2dk4A20 LEU 57 H -0.05 0.46 0.12 -0.55 8.37 8.35 2dk4A20 LEU 57 HA -0.04 0.03 0.50 -0.75 4.35 4.10 2dk4A20 LEU 57 HB2 0.00 0.07 0.20 -0.04 1.64 1.87 2dk4A20 LEU 57 HB3 -0.00 0.02 0.27 -0.04 1.64 1.89 2dk4A20 LEU 57 HG 0.02 0.05 0.14 -0.04 1.64 1.81 2dk4A20 LEU 57 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 2dk4A20 LEU 57 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 2dk4A20 ARG 58 H -0.31 0.74 -0.02 -0.55 8.46 8.32 2dk4A20 ARG 58 HA -0.14 -0.00 0.25 -0.75 4.34 3.69 2dk4A20 ARG 58 HB2 -1.08 0.03 -0.16 -0.04 1.90 0.64 2dk4A20 ARG 58 HB3 -0.43 0.07 -0.13 -0.04 1.80 1.27 2dk4A20 ARG 58 HG2 -0.11 -0.06 -0.01 -0.04 1.67 1.46 2dk4A20 ARG 58 HG3 -0.44 -0.05 0.00 -0.04 1.67 1.14 2dk4A20 ARG 58 HD2 0.02 -0.08 0.01 -0.04 3.22 3.13 2dk4A20 ARG 58 HD3 -0.10 0.07 0.07 -0.04 3.22 3.22 2dk4A20 LYS 59 H -0.14 0.25 -1.06 -0.55 8.42 6.92 2dk4A20 LYS 59 HA -0.07 0.08 0.75 -0.75 4.32 4.32 2dk4A20 LYS 59 HB2 -0.09 0.31 0.18 -0.04 1.87 2.23 2dk4A20 LYS 59 HB3 -0.05 0.01 0.07 -0.04 1.79 1.78 2dk4A20 LYS 59 HG2 -0.04 -0.04 0.10 -0.04 1.46 1.45 2dk4A20 LYS 59 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 2dk4A20 LYS 59 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 2dk4A20 LYS 59 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2dk4A20 LYS 59 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 2dk4A20 LYS 59 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2dk4A20 ILE 60 H -0.06 0.35 0.21 -0.55 8.25 8.20 2dk4A20 ILE 60 HA -0.02 -0.02 0.47 -0.75 4.18 3.86 2dk4A20 ILE 60 HB -0.03 -0.02 0.26 -0.04 1.89 2.07 2dk4A20 ILE 60 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.42 2dk4A20 ILE 60 HG13 -0.03 0.25 0.01 -0.04 1.21 1.40 2dk4A20 ILE 60 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2dk4A20 ILE 60 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.74 2dk4A20 GLU 61 H -0.04 0.67 -0.08 -0.55 8.60 8.60 2dk4A20 GLU 61 HA -0.01 0.15 0.16 -0.75 4.29 3.83 2dk4A20 GLU 61 HB2 -0.03 0.06 -0.08 -0.04 2.09 2.00 2dk4A20 GLU 61 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.88 2dk4A20 GLU 61 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.23 2dk4A20 GLU 61 HG3 -0.00 -0.09 -0.08 -0.04 2.34 2.13 2dk4A20 ILE 62 H -0.03 0.16 -0.86 -0.55 8.25 6.97 2dk4A20 ILE 62 HA -0.01 0.02 0.43 -0.75 4.18 3.86 2dk4A20 ILE 62 HB -0.02 0.18 0.22 -0.04 1.89 2.22 2dk4A20 ILE 62 HG12 -0.02 0.01 0.03 -0.04 1.49 1.47 2dk4A20 ILE 62 HG13 -0.03 0.09 0.08 -0.04 1.21 1.30 2dk4A20 ILE 62 HG23 -0.01 0.01 0.09 -0.04 0.93 0.97 2dk4A20 ILE 62 HD13 -0.03 -0.04 0.10 -0.04 0.88 0.87 2dk4A20 LEU 63 H -0.02 0.31 0.03 -0.55 8.37 8.15 2dk4A20 LEU 63 HA -0.01 -0.09 0.37 -0.75 4.35 3.87 2dk4A20 LEU 63 HB2 -0.01 0.09 0.22 -0.04 1.64 1.89 2dk4A20 LEU 63 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 2dk4A20 LEU 63 HG -0.01 0.07 0.10 -0.04 1.64 1.76 2dk4A20 LEU 63 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.86 2dk4A20 LEU 63 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2dk4A20 THR 64 H -0.01 0.50 -0.15 -0.55 8.28 8.07 2dk4A20 THR 64 HA -0.00 0.19 0.88 -0.75 4.39 4.70 2dk4A20 THR 64 HB -0.00 -0.03 0.04 -0.04 4.32 4.28 2dk4A20 THR 64 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 2dk4A20 PRO 65 HA -0.00 0.10 0.61 -0.51 4.44 4.63 2dk4A20 PRO 65 HB2 -0.00 -0.09 -0.01 -0.04 2.28 2.13 2dk4A20 PRO 65 HB3 -0.00 0.06 0.11 -0.04 2.02 2.14 2dk4A20 PRO 65 HG2 -0.00 -0.08 0.08 -0.04 2.03 1.99 2dk4A20 PRO 65 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 2dk4A20 PRO 65 HD2 -0.00 0.02 0.19 -0.04 3.68 3.84 2dk4A20 PRO 65 HD3 -0.01 0.47 -0.24 -0.04 3.65 3.83 2dk4A20 GLU 66 H -0.00 0.30 0.02 -0.55 8.60 8.37 2dk4A20 GLU 66 HA -0.00 0.13 0.70 -0.75 4.29 4.37 2dk4A20 GLU 66 HB2 0.00 0.01 -0.21 -0.04 2.09 1.85 2dk4A20 GLU 66 HB3 -0.00 0.12 -0.12 -0.04 1.99 1.94 2dk4A20 GLU 66 HG2 0.00 -0.09 0.03 -0.04 2.34 2.24 2dk4A20 GLU 66 HG3 0.00 -0.03 0.16 -0.04 2.34 2.43 2dk4A20 VAL 67 H 0.00 0.07 0.09 -0.55 8.24 7.85 2dk4A20 VAL 67 HA -0.00 0.18 0.50 -0.75 4.13 4.06 2dk4A20 VAL 67 HB 0.00 0.04 0.05 -0.04 2.12 2.17 2dk4A20 VAL 67 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 2dk4A20 VAL 67 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 2dk4A20 ASN 68 H 0.00 -0.05 -0.02 -0.55 8.53 7.92 2dk4A20 ASN 68 HA 0.00 0.00 0.35 -0.75 4.76 4.36 2dk4A20 ASN 68 HB2 0.00 -0.12 0.12 -0.04 2.88 2.84 2dk4A20 ASN 68 HB3 0.00 0.08 -0.03 -0.04 2.79 2.80 2dk4A20 ASN 68 HD21 0.00 -0.11 0.09 -0.04 7.03 6.97 2dk4A20 ASN 68 HD22 0.00 0.12 0.07 -0.04 7.74 7.89 2dk4A20 LYS 69 H -0.00 0.04 0.20 -0.55 8.42 8.11 2dk4A20 LYS 69 HA -0.00 0.02 0.33 -0.75 4.32 3.92 2dk4A20 LYS 69 HB2 -0.00 -0.03 0.18 -0.04 1.87 1.98 2dk4A20 LYS 69 HB3 -0.00 -0.00 0.08 -0.04 1.79 1.82 2dk4A20 LYS 69 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.45 2dk4A20 LYS 69 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2dk4A20 LYS 69 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 2dk4A20 LYS 69 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 2dk4A20 LYS 69 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2dk4A20 LYS 69 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 2dk4A20 GLY 70 H -0.00 0.04 0.01 -0.55 8.43 7.93 2dk4A20 GLY 70 HA2 -0.00 0.20 0.85 -0.51 4.01 4.56 2dk4A20 GLY 70 HA3 -0.00 -0.05 0.38 -0.51 4.01 3.83 2dk4A20 SER 71 H -0.00 0.10 0.16 -0.55 8.46 8.17 2dk4A20 SER 71 HA -0.00 0.18 0.88 -0.75 4.49 4.80 2dk4A20 SER 71 HB2 -0.00 -0.06 0.11 -0.04 3.95 3.96 2dk4A20 SER 71 HB3 -0.00 0.09 0.09 -0.04 3.93 4.07 2dk4A20 GLY 72 H -0.00 0.13 0.17 -0.55 8.43 8.19 2dk4A20 GLY 72 HA2 -0.00 0.02 0.35 -0.51 4.01 3.86 2dk4A20 GLY 72 HA3 -0.00 0.14 0.59 -0.51 4.01 4.23 2dk4A20 PRO 73 HA -0.00 0.19 0.61 -0.51 4.44 4.73 2dk4A20 PRO 73 HB2 -0.00 -0.10 0.08 -0.04 2.28 2.21 2dk4A20 PRO 73 HB3 -0.00 0.47 0.29 -0.04 2.02 2.74 2dk4A20 PRO 73 HG2 -0.00 -0.04 0.05 -0.04 2.03 1.99 2dk4A20 PRO 73 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 2dk4A20 PRO 73 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 2dk4A20 PRO 73 HD3 -0.00 0.09 0.21 -0.04 3.65 3.91 2dk4A20 SER 74 H -0.00 0.30 0.09 -0.55 8.46 8.29 2dk4A20 SER 74 HA -0.00 0.22 1.01 -0.75 4.49 4.96 2dk4A20 SER 74 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.92 2dk4A20 SER 74 HB3 -0.00 0.03 0.19 -0.04 3.93 4.11 2dk4A20 SER 75 H -0.00 0.35 0.05 -0.55 8.46 8.32 2dk4A20 SER 75 HA -0.00 0.15 0.70 -0.75 4.49 4.58 2dk4A20 SER 75 HB2 -0.01 -0.10 0.06 -0.04 3.95 3.87 2dk4A20 SER 75 HB3 -0.01 0.11 -0.09 -0.04 3.93 3.90 2dk4A20 GLY 76 H -0.00 0.10 0.05 -0.55 8.43 8.03 2dk4A20 GLY 76 HA2 -0.00 0.07 0.15 -0.51 4.01 3.72 2dk4A20 GLY 76 HA3 -0.00 0.22 0.54 -0.51 4.01 4.26