============================================================================= 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 4.503 -13.798 6.502 -99.200 -91.000 TYR 51 0.840 -0.034 -8.497 -10.768 -99.200 -91.000 PHE 54 1.000 1.176 -2.337 -9.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk4A19 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 2dk4A19 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.60 2dk4A19 SER 2 H 0.00 0.16 -0.02 -0.55 8.46 8.06 2dk4A19 SER 2 HA 0.00 -0.04 0.44 -0.75 4.49 4.14 2dk4A19 SER 2 HB2 0.00 0.21 -0.28 -0.04 3.95 3.84 2dk4A19 SER 2 HB3 0.00 -0.01 0.00 -0.04 3.93 3.88 2dk4A19 SER 3 H 0.00 0.01 0.10 -0.55 8.46 8.02 2dk4A19 SER 3 HA 0.00 0.27 1.05 -0.75 4.49 5.06 2dk4A19 SER 3 HB2 0.00 -0.09 0.09 -0.04 3.95 3.91 2dk4A19 SER 3 HB3 0.00 0.08 -0.07 -0.04 3.93 3.89 2dk4A19 GLY 4 H 0.00 -0.01 0.11 -0.55 8.43 7.98 2dk4A19 GLY 4 HA2 0.00 -0.05 0.42 -0.51 4.01 3.87 2dk4A19 GLY 4 HA3 0.00 0.12 0.41 -0.51 4.01 4.03 2dk4A19 SER 5 H 0.00 0.15 0.07 -0.55 8.46 8.13 2dk4A19 SER 5 HA 0.00 0.08 0.42 -0.75 4.49 4.24 2dk4A19 SER 5 HB2 0.00 0.00 0.01 -0.04 3.95 3.92 2dk4A19 SER 5 HB3 0.00 0.31 0.07 -0.04 3.93 4.27 2dk4A19 SER 6 H 0.00 0.33 0.16 -0.55 8.46 8.41 2dk4A19 SER 6 HA 0.00 0.05 0.45 -0.75 4.49 4.24 2dk4A19 SER 6 HB2 0.00 0.17 -0.02 -0.04 3.95 4.06 2dk4A19 SER 6 HB3 0.00 -0.03 -0.07 -0.04 3.93 3.79 2dk4A19 GLY 7 H 0.00 0.09 0.06 -0.55 8.43 8.04 2dk4A19 GLY 7 HA2 0.00 -0.03 0.39 -0.51 4.01 3.86 2dk4A19 GLY 7 HA3 0.00 0.21 0.80 -0.51 4.01 4.51 2dk4A19 THR 8 H 0.00 0.15 0.01 -0.55 8.28 7.89 2dk4A19 THR 8 HA 0.00 0.06 0.45 -0.75 4.39 4.15 2dk4A19 THR 8 HB 0.00 0.25 -0.08 -0.04 4.32 4.45 2dk4A19 THR 8 HG23 0.00 -0.02 0.00 -0.04 1.22 1.16 2dk4A19 SER 9 H 0.00 0.31 0.14 -0.55 8.46 8.37 2dk4A19 SER 9 HA 0.00 0.09 0.47 -0.75 4.49 4.30 2dk4A19 SER 9 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2dk4A19 SER 9 HB3 0.00 0.16 -0.09 -0.04 3.93 3.96 2dk4A19 SER 10 H 0.00 0.24 0.07 -0.55 8.46 8.22 2dk4A19 SER 10 HA 0.00 0.03 0.40 -0.75 4.49 4.17 2dk4A19 SER 10 HB2 0.00 0.23 0.21 -0.04 3.95 4.35 2dk4A19 SER 10 HB3 0.00 -0.05 -0.12 -0.04 3.93 3.72 2dk4A19 ASN 11 H 0.00 0.17 -0.04 -0.55 8.53 8.11 2dk4A19 ASN 11 HA 0.00 0.05 0.42 -0.75 4.76 4.48 2dk4A19 ASN 11 HB2 0.00 0.22 0.10 -0.04 2.88 3.16 2dk4A19 ASN 11 HB3 0.00 -0.03 0.00 -0.04 2.79 2.73 2dk4A19 ASN 11 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 2dk4A19 ASN 11 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 2dk4A19 PRO 12 HA 0.00 0.12 0.62 -0.51 4.44 4.67 2dk4A19 PRO 12 HB2 0.00 0.16 0.05 -0.04 2.28 2.45 2dk4A19 PRO 12 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 2dk4A19 PRO 12 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 2dk4A19 PRO 12 HG3 0.00 0.04 0.09 -0.04 2.03 2.11 2dk4A19 PRO 12 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 2dk4A19 PRO 12 HD3 0.00 0.07 0.14 -0.04 3.65 3.82 2dk4A19 VAL 13 H 0.00 -0.02 0.03 -0.55 8.24 7.70 2dk4A19 VAL 13 HA 0.00 -0.06 0.32 -0.75 4.13 3.64 2dk4A19 VAL 13 HB 0.00 -0.07 -0.18 -0.04 2.12 1.82 2dk4A19 VAL 13 HG13 0.00 0.06 -0.19 -0.04 0.97 0.80 2dk4A19 VAL 13 HG23 0.00 0.02 0.07 -0.04 0.95 0.99 2dk4A19 LEU 14 H 0.00 0.02 0.08 -0.55 8.37 7.92 2dk4A19 LEU 14 HA 0.00 0.30 0.89 -0.75 4.35 4.79 2dk4A19 LEU 14 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 2dk4A19 LEU 14 HB3 0.00 0.04 0.17 -0.04 1.64 1.81 2dk4A19 LEU 14 HG 0.00 -0.02 -0.62 -0.04 1.64 0.97 2dk4A19 LEU 14 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2dk4A19 LEU 14 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2dk4A19 GLU 15 H 0.00 0.19 0.12 -0.55 8.60 8.37 2dk4A19 GLU 15 HA 0.00 -0.04 0.42 -0.75 4.29 3.91 2dk4A19 GLU 15 HB2 0.00 0.11 -0.41 -0.04 2.09 1.75 2dk4A19 GLU 15 HB3 0.00 0.03 -0.06 -0.04 1.99 1.93 2dk4A19 GLU 15 HG2 0.00 -0.10 0.12 -0.04 2.34 2.32 2dk4A19 GLU 15 HG3 0.00 0.07 0.22 -0.04 2.34 2.58 2dk4A19 LEU 16 H 0.00 0.11 0.05 -0.55 8.37 7.98 2dk4A19 LEU 16 HA 0.00 0.23 0.83 -0.75 4.35 4.66 2dk4A19 LEU 16 HB2 0.00 -0.02 0.18 -0.04 1.64 1.76 2dk4A19 LEU 16 HB3 0.00 0.02 -0.08 -0.04 1.64 1.54 2dk4A19 LEU 16 HG 0.00 0.10 0.00 -0.04 1.64 1.70 2dk4A19 LEU 16 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 2dk4A19 LEU 16 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2dk4A19 GLU 17 H 0.00 0.09 0.11 -0.55 8.60 8.25 2dk4A19 GLU 17 HA 0.00 0.00 0.43 -0.75 4.29 3.97 2dk4A19 GLU 17 HB2 0.00 0.06 -0.17 -0.04 2.09 1.94 2dk4A19 GLU 17 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 2dk4A19 GLU 17 HG2 0.00 0.04 0.05 -0.04 2.34 2.38 2dk4A19 GLU 17 HG3 0.00 -0.07 0.04 -0.04 2.34 2.28 2dk4A19 LEU 18 H 0.00 0.17 0.13 -0.55 8.37 8.13 2dk4A19 LEU 18 HA 0.00 0.23 0.88 -0.75 4.35 4.71 2dk4A19 LEU 18 HB2 0.00 -0.03 -0.19 -0.04 1.64 1.38 2dk4A19 LEU 18 HB3 0.00 0.02 -0.07 -0.04 1.64 1.56 2dk4A19 LEU 18 HG 0.01 0.08 0.04 -0.04 1.64 1.72 2dk4A19 LEU 18 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 2dk4A19 LEU 18 HD23 0.01 -0.04 -0.02 -0.04 0.89 0.79 2dk4A19 ALA 19 H 0.01 0.18 -0.04 -0.55 8.40 8.00 2dk4A19 ALA 19 HA 0.00 0.07 0.44 -0.75 4.34 4.11 2dk4A19 ALA 19 HB3 0.01 0.07 0.02 -0.04 1.41 1.46 2dk4A19 GLU 20 H 0.01 0.24 0.03 -0.55 8.60 8.34 2dk4A19 GLU 20 HA 0.02 0.21 0.96 -0.75 4.29 4.73 2dk4A19 GLU 20 HB2 0.02 -0.03 0.07 -0.04 2.09 2.10 2dk4A19 GLU 20 HB3 0.03 0.06 0.22 -0.04 1.99 2.26 2dk4A19 GLU 20 HG2 0.04 0.01 0.08 -0.04 2.34 2.43 2dk4A19 GLU 20 HG3 0.05 0.06 0.12 -0.04 2.34 2.53 2dk4A19 GLU 21 H 0.02 0.20 -0.42 -0.55 8.60 7.86 2dk4A19 GLU 21 HA 0.04 0.24 0.77 -0.75 4.29 4.58 2dk4A19 GLU 21 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 2dk4A19 GLU 21 HB3 0.02 0.01 0.18 -0.04 1.99 2.15 2dk4A19 GLU 21 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.30 2dk4A19 GLU 21 HG3 -0.00 0.01 -0.20 -0.04 2.34 2.11 2dk4A19 LYS 22 H 0.05 0.15 -0.57 -0.55 8.42 7.49 2dk4A19 LYS 22 HA 0.06 0.20 0.85 -0.75 4.32 4.67 2dk4A19 LYS 22 HB2 0.03 -0.04 -0.09 -0.04 1.87 1.73 2dk4A19 LYS 22 HB3 0.03 -0.00 0.02 -0.04 1.79 1.80 2dk4A19 LYS 22 HG2 0.03 -0.09 0.10 -0.04 1.46 1.46 2dk4A19 LYS 22 HG3 0.03 0.12 0.06 -0.04 1.46 1.64 2dk4A19 LYS 22 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 2dk4A19 LYS 22 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 2dk4A19 LYS 22 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2dk4A19 LYS 22 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2dk4A19 LEU 23 H 0.04 0.02 0.10 -0.55 8.37 7.99 2dk4A19 LEU 23 HA 0.03 -0.03 0.36 -0.75 4.35 3.96 2dk4A19 LEU 23 HB2 0.04 -0.08 -0.47 -0.04 1.64 1.09 2dk4A19 LEU 23 HB3 0.03 0.17 0.09 -0.04 1.64 1.89 2dk4A19 LEU 23 HG 0.01 -0.02 0.10 -0.04 1.64 1.69 2dk4A19 LEU 23 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2dk4A19 LEU 23 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2dk4A19 PRO 24 HA -0.00 0.10 0.43 -0.51 4.44 4.45 2dk4A19 PRO 24 HB2 -0.10 0.02 0.06 -0.04 2.28 2.23 2dk4A19 PRO 24 HB3 -0.03 0.01 0.08 -0.04 2.02 2.03 2dk4A19 PRO 24 HG2 -0.04 0.08 -0.03 -0.04 2.03 2.00 2dk4A19 PRO 24 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 2dk4A19 PRO 24 HD2 -0.01 0.14 0.12 -0.04 3.68 3.89 2dk4A19 PRO 24 HD3 0.01 0.06 0.17 -0.04 3.65 3.85 2dk4A19 MET 25 H -0.27 0.05 0.06 -0.55 8.47 7.77 2dk4A19 MET 25 HA -0.80 0.05 0.33 -0.75 4.52 3.35 2dk4A19 MET 25 HB2 -0.43 -0.05 0.12 -0.04 2.15 1.75 2dk4A19 MET 25 HB3 -0.47 -0.00 -0.07 -0.04 2.03 1.45 2dk4A19 MET 25 HG2 -1.78 0.10 -0.02 -0.04 2.63 0.89 2dk4A19 MET 25 HG3 -0.90 -0.04 -0.01 -0.04 2.56 1.57 2dk4A19 MET 25 HE3 -0.30 -0.04 -0.10 -0.04 2.10 1.63 2dk4A19 THR 26 H -0.21 0.16 0.23 -0.55 8.28 7.91 2dk4A19 THR 26 HA -0.08 0.11 0.60 -0.75 4.39 4.26 2dk4A19 THR 26 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 2dk4A19 THR 26 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 2dk4A19 LEU 27 H 0.02 0.11 0.04 -0.55 8.37 7.99 2dk4A19 LEU 27 HA 0.01 0.13 0.84 -0.75 4.35 4.57 2dk4A19 LEU 27 HB2 0.39 0.01 0.06 -0.04 1.64 2.06 2dk4A19 LEU 27 HB3 0.12 0.03 -0.09 -0.04 1.64 1.67 2dk4A19 LEU 27 HG 0.25 -0.10 -0.01 -0.04 1.64 1.74 2dk4A19 LEU 27 HD13 0.13 0.03 -0.01 -0.04 0.93 1.04 2dk4A19 LEU 27 HD23 0.06 0.02 -0.09 -0.04 0.89 0.85 2dk4A19 SER 28 H -0.05 0.18 0.09 -0.55 8.46 8.13 2dk4A19 SER 28 HA -0.16 0.15 0.33 -0.75 4.49 4.05 2dk4A19 SER 28 HB2 -0.04 -0.10 0.06 -0.04 3.95 3.83 2dk4A19 SER 28 HB3 -0.06 -0.07 0.13 -0.04 3.93 3.90 2dk4A19 ARG 29 H -0.05 0.16 0.15 -0.55 8.46 8.18 2dk4A19 ARG 29 HA 0.03 0.17 0.35 -0.75 4.34 4.14 2dk4A19 ARG 29 HB2 0.01 0.08 0.01 -0.04 1.90 1.95 2dk4A19 ARG 29 HB3 0.00 0.04 0.16 -0.04 1.80 1.96 2dk4A19 ARG 29 HG2 -0.02 0.09 0.11 -0.04 1.67 1.81 2dk4A19 ARG 29 HG3 -0.02 -0.18 0.16 -0.04 1.67 1.59 2dk4A19 ARG 29 HD2 -0.00 0.06 0.01 -0.04 3.22 3.25 2dk4A19 ARG 29 HD3 -0.01 0.09 0.03 -0.04 3.22 3.29 2dk4A19 GLN 30 H -0.00 0.13 -0.09 -0.55 8.47 7.96 2dk4A19 GLN 30 HA 0.01 0.08 0.37 -0.75 4.36 4.07 2dk4A19 GLN 30 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 2dk4A19 GLN 30 HB3 -0.00 0.05 -0.03 -0.04 2.02 2.01 2dk4A19 GLN 30 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 2dk4A19 GLN 30 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 2dk4A19 GLN 30 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 2dk4A19 GLN 30 HE22 0.00 0.05 -0.05 -0.04 7.69 7.65 2dk4A19 GLU 31 H 0.01 0.02 -0.41 -0.55 8.60 7.67 2dk4A19 GLU 31 HA 0.02 0.04 0.35 -0.75 4.29 3.95 2dk4A19 GLU 31 HB2 0.01 -0.13 0.12 -0.04 2.09 2.05 2dk4A19 GLU 31 HB3 0.04 0.05 -0.10 -0.04 1.99 1.94 2dk4A19 GLU 31 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 2dk4A19 GLU 31 HG3 0.05 0.05 0.05 -0.04 2.34 2.45 2dk4A19 VAL 32 H 0.05 0.51 -0.48 -0.55 8.24 7.78 2dk4A19 VAL 32 HA 0.07 0.09 0.74 -0.75 4.13 4.28 2dk4A19 VAL 32 HB 0.10 0.07 0.07 -0.04 2.12 2.32 2dk4A19 VAL 32 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 2dk4A19 VAL 32 HG23 0.28 -0.01 -0.09 -0.04 0.95 1.09 2dk4A19 ILE 33 H 0.03 0.57 0.18 -0.55 8.25 8.49 2dk4A19 ILE 33 HA 0.02 0.03 0.45 -0.75 4.18 3.93 2dk4A19 ILE 33 HB 0.02 -0.04 0.13 -0.04 1.89 1.96 2dk4A19 ILE 33 HG12 0.02 -0.02 -0.02 -0.04 1.49 1.42 2dk4A19 ILE 33 HG13 0.03 0.06 -0.06 -0.04 1.21 1.20 2dk4A19 ILE 33 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 2dk4A19 ILE 33 HD13 0.01 -0.06 -0.31 -0.04 0.88 0.48 2dk4A19 ARG 34 H 0.02 0.77 -0.09 -0.55 8.46 8.61 2dk4A19 ARG 34 HA 0.01 0.01 0.32 -0.75 4.34 3.93 2dk4A19 ARG 34 HB2 0.01 0.05 0.08 -0.04 1.90 2.00 2dk4A19 ARG 34 HB3 0.02 -0.02 0.09 -0.04 1.80 1.84 2dk4A19 ARG 34 HG2 0.01 0.03 -0.20 -0.04 1.67 1.47 2dk4A19 ARG 34 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 2dk4A19 ARG 34 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2dk4A19 ARG 34 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 2dk4A19 ARG 35 H 0.02 0.25 -0.16 -0.55 8.46 8.01 2dk4A19 ARG 35 HA 0.01 0.05 0.29 -0.75 4.34 3.94 2dk4A19 ARG 35 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 2dk4A19 ARG 35 HB3 0.01 0.03 -0.05 -0.04 1.80 1.75 2dk4A19 ARG 35 HG2 0.01 0.05 0.01 -0.04 1.67 1.71 2dk4A19 ARG 35 HG3 0.02 -0.07 0.05 -0.04 1.67 1.62 2dk4A19 ARG 35 HD2 0.03 0.32 0.17 -0.04 3.22 3.70 2dk4A19 ARG 35 HD3 0.03 -0.05 0.05 -0.04 3.22 3.20 2dk4A19 LEU 36 H 0.02 0.43 -0.16 -0.55 8.37 8.11 2dk4A19 LEU 36 HA 0.01 -0.03 0.28 -0.75 4.35 3.85 2dk4A19 LEU 36 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 2dk4A19 LEU 36 HB3 0.01 -0.01 -0.24 -0.04 1.64 1.37 2dk4A19 LEU 36 HG 0.02 0.11 0.13 -0.04 1.64 1.86 2dk4A19 LEU 36 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 2dk4A19 LEU 36 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.77 2dk4A19 ARG 37 H 0.01 0.63 -0.11 -0.55 8.46 8.44 2dk4A19 ARG 37 HA 0.01 0.03 0.35 -0.75 4.34 3.97 2dk4A19 ARG 37 HB2 0.01 0.26 0.25 -0.04 1.90 2.38 2dk4A19 ARG 37 HB3 0.01 -0.07 -0.01 -0.04 1.80 1.69 2dk4A19 ARG 37 HG2 0.01 -0.05 0.08 -0.04 1.67 1.67 2dk4A19 ARG 37 HG3 0.01 0.01 0.11 -0.04 1.67 1.76 2dk4A19 ARG 37 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.09 2dk4A19 ARG 37 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2dk4A19 GLU 38 H 0.01 0.70 -0.06 -0.55 8.60 8.71 2dk4A19 GLU 38 HA 0.01 -0.06 0.39 -0.75 4.29 3.87 2dk4A19 GLU 38 HB2 0.01 0.11 0.19 -0.04 2.09 2.36 2dk4A19 GLU 38 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.89 2dk4A19 GLU 38 HG2 0.01 -0.05 0.04 -0.04 2.34 2.29 2dk4A19 GLU 38 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.21 2dk4A19 ARG 39 H 0.01 0.70 -0.14 -0.55 8.46 8.47 2dk4A19 ARG 39 HA 0.00 0.02 0.51 -0.75 4.34 4.12 2dk4A19 ARG 39 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 2dk4A19 ARG 39 HB3 0.00 -0.08 0.08 -0.04 1.80 1.76 2dk4A19 ARG 39 HG2 0.00 0.00 -0.07 -0.04 1.67 1.57 2dk4A19 ARG 39 HG3 0.00 -0.13 -0.39 -0.04 1.67 1.11 2dk4A19 ARG 39 HD2 0.00 -0.07 -0.15 -0.04 3.22 2.96 2dk4A19 ARG 39 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 2dk4A19 GLY 40 H 0.01 0.50 -0.28 -0.55 8.43 8.11 2dk4A19 GLY 40 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 2dk4A19 GLY 40 HA3 0.01 0.03 0.61 -0.51 4.01 4.14 2dk4A19 GLU 41 H 0.01 0.38 -0.17 -0.55 8.60 8.27 2dk4A19 GLU 41 HA 0.01 0.14 0.51 -0.75 4.29 4.20 2dk4A19 GLU 41 HB2 0.01 -0.11 -0.12 -0.04 2.09 1.83 2dk4A19 GLU 41 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.94 2dk4A19 GLU 41 HG2 0.01 0.07 -0.29 -0.04 2.34 2.08 2dk4A19 GLU 41 HG3 0.00 -0.03 -0.06 -0.04 2.34 2.22 2dk4A19 PRO 42 HA 0.01 0.07 0.49 -0.51 4.44 4.50 2dk4A19 PRO 42 HB2 0.03 -0.02 -0.25 -0.04 2.28 1.99 2dk4A19 PRO 42 HB3 0.02 0.08 0.02 -0.04 2.02 2.10 2dk4A19 PRO 42 HG2 0.03 -0.05 0.02 -0.04 2.03 1.99 2dk4A19 PRO 42 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 2dk4A19 PRO 42 HD2 0.02 0.06 0.11 -0.04 3.68 3.82 2dk4A19 PRO 42 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 2dk4A19 ILE 43 H 0.01 0.20 0.13 -0.55 8.25 8.05 2dk4A19 ILE 43 HA 0.02 0.08 0.27 -0.75 4.18 3.80 2dk4A19 ILE 43 HB 0.02 -0.05 0.03 -0.04 1.89 1.84 2dk4A19 ILE 43 HG12 0.01 0.03 0.08 -0.04 1.49 1.57 2dk4A19 ILE 43 HG13 0.01 0.02 -0.10 -0.04 1.21 1.09 2dk4A19 ILE 43 HG23 0.01 0.03 0.08 -0.04 0.93 1.02 2dk4A19 ILE 43 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2dk4A19 ARG 44 H 0.01 0.12 -0.39 -0.55 8.46 7.65 2dk4A19 ARG 44 HA 0.03 0.16 0.83 -0.75 4.34 4.60 2dk4A19 ARG 44 HB2 0.00 -0.00 -0.19 -0.04 1.90 1.67 2dk4A19 ARG 44 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 2dk4A19 ARG 44 HG2 -0.03 -0.01 -0.12 -0.04 1.67 1.46 2dk4A19 ARG 44 HG3 -0.02 -0.04 -0.42 -0.04 1.67 1.15 2dk4A19 ARG 44 HD2 0.02 -0.17 -0.05 -0.04 3.22 2.98 2dk4A19 ARG 44 HD3 0.02 0.06 0.00 -0.04 3.22 3.26 2dk4A19 LEU 45 H 0.05 0.12 -0.03 -0.55 8.37 7.96 2dk4A19 LEU 45 HA 0.06 0.15 0.49 -0.75 4.35 4.30 2dk4A19 LEU 45 HB2 0.07 -0.09 0.15 -0.04 1.64 1.73 2dk4A19 LEU 45 HB3 0.10 0.04 0.06 -0.04 1.64 1.80 2dk4A19 LEU 45 HG 0.05 0.03 0.02 -0.04 1.64 1.70 2dk4A19 LEU 45 HD13 0.03 0.03 -0.04 -0.04 0.93 0.91 2dk4A19 LEU 45 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 2dk4A19 PHE 46 H 0.14 0.01 -0.02 -0.55 8.34 7.92 2dk4A19 PHE 46 HA 0.01 0.11 0.43 -0.75 4.62 4.41 2dk4A19 PHE 46 HB2 0.01 0.17 -0.37 -0.04 3.15 2.92 2dk4A19 PHE 46 HB3 0.01 -0.03 0.10 -0.04 3.06 3.09 2dk4A19 PHE 46 HD2 0.01 0.02 -0.19 -0.04 7.28 7.08 2dk4A19 PHE 46 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2dk4A19 PHE 46 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2dk4A19 GLY 47 H -0.06 0.23 -0.02 -0.55 8.43 8.03 2dk4A19 GLY 47 HA2 0.03 0.05 0.31 -0.51 4.01 3.90 2dk4A19 GLY 47 HA3 0.15 0.19 0.59 -0.51 4.01 4.43 2dk4A19 GLU 48 H 0.09 0.00 -0.77 -0.55 8.60 7.37 2dk4A19 GLU 48 HA 0.07 -0.00 0.33 -0.75 4.29 3.92 2dk4A19 GLU 48 HB2 0.06 -0.16 0.07 -0.04 2.09 2.02 2dk4A19 GLU 48 HB3 0.06 0.06 -0.04 -0.04 1.99 2.03 2dk4A19 GLU 48 HG2 0.06 0.03 -0.01 -0.04 2.34 2.37 2dk4A19 GLU 48 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 2dk4A19 THR 49 H 0.07 0.05 0.30 -0.55 8.28 8.15 2dk4A19 THR 49 HA 0.05 0.21 0.57 -0.75 4.39 4.47 2dk4A19 THR 49 HB 0.06 0.21 0.20 -0.04 4.32 4.75 2dk4A19 THR 49 HG23 0.12 -0.06 0.10 -0.04 1.22 1.34 2dk4A19 ASP 50 H 0.06 0.21 0.18 -0.55 8.40 8.30 2dk4A19 ASP 50 HA 0.05 0.11 0.33 -0.75 4.63 4.37 2dk4A19 ASP 50 HB2 0.02 -0.02 0.16 -0.04 2.71 2.83 2dk4A19 ASP 50 HB3 -0.03 0.05 -0.03 -0.04 2.70 2.65 2dk4A19 TYR 51 H 0.21 -0.01 -0.46 -0.55 8.29 7.48 2dk4A19 TYR 51 HA 0.20 0.14 0.47 -0.75 4.56 4.62 2dk4A19 TYR 51 HB2 0.05 -0.03 0.09 -0.04 3.06 3.13 2dk4A19 TYR 51 HB3 0.08 -0.05 0.09 -0.04 2.98 3.06 2dk4A19 TYR 51 HD2 0.15 -0.03 -0.05 -0.04 7.15 7.18 2dk4A19 TYR 51 HE2 0.12 0.05 -0.04 -0.04 6.85 6.94 2dk4A19 ASP 52 H 0.21 -0.00 0.01 -0.55 8.40 8.07 2dk4A19 ASP 52 HA 0.10 0.08 0.34 -0.75 4.63 4.39 2dk4A19 ASP 52 HB2 0.08 -0.13 0.17 -0.04 2.71 2.80 2dk4A19 ASP 52 HB3 0.06 0.08 0.04 -0.04 2.70 2.83 2dk4A19 ALA 53 H 0.12 0.76 -0.35 -0.55 8.40 8.38 2dk4A19 ALA 53 HA 0.06 -0.01 0.32 -0.75 4.34 3.95 2dk4A19 ALA 53 HB3 0.08 0.03 -0.08 -0.04 1.41 1.39 2dk4A19 PHE 54 H 0.25 0.38 -0.29 -0.55 8.34 8.13 2dk4A19 PHE 54 HA 0.02 -0.03 0.39 -0.75 4.62 4.24 2dk4A19 PHE 54 HB2 -0.02 -0.02 0.16 -0.04 3.15 3.23 2dk4A19 PHE 54 HB3 0.03 0.11 0.39 -0.04 3.06 3.55 2dk4A19 PHE 54 HD2 0.02 0.01 0.04 -0.04 7.28 7.31 2dk4A19 PHE 54 HE2 0.02 -0.02 0.01 -0.04 7.38 7.34 2dk4A19 PHE 54 HZ -0.00 0.11 0.05 -0.04 7.32 7.44 2dk4A19 GLN 55 H 0.11 0.78 -0.09 -0.55 8.47 8.73 2dk4A19 GLN 55 HA -0.48 0.02 0.37 -0.75 4.36 3.50 2dk4A19 GLN 55 HB2 0.01 0.05 0.18 -0.04 2.15 2.35 2dk4A19 GLN 55 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.89 2dk4A19 GLN 55 HG2 0.16 0.00 -0.05 -0.04 2.40 2.47 2dk4A19 GLN 55 HG3 0.38 0.13 -0.05 -0.04 2.39 2.82 2dk4A19 GLN 55 HE21 -0.02 0.07 -0.04 -0.04 6.97 6.94 2dk4A19 GLN 55 HE22 -0.06 -0.05 -0.04 -0.04 7.69 7.50 2dk4A19 ARG 56 H -0.02 0.71 0.04 -0.55 8.46 8.64 2dk4A19 ARG 56 HA -0.04 -0.01 0.32 -0.75 4.34 3.86 2dk4A19 ARG 56 HB2 0.01 0.00 0.13 -0.04 1.90 2.00 2dk4A19 ARG 56 HB3 -0.00 0.07 0.16 -0.04 1.80 1.99 2dk4A19 ARG 56 HG2 -0.01 0.00 -0.13 -0.04 1.67 1.50 2dk4A19 ARG 56 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 2dk4A19 ARG 56 HD2 0.02 0.05 -0.01 -0.04 3.22 3.23 2dk4A19 ARG 56 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2dk4A19 LEU 57 H -0.04 0.49 -0.10 -0.55 8.37 8.17 2dk4A19 LEU 57 HA -0.03 -0.01 0.46 -0.75 4.35 4.01 2dk4A19 LEU 57 HB2 0.01 0.02 0.14 -0.04 1.64 1.77 2dk4A19 LEU 57 HB3 -0.01 0.12 0.19 -0.04 1.64 1.90 2dk4A19 LEU 57 HG 0.02 0.04 0.14 -0.04 1.64 1.81 2dk4A19 LEU 57 HD13 0.01 0.03 -0.13 -0.04 0.93 0.79 2dk4A19 LEU 57 HD23 -0.00 -0.04 0.03 -0.04 0.89 0.84 2dk4A19 ARG 58 H -0.25 0.71 -0.06 -0.55 8.46 8.31 2dk4A19 ARG 58 HA -0.14 -0.07 0.35 -0.75 4.34 3.73 2dk4A19 ARG 58 HB2 -0.68 0.17 0.30 -0.04 1.90 1.65 2dk4A19 ARG 58 HB3 -0.30 -0.05 -0.00 -0.04 1.80 1.41 2dk4A19 ARG 58 HG2 -0.22 -0.06 0.11 -0.04 1.67 1.46 2dk4A19 ARG 58 HG3 -1.30 -0.08 0.02 -0.04 1.67 0.28 2dk4A19 ARG 58 HD2 -0.13 -0.02 0.02 -0.04 3.22 3.05 2dk4A19 ARG 58 HD3 -0.03 -0.05 0.09 -0.04 3.22 3.19 2dk4A19 LYS 59 H -0.10 0.50 -0.73 -0.55 8.42 7.53 2dk4A19 LYS 59 HA -0.05 0.04 0.77 -0.75 4.32 4.33 2dk4A19 LYS 59 HB2 -0.06 0.06 0.05 -0.04 1.87 1.88 2dk4A19 LYS 59 HB3 -0.04 0.01 0.04 -0.04 1.79 1.76 2dk4A19 LYS 59 HG2 -0.03 -0.04 0.07 -0.04 1.46 1.42 2dk4A19 LYS 59 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.36 2dk4A19 LYS 59 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 2dk4A19 LYS 59 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2dk4A19 LYS 59 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 2dk4A19 LYS 59 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2dk4A19 ILE 60 H -0.04 0.37 0.26 -0.55 8.25 8.29 2dk4A19 ILE 60 HA -0.02 -0.02 0.46 -0.75 4.18 3.85 2dk4A19 ILE 60 HB -0.02 0.01 0.27 -0.04 1.89 2.11 2dk4A19 ILE 60 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.43 2dk4A19 ILE 60 HG13 -0.02 0.15 -0.03 -0.04 1.21 1.26 2dk4A19 ILE 60 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.75 2dk4A19 ILE 60 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 2dk4A19 GLU 61 H -0.03 0.67 -0.05 -0.55 8.60 8.65 2dk4A19 GLU 61 HA -0.01 0.03 0.28 -0.75 4.29 3.84 2dk4A19 GLU 61 HB2 -0.02 0.05 -0.01 -0.04 2.09 2.07 2dk4A19 GLU 61 HB3 -0.00 -0.00 -0.06 -0.04 1.99 1.89 2dk4A19 GLU 61 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 2dk4A19 GLU 61 HG3 0.00 -0.06 -0.06 -0.04 2.34 2.19 2dk4A19 ILE 62 H -0.02 0.14 -0.49 -0.55 8.25 7.33 2dk4A19 ILE 62 HA -0.01 -0.04 0.33 -0.75 4.18 3.71 2dk4A19 ILE 62 HB -0.02 0.14 0.18 -0.04 1.89 2.16 2dk4A19 ILE 62 HG12 -0.01 -0.14 0.02 -0.04 1.49 1.31 2dk4A19 ILE 62 HG13 -0.03 0.18 0.14 -0.04 1.21 1.46 2dk4A19 ILE 62 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.79 2dk4A19 ILE 62 HD13 -0.03 -0.03 0.06 -0.04 0.88 0.84 2dk4A19 LEU 63 H -0.01 0.42 -0.04 -0.55 8.37 8.19 2dk4A19 LEU 63 HA -0.01 -0.10 0.35 -0.75 4.35 3.84 2dk4A19 LEU 63 HB2 -0.01 0.08 0.23 -0.04 1.64 1.91 2dk4A19 LEU 63 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.54 2dk4A19 LEU 63 HG -0.01 -0.01 0.08 -0.04 1.64 1.66 2dk4A19 LEU 63 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 2dk4A19 LEU 63 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 2dk4A19 THR 64 H -0.01 0.49 -0.00 -0.55 8.28 8.21 2dk4A19 THR 64 HA -0.00 -0.12 0.34 -0.75 4.39 3.86 2dk4A19 THR 64 HB -0.00 0.09 0.06 -0.04 4.32 4.42 2dk4A19 THR 64 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 2dk4A19 PRO 65 HA -0.00 0.15 0.50 -0.51 4.44 4.58 2dk4A19 PRO 65 HB2 0.00 -0.12 0.18 -0.04 2.28 2.29 2dk4A19 PRO 65 HB3 -0.00 0.01 0.15 -0.04 2.02 2.14 2dk4A19 PRO 65 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 2dk4A19 PRO 65 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.07 2dk4A19 PRO 65 HD2 -0.00 0.08 0.14 -0.04 3.68 3.86 2dk4A19 PRO 65 HD3 -0.00 0.09 0.18 -0.04 3.65 3.88 2dk4A19 GLU 66 H 0.00 0.02 0.13 -0.55 8.60 8.20 2dk4A19 GLU 66 HA 0.00 -0.10 0.38 -0.75 4.29 3.82 2dk4A19 GLU 66 HB2 0.00 0.10 -0.10 -0.04 2.09 2.04 2dk4A19 GLU 66 HB3 0.00 0.03 0.15 -0.04 1.99 2.13 2dk4A19 GLU 66 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 2dk4A19 GLU 66 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 2dk4A19 VAL 67 H 0.00 -0.07 -0.10 -0.55 8.24 7.52 2dk4A19 VAL 67 HA 0.00 0.30 0.37 -0.75 4.13 4.05 2dk4A19 VAL 67 HB 0.00 -0.05 0.10 -0.04 2.12 2.13 2dk4A19 VAL 67 HG13 0.00 0.07 -0.04 -0.04 0.97 0.96 2dk4A19 VAL 67 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 2dk4A19 ASN 68 H 0.00 0.14 -0.00 -0.55 8.53 8.12 2dk4A19 ASN 68 HA 0.01 0.24 0.91 -0.75 4.76 5.17 2dk4A19 ASN 68 HB2 0.01 0.00 0.02 -0.04 2.88 2.87 2dk4A19 ASN 68 HB3 0.01 -0.06 0.14 -0.04 2.79 2.83 2dk4A19 ASN 68 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.89 2dk4A19 ASN 68 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2dk4A19 LYS 69 H 0.00 0.22 -0.06 -0.55 8.42 8.03 2dk4A19 LYS 69 HA 0.00 -0.00 0.32 -0.75 4.32 3.89 2dk4A19 LYS 69 HB2 0.00 -0.01 0.06 -0.04 1.87 1.89 2dk4A19 LYS 69 HB3 0.00 -0.00 0.10 -0.04 1.79 1.85 2dk4A19 LYS 69 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 2dk4A19 LYS 69 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2dk4A19 LYS 69 HD2 0.00 -0.00 -0.13 -0.04 1.69 1.52 2dk4A19 LYS 69 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 2dk4A19 LYS 69 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dk4A19 LYS 69 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2dk4A19 GLY 70 H 0.00 0.16 0.07 -0.55 8.43 8.12 2dk4A19 GLY 70 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2dk4A19 GLY 70 HA3 0.00 0.02 0.51 -0.51 4.01 4.03 2dk4A19 SER 71 H 0.01 0.09 0.05 -0.55 8.46 8.06 2dk4A19 SER 71 HA 0.01 -0.06 0.42 -0.75 4.49 4.10 2dk4A19 SER 71 HB2 0.00 -0.05 -0.17 -0.04 3.95 3.70 2dk4A19 SER 71 HB3 0.00 0.17 0.13 -0.04 3.93 4.19 2dk4A19 GLY 72 H 0.01 0.19 0.16 -0.55 8.43 8.24 2dk4A19 GLY 72 HA2 0.00 0.10 0.44 -0.51 4.01 4.04 2dk4A19 GLY 72 HA3 0.00 0.10 0.30 -0.51 4.01 3.90 2dk4A19 PRO 73 HA 0.00 0.04 0.55 -0.51 4.44 4.52 2dk4A19 PRO 73 HB2 0.00 0.05 0.00 -0.04 2.28 2.29 2dk4A19 PRO 73 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2dk4A19 PRO 73 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 2dk4A19 PRO 73 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2dk4A19 PRO 73 HD2 0.00 0.14 0.21 -0.04 3.68 3.99 2dk4A19 PRO 73 HD3 0.00 0.15 0.19 -0.04 3.65 3.96 2dk4A19 SER 74 H 0.00 0.06 0.03 -0.55 8.46 8.02 2dk4A19 SER 74 HA 0.00 0.06 0.37 -0.75 4.49 4.18 2dk4A19 SER 74 HB2 0.00 0.01 -0.06 -0.04 3.95 3.87 2dk4A19 SER 74 HB3 0.00 0.27 0.13 -0.04 3.93 4.29 2dk4A19 SER 75 H 0.00 0.12 0.06 -0.55 8.46 8.10 2dk4A19 SER 75 HA 0.01 -0.04 0.42 -0.75 4.49 4.12 2dk4A19 SER 75 HB2 0.00 -0.10 -0.31 -0.04 3.95 3.50 2dk4A19 SER 75 HB3 0.00 0.10 0.17 -0.04 3.93 4.16 2dk4A19 GLY 76 H 0.00 0.09 0.03 -0.55 8.43 8.01 2dk4A19 GLY 76 HA2 0.00 0.04 0.16 -0.51 4.01 3.70 2dk4A19 GLY 76 HA3 0.00 0.31 0.69 -0.51 4.01 4.50