============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 3 0.900 -1.316 -5.041 -11.554 -99.200 -91.000 TYR 5 0.840 -4.491 0.259 -8.614 -99.200 -91.000 TYR 9 0.840 -6.262 -5.488 -1.584 -99.200 -91.000 HIS 11 0.900 -5.197 -6.825 5.637 -99.200 -91.000 TYR 24 0.840 -9.074 -2.792 -1.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d46A1 GLY 1 HA2 0.07 -0.08 0.21 -0.51 4.01 3.70 2d46A1 GLY 1 HA3 0.19 -0.01 0.15 -0.51 4.01 3.82 2d46A1 SER 2 H 0.07 0.14 0.01 -0.55 8.46 8.14 2d46A1 SER 2 HA -0.04 0.27 0.83 -0.75 4.49 4.81 2d46A1 SER 2 HB2 0.01 0.07 0.02 -0.04 3.95 4.02 2d46A1 SER 2 HB3 0.04 -0.01 0.13 -0.04 3.93 4.05 2d46A1 HIS 3 H 0.01 0.27 -0.52 -0.55 8.41 7.63 2d46A1 HIS 3 HA -0.23 0.16 0.60 -0.75 4.63 4.40 2d46A1 HIS 3 HB2 -0.63 -0.02 0.17 -0.04 3.26 2.74 2d46A1 HIS 3 HB3 -0.35 0.03 0.04 -0.04 3.20 2.88 2d46A1 HIS 3 HD2 -0.14 -0.03 0.07 -0.04 6.97 6.82 2d46A1 HIS 3 HE1 -0.06 0.10 -0.02 -0.04 7.75 7.73 2d46A1 MET 4 H 0.03 0.51 -0.42 -0.55 8.47 8.04 2d46A1 MET 4 HA -0.10 0.13 0.42 -0.75 4.52 4.22 2d46A1 MET 4 HB2 0.03 0.00 0.16 -0.04 2.15 2.30 2d46A1 MET 4 HB3 -0.04 0.06 0.10 -0.04 2.03 2.11 2d46A1 MET 4 HG2 0.04 0.09 -0.00 -0.04 2.63 2.72 2d46A1 MET 4 HG3 0.00 0.04 0.01 -0.04 2.56 2.57 2d46A1 MET 4 HE3 -0.08 0.02 -0.01 -0.04 2.10 1.99 2d46A1 TYR 5 H 0.21 0.49 -1.08 -0.55 8.29 7.36 2d46A1 TYR 5 HA 0.06 0.00 0.32 -0.75 4.56 4.19 2d46A1 TYR 5 HB2 0.13 0.08 0.03 -0.04 3.06 3.26 2d46A1 TYR 5 HB3 0.16 -0.02 0.02 -0.04 2.98 3.10 2d46A1 TYR 5 HD2 0.09 -0.12 -0.12 -0.04 7.15 6.96 2d46A1 TYR 5 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.81 2d46A1 ASP 6 H 0.03 0.17 -0.40 -0.55 8.40 7.65 2d46A1 ASP 6 HA -0.58 0.08 0.32 -0.75 4.63 3.70 2d46A1 ASP 6 HB2 -0.37 0.06 -0.02 -0.04 2.71 2.35 2d46A1 ASP 6 HB3 -0.30 0.03 0.06 -0.04 2.70 2.45 2d46A1 ASN 7 H 0.01 0.42 -0.43 -0.55 8.53 7.98 2d46A1 ASN 7 HA -0.03 0.05 0.30 -0.75 4.76 4.32 2d46A1 ASN 7 HB2 0.02 0.20 0.12 -0.04 2.88 3.18 2d46A1 ASN 7 HB3 0.00 0.12 -0.06 -0.04 2.79 2.81 2d46A1 ASN 7 HD21 0.00 0.06 0.09 -0.04 7.03 7.14 2d46A1 ASN 7 HD22 -0.02 -0.06 0.04 -0.04 7.74 7.65 2d46A1 LEU 8 H 0.08 0.30 -0.42 -0.55 8.37 7.78 2d46A1 LEU 8 HA 0.01 0.03 0.20 -0.75 4.35 3.84 2d46A1 LEU 8 HB2 0.03 -0.14 0.06 -0.04 1.64 1.55 2d46A1 LEU 8 HB3 0.00 0.07 -0.08 -0.04 1.64 1.60 2d46A1 LEU 8 HG 0.10 0.03 -0.16 -0.04 1.64 1.56 2d46A1 LEU 8 HD13 0.00 -0.05 -0.03 -0.04 0.93 0.81 2d46A1 LEU 8 HD23 0.08 -0.05 -0.04 -0.04 0.89 0.83 2d46A1 TYR 9 H 0.22 0.31 -0.60 -0.55 8.29 7.67 2d46A1 TYR 9 HA -0.39 0.01 0.24 -0.75 4.56 3.66 2d46A1 TYR 9 HB2 -0.29 0.22 0.04 -0.04 3.06 2.99 2d46A1 TYR 9 HB3 -0.42 -0.07 0.05 -0.04 2.98 2.50 2d46A1 TYR 9 HD2 -0.29 0.02 0.02 -0.04 7.15 6.86 2d46A1 TYR 9 HE2 -0.14 -0.04 -0.16 -0.04 6.85 6.47 2d46A1 LEU 10 H -0.05 0.35 -1.00 -0.55 8.37 7.12 2d46A1 LEU 10 HA -0.06 -0.16 0.26 -0.75 4.35 3.64 2d46A1 LEU 10 HB2 -0.02 0.23 0.13 -0.04 1.64 1.94 2d46A1 LEU 10 HB3 -0.02 0.09 0.07 -0.04 1.64 1.73 2d46A1 LEU 10 HG 0.00 0.04 -0.19 -0.04 1.64 1.46 2d46A1 LEU 10 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 2d46A1 LEU 10 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.65 2d46A1 HIS 11 H -0.09 0.01 0.09 -0.55 8.41 7.87 2d46A1 HIS 11 HA 0.04 0.17 0.55 -0.75 4.63 4.63 2d46A1 HIS 11 HB2 0.02 -0.10 0.09 -0.04 3.26 3.24 2d46A1 HIS 11 HB3 0.03 -0.03 0.04 -0.04 3.20 3.19 2d46A1 HIS 11 HD2 0.03 -0.04 -0.03 -0.04 6.97 6.89 2d46A1 HIS 11 HE1 0.09 -0.07 0.01 -0.04 7.75 7.74 2d46A1 GLY 12 H 0.09 0.03 -0.13 -0.55 8.43 7.87 2d46A1 GLY 12 HA2 0.05 0.14 0.47 -0.51 4.01 4.15 2d46A1 GLY 12 HA3 0.05 0.03 0.35 -0.51 4.01 3.93 2d46A1 ILE 13 H 0.02 0.25 -0.17 -0.55 8.25 7.80 2d46A1 ILE 13 HA 0.01 0.10 0.54 -0.75 4.18 4.08 2d46A1 ILE 13 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 2d46A1 ILE 13 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 2d46A1 ILE 13 HG13 0.02 0.25 0.11 -0.04 1.21 1.54 2d46A1 ILE 13 HG23 0.01 0.02 -0.05 -0.04 0.93 0.86 2d46A1 ILE 13 HD13 0.04 0.01 -0.27 -0.04 0.88 0.61 2d46A1 GLU 14 H 0.01 0.09 0.02 -0.55 8.60 8.18 2d46A1 GLU 14 HA 0.01 0.13 0.42 -0.75 4.29 4.09 2d46A1 GLU 14 HB2 0.01 -0.07 -0.02 -0.04 2.09 1.97 2d46A1 GLU 14 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 2d46A1 GLU 14 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 2d46A1 GLU 14 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 2d46A1 ASP 15 H 0.00 0.17 -0.01 -0.55 8.40 8.01 2d46A1 ASP 15 HA 0.00 0.01 0.38 -0.75 4.63 4.27 2d46A1 ASP 15 HB2 0.00 0.21 -0.33 -0.04 2.71 2.56 2d46A1 ASP 15 HB3 0.00 0.06 0.06 -0.04 2.70 2.79 2d46A1 SER 16 H 0.00 0.11 0.05 -0.55 8.46 8.07 2d46A1 SER 16 HA 0.00 0.00 0.35 -0.75 4.49 4.09 2d46A1 SER 16 HB2 0.00 -0.06 0.16 -0.04 3.95 4.00 2d46A1 SER 16 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.85 2d46A1 GLU 17 H 0.00 0.11 0.28 -0.55 8.60 8.44 2d46A1 GLU 17 HA -0.00 0.01 0.48 -0.75 4.29 4.02 2d46A1 GLU 17 HB2 0.00 0.11 0.05 -0.04 2.09 2.20 2d46A1 GLU 17 HB3 -0.00 0.07 0.07 -0.04 1.99 2.09 2d46A1 GLU 17 HG2 0.00 -0.01 0.15 -0.04 2.34 2.44 2d46A1 GLU 17 HG3 0.00 -0.20 0.17 -0.04 2.34 2.27 2d46A1 ALA 18 H -0.01 0.02 0.12 -0.55 8.40 7.98 2d46A1 ALA 18 HA -0.00 0.22 0.56 -0.75 4.34 4.36 2d46A1 ALA 18 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.44 2d46A1 GLY 19 H -0.02 -0.01 -0.05 -0.55 8.43 7.81 2d46A1 GLY 19 HA2 0.01 0.20 0.40 -0.51 4.01 4.11 2d46A1 GLY 19 HA3 -0.00 0.01 0.27 -0.51 4.01 3.78 2d46A1 SER 20 H -0.15 0.35 0.08 -0.55 8.46 8.19 2d46A1 SER 20 HA -0.09 -0.25 0.50 -0.75 4.49 3.89 2d46A1 SER 20 HB2 0.03 -0.03 0.06 -0.04 3.95 3.97 2d46A1 SER 20 HB3 0.03 0.23 -0.10 -0.04 3.93 4.05 2d46A1 ALA 21 H -0.13 -0.14 0.25 -0.55 8.40 7.84 2d46A1 ALA 21 HA -0.13 -0.14 -0.44 -0.75 4.34 2.88 2d46A1 ALA 21 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2d46A1 ASP 22 H -0.21 0.18 -0.03 -0.55 8.40 7.80 2d46A1 ASP 22 HA -0.06 0.13 0.83 -0.75 4.63 4.77 2d46A1 ASP 22 HB2 -0.65 0.11 -0.01 -0.04 2.71 2.13 2d46A1 ASP 22 HB3 -0.13 -0.07 0.10 -0.04 2.70 2.56 2d46A1 SER 23 H 0.06 0.20 0.06 -0.55 8.46 8.22 2d46A1 SER 23 HA -0.10 0.04 -0.36 -0.75 4.49 3.32 2d46A1 SER 23 HB2 -0.22 0.01 -0.06 -0.04 3.95 3.64 2d46A1 SER 23 HB3 -0.09 -0.02 0.02 -0.04 3.93 3.79 2d46A1 TYR 24 H 0.00 0.91 0.09 -0.55 8.29 8.75 2d46A1 TYR 24 HA -0.11 0.03 0.60 -0.75 4.56 4.32 2d46A1 TYR 24 HB2 -0.13 -0.13 -0.29 -0.04 3.06 2.46 2d46A1 TYR 24 HB3 -0.17 0.34 -0.22 -0.04 2.98 2.89 2d46A1 TYR 24 HD2 -0.23 -0.08 -0.31 -0.04 7.15 6.49 2d46A1 TYR 24 HE2 -0.27 -0.06 -0.05 -0.04 6.85 6.43 2d46A1 THR 25 H 0.02 0.41 0.03 -0.55 8.28 8.18 2d46A1 THR 25 HA 0.00 0.14 0.71 -0.75 4.39 4.49 2d46A1 THR 25 HB 0.00 -0.01 -0.42 -0.04 4.32 3.85 2d46A1 THR 25 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.14 2d46A1 SER 26 H 0.00 0.03 0.11 -0.55 8.46 8.06 2d46A1 SER 26 HA 0.01 0.20 0.35 -0.75 4.49 4.28 2d46A1 SER 26 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 2d46A1 SER 26 HB3 0.00 -0.09 0.08 -0.04 3.93 3.89 2d46A1 ARG 27 H 0.01 -0.17 -0.19 -0.55 8.46 7.56 2d46A1 ARG 27 HA 0.03 0.33 0.53 -0.75 4.34 4.48 2d46A1 ARG 27 HB2 0.02 0.14 -0.17 -0.04 1.90 1.85 2d46A1 ARG 27 HB3 0.01 -0.12 -0.07 -0.04 1.80 1.58 2d46A1 ARG 27 HG2 0.02 -0.09 -0.07 -0.04 1.67 1.49 2d46A1 ARG 27 HG3 0.02 -0.02 -0.24 -0.04 1.67 1.39 2d46A1 ARG 27 HD2 0.03 -0.06 0.04 -0.04 3.22 3.19 2d46A1 ARG 27 HD3 0.04 0.20 0.15 -0.04 3.22 3.57 2d46A1 PRO 28 HA 0.01 0.15 0.45 -0.51 4.44 4.54 2d46A1 PRO 28 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 2d46A1 PRO 28 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2d46A1 PRO 28 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2d46A1 PRO 28 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 2d46A1 PRO 28 HD2 0.00 -0.07 0.13 -0.04 3.68 3.71 2d46A1 PRO 28 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 2d46A1 SER 29 H 0.01 -0.03 -0.39 -0.55 8.46 7.50 2d46A1 SER 29 HA -0.00 0.20 0.40 -0.75 4.49 4.33 2d46A1 SER 29 HB2 -0.01 0.25 -0.26 -0.04 3.95 3.89 2d46A1 SER 29 HB3 -0.02 -0.07 -0.09 -0.04 3.93 3.71 2d46A1 ASP 30 H -0.04 0.27 0.06 -0.55 8.40 8.14 2d46A1 ASP 30 HA -0.08 -0.22 0.66 -0.75 4.63 4.24 2d46A1 ASP 30 HB2 -0.11 -0.02 0.01 -0.04 2.71 2.55 2d46A1 ASP 30 HB3 -0.26 0.11 -0.11 -0.04 2.70 2.40 2d46A1 SER 31 H -0.07 0.11 -0.31 -0.55 8.46 7.65 2d46A1 SER 31 HA -0.07 0.14 0.61 -0.75 4.49 4.41 2d46A1 SER 31 HB2 -0.04 0.07 -0.25 -0.04 3.95 3.70 2d46A1 SER 31 HB3 -0.03 -0.00 -0.14 -0.04 3.93 3.71 2d46A1 ASP 32 H -0.06 0.20 0.05 -0.55 8.40 8.04 2d46A1 ASP 32 HA -0.06 0.48 0.15 -0.75 4.63 4.46 2d46A1 ASP 32 HB2 -0.03 0.01 -0.23 -0.04 2.71 2.41 2d46A1 ASP 32 HB3 -0.07 -0.02 -0.07 -0.04 2.70 2.50 2d46A1 VAL 33 H -0.07 0.43 0.17 -0.55 8.24 8.22 2d46A1 VAL 33 HA -0.04 0.13 0.51 -0.75 4.13 3.99 2d46A1 VAL 33 HB -0.03 0.20 -0.24 -0.04 2.12 2.01 2d46A1 VAL 33 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 2d46A1 VAL 33 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.80 2d46A1 SER 34 H -0.03 0.29 0.11 -0.55 8.46 8.28 2d46A1 SER 34 HA -0.06 -0.43 0.63 -0.75 4.49 3.87 2d46A1 SER 34 HB2 -0.00 0.03 0.22 -0.04 3.95 4.16 2d46A1 SER 34 HB3 -0.01 0.09 0.20 -0.04 3.93 4.18 2d46A1 LEU 35 H -0.08 0.61 0.42 -0.55 8.37 8.78 2d46A1 LEU 35 HA -0.02 0.14 0.42 -0.75 4.35 4.13 2d46A1 LEU 35 HB2 -0.05 -0.07 -0.19 -0.04 1.64 1.29 2d46A1 LEU 35 HB3 -0.02 -0.09 0.11 -0.04 1.64 1.60 2d46A1 LEU 35 HG -0.04 0.12 -0.09 -0.04 1.64 1.59 2d46A1 LEU 35 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 2d46A1 LEU 35 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2d46A1 GLU 36 H -0.02 -0.13 -0.57 -0.55 8.60 7.33 2d46A1 GLU 36 HA 0.01 0.36 0.52 -0.75 4.29 4.43 2d46A1 GLU 36 HB2 0.03 0.06 0.12 -0.04 2.09 2.27 2d46A1 GLU 36 HB3 0.04 -0.08 0.13 -0.04 1.99 2.04 2d46A1 GLU 36 HG2 0.01 -0.13 -0.00 -0.04 2.34 2.17 2d46A1 GLU 36 HG3 0.02 0.08 -0.21 -0.04 2.34 2.18 2d46A1 GLU 37 H -0.00 0.05 -0.78 -0.55 8.60 7.32 2d46A1 GLU 37 HA 0.00 0.08 0.32 -0.75 4.29 3.94 2d46A1 GLU 37 HB2 -0.00 -0.02 -0.02 -0.04 2.09 2.01 2d46A1 GLU 37 HB3 0.00 -0.01 0.12 -0.04 1.99 2.06 2d46A1 GLU 37 HG2 -0.00 0.10 0.11 -0.04 2.34 2.51 2d46A1 GLU 37 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 2d46A1 ASP 38 H 0.00 0.21 -1.13 -0.55 8.40 6.94 2d46A1 ASP 38 HA 0.00 -0.11 0.34 -0.75 4.63 4.11 2d46A1 ASP 38 HB2 0.00 0.00 0.02 -0.04 2.71 2.70 2d46A1 ASP 38 HB3 0.01 0.10 0.03 -0.04 2.70 2.80 2d46A1 ARG 39 H 0.00 0.05 0.18 -0.55 8.46 8.14 2d46A1 ARG 39 HA 0.00 0.12 0.47 -0.75 4.34 4.18 2d46A1 ARG 39 HB2 0.00 -0.10 0.17 -0.04 1.90 1.93 2d46A1 ARG 39 HB3 0.00 -0.12 0.10 -0.04 1.80 1.74 2d46A1 ARG 39 HG2 0.00 0.08 0.11 -0.04 1.67 1.82 2d46A1 ARG 39 HG3 0.00 0.05 0.14 -0.04 1.67 1.82 2d46A1 ARG 39 HD2 0.00 -0.03 0.06 -0.04 3.22 3.21 2d46A1 ARG 39 HD3 0.00 0.07 0.04 -0.04 3.22 3.30 2d46A1 GLU 40 H 0.00 0.20 0.23 -0.55 8.60 8.49 2d46A1 GLU 40 HA 0.00 0.14 0.39 -0.75 4.29 4.07 2d46A1 GLU 40 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 2d46A1 GLU 40 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 2d46A1 GLU 40 HG2 0.00 0.06 0.07 -0.04 2.34 2.43 2d46A1 GLU 40 HG3 0.00 0.02 0.12 -0.04 2.34 2.45 2d46A1 ALA 41 H 0.00 -0.03 -0.44 -0.55 8.40 7.38 2d46A1 ALA 41 HA 0.00 0.16 0.48 -0.75 4.34 4.23 2d46A1 ALA 41 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2d46A1 ILE 42 H 0.00 0.08 -0.01 -0.55 8.25 7.77 2d46A1 ILE 42 HA 0.00 0.16 0.61 -0.75 4.18 4.20 2d46A1 ILE 42 HB 0.00 0.01 0.16 -0.04 1.89 2.02 2d46A1 ILE 42 HG12 0.00 0.03 0.05 -0.04 1.49 1.52 2d46A1 ILE 42 HG13 0.00 -0.08 0.10 -0.04 1.21 1.20 2d46A1 ILE 42 HG23 0.00 0.02 -0.00 -0.04 0.93 0.90 2d46A1 ILE 42 HD13 0.00 0.04 -0.12 -0.04 0.88 0.76 2d46A1 ARG 43 H 0.00 0.26 -0.74 -0.55 8.46 7.42 2d46A1 ARG 43 HA 0.00 0.04 0.41 -0.75 4.34 4.04 2d46A1 ARG 43 HB2 0.00 -0.02 -0.03 -0.04 1.90 1.81 2d46A1 ARG 43 HB3 0.00 0.26 -0.16 -0.04 1.80 1.86 2d46A1 ARG 43 HG2 0.00 0.26 0.01 -0.04 1.67 1.90 2d46A1 ARG 43 HG3 0.00 -0.03 -0.19 -0.04 1.67 1.41 2d46A1 ARG 43 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 2d46A1 ARG 43 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2d46A1 GLN 44 H 0.00 0.27 -0.27 -0.55 8.47 7.93 2d46A1 GLN 44 HA 0.00 0.08 0.36 -0.75 4.36 4.05 2d46A1 GLN 44 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 2d46A1 GLN 44 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2d46A1 GLN 44 HG2 0.00 -0.01 0.06 -0.04 2.40 2.41 2d46A1 GLN 44 HG3 0.00 0.10 0.12 -0.04 2.39 2.57 2d46A1 GLN 44 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 2d46A1 GLN 44 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 2d46A1 GLU 45 H 0.00 0.12 -0.33 -0.55 8.60 7.85 2d46A1 GLU 45 HA 0.00 0.07 0.43 -0.75 4.29 4.03 2d46A1 GLU 45 HB2 0.00 0.16 0.11 -0.04 2.09 2.32 2d46A1 GLU 45 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 2d46A1 GLU 45 HG2 0.00 0.02 0.02 -0.04 2.34 2.35 2d46A1 GLU 45 HG3 0.00 -0.06 0.06 -0.04 2.34 2.29 2d46A1 ARG 46 H 0.00 0.28 -0.18 -0.55 8.46 8.01 2d46A1 ARG 46 HA 0.00 0.16 0.46 -0.75 4.34 4.21 2d46A1 ARG 46 HB2 0.00 0.01 0.19 -0.04 1.90 2.07 2d46A1 ARG 46 HB3 0.00 -0.02 0.27 -0.04 1.80 2.02 2d46A1 ARG 46 HG2 0.00 -0.12 -0.06 -0.04 1.67 1.45 2d46A1 ARG 46 HG3 0.00 -0.02 -0.23 -0.04 1.67 1.38 2d46A1 ARG 46 HD2 0.00 -0.14 0.18 -0.04 3.22 3.22 2d46A1 ARG 46 HD3 0.00 0.34 0.04 -0.04 3.22 3.57 2d46A1 GLU 47 H -0.00 0.65 -0.27 -0.55 8.60 8.44 2d46A1 GLU 47 HA -0.00 -0.01 0.41 -0.75 4.29 3.93 2d46A1 GLU 47 HB2 -0.00 0.29 0.20 -0.04 2.09 2.54 2d46A1 GLU 47 HB3 -0.00 -0.07 0.05 -0.04 1.99 1.93 2d46A1 GLU 47 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.27 2d46A1 GLU 47 HG3 0.00 0.21 -0.02 -0.04 2.34 2.49 2d46A1 GLN 48 H -0.00 0.41 -0.34 -0.55 8.47 7.99 2d46A1 GLN 48 HA -0.00 -0.03 0.42 -0.75 4.36 3.99 2d46A1 GLN 48 HB2 -0.00 -0.05 0.17 -0.04 2.15 2.23 2d46A1 GLN 48 HB3 -0.00 0.32 0.19 -0.04 2.02 2.48 2d46A1 GLN 48 HG2 -0.00 -0.01 -0.09 -0.04 2.40 2.26 2d46A1 GLN 48 HG3 -0.00 -0.06 0.09 -0.04 2.39 2.38 2d46A1 GLN 48 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 2d46A1 GLN 48 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2d46A1 GLN 49 H -0.00 0.44 -0.47 -0.55 8.47 7.88 2d46A1 GLN 49 HA -0.00 0.00 0.41 -0.75 4.36 4.01 2d46A1 GLN 49 HB2 -0.00 0.30 0.24 -0.04 2.15 2.64 2d46A1 GLN 49 HB3 -0.00 -0.07 0.10 -0.04 2.02 2.01 2d46A1 GLN 49 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 2d46A1 GLN 49 HG3 -0.00 -0.03 0.20 -0.04 2.39 2.52 2d46A1 GLN 49 HE21 0.00 0.32 -0.02 -0.04 6.97 7.23 2d46A1 GLN 49 HE22 0.00 -0.16 -0.00 -0.04 7.69 7.49 2d46A1 ALA 50 H -0.01 0.47 -0.30 -0.55 8.40 8.02 2d46A1 ALA 50 HA -0.02 -0.04 0.39 -0.75 4.34 3.91 2d46A1 ALA 50 HB3 -0.02 0.06 0.15 -0.04 1.41 1.56 2d46A1 ALA 51 H -0.01 0.44 -0.37 -0.55 8.40 7.91 2d46A1 ALA 51 HA -0.01 -0.02 0.41 -0.75 4.34 3.96 2d46A1 ALA 51 HB3 -0.01 0.06 0.14 -0.04 1.41 1.56 2d46A1 ILE 52 H -0.01 0.50 -0.28 -0.55 8.25 7.92 2d46A1 ILE 52 HA 0.00 -0.04 0.37 -0.75 4.18 3.76 2d46A1 ILE 52 HB -0.02 0.13 0.11 -0.04 1.89 2.08 2d46A1 ILE 52 HG12 0.00 -0.09 0.08 -0.04 1.49 1.44 2d46A1 ILE 52 HG13 -0.00 0.04 0.27 -0.04 1.21 1.48 2d46A1 ILE 52 HG23 0.01 -0.04 -0.02 -0.04 0.93 0.83 2d46A1 ILE 52 HD13 -0.00 -0.02 0.13 -0.04 0.88 0.95 2d46A1 GLN 53 H -0.03 0.54 -0.44 -0.55 8.47 8.00 2d46A1 GLN 53 HA -0.06 -0.01 0.30 -0.75 4.36 3.83 2d46A1 GLN 53 HB2 -0.04 0.18 0.16 -0.04 2.15 2.41 2d46A1 GLN 53 HB3 -0.07 -0.08 0.02 -0.04 2.02 1.86 2d46A1 GLN 53 HG2 -0.08 -0.12 -0.05 -0.04 2.40 2.11 2d46A1 GLN 53 HG3 -0.05 0.14 0.17 -0.04 2.39 2.60 2d46A1 GLN 53 HE21 -0.10 -0.03 -0.01 -0.04 6.97 6.79 2d46A1 GLN 53 HE22 -0.10 -0.00 -0.01 -0.04 7.69 7.53 2d46A1 LEU 54 H -0.02 0.52 -0.24 -0.55 8.37 8.08 2d46A1 LEU 54 HA -0.02 0.01 0.42 -0.75 4.35 4.00 2d46A1 LEU 54 HB2 -0.01 0.26 0.21 -0.04 1.64 2.05 2d46A1 LEU 54 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 2d46A1 LEU 54 HG -0.02 -0.04 0.05 -0.04 1.64 1.60 2d46A1 LEU 54 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.94 2d46A1 LEU 54 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 2d46A1 GLU 55 H -0.00 0.28 -0.19 -0.55 8.60 8.14 2d46A1 GLU 55 HA 0.01 0.00 0.41 -0.75 4.29 3.96 2d46A1 GLU 55 HB2 0.01 -0.02 0.23 -0.04 2.09 2.27 2d46A1 GLU 55 HB3 0.03 -0.02 0.00 -0.04 1.99 1.97 2d46A1 GLU 55 HG2 0.01 -0.03 0.03 -0.04 2.34 2.30 2d46A1 GLU 55 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 2d46A1 ARG 56 H -0.00 0.67 -0.10 -0.55 8.46 8.47 2d46A1 ARG 56 HA 0.07 -0.00 0.40 -0.75 4.34 4.06 2d46A1 ARG 56 HB2 -0.06 0.14 0.12 -0.04 1.90 2.05 2d46A1 ARG 56 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 2d46A1 ARG 56 HG2 -0.00 0.20 -0.15 -0.04 1.67 1.67 2d46A1 ARG 56 HG3 -0.08 -0.03 -0.18 -0.04 1.67 1.34 2d46A1 ARG 56 HD2 -0.09 0.03 -0.17 -0.04 3.22 2.96 2d46A1 ARG 56 HD3 0.19 0.01 -0.04 -0.04 3.22 3.33 2d46A1 ALA 57 H -0.02 0.51 -0.26 -0.55 8.40 8.09 2d46A1 ALA 57 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 2d46A1 ALA 57 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2d46A1 LYS 58 H 0.00 0.33 -0.53 -0.55 8.42 7.67 2d46A1 LYS 58 HA -0.00 -0.02 0.35 -0.75 4.32 3.90 2d46A1 LYS 58 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.88 2d46A1 LYS 58 HB3 0.01 0.33 0.13 -0.04 1.79 2.21 2d46A1 LYS 58 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.32 2d46A1 LYS 58 HG3 -0.00 -0.06 0.08 -0.04 1.46 1.43 2d46A1 LYS 58 HD2 0.00 0.07 0.01 -0.04 1.69 1.73 2d46A1 LYS 58 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.56 2d46A1 LYS 58 HE2 0.00 0.04 0.03 -0.04 2.99 3.03 2d46A1 LYS 58 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2d46A1 SER 59 H 0.01 0.50 -0.59 -0.55 8.46 7.83 2d46A1 SER 59 HA -0.00 -0.09 0.44 -0.75 4.49 4.09 2d46A1 SER 59 HB2 0.04 -0.03 0.14 -0.04 3.95 4.06 2d46A1 SER 59 HB3 0.02 0.08 0.14 -0.04 3.93 4.12 2d46A1 LYS 60 H 0.00 0.05 0.11 -0.55 8.42 8.03 2d46A1 LYS 60 HA 0.00 0.25 0.82 -0.75 4.32 4.64 2d46A1 LYS 60 HB2 0.00 -0.08 0.23 -0.04 1.87 1.98 2d46A1 LYS 60 HB3 0.00 -0.02 0.15 -0.04 1.79 1.88 2d46A1 LYS 60 HG2 -0.00 0.14 0.03 -0.04 1.46 1.59 2d46A1 LYS 60 HG3 -0.00 -0.09 0.05 -0.04 1.46 1.38 2d46A1 LYS 60 HD2 -0.00 -0.09 -0.00 -0.04 1.69 1.56 2d46A1 LYS 60 HD3 -0.00 0.20 -0.21 -0.04 1.68 1.63 2d46A1 LYS 60 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2d46A1 LYS 60 HE3 -0.00 0.22 -0.02 -0.04 2.99 3.14 2d46A1 PRO 61 HA 0.02 0.07 0.20 -0.51 4.44 4.22 2d46A1 PRO 61 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 2d46A1 PRO 61 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 2d46A1 PRO 61 HG2 0.01 0.00 0.01 -0.04 2.03 2.02 2d46A1 PRO 61 HG3 0.02 0.03 -0.01 -0.04 2.03 2.03 2d46A1 PRO 61 HD2 0.01 0.34 0.08 -0.04 3.68 4.07 2d46A1 PRO 61 HD3 0.02 0.01 -0.54 -0.04 3.65 3.10