============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 4 0.840 20.406 40.832 -16.837 -99.200 -91.000 PHE 5 1.000 14.539 39.575 -12.058 -99.200 -91.000 HIS 8 0.900 24.792 37.983 -8.030 -99.200 -91.000 TYR 13 0.840 15.669 31.901 -2.522 -99.200 -91.000 PHE 18 1.000 20.545 36.113 10.429 -99.200 -91.000 TYR 28 0.840 16.714 23.829 21.214 -99.200 -91.000 HIS 48 0.900 23.029 39.938 18.528 -99.200 -91.000 TYR 52 0.840 24.456 39.666 11.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db7A1 SER 1 HA 0.07 -0.06 0.23 -0.75 4.49 3.98 2db7A1 SER 1 HB2 0.05 -0.04 0.03 -0.04 3.95 3.94 2db7A1 SER 1 HB3 0.05 -0.00 0.06 -0.04 3.93 4.00 2db7A1 GLY 2 H 0.06 0.07 0.11 -0.55 8.43 8.12 2db7A1 GLY 2 HA2 0.05 0.01 0.35 -0.51 4.01 3.91 2db7A1 GLY 2 HA3 0.06 -0.01 0.48 -0.51 4.01 4.04 2db7A1 GLY 3 H 0.07 0.11 0.21 -0.55 8.43 8.27 2db7A1 GLY 3 HA2 0.06 0.11 0.53 -0.51 4.01 4.20 2db7A1 GLY 3 HA3 0.07 -0.03 0.35 -0.51 4.01 3.89 2db7A1 TYR 4 H 0.19 0.44 -0.35 -0.55 8.29 8.01 2db7A1 TYR 4 HA 0.07 0.08 0.88 -0.75 4.56 4.84 2db7A1 TYR 4 HB2 0.02 -0.09 0.02 -0.04 3.06 2.97 2db7A1 TYR 4 HB3 0.02 0.27 0.12 -0.04 2.98 3.34 2db7A1 TYR 4 HD2 0.01 0.08 -0.09 -0.04 7.15 7.10 2db7A1 TYR 4 HE2 -0.02 -0.05 -0.06 -0.04 6.85 6.68 2db7A1 PHE 5 H -0.41 0.16 0.15 -0.55 8.34 7.69 2db7A1 PHE 5 HA -0.22 0.26 0.91 -0.75 4.62 4.81 2db7A1 PHE 5 HB2 -0.13 0.08 -0.09 -0.04 3.15 2.98 2db7A1 PHE 5 HB3 -0.20 -0.04 0.08 -0.04 3.06 2.85 2db7A1 PHE 5 HD2 -0.09 0.00 -0.11 -0.04 7.28 7.04 2db7A1 PHE 5 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 2db7A1 PHE 5 HZ -0.02 0.02 -0.06 -0.04 7.32 7.21 2db7A1 ASP 6 H -0.81 0.26 0.07 -0.55 8.40 7.37 2db7A1 ASP 6 HA -0.34 0.08 0.55 -0.75 4.63 4.17 2db7A1 ASP 6 HB2 -0.14 0.15 0.14 -0.04 2.71 2.81 2db7A1 ASP 6 HB3 -0.39 0.04 0.26 -0.04 2.70 2.56 2db7A1 ALA 7 H -0.24 0.45 0.29 -0.55 8.40 8.36 2db7A1 ALA 7 HA 0.06 0.10 0.44 -0.75 4.34 4.19 2db7A1 ALA 7 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 2db7A1 HIS 8 H 0.06 0.06 -0.22 -0.55 8.41 7.76 2db7A1 HIS 8 HA 0.01 0.13 0.53 -0.75 4.63 4.54 2db7A1 HIS 8 HB2 0.02 0.01 0.08 -0.04 3.26 3.34 2db7A1 HIS 8 HB3 0.00 -0.03 0.07 -0.04 3.20 3.20 2db7A1 HIS 8 HD2 0.01 -0.00 0.02 -0.04 6.97 6.96 2db7A1 HIS 8 HE1 0.01 0.03 -0.06 -0.04 7.75 7.68 2db7A1 ALA 9 H -0.00 0.08 -0.16 -0.55 8.40 7.77 2db7A1 ALA 9 HA 0.00 0.08 0.39 -0.75 4.34 4.06 2db7A1 ALA 9 HB3 -0.05 0.03 0.09 -0.04 1.41 1.45 2db7A1 LEU 10 H -0.06 0.13 -0.35 -0.55 8.37 7.55 2db7A1 LEU 10 HA 0.07 0.05 0.40 -0.75 4.35 4.11 2db7A1 LEU 10 HB2 0.23 -0.02 0.07 -0.04 1.64 1.88 2db7A1 LEU 10 HB3 0.14 0.08 0.11 -0.04 1.64 1.93 2db7A1 LEU 10 HG 0.21 0.02 -0.25 -0.04 1.64 1.57 2db7A1 LEU 10 HD13 0.13 -0.00 0.01 -0.04 0.93 1.02 2db7A1 LEU 10 HD23 0.25 -0.02 -0.03 -0.04 0.89 1.04 2db7A1 ALA 11 H -0.01 0.33 -0.30 -0.55 8.40 7.88 2db7A1 ALA 11 HA 0.10 -0.02 0.26 -0.75 4.34 3.93 2db7A1 ALA 11 HB3 -0.10 0.03 0.17 -0.04 1.41 1.47 2db7A1 ASP 13 HA -0.01 -0.10 0.36 -0.75 4.63 4.13 2db7A1 ASP 13 HB2 0.00 0.25 0.09 -0.04 2.71 3.02 2db7A1 ASP 13 HB3 -0.06 -0.11 0.07 -0.04 2.70 2.55 2db7A1 TYR 14 H 0.20 0.67 0.30 -0.55 8.29 8.91 2db7A1 TYR 14 HA 0.01 0.02 0.60 -0.75 4.56 4.44 2db7A1 TYR 14 HB2 -0.01 0.41 0.29 -0.04 3.06 3.72 2db7A1 TYR 14 HB3 0.01 -0.11 0.09 -0.04 2.98 2.93 2db7A1 TYR 14 HD2 0.01 0.09 0.01 -0.04 7.15 7.22 2db7A1 TYR 14 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2db7A1 ARG 15 H 0.08 0.27 -0.11 -0.55 8.46 8.15 2db7A1 ARG 15 HA 0.10 0.07 0.47 -0.75 4.34 4.22 2db7A1 ARG 15 HB2 0.05 0.06 0.07 -0.04 1.90 2.05 2db7A1 ARG 15 HB3 0.04 0.03 0.06 -0.04 1.80 1.88 2db7A1 ARG 15 HG2 0.09 -0.02 -0.17 -0.04 1.67 1.53 2db7A1 ARG 15 HG3 0.09 -0.02 0.04 -0.04 1.67 1.74 2db7A1 ARG 15 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.22 2db7A1 ARG 15 HD3 0.04 0.01 -0.01 -0.04 3.22 3.23 2db7A1 SER 16 H 0.02 0.26 -0.14 -0.55 8.46 8.05 2db7A1 SER 16 HA 0.05 0.05 0.46 -0.75 4.49 4.29 2db7A1 SER 16 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 2db7A1 SER 16 HB3 -0.04 0.03 0.11 -0.04 3.93 4.00 2db7A1 LEU 17 H 0.01 0.27 -0.34 -0.55 8.37 7.76 2db7A1 LEU 17 HA 0.01 0.05 0.48 -0.75 4.35 4.14 2db7A1 LEU 17 HB2 -0.06 0.12 0.17 -0.04 1.64 1.84 2db7A1 LEU 17 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.54 2db7A1 LEU 17 HG -0.16 0.23 0.11 -0.04 1.64 1.78 2db7A1 LEU 17 HD13 -0.49 -0.01 -0.01 -0.04 0.93 0.38 2db7A1 LEU 17 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 2db7A1 GLY 18 H 0.10 0.61 -0.05 -0.55 8.43 8.54 2db7A1 GLY 18 HA2 0.07 0.01 0.48 -0.51 4.01 4.06 2db7A1 GLY 18 HA3 0.09 0.09 0.35 -0.51 4.01 4.03 2db7A1 PHE 19 H 0.22 0.57 -0.16 -0.55 8.34 8.41 2db7A1 PHE 19 HA 0.02 0.01 0.44 -0.75 4.62 4.35 2db7A1 PHE 19 HB2 0.05 0.09 0.14 -0.04 3.15 3.39 2db7A1 PHE 19 HB3 0.03 0.11 0.18 -0.04 3.06 3.34 2db7A1 PHE 19 HD2 0.06 0.01 -0.15 -0.04 7.28 7.16 2db7A1 PHE 19 HE2 0.01 0.04 -0.01 -0.04 7.38 7.38 2db7A1 PHE 19 HZ -0.06 -0.02 0.03 -0.04 7.32 7.23 2db7A1 ARG 20 H 0.21 0.60 -0.15 -0.55 8.46 8.57 2db7A1 ARG 20 HA 0.15 -0.01 0.52 -0.75 4.34 4.24 2db7A1 ARG 20 HB2 0.08 0.15 0.18 -0.04 1.90 2.27 2db7A1 ARG 20 HB3 0.07 -0.06 0.07 -0.04 1.80 1.83 2db7A1 ARG 20 HG2 0.16 -0.06 0.04 -0.04 1.67 1.76 2db7A1 ARG 20 HG3 0.21 0.04 0.06 -0.04 1.67 1.95 2db7A1 ARG 20 HD2 0.05 -0.04 0.01 -0.04 3.22 3.19 2db7A1 ARG 20 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 2db7A1 GLU 21 H 0.04 0.42 -0.39 -0.55 8.60 8.13 2db7A1 GLU 21 HA 0.01 0.02 0.48 -0.75 4.29 4.05 2db7A1 GLU 21 HB2 0.03 0.10 0.16 -0.04 2.09 2.33 2db7A1 GLU 21 HB3 0.01 0.15 0.16 -0.04 1.99 2.27 2db7A1 GLU 21 HG2 0.00 -0.06 -0.08 -0.04 2.34 2.17 2db7A1 GLU 21 HG3 0.01 -0.03 0.06 -0.04 2.34 2.35 2db7A1 CYS 22 H -0.06 0.47 -0.17 -0.55 8.50 8.19 2db7A1 CYS 22 HA -0.07 0.01 0.51 -0.75 4.58 4.28 2db7A1 CYS 22 HB2 -0.12 -0.01 0.12 -0.04 2.97 2.92 2db7A1 CYS 22 HB3 -0.24 0.25 0.25 -0.04 2.97 3.18 2db7A1 LEU 23 H -0.11 0.45 -0.08 -0.55 8.37 8.09 2db7A1 LEU 23 HA -0.07 0.00 0.40 -0.75 4.35 3.93 2db7A1 LEU 23 HB2 -0.00 0.07 0.10 -0.04 1.64 1.78 2db7A1 LEU 23 HB3 0.04 0.11 0.17 -0.04 1.64 1.92 2db7A1 LEU 23 HG 0.05 -0.05 0.06 -0.04 1.64 1.66 2db7A1 LEU 23 HD13 0.17 0.01 -0.12 -0.04 0.93 0.95 2db7A1 LEU 23 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.67 2db7A1 ALA 24 H 0.00 0.64 -0.23 -0.55 8.40 8.27 2db7A1 ALA 24 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 2db7A1 ALA 24 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 2db7A1 GLU 25 H -0.01 0.48 -0.22 -0.55 8.60 8.30 2db7A1 GLU 25 HA 0.03 -0.01 0.47 -0.75 4.29 4.02 2db7A1 GLU 25 HB2 -0.00 0.08 0.15 -0.04 2.09 2.28 2db7A1 GLU 25 HB3 -0.03 0.12 0.16 -0.04 1.99 2.20 2db7A1 GLU 25 HG2 -0.01 0.01 0.02 -0.04 2.34 2.31 2db7A1 GLU 25 HG3 -0.00 -0.03 -0.07 -0.04 2.34 2.19 2db7A1 VAL 26 H -0.01 0.58 -0.19 -0.55 8.24 8.07 2db7A1 VAL 26 HA 0.03 -0.01 0.45 -0.75 4.13 3.85 2db7A1 VAL 26 HB -0.01 0.20 0.22 -0.04 2.12 2.49 2db7A1 VAL 26 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.79 2db7A1 VAL 26 HG23 -0.06 0.06 0.02 -0.04 0.95 0.92 2db7A1 ALA 27 H 0.03 0.54 -0.08 -0.55 8.40 8.34 2db7A1 ALA 27 HA 0.04 -0.00 0.41 -0.75 4.34 4.03 2db7A1 ALA 27 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2db7A1 ARG 28 H 0.04 0.56 -0.12 -0.55 8.46 8.38 2db7A1 ARG 28 HA 0.01 0.02 0.46 -0.75 4.34 4.07 2db7A1 ARG 28 HB2 0.02 0.03 0.12 -0.04 1.90 2.03 2db7A1 ARG 28 HB3 0.05 0.08 0.21 -0.04 1.80 2.09 2db7A1 ARG 28 HG2 0.03 -0.02 -0.29 -0.04 1.67 1.34 2db7A1 ARG 28 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 2db7A1 ARG 28 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 2db7A1 ARG 28 HD3 0.03 0.02 0.00 -0.04 3.22 3.23 2db7A1 TYR 29 H 0.15 0.76 -0.05 -0.55 8.29 8.59 2db7A1 TYR 29 HA -0.01 -0.03 0.45 -0.75 4.56 4.22 2db7A1 TYR 29 HB2 -0.01 0.04 0.16 -0.04 3.06 3.21 2db7A1 TYR 29 HB3 -0.01 0.11 0.22 -0.04 2.98 3.26 2db7A1 TYR 29 HD2 -0.01 0.03 -0.06 -0.04 7.15 7.06 2db7A1 TYR 29 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2db7A1 LEU 30 H 0.12 0.69 -0.05 -0.55 8.37 8.58 2db7A1 LEU 30 HA -0.06 -0.04 0.44 -0.75 4.35 3.94 2db7A1 LEU 30 HB2 0.04 0.13 0.14 -0.04 1.64 1.90 2db7A1 LEU 30 HB3 0.02 -0.09 0.03 -0.04 1.64 1.56 2db7A1 LEU 30 HG 0.15 0.20 0.11 -0.04 1.64 2.07 2db7A1 LEU 30 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.87 2db7A1 LEU 30 HD23 0.14 -0.03 -0.01 -0.04 0.89 0.95 2db7A1 SER 31 H -0.02 0.46 -0.26 -0.55 8.46 8.10 2db7A1 SER 31 HA -0.03 0.24 0.49 -0.75 4.49 4.43 2db7A1 SER 31 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 2db7A1 SER 31 HB3 -0.01 0.04 0.22 -0.04 3.93 4.14 2db7A1 ILE 32 H -0.07 0.75 0.12 -0.55 8.25 8.51 2db7A1 ILE 32 HA -0.06 0.11 0.62 -0.75 4.18 4.10 2db7A1 ILE 32 HB -0.06 0.03 0.11 -0.04 1.89 1.93 2db7A1 ILE 32 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.39 2db7A1 ILE 32 HG13 -0.02 0.04 0.11 -0.04 1.21 1.30 2db7A1 ILE 32 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.76 2db7A1 ILE 32 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 2db7A1 ILE 33 H -0.27 0.40 0.14 -0.55 8.25 7.97 2db7A1 ILE 33 HA -0.16 0.12 0.70 -0.75 4.18 4.08 2db7A1 ILE 33 HB -1.20 0.12 0.19 -0.04 1.89 0.97 2db7A1 ILE 33 HG12 -0.20 -0.02 0.11 -0.04 1.49 1.34 2db7A1 ILE 33 HG13 -0.07 -0.03 0.05 -0.04 1.21 1.11 2db7A1 ILE 33 HG23 -0.19 -0.01 -0.08 -0.04 0.93 0.61 2db7A1 ILE 33 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 2db7A1 GLU 34 H -0.39 0.41 0.11 -0.55 8.60 8.19 2db7A1 GLU 34 HA -0.12 0.09 0.59 -0.75 4.29 4.10 2db7A1 GLU 34 HB2 -0.12 0.11 0.22 -0.04 2.09 2.26 2db7A1 GLU 34 HB3 -0.05 -0.06 0.12 -0.04 1.99 1.96 2db7A1 GLU 34 HG2 -0.40 0.00 -0.05 -0.04 2.34 1.85 2db7A1 GLU 34 HG3 0.08 -0.06 0.01 -0.04 2.34 2.33 2db7A1 GLY 35 H -0.12 0.05 -0.72 -0.55 8.43 7.10 2db7A1 GLY 35 HA2 -0.05 0.22 0.23 -0.51 4.01 3.91 2db7A1 GLY 35 HA3 -0.05 -0.02 0.29 -0.51 4.01 3.72 2db7A1 LEU 36 H -0.05 0.70 -0.02 -0.55 8.37 8.46 2db7A1 LEU 36 HA -0.02 0.03 0.74 -0.75 4.35 4.35 2db7A1 LEU 36 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2db7A1 LEU 36 HB3 -0.00 -0.14 0.02 -0.04 1.64 1.48 2db7A1 LEU 36 HG -0.03 0.12 -0.11 -0.04 1.64 1.58 2db7A1 LEU 36 HD13 0.01 -0.06 -0.01 -0.04 0.93 0.83 2db7A1 LEU 36 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.78 2db7A1 ASP 37 H -0.01 0.11 0.17 -0.55 8.40 8.13 2db7A1 ASP 37 HA -0.01 0.20 0.43 -0.75 4.63 4.50 2db7A1 ASP 37 HB2 -0.00 -0.10 0.19 -0.04 2.71 2.76 2db7A1 ASP 37 HB3 -0.01 0.14 0.12 -0.04 2.70 2.91 2db7A1 ALA 38 H -0.00 0.16 0.14 -0.55 8.40 8.16 2db7A1 ALA 38 HA 0.01 0.13 0.34 -0.75 4.34 4.06 2db7A1 ALA 38 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2db7A1 SER 39 H 0.00 -0.02 -0.44 -0.55 8.46 7.45 2db7A1 SER 39 HA 0.01 0.27 0.86 -0.75 4.49 4.86 2db7A1 SER 39 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.86 2db7A1 SER 39 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2db7A1 ASP 40 H 0.00 0.41 -0.24 -0.55 8.40 8.03 2db7A1 ASP 40 HA 0.00 0.10 0.40 -0.75 4.63 4.38 2db7A1 ASP 40 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.76 2db7A1 ASP 40 HB3 0.00 0.04 0.04 -0.04 2.70 2.75 2db7A1 PRO 41 HA 0.01 0.12 0.40 -0.51 4.44 4.46 2db7A1 PRO 41 HB2 0.00 -0.04 0.13 -0.04 2.28 2.33 2db7A1 PRO 41 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2db7A1 PRO 41 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 2db7A1 PRO 41 HG3 0.00 0.11 0.14 -0.04 2.03 2.25 2db7A1 PRO 41 HD2 0.00 0.04 0.23 -0.04 3.68 3.92 2db7A1 PRO 41 HD3 0.00 0.21 0.28 -0.04 3.65 4.10 2db7A1 LEU 42 H 0.01 0.15 -0.07 -0.55 8.37 7.91 2db7A1 LEU 42 HA 0.01 0.08 0.43 -0.75 4.35 4.12 2db7A1 LEU 42 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 2db7A1 LEU 42 HB3 0.01 -0.00 0.06 -0.04 1.64 1.67 2db7A1 LEU 42 HG 0.02 0.01 -0.24 -0.04 1.64 1.39 2db7A1 LEU 42 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2db7A1 LEU 42 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2db7A1 ARG 43 H 0.01 0.10 -0.25 -0.55 8.46 7.77 2db7A1 ARG 43 HA 0.03 0.03 0.37 -0.75 4.34 4.00 2db7A1 ARG 43 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 2db7A1 ARG 43 HB3 0.01 0.11 0.01 -0.04 1.80 1.89 2db7A1 ARG 43 HG2 0.02 0.01 -0.39 -0.04 1.67 1.26 2db7A1 ARG 43 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.55 2db7A1 ARG 43 HD2 0.01 0.07 -0.14 -0.04 3.22 3.11 2db7A1 ARG 43 HD3 0.01 0.22 -0.22 -0.04 3.22 3.19 2db7A1 VAL 44 H 0.02 0.54 -0.24 -0.55 8.24 8.00 2db7A1 VAL 44 HA 0.03 0.02 0.41 -0.75 4.13 3.83 2db7A1 VAL 44 HB 0.02 0.09 0.05 -0.04 2.12 2.23 2db7A1 VAL 44 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 2db7A1 VAL 44 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 2db7A1 ARG 45 H 0.02 0.58 -0.08 -0.55 8.46 8.42 2db7A1 ARG 45 HA 0.04 0.03 0.44 -0.75 4.34 4.10 2db7A1 ARG 45 HB2 0.01 0.04 0.19 -0.04 1.90 2.10 2db7A1 ARG 45 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 2db7A1 ARG 45 HG2 0.02 -0.04 0.03 -0.04 1.67 1.65 2db7A1 ARG 45 HG3 0.01 0.16 0.06 -0.04 1.67 1.87 2db7A1 ARG 45 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2db7A1 ARG 45 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2db7A1 LEU 46 H 0.03 0.70 -0.04 -0.55 8.37 8.51 2db7A1 LEU 46 HA 0.06 0.02 0.46 -0.75 4.35 4.14 2db7A1 LEU 46 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 2db7A1 LEU 46 HB3 0.03 0.09 0.15 -0.04 1.64 1.87 2db7A1 LEU 46 HG 0.03 -0.00 -0.26 -0.04 1.64 1.37 2db7A1 LEU 46 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 2db7A1 LEU 46 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2db7A1 VAL 47 H 0.05 0.62 -0.03 -0.55 8.24 8.34 2db7A1 VAL 47 HA 0.06 0.01 0.45 -0.75 4.13 3.89 2db7A1 VAL 47 HB 0.04 0.11 0.13 -0.04 2.12 2.36 2db7A1 VAL 47 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2db7A1 VAL 47 HG23 0.03 0.01 0.05 -0.04 0.95 1.00 2db7A1 SER 48 H 0.06 0.58 -0.19 -0.55 8.46 8.37 2db7A1 SER 48 HA 0.06 -0.00 0.46 -0.75 4.49 4.25 2db7A1 SER 48 HB2 0.05 -0.08 0.07 -0.04 3.95 3.95 2db7A1 SER 48 HB3 0.04 0.03 0.13 -0.04 3.93 4.10 2db7A1 HIS 49 H 0.17 0.52 -0.23 -0.55 8.41 8.32 2db7A1 HIS 49 HA 0.07 -0.00 0.43 -0.75 4.63 4.37 2db7A1 HIS 49 HB2 0.04 0.06 0.16 -0.04 3.26 3.49 2db7A1 HIS 49 HB3 0.04 0.17 0.23 -0.04 3.20 3.59 2db7A1 HIS 49 HD2 0.00 0.01 -0.11 -0.04 6.97 6.83 2db7A1 HIS 49 HE1 0.09 -0.00 -0.01 -0.04 7.75 7.78 2db7A1 LEU 50 H 0.14 0.52 -0.15 -0.55 8.37 8.34 2db7A1 LEU 50 HA 0.15 0.00 0.45 -0.75 4.35 4.20 2db7A1 LEU 50 HB2 0.11 0.15 0.18 -0.04 1.64 2.04 2db7A1 LEU 50 HB3 0.19 -0.06 0.05 -0.04 1.64 1.77 2db7A1 LEU 50 HG 0.12 0.23 0.10 -0.04 1.64 2.04 2db7A1 LEU 50 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 2db7A1 LEU 50 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2db7A1 ASN 51 H 0.09 0.50 -0.16 -0.55 8.53 8.41 2db7A1 ASN 51 HA 0.09 0.00 0.47 -0.75 4.76 4.57 2db7A1 ASN 51 HB2 0.05 0.10 0.24 -0.04 2.88 3.24 2db7A1 ASN 51 HB3 0.03 -0.03 -0.01 -0.04 2.79 2.74 2db7A1 ASN 51 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.96 2db7A1 ASN 51 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.68 2db7A1 ASN 52 H 0.02 0.69 -0.05 -0.55 8.53 8.64 2db7A1 ASN 52 HA -0.02 0.00 0.44 -0.75 4.76 4.43 2db7A1 ASN 52 HB2 -0.02 0.11 0.14 -0.04 2.88 3.07 2db7A1 ASN 52 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.72 2db7A1 ASN 52 HD21 0.04 -0.08 -0.05 -0.04 7.03 6.90 2db7A1 ASN 52 HD22 0.06 -0.03 -0.07 -0.04 7.74 7.66 2db7A1 TYR 53 H 0.01 0.53 -0.20 -0.55 8.29 8.07 2db7A1 TYR 53 HA -0.15 0.01 0.43 -0.75 4.56 4.10 2db7A1 TYR 53 HB2 -0.31 0.08 0.12 -0.04 3.06 2.91 2db7A1 TYR 53 HB3 -0.05 0.09 0.17 -0.04 2.98 3.14 2db7A1 TYR 53 HD2 -0.31 0.01 -0.10 -0.04 7.15 6.72 2db7A1 TYR 53 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 2db7A1 ALA 54 H -0.03 0.53 -0.14 -0.55 8.40 8.23 2db7A1 ALA 54 HA -0.47 -0.02 0.41 -0.75 4.34 3.51 2db7A1 ALA 54 HB3 -0.20 0.02 0.12 -0.04 1.41 1.30 2db7A1 SER 55 H -0.08 0.52 -0.13 -0.55 8.46 8.22 2db7A1 SER 55 HA -0.08 0.00 0.39 -0.75 4.49 4.06 2db7A1 SER 55 HB2 -0.05 -0.05 0.03 -0.04 3.95 3.84 2db7A1 SER 55 HB3 -0.04 0.01 0.10 -0.04 3.93 3.96 2db7A1 GLN 56 H -0.15 0.48 -0.25 -0.55 8.47 8.00 2db7A1 GLN 56 HA -0.10 -0.02 0.40 -0.75 4.36 3.88 2db7A1 GLN 56 HB2 -0.27 0.16 0.16 -0.04 2.15 2.16 2db7A1 GLN 56 HB3 -0.16 -0.09 0.02 -0.04 2.02 1.75 2db7A1 GLN 56 HG2 -0.08 -0.09 0.05 -0.04 2.40 2.24 2db7A1 GLN 56 HG3 -0.09 0.31 0.14 -0.04 2.39 2.70 2db7A1 GLN 56 HE21 -0.01 -0.08 -0.07 -0.04 6.97 6.77 2db7A1 GLN 56 HE22 -0.05 0.06 -0.26 -0.04 7.69 7.39 2db7A1 ARG 57 H -0.28 0.33 -0.36 -0.55 8.46 7.60 2db7A1 ARG 57 HA -0.17 0.05 0.35 -0.75 4.34 3.82 2db7A1 ARG 57 HB2 -0.26 0.10 0.11 -0.04 1.90 1.81 2db7A1 ARG 57 HB3 -0.18 -0.09 0.06 -0.04 1.80 1.56 2db7A1 ARG 57 HG2 -0.40 -0.06 -0.04 -0.04 1.67 1.13 2db7A1 ARG 57 HG3 -0.63 0.36 0.06 -0.04 1.67 1.42 2db7A1 ARG 57 HD2 -0.17 -0.04 -0.01 -0.04 3.22 2.95 2db7A1 ARG 57 HD3 -0.47 -0.04 -0.04 -0.04 3.22 2.63