============================================================================= 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 7 0.840 -3.556 -11.422 -4.880 -99.200 -91.000 PHE 9 1.000 -9.067 -2.390 -3.506 -99.200 -91.000 PHE 19 1.000 -3.965 -1.548 -4.953 -99.200 -91.000 TRP 36 1.040 -9.243 -1.257 4.867 -99.200 -91.000 TRP6 36 1.020 -9.833 -1.226 2.562 -99.200 -91.000 TYR 37 0.840 -0.817 -1.722 5.011 -99.200 -91.000 PHE 47 1.000 -7.839 5.783 4.718 -99.200 -91.000 TYR 52 0.840 -7.492 -7.277 -2.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4gbqA9 MET 1 H -0.05 0.00 0.18 -0.55 8.47 8.05 4gbqA9 MET 1 HA -0.06 -0.07 0.19 -0.75 4.52 3.83 4gbqA9 MET 1 HB2 -0.08 0.02 0.04 -0.04 2.15 2.09 4gbqA9 MET 1 HB3 -0.13 -0.00 -0.17 -0.04 2.03 1.68 4gbqA9 MET 1 HG2 -0.08 -0.07 -0.15 -0.04 2.63 2.29 4gbqA9 MET 1 HG3 -0.05 -0.04 0.01 -0.04 2.56 2.44 4gbqA9 MET 1 HE3 -0.13 -0.01 -0.08 -0.04 2.10 1.84 4gbqA9 GLU 2 H -0.07 0.21 0.07 -0.55 8.60 8.27 4gbqA9 GLU 2 HA -0.06 0.02 1.08 -0.75 4.29 4.58 4gbqA9 GLU 2 HB2 -0.05 0.02 0.28 -0.04 2.09 2.30 4gbqA9 GLU 2 HB3 -0.04 0.02 0.24 -0.04 1.99 2.16 4gbqA9 GLU 2 HG2 -0.04 0.28 0.24 -0.04 2.34 2.78 4gbqA9 GLU 2 HG3 -0.03 -0.06 0.10 -0.04 2.34 2.31 4gbqA9 ALA 3 HA -0.08 0.19 0.50 -0.75 4.34 4.20 4gbqA9 ALA 3 HB3 -0.16 -0.01 -0.15 -0.04 1.41 1.05 4gbqA9 ILE 4 H -0.07 0.28 0.17 -0.55 8.25 8.08 4gbqA9 ILE 4 HA -0.07 0.23 0.94 -0.75 4.18 4.53 4gbqA9 ILE 4 HB -0.04 -0.01 0.15 -0.04 1.89 1.95 4gbqA9 ILE 4 HG12 -0.04 0.11 -0.20 -0.04 1.49 1.32 4gbqA9 ILE 4 HG13 -0.04 -0.07 -0.44 -0.04 1.21 0.62 4gbqA9 ILE 4 HG23 -0.03 0.03 -0.24 -0.04 0.93 0.65 4gbqA9 ILE 4 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 4gbqA9 ALA 5 H -0.10 0.67 0.14 -0.55 8.40 8.56 4gbqA9 ALA 5 HA -0.15 0.06 0.41 -0.75 4.34 3.91 4gbqA9 ALA 5 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 4gbqA9 LYS 6 H 0.15 0.57 0.55 -0.55 8.42 9.15 4gbqA9 LYS 6 HA -0.06 0.09 0.60 -0.75 4.32 4.20 4gbqA9 LYS 6 HB2 0.27 0.18 -0.09 -0.04 1.87 2.19 4gbqA9 LYS 6 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.69 4gbqA9 LYS 6 HG2 0.03 0.10 -0.05 -0.04 1.46 1.50 4gbqA9 LYS 6 HG3 0.08 -0.04 -0.25 -0.04 1.46 1.21 4gbqA9 LYS 6 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 4gbqA9 LYS 6 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 4gbqA9 LYS 6 HE2 -0.12 -0.01 0.06 -0.04 2.99 2.88 4gbqA9 LYS 6 HE3 -0.04 0.06 -0.05 -0.04 2.99 2.91 4gbqA9 TYR 7 H 0.34 0.29 0.22 -0.55 8.29 8.59 4gbqA9 TYR 7 HA 0.05 0.13 0.68 -0.75 4.56 4.67 4gbqA9 TYR 7 HB2 -0.37 0.03 0.03 -0.04 3.06 2.70 4gbqA9 TYR 7 HB3 -0.10 -0.07 0.16 -0.04 2.98 2.92 4gbqA9 TYR 7 HD2 -0.13 -0.03 -0.06 -0.04 7.15 6.89 4gbqA9 TYR 7 HE2 -0.08 -0.01 -0.03 -0.04 6.85 6.69 4gbqA9 ASP 8 H 0.23 0.14 0.16 -0.55 8.40 8.37 4gbqA9 ASP 8 HA 0.17 -0.18 0.44 -0.75 4.63 4.31 4gbqA9 ASP 8 HB2 0.11 0.04 0.07 -0.04 2.71 2.89 4gbqA9 ASP 8 HB3 0.05 0.07 0.12 -0.04 2.70 2.90 4gbqA9 PHE 9 H -0.14 0.35 0.08 -0.55 8.34 8.08 4gbqA9 PHE 9 HA -0.20 0.07 0.44 -0.75 4.62 4.17 4gbqA9 PHE 9 HB2 -0.72 0.12 -0.20 -0.04 3.15 2.32 4gbqA9 PHE 9 HB3 -2.21 -0.06 -0.02 -0.04 3.06 0.73 4gbqA9 PHE 9 HD2 -0.47 0.10 -0.04 -0.04 7.28 6.83 4gbqA9 PHE 9 HE2 -0.18 -0.03 -0.06 -0.04 7.38 7.07 4gbqA9 PHE 9 HZ 0.13 -0.03 -0.06 -0.04 7.32 7.32 4gbqA9 LYS 10 H -0.99 0.22 0.05 -0.55 8.42 7.15 4gbqA9 LYS 10 HA -0.26 0.07 0.90 -0.75 4.32 4.28 4gbqA9 LYS 10 HB2 -0.28 -0.02 0.10 -0.04 1.87 1.63 4gbqA9 LYS 10 HB3 -0.19 0.10 0.00 -0.04 1.79 1.66 4gbqA9 LYS 10 HG2 -0.15 -0.02 -0.27 -0.04 1.46 0.98 4gbqA9 LYS 10 HG3 -0.11 -0.00 -0.04 -0.04 1.46 1.27 4gbqA9 LYS 10 HD2 -0.08 0.03 0.02 -0.04 1.69 1.61 4gbqA9 LYS 10 HD3 -0.09 0.02 0.12 -0.04 1.68 1.69 4gbqA9 LYS 10 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 4gbqA9 LYS 10 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 4gbqA9 ALA 11 H -0.14 0.09 -0.01 -0.55 8.40 7.79 4gbqA9 ALA 11 HA 0.05 -0.01 0.16 -0.75 4.34 3.79 4gbqA9 ALA 11 HB3 0.06 0.01 -0.21 -0.04 1.41 1.23 4gbqA9 THR 12 H 0.07 0.04 0.15 -0.55 8.28 7.99 4gbqA9 THR 12 HA -0.04 0.26 0.86 -0.75 4.39 4.71 4gbqA9 THR 12 HB -0.01 0.03 0.10 -0.04 4.32 4.40 4gbqA9 THR 12 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 4gbqA9 ALA 13 H 0.03 0.04 0.14 -0.55 8.40 8.06 4gbqA9 ALA 13 HA -0.01 0.19 0.63 -0.75 4.34 4.39 4gbqA9 ALA 13 HB3 -0.04 0.03 -0.00 -0.04 1.41 1.35 4gbqA9 ASP 14 H 0.00 0.19 0.15 -0.55 8.40 8.20 4gbqA9 ASP 14 HA 0.02 0.12 0.35 -0.75 4.63 4.37 4gbqA9 ASP 14 HB2 0.01 0.00 0.19 -0.04 2.71 2.86 4gbqA9 ASP 14 HB3 0.02 -0.02 0.10 -0.04 2.70 2.75 4gbqA9 ASP 15 H 0.05 -0.01 -0.31 -0.55 8.40 7.58 4gbqA9 ASP 15 HA 0.11 0.19 0.45 -0.75 4.63 4.63 4gbqA9 ASP 15 HB2 0.43 0.02 0.14 -0.04 2.71 3.25 4gbqA9 ASP 15 HB3 0.11 -0.00 0.06 -0.04 2.70 2.83 4gbqA9 GLU 16 H 0.11 0.27 -0.25 -0.55 8.60 8.18 4gbqA9 GLU 16 HA 0.25 0.06 0.87 -0.75 4.29 4.72 4gbqA9 GLU 16 HB2 0.14 -0.08 0.15 -0.04 2.09 2.26 4gbqA9 GLU 16 HB3 0.29 0.06 0.02 -0.04 1.99 2.31 4gbqA9 GLU 16 HG2 0.37 0.21 -0.10 -0.04 2.34 2.77 4gbqA9 GLU 16 HG3 0.10 -0.11 -0.15 -0.04 2.34 2.14 4gbqA9 LEU 17 H 0.25 0.48 0.14 -0.55 8.37 8.69 4gbqA9 LEU 17 HA 0.12 0.16 0.83 -0.75 4.35 4.71 4gbqA9 LEU 17 HB2 0.10 0.02 -0.08 -0.04 1.64 1.64 4gbqA9 LEU 17 HB3 0.09 -0.02 -0.39 -0.04 1.64 1.29 4gbqA9 LEU 17 HG 0.23 -0.01 -0.26 -0.04 1.64 1.56 4gbqA9 LEU 17 HD13 0.16 0.02 -0.20 -0.04 0.93 0.87 4gbqA9 LEU 17 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.75 4gbqA9 SER 18 H 0.13 0.14 0.10 -0.55 8.46 8.28 4gbqA9 SER 18 HA 0.11 0.01 0.47 -0.75 4.49 4.32 4gbqA9 SER 18 HB2 0.08 0.01 0.09 -0.04 3.95 4.08 4gbqA9 SER 18 HB3 0.04 0.13 0.11 -0.04 3.93 4.17 4gbqA9 PHE 19 H -0.10 0.55 0.33 -0.55 8.34 8.57 4gbqA9 PHE 19 HA 0.09 0.07 0.26 -0.75 4.62 4.28 4gbqA9 PHE 19 HB2 0.10 -0.12 0.15 -0.04 3.15 3.23 4gbqA9 PHE 19 HB3 0.11 0.22 0.11 -0.04 3.06 3.46 4gbqA9 PHE 19 HD2 0.17 0.04 -0.38 -0.04 7.28 7.07 4gbqA9 PHE 19 HE2 0.14 0.09 -0.10 -0.04 7.38 7.47 4gbqA9 PHE 19 HZ -0.13 0.00 -0.14 -0.04 7.32 7.01 4gbqA9 LYS 20 H 0.33 0.25 0.18 -0.55 8.42 8.63 4gbqA9 LYS 20 HA 0.12 0.03 0.76 -0.75 4.32 4.48 4gbqA9 LYS 20 HB2 0.11 -0.01 0.01 -0.04 1.87 1.94 4gbqA9 LYS 20 HB3 0.08 0.08 -0.05 -0.04 1.79 1.86 4gbqA9 LYS 20 HG2 0.05 0.02 -0.01 -0.04 1.46 1.48 4gbqA9 LYS 20 HG3 0.07 0.14 -0.41 -0.04 1.46 1.21 4gbqA9 LYS 20 HD2 0.06 0.01 -0.07 -0.04 1.69 1.65 4gbqA9 LYS 20 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 4gbqA9 LYS 20 HE2 0.05 0.04 -0.12 -0.04 2.99 2.92 4gbqA9 LYS 20 HE3 0.10 -0.12 -0.22 -0.04 2.99 2.71 4gbqA9 ARG 21 H 0.15 0.05 -0.06 -0.55 8.46 8.05 4gbqA9 ARG 21 HA 0.19 0.07 -0.17 -0.75 4.34 3.67 4gbqA9 ARG 21 HB2 0.09 -0.15 -0.14 -0.04 1.90 1.65 4gbqA9 ARG 21 HB3 0.04 -0.01 0.08 -0.04 1.80 1.86 4gbqA9 ARG 21 HG2 -0.05 0.12 -0.49 -0.04 1.67 1.21 4gbqA9 ARG 21 HG3 -0.11 0.01 -0.07 -0.04 1.67 1.46 4gbqA9 ARG 21 HD2 -0.02 -0.08 -0.01 -0.04 3.22 3.07 4gbqA9 ARG 21 HD3 -0.03 0.05 -0.25 -0.04 3.22 2.95 4gbqA9 GLY 22 H 0.11 0.01 0.16 -0.55 8.43 8.17 4gbqA9 GLY 22 HA2 0.01 0.09 0.37 -0.51 4.01 3.97 4gbqA9 GLY 22 HA3 0.03 0.09 0.74 -0.51 4.01 4.36 4gbqA9 ASP 23 H 0.10 0.34 0.24 -0.55 8.40 8.53 4gbqA9 ASP 23 HA 0.03 0.01 0.43 -0.75 4.63 4.35 4gbqA9 ASP 23 HB2 0.07 -0.09 0.12 -0.04 2.71 2.77 4gbqA9 ASP 23 HB3 0.02 0.11 -0.06 -0.04 2.70 2.73 4gbqA9 ILE 24 H -0.00 0.07 0.25 -0.55 8.25 8.02 4gbqA9 ILE 24 HA -0.04 0.20 0.93 -0.75 4.18 4.52 4gbqA9 ILE 24 HB -0.01 -0.09 0.19 -0.04 1.89 1.94 4gbqA9 ILE 24 HG12 -0.02 0.09 0.03 -0.04 1.49 1.56 4gbqA9 ILE 24 HG13 -0.01 -0.05 0.10 -0.04 1.21 1.21 4gbqA9 ILE 24 HG23 -0.03 0.04 0.01 -0.04 0.93 0.91 4gbqA9 ILE 24 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.85 4gbqA9 LEU 25 H -0.06 0.77 0.24 -0.55 8.37 8.78 4gbqA9 LEU 25 HA -0.05 0.21 0.81 -0.75 4.35 4.56 4gbqA9 LEU 25 HB2 -0.12 0.03 -0.37 -0.04 1.64 1.14 4gbqA9 LEU 25 HB3 -0.10 -0.05 -0.16 -0.04 1.64 1.29 4gbqA9 LEU 25 HG -0.11 0.01 -0.47 -0.04 1.64 1.03 4gbqA9 LEU 25 HD13 -0.30 -0.01 -0.27 -0.04 0.93 0.32 4gbqA9 LEU 25 HD23 -0.17 -0.01 -0.29 -0.04 0.89 0.38 4gbqA9 LYS 26 H -0.05 0.20 0.25 -0.55 8.42 8.27 4gbqA9 LYS 26 HA -0.05 0.26 0.97 -0.75 4.32 4.74 4gbqA9 LYS 26 HB2 -0.03 0.03 0.15 -0.04 1.87 1.99 4gbqA9 LYS 26 HB3 -0.03 -0.11 0.19 -0.04 1.79 1.80 4gbqA9 LYS 26 HG2 -0.04 0.14 0.09 -0.04 1.46 1.62 4gbqA9 LYS 26 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.41 4gbqA9 LYS 26 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 4gbqA9 LYS 26 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 4gbqA9 LYS 26 HE2 -0.03 -0.07 -0.10 -0.04 2.99 2.76 4gbqA9 LYS 26 HE3 -0.03 0.12 -0.12 -0.04 2.99 2.92 4gbqA9 VAL 27 H -0.09 0.58 0.09 -0.55 8.24 8.27 4gbqA9 VAL 27 HA -0.07 0.02 0.31 -0.75 4.13 3.63 4gbqA9 VAL 27 HB -0.15 -0.10 0.05 -0.04 2.12 1.88 4gbqA9 VAL 27 HG13 -0.19 -0.03 -0.22 -0.04 0.97 0.49 4gbqA9 VAL 27 HG23 -0.26 -0.03 -0.33 -0.04 0.95 0.29 4gbqA9 LEU 28 H -0.04 0.26 0.51 -0.55 8.37 8.56 4gbqA9 LEU 28 HA -0.03 0.03 0.74 -0.75 4.35 4.33 4gbqA9 LEU 28 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 4gbqA9 LEU 28 HB3 -0.03 -0.02 0.14 -0.04 1.64 1.69 4gbqA9 LEU 28 HG -0.02 -0.02 -0.01 -0.04 1.64 1.54 4gbqA9 LEU 28 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 4gbqA9 LEU 28 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 4gbqA9 ASN 29 H -0.02 0.22 0.13 -0.55 8.53 8.31 4gbqA9 ASN 29 HA 0.01 0.01 0.32 -0.75 4.76 4.35 4gbqA9 ASN 29 HB2 0.01 -0.01 -0.25 -0.04 2.88 2.59 4gbqA9 ASN 29 HB3 0.03 0.07 0.12 -0.04 2.79 2.97 4gbqA9 ASN 29 HD21 0.04 0.03 -0.05 -0.04 7.03 7.00 4gbqA9 ASN 29 HD22 0.04 0.02 -0.04 -0.04 7.74 7.72 4gbqA9 GLU 30 H 0.06 0.17 -0.05 -0.55 8.60 8.23 4gbqA9 GLU 30 HA 0.18 -0.04 0.45 -0.75 4.29 4.13 4gbqA9 GLU 30 HB2 0.28 0.01 0.09 -0.04 2.09 2.42 4gbqA9 GLU 30 HB3 0.14 0.17 -0.03 -0.04 1.99 2.23 4gbqA9 GLU 30 HG2 0.00 0.06 -0.17 -0.04 2.34 2.19 4gbqA9 GLU 30 HG3 0.05 -0.03 0.07 -0.04 2.34 2.39 4gbqA9 GLU 31 H 0.16 0.12 -0.06 -0.55 8.60 8.28 4gbqA9 GLU 31 HA 0.09 0.08 0.41 -0.75 4.29 4.11 4gbqA9 GLU 31 HB2 0.05 0.04 0.15 -0.04 2.09 2.29 4gbqA9 GLU 31 HB3 0.06 0.20 0.07 -0.04 1.99 2.27 4gbqA9 GLU 31 HG2 0.06 -0.18 -0.33 -0.04 2.34 1.85 4gbqA9 GLU 31 HG3 0.08 0.03 -0.04 -0.04 2.34 2.36 4gbqA9 CYS 32 H 0.13 0.04 -0.00 -0.55 8.50 8.12 4gbqA9 CYS 32 HA 0.07 0.24 0.79 -0.75 4.58 4.92 4gbqA9 CYS 32 HB2 0.26 0.07 -0.04 -0.04 2.97 3.22 4gbqA9 CYS 32 HB3 0.24 -0.09 0.07 -0.04 2.97 3.15 4gbqA9 ASP 33 H 0.11 0.08 0.04 -0.55 8.40 8.09 4gbqA9 ASP 33 HA 0.04 0.16 0.55 -0.75 4.63 4.62 4gbqA9 ASP 33 HB2 0.03 -0.06 -0.06 -0.04 2.71 2.58 4gbqA9 ASP 33 HB3 0.06 0.06 -0.11 -0.04 2.70 2.66 4gbqA9 GLN 34 H 0.05 0.27 0.10 -0.55 8.47 8.35 4gbqA9 GLN 34 HA 0.03 0.02 0.41 -0.75 4.36 4.06 4gbqA9 GLN 34 HB2 0.02 0.05 0.07 -0.04 2.15 2.24 4gbqA9 GLN 34 HB3 0.04 0.00 0.12 -0.04 2.02 2.13 4gbqA9 GLN 34 HG2 0.01 0.03 0.07 -0.04 2.40 2.47 4gbqA9 GLN 34 HG3 0.02 0.04 0.04 -0.04 2.39 2.44 4gbqA9 GLN 34 HE21 0.02 0.02 0.06 -0.04 6.97 7.03 4gbqA9 GLN 34 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 4gbqA9 ASN 35 H -0.09 0.15 0.45 -0.55 8.53 8.50 4gbqA9 ASN 35 HA -0.25 -0.02 0.41 -0.75 4.76 4.15 4gbqA9 ASN 35 HB2 0.20 0.03 -0.30 -0.04 2.88 2.77 4gbqA9 ASN 35 HB3 -0.13 -0.06 0.06 -0.04 2.79 2.62 4gbqA9 ASN 35 HD21 0.12 -0.04 0.01 -0.04 7.03 7.08 4gbqA9 ASN 35 HD22 0.03 -0.02 0.05 -0.04 7.74 7.76 4gbqA9 TRP 36 H 0.06 0.43 0.39 -0.55 7.97 8.30 4gbqA9 TRP 36 HA -0.20 0.18 0.97 -0.75 4.62 4.82 4gbqA9 TRP 36 HB2 -0.03 -0.01 0.01 -0.04 3.23 3.15 4gbqA9 TRP 36 HB3 0.10 -0.01 0.05 -0.04 3.23 3.33 4gbqA9 TRP 36 HD1 -0.10 0.02 -0.32 -0.04 7.22 6.78 4gbqA9 TRP 36 HE1 -0.07 0.02 -0.12 -0.04 10.20 9.98 4gbqA9 TRP 36 HE3 0.06 -0.03 -0.37 -0.04 7.59 7.21 4gbqA9 TRP 36 HZ2 -0.04 0.02 -0.06 -0.04 7.44 7.32 4gbqA9 TRP 36 HZ3 0.01 0.04 -0.14 -0.04 7.13 7.00 4gbqA9 TRP 36 HH2 0.08 0.02 -0.06 -0.04 7.19 7.19 4gbqA9 TYR 37 H 0.28 0.59 0.37 -0.55 8.29 8.98 4gbqA9 TYR 37 HA 0.15 0.05 0.71 -0.75 4.56 4.71 4gbqA9 TYR 37 HB2 0.02 0.02 -0.10 -0.04 3.06 2.95 4gbqA9 TYR 37 HB3 0.02 0.10 -0.13 -0.04 2.98 2.93 4gbqA9 TYR 37 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.03 4gbqA9 TYR 37 HE2 -0.02 0.07 -0.10 -0.04 6.85 6.76 4gbqA9 LYS 38 H 0.17 0.38 0.10 -0.55 8.42 8.52 4gbqA9 LYS 38 HA -0.12 0.23 0.79 -0.75 4.32 4.45 4gbqA9 LYS 38 HB2 -0.11 -0.18 -0.06 -0.04 1.87 1.48 4gbqA9 LYS 38 HB3 -0.04 0.28 0.09 -0.04 1.79 2.09 4gbqA9 LYS 38 HG2 -0.22 0.05 -0.09 -0.04 1.46 1.15 4gbqA9 LYS 38 HG3 -0.65 -0.08 -0.10 -0.04 1.46 0.59 4gbqA9 LYS 38 HD2 -0.08 0.26 0.01 -0.04 1.69 1.84 4gbqA9 LYS 38 HD3 -0.13 -0.03 -0.08 -0.04 1.68 1.40 4gbqA9 LYS 38 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 4gbqA9 LYS 38 HE3 -0.18 -0.01 -0.06 -0.04 2.99 2.70 4gbqA9 ALA 39 H -0.01 0.53 0.24 -0.55 8.40 8.61 4gbqA9 ALA 39 HA -0.03 0.06 1.07 -0.75 4.34 4.68 4gbqA9 ALA 39 HB3 -0.03 -0.03 -0.34 -0.04 1.41 0.97 4gbqA9 GLU 40 H -0.03 0.47 0.40 -0.55 8.60 8.89 4gbqA9 GLU 40 HA -0.00 0.25 1.14 -0.75 4.29 4.92 4gbqA9 GLU 40 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.12 4gbqA9 GLU 40 HB3 -0.02 -0.02 0.26 -0.04 1.99 2.17 4gbqA9 GLU 40 HG2 -0.00 -0.07 -0.17 -0.04 2.34 2.05 4gbqA9 GLU 40 HG3 -0.00 0.09 0.02 -0.04 2.34 2.41 4gbqA9 LEU 41 H 0.02 0.65 0.35 -0.55 8.37 8.84 4gbqA9 LEU 41 HA 0.02 0.03 0.61 -0.75 4.35 4.26 4gbqA9 LEU 41 HB2 0.07 0.01 -0.17 -0.04 1.64 1.51 4gbqA9 LEU 41 HB3 0.08 0.03 -0.26 -0.04 1.64 1.45 4gbqA9 LEU 41 HG -0.01 0.11 -0.19 -0.04 1.64 1.50 4gbqA9 LEU 41 HD13 0.06 0.01 -0.14 -0.04 0.93 0.82 4gbqA9 LEU 41 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 4gbqA9 ASN 42 H 0.03 0.19 0.17 -0.55 8.53 8.37 4gbqA9 ASN 42 HA 0.03 0.04 0.36 -0.75 4.76 4.44 4gbqA9 ASN 42 HB2 0.08 -0.01 -0.39 -0.04 2.88 2.51 4gbqA9 ASN 42 HB3 0.06 0.09 -0.00 -0.04 2.79 2.90 4gbqA9 ASN 42 HD21 0.04 -0.01 0.01 -0.04 7.03 7.03 4gbqA9 ASN 42 HD22 0.04 0.03 0.10 -0.04 7.74 7.86 4gbqA9 GLY 43 H 0.02 0.03 -0.23 -0.55 8.43 7.70 4gbqA9 GLY 43 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 4gbqA9 GLY 43 HA3 0.02 0.08 0.45 -0.51 4.01 4.05 4gbqA9 LYS 44 H 0.02 0.36 -0.20 -0.55 8.42 8.04 4gbqA9 LYS 44 HA 0.01 0.11 0.68 -0.75 4.32 4.37 4gbqA9 LYS 44 HB2 0.05 0.10 -0.04 -0.04 1.87 1.93 4gbqA9 LYS 44 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 4gbqA9 LYS 44 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 4gbqA9 LYS 44 HG3 0.03 0.09 -0.44 -0.04 1.46 1.10 4gbqA9 LYS 44 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 4gbqA9 LYS 44 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 4gbqA9 LYS 44 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 4gbqA9 LYS 44 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 4gbqA9 ASP 45 H 0.01 0.25 0.16 -0.55 8.40 8.27 4gbqA9 ASP 45 HA -0.01 0.32 1.01 -0.75 4.63 5.19 4gbqA9 ASP 45 HB2 -0.02 -0.03 -0.15 -0.04 2.71 2.48 4gbqA9 ASP 45 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.67 4gbqA9 GLY 46 H -0.03 0.51 0.32 -0.55 8.43 8.68 4gbqA9 GLY 46 HA2 -0.21 0.13 0.56 -0.51 4.01 3.98 4gbqA9 GLY 46 HA3 0.01 0.01 0.24 -0.51 4.01 3.77 4gbqA9 PHE 47 H 0.03 0.65 0.44 -0.55 8.34 8.90 4gbqA9 PHE 47 HA 0.21 0.32 0.68 -0.75 4.62 5.07 4gbqA9 PHE 47 HB2 0.04 -0.08 -0.03 -0.04 3.15 3.04 4gbqA9 PHE 47 HB3 0.25 -0.05 -0.01 -0.04 3.06 3.21 4gbqA9 PHE 47 HD2 0.08 -0.01 -0.13 -0.04 7.28 7.18 4gbqA9 PHE 47 HE2 0.03 -0.04 -0.06 -0.04 7.38 7.27 4gbqA9 PHE 47 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 4gbqA9 ILE 48 H 0.48 0.39 0.41 -0.55 8.25 8.99 4gbqA9 ILE 48 HA 0.33 0.13 0.67 -0.75 4.18 4.56 4gbqA9 ILE 48 HB 0.18 0.04 -0.08 -0.04 1.89 1.99 4gbqA9 ILE 48 HG12 0.20 0.24 0.01 -0.04 1.49 1.90 4gbqA9 ILE 48 HG13 0.16 -0.12 -0.19 -0.04 1.21 1.02 4gbqA9 ILE 48 HG23 0.35 0.07 -0.24 -0.04 0.93 1.07 4gbqA9 ILE 48 HD13 -0.06 -0.00 -0.25 -0.04 0.88 0.52 4gbqA9 PRO 49 HA -1.62 0.20 0.66 -0.51 4.44 3.17 4gbqA9 PRO 49 HB2 -0.72 -0.11 -0.06 -0.04 2.28 1.34 4gbqA9 PRO 49 HB3 -1.91 0.07 0.11 -0.04 2.02 0.25 4gbqA9 PRO 49 HG2 -1.37 0.03 0.04 -0.04 2.03 0.69 4gbqA9 PRO 49 HG3 -1.40 0.06 0.04 -0.04 2.03 0.68 4gbqA9 PRO 49 HD2 -0.77 0.12 0.11 -0.04 3.68 3.11 4gbqA9 PRO 49 HD3 -1.08 0.13 0.15 -0.04 3.65 2.81 4gbqA9 LYS 50 H -0.78 0.57 0.15 -0.55 8.42 7.81 4gbqA9 LYS 50 HA -0.28 0.12 0.18 -0.75 4.32 3.59 4gbqA9 LYS 50 HB2 -0.26 0.07 -0.01 -0.04 1.87 1.63 4gbqA9 LYS 50 HB3 -1.25 -0.01 -0.11 -0.04 1.79 0.37 4gbqA9 LYS 50 HG2 -0.47 0.08 0.06 -0.04 1.46 1.10 4gbqA9 LYS 50 HG3 -0.25 0.01 -0.04 -0.04 1.46 1.14 4gbqA9 LYS 50 HD2 -0.28 -0.01 -0.05 -0.04 1.69 1.31 4gbqA9 LYS 50 HD3 -0.18 -0.02 -0.06 -0.04 1.68 1.38 4gbqA9 LYS 50 HE2 -0.06 0.05 -0.09 -0.04 2.99 2.85 4gbqA9 LYS 50 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.86 4gbqA9 ASN 51 H -0.26 0.10 -0.02 -0.55 8.53 7.80 4gbqA9 ASN 51 HA -0.06 0.16 0.37 -0.75 4.76 4.47 4gbqA9 ASN 51 HB2 -0.09 0.03 0.11 -0.04 2.88 2.89 4gbqA9 ASN 51 HB3 -0.08 -0.00 0.09 -0.04 2.79 2.75 4gbqA9 ASN 51 HD21 0.15 0.05 -0.21 -0.04 7.03 6.98 4gbqA9 ASN 51 HD22 0.07 -0.00 -0.04 -0.04 7.74 7.73 4gbqA9 TYR 52 H 0.09 0.11 -0.53 -0.55 8.29 7.41 4gbqA9 TYR 52 HA 0.08 0.10 0.56 -0.75 4.56 4.54 4gbqA9 TYR 52 HB2 -0.13 0.12 0.00 -0.04 3.06 3.01 4gbqA9 TYR 52 HB3 0.29 -0.04 -0.02 -0.04 2.98 3.17 4gbqA9 TYR 52 HD2 0.05 -0.01 -0.21 -0.04 7.15 6.94 4gbqA9 TYR 52 HE2 0.07 0.08 -0.01 -0.04 6.85 6.94 4gbqA9 ILE 53 H 0.07 0.44 -0.11 -0.55 8.25 8.09 4gbqA9 ILE 53 HA 0.06 0.08 0.83 -0.75 4.18 4.41 4gbqA9 ILE 53 HB -0.12 -0.06 -0.25 -0.04 1.89 1.42 4gbqA9 ILE 53 HG12 -0.03 0.13 -0.24 -0.04 1.49 1.32 4gbqA9 ILE 53 HG13 -0.12 -0.12 -0.36 -0.04 1.21 0.57 4gbqA9 ILE 53 HG23 -0.08 0.02 -0.30 -0.04 0.93 0.53 4gbqA9 ILE 53 HD13 0.02 -0.01 -0.30 -0.04 0.88 0.55 4gbqA9 GLU 54 H 0.01 0.50 0.25 -0.55 8.60 8.81 4gbqA9 GLU 54 HA 0.04 0.14 0.90 -0.75 4.29 4.62 4gbqA9 GLU 54 HB2 0.02 0.01 -0.02 -0.04 2.09 2.06 4gbqA9 GLU 54 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 4gbqA9 GLU 54 HG2 -0.01 0.27 -0.10 -0.04 2.34 2.46 4gbqA9 GLU 54 HG3 0.01 -0.11 0.11 -0.04 2.34 2.32 4gbqA9 MET 55 H 0.00 0.12 0.15 -0.55 8.47 8.19 4gbqA9 MET 55 HA -0.10 0.09 0.60 -0.75 4.52 4.37 4gbqA9 MET 55 HB2 -0.04 0.02 -0.06 -0.04 2.15 2.03 4gbqA9 MET 55 HB3 -0.11 -0.03 -0.01 -0.04 2.03 1.83 4gbqA9 MET 55 HG2 -0.10 0.00 -0.05 -0.04 2.63 2.44 4gbqA9 MET 55 HG3 -0.13 0.03 -0.13 -0.04 2.56 2.29 4gbqA9 MET 55 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 4gbqA9 LYS 56 H -0.07 0.12 0.02 -0.55 8.42 7.93 4gbqA9 LYS 56 HA -0.03 0.17 0.72 -0.75 4.32 4.43 4gbqA9 LYS 56 HB2 -0.04 0.02 0.14 -0.04 1.87 1.95 4gbqA9 LYS 56 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 4gbqA9 LYS 56 HG2 -0.03 0.11 -0.53 -0.04 1.46 0.97 4gbqA9 LYS 56 HG3 -0.03 -0.01 -0.12 -0.04 1.46 1.27 4gbqA9 LYS 56 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 4gbqA9 LYS 56 HD3 -0.02 0.03 0.06 -0.04 1.68 1.70 4gbqA9 LYS 56 HE2 -0.02 0.08 0.05 -0.04 2.99 3.06 4gbqA9 LYS 56 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 4gbqA9 PRO 57 HA -0.04 0.14 0.51 -0.51 4.44 4.54 4gbqA9 PRO 57 HB2 -0.02 0.05 0.07 -0.04 2.28 2.34 4gbqA9 PRO 57 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 4gbqA9 PRO 57 HG2 -0.02 0.06 0.03 -0.04 2.03 2.06 4gbqA9 PRO 57 HG3 -0.03 0.03 -0.01 -0.04 2.03 1.99 4gbqA9 PRO 57 HD2 -0.02 0.17 0.06 -0.04 3.68 3.85 4gbqA9 PRO 57 HD3 -0.04 0.04 -0.19 -0.04 3.65 3.42