============================================================================= 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 -3.677 -11.486 -4.983 -99.200 -91.000 PHE 9 1.000 -9.022 -2.324 -3.526 -99.200 -91.000 PHE 19 1.000 -3.912 -1.512 -4.925 -99.200 -91.000 TRP 36 1.040 -9.097 -1.238 4.770 -99.200 -91.000 TRP6 36 1.020 -9.641 -1.197 2.415 -99.200 -91.000 TYR 37 0.840 -0.472 -1.711 5.207 -99.200 -91.000 PHE 47 1.000 -7.637 5.402 4.839 -99.200 -91.000 TYR 52 0.840 -7.434 -7.221 -2.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4gbqA13 MET 1 H -0.06 0.00 0.18 -0.55 8.47 8.04 4gbqA13 MET 1 HA -0.05 -0.03 0.23 -0.75 4.52 3.92 4gbqA13 MET 1 HB2 -0.08 -0.04 -0.07 -0.04 2.15 1.92 4gbqA13 MET 1 HB3 -0.06 -0.04 0.06 -0.04 2.03 1.95 4gbqA13 MET 1 HG2 -0.12 0.02 -0.08 -0.04 2.63 2.42 4gbqA13 MET 1 HG3 -0.17 0.03 -0.24 -0.04 2.56 2.14 4gbqA13 MET 1 HE3 -0.30 -0.01 -0.10 -0.04 2.10 1.65 4gbqA13 GLU 2 H -0.07 0.30 0.14 -0.55 8.60 8.43 4gbqA13 GLU 2 HA -0.06 0.19 0.83 -0.75 4.29 4.49 4gbqA13 GLU 2 HB2 -0.05 0.07 0.17 -0.04 2.09 2.25 4gbqA13 GLU 2 HB3 -0.05 0.06 0.04 -0.04 1.99 2.00 4gbqA13 GLU 2 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 4gbqA13 GLU 2 HG3 -0.04 -0.09 -0.13 -0.04 2.34 2.03 4gbqA13 ALA 3 H -0.08 0.38 0.30 -0.55 8.40 8.46 4gbqA13 ALA 3 HA -0.12 0.23 0.90 -0.75 4.34 4.60 4gbqA13 ALA 3 HB3 -0.14 0.03 -0.18 -0.04 1.41 1.08 4gbqA13 ILE 4 H -0.08 0.22 0.15 -0.55 8.25 7.99 4gbqA13 ILE 4 HA -0.06 0.23 0.95 -0.75 4.18 4.55 4gbqA13 ILE 4 HB -0.03 -0.00 0.17 -0.04 1.89 1.98 4gbqA13 ILE 4 HG12 -0.04 0.10 -0.16 -0.04 1.49 1.35 4gbqA13 ILE 4 HG13 -0.05 -0.08 -0.55 -0.04 1.21 0.50 4gbqA13 ILE 4 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.69 4gbqA13 ILE 4 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 4gbqA13 ALA 5 H -0.06 0.65 0.15 -0.55 8.40 8.59 4gbqA13 ALA 5 HA -0.09 0.09 0.56 -0.75 4.34 4.14 4gbqA13 ALA 5 HB3 0.01 -0.01 0.04 -0.04 1.41 1.42 4gbqA13 LYS 6 H 0.14 0.64 0.54 -0.55 8.42 9.19 4gbqA13 LYS 6 HA -0.07 0.08 0.51 -0.75 4.32 4.09 4gbqA13 LYS 6 HB2 0.26 0.16 -0.12 -0.04 1.87 2.13 4gbqA13 LYS 6 HB3 -0.02 -0.06 -0.04 -0.04 1.79 1.63 4gbqA13 LYS 6 HG2 0.02 0.04 -0.16 -0.04 1.46 1.32 4gbqA13 LYS 6 HG3 0.08 0.03 -0.45 -0.04 1.46 1.08 4gbqA13 LYS 6 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 4gbqA13 LYS 6 HD3 -0.00 -0.03 -0.11 -0.04 1.68 1.50 4gbqA13 LYS 6 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.88 4gbqA13 LYS 6 HE3 0.04 -0.01 -0.12 -0.04 2.99 2.86 4gbqA13 TYR 7 H 0.34 0.27 0.17 -0.55 8.29 8.52 4gbqA13 TYR 7 HA 0.06 0.13 0.66 -0.75 4.56 4.66 4gbqA13 TYR 7 HB2 -0.28 0.02 0.03 -0.04 3.06 2.80 4gbqA13 TYR 7 HB3 -0.06 -0.08 0.15 -0.04 2.98 2.95 4gbqA13 TYR 7 HD2 -0.13 -0.04 -0.08 -0.04 7.15 6.86 4gbqA13 TYR 7 HE2 -0.08 -0.00 -0.03 -0.04 6.85 6.69 4gbqA13 ASP 8 H 0.25 0.15 0.17 -0.55 8.40 8.42 4gbqA13 ASP 8 HA 0.17 -0.17 0.50 -0.75 4.63 4.38 4gbqA13 ASP 8 HB2 0.09 -0.00 0.19 -0.04 2.71 2.95 4gbqA13 ASP 8 HB3 0.12 0.04 0.12 -0.04 2.70 2.94 4gbqA13 PHE 9 H -0.14 0.43 0.17 -0.55 8.34 8.25 4gbqA13 PHE 9 HA -0.20 0.08 0.26 -0.75 4.62 4.01 4gbqA13 PHE 9 HB2 -0.79 0.16 -0.17 -0.04 3.15 2.30 4gbqA13 PHE 9 HB3 -2.11 -0.08 -0.02 -0.04 3.06 0.81 4gbqA13 PHE 9 HD2 -0.39 0.12 -0.01 -0.04 7.28 6.96 4gbqA13 PHE 9 HE2 -0.10 -0.02 -0.07 -0.04 7.38 7.16 4gbqA13 PHE 9 HZ 0.18 -0.02 -0.07 -0.04 7.32 7.37 4gbqA13 LYS 10 H -1.06 0.23 0.01 -0.55 8.42 7.05 4gbqA13 LYS 10 HA -0.28 0.15 0.87 -0.75 4.32 4.31 4gbqA13 LYS 10 HB2 -0.28 -0.04 0.06 -0.04 1.87 1.57 4gbqA13 LYS 10 HB3 -0.22 0.11 0.05 -0.04 1.79 1.69 4gbqA13 LYS 10 HG2 -0.14 0.10 0.01 -0.04 1.46 1.38 4gbqA13 LYS 10 HG3 -0.11 -0.02 -0.04 -0.04 1.46 1.25 4gbqA13 LYS 10 HD2 -0.09 0.01 -0.00 -0.04 1.69 1.56 4gbqA13 LYS 10 HD3 -0.11 0.02 0.02 -0.04 1.68 1.57 4gbqA13 LYS 10 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 4gbqA13 LYS 10 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.90 4gbqA13 ALA 11 H -0.21 0.07 -0.09 -0.55 8.40 7.62 4gbqA13 ALA 11 HA -0.04 0.00 0.14 -0.75 4.34 3.69 4gbqA13 ALA 11 HB3 0.04 0.01 -0.22 -0.04 1.41 1.20 4gbqA13 THR 12 H 0.04 -0.02 0.15 -0.55 8.28 7.90 4gbqA13 THR 12 HA -0.05 0.24 0.84 -0.75 4.39 4.67 4gbqA13 THR 12 HB -0.01 0.03 0.10 -0.04 4.32 4.39 4gbqA13 THR 12 HG23 0.04 0.06 -0.13 -0.04 1.22 1.16 4gbqA13 ALA 13 H 0.01 0.00 0.16 -0.55 8.40 8.03 4gbqA13 ALA 13 HA -0.01 0.22 0.72 -0.75 4.34 4.51 4gbqA13 ALA 13 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.30 4gbqA13 ASP 14 H -0.01 0.18 0.16 -0.55 8.40 8.19 4gbqA13 ASP 14 HA 0.01 0.12 0.34 -0.75 4.63 4.34 4gbqA13 ASP 14 HB2 0.00 0.02 0.18 -0.04 2.71 2.87 4gbqA13 ASP 14 HB3 0.01 -0.04 0.15 -0.04 2.70 2.77 4gbqA13 ASP 15 H 0.03 -0.02 -0.31 -0.55 8.40 7.55 4gbqA13 ASP 15 HA 0.07 0.20 0.49 -0.75 4.63 4.64 4gbqA13 ASP 15 HB2 0.26 0.03 0.15 -0.04 2.71 3.11 4gbqA13 ASP 15 HB3 0.08 -0.01 0.07 -0.04 2.70 2.79 4gbqA13 GLU 16 H 0.08 0.28 -0.20 -0.55 8.60 8.21 4gbqA13 GLU 16 HA 0.23 0.09 0.98 -0.75 4.29 4.83 4gbqA13 GLU 16 HB2 0.10 -0.16 0.16 -0.04 2.09 2.16 4gbqA13 GLU 16 HB3 0.28 0.03 0.01 -0.04 1.99 2.28 4gbqA13 GLU 16 HG2 0.30 0.18 -0.06 -0.04 2.34 2.72 4gbqA13 GLU 16 HG3 0.05 -0.08 -0.18 -0.04 2.34 2.09 4gbqA13 LEU 17 H 0.26 0.46 0.14 -0.55 8.37 8.69 4gbqA13 LEU 17 HA 0.11 0.14 0.78 -0.75 4.35 4.62 4gbqA13 LEU 17 HB2 0.10 -0.02 -0.02 -0.04 1.64 1.65 4gbqA13 LEU 17 HB3 0.09 0.08 -0.37 -0.04 1.64 1.39 4gbqA13 LEU 17 HG 0.16 -0.01 -0.20 -0.04 1.64 1.54 4gbqA13 LEU 17 HD13 0.20 -0.04 -0.36 -0.04 0.93 0.69 4gbqA13 LEU 17 HD23 0.05 0.03 -0.40 -0.04 0.89 0.53 4gbqA13 SER 18 H 0.11 0.13 0.09 -0.55 8.46 8.24 4gbqA13 SER 18 HA 0.14 0.14 0.68 -0.75 4.49 4.69 4gbqA13 SER 18 HB2 0.03 0.01 0.10 -0.04 3.95 4.06 4gbqA13 SER 18 HB3 -0.01 0.18 0.16 -0.04 3.93 4.21 4gbqA13 PHE 19 H -0.17 0.39 0.23 -0.55 8.34 8.24 4gbqA13 PHE 19 HA 0.08 0.08 0.26 -0.75 4.62 4.29 4gbqA13 PHE 19 HB2 0.10 -0.12 0.15 -0.04 3.15 3.24 4gbqA13 PHE 19 HB3 0.11 0.18 0.09 -0.04 3.06 3.39 4gbqA13 PHE 19 HD2 0.18 0.06 -0.36 -0.04 7.28 7.11 4gbqA13 PHE 19 HE2 0.17 0.10 -0.09 -0.04 7.38 7.53 4gbqA13 PHE 19 HZ -0.17 -0.00 -0.12 -0.04 7.32 6.99 4gbqA13 LYS 20 H 0.35 0.23 0.18 -0.55 8.42 8.62 4gbqA13 LYS 20 HA 0.12 0.01 0.83 -0.75 4.32 4.53 4gbqA13 LYS 20 HB2 0.06 0.06 0.08 -0.04 1.87 2.03 4gbqA13 LYS 20 HB3 0.09 -0.02 -0.13 -0.04 1.79 1.68 4gbqA13 LYS 20 HG2 0.08 0.12 -0.31 -0.04 1.46 1.31 4gbqA13 LYS 20 HG3 0.05 0.02 -0.07 -0.04 1.46 1.42 4gbqA13 LYS 20 HD2 0.09 -0.10 -0.28 -0.04 1.69 1.37 4gbqA13 LYS 20 HD3 0.05 0.07 -0.15 -0.04 1.68 1.61 4gbqA13 LYS 20 HE2 0.09 -0.09 -0.03 -0.04 2.99 2.92 4gbqA13 LYS 20 HE3 0.06 0.02 -0.05 -0.04 2.99 2.97 4gbqA13 ARG 21 H 0.16 0.04 -0.10 -0.55 8.46 8.00 4gbqA13 ARG 21 HA 0.19 0.06 -0.14 -0.75 4.34 3.69 4gbqA13 ARG 21 HB2 0.08 -0.16 -0.20 -0.04 1.90 1.57 4gbqA13 ARG 21 HB3 0.04 -0.03 0.06 -0.04 1.80 1.83 4gbqA13 ARG 21 HG2 -0.04 0.14 -0.38 -0.04 1.67 1.35 4gbqA13 ARG 21 HG3 -0.15 0.17 -0.16 -0.04 1.67 1.49 4gbqA13 ARG 21 HD2 -0.03 -0.08 -0.01 -0.04 3.22 3.06 4gbqA13 ARG 21 HD3 -0.03 0.01 -0.16 -0.04 3.22 3.01 4gbqA13 GLY 22 H 0.10 0.09 0.22 -0.55 8.43 8.29 4gbqA13 GLY 22 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 4gbqA13 GLY 22 HA3 0.03 0.11 0.73 -0.51 4.01 4.37 4gbqA13 ASP 23 H 0.12 0.38 0.25 -0.55 8.40 8.60 4gbqA13 ASP 23 HA 0.04 0.05 0.40 -0.75 4.63 4.36 4gbqA13 ASP 23 HB2 0.09 -0.07 0.07 -0.04 2.71 2.76 4gbqA13 ASP 23 HB3 0.05 0.06 -0.01 -0.04 2.70 2.76 4gbqA13 ILE 24 H 0.00 0.12 0.24 -0.55 8.25 8.07 4gbqA13 ILE 24 HA -0.04 0.24 0.88 -0.75 4.18 4.51 4gbqA13 ILE 24 HB -0.01 -0.07 0.27 -0.04 1.89 2.04 4gbqA13 ILE 24 HG12 -0.01 0.10 0.03 -0.04 1.49 1.57 4gbqA13 ILE 24 HG13 -0.01 -0.04 0.09 -0.04 1.21 1.21 4gbqA13 ILE 24 HG23 -0.02 0.01 0.01 -0.04 0.93 0.89 4gbqA13 ILE 24 HD13 -0.02 0.01 0.06 -0.04 0.88 0.89 4gbqA13 LEU 25 H -0.08 0.27 0.07 -0.55 8.37 8.09 4gbqA13 LEU 25 HA -0.04 0.26 0.54 -0.75 4.35 4.36 4gbqA13 LEU 25 HB2 -0.11 -0.05 -0.23 -0.04 1.64 1.21 4gbqA13 LEU 25 HB3 -0.07 -0.06 -0.10 -0.04 1.64 1.37 4gbqA13 LEU 25 HG -0.21 0.03 -0.23 -0.04 1.64 1.19 4gbqA13 LEU 25 HD13 -0.11 -0.01 -0.34 -0.04 0.93 0.43 4gbqA13 LEU 25 HD23 -0.24 0.02 -0.27 -0.04 0.89 0.36 4gbqA13 LYS 26 H -0.04 0.19 0.22 -0.55 8.42 8.24 4gbqA13 LYS 26 HA -0.04 0.21 0.88 -0.75 4.32 4.62 4gbqA13 LYS 26 HB2 -0.02 0.11 0.15 -0.04 1.87 2.07 4gbqA13 LYS 26 HB3 -0.02 -0.15 0.27 -0.04 1.79 1.85 4gbqA13 LYS 26 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 4gbqA13 LYS 26 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 4gbqA13 LYS 26 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 4gbqA13 LYS 26 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 4gbqA13 LYS 26 HE2 -0.02 -0.07 -0.08 -0.04 2.99 2.78 4gbqA13 LYS 26 HE3 -0.02 0.04 -0.20 -0.04 2.99 2.77 4gbqA13 VAL 27 H -0.06 0.46 0.17 -0.55 8.24 8.26 4gbqA13 VAL 27 HA -0.05 0.11 0.37 -0.75 4.13 3.80 4gbqA13 VAL 27 HB -0.09 -0.00 0.15 -0.04 2.12 2.13 4gbqA13 VAL 27 HG13 -0.16 0.03 -0.17 -0.04 0.97 0.62 4gbqA13 VAL 27 HG23 -0.18 -0.03 -0.45 -0.04 0.95 0.25 4gbqA13 LEU 28 H -0.02 0.41 0.46 -0.55 8.37 8.67 4gbqA13 LEU 28 HA -0.01 0.06 0.69 -0.75 4.35 4.33 4gbqA13 LEU 28 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 4gbqA13 LEU 28 HB3 -0.03 0.02 0.11 -0.04 1.64 1.71 4gbqA13 LEU 28 HG -0.02 -0.02 -0.05 -0.04 1.64 1.51 4gbqA13 LEU 28 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 4gbqA13 LEU 28 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 4gbqA13 ASN 29 H -0.00 0.27 0.03 -0.55 8.53 8.28 4gbqA13 ASN 29 HA 0.03 0.02 0.30 -0.75 4.76 4.36 4gbqA13 ASN 29 HB2 0.03 0.22 -0.02 -0.04 2.88 3.07 4gbqA13 ASN 29 HB3 0.05 -0.11 0.11 -0.04 2.79 2.79 4gbqA13 ASN 29 HD21 0.02 0.01 -0.07 -0.04 7.03 6.96 4gbqA13 ASN 29 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 4gbqA13 GLU 30 H 0.09 0.21 0.06 -0.55 8.60 8.41 4gbqA13 GLU 30 HA 0.22 0.01 0.55 -0.75 4.29 4.31 4gbqA13 GLU 30 HB2 0.33 0.07 -0.12 -0.04 2.09 2.34 4gbqA13 GLU 30 HB3 0.17 -0.01 0.08 -0.04 1.99 2.19 4gbqA13 GLU 30 HG2 0.18 -0.03 -0.03 -0.04 2.34 2.42 4gbqA13 GLU 30 HG3 0.27 0.07 0.06 -0.04 2.34 2.69 4gbqA13 GLU 31 H 0.21 0.18 -0.06 -0.55 8.60 8.39 4gbqA13 GLU 31 HA 0.09 0.03 0.51 -0.75 4.29 4.17 4gbqA13 GLU 31 HB2 0.07 0.02 0.05 -0.04 2.09 2.19 4gbqA13 GLU 31 HB3 0.07 0.16 -0.17 -0.04 1.99 2.02 4gbqA13 GLU 31 HG2 0.12 -0.06 0.02 -0.04 2.34 2.38 4gbqA13 GLU 31 HG3 0.09 0.04 -0.03 -0.04 2.34 2.40 4gbqA13 CYS 32 H 0.07 0.16 -0.00 -0.55 8.50 8.17 4gbqA13 CYS 32 HA 0.02 0.06 0.33 -0.75 4.58 4.24 4gbqA13 CYS 32 HB2 0.08 0.12 0.36 -0.04 2.97 3.48 4gbqA13 CYS 32 HB3 0.08 -0.03 -0.03 -0.04 2.97 2.95 4gbqA13 ASP 33 H 0.04 0.13 -0.08 -0.55 8.40 7.95 4gbqA13 ASP 33 HA 0.01 0.14 0.57 -0.75 4.63 4.60 4gbqA13 ASP 33 HB2 0.06 -0.06 -0.11 -0.04 2.71 2.56 4gbqA13 ASP 33 HB3 0.01 0.07 -0.03 -0.04 2.70 2.71 4gbqA13 GLN 34 H 0.03 0.26 0.11 -0.55 8.47 8.33 4gbqA13 GLN 34 HA -0.01 0.02 0.36 -0.75 4.36 3.98 4gbqA13 GLN 34 HB2 0.01 0.01 0.14 -0.04 2.15 2.27 4gbqA13 GLN 34 HB3 0.01 0.04 0.20 -0.04 2.02 2.23 4gbqA13 GLN 34 HG2 -0.03 0.03 -0.17 -0.04 2.40 2.19 4gbqA13 GLN 34 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 4gbqA13 GLN 34 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 4gbqA13 GLN 34 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 4gbqA13 ASN 35 H -0.10 0.12 0.46 -0.55 8.53 8.46 4gbqA13 ASN 35 HA -0.24 -0.01 0.42 -0.75 4.76 4.17 4gbqA13 ASN 35 HB2 0.17 0.04 -0.46 -0.04 2.88 2.60 4gbqA13 ASN 35 HB3 -0.23 -0.06 0.02 -0.04 2.79 2.47 4gbqA13 ASN 35 HD21 0.08 -0.03 0.02 -0.04 7.03 7.05 4gbqA13 ASN 35 HD22 0.01 -0.05 0.07 -0.04 7.74 7.73 4gbqA13 TRP 36 H 0.04 0.43 0.36 -0.55 7.97 8.25 4gbqA13 TRP 36 HA -0.19 0.15 0.87 -0.75 4.62 4.69 4gbqA13 TRP 36 HB2 -0.11 0.01 -0.04 -0.04 3.23 3.05 4gbqA13 TRP 36 HB3 0.09 0.01 -0.04 -0.04 3.23 3.25 4gbqA13 TRP 36 HD1 -0.13 0.03 -0.35 -0.04 7.22 6.72 4gbqA13 TRP 36 HE1 -0.09 0.02 -0.14 -0.04 10.20 9.96 4gbqA13 TRP 36 HE3 0.07 -0.04 -0.38 -0.04 7.59 7.20 4gbqA13 TRP 36 HZ2 -0.04 0.02 -0.06 -0.04 7.44 7.32 4gbqA13 TRP 36 HZ3 0.00 0.06 -0.13 -0.04 7.13 7.02 4gbqA13 TRP 36 HH2 0.11 0.02 -0.06 -0.04 7.19 7.22 4gbqA13 TYR 37 H 0.24 0.68 0.32 -0.55 8.29 8.98 4gbqA13 TYR 37 HA 0.16 0.10 0.81 -0.75 4.56 4.87 4gbqA13 TYR 37 HB2 0.03 0.03 -0.08 -0.04 3.06 2.99 4gbqA13 TYR 37 HB3 0.04 0.10 -0.11 -0.04 2.98 2.96 4gbqA13 TYR 37 HD2 -0.00 0.05 -0.12 -0.04 7.15 7.04 4gbqA13 TYR 37 HE2 -0.02 0.03 -0.11 -0.04 6.85 6.72 4gbqA13 LYS 38 H 0.23 0.38 0.14 -0.55 8.42 8.62 4gbqA13 LYS 38 HA -0.10 0.18 0.83 -0.75 4.32 4.48 4gbqA13 LYS 38 HB2 -0.21 -0.11 -0.04 -0.04 1.87 1.47 4gbqA13 LYS 38 HB3 -0.01 0.23 0.07 -0.04 1.79 2.03 4gbqA13 LYS 38 HG2 -0.12 0.03 -0.19 -0.04 1.46 1.14 4gbqA13 LYS 38 HG3 -0.35 -0.03 -0.08 -0.04 1.46 0.95 4gbqA13 LYS 38 HD2 -0.33 -0.05 -0.05 -0.04 1.69 1.22 4gbqA13 LYS 38 HD3 -0.11 0.03 -0.05 -0.04 1.68 1.51 4gbqA13 LYS 38 HE2 -0.40 -0.01 -0.08 -0.04 2.99 2.46 4gbqA13 LYS 38 HE3 -0.15 -0.02 -0.04 -0.04 2.99 2.73 4gbqA13 ALA 39 H -0.02 0.51 0.27 -0.55 8.40 8.62 4gbqA13 ALA 39 HA -0.02 0.10 1.06 -0.75 4.34 4.73 4gbqA13 ALA 39 HB3 -0.01 -0.07 -0.17 -0.04 1.41 1.12 4gbqA13 GLU 40 H -0.02 0.44 0.42 -0.55 8.60 8.89 4gbqA13 GLU 40 HA 0.00 0.29 1.21 -0.75 4.29 5.04 4gbqA13 GLU 40 HB2 -0.01 -0.02 0.00 -0.04 2.09 2.02 4gbqA13 GLU 40 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 4gbqA13 GLU 40 HG2 0.00 -0.07 -0.08 -0.04 2.34 2.15 4gbqA13 GLU 40 HG3 -0.00 0.15 -0.05 -0.04 2.34 2.40 4gbqA13 LEU 41 H 0.03 0.66 0.33 -0.55 8.37 8.84 4gbqA13 LEU 41 HA 0.03 0.04 0.64 -0.75 4.35 4.31 4gbqA13 LEU 41 HB2 0.08 0.02 -0.13 -0.04 1.64 1.57 4gbqA13 LEU 41 HB3 0.08 0.03 -0.16 -0.04 1.64 1.54 4gbqA13 LEU 41 HG 0.03 0.08 -0.14 -0.04 1.64 1.56 4gbqA13 LEU 41 HD13 0.15 0.01 -0.09 -0.04 0.93 0.96 4gbqA13 LEU 41 HD23 0.05 -0.01 0.07 -0.04 0.89 0.96 4gbqA13 ASN 42 H 0.03 0.18 0.16 -0.55 8.53 8.35 4gbqA13 ASN 42 HA 0.03 0.05 0.36 -0.75 4.76 4.45 4gbqA13 ASN 42 HB2 0.06 -0.01 -0.30 -0.04 2.88 2.60 4gbqA13 ASN 42 HB3 0.05 0.06 -0.08 -0.04 2.79 2.78 4gbqA13 ASN 42 HD21 0.05 -0.03 0.02 -0.04 7.03 7.03 4gbqA13 ASN 42 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 4gbqA13 GLY 43 H 0.02 0.00 -0.43 -0.55 8.43 7.48 4gbqA13 GLY 43 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 4gbqA13 GLY 43 HA3 0.01 0.11 0.63 -0.51 4.01 4.25 4gbqA13 LYS 44 H 0.03 0.56 -0.06 -0.55 8.42 8.39 4gbqA13 LYS 44 HA 0.01 0.15 0.83 -0.75 4.32 4.56 4gbqA13 LYS 44 HB2 0.04 0.02 -0.04 -0.04 1.87 1.85 4gbqA13 LYS 44 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.76 4gbqA13 LYS 44 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 4gbqA13 LYS 44 HG3 0.02 0.03 -0.22 -0.04 1.46 1.25 4gbqA13 LYS 44 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 4gbqA13 LYS 44 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 4gbqA13 LYS 44 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 4gbqA13 LYS 44 HE3 0.03 0.13 -0.07 -0.04 2.99 3.03 4gbqA13 ASP 45 H 0.00 0.25 0.17 -0.55 8.40 8.27 4gbqA13 ASP 45 HA -0.00 0.25 1.06 -0.75 4.63 5.18 4gbqA13 ASP 45 HB2 -0.05 0.05 0.01 -0.04 2.71 2.67 4gbqA13 ASP 45 HB3 -0.02 -0.02 -0.14 -0.04 2.70 2.48 4gbqA13 GLY 46 H -0.02 0.50 0.33 -0.55 8.43 8.70 4gbqA13 GLY 46 HA2 -0.17 0.14 0.56 -0.51 4.01 4.04 4gbqA13 GLY 46 HA3 0.03 -0.00 0.24 -0.51 4.01 3.77 4gbqA13 PHE 47 H 0.03 0.61 0.45 -0.55 8.34 8.88 4gbqA13 PHE 47 HA 0.20 0.30 0.72 -0.75 4.62 5.09 4gbqA13 PHE 47 HB2 -0.02 -0.07 0.03 -0.04 3.15 3.05 4gbqA13 PHE 47 HB3 0.26 -0.05 -0.01 -0.04 3.06 3.22 4gbqA13 PHE 47 HD2 0.05 0.01 -0.16 -0.04 7.28 7.14 4gbqA13 PHE 47 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.25 4gbqA13 PHE 47 HZ -0.00 0.05 -0.01 -0.04 7.32 7.32 4gbqA13 ILE 48 H 0.50 0.56 0.41 -0.55 8.25 9.16 4gbqA13 ILE 48 HA 0.37 0.13 0.67 -0.75 4.18 4.60 4gbqA13 ILE 48 HB 0.11 0.03 -0.09 -0.04 1.89 1.90 4gbqA13 ILE 48 HG12 0.19 0.19 0.00 -0.04 1.49 1.84 4gbqA13 ILE 48 HG13 0.13 -0.06 -0.18 -0.04 1.21 1.06 4gbqA13 ILE 48 HG23 0.32 0.08 -0.22 -0.04 0.93 1.06 4gbqA13 ILE 48 HD13 -0.12 -0.01 -0.24 -0.04 0.88 0.47 4gbqA13 PRO 49 HA -1.43 0.19 0.50 -0.51 4.44 3.19 4gbqA13 PRO 49 HB2 -0.70 -0.13 -0.05 -0.04 2.28 1.37 4gbqA13 PRO 49 HB3 -1.93 0.08 0.11 -0.04 2.02 0.23 4gbqA13 PRO 49 HG2 -1.19 0.02 0.03 -0.04 2.03 0.84 4gbqA13 PRO 49 HG3 -1.52 0.07 0.04 -0.04 2.03 0.58 4gbqA13 PRO 49 HD2 -0.57 0.12 0.09 -0.04 3.68 3.28 4gbqA13 PRO 49 HD3 -1.02 0.14 0.14 -0.04 3.65 2.87 4gbqA13 LYS 50 H -0.65 0.66 0.14 -0.55 8.42 8.01 4gbqA13 LYS 50 HA -0.09 0.10 0.18 -0.75 4.32 3.75 4gbqA13 LYS 50 HB2 -0.09 0.06 -0.05 -0.04 1.87 1.75 4gbqA13 LYS 50 HB3 -0.93 -0.01 -0.13 -0.04 1.79 0.68 4gbqA13 LYS 50 HG2 -0.40 0.08 0.09 -0.04 1.46 1.19 4gbqA13 LYS 50 HG3 -0.20 0.03 0.02 -0.04 1.46 1.27 4gbqA13 LYS 50 HD2 -0.29 -0.06 -0.05 -0.04 1.69 1.25 4gbqA13 LYS 50 HD3 -0.16 0.03 -0.04 -0.04 1.68 1.47 4gbqA13 LYS 50 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 4gbqA13 LYS 50 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.86 4gbqA13 ASN 51 H -0.23 0.08 0.00 -0.55 8.53 7.83 4gbqA13 ASN 51 HA -0.04 0.11 0.33 -0.75 4.76 4.40 4gbqA13 ASN 51 HB2 -0.08 0.05 0.08 -0.04 2.88 2.88 4gbqA13 ASN 51 HB3 -0.08 -0.00 0.11 -0.04 2.79 2.78 4gbqA13 ASN 51 HD21 0.04 0.04 -0.07 -0.04 7.03 7.00 4gbqA13 ASN 51 HD22 0.07 -0.01 -0.03 -0.04 7.74 7.74 4gbqA13 TYR 52 H 0.09 0.05 -0.55 -0.55 8.29 7.34 4gbqA13 TYR 52 HA 0.08 0.11 0.42 -0.75 4.56 4.42 4gbqA13 TYR 52 HB2 -0.12 0.07 -0.02 -0.04 3.06 2.96 4gbqA13 TYR 52 HB3 0.27 -0.04 0.02 -0.04 2.98 3.19 4gbqA13 TYR 52 HD2 0.04 0.01 -0.15 -0.04 7.15 7.01 4gbqA13 TYR 52 HE2 0.07 0.08 -0.02 -0.04 6.85 6.95 4gbqA13 ILE 53 H 0.08 0.53 -0.18 -0.55 8.25 8.14 4gbqA13 ILE 53 HA 0.06 0.11 0.89 -0.75 4.18 4.48 4gbqA13 ILE 53 HB -0.09 0.00 -0.16 -0.04 1.89 1.61 4gbqA13 ILE 53 HG12 0.04 0.01 -0.43 -0.04 1.49 1.07 4gbqA13 ILE 53 HG13 -0.06 -0.15 -0.06 -0.04 1.21 0.90 4gbqA13 ILE 53 HG23 -0.04 -0.04 -0.30 -0.04 0.93 0.51 4gbqA13 ILE 53 HD13 -0.09 -0.01 -0.21 -0.04 0.88 0.52 4gbqA13 GLU 54 H -0.01 0.40 0.23 -0.55 8.60 8.67 4gbqA13 GLU 54 HA 0.02 0.12 0.86 -0.75 4.29 4.54 4gbqA13 GLU 54 HB2 0.01 0.03 -0.05 -0.04 2.09 2.04 4gbqA13 GLU 54 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 4gbqA13 GLU 54 HG2 -0.01 0.10 -0.19 -0.04 2.34 2.19 4gbqA13 GLU 54 HG3 0.00 -0.01 0.05 -0.04 2.34 2.33 4gbqA13 MET 55 H 0.00 0.13 0.09 -0.55 8.47 8.15 4gbqA13 MET 55 HA -0.12 0.18 0.79 -0.75 4.52 4.62 4gbqA13 MET 55 HB2 -0.13 -0.02 0.00 -0.04 2.15 1.97 4gbqA13 MET 55 HB3 -0.29 -0.01 0.01 -0.04 2.03 1.69 4gbqA13 MET 55 HG2 0.02 -0.01 0.03 -0.04 2.63 2.63 4gbqA13 MET 55 HG3 -0.00 0.01 0.05 -0.04 2.56 2.58 4gbqA13 MET 55 HE3 0.06 0.00 -0.03 -0.04 2.10 2.10 4gbqA13 LYS 56 H -0.09 0.35 0.10 -0.55 8.42 8.23 4gbqA13 LYS 56 HA -0.03 0.15 0.60 -0.75 4.32 4.28 4gbqA13 LYS 56 HB2 -0.05 0.02 -0.01 -0.04 1.87 1.79 4gbqA13 LYS 56 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.77 4gbqA13 LYS 56 HG2 -0.03 0.13 0.09 -0.04 1.46 1.61 4gbqA13 LYS 56 HG3 -0.03 0.02 -0.48 -0.04 1.46 0.93 4gbqA13 LYS 56 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.52 4gbqA13 LYS 56 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.55 4gbqA13 LYS 56 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 4gbqA13 LYS 56 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 4gbqA13 PRO 57 HA -0.04 0.12 0.54 -0.51 4.44 4.56 4gbqA13 PRO 57 HB2 -0.02 0.05 0.08 -0.04 2.28 2.35 4gbqA13 PRO 57 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 4gbqA13 PRO 57 HG2 -0.02 0.06 0.03 -0.04 2.03 2.06 4gbqA13 PRO 57 HG3 -0.04 0.02 -0.01 -0.04 2.03 1.96 4gbqA13 PRO 57 HD2 -0.02 0.16 0.05 -0.04 3.68 3.82 4gbqA13 PRO 57 HD3 -0.05 0.07 -0.16 -0.04 3.65 3.47