============================================================================= 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 -4.148 -11.633 -5.418 -99.200 -91.000 PHE 9 1.000 -8.890 -2.278 -3.561 -99.200 -91.000 PHE 19 1.000 -3.924 -1.728 -4.814 -99.200 -91.000 TRP 36 1.040 -8.870 -1.243 5.027 -99.200 -91.000 TRP6 36 1.020 -9.441 -1.083 2.716 -99.200 -91.000 TYR 37 0.840 -0.403 -1.641 5.513 -99.200 -91.000 PHE 47 1.000 -7.738 5.639 4.719 -99.200 -91.000 TYR 52 0.840 -7.476 -7.133 -2.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4gbqA12 MET 1 H -0.03 0.00 0.08 -0.55 8.47 7.97 4gbqA12 MET 1 HA -0.05 -0.07 0.25 -0.75 4.52 3.90 4gbqA12 MET 1 HB2 -0.06 0.02 0.05 -0.04 2.15 2.12 4gbqA12 MET 1 HB3 -0.10 -0.04 -0.10 -0.04 2.03 1.75 4gbqA12 MET 1 HG2 -0.09 0.03 -0.06 -0.04 2.63 2.48 4gbqA12 MET 1 HG3 -0.05 -0.03 0.05 -0.04 2.56 2.48 4gbqA12 MET 1 HE3 -0.08 -0.01 -0.05 -0.04 2.10 1.92 4gbqA12 GLU 2 H -0.06 0.27 0.17 -0.55 8.60 8.43 4gbqA12 GLU 2 HA -0.06 0.40 1.03 -0.75 4.29 4.92 4gbqA12 GLU 2 HB2 -0.04 -0.06 0.13 -0.04 2.09 2.08 4gbqA12 GLU 2 HB3 -0.05 0.05 0.10 -0.04 1.99 2.06 4gbqA12 GLU 2 HG2 -0.03 -0.02 0.06 -0.04 2.34 2.30 4gbqA12 GLU 2 HG3 -0.04 0.05 0.32 -0.04 2.34 2.62 4gbqA12 ALA 3 H -0.07 0.46 0.35 -0.55 8.40 8.59 4gbqA12 ALA 3 HA -0.09 0.28 0.74 -0.75 4.34 4.52 4gbqA12 ALA 3 HB3 -0.12 -0.02 -0.20 -0.04 1.41 1.03 4gbqA12 ILE 4 H -0.07 0.19 0.05 -0.55 8.25 7.88 4gbqA12 ILE 4 HA -0.05 0.31 0.91 -0.75 4.18 4.60 4gbqA12 ILE 4 HB -0.03 0.02 0.06 -0.04 1.89 1.90 4gbqA12 ILE 4 HG12 -0.03 0.12 -0.02 -0.04 1.49 1.52 4gbqA12 ILE 4 HG13 -0.04 -0.12 -0.62 -0.04 1.21 0.39 4gbqA12 ILE 4 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.78 4gbqA12 ILE 4 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.72 4gbqA12 ALA 5 H -0.06 0.30 0.10 -0.55 8.40 8.20 4gbqA12 ALA 5 HA -0.03 0.12 0.49 -0.75 4.34 4.17 4gbqA12 ALA 5 HB3 0.06 -0.04 0.02 -0.04 1.41 1.42 4gbqA12 LYS 6 H 0.16 0.67 0.51 -0.55 8.42 9.20 4gbqA12 LYS 6 HA -0.07 0.08 0.56 -0.75 4.32 4.13 4gbqA12 LYS 6 HB2 0.22 0.15 0.04 -0.04 1.87 2.23 4gbqA12 LYS 6 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 4gbqA12 LYS 6 HG2 0.00 0.01 -0.10 -0.04 1.46 1.33 4gbqA12 LYS 6 HG3 0.06 -0.03 -0.20 -0.04 1.46 1.24 4gbqA12 LYS 6 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 4gbqA12 LYS 6 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.53 4gbqA12 LYS 6 HE2 0.05 0.05 -0.17 -0.04 2.99 2.88 4gbqA12 LYS 6 HE3 0.15 0.08 -0.06 -0.04 2.99 3.12 4gbqA12 TYR 7 H 0.32 0.17 0.20 -0.55 8.29 8.43 4gbqA12 TYR 7 HA 0.05 0.14 0.64 -0.75 4.56 4.64 4gbqA12 TYR 7 HB2 -0.29 0.01 0.01 -0.04 3.06 2.74 4gbqA12 TYR 7 HB3 -0.05 -0.03 0.14 -0.04 2.98 2.99 4gbqA12 TYR 7 HD2 -0.14 -0.05 -0.07 -0.04 7.15 6.85 4gbqA12 TYR 7 HE2 -0.08 -0.01 -0.01 -0.04 6.85 6.71 4gbqA12 ASP 8 H 0.23 0.17 0.17 -0.55 8.40 8.42 4gbqA12 ASP 8 HA 0.13 -0.19 0.51 -0.75 4.63 4.32 4gbqA12 ASP 8 HB2 0.05 0.09 0.13 -0.04 2.71 2.94 4gbqA12 ASP 8 HB3 0.08 -0.00 0.16 -0.04 2.70 2.90 4gbqA12 PHE 9 H -0.15 0.57 0.34 -0.55 8.34 8.54 4gbqA12 PHE 9 HA -0.20 0.08 0.46 -0.75 4.62 4.21 4gbqA12 PHE 9 HB2 -0.82 0.11 -0.11 -0.04 3.15 2.29 4gbqA12 PHE 9 HB3 -2.20 -0.08 0.07 -0.04 3.06 0.80 4gbqA12 PHE 9 HD2 -0.42 0.11 0.01 -0.04 7.28 6.95 4gbqA12 PHE 9 HE2 -0.15 -0.00 -0.04 -0.04 7.38 7.15 4gbqA12 PHE 9 HZ 0.11 -0.03 -0.05 -0.04 7.32 7.32 4gbqA12 LYS 10 H -1.11 0.23 0.06 -0.55 8.42 7.05 4gbqA12 LYS 10 HA -0.26 0.14 0.89 -0.75 4.32 4.34 4gbqA12 LYS 10 HB2 -0.17 0.08 0.02 -0.04 1.87 1.77 4gbqA12 LYS 10 HB3 -0.16 0.05 0.07 -0.04 1.79 1.72 4gbqA12 LYS 10 HG2 -0.14 0.01 -0.05 -0.04 1.46 1.25 4gbqA12 LYS 10 HG3 -0.31 -0.09 0.03 -0.04 1.46 1.05 4gbqA12 LYS 10 HD2 -0.19 -0.03 0.01 -0.04 1.69 1.45 4gbqA12 LYS 10 HD3 -0.21 0.12 -0.05 -0.04 1.68 1.50 4gbqA12 LYS 10 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 4gbqA12 LYS 10 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.85 4gbqA12 ALA 11 H -0.14 0.06 -0.06 -0.55 8.40 7.71 4gbqA12 ALA 11 HA -0.01 -0.00 0.16 -0.75 4.34 3.73 4gbqA12 ALA 11 HB3 0.06 -0.01 -0.28 -0.04 1.41 1.14 4gbqA12 THR 12 H 0.03 0.04 0.14 -0.55 8.28 7.94 4gbqA12 THR 12 HA -0.05 0.24 0.83 -0.75 4.39 4.66 4gbqA12 THR 12 HB -0.02 0.02 0.12 -0.04 4.32 4.39 4gbqA12 THR 12 HG23 -0.08 0.03 -0.08 -0.04 1.22 1.05 4gbqA12 ALA 13 H 0.03 0.05 0.13 -0.55 8.40 8.06 4gbqA12 ALA 13 HA -0.01 0.17 0.61 -0.75 4.34 4.36 4gbqA12 ALA 13 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 4gbqA12 ASP 14 H 0.00 0.18 0.16 -0.55 8.40 8.20 4gbqA12 ASP 14 HA 0.02 0.13 0.33 -0.75 4.63 4.36 4gbqA12 ASP 14 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 4gbqA12 ASP 14 HB3 0.00 0.01 0.18 -0.04 2.70 2.86 4gbqA12 ASP 15 H 0.04 0.01 -0.27 -0.55 8.40 7.63 4gbqA12 ASP 15 HA 0.07 0.23 0.55 -0.75 4.63 4.73 4gbqA12 ASP 15 HB2 0.34 0.02 0.13 -0.04 2.71 3.16 4gbqA12 ASP 15 HB3 0.11 0.00 0.04 -0.04 2.70 2.81 4gbqA12 GLU 16 H 0.09 0.20 -0.36 -0.55 8.60 7.98 4gbqA12 GLU 16 HA 0.23 0.08 0.94 -0.75 4.29 4.79 4gbqA12 GLU 16 HB2 0.12 -0.16 0.12 -0.04 2.09 2.13 4gbqA12 GLU 16 HB3 0.29 0.05 0.04 -0.04 1.99 2.32 4gbqA12 GLU 16 HG2 0.39 0.18 -0.11 -0.04 2.34 2.76 4gbqA12 GLU 16 HG3 0.08 -0.09 -0.17 -0.04 2.34 2.12 4gbqA12 LEU 17 H 0.27 0.51 0.16 -0.55 8.37 8.76 4gbqA12 LEU 17 HA 0.12 0.14 0.78 -0.75 4.35 4.64 4gbqA12 LEU 17 HB2 0.10 0.02 -0.04 -0.04 1.64 1.68 4gbqA12 LEU 17 HB3 0.09 -0.00 -0.39 -0.04 1.64 1.30 4gbqA12 LEU 17 HG 0.25 -0.01 -0.34 -0.04 1.64 1.50 4gbqA12 LEU 17 HD13 0.14 0.01 -0.17 -0.04 0.93 0.87 4gbqA12 LEU 17 HD23 0.07 -0.02 -0.20 -0.04 0.89 0.70 4gbqA12 SER 18 H 0.12 0.15 0.10 -0.55 8.46 8.28 4gbqA12 SER 18 HA 0.12 0.07 0.62 -0.75 4.49 4.55 4gbqA12 SER 18 HB2 0.06 0.03 0.09 -0.04 3.95 4.09 4gbqA12 SER 18 HB3 0.04 0.12 0.07 -0.04 3.93 4.12 4gbqA12 PHE 19 H -0.08 0.45 0.24 -0.55 8.34 8.41 4gbqA12 PHE 19 HA 0.09 0.06 0.26 -0.75 4.62 4.27 4gbqA12 PHE 19 HB2 0.10 -0.14 0.09 -0.04 3.15 3.16 4gbqA12 PHE 19 HB3 0.11 0.20 0.09 -0.04 3.06 3.42 4gbqA12 PHE 19 HD2 0.18 0.02 -0.32 -0.04 7.28 7.11 4gbqA12 PHE 19 HE2 0.06 0.06 -0.04 -0.04 7.38 7.42 4gbqA12 PHE 19 HZ -0.24 0.02 -0.08 -0.04 7.32 6.98 4gbqA12 LYS 20 H 0.27 0.18 0.08 -0.55 8.42 8.39 4gbqA12 LYS 20 HA 0.11 0.03 0.80 -0.75 4.32 4.51 4gbqA12 LYS 20 HB2 0.07 0.06 -0.02 -0.04 1.87 1.94 4gbqA12 LYS 20 HB3 0.06 0.08 0.01 -0.04 1.79 1.90 4gbqA12 LYS 20 HG2 0.11 -0.10 0.12 -0.04 1.46 1.54 4gbqA12 LYS 20 HG3 0.06 0.08 -0.03 -0.04 1.46 1.53 4gbqA12 LYS 20 HD2 0.04 0.04 -0.04 -0.04 1.69 1.69 4gbqA12 LYS 20 HD3 0.06 0.00 -0.14 -0.04 1.68 1.56 4gbqA12 LYS 20 HE2 0.07 -0.02 -0.06 -0.04 2.99 2.93 4gbqA12 LYS 20 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 4gbqA12 ARG 21 H 0.16 0.08 -0.21 -0.55 8.46 7.94 4gbqA12 ARG 21 HA 0.15 -0.01 -0.09 -0.75 4.34 3.63 4gbqA12 ARG 21 HB2 0.05 -0.11 -0.14 -0.04 1.90 1.67 4gbqA12 ARG 21 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.77 4gbqA12 ARG 21 HG2 -0.02 -0.02 -0.03 -0.04 1.67 1.56 4gbqA12 ARG 21 HG3 -0.02 0.11 -0.28 -0.04 1.67 1.44 4gbqA12 ARG 21 HD2 -0.20 0.28 -0.05 -0.04 3.22 3.21 4gbqA12 ARG 21 HD3 -0.13 -0.13 0.01 -0.04 3.22 2.93 4gbqA12 GLY 22 H 0.11 -0.02 -0.04 -0.55 8.43 7.93 4gbqA12 GLY 22 HA2 0.02 0.11 0.33 -0.51 4.01 3.96 4gbqA12 GLY 22 HA3 0.03 0.17 0.87 -0.51 4.01 4.57 4gbqA12 ASP 23 H 0.11 -0.08 -0.02 -0.55 8.40 7.86 4gbqA12 ASP 23 HA 0.05 0.11 0.46 -0.75 4.63 4.50 4gbqA12 ASP 23 HB2 0.09 -0.09 0.03 -0.04 2.71 2.70 4gbqA12 ASP 23 HB3 0.04 0.10 -0.07 -0.04 2.70 2.73 4gbqA12 ILE 24 H 0.01 0.11 0.22 -0.55 8.25 8.04 4gbqA12 ILE 24 HA -0.02 0.23 0.87 -0.75 4.18 4.50 4gbqA12 ILE 24 HB 0.00 -0.07 0.24 -0.04 1.89 2.02 4gbqA12 ILE 24 HG12 -0.01 0.05 0.05 -0.04 1.49 1.54 4gbqA12 ILE 24 HG13 0.00 0.04 0.04 -0.04 1.21 1.25 4gbqA12 ILE 24 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.86 4gbqA12 ILE 24 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 4gbqA12 LEU 25 H -0.05 0.53 0.26 -0.55 8.37 8.57 4gbqA12 LEU 25 HA -0.04 0.22 0.60 -0.75 4.35 4.38 4gbqA12 LEU 25 HB2 -0.09 0.01 0.02 -0.04 1.64 1.55 4gbqA12 LEU 25 HB3 -0.08 -0.02 -0.17 -0.04 1.64 1.33 4gbqA12 LEU 25 HG -0.13 0.02 -0.23 -0.04 1.64 1.26 4gbqA12 LEU 25 HD13 -0.11 0.06 -0.52 -0.04 0.93 0.32 4gbqA12 LEU 25 HD23 -0.29 -0.03 -0.33 -0.04 0.89 0.20 4gbqA12 LYS 26 H -0.03 0.21 0.27 -0.55 8.42 8.32 4gbqA12 LYS 26 HA -0.04 0.35 0.99 -0.75 4.32 4.87 4gbqA12 LYS 26 HB2 -0.01 0.09 0.17 -0.04 1.87 2.08 4gbqA12 LYS 26 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.77 4gbqA12 LYS 26 HG2 -0.02 0.08 0.08 -0.04 1.46 1.56 4gbqA12 LYS 26 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 4gbqA12 LYS 26 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 4gbqA12 LYS 26 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 4gbqA12 LYS 26 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 4gbqA12 LYS 26 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.92 4gbqA12 VAL 27 H -0.05 0.67 0.18 -0.55 8.24 8.50 4gbqA12 VAL 27 HA -0.02 0.02 0.24 -0.75 4.13 3.61 4gbqA12 VAL 27 HB -0.08 0.01 0.05 -0.04 2.12 2.06 4gbqA12 VAL 27 HG13 -0.04 -0.00 -0.19 -0.04 0.97 0.69 4gbqA12 VAL 27 HG23 -0.16 -0.01 -0.37 -0.04 0.95 0.36 4gbqA12 LEU 28 H -0.01 0.28 0.52 -0.55 8.37 8.62 4gbqA12 LEU 28 HA -0.01 0.13 0.59 -0.75 4.35 4.31 4gbqA12 LEU 28 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.61 4gbqA12 LEU 28 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.54 4gbqA12 LEU 28 HG -0.01 -0.02 0.13 -0.04 1.64 1.70 4gbqA12 LEU 28 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 4gbqA12 LEU 28 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 4gbqA12 ASN 29 H 0.03 0.38 -0.03 -0.55 8.53 8.36 4gbqA12 ASN 29 HA 0.04 0.06 0.42 -0.75 4.76 4.52 4gbqA12 ASN 29 HB2 0.01 0.11 -0.41 -0.04 2.88 2.55 4gbqA12 ASN 29 HB3 0.05 -0.10 -0.04 -0.04 2.79 2.65 4gbqA12 ASN 29 HD21 0.01 0.21 0.13 -0.04 7.03 7.34 4gbqA12 ASN 29 HD22 0.03 -0.05 0.04 -0.04 7.74 7.72 4gbqA12 GLU 30 H 0.07 0.19 -0.03 -0.55 8.60 8.29 4gbqA12 GLU 30 HA 0.19 0.01 0.55 -0.75 4.29 4.29 4gbqA12 GLU 30 HB2 0.22 0.09 0.13 -0.04 2.09 2.49 4gbqA12 GLU 30 HB3 0.16 0.03 -0.02 -0.04 1.99 2.13 4gbqA12 GLU 30 HG2 0.05 -0.06 0.06 -0.04 2.34 2.35 4gbqA12 GLU 30 HG3 0.06 0.04 0.12 -0.04 2.34 2.52 4gbqA12 GLU 31 H 0.13 0.04 0.01 -0.55 8.60 8.23 4gbqA12 GLU 31 HA 0.06 0.19 0.52 -0.75 4.29 4.31 4gbqA12 GLU 31 HB2 0.09 0.05 0.10 -0.04 2.09 2.30 4gbqA12 GLU 31 HB3 0.09 -0.04 0.09 -0.04 1.99 2.09 4gbqA12 GLU 31 HG2 0.05 0.09 0.06 -0.04 2.34 2.50 4gbqA12 GLU 31 HG3 0.04 -0.01 0.12 -0.04 2.34 2.45 4gbqA12 CYS 32 H 0.05 0.09 0.13 -0.55 8.50 8.22 4gbqA12 CYS 32 HA 0.05 0.19 0.35 -0.75 4.58 4.42 4gbqA12 CYS 32 HB2 0.03 -0.02 0.07 -0.04 2.97 3.00 4gbqA12 CYS 32 HB3 0.03 0.03 0.10 -0.04 2.97 3.08 4gbqA12 ASP 33 H 0.06 -0.07 -0.39 -0.55 8.40 7.46 4gbqA12 ASP 33 HA 0.04 0.06 0.38 -0.75 4.63 4.35 4gbqA12 ASP 33 HB2 0.09 -0.02 0.01 -0.04 2.71 2.75 4gbqA12 ASP 33 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 4gbqA12 GLN 34 H 0.04 0.19 0.22 -0.55 8.47 8.37 4gbqA12 GLN 34 HA -0.02 0.12 0.72 -0.75 4.36 4.43 4gbqA12 GLN 34 HB2 0.02 0.08 0.08 -0.04 2.15 2.29 4gbqA12 GLN 34 HB3 0.02 0.00 0.25 -0.04 2.02 2.24 4gbqA12 GLN 34 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.32 4gbqA12 GLN 34 HG3 -0.02 -0.01 -0.14 -0.04 2.39 2.18 4gbqA12 GLN 34 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.88 4gbqA12 GLN 34 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 4gbqA12 ASN 35 H -0.17 0.27 0.19 -0.55 8.53 8.27 4gbqA12 ASN 35 HA -0.28 -0.01 0.37 -0.75 4.76 4.09 4gbqA12 ASN 35 HB2 0.16 0.02 -0.33 -0.04 2.88 2.69 4gbqA12 ASN 35 HB3 -0.24 -0.06 0.02 -0.04 2.79 2.47 4gbqA12 ASN 35 HD21 0.11 -0.06 0.05 -0.04 7.03 7.09 4gbqA12 ASN 35 HD22 0.03 -0.03 0.07 -0.04 7.74 7.77 4gbqA12 TRP 36 H -0.08 0.27 0.06 -0.55 7.97 7.68 4gbqA12 TRP 36 HA -0.21 0.22 0.89 -0.75 4.62 4.77 4gbqA12 TRP 36 HB2 -0.11 -0.02 -0.08 -0.04 3.23 2.98 4gbqA12 TRP 36 HB3 0.03 -0.00 -0.03 -0.04 3.23 3.19 4gbqA12 TRP 36 HD1 -0.12 -0.04 -0.39 -0.04 7.22 6.62 4gbqA12 TRP 36 HE1 -0.08 0.02 -0.13 -0.04 10.20 9.98 4gbqA12 TRP 36 HE3 0.06 -0.04 -0.35 -0.04 7.59 7.22 4gbqA12 TRP 36 HZ2 -0.04 0.02 -0.06 -0.04 7.44 7.33 4gbqA12 TRP 36 HZ3 0.06 0.06 -0.22 -0.04 7.13 6.98 4gbqA12 TRP 36 HH2 0.09 0.02 -0.07 -0.04 7.19 7.19 4gbqA12 TYR 37 H 0.16 0.61 0.32 -0.55 8.29 8.82 4gbqA12 TYR 37 HA 0.15 0.16 0.69 -0.75 4.56 4.81 4gbqA12 TYR 37 HB2 0.01 -0.03 -0.08 -0.04 3.06 2.92 4gbqA12 TYR 37 HB3 0.03 0.06 -0.10 -0.04 2.98 2.93 4gbqA12 TYR 37 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.05 4gbqA12 TYR 37 HE2 -0.02 0.06 -0.09 -0.04 6.85 6.76 4gbqA12 LYS 38 H 0.23 0.43 0.18 -0.55 8.42 8.71 4gbqA12 LYS 38 HA -0.02 0.25 0.78 -0.75 4.32 4.57 4gbqA12 LYS 38 HB2 -0.15 -0.07 -0.04 -0.04 1.87 1.57 4gbqA12 LYS 38 HB3 -0.00 0.02 0.13 -0.04 1.79 1.89 4gbqA12 LYS 38 HG2 -0.15 -0.01 -0.19 -0.04 1.46 1.07 4gbqA12 LYS 38 HG3 -0.25 0.08 -0.15 -0.04 1.46 1.09 4gbqA12 LYS 38 HD2 -0.51 0.06 -0.14 -0.04 1.69 1.07 4gbqA12 LYS 38 HD3 -1.66 -0.05 -0.12 -0.04 1.68 -0.19 4gbqA12 LYS 38 HE2 -0.18 -0.03 -0.07 -0.04 2.99 2.66 4gbqA12 LYS 38 HE3 -0.10 -0.03 -0.09 -0.04 2.99 2.73 4gbqA12 ALA 39 H 0.01 0.53 0.26 -0.55 8.40 8.66 4gbqA12 ALA 39 HA -0.01 0.00 1.09 -0.75 4.34 4.67 4gbqA12 ALA 39 HB3 -0.00 -0.04 -0.27 -0.04 1.41 1.06 4gbqA12 GLU 40 H -0.01 0.40 0.42 -0.55 8.60 8.86 4gbqA12 GLU 40 HA 0.00 0.29 1.18 -0.75 4.29 5.01 4gbqA12 GLU 40 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 4gbqA12 GLU 40 HB3 -0.01 -0.04 0.19 -0.04 1.99 2.09 4gbqA12 GLU 40 HG2 -0.00 0.26 0.02 -0.04 2.34 2.58 4gbqA12 GLU 40 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.22 4gbqA12 LEU 41 H 0.02 0.58 0.29 -0.55 8.37 8.72 4gbqA12 LEU 41 HA 0.03 0.05 0.66 -0.75 4.35 4.34 4gbqA12 LEU 41 HB2 0.07 -0.01 -0.18 -0.04 1.64 1.49 4gbqA12 LEU 41 HB3 0.09 0.06 -0.19 -0.04 1.64 1.56 4gbqA12 LEU 41 HG 0.01 0.13 -0.15 -0.04 1.64 1.59 4gbqA12 LEU 41 HD13 0.09 0.03 -0.12 -0.04 0.93 0.89 4gbqA12 LEU 41 HD23 0.05 -0.02 0.08 -0.04 0.89 0.96 4gbqA12 ASN 42 H 0.04 0.19 0.16 -0.55 8.53 8.37 4gbqA12 ASN 42 HA 0.03 0.05 0.37 -0.75 4.76 4.46 4gbqA12 ASN 42 HB2 0.07 -0.00 -0.41 -0.04 2.88 2.50 4gbqA12 ASN 42 HB3 0.05 0.09 -0.05 -0.04 2.79 2.84 4gbqA12 ASN 42 HD21 0.07 -0.03 -0.03 -0.04 7.03 7.01 4gbqA12 ASN 42 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 4gbqA12 GLY 43 H 0.02 0.03 -0.28 -0.55 8.43 7.66 4gbqA12 GLY 43 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 4gbqA12 GLY 43 HA3 0.01 0.11 0.49 -0.51 4.01 4.11 4gbqA12 LYS 44 H 0.02 0.47 -0.17 -0.55 8.42 8.19 4gbqA12 LYS 44 HA 0.01 0.14 0.71 -0.75 4.32 4.42 4gbqA12 LYS 44 HB2 0.03 0.08 -0.07 -0.04 1.87 1.87 4gbqA12 LYS 44 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 4gbqA12 LYS 44 HG2 0.02 0.13 -0.42 -0.04 1.46 1.15 4gbqA12 LYS 44 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.34 4gbqA12 LYS 44 HD2 0.01 -0.05 0.14 -0.04 1.69 1.74 4gbqA12 LYS 44 HD3 0.01 0.03 0.08 -0.04 1.68 1.76 4gbqA12 LYS 44 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 4gbqA12 LYS 44 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 4gbqA12 ASP 45 H -0.00 0.28 0.17 -0.55 8.40 8.30 4gbqA12 ASP 45 HA -0.01 0.28 1.04 -0.75 4.63 5.18 4gbqA12 ASP 45 HB2 -0.02 -0.02 -0.16 -0.04 2.71 2.47 4gbqA12 ASP 45 HB3 -0.04 -0.01 0.05 -0.04 2.70 2.65 4gbqA12 GLY 46 H -0.03 0.54 0.32 -0.55 8.43 8.71 4gbqA12 GLY 46 HA2 -0.21 0.15 0.55 -0.51 4.01 4.00 4gbqA12 GLY 46 HA3 0.01 0.02 0.20 -0.51 4.01 3.72 4gbqA12 PHE 47 H -0.05 0.66 0.42 -0.55 8.34 8.83 4gbqA12 PHE 47 HA 0.20 0.20 0.65 -0.75 4.62 4.92 4gbqA12 PHE 47 HB2 -0.00 -0.06 -0.00 -0.04 3.15 3.05 4gbqA12 PHE 47 HB3 0.24 -0.02 -0.02 -0.04 3.06 3.22 4gbqA12 PHE 47 HD2 0.04 -0.01 -0.16 -0.04 7.28 7.11 4gbqA12 PHE 47 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.26 4gbqA12 PHE 47 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 4gbqA12 ILE 48 H 0.50 0.38 0.36 -0.55 8.25 8.94 4gbqA12 ILE 48 HA 0.33 0.14 0.64 -0.75 4.18 4.53 4gbqA12 ILE 48 HB 0.01 0.02 -0.06 -0.04 1.89 1.81 4gbqA12 ILE 48 HG12 0.13 0.12 0.01 -0.04 1.49 1.71 4gbqA12 ILE 48 HG13 0.12 -0.10 0.06 -0.04 1.21 1.24 4gbqA12 ILE 48 HG23 0.35 0.04 -0.23 -0.04 0.93 1.05 4gbqA12 ILE 48 HD13 -0.15 -0.03 -0.22 -0.04 0.88 0.45 4gbqA12 PRO 49 HA -1.64 0.25 0.67 -0.51 4.44 3.21 4gbqA12 PRO 49 HB2 -0.70 -0.08 -0.04 -0.04 2.28 1.42 4gbqA12 PRO 49 HB3 -1.83 0.06 0.09 -0.04 2.02 0.30 4gbqA12 PRO 49 HG2 -1.19 0.00 0.06 -0.04 2.03 0.86 4gbqA12 PRO 49 HG3 -1.40 0.07 0.05 -0.04 2.03 0.70 4gbqA12 PRO 49 HD2 -0.79 0.11 0.14 -0.04 3.68 3.10 4gbqA12 PRO 49 HD3 -0.92 0.14 0.14 -0.04 3.65 2.97 4gbqA12 LYS 50 H -0.70 0.63 0.10 -0.55 8.42 7.89 4gbqA12 LYS 50 HA -0.12 0.09 0.19 -0.75 4.32 3.73 4gbqA12 LYS 50 HB2 -0.04 0.11 0.01 -0.04 1.87 1.90 4gbqA12 LYS 50 HB3 -0.79 -0.01 -0.17 -0.04 1.79 0.77 4gbqA12 LYS 50 HG2 -0.36 -0.14 -0.03 -0.04 1.46 0.89 4gbqA12 LYS 50 HG3 -0.32 -0.08 0.12 -0.04 1.46 1.14 4gbqA12 LYS 50 HD2 -0.06 0.08 -0.24 -0.04 1.69 1.43 4gbqA12 LYS 50 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.55 4gbqA12 LYS 50 HE2 -0.08 -0.01 -0.09 -0.04 2.99 2.77 4gbqA12 LYS 50 HE3 -0.12 -0.03 -0.02 -0.04 2.99 2.77 4gbqA12 ASN 51 H -0.22 0.10 0.00 -0.55 8.53 7.87 4gbqA12 ASN 51 HA -0.03 0.15 0.36 -0.75 4.76 4.49 4gbqA12 ASN 51 HB2 -0.06 0.04 0.12 -0.04 2.88 2.94 4gbqA12 ASN 51 HB3 -0.06 0.01 0.10 -0.04 2.79 2.80 4gbqA12 ASN 51 HD21 0.17 0.06 -0.23 -0.04 7.03 6.98 4gbqA12 ASN 51 HD22 0.15 -0.00 -0.04 -0.04 7.74 7.80 4gbqA12 TYR 52 H 0.12 0.08 -0.59 -0.55 8.29 7.35 4gbqA12 TYR 52 HA 0.13 0.09 0.51 -0.75 4.56 4.53 4gbqA12 TYR 52 HB2 -0.10 0.18 0.04 -0.04 3.06 3.14 4gbqA12 TYR 52 HB3 0.29 -0.08 0.01 -0.04 2.98 3.16 4gbqA12 TYR 52 HD2 0.02 -0.01 -0.18 -0.04 7.15 6.93 4gbqA12 TYR 52 HE2 0.07 0.14 -0.00 -0.04 6.85 7.01 4gbqA12 ILE 53 H 0.04 0.36 -0.02 -0.55 8.25 8.09 4gbqA12 ILE 53 HA 0.04 0.11 0.87 -0.75 4.18 4.45 4gbqA12 ILE 53 HB -0.14 -0.10 -0.21 -0.04 1.89 1.40 4gbqA12 ILE 53 HG12 -0.05 0.07 -0.06 -0.04 1.49 1.41 4gbqA12 ILE 53 HG13 -0.13 -0.10 -0.32 -0.04 1.21 0.63 4gbqA12 ILE 53 HG23 -0.04 0.01 -0.27 -0.04 0.93 0.58 4gbqA12 ILE 53 HD13 0.01 0.04 -0.46 -0.04 0.88 0.43 4gbqA12 GLU 54 H -0.00 0.43 0.23 -0.55 8.60 8.71 4gbqA12 GLU 54 HA 0.03 0.12 0.84 -0.75 4.29 4.53 4gbqA12 GLU 54 HB2 0.01 0.02 -0.03 -0.04 2.09 2.05 4gbqA12 GLU 54 HB3 -0.01 0.03 0.07 -0.04 1.99 2.05 4gbqA12 GLU 54 HG2 -0.02 0.23 -0.18 -0.04 2.34 2.33 4gbqA12 GLU 54 HG3 -0.00 -0.10 0.11 -0.04 2.34 2.30 4gbqA12 MET 55 H -0.03 0.11 0.14 -0.55 8.47 8.14 4gbqA12 MET 55 HA -0.11 0.18 0.82 -0.75 4.52 4.66 4gbqA12 MET 55 HB2 -0.09 -0.01 0.01 -0.04 2.15 2.02 4gbqA12 MET 55 HB3 -0.15 0.03 0.06 -0.04 2.03 1.93 4gbqA12 MET 55 HG2 -0.48 0.02 -0.07 -0.04 2.63 2.06 4gbqA12 MET 55 HG3 -0.30 -0.05 -0.18 -0.04 2.56 1.99 4gbqA12 MET 55 HE3 0.11 -0.00 0.00 -0.04 2.10 2.16 4gbqA12 LYS 56 H -0.08 0.60 0.09 -0.55 8.42 8.48 4gbqA12 LYS 56 HA -0.04 0.16 0.67 -0.75 4.32 4.36 4gbqA12 LYS 56 HB2 -0.04 -0.04 -0.12 -0.04 1.87 1.63 4gbqA12 LYS 56 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.69 4gbqA12 LYS 56 HG2 -0.03 0.28 -0.25 -0.04 1.46 1.41 4gbqA12 LYS 56 HG3 -0.03 -0.01 -0.29 -0.04 1.46 1.10 4gbqA12 LYS 56 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.54 4gbqA12 LYS 56 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.53 4gbqA12 LYS 56 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 4gbqA12 LYS 56 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 4gbqA12 PRO 57 HA -0.04 0.12 0.60 -0.51 4.44 4.62 4gbqA12 PRO 57 HB2 -0.03 0.05 0.08 -0.04 2.28 2.33 4gbqA12 PRO 57 HB3 -0.04 0.03 0.04 -0.04 2.02 2.00 4gbqA12 PRO 57 HG2 -0.03 0.05 0.04 -0.04 2.03 2.05 4gbqA12 PRO 57 HG3 -0.04 0.04 -0.01 -0.04 2.03 1.98 4gbqA12 PRO 57 HD2 -0.03 0.14 0.09 -0.04 3.68 3.84 4gbqA12 PRO 57 HD3 -0.04 0.12 -0.16 -0.04 3.65 3.52