============================================================================= 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 -3.757 -11.286 -4.777 -99.200 -91.000 PHE 9 1.000 -9.007 -2.476 -3.558 -99.200 -91.000 PHE 19 1.000 -3.874 -1.541 -4.910 -99.200 -91.000 TRP 36 1.040 -9.335 -1.213 4.672 -99.200 -91.000 TRP6 36 1.020 -9.843 -1.191 2.358 -99.200 -91.000 TYR 37 0.840 -0.733 -1.460 5.452 -99.200 -91.000 PHE 47 1.000 -7.889 5.672 4.622 -99.200 -91.000 TYR 52 0.840 -7.487 -7.246 -2.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4gbqA4 MET 1 H -0.05 0.00 0.20 -0.55 8.47 8.07 4gbqA4 MET 1 HA -0.04 -0.08 0.24 -0.75 4.52 3.89 4gbqA4 MET 1 HB2 -0.07 -0.00 0.06 -0.04 2.15 2.10 4gbqA4 MET 1 HB3 -0.10 -0.02 -0.07 -0.04 2.03 1.80 4gbqA4 MET 1 HG2 -0.08 0.07 -0.04 -0.04 2.63 2.55 4gbqA4 MET 1 HG3 -0.05 -0.02 0.05 -0.04 2.56 2.50 4gbqA4 MET 1 HE3 -0.14 0.01 -0.06 -0.04 2.10 1.87 4gbqA4 GLU 2 H -0.05 0.33 0.22 -0.55 8.60 8.55 4gbqA4 GLU 2 HA -0.05 0.21 1.03 -0.75 4.29 4.73 4gbqA4 GLU 2 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.05 4gbqA4 GLU 2 HB3 -0.04 0.17 0.21 -0.04 1.99 2.30 4gbqA4 GLU 2 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 4gbqA4 GLU 2 HG3 -0.04 0.09 0.01 -0.04 2.34 2.37 4gbqA4 ALA 3 H -0.06 0.39 0.34 -0.55 8.40 8.52 4gbqA4 ALA 3 HA -0.07 0.25 0.83 -0.75 4.34 4.60 4gbqA4 ALA 3 HB3 -0.10 0.00 -0.19 -0.04 1.41 1.08 4gbqA4 ILE 4 H -0.06 0.29 0.17 -0.55 8.25 8.11 4gbqA4 ILE 4 HA -0.05 0.24 0.91 -0.75 4.18 4.53 4gbqA4 ILE 4 HB -0.02 0.04 0.16 -0.04 1.89 2.03 4gbqA4 ILE 4 HG12 -0.03 -0.09 -0.63 -0.04 1.49 0.69 4gbqA4 ILE 4 HG13 -0.02 0.01 -0.18 -0.04 1.21 0.98 4gbqA4 ILE 4 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 4gbqA4 ILE 4 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 4gbqA4 ALA 5 H -0.06 0.57 0.12 -0.55 8.40 8.48 4gbqA4 ALA 5 HA -0.10 0.08 0.54 -0.75 4.34 4.10 4gbqA4 ALA 5 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 4gbqA4 LYS 6 H 0.15 0.56 0.52 -0.55 8.42 9.10 4gbqA4 LYS 6 HA -0.06 0.09 0.56 -0.75 4.32 4.15 4gbqA4 LYS 6 HB2 0.24 0.17 -0.11 -0.04 1.87 2.13 4gbqA4 LYS 6 HB3 -0.11 -0.06 -0.03 -0.04 1.79 1.56 4gbqA4 LYS 6 HG2 0.01 0.01 -0.19 -0.04 1.46 1.24 4gbqA4 LYS 6 HG3 0.07 -0.08 -0.34 -0.04 1.46 1.07 4gbqA4 LYS 6 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 4gbqA4 LYS 6 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.51 4gbqA4 LYS 6 HE2 0.06 0.07 -0.19 -0.04 2.99 2.89 4gbqA4 LYS 6 HE3 0.16 0.08 -0.13 -0.04 2.99 3.06 4gbqA4 TYR 7 H 0.36 0.28 0.15 -0.55 8.29 8.53 4gbqA4 TYR 7 HA 0.07 0.13 0.69 -0.75 4.56 4.70 4gbqA4 TYR 7 HB2 -0.14 0.02 0.01 -0.04 3.06 2.91 4gbqA4 TYR 7 HB3 -0.01 -0.07 0.14 -0.04 2.98 3.00 4gbqA4 TYR 7 HD2 -0.11 -0.03 -0.07 -0.04 7.15 6.90 4gbqA4 TYR 7 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 4gbqA4 ASP 8 H 0.26 0.15 0.16 -0.55 8.40 8.42 4gbqA4 ASP 8 HA 0.17 -0.15 0.51 -0.75 4.63 4.40 4gbqA4 ASP 8 HB2 0.05 0.08 0.12 -0.04 2.71 2.92 4gbqA4 ASP 8 HB3 0.09 -0.01 0.17 -0.04 2.70 2.91 4gbqA4 PHE 9 H -0.12 0.40 0.09 -0.55 8.34 8.15 4gbqA4 PHE 9 HA -0.21 0.06 0.33 -0.75 4.62 4.05 4gbqA4 PHE 9 HB2 -0.70 0.13 -0.18 -0.04 3.15 2.36 4gbqA4 PHE 9 HB3 -2.20 -0.07 0.00 -0.04 3.06 0.75 4gbqA4 PHE 9 HD2 -0.47 0.10 -0.04 -0.04 7.28 6.84 4gbqA4 PHE 9 HE2 -0.20 -0.04 -0.08 -0.04 7.38 7.03 4gbqA4 PHE 9 HZ 0.13 -0.03 -0.07 -0.04 7.32 7.30 4gbqA4 LYS 10 H -0.96 0.23 0.04 -0.55 8.42 7.18 4gbqA4 LYS 10 HA -0.27 0.09 0.95 -0.75 4.32 4.34 4gbqA4 LYS 10 HB2 -0.16 0.03 0.07 -0.04 1.87 1.78 4gbqA4 LYS 10 HB3 -0.19 -0.01 -0.05 -0.04 1.79 1.50 4gbqA4 LYS 10 HG2 -0.21 0.14 -0.01 -0.04 1.46 1.33 4gbqA4 LYS 10 HG3 -0.14 -0.00 0.01 -0.04 1.46 1.28 4gbqA4 LYS 10 HD2 -0.23 -0.04 -0.00 -0.04 1.69 1.37 4gbqA4 LYS 10 HD3 -0.53 -0.04 0.17 -0.04 1.68 1.24 4gbqA4 LYS 10 HE2 -0.11 0.01 0.00 -0.04 2.99 2.85 4gbqA4 LYS 10 HE3 -0.13 -0.01 0.01 -0.04 2.99 2.81 4gbqA4 ALA 11 H -0.15 0.08 -0.05 -0.55 8.40 7.73 4gbqA4 ALA 11 HA 0.05 0.00 0.16 -0.75 4.34 3.79 4gbqA4 ALA 11 HB3 0.06 -0.01 -0.19 -0.04 1.41 1.22 4gbqA4 THR 12 H 0.07 0.01 0.14 -0.55 8.28 7.95 4gbqA4 THR 12 HA -0.04 0.24 0.79 -0.75 4.39 4.63 4gbqA4 THR 12 HB -0.01 0.02 0.10 -0.04 4.32 4.40 4gbqA4 THR 12 HG23 0.02 0.04 -0.10 -0.04 1.22 1.13 4gbqA4 ALA 13 H 0.02 -0.01 0.15 -0.55 8.40 8.01 4gbqA4 ALA 13 HA -0.01 0.19 0.69 -0.75 4.34 4.44 4gbqA4 ALA 13 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.31 4gbqA4 ASP 14 H -0.00 0.20 0.15 -0.55 8.40 8.20 4gbqA4 ASP 14 HA 0.01 0.13 0.36 -0.75 4.63 4.37 4gbqA4 ASP 14 HB2 0.00 0.01 0.17 -0.04 2.71 2.86 4gbqA4 ASP 14 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 4gbqA4 ASP 15 H 0.04 -0.03 -0.38 -0.55 8.40 7.48 4gbqA4 ASP 15 HA 0.07 0.19 0.48 -0.75 4.63 4.61 4gbqA4 ASP 15 HB2 0.32 0.01 0.12 -0.04 2.71 3.11 4gbqA4 ASP 15 HB3 0.09 0.00 0.05 -0.04 2.70 2.80 4gbqA4 GLU 16 H 0.08 0.24 -0.26 -0.55 8.60 8.12 4gbqA4 GLU 16 HA 0.22 0.03 0.90 -0.75 4.29 4.68 4gbqA4 GLU 16 HB2 0.11 -0.12 0.15 -0.04 2.09 2.19 4gbqA4 GLU 16 HB3 0.27 0.06 0.03 -0.04 1.99 2.31 4gbqA4 GLU 16 HG2 0.31 0.19 -0.09 -0.04 2.34 2.71 4gbqA4 GLU 16 HG3 0.03 -0.09 -0.13 -0.04 2.34 2.10 4gbqA4 LEU 17 H 0.25 0.51 0.15 -0.55 8.37 8.73 4gbqA4 LEU 17 HA 0.11 0.14 0.80 -0.75 4.35 4.66 4gbqA4 LEU 17 HB2 0.10 0.02 -0.07 -0.04 1.64 1.65 4gbqA4 LEU 17 HB3 0.09 -0.01 -0.42 -0.04 1.64 1.25 4gbqA4 LEU 17 HG 0.26 -0.01 -0.31 -0.04 1.64 1.54 4gbqA4 LEU 17 HD13 0.16 0.00 -0.17 -0.04 0.93 0.88 4gbqA4 LEU 17 HD23 0.07 -0.01 -0.20 -0.04 0.89 0.71 4gbqA4 SER 18 H 0.12 0.14 0.11 -0.55 8.46 8.29 4gbqA4 SER 18 HA 0.08 0.07 0.57 -0.75 4.49 4.45 4gbqA4 SER 18 HB2 0.06 0.01 0.09 -0.04 3.95 4.06 4gbqA4 SER 18 HB3 0.02 0.15 0.15 -0.04 3.93 4.20 4gbqA4 PHE 19 H -0.13 0.68 0.38 -0.55 8.34 8.71 4gbqA4 PHE 19 HA 0.08 0.06 0.31 -0.75 4.62 4.32 4gbqA4 PHE 19 HB2 0.10 -0.11 0.16 -0.04 3.15 3.26 4gbqA4 PHE 19 HB3 0.11 0.17 0.04 -0.04 3.06 3.34 4gbqA4 PHE 19 HD2 0.18 0.05 -0.37 -0.04 7.28 7.10 4gbqA4 PHE 19 HE2 0.14 0.08 -0.10 -0.04 7.38 7.46 4gbqA4 PHE 19 HZ -0.12 -0.01 -0.13 -0.04 7.32 7.02 4gbqA4 LYS 20 H 0.34 0.22 0.20 -0.55 8.42 8.63 4gbqA4 LYS 20 HA 0.13 0.03 0.84 -0.75 4.32 4.56 4gbqA4 LYS 20 HB2 0.11 0.03 -0.08 -0.04 1.87 1.88 4gbqA4 LYS 20 HB3 0.08 0.05 0.03 -0.04 1.79 1.91 4gbqA4 LYS 20 HG2 0.06 0.04 -0.08 -0.04 1.46 1.44 4gbqA4 LYS 20 HG3 0.06 0.12 -0.22 -0.04 1.46 1.38 4gbqA4 LYS 20 HD2 0.11 -0.04 -0.36 -0.04 1.69 1.36 4gbqA4 LYS 20 HD3 0.13 -0.04 -0.06 -0.04 1.68 1.66 4gbqA4 LYS 20 HE2 0.07 -0.00 -0.06 -0.04 2.99 2.96 4gbqA4 LYS 20 HE3 0.05 0.03 -0.07 -0.04 2.99 2.96 4gbqA4 ARG 21 H 0.15 0.04 -0.06 -0.55 8.46 8.04 4gbqA4 ARG 21 HA 0.19 0.09 -0.11 -0.75 4.34 3.75 4gbqA4 ARG 21 HB2 0.10 -0.14 -0.13 -0.04 1.90 1.69 4gbqA4 ARG 21 HB3 0.05 -0.00 0.07 -0.04 1.80 1.87 4gbqA4 ARG 21 HG2 -0.02 0.07 -0.60 -0.04 1.67 1.08 4gbqA4 ARG 21 HG3 -0.08 0.00 -0.07 -0.04 1.67 1.48 4gbqA4 ARG 21 HD2 -0.04 -0.07 -0.05 -0.04 3.22 3.02 4gbqA4 ARG 21 HD3 -0.01 0.01 -0.33 -0.04 3.22 2.84 4gbqA4 GLY 22 H 0.11 0.07 0.28 -0.55 8.43 8.34 4gbqA4 GLY 22 HA2 0.02 0.07 0.36 -0.51 4.01 3.95 4gbqA4 GLY 22 HA3 0.03 0.11 0.79 -0.51 4.01 4.44 4gbqA4 ASP 23 H 0.11 0.40 0.25 -0.55 8.40 8.61 4gbqA4 ASP 23 HA 0.04 0.03 0.42 -0.75 4.63 4.36 4gbqA4 ASP 23 HB2 0.06 -0.05 0.08 -0.04 2.71 2.75 4gbqA4 ASP 23 HB3 0.04 0.07 -0.06 -0.04 2.70 2.71 4gbqA4 ILE 24 H 0.01 0.11 0.24 -0.55 8.25 8.05 4gbqA4 ILE 24 HA -0.03 0.24 0.91 -0.75 4.18 4.54 4gbqA4 ILE 24 HB -0.00 -0.08 0.25 -0.04 1.89 2.01 4gbqA4 ILE 24 HG12 -0.00 0.04 0.07 -0.04 1.49 1.56 4gbqA4 ILE 24 HG13 -0.01 -0.04 0.08 -0.04 1.21 1.21 4gbqA4 ILE 24 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.86 4gbqA4 ILE 24 HD13 -0.02 0.02 0.08 -0.04 0.88 0.92 4gbqA4 LEU 25 H -0.06 0.40 0.15 -0.55 8.37 8.32 4gbqA4 LEU 25 HA -0.04 0.23 0.72 -0.75 4.35 4.51 4gbqA4 LEU 25 HB2 -0.11 -0.05 -0.17 -0.04 1.64 1.27 4gbqA4 LEU 25 HB3 -0.09 -0.01 -0.25 -0.04 1.64 1.26 4gbqA4 LEU 25 HG -0.11 -0.01 -0.39 -0.04 1.64 1.10 4gbqA4 LEU 25 HD13 -0.44 -0.00 -0.25 -0.04 0.93 0.20 4gbqA4 LEU 25 HD23 -0.11 0.02 -0.27 -0.04 0.89 0.49 4gbqA4 LYS 26 H -0.03 0.44 0.29 -0.55 8.42 8.56 4gbqA4 LYS 26 HA -0.04 0.24 0.92 -0.75 4.32 4.69 4gbqA4 LYS 26 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 4gbqA4 LYS 26 HB3 -0.02 -0.15 0.31 -0.04 1.79 1.89 4gbqA4 LYS 26 HG2 -0.02 -0.06 -0.05 -0.04 1.46 1.29 4gbqA4 LYS 26 HG3 -0.03 0.08 -0.22 -0.04 1.46 1.26 4gbqA4 LYS 26 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 4gbqA4 LYS 26 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 4gbqA4 LYS 26 HE2 -0.03 0.15 0.13 -0.04 2.99 3.20 4gbqA4 LYS 26 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 4gbqA4 VAL 27 H -0.06 0.50 0.13 -0.55 8.24 8.26 4gbqA4 VAL 27 HA -0.07 0.00 0.35 -0.75 4.13 3.66 4gbqA4 VAL 27 HB -0.10 0.05 -0.02 -0.04 2.12 2.01 4gbqA4 VAL 27 HG13 -0.20 0.02 -0.18 -0.04 0.97 0.57 4gbqA4 VAL 27 HG23 -0.16 -0.02 -0.42 -0.04 0.95 0.30 4gbqA4 LEU 28 H -0.03 0.31 0.44 -0.55 8.37 8.54 4gbqA4 LEU 28 HA -0.02 0.11 0.70 -0.75 4.35 4.39 4gbqA4 LEU 28 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.58 4gbqA4 LEU 28 HB3 -0.02 -0.05 0.14 -0.04 1.64 1.66 4gbqA4 LEU 28 HG -0.01 0.02 -0.04 -0.04 1.64 1.57 4gbqA4 LEU 28 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 4gbqA4 LEU 28 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 4gbqA4 ASN 29 H 0.00 0.06 0.16 -0.55 8.53 8.21 4gbqA4 ASN 29 HA 0.03 0.15 0.53 -0.75 4.76 4.72 4gbqA4 ASN 29 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 4gbqA4 ASN 29 HB3 0.07 -0.05 0.05 -0.04 2.79 2.82 4gbqA4 ASN 29 HD21 0.02 0.05 0.01 -0.04 7.03 7.07 4gbqA4 ASN 29 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 4gbqA4 GLU 30 H 0.09 0.03 0.08 -0.55 8.60 8.25 4gbqA4 GLU 30 HA 0.23 -0.04 0.35 -0.75 4.29 4.07 4gbqA4 GLU 30 HB2 0.25 0.12 0.21 -0.04 2.09 2.63 4gbqA4 GLU 30 HB3 0.21 0.10 0.28 -0.04 1.99 2.53 4gbqA4 GLU 30 HG2 0.01 0.15 -0.42 -0.04 2.34 2.04 4gbqA4 GLU 30 HG3 0.06 -0.07 -0.10 -0.04 2.34 2.18 4gbqA4 GLU 31 H 0.13 -0.01 0.08 -0.55 8.60 8.26 4gbqA4 GLU 31 HA 0.07 0.24 0.57 -0.75 4.29 4.41 4gbqA4 GLU 31 HB2 0.05 0.07 0.19 -0.04 2.09 2.36 4gbqA4 GLU 31 HB3 0.06 0.05 0.13 -0.04 1.99 2.19 4gbqA4 GLU 31 HG2 0.12 -0.04 0.10 -0.04 2.34 2.48 4gbqA4 GLU 31 HG3 0.07 -0.04 0.13 -0.04 2.34 2.46 4gbqA4 CYS 32 H 0.05 0.08 0.11 -0.55 8.50 8.20 4gbqA4 CYS 32 HA 0.04 0.09 0.31 -0.75 4.58 4.26 4gbqA4 CYS 32 HB2 0.02 0.03 0.13 -0.04 2.97 3.12 4gbqA4 CYS 32 HB3 0.02 -0.08 0.10 -0.04 2.97 2.96 4gbqA4 ASP 33 H 0.07 -0.06 -0.40 -0.55 8.40 7.47 4gbqA4 ASP 33 HA 0.06 -0.10 0.32 -0.75 4.63 4.17 4gbqA4 ASP 33 HB2 0.19 -0.04 -0.09 -0.04 2.71 2.73 4gbqA4 ASP 33 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.61 4gbqA4 GLN 34 H 0.05 0.11 0.33 -0.55 8.47 8.41 4gbqA4 GLN 34 HA 0.02 0.24 0.56 -0.75 4.36 4.42 4gbqA4 GLN 34 HB2 0.02 0.01 0.22 -0.04 2.15 2.36 4gbqA4 GLN 34 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.96 4gbqA4 GLN 34 HG2 0.01 -0.00 0.07 -0.04 2.40 2.43 4gbqA4 GLN 34 HG3 0.02 0.09 0.04 -0.04 2.39 2.51 4gbqA4 GLN 34 HE21 0.02 0.08 0.05 -0.04 6.97 7.08 4gbqA4 GLN 34 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 4gbqA4 ASN 35 H 0.03 -0.07 0.06 -0.55 8.53 8.00 4gbqA4 ASN 35 HA -0.26 0.12 0.55 -0.75 4.76 4.43 4gbqA4 ASN 35 HB2 0.18 -0.03 0.04 -0.04 2.88 3.03 4gbqA4 ASN 35 HB3 -0.25 -0.01 0.01 -0.04 2.79 2.50 4gbqA4 ASN 35 HD21 0.11 -0.01 0.01 -0.04 7.03 7.09 4gbqA4 ASN 35 HD22 0.02 0.05 0.00 -0.04 7.74 7.77 4gbqA4 TRP 36 H 0.01 0.05 -0.31 -0.55 7.97 7.16 4gbqA4 TRP 36 HA -0.20 0.22 0.65 -0.75 4.62 4.54 4gbqA4 TRP 36 HB2 -0.10 -0.08 -0.09 -0.04 3.23 2.92 4gbqA4 TRP 36 HB3 0.06 0.01 -0.03 -0.04 3.23 3.24 4gbqA4 TRP 36 HD1 -0.12 -0.13 -0.26 -0.04 7.22 6.68 4gbqA4 TRP 36 HE1 -0.08 0.02 -0.11 -0.04 10.20 10.00 4gbqA4 TRP 36 HE3 0.05 -0.04 -0.46 -0.04 7.59 7.10 4gbqA4 TRP 36 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.33 4gbqA4 TRP 36 HZ3 0.00 0.06 -0.14 -0.04 7.13 7.01 4gbqA4 TRP 36 HH2 0.10 0.02 -0.06 -0.04 7.19 7.21 4gbqA4 TYR 37 H 0.24 0.59 0.27 -0.55 8.29 8.84 4gbqA4 TYR 37 HA 0.18 0.13 0.60 -0.75 4.56 4.72 4gbqA4 TYR 37 HB2 0.05 -0.04 -0.16 -0.04 3.06 2.86 4gbqA4 TYR 37 HB3 0.05 0.12 -0.11 -0.04 2.98 3.00 4gbqA4 TYR 37 HD2 0.02 0.01 -0.08 -0.04 7.15 7.05 4gbqA4 TYR 37 HE2 -0.01 0.06 -0.09 -0.04 6.85 6.76 4gbqA4 LYS 38 H 0.24 0.38 -0.04 -0.55 8.42 8.45 4gbqA4 LYS 38 HA -0.07 0.24 0.76 -0.75 4.32 4.49 4gbqA4 LYS 38 HB2 -0.15 -0.03 -0.08 -0.04 1.87 1.56 4gbqA4 LYS 38 HB3 0.03 -0.11 0.04 -0.04 1.79 1.71 4gbqA4 LYS 38 HG2 -0.08 -0.09 -0.14 -0.04 1.46 1.11 4gbqA4 LYS 38 HG3 -0.23 0.12 -0.11 -0.04 1.46 1.20 4gbqA4 LYS 38 HD2 -0.16 0.05 -0.08 -0.04 1.69 1.46 4gbqA4 LYS 38 HD3 -0.49 0.02 -0.08 -0.04 1.68 1.09 4gbqA4 LYS 38 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 4gbqA4 LYS 38 HE3 0.01 -0.10 -0.02 -0.04 2.99 2.84 4gbqA4 ALA 39 H -0.00 0.58 0.27 -0.55 8.40 8.70 4gbqA4 ALA 39 HA -0.02 0.10 1.01 -0.75 4.34 4.68 4gbqA4 ALA 39 HB3 0.00 -0.03 -0.19 -0.04 1.41 1.15 4gbqA4 GLU 40 H -0.02 0.51 0.41 -0.55 8.60 8.95 4gbqA4 GLU 40 HA 0.00 0.25 1.23 -0.75 4.29 5.01 4gbqA4 GLU 40 HB2 -0.01 -0.01 -0.08 -0.04 2.09 1.95 4gbqA4 GLU 40 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 4gbqA4 GLU 40 HG2 -0.00 -0.06 -0.25 -0.04 2.34 1.98 4gbqA4 GLU 40 HG3 -0.00 0.12 -0.08 -0.04 2.34 2.33 4gbqA4 LEU 41 H 0.02 0.73 0.36 -0.55 8.37 8.94 4gbqA4 LEU 41 HA 0.02 0.04 0.64 -0.75 4.35 4.30 4gbqA4 LEU 41 HB2 0.07 0.02 -0.09 -0.04 1.64 1.60 4gbqA4 LEU 41 HB3 0.07 0.03 -0.19 -0.04 1.64 1.52 4gbqA4 LEU 41 HG 0.00 0.06 -0.10 -0.04 1.64 1.55 4gbqA4 LEU 41 HD13 0.09 0.01 -0.12 -0.04 0.93 0.87 4gbqA4 LEU 41 HD23 0.04 0.00 0.04 -0.04 0.89 0.94 4gbqA4 ASN 42 H 0.03 0.19 0.17 -0.55 8.53 8.37 4gbqA4 ASN 42 HA 0.03 0.05 0.37 -0.75 4.76 4.45 4gbqA4 ASN 42 HB2 0.06 -0.04 -0.40 -0.04 2.88 2.45 4gbqA4 ASN 42 HB3 0.05 0.11 -0.03 -0.04 2.79 2.87 4gbqA4 ASN 42 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.01 4gbqA4 ASN 42 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 4gbqA4 GLY 43 H 0.01 0.03 -0.19 -0.55 8.43 7.74 4gbqA4 GLY 43 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 4gbqA4 GLY 43 HA3 0.01 0.11 0.49 -0.51 4.01 4.11 4gbqA4 LYS 44 H 0.02 0.44 -0.19 -0.55 8.42 8.13 4gbqA4 LYS 44 HA 0.01 0.11 0.72 -0.75 4.32 4.41 4gbqA4 LYS 44 HB2 0.03 0.08 -0.03 -0.04 1.87 1.92 4gbqA4 LYS 44 HB3 0.02 -0.01 0.02 -0.04 1.79 1.79 4gbqA4 LYS 44 HG2 0.01 0.17 -0.09 -0.04 1.46 1.51 4gbqA4 LYS 44 HG3 0.02 0.03 -0.13 -0.04 1.46 1.34 4gbqA4 LYS 44 HD2 0.02 0.02 0.05 -0.04 1.69 1.74 4gbqA4 LYS 44 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 4gbqA4 LYS 44 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 4gbqA4 LYS 44 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 4gbqA4 ASP 45 H -0.01 0.25 0.18 -0.55 8.40 8.28 4gbqA4 ASP 45 HA -0.01 0.22 1.09 -0.75 4.63 5.18 4gbqA4 ASP 45 HB2 -0.06 0.03 -0.01 -0.04 2.71 2.63 4gbqA4 ASP 45 HB3 -0.02 -0.03 -0.15 -0.04 2.70 2.45 4gbqA4 GLY 46 H -0.03 0.58 0.34 -0.55 8.43 8.77 4gbqA4 GLY 46 HA2 -0.24 0.13 0.51 -0.51 4.01 3.90 4gbqA4 GLY 46 HA3 -0.01 0.02 0.22 -0.51 4.01 3.74 4gbqA4 PHE 47 H -0.09 0.55 0.42 -0.55 8.34 8.67 4gbqA4 PHE 47 HA 0.20 0.32 0.68 -0.75 4.62 5.06 4gbqA4 PHE 47 HB2 -0.01 -0.07 0.00 -0.04 3.15 3.03 4gbqA4 PHE 47 HB3 0.22 -0.04 -0.03 -0.04 3.06 3.17 4gbqA4 PHE 47 HD2 0.05 0.00 -0.22 -0.04 7.28 7.07 4gbqA4 PHE 47 HE2 0.01 -0.04 -0.07 -0.04 7.38 7.24 4gbqA4 PHE 47 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.23 4gbqA4 ILE 48 H 0.48 0.42 0.37 -0.55 8.25 8.98 4gbqA4 ILE 48 HA 0.35 0.15 0.68 -0.75 4.18 4.60 4gbqA4 ILE 48 HB 0.17 0.05 -0.09 -0.04 1.89 1.97 4gbqA4 ILE 48 HG12 0.20 0.17 -0.02 -0.04 1.49 1.79 4gbqA4 ILE 48 HG13 0.14 -0.08 -0.22 -0.04 1.21 1.01 4gbqA4 ILE 48 HG23 0.32 0.07 -0.25 -0.04 0.93 1.03 4gbqA4 ILE 48 HD13 -0.08 -0.01 -0.25 -0.04 0.88 0.50 4gbqA4 PRO 49 HA -1.52 0.22 0.62 -0.51 4.44 3.25 4gbqA4 PRO 49 HB2 -0.71 -0.15 -0.00 -0.04 2.28 1.37 4gbqA4 PRO 49 HB3 -2.00 0.07 0.12 -0.04 2.02 0.17 4gbqA4 PRO 49 HG2 -1.34 0.02 0.06 -0.04 2.03 0.73 4gbqA4 PRO 49 HG3 -1.50 0.06 0.05 -0.04 2.03 0.59 4gbqA4 PRO 49 HD2 -0.66 0.12 0.11 -0.04 3.68 3.21 4gbqA4 PRO 49 HD3 -1.00 0.13 0.14 -0.04 3.65 2.88 4gbqA4 LYS 50 H -0.67 0.52 -0.11 -0.55 8.42 7.62 4gbqA4 LYS 50 HA -0.22 0.08 0.13 -0.75 4.32 3.55 4gbqA4 LYS 50 HB2 -0.19 0.03 0.01 -0.04 1.87 1.69 4gbqA4 LYS 50 HB3 -1.19 0.02 -0.18 -0.04 1.79 0.39 4gbqA4 LYS 50 HG2 -0.42 -0.14 0.10 -0.04 1.46 0.95 4gbqA4 LYS 50 HG3 -0.29 -0.10 0.03 -0.04 1.46 1.06 4gbqA4 LYS 50 HD2 -0.07 -0.05 -0.03 -0.04 1.69 1.50 4gbqA4 LYS 50 HD3 -0.14 0.28 0.13 -0.04 1.68 1.91 4gbqA4 LYS 50 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 4gbqA4 LYS 50 HE3 -0.13 -0.12 -0.01 -0.04 2.99 2.69 4gbqA4 ASN 51 H -0.27 0.06 -0.19 -0.55 8.53 7.57 4gbqA4 ASN 51 HA -0.06 0.17 0.39 -0.75 4.76 4.50 4gbqA4 ASN 51 HB2 -0.09 0.04 0.11 -0.04 2.88 2.90 4gbqA4 ASN 51 HB3 -0.11 -0.04 0.09 -0.04 2.79 2.70 4gbqA4 ASN 51 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.95 4gbqA4 ASN 51 HD22 0.24 0.01 -0.04 -0.04 7.74 7.90 4gbqA4 TYR 52 H 0.11 0.08 -0.33 -0.55 8.29 7.61 4gbqA4 TYR 52 HA 0.09 0.10 0.32 -0.75 4.56 4.31 4gbqA4 TYR 52 HB2 -0.15 0.09 0.03 -0.04 3.06 2.99 4gbqA4 TYR 52 HB3 0.28 -0.04 0.01 -0.04 2.98 3.19 4gbqA4 TYR 52 HD2 0.01 0.00 -0.12 -0.04 7.15 7.00 4gbqA4 TYR 52 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 4gbqA4 ILE 53 H 0.07 0.30 -0.36 -0.55 8.25 7.70 4gbqA4 ILE 53 HA 0.06 0.07 0.92 -0.75 4.18 4.48 4gbqA4 ILE 53 HB -0.09 -0.02 -0.12 -0.04 1.89 1.62 4gbqA4 ILE 53 HG12 0.08 0.02 -0.47 -0.04 1.49 1.09 4gbqA4 ILE 53 HG13 -0.02 -0.06 -0.03 -0.04 1.21 1.05 4gbqA4 ILE 53 HG23 -0.04 -0.02 -0.32 -0.04 0.93 0.51 4gbqA4 ILE 53 HD13 -0.00 -0.02 -0.24 -0.04 0.88 0.58 4gbqA4 GLU 54 H 0.01 0.46 0.27 -0.55 8.60 8.80 4gbqA4 GLU 54 HA 0.03 0.10 0.78 -0.75 4.29 4.46 4gbqA4 GLU 54 HB2 0.02 0.04 -0.04 -0.04 2.09 2.07 4gbqA4 GLU 54 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 4gbqA4 GLU 54 HG2 -0.01 0.03 -0.12 -0.04 2.34 2.20 4gbqA4 GLU 54 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 4gbqA4 MET 55 H 0.01 0.12 0.12 -0.55 8.47 8.18 4gbqA4 MET 55 HA -0.06 0.17 0.70 -0.75 4.52 4.58 4gbqA4 MET 55 HB2 -0.02 -0.00 0.02 -0.04 2.15 2.11 4gbqA4 MET 55 HB3 -0.08 -0.02 0.06 -0.04 2.03 1.96 4gbqA4 MET 55 HG2 -0.16 0.01 -0.09 -0.04 2.63 2.35 4gbqA4 MET 55 HG3 0.04 -0.00 -0.01 -0.04 2.56 2.54 4gbqA4 MET 55 HE3 0.06 -0.00 0.00 -0.04 2.10 2.12 4gbqA4 LYS 56 H -0.06 0.35 0.13 -0.55 8.42 8.29 4gbqA4 LYS 56 HA -0.02 0.14 0.67 -0.75 4.32 4.36 4gbqA4 LYS 56 HB2 -0.04 -0.04 -0.08 -0.04 1.87 1.67 4gbqA4 LYS 56 HB3 -0.03 -0.00 0.05 -0.04 1.79 1.77 4gbqA4 LYS 56 HG2 -0.02 0.23 -0.46 -0.04 1.46 1.17 4gbqA4 LYS 56 HG3 -0.03 -0.03 -0.27 -0.04 1.46 1.09 4gbqA4 LYS 56 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 4gbqA4 LYS 56 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 4gbqA4 LYS 56 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 4gbqA4 LYS 56 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.85 4gbqA4 PRO 57 HA -0.03 0.09 0.32 -0.51 4.44 4.30 4gbqA4 PRO 57 HB2 -0.02 0.04 0.07 -0.04 2.28 2.33 4gbqA4 PRO 57 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 4gbqA4 PRO 57 HG2 -0.01 0.05 0.04 -0.04 2.03 2.06 4gbqA4 PRO 57 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 4gbqA4 PRO 57 HD2 -0.02 0.15 0.09 -0.04 3.68 3.86 4gbqA4 PRO 57 HD3 -0.03 0.10 -0.13 -0.04 3.65 3.54