============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 3 1.040 32.270 -3.345 78.919 -99.200 -91.000 TRP6 3 1.020 32.460 -5.607 78.363 -99.200 -91.000 PHE 5 1.000 27.010 2.513 70.752 -99.200 -91.000 PHE 22 1.000 24.353 -3.118 64.516 -99.200 -91.000 TYR 25 0.840 25.406 -1.027 57.575 -99.200 -91.000 TYR 28 0.840 28.030 9.985 58.435 -99.200 -91.000 HIS 48 0.900 27.027 6.701 69.017 -99.200 -91.000 TYR 52 0.840 30.081 8.711 71.241 -99.200 -91.000 TYR 69 0.840 35.104 6.728 70.027 -99.200 -91.000 TYR 73 0.840 27.888 4.766 79.315 -99.200 -91.000 TYR 75 0.840 24.641 -0.414 80.024 -99.200 -91.000 PHE 94 1.000 25.128 15.323 75.504 -99.200 -91.000 PHE 106 1.000 23.656 1.312 65.964 -99.200 -91.000 TYR 111 0.840 23.717 -5.371 59.362 -99.200 -91.000 HIS 115 0.900 24.080 0.286 52.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bpqA1 ALA 1 HA 0.07 0.07 -0.22 -0.75 4.34 3.51 1bpqA1 ALA 1 HB3 0.07 -0.04 -0.42 -0.04 1.41 0.98 1bpqA1 LEU 2 H 0.22 0.64 0.23 -0.55 8.37 8.92 1bpqA1 LEU 2 HA 0.34 0.03 0.19 -0.75 4.35 4.16 1bpqA1 LEU 2 HB2 0.36 0.05 0.20 -0.04 1.64 2.21 1bpqA1 LEU 2 HB3 0.25 -0.01 0.17 -0.04 1.64 2.00 1bpqA1 LEU 2 HG 0.20 -0.05 -0.10 -0.04 1.64 1.65 1bpqA1 LEU 2 HD13 0.39 0.00 -0.00 -0.04 0.93 1.28 1bpqA1 LEU 2 HD23 0.17 0.00 -0.01 -0.04 0.89 1.01 1bpqA1 TRP 3 H 0.32 0.16 -0.14 -0.55 7.97 7.76 1bpqA1 TRP 3 HA 0.07 0.03 0.43 -0.75 4.62 4.39 1bpqA1 TRP 3 HB2 0.04 0.01 0.08 -0.04 3.23 3.32 1bpqA1 TRP 3 HB3 0.02 0.03 0.03 -0.04 3.23 3.27 1bpqA1 TRP 3 HD1 0.01 0.02 -0.17 -0.04 7.22 7.04 1bpqA1 TRP 3 HE1 0.05 0.02 -0.06 -0.04 10.20 10.16 1bpqA1 TRP 3 HE3 0.04 -0.01 0.02 -0.04 7.59 7.59 1bpqA1 TRP 3 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.44 1bpqA1 TRP 3 HZ3 0.03 0.01 -0.00 -0.04 7.13 7.13 1bpqA1 TRP 3 HH2 0.03 0.02 -0.00 -0.04 7.19 7.19 1bpqA1 GLN 4 H 0.07 0.52 -0.25 -0.55 8.47 8.26 1bpqA1 GLN 4 HA -0.12 0.05 0.49 -0.75 4.36 4.03 1bpqA1 GLN 4 HB2 -0.36 0.30 0.10 -0.04 2.15 2.16 1bpqA1 GLN 4 HB3 -0.14 -0.06 -0.08 -0.04 2.02 1.70 1bpqA1 GLN 4 HG2 -0.18 0.06 0.02 -0.04 2.40 2.26 1bpqA1 GLN 4 HG3 0.26 -0.05 0.02 -0.04 2.39 2.57 1bpqA1 GLN 4 HE21 0.20 -0.03 -0.01 -0.04 6.97 7.10 1bpqA1 GLN 4 HE22 0.53 -0.02 -0.04 -0.04 7.69 8.12 1bpqA1 PHE 5 H 0.18 0.46 -0.09 -0.55 8.34 8.34 1bpqA1 PHE 5 HA -0.13 0.01 0.36 -0.75 4.62 4.11 1bpqA1 PHE 5 HB2 0.10 0.07 -0.01 -0.04 3.15 3.27 1bpqA1 PHE 5 HB3 0.04 0.09 0.04 -0.04 3.06 3.19 1bpqA1 PHE 5 HD2 -0.05 -0.02 -0.02 -0.04 7.28 7.14 1bpqA1 PHE 5 HE2 -0.41 0.03 -0.04 -0.04 7.38 6.92 1bpqA1 PHE 5 HZ -0.97 -0.00 -0.09 -0.04 7.32 6.22 1bpqA1 ASN 6 H -0.08 0.57 -0.28 -0.55 8.53 8.19 1bpqA1 ASN 6 HA -0.25 -0.04 0.37 -0.75 4.76 4.09 1bpqA1 ASN 6 HB2 -0.11 0.01 0.07 -0.04 2.88 2.80 1bpqA1 ASN 6 HB3 -0.38 0.19 0.16 -0.04 2.79 2.71 1bpqA1 ASN 6 HD21 -0.14 -0.02 -0.05 -0.04 7.03 6.77 1bpqA1 ASN 6 HD22 -0.43 0.08 -0.08 -0.04 7.74 7.27 1bpqA1 GLY 7 H -0.35 0.40 -0.22 -0.55 8.43 7.71 1bpqA1 GLY 7 HA2 -0.19 -0.00 0.19 -0.51 4.01 3.50 1bpqA1 GLY 7 HA3 -0.14 0.05 0.29 -0.51 4.01 3.70 1bpqA1 MET 8 H -0.19 0.62 -0.19 -0.55 8.47 8.16 1bpqA1 MET 8 HA -0.05 -0.02 0.33 -0.75 4.52 4.02 1bpqA1 MET 8 HB2 -0.09 0.11 0.09 -0.04 2.15 2.22 1bpqA1 MET 8 HB3 -0.11 -0.01 -0.15 -0.04 2.03 1.72 1bpqA1 MET 8 HG2 -0.37 -0.06 -0.11 -0.04 2.63 2.05 1bpqA1 MET 8 HG3 -0.90 0.06 -0.14 -0.04 2.56 1.53 1bpqA1 MET 8 HE3 -0.30 -0.01 -0.12 -0.04 2.10 1.62 1bpqA1 ILE 9 H -0.22 0.55 -0.13 -0.55 8.25 7.90 1bpqA1 ILE 9 HA -0.18 0.04 0.48 -0.75 4.18 3.76 1bpqA1 ILE 9 HB -0.25 0.07 0.13 -0.04 1.89 1.80 1bpqA1 ILE 9 HG12 -0.58 -0.03 -0.01 -0.04 1.49 0.82 1bpqA1 ILE 9 HG13 -0.58 0.14 0.06 -0.04 1.21 0.79 1bpqA1 ILE 9 HG23 -0.22 -0.00 -0.08 -0.04 0.93 0.58 1bpqA1 ILE 9 HD13 -0.85 -0.03 -0.11 -0.04 0.88 -0.15 1bpqA1 LYS 10 H -0.11 0.48 -0.07 -0.55 8.42 8.17 1bpqA1 LYS 10 HA -0.02 0.21 0.31 -0.75 4.32 4.06 1bpqA1 LYS 10 HB2 -0.06 0.07 0.07 -0.04 1.87 1.90 1bpqA1 LYS 10 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.67 1bpqA1 LYS 10 HG2 -0.03 0.23 0.09 -0.04 1.46 1.71 1bpqA1 LYS 10 HG3 -0.07 -0.05 0.06 -0.04 1.46 1.36 1bpqA1 LYS 10 HD2 -0.08 -0.14 -0.01 -0.04 1.69 1.42 1bpqA1 LYS 10 HD3 -0.13 -0.05 -0.10 -0.04 1.68 1.37 1bpqA1 LYS 10 HE2 -0.05 -0.08 -0.01 -0.04 2.99 2.82 1bpqA1 LYS 10 HE3 -0.03 0.05 0.01 -0.04 2.99 2.98 1bpqA1 CYS 11 H -0.03 0.41 -0.42 -0.55 8.50 7.92 1bpqA1 CYS 11 HA 0.01 -0.08 0.33 -0.75 4.58 4.08 1bpqA1 CYS 11 HB2 0.07 0.01 0.06 -0.04 2.97 3.07 1bpqA1 CYS 11 HB3 0.01 0.31 0.08 -0.04 2.97 3.33 1bpqA1 LYS 12 H -0.04 0.33 -0.25 -0.55 8.42 7.91 1bpqA1 LYS 12 HA -0.01 0.15 0.60 -0.75 4.32 4.30 1bpqA1 LYS 12 HB2 -0.05 0.06 0.04 -0.04 1.87 1.88 1bpqA1 LYS 12 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.74 1bpqA1 LYS 12 HG2 -0.05 0.12 -0.04 -0.04 1.46 1.45 1bpqA1 LYS 12 HG3 -0.06 -0.08 -0.28 -0.04 1.46 1.00 1bpqA1 LYS 12 HD2 -0.01 0.09 -0.25 -0.04 1.69 1.48 1bpqA1 LYS 12 HD3 -0.02 -0.16 -0.06 -0.04 1.68 1.40 1bpqA1 LYS 12 HE2 -0.02 -0.08 0.03 -0.04 2.99 2.87 1bpqA1 LYS 12 HE3 -0.01 0.03 0.09 -0.04 2.99 3.06 1bpqA1 ILE 13 H -0.02 0.65 -0.07 -0.55 8.25 8.26 1bpqA1 ILE 13 HA 0.01 0.14 0.81 -0.75 4.18 4.39 1bpqA1 ILE 13 HB 0.05 -0.03 0.11 -0.04 1.89 1.97 1bpqA1 ILE 13 HG12 0.05 0.09 -0.11 -0.04 1.49 1.48 1bpqA1 ILE 13 HG13 -0.00 0.00 -0.26 -0.04 1.21 0.91 1bpqA1 ILE 13 HG23 0.07 -0.06 -0.02 -0.04 0.93 0.89 1bpqA1 ILE 13 HD13 0.10 -0.04 -0.20 -0.04 0.88 0.70 1bpqA1 PRO 14 HA -0.01 0.16 0.41 -0.51 4.44 4.49 1bpqA1 PRO 14 HB2 -0.00 -0.06 -0.01 -0.04 2.28 2.17 1bpqA1 PRO 14 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.03 1bpqA1 PRO 14 HG2 0.00 -0.04 0.02 -0.04 2.03 1.97 1bpqA1 PRO 14 HG3 -0.00 0.20 -0.00 -0.04 2.03 2.19 1bpqA1 PRO 14 HD2 0.00 -0.00 0.09 -0.04 3.68 3.73 1bpqA1 PRO 14 HD3 0.00 0.34 -0.44 -0.04 3.65 3.51 1bpqA1 SER 15 H -0.00 0.08 -0.42 -0.55 8.46 7.57 1bpqA1 SER 15 HA -0.01 0.14 0.68 -0.75 4.49 4.54 1bpqA1 SER 15 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.91 1bpqA1 SER 15 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1bpqA1 SER 16 H 0.00 0.48 -0.18 -0.55 8.46 8.21 1bpqA1 SER 16 HA -0.04 0.08 0.70 -0.75 4.49 4.47 1bpqA1 SER 16 HB2 0.07 -0.00 -0.03 -0.04 3.95 3.95 1bpqA1 SER 16 HB3 0.08 0.20 0.03 -0.04 3.93 4.20 1bpqA1 GLU 17 H -0.04 0.16 0.09 -0.55 8.60 8.27 1bpqA1 GLU 17 HA -0.00 0.30 0.76 -0.75 4.29 4.59 1bpqA1 GLU 17 HB2 -0.02 -0.01 0.20 -0.04 2.09 2.23 1bpqA1 GLU 17 HB3 0.00 -0.09 0.08 -0.04 1.99 1.94 1bpqA1 GLU 17 HG2 -0.01 0.07 -0.08 -0.04 2.34 2.28 1bpqA1 GLU 17 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1bpqA1 PRO 18 HA 0.34 0.02 0.16 -0.51 4.44 4.45 1bpqA1 PRO 18 HB2 -0.07 -0.01 0.07 -0.04 2.28 2.22 1bpqA1 PRO 18 HB3 -0.05 0.07 0.01 -0.04 2.02 2.01 1bpqA1 PRO 18 HG2 -0.08 0.15 0.05 -0.04 2.03 2.10 1bpqA1 PRO 18 HG3 0.07 0.06 -0.12 -0.04 2.03 2.00 1bpqA1 PRO 18 HD2 -0.04 0.09 0.07 -0.04 3.68 3.77 1bpqA1 PRO 18 HD3 0.00 0.53 -0.37 -0.04 3.65 3.77 1bpqA1 LEU 19 H 0.02 0.14 -0.25 -0.55 8.37 7.73 1bpqA1 LEU 19 HA 0.07 0.09 0.25 -0.75 4.35 4.00 1bpqA1 LEU 19 HB2 0.03 -0.04 0.02 -0.04 1.64 1.61 1bpqA1 LEU 19 HB3 0.05 0.06 -0.16 -0.04 1.64 1.55 1bpqA1 LEU 19 HG 0.07 -0.00 -0.04 -0.04 1.64 1.64 1bpqA1 LEU 19 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 1bpqA1 LEU 19 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.84 1bpqA1 LEU 20 H 0.03 0.34 -0.29 -0.55 8.37 7.90 1bpqA1 LEU 20 HA 0.03 0.17 0.84 -0.75 4.35 4.63 1bpqA1 LEU 20 HB2 -0.01 0.05 0.21 -0.04 1.64 1.85 1bpqA1 LEU 20 HB3 -0.01 0.02 0.00 -0.04 1.64 1.61 1bpqA1 LEU 20 HG 0.00 0.00 0.01 -0.04 1.64 1.62 1bpqA1 LEU 20 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 1bpqA1 LEU 20 HD23 0.02 -0.04 -0.08 -0.04 0.89 0.74 1bpqA1 ASP 21 H -0.05 0.44 0.08 -0.55 8.40 8.33 1bpqA1 ASP 21 HA -0.13 0.05 0.32 -0.75 4.63 4.12 1bpqA1 ASP 21 HB2 -0.30 -0.05 -0.05 -0.04 2.71 2.27 1bpqA1 ASP 21 HB3 -0.83 0.01 -0.03 -0.04 2.70 1.81 1bpqA1 PHE 22 H 0.12 0.59 -0.12 -0.55 8.34 8.38 1bpqA1 PHE 22 HA -0.07 0.13 0.47 -0.75 4.62 4.39 1bpqA1 PHE 22 HB2 -0.05 0.08 -0.02 -0.04 3.15 3.13 1bpqA1 PHE 22 HB3 -0.27 -0.07 0.05 -0.04 3.06 2.73 1bpqA1 PHE 22 HD2 -0.39 -0.05 -0.05 -0.04 7.28 6.75 1bpqA1 PHE 22 HE2 -0.15 0.01 -0.09 -0.04 7.38 7.11 1bpqA1 PHE 22 HZ -0.04 0.08 -0.10 -0.04 7.32 7.22 1bpqA1 ASN 23 H 0.09 0.23 -0.55 -0.55 8.53 7.76 1bpqA1 ASN 23 HA 0.13 0.05 0.81 -0.75 4.76 5.00 1bpqA1 ASN 23 HB2 0.09 0.08 0.04 -0.04 2.88 3.05 1bpqA1 ASN 23 HB3 0.07 0.07 -0.01 -0.04 2.79 2.88 1bpqA1 ASN 23 HD21 0.07 -0.10 0.05 -0.04 7.03 7.01 1bpqA1 ASN 23 HD22 0.07 0.12 0.07 -0.04 7.74 7.96 1bpqA1 ASN 24 H 0.10 0.15 0.13 -0.55 8.53 8.36 1bpqA1 ASN 24 HA 0.06 0.13 0.35 -0.75 4.76 4.54 1bpqA1 ASN 24 HB2 0.04 -0.06 -0.02 -0.04 2.88 2.80 1bpqA1 ASN 24 HB3 0.05 0.12 -0.10 -0.04 2.79 2.81 1bpqA1 ASN 24 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1bpqA1 ASN 24 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1bpqA1 TYR 25 H 0.16 0.57 0.04 -0.55 8.29 8.51 1bpqA1 TYR 25 HA -0.03 0.14 0.92 -0.75 4.56 4.83 1bpqA1 TYR 25 HB2 -0.06 0.22 -0.24 -0.04 3.06 2.93 1bpqA1 TYR 25 HB3 -0.04 -0.05 -0.06 -0.04 2.98 2.79 1bpqA1 TYR 25 HD2 -0.20 0.02 -0.26 -0.04 7.15 6.67 1bpqA1 TYR 25 HE2 -0.54 -0.12 -0.22 -0.04 6.85 5.92 1bpqA1 GLY 26 H -0.41 0.59 0.21 -0.55 8.43 8.28 1bpqA1 GLY 26 HA2 -0.25 0.06 0.36 -0.51 4.01 3.67 1bpqA1 GLY 26 HA3 -0.04 -0.17 0.34 -0.51 4.01 3.62 1bpqA1 CYS 27 H 0.00 -0.03 0.16 -0.55 8.50 8.09 1bpqA1 CYS 27 HA -0.11 0.17 0.59 -0.75 4.58 4.47 1bpqA1 CYS 27 HB2 0.06 -0.10 -0.03 -0.04 2.97 2.86 1bpqA1 CYS 27 HB3 -0.30 0.22 0.09 -0.04 2.97 2.93 1bpqA1 TYR 28 H 0.18 -0.08 -0.08 -0.55 8.29 7.75 1bpqA1 TYR 28 HA 0.06 0.28 0.94 -0.75 4.56 5.08 1bpqA1 TYR 28 HB2 0.06 -0.07 0.00 -0.04 3.06 3.01 1bpqA1 TYR 28 HB3 0.08 0.07 -0.34 -0.04 2.98 2.73 1bpqA1 TYR 28 HD2 0.03 -0.06 -0.12 -0.04 7.15 6.95 1bpqA1 TYR 28 HE2 0.02 0.05 -0.39 -0.04 6.85 6.48 1bpqA1 CYS 29 H 0.20 -0.03 0.09 -0.55 8.50 8.22 1bpqA1 CYS 29 HA 0.21 0.03 0.59 -0.75 4.58 4.64 1bpqA1 CYS 29 HB2 0.20 -0.02 0.23 -0.04 2.97 3.33 1bpqA1 CYS 29 HB3 0.13 0.31 0.06 -0.04 2.97 3.43 1bpqA1 GLY 30 H 0.20 0.23 0.28 -0.55 8.43 8.60 1bpqA1 GLY 30 HA2 0.14 -0.08 0.41 -0.51 4.01 3.97 1bpqA1 GLY 30 HA3 0.10 0.11 0.65 -0.51 4.01 4.36 1bpqA1 LEU 31 H 0.07 0.03 0.13 -0.55 8.37 8.06 1bpqA1 LEU 31 HA 0.11 0.00 0.48 -0.75 4.35 4.19 1bpqA1 LEU 31 HB2 0.01 -0.01 0.16 -0.04 1.64 1.75 1bpqA1 LEU 31 HB3 -0.00 0.02 0.03 -0.04 1.64 1.64 1bpqA1 LEU 31 HG -0.17 0.01 0.07 -0.04 1.64 1.51 1bpqA1 LEU 31 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 1bpqA1 LEU 31 HD23 -0.13 -0.00 0.02 -0.04 0.89 0.74 1bpqA1 GLY 32 H 0.11 0.01 0.21 -0.55 8.43 8.22 1bpqA1 GLY 32 HA2 0.05 -0.03 0.35 -0.51 4.01 3.87 1bpqA1 GLY 32 HA3 0.01 0.06 0.64 -0.51 4.01 4.22 1bpqA1 GLY 33 H -0.06 0.08 0.11 -0.55 8.43 8.02 1bpqA1 GLY 33 HA2 -0.39 0.50 0.46 -0.51 4.01 4.06 1bpqA1 GLY 33 HA3 -0.30 0.05 0.60 -0.51 4.01 3.85 1bpqA1 SER 34 H -0.64 0.46 0.19 -0.55 8.46 7.93 1bpqA1 SER 34 HA -0.06 0.09 0.48 -0.75 4.49 4.24 1bpqA1 SER 34 HB2 -0.04 -0.03 0.12 -0.04 3.95 3.96 1bpqA1 SER 34 HB3 -0.07 0.10 -0.05 -0.04 3.93 3.87 1bpqA1 GLY 35 H 0.06 0.10 0.13 -0.55 8.43 8.17 1bpqA1 GLY 35 HA2 0.04 0.04 0.30 -0.51 4.01 3.88 1bpqA1 GLY 35 HA3 0.01 0.09 0.21 -0.51 4.01 3.81 1bpqA1 THR 36 H 0.06 0.28 0.19 -0.55 8.28 8.26 1bpqA1 THR 36 HA 0.10 0.13 0.52 -0.75 4.39 4.39 1bpqA1 THR 36 HB 0.03 0.03 0.10 -0.04 4.32 4.44 1bpqA1 THR 36 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 1bpqA1 PRO 37 HA 0.18 -0.10 0.39 -0.51 4.44 4.40 1bpqA1 PRO 37 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.24 1bpqA1 PRO 37 HB3 -0.01 -0.10 -0.15 -0.04 2.02 1.72 1bpqA1 PRO 37 HG2 -0.13 0.03 0.03 -0.04 2.03 1.92 1bpqA1 PRO 37 HG3 -0.32 0.06 -0.04 -0.04 2.03 1.69 1bpqA1 PRO 37 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1bpqA1 PRO 37 HD3 0.04 0.28 0.22 -0.04 3.65 4.15 1bpqA1 VAL 38 H -0.03 -0.08 0.24 -0.55 8.24 7.81 1bpqA1 VAL 38 HA -0.07 0.26 0.46 -0.75 4.13 4.03 1bpqA1 VAL 38 HB -0.43 0.04 0.12 -0.04 2.12 1.81 1bpqA1 VAL 38 HG13 -0.13 0.02 0.05 -0.04 0.97 0.87 1bpqA1 VAL 38 HG23 -0.69 -0.05 0.09 -0.04 0.95 0.26 1bpqA1 ASP 39 H -0.03 -0.00 0.03 -0.55 8.40 7.85 1bpqA1 ASP 39 HA 0.03 0.28 0.50 -0.75 4.63 4.69 1bpqA1 ASP 39 HB2 0.10 -0.07 0.21 -0.04 2.71 2.91 1bpqA1 ASP 39 HB3 0.16 0.22 -0.05 -0.04 2.70 2.99 1bpqA1 ASP 40 H 0.05 0.24 0.15 -0.55 8.40 8.29 1bpqA1 ASP 40 HA 0.02 0.12 0.37 -0.75 4.63 4.39 1bpqA1 ASP 40 HB2 0.04 0.03 0.18 -0.04 2.71 2.91 1bpqA1 ASP 40 HB3 0.03 0.10 0.04 -0.04 2.70 2.83 1bpqA1 LEU 41 H 0.04 0.14 -0.06 -0.55 8.37 7.95 1bpqA1 LEU 41 HA -0.02 0.18 0.40 -0.75 4.35 4.16 1bpqA1 LEU 41 HB2 -0.09 0.14 0.13 -0.04 1.64 1.78 1bpqA1 LEU 41 HB3 -0.23 -0.08 -0.01 -0.04 1.64 1.28 1bpqA1 LEU 41 HG -0.10 0.18 -0.01 -0.04 1.64 1.67 1bpqA1 LEU 41 HD13 -0.85 -0.01 -0.04 -0.04 0.93 -0.01 1bpqA1 LEU 41 HD23 -0.57 -0.01 -0.03 -0.04 0.89 0.24 1bpqA1 ASP 42 H 0.09 0.04 -0.28 -0.55 8.40 7.70 1bpqA1 ASP 42 HA 0.13 0.10 0.30 -0.75 4.63 4.41 1bpqA1 ASP 42 HB2 0.09 -0.02 0.14 -0.04 2.71 2.88 1bpqA1 ASP 42 HB3 0.06 0.11 0.12 -0.04 2.70 2.94 1bpqA1 ARG 43 H 0.02 0.35 -0.30 -0.55 8.46 7.97 1bpqA1 ARG 43 HA -0.10 0.01 0.39 -0.75 4.34 3.89 1bpqA1 ARG 43 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 1bpqA1 ARG 43 HB3 0.00 0.21 0.16 -0.04 1.80 2.13 1bpqA1 ARG 43 HG2 -0.02 0.02 -0.08 -0.04 1.67 1.55 1bpqA1 ARG 43 HG3 -0.06 -0.06 0.07 -0.04 1.67 1.58 1bpqA1 ARG 43 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.13 1bpqA1 ARG 43 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 1bpqA1 CYS 44 H 0.05 0.46 -0.14 -0.55 8.50 8.32 1bpqA1 CYS 44 HA 0.06 0.00 0.42 -0.75 4.58 4.32 1bpqA1 CYS 44 HB2 0.23 0.21 0.15 -0.04 2.97 3.53 1bpqA1 CYS 44 HB3 0.33 -0.03 0.01 -0.04 2.97 3.24 1bpqA1 CYS 45 H 0.12 0.46 -0.18 -0.55 8.50 8.36 1bpqA1 CYS 45 HA 0.26 0.03 0.47 -0.75 4.58 4.58 1bpqA1 CYS 45 HB2 0.18 0.03 0.07 -0.04 2.97 3.21 1bpqA1 CYS 45 HB3 0.24 0.08 -0.39 -0.04 2.97 2.87 1bpqA1 GLN 46 H -0.08 0.55 -0.07 -0.55 8.47 8.32 1bpqA1 GLN 46 HA -0.23 0.06 0.55 -0.75 4.36 3.99 1bpqA1 GLN 46 HB2 -1.03 -0.02 0.07 -0.04 2.15 1.12 1bpqA1 GLN 46 HB3 -0.29 0.12 0.17 -0.04 2.02 1.97 1bpqA1 GLN 46 HG2 -0.22 -0.02 -0.30 -0.04 2.40 1.81 1bpqA1 GLN 46 HG3 -0.53 -0.01 -0.02 -0.04 2.39 1.78 1bpqA1 GLN 46 HE21 -0.11 0.01 0.00 -0.04 6.97 6.83 1bpqA1 GLN 46 HE22 -0.20 0.01 -0.05 -0.04 7.69 7.40 1bpqA1 THR 47 H -0.05 0.63 -0.04 -0.55 8.28 8.27 1bpqA1 THR 47 HA -0.04 -0.01 0.42 -0.75 4.39 4.01 1bpqA1 THR 47 HB 0.00 0.11 0.16 -0.04 4.32 4.55 1bpqA1 THR 47 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 1bpqA1 HIS 48 H 0.09 0.63 -0.13 -0.55 8.41 8.45 1bpqA1 HIS 48 HA -0.16 -0.04 0.38 -0.75 4.63 4.06 1bpqA1 HIS 48 HB2 -0.13 0.02 0.12 -0.04 3.26 3.23 1bpqA1 HIS 48 HB3 -0.05 0.13 0.16 -0.04 3.20 3.40 1bpqA1 HIS 48 HD2 -0.43 0.17 -0.25 -0.04 6.97 6.42 1bpqA1 HIS 48 HE1 -0.73 -0.03 -0.09 -0.04 7.75 6.85 1bpqA1 ASP 49 H 0.03 0.61 -0.18 -0.55 8.40 8.31 1bpqA1 ASP 49 HA -0.12 -0.03 0.45 -0.75 4.63 4.17 1bpqA1 ASP 49 HB2 0.11 0.11 0.19 -0.04 2.71 3.07 1bpqA1 ASP 49 HB3 0.12 -0.10 0.01 -0.04 2.70 2.69 1bpqA1 ASN 50 H -0.02 0.63 -0.10 -0.55 8.53 8.50 1bpqA1 ASN 50 HA 0.03 -0.02 0.45 -0.75 4.76 4.47 1bpqA1 ASN 50 HB2 -0.01 0.13 0.16 -0.04 2.88 3.12 1bpqA1 ASN 50 HB3 0.01 -0.08 0.02 -0.04 2.79 2.70 1bpqA1 ASN 50 HD21 -0.03 -0.03 -0.06 -0.04 7.03 6.87 1bpqA1 ASN 50 HD22 -0.03 -0.03 -0.05 -0.04 7.74 7.59 1bpqA1 CYS 51 H -0.05 0.57 -0.19 -0.55 8.50 8.29 1bpqA1 CYS 51 HA 0.12 -0.02 0.47 -0.75 4.58 4.40 1bpqA1 CYS 51 HB2 -0.05 0.11 0.10 -0.04 2.97 3.09 1bpqA1 CYS 51 HB3 -0.11 0.13 0.19 -0.04 2.97 3.13 1bpqA1 TYR 52 H -0.06 0.66 -0.01 -0.55 8.29 8.33 1bpqA1 TYR 52 HA -0.11 -0.06 0.37 -0.75 4.56 4.01 1bpqA1 TYR 52 HB2 -0.18 0.17 0.24 -0.04 3.06 3.25 1bpqA1 TYR 52 HB3 -0.15 -0.06 0.03 -0.04 2.98 2.76 1bpqA1 TYR 52 HD2 -0.37 -0.05 -0.04 -0.04 7.15 6.65 1bpqA1 TYR 52 HE2 -0.52 -0.03 -0.09 -0.04 6.85 6.17 1bpqA1 LYS 53 H 0.07 0.62 -0.13 -0.55 8.42 8.43 1bpqA1 LYS 53 HA 0.03 -0.02 0.45 -0.75 4.32 4.03 1bpqA1 LYS 53 HB2 0.04 0.11 0.16 -0.04 1.87 2.14 1bpqA1 LYS 53 HB3 0.03 -0.05 0.02 -0.04 1.79 1.74 1bpqA1 LYS 53 HG2 0.06 -0.07 0.03 -0.04 1.46 1.44 1bpqA1 LYS 53 HG3 0.07 0.20 0.06 -0.04 1.46 1.75 1bpqA1 LYS 53 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1bpqA1 LYS 53 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1bpqA1 LYS 53 HE2 0.08 -0.02 -0.03 -0.04 2.99 2.97 1bpqA1 LYS 53 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 1bpqA1 GLN 54 H 0.05 0.62 -0.09 -0.55 8.47 8.50 1bpqA1 GLN 54 HA -0.05 -0.01 0.49 -0.75 4.36 4.04 1bpqA1 GLN 54 HB2 0.07 0.08 0.17 -0.04 2.15 2.43 1bpqA1 GLN 54 HB3 0.18 0.10 0.20 -0.04 2.02 2.46 1bpqA1 GLN 54 HG2 0.20 -0.02 0.01 -0.04 2.40 2.54 1bpqA1 GLN 54 HG3 -0.06 -0.05 -0.06 -0.04 2.39 2.18 1bpqA1 GLN 54 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 1bpqA1 GLN 54 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 1bpqA1 ALA 55 H -0.03 0.63 -0.09 -0.55 8.40 8.36 1bpqA1 ALA 55 HA -0.77 -0.07 0.40 -0.75 4.34 3.15 1bpqA1 ALA 55 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 1bpqA1 MET 56 H -0.10 0.54 -0.11 -0.55 8.47 8.25 1bpqA1 MET 56 HA -0.10 0.02 0.38 -0.75 4.52 4.06 1bpqA1 MET 56 HB2 -0.04 -0.01 0.12 -0.04 2.15 2.18 1bpqA1 MET 56 HB3 -0.07 -0.08 0.11 -0.04 2.03 1.95 1bpqA1 MET 56 HG2 -0.03 0.30 0.17 -0.04 2.63 3.04 1bpqA1 MET 56 HG3 -0.01 0.01 0.07 -0.04 2.56 2.59 1bpqA1 MET 56 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.09 1bpqA1 LYS 57 H -0.11 0.34 -0.46 -0.55 8.42 7.63 1bpqA1 LYS 57 HA -0.06 0.10 0.66 -0.75 4.32 4.27 1bpqA1 LYS 57 HB2 -0.08 0.14 0.14 -0.04 1.87 2.02 1bpqA1 LYS 57 HB3 -0.06 -0.11 0.11 -0.04 1.79 1.69 1bpqA1 LYS 57 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1bpqA1 LYS 57 HG3 -0.04 0.23 0.03 -0.04 1.46 1.64 1bpqA1 LYS 57 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 1bpqA1 LYS 57 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 1bpqA1 LYS 57 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1bpqA1 LYS 57 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 1bpqA1 LEU 58 H -0.19 0.53 -0.18 -0.55 8.37 7.98 1bpqA1 LEU 58 HA -0.12 0.04 0.39 -0.75 4.35 3.91 1bpqA1 LEU 58 HB2 -0.20 -0.11 0.15 -0.04 1.64 1.44 1bpqA1 LEU 58 HB3 -0.15 -0.14 0.10 -0.04 1.64 1.40 1bpqA1 LEU 58 HG -0.46 0.28 0.20 -0.04 1.64 1.62 1bpqA1 LEU 58 HD13 -0.76 -0.03 0.01 -0.04 0.93 0.11 1bpqA1 LEU 58 HD23 -0.24 -0.02 -0.05 -0.04 0.89 0.54 1bpqA1 ASP 59 H -0.06 0.15 0.21 -0.55 8.40 8.15 1bpqA1 ASP 59 HA -0.04 0.15 0.50 -0.75 4.63 4.49 1bpqA1 ASP 59 HB2 -0.03 -0.08 0.17 -0.04 2.71 2.73 1bpqA1 ASP 59 HB3 -0.03 0.03 0.07 -0.04 2.70 2.74 1bpqA1 SER 60 H -0.05 0.07 -0.12 -0.55 8.46 7.82 1bpqA1 SER 60 HA -0.03 0.08 0.44 -0.75 4.49 4.22 1bpqA1 SER 60 HB2 -0.05 0.04 0.00 -0.04 3.95 3.90 1bpqA1 SER 60 HB3 -0.02 -0.16 0.07 -0.04 3.93 3.77 1bpqA1 CYS 61 H -0.08 0.20 -0.24 -0.55 8.50 7.83 1bpqA1 CYS 61 HA -0.05 -0.04 0.49 -0.75 4.58 4.23 1bpqA1 CYS 61 HB2 -0.11 0.29 0.16 -0.04 2.97 3.27 1bpqA1 CYS 61 HB3 -0.09 0.01 -0.00 -0.04 2.97 2.85 1bpqA1 LYS 62 H -0.05 0.45 -0.12 -0.55 8.42 8.14 1bpqA1 LYS 62 HA -0.03 0.08 0.21 -0.75 4.32 3.82 1bpqA1 LYS 62 HB2 -0.03 0.00 0.09 -0.04 1.87 1.89 1bpqA1 LYS 62 HB3 -0.02 -0.07 0.02 -0.04 1.79 1.67 1bpqA1 LYS 62 HG2 -0.04 0.09 0.01 -0.04 1.46 1.48 1bpqA1 LYS 62 HG3 -0.05 0.19 -0.30 -0.04 1.46 1.25 1bpqA1 LYS 62 HD2 -0.03 -0.10 -0.03 -0.04 1.69 1.49 1bpqA1 LYS 62 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1bpqA1 LYS 62 HE2 -0.03 -0.11 -0.00 -0.04 2.99 2.82 1bpqA1 LYS 62 HE3 -0.04 0.08 -0.02 -0.04 2.99 2.97 1bpqA1 VAL 63 H -0.03 0.27 -0.44 -0.55 8.24 7.50 1bpqA1 VAL 63 HA -0.01 0.01 0.53 -0.75 4.13 3.91 1bpqA1 VAL 63 HB -0.01 0.15 0.09 -0.04 2.12 2.31 1bpqA1 VAL 63 HG13 -0.01 -0.05 -0.02 -0.04 0.97 0.86 1bpqA1 VAL 63 HG23 -0.02 0.06 0.03 -0.04 0.95 0.98 1bpqA1 LEU 64 H -0.02 0.59 -0.23 -0.55 8.37 8.16 1bpqA1 LEU 64 HA -0.00 -0.05 0.52 -0.75 4.35 4.07 1bpqA1 LEU 64 HB2 -0.01 0.24 0.16 -0.04 1.64 1.99 1bpqA1 LEU 64 HB3 -0.00 -0.18 0.04 -0.04 1.64 1.45 1bpqA1 LEU 64 HG -0.01 0.11 0.04 -0.04 1.64 1.74 1bpqA1 LEU 64 HD13 -0.00 -0.05 -0.01 -0.04 0.93 0.82 1bpqA1 LEU 64 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.82 1bpqA1 VAL 65 H 0.00 0.07 0.20 -0.55 8.24 7.96 1bpqA1 VAL 65 HA 0.00 0.13 0.62 -0.75 4.13 4.13 1bpqA1 VAL 65 HB 0.00 0.04 0.16 -0.04 2.12 2.28 1bpqA1 VAL 65 HG13 0.01 -0.02 0.09 -0.04 0.97 1.01 1bpqA1 VAL 65 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1bpqA1 ASP 66 H 0.01 -0.02 -0.06 -0.55 8.40 7.79 1bpqA1 ASP 66 HA 0.02 -0.04 0.39 -0.75 4.63 4.25 1bpqA1 ASP 66 HB2 0.01 -0.04 0.02 -0.04 2.71 2.66 1bpqA1 ASP 66 HB3 0.01 0.07 -0.21 -0.04 2.70 2.52 1bpqA1 ASN 67 H 0.04 -0.04 0.19 -0.55 8.53 8.17 1bpqA1 ASN 67 HA -0.02 0.36 0.80 -0.75 4.76 5.14 1bpqA1 ASN 67 HB2 0.05 0.09 0.16 -0.04 2.88 3.14 1bpqA1 ASN 67 HB3 0.05 0.14 0.08 -0.04 2.79 3.02 1bpqA1 ASN 67 HD21 0.22 -0.02 0.02 -0.04 7.03 7.21 1bpqA1 ASN 67 HD22 0.15 0.12 0.04 -0.04 7.74 8.00 1bpqA1 PRO 68 HA -0.25 0.11 0.33 -0.51 4.44 4.13 1bpqA1 PRO 68 HB2 -1.25 0.01 0.04 -0.04 2.28 1.04 1bpqA1 PRO 68 HB3 -1.19 0.04 0.10 -0.04 2.02 0.93 1bpqA1 PRO 68 HG2 -0.45 0.12 0.10 -0.04 2.03 1.76 1bpqA1 PRO 68 HG3 -0.33 0.05 0.04 -0.04 2.03 1.74 1bpqA1 PRO 68 HD2 -0.17 0.09 0.19 -0.04 3.68 3.75 1bpqA1 PRO 68 HD3 -0.13 0.22 0.21 -0.04 3.65 3.91 1bpqA1 TYR 69 H 0.02 0.05 -0.37 -0.55 8.29 7.44 1bpqA1 TYR 69 HA 0.13 0.13 0.56 -0.75 4.56 4.62 1bpqA1 TYR 69 HB2 0.07 -0.00 0.04 -0.04 3.06 3.13 1bpqA1 TYR 69 HB3 0.12 -0.01 0.06 -0.04 2.98 3.10 1bpqA1 TYR 69 HD2 0.16 -0.03 0.01 -0.04 7.15 7.25 1bpqA1 TYR 69 HE2 0.21 0.04 -0.02 -0.04 6.85 7.03 1bpqA1 THR 70 H 0.11 0.17 -0.05 -0.55 8.28 7.95 1bpqA1 THR 70 HA 0.10 0.17 0.92 -0.75 4.39 4.83 1bpqA1 THR 70 HB 0.05 0.01 0.10 -0.04 4.32 4.44 1bpqA1 THR 70 HG23 0.08 0.00 -0.03 -0.04 1.22 1.23 1bpqA1 ASN 71 H 0.02 0.41 -0.11 -0.55 8.53 8.30 1bpqA1 ASN 71 HA 0.02 -0.04 0.30 -0.75 4.76 4.29 1bpqA1 ASN 71 HB2 -0.01 0.07 -0.21 -0.04 2.88 2.69 1bpqA1 ASN 71 HB3 0.02 0.03 0.00 -0.04 2.79 2.80 1bpqA1 ASN 71 HD21 0.04 -0.13 -0.06 -0.04 7.03 6.85 1bpqA1 ASN 71 HD22 0.05 0.23 -0.15 -0.04 7.74 7.82 1bpqA1 ASN 72 H 0.02 0.10 0.28 -0.55 8.53 8.38 1bpqA1 ASN 72 HA -0.11 0.13 0.59 -0.75 4.76 4.62 1bpqA1 ASN 72 HB2 0.01 -0.05 0.18 -0.04 2.88 2.98 1bpqA1 ASN 72 HB3 0.00 0.01 0.03 -0.04 2.79 2.80 1bpqA1 ASN 72 HD21 0.03 -0.09 0.00 -0.04 7.03 6.93 1bpqA1 ASN 72 HD22 0.02 0.30 0.05 -0.04 7.74 8.08 1bpqA1 TYR 73 H -0.45 0.26 0.21 -0.55 8.29 7.76 1bpqA1 TYR 73 HA 0.06 0.08 0.62 -0.75 4.56 4.57 1bpqA1 TYR 73 HB2 0.06 -0.08 0.05 -0.04 3.06 3.05 1bpqA1 TYR 73 HB3 0.04 0.02 -0.05 -0.04 2.98 2.95 1bpqA1 TYR 73 HD2 0.09 0.01 -0.42 -0.04 7.15 6.79 1bpqA1 TYR 73 HE2 -0.04 0.01 -0.18 -0.04 6.85 6.60 1bpqA1 SER 74 H 0.27 0.12 0.14 -0.55 8.46 8.44 1bpqA1 SER 74 HA 0.25 0.35 1.35 -0.75 4.49 5.68 1bpqA1 SER 74 HB2 0.07 0.05 0.04 -0.04 3.95 4.08 1bpqA1 SER 74 HB3 0.09 0.07 -0.09 -0.04 3.93 3.96 1bpqA1 TYR 75 H 0.07 0.36 0.27 -0.55 8.29 8.44 1bpqA1 TYR 75 HA 0.07 0.13 0.67 -0.75 4.56 4.68 1bpqA1 TYR 75 HB2 0.07 0.10 -0.01 -0.04 3.06 3.18 1bpqA1 TYR 75 HB3 0.23 -0.04 -0.26 -0.04 2.98 2.87 1bpqA1 TYR 75 HD2 0.15 0.04 -0.21 -0.04 7.15 7.09 1bpqA1 TYR 75 HE2 0.02 0.00 -0.19 -0.04 6.85 6.65 1bpqA1 SER 76 H 0.04 0.57 0.31 -0.55 8.46 8.82 1bpqA1 SER 76 HA -0.39 0.19 0.92 -0.75 4.49 4.45 1bpqA1 SER 76 HB2 -0.07 0.10 -0.00 -0.04 3.95 3.93 1bpqA1 SER 76 HB3 -0.08 -0.03 -0.05 -0.04 3.93 3.74 1bpqA1 CYS 77 H -0.12 0.17 0.13 -0.55 8.50 8.13 1bpqA1 CYS 77 HA 0.09 0.35 0.76 -0.75 4.58 5.02 1bpqA1 CYS 77 HB2 0.16 0.02 -0.02 -0.04 2.97 3.09 1bpqA1 CYS 77 HB3 0.02 -0.04 0.12 -0.04 2.97 3.03 1bpqA1 SER 78 H 0.02 0.66 0.13 -0.55 8.46 8.73 1bpqA1 SER 78 HA 0.00 0.07 0.60 -0.75 4.49 4.41 1bpqA1 SER 78 HB2 -0.00 0.02 -0.24 -0.04 3.95 3.68 1bpqA1 SER 78 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1bpqA1 ASN 79 H 0.01 0.16 0.10 -0.55 8.53 8.25 1bpqA1 ASN 79 HA 0.00 0.03 0.36 -0.75 4.76 4.41 1bpqA1 ASN 79 HB2 0.00 0.13 0.05 -0.04 2.88 3.02 1bpqA1 ASN 79 HB3 0.00 0.03 0.18 -0.04 2.79 2.96 1bpqA1 ASN 79 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 1bpqA1 ASN 79 HD22 0.00 0.06 -0.13 -0.04 7.74 7.63 1bpqA1 ASN 80 H 0.01 -0.01 -0.22 -0.55 8.53 7.76 1bpqA1 ASN 80 HA 0.01 0.06 0.24 -0.75 4.76 4.32 1bpqA1 ASN 80 HB2 0.00 0.07 -0.07 -0.04 2.88 2.84 1bpqA1 ASN 80 HB3 0.00 0.14 0.25 -0.04 2.79 3.14 1bpqA1 ASN 80 HD21 0.00 -0.13 0.04 -0.04 7.03 6.90 1bpqA1 ASN 80 HD22 0.00 0.67 0.21 -0.04 7.74 8.58 1bpqA1 GLU 81 H 0.02 0.38 -0.41 -0.55 8.60 8.05 1bpqA1 GLU 81 HA 0.01 0.21 0.69 -0.75 4.29 4.45 1bpqA1 GLU 81 HB2 0.01 0.08 -0.05 -0.04 2.09 2.09 1bpqA1 GLU 81 HB3 0.01 -0.05 -0.06 -0.04 1.99 1.85 1bpqA1 GLU 81 HG2 -0.00 0.22 0.18 -0.04 2.34 2.70 1bpqA1 GLU 81 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.29 1bpqA1 ILE 82 H 0.02 0.21 0.14 -0.55 8.25 8.06 1bpqA1 ILE 82 HA 0.13 0.31 0.65 -0.75 4.18 4.51 1bpqA1 ILE 82 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 1bpqA1 ILE 82 HG12 0.07 0.01 -0.14 -0.04 1.49 1.39 1bpqA1 ILE 82 HG13 0.01 -0.01 -0.15 -0.04 1.21 1.02 1bpqA1 ILE 82 HG23 0.08 -0.02 -0.21 -0.04 0.93 0.73 1bpqA1 ILE 82 HD13 -0.07 0.04 -0.04 -0.04 0.88 0.77 1bpqA1 THR 83 H 0.12 0.57 0.32 -0.55 8.28 8.73 1bpqA1 THR 83 HA 0.03 0.14 0.75 -0.75 4.39 4.55 1bpqA1 THR 83 HB 0.01 0.06 0.15 -0.04 4.32 4.50 1bpqA1 THR 83 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 1bpqA1 CYS 84 H 0.01 0.16 0.09 -0.55 8.50 8.21 1bpqA1 CYS 84 HA 0.10 0.11 0.71 -0.75 4.58 4.75 1bpqA1 CYS 84 HB2 -0.04 -0.01 0.08 -0.04 2.97 2.96 1bpqA1 CYS 84 HB3 -0.05 0.06 0.02 -0.04 2.97 2.95 1bpqA1 SER 85 H 0.09 0.51 0.28 -0.55 8.46 8.79 1bpqA1 SER 85 HA 0.03 0.12 0.42 -0.75 4.49 4.31 1bpqA1 SER 85 HB2 0.06 0.05 -0.15 -0.04 3.95 3.86 1bpqA1 SER 85 HB3 0.08 -0.02 0.10 -0.04 3.93 4.05 1bpqA1 SER 86 H 0.02 0.17 0.15 -0.55 8.46 8.25 1bpqA1 SER 86 HA 0.01 0.15 0.55 -0.75 4.49 4.45 1bpqA1 SER 86 HB2 0.01 0.04 0.09 -0.04 3.95 4.04 1bpqA1 SER 86 HB3 0.01 0.03 0.12 -0.04 3.93 4.04 1bpqA1 GLU 87 H 0.03 -0.01 -0.29 -0.55 8.60 7.79 1bpqA1 GLU 87 HA 0.02 0.16 0.52 -0.75 4.29 4.24 1bpqA1 GLU 87 HB2 0.03 -0.05 0.01 -0.04 2.09 2.04 1bpqA1 GLU 87 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 1bpqA1 GLU 87 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.24 1bpqA1 GLU 87 HG3 0.02 0.02 -0.01 -0.04 2.34 2.32 1bpqA1 ASN 88 H 0.04 0.28 -0.42 -0.55 8.53 7.88 1bpqA1 ASN 88 HA 0.06 -0.06 0.39 -0.75 4.76 4.40 1bpqA1 ASN 88 HB2 0.03 0.19 0.08 -0.04 2.88 3.13 1bpqA1 ASN 88 HB3 0.04 -0.04 -0.10 -0.04 2.79 2.66 1bpqA1 ASN 88 HD21 0.12 0.28 0.20 -0.04 7.03 7.59 1bpqA1 ASN 88 HD22 -0.00 0.04 0.04 -0.04 7.74 7.77 1bpqA1 ASN 89 H 0.04 0.06 0.20 -0.55 8.53 8.28 1bpqA1 ASN 89 HA 0.02 0.21 0.58 -0.75 4.76 4.82 1bpqA1 ASN 89 HB2 0.02 -0.16 0.00 -0.04 2.88 2.71 1bpqA1 ASN 89 HB3 0.01 -0.05 0.17 -0.04 2.79 2.89 1bpqA1 ASN 89 HD21 0.02 0.03 0.05 -0.04 7.03 7.08 1bpqA1 ASN 89 HD22 0.01 0.04 0.06 -0.04 7.74 7.82 1bpqA1 ALA 90 H 0.01 0.18 0.13 -0.55 8.40 8.17 1bpqA1 ALA 90 HA 0.03 0.14 0.14 -0.75 4.34 3.90 1bpqA1 ALA 90 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 1bpqA1 CYS 91 H 0.00 0.10 -0.17 -0.55 8.50 7.89 1bpqA1 CYS 91 HA -0.02 0.09 0.30 -0.75 4.58 4.19 1bpqA1 CYS 91 HB2 -0.03 -0.06 -0.34 -0.04 2.97 2.49 1bpqA1 CYS 91 HB3 -0.00 -0.00 -0.03 -0.04 2.97 2.89 1bpqA1 GLU 92 H 0.04 0.08 -0.22 -0.55 8.60 7.95 1bpqA1 GLU 92 HA 0.08 0.11 0.21 -0.75 4.29 3.93 1bpqA1 GLU 92 HB2 0.20 0.05 0.07 -0.04 2.09 2.37 1bpqA1 GLU 92 HB3 0.09 0.05 0.02 -0.04 1.99 2.11 1bpqA1 GLU 92 HG2 0.05 -0.04 0.10 -0.04 2.34 2.42 1bpqA1 GLU 92 HG3 0.09 -0.02 0.08 -0.04 2.34 2.45 1bpqA1 ALA 93 H 0.03 0.55 -0.37 -0.55 8.40 8.06 1bpqA1 ALA 93 HA -0.06 -0.00 0.31 -0.75 4.34 3.83 1bpqA1 ALA 93 HB3 0.01 0.05 -0.08 -0.04 1.41 1.34 1bpqA1 PHE 94 H 0.13 0.47 -0.18 -0.55 8.34 8.21 1bpqA1 PHE 94 HA -0.08 0.02 0.42 -0.75 4.62 4.24 1bpqA1 PHE 94 HB2 -0.05 0.05 0.15 -0.04 3.15 3.26 1bpqA1 PHE 94 HB3 -0.07 0.09 0.18 -0.04 3.06 3.21 1bpqA1 PHE 94 HD2 -0.06 -0.00 -0.14 -0.04 7.28 7.04 1bpqA1 PHE 94 HE2 -0.04 0.06 -0.02 -0.04 7.38 7.35 1bpqA1 PHE 94 HZ -0.03 0.01 -0.04 -0.04 7.32 7.21 1bpqA1 ILE 95 H 0.07 0.53 -0.08 -0.55 8.25 8.22 1bpqA1 ILE 95 HA 0.00 -0.01 0.39 -0.75 4.18 3.81 1bpqA1 ILE 95 HB 0.01 0.08 0.11 -0.04 1.89 2.04 1bpqA1 ILE 95 HG12 -0.22 -0.04 0.02 -0.04 1.49 1.20 1bpqA1 ILE 95 HG13 0.01 0.01 0.03 -0.04 1.21 1.22 1bpqA1 ILE 95 HG23 -0.07 0.01 -0.03 -0.04 0.93 0.80 1bpqA1 ILE 95 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.60 1bpqA1 CYS 96 H -0.34 0.55 -0.20 -0.55 8.50 7.96 1bpqA1 CYS 96 HA -1.01 -0.01 0.19 -0.75 4.58 3.00 1bpqA1 CYS 96 HB2 -0.83 0.09 0.10 -0.04 2.97 2.28 1bpqA1 CYS 96 HB3 -0.32 0.12 0.13 -0.04 2.97 2.85 1bpqA1 ASN 97 H -0.24 0.49 -0.29 -0.55 8.53 7.95 1bpqA1 ASN 97 HA -0.18 -0.01 0.46 -0.75 4.76 4.27 1bpqA1 ASN 97 HB2 -0.21 0.06 0.14 -0.04 2.88 2.83 1bpqA1 ASN 97 HB3 -0.37 0.13 0.16 -0.04 2.79 2.67 1bpqA1 ASN 97 HD21 -0.18 -0.02 -0.04 -0.04 7.03 6.74 1bpqA1 ASN 97 HD22 -0.34 0.03 -0.10 -0.04 7.74 7.29 1bpqA1 CYS 98 H -0.22 0.60 -0.02 -0.55 8.50 8.31 1bpqA1 CYS 98 HA -0.14 -0.02 0.43 -0.75 4.58 4.10 1bpqA1 CYS 98 HB2 0.03 0.21 0.16 -0.04 2.97 3.33 1bpqA1 CYS 98 HB3 -0.08 -0.04 -0.02 -0.04 2.97 2.78 1bpqA1 ASP 99 H -0.15 0.61 -0.17 -0.55 8.40 8.14 1bpqA1 ASP 99 HA -0.58 0.01 0.38 -0.75 4.63 3.69 1bpqA1 ASP 99 HB2 -0.17 0.11 0.03 -0.04 2.71 2.64 1bpqA1 ASP 99 HB3 -0.09 -0.07 -0.08 -0.04 2.70 2.41 1bpqA1 ARG 100 H -0.18 0.64 -0.11 -0.55 8.46 8.26 1bpqA1 ARG 100 HA -0.12 -0.00 0.41 -0.75 4.34 3.88 1bpqA1 ARG 100 HB2 -0.13 0.02 0.07 -0.04 1.90 1.82 1bpqA1 ARG 100 HB3 -0.13 0.08 0.17 -0.04 1.80 1.88 1bpqA1 ARG 100 HG2 -0.08 -0.01 -0.17 -0.04 1.67 1.37 1bpqA1 ARG 100 HG3 -0.06 -0.05 0.02 -0.04 1.67 1.53 1bpqA1 ARG 100 HD2 -0.04 -0.10 -0.15 -0.04 3.22 2.89 1bpqA1 ARG 100 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.07 1bpqA1 ASN 101 H -0.14 0.63 -0.15 -0.55 8.53 8.32 1bpqA1 ASN 101 HA -0.10 -0.01 0.31 -0.75 4.76 4.21 1bpqA1 ASN 101 HB2 -0.11 0.15 0.18 -0.04 2.88 3.05 1bpqA1 ASN 101 HB3 -0.09 -0.07 0.00 -0.04 2.79 2.60 1bpqA1 ASN 101 HD21 -0.12 -0.05 -0.03 -0.04 7.03 6.80 1bpqA1 ASN 101 HD22 -0.12 -0.02 -0.03 -0.04 7.74 7.53 1bpqA1 ALA 102 H -0.18 0.59 -0.14 -0.55 8.40 8.13 1bpqA1 ALA 102 HA -0.25 -0.02 0.43 -0.75 4.34 3.74 1bpqA1 ALA 102 HB3 -0.51 0.01 0.08 -0.04 1.41 0.95 1bpqA1 ALA 103 H -0.20 0.64 -0.15 -0.55 8.40 8.15 1bpqA1 ALA 103 HA -0.55 -0.05 0.30 -0.75 4.34 3.29 1bpqA1 ALA 103 HB3 -0.14 0.03 -0.05 -0.04 1.41 1.20 1bpqA1 ILE 104 H -0.14 0.53 -0.14 -0.55 8.25 7.95 1bpqA1 ILE 104 HA -0.05 0.05 0.48 -0.75 4.18 3.89 1bpqA1 ILE 104 HB -0.07 0.08 0.16 -0.04 1.89 2.02 1bpqA1 ILE 104 HG12 -0.04 0.01 0.04 -0.04 1.49 1.45 1bpqA1 ILE 104 HG13 -0.07 0.02 0.06 -0.04 1.21 1.18 1bpqA1 ILE 104 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 1bpqA1 ILE 104 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 1bpqA1 CYS 105 H -0.09 0.67 0.01 -0.55 8.50 8.54 1bpqA1 CYS 105 HA 0.02 -0.03 0.37 -0.75 4.58 4.18 1bpqA1 CYS 105 HB2 -0.03 0.12 0.16 -0.04 2.97 3.18 1bpqA1 CYS 105 HB3 0.01 0.08 0.21 -0.04 2.97 3.23 1bpqA1 PHE 106 H -0.02 0.72 -0.15 -0.55 8.34 8.34 1bpqA1 PHE 106 HA -0.08 -0.11 0.29 -0.75 4.62 3.96 1bpqA1 PHE 106 HB2 -0.33 0.22 0.16 -0.04 3.15 3.15 1bpqA1 PHE 106 HB3 -0.57 -0.08 -0.01 -0.04 3.06 2.37 1bpqA1 PHE 106 HD2 -0.74 -0.07 -0.05 -0.04 7.28 6.38 1bpqA1 PHE 106 HE2 -0.31 -0.06 -0.15 -0.04 7.38 6.82 1bpqA1 PHE 106 HZ -0.06 -0.02 -0.08 -0.04 7.32 7.11 1bpqA1 SER 107 H 0.03 0.48 -0.22 -0.55 8.46 8.21 1bpqA1 SER 107 HA 0.07 -0.01 0.39 -0.75 4.49 4.18 1bpqA1 SER 107 HB2 0.02 -0.01 0.10 -0.04 3.95 4.01 1bpqA1 SER 107 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.88 1bpqA1 LYS 108 H 0.05 0.51 -0.31 -0.55 8.42 8.12 1bpqA1 LYS 108 HA 0.03 0.15 0.97 -0.75 4.32 4.72 1bpqA1 LYS 108 HB2 0.02 0.04 0.06 -0.04 1.87 1.96 1bpqA1 LYS 108 HB3 0.02 -0.12 0.14 -0.04 1.79 1.79 1bpqA1 LYS 108 HG2 0.01 0.17 -0.13 -0.04 1.46 1.47 1bpqA1 LYS 108 HG3 0.00 -0.11 -0.07 -0.04 1.46 1.24 1bpqA1 LYS 108 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.56 1bpqA1 LYS 108 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1bpqA1 LYS 108 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 1bpqA1 LYS 108 HE3 0.00 -0.08 -0.00 -0.04 2.99 2.88 1bpqA1 VAL 109 H 0.07 0.39 -0.06 -0.55 8.24 8.10 1bpqA1 VAL 109 HA 0.04 0.15 0.86 -0.75 4.13 4.43 1bpqA1 VAL 109 HB 0.04 -0.16 0.04 -0.04 2.12 2.00 1bpqA1 VAL 109 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 1bpqA1 VAL 109 HG23 0.06 0.06 -0.11 -0.04 0.95 0.91 1bpqA1 PRO 110 HA 0.08 0.11 0.46 -0.51 4.44 4.57 1bpqA1 PRO 110 HB2 0.06 -0.12 -0.04 -0.04 2.28 2.14 1bpqA1 PRO 110 HB3 0.06 0.06 0.03 -0.04 2.02 2.12 1bpqA1 PRO 110 HG2 0.04 0.01 0.08 -0.04 2.03 2.12 1bpqA1 PRO 110 HG3 0.04 0.11 0.06 -0.04 2.03 2.20 1bpqA1 PRO 110 HD2 0.05 -0.06 0.23 -0.04 3.68 3.85 1bpqA1 PRO 110 HD3 0.04 0.25 0.24 -0.04 3.65 4.13 1bpqA1 TYR 111 H 0.17 0.21 0.16 -0.55 8.29 8.27 1bpqA1 TYR 111 HA -0.04 0.14 0.85 -0.75 4.56 4.75 1bpqA1 TYR 111 HB2 -0.05 0.14 0.04 -0.04 3.06 3.15 1bpqA1 TYR 111 HB3 -0.03 -0.03 0.17 -0.04 2.98 3.05 1bpqA1 TYR 111 HD2 -0.21 -0.06 -0.17 -0.04 7.15 6.66 1bpqA1 TYR 111 HE2 -0.52 0.02 -0.12 -0.04 6.85 6.20 1bpqA1 ASN 112 H 0.03 0.19 -0.05 -0.55 8.53 8.15 1bpqA1 ASN 112 HA 0.03 0.22 0.86 -0.75 4.76 5.12 1bpqA1 ASN 112 HB2 0.11 -0.04 0.19 -0.04 2.88 3.10 1bpqA1 ASN 112 HB3 -0.22 -0.01 0.11 -0.04 2.79 2.63 1bpqA1 ASN 112 HD21 0.08 0.05 -0.05 -0.04 7.03 7.07 1bpqA1 ASN 112 HD22 0.20 -0.09 -0.02 -0.04 7.74 7.79 1bpqA1 LYS 113 H 0.21 0.33 -0.09 -0.55 8.42 8.31 1bpqA1 LYS 113 HA 0.16 0.09 0.52 -0.75 4.32 4.34 1bpqA1 LYS 113 HB2 0.07 0.06 0.03 -0.04 1.87 1.99 1bpqA1 LYS 113 HB3 0.22 0.06 0.11 -0.04 1.79 2.14 1bpqA1 LYS 113 HG2 0.02 -0.07 0.05 -0.04 1.46 1.41 1bpqA1 LYS 113 HG3 0.05 0.05 0.04 -0.04 1.46 1.56 1bpqA1 LYS 113 HD2 0.11 0.06 0.10 -0.04 1.69 1.91 1bpqA1 LYS 113 HD3 0.15 -0.00 0.25 -0.04 1.68 2.03 1bpqA1 LYS 113 HE2 0.02 0.01 0.06 -0.04 2.99 3.03 1bpqA1 LYS 113 HE3 0.04 0.05 0.09 -0.04 2.99 3.12 1bpqA1 GLU 114 H -0.13 0.04 -0.35 -0.55 8.60 7.62 1bpqA1 GLU 114 HA -0.10 0.18 0.52 -0.75 4.29 4.14 1bpqA1 GLU 114 HB2 -0.15 0.04 0.12 -0.04 2.09 2.06 1bpqA1 GLU 114 HB3 -0.10 0.01 0.06 -0.04 1.99 1.92 1bpqA1 GLU 114 HG2 -0.37 0.01 -0.03 -0.04 2.34 1.91 1bpqA1 GLU 114 HG3 -0.15 0.03 0.01 -0.04 2.34 2.19 1bpqA1 HIS 115 H -0.32 0.60 -0.20 -0.55 8.41 7.94 1bpqA1 HIS 115 HA -0.29 0.18 0.80 -0.75 4.63 4.57 1bpqA1 HIS 115 HB2 -1.15 0.13 0.10 -0.04 3.26 2.30 1bpqA1 HIS 115 HB3 -0.85 -0.21 0.18 -0.04 3.20 2.28 1bpqA1 HIS 115 HD2 -0.16 0.11 -0.04 -0.04 6.97 6.82 1bpqA1 HIS 115 HE1 -0.03 0.08 -0.08 -0.04 7.75 7.67 1bpqA1 LYS 116 H -0.18 0.39 -0.37 -0.55 8.42 7.70 1bpqA1 LYS 116 HA -0.08 0.07 0.61 -0.75 4.32 4.17 1bpqA1 LYS 116 HB2 0.06 -0.13 0.19 -0.04 1.87 1.95 1bpqA1 LYS 116 HB3 -0.01 0.09 0.18 -0.04 1.79 2.02 1bpqA1 LYS 116 HG2 0.08 -0.09 0.04 -0.04 1.46 1.45 1bpqA1 LYS 116 HG3 0.03 0.00 -0.06 -0.04 1.46 1.39 1bpqA1 LYS 116 HD2 0.11 0.05 0.13 -0.04 1.69 1.93 1bpqA1 LYS 116 HD3 0.25 -0.07 0.06 -0.04 1.68 1.88 1bpqA1 LYS 116 HE2 0.07 -0.17 -0.00 -0.04 2.99 2.84 1bpqA1 LYS 116 HE3 0.06 -0.07 0.03 -0.04 2.99 2.97 1bpqA1 ASN 117 H -0.02 0.80 0.46 -0.55 8.53 9.22 1bpqA1 ASN 117 HA -0.01 0.06 0.34 -0.75 4.76 4.40 1bpqA1 ASN 117 HB2 -0.02 0.10 -0.10 -0.04 2.88 2.82 1bpqA1 ASN 117 HB3 -0.01 -0.08 0.14 -0.04 2.79 2.80 1bpqA1 ASN 117 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1bpqA1 ASN 117 HD22 0.00 -0.05 -0.00 -0.04 7.74 7.65 1bpqA1 LEU 118 H -0.09 0.18 -0.21 -0.55 8.37 7.71 1bpqA1 LEU 118 HA -0.05 0.00 0.32 -0.75 4.35 3.87 1bpqA1 LEU 118 HB2 -0.12 0.10 0.07 -0.04 1.64 1.65 1bpqA1 LEU 118 HB3 -0.09 0.06 -0.06 -0.04 1.64 1.50 1bpqA1 LEU 118 HG -0.05 0.13 -0.29 -0.04 1.64 1.39 1bpqA1 LEU 118 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1bpqA1 LEU 118 HD23 -0.10 -0.04 -0.26 -0.04 0.89 0.45 1bpqA1 ASP 119 H -0.03 0.15 0.19 -0.55 8.40 8.16 1bpqA1 ASP 119 HA -0.02 0.07 0.48 -0.75 4.63 4.40 1bpqA1 ASP 119 HB2 -0.02 0.12 0.20 -0.04 2.71 2.97 1bpqA1 ASP 119 HB3 -0.02 -0.05 0.21 -0.04 2.70 2.80 1bpqA1 LYS 120 H -0.03 0.21 0.15 -0.55 8.42 8.19 1bpqA1 LYS 120 HA -0.04 0.10 0.12 -0.75 4.32 3.74 1bpqA1 LYS 120 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.84 1bpqA1 LYS 120 HB3 -0.04 -0.02 0.10 -0.04 1.79 1.79 1bpqA1 LYS 120 HG2 -0.03 0.24 0.03 -0.04 1.46 1.66 1bpqA1 LYS 120 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.37 1bpqA1 LYS 120 HD2 -0.06 -0.06 -0.05 -0.04 1.69 1.48 1bpqA1 LYS 120 HD3 -0.06 -0.05 -0.13 -0.04 1.68 1.40 1bpqA1 LYS 120 HE2 -0.02 -0.07 -0.10 -0.04 2.99 2.75 1bpqA1 LYS 120 HE3 -0.04 0.04 -0.19 -0.04 2.99 2.76 1bpqA1 LYS 121 H -0.02 0.05 -0.60 -0.55 8.42 7.29 1bpqA1 LYS 121 HA -0.02 0.09 0.66 -0.75 4.32 4.29 1bpqA1 LYS 121 HB2 -0.01 0.02 0.04 -0.04 1.87 1.87 1bpqA1 LYS 121 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1bpqA1 LYS 121 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1bpqA1 LYS 121 HG3 -0.01 0.08 -0.14 -0.04 1.46 1.35 1bpqA1 LYS 121 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.60 1bpqA1 LYS 121 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1bpqA1 LYS 121 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1bpqA1 LYS 121 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1bpqA1 ASN 122 H -0.03 0.52 -0.05 -0.55 8.53 8.43 1bpqA1 ASN 122 HA -0.01 0.08 0.16 -0.75 4.76 4.23 1bpqA1 ASN 122 HB2 -0.03 0.06 0.01 -0.04 2.88 2.87 1bpqA1 ASN 122 HB3 -0.02 -0.02 0.13 -0.04 2.79 2.84 1bpqA1 ASN 122 HD21 -0.01 -0.06 0.04 -0.04 7.03 6.96 1bpqA1 ASN 122 HD22 -0.02 0.41 0.15 -0.04 7.74 8.24 1bpqA1 CYS 123 H -0.03 0.27 -0.81 -0.55 8.50 7.38 1bpqA1 CYS 123 HA -0.03 0.20 0.46 -0.75 4.58 4.45 1bpqA1 CYS 123 HB2 -0.07 0.07 -0.04 -0.04 2.97 2.88 1bpqA1 CYS 123 HB3 -0.11 0.23 -0.05 -0.04 2.97 3.00