============================================================================= 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. PHE 4 1.000 35.091 13.413 -4.651 -99.200 -91.000 TYR 10 0.840 35.668 2.950 4.761 -99.200 -91.000 TYR 21 0.840 20.864 12.659 1.502 -99.200 -91.000 PHE 22 1.000 25.341 5.780 -1.616 -99.200 -91.000 TYR 23 0.840 26.170 10.794 -8.356 -99.200 -91.000 PHE 33 1.000 27.386 6.510 3.603 -99.200 -91.000 TYR 35 0.840 31.225 8.492 8.963 -99.200 -91.000 PHE 45 1.000 29.060 14.454 -0.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bpiA1 ARG 1 HA -0.17 0.00 0.15 -0.75 4.34 3.58 1bpiA1 ARG 1 HB2 -0.08 -0.05 -0.06 -0.04 1.90 1.67 1bpiA1 ARG 1 HB3 -0.23 0.04 0.01 -0.04 1.80 1.58 1bpiA1 ARG 1 HG2 -0.04 -0.07 -0.01 -0.04 1.67 1.50 1bpiA1 ARG 1 HG3 0.01 0.00 -0.04 -0.04 1.67 1.60 1bpiA1 ARG 1 HD2 -0.31 0.22 -0.08 -0.04 3.22 3.01 1bpiA1 ARG 1 HD3 -0.12 -0.14 -0.09 -0.04 3.22 2.83 1bpiA1 PRO 2 HA -0.13 -0.03 0.71 -0.51 4.44 4.49 1bpiA1 PRO 2 HB2 -1.19 -0.15 -0.05 -0.04 2.28 0.85 1bpiA1 PRO 2 HB3 -0.24 -0.02 0.11 -0.04 2.02 1.83 1bpiA1 PRO 2 HG2 -0.34 0.14 0.10 -0.04 2.03 1.89 1bpiA1 PRO 2 HG3 -0.09 0.02 0.11 -0.04 2.03 2.02 1bpiA1 PRO 2 HD2 -0.21 0.19 0.24 -0.04 3.68 3.86 1bpiA1 PRO 2 HD3 -0.12 0.09 0.07 -0.04 3.65 3.66 1bpiA1 ASP 3 H -0.05 0.14 0.18 -0.55 8.40 8.12 1bpiA1 ASP 3 HA -0.04 0.18 0.34 -0.75 4.63 4.35 1bpiA1 ASP 3 HB2 0.03 0.02 0.01 -0.04 2.71 2.72 1bpiA1 ASP 3 HB3 0.01 0.06 0.13 -0.04 2.70 2.86 1bpiA1 PHE 4 H -0.02 0.07 -0.23 -0.55 8.34 7.61 1bpiA1 PHE 4 HA 0.02 0.08 0.37 -0.75 4.62 4.33 1bpiA1 PHE 4 HB2 0.01 -0.07 0.08 -0.04 3.15 3.13 1bpiA1 PHE 4 HB3 0.00 0.00 0.07 -0.04 3.06 3.10 1bpiA1 PHE 4 HD2 0.04 -0.04 -0.24 -0.04 7.28 6.99 1bpiA1 PHE 4 HE2 0.12 0.03 -0.09 -0.04 7.38 7.40 1bpiA1 PHE 4 HZ 0.08 0.04 -0.04 -0.04 7.32 7.36 1bpiA1 CYS 5 H -0.51 0.37 -0.49 -0.55 8.50 7.32 1bpiA1 CYS 5 HA 0.11 -0.01 0.50 -0.75 4.58 4.42 1bpiA1 CYS 5 HB2 -0.21 0.24 -0.04 -0.04 2.97 2.92 1bpiA1 CYS 5 HB3 -0.15 -0.00 0.03 -0.04 2.97 2.81 1bpiA1 LEU 6 H 0.01 0.42 -0.43 -0.55 8.37 7.82 1bpiA1 LEU 6 HA 0.11 0.04 0.59 -0.75 4.35 4.34 1bpiA1 LEU 6 HB2 0.03 0.07 0.04 -0.04 1.64 1.74 1bpiA1 LEU 6 HB3 0.04 -0.09 0.10 -0.04 1.64 1.65 1bpiA1 LEU 6 HG -0.01 0.08 -0.03 -0.04 1.64 1.63 1bpiA1 LEU 6 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1bpiA1 LEU 6 HD23 0.07 0.00 -0.11 -0.04 0.89 0.81 1bpiA1 GLU 7 H 0.10 0.22 -0.25 -0.55 8.60 8.12 1bpiA1 GLU 7 HA 0.04 0.06 0.49 -0.75 4.29 4.12 1bpiA1 GLU 7 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1bpiA1 GLU 7 HB3 0.06 0.00 0.10 -0.04 1.99 2.11 1bpiA1 GLU 7 HG2 0.16 0.36 0.35 -0.04 2.34 3.17 1bpiA1 GLU 7 HG3 0.12 -0.02 0.05 -0.04 2.34 2.45 1bpiA1 PRO 8 HA -0.03 0.11 0.61 -0.51 4.44 4.62 1bpiA1 PRO 8 HB2 -0.05 0.11 -0.06 -0.04 2.28 2.24 1bpiA1 PRO 8 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.07 1bpiA1 PRO 8 HG2 0.00 -0.01 0.04 -0.04 2.03 2.03 1bpiA1 PRO 8 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1bpiA1 PRO 8 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 1bpiA1 PRO 8 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 1bpiA1 PRO 9 HA -0.41 0.13 0.47 -0.51 4.44 4.12 1bpiA1 PRO 9 HB2 -1.71 -0.02 -0.16 -0.04 2.28 0.34 1bpiA1 PRO 9 HB3 -1.60 0.06 0.01 -0.04 2.02 0.45 1bpiA1 PRO 9 HG2 -0.64 -0.01 0.05 -0.04 2.03 1.38 1bpiA1 PRO 9 HG3 -1.95 0.03 0.00 -0.04 2.03 0.08 1bpiA1 PRO 9 HD2 -0.27 0.04 0.21 -0.04 3.68 3.62 1bpiA1 PRO 9 HD3 -0.37 0.19 0.17 -0.04 3.65 3.60 1bpiA1 TYR 10 H -0.13 0.20 0.08 -0.55 8.29 7.89 1bpiA1 TYR 10 HA -0.03 0.10 0.71 -0.75 4.56 4.58 1bpiA1 TYR 10 HB2 -0.03 0.11 -0.04 -0.04 3.06 3.05 1bpiA1 TYR 10 HB3 0.02 -0.11 0.15 -0.04 2.98 3.00 1bpiA1 TYR 10 HD2 0.05 0.03 -0.05 -0.04 7.15 7.14 1bpiA1 TYR 10 HE2 0.03 0.06 0.02 -0.04 6.85 6.92 1bpiA1 THR 11 H -0.09 0.20 0.16 -0.55 8.28 8.00 1bpiA1 THR 11 HA 0.22 0.05 0.72 -0.75 4.39 4.64 1bpiA1 THR 11 HB -0.10 -0.05 0.20 -0.04 4.32 4.33 1bpiA1 THR 11 HG23 -0.07 0.04 -0.06 -0.04 1.22 1.09 1bpiA1 GLY 12 H -0.83 -0.01 -0.00 -0.55 8.43 7.05 1bpiA1 GLY 12 HA2 -0.92 0.01 0.29 -0.51 4.01 2.89 1bpiA1 GLY 12 HA3 -0.30 0.20 0.55 -0.51 4.01 3.96 1bpiA1 PRO 13 HA -0.07 0.15 0.36 -0.51 4.44 4.37 1bpiA1 PRO 13 HB2 -0.01 0.02 0.02 -0.04 2.28 2.26 1bpiA1 PRO 13 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1bpiA1 PRO 13 HG2 0.01 0.00 -0.06 -0.04 2.03 1.93 1bpiA1 PRO 13 HG3 0.05 0.03 0.01 -0.04 2.03 2.08 1bpiA1 PRO 13 HD2 0.02 0.21 0.14 -0.04 3.68 4.01 1bpiA1 PRO 13 HD3 0.06 0.10 0.16 -0.04 3.65 3.93 1bpiA1 CYS 14 H -0.10 0.04 -0.19 -0.55 8.50 7.70 1bpiA1 CYS 14 HA -0.07 0.10 0.72 -0.75 4.58 4.58 1bpiA1 CYS 14 HB2 -0.16 -0.16 -0.20 -0.04 2.97 2.41 1bpiA1 CYS 14 HB3 -0.11 -0.01 0.10 -0.04 2.97 2.91 1bpiA1 LYS 15 H -0.08 0.03 0.17 -0.55 8.42 7.99 1bpiA1 LYS 15 HA -0.08 0.21 0.55 -0.75 4.32 4.24 1bpiA1 LYS 15 HB2 -0.05 -0.06 0.09 -0.04 1.87 1.81 1bpiA1 LYS 15 HB3 -0.05 -0.02 0.14 -0.04 1.79 1.83 1bpiA1 LYS 15 HG2 -0.05 -0.00 -0.10 -0.04 1.46 1.27 1bpiA1 LYS 15 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1bpiA1 LYS 15 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.51 1bpiA1 LYS 15 HD3 -0.06 0.18 -0.20 -0.04 1.68 1.55 1bpiA1 LYS 15 HE2 -0.04 0.19 -0.11 -0.04 2.99 2.98 1bpiA1 LYS 15 HE3 -0.03 -0.08 -0.04 -0.04 2.99 2.80 1bpiA1 ALA 16 H -0.13 0.30 0.03 -0.55 8.40 8.06 1bpiA1 ALA 16 HA -0.08 0.02 0.62 -0.75 4.34 4.15 1bpiA1 ALA 16 HB3 -0.14 -0.03 -0.14 -0.04 1.41 1.06 1bpiA1 ARG 17 H -0.07 0.12 0.01 -0.55 8.46 7.98 1bpiA1 ARG 17 HA -0.09 0.20 0.52 -0.75 4.34 4.22 1bpiA1 ARG 17 HB2 -0.05 -0.05 0.18 -0.04 1.90 1.94 1bpiA1 ARG 17 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.70 1bpiA1 ARG 17 HG2 -0.05 0.07 -0.05 -0.04 1.67 1.59 1bpiA1 ARG 17 HG3 -0.05 0.06 -0.31 -0.04 1.67 1.33 1bpiA1 ARG 17 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.10 1bpiA1 ARG 17 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.08 1bpiA1 ILE 18 H -0.11 0.76 0.00 -0.55 8.25 8.36 1bpiA1 ILE 18 HA -0.04 0.16 0.90 -0.75 4.18 4.45 1bpiA1 ILE 18 HB 0.05 0.00 0.07 -0.04 1.89 1.97 1bpiA1 ILE 18 HG12 -0.02 0.03 -0.07 -0.04 1.49 1.38 1bpiA1 ILE 18 HG13 -0.09 -0.08 -0.27 -0.04 1.21 0.73 1bpiA1 ILE 18 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 1bpiA1 ILE 18 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.67 1bpiA1 ILE 19 H -0.05 0.16 0.14 -0.55 8.25 7.94 1bpiA1 ILE 19 HA -0.16 0.22 0.69 -0.75 4.18 4.17 1bpiA1 ILE 19 HB -0.06 -0.03 0.15 -0.04 1.89 1.91 1bpiA1 ILE 19 HG12 -0.05 0.01 0.04 -0.04 1.49 1.46 1bpiA1 ILE 19 HG13 -0.05 -0.01 -0.01 -0.04 1.21 1.11 1bpiA1 ILE 19 HG23 -0.13 0.00 -0.10 -0.04 0.93 0.67 1bpiA1 ILE 19 HD13 -0.07 -0.01 -0.23 -0.04 0.88 0.53 1bpiA1 ARG 20 H -0.35 0.62 0.45 -0.55 8.46 8.63 1bpiA1 ARG 20 HA -0.00 0.18 0.86 -0.75 4.34 4.63 1bpiA1 ARG 20 HB2 -0.67 -0.01 -0.06 -0.04 1.90 1.13 1bpiA1 ARG 20 HB3 0.06 -0.01 0.06 -0.04 1.80 1.87 1bpiA1 ARG 20 HG2 -0.08 -0.01 -0.61 -0.04 1.67 0.93 1bpiA1 ARG 20 HG3 -0.18 -0.05 -0.16 -0.04 1.67 1.24 1bpiA1 ARG 20 HD2 -0.01 -0.08 -0.33 -0.04 3.22 2.76 1bpiA1 ARG 20 HD3 0.04 0.11 -0.05 -0.04 3.22 3.29 1bpiA1 TYR 21 H 0.38 0.65 0.26 -0.55 8.29 9.03 1bpiA1 TYR 21 HA 0.32 0.36 0.84 -0.75 4.56 5.33 1bpiA1 TYR 21 HB2 0.25 -0.05 -0.16 -0.04 3.06 3.06 1bpiA1 TYR 21 HB3 0.21 -0.01 -0.18 -0.04 2.98 2.96 1bpiA1 TYR 21 HD2 0.08 0.05 -0.43 -0.04 7.15 6.81 1bpiA1 TYR 21 HE2 0.04 0.06 -0.13 -0.04 6.85 6.78 1bpiA1 PHE 22 H 0.48 0.73 0.33 -0.55 8.34 9.33 1bpiA1 PHE 22 HA 0.43 0.08 0.44 -0.75 4.62 4.82 1bpiA1 PHE 22 HB2 0.02 0.12 0.02 -0.04 3.15 3.27 1bpiA1 PHE 22 HB3 -0.15 0.01 -0.11 -0.04 3.06 2.78 1bpiA1 PHE 22 HD2 0.14 0.14 -0.29 -0.04 7.28 7.23 1bpiA1 PHE 22 HE2 0.03 0.07 -0.18 -0.04 7.38 7.26 1bpiA1 PHE 22 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 1bpiA1 TYR 23 H 0.47 0.20 0.04 -0.55 8.29 8.44 1bpiA1 TYR 23 HA -0.14 0.02 0.56 -0.75 4.56 4.24 1bpiA1 TYR 23 HB2 0.03 -0.08 -0.04 -0.04 3.06 2.92 1bpiA1 TYR 23 HB3 0.09 0.14 0.14 -0.04 2.98 3.31 1bpiA1 TYR 23 HD2 -0.05 0.05 -0.27 -0.04 7.15 6.84 1bpiA1 TYR 23 HE2 -0.06 0.01 -0.23 -0.04 6.85 6.54 1bpiA1 ASN 24 H -0.63 0.63 0.22 -0.55 8.53 8.21 1bpiA1 ASN 24 HA -0.07 0.13 0.71 -0.75 4.76 4.78 1bpiA1 ASN 24 HB2 -0.55 0.04 0.09 -0.04 2.88 2.42 1bpiA1 ASN 24 HB3 -0.37 0.14 0.28 -0.04 2.79 2.80 1bpiA1 ASN 24 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 1bpiA1 ASN 24 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 1bpiA1 ALA 25 H -0.08 0.37 0.10 -0.55 8.40 8.24 1bpiA1 ALA 25 HA -0.40 0.08 0.27 -0.75 4.34 3.54 1bpiA1 ALA 25 HB3 0.12 0.07 0.04 -0.04 1.41 1.60 1bpiA1 LYS 26 H -0.06 0.05 -0.16 -0.55 8.42 7.70 1bpiA1 LYS 26 HA -0.02 0.11 0.47 -0.75 4.32 4.12 1bpiA1 LYS 26 HB2 -0.00 0.01 0.08 -0.04 1.87 1.92 1bpiA1 LYS 26 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 1bpiA1 LYS 26 HG2 -0.01 0.03 -0.11 -0.04 1.46 1.33 1bpiA1 LYS 26 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 1bpiA1 LYS 26 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1bpiA1 LYS 26 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1bpiA1 LYS 26 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1bpiA1 LYS 26 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1bpiA1 ALA 27 H -0.13 0.05 -0.24 -0.55 8.40 7.53 1bpiA1 ALA 27 HA -0.06 0.10 0.53 -0.75 4.34 4.16 1bpiA1 ALA 27 HB3 -0.10 -0.01 0.03 -0.04 1.41 1.29 1bpiA1 GLY 28 H -0.26 0.25 -0.18 -0.55 8.43 7.69 1bpiA1 GLY 28 HA2 -0.10 0.04 0.26 -0.51 4.01 3.70 1bpiA1 GLY 28 HA3 -0.04 0.09 0.46 -0.51 4.01 4.00 1bpiA1 LEU 29 H -0.40 0.32 0.01 -0.55 8.37 7.74 1bpiA1 LEU 29 HA -0.05 0.14 0.79 -0.75 4.35 4.47 1bpiA1 LEU 29 HB2 -0.14 -0.09 -0.15 -0.04 1.64 1.22 1bpiA1 LEU 29 HB3 -0.07 0.07 -0.18 -0.04 1.64 1.43 1bpiA1 LEU 29 HG -0.07 0.19 -0.57 -0.04 1.64 1.15 1bpiA1 LEU 29 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.75 1bpiA1 LEU 29 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 1bpiA1 CYS 30 H -0.02 0.15 0.10 -0.55 8.50 8.19 1bpiA1 CYS 30 HA -0.10 0.26 0.76 -0.75 4.58 4.75 1bpiA1 CYS 30 HB2 -0.08 -0.02 0.10 -0.04 2.97 2.92 1bpiA1 CYS 30 HB3 0.03 -0.04 -0.09 -0.04 2.97 2.84 1bpiA1 GLN 31 H -0.21 0.69 0.42 -0.55 8.47 8.83 1bpiA1 GLN 31 HA 0.12 0.12 0.82 -0.75 4.36 4.67 1bpiA1 GLN 31 HB2 -0.37 0.03 0.01 -0.04 2.15 1.77 1bpiA1 GLN 31 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1bpiA1 GLN 31 HG2 -0.03 0.04 -0.17 -0.04 2.40 2.21 1bpiA1 GLN 31 HG3 -0.18 -0.01 -0.69 -0.04 2.39 1.47 1bpiA1 GLN 31 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.85 1bpiA1 GLN 31 HE22 -0.04 0.02 -0.09 -0.04 7.69 7.54 1bpiA1 THR 32 H 0.03 0.10 0.16 -0.55 8.28 8.02 1bpiA1 THR 32 HA -0.03 0.34 0.95 -0.75 4.39 4.89 1bpiA1 THR 32 HB -0.12 0.05 0.06 -0.04 4.32 4.27 1bpiA1 THR 32 HG23 -0.40 -0.02 -0.06 -0.04 1.22 0.71 1bpiA1 PHE 33 H 0.11 0.72 0.40 -0.55 8.34 9.01 1bpiA1 PHE 33 HA 0.03 0.11 0.51 -0.75 4.62 4.51 1bpiA1 PHE 33 HB2 -0.12 -0.03 0.07 -0.04 3.15 3.03 1bpiA1 PHE 33 HB3 -0.12 0.07 -0.16 -0.04 3.06 2.80 1bpiA1 PHE 33 HD2 0.12 0.05 -0.36 -0.04 7.28 7.04 1bpiA1 PHE 33 HE2 0.10 0.12 -0.41 -0.04 7.38 7.14 1bpiA1 PHE 33 HZ -0.05 -0.01 -0.10 -0.04 7.32 7.12 1bpiA1 VAL 34 H 0.09 0.19 0.08 -0.55 8.24 8.05 1bpiA1 VAL 34 HA -0.20 0.20 0.78 -0.75 4.13 4.14 1bpiA1 VAL 34 HB -0.01 0.01 0.09 -0.04 2.12 2.16 1bpiA1 VAL 34 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.67 1bpiA1 VAL 34 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.76 1bpiA1 TYR 35 H -0.21 0.76 0.31 -0.55 8.29 8.60 1bpiA1 TYR 35 HA -0.06 0.13 0.82 -0.75 4.56 4.69 1bpiA1 TYR 35 HB2 -0.40 0.01 -0.02 -0.04 3.06 2.61 1bpiA1 TYR 35 HB3 -0.26 0.11 0.13 -0.04 2.98 2.92 1bpiA1 TYR 35 HD2 -0.01 0.16 0.03 -0.04 7.15 7.29 1bpiA1 TYR 35 HE2 0.03 0.12 -0.23 -0.04 6.85 6.74 1bpiA1 GLY 36 H -0.19 0.66 0.33 -0.55 8.43 8.68 1bpiA1 GLY 36 HA2 -0.22 0.40 0.27 -0.51 4.01 3.95 1bpiA1 GLY 36 HA3 -0.23 0.26 0.23 -0.51 4.01 3.76 1bpiA1 GLY 37 H -2.13 0.13 -0.22 -0.55 8.43 5.66 1bpiA1 GLY 37 HA2 -0.59 0.02 0.17 -0.51 4.01 3.10 1bpiA1 GLY 37 HA3 -0.32 0.13 0.51 -0.51 4.01 3.81 1bpiA1 CYS 38 H -0.32 0.24 -0.12 -0.55 8.50 7.76 1bpiA1 CYS 38 HA 0.09 0.11 0.56 -0.75 4.58 4.59 1bpiA1 CYS 38 HB2 0.03 -0.01 0.10 -0.04 2.97 3.05 1bpiA1 CYS 38 HB3 -0.03 0.10 -0.12 -0.04 2.97 2.88 1bpiA1 ARG 39 H 0.12 0.16 0.12 -0.55 8.46 8.31 1bpiA1 ARG 39 HA 0.12 0.07 0.25 -0.75 4.34 4.03 1bpiA1 ARG 39 HB2 0.21 0.09 -0.07 -0.04 1.90 2.09 1bpiA1 ARG 39 HB3 0.17 0.04 0.12 -0.04 1.80 2.08 1bpiA1 ARG 39 HG2 0.07 0.03 0.04 -0.04 1.67 1.77 1bpiA1 ARG 39 HG3 0.07 -0.11 -0.17 -0.04 1.67 1.42 1bpiA1 ARG 39 HD2 0.08 -0.00 -0.04 -0.04 3.22 3.21 1bpiA1 ARG 39 HD3 0.07 0.03 -0.00 -0.04 3.22 3.28 1bpiA1 ALA 40 H 0.22 -0.04 -0.20 -0.55 8.40 7.83 1bpiA1 ALA 40 HA 0.19 0.07 0.24 -0.75 4.34 4.08 1bpiA1 ALA 40 HB3 -0.20 0.02 -0.04 -0.04 1.41 1.15 1bpiA1 LYS 41 H 0.09 0.10 0.13 -0.55 8.42 8.18 1bpiA1 LYS 41 HA -0.08 0.19 0.74 -0.75 4.32 4.41 1bpiA1 LYS 41 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1bpiA1 LYS 41 HB3 -0.08 -0.13 0.17 -0.04 1.79 1.72 1bpiA1 LYS 41 HG2 -0.21 0.05 -0.01 -0.04 1.46 1.26 1bpiA1 LYS 41 HG3 -0.23 0.06 -0.04 -0.04 1.46 1.22 1bpiA1 LYS 41 HD2 -0.22 0.06 0.01 -0.04 1.69 1.50 1bpiA1 LYS 41 HD3 -0.20 -0.03 0.03 -0.04 1.68 1.44 1bpiA1 LYS 41 HE2 -1.98 -0.02 -0.01 -0.04 2.99 0.95 1bpiA1 LYS 41 HE3 -0.50 0.00 -0.00 -0.04 2.99 2.45 1bpiA1 ARG 42 H -0.12 0.13 0.11 -0.55 8.46 8.02 1bpiA1 ARG 42 HA -0.28 0.12 0.28 -0.75 4.34 3.70 1bpiA1 ARG 42 HB2 -0.32 -0.01 0.08 -0.04 1.90 1.61 1bpiA1 ARG 42 HB3 -1.04 0.01 -0.03 -0.04 1.80 0.70 1bpiA1 ARG 42 HG2 -0.35 0.04 -0.01 -0.04 1.67 1.31 1bpiA1 ARG 42 HG3 -0.25 -0.02 0.04 -0.04 1.67 1.40 1bpiA1 ARG 42 HD2 -0.30 0.02 0.01 -0.04 3.22 2.90 1bpiA1 ARG 42 HD3 -0.52 -0.04 0.02 -0.04 3.22 2.64 1bpiA1 ASN 43 H 0.02 0.07 -0.20 -0.55 8.53 7.88 1bpiA1 ASN 43 HA 0.16 0.04 0.52 -0.75 4.76 4.72 1bpiA1 ASN 43 HB2 0.26 0.21 0.09 -0.04 2.88 3.40 1bpiA1 ASN 43 HB3 0.10 -0.00 0.07 -0.04 2.79 2.92 1bpiA1 ASN 43 HD21 0.38 0.28 0.16 -0.04 7.03 7.80 1bpiA1 ASN 43 HD22 0.23 0.47 0.02 -0.04 7.74 8.41 1bpiA1 ASN 44 H -0.78 0.58 -0.19 -0.55 8.53 7.59 1bpiA1 ASN 44 HA 0.26 0.16 0.63 -0.75 4.76 5.05 1bpiA1 ASN 44 HB2 0.01 -0.04 -0.34 -0.04 2.88 2.47 1bpiA1 ASN 44 HB3 -0.20 0.18 -0.05 -0.04 2.79 2.67 1bpiA1 ASN 44 HD21 -1.32 -0.06 -0.08 -0.04 7.03 5.52 1bpiA1 ASN 44 HD22 -0.33 -0.02 -0.03 -0.04 7.74 7.31 1bpiA1 PHE 45 H 0.33 0.59 0.28 -0.55 8.34 8.99 1bpiA1 PHE 45 HA 0.09 0.15 0.86 -0.75 4.62 4.97 1bpiA1 PHE 45 HB2 0.21 -0.01 -0.06 -0.04 3.15 3.25 1bpiA1 PHE 45 HB3 0.10 -0.17 0.01 -0.04 3.06 2.96 1bpiA1 PHE 45 HD2 0.15 0.00 -0.24 -0.04 7.28 7.16 1bpiA1 PHE 45 HE2 0.16 -0.02 -0.06 -0.04 7.38 7.42 1bpiA1 PHE 45 HZ 0.27 0.02 -0.07 -0.04 7.32 7.49 1bpiA1 LYS 46 H 0.21 0.18 0.17 -0.55 8.42 8.42 1bpiA1 LYS 46 HA 0.14 0.19 0.56 -0.75 4.32 4.46 1bpiA1 LYS 46 HB2 0.10 -0.04 0.10 -0.04 1.87 1.99 1bpiA1 LYS 46 HB3 0.09 0.03 0.10 -0.04 1.79 1.97 1bpiA1 LYS 46 HG2 0.06 0.06 -0.02 -0.04 1.46 1.52 1bpiA1 LYS 46 HG3 0.06 -0.01 -0.01 -0.04 1.46 1.46 1bpiA1 LYS 46 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 1bpiA1 LYS 46 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1bpiA1 LYS 46 HE2 0.03 0.01 -0.04 -0.04 2.99 2.96 1bpiA1 LYS 46 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1bpiA1 SER 47 H 0.21 0.12 -0.08 -0.55 8.46 8.16 1bpiA1 SER 47 HA 0.16 0.31 0.77 -0.75 4.49 4.98 1bpiA1 SER 47 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 1bpiA1 SER 47 HB3 0.06 0.18 -0.08 -0.04 3.93 4.05 1bpiA1 ALA 48 H -0.36 0.27 0.11 -0.55 8.40 7.87 1bpiA1 ALA 48 HA -0.79 0.11 0.49 -0.75 4.34 3.39 1bpiA1 ALA 48 HB3 -0.52 0.05 0.06 -0.04 1.41 0.96 1bpiA1 GLU 49 H -0.13 0.10 -0.13 -0.55 8.60 7.89 1bpiA1 GLU 49 HA -0.12 0.17 0.45 -0.75 4.29 4.03 1bpiA1 GLU 49 HB2 -0.05 -0.05 0.02 -0.04 2.09 1.97 1bpiA1 GLU 49 HB3 -0.05 0.09 -0.07 -0.04 1.99 1.91 1bpiA1 GLU 49 HG2 -0.04 0.07 0.00 -0.04 2.34 2.34 1bpiA1 GLU 49 HG3 -0.07 0.06 -0.00 -0.04 2.34 2.29 1bpiA1 ASP 50 H -0.06 0.03 -0.22 -0.55 8.40 7.60 1bpiA1 ASP 50 HA -0.04 0.13 0.52 -0.75 4.63 4.49 1bpiA1 ASP 50 HB2 0.12 -0.06 0.10 -0.04 2.71 2.82 1bpiA1 ASP 50 HB3 0.22 0.09 -0.02 -0.04 2.70 2.95 1bpiA1 CYS 51 H -0.30 0.37 -0.25 -0.55 8.50 7.78 1bpiA1 CYS 51 HA -1.86 0.06 0.44 -0.75 4.58 2.48 1bpiA1 CYS 51 HB2 -0.25 -0.02 -0.07 -0.04 2.97 2.60 1bpiA1 CYS 51 HB3 -0.28 0.08 0.07 -0.04 2.97 2.80 1bpiA1 MET 52 H -0.24 0.54 -0.14 -0.55 8.47 8.08 1bpiA1 MET 52 HA -0.16 0.03 0.40 -0.75 4.52 4.03 1bpiA1 MET 52 HB2 -0.12 -0.01 0.10 -0.04 2.15 2.09 1bpiA1 MET 52 HB3 -0.13 -0.00 0.18 -0.04 2.03 2.03 1bpiA1 MET 52 HG2 -0.07 -0.04 -0.03 -0.04 2.63 2.45 1bpiA1 MET 52 HG3 -0.09 0.04 -0.31 -0.04 2.56 2.16 1bpiA1 MET 52 HE3 -0.04 -0.01 0.02 -0.04 2.10 2.03 1bpiA1 ARG 53 H -0.17 0.45 -0.26 -0.55 8.46 7.92 1bpiA1 ARG 53 HA -0.09 0.06 0.30 -0.75 4.34 3.86 1bpiA1 ARG 53 HB2 -0.07 -0.03 0.12 -0.04 1.90 1.88 1bpiA1 ARG 53 HB3 -0.08 0.05 0.20 -0.04 1.80 1.93 1bpiA1 ARG 53 HG2 -0.03 0.03 -0.16 -0.04 1.67 1.47 1bpiA1 ARG 53 HG3 -0.03 0.00 0.02 -0.04 1.67 1.62 1bpiA1 ARG 53 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1bpiA1 ARG 53 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1bpiA1 THR 54 H -0.22 0.33 -0.35 -0.55 8.28 7.49 1bpiA1 THR 54 HA -0.01 0.07 0.35 -0.75 4.39 4.05 1bpiA1 THR 54 HB -0.09 0.04 0.10 -0.04 4.32 4.33 1bpiA1 THR 54 HG23 0.39 -0.02 -0.05 -0.04 1.22 1.49 1bpiA1 CYS 55 H -0.29 0.45 -0.07 -0.55 8.50 8.04 1bpiA1 CYS 55 HA -0.38 0.13 0.74 -0.75 4.58 4.32 1bpiA1 CYS 55 HB2 -0.36 0.10 0.00 -0.04 2.97 2.67 1bpiA1 CYS 55 HB3 -0.97 0.01 0.01 -0.04 2.97 1.98 1bpiA1 GLY 56 H -0.26 0.54 0.05 -0.55 8.43 8.22 1bpiA1 GLY 56 HA2 -0.25 0.08 0.55 -0.51 4.01 3.88 1bpiA1 GLY 56 HA3 -0.13 -0.03 0.37 -0.51 4.01 3.71 1bpiA1 GLY 57 H -0.17 0.06 -0.29 -0.55 8.43 7.49 1bpiA1 GLY 57 HA2 -0.10 0.01 0.21 -0.51 4.01 3.61 1bpiA1 GLY 57 HA3 -0.08 0.17 0.42 -0.51 4.01 4.01 1bpiA1 ALA 58 H -0.04 0.10 0.05 -0.55 8.40 7.95 1bpiA1 ALA 58 HA -0.04 0.10 -0.06 -0.75 4.34 3.59 1bpiA1 ALA 58 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42