============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 6 1.000 10.828 -0.121 -0.202 -99.200 -91.000 PHE 14 1.000 3.339 -2.539 5.840 -99.200 -91.000 TYR 15 0.840 4.559 0.043 9.744 -99.200 -91.000 HIS 19 0.900 -4.685 0.083 10.305 -99.200 -91.000 PHE 31 1.000 -3.273 -2.956 -2.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdcA5 THR 1 HA 0.02 -0.01 0.04 -0.75 4.39 3.69 1bdcA5 THR 1 HB 0.04 -0.01 0.01 -0.04 4.32 4.32 1bdcA5 THR 1 HG23 0.07 -0.00 0.03 -0.04 1.22 1.28 1bdcA5 ALA 2 H 0.01 0.20 -0.02 -0.55 8.40 8.04 1bdcA5 ALA 2 HA 0.02 0.19 0.85 -0.75 4.34 4.64 1bdcA5 ALA 2 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1bdcA5 ASP 3 H 0.00 0.15 0.12 -0.55 8.40 8.13 1bdcA5 ASP 3 HA 0.01 0.06 0.82 -0.75 4.63 4.76 1bdcA5 ASP 3 HB2 0.00 0.01 0.08 -0.04 2.71 2.76 1bdcA5 ASP 3 HB3 -0.00 0.04 0.19 -0.04 2.70 2.88 1bdcA5 ASN 4 H 0.00 -0.11 0.17 -0.55 8.53 8.05 1bdcA5 ASN 4 HA -0.06 0.09 0.40 -0.75 4.76 4.43 1bdcA5 ASN 4 HB2 -0.04 0.07 -0.50 -0.04 2.88 2.36 1bdcA5 ASN 4 HB3 -0.07 0.01 -0.21 -0.04 2.79 2.48 1bdcA5 ASN 4 HD21 -0.21 -0.01 0.01 -0.04 7.03 6.77 1bdcA5 ASN 4 HD22 -0.20 -0.00 0.07 -0.04 7.74 7.57 1bdcA5 LYS 5 H 0.01 -0.20 0.15 -0.55 8.42 7.83 1bdcA5 LYS 5 HA 0.08 -0.11 0.44 -0.75 4.32 3.98 1bdcA5 LYS 5 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.78 1bdcA5 LYS 5 HB3 -0.03 0.28 0.07 -0.04 1.79 2.08 1bdcA5 LYS 5 HG2 0.18 0.02 -0.07 -0.04 1.46 1.55 1bdcA5 LYS 5 HG3 0.11 -0.15 0.04 -0.04 1.46 1.43 1bdcA5 LYS 5 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 1bdcA5 LYS 5 HD3 0.03 0.06 0.00 -0.04 1.68 1.73 1bdcA5 LYS 5 HE2 0.08 -0.09 0.01 -0.04 2.99 2.94 1bdcA5 LYS 5 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 1bdcA5 PHE 6 H 0.17 0.06 0.02 -0.55 8.34 8.03 1bdcA5 PHE 6 HA -0.01 -0.13 0.39 -0.75 4.62 4.13 1bdcA5 PHE 6 HB2 -0.01 0.14 -0.35 -0.04 3.15 2.89 1bdcA5 PHE 6 HB3 -0.01 -0.11 0.19 -0.04 3.06 3.09 1bdcA5 PHE 6 HD2 -0.04 -0.09 -0.05 -0.04 7.28 7.06 1bdcA5 PHE 6 HE2 -0.06 0.06 0.10 -0.04 7.38 7.44 1bdcA5 PHE 6 HZ -0.04 -0.33 0.14 -0.04 7.32 7.05 1bdcA5 ASN 7 H 0.05 -0.10 0.27 -0.55 8.53 8.20 1bdcA5 ASN 7 HA 0.03 0.19 0.75 -0.75 4.76 4.98 1bdcA5 ASN 7 HB2 0.03 0.10 -0.07 -0.04 2.88 2.90 1bdcA5 ASN 7 HB3 0.05 0.14 0.05 -0.04 2.79 2.99 1bdcA5 ASN 7 HD21 0.05 0.02 0.05 -0.04 7.03 7.10 1bdcA5 ASN 7 HD22 0.03 0.11 -0.02 -0.04 7.74 7.82 1bdcA5 LYS 8 H -0.01 -0.22 0.23 -0.55 8.42 7.87 1bdcA5 LYS 8 HA -0.01 0.15 0.42 -0.75 4.32 4.12 1bdcA5 LYS 8 HB2 -0.06 -0.11 0.21 -0.04 1.87 1.88 1bdcA5 LYS 8 HB3 -0.07 0.01 0.06 -0.04 1.79 1.75 1bdcA5 LYS 8 HG2 -0.02 0.10 0.04 -0.04 1.46 1.53 1bdcA5 LYS 8 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 1bdcA5 LYS 8 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.60 1bdcA5 LYS 8 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 1bdcA5 LYS 8 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 1bdcA5 LYS 8 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1bdcA5 GLU 9 H -0.10 -0.23 -0.10 -0.55 8.60 7.62 1bdcA5 GLU 9 HA -0.02 0.15 0.27 -0.75 4.29 3.93 1bdcA5 GLU 9 HB2 -0.03 0.29 -0.06 -0.04 2.09 2.25 1bdcA5 GLU 9 HB3 -0.05 -0.04 -0.12 -0.04 1.99 1.74 1bdcA5 GLU 9 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.33 1bdcA5 GLU 9 HG3 -0.02 -0.08 0.14 -0.04 2.34 2.34 1bdcA5 GLN 10 H -0.15 -0.11 -0.04 -0.55 8.47 7.62 1bdcA5 GLN 10 HA -0.12 0.25 0.60 -0.75 4.36 4.34 1bdcA5 GLN 10 HB2 -0.45 0.15 -0.13 -0.04 2.15 1.69 1bdcA5 GLN 10 HB3 -0.42 -0.05 -0.15 -0.04 2.02 1.37 1bdcA5 GLN 10 HG2 -0.31 -0.20 0.04 -0.04 2.40 1.88 1bdcA5 GLN 10 HG3 -1.34 0.24 0.04 -0.04 2.39 1.28 1bdcA5 GLN 10 HE21 -1.75 0.22 0.07 -0.04 6.97 5.46 1bdcA5 GLN 10 HE22 -0.28 0.08 0.05 -0.04 7.69 7.50 1bdcA5 GLN 11 H -0.10 0.05 -0.04 -0.55 8.47 7.84 1bdcA5 GLN 11 HA 0.03 0.12 0.36 -0.75 4.36 4.12 1bdcA5 GLN 11 HB2 0.09 -0.08 0.11 -0.04 2.15 2.23 1bdcA5 GLN 11 HB3 0.15 0.11 0.03 -0.04 2.02 2.27 1bdcA5 GLN 11 HG2 0.02 -0.22 -0.02 -0.04 2.40 2.14 1bdcA5 GLN 11 HG3 0.14 0.22 0.10 -0.04 2.39 2.81 1bdcA5 GLN 11 HE21 0.24 0.05 -0.01 -0.04 6.97 7.21 1bdcA5 GLN 11 HE22 0.17 0.09 0.01 -0.04 7.69 7.91 1bdcA5 ASN 12 H 0.07 0.08 -0.17 -0.55 8.53 7.97 1bdcA5 ASN 12 HA 0.22 0.11 0.29 -0.75 4.76 4.63 1bdcA5 ASN 12 HB2 0.07 0.07 -0.01 -0.04 2.88 2.98 1bdcA5 ASN 12 HB3 0.07 0.01 0.05 -0.04 2.79 2.87 1bdcA5 ASN 12 HD21 0.02 0.04 -0.09 -0.04 7.03 6.95 1bdcA5 ASN 12 HD22 0.03 0.04 -0.15 -0.04 7.74 7.62 1bdcA5 ALA 13 H 0.04 0.04 -0.57 -0.55 8.40 7.36 1bdcA5 ALA 13 HA 0.04 0.11 0.46 -0.75 4.34 4.20 1bdcA5 ALA 13 HB3 0.00 0.07 0.03 -0.04 1.41 1.47 1bdcA5 PHE 14 H 0.10 0.67 -0.14 -0.55 8.34 8.41 1bdcA5 PHE 14 HA -0.07 -0.06 0.36 -0.75 4.62 4.10 1bdcA5 PHE 14 HB2 -0.14 -0.09 0.05 -0.04 3.15 2.93 1bdcA5 PHE 14 HB3 -0.27 0.19 0.24 -0.04 3.06 3.18 1bdcA5 PHE 14 HD2 -0.59 -0.02 -0.04 -0.04 7.28 6.59 1bdcA5 PHE 14 HE2 -0.25 -0.00 -0.10 -0.04 7.38 6.99 1bdcA5 PHE 14 HZ -0.07 0.01 -0.09 -0.04 7.32 7.13 1bdcA5 TYR 15 H -0.20 0.42 -0.25 -0.55 8.29 7.70 1bdcA5 TYR 15 HA -0.79 0.01 0.22 -0.75 4.56 3.24 1bdcA5 TYR 15 HB2 -0.05 0.15 0.03 -0.04 3.06 3.14 1bdcA5 TYR 15 HB3 -0.09 -0.01 -0.01 -0.04 2.98 2.84 1bdcA5 TYR 15 HD2 -0.07 0.03 -0.02 -0.04 7.15 7.05 1bdcA5 TYR 15 HE2 0.16 -0.03 -0.05 -0.04 6.85 6.88 1bdcA5 GLU 16 H 0.00 0.24 -0.69 -0.55 8.60 7.61 1bdcA5 GLU 16 HA 0.16 0.08 0.51 -0.75 4.29 4.29 1bdcA5 GLU 16 HB2 0.03 0.04 0.15 -0.04 2.09 2.27 1bdcA5 GLU 16 HB3 0.06 -0.06 -0.00 -0.04 1.99 1.94 1bdcA5 GLU 16 HG2 0.08 -0.02 -0.06 -0.04 2.34 2.30 1bdcA5 GLU 16 HG3 0.07 0.23 0.13 -0.04 2.34 2.73 1bdcA5 ILE 17 H -0.03 0.73 0.10 -0.55 8.25 8.50 1bdcA5 ILE 17 HA 0.04 -0.05 0.33 -0.75 4.18 3.75 1bdcA5 ILE 17 HB 0.06 0.16 0.06 -0.04 1.89 2.12 1bdcA5 ILE 17 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.40 1bdcA5 ILE 17 HG13 0.04 0.17 -0.23 -0.04 1.21 1.15 1bdcA5 ILE 17 HG23 0.27 -0.04 -0.03 -0.04 0.93 1.09 1bdcA5 ILE 17 HD13 0.11 -0.02 -0.08 -0.04 0.88 0.84 1bdcA5 LEU 18 H -0.23 0.35 -0.94 -0.55 8.37 7.00 1bdcA5 LEU 18 HA -0.13 0.00 0.46 -0.75 4.35 3.93 1bdcA5 LEU 18 HB2 -0.46 0.22 0.02 -0.04 1.64 1.38 1bdcA5 LEU 18 HB3 -0.37 -0.04 0.18 -0.04 1.64 1.37 1bdcA5 LEU 18 HG -0.20 -0.02 -0.05 -0.04 1.64 1.33 1bdcA5 LEU 18 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1bdcA5 LEU 18 HD23 -0.09 0.07 -0.25 -0.04 0.89 0.57 1bdcA5 HIS 19 H -0.03 0.19 -0.69 -0.55 8.41 7.33 1bdcA5 HIS 19 HA -0.00 0.12 0.62 -0.75 4.63 4.61 1bdcA5 HIS 19 HB2 -0.01 0.17 -0.00 -0.04 3.26 3.38 1bdcA5 HIS 19 HB3 -0.00 -0.10 0.08 -0.04 3.20 3.13 1bdcA5 HIS 19 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.86 1bdcA5 HIS 19 HE1 -0.01 -0.11 0.05 -0.04 7.75 7.64 1bdcA5 LEU 20 H 0.05 0.12 0.06 -0.55 8.37 8.06 1bdcA5 LEU 20 HA 0.05 0.05 0.35 -0.75 4.35 4.05 1bdcA5 LEU 20 HB2 0.06 -0.01 0.11 -0.04 1.64 1.76 1bdcA5 LEU 20 HB3 0.05 -0.04 0.00 -0.04 1.64 1.62 1bdcA5 LEU 20 HG 0.06 0.12 0.16 -0.04 1.64 1.94 1bdcA5 LEU 20 HD13 0.12 -0.03 -0.05 -0.04 0.93 0.93 1bdcA5 LEU 20 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 1bdcA5 PRO 21 HA 0.03 0.11 0.40 -0.51 4.44 4.47 1bdcA5 PRO 21 HB2 0.02 0.01 -0.02 -0.04 2.28 2.24 1bdcA5 PRO 21 HB3 0.02 0.02 0.15 -0.04 2.02 2.16 1bdcA5 PRO 21 HG2 0.02 -0.00 0.10 -0.04 2.03 2.10 1bdcA5 PRO 21 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 1bdcA5 PRO 21 HD2 0.03 -0.01 0.22 -0.04 3.68 3.88 1bdcA5 PRO 21 HD3 0.05 0.26 0.22 -0.04 3.65 4.13 1bdcA5 ASN 22 H 0.03 0.08 -0.25 -0.55 8.53 7.84 1bdcA5 ASN 22 HA 0.02 0.17 0.65 -0.75 4.76 4.85 1bdcA5 ASN 22 HB2 0.02 0.03 0.05 -0.04 2.88 2.93 1bdcA5 ASN 22 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 1bdcA5 ASN 22 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 1bdcA5 ASN 22 HD22 0.03 0.04 -0.29 -0.04 7.74 7.48 1bdcA5 LEU 23 H 0.03 0.41 -0.49 -0.55 8.37 7.77 1bdcA5 LEU 23 HA 0.02 0.14 0.83 -0.75 4.35 4.58 1bdcA5 LEU 23 HB2 0.05 0.04 -0.09 -0.04 1.64 1.59 1bdcA5 LEU 23 HB3 0.04 -0.03 -0.06 -0.04 1.64 1.55 1bdcA5 LEU 23 HG 0.04 0.27 -0.31 -0.04 1.64 1.61 1bdcA5 LEU 23 HD13 0.07 -0.00 -0.22 -0.04 0.93 0.74 1bdcA5 LEU 23 HD23 0.07 -0.03 0.01 -0.04 0.89 0.90 1bdcA5 ASN 24 H 0.01 0.13 0.17 -0.55 8.53 8.28 1bdcA5 ASN 24 HA -0.01 0.28 0.86 -0.75 4.76 5.14 1bdcA5 ASN 24 HB2 -0.02 -0.15 0.06 -0.04 2.88 2.73 1bdcA5 ASN 24 HB3 -0.00 0.14 0.06 -0.04 2.79 2.94 1bdcA5 ASN 24 HD21 -0.02 -0.11 0.01 -0.04 7.03 6.87 1bdcA5 ASN 24 HD22 -0.02 0.09 0.06 -0.04 7.74 7.83 1bdcA5 GLU 25 H -0.02 0.25 0.14 -0.55 8.60 8.43 1bdcA5 GLU 25 HA -0.08 0.08 0.33 -0.75 4.29 3.87 1bdcA5 GLU 25 HB2 -0.03 0.07 0.12 -0.04 2.09 2.21 1bdcA5 GLU 25 HB3 -0.04 0.04 0.01 -0.04 1.99 1.95 1bdcA5 GLU 25 HG2 -0.06 -0.13 0.04 -0.04 2.34 2.14 1bdcA5 GLU 25 HG3 -0.04 0.10 -0.06 -0.04 2.34 2.30 1bdcA5 GLU 26 H -0.04 0.06 -0.45 -0.55 8.60 7.61 1bdcA5 GLU 26 HA -0.06 0.12 0.38 -0.75 4.29 3.98 1bdcA5 GLU 26 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1bdcA5 GLU 26 HB3 -0.04 0.06 0.01 -0.04 1.99 1.98 1bdcA5 GLU 26 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 1bdcA5 GLU 26 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 1bdcA5 GLN 27 H -0.07 0.12 -0.08 -0.55 8.47 7.89 1bdcA5 GLN 27 HA -0.12 0.10 0.37 -0.75 4.36 3.96 1bdcA5 GLN 27 HB2 -0.05 0.03 0.00 -0.04 2.15 2.09 1bdcA5 GLN 27 HB3 -0.03 0.03 0.09 -0.04 2.02 2.06 1bdcA5 GLN 27 HG2 -0.07 0.00 0.16 -0.04 2.40 2.45 1bdcA5 GLN 27 HG3 -0.00 0.06 0.02 -0.04 2.39 2.42 1bdcA5 GLN 27 HE21 0.03 0.05 0.07 -0.04 6.97 7.07 1bdcA5 GLN 27 HE22 0.01 0.05 0.06 -0.04 7.69 7.77 1bdcA5 ARG 28 H -0.22 0.28 -0.19 -0.55 8.46 7.77 1bdcA5 ARG 28 HA -2.13 0.02 0.46 -0.75 4.34 1.94 1bdcA5 ARG 28 HB2 -0.16 -0.04 0.03 -0.04 1.90 1.69 1bdcA5 ARG 28 HB3 -0.11 0.02 -0.03 -0.04 1.80 1.65 1bdcA5 ARG 28 HG2 0.08 -0.04 -0.02 -0.04 1.67 1.65 1bdcA5 ARG 28 HG3 -0.08 0.27 -0.00 -0.04 1.67 1.82 1bdcA5 ARG 28 HD2 0.11 0.12 -0.01 -0.04 3.22 3.40 1bdcA5 ARG 28 HD3 0.07 -0.01 -0.13 -0.04 3.22 3.11 1bdcA5 ASN 29 H -0.20 0.47 -0.02 -0.55 8.53 8.23 1bdcA5 ASN 29 HA -0.08 -0.06 0.28 -0.75 4.76 4.15 1bdcA5 ASN 29 HB2 -0.07 -0.05 0.14 -0.04 2.88 2.85 1bdcA5 ASN 29 HB3 -0.09 0.20 0.11 -0.04 2.79 2.96 1bdcA5 ASN 29 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 1bdcA5 ASN 29 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 1bdcA5 GLY 30 H -0.29 0.17 -1.29 -0.55 8.43 6.48 1bdcA5 GLY 30 HA2 -0.08 -0.01 0.39 -0.51 4.01 3.81 1bdcA5 GLY 30 HA3 -0.14 0.07 0.34 -0.51 4.01 3.77 1bdcA5 PHE 31 H -0.54 0.39 0.21 -0.55 8.34 7.85 1bdcA5 PHE 31 HA 0.00 0.03 0.41 -0.75 4.62 4.31 1bdcA5 PHE 31 HB2 0.01 -0.05 -0.01 -0.04 3.15 3.05 1bdcA5 PHE 31 HB3 0.00 -0.01 0.15 -0.04 3.06 3.16 1bdcA5 PHE 31 HD2 0.01 -0.03 0.03 -0.04 7.28 7.25 1bdcA5 PHE 31 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1bdcA5 PHE 31 HZ 0.00 0.03 -0.00 -0.04 7.32 7.31 1bdcA5 ILE 32 H 0.10 0.51 -0.20 -0.55 8.25 8.10 1bdcA5 ILE 32 HA 0.14 -0.04 0.45 -0.75 4.18 3.98 1bdcA5 ILE 32 HB 0.15 0.01 -0.12 -0.04 1.89 1.89 1bdcA5 ILE 32 HG12 0.14 0.01 -0.12 -0.04 1.49 1.48 1bdcA5 ILE 32 HG13 -0.02 0.10 -0.17 -0.04 1.21 1.08 1bdcA5 ILE 32 HG23 0.32 -0.01 -0.06 -0.04 0.93 1.14 1bdcA5 ILE 32 HD13 0.10 -0.02 -0.25 -0.04 0.88 0.68 1bdcA5 GLN 33 H -0.01 0.47 -0.41 -0.55 8.47 7.98 1bdcA5 GLN 33 HA -0.00 -0.06 0.42 -0.75 4.36 3.96 1bdcA5 GLN 33 HB2 -0.02 -0.04 0.17 -0.04 2.15 2.22 1bdcA5 GLN 33 HB3 -0.02 0.19 0.34 -0.04 2.02 2.49 1bdcA5 GLN 33 HG2 -0.00 -0.01 -0.31 -0.04 2.40 2.04 1bdcA5 GLN 33 HG3 -0.01 -0.09 0.04 -0.04 2.39 2.29 1bdcA5 GLN 33 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1bdcA5 GLN 33 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.59 1bdcA5 SER 34 H 0.04 0.43 -0.59 -0.55 8.46 7.79 1bdcA5 SER 34 HA 0.01 0.06 0.53 -0.75 4.49 4.34 1bdcA5 SER 34 HB2 0.05 0.20 0.14 -0.04 3.95 4.31 1bdcA5 SER 34 HB3 0.04 -0.06 -0.04 -0.04 3.93 3.83 1bdcA5 LEU 35 H 0.04 0.26 -0.06 -0.55 8.37 8.06 1bdcA5 LEU 35 HA 0.05 -0.10 0.31 -0.75 4.35 3.85 1bdcA5 LEU 35 HB2 0.02 -0.05 0.11 -0.04 1.64 1.68 1bdcA5 LEU 35 HB3 -0.07 0.20 0.19 -0.04 1.64 1.92 1bdcA5 LEU 35 HG -0.01 -0.08 0.01 -0.04 1.64 1.52 1bdcA5 LEU 35 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 1bdcA5 LEU 35 HD23 -0.58 0.02 -0.24 -0.04 0.89 0.05 1bdcA5 LYS 36 H -0.06 0.43 -0.35 -0.55 8.42 7.88 1bdcA5 LYS 36 HA -0.09 0.12 0.67 -0.75 4.32 4.27 1bdcA5 LYS 36 HB2 -0.07 0.01 -0.06 -0.04 1.87 1.71 1bdcA5 LYS 36 HB3 -0.17 -0.04 0.01 -0.04 1.79 1.54 1bdcA5 LYS 36 HG2 -0.04 0.03 0.12 -0.04 1.46 1.52 1bdcA5 LYS 36 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.40 1bdcA5 LYS 36 HD2 -0.17 -0.10 -0.03 -0.04 1.69 1.36 1bdcA5 LYS 36 HD3 -0.02 -0.01 -0.22 -0.04 1.68 1.39 1bdcA5 LYS 36 HE2 0.05 -0.02 -0.09 -0.04 2.99 2.90 1bdcA5 LYS 36 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.88 1bdcA5 ASP 37 H -0.03 0.40 0.02 -0.55 8.40 8.24 1bdcA5 ASP 37 HA -0.03 0.04 0.50 -0.75 4.63 4.39 1bdcA5 ASP 37 HB2 -0.01 -0.06 0.15 -0.04 2.71 2.75 1bdcA5 ASP 37 HB3 -0.01 0.23 0.21 -0.04 2.70 3.09 1bdcA5 ASP 38 H -0.01 0.28 -0.77 -0.55 8.40 7.35 1bdcA5 ASP 38 HA -0.02 0.12 0.64 -0.75 4.63 4.62 1bdcA5 ASP 38 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 1bdcA5 ASP 38 HB3 0.01 -0.16 0.14 -0.04 2.70 2.65 1bdcA5 PRO 39 HA 0.22 0.09 0.57 -0.51 4.44 4.81 1bdcA5 PRO 39 HB2 -0.62 0.01 0.23 -0.04 2.28 1.86 1bdcA5 PRO 39 HB3 -0.36 0.03 0.26 -0.04 2.02 1.90 1bdcA5 PRO 39 HG2 -0.20 -0.01 0.07 -0.04 2.03 1.85 1bdcA5 PRO 39 HG3 -0.15 0.11 0.14 -0.04 2.03 2.09 1bdcA5 PRO 39 HD2 -0.07 0.06 0.02 -0.04 3.68 3.65 1bdcA5 PRO 39 HD3 -0.05 0.37 -0.27 -0.04 3.65 3.65 1bdcA5 SER 40 H 0.04 0.38 -1.25 -0.55 8.46 7.08 1bdcA5 SER 40 HA 0.06 0.18 0.72 -0.75 4.49 4.69 1bdcA5 SER 40 HB2 0.01 0.04 -0.01 -0.04 3.95 3.95 1bdcA5 SER 40 HB3 0.03 -0.01 0.03 -0.04 3.93 3.93 1bdcA5 GLN 41 H 0.13 0.25 -0.05 -0.55 8.47 8.26 1bdcA5 GLN 41 HA 0.05 0.15 0.64 -0.75 4.36 4.45 1bdcA5 GLN 41 HB2 0.04 0.09 -0.11 -0.04 2.15 2.13 1bdcA5 GLN 41 HB3 0.02 -0.09 0.11 -0.04 2.02 2.02 1bdcA5 GLN 41 HG2 0.02 -0.08 0.11 -0.04 2.40 2.41 1bdcA5 GLN 41 HG3 0.03 0.22 -0.15 -0.04 2.39 2.45 1bdcA5 GLN 41 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 1bdcA5 GLN 41 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1bdcA5 SER 42 H 0.20 0.21 -0.01 -0.55 8.46 8.32 1bdcA5 SER 42 HA -0.03 0.11 0.37 -0.75 4.49 4.19 1bdcA5 SER 42 HB2 -0.30 0.00 0.01 -0.04 3.95 3.62 1bdcA5 SER 42 HB3 0.08 0.23 0.19 -0.04 3.93 4.40 1bdcA5 ALA 43 H -0.32 0.17 -0.14 -0.55 8.40 7.57 1bdcA5 ALA 43 HA -0.17 -0.01 0.23 -0.75 4.34 3.63 1bdcA5 ALA 43 HB3 -0.12 0.01 -0.02 -0.04 1.41 1.24 1bdcA5 ASN 44 H -0.05 0.12 -0.59 -0.55 8.53 7.47 1bdcA5 ASN 44 HA -0.05 0.05 0.53 -0.75 4.76 4.54 1bdcA5 ASN 44 HB2 -0.02 -0.01 0.07 -0.04 2.88 2.88 1bdcA5 ASN 44 HB3 -0.02 0.12 0.18 -0.04 2.79 3.04 1bdcA5 ASN 44 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.91 1bdcA5 ASN 44 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 1bdcA5 LEU 45 H -0.04 0.71 0.13 -0.55 8.37 8.63 1bdcA5 LEU 45 HA -0.08 -0.01 0.37 -0.75 4.35 3.88 1bdcA5 LEU 45 HB2 -0.02 0.06 0.16 -0.04 1.64 1.80 1bdcA5 LEU 45 HB3 0.01 -0.07 -0.12 -0.04 1.64 1.41 1bdcA5 LEU 45 HG 0.11 -0.06 0.07 -0.04 1.64 1.72 1bdcA5 LEU 45 HD13 0.02 0.03 0.00 -0.04 0.93 0.95 1bdcA5 LEU 45 HD23 0.06 -0.05 -0.12 -0.04 0.89 0.74 1bdcA5 LEU 46 H -0.09 0.61 -0.59 -0.55 8.37 7.76 1bdcA5 LEU 46 HA -0.11 -0.02 0.32 -0.75 4.35 3.79 1bdcA5 LEU 46 HB2 -0.10 -0.00 -0.01 -0.04 1.64 1.49 1bdcA5 LEU 46 HB3 -0.08 0.06 0.15 -0.04 1.64 1.73 1bdcA5 LEU 46 HG -0.07 0.16 -0.02 -0.04 1.64 1.67 1bdcA5 LEU 46 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.69 1bdcA5 LEU 46 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.78 1bdcA5 ALA 47 H -0.08 0.40 0.04 -0.55 8.40 8.21 1bdcA5 ALA 47 HA -0.07 -0.01 0.32 -0.75 4.34 3.83 1bdcA5 ALA 47 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1bdcA5 GLU 48 H -0.12 0.53 -0.39 -0.55 8.60 8.08 1bdcA5 GLU 48 HA -0.10 0.00 0.36 -0.75 4.29 3.81 1bdcA5 GLU 48 HB2 -0.09 -0.03 0.05 -0.04 2.09 1.99 1bdcA5 GLU 48 HB3 -0.20 0.12 0.19 -0.04 1.99 2.06 1bdcA5 GLU 48 HG2 -0.28 -0.00 -0.20 -0.04 2.34 1.82 1bdcA5 GLU 48 HG3 -0.09 -0.04 -0.05 -0.04 2.34 2.12 1bdcA5 ALA 49 H -0.46 0.80 0.11 -0.55 8.40 8.30 1bdcA5 ALA 49 HA -0.65 -0.03 0.43 -0.75 4.34 3.33 1bdcA5 ALA 49 HB3 -0.82 -0.00 0.15 -0.04 1.41 0.69 1bdcA5 LYS 50 H -0.17 0.56 -0.02 -0.55 8.42 8.23 1bdcA5 LYS 50 HA -0.04 -0.03 0.34 -0.75 4.32 3.84 1bdcA5 LYS 50 HB2 -0.06 0.13 0.01 -0.04 1.87 1.91 1bdcA5 LYS 50 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.72 1bdcA5 LYS 50 HG2 -0.09 0.14 0.07 -0.04 1.46 1.55 1bdcA5 LYS 50 HG3 -0.05 -0.06 -0.10 -0.04 1.46 1.21 1bdcA5 LYS 50 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.59 1bdcA5 LYS 50 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1bdcA5 LYS 50 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1bdcA5 LYS 50 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1bdcA5 LYS 51 H -0.10 0.37 -0.85 -0.55 8.42 7.29 1bdcA5 LYS 51 HA -0.03 0.01 0.60 -0.75 4.32 4.15 1bdcA5 LYS 51 HB2 -0.06 0.22 0.22 -0.04 1.87 2.22 1bdcA5 LYS 51 HB3 -0.05 0.03 0.15 -0.04 1.79 1.88 1bdcA5 LYS 51 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 1bdcA5 LYS 51 HG3 -0.02 -0.06 0.08 -0.04 1.46 1.42 1bdcA5 LYS 51 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1bdcA5 LYS 51 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 1bdcA5 LYS 51 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1bdcA5 LYS 51 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.93 1bdcA5 LEU 52 H -0.06 0.56 0.23 -0.55 8.37 8.55 1bdcA5 LEU 52 HA 0.02 0.01 0.42 -0.75 4.35 4.04 1bdcA5 LEU 52 HB2 0.08 -0.05 0.11 -0.04 1.64 1.74 1bdcA5 LEU 52 HB3 0.02 0.06 0.21 -0.04 1.64 1.89 1bdcA5 LEU 52 HG 0.09 -0.02 -0.15 -0.04 1.64 1.53 1bdcA5 LEU 52 HD13 0.26 -0.03 -0.03 -0.04 0.93 1.09 1bdcA5 LEU 52 HD23 0.16 -0.02 -0.12 -0.04 0.89 0.87 1bdcA5 ASN 53 H -0.00 0.35 -0.83 -0.55 8.53 7.49 1bdcA5 ASN 53 HA 0.03 0.02 0.47 -0.75 4.76 4.53 1bdcA5 ASN 53 HB2 0.02 -0.04 0.03 -0.04 2.88 2.85 1bdcA5 ASN 53 HB3 0.00 0.26 0.12 -0.04 2.79 3.13 1bdcA5 ASN 53 HD21 0.01 0.06 -0.04 -0.04 7.03 7.02 1bdcA5 ASN 53 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 1bdcA5 ASP 54 H -0.00 0.39 -0.03 -0.55 8.40 8.21 1bdcA5 ASP 54 HA 0.00 0.11 0.55 -0.75 4.63 4.54 1bdcA5 ASP 54 HB2 -0.00 0.10 0.18 -0.04 2.71 2.94 1bdcA5 ASP 54 HB3 -0.00 -0.03 0.08 -0.04 2.70 2.70 1bdcA5 ALA 55 H 0.01 0.26 -0.35 -0.55 8.40 7.77 1bdcA5 ALA 55 HA 0.01 0.07 0.50 -0.75 4.34 4.16 1bdcA5 ALA 55 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 1bdcA5 GLN 56 H 0.02 0.10 -0.53 -0.55 8.47 7.51 1bdcA5 GLN 56 HA 0.01 0.11 0.86 -0.75 4.36 4.60 1bdcA5 GLN 56 HB2 0.03 0.11 0.16 -0.04 2.15 2.41 1bdcA5 GLN 56 HB3 0.02 0.08 -0.00 -0.04 2.02 2.08 1bdcA5 GLN 56 HG2 0.02 -0.01 -0.12 -0.04 2.40 2.25 1bdcA5 GLN 56 HG3 0.03 -0.11 0.03 -0.04 2.39 2.31 1bdcA5 GLN 56 HE21 0.01 -0.04 0.04 -0.04 6.97 6.94 1bdcA5 GLN 56 HE22 0.02 -0.08 0.04 -0.04 7.69 7.62 1bdcA5 ALA 57 H 0.02 0.45 0.19 -0.55 8.40 8.51 1bdcA5 ALA 57 HA 0.01 -0.06 0.42 -0.75 4.34 3.96 1bdcA5 ALA 57 HB3 0.01 -0.04 0.17 -0.04 1.41 1.51 1bdcA5 PRO 58 HA 0.01 0.10 0.35 -0.51 4.44 4.39 1bdcA5 PRO 58 HB2 0.00 0.05 -0.00 -0.04 2.28 2.29 1bdcA5 PRO 58 HB3 0.00 0.00 0.16 -0.04 2.02 2.14 1bdcA5 PRO 58 HG2 0.01 -0.02 0.03 -0.04 2.03 2.00 1bdcA5 PRO 58 HG3 0.01 0.02 0.10 -0.04 2.03 2.11 1bdcA5 PRO 58 HD2 0.01 -0.01 0.19 -0.04 3.68 3.83 1bdcA5 PRO 58 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 1bdcA5 LYS 59 H 0.00 0.13 0.16 -0.55 8.42 8.15 1bdcA5 LYS 59 HA 0.00 0.16 0.88 -0.75 4.32 4.60 1bdcA5 LYS 59 HB2 0.00 0.06 0.01 -0.04 1.87 1.91 1bdcA5 LYS 59 HB3 0.00 0.00 0.10 -0.04 1.79 1.86 1bdcA5 LYS 59 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.38 1bdcA5 LYS 59 HG3 0.00 -0.08 -0.14 -0.04 1.46 1.20 1bdcA5 LYS 59 HD2 0.00 -0.06 0.09 -0.04 1.69 1.68 1bdcA5 LYS 59 HD3 0.00 0.10 0.01 -0.04 1.68 1.76 1bdcA5 LYS 59 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1bdcA5 LYS 59 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.90 1bdcA5 ALA 60 H 0.00 0.14 0.04 -0.55 8.40 8.03 1bdcA5 ALA 60 HA 0.00 0.11 0.18 -0.75 4.34 3.87 1bdcA5 ALA 60 HB3 0.00 0.02 0.07 -0.04 1.41 1.46