============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 10 1.000 -2.468 5.215 1.121 -99.200 -91.000 TYR 13 0.840 -4.433 -1.037 8.166 -99.200 -91.000 PHE 36 1.000 -5.310 -6.067 -0.823 -99.200 -91.000 PHE 50 1.000 9.447 1.215 0.836 -99.200 -91.000 PHE 63 1.000 -5.372 6.910 -2.900 -99.200 -91.000 PHE 66 1.000 -2.552 1.050 -1.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bcaA1 LYS 1 HA 0.09 -0.10 0.16 -0.75 4.32 3.71 2bcaA1 LYS 1 HB2 0.12 0.06 -0.02 -0.04 1.87 1.99 2bcaA1 LYS 1 HB3 0.13 -0.07 -0.04 -0.04 1.79 1.77 2bcaA1 LYS 1 HG2 0.35 0.03 -0.04 -0.04 1.46 1.76 2bcaA1 LYS 1 HG3 0.17 -0.09 -0.02 -0.04 1.46 1.49 2bcaA1 LYS 1 HD2 0.09 -0.02 0.02 -0.04 1.69 1.74 2bcaA1 LYS 1 HD3 0.19 0.05 0.01 -0.04 1.68 1.88 2bcaA1 LYS 1 HE2 0.03 0.01 -0.03 -0.04 2.99 2.97 2bcaA1 LYS 1 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.90 2bcaA1 SER 2 H 0.10 0.21 0.18 -0.55 8.46 8.40 2bcaA1 SER 2 HA 0.05 0.21 0.44 -0.75 4.49 4.44 2bcaA1 SER 2 HB2 0.04 -0.00 0.13 -0.04 3.95 4.09 2bcaA1 SER 2 HB3 0.04 0.29 -0.03 -0.04 3.93 4.18 2bcaA1 PRO 3 HA 0.13 0.11 0.39 -0.51 4.44 4.56 2bcaA1 PRO 3 HB2 0.07 0.01 0.08 -0.04 2.28 2.40 2bcaA1 PRO 3 HB3 0.10 0.07 0.09 -0.04 2.02 2.25 2bcaA1 PRO 3 HG2 0.04 0.09 0.09 -0.04 2.03 2.21 2bcaA1 PRO 3 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 2bcaA1 PRO 3 HD2 0.05 0.10 0.22 -0.04 3.68 4.00 2bcaA1 PRO 3 HD3 0.04 0.23 0.20 -0.04 3.65 4.08 2bcaA1 GLU 4 H 0.06 0.16 -0.18 -0.55 8.60 8.10 2bcaA1 GLU 4 HA 0.04 0.09 0.38 -0.75 4.29 4.04 2bcaA1 GLU 4 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 2bcaA1 GLU 4 HB3 0.04 -0.02 0.06 -0.04 1.99 2.02 2bcaA1 GLU 4 HG2 0.02 0.01 -0.20 -0.04 2.34 2.14 2bcaA1 GLU 4 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 2bcaA1 GLU 5 H 0.07 0.09 -0.18 -0.55 8.60 8.03 2bcaA1 GLU 5 HA 0.06 0.06 0.39 -0.75 4.29 4.05 2bcaA1 GLU 5 HB2 0.09 -0.10 0.15 -0.04 2.09 2.18 2bcaA1 GLU 5 HB3 0.08 0.08 0.01 -0.04 1.99 2.11 2bcaA1 GLU 5 HG2 0.04 0.03 0.01 -0.04 2.34 2.39 2bcaA1 GLU 5 HG3 0.05 -0.09 0.00 -0.04 2.34 2.26 2bcaA1 LEU 6 H 0.15 0.63 -0.10 -0.55 8.37 8.50 2bcaA1 LEU 6 HA 0.27 0.03 0.38 -0.75 4.35 4.28 2bcaA1 LEU 6 HB2 0.25 0.07 0.14 -0.04 1.64 2.07 2bcaA1 LEU 6 HB3 0.46 -0.02 -0.02 -0.04 1.64 2.02 2bcaA1 LEU 6 HG 0.19 -0.09 0.03 -0.04 1.64 1.73 2bcaA1 LEU 6 HD13 0.10 -0.01 -0.20 -0.04 0.93 0.77 2bcaA1 LEU 6 HD23 0.34 0.01 -0.04 -0.04 0.89 1.16 2bcaA1 LYS 7 H 0.17 0.67 -0.09 -0.55 8.42 8.61 2bcaA1 LYS 7 HA -0.08 -0.02 0.43 -0.75 4.32 3.90 2bcaA1 LYS 7 HB2 -0.09 0.05 0.14 -0.04 1.87 1.92 2bcaA1 LYS 7 HB3 -0.09 0.07 0.15 -0.04 1.79 1.88 2bcaA1 LYS 7 HG2 -0.38 -0.00 -0.09 -0.04 1.46 0.94 2bcaA1 LYS 7 HG3 -1.56 -0.05 0.06 -0.04 1.46 -0.13 2bcaA1 LYS 7 HD2 -0.39 -0.01 -0.01 -0.04 1.69 1.23 2bcaA1 LYS 7 HD3 -0.21 0.01 -0.02 -0.04 1.68 1.41 2bcaA1 LYS 7 HE2 -0.30 0.01 -0.03 -0.04 2.99 2.63 2bcaA1 LYS 7 HE3 -0.71 -0.04 -0.01 -0.04 2.99 2.20 2bcaA1 GLY 8 H 0.04 0.65 -0.11 -0.55 8.43 8.47 2bcaA1 GLY 8 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 2bcaA1 GLY 8 HA3 0.04 0.05 0.33 -0.51 4.01 3.92 2bcaA1 ILE 9 H 0.09 0.75 0.03 -0.55 8.25 8.57 2bcaA1 ILE 9 HA 0.12 0.00 0.41 -0.75 4.18 3.96 2bcaA1 ILE 9 HB 0.09 0.06 0.13 -0.04 1.89 2.13 2bcaA1 ILE 9 HG12 0.07 0.11 0.08 -0.04 1.49 1.70 2bcaA1 ILE 9 HG13 0.03 -0.00 -0.02 -0.04 1.21 1.18 2bcaA1 ILE 9 HG23 -0.13 -0.01 -0.08 -0.04 0.93 0.66 2bcaA1 ILE 9 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.88 2bcaA1 PHE 10 H 0.17 0.69 -0.11 -0.55 8.34 8.53 2bcaA1 PHE 10 HA -0.19 -0.06 0.37 -0.75 4.62 3.98 2bcaA1 PHE 10 HB2 -0.36 0.01 0.10 -0.04 3.15 2.86 2bcaA1 PHE 10 HB3 -0.10 0.10 0.23 -0.04 3.06 3.26 2bcaA1 PHE 10 HD2 -1.08 0.05 -0.09 -0.04 7.28 6.11 2bcaA1 PHE 10 HE2 -0.08 0.04 -0.15 -0.04 7.38 7.14 2bcaA1 PHE 10 HZ 0.04 0.00 -0.25 -0.04 7.32 7.08 2bcaA1 GLU 11 H 0.16 0.73 -0.07 -0.55 8.60 8.88 2bcaA1 GLU 11 HA 0.04 0.16 0.45 -0.75 4.29 4.19 2bcaA1 GLU 11 HB2 0.03 0.01 0.14 -0.04 2.09 2.24 2bcaA1 GLU 11 HB3 0.02 0.08 0.18 -0.04 1.99 2.22 2bcaA1 GLU 11 HG2 -0.00 -0.01 -0.11 -0.04 2.34 2.17 2bcaA1 GLU 11 HG3 0.03 -0.03 0.03 -0.04 2.34 2.32 2bcaA1 LYS 12 H 0.04 0.71 -0.02 -0.55 8.42 8.59 2bcaA1 LYS 12 HA -0.02 -0.03 0.36 -0.75 4.32 3.87 2bcaA1 LYS 12 HB2 0.04 0.03 0.11 -0.04 1.87 2.01 2bcaA1 LYS 12 HB3 0.15 0.07 0.16 -0.04 1.79 2.13 2bcaA1 LYS 12 HG2 -0.07 0.00 -0.15 -0.04 1.46 1.20 2bcaA1 LYS 12 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 2bcaA1 LYS 12 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 2bcaA1 LYS 12 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 2bcaA1 LYS 12 HE2 0.22 0.02 -0.01 -0.04 2.99 3.18 2bcaA1 LYS 12 HE3 0.06 -0.00 -0.06 -0.04 2.99 2.94 2bcaA1 TYR 13 H 0.18 0.68 -0.17 -0.55 8.29 8.44 2bcaA1 TYR 13 HA -0.08 0.02 0.49 -0.75 4.56 4.23 2bcaA1 TYR 13 HB2 -0.18 0.16 0.16 -0.04 3.06 3.17 2bcaA1 TYR 13 HB3 -0.14 -0.09 -0.01 -0.04 2.98 2.69 2bcaA1 TYR 13 HD2 -0.05 0.06 0.01 -0.04 7.15 7.13 2bcaA1 TYR 13 HE2 -0.03 -0.01 -0.19 -0.04 6.85 6.58 2bcaA1 ALA 14 H -0.20 0.73 0.07 -0.55 8.40 8.45 2bcaA1 ALA 14 HA -0.16 -0.19 0.26 -0.75 4.34 3.50 2bcaA1 ALA 14 HB3 -0.38 0.03 -0.05 -0.04 1.41 0.97 2bcaA1 ALA 15 H -0.07 0.71 -0.27 -0.55 8.40 8.22 2bcaA1 ALA 15 HA -0.03 -0.09 0.26 -0.75 4.34 3.73 2bcaA1 ALA 15 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 2bcaA1 LYS 16 H -0.08 0.60 -0.32 -0.55 8.42 8.06 2bcaA1 LYS 16 HA -0.06 0.03 0.53 -0.75 4.32 4.07 2bcaA1 LYS 16 HB2 -0.11 0.12 0.13 -0.04 1.87 1.96 2bcaA1 LYS 16 HB3 -0.07 -0.11 0.09 -0.04 1.79 1.65 2bcaA1 LYS 16 HG2 -0.11 -0.08 0.05 -0.04 1.46 1.27 2bcaA1 LYS 16 HG3 -0.08 -0.02 0.04 -0.04 1.46 1.36 2bcaA1 LYS 16 HD2 -0.13 -0.08 0.02 -0.04 1.69 1.45 2bcaA1 LYS 16 HD3 -0.13 0.14 0.08 -0.04 1.68 1.74 2bcaA1 LYS 16 HE2 -0.31 0.05 0.14 -0.04 2.99 2.82 2bcaA1 LYS 16 HE3 -0.28 -0.11 0.02 -0.04 2.99 2.58 2bcaA1 GLU 17 H -0.05 0.70 -0.17 -0.55 8.60 8.54 2bcaA1 GLU 17 HA -0.02 0.14 0.66 -0.75 4.29 4.31 2bcaA1 GLU 17 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 2bcaA1 GLU 17 HB3 -0.01 -0.21 0.20 -0.04 1.99 1.93 2bcaA1 GLU 17 HG2 -0.03 0.14 -0.01 -0.04 2.34 2.40 2bcaA1 GLU 17 HG3 -0.04 0.03 -0.45 -0.04 2.34 1.84 2bcaA1 GLY 18 H -0.00 0.01 0.12 -0.55 8.43 8.00 2bcaA1 GLY 18 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 2bcaA1 GLY 18 HA3 0.02 -0.04 0.31 -0.51 4.01 3.79 2bcaA1 ASP 19 H 0.01 0.38 0.19 -0.55 8.40 8.43 2bcaA1 ASP 19 HA 0.01 0.21 0.57 -0.75 4.63 4.67 2bcaA1 ASP 19 HB2 0.03 0.15 -0.10 -0.04 2.71 2.75 2bcaA1 ASP 19 HB3 0.05 -0.14 -0.04 -0.04 2.70 2.52 2bcaA1 PRO 20 HA -0.02 0.12 0.22 -0.51 4.44 4.25 2bcaA1 PRO 20 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.25 2bcaA1 PRO 20 HB3 -0.00 0.10 0.12 -0.04 2.02 2.20 2bcaA1 PRO 20 HG2 0.02 -0.05 0.06 -0.04 2.03 2.03 2bcaA1 PRO 20 HG3 0.00 0.08 0.07 -0.04 2.03 2.15 2bcaA1 PRO 20 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 2bcaA1 PRO 20 HD3 -0.00 0.26 0.15 -0.04 3.65 4.02 2bcaA1 ASN 21 H 0.08 0.08 -0.47 -0.55 8.53 7.68 2bcaA1 ASN 21 HA 0.29 0.10 0.55 -0.75 4.76 4.95 2bcaA1 ASN 21 HB2 0.09 0.05 0.04 -0.04 2.88 3.01 2bcaA1 ASN 21 HB3 0.10 0.03 -0.02 -0.04 2.79 2.86 2bcaA1 ASN 21 HD21 0.09 0.08 -0.11 -0.04 7.03 7.05 2bcaA1 ASN 21 HD22 0.09 -0.07 0.02 -0.04 7.74 7.74 2bcaA1 GLN 22 H 0.11 0.71 -0.27 -0.55 8.47 8.47 2bcaA1 GLN 22 HA 0.28 0.11 0.64 -0.75 4.36 4.63 2bcaA1 GLN 22 HB2 0.08 0.03 -0.02 -0.04 2.15 2.20 2bcaA1 GLN 22 HB3 0.10 -0.05 -0.28 -0.04 2.02 1.74 2bcaA1 GLN 22 HG2 0.11 -0.03 -0.26 -0.04 2.40 2.19 2bcaA1 GLN 22 HG3 0.15 0.04 -0.49 -0.04 2.39 2.06 2bcaA1 GLN 22 HE21 0.07 -0.01 -0.16 -0.04 6.97 6.82 2bcaA1 GLN 22 HE22 0.05 0.06 -0.11 -0.04 7.69 7.65 2bcaA1 LEU 23 H 0.12 0.69 0.13 -0.55 8.37 8.77 2bcaA1 LEU 23 HA -0.12 0.11 0.64 -0.75 4.35 4.22 2bcaA1 LEU 23 HB2 0.05 0.02 0.21 -0.04 1.64 1.87 2bcaA1 LEU 23 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.51 2bcaA1 LEU 23 HG -1.33 0.04 -0.07 -0.04 1.64 0.24 2bcaA1 LEU 23 HD13 -0.29 -0.00 -0.02 -0.04 0.93 0.58 2bcaA1 LEU 23 HD23 -0.29 0.03 -0.13 -0.04 0.89 0.46 2bcaA1 SER 24 H 0.01 0.19 0.15 -0.55 8.46 8.26 2bcaA1 SER 24 HA 0.10 0.22 0.54 -0.75 4.49 4.59 2bcaA1 SER 24 HB2 -0.01 0.03 0.19 -0.04 3.95 4.12 2bcaA1 SER 24 HB3 0.01 0.10 0.15 -0.04 3.93 4.16 2bcaA1 LYS 25 H -0.10 0.31 0.22 -0.55 8.42 8.30 2bcaA1 LYS 25 HA 0.05 0.11 0.41 -0.75 4.32 4.13 2bcaA1 LYS 25 HB2 -0.97 0.10 0.15 -0.04 1.87 1.10 2bcaA1 LYS 25 HB3 -0.29 -0.02 0.13 -0.04 1.79 1.57 2bcaA1 LYS 25 HG2 -0.13 -0.01 -0.16 -0.04 1.46 1.12 2bcaA1 LYS 25 HG3 -0.22 0.03 0.01 -0.04 1.46 1.24 2bcaA1 LYS 25 HD2 -0.26 0.02 -0.02 -0.04 1.69 1.39 2bcaA1 LYS 25 HD3 -0.15 -0.04 -0.08 -0.04 1.68 1.37 2bcaA1 LYS 25 HE2 -0.41 0.01 -0.03 -0.04 2.99 2.52 2bcaA1 LYS 25 HE3 -1.17 0.04 0.00 -0.04 2.99 1.82 2bcaA1 GLU 26 H -0.05 0.08 -0.17 -0.55 8.60 7.91 2bcaA1 GLU 26 HA -0.01 0.12 0.39 -0.75 4.29 4.04 2bcaA1 GLU 26 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 2bcaA1 GLU 26 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.95 2bcaA1 GLU 26 HG2 -0.00 0.03 -0.25 -0.04 2.34 2.08 2bcaA1 GLU 26 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 2bcaA1 GLU 27 H 0.01 0.01 -0.17 -0.55 8.60 7.90 2bcaA1 GLU 27 HA 0.05 0.11 0.29 -0.75 4.29 3.99 2bcaA1 GLU 27 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 2bcaA1 GLU 27 HB3 -0.01 -0.12 0.07 -0.04 1.99 1.89 2bcaA1 GLU 27 HG2 -0.05 0.15 -0.30 -0.04 2.34 2.09 2bcaA1 GLU 27 HG3 0.05 -0.05 -0.27 -0.04 2.34 2.02 2bcaA1 LEU 28 H 0.06 0.62 -0.39 -0.55 8.37 8.11 2bcaA1 LEU 28 HA 0.08 0.01 0.38 -0.75 4.35 4.06 2bcaA1 LEU 28 HB2 0.17 0.02 -0.04 -0.04 1.64 1.76 2bcaA1 LEU 28 HB3 0.16 0.11 0.11 -0.04 1.64 1.97 2bcaA1 LEU 28 HG 0.18 0.01 -0.25 -0.04 1.64 1.53 2bcaA1 LEU 28 HD13 0.30 -0.01 -0.02 -0.04 0.93 1.16 2bcaA1 LEU 28 HD23 0.28 -0.00 -0.05 -0.04 0.89 1.07 2bcaA1 LYS 29 H 0.07 0.59 -0.12 -0.55 8.42 8.40 2bcaA1 LYS 29 HA 0.07 -0.02 0.35 -0.75 4.32 3.97 2bcaA1 LYS 29 HB2 0.04 0.00 0.15 -0.04 1.87 2.02 2bcaA1 LYS 29 HB3 0.03 0.10 0.19 -0.04 1.79 2.08 2bcaA1 LYS 29 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 2bcaA1 LYS 29 HG3 0.03 0.03 -0.13 -0.04 1.46 1.35 2bcaA1 LYS 29 HD2 0.05 -0.03 0.07 -0.04 1.69 1.74 2bcaA1 LYS 29 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 2bcaA1 LYS 29 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2bcaA1 LYS 29 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 2bcaA1 LEU 30 H 0.07 0.54 -0.25 -0.55 8.37 8.19 2bcaA1 LEU 30 HA 0.08 0.02 0.43 -0.75 4.35 4.13 2bcaA1 LEU 30 HB2 0.21 0.10 0.14 -0.04 1.64 2.04 2bcaA1 LEU 30 HB3 0.22 -0.01 0.00 -0.04 1.64 1.81 2bcaA1 LEU 30 HG 0.05 0.11 -0.03 -0.04 1.64 1.73 2bcaA1 LEU 30 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.81 2bcaA1 LEU 30 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.84 2bcaA1 LEU 31 H 0.08 0.65 -0.04 -0.55 8.37 8.51 2bcaA1 LEU 31 HA -0.88 0.01 0.38 -0.75 4.35 3.11 2bcaA1 LEU 31 HB2 -0.31 0.02 0.11 -0.04 1.64 1.42 2bcaA1 LEU 31 HB3 -0.05 0.05 0.18 -0.04 1.64 1.77 2bcaA1 LEU 31 HG -0.64 -0.02 -0.04 -0.04 1.64 0.90 2bcaA1 LEU 31 HD13 -0.16 -0.00 -0.09 -0.04 0.93 0.64 2bcaA1 LEU 31 HD23 0.14 -0.02 -0.26 -0.04 0.89 0.70 2bcaA1 LEU 32 H 0.03 0.76 -0.03 -0.55 8.37 8.59 2bcaA1 LEU 32 HA 0.12 -0.07 0.29 -0.75 4.35 3.94 2bcaA1 LEU 32 HB2 0.08 0.07 0.08 -0.04 1.64 1.84 2bcaA1 LEU 32 HB3 0.12 -0.00 -0.07 -0.04 1.64 1.64 2bcaA1 LEU 32 HG 0.18 0.08 -0.01 -0.04 1.64 1.85 2bcaA1 LEU 32 HD13 0.13 -0.02 -0.12 -0.04 0.93 0.88 2bcaA1 LEU 32 HD23 0.26 -0.02 -0.06 -0.04 0.89 1.04 2bcaA1 GLN 33 H 0.02 0.63 -0.22 -0.55 8.47 8.35 2bcaA1 GLN 33 HA 0.01 -0.04 0.31 -0.75 4.36 3.90 2bcaA1 GLN 33 HB2 0.03 0.13 0.15 -0.04 2.15 2.42 2bcaA1 GLN 33 HB3 0.02 -0.06 -0.02 -0.04 2.02 1.92 2bcaA1 GLN 33 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 2bcaA1 GLN 33 HG3 0.03 0.03 0.06 -0.04 2.39 2.47 2bcaA1 GLN 33 HE21 0.04 0.37 -0.40 -0.04 6.97 6.94 2bcaA1 GLN 33 HE22 0.03 -0.10 -0.15 -0.04 7.69 7.43 2bcaA1 THR 34 H -0.06 0.51 -0.22 -0.55 8.28 7.95 2bcaA1 THR 34 HA -0.04 -0.01 0.44 -0.75 4.39 4.03 2bcaA1 THR 34 HB -0.22 0.01 0.15 -0.04 4.32 4.22 2bcaA1 THR 34 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 2bcaA1 GLU 35 H -0.33 0.66 0.02 -0.55 8.60 8.40 2bcaA1 GLU 35 HA -0.41 0.07 0.55 -0.75 4.29 3.75 2bcaA1 GLU 35 HB2 -1.37 -0.02 -0.00 -0.04 2.09 0.65 2bcaA1 GLU 35 HB3 -1.43 -0.04 -0.02 -0.04 1.99 0.46 2bcaA1 GLU 35 HG2 -0.45 0.13 0.03 -0.04 2.34 2.02 2bcaA1 GLU 35 HG3 -0.34 -0.08 -0.05 -0.04 2.34 1.82 2bcaA1 PHE 36 H -0.30 0.54 0.00 -0.55 8.34 8.03 2bcaA1 PHE 36 HA 0.00 0.12 0.80 -0.75 4.62 4.79 2bcaA1 PHE 36 HB2 0.00 -0.04 0.12 -0.04 3.15 3.20 2bcaA1 PHE 36 HB3 -0.00 -0.09 0.09 -0.04 3.06 3.01 2bcaA1 PHE 36 HD2 0.01 0.03 -0.09 -0.04 7.28 7.19 2bcaA1 PHE 36 HE2 0.06 0.00 -0.10 -0.04 7.38 7.31 2bcaA1 PHE 36 HZ 0.06 -0.04 -0.09 -0.04 7.32 7.21 2bcaA1 PRO 37 HA 0.04 0.05 0.30 -0.51 4.44 4.32 2bcaA1 PRO 37 HB2 0.02 -0.05 -0.01 -0.04 2.28 2.20 2bcaA1 PRO 37 HB3 0.01 0.18 0.15 -0.04 2.02 2.33 2bcaA1 PRO 37 HG2 0.03 -0.11 0.05 -0.04 2.03 1.95 2bcaA1 PRO 37 HG3 -0.00 0.10 0.04 -0.04 2.03 2.12 2bcaA1 PRO 37 HD2 0.01 0.16 -0.14 -0.04 3.68 3.67 2bcaA1 PRO 37 HD3 -0.05 0.37 -0.37 -0.04 3.65 3.56 2bcaA1 SER 38 H 0.07 0.11 -0.27 -0.55 8.46 7.83 2bcaA1 SER 38 HA 0.03 0.12 0.54 -0.75 4.49 4.42 2bcaA1 SER 38 HB2 0.03 0.06 0.00 -0.04 3.95 4.00 2bcaA1 SER 38 HB3 0.03 0.05 0.06 -0.04 3.93 4.03 2bcaA1 LEU 39 H 0.08 0.08 -0.03 -0.55 8.37 7.96 2bcaA1 LEU 39 HA 0.01 0.04 0.30 -0.75 4.35 3.94 2bcaA1 LEU 39 HB2 0.04 0.04 -0.00 -0.04 1.64 1.67 2bcaA1 LEU 39 HB3 -0.05 0.05 0.00 -0.04 1.64 1.60 2bcaA1 LEU 39 HG 0.09 -0.08 0.09 -0.04 1.64 1.69 2bcaA1 LEU 39 HD13 -0.12 0.03 0.02 -0.04 0.93 0.82 2bcaA1 LEU 39 HD23 -0.00 0.00 0.01 -0.04 0.89 0.87 2bcaA1 LEU 40 H 0.10 0.53 -0.42 -0.55 8.37 8.04 2bcaA1 LEU 40 HA 0.06 -0.02 0.27 -0.75 4.35 3.91 2bcaA1 LEU 40 HB2 0.08 -0.12 -0.03 -0.04 1.64 1.53 2bcaA1 LEU 40 HB3 0.12 0.10 -0.04 -0.04 1.64 1.78 2bcaA1 LEU 40 HG 0.06 0.17 -0.15 -0.04 1.64 1.68 2bcaA1 LEU 40 HD13 0.05 -0.03 -0.27 -0.04 0.93 0.63 2bcaA1 LEU 40 HD23 0.05 0.02 -0.31 -0.04 0.89 0.61 2bcaA1 LYS 41 H 0.04 0.51 -0.38 -0.55 8.42 8.04 2bcaA1 LYS 41 HA 0.03 0.06 0.58 -0.75 4.32 4.23 2bcaA1 LYS 41 HB2 0.02 0.04 0.15 -0.04 1.87 2.03 2bcaA1 LYS 41 HB3 0.02 -0.08 0.01 -0.04 1.79 1.69 2bcaA1 LYS 41 HG2 0.03 -0.10 -0.00 -0.04 1.46 1.35 2bcaA1 LYS 41 HG3 0.03 0.25 0.14 -0.04 1.46 1.84 2bcaA1 LYS 41 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 2bcaA1 LYS 41 HD3 0.02 -0.08 0.01 -0.04 1.68 1.59 2bcaA1 LYS 41 HE2 0.02 0.19 0.07 -0.04 2.99 3.24 2bcaA1 LYS 41 HE3 0.02 -0.08 0.01 -0.04 2.99 2.90 2bcaA1 GLY 42 H 0.02 0.27 -0.02 -0.55 8.43 8.14 2bcaA1 GLY 42 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 2bcaA1 GLY 42 HA3 -0.00 0.09 0.31 -0.51 4.01 3.89 2bcaA1 GLY 43 H 0.01 0.47 0.50 -0.55 8.43 8.86 2bcaA1 GLY 43 HA2 0.01 0.00 0.27 -0.51 4.01 3.78 2bcaA1 GLY 43 HA3 0.00 0.01 0.40 -0.51 4.01 3.92 2bcaA1 SER 44 H 0.01 0.73 0.35 -0.55 8.46 9.00 2bcaA1 SER 44 HA 0.01 0.04 0.62 -0.75 4.49 4.40 2bcaA1 SER 44 HB2 0.01 0.11 -0.01 -0.04 3.95 4.01 2bcaA1 SER 44 HB3 0.02 -0.16 0.11 -0.04 3.93 3.86 2bcaA1 THR 45 H 0.02 0.06 0.18 -0.55 8.28 8.00 2bcaA1 THR 45 HA 0.03 0.23 0.68 -0.75 4.39 4.57 2bcaA1 THR 45 HB 0.03 -0.04 0.18 -0.04 4.32 4.45 2bcaA1 THR 45 HG23 0.02 0.06 0.04 -0.04 1.22 1.29 2bcaA1 LEU 46 H 0.04 0.20 0.18 -0.55 8.37 8.24 2bcaA1 LEU 46 HA 0.08 0.19 0.43 -0.75 4.35 4.29 2bcaA1 LEU 46 HB2 0.04 0.11 0.13 -0.04 1.64 1.89 2bcaA1 LEU 46 HB3 0.03 -0.06 0.15 -0.04 1.64 1.72 2bcaA1 LEU 46 HG 0.04 -0.04 -0.25 -0.04 1.64 1.36 2bcaA1 LEU 46 HD13 0.10 0.02 0.04 -0.04 0.93 1.05 2bcaA1 LEU 46 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 2bcaA1 ASP 47 H 0.05 0.07 -0.13 -0.55 8.40 7.84 2bcaA1 ASP 47 HA 0.14 0.09 0.39 -0.75 4.63 4.48 2bcaA1 ASP 47 HB2 0.05 -0.05 0.08 -0.04 2.71 2.75 2bcaA1 ASP 47 HB3 0.07 0.08 0.01 -0.04 2.70 2.82 2bcaA1 GLU 48 H 0.06 0.00 -0.20 -0.55 8.60 7.92 2bcaA1 GLU 48 HA 0.05 0.07 0.34 -0.75 4.29 4.00 2bcaA1 GLU 48 HB2 0.03 -0.02 0.18 -0.04 2.09 2.25 2bcaA1 GLU 48 HB3 0.02 0.10 0.01 -0.04 1.99 2.09 2bcaA1 GLU 48 HG2 0.03 0.07 0.05 -0.04 2.34 2.45 2bcaA1 GLU 48 HG3 0.03 -0.09 0.08 -0.04 2.34 2.32 2bcaA1 LEU 49 H 0.06 0.64 -0.19 -0.55 8.37 8.34 2bcaA1 LEU 49 HA 0.02 0.04 0.33 -0.75 4.35 3.98 2bcaA1 LEU 49 HB2 0.04 0.11 0.02 -0.04 1.64 1.77 2bcaA1 LEU 49 HB3 0.08 0.01 0.12 -0.04 1.64 1.82 2bcaA1 LEU 49 HG 0.06 -0.08 -0.23 -0.04 1.64 1.35 2bcaA1 LEU 49 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2bcaA1 LEU 49 HD23 0.06 0.04 -0.03 -0.04 0.89 0.91 2bcaA1 PHE 50 H 0.20 0.70 -0.10 -0.55 8.34 8.58 2bcaA1 PHE 50 HA 0.05 -0.06 0.35 -0.75 4.62 4.20 2bcaA1 PHE 50 HB2 0.04 -0.02 0.11 -0.04 3.15 3.24 2bcaA1 PHE 50 HB3 0.03 0.12 0.21 -0.04 3.06 3.38 2bcaA1 PHE 50 HD2 0.04 0.04 -0.08 -0.04 7.28 7.24 2bcaA1 PHE 50 HE2 0.04 -0.01 -0.17 -0.04 7.38 7.20 2bcaA1 PHE 50 HZ 0.03 -0.15 -0.32 -0.04 7.32 6.84 2bcaA1 GLU 51 H 0.13 0.69 -0.14 -0.55 8.60 8.73 2bcaA1 GLU 51 HA -0.19 -0.00 0.30 -0.75 4.29 3.65 2bcaA1 GLU 51 HB2 0.04 0.10 0.13 -0.04 2.09 2.31 2bcaA1 GLU 51 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.90 2bcaA1 GLU 51 HG2 0.13 -0.02 -0.01 -0.04 2.34 2.40 2bcaA1 GLU 51 HG3 0.27 0.03 0.03 -0.04 2.34 2.63 2bcaA1 GLU 52 H -0.03 0.64 -0.15 -0.55 8.60 8.51 2bcaA1 GLU 52 HA -0.05 -0.02 0.32 -0.75 4.29 3.79 2bcaA1 GLU 52 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 2bcaA1 GLU 52 HB3 -0.03 0.10 0.13 -0.04 1.99 2.14 2bcaA1 GLU 52 HG2 -0.05 -0.02 -0.18 -0.04 2.34 2.06 2bcaA1 GLU 52 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.24 2bcaA1 LEU 53 H -0.11 0.62 -0.22 -0.55 8.37 8.11 2bcaA1 LEU 53 HA -0.08 0.04 0.52 -0.75 4.35 4.08 2bcaA1 LEU 53 HB2 -0.11 0.06 0.13 -0.04 1.64 1.68 2bcaA1 LEU 53 HB3 -0.01 -0.14 -0.07 -0.04 1.64 1.38 2bcaA1 LEU 53 HG -0.03 0.22 -0.03 -0.04 1.64 1.76 2bcaA1 LEU 53 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.83 2bcaA1 LEU 53 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 2bcaA1 ASP 54 H -0.39 0.80 0.03 -0.55 8.40 8.28 2bcaA1 ASP 54 HA -0.13 -0.07 0.57 -0.75 4.63 4.25 2bcaA1 ASP 54 HB2 -0.46 -0.04 -0.15 -0.04 2.71 2.01 2bcaA1 ASP 54 HB3 -0.83 0.15 0.07 -0.04 2.70 2.05 2bcaA1 LYS 55 H -0.09 0.66 -0.06 -0.55 8.42 8.38 2bcaA1 LYS 55 HA -0.06 0.18 0.36 -0.75 4.32 4.04 2bcaA1 LYS 55 HB2 -0.04 -0.13 0.14 -0.04 1.87 1.79 2bcaA1 LYS 55 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.75 2bcaA1 LYS 55 HG2 -0.05 0.04 0.10 -0.04 1.46 1.51 2bcaA1 LYS 55 HG3 -0.06 0.25 0.14 -0.04 1.46 1.75 2bcaA1 LYS 55 HD2 -0.05 0.04 0.11 -0.04 1.69 1.75 2bcaA1 LYS 55 HD3 -0.04 -0.09 0.10 -0.04 1.68 1.60 2bcaA1 LYS 55 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 2bcaA1 LYS 55 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 2bcaA1 ASN 56 H -0.04 0.03 -0.17 -0.55 8.53 7.81 2bcaA1 ASN 56 HA -0.01 0.11 0.38 -0.75 4.76 4.49 2bcaA1 ASN 56 HB2 -0.01 0.00 0.11 -0.04 2.88 2.95 2bcaA1 ASN 56 HB3 -0.00 -0.11 0.05 -0.04 2.79 2.69 2bcaA1 ASN 56 HD21 0.02 -0.09 -0.01 -0.04 7.03 6.91 2bcaA1 ASN 56 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 2bcaA1 GLY 57 H -0.04 0.43 -0.55 -0.55 8.43 7.72 2bcaA1 GLY 57 HA2 0.02 0.05 0.27 -0.51 4.01 3.84 2bcaA1 GLY 57 HA3 0.02 0.10 0.32 -0.51 4.01 3.95 2bcaA1 ASP 58 H 0.03 0.00 -0.25 -0.55 8.40 7.64 2bcaA1 ASP 58 HA 0.05 0.21 0.52 -0.75 4.63 4.66 2bcaA1 ASP 58 HB2 0.05 0.02 0.04 -0.04 2.71 2.79 2bcaA1 ASP 58 HB3 0.04 0.07 0.00 -0.04 2.70 2.77 2bcaA1 GLY 59 H 0.16 0.05 -0.15 -0.55 8.43 7.95 2bcaA1 GLY 59 HA2 0.27 0.04 0.23 -0.51 4.01 4.04 2bcaA1 GLY 59 HA3 0.13 0.20 0.73 -0.51 4.01 4.55 2bcaA1 GLU 60 H 0.16 0.12 -0.04 -0.55 8.60 8.30 2bcaA1 GLU 60 HA 0.33 0.18 0.73 -0.75 4.29 4.77 2bcaA1 GLU 60 HB2 0.12 -0.04 -0.31 -0.04 2.09 1.82 2bcaA1 GLU 60 HB3 0.13 0.04 -0.60 -0.04 1.99 1.52 2bcaA1 GLU 60 HG2 0.07 0.03 -0.31 -0.04 2.34 2.09 2bcaA1 GLU 60 HG3 0.10 0.06 -0.49 -0.04 2.34 1.98 2bcaA1 VAL 61 H 0.22 0.82 0.18 -0.55 8.24 8.91 2bcaA1 VAL 61 HA 0.07 0.05 0.74 -0.75 4.13 4.23 2bcaA1 VAL 61 HB 0.26 0.03 0.18 -0.04 2.12 2.55 2bcaA1 VAL 61 HG13 0.30 0.02 -0.17 -0.04 0.97 1.08 2bcaA1 VAL 61 HG23 0.05 0.01 -0.07 -0.04 0.95 0.89 2bcaA1 SER 62 H 0.11 0.13 0.14 -0.55 8.46 8.29 2bcaA1 SER 62 HA 0.26 0.30 0.65 -0.75 4.49 4.95 2bcaA1 SER 62 HB2 0.10 0.05 0.18 -0.04 3.95 4.23 2bcaA1 SER 62 HB3 0.09 0.09 0.10 -0.04 3.93 4.17 2bcaA1 PHE 63 H 0.16 0.57 0.32 -0.55 8.34 8.84 2bcaA1 PHE 63 HA -1.15 0.10 0.42 -0.75 4.62 3.23 2bcaA1 PHE 63 HB2 -0.70 0.11 0.17 -0.04 3.15 2.68 2bcaA1 PHE 63 HB3 -0.24 -0.04 0.14 -0.04 3.06 2.87 2bcaA1 PHE 63 HD2 -0.91 0.00 -0.03 -0.04 7.28 6.31 2bcaA1 PHE 63 HE2 -0.06 0.00 -0.08 -0.04 7.38 7.20 2bcaA1 PHE 63 HZ -0.02 0.01 -0.00 -0.04 7.32 7.26 2bcaA1 GLU 64 H -0.03 0.06 -0.21 -0.55 8.60 7.87 2bcaA1 GLU 64 HA -0.23 0.13 0.43 -0.75 4.29 3.86 2bcaA1 GLU 64 HB2 -0.02 0.04 0.10 -0.04 2.09 2.16 2bcaA1 GLU 64 HB3 -0.02 -0.09 0.11 -0.04 1.99 1.94 2bcaA1 GLU 64 HG2 -0.06 0.03 -0.17 -0.04 2.34 2.10 2bcaA1 GLU 64 HG3 -0.06 0.03 0.03 -0.04 2.34 2.29 2bcaA1 GLU 65 H -0.02 -0.01 -0.12 -0.55 8.60 7.91 2bcaA1 GLU 65 HA -0.05 0.11 0.44 -0.75 4.29 4.04 2bcaA1 GLU 65 HB2 0.06 -0.07 0.14 -0.04 2.09 2.18 2bcaA1 GLU 65 HB3 -0.01 0.23 -0.00 -0.04 1.99 2.16 2bcaA1 GLU 65 HG2 -0.01 -0.06 0.14 -0.04 2.34 2.37 2bcaA1 GLU 65 HG3 0.00 -0.08 0.18 -0.04 2.34 2.40 2bcaA1 PHE 66 H 0.08 0.63 -0.38 -0.55 8.34 8.11 2bcaA1 PHE 66 HA -0.01 -0.04 0.33 -0.75 4.62 4.15 2bcaA1 PHE 66 HB2 0.11 0.09 -0.02 -0.04 3.15 3.30 2bcaA1 PHE 66 HB3 -0.42 0.20 0.06 -0.04 3.06 2.86 2bcaA1 PHE 66 HD2 0.09 0.01 -0.07 -0.04 7.28 7.26 2bcaA1 PHE 66 HE2 0.23 0.00 -0.05 -0.04 7.38 7.52 2bcaA1 PHE 66 HZ 0.29 0.03 -0.06 -0.04 7.32 7.54 2bcaA1 GLN 67 H -0.20 0.55 -0.46 -0.55 8.47 7.81 2bcaA1 GLN 67 HA -0.23 -0.03 0.42 -0.75 4.36 3.76 2bcaA1 GLN 67 HB2 -0.16 0.11 0.11 -0.04 2.15 2.17 2bcaA1 GLN 67 HB3 -0.16 -0.06 0.10 -0.04 2.02 1.86 2bcaA1 GLN 67 HG2 -0.39 0.19 0.23 -0.04 2.40 2.38 2bcaA1 GLN 67 HG3 -0.23 -0.06 0.07 -0.04 2.39 2.12 2bcaA1 GLN 67 HE21 -1.31 0.59 0.08 -0.04 6.97 6.28 2bcaA1 GLN 67 HE22 -1.03 -0.09 -0.05 -0.04 7.69 6.48 2bcaA1 VAL 68 H -0.13 0.60 -0.24 -0.55 8.24 7.91 2bcaA1 VAL 68 HA -0.12 0.03 0.48 -0.75 4.13 3.77 2bcaA1 VAL 68 HB -0.09 0.08 0.17 -0.04 2.12 2.24 2bcaA1 VAL 68 HG13 -0.08 0.01 -0.06 -0.04 0.97 0.80 2bcaA1 VAL 68 HG23 -0.08 0.01 0.13 -0.04 0.95 0.97 2bcaA1 LEU 69 H -0.24 0.23 -0.15 -0.55 8.37 7.65 2bcaA1 LEU 69 HA -0.22 0.05 0.38 -0.75 4.35 3.81 2bcaA1 LEU 69 HB2 -0.24 -0.04 0.09 -0.04 1.64 1.40 2bcaA1 LEU 69 HB3 -0.98 0.12 0.16 -0.04 1.64 0.90 2bcaA1 LEU 69 HG -0.15 -0.03 -0.04 -0.04 1.64 1.38 2bcaA1 LEU 69 HD13 -0.51 -0.01 -0.24 -0.04 0.93 0.13 2bcaA1 LEU 69 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 2bcaA1 VAL 70 H -0.49 0.59 -0.08 -0.55 8.24 7.72 2bcaA1 VAL 70 HA -0.31 -0.00 0.31 -0.75 4.13 3.37 2bcaA1 VAL 70 HB -0.20 0.11 0.14 -0.04 2.12 2.14 2bcaA1 VAL 70 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 2bcaA1 VAL 70 HG23 -0.22 0.02 -0.05 -0.04 0.95 0.66 2bcaA1 LYS 71 H -0.18 0.65 -0.20 -0.55 8.42 8.14 2bcaA1 LYS 71 HA -0.11 -0.02 0.37 -0.75 4.32 3.81 2bcaA1 LYS 71 HB2 -0.11 0.03 0.13 -0.04 1.87 1.88 2bcaA1 LYS 71 HB3 -0.11 0.11 0.17 -0.04 1.79 1.92 2bcaA1 LYS 71 HG2 -0.08 0.01 -0.14 -0.04 1.46 1.22 2bcaA1 LYS 71 HG3 -0.07 -0.04 0.03 -0.04 1.46 1.33 2bcaA1 LYS 71 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 2bcaA1 LYS 71 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.57 2bcaA1 LYS 71 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.87 2bcaA1 LYS 71 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2bcaA1 LYS 72 H -0.16 0.64 -0.11 -0.55 8.42 8.24 2bcaA1 LYS 72 HA -0.10 -0.01 0.39 -0.75 4.32 3.85 2bcaA1 LYS 72 HB2 -0.16 0.07 0.18 -0.04 1.87 1.92 2bcaA1 LYS 72 HB3 -0.11 -0.02 -0.03 -0.04 1.79 1.59 2bcaA1 LYS 72 HG2 -0.10 0.14 0.03 -0.04 1.46 1.49 2bcaA1 LYS 72 HG3 -0.08 -0.06 -0.05 -0.04 1.46 1.23 2bcaA1 LYS 72 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.58 2bcaA1 LYS 72 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.52 2bcaA1 LYS 72 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2bcaA1 LYS 72 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2bcaA1 ILE 73 H -0.25 0.66 -0.05 -0.55 8.25 8.06 2bcaA1 ILE 73 HA -0.20 0.01 0.36 -0.75 4.18 3.59 2bcaA1 ILE 73 HB -0.49 -0.03 0.01 -0.04 1.89 1.34 2bcaA1 ILE 73 HG12 -0.40 0.14 0.08 -0.04 1.49 1.27 2bcaA1 ILE 73 HG13 -0.30 0.06 -0.07 -0.04 1.21 0.86 2bcaA1 ILE 73 HG23 -0.63 0.00 -0.05 -0.04 0.93 0.22 2bcaA1 ILE 73 HD13 -0.84 -0.04 -0.09 -0.04 0.88 -0.13 2bcaA1 SER 74 H -0.17 0.59 -0.22 -0.55 8.46 8.11 2bcaA1 SER 74 HA -0.08 -0.02 0.41 -0.75 4.49 4.04 2bcaA1 SER 74 HB2 -0.09 0.09 0.13 -0.04 3.95 4.04 2bcaA1 SER 74 HB3 -0.06 -0.09 0.02 -0.04 3.93 3.76 2bcaA1 GLN 75 H -0.09 0.61 -0.22 -0.55 8.47 8.22 2bcaA1 GLN 75 HA -0.05 0.03 0.45 -0.75 4.36 4.04 2bcaA1 GLN 75 HB2 -0.07 0.16 0.11 -0.04 2.15 2.31 2bcaA1 GLN 75 HB3 -0.05 -0.08 0.07 -0.04 2.02 1.92 2bcaA1 GLN 75 HG2 -0.05 -0.07 -0.01 -0.04 2.40 2.23 2bcaA1 GLN 75 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 2bcaA1 GLN 75 HE21 -0.07 0.55 0.11 -0.04 6.97 7.52 2bcaA1 GLN 75 HE22 -0.06 -0.11 -0.03 -0.04 7.69 7.44