============================================================================= 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. TRP 5 1.040 0.272 15.833 4.402 -99.200 -91.000 TRP6 5 1.020 -0.312 16.663 2.225 -99.200 -91.000 PHE 27 1.000 0.170 -4.234 -8.554 -99.200 -91.000 TYR 28 0.840 -1.821 -6.302 -4.571 -99.200 -91.000 PHE 29 1.000 1.930 -3.957 2.042 -99.200 -91.000 HIS 52 0.900 -4.022 -10.520 -2.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gabA6 THR 1 HA -0.08 0.03 0.16 -0.75 4.39 3.74 1gabA6 THR 1 HB -0.08 -0.18 0.09 -0.04 4.32 4.11 1gabA6 THR 1 HG23 -0.06 0.02 0.00 -0.04 1.22 1.14 1gabA6 ILE 2 H -0.09 0.13 0.08 -0.55 8.25 7.82 1gabA6 ILE 2 HA -0.18 -0.04 0.39 -0.75 4.18 3.59 1gabA6 ILE 2 HB -0.17 0.22 -0.19 -0.04 1.89 1.71 1gabA6 ILE 2 HG12 -0.00 0.05 0.01 -0.04 1.49 1.51 1gabA6 ILE 2 HG13 0.13 0.02 0.00 -0.04 1.21 1.33 1gabA6 ILE 2 HG23 -0.54 -0.06 0.16 -0.04 0.93 0.45 1gabA6 ILE 2 HD13 0.12 -0.02 0.07 -0.04 0.88 1.02 1gabA6 ASP 3 H -0.21 0.11 -0.15 -0.55 8.40 7.60 1gabA6 ASP 3 HA -0.39 0.21 0.65 -0.75 4.63 4.34 1gabA6 ASP 3 HB2 -0.15 -0.02 -0.06 -0.04 2.71 2.43 1gabA6 ASP 3 HB3 -0.14 0.01 0.03 -0.04 2.70 2.55 1gabA6 GLN 4 H -0.49 -0.01 -0.66 -0.55 8.47 6.76 1gabA6 GLN 4 HA -0.10 0.16 0.48 -0.75 4.36 4.14 1gabA6 GLN 4 HB2 -0.10 -0.05 0.06 -0.04 2.15 2.02 1gabA6 GLN 4 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.92 1gabA6 GLN 4 HG2 0.10 0.01 -0.09 -0.04 2.40 2.39 1gabA6 GLN 4 HG3 0.00 0.06 0.05 -0.04 2.39 2.46 1gabA6 GLN 4 HE21 0.04 0.00 0.00 -0.04 6.97 6.97 1gabA6 GLN 4 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 1gabA6 TRP 5 H -1.16 0.02 -0.04 -0.55 7.97 6.24 1gabA6 TRP 5 HA -0.01 0.39 0.83 -0.75 4.62 5.09 1gabA6 TRP 5 HB2 -0.00 -0.30 -0.06 -0.04 3.23 2.82 1gabA6 TRP 5 HB3 -0.00 0.12 -0.06 -0.04 3.23 3.24 1gabA6 TRP 5 HD1 -0.00 0.05 -0.02 -0.04 7.22 7.21 1gabA6 TRP 5 HE1 -0.00 0.04 0.05 -0.04 10.20 10.25 1gabA6 TRP 5 HE3 -0.00 -0.29 0.01 -0.04 7.59 7.27 1gabA6 TRP 5 HZ2 -0.00 0.03 0.06 -0.04 7.44 7.49 1gabA6 TRP 5 HZ3 -0.00 0.07 0.03 -0.04 7.13 7.19 1gabA6 TRP 5 HH2 -0.00 0.05 0.05 -0.04 7.19 7.25 1gabA6 LEU 6 H -0.99 0.08 0.08 -0.55 8.37 7.00 1gabA6 LEU 6 HA -0.02 0.04 0.33 -0.75 4.35 3.95 1gabA6 LEU 6 HB2 -0.18 -0.02 -0.46 -0.04 1.64 0.94 1gabA6 LEU 6 HB3 -0.03 0.10 0.11 -0.04 1.64 1.79 1gabA6 LEU 6 HG -0.15 0.01 0.02 -0.04 1.64 1.48 1gabA6 LEU 6 HD13 -0.03 0.01 0.08 -0.04 0.93 0.95 1gabA6 LEU 6 HD23 -0.55 -0.05 0.13 -0.04 0.89 0.37 1gabA6 LEU 7 H 0.69 -0.26 -0.81 -0.55 8.37 7.44 1gabA6 LEU 7 HA 0.17 -0.23 0.16 -0.75 4.35 3.69 1gabA6 LEU 7 HB2 0.15 0.03 -0.14 -0.04 1.64 1.64 1gabA6 LEU 7 HB3 0.10 0.31 0.51 -0.04 1.64 2.53 1gabA6 LEU 7 HG 0.06 -0.01 0.03 -0.04 1.64 1.68 1gabA6 LEU 7 HD13 0.05 -0.11 -0.32 -0.04 0.93 0.51 1gabA6 LEU 7 HD23 0.05 -0.05 -0.62 -0.04 0.89 0.23 1gabA6 LYS 8 H 0.28 -0.16 -0.14 -0.55 8.42 7.84 1gabA6 LYS 8 HA 0.07 0.11 0.80 -0.75 4.32 4.54 1gabA6 LYS 8 HB2 0.10 0.07 0.26 -0.04 1.87 2.26 1gabA6 LYS 8 HB3 0.05 -0.07 0.16 -0.04 1.79 1.90 1gabA6 LYS 8 HG2 0.07 0.21 -0.68 -0.04 1.46 1.02 1gabA6 LYS 8 HG3 0.05 0.14 -0.23 -0.04 1.46 1.37 1gabA6 LYS 8 HD2 0.03 -0.11 0.01 -0.04 1.69 1.58 1gabA6 LYS 8 HD3 0.02 0.06 -0.04 -0.04 1.68 1.68 1gabA6 LYS 8 HE2 0.01 0.06 -0.05 -0.04 2.99 2.96 1gabA6 LYS 8 HE3 0.02 -0.06 0.02 -0.04 2.99 2.93 1gabA6 ASN 9 H 0.06 -0.03 -0.04 -0.55 8.53 7.97 1gabA6 ASN 9 HA 0.05 0.31 0.83 -0.75 4.76 5.19 1gabA6 ASN 9 HB2 -0.00 0.08 0.03 -0.04 2.88 2.95 1gabA6 ASN 9 HB3 0.09 0.08 -0.13 -0.04 2.79 2.79 1gabA6 ASN 9 HD21 0.09 -0.10 -0.06 -0.04 7.03 6.92 1gabA6 ASN 9 HD22 -0.03 0.06 -0.01 -0.04 7.74 7.71 1gabA6 ALA 10 H 0.00 0.10 0.15 -0.55 8.40 8.11 1gabA6 ALA 10 HA -0.01 0.19 0.62 -0.75 4.34 4.38 1gabA6 ALA 10 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1gabA6 LYS 11 H 0.02 -0.01 -0.21 -0.55 8.42 7.67 1gabA6 LYS 11 HA 0.02 0.12 0.40 -0.75 4.32 4.11 1gabA6 LYS 11 HB2 0.02 0.07 -0.00 -0.04 1.87 1.92 1gabA6 LYS 11 HB3 0.03 0.12 -0.11 -0.04 1.79 1.79 1gabA6 LYS 11 HG2 0.03 -0.21 -0.03 -0.04 1.46 1.21 1gabA6 LYS 11 HG3 0.01 0.03 -0.35 -0.04 1.46 1.10 1gabA6 LYS 11 HD2 0.03 0.06 0.05 -0.04 1.69 1.79 1gabA6 LYS 11 HD3 0.03 0.08 0.05 -0.04 1.68 1.80 1gabA6 LYS 11 HE2 -0.02 -0.06 -0.25 -0.04 2.99 2.62 1gabA6 LYS 11 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1gabA6 GLU 12 H -0.00 0.08 -0.65 -0.55 8.60 7.48 1gabA6 GLU 12 HA -0.06 0.22 0.76 -0.75 4.29 4.45 1gabA6 GLU 12 HB2 -0.01 0.02 -0.10 -0.04 2.09 1.96 1gabA6 GLU 12 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 1gabA6 GLU 12 HG2 -0.03 -0.01 -0.06 -0.04 2.34 2.19 1gabA6 GLU 12 HG3 -0.04 0.03 -0.00 -0.04 2.34 2.28 1gabA6 ASP 13 H -0.01 0.22 -0.01 -0.55 8.40 8.05 1gabA6 ASP 13 HA -0.01 0.15 0.47 -0.75 4.63 4.48 1gabA6 ASP 13 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.76 1gabA6 ASP 13 HB3 -0.01 0.03 0.04 -0.04 2.70 2.73 1gabA6 ALA 14 H -0.00 0.21 -0.31 -0.55 8.40 7.76 1gabA6 ALA 14 HA 0.01 0.19 0.66 -0.75 4.34 4.45 1gabA6 ALA 14 HB3 0.02 0.10 0.03 -0.04 1.41 1.52 1gabA6 ILE 15 H -0.00 0.15 -0.32 -0.55 8.25 7.53 1gabA6 ILE 15 HA 0.19 0.03 0.41 -0.75 4.18 4.06 1gabA6 ILE 15 HB -0.15 0.18 0.21 -0.04 1.89 2.09 1gabA6 ILE 15 HG12 0.26 -0.09 0.06 -0.04 1.49 1.67 1gabA6 ILE 15 HG13 0.04 -0.12 0.15 -0.04 1.21 1.25 1gabA6 ILE 15 HG23 -1.03 -0.02 -0.07 -0.04 0.93 -0.23 1gabA6 ILE 15 HD13 -0.13 -0.02 0.09 -0.04 0.88 0.78 1gabA6 ALA 16 H -0.04 0.26 -0.60 -0.55 8.40 7.48 1gabA6 ALA 16 HA -0.06 0.03 0.38 -0.75 4.34 3.93 1gabA6 ALA 16 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 1gabA6 GLU 17 H 0.03 0.34 -0.92 -0.55 8.60 7.50 1gabA6 GLU 17 HA 0.03 0.18 0.80 -0.75 4.29 4.53 1gabA6 GLU 17 HB2 0.02 0.01 -0.00 -0.04 2.09 2.08 1gabA6 GLU 17 HB3 0.03 0.16 0.08 -0.04 1.99 2.22 1gabA6 GLU 17 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 1gabA6 GLU 17 HG3 0.03 -0.02 -0.11 -0.04 2.34 2.21 1gabA6 LEU 18 H 0.11 0.35 -0.11 -0.55 8.37 8.18 1gabA6 LEU 18 HA 0.10 0.13 0.77 -0.75 4.35 4.61 1gabA6 LEU 18 HB2 0.56 0.06 0.20 -0.04 1.64 2.43 1gabA6 LEU 18 HB3 0.26 0.05 -0.01 -0.04 1.64 1.89 1gabA6 LEU 18 HG 0.08 -0.04 -0.04 -0.04 1.64 1.60 1gabA6 LEU 18 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1gabA6 LEU 18 HD23 0.11 -0.04 -0.20 -0.04 0.89 0.71 1gabA6 LYS 19 H 0.15 0.36 0.07 -0.55 8.42 8.45 1gabA6 LYS 19 HA 0.18 0.17 0.34 -0.75 4.32 4.26 1gabA6 LYS 19 HB2 0.05 0.01 0.07 -0.04 1.87 1.95 1gabA6 LYS 19 HB3 -0.00 0.02 0.12 -0.04 1.79 1.88 1gabA6 LYS 19 HG2 0.03 -0.10 -0.20 -0.04 1.46 1.15 1gabA6 LYS 19 HG3 0.01 -0.00 -0.18 -0.04 1.46 1.25 1gabA6 LYS 19 HD2 -0.05 0.07 0.10 -0.04 1.69 1.77 1gabA6 LYS 19 HD3 -0.02 0.07 0.03 -0.04 1.68 1.72 1gabA6 LYS 19 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.86 1gabA6 LYS 19 HE3 -0.11 -0.04 -0.05 -0.04 2.99 2.76 1gabA6 LYS 20 H 0.07 0.01 -0.88 -0.55 8.42 7.07 1gabA6 LYS 20 HA 0.04 0.17 0.66 -0.75 4.32 4.44 1gabA6 LYS 20 HB2 0.03 0.01 -0.05 -0.04 1.87 1.82 1gabA6 LYS 20 HB3 0.03 0.05 -0.11 -0.04 1.79 1.72 1gabA6 LYS 20 HG2 0.02 0.02 0.08 -0.04 1.46 1.55 1gabA6 LYS 20 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.40 1gabA6 LYS 20 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1gabA6 LYS 20 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1gabA6 LYS 20 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1gabA6 LYS 20 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 1gabA6 ALA 21 H 0.07 0.08 -0.34 -0.55 8.40 7.66 1gabA6 ALA 21 HA 0.04 0.07 0.52 -0.75 4.34 4.22 1gabA6 ALA 21 HB3 0.05 0.01 0.20 -0.04 1.41 1.63 1gabA6 GLY 22 H 0.08 0.45 -0.33 -0.55 8.43 8.08 1gabA6 GLY 22 HA2 0.06 0.03 0.19 -0.51 4.01 3.78 1gabA6 GLY 22 HA3 0.06 0.15 0.79 -0.51 4.01 4.50 1gabA6 ILE 23 H 0.09 0.12 -0.19 -0.55 8.25 7.72 1gabA6 ILE 23 HA 0.14 -0.07 0.36 -0.75 4.18 3.86 1gabA6 ILE 23 HB -0.06 -0.00 0.05 -0.04 1.89 1.83 1gabA6 ILE 23 HG12 0.31 0.01 0.00 -0.04 1.49 1.77 1gabA6 ILE 23 HG13 0.09 0.03 0.02 -0.04 1.21 1.31 1gabA6 ILE 23 HG23 -0.35 -0.04 -0.01 -0.04 0.93 0.49 1gabA6 ILE 23 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.71 1gabA6 THR 24 H 0.05 0.02 0.24 -0.55 8.28 8.04 1gabA6 THR 24 HA 0.12 0.21 0.84 -0.75 4.39 4.81 1gabA6 THR 24 HB 0.06 -0.07 0.15 -0.04 4.32 4.42 1gabA6 THR 24 HG23 0.10 0.05 -0.03 -0.04 1.22 1.30 1gabA6 SER 25 H -0.08 -0.02 0.07 -0.55 8.46 7.88 1gabA6 SER 25 HA -0.06 0.13 0.49 -0.75 4.49 4.30 1gabA6 SER 25 HB2 -0.09 0.06 0.16 -0.04 3.95 4.04 1gabA6 SER 25 HB3 -0.43 -0.09 0.02 -0.04 3.93 3.39 1gabA6 ASP 26 H -0.06 0.20 0.22 -0.55 8.40 8.20 1gabA6 ASP 26 HA 0.05 0.20 0.83 -0.75 4.63 4.96 1gabA6 ASP 26 HB2 0.04 0.10 0.09 -0.04 2.71 2.90 1gabA6 ASP 26 HB3 0.03 0.04 0.03 -0.04 2.70 2.76 1gabA6 PHE 27 H -0.15 0.07 -0.02 -0.55 8.34 7.69 1gabA6 PHE 27 HA -0.12 0.16 0.51 -0.75 4.62 4.42 1gabA6 PHE 27 HB2 -0.21 0.05 0.08 -0.04 3.15 3.04 1gabA6 PHE 27 HB3 -0.56 -0.04 0.07 -0.04 3.06 2.49 1gabA6 PHE 27 HD2 -0.37 -0.01 0.00 -0.04 7.28 6.86 1gabA6 PHE 27 HE2 0.14 0.05 -0.03 -0.04 7.38 7.50 1gabA6 PHE 27 HZ 0.07 0.03 -0.02 -0.04 7.32 7.36 1gabA6 TYR 28 H -0.46 0.01 -0.46 -0.55 8.29 6.83 1gabA6 TYR 28 HA -0.56 0.24 0.61 -0.75 4.56 4.09 1gabA6 TYR 28 HB2 -0.58 0.01 -0.05 -0.04 3.06 2.39 1gabA6 TYR 28 HB3 -0.37 0.07 -0.10 -0.04 2.98 2.54 1gabA6 TYR 28 HD2 -0.65 0.04 -0.15 -0.04 7.15 6.35 1gabA6 TYR 28 HE2 -0.19 0.03 -0.10 -0.04 6.85 6.56 1gabA6 PHE 29 H -0.18 0.08 -0.18 -0.55 8.34 7.51 1gabA6 PHE 29 HA -0.01 0.09 0.45 -0.75 4.62 4.39 1gabA6 PHE 29 HB2 -0.01 -0.01 0.16 -0.04 3.15 3.25 1gabA6 PHE 29 HB3 -0.00 0.05 -0.01 -0.04 3.06 3.06 1gabA6 PHE 29 HD2 0.00 0.01 -0.04 -0.04 7.28 7.21 1gabA6 PHE 29 HE2 0.00 0.02 -0.01 -0.04 7.38 7.36 1gabA6 PHE 29 HZ 0.01 -0.06 -0.05 -0.04 7.32 7.18 1gabA6 ASN 30 H 0.11 0.35 -0.08 -0.55 8.53 8.36 1gabA6 ASN 30 HA 0.07 0.06 0.37 -0.75 4.76 4.51 1gabA6 ASN 30 HB2 0.07 0.22 0.22 -0.04 2.88 3.35 1gabA6 ASN 30 HB3 0.06 -0.01 0.02 -0.04 2.79 2.82 1gabA6 ASN 30 HD21 0.05 -0.02 0.01 -0.04 7.03 7.04 1gabA6 ASN 30 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 1gabA6 ALA 31 H -0.03 0.18 -0.43 -0.55 8.40 7.58 1gabA6 ALA 31 HA 0.02 0.06 0.30 -0.75 4.34 3.97 1gabA6 ALA 31 HB3 -0.13 0.02 0.06 -0.04 1.41 1.32 1gabA6 ILE 32 H 0.03 0.18 -0.94 -0.55 8.25 6.97 1gabA6 ILE 32 HA 0.01 0.00 0.49 -0.75 4.18 3.93 1gabA6 ILE 32 HB 0.13 0.24 0.30 -0.04 1.89 2.52 1gabA6 ILE 32 HG12 0.01 0.15 0.01 -0.04 1.49 1.62 1gabA6 ILE 32 HG13 0.13 -0.10 -0.06 -0.04 1.21 1.13 1gabA6 ILE 32 HG23 0.06 -0.04 -0.10 -0.04 0.93 0.81 1gabA6 ILE 32 HD13 0.01 -0.10 0.01 -0.04 0.88 0.76 1gabA6 ASN 33 H 0.05 0.48 0.03 -0.55 8.53 8.55 1gabA6 ASN 33 HA 0.04 0.03 0.50 -0.75 4.76 4.58 1gabA6 ASN 33 HB2 0.03 0.02 0.16 -0.04 2.88 3.05 1gabA6 ASN 33 HB3 0.03 -0.10 0.12 -0.04 2.79 2.80 1gabA6 ASN 33 HD21 0.03 0.01 -0.34 -0.04 7.03 6.69 1gabA6 ASN 33 HD22 0.03 -0.07 -0.10 -0.04 7.74 7.56 1gabA6 LYS 34 H 0.03 0.07 -1.05 -0.55 8.42 6.92 1gabA6 LYS 34 HA 0.03 0.16 0.82 -0.75 4.32 4.57 1gabA6 LYS 34 HB2 0.03 0.04 0.05 -0.04 1.87 1.96 1gabA6 LYS 34 HB3 0.04 -0.06 0.02 -0.04 1.79 1.74 1gabA6 LYS 34 HG2 0.03 0.06 0.02 -0.04 1.46 1.53 1gabA6 LYS 34 HG3 0.04 -0.01 -0.11 -0.04 1.46 1.34 1gabA6 LYS 34 HD2 0.04 -0.07 -0.07 -0.04 1.69 1.56 1gabA6 LYS 34 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 1gabA6 LYS 34 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1gabA6 LYS 34 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1gabA6 ALA 35 H 0.03 0.23 -0.23 -0.55 8.40 7.88 1gabA6 ALA 35 HA 0.02 0.00 0.32 -0.75 4.34 3.93 1gabA6 ALA 35 HB3 0.02 -0.00 0.01 -0.04 1.41 1.39 1gabA6 LYS 36 H 0.02 -0.08 0.09 -0.55 8.42 7.90 1gabA6 LYS 36 HA 0.04 0.35 0.91 -0.75 4.32 4.86 1gabA6 LYS 36 HB2 0.02 -0.09 0.17 -0.04 1.87 1.93 1gabA6 LYS 36 HB3 0.03 -0.05 0.04 -0.04 1.79 1.77 1gabA6 LYS 36 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1gabA6 LYS 36 HG3 0.03 0.20 -0.06 -0.04 1.46 1.59 1gabA6 LYS 36 HD2 0.02 -0.06 0.01 -0.04 1.69 1.61 1gabA6 LYS 36 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1gabA6 LYS 36 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1gabA6 LYS 36 HE3 0.03 0.07 -0.05 -0.04 2.99 3.00 1gabA6 THR 37 H 0.01 -0.02 0.17 -0.55 8.28 7.89 1gabA6 THR 37 HA 0.02 0.36 0.89 -0.75 4.39 4.91 1gabA6 THR 37 HB -0.04 -0.22 0.24 -0.04 4.32 4.26 1gabA6 THR 37 HG23 0.00 0.08 -0.05 -0.04 1.22 1.21 1gabA6 VAL 38 H -0.06 0.26 0.18 -0.55 8.24 8.08 1gabA6 VAL 38 HA -0.03 0.07 0.54 -0.75 4.13 3.95 1gabA6 VAL 38 HB -0.08 0.06 0.15 -0.04 2.12 2.21 1gabA6 VAL 38 HG13 -0.05 0.00 0.03 -0.04 0.97 0.91 1gabA6 VAL 38 HG23 -0.12 0.02 0.06 -0.04 0.95 0.87 1gabA6 GLU 39 H -0.03 0.11 -0.08 -0.55 8.60 8.05 1gabA6 GLU 39 HA -0.02 0.15 0.45 -0.75 4.29 4.11 1gabA6 GLU 39 HB2 -0.02 0.04 -0.04 -0.04 2.09 2.04 1gabA6 GLU 39 HB3 -0.02 0.11 0.07 -0.04 1.99 2.11 1gabA6 GLU 39 HG2 -0.03 -0.10 0.10 -0.04 2.34 2.26 1gabA6 GLU 39 HG3 -0.03 0.12 0.03 -0.04 2.34 2.42 1gabA6 GLU 40 H -0.01 -0.02 -0.49 -0.55 8.60 7.54 1gabA6 GLU 40 HA -0.00 0.20 0.59 -0.75 4.29 4.32 1gabA6 GLU 40 HB2 0.01 -0.32 0.21 -0.04 2.09 1.95 1gabA6 GLU 40 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 1gabA6 GLU 40 HG2 0.01 0.06 0.09 -0.04 2.34 2.46 1gabA6 GLU 40 HG3 0.01 0.10 0.10 -0.04 2.34 2.51 1gabA6 VAL 41 H -0.01 0.17 -0.26 -0.55 8.24 7.59 1gabA6 VAL 41 HA 0.00 0.22 0.57 -0.75 4.13 4.16 1gabA6 VAL 41 HB -0.01 -0.13 0.26 -0.04 2.12 2.20 1gabA6 VAL 41 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.65 1gabA6 VAL 41 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86 1gabA6 ASN 42 H -0.01 0.43 0.12 -0.55 8.53 8.53 1gabA6 ASN 42 HA -0.01 0.01 0.31 -0.75 4.76 4.31 1gabA6 ASN 42 HB2 -0.02 0.08 0.09 -0.04 2.88 3.00 1gabA6 ASN 42 HB3 -0.02 0.03 0.01 -0.04 2.79 2.77 1gabA6 ASN 42 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.97 1gabA6 ASN 42 HD22 -0.03 -0.06 0.03 -0.04 7.74 7.65 1gabA6 ALA 43 H -0.02 0.06 -1.03 -0.55 8.40 6.86 1gabA6 ALA 43 HA -0.02 0.02 0.37 -0.75 4.34 3.95 1gabA6 ALA 43 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.43 1gabA6 LEU 44 H -0.03 0.49 -0.10 -0.55 8.37 8.19 1gabA6 LEU 44 HA -0.07 0.02 0.41 -0.75 4.35 3.95 1gabA6 LEU 44 HB2 -0.03 0.16 0.26 -0.04 1.64 1.99 1gabA6 LEU 44 HB3 -0.08 -0.03 -0.07 -0.04 1.64 1.42 1gabA6 LEU 44 HG -0.02 -0.02 0.07 -0.04 1.64 1.62 1gabA6 LEU 44 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.76 1gabA6 LEU 44 HD23 -0.08 -0.02 -0.00 -0.04 0.89 0.74 1gabA6 LYS 45 H -0.04 0.50 -0.17 -0.55 8.42 8.15 1gabA6 LYS 45 HA -0.11 -0.00 0.31 -0.75 4.32 3.76 1gabA6 LYS 45 HB2 -0.00 -0.00 -0.00 -0.04 1.87 1.82 1gabA6 LYS 45 HB3 -0.02 0.08 -0.04 -0.04 1.79 1.77 1gabA6 LYS 45 HG2 0.03 0.01 -0.15 -0.04 1.46 1.31 1gabA6 LYS 45 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.37 1gabA6 LYS 45 HD2 0.08 0.04 -0.10 -0.04 1.69 1.67 1gabA6 LYS 45 HD3 0.12 -0.12 -0.27 -0.04 1.68 1.36 1gabA6 LYS 45 HE2 0.57 -0.01 -0.13 -0.04 2.99 3.37 1gabA6 LYS 45 HE3 0.36 0.02 -0.13 -0.04 2.99 3.20 1gabA6 ASN 46 H -0.06 0.53 -0.33 -0.55 8.53 8.12 1gabA6 ASN 46 HA -0.06 0.03 0.51 -0.75 4.76 4.49 1gabA6 ASN 46 HB2 -0.04 0.11 0.09 -0.04 2.88 3.00 1gabA6 ASN 46 HB3 -0.03 -0.06 0.10 -0.04 2.79 2.76 1gabA6 ASN 46 HD21 -0.02 -0.07 -0.08 -0.04 7.03 6.82 1gabA6 ASN 46 HD22 -0.02 -0.16 -0.05 -0.04 7.74 7.46 1gabA6 GLU 47 H -0.10 0.40 -0.42 -0.55 8.60 7.92 1gabA6 GLU 47 HA -0.06 0.03 0.48 -0.75 4.29 3.98 1gabA6 GLU 47 HB2 -0.06 0.12 0.13 -0.04 2.09 2.24 1gabA6 GLU 47 HB3 -0.12 0.06 0.07 -0.04 1.99 1.95 1gabA6 GLU 47 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 1gabA6 GLU 47 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 1gabA6 ILE 48 H -0.27 0.41 -0.44 -0.55 8.25 7.40 1gabA6 ILE 48 HA -0.62 0.01 0.37 -0.75 4.18 3.19 1gabA6 ILE 48 HB -0.39 0.25 0.08 -0.04 1.89 1.79 1gabA6 ILE 48 HG12 -1.22 -0.12 -0.05 -0.04 1.49 0.05 1gabA6 ILE 48 HG13 -2.57 -0.03 -0.07 -0.04 1.21 -1.50 1gabA6 ILE 48 HG23 -0.69 -0.02 -0.15 -0.04 0.93 0.02 1gabA6 ILE 48 HD13 -0.38 0.05 0.00 -0.04 0.88 0.51 1gabA6 LEU 49 H -0.11 0.27 -0.46 -0.55 8.37 7.53 1gabA6 LEU 49 HA 0.01 0.02 0.36 -0.75 4.35 3.99 1gabA6 LEU 49 HB2 -0.04 0.32 0.19 -0.04 1.64 2.08 1gabA6 LEU 49 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1gabA6 LEU 49 HG -0.02 -0.02 0.06 -0.04 1.64 1.61 1gabA6 LEU 49 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 1gabA6 LEU 49 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1gabA6 LYS 50 H -0.04 0.20 -0.32 -0.55 8.42 7.70 1gabA6 LYS 50 HA 0.00 0.24 0.91 -0.75 4.32 4.71 1gabA6 LYS 50 HB2 -0.00 0.01 0.01 -0.04 1.87 1.84 1gabA6 LYS 50 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.85 1gabA6 LYS 50 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.34 1gabA6 LYS 50 HG3 -0.01 -0.08 -0.41 -0.04 1.46 0.92 1gabA6 LYS 50 HD2 -0.03 0.06 0.07 -0.04 1.69 1.75 1gabA6 LYS 50 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1gabA6 LYS 50 HE2 -0.03 -0.02 0.07 -0.04 2.99 2.96 1gabA6 LYS 50 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1gabA6 ALA 51 H -0.02 0.16 -0.16 -0.55 8.40 7.83 1gabA6 ALA 51 HA 0.07 0.11 0.80 -0.75 4.34 4.57 1gabA6 ALA 51 HB3 0.03 -0.07 0.03 -0.04 1.41 1.36 1gabA6 HIS 52 H 0.11 0.37 -0.11 -0.55 8.41 8.23 1gabA6 HIS 52 HA 0.08 0.12 0.51 -0.75 4.63 4.59 1gabA6 HIS 52 HB2 0.26 -0.04 0.11 -0.04 3.26 3.55 1gabA6 HIS 52 HB3 0.15 -0.08 -0.28 -0.04 3.20 2.95 1gabA6 HIS 52 HD2 0.18 -0.02 0.04 -0.04 6.97 7.12 1gabA6 HIS 52 HE1 -0.01 -0.00 -0.10 -0.04 7.75 7.59 1gabA6 ALA 53 H -0.77 -0.01 0.04 -0.55 8.40 7.11 1gabA6 ALA 53 HA -0.54 -0.01 0.20 -0.75 4.34 3.24 1gabA6 ALA 53 HB3 -0.21 0.05 0.03 -0.04 1.41 1.25