============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 13 1.000 7.700 -22.407 -0.919 -99.200 -91.000 TYR 34 0.840 -11.307 -26.960 6.750 -99.200 -91.000 TYR 41 0.840 -9.170 -32.434 9.146 -99.200 -91.000 HIS 42 0.900 -10.241 -39.071 15.460 -99.200 -91.000 HIS 43 0.900 -3.576 -36.717 16.679 -99.200 -91.000 PHE 50 1.000 14.735 -24.485 8.959 -99.200 -91.000 HIS 51 0.900 15.846 -26.146 0.942 -99.200 -91.000 HIS 57 0.900 16.128 -27.355 -3.794 -99.200 -91.000 PHE 58 1.000 18.764 -22.582 -1.816 -99.200 -91.000 TYR 64 0.840 12.475 -19.790 -11.648 -99.200 -91.000 TRP 68 1.040 13.717 -25.335 -7.513 -99.200 -91.000 TRP6 68 1.020 11.700 -24.896 -8.601 -99.200 -91.000 HIS 71 0.900 13.436 -22.545 -2.410 -99.200 -91.000 PHE 81 1.000 4.172 -22.607 10.119 -99.200 -91.000 HIS 82 0.900 0.827 -14.663 4.740 -99.200 -91.000 PHE 94 1.000 5.853 -34.265 11.050 -99.200 -91.000 TYR 95 0.840 10.954 -27.555 11.223 -99.200 -91.000 TYR 99 0.840 22.804 -30.204 6.570 -99.200 -91.000 TYR 103 0.840 12.780 -33.291 -5.586 -99.200 -91.000 PHE 106 1.000 3.570 -39.031 3.738 -99.200 -91.000 TRP 119 1.040 3.883 -36.707 15.377 -99.200 -91.000 TRP6 119 1.020 1.536 -36.075 15.126 -99.200 -91.000 HIS 137 0.900 5.739 -27.232 -8.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gbcA1 MET 1 HA 0.00 0.02 0.13 -0.75 4.52 3.91 3gbcA1 MET 1 HB2 -0.10 0.09 0.07 -0.04 2.15 2.17 3gbcA1 MET 1 HB3 -0.36 -0.05 0.06 -0.04 2.03 1.64 3gbcA1 MET 1 HG2 -0.10 -0.02 -0.03 -0.04 2.63 2.45 3gbcA1 MET 1 HG3 -0.07 -0.04 -0.21 -0.04 2.56 2.19 3gbcA1 MET 1 HE3 -0.02 0.02 0.04 -0.04 2.10 2.10 3gbcA1 ARG 2 H -0.05 0.11 0.22 -0.55 8.46 8.19 3gbcA1 ARG 2 HA 0.10 0.45 1.25 -0.75 4.34 5.38 3gbcA1 ARG 2 HB2 0.03 -0.01 0.02 -0.04 1.90 1.91 3gbcA1 ARG 2 HB3 0.14 -0.06 0.18 -0.04 1.80 2.03 3gbcA1 ARG 2 HG2 0.39 -0.01 -0.16 -0.04 1.67 1.84 3gbcA1 ARG 2 HG3 0.16 0.04 -0.13 -0.04 1.67 1.69 3gbcA1 ARG 2 HD2 -0.06 0.09 -0.04 -0.04 3.22 3.17 3gbcA1 ARG 2 HD3 0.19 -0.08 -0.12 -0.04 3.22 3.18 3gbcA1 ALA 3 H 0.17 0.54 0.45 -0.55 8.40 9.01 3gbcA1 ALA 3 HA 0.23 0.18 1.04 -0.75 4.34 5.04 3gbcA1 ALA 3 HB3 0.19 -0.01 -0.05 -0.04 1.41 1.51 3gbcA1 LEU 4 H -0.30 0.46 0.33 -0.55 8.37 8.32 3gbcA1 LEU 4 HA -0.27 0.18 1.04 -0.75 4.35 4.55 3gbcA1 LEU 4 HB2 -1.79 -0.01 0.06 -0.04 1.64 -0.14 3gbcA1 LEU 4 HB3 -0.56 -0.01 0.17 -0.04 1.64 1.20 3gbcA1 LEU 4 HG -0.18 -0.03 -0.31 -0.04 1.64 1.08 3gbcA1 LEU 4 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.73 3gbcA1 LEU 4 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.72 3gbcA1 ILE 5 H -0.09 0.89 0.37 -0.55 8.25 8.88 3gbcA1 ILE 5 HA -0.12 0.24 1.10 -0.75 4.18 4.64 3gbcA1 ILE 5 HB -0.08 -0.07 0.18 -0.04 1.89 1.88 3gbcA1 ILE 5 HG12 -0.06 0.02 -0.31 -0.04 1.49 1.08 3gbcA1 ILE 5 HG13 -0.06 -0.01 -0.16 -0.04 1.21 0.94 3gbcA1 ILE 5 HG23 -0.18 -0.03 -0.29 -0.04 0.93 0.39 3gbcA1 ILE 5 HD13 -0.21 -0.00 -0.20 -0.04 0.88 0.43 3gbcA1 ILE 6 H -0.09 0.64 0.24 -0.55 8.25 8.49 3gbcA1 ILE 6 HA -0.05 0.08 0.69 -0.75 4.18 4.15 3gbcA1 ILE 6 HB -0.07 0.02 0.26 -0.04 1.89 2.05 3gbcA1 ILE 6 HG12 -0.05 -0.02 -0.13 -0.04 1.49 1.24 3gbcA1 ILE 6 HG13 -0.09 0.04 -0.08 -0.04 1.21 1.04 3gbcA1 ILE 6 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 3gbcA1 ILE 6 HD13 -0.10 0.01 -0.09 -0.04 0.88 0.66 3gbcA1 VAL 7 H -0.03 0.64 0.29 -0.55 8.24 8.59 3gbcA1 VAL 7 HA -0.03 -0.00 0.52 -0.75 4.13 3.87 3gbcA1 VAL 7 HB -0.03 0.06 0.20 -0.04 2.12 2.31 3gbcA1 VAL 7 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.63 3gbcA1 VAL 7 HG23 -0.05 0.03 -0.07 -0.04 0.95 0.81 3gbcA1 ASP 8 H 0.05 0.43 0.23 -0.55 8.40 8.56 3gbcA1 ASP 8 HA 0.12 0.06 0.29 -0.75 4.63 4.34 3gbcA1 ASP 8 HB2 -0.08 0.14 -0.52 -0.04 2.71 2.21 3gbcA1 ASP 8 HB3 -0.10 0.00 0.13 -0.04 2.70 2.68 3gbcA1 VAL 9 H 0.17 0.16 -0.14 -0.55 8.24 7.87 3gbcA1 VAL 9 HA 0.14 0.13 0.75 -0.75 4.13 4.40 3gbcA1 VAL 9 HB 0.14 0.04 0.14 -0.04 2.12 2.40 3gbcA1 VAL 9 HG13 0.09 -0.01 -0.03 -0.04 0.97 0.98 3gbcA1 VAL 9 HG23 0.03 -0.00 -0.17 -0.04 0.95 0.77 3gbcA1 GLN 10 H 0.30 0.34 -0.06 -0.55 8.47 8.49 3gbcA1 GLN 10 HA 0.15 0.24 0.86 -0.75 4.36 4.85 3gbcA1 GLN 10 HB2 0.05 -0.13 -0.06 -0.04 2.15 1.97 3gbcA1 GLN 10 HB3 -0.04 0.23 -0.06 -0.04 2.02 2.11 3gbcA1 GLN 10 HG2 -0.11 0.18 -0.33 -0.04 2.40 2.10 3gbcA1 GLN 10 HG3 0.13 -0.23 -0.48 -0.04 2.39 1.76 3gbcA1 GLN 10 HE21 0.02 0.50 0.15 -0.04 6.97 7.60 3gbcA1 GLN 10 HE22 -0.06 0.58 0.15 -0.04 7.69 8.32 3gbcA1 ASN 11 H 0.02 0.73 0.07 -0.55 8.53 8.81 3gbcA1 ASN 11 HA 0.11 -0.00 0.49 -0.75 4.76 4.60 3gbcA1 ASN 11 HB2 -0.04 0.11 0.04 -0.04 2.88 2.95 3gbcA1 ASN 11 HB3 -0.02 -0.08 -0.12 -0.04 2.79 2.54 3gbcA1 ASN 11 HD21 -0.05 0.03 -0.09 -0.04 7.03 6.88 3gbcA1 ASN 11 HD22 -0.04 0.35 -0.01 -0.04 7.74 8.01 3gbcA1 ASP 12 H -0.17 0.58 0.02 -0.55 8.40 8.28 3gbcA1 ASP 12 HA -0.11 -0.06 0.45 -0.75 4.63 4.16 3gbcA1 ASP 12 HB2 -0.35 0.22 0.13 -0.04 2.71 2.67 3gbcA1 ASP 12 HB3 -0.46 0.09 0.10 -0.04 2.70 2.38 3gbcA1 PHE 13 H 0.01 0.24 -0.86 -0.55 8.34 7.18 3gbcA1 PHE 13 HA -0.02 0.39 0.77 -0.75 4.62 5.01 3gbcA1 PHE 13 HB2 0.02 0.07 0.06 -0.04 3.15 3.25 3gbcA1 PHE 13 HB3 -0.01 -0.05 0.14 -0.04 3.06 3.09 3gbcA1 PHE 13 HD2 -0.05 0.15 0.03 -0.04 7.28 7.38 3gbcA1 PHE 13 HE2 -0.19 -0.03 -0.04 -0.04 7.38 7.07 3gbcA1 PHE 13 HZ -0.01 0.00 -0.09 -0.04 7.32 7.19 3gbcA1 CYS 14 H 0.11 0.38 -0.08 -0.55 8.50 8.36 3gbcA1 CYS 14 HA 0.08 0.14 0.96 -0.75 4.58 5.01 3gbcA1 CYS 14 HB2 0.21 0.14 0.05 -0.04 2.97 3.32 3gbcA1 CYS 14 HB3 0.07 -0.23 0.13 -0.04 2.97 2.90 3gbcA1 GLU 15 H 0.05 -0.04 0.16 -0.55 8.60 8.23 3gbcA1 GLU 15 HA 0.04 0.02 0.29 -0.75 4.29 3.90 3gbcA1 GLU 15 HB2 0.05 -0.04 0.20 -0.04 2.09 2.26 3gbcA1 GLU 15 HB3 0.04 0.11 0.01 -0.04 1.99 2.11 3gbcA1 GLU 15 HG2 0.02 0.09 0.06 -0.04 2.34 2.47 3gbcA1 GLU 15 HG3 0.03 0.06 -0.00 -0.04 2.34 2.38 3gbcA1 GLY 16 H 0.04 0.14 0.16 -0.55 8.43 8.22 3gbcA1 GLY 16 HA2 0.02 -0.00 0.39 -0.51 4.01 3.91 3gbcA1 GLY 16 HA3 0.03 0.17 0.83 -0.51 4.01 4.53 3gbcA1 GLY 17 H 0.04 0.53 -0.06 -0.55 8.43 8.39 3gbcA1 GLY 17 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 3gbcA1 GLY 17 HA3 -0.01 0.09 0.29 -0.51 4.01 3.88 3gbcA1 SER 18 H -0.04 0.03 0.20 -0.55 8.46 8.10 3gbcA1 SER 18 HA 0.01 0.14 0.54 -0.75 4.49 4.42 3gbcA1 SER 18 HB2 -0.02 0.02 0.14 -0.04 3.95 4.05 3gbcA1 SER 18 HB3 -0.04 -0.08 0.18 -0.04 3.93 3.95 3gbcA1 LEU 19 H -0.02 0.37 -0.15 -0.55 8.37 8.03 3gbcA1 LEU 19 HA 0.12 0.17 0.82 -0.75 4.35 4.71 3gbcA1 LEU 19 HB2 -0.05 0.01 0.09 -0.04 1.64 1.64 3gbcA1 LEU 19 HB3 0.25 -0.09 0.23 -0.04 1.64 2.00 3gbcA1 LEU 19 HG -0.03 -0.07 0.02 -0.04 1.64 1.51 3gbcA1 LEU 19 HD13 0.20 0.05 0.04 -0.04 0.93 1.18 3gbcA1 LEU 19 HD23 -0.42 -0.01 -0.10 -0.04 0.89 0.31 3gbcA1 ALA 20 H 0.08 0.25 -0.35 -0.55 8.40 7.83 3gbcA1 ALA 20 HA 0.08 0.04 -0.21 -0.75 4.34 3.49 3gbcA1 ALA 20 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 3gbcA1 VAL 21 H 0.09 0.38 -0.08 -0.55 8.24 8.08 3gbcA1 VAL 21 HA 0.05 0.18 0.92 -0.75 4.13 4.52 3gbcA1 VAL 21 HB 0.04 0.03 0.21 -0.04 2.12 2.36 3gbcA1 VAL 21 HG13 0.02 0.03 -0.32 -0.04 0.97 0.65 3gbcA1 VAL 21 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 3gbcA1 THR 22 H 0.03 0.25 0.02 -0.55 8.28 8.02 3gbcA1 THR 22 HA 0.02 -0.08 0.52 -0.75 4.39 4.10 3gbcA1 THR 22 HB 0.02 0.08 0.13 -0.04 4.32 4.50 3gbcA1 THR 22 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.09 3gbcA1 GLY 23 H 0.00 0.05 0.23 -0.55 8.43 8.17 3gbcA1 GLY 23 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.85 3gbcA1 GLY 23 HA3 -0.00 0.27 0.78 -0.51 4.01 4.54 3gbcA1 GLY 24 H 0.00 0.64 -0.11 -0.55 8.43 8.42 3gbcA1 GLY 24 HA2 -0.01 0.09 0.40 -0.51 4.01 3.98 3gbcA1 GLY 24 HA3 0.00 0.08 0.46 -0.51 4.01 4.04 3gbcA1 ALA 25 H -0.06 0.02 0.01 -0.55 8.40 7.83 3gbcA1 ALA 25 HA -0.56 0.10 0.22 -0.75 4.34 3.35 3gbcA1 ALA 25 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 3gbcA1 ALA 26 H -0.06 0.01 -0.19 -0.55 8.40 7.62 3gbcA1 ALA 26 HA -0.04 0.06 0.44 -0.75 4.34 4.05 3gbcA1 ALA 26 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 3gbcA1 LEU 27 H -0.06 0.48 -0.32 -0.55 8.37 7.93 3gbcA1 LEU 27 HA -0.03 0.05 0.32 -0.75 4.35 3.94 3gbcA1 LEU 27 HB2 -0.03 0.04 -0.02 -0.04 1.64 1.59 3gbcA1 LEU 27 HB3 -0.04 0.20 0.13 -0.04 1.64 1.90 3gbcA1 LEU 27 HG -0.02 -0.03 -0.32 -0.04 1.64 1.23 3gbcA1 LEU 27 HD13 -0.03 0.06 -0.12 -0.04 0.93 0.79 3gbcA1 LEU 27 HD23 -0.02 -0.03 -0.26 -0.04 0.89 0.54 3gbcA1 ALA 28 H -0.11 0.37 -0.20 -0.55 8.40 7.92 3gbcA1 ALA 28 HA -0.02 0.04 0.34 -0.75 4.34 3.95 3gbcA1 ALA 28 HB3 -0.09 0.05 -0.04 -0.04 1.41 1.28 3gbcA1 ARG 29 H -0.04 0.35 -0.20 -0.55 8.46 8.02 3gbcA1 ARG 29 HA 0.02 -0.08 0.61 -0.75 4.34 4.13 3gbcA1 ARG 29 HB2 0.02 0.00 0.12 -0.04 1.90 2.00 3gbcA1 ARG 29 HB3 0.02 -0.07 0.08 -0.04 1.80 1.79 3gbcA1 ARG 29 HG2 -0.01 -0.00 0.07 -0.04 1.67 1.69 3gbcA1 ARG 29 HG3 0.00 0.16 -0.26 -0.04 1.67 1.52 3gbcA1 ARG 29 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 3gbcA1 ARG 29 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3gbcA1 ALA 30 H -0.01 0.27 -0.14 -0.55 8.40 7.98 3gbcA1 ALA 30 HA 0.02 0.08 0.71 -0.75 4.34 4.39 3gbcA1 ALA 30 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 3gbcA1 ILE 31 H 0.01 0.32 -0.23 -0.55 8.25 7.80 3gbcA1 ILE 31 HA 0.08 -0.01 0.49 -0.75 4.18 3.99 3gbcA1 ILE 31 HB 0.01 0.13 0.17 -0.04 1.89 2.15 3gbcA1 ILE 31 HG12 0.00 -0.07 0.03 -0.04 1.49 1.41 3gbcA1 ILE 31 HG13 -0.01 0.05 0.02 -0.04 1.21 1.23 3gbcA1 ILE 31 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.74 3gbcA1 ILE 31 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 3gbcA1 SER 32 H 0.02 0.26 0.09 -0.55 8.46 8.29 3gbcA1 SER 32 HA 0.02 0.02 0.67 -0.75 4.49 4.44 3gbcA1 SER 32 HB2 0.02 0.14 0.12 -0.04 3.95 4.19 3gbcA1 SER 32 HB3 0.01 -0.03 0.14 -0.04 3.93 4.00 3gbcA1 ASP 33 H 0.02 -0.03 0.27 -0.55 8.40 8.10 3gbcA1 ASP 33 HA 0.02 -0.20 0.48 -0.75 4.63 4.18 3gbcA1 ASP 33 HB2 0.03 -0.09 0.13 -0.04 2.71 2.74 3gbcA1 ASP 33 HB3 0.02 -0.13 -0.22 -0.04 2.70 2.33 3gbcA1 TYR 34 H 0.17 0.55 -0.32 -0.55 8.29 8.14 3gbcA1 TYR 34 HA 0.02 -0.03 0.25 -0.75 4.56 4.05 3gbcA1 TYR 34 HB2 0.02 0.06 0.19 -0.04 3.06 3.29 3gbcA1 TYR 34 HB3 0.02 0.27 0.13 -0.04 2.98 3.36 3gbcA1 TYR 34 HD2 0.04 0.05 0.03 -0.04 7.15 7.23 3gbcA1 TYR 34 HE2 0.13 -0.01 -0.06 -0.04 6.85 6.87 3gbcA1 LEU 35 H -0.80 0.23 0.18 -0.55 8.37 7.44 3gbcA1 LEU 35 HA -0.15 -0.05 0.41 -0.75 4.35 3.81 3gbcA1 LEU 35 HB2 0.00 0.31 0.31 -0.04 1.64 2.22 3gbcA1 LEU 35 HB3 -0.03 -0.08 0.02 -0.04 1.64 1.51 3gbcA1 LEU 35 HG 0.06 0.15 -0.21 -0.04 1.64 1.60 3gbcA1 LEU 35 HD13 -0.03 -0.05 -0.11 -0.04 0.93 0.71 3gbcA1 LEU 35 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 3gbcA1 ALA 36 H -0.02 0.88 -0.53 -0.55 8.40 8.19 3gbcA1 ALA 36 HA -0.03 0.12 0.75 -0.75 4.34 4.42 3gbcA1 ALA 36 HB3 -0.00 -0.02 0.14 -0.04 1.41 1.49 3gbcA1 GLU 37 H -0.06 0.04 -0.42 -0.55 8.60 7.61 3gbcA1 GLU 37 HA -0.02 0.23 1.01 -0.75 4.29 4.76 3gbcA1 GLU 37 HB2 0.03 -0.31 0.16 -0.04 2.09 1.93 3gbcA1 GLU 37 HB3 0.01 -0.03 0.04 -0.04 1.99 1.98 3gbcA1 GLU 37 HG2 0.05 0.47 0.39 -0.04 2.34 3.21 3gbcA1 GLU 37 HG3 0.06 -0.13 0.14 -0.04 2.34 2.37 3gbcA1 ALA 38 H -0.02 0.06 0.07 -0.55 8.40 7.97 3gbcA1 ALA 38 HA -0.12 0.20 0.15 -0.75 4.34 3.82 3gbcA1 ALA 38 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 3gbcA1 ALA 39 H -0.41 0.21 0.10 -0.55 8.40 7.76 3gbcA1 ALA 39 HA 0.01 0.11 0.07 -0.75 4.34 3.78 3gbcA1 ALA 39 HB3 -0.10 0.08 -0.30 -0.04 1.41 1.06 3gbcA1 ASP 40 H -0.09 0.17 0.04 -0.55 8.40 7.98 3gbcA1 ASP 40 HA -0.08 0.04 0.24 -0.75 4.63 4.08 3gbcA1 ASP 40 HB2 -0.21 0.12 -0.09 -0.04 2.71 2.49 3gbcA1 ASP 40 HB3 -0.22 0.01 0.36 -0.04 2.70 2.80 3gbcA1 TYR 41 H 0.04 0.13 -0.07 -0.55 8.29 7.84 3gbcA1 TYR 41 HA 0.09 0.24 0.70 -0.75 4.56 4.84 3gbcA1 TYR 41 HB2 -0.01 -0.07 -0.09 -0.04 3.06 2.86 3gbcA1 TYR 41 HB3 0.05 0.06 -0.17 -0.04 2.98 2.89 3gbcA1 TYR 41 HD2 0.01 -0.01 -0.26 -0.04 7.15 6.86 3gbcA1 TYR 41 HE2 0.13 -0.04 -0.14 -0.04 6.85 6.76 3gbcA1 HIS 42 H 0.38 0.18 0.28 -0.55 8.41 8.71 3gbcA1 HIS 42 HA -0.11 -0.00 0.49 -0.75 4.63 4.26 3gbcA1 HIS 42 HB2 0.06 -0.04 0.30 -0.04 3.26 3.54 3gbcA1 HIS 42 HB3 -0.09 0.10 0.12 -0.04 3.20 3.29 3gbcA1 HIS 42 HD2 -0.00 -0.03 0.01 -0.04 6.97 6.90 3gbcA1 HIS 42 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 3gbcA1 HIS 43 H 0.23 0.30 0.05 -0.55 8.41 8.45 3gbcA1 HIS 43 HA 0.17 0.14 0.63 -0.75 4.63 4.82 3gbcA1 HIS 43 HB2 0.33 -0.04 -0.07 -0.04 3.26 3.44 3gbcA1 HIS 43 HB3 0.48 -0.05 -0.06 -0.04 3.20 3.53 3gbcA1 HIS 43 HD2 0.15 0.02 -0.19 -0.04 6.97 6.90 3gbcA1 HIS 43 HE1 -0.02 -0.05 0.03 -0.04 7.75 7.67 3gbcA1 VAL 44 H 0.19 0.25 0.21 -0.55 8.24 8.35 3gbcA1 VAL 44 HA -0.05 0.23 1.00 -0.75 4.13 4.56 3gbcA1 VAL 44 HB 0.01 0.23 0.20 -0.04 2.12 2.52 3gbcA1 VAL 44 HG13 -0.08 -0.04 -0.17 -0.04 0.97 0.64 3gbcA1 VAL 44 HG23 -0.05 -0.02 -0.15 -0.04 0.95 0.69 3gbcA1 VAL 45 H -0.10 0.56 0.36 -0.55 8.24 8.52 3gbcA1 VAL 45 HA -0.16 0.05 1.09 -0.75 4.13 4.36 3gbcA1 VAL 45 HB -0.10 0.14 0.16 -0.04 2.12 2.28 3gbcA1 VAL 45 HG13 -0.69 -0.03 -0.19 -0.04 0.97 0.02 3gbcA1 VAL 45 HG23 -0.22 0.00 -0.12 -0.04 0.95 0.58 3gbcA1 ALA 46 H -0.07 0.66 0.42 -0.55 8.40 8.87 3gbcA1 ALA 46 HA -0.05 0.14 0.95 -0.75 4.34 4.62 3gbcA1 ALA 46 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3gbcA1 THR 47 H -0.03 0.36 0.29 -0.55 8.28 8.35 3gbcA1 THR 47 HA -0.05 0.28 1.04 -0.75 4.39 4.90 3gbcA1 THR 47 HB -0.05 0.08 0.14 -0.04 4.32 4.44 3gbcA1 THR 47 HG23 -0.15 -0.02 -0.04 -0.04 1.22 0.97 3gbcA1 LYS 48 H -0.12 0.70 0.25 -0.55 8.42 8.70 3gbcA1 LYS 48 HA -0.00 -0.02 0.54 -0.75 4.32 4.09 3gbcA1 LYS 48 HB2 -0.34 -0.07 -0.08 -0.04 1.87 1.34 3gbcA1 LYS 48 HB3 -0.05 0.28 -0.09 -0.04 1.79 1.89 3gbcA1 LYS 48 HG2 -0.33 0.01 -0.04 -0.04 1.46 1.06 3gbcA1 LYS 48 HG3 -0.42 -0.08 -0.36 -0.04 1.46 0.56 3gbcA1 LYS 48 HD2 -0.47 -0.07 -0.12 -0.04 1.69 0.99 3gbcA1 LYS 48 HD3 -0.17 0.16 -0.04 -0.04 1.68 1.59 3gbcA1 LYS 48 HE2 -0.82 0.11 -0.03 -0.04 2.99 2.20 3gbcA1 LYS 48 HE3 -2.29 -0.04 -0.06 -0.04 2.99 0.56 3gbcA1 ASP 49 H 0.11 0.06 0.05 -0.55 8.40 8.07 3gbcA1 ASP 49 HA -0.06 0.07 0.68 -0.75 4.63 4.57 3gbcA1 ASP 49 HB2 0.29 -0.06 0.08 -0.04 2.71 2.99 3gbcA1 ASP 49 HB3 0.07 0.03 -0.11 -0.04 2.70 2.64 3gbcA1 PHE 50 H -0.29 0.37 0.08 -0.55 8.34 7.94 3gbcA1 PHE 50 HA -0.15 0.17 0.67 -0.75 4.62 4.56 3gbcA1 PHE 50 HB2 0.08 0.03 -0.43 -0.04 3.15 2.79 3gbcA1 PHE 50 HB3 -0.00 -0.05 0.03 -0.04 3.06 2.99 3gbcA1 PHE 50 HD2 -0.05 0.02 -0.13 -0.04 7.28 7.08 3gbcA1 PHE 50 HE2 -0.09 -0.02 -0.09 -0.04 7.38 7.13 3gbcA1 PHE 50 HZ -0.10 -0.04 -0.04 -0.04 7.32 7.09 3gbcA1 HIS 51 H -0.36 0.58 0.24 -0.55 8.41 8.33 3gbcA1 HIS 51 HA -0.21 0.38 0.62 -0.75 4.63 4.67 3gbcA1 HIS 51 HB2 -0.05 0.04 0.02 -0.04 3.26 3.24 3gbcA1 HIS 51 HB3 -0.28 -0.05 -0.08 -0.04 3.20 2.75 3gbcA1 HIS 51 HD2 -0.22 0.13 -0.14 -0.04 6.97 6.70 3gbcA1 HIS 51 HE1 -0.38 -0.15 0.13 -0.04 7.75 7.31 3gbcA1 ILE 52 H -0.24 0.85 0.40 -0.55 8.25 8.71 3gbcA1 ILE 52 HA -0.20 0.11 1.06 -0.75 4.18 4.40 3gbcA1 ILE 52 HB -0.74 0.01 0.15 -0.04 1.89 1.27 3gbcA1 ILE 52 HG12 -0.16 0.00 -0.07 -0.04 1.49 1.23 3gbcA1 ILE 52 HG13 -0.18 -0.00 -0.24 -0.04 1.21 0.74 3gbcA1 ILE 52 HG23 -0.17 -0.00 -0.11 -0.04 0.93 0.61 3gbcA1 ILE 52 HD13 -0.10 -0.01 -0.05 -0.04 0.88 0.68 3gbcA1 ASP 53 H -0.45 0.25 0.19 -0.55 8.40 7.85 3gbcA1 ASP 53 HA -0.12 0.14 0.16 -0.75 4.63 4.06 3gbcA1 ASP 53 HB2 0.01 0.06 0.15 -0.04 2.71 2.88 3gbcA1 ASP 53 HB3 0.11 -0.02 0.24 -0.04 2.70 3.00 3gbcA1 PRO 54 HA -0.15 0.15 0.10 -0.51 4.44 4.03 3gbcA1 PRO 54 HB2 -0.53 -0.11 -0.18 -0.04 2.28 1.42 3gbcA1 PRO 54 HB3 -0.51 0.20 -0.23 -0.04 2.02 1.43 3gbcA1 PRO 54 HG2 -1.17 0.09 -0.30 -0.04 2.03 0.61 3gbcA1 PRO 54 HG3 -1.88 0.06 -0.16 -0.04 2.03 0.01 3gbcA1 PRO 54 HD2 -0.36 0.13 -0.03 -0.04 3.68 3.38 3gbcA1 PRO 54 HD3 -0.36 0.11 -0.22 -0.04 3.65 3.14 3gbcA1 GLY 55 H -0.13 0.09 -0.18 -0.55 8.43 7.67 3gbcA1 GLY 55 HA2 -0.03 0.05 0.28 -0.51 4.01 3.80 3gbcA1 GLY 55 HA3 -0.03 0.03 0.04 -0.51 4.01 3.54 3gbcA1 ASP 56 H 0.01 0.10 0.19 -0.55 8.40 8.15 3gbcA1 ASP 56 HA 0.03 0.13 0.49 -0.75 4.63 4.53 3gbcA1 ASP 56 HB2 0.06 0.04 -0.03 -0.04 2.71 2.74 3gbcA1 ASP 56 HB3 0.03 0.00 0.12 -0.04 2.70 2.81 3gbcA1 HIS 57 H 0.05 0.28 -0.23 -0.55 8.41 7.97 3gbcA1 HIS 57 HA 0.13 0.14 0.56 -0.75 4.63 4.71 3gbcA1 HIS 57 HB2 -0.15 -0.11 0.10 -0.04 3.26 3.06 3gbcA1 HIS 57 HB3 -0.52 0.04 -0.18 -0.04 3.20 2.50 3gbcA1 HIS 57 HD2 -0.95 0.03 -0.19 -0.04 6.97 5.81 3gbcA1 HIS 57 HE1 0.01 0.05 -0.08 -0.04 7.75 7.69 3gbcA1 PHE 58 H 0.06 0.47 -0.27 -0.55 8.34 8.04 3gbcA1 PHE 58 HA -0.03 0.31 0.80 -0.75 4.62 4.95 3gbcA1 PHE 58 HB2 -0.03 0.08 -0.00 -0.04 3.15 3.15 3gbcA1 PHE 58 HB3 -0.03 -0.02 -0.09 -0.04 3.06 2.88 3gbcA1 PHE 58 HD2 -0.08 0.11 -0.22 -0.04 7.28 7.04 3gbcA1 PHE 58 HE2 -0.38 0.03 -0.11 -0.04 7.38 6.88 3gbcA1 PHE 58 HZ -0.22 0.20 -0.06 -0.04 7.32 7.20 3gbcA1 SER 59 H 0.06 0.62 0.18 -0.55 8.46 8.77 3gbcA1 SER 59 HA 0.04 0.11 0.58 -0.75 4.49 4.48 3gbcA1 SER 59 HB2 -0.01 0.16 -0.22 -0.04 3.95 3.84 3gbcA1 SER 59 HB3 -0.05 -0.07 -0.29 -0.04 3.93 3.48 3gbcA1 GLY 60 H 0.01 0.15 0.10 -0.55 8.43 8.14 3gbcA1 GLY 60 HA2 -0.02 0.13 0.62 -0.51 4.01 4.24 3gbcA1 GLY 60 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 3gbcA1 THR 61 H -0.01 -0.01 -0.24 -0.55 8.28 7.47 3gbcA1 THR 61 HA 0.00 0.20 0.63 -0.75 4.39 4.47 3gbcA1 THR 61 HB -0.00 0.05 0.06 -0.04 4.32 4.39 3gbcA1 THR 61 HG23 -0.00 -0.00 -0.18 -0.04 1.22 0.99 3gbcA1 PRO 62 HA -0.15 -0.06 -0.06 -0.51 4.44 3.66 3gbcA1 PRO 62 HB2 -0.60 -0.05 -0.20 -0.04 2.28 1.38 3gbcA1 PRO 62 HB3 -0.22 0.03 -0.43 -0.04 2.02 1.36 3gbcA1 PRO 62 HG2 0.04 0.02 -0.00 -0.04 2.03 2.04 3gbcA1 PRO 62 HG3 -0.12 0.08 -0.06 -0.04 2.03 1.89 3gbcA1 PRO 62 HD2 0.01 0.18 -0.11 -0.04 3.68 3.73 3gbcA1 PRO 62 HD3 -0.04 0.26 -0.51 -0.04 3.65 3.32 3gbcA1 ASP 63 H -0.24 0.04 0.14 -0.55 8.40 7.79 3gbcA1 ASP 63 HA 0.00 0.34 1.05 -0.75 4.63 5.26 3gbcA1 ASP 63 HB2 -0.08 0.06 0.21 -0.04 2.71 2.86 3gbcA1 ASP 63 HB3 -0.09 0.10 0.10 -0.04 2.70 2.78 3gbcA1 TYR 64 H -0.65 0.18 -0.21 -0.55 8.29 7.06 3gbcA1 TYR 64 HA -1.55 0.08 0.30 -0.75 4.56 2.64 3gbcA1 TYR 64 HB2 -0.14 0.04 0.00 -0.04 3.06 2.92 3gbcA1 TYR 64 HB3 -0.05 -0.04 0.21 -0.04 2.98 3.07 3gbcA1 TYR 64 HD2 0.07 -0.04 -0.13 -0.04 7.15 7.01 3gbcA1 TYR 64 HE2 0.04 0.07 0.01 -0.04 6.85 6.93 3gbcA1 SER 65 H -0.54 -0.27 -0.81 -0.55 8.46 6.29 3gbcA1 SER 65 HA -0.11 0.17 0.56 -0.75 4.49 4.36 3gbcA1 SER 65 HB2 -0.05 0.10 0.05 -0.04 3.95 4.00 3gbcA1 SER 65 HB3 -0.10 -0.08 0.09 -0.04 3.93 3.80 3gbcA1 SER 66 H -0.29 -0.02 0.10 -0.55 8.46 7.70 3gbcA1 SER 66 HA 0.18 0.25 0.76 -0.75 4.49 4.93 3gbcA1 SER 66 HB2 0.10 0.01 0.11 -0.04 3.95 4.13 3gbcA1 SER 66 HB3 0.04 0.03 -0.06 -0.04 3.93 3.90 3gbcA1 SER 67 H -0.73 0.05 0.05 -0.55 8.46 7.28 3gbcA1 SER 67 HA -0.11 0.36 0.64 -0.75 4.49 4.62 3gbcA1 SER 67 HB2 -0.07 0.19 -0.12 -0.04 3.95 3.91 3gbcA1 SER 67 HB3 -0.10 0.03 -0.24 -0.04 3.93 3.58 3gbcA1 TRP 68 H 0.10 0.65 0.13 -0.55 7.97 8.29 3gbcA1 TRP 68 HA -0.39 0.07 0.75 -0.75 4.62 4.30 3gbcA1 TRP 68 HB2 0.04 0.09 -0.02 -0.04 3.23 3.30 3gbcA1 TRP 68 HB3 -0.18 0.07 0.04 -0.04 3.23 3.11 3gbcA1 TRP 68 HD1 -0.53 0.22 -0.22 -0.04 7.22 6.65 3gbcA1 TRP 68 HE1 0.15 0.05 -0.38 -0.04 10.20 9.98 3gbcA1 TRP 68 HE3 -0.22 0.06 0.02 -0.04 7.59 7.41 3gbcA1 TRP 68 HZ2 0.11 0.09 -0.20 -0.04 7.44 7.39 3gbcA1 TRP 68 HZ3 0.09 -0.00 0.01 -0.04 7.13 7.19 3gbcA1 TRP 68 HH2 -0.03 0.01 -0.08 -0.04 7.19 7.05 3gbcA1 PRO 69 HA -0.10 0.21 0.76 -0.51 4.44 4.81 3gbcA1 PRO 69 HB2 -0.05 0.08 0.02 -0.04 2.28 2.29 3gbcA1 PRO 69 HB3 -0.03 0.02 0.16 -0.04 2.02 2.12 3gbcA1 PRO 69 HG2 0.03 0.02 -0.04 -0.04 2.03 2.00 3gbcA1 PRO 69 HG3 0.07 0.09 0.11 -0.04 2.03 2.25 3gbcA1 PRO 69 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 3gbcA1 PRO 69 HD3 -0.56 0.08 0.16 -0.04 3.65 3.29 3gbcA1 PRO 70 HA -2.06 0.02 0.39 -0.51 4.44 2.28 3gbcA1 PRO 70 HB2 -0.33 -0.02 0.06 -0.04 2.28 1.95 3gbcA1 PRO 70 HB3 -0.62 0.03 0.01 -0.04 2.02 1.40 3gbcA1 PRO 70 HG2 -0.23 0.03 0.05 -0.04 2.03 1.83 3gbcA1 PRO 70 HG3 -0.50 0.03 0.04 -0.04 2.03 1.56 3gbcA1 PRO 70 HD2 -0.18 0.09 0.21 -0.04 3.68 3.76 3gbcA1 PRO 70 HD3 -0.21 0.19 0.21 -0.04 3.65 3.80 3gbcA1 HIS 71 H -0.67 0.25 0.14 -0.55 8.41 7.59 3gbcA1 HIS 71 HA -0.19 0.05 0.60 -0.75 4.63 4.34 3gbcA1 HIS 71 HB2 -0.30 -0.10 0.01 -0.04 3.26 2.84 3gbcA1 HIS 71 HB3 -0.14 0.13 -0.11 -0.04 3.20 3.04 3gbcA1 HIS 71 HD2 0.09 -0.05 -0.21 -0.04 6.97 6.75 3gbcA1 HIS 71 HE1 -0.01 0.05 -0.12 -0.04 7.75 7.63 3gbcA1 CYS 72 H -0.12 0.06 0.00 -0.55 8.50 7.89 3gbcA1 CYS 72 HA -0.14 -0.05 -0.03 -0.75 4.58 3.61 3gbcA1 CYS 72 HB2 -0.08 0.05 -0.35 -0.04 2.97 2.55 3gbcA1 CYS 72 HB3 -0.11 0.26 -0.07 -0.04 2.97 3.01 3gbcA1 VAL 73 H -0.12 -0.07 -0.38 -0.55 8.24 7.12 3gbcA1 VAL 73 HA -0.11 0.25 0.67 -0.75 4.13 4.20 3gbcA1 VAL 73 HB -0.10 -0.12 -0.05 -0.04 2.12 1.81 3gbcA1 VAL 73 HG13 -0.06 0.07 -0.09 -0.04 0.97 0.86 3gbcA1 VAL 73 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.67 3gbcA1 SER 74 H -0.32 0.52 0.29 -0.55 8.46 8.40 3gbcA1 SER 74 HA -0.65 -0.01 0.25 -0.75 4.49 3.32 3gbcA1 SER 74 HB2 -0.19 -0.03 -0.01 -0.04 3.95 3.68 3gbcA1 SER 74 HB3 -0.84 0.06 -0.00 -0.04 3.93 3.11 3gbcA1 GLY 75 H -0.04 0.12 0.16 -0.55 8.43 8.13 3gbcA1 GLY 75 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.83 3gbcA1 GLY 75 HA3 -0.03 0.11 0.56 -0.51 4.01 4.14 3gbcA1 THR 76 H -0.10 0.49 -0.27 -0.55 8.28 7.85 3gbcA1 THR 76 HA -0.04 0.30 0.68 -0.75 4.39 4.57 3gbcA1 THR 76 HB -0.06 -0.02 0.14 -0.04 4.32 4.34 3gbcA1 THR 76 HG23 -0.07 0.05 -0.18 -0.04 1.22 0.98 3gbcA1 PRO 77 HA -0.03 0.15 0.57 -0.51 4.44 4.62 3gbcA1 PRO 77 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.19 3gbcA1 PRO 77 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 3gbcA1 PRO 77 HG2 -0.03 0.06 0.06 -0.04 2.03 2.08 3gbcA1 PRO 77 HG3 -0.03 0.09 0.05 -0.04 2.03 2.11 3gbcA1 PRO 77 HD2 -0.05 0.05 0.19 -0.04 3.68 3.84 3gbcA1 PRO 77 HD3 -0.04 0.24 0.18 -0.04 3.65 3.99 3gbcA1 GLY 78 H -0.06 0.18 -0.10 -0.55 8.43 7.90 3gbcA1 GLY 78 HA2 -0.09 -0.03 0.38 -0.51 4.01 3.77 3gbcA1 GLY 78 HA3 -0.10 -0.03 0.25 -0.51 4.01 3.62 3gbcA1 ALA 79 H -0.07 0.37 -0.60 -0.55 8.40 7.55 3gbcA1 ALA 79 HA -0.09 0.04 0.15 -0.75 4.34 3.68 3gbcA1 ALA 79 HB3 -0.05 0.02 -0.14 -0.04 1.41 1.19 3gbcA1 ASP 80 H -0.06 0.34 -0.25 -0.55 8.40 7.88 3gbcA1 ASP 80 HA -0.18 0.08 0.42 -0.75 4.63 4.20 3gbcA1 ASP 80 HB2 -0.03 0.08 0.07 -0.04 2.71 2.79 3gbcA1 ASP 80 HB3 -0.02 0.09 0.05 -0.04 2.70 2.78 3gbcA1 PHE 81 H -0.32 0.08 0.13 -0.55 8.34 7.68 3gbcA1 PHE 81 HA 0.04 0.12 0.64 -0.75 4.62 4.67 3gbcA1 PHE 81 HB2 0.01 -0.05 0.08 -0.04 3.15 3.15 3gbcA1 PHE 81 HB3 0.03 0.21 0.04 -0.04 3.06 3.29 3gbcA1 PHE 81 HD2 0.00 0.07 0.02 -0.04 7.28 7.34 3gbcA1 PHE 81 HE2 -0.06 -0.01 -0.04 -0.04 7.38 7.23 3gbcA1 PHE 81 HZ -0.13 -0.05 -0.10 -0.04 7.32 6.99 3gbcA1 HIS 82 H 0.30 0.38 0.18 -0.55 8.41 8.73 3gbcA1 HIS 82 HA 0.07 0.04 0.44 -0.75 4.63 4.43 3gbcA1 HIS 82 HB2 0.08 -0.03 -0.22 -0.04 3.26 3.05 3gbcA1 HIS 82 HB3 0.08 0.01 -0.08 -0.04 3.20 3.17 3gbcA1 HIS 82 HD2 0.04 -0.01 -0.04 -0.04 6.97 6.92 3gbcA1 HIS 82 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 3gbcA1 PRO 83 HA 0.01 0.19 0.25 -0.51 4.44 4.38 3gbcA1 PRO 83 HB2 -0.06 -0.04 -0.02 -0.04 2.28 2.12 3gbcA1 PRO 83 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 3gbcA1 PRO 83 HG2 -0.33 -0.04 0.09 -0.04 2.03 1.71 3gbcA1 PRO 83 HG3 -0.16 0.03 0.06 -0.04 2.03 1.92 3gbcA1 PRO 83 HD2 -0.99 -0.02 0.21 -0.04 3.68 2.84 3gbcA1 PRO 83 HD3 -0.21 0.30 0.14 -0.04 3.65 3.84 3gbcA1 SER 84 H 0.39 -0.07 -0.20 -0.55 8.46 8.03 3gbcA1 SER 84 HA 0.09 0.05 0.46 -0.75 4.49 4.34 3gbcA1 SER 84 HB2 0.15 -0.04 -0.13 -0.04 3.95 3.89 3gbcA1 SER 84 HB3 0.07 -0.08 0.01 -0.04 3.93 3.88 3gbcA1 LEU 85 H 0.04 0.03 -0.12 -0.55 8.37 7.77 3gbcA1 LEU 85 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 3gbcA1 LEU 85 HB2 0.05 -0.22 -0.42 -0.04 1.64 1.00 3gbcA1 LEU 85 HB3 0.02 0.46 0.16 -0.04 1.64 2.25 3gbcA1 LEU 85 HG -0.18 0.05 -0.24 -0.04 1.64 1.23 3gbcA1 LEU 85 HD13 -0.07 -0.03 0.01 -0.04 0.93 0.80 3gbcA1 LEU 85 HD23 -0.22 -0.04 -0.02 -0.04 0.89 0.58 3gbcA1 ASP 86 H -0.01 -0.00 0.09 -0.55 8.40 7.93 3gbcA1 ASP 86 HA -0.03 0.05 0.75 -0.75 4.63 4.65 3gbcA1 ASP 86 HB2 -0.03 0.00 0.07 -0.04 2.71 2.72 3gbcA1 ASP 86 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.66 3gbcA1 THR 87 H -0.05 0.05 0.20 -0.55 8.28 7.93 3gbcA1 THR 87 HA -0.20 0.15 0.56 -0.75 4.39 4.14 3gbcA1 THR 87 HB -0.17 0.10 0.00 -0.04 4.32 4.21 3gbcA1 THR 87 HG23 -0.01 -0.01 0.10 -0.04 1.22 1.26 3gbcA1 SER 88 H -0.03 0.05 0.10 -0.55 8.46 8.03 3gbcA1 SER 88 HA -0.01 0.06 0.45 -0.75 4.49 4.24 3gbcA1 SER 88 HB2 -0.02 -0.12 0.02 -0.04 3.95 3.78 3gbcA1 SER 88 HB3 -0.02 0.09 -0.13 -0.04 3.93 3.84 3gbcA1 ALA 89 H -0.05 0.02 -0.75 -0.55 8.40 7.07 3gbcA1 ALA 89 HA -0.01 0.07 -0.13 -0.75 4.34 3.52 3gbcA1 ALA 89 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.30 3gbcA1 ILE 90 H -0.05 0.70 -0.29 -0.55 8.25 8.06 3gbcA1 ILE 90 HA -0.05 0.06 0.18 -0.75 4.18 3.62 3gbcA1 ILE 90 HB -0.11 0.10 0.09 -0.04 1.89 1.92 3gbcA1 ILE 90 HG12 -0.15 -0.02 -0.22 -0.04 1.49 1.06 3gbcA1 ILE 90 HG13 -0.14 -0.07 -0.11 -0.04 1.21 0.86 3gbcA1 ILE 90 HG23 -0.10 -0.05 -0.32 -0.04 0.93 0.42 3gbcA1 ILE 90 HD13 -0.40 -0.02 -0.05 -0.04 0.88 0.37 3gbcA1 GLU 91 H -0.02 0.96 0.55 -0.55 8.60 9.54 3gbcA1 GLU 91 HA 0.08 0.09 0.25 -0.75 4.29 3.96 3gbcA1 GLU 91 HB2 0.17 0.03 0.20 -0.04 2.09 2.45 3gbcA1 GLU 91 HB3 0.39 -0.05 0.07 -0.04 1.99 2.36 3gbcA1 GLU 91 HG2 0.17 0.02 0.06 -0.04 2.34 2.55 3gbcA1 GLU 91 HG3 0.16 0.09 0.27 -0.04 2.34 2.81 3gbcA1 ALA 92 H -0.23 0.18 0.26 -0.55 8.40 8.07 3gbcA1 ALA 92 HA -0.20 0.11 0.53 -0.75 4.34 4.03 3gbcA1 ALA 92 HB3 -0.73 0.02 -0.05 -0.04 1.41 0.61 3gbcA1 VAL 93 H -0.24 0.14 0.11 -0.55 8.24 7.71 3gbcA1 VAL 93 HA -0.24 0.29 1.03 -0.75 4.13 4.45 3gbcA1 VAL 93 HB -0.20 -0.02 0.07 -0.04 2.12 1.93 3gbcA1 VAL 93 HG13 -0.60 0.00 -0.26 -0.04 0.97 0.07 3gbcA1 VAL 93 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 3gbcA1 PHE 94 H -0.13 0.72 0.34 -0.55 8.34 8.72 3gbcA1 PHE 94 HA -0.12 0.26 0.63 -0.75 4.62 4.63 3gbcA1 PHE 94 HB2 -0.23 -0.03 0.17 -0.04 3.15 3.02 3gbcA1 PHE 94 HB3 -0.15 -0.06 -0.12 -0.04 3.06 2.69 3gbcA1 PHE 94 HD2 -0.23 0.10 -0.29 -0.04 7.28 6.81 3gbcA1 PHE 94 HE2 -0.51 0.10 -0.25 -0.04 7.38 6.68 3gbcA1 PHE 94 HZ -0.97 0.01 -0.13 -0.04 7.32 6.19 3gbcA1 TYR 95 H 0.30 0.59 0.24 -0.55 8.29 8.86 3gbcA1 TYR 95 HA -0.05 0.30 0.87 -0.75 4.56 4.92 3gbcA1 TYR 95 HB2 -0.15 0.00 0.04 -0.04 3.06 2.91 3gbcA1 TYR 95 HB3 -0.15 0.04 0.04 -0.04 2.98 2.88 3gbcA1 TYR 95 HD2 -0.45 0.17 0.03 -0.04 7.15 6.86 3gbcA1 TYR 95 HE2 -0.36 0.00 -0.05 -0.04 6.85 6.40 3gbcA1 LYS 96 H 0.06 0.47 0.35 -0.55 8.42 8.75 3gbcA1 LYS 96 HA 0.06 0.16 0.45 -0.75 4.32 4.23 3gbcA1 LYS 96 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 3gbcA1 LYS 96 HB3 0.03 0.06 -0.27 -0.04 1.79 1.56 3gbcA1 LYS 96 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 3gbcA1 LYS 96 HG3 -0.05 -0.05 -0.21 -0.04 1.46 1.11 3gbcA1 LYS 96 HD2 -0.01 -0.07 -0.27 -0.04 1.69 1.30 3gbcA1 LYS 96 HD3 -0.00 0.03 -0.22 -0.04 1.68 1.45 3gbcA1 LYS 96 HE2 -0.02 -0.11 -0.53 -0.04 2.99 2.29 3gbcA1 LYS 96 HE3 -0.02 0.03 -0.30 -0.04 2.99 2.66 3gbcA1 GLY 97 H 0.01 0.16 0.13 -0.55 8.43 8.19 3gbcA1 GLY 97 HA2 -0.01 0.18 0.28 -0.51 4.01 3.95 3gbcA1 GLY 97 HA3 -0.08 0.01 0.21 -0.51 4.01 3.64 3gbcA1 ALA 98 H 0.03 0.02 -0.17 -0.55 8.40 7.75 3gbcA1 ALA 98 HA -0.12 0.17 0.54 -0.75 4.34 4.18 3gbcA1 ALA 98 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 3gbcA1 TYR 99 H 0.13 0.07 -0.14 -0.55 8.29 7.80 3gbcA1 TYR 99 HA -0.05 0.49 0.77 -0.75 4.56 5.02 3gbcA1 TYR 99 HB2 -0.01 -0.03 0.07 -0.04 3.06 3.04 3gbcA1 TYR 99 HB3 -0.03 0.05 0.25 -0.04 2.98 3.21 3gbcA1 TYR 99 HD2 -0.01 0.02 0.03 -0.04 7.15 7.15 3gbcA1 TYR 99 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 3gbcA1 THR 100 H -0.02 0.29 -0.40 -0.55 8.28 7.60 3gbcA1 THR 100 HA -0.08 0.11 0.65 -0.75 4.39 4.32 3gbcA1 THR 100 HB 0.03 -0.03 -0.41 -0.04 4.32 3.88 3gbcA1 THR 100 HG23 -0.02 -0.00 -0.21 -0.04 1.22 0.95 3gbcA1 GLY 101 H -0.21 0.15 0.12 -0.55 8.43 7.95 3gbcA1 GLY 101 HA2 -1.46 0.06 0.61 -0.51 4.01 2.72 3gbcA1 GLY 101 HA3 -0.46 0.07 0.28 -0.51 4.01 3.40 3gbcA1 ALA 102 H -0.31 0.17 0.09 -0.55 8.40 7.80 3gbcA1 ALA 102 HA -0.30 0.19 0.89 -0.75 4.34 4.36 3gbcA1 ALA 102 HB3 -0.08 -0.02 -0.06 -0.04 1.41 1.21 3gbcA1 TYR 103 H -0.10 0.13 0.08 -0.55 8.29 7.85 3gbcA1 TYR 103 HA 0.06 0.23 0.85 -0.75 4.56 4.96 3gbcA1 TYR 103 HB2 0.07 0.02 0.00 -0.04 3.06 3.11 3gbcA1 TYR 103 HB3 0.08 0.01 0.02 -0.04 2.98 3.06 3gbcA1 TYR 103 HD2 0.11 -0.00 -0.06 -0.04 7.15 7.16 3gbcA1 TYR 103 HE2 0.19 0.04 -0.08 -0.04 6.85 6.96 3gbcA1 SER 104 H 0.08 0.11 -0.00 -0.55 8.46 8.10 3gbcA1 SER 104 HA 0.09 0.23 0.76 -0.75 4.49 4.81 3gbcA1 SER 104 HB2 0.14 0.14 -0.26 -0.04 3.95 3.93 3gbcA1 SER 104 HB3 0.14 0.03 -0.10 -0.04 3.93 3.96 3gbcA1 GLY 105 H 0.01 0.26 0.07 -0.55 8.43 8.22 3gbcA1 GLY 105 HA2 -0.08 0.08 0.43 -0.51 4.01 3.93 3gbcA1 GLY 105 HA3 -0.16 0.09 0.26 -0.51 4.01 3.69 3gbcA1 PHE 106 H 0.17 0.06 -0.56 -0.55 8.34 7.46 3gbcA1 PHE 106 HA -0.08 0.07 0.44 -0.75 4.62 4.30 3gbcA1 PHE 106 HB2 -0.01 -0.02 -0.06 -0.04 3.15 3.02 3gbcA1 PHE 106 HB3 -0.01 0.07 0.10 -0.04 3.06 3.17 3gbcA1 PHE 106 HD2 -0.03 -0.09 -0.05 -0.04 7.28 7.07 3gbcA1 PHE 106 HE2 -0.03 0.06 -0.10 -0.04 7.38 7.26 3gbcA1 PHE 106 HZ -0.03 0.07 -0.13 -0.04 7.32 7.19 3gbcA1 GLU 107 H 0.05 0.42 -0.63 -0.55 8.60 7.90 3gbcA1 GLU 107 HA 0.08 0.20 0.74 -0.75 4.29 4.57 3gbcA1 GLU 107 HB2 0.04 0.05 0.07 -0.04 2.09 2.20 3gbcA1 GLU 107 HB3 0.05 -0.04 0.14 -0.04 1.99 2.10 3gbcA1 GLU 107 HG2 0.08 0.09 0.06 -0.04 2.34 2.53 3gbcA1 GLU 107 HG3 0.10 -0.05 -0.13 -0.04 2.34 2.22 3gbcA1 GLY 108 H -0.02 0.31 -0.02 -0.55 8.43 8.16 3gbcA1 GLY 108 HA2 0.07 0.20 0.08 -0.51 4.01 3.86 3gbcA1 GLY 108 HA3 0.05 0.01 0.16 -0.51 4.01 3.72 3gbcA1 VAL 109 H 0.14 0.78 0.35 -0.55 8.24 8.96 3gbcA1 VAL 109 HA 0.25 0.22 0.62 -0.75 4.13 4.47 3gbcA1 VAL 109 HB 0.07 0.12 -0.19 -0.04 2.12 2.08 3gbcA1 VAL 109 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.85 3gbcA1 VAL 109 HG23 0.06 -0.01 0.02 -0.04 0.95 0.98 3gbcA1 ASP 110 H 0.02 0.40 0.10 -0.55 8.40 8.37 3gbcA1 ASP 110 HA -0.15 0.31 0.99 -0.75 4.63 5.03 3gbcA1 ASP 110 HB2 -0.44 -0.02 0.22 -0.04 2.71 2.43 3gbcA1 ASP 110 HB3 -1.02 0.05 0.04 -0.04 2.70 1.72 3gbcA1 GLU 111 H -0.09 0.10 0.18 -0.55 8.60 8.24 3gbcA1 GLU 111 HA -0.11 0.14 0.33 -0.75 4.29 3.89 3gbcA1 GLU 111 HB2 -0.08 0.02 0.09 -0.04 2.09 2.09 3gbcA1 GLU 111 HB3 -0.09 0.01 0.13 -0.04 1.99 2.00 3gbcA1 GLU 111 HG2 -0.05 -0.05 0.17 -0.04 2.34 2.36 3gbcA1 GLU 111 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 3gbcA1 ASN 112 H -0.01 -0.04 -0.11 -0.55 8.53 7.82 3gbcA1 ASN 112 HA -0.00 0.21 0.80 -0.75 4.76 5.01 3gbcA1 ASN 112 HB2 0.05 -0.03 0.11 -0.04 2.88 2.96 3gbcA1 ASN 112 HB3 0.03 -0.01 0.19 -0.04 2.79 2.96 3gbcA1 ASN 112 HD21 0.01 0.03 -0.03 -0.04 7.03 6.99 3gbcA1 ASN 112 HD22 0.00 0.08 -0.01 -0.04 7.74 7.77 3gbcA1 GLY 113 H 0.04 0.08 0.07 -0.55 8.43 8.07 3gbcA1 GLY 113 HA2 0.03 0.11 0.46 -0.51 4.01 4.10 3gbcA1 GLY 113 HA3 0.05 -0.02 0.32 -0.51 4.01 3.85 3gbcA1 THR 114 H 0.07 0.12 -0.37 -0.55 8.28 7.55 3gbcA1 THR 114 HA 0.13 0.10 -0.41 -0.75 4.39 3.47 3gbcA1 THR 114 HB 0.24 -0.06 0.07 -0.04 4.32 4.52 3gbcA1 THR 114 HG23 0.32 0.07 -0.15 -0.04 1.22 1.42 3gbcA1 PRO 115 HA 0.16 0.44 0.68 -0.51 4.44 5.21 3gbcA1 PRO 115 HB2 0.12 -0.20 -0.01 -0.04 2.28 2.15 3gbcA1 PRO 115 HB3 0.10 0.09 0.09 -0.04 2.02 2.25 3gbcA1 PRO 115 HG2 0.09 0.01 0.06 -0.04 2.03 2.15 3gbcA1 PRO 115 HG3 0.09 0.13 0.10 -0.04 2.03 2.30 3gbcA1 PRO 115 HD2 0.12 0.00 0.08 -0.04 3.68 3.84 3gbcA1 PRO 115 HD3 0.10 0.52 0.11 -0.04 3.65 4.34 3gbcA1 LEU 116 H -0.03 0.31 0.15 -0.55 8.37 8.25 3gbcA1 LEU 116 HA -0.77 0.08 0.18 -0.75 4.35 3.08 3gbcA1 LEU 116 HB2 -0.83 0.08 0.06 -0.04 1.64 0.91 3gbcA1 LEU 116 HB3 -0.43 -0.07 0.10 -0.04 1.64 1.19 3gbcA1 LEU 116 HG -0.66 0.03 -0.38 -0.04 1.64 0.60 3gbcA1 LEU 116 HD13 -1.22 -0.00 -0.13 -0.04 0.93 -0.47 3gbcA1 LEU 116 HD23 -1.12 -0.01 -0.25 -0.04 0.89 -0.53 3gbcA1 LEU 117 H 0.12 0.12 -0.10 -0.55 8.37 7.96 3gbcA1 LEU 117 HA 0.23 0.10 0.24 -0.75 4.35 4.16 3gbcA1 LEU 117 HB2 0.35 0.02 0.04 -0.04 1.64 2.01 3gbcA1 LEU 117 HB3 0.16 -0.05 0.01 -0.04 1.64 1.72 3gbcA1 LEU 117 HG 0.10 -0.01 -0.27 -0.04 1.64 1.42 3gbcA1 LEU 117 HD13 0.11 0.03 -0.01 -0.04 0.93 1.02 3gbcA1 LEU 117 HD23 0.03 0.01 -0.04 -0.04 0.89 0.86 3gbcA1 ASN 118 H 0.14 0.04 -0.40 -0.55 8.53 7.76 3gbcA1 ASN 118 HA 0.10 0.07 0.38 -0.75 4.76 4.55 3gbcA1 ASN 118 HB2 0.16 0.09 0.01 -0.04 2.88 3.11 3gbcA1 ASN 118 HB3 0.10 0.00 -0.02 -0.04 2.79 2.84 3gbcA1 ASN 118 HD21 0.06 0.01 -0.02 -0.04 7.03 7.04 3gbcA1 ASN 118 HD22 0.06 0.01 -0.02 -0.04 7.74 7.75 3gbcA1 TRP 119 H 0.38 0.49 -0.22 -0.55 7.97 8.08 3gbcA1 TRP 119 HA 0.06 -0.01 0.05 -0.75 4.62 3.96 3gbcA1 TRP 119 HB2 0.26 0.01 -0.01 -0.04 3.23 3.46 3gbcA1 TRP 119 HB3 0.18 0.13 0.03 -0.04 3.23 3.54 3gbcA1 TRP 119 HD1 0.05 -0.06 -0.04 -0.04 7.22 7.12 3gbcA1 TRP 119 HE1 -0.03 0.00 -0.05 -0.04 10.20 10.09 3gbcA1 TRP 119 HE3 0.01 0.06 -0.45 -0.04 7.59 7.16 3gbcA1 TRP 119 HZ2 -0.03 0.05 -0.12 -0.04 7.44 7.30 3gbcA1 TRP 119 HZ3 -0.09 0.01 -0.17 -0.04 7.13 6.84 3gbcA1 TRP 119 HH2 -0.06 -0.01 -0.08 -0.04 7.19 7.00 3gbcA1 LEU 120 H 0.27 0.36 -0.46 -0.55 8.37 8.00 3gbcA1 LEU 120 HA 0.34 0.04 0.16 -0.75 4.35 4.13 3gbcA1 LEU 120 HB2 0.17 0.10 0.01 -0.04 1.64 1.88 3gbcA1 LEU 120 HB3 0.18 -0.01 -0.13 -0.04 1.64 1.64 3gbcA1 LEU 120 HG 0.13 0.04 -0.14 -0.04 1.64 1.63 3gbcA1 LEU 120 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.66 3gbcA1 LEU 120 HD23 0.29 -0.01 -0.18 -0.04 0.89 0.95 3gbcA1 ARG 121 H 0.10 0.53 0.03 -0.55 8.46 8.56 3gbcA1 ARG 121 HA 0.04 0.17 0.60 -0.75 4.34 4.39 3gbcA1 ARG 121 HB2 0.04 0.02 0.07 -0.04 1.90 1.99 3gbcA1 ARG 121 HB3 0.03 -0.04 0.07 -0.04 1.80 1.82 3gbcA1 ARG 121 HG2 0.09 0.14 0.10 -0.04 1.67 1.96 3gbcA1 ARG 121 HG3 0.06 -0.07 -0.01 -0.04 1.67 1.60 3gbcA1 ARG 121 HD2 0.06 0.17 -0.05 -0.04 3.22 3.36 3gbcA1 ARG 121 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 3gbcA1 GLN 122 H -0.05 0.35 -0.43 -0.55 8.47 7.80 3gbcA1 GLN 122 HA -0.05 0.08 0.46 -0.75 4.36 4.09 3gbcA1 GLN 122 HB2 -0.20 0.11 0.02 -0.04 2.15 2.04 3gbcA1 GLN 122 HB3 -0.13 -0.06 0.01 -0.04 2.02 1.80 3gbcA1 GLN 122 HG2 -0.03 -0.04 -0.03 -0.04 2.40 2.25 3gbcA1 GLN 122 HG3 -0.01 0.18 -0.03 -0.04 2.39 2.50 3gbcA1 GLN 122 HE21 0.04 -0.07 -0.10 -0.04 6.97 6.80 3gbcA1 GLN 122 HE22 0.03 0.00 -0.07 -0.04 7.69 7.61 3gbcA1 ARG 123 H -0.22 0.27 -0.18 -0.55 8.46 7.78 3gbcA1 ARG 123 HA -0.11 0.18 0.82 -0.75 4.34 4.47 3gbcA1 ARG 123 HB2 -0.31 -0.00 0.11 -0.04 1.90 1.66 3gbcA1 ARG 123 HB3 -0.25 -0.02 0.13 -0.04 1.80 1.62 3gbcA1 ARG 123 HG2 -0.67 -0.07 -0.13 -0.04 1.67 0.76 3gbcA1 ARG 123 HG3 -0.80 0.27 0.10 -0.04 1.67 1.20 3gbcA1 ARG 123 HD2 -2.48 -0.04 -0.05 -0.04 3.22 0.62 3gbcA1 ARG 123 HD3 -1.20 -0.00 -0.00 -0.04 3.22 1.98 3gbcA1 GLY 124 H -0.03 0.17 -0.52 -0.55 8.43 7.51 3gbcA1 GLY 124 HA2 0.01 0.06 0.19 -0.51 4.01 3.76 3gbcA1 GLY 124 HA3 0.03 0.03 -0.07 -0.51 4.01 3.48 3gbcA1 VAL 125 H 0.06 0.31 -0.25 -0.55 8.24 7.81 3gbcA1 VAL 125 HA 0.08 0.04 0.49 -0.75 4.13 3.99 3gbcA1 VAL 125 HB 0.15 -0.01 -0.05 -0.04 2.12 2.16 3gbcA1 VAL 125 HG13 0.14 -0.01 -0.25 -0.04 0.97 0.80 3gbcA1 VAL 125 HG23 0.26 -0.00 -0.24 -0.04 0.95 0.93 3gbcA1 ASP 126 H 0.05 0.40 0.39 -0.55 8.40 8.69 3gbcA1 ASP 126 HA 0.04 0.20 0.96 -0.75 4.63 5.08 3gbcA1 ASP 126 HB2 0.02 0.13 -0.01 -0.04 2.71 2.80 3gbcA1 ASP 126 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 3gbcA1 GLU 127 H 0.07 0.25 0.33 -0.55 8.60 8.70 3gbcA1 GLU 127 HA 0.06 0.15 0.87 -0.75 4.29 4.61 3gbcA1 GLU 127 HB2 0.05 0.02 0.10 -0.04 2.09 2.21 3gbcA1 GLU 127 HB3 0.03 0.04 -0.13 -0.04 1.99 1.88 3gbcA1 GLU 127 HG2 0.04 0.23 0.22 -0.04 2.34 2.79 3gbcA1 GLU 127 HG3 0.06 -0.08 -0.10 -0.04 2.34 2.18 3gbcA1 VAL 128 H 0.08 0.75 0.41 -0.55 8.24 8.93 3gbcA1 VAL 128 HA 0.12 0.21 1.17 -0.75 4.13 4.88 3gbcA1 VAL 128 HB 0.06 0.03 -0.07 -0.04 2.12 2.10 3gbcA1 VAL 128 HG13 0.11 -0.02 -0.31 -0.04 0.97 0.71 3gbcA1 VAL 128 HG23 0.11 -0.01 -0.15 -0.04 0.95 0.87 3gbcA1 ASP 129 H 0.13 0.55 0.41 -0.55 8.40 8.95 3gbcA1 ASP 129 HA 0.08 0.39 0.97 -0.75 4.63 5.32 3gbcA1 ASP 129 HB2 0.20 -0.06 0.13 -0.04 2.71 2.94 3gbcA1 ASP 129 HB3 0.13 -0.04 0.03 -0.04 2.70 2.78 3gbcA1 VAL 130 H 0.03 0.64 0.40 -0.55 8.24 8.77 3gbcA1 VAL 130 HA -0.02 0.26 1.13 -0.75 4.13 4.74 3gbcA1 VAL 130 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 3gbcA1 VAL 130 HG13 -0.01 0.00 -0.00 -0.04 0.97 0.92 3gbcA1 VAL 130 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 3gbcA1 VAL 131 H -0.03 0.58 0.34 -0.55 8.24 8.58 3gbcA1 VAL 131 HA -0.02 0.10 0.38 -0.75 4.13 3.84 3gbcA1 VAL 131 HB -0.03 0.37 0.34 -0.04 2.12 2.76 3gbcA1 VAL 131 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 3gbcA1 VAL 131 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 3gbcA1 GLY 132 H -0.03 0.62 0.38 -0.55 8.43 8.86 3gbcA1 GLY 132 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 3gbcA1 GLY 132 HA3 -0.02 0.19 0.88 -0.51 4.01 4.54 3gbcA1 ILE 133 H -0.05 0.64 0.20 -0.55 8.25 8.49 3gbcA1 ILE 133 HA -0.06 -0.00 0.91 -0.75 4.18 4.28 3gbcA1 ILE 133 HB -0.13 0.17 0.10 -0.04 1.89 1.99 3gbcA1 ILE 133 HG12 -0.01 0.00 -0.15 -0.04 1.49 1.29 3gbcA1 ILE 133 HG13 -0.01 -0.21 -0.37 -0.04 1.21 0.57 3gbcA1 ILE 133 HG23 -0.10 0.02 0.05 -0.04 0.93 0.87 3gbcA1 ILE 133 HD13 0.05 0.04 -0.01 -0.04 0.88 0.92 3gbcA1 ALA 134 H -0.14 -0.04 0.19 -0.55 8.40 7.86 3gbcA1 ALA 134 HA -0.04 0.34 0.62 -0.75 4.34 4.51 3gbcA1 ALA 134 HB3 0.01 0.01 0.17 -0.04 1.41 1.55 3gbcA1 THR 135 H -0.00 0.42 -0.07 -0.55 8.28 8.08 3gbcA1 THR 135 HA -0.01 0.09 0.19 -0.75 4.39 3.90 3gbcA1 THR 135 HB -0.00 -0.10 -0.00 -0.04 4.32 4.17 3gbcA1 THR 135 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.08 3gbcA1 ASP 136 H 0.02 -0.01 -0.32 -0.55 8.40 7.54 3gbcA1 ASP 136 HA -0.07 0.20 0.28 -0.75 4.63 4.28 3gbcA1 ASP 136 HB2 -0.21 0.10 0.03 -0.04 2.71 2.59 3gbcA1 ASP 136 HB3 -0.06 0.07 -0.29 -0.04 2.70 2.38 3gbcA1 HIS 137 H 0.04 0.33 -0.56 -0.55 8.41 7.69 3gbcA1 HIS 137 HA 0.04 0.28 0.85 -0.75 4.63 5.05 3gbcA1 HIS 137 HB2 -0.07 -0.20 0.20 -0.04 3.26 3.15 3gbcA1 HIS 137 HB3 -0.02 0.12 0.14 -0.04 3.20 3.39 3gbcA1 HIS 137 HD2 0.18 0.06 0.03 -0.04 6.97 7.19 3gbcA1 HIS 137 HE1 0.13 -0.05 -0.02 -0.04 7.75 7.76 3gbcA1 CYS 138 H 0.05 0.05 0.25 -0.55 8.50 8.29 3gbcA1 CYS 138 HA 0.06 0.26 0.24 -0.75 4.58 4.38 3gbcA1 CYS 138 HB2 -0.09 0.02 0.15 -0.04 2.97 3.00 3gbcA1 CYS 138 HB3 -0.09 0.15 0.12 -0.04 2.97 3.11 3gbcA1 VAL 139 H -0.00 0.28 -0.29 -0.55 8.24 7.67 3gbcA1 VAL 139 HA -0.00 0.07 0.38 -0.75 4.13 3.82 3gbcA1 VAL 139 HB -0.00 0.04 -0.25 -0.04 2.12 1.87 3gbcA1 VAL 139 HG13 -0.00 0.01 -0.34 -0.04 0.97 0.60 3gbcA1 VAL 139 HG23 -0.03 0.02 -0.62 -0.04 0.95 0.28 3gbcA1 ARG 140 H 0.01 0.23 -0.27 -0.55 8.46 7.87 3gbcA1 ARG 140 HA 0.01 0.03 0.37 -0.75 4.34 3.99 3gbcA1 ARG 140 HB2 -0.01 0.11 0.08 -0.04 1.90 2.04 3gbcA1 ARG 140 HB3 0.00 0.11 -0.01 -0.04 1.80 1.86 3gbcA1 ARG 140 HG2 0.01 -0.03 -0.36 -0.04 1.67 1.24 3gbcA1 ARG 140 HG3 -0.00 0.04 -0.06 -0.04 1.67 1.60 3gbcA1 ARG 140 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 3gbcA1 ARG 140 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.09 3gbcA1 GLN 141 H 0.05 0.66 -0.11 -0.55 8.47 8.52 3gbcA1 GLN 141 HA 0.05 0.04 0.29 -0.75 4.36 3.99 3gbcA1 GLN 141 HB2 0.09 0.04 0.03 -0.04 2.15 2.27 3gbcA1 GLN 141 HB3 0.11 0.19 0.08 -0.04 2.02 2.35 3gbcA1 GLN 141 HG2 0.17 -0.03 -0.18 -0.04 2.40 2.32 3gbcA1 GLN 141 HG3 0.11 -0.11 -0.14 -0.04 2.39 2.21 3gbcA1 GLN 141 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 3gbcA1 GLN 141 HE22 0.05 0.02 -0.05 -0.04 7.69 7.67 3gbcA1 THR 142 H 0.06 0.38 -0.48 -0.55 8.28 7.70 3gbcA1 THR 142 HA 0.22 -0.13 -0.00 -0.75 4.39 3.72 3gbcA1 THR 142 HB 0.04 0.16 0.17 -0.04 4.32 4.65 3gbcA1 THR 142 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.04 3gbcA1 ALA 143 H 0.06 0.58 -0.01 -0.55 8.40 8.48 3gbcA1 ALA 143 HA 0.08 -0.00 0.43 -0.75 4.34 4.10 3gbcA1 ALA 143 HB3 0.03 0.00 -0.01 -0.04 1.41 1.39 3gbcA1 GLU 144 H 0.03 0.69 -0.10 -0.55 8.60 8.68 3gbcA1 GLU 144 HA -0.00 0.17 0.74 -0.75 4.29 4.44 3gbcA1 GLU 144 HB2 0.01 0.02 -0.00 -0.04 2.09 2.07 3gbcA1 GLU 144 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.01 3gbcA1 GLU 144 HG2 0.00 0.01 -0.01 -0.04 2.34 2.29 3gbcA1 GLU 144 HG3 0.01 0.10 0.01 -0.04 2.34 2.41 3gbcA1 ASP 145 H 0.03 0.53 -0.14 -0.55 8.40 8.27 3gbcA1 ASP 145 HA -0.13 0.07 0.68 -0.75 4.63 4.50 3gbcA1 ASP 145 HB2 0.13 0.02 0.05 -0.04 2.71 2.87 3gbcA1 ASP 145 HB3 -0.41 -0.04 -0.16 -0.04 2.70 2.04 3gbcA1 ALA 146 H -0.01 0.58 -0.12 -0.55 8.40 8.30 3gbcA1 ALA 146 HA -0.47 -0.03 0.48 -0.75 4.34 3.57 3gbcA1 ALA 146 HB3 0.19 0.03 -0.03 -0.04 1.41 1.56 3gbcA1 VAL 147 H -0.06 0.28 -0.41 -0.55 8.24 7.50 3gbcA1 VAL 147 HA -0.03 0.34 0.42 -0.75 4.13 4.11 3gbcA1 VAL 147 HB -0.03 0.01 0.14 -0.04 2.12 2.20 3gbcA1 VAL 147 HG13 -0.02 0.05 -0.11 -0.04 0.97 0.84 3gbcA1 VAL 147 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 3gbcA1 ARG 148 H -0.09 0.52 0.02 -0.55 8.46 8.36 3gbcA1 ARG 148 HA -0.05 0.03 0.45 -0.75 4.34 4.01 3gbcA1 ARG 148 HB2 -0.10 0.11 0.27 -0.04 1.90 2.13 3gbcA1 ARG 148 HB3 -0.09 -0.05 0.01 -0.04 1.80 1.64 3gbcA1 ARG 148 HG2 -0.04 -0.03 0.09 -0.04 1.67 1.65 3gbcA1 ARG 148 HG3 -0.04 0.04 0.09 -0.04 1.67 1.72 3gbcA1 ARG 148 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 3gbcA1 ARG 148 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.11 3gbcA1 ASN 149 H -0.20 0.39 -0.61 -0.55 8.53 7.56 3gbcA1 ASN 149 HA -0.09 0.02 0.36 -0.75 4.76 4.29 3gbcA1 ASN 149 HB2 -0.34 0.12 0.04 -0.04 2.88 2.66 3gbcA1 ASN 149 HB3 -0.13 -0.07 0.15 -0.04 2.79 2.70 3gbcA1 ASN 149 HD21 -0.41 -0.10 -0.05 -0.04 7.03 6.43 3gbcA1 ASN 149 HD22 -1.24 -0.02 -0.11 -0.04 7.74 6.33 3gbcA1 GLY 150 H -0.06 0.55 -0.70 -0.55 8.43 7.68 3gbcA1 GLY 150 HA2 -0.02 0.01 0.28 -0.51 4.01 3.76 3gbcA1 GLY 150 HA3 -0.02 -0.03 0.18 -0.51 4.01 3.62 3gbcA1 LEU 151 H -0.03 0.56 -0.12 -0.55 8.37 8.24 3gbcA1 LEU 151 HA 0.02 0.27 0.98 -0.75 4.35 4.86 3gbcA1 LEU 151 HB2 0.05 -0.10 -0.24 -0.04 1.64 1.32 3gbcA1 LEU 151 HB3 0.07 -0.07 -0.18 -0.04 1.64 1.41 3gbcA1 LEU 151 HG 0.03 0.12 -0.17 -0.04 1.64 1.58 3gbcA1 LEU 151 HD13 0.23 -0.07 -0.16 -0.04 0.93 0.88 3gbcA1 LEU 151 HD23 0.07 -0.02 -0.23 -0.04 0.89 0.67 3gbcA1 ALA 152 H 0.03 0.46 0.36 -0.55 8.40 8.71 3gbcA1 ALA 152 HA 0.02 0.11 0.58 -0.75 4.34 4.29 3gbcA1 ALA 152 HB3 0.02 -0.00 0.16 -0.04 1.41 1.54 3gbcA1 THR 153 H 0.02 0.24 0.24 -0.55 8.28 8.24 3gbcA1 THR 153 HA 0.05 0.30 1.04 -0.75 4.39 5.03 3gbcA1 THR 153 HB 0.03 0.00 0.07 -0.04 4.32 4.37 3gbcA1 THR 153 HG23 0.05 -0.03 -0.24 -0.04 1.22 0.96 3gbcA1 ARG 154 H 0.06 0.59 0.42 -0.55 8.46 8.97 3gbcA1 ARG 154 HA 0.03 0.24 1.10 -0.75 4.34 4.95 3gbcA1 ARG 154 HB2 0.06 -0.12 0.01 -0.04 1.90 1.81 3gbcA1 ARG 154 HB3 0.03 0.11 0.05 -0.04 1.80 1.95 3gbcA1 ARG 154 HG2 0.03 0.02 -0.15 -0.04 1.67 1.53 3gbcA1 ARG 154 HG3 0.05 0.03 -0.05 -0.04 1.67 1.66 3gbcA1 ARG 154 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 3gbcA1 ARG 154 HD3 0.03 0.01 -0.08 -0.04 3.22 3.13 3gbcA1 VAL 155 H 0.02 0.30 0.12 -0.55 8.24 8.13 3gbcA1 VAL 155 HA 0.02 0.20 0.71 -0.75 4.13 4.31 3gbcA1 VAL 155 HB 0.01 -0.01 0.05 -0.04 2.12 2.12 3gbcA1 VAL 155 HG13 -0.00 -0.01 -0.28 -0.04 0.97 0.64 3gbcA1 VAL 155 HG23 0.01 0.01 -0.12 -0.04 0.95 0.82 3gbcA1 LEU 156 H 0.00 0.43 0.04 -0.55 8.37 8.30 3gbcA1 LEU 156 HA -0.02 0.28 0.74 -0.75 4.35 4.60 3gbcA1 LEU 156 HB2 -0.07 0.02 0.17 -0.04 1.64 1.72 3gbcA1 LEU 156 HB3 -0.09 -0.09 0.03 -0.04 1.64 1.45 3gbcA1 LEU 156 HG 0.04 0.06 -0.06 -0.04 1.64 1.64 3gbcA1 LEU 156 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.84 3gbcA1 LEU 156 HD23 0.04 0.02 -0.33 -0.04 0.89 0.58 3gbcA1 VAL 157 H -0.02 0.54 0.07 -0.55 8.24 8.28 3gbcA1 VAL 157 HA -0.02 0.01 0.21 -0.75 4.13 3.58 3gbcA1 VAL 157 HB -0.01 -0.01 0.00 -0.04 2.12 2.06 3gbcA1 VAL 157 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 3gbcA1 VAL 157 HG23 -0.01 0.09 -0.10 -0.04 0.95 0.88 3gbcA1 ASP 158 H -0.04 0.06 -0.25 -0.55 8.40 7.62 3gbcA1 ASP 158 HA -0.03 0.16 0.38 -0.75 4.63 4.38 3gbcA1 ASP 158 HB2 -0.04 0.06 0.16 -0.04 2.71 2.85 3gbcA1 ASP 158 HB3 -0.03 -0.03 0.10 -0.04 2.70 2.70 3gbcA1 LEU 159 H -0.06 0.86 -0.25 -0.55 8.37 8.37 3gbcA1 LEU 159 HA -0.05 0.18 0.75 -0.75 4.35 4.47 3gbcA1 LEU 159 HB2 -0.11 0.09 0.16 -0.04 1.64 1.74 3gbcA1 LEU 159 HB3 -0.08 -0.07 0.23 -0.04 1.64 1.68 3gbcA1 LEU 159 HG -0.16 -0.12 -0.23 -0.04 1.64 1.09 3gbcA1 LEU 159 HD13 -0.50 -0.01 -0.01 -0.04 0.93 0.37 3gbcA1 LEU 159 HD23 -0.07 0.05 -0.14 -0.04 0.89 0.69 3gbcA1 THR 160 H -0.03 0.38 -0.20 -0.55 8.28 7.88 3gbcA1 THR 160 HA -0.02 0.19 0.61 -0.75 4.39 4.41 3gbcA1 THR 160 HB -0.02 -0.04 0.12 -0.04 4.32 4.34 3gbcA1 THR 160 HG23 -0.02 -0.04 -0.24 -0.04 1.22 0.88 3gbcA1 ALA 161 H -0.02 0.38 0.26 -0.55 8.40 8.48 3gbcA1 ALA 161 HA -0.01 0.20 0.90 -0.75 4.34 4.68 3gbcA1 ALA 161 HB3 -0.01 0.05 -0.12 -0.04 1.41 1.29 3gbcA1 GLY 162 H 0.00 0.27 0.13 -0.55 8.43 8.28 3gbcA1 GLY 162 HA2 0.02 -0.10 0.80 -0.51 4.01 4.21 3gbcA1 GLY 162 HA3 0.01 0.06 0.26 -0.51 4.01 3.84 3gbcA1 VAL 163 H 0.06 -0.01 0.16 -0.55 8.24 7.90 3gbcA1 VAL 163 HA 0.06 0.17 0.37 -0.75 4.13 3.97 3gbcA1 VAL 163 HB 0.15 -0.13 0.19 -0.04 2.12 2.29 3gbcA1 VAL 163 HG13 0.12 0.04 -0.09 -0.04 0.97 1.00 3gbcA1 VAL 163 HG23 0.11 0.02 0.01 -0.04 0.95 1.05 3gbcA1 SER 164 H 0.05 0.02 0.14 -0.55 8.46 8.12 3gbcA1 SER 164 HA 0.02 0.30 0.89 -0.75 4.49 4.96 3gbcA1 SER 164 HB2 0.03 0.20 0.04 -0.04 3.95 4.18 3gbcA1 SER 164 HB3 0.04 -0.05 0.10 -0.04 3.93 3.98 3gbcA1 ALA 165 H 0.01 0.25 0.14 -0.55 8.40 8.26 3gbcA1 ALA 165 HA 0.00 0.12 0.48 -0.75 4.34 4.19 3gbcA1 ALA 165 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 3gbcA1 ASP 166 H 0.01 0.10 -0.05 -0.55 8.40 7.90 3gbcA1 ASP 166 HA -0.00 0.15 0.40 -0.75 4.63 4.43 3gbcA1 ASP 166 HB2 0.00 0.09 0.02 -0.04 2.71 2.78 3gbcA1 ASP 166 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 3gbcA1 THR 167 H 0.01 0.08 -0.04 -0.55 8.28 7.78 3gbcA1 THR 167 HA -0.02 0.16 0.79 -0.75 4.39 4.57 3gbcA1 THR 167 HB -0.05 0.10 0.07 -0.04 4.32 4.41 3gbcA1 THR 167 HG23 0.02 0.03 0.07 -0.04 1.22 1.29 3gbcA1 THR 168 H -0.00 0.41 -0.33 -0.55 8.28 7.81 3gbcA1 THR 168 HA -0.02 -0.02 0.44 -0.75 4.39 4.04 3gbcA1 THR 168 HB -0.00 0.18 0.14 -0.04 4.32 4.60 3gbcA1 THR 168 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.08 3gbcA1 VAL 169 H -0.01 0.38 -0.14 -0.55 8.24 7.93 3gbcA1 VAL 169 HA -0.01 0.06 0.56 -0.75 4.13 3.99 3gbcA1 VAL 169 HB -0.01 0.09 0.20 -0.04 2.12 2.37 3gbcA1 VAL 169 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.87 3gbcA1 VAL 169 HG23 -0.00 0.15 0.10 -0.04 0.95 1.16 3gbcA1 ALA 170 H -0.01 0.50 0.02 -0.55 8.40 8.36 3gbcA1 ALA 170 HA -0.01 0.02 0.37 -0.75 4.34 3.97 3gbcA1 ALA 170 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 3gbcA1 ALA 171 H -0.03 0.42 -0.39 -0.55 8.40 7.87 3gbcA1 ALA 171 HA -0.03 0.05 0.38 -0.75 4.34 3.98 3gbcA1 ALA 171 HB3 -0.04 0.03 0.07 -0.04 1.41 1.42 3gbcA1 LEU 172 H -0.01 0.42 -0.20 -0.55 8.37 8.03 3gbcA1 LEU 172 HA -0.01 0.03 0.38 -0.75 4.35 4.00 3gbcA1 LEU 172 HB2 -0.01 0.06 0.20 -0.04 1.64 1.85 3gbcA1 LEU 172 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.60 3gbcA1 LEU 172 HG -0.01 0.05 0.04 -0.04 1.64 1.67 3gbcA1 LEU 172 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3gbcA1 LEU 172 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.79 3gbcA1 GLU 173 H -0.01 0.47 0.02 -0.55 8.60 8.54 3gbcA1 GLU 173 HA -0.00 0.00 0.65 -0.75 4.29 4.19 3gbcA1 GLU 173 HB2 -0.01 0.14 0.16 -0.04 2.09 2.34 3gbcA1 GLU 173 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 3gbcA1 GLU 173 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.34 3gbcA1 GLU 173 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 3gbcA1 GLU 174 H -0.01 0.59 -0.18 -0.55 8.60 8.45 3gbcA1 GLU 174 HA -0.01 -0.01 0.26 -0.75 4.29 3.77 3gbcA1 GLU 174 HB2 -0.01 0.08 0.05 -0.04 2.09 2.17 3gbcA1 GLU 174 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 3gbcA1 GLU 174 HG2 -0.01 0.83 0.16 -0.04 2.34 3.27 3gbcA1 GLU 174 HG3 -0.01 -0.10 -0.04 -0.04 2.34 2.15 3gbcA1 MET 175 H -0.00 0.32 -0.67 -0.55 8.47 7.57 3gbcA1 MET 175 HA -0.00 0.08 0.44 -0.75 4.52 4.28 3gbcA1 MET 175 HB2 -0.00 0.18 0.16 -0.04 2.15 2.45 3gbcA1 MET 175 HB3 0.00 -0.05 -0.07 -0.04 2.03 1.87 3gbcA1 MET 175 HG2 0.00 -0.02 -0.04 -0.04 2.63 2.54 3gbcA1 MET 175 HG3 -0.00 0.16 -0.02 -0.04 2.56 2.65 3gbcA1 MET 175 HE3 -0.00 0.01 -0.18 -0.04 2.10 1.89 3gbcA1 ARG 176 H -0.00 0.40 0.12 -0.55 8.46 8.42 3gbcA1 ARG 176 HA 0.00 0.19 0.66 -0.75 4.34 4.43 3gbcA1 ARG 176 HB2 -0.00 0.08 0.25 -0.04 1.90 2.19 3gbcA1 ARG 176 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.78 3gbcA1 ARG 176 HG2 0.00 0.03 0.13 -0.04 1.67 1.79 3gbcA1 ARG 176 HG3 -0.00 0.00 0.13 -0.04 1.67 1.76 3gbcA1 ARG 176 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 3gbcA1 ARG 176 HD3 -0.00 -0.01 0.06 -0.04 3.22 3.22 3gbcA1 THR 177 H -0.00 0.41 -0.12 -0.55 8.28 8.02 3gbcA1 THR 177 HA -0.00 0.05 0.47 -0.75 4.39 4.16 3gbcA1 THR 177 HB -0.00 0.11 0.00 -0.04 4.32 4.39 3gbcA1 THR 177 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.15 3gbcA1 ALA 178 H -0.00 0.19 -0.45 -0.55 8.40 7.60 3gbcA1 ALA 178 HA -0.01 0.11 0.85 -0.75 4.34 4.54 3gbcA1 ALA 178 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 3gbcA1 SER 179 H -0.00 0.26 -0.42 -0.55 8.46 7.75 3gbcA1 SER 179 HA 0.00 0.11 0.41 -0.75 4.49 4.26 3gbcA1 SER 179 HB2 -0.00 -0.11 0.20 -0.04 3.95 4.00 3gbcA1 SER 179 HB3 -0.00 -0.03 -0.16 -0.04 3.93 3.70 3gbcA1 VAL 180 H 0.00 0.43 0.03 -0.55 8.24 8.16 3gbcA1 VAL 180 HA 0.01 0.24 0.84 -0.75 4.13 4.46 3gbcA1 VAL 180 HB 0.01 -0.11 -0.16 -0.04 2.12 1.81 3gbcA1 VAL 180 HG13 0.02 0.00 -0.25 -0.04 0.97 0.70 3gbcA1 VAL 180 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 3gbcA1 GLU 181 H 0.02 0.60 0.38 -0.55 8.60 9.05 3gbcA1 GLU 181 HA 0.01 0.12 0.88 -0.75 4.29 4.54 3gbcA1 GLU 181 HB2 0.01 0.02 0.04 -0.04 2.09 2.11 3gbcA1 GLU 181 HB3 0.01 0.09 0.13 -0.04 1.99 2.19 3gbcA1 GLU 181 HG2 0.02 -0.10 -0.07 -0.04 2.34 2.15 3gbcA1 GLU 181 HG3 0.01 0.01 -0.37 -0.04 2.34 1.94 3gbcA1 LEU 182 H 0.00 0.21 0.18 -0.55 8.37 8.22 3gbcA1 LEU 182 HA 0.01 0.32 1.05 -0.75 4.35 4.97 3gbcA1 LEU 182 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.73 3gbcA1 LEU 182 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.61 3gbcA1 LEU 182 HG 0.00 0.04 -0.21 -0.04 1.64 1.43 3gbcA1 LEU 182 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 3gbcA1 LEU 182 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.72 3gbcA1 VAL 183 H 0.00 0.60 0.46 -0.55 8.24 8.75 3gbcA1 VAL 183 HA -0.00 0.16 0.83 -0.75 4.13 4.36 3gbcA1 VAL 183 HB 0.00 0.05 0.11 -0.04 2.12 2.24 3gbcA1 VAL 183 HG13 0.01 0.01 -0.33 -0.04 0.97 0.63 3gbcA1 VAL 183 HG23 0.01 0.00 -0.20 -0.04 0.95 0.73 3gbcA1 CYS 184 H -0.01 0.16 0.17 -0.55 8.50 8.28 3gbcA1 CYS 184 HA -0.03 -0.02 0.96 -0.75 4.58 4.74 3gbcA1 CYS 184 HB2 -0.01 0.05 0.05 -0.04 2.97 3.02 3gbcA1 CYS 184 HB3 -0.03 0.05 0.06 -0.04 2.97 3.01 3gbcA1 SER 185 H -0.07 0.09 0.01 -0.55 8.46 7.95 3gbcA1 SER 185 HA -0.02 0.24 0.33 -0.75 4.49 4.29 3gbcA1 SER 185 HB2 -0.33 0.06 0.02 -0.04 3.95 3.66 3gbcA1 SER 185 HB3 -0.23 -0.04 0.00 -0.04 3.93 3.62