============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 3 1.000 0.704 -69.012 23.137 -99.200 -91.000 HIS 4 0.900 7.369 -67.059 27.886 -99.200 -91.000 PHE 27 1.000 -0.376 -58.684 30.664 -99.200 -91.000 HIS 70 0.900 -4.472 -38.488 40.079 -99.200 -91.000 PHE 82 1.000 9.871 -50.625 34.875 -99.200 -91.000 PHE 100 1.000 -35.788 -43.516 30.905 -99.200 -91.000 PHE 107 1.000 -26.484 -41.748 29.625 -99.200 -91.000 TRP 109 1.040 -18.565 -41.426 37.639 -99.200 -91.000 TRP6 109 1.020 -16.571 -40.137 37.710 -99.200 -91.000 PHE 111 1.000 -21.500 -43.112 27.742 -99.200 -91.000 PHE 116 1.000 -16.372 -38.919 27.615 -99.200 -91.000 PHE 119 1.000 -10.013 -41.008 22.089 -99.200 -91.000 HIS 128 0.900 5.172 -41.767 25.068 -99.200 -91.000 TYR 155 0.840 -21.245 -51.446 33.883 -99.200 -91.000 HIS 164 0.900 -18.465 -50.064 16.451 -99.200 -91.000 PHE 171 1.000 -10.429 -50.681 10.170 -99.200 -91.000 HIS 201 0.900 -30.432 -70.293 31.536 -99.200 -91.000 PHE 219 1.000 -4.099 -65.683 21.794 -99.200 -91.000 TRP 227 1.040 -2.603 -60.548 10.500 -99.200 -91.000 TRP6 227 1.020 -4.058 -61.829 9.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gafB1 SER 5 HA 0.09 -0.01 0.16 -0.75 4.49 3.97 3gafB1 SER 5 HB2 0.13 -0.00 0.08 -0.04 3.95 4.11 3gafB1 SER 5 HB3 0.14 0.00 0.04 -0.04 3.93 4.07 3gafB1 PRO 6 HA -0.09 0.13 0.51 -0.51 4.44 4.48 3gafB1 PRO 6 HB2 -0.52 -0.01 -0.06 -0.04 2.28 1.65 3gafB1 PRO 6 HB3 -0.16 0.08 -0.01 -0.04 2.02 1.90 3gafB1 PRO 6 HG2 0.10 -0.03 0.09 -0.04 2.03 2.15 3gafB1 PRO 6 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 3gafB1 PRO 6 HD2 0.07 0.08 0.19 -0.04 3.68 3.98 3gafB1 PRO 6 HD3 0.01 0.14 0.09 -0.04 3.65 3.85 3gafB1 PHE 7 H 0.16 0.07 -0.27 -0.55 8.34 7.75 3gafB1 PHE 7 HA -0.03 0.11 0.45 -0.75 4.62 4.40 3gafB1 PHE 7 HB2 -0.19 0.00 0.03 -0.04 3.15 2.96 3gafB1 PHE 7 HB3 -0.08 0.01 0.13 -0.04 3.06 3.08 3gafB1 PHE 7 HD2 0.06 0.02 -0.01 -0.04 7.28 7.30 3gafB1 PHE 7 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 3gafB1 PHE 7 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 3gafB1 HIS 8 H 0.03 0.33 -0.58 -0.55 8.41 7.64 3gafB1 HIS 8 HA 0.01 0.14 0.93 -0.75 4.63 4.96 3gafB1 HIS 8 HB2 0.00 0.20 0.10 -0.04 3.26 3.52 3gafB1 HIS 8 HB3 -0.01 -0.00 0.13 -0.04 3.20 3.27 3gafB1 HIS 8 HD2 0.04 0.26 -0.00 -0.04 6.97 7.22 3gafB1 HIS 8 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.66 3gafB1 LEU 9 H 0.06 0.58 0.04 -0.55 8.37 8.51 3gafB1 LEU 9 HA -0.08 0.24 0.75 -0.75 4.35 4.51 3gafB1 LEU 9 HB2 -0.13 -0.01 -0.13 -0.04 1.64 1.33 3gafB1 LEU 9 HB3 -0.13 -0.11 0.02 -0.04 1.64 1.38 3gafB1 LEU 9 HG -0.29 -0.02 -0.11 -0.04 1.64 1.18 3gafB1 LEU 9 HD13 -0.25 0.03 -0.35 -0.04 0.93 0.32 3gafB1 LEU 9 HD23 -0.89 -0.03 -0.12 -0.04 0.89 -0.19 3gafB1 ASN 10 H 0.01 0.15 -0.26 -0.55 8.53 7.88 3gafB1 ASN 10 HA -0.05 0.05 0.48 -0.75 4.76 4.49 3gafB1 ASN 10 HB2 -0.02 0.02 0.10 -0.04 2.88 2.94 3gafB1 ASN 10 HB3 -0.04 -0.01 0.01 -0.04 2.79 2.71 3gafB1 ASN 10 HD21 -0.04 0.04 0.03 -0.04 7.03 7.02 3gafB1 ASN 10 HD22 0.02 0.03 0.02 -0.04 7.74 7.76 3gafB1 ASP 11 H -0.05 0.23 0.28 -0.55 8.40 8.31 3gafB1 ASP 11 HA -0.05 -0.00 0.37 -0.75 4.63 4.20 3gafB1 ASP 11 HB2 -0.03 0.26 0.17 -0.04 2.71 3.07 3gafB1 ASP 11 HB3 -0.02 -0.03 0.20 -0.04 2.70 2.81 3gafB1 ALA 12 H -0.07 0.45 -0.28 -0.55 8.40 7.96 3gafB1 ALA 12 HA -0.05 0.12 0.49 -0.75 4.34 4.15 3gafB1 ALA 12 HB3 -0.09 -0.01 -0.08 -0.04 1.41 1.19 3gafB1 VAL 13 H -0.03 0.14 0.15 -0.55 8.24 7.94 3gafB1 VAL 13 HA -0.14 0.32 0.82 -0.75 4.13 4.38 3gafB1 VAL 13 HB 0.01 -0.16 0.10 -0.04 2.12 2.02 3gafB1 VAL 13 HG13 0.06 0.01 -0.05 -0.04 0.97 0.94 3gafB1 VAL 13 HG23 -0.06 0.04 -0.13 -0.04 0.95 0.76 3gafB1 ALA 14 H -0.02 0.73 0.19 -0.55 8.40 8.76 3gafB1 ALA 14 HA 0.08 0.29 0.96 -0.75 4.34 4.92 3gafB1 ALA 14 HB3 0.22 -0.00 -0.12 -0.04 1.41 1.47 3gafB1 ILE 15 H 0.06 0.62 0.39 -0.55 8.25 8.78 3gafB1 ILE 15 HA 0.05 0.25 1.04 -0.75 4.18 4.76 3gafB1 ILE 15 HB 0.04 -0.01 0.24 -0.04 1.89 2.11 3gafB1 ILE 15 HG12 0.05 0.00 -0.00 -0.04 1.49 1.49 3gafB1 ILE 15 HG13 0.05 0.03 -0.04 -0.04 1.21 1.22 3gafB1 ILE 15 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.75 3gafB1 ILE 15 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.80 3gafB1 VAL 16 H 0.02 0.57 0.27 -0.55 8.24 8.54 3gafB1 VAL 16 HA -0.03 0.22 0.99 -0.75 4.13 4.56 3gafB1 VAL 16 HB -0.04 -0.06 0.10 -0.04 2.12 2.08 3gafB1 VAL 16 HG13 -0.11 0.01 -0.05 -0.04 0.97 0.78 3gafB1 VAL 16 HG23 -0.10 0.04 -0.28 -0.04 0.95 0.56 3gafB1 THR 17 H -0.02 0.50 0.33 -0.55 8.28 8.55 3gafB1 THR 17 HA 0.00 0.16 0.89 -0.75 4.39 4.69 3gafB1 THR 17 HB 0.01 -0.09 0.13 -0.04 4.32 4.33 3gafB1 THR 17 HG23 0.01 0.06 -0.08 -0.04 1.22 1.18 3gafB1 GLY 18 H 0.01 0.09 0.06 -0.55 8.43 8.05 3gafB1 GLY 18 HA2 0.01 -0.15 0.44 -0.51 4.01 3.80 3gafB1 GLY 18 HA3 0.00 0.06 0.40 -0.51 4.01 3.96 3gafB1 ALA 19 H -0.00 0.68 0.07 -0.55 8.40 8.61 3gafB1 ALA 19 HA -0.02 0.04 0.45 -0.75 4.34 4.05 3gafB1 ALA 19 HB3 -0.02 0.06 -0.14 -0.04 1.41 1.27 3gafB1 ALA 20 H 0.00 0.01 -0.24 -0.55 8.40 7.62 3gafB1 ALA 20 HA 0.00 0.29 0.45 -0.75 4.34 4.33 3gafB1 ALA 20 HB3 0.01 -0.04 -0.03 -0.04 1.41 1.31 3gafB1 ALA 21 H -0.00 0.11 -0.07 -0.55 8.40 7.90 3gafB1 ALA 21 HA -0.00 0.27 0.76 -0.75 4.34 4.62 3gafB1 ALA 21 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 3gafB1 GLY 22 H -0.00 0.17 0.11 -0.55 8.43 8.16 3gafB1 GLY 22 HA2 -0.00 0.07 0.33 -0.51 4.01 3.90 3gafB1 GLY 22 HA3 -0.00 0.01 0.32 -0.51 4.01 3.82 3gafB1 ILE 23 H -0.01 0.16 0.19 -0.55 8.25 8.05 3gafB1 ILE 23 HA -0.02 0.04 0.37 -0.75 4.18 3.82 3gafB1 ILE 23 HB -0.01 0.02 0.20 -0.04 1.89 2.06 3gafB1 ILE 23 HG12 -0.00 0.02 0.07 -0.04 1.49 1.53 3gafB1 ILE 23 HG13 -0.00 -0.13 0.08 -0.04 1.21 1.11 3gafB1 ILE 23 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.75 3gafB1 ILE 23 HD13 0.00 0.04 0.04 -0.04 0.88 0.92 3gafB1 GLY 24 H -0.03 0.17 0.02 -0.55 8.43 8.05 3gafB1 GLY 24 HA2 -0.08 0.06 0.31 -0.51 4.01 3.79 3gafB1 GLY 24 HA3 -0.04 0.18 0.23 -0.51 4.01 3.87 3gafB1 ARG 25 H -0.02 0.45 -0.38 -0.55 8.46 7.95 3gafB1 ARG 25 HA -0.02 0.19 0.31 -0.75 4.34 4.06 3gafB1 ARG 25 HB2 -0.01 0.03 -0.58 -0.04 1.90 1.30 3gafB1 ARG 25 HB3 -0.01 -0.05 -0.31 -0.04 1.80 1.39 3gafB1 ARG 25 HG2 -0.01 -0.04 -0.23 -0.04 1.67 1.35 3gafB1 ARG 25 HG3 -0.00 0.06 -0.06 -0.04 1.67 1.64 3gafB1 ARG 25 HD2 -0.00 -0.07 -0.15 -0.04 3.22 2.96 3gafB1 ARG 25 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 3gafB1 ALA 26 H -0.03 0.36 -0.35 -0.55 8.40 7.84 3gafB1 ALA 26 HA -0.01 0.04 0.33 -0.75 4.34 3.95 3gafB1 ALA 26 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 3gafB1 ILE 27 H -0.10 0.49 -0.14 -0.55 8.25 7.95 3gafB1 ILE 27 HA -0.20 0.04 0.53 -0.75 4.18 3.79 3gafB1 ILE 27 HB -0.25 0.03 0.09 -0.04 1.89 1.72 3gafB1 ILE 27 HG12 -0.19 0.01 -0.06 -0.04 1.49 1.21 3gafB1 ILE 27 HG13 -0.11 0.05 -0.05 -0.04 1.21 1.05 3gafB1 ILE 27 HG23 -1.03 0.01 -0.22 -0.04 0.93 -0.35 3gafB1 ILE 27 HD13 -0.12 -0.02 -0.18 -0.04 0.88 0.52 3gafB1 ALA 28 H -0.12 0.72 -0.07 -0.55 8.40 8.38 3gafB1 ALA 28 HA -0.07 0.02 0.34 -0.75 4.34 3.88 3gafB1 ALA 28 HB3 -0.03 0.01 0.05 -0.04 1.41 1.41 3gafB1 GLY 29 H -0.01 0.57 -0.18 -0.55 8.43 8.26 3gafB1 GLY 29 HA2 0.03 0.04 0.33 -0.51 4.01 3.90 3gafB1 GLY 29 HA3 0.02 0.02 0.24 -0.51 4.01 3.78 3gafB1 THR 30 H 0.04 0.52 -0.20 -0.55 8.28 8.09 3gafB1 THR 30 HA 0.10 0.01 0.41 -0.75 4.39 4.16 3gafB1 THR 30 HB 0.14 0.04 0.13 -0.04 4.32 4.59 3gafB1 THR 30 HG23 0.16 -0.01 -0.17 -0.04 1.22 1.16 3gafB1 PHE 31 H 0.28 0.66 -0.17 -0.55 8.34 8.55 3gafB1 PHE 31 HA 0.02 0.03 0.33 -0.75 4.62 4.26 3gafB1 PHE 31 HB2 0.00 0.15 0.10 -0.04 3.15 3.36 3gafB1 PHE 31 HB3 -0.01 -0.03 -0.12 -0.04 3.06 2.86 3gafB1 PHE 31 HD2 0.01 -0.07 -0.18 -0.04 7.28 6.99 3gafB1 PHE 31 HE2 0.02 -0.03 -0.29 -0.04 7.38 7.03 3gafB1 PHE 31 HZ 0.01 0.12 -0.30 -0.04 7.32 7.10 3gafB1 ALA 32 H 0.14 0.47 -0.16 -0.55 8.40 8.30 3gafB1 ALA 32 HA 0.03 0.33 0.56 -0.75 4.34 4.51 3gafB1 ALA 32 HB3 0.04 -0.02 0.10 -0.04 1.41 1.49 3gafB1 LYS 33 H 0.07 0.54 -0.11 -0.55 8.42 8.36 3gafB1 LYS 33 HA 0.03 0.04 0.41 -0.75 4.32 4.05 3gafB1 ALA 34 H 0.08 0.32 -0.48 -0.55 8.40 7.77 3gafB1 ALA 34 HA 0.17 0.06 0.54 -0.75 4.34 4.35 3gafB1 ALA 34 HB3 0.05 -0.02 0.10 -0.04 1.41 1.51 3gafB1 GLY 35 H 0.01 0.40 -0.25 -0.55 8.43 8.04 3gafB1 GLY 35 HA2 -0.04 0.02 0.20 -0.51 4.01 3.69 3gafB1 GLY 35 HA3 -0.04 0.03 0.65 -0.51 4.01 4.14 3gafB1 ALA 36 H -0.02 0.41 0.14 -0.55 8.40 8.38 3gafB1 ALA 36 HA -0.09 0.22 0.77 -0.75 4.34 4.49 3gafB1 ALA 36 HB3 -0.04 -0.05 -0.20 -0.04 1.41 1.09 3gafB1 SER 37 H -0.22 0.61 0.31 -0.55 8.46 8.61 3gafB1 SER 37 HA -0.32 0.21 0.86 -0.75 4.49 4.47 3gafB1 SER 37 HB2 -0.88 0.00 0.20 -0.04 3.95 3.23 3gafB1 SER 37 HB3 -2.18 -0.07 -0.03 -0.04 3.93 1.61 3gafB1 VAL 38 H -0.10 0.62 0.28 -0.55 8.24 8.49 3gafB1 VAL 38 HA 0.01 0.25 0.96 -0.75 4.13 4.60 3gafB1 VAL 38 HB 0.04 -0.03 0.13 -0.04 2.12 2.21 3gafB1 VAL 38 HG13 0.04 -0.04 -0.15 -0.04 0.97 0.78 3gafB1 VAL 38 HG23 0.07 0.09 -0.18 -0.04 0.95 0.89 3gafB1 VAL 39 H 0.08 0.68 0.28 -0.55 8.24 8.73 3gafB1 VAL 39 HA 0.14 0.09 0.90 -0.75 4.13 4.52 3gafB1 VAL 39 HB 0.09 -0.04 0.17 -0.04 2.12 2.30 3gafB1 VAL 39 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.81 3gafB1 VAL 39 HG23 0.26 0.02 -0.13 -0.04 0.95 1.06 3gafB1 VAL 40 H 0.06 0.88 0.33 -0.55 8.24 8.95 3gafB1 VAL 40 HA 0.02 0.11 0.69 -0.75 4.13 4.19 3gafB1 VAL 40 HB 0.03 0.02 0.19 -0.04 2.12 2.32 3gafB1 VAL 40 HG13 0.01 -0.05 -0.11 -0.04 0.97 0.77 3gafB1 VAL 40 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 3gafB1 THR 41 H 0.01 0.57 0.41 -0.55 8.28 8.72 3gafB1 THR 41 HA 0.01 0.34 1.02 -0.75 4.39 5.01 3gafB1 THR 41 HB 0.01 -0.01 -0.02 -0.04 4.32 4.27 3gafB1 THR 41 HG23 0.02 0.06 -0.27 -0.04 1.22 0.98 3gafB1 ASP 42 H 0.01 0.62 0.30 -0.55 8.40 8.79 3gafB1 ASP 42 HA 0.02 -0.07 0.40 -0.75 4.63 4.22 3gafB1 ASP 42 HB2 0.01 0.12 -0.05 -0.04 2.71 2.75 3gafB1 ASP 42 HB3 0.01 0.18 -0.04 -0.04 2.70 2.81 3gafB1 LEU 43 H 0.04 0.12 0.20 -0.55 8.37 8.19 3gafB1 LEU 43 HA 0.08 0.10 0.41 -0.75 4.35 4.19 3gafB1 LEU 43 HB2 0.07 0.02 0.23 -0.04 1.64 1.91 3gafB1 LEU 43 HB3 0.05 -0.02 0.15 -0.04 1.64 1.77 3gafB1 LEU 43 HG 0.07 0.02 -0.04 -0.04 1.64 1.65 3gafB1 LEU 43 HD13 0.11 -0.01 0.10 -0.04 0.93 1.09 3gafB1 LEU 43 HD23 0.07 0.02 0.03 -0.04 0.89 0.97 3gafB1 LYS 44 H 0.03 0.05 -0.13 -0.55 8.42 7.81 3gafB1 LYS 44 HA 0.02 0.22 0.90 -0.75 4.32 4.72 3gafB1 SER 45 H 0.01 0.26 0.09 -0.55 8.46 8.27 3gafB1 SER 45 HA -0.00 0.13 0.07 -0.75 4.49 3.94 3gafB1 SER 45 HB2 -0.01 0.09 -0.01 -0.04 3.95 3.98 3gafB1 SER 45 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 3gafB1 GLU 46 H 0.01 0.06 -0.22 -0.55 8.60 7.90 3gafB1 GLU 46 HA 0.00 0.16 0.44 -0.75 4.29 4.15 3gafB1 GLY 47 H 0.01 0.06 -0.24 -0.55 8.43 7.71 3gafB1 GLY 47 HA2 0.01 0.13 0.48 -0.51 4.01 4.11 3gafB1 GLY 47 HA3 0.01 -0.02 0.24 -0.51 4.01 3.74 3gafB1 ALA 48 H 0.01 0.30 -0.26 -0.55 8.40 7.90 3gafB1 ALA 48 HA 0.01 0.10 0.35 -0.75 4.34 4.04 3gafB1 ALA 48 HB3 0.01 0.01 -0.21 -0.04 1.41 1.18 3gafB1 GLU 49 H 0.01 0.56 -0.21 -0.55 8.60 8.41 3gafB1 GLU 49 HA 0.01 0.03 0.46 -0.75 4.29 4.04 3gafB1 GLU 49 HB2 0.00 0.11 0.13 -0.04 2.09 2.29 3gafB1 GLU 49 HB3 0.01 0.01 -0.03 -0.04 1.99 1.93 3gafB1 GLU 49 HG2 0.00 0.11 0.04 -0.04 2.34 2.45 3gafB1 GLU 49 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 3gafB1 ALA 50 H 0.01 0.40 -0.23 -0.55 8.40 8.03 3gafB1 ALA 50 HA 0.01 0.04 0.44 -0.75 4.34 4.08 3gafB1 ALA 50 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 3gafB1 VAL 51 H 0.01 0.34 -0.23 -0.55 8.24 7.81 3gafB1 VAL 51 HA 0.01 0.03 0.41 -0.75 4.13 3.83 3gafB1 VAL 51 HB 0.01 0.05 0.10 -0.04 2.12 2.24 3gafB1 VAL 51 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 3gafB1 VAL 51 HG23 0.00 0.06 0.11 -0.04 0.95 1.08 3gafB1 ALA 52 H 0.02 0.49 -0.17 -0.55 8.40 8.18 3gafB1 ALA 52 HA 0.03 0.06 0.30 -0.75 4.34 3.98 3gafB1 ALA 52 HB3 0.03 0.02 -0.25 -0.04 1.41 1.17 3gafB1 ALA 53 H 0.02 0.75 -0.17 -0.55 8.40 8.46 3gafB1 ALA 53 HA 0.02 0.03 0.47 -0.75 4.34 4.10 3gafB1 ALA 53 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 3gafB1 ALA 54 H 0.01 0.50 -0.19 -0.55 8.40 8.17 3gafB1 ALA 54 HA 0.01 -0.01 0.31 -0.75 4.34 3.90 3gafB1 ALA 54 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 3gafB1 ILE 55 H 0.02 0.47 -0.25 -0.55 8.25 7.94 3gafB1 ILE 55 HA 0.02 0.02 0.40 -0.75 4.18 3.86 3gafB1 ILE 55 HB 0.03 0.10 0.04 -0.04 1.89 2.02 3gafB1 ILE 55 HG12 0.03 -0.00 -0.05 -0.04 1.49 1.43 3gafB1 ILE 55 HG13 0.02 -0.05 -0.04 -0.04 1.21 1.09 3gafB1 ILE 55 HG23 0.03 0.02 -0.32 -0.04 0.93 0.62 3gafB1 ILE 55 HD13 0.03 -0.02 -0.27 -0.04 0.88 0.57 3gafB1 ARG 56 H 0.03 0.51 -0.13 -0.55 8.46 8.32 3gafB1 ARG 56 HA 0.03 0.46 0.51 -0.75 4.34 4.59 3gafB1 ARG 56 HB2 0.03 0.09 0.25 -0.04 1.90 2.22 3gafB1 ARG 56 HB3 0.03 -0.08 0.05 -0.04 1.80 1.75 3gafB1 ARG 56 HG2 0.06 0.01 0.17 -0.04 1.67 1.86 3gafB1 ARG 56 HG3 0.05 0.17 0.11 -0.04 1.67 1.95 3gafB1 ARG 56 HD2 0.03 -0.07 0.05 -0.04 3.22 3.18 3gafB1 ARG 56 HD3 0.04 -0.04 0.08 -0.04 3.22 3.25 3gafB1 GLN 57 H 0.02 0.67 -0.08 -0.55 8.47 8.53 3gafB1 GLN 57 HA 0.01 -0.01 0.29 -0.75 4.36 3.90 3gafB1 GLN 57 HB2 0.01 0.07 0.06 -0.04 2.15 2.26 3gafB1 GLN 57 HB3 0.01 -0.08 0.07 -0.04 2.02 1.98 3gafB1 GLN 57 HG2 0.01 -0.07 0.02 -0.04 2.40 2.32 3gafB1 GLN 57 HG3 0.01 0.12 0.06 -0.04 2.39 2.54 3gafB1 GLN 57 HE21 0.01 -0.07 -0.08 -0.04 6.97 6.79 3gafB1 GLN 57 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 3gafB1 ALA 58 H 0.02 0.32 -0.66 -0.55 8.40 7.53 3gafB1 ALA 58 HA 0.01 0.11 0.88 -0.75 4.34 4.59 3gafB1 ALA 58 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 3gafB1 GLY 59 H 0.02 0.55 -0.10 -0.55 8.43 8.34 3gafB1 GLY 59 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 3gafB1 GLY 59 HA3 0.01 0.13 0.88 -0.51 4.01 4.51 3gafB1 GLY 60 H 0.02 0.49 0.05 -0.55 8.43 8.44 3gafB1 GLY 60 HA2 0.00 0.12 0.43 -0.51 4.01 4.06 3gafB1 GLY 60 HA3 0.01 -0.03 0.16 -0.51 4.01 3.65 3gafB1 LYS 61 H -0.02 0.25 0.17 -0.55 8.42 8.26 3gafB1 LYS 61 HA 0.09 0.14 0.93 -0.75 4.32 4.72 3gafB1 ALA 62 H 0.18 0.27 0.19 -0.55 8.40 8.50 3gafB1 ALA 62 HA 0.19 0.31 0.77 -0.75 4.34 4.86 3gafB1 ALA 62 HB3 0.06 0.03 -0.05 -0.04 1.41 1.41 3gafB1 ILE 63 H 0.20 0.46 0.41 -0.55 8.25 8.77 3gafB1 ILE 63 HA 0.05 0.15 0.62 -0.75 4.18 4.25 3gafB1 ILE 63 HB -0.01 -0.05 0.09 -0.04 1.89 1.88 3gafB1 ILE 63 HG12 0.08 0.07 -0.04 -0.04 1.49 1.56 3gafB1 ILE 63 HG13 0.07 -0.11 -0.05 -0.04 1.21 1.08 3gafB1 ILE 63 HG23 -0.06 0.02 -0.06 -0.04 0.93 0.79 3gafB1 ILE 63 HD13 -0.07 0.00 -0.15 -0.04 0.88 0.63 3gafB1 GLY 64 H 0.01 0.22 0.13 -0.55 8.43 8.24 3gafB1 GLY 64 HA2 0.02 0.39 0.93 -0.51 4.01 4.85 3gafB1 GLY 64 HA3 0.01 -0.04 -0.06 -0.51 4.01 3.42 3gafB1 LEU 65 H 0.00 0.68 0.34 -0.55 8.37 8.84 3gafB1 LEU 65 HA -0.02 0.16 1.02 -0.75 4.35 4.76 3gafB1 LEU 65 HB2 -0.02 -0.01 -0.19 -0.04 1.64 1.37 3gafB1 LEU 65 HB3 -0.04 0.01 0.03 -0.04 1.64 1.61 3gafB1 LEU 65 HG 0.00 0.02 -0.31 -0.04 1.64 1.32 3gafB1 LEU 65 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 3gafB1 LEU 65 HD23 -0.02 0.05 -0.23 -0.04 0.89 0.64 3gafB1 GLU 66 H -0.05 0.15 0.16 -0.55 8.60 8.32 3gafB1 GLU 66 HA -0.01 0.17 0.62 -0.75 4.29 4.32 3gafB1 GLU 66 HB2 -0.04 -0.10 0.15 -0.04 2.09 2.06 3gafB1 GLU 66 HB3 -0.13 0.04 0.13 -0.04 1.99 1.98 3gafB1 GLU 66 HG2 -0.06 -0.10 -0.19 -0.04 2.34 1.95 3gafB1 GLU 66 HG3 0.02 0.16 0.03 -0.04 2.34 2.51 3gafB1 CYS 67 H 0.03 0.60 0.03 -0.55 8.50 8.61 3gafB1 CYS 67 HA 0.03 0.08 0.18 -0.75 4.58 4.11 3gafB1 CYS 67 HB2 0.01 0.22 -0.07 -0.04 2.97 3.09 3gafB1 CYS 67 HB3 0.04 -0.14 -0.03 -0.04 2.97 2.79 3gafB1 ASN 68 H 0.81 0.21 0.02 -0.55 8.53 9.02 3gafB1 ASN 68 HA 0.13 0.09 0.81 -0.75 4.76 5.04 3gafB1 ASN 68 HB2 0.16 0.08 0.15 -0.04 2.88 3.23 3gafB1 ASN 68 HB3 -0.05 -0.00 0.19 -0.04 2.79 2.89 3gafB1 ASN 68 HD21 0.17 0.05 -0.02 -0.04 7.03 7.18 3gafB1 ASN 68 HD22 0.08 0.05 0.03 -0.04 7.74 7.85 3gafB1 VAL 69 H 0.07 0.19 -0.00 -0.55 8.24 7.95 3gafB1 VAL 69 HA 0.06 0.12 0.09 -0.75 4.13 3.64 3gafB1 VAL 69 HB 0.01 0.11 -0.01 -0.04 2.12 2.19 3gafB1 VAL 69 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 3gafB1 VAL 69 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.82 3gafB1 THR 70 H 0.05 -0.04 -0.46 -0.55 8.28 7.28 3gafB1 THR 70 HA 0.01 0.24 0.56 -0.75 4.39 4.45 3gafB1 THR 70 HB 0.06 0.02 0.06 -0.04 4.32 4.42 3gafB1 THR 70 HG23 -0.38 0.04 -0.17 -0.04 1.22 0.66 3gafB1 ASP 71 H 0.02 0.53 -0.35 -0.55 8.40 8.06 3gafB1 ASP 71 HA -0.01 0.15 0.82 -0.75 4.63 4.83 3gafB1 ASP 71 HB2 -0.19 0.03 -0.02 -0.04 2.71 2.49 3gafB1 ASP 71 HB3 -0.35 0.11 0.18 -0.04 2.70 2.61 3gafB1 GLU 72 H 0.02 0.22 0.14 -0.55 8.60 8.43 3gafB1 GLU 72 HA 0.04 0.13 0.25 -0.75 4.29 3.96 3gafB1 GLU 72 HB2 0.04 0.08 0.09 -0.04 2.09 2.25 3gafB1 GLU 72 HB3 0.03 -0.03 0.13 -0.04 1.99 2.08 3gafB1 GLU 72 HG2 0.03 0.05 -0.02 -0.04 2.34 2.36 3gafB1 GLU 72 HG3 0.03 -0.01 -0.20 -0.04 2.34 2.12 3gafB1 GLN 73 H 0.04 0.08 -0.10 -0.55 8.47 7.94 3gafB1 GLN 73 HA 0.06 0.13 0.43 -0.75 4.36 4.23 3gafB1 GLN 73 HB2 0.10 -0.04 0.03 -0.04 2.15 2.20 3gafB1 GLN 73 HB3 0.09 0.07 0.02 -0.04 2.02 2.16 3gafB1 GLN 73 HG2 0.04 0.07 0.01 -0.04 2.40 2.48 3gafB1 GLN 73 HG3 0.04 -0.07 0.05 -0.04 2.39 2.36 3gafB1 GLN 73 HE21 0.03 0.04 0.00 -0.04 6.97 7.00 3gafB1 GLN 73 HE22 0.02 -0.06 0.02 -0.04 7.69 7.63 3gafB1 HIS 74 H 0.16 0.04 -0.29 -0.55 8.41 7.77 3gafB1 HIS 74 HA 0.02 0.09 0.53 -0.75 4.63 4.51 3gafB1 HIS 74 HB2 0.04 0.29 0.16 -0.04 3.26 3.71 3gafB1 HIS 74 HB3 0.03 -0.08 -0.03 -0.04 3.20 3.08 3gafB1 HIS 74 HD2 0.02 -0.03 -0.12 -0.04 6.97 6.80 3gafB1 HIS 74 HE1 0.03 0.04 0.01 -0.04 7.75 7.78 3gafB1 ARG 75 H 0.11 0.46 -0.14 -0.55 8.46 8.33 3gafB1 ARG 75 HA 0.06 -0.00 0.35 -0.75 4.34 4.00 3gafB1 ARG 75 HB2 0.05 0.07 0.11 -0.04 1.90 2.09 3gafB1 ARG 75 HB3 0.04 0.01 -0.03 -0.04 1.80 1.77 3gafB1 ARG 75 HG2 0.05 -0.10 -0.01 -0.04 1.67 1.57 3gafB1 ARG 75 HG3 0.06 0.13 -0.08 -0.04 1.67 1.74 3gafB1 ARG 75 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 3gafB1 ARG 75 HD3 0.04 0.27 0.08 -0.04 3.22 3.57 3gafB1 GLU 76 H 0.05 0.57 -0.04 -0.55 8.60 8.64 3gafB1 GLU 76 HA 0.03 0.05 0.42 -0.75 4.29 4.04 3gafB1 GLU 76 HB2 0.04 0.01 0.11 -0.04 2.09 2.20 3gafB1 GLU 76 HB3 0.03 -0.00 0.04 -0.04 1.99 2.02 3gafB1 GLU 76 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 3gafB1 GLU 76 HG3 0.03 0.13 0.08 -0.04 2.34 2.55 3gafB1 ALA 77 H 0.04 0.53 -0.22 -0.55 8.40 8.20 3gafB1 ALA 77 HA 0.00 0.00 0.50 -0.75 4.34 4.09 3gafB1 ALA 77 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 3gafB1 VAL 78 H 0.02 0.49 -0.18 -0.55 8.24 8.02 3gafB1 VAL 78 HA -0.01 0.01 0.41 -0.75 4.13 3.79 3gafB1 VAL 78 HB 0.02 0.15 0.12 -0.04 2.12 2.37 3gafB1 VAL 78 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.75 3gafB1 VAL 78 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 3gafB1 ILE 79 H 0.01 0.41 -0.12 -0.55 8.25 8.00 3gafB1 ILE 79 HA -0.03 0.05 0.35 -0.75 4.18 3.80 3gafB1 ILE 79 HB -0.00 0.08 0.11 -0.04 1.89 2.04 3gafB1 ILE 79 HG12 0.02 0.15 0.07 -0.04 1.49 1.69 3gafB1 ILE 79 HG13 0.03 -0.04 -0.06 -0.04 1.21 1.10 3gafB1 ILE 79 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.68 3gafB1 ILE 79 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 3gafB1 LYS 80 H -0.02 0.49 -0.15 -0.55 8.42 8.19 3gafB1 LYS 80 HA -0.06 0.05 0.40 -0.75 4.32 3.95 3gafB1 LYS 80 HB2 -0.01 0.05 0.09 -0.04 1.87 1.95 3gafB1 LYS 80 HB3 -0.02 0.07 0.13 -0.04 1.79 1.93 3gafB1 LYS 80 HG2 -0.03 -0.02 -0.20 -0.04 1.46 1.18 3gafB1 LYS 80 HG3 -0.02 -0.00 0.00 -0.04 1.46 1.40 3gafB1 LYS 80 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 3gafB1 LYS 80 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3gafB1 LYS 80 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 3gafB1 LYS 80 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 3gafB1 ALA 81 H -0.03 0.56 -0.14 -0.55 8.40 8.24 3gafB1 ALA 81 HA -0.06 -0.01 0.44 -0.75 4.34 3.97 3gafB1 ALA 81 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 3gafB1 ALA 82 H -0.02 0.54 -0.27 -0.55 8.40 8.10 3gafB1 ALA 82 HA 0.06 -0.01 0.42 -0.75 4.34 4.05 3gafB1 ALA 82 HB3 0.03 0.04 0.04 -0.04 1.41 1.49 3gafB1 LEU 83 H -0.07 0.47 -0.17 -0.55 8.37 8.06 3gafB1 LEU 83 HA -0.03 0.02 0.26 -0.75 4.35 3.85 3gafB1 LEU 83 HB2 -0.10 0.04 0.11 -0.04 1.64 1.65 3gafB1 LEU 83 HB3 -0.07 -0.00 -0.08 -0.04 1.64 1.44 3gafB1 LEU 83 HG -0.25 0.17 -0.02 -0.04 1.64 1.50 3gafB1 LEU 83 HD13 -0.53 -0.02 -0.08 -0.04 0.93 0.25 3gafB1 LEU 83 HD23 -0.16 0.01 -0.22 -0.04 0.89 0.47 3gafB1 ASP 84 H -0.06 0.60 -0.07 -0.55 8.40 8.32 3gafB1 ASP 84 HA -0.05 0.03 0.41 -0.75 4.63 4.27 3gafB1 ASP 84 HB2 -0.07 0.02 0.14 -0.04 2.71 2.76 3gafB1 ASP 84 HB3 -0.07 -0.05 -0.01 -0.04 2.70 2.54 3gafB1 GLN 85 H -0.16 0.47 -0.18 -0.55 8.47 8.05 3gafB1 GLN 85 HA -0.28 0.01 0.46 -0.75 4.36 3.80 3gafB1 GLN 85 HB2 -0.34 -0.06 0.10 -0.04 2.15 1.80 3gafB1 GLN 85 HB3 -0.63 0.07 0.11 -0.04 2.02 1.53 3gafB1 GLN 85 HG2 -0.93 -0.09 -0.09 -0.04 2.40 1.25 3gafB1 GLN 85 HG3 -1.91 0.05 -0.20 -0.04 2.39 0.29 3gafB1 GLN 85 HE21 -0.15 -0.05 -0.00 -0.04 6.97 6.73 3gafB1 GLN 85 HE22 -0.22 -0.01 -0.00 -0.04 7.69 7.42 3gafB1 PHE 86 H -0.06 0.52 -0.05 -0.55 8.34 8.20 3gafB1 PHE 86 HA -0.01 0.20 0.94 -0.75 4.62 5.00 3gafB1 PHE 86 HB2 -0.01 0.13 0.08 -0.04 3.15 3.32 3gafB1 PHE 86 HB3 -0.00 0.01 0.13 -0.04 3.06 3.15 3gafB1 PHE 86 HD2 -0.00 0.06 -0.08 -0.04 7.28 7.22 3gafB1 PHE 86 HE2 0.00 -0.03 -0.20 -0.04 7.38 7.11 3gafB1 PHE 86 HZ 0.01 -0.11 -0.28 -0.04 7.32 6.90 3gafB1 GLY 87 H 0.03 0.43 0.00 -0.55 8.43 8.35 3gafB1 GLY 87 HA2 0.02 0.05 0.38 -0.51 4.01 3.94 3gafB1 GLY 87 HA3 0.05 0.05 0.35 -0.51 4.01 3.95 3gafB1 LYS 88 H 0.08 0.27 -0.39 -0.55 8.42 7.82 3gafB1 LYS 88 HA 0.02 0.03 0.47 -0.75 4.32 4.09 3gafB1 LYS 88 HB2 0.03 0.03 0.05 -0.04 1.87 1.94 3gafB1 LYS 88 HB3 0.03 0.12 -0.19 -0.04 1.79 1.72 3gafB1 LYS 88 HG2 0.04 0.09 -0.16 -0.04 1.46 1.39 3gafB1 LYS 88 HG3 0.03 -0.11 -0.39 -0.04 1.46 0.94 3gafB1 LYS 88 HD2 0.01 0.04 -0.07 -0.04 1.69 1.63 3gafB1 LYS 88 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.58 3gafB1 LYS 88 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 3gafB1 LYS 88 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3gafB1 ILE 89 H 0.04 0.33 0.06 -0.55 8.25 8.13 3gafB1 ILE 89 HA 0.03 0.12 0.73 -0.75 4.18 4.30 3gafB1 ILE 89 HB 0.06 -0.00 0.04 -0.04 1.89 1.94 3gafB1 ILE 89 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.38 3gafB1 ILE 89 HG13 -0.03 -0.03 -0.57 -0.04 1.21 0.54 3gafB1 ILE 89 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 3gafB1 ILE 89 HD13 -0.11 0.01 -0.04 -0.04 0.88 0.70 3gafB1 THR 90 H 0.02 0.44 0.38 -0.55 8.28 8.57 3gafB1 THR 90 HA 0.01 0.32 1.19 -0.75 4.39 5.16 3gafB1 THR 90 HB -0.01 0.15 0.21 -0.04 4.32 4.62 3gafB1 THR 90 HG23 0.00 0.03 -0.11 -0.04 1.22 1.10 3gafB1 VAL 91 H 0.02 0.43 0.42 -0.55 8.24 8.57 3gafB1 VAL 91 HA 0.03 0.35 1.05 -0.75 4.13 4.81 3gafB1 VAL 91 HB 0.06 -0.13 -0.02 -0.04 2.12 1.99 3gafB1 VAL 91 HG13 0.18 -0.01 -0.16 -0.04 0.97 0.93 3gafB1 VAL 91 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.72 3gafB1 LEU 92 H 0.05 0.76 0.41 -0.55 8.37 9.04 3gafB1 LEU 92 HA 0.05 0.17 1.01 -0.75 4.35 4.83 3gafB1 LEU 92 HB2 0.03 0.03 -0.03 -0.04 1.64 1.63 3gafB1 LEU 92 HB3 0.02 0.03 0.14 -0.04 1.64 1.79 3gafB1 LEU 92 HG 0.02 -0.07 -0.32 -0.04 1.64 1.23 3gafB1 LEU 92 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 3gafB1 LEU 92 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.66 3gafB1 VAL 93 H 0.03 0.91 0.33 -0.55 8.24 8.97 3gafB1 VAL 93 HA 0.02 0.29 1.08 -0.75 4.13 4.77 3gafB1 VAL 93 HB -0.07 -0.08 0.22 -0.04 2.12 2.15 3gafB1 VAL 93 HG13 -0.08 -0.03 -0.18 -0.04 0.97 0.63 3gafB1 VAL 93 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76 3gafB1 ASN 94 H 0.00 0.90 0.31 -0.55 8.53 9.20 3gafB1 ASN 94 HA -0.00 -0.06 0.72 -0.75 4.76 4.66 3gafB1 ASN 94 HB2 0.00 0.05 0.31 -0.04 2.88 3.19 3gafB1 ASN 94 HB3 -0.01 0.02 0.12 -0.04 2.79 2.88 3gafB1 ASN 94 HD21 0.01 0.04 -0.07 -0.04 7.03 6.97 3gafB1 ASN 94 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 3gafB1 ASN 95 H -0.02 0.03 0.25 -0.55 8.53 8.24 3gafB1 ASN 95 HA -0.02 0.17 0.81 -0.75 4.76 4.96 3gafB1 ASN 95 HB2 -0.04 -0.02 -0.08 -0.04 2.88 2.69 3gafB1 ASN 95 HB3 -0.03 0.39 0.13 -0.04 2.79 3.24 3gafB1 ASN 95 HD21 -0.02 -0.20 0.08 -0.04 7.03 6.86 3gafB1 ASN 95 HD22 -0.02 0.29 -0.01 -0.04 7.74 7.96 3gafB1 ALA 96 H -0.01 -0.12 0.02 -0.55 8.40 7.74 3gafB1 ALA 96 HA -0.00 0.02 0.46 -0.75 4.34 4.07 3gafB1 ALA 96 HB3 -0.00 -0.05 0.04 -0.04 1.41 1.36 3gafB1 GLY 97 H -0.01 0.25 0.31 -0.55 8.43 8.43 3gafB1 GLY 97 HA2 -0.09 0.12 0.30 -0.51 4.01 3.83 3gafB1 GLY 97 HA3 -0.05 0.19 0.28 -0.51 4.01 3.92 3gafB1 GLY 98 H -0.01 0.33 0.16 -0.55 8.43 8.36 3gafB1 GLY 98 HA2 0.09 0.09 0.30 -0.51 4.01 3.98 3gafB1 GLY 98 HA3 0.07 0.01 0.70 -0.51 4.01 4.27 3gafB1 GLY 99 H 0.10 0.08 0.15 -0.55 8.43 8.21 3gafB1 GLY 99 HA2 0.14 0.00 0.34 -0.51 4.01 3.98 3gafB1 GLY 99 HA3 0.15 0.16 0.79 -0.51 4.01 4.59 3gafB1 GLY 100 H 0.02 0.21 0.10 -0.55 8.43 8.22 3gafB1 GLY 100 HA2 -0.50 0.09 0.32 -0.51 4.01 3.40 3gafB1 GLY 100 HA3 -0.16 0.08 0.44 -0.51 4.01 3.86 3gafB1 PRO 101 HA 0.00 0.36 0.60 -0.51 4.44 4.89 3gafB1 PRO 101 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.26 3gafB1 PRO 101 HB3 -0.01 0.07 0.12 -0.04 2.02 2.17 3gafB1 PRO 101 HG2 -0.05 0.03 0.09 -0.04 2.03 2.07 3gafB1 PRO 101 HG3 -0.07 0.04 0.09 -0.04 2.03 2.05 3gafB1 PRO 101 HD2 -0.07 0.10 0.19 -0.04 3.68 3.87 3gafB1 PRO 101 HD3 -0.17 0.11 0.25 -0.04 3.65 3.80 3gafB1 LYS 102 H 0.06 0.50 0.36 -0.55 8.42 8.78 3gafB1 LYS 102 HA 0.05 0.18 0.79 -0.75 4.32 4.58 3gafB1 LYS 102 HB2 0.10 -0.16 0.01 -0.04 1.87 1.78 3gafB1 LYS 102 HB3 0.08 0.05 0.04 -0.04 1.79 1.93 3gafB1 LYS 102 HG2 0.05 0.19 -0.63 -0.04 1.46 1.03 3gafB1 LYS 102 HG3 0.08 -0.09 -0.09 -0.04 1.46 1.33 3gafB1 LYS 102 HD2 0.07 -0.05 0.01 -0.04 1.69 1.68 3gafB1 LYS 102 HD3 0.05 0.09 0.06 -0.04 1.68 1.84 3gafB1 LYS 102 HE2 0.11 -0.02 -0.03 -0.04 2.99 3.01 3gafB1 LYS 102 HE3 0.06 -0.01 -0.00 -0.04 2.99 3.01 3gafB1 PRO 103 HA 0.10 0.05 0.55 -0.51 4.44 4.62 3gafB1 PRO 103 HB2 0.07 -0.10 -0.01 -0.04 2.28 2.20 3gafB1 PRO 103 HB3 0.06 0.10 0.11 -0.04 2.02 2.25 3gafB1 PRO 103 HG2 0.04 -0.02 -0.00 -0.04 2.03 2.00 3gafB1 PRO 103 HG3 0.04 0.12 0.04 -0.04 2.03 2.18 3gafB1 PRO 103 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 3gafB1 PRO 103 HD3 0.04 0.18 0.14 -0.04 3.65 3.97 3gafB1 PHE 104 H 0.24 0.15 0.22 -0.55 8.34 8.40 3gafB1 PHE 104 HA 0.07 0.07 0.49 -0.75 4.62 4.49 3gafB1 PHE 104 HB2 0.04 -0.04 0.20 -0.04 3.15 3.31 3gafB1 PHE 104 HB3 0.03 0.00 0.17 -0.04 3.06 3.22 3gafB1 PHE 104 HD2 0.03 -0.04 0.00 -0.04 7.28 7.23 3gafB1 PHE 104 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.36 3gafB1 PHE 104 HZ -0.01 0.03 0.00 -0.04 7.32 7.30 3gafB1 ASP 105 H 0.08 0.01 -0.30 -0.55 8.40 7.64 3gafB1 ASP 105 HA -0.28 0.24 0.66 -0.75 4.63 4.49 3gafB1 ASP 105 HB2 -0.03 0.04 0.15 -0.04 2.71 2.83 3gafB1 ASP 105 HB3 0.04 -0.01 0.03 -0.04 2.70 2.72 3gafB1 MET 106 H -0.04 0.30 -0.69 -0.55 8.47 7.49 3gafB1 MET 106 HA 0.01 0.02 0.34 -0.75 4.52 4.14 3gafB1 MET 106 HB2 0.07 -0.06 0.07 -0.04 2.15 2.19 3gafB1 MET 106 HB3 0.06 0.19 0.06 -0.04 2.03 2.30 3gafB1 MET 106 HG2 0.04 0.08 -0.06 -0.04 2.63 2.64 3gafB1 MET 106 HG3 0.10 0.05 -0.32 -0.04 2.56 2.35 3gafB1 MET 106 HE3 0.19 -0.00 -0.11 -0.04 2.10 2.14 3gafB1 PRO 107 HA -0.01 0.18 0.62 -0.51 4.44 4.72 3gafB1 PRO 107 HB2 0.02 -0.15 0.06 -0.04 2.28 2.17 3gafB1 PRO 107 HB3 0.00 0.13 0.17 -0.04 2.02 2.28 3gafB1 PRO 107 HG2 0.03 -0.12 0.10 -0.04 2.03 2.00 3gafB1 PRO 107 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 3gafB1 PRO 107 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 3gafB1 PRO 107 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 3gafB1 MET 108 H 0.01 0.21 0.20 -0.55 8.47 8.34 3gafB1 MET 108 HA 0.06 0.12 0.35 -0.75 4.52 4.29 3gafB1 MET 108 HB2 0.01 0.00 0.17 -0.04 2.15 2.29 3gafB1 MET 108 HB3 0.03 0.03 0.03 -0.04 2.03 2.08 3gafB1 MET 108 HG2 -0.06 0.05 0.08 -0.04 2.63 2.66 3gafB1 MET 108 HG3 -0.05 0.05 0.05 -0.04 2.56 2.57 3gafB1 MET 108 HE3 -0.12 -0.01 0.02 -0.04 2.10 1.96 3gafB1 SER 109 H 0.05 0.09 -0.17 -0.55 8.46 7.89 3gafB1 SER 109 HA 0.12 0.09 0.43 -0.75 4.49 4.37 3gafB1 SER 109 HB2 0.04 0.05 0.01 -0.04 3.95 4.01 3gafB1 SER 109 HB3 0.04 0.04 0.07 -0.04 3.93 4.04 3gafB1 ASP 110 H 0.09 0.22 -0.32 -0.55 8.40 7.85 3gafB1 ASP 110 HA 0.16 0.07 0.61 -0.75 4.63 4.72 3gafB1 ASP 110 HB2 0.10 0.19 0.10 -0.04 2.71 3.06 3gafB1 ASP 110 HB3 0.12 -0.01 -0.07 -0.04 2.70 2.70 3gafB1 PHE 111 H 0.26 0.41 -0.09 -0.55 8.34 8.37 3gafB1 PHE 111 HA 0.13 -0.02 0.45 -0.75 4.62 4.42 3gafB1 PHE 111 HB2 0.04 0.06 0.05 -0.04 3.15 3.25 3gafB1 PHE 111 HB3 0.04 0.08 0.14 -0.04 3.06 3.28 3gafB1 PHE 111 HD2 0.03 -0.02 -0.16 -0.04 7.28 7.10 3gafB1 PHE 111 HE2 -0.06 0.00 -0.14 -0.04 7.38 7.14 3gafB1 PHE 111 HZ 0.10 0.05 -0.02 -0.04 7.32 7.40 3gafB1 GLU 112 H 0.29 0.66 -0.04 -0.55 8.60 8.97 3gafB1 GLU 112 HA 0.18 0.05 0.47 -0.75 4.29 4.23 3gafB1 GLU 112 HB2 0.20 0.05 0.05 -0.04 2.09 2.35 3gafB1 GLU 112 HB3 0.17 -0.03 0.05 -0.04 1.99 2.14 3gafB1 GLU 112 HG2 0.19 -0.02 0.03 -0.04 2.34 2.49 3gafB1 GLU 112 HG3 0.19 0.31 0.10 -0.04 2.34 2.90 3gafB1 TRP 113 H 0.31 0.37 -0.44 -0.55 7.97 7.66 3gafB1 TRP 113 HA -0.01 0.00 0.47 -0.75 4.62 4.33 3gafB1 TRP 113 HB2 0.02 0.12 0.16 -0.04 3.23 3.49 3gafB1 TRP 113 HB3 0.00 0.14 0.17 -0.04 3.23 3.50 3gafB1 TRP 113 HD1 -0.01 0.01 -0.12 -0.04 7.22 7.07 3gafB1 TRP 113 HE1 -0.00 -0.03 -0.08 -0.04 10.20 10.05 3gafB1 TRP 113 HE3 0.02 0.04 0.03 -0.04 7.59 7.63 3gafB1 TRP 113 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 3gafB1 TRP 113 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.13 3gafB1 TRP 113 HH2 0.00 -0.04 -0.05 -0.04 7.19 7.07 3gafB1 ALA 114 H 0.00 0.43 -0.25 -0.55 8.40 8.04 3gafB1 ALA 114 HA -0.32 0.04 0.41 -0.75 4.34 3.72 3gafB1 ALA 114 HB3 -0.25 0.06 0.02 -0.04 1.41 1.19 3gafB1 PHE 115 H -0.09 0.28 -0.23 -0.55 8.34 7.75 3gafB1 PHE 115 HA -0.47 0.07 0.65 -0.75 4.62 4.11 3gafB1 PHE 115 HB2 -0.48 0.14 0.19 -0.04 3.15 2.96 3gafB1 PHE 115 HB3 -1.01 -0.02 0.05 -0.04 3.06 2.03 3gafB1 PHE 115 HD2 -0.33 0.09 0.07 -0.04 7.28 7.07 3gafB1 PHE 115 HE2 -0.49 0.03 -0.01 -0.04 7.38 6.87 3gafB1 PHE 115 HZ -0.10 0.00 -0.23 -0.04 7.32 6.95 3gafB1 LYS 116 H -0.40 0.53 -0.01 -0.55 8.42 7.98 3gafB1 LYS 116 HA -0.36 -0.02 0.42 -0.75 4.32 3.60 3gafB1 LEU 117 H -0.78 0.50 -0.28 -0.55 8.37 7.27 3gafB1 LEU 117 HA -0.48 0.02 0.41 -0.75 4.35 3.55 3gafB1 LEU 117 HB2 -1.50 -0.04 -0.01 -0.04 1.64 0.05 3gafB1 LEU 117 HB3 -0.80 0.13 0.07 -0.04 1.64 0.99 3gafB1 LEU 117 HG -0.24 -0.00 -0.39 -0.04 1.64 0.96 3gafB1 LEU 117 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 3gafB1 LEU 117 HD23 -0.02 0.02 -0.31 -0.04 0.89 0.55 3gafB1 ASN 118 H -0.44 0.54 -0.02 -0.55 8.53 8.07 3gafB1 ASN 118 HA -0.20 0.14 0.67 -0.75 4.76 4.62 3gafB1 ASN 118 HB2 -0.45 0.17 0.16 -0.04 2.88 2.71 3gafB1 ASN 118 HB3 -0.31 -0.00 0.01 -0.04 2.79 2.44 3gafB1 ASN 118 HD21 -0.14 0.38 0.22 -0.04 7.03 7.45 3gafB1 ASN 118 HD22 -0.43 -0.03 0.09 -0.04 7.74 7.33 3gafB1 LEU 119 H -0.31 0.37 -0.04 -0.55 8.37 7.85 3gafB1 LEU 119 HA -0.04 0.21 0.87 -0.75 4.35 4.63 3gafB1 LEU 119 HB2 -0.19 0.04 0.02 -0.04 1.64 1.48 3gafB1 LEU 119 HB3 -0.13 0.02 0.19 -0.04 1.64 1.68 3gafB1 LEU 119 HG 0.19 -0.04 -0.30 -0.04 1.64 1.45 3gafB1 LEU 119 HD13 0.04 0.01 -0.17 -0.04 0.93 0.76 3gafB1 LEU 119 HD23 0.28 -0.00 -0.05 -0.04 0.89 1.07 3gafB1 PHE 120 H -0.16 0.62 0.19 -0.55 8.34 8.43 3gafB1 PHE 120 HA 0.08 0.03 0.34 -0.75 4.62 4.33 3gafB1 PHE 120 HB2 -0.01 0.08 0.14 -0.04 3.15 3.32 3gafB1 PHE 120 HB3 0.05 -0.01 0.06 -0.04 3.06 3.12 3gafB1 PHE 120 HD2 0.03 -0.02 -0.05 -0.04 7.28 7.21 3gafB1 PHE 120 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 3gafB1 PHE 120 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 3gafB1 SER 121 H 0.02 0.25 -0.38 -0.55 8.46 7.81 3gafB1 SER 121 HA 0.07 0.06 0.30 -0.75 4.49 4.16 3gafB1 SER 121 HB2 -0.01 -0.02 -0.13 -0.04 3.95 3.75 3gafB1 SER 121 HB3 -0.07 0.11 -0.02 -0.04 3.93 3.91 3gafB1 LEU 122 H 0.04 0.21 -0.38 -0.55 8.37 7.69 3gafB1 LEU 122 HA 0.03 0.04 0.47 -0.75 4.35 4.13 3gafB1 LEU 122 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 3gafB1 LEU 122 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 3gafB1 LEU 122 HG 0.01 0.10 0.14 -0.04 1.64 1.84 3gafB1 LEU 122 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.78 3gafB1 LEU 122 HD23 -0.03 -0.01 0.07 -0.04 0.89 0.88 3gafB1 PHE 123 H 0.23 0.55 -0.10 -0.55 8.34 8.47 3gafB1 PHE 123 HA 0.02 0.07 0.53 -0.75 4.62 4.50 3gafB1 PHE 123 HB2 0.06 0.02 0.05 -0.04 3.15 3.24 3gafB1 PHE 123 HB3 0.07 0.02 0.12 -0.04 3.06 3.23 3gafB1 PHE 123 HD2 0.01 0.00 -0.05 -0.04 7.28 7.20 3gafB1 PHE 123 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.28 3gafB1 PHE 123 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 3gafB1 ARG 124 H 0.17 0.56 -0.05 -0.55 8.46 8.60 3gafB1 ARG 124 HA -0.18 0.01 0.37 -0.75 4.34 3.78 3gafB1 ARG 124 HB2 0.09 0.01 0.12 -0.04 1.90 2.08 3gafB1 ARG 124 HB3 0.05 0.13 0.13 -0.04 1.80 2.06 3gafB1 ARG 124 HG2 0.03 -0.06 -0.04 -0.04 1.67 1.56 3gafB1 ARG 124 HG3 0.00 -0.01 -0.25 -0.04 1.67 1.38 3gafB1 ARG 124 HD2 -0.07 -0.02 0.08 -0.04 3.22 3.17 3gafB1 ARG 124 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 3gafB1 LEU 125 H -0.00 0.46 -0.27 -0.55 8.37 8.01 3gafB1 LEU 125 HA -0.01 -0.02 0.33 -0.75 4.35 3.90 3gafB1 LEU 125 HB2 0.01 0.27 0.17 -0.04 1.64 2.05 3gafB1 LEU 125 HB3 0.00 0.07 -0.04 -0.04 1.64 1.63 3gafB1 LEU 125 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 3gafB1 LEU 125 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.90 3gafB1 LEU 125 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 3gafB1 SER 126 H -0.07 0.44 -0.27 -0.55 8.46 8.02 3gafB1 SER 126 HA -0.04 0.03 0.53 -0.75 4.49 4.26 3gafB1 SER 126 HB2 -0.16 0.12 0.16 -0.04 3.95 4.03 3gafB1 SER 126 HB3 -0.06 -0.03 -0.04 -0.04 3.93 3.76 3gafB1 GLN 127 H -0.31 0.54 -0.08 -0.55 8.47 8.07 3gafB1 GLN 127 HA -0.19 0.03 0.44 -0.75 4.36 3.89 3gafB1 GLN 127 HB2 -0.27 0.17 0.19 -0.04 2.15 2.21 3gafB1 GLN 127 HB3 -0.17 -0.05 -0.04 -0.04 2.02 1.72 3gafB1 GLN 127 HG2 -0.40 -0.01 0.00 -0.04 2.40 1.95 3gafB1 GLN 127 HG3 -1.15 0.07 -0.05 -0.04 2.39 1.22 3gafB1 GLN 127 HE21 0.11 -0.04 -0.03 -0.04 6.97 6.96 3gafB1 GLN 127 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.62 3gafB1 LEU 128 H -0.07 0.49 -0.15 -0.55 8.37 8.08 3gafB1 LEU 128 HA -0.00 0.02 0.44 -0.75 4.35 4.05 3gafB1 LEU 128 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 3gafB1 LEU 128 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.56 3gafB1 LEU 128 HG -0.03 0.14 -0.01 -0.04 1.64 1.70 3gafB1 LEU 128 HD13 0.01 -0.04 -0.20 -0.04 0.93 0.67 3gafB1 LEU 128 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 3gafB1 ALA 129 H 0.00 0.41 -0.21 -0.55 8.40 8.05 3gafB1 ALA 129 HA 0.17 0.02 0.37 -0.75 4.34 4.14 3gafB1 ALA 129 HB3 0.03 -0.00 0.02 -0.04 1.41 1.42 3gafB1 ALA 130 H -0.03 0.46 -0.22 -0.55 8.40 8.07 3gafB1 ALA 130 HA -0.01 0.00 0.23 -0.75 4.34 3.80 3gafB1 ALA 130 HB3 -0.05 0.04 0.05 -0.04 1.41 1.40 3gafB1 PRO 131 HA -0.10 0.05 0.43 -0.51 4.44 4.32 3gafB1 PRO 131 HB2 -0.43 0.03 -0.00 -0.04 2.28 1.83 3gafB1 PRO 131 HB3 -0.16 -0.02 0.08 -0.04 2.02 1.88 3gafB1 PRO 131 HG2 -0.15 0.03 0.06 -0.04 2.03 1.92 3gafB1 PRO 131 HG3 -0.10 -0.02 0.06 -0.04 2.03 1.93 3gafB1 PRO 131 HD2 -0.11 0.26 -0.33 -0.04 3.68 3.47 3gafB1 PRO 131 HD3 -0.08 0.19 0.08 -0.04 3.65 3.79 3gafB1 HIS 132 H -0.23 0.26 -0.26 -0.55 8.41 7.64 3gafB1 HIS 132 HA -0.00 0.01 0.57 -0.75 4.63 4.45 3gafB1 HIS 132 HB2 0.00 0.16 0.13 -0.04 3.26 3.51 3gafB1 HIS 132 HB3 0.01 -0.08 0.07 -0.04 3.20 3.16 3gafB1 HIS 132 HD2 0.00 0.02 -0.00 -0.04 6.97 6.95 3gafB1 HIS 132 HE1 -0.00 -0.07 -0.01 -0.04 7.75 7.63 3gafB1 MET 133 H 0.06 0.46 -0.02 -0.55 8.47 8.42 3gafB1 MET 133 HA 0.03 0.24 0.61 -0.75 4.52 4.65 3gafB1 MET 133 HB2 0.01 0.04 -0.02 -0.04 2.15 2.14 3gafB1 MET 133 HB3 0.01 0.00 -0.27 -0.04 2.03 1.73 3gafB1 MET 133 HG2 0.03 0.05 -0.24 -0.04 2.63 2.43 3gafB1 MET 133 HG3 0.05 0.11 -0.17 -0.04 2.56 2.51 3gafB1 MET 133 HE3 0.02 -0.00 -0.42 -0.04 2.10 1.65 3gafB1 GLN 134 H -0.01 0.57 -0.06 -0.55 8.47 8.42 3gafB1 GLN 134 HA -0.01 0.22 0.57 -0.75 4.36 4.39 3gafB1 GLN 134 HB2 -0.03 -0.01 0.14 -0.04 2.15 2.22 3gafB1 GLN 134 HB3 -0.03 0.05 0.16 -0.04 2.02 2.17 3gafB1 GLN 134 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.27 3gafB1 GLN 134 HG3 -0.01 0.13 0.14 -0.04 2.39 2.60 3gafB1 GLN 134 HE21 -0.01 -0.08 -0.01 -0.04 6.97 6.83 3gafB1 GLN 134 HE22 -0.01 0.08 0.04 -0.04 7.69 7.76 3gafB1 LYS 135 H -0.00 0.42 -0.10 -0.55 8.42 8.18 3gafB1 LYS 135 HA 0.00 -0.03 0.41 -0.75 4.32 3.95 3gafB1 LYS 135 HB2 0.05 0.16 0.21 -0.04 1.87 2.25 3gafB1 LYS 135 HB3 0.03 -0.07 0.09 -0.04 1.79 1.79 3gafB1 LYS 135 HG2 -0.02 -0.02 0.12 -0.04 1.46 1.50 3gafB1 LYS 135 HG3 -0.01 0.00 0.09 -0.04 1.46 1.50 3gafB1 LYS 135 HD2 0.03 -0.00 0.04 -0.04 1.69 1.72 3gafB1 LYS 135 HD3 0.01 -0.03 0.05 -0.04 1.68 1.66 3gafB1 LYS 135 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3gafB1 LYS 135 HE3 0.00 -0.06 0.00 -0.04 2.99 2.89 3gafB1 ALA 136 H 0.03 0.45 -0.16 -0.55 8.40 8.17 3gafB1 ALA 136 HA 0.02 -0.02 0.47 -0.75 4.34 4.05 3gafB1 ALA 136 HB3 0.02 -0.01 0.18 -0.04 1.41 1.56 3gafB1 GLY 137 H 0.00 0.40 -0.68 -0.55 8.43 7.60 3gafB1 GLY 137 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 3gafB1 GLY 137 HA3 -0.00 -0.05 0.45 -0.51 4.01 3.90 3gafB1 GLY 138 H -0.00 0.56 -0.02 -0.55 8.43 8.42 3gafB1 GLY 138 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 3gafB1 GLY 138 HA3 -0.01 0.13 0.91 -0.51 4.01 4.52 3gafB1 GLY 139 H -0.02 0.50 0.31 -0.55 8.43 8.69 3gafB1 GLY 139 HA2 -0.02 0.20 0.76 -0.51 4.01 4.45 3gafB1 GLY 139 HA3 -0.00 -0.08 0.32 -0.51 4.01 3.74 3gafB1 ALA 140 H -0.01 0.55 0.45 -0.55 8.40 8.85 3gafB1 ALA 140 HA -0.02 0.20 1.00 -0.75 4.34 4.77 3gafB1 ALA 140 HB3 -0.03 0.03 0.08 -0.04 1.41 1.44 3gafB1 ILE 141 H -0.01 0.76 0.36 -0.55 8.25 8.81 3gafB1 ILE 141 HA 0.02 0.18 0.98 -0.75 4.18 4.61 3gafB1 ILE 141 HB 0.00 0.01 0.17 -0.04 1.89 2.03 3gafB1 ILE 141 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 3gafB1 ILE 141 HG13 -0.00 0.07 -0.22 -0.04 1.21 1.02 3gafB1 ILE 141 HG23 0.01 -0.04 -0.07 -0.04 0.93 0.79 3gafB1 ILE 141 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 3gafB1 LEU 142 H 0.03 0.75 0.40 -0.55 8.37 9.01 3gafB1 LEU 142 HA 0.02 0.32 0.88 -0.75 4.35 4.81 3gafB1 LEU 142 HB2 0.07 0.12 -0.17 -0.04 1.64 1.62 3gafB1 LEU 142 HB3 0.06 -0.10 0.08 -0.04 1.64 1.65 3gafB1 LEU 142 HG 0.02 -0.08 -0.39 -0.04 1.64 1.16 3gafB1 LEU 142 HD13 0.04 0.04 -0.28 -0.04 0.93 0.68 3gafB1 LEU 142 HD23 0.08 0.00 -0.13 -0.04 0.89 0.80 3gafB1 ASN 143 H 0.01 0.69 0.35 -0.55 8.53 9.03 3gafB1 ASN 143 HA -0.00 0.18 1.05 -0.75 4.76 5.23 3gafB1 ASN 143 HB2 0.00 -0.03 0.10 -0.04 2.88 2.91 3gafB1 ASN 143 HB3 -0.01 0.03 -0.03 -0.04 2.79 2.75 3gafB1 ASN 143 HD21 0.03 -0.01 -0.13 -0.04 7.03 6.88 3gafB1 ASN 143 HD22 0.02 0.02 -0.08 -0.04 7.74 7.66 3gafB1 ILE 144 H -0.01 0.70 0.26 -0.55 8.25 8.64 3gafB1 ILE 144 HA -0.00 0.07 0.96 -0.75 4.18 4.45 3gafB1 ILE 144 HB -0.02 0.05 0.32 -0.04 1.89 2.20 3gafB1 ILE 144 HG12 -0.02 0.08 -0.18 -0.04 1.49 1.33 3gafB1 ILE 144 HG13 -0.03 -0.11 -0.04 -0.04 1.21 1.00 3gafB1 ILE 144 HG23 -0.00 0.00 0.04 -0.04 0.93 0.93 3gafB1 ILE 144 HD13 -0.01 -0.00 -0.19 -0.04 0.88 0.64 3gafB1 SER 145 H -0.01 0.57 0.21 -0.55 8.46 8.68 3gafB1 SER 145 HA -0.07 0.14 0.63 -0.75 4.49 4.44 3gafB1 SER 145 HB2 -0.03 0.03 -0.10 -0.04 3.95 3.82 3gafB1 SER 145 HB3 -0.02 0.01 -0.08 -0.04 3.93 3.80 3gafB1 SER 146 H -0.05 0.30 0.20 -0.55 8.46 8.37 3gafB1 SER 146 HA 0.02 0.22 0.79 -0.75 4.49 4.77 3gafB1 SER 146 HB2 0.08 0.18 -0.06 -0.04 3.95 4.11 3gafB1 SER 146 HB3 -0.12 0.01 -0.07 -0.04 3.93 3.72 3gafB1 MET 147 H 0.03 0.33 0.10 -0.55 8.47 8.39 3gafB1 MET 147 HA 0.01 0.13 0.55 -0.75 4.52 4.46 3gafB1 MET 147 HB2 0.03 0.01 0.05 -0.04 2.15 2.20 3gafB1 MET 147 HB3 0.02 0.02 0.04 -0.04 2.03 2.07 3gafB1 MET 147 HG2 0.02 0.02 -0.13 -0.04 2.63 2.49 3gafB1 MET 147 HG3 0.02 0.11 -0.23 -0.04 2.56 2.42 3gafB1 MET 147 HE3 0.02 0.06 -0.08 -0.04 2.10 2.06 3gafB1 ALA 148 H 0.08 0.10 -0.24 -0.55 8.40 7.79 3gafB1 ALA 148 HA 0.05 0.07 0.37 -0.75 4.34 4.08 3gafB1 ALA 148 HB3 0.16 0.00 -0.07 -0.04 1.41 1.46 3gafB1 GLY 149 H -0.03 0.32 -0.59 -0.55 8.43 7.58 3gafB1 GLY 149 HA2 -0.06 0.09 0.31 -0.51 4.01 3.84 3gafB1 GLY 149 HA3 -0.05 0.06 0.07 -0.51 4.01 3.57 3gafB1 GLU 150 H -0.00 0.28 -0.19 -0.55 8.60 8.14 3gafB1 GLU 150 HA -0.01 0.19 0.89 -0.75 4.29 4.61 3gafB1 GLU 150 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 3gafB1 GLU 150 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.93 3gafB1 GLU 150 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 3gafB1 GLU 150 HG3 -0.00 -0.04 -0.23 -0.04 2.34 2.02 3gafB1 ASN 151 H 0.01 0.37 0.08 -0.55 8.53 8.44 3gafB1 ASN 151 HA 0.01 0.14 0.61 -0.75 4.76 4.77 3gafB1 ASN 151 HB2 0.02 -0.05 -0.09 -0.04 2.88 2.72 3gafB1 ASN 151 HB3 0.02 -0.04 0.03 -0.04 2.79 2.76 3gafB1 ASN 151 HD21 0.01 0.00 -0.07 -0.04 7.03 6.93 3gafB1 ASN 151 HD22 0.02 -0.09 -0.14 -0.04 7.74 7.49 3gafB1 THR 152 H 0.01 0.19 0.14 -0.55 8.28 8.07 3gafB1 THR 152 HA 0.03 0.20 0.90 -0.75 4.39 4.76 3gafB1 THR 152 HB 0.02 -0.03 -0.03 -0.04 4.32 4.24 3gafB1 THR 152 HG23 0.01 0.03 -0.17 -0.04 1.22 1.05 3gafB1 ASN 153 H 0.04 0.27 0.16 -0.55 8.53 8.44 3gafB1 ASN 153 HA 0.02 0.14 0.63 -0.75 4.76 4.79 3gafB1 ASN 153 HB2 0.04 -0.07 -0.18 -0.04 2.88 2.63 3gafB1 ASN 153 HB3 0.03 0.18 0.01 -0.04 2.79 2.96 3gafB1 ASN 153 HD21 0.02 -0.00 -0.10 -0.04 7.03 6.91 3gafB1 ASN 153 HD22 0.03 -0.08 -0.31 -0.04 7.74 7.33 3gafB1 VAL 154 H 0.02 0.16 0.14 -0.55 8.24 8.01 3gafB1 VAL 154 HA 0.03 0.05 0.65 -0.75 4.13 4.10 3gafB1 VAL 154 HB 0.01 0.06 0.15 -0.04 2.12 2.29 3gafB1 VAL 154 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 3gafB1 VAL 154 HG23 0.02 0.01 0.07 -0.04 0.95 1.01 3gafB1 ARG 155 H 0.07 0.12 0.21 -0.55 8.46 8.30 3gafB1 ARG 155 HA 0.10 0.16 0.45 -0.75 4.34 4.29 3gafB1 ARG 155 HB2 0.03 0.20 -0.32 -0.04 1.90 1.78 3gafB1 ARG 155 HB3 0.04 -0.15 0.18 -0.04 1.80 1.83 3gafB1 ARG 155 HG2 0.06 -0.01 -0.19 -0.04 1.67 1.49 3gafB1 ARG 155 HG3 0.05 -0.08 -0.07 -0.04 1.67 1.54 3gafB1 ARG 155 HD2 0.03 0.03 -0.10 -0.04 3.22 3.14 3gafB1 ARG 155 HD3 0.02 0.03 -0.11 -0.04 3.22 3.12 3gafB1 MET 156 H 0.09 0.20 -0.19 -0.55 8.47 8.02 3gafB1 MET 156 HA 0.10 0.19 0.94 -0.75 4.52 4.99 3gafB1 MET 156 HB2 0.07 0.14 -0.06 -0.04 2.15 2.27 3gafB1 MET 156 HB3 0.10 -0.06 0.12 -0.04 2.03 2.15 3gafB1 MET 156 HG2 0.05 0.15 -0.29 -0.04 2.63 2.50 3gafB1 MET 156 HG3 0.08 0.02 -0.12 -0.04 2.56 2.49 3gafB1 MET 156 HE3 -0.03 0.01 -0.06 -0.04 2.10 1.98 3gafB1 ALA 157 H 0.15 0.13 -0.03 -0.55 8.40 8.10 3gafB1 ALA 157 HA 0.18 0.12 0.30 -0.75 4.34 4.19 3gafB1 ALA 157 HB3 0.31 0.03 0.06 -0.04 1.41 1.77 3gafB1 SER 158 H 0.11 0.06 -0.21 -0.55 8.46 7.88 3gafB1 SER 158 HA -0.43 0.19 0.60 -0.75 4.49 4.09 3gafB1 SER 158 HB2 -0.27 0.08 0.10 -0.04 3.95 3.82 3gafB1 SER 158 HB3 -0.11 -0.01 0.05 -0.04 3.93 3.82 3gafB1 TYR 159 H 0.10 0.03 -0.11 -0.55 8.29 7.76 3gafB1 TYR 159 HA -0.20 0.10 0.30 -0.75 4.56 4.00 3gafB1 TYR 159 HB2 -0.06 0.10 -0.00 -0.04 3.06 3.05 3gafB1 TYR 159 HB3 -0.04 -0.02 0.00 -0.04 2.98 2.88 3gafB1 TYR 159 HD2 -0.07 -0.00 -0.20 -0.04 7.15 6.83 3gafB1 TYR 159 HE2 -0.06 -0.03 -0.14 -0.04 6.85 6.58 3gafB1 GLY 160 H 0.08 0.58 -0.01 -0.55 8.43 8.54 3gafB1 GLY 160 HA2 -0.06 -0.01 0.20 -0.51 4.01 3.63 3gafB1 GLY 160 HA3 0.02 0.15 0.25 -0.51 4.01 3.92 3gafB1 SER 161 H -0.00 0.28 -0.26 -0.55 8.46 7.94 3gafB1 SER 161 HA 0.03 0.08 0.43 -0.75 4.49 4.27 3gafB1 SER 161 HB2 0.23 -0.05 0.09 -0.04 3.95 4.18 3gafB1 SER 161 HB3 0.16 0.02 0.15 -0.04 3.93 4.22 3gafB1 SER 162 H -0.43 0.41 -0.39 -0.55 8.46 7.50 3gafB1 SER 162 HA -1.05 0.00 0.43 -0.75 4.49 3.12 3gafB1 SER 162 HB2 -1.19 -0.08 -0.12 -0.04 3.95 2.52 3gafB1 SER 162 HB3 -1.17 0.21 0.05 -0.04 3.93 2.99 3gafB1 LYS 163 H -0.41 0.49 -0.13 -0.55 8.42 7.82 3gafB1 LYS 163 HA -0.24 0.06 0.63 -0.75 4.32 4.02 3gafB1 LYS 163 HB2 -0.26 0.15 -0.01 -0.04 1.87 1.71 3gafB1 LYS 163 HB3 -0.19 -0.12 0.04 -0.04 1.79 1.48 3gafB1 LYS 163 HG2 -0.80 0.22 0.06 -0.04 1.46 0.90 3gafB1 LYS 163 HG3 -0.59 -0.14 -0.07 -0.04 1.46 0.61 3gafB1 LYS 163 HD2 -0.22 -0.13 -0.01 -0.04 1.69 1.30 3gafB1 LYS 163 HD3 -0.31 0.03 -0.01 -0.04 1.68 1.35 3gafB1 LYS 163 HE2 -0.59 -0.00 -0.01 -0.04 2.99 2.35 3gafB1 LYS 163 HE3 -0.31 -0.06 -0.10 -0.04 2.99 2.49 3gafB1 ALA 164 H -0.12 0.52 -0.14 -0.55 8.40 8.12 3gafB1 ALA 164 HA -0.03 0.07 0.67 -0.75 4.34 4.30 3gafB1 ALA 164 HB3 -0.02 0.06 0.14 -0.04 1.41 1.55 3gafB1 ALA 165 H -0.03 0.53 -0.15 -0.55 8.40 8.21 3gafB1 ALA 165 HA 0.08 0.02 0.54 -0.75 4.34 4.23 3gafB1 ALA 165 HB3 0.12 0.04 0.11 -0.04 1.41 1.64 3gafB1 VAL 166 H -0.08 0.42 -0.17 -0.55 8.24 7.85 3gafB1 VAL 166 HA 0.00 0.01 0.41 -0.75 4.13 3.80 3gafB1 VAL 166 HB -0.09 0.08 0.12 -0.04 2.12 2.19 3gafB1 VAL 166 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.69 3gafB1 VAL 166 HG23 -0.12 0.07 0.03 -0.04 0.95 0.89 3gafB1 ASN 167 H -0.01 0.45 -0.24 -0.55 8.53 8.18 3gafB1 ASN 167 HA 0.02 0.02 0.44 -0.75 4.76 4.49 3gafB1 ASN 167 HB2 0.02 0.16 0.19 -0.04 2.88 3.21 3gafB1 ASN 167 HB3 0.04 -0.01 -0.03 -0.04 2.79 2.74 3gafB1 ASN 167 HD21 -0.01 -0.09 -0.11 -0.04 7.03 6.78 3gafB1 ASN 167 HD22 -0.00 0.08 -0.12 -0.04 7.74 7.66 3gafB1 HIS 168 H 0.13 0.48 -0.15 -0.55 8.41 8.32 3gafB1 HIS 168 HA 0.01 0.08 0.53 -0.75 4.63 4.50 3gafB1 HIS 168 HB2 0.01 0.11 0.11 -0.04 3.26 3.44 3gafB1 HIS 168 HB3 0.01 0.01 0.02 -0.04 3.20 3.19 3gafB1 HIS 168 HD2 -0.00 -0.02 -0.04 -0.04 6.97 6.87 3gafB1 HIS 168 HE1 -0.00 0.02 -0.00 -0.04 7.75 7.72 3gafB1 LEU 169 H 0.07 0.69 -0.02 -0.55 8.37 8.57 3gafB1 LEU 169 HA -0.00 -0.01 0.63 -0.75 4.35 4.21 3gafB1 LEU 169 HB2 0.04 0.05 0.10 -0.04 1.64 1.80 3gafB1 LEU 169 HB3 0.05 0.10 0.08 -0.04 1.64 1.83 3gafB1 LEU 169 HG 0.12 -0.02 -0.16 -0.04 1.64 1.54 3gafB1 LEU 169 HD13 0.05 -0.02 0.01 -0.04 0.93 0.94 3gafB1 LEU 169 HD23 0.20 -0.00 -0.07 -0.04 0.89 0.97 3gafB1 THR 170 H 0.03 0.49 -0.38 -0.55 8.28 7.87 3gafB1 THR 170 HA 0.03 -0.02 0.26 -0.75 4.39 3.91 3gafB1 THR 170 HB 0.02 0.23 0.02 -0.04 4.32 4.55 3gafB1 THR 170 HG23 0.01 -0.03 -0.43 -0.04 1.22 0.73 3gafB1 ARG 171 H 0.00 0.33 -0.20 -0.55 8.46 8.04 3gafB1 ARG 171 HA 0.03 0.05 0.54 -0.75 4.34 4.19 3gafB1 ARG 171 HB2 -0.13 0.02 0.12 -0.04 1.90 1.87 3gafB1 ARG 171 HB3 0.03 -0.04 0.09 -0.04 1.80 1.83 3gafB1 ARG 171 HG2 0.05 0.31 0.10 -0.04 1.67 2.08 3gafB1 ARG 171 HG3 0.07 0.21 0.08 -0.04 1.67 1.99 3gafB1 ARG 171 HD2 0.31 -0.06 0.00 -0.04 3.22 3.43 3gafB1 ARG 171 HD3 0.11 -0.01 0.04 -0.04 3.22 3.32 3gafB1 ASN 172 H -0.10 0.41 -0.21 -0.55 8.53 8.08 3gafB1 ASN 172 HA 0.03 0.12 0.76 -0.75 4.76 4.92 3gafB1 ASN 172 HB2 -0.13 0.08 0.18 -0.04 2.88 2.97 3gafB1 ASN 172 HB3 -0.08 -0.06 0.00 -0.04 2.79 2.61 3gafB1 ASN 172 HD21 -0.97 -0.07 -0.01 -0.04 7.03 5.93 3gafB1 ASN 172 HD22 -0.77 0.46 0.09 -0.04 7.74 7.48 3gafB1 ILE 173 H 0.04 0.68 0.13 -0.55 8.25 8.55 3gafB1 ILE 173 HA 0.09 -0.01 0.51 -0.75 4.18 4.01 3gafB1 ILE 173 HB 0.08 -0.03 0.04 -0.04 1.89 1.94 3gafB1 ILE 173 HG12 0.07 0.27 -0.06 -0.04 1.49 1.73 3gafB1 ILE 173 HG13 0.04 0.05 -0.31 -0.04 1.21 0.95 3gafB1 ILE 173 HG23 0.19 -0.01 0.03 -0.04 0.93 1.10 3gafB1 ILE 173 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 3gafB1 ALA 174 H 0.05 0.38 -0.39 -0.55 8.40 7.90 3gafB1 ALA 174 HA -0.02 0.05 0.57 -0.75 4.34 4.18 3gafB1 ALA 174 HB3 -0.04 0.09 0.10 -0.04 1.41 1.52 3gafB1 PHE 175 H 0.31 0.47 -0.23 -0.55 8.34 8.33 3gafB1 PHE 175 HA -0.03 0.06 0.50 -0.75 4.62 4.40 3gafB1 PHE 175 HB2 -0.03 0.21 0.22 -0.04 3.15 3.51 3gafB1 PHE 175 HB3 -0.02 -0.06 0.03 -0.04 3.06 2.97 3gafB1 PHE 175 HD2 -0.04 0.08 0.12 -0.04 7.28 7.41 3gafB1 PHE 175 HE2 -0.04 0.00 0.03 -0.04 7.38 7.34 3gafB1 PHE 175 HZ -0.04 -0.04 0.02 -0.04 7.32 7.22 3gafB1 ASP 176 H 0.12 0.16 -0.16 -0.55 8.40 7.97 3gafB1 ASP 176 HA 0.07 0.08 0.40 -0.75 4.63 4.43 3gafB1 ASP 176 HB2 0.06 0.07 0.11 -0.04 2.71 2.91 3gafB1 ASP 176 HB3 0.05 -0.03 0.03 -0.04 2.70 2.71 3gafB1 VAL 177 H 0.02 0.39 -0.13 -0.55 8.24 7.97 3gafB1 VAL 177 HA -0.00 0.12 0.72 -0.75 4.13 4.21 3gafB1 VAL 177 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 3gafB1 VAL 177 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 3gafB1 VAL 177 HG23 -0.01 0.14 -0.15 -0.04 0.95 0.90 3gafB1 GLY 178 H -0.03 0.28 -0.11 -0.55 8.43 8.02 3gafB1 GLY 178 HA2 -0.05 0.18 0.51 -0.51 4.01 4.14 3gafB1 GLY 178 HA3 -0.08 0.07 0.32 -0.51 4.01 3.81 3gafB1 PRO 179 HA -0.00 0.08 0.48 -0.51 4.44 4.49 3gafB1 PRO 179 HB2 0.00 0.03 -0.06 -0.04 2.28 2.22 3gafB1 PRO 179 HB3 0.01 -0.03 0.09 -0.04 2.02 2.04 3gafB1 PRO 179 HG2 0.02 0.04 0.03 -0.04 2.03 2.09 3gafB1 PRO 179 HG3 0.01 -0.02 0.03 -0.04 2.03 2.00 3gafB1 PRO 179 HD2 0.00 0.20 -0.44 -0.04 3.68 3.41 3gafB1 PRO 179 HD3 -0.02 0.17 -0.02 -0.04 3.65 3.75 3gafB1 MET 180 H -0.01 0.24 -0.50 -0.55 8.47 7.66 3gafB1 MET 180 HA -0.01 0.13 0.81 -0.75 4.52 4.69 3gafB1 MET 180 HB2 -0.01 0.10 0.06 -0.04 2.15 2.25 3gafB1 MET 180 HB3 -0.02 -0.05 0.15 -0.04 2.03 2.08 3gafB1 MET 180 HG2 -0.01 -0.03 -0.01 -0.04 2.63 2.53 3gafB1 MET 180 HG3 -0.01 0.01 0.01 -0.04 2.56 2.53 3gafB1 MET 180 HE3 -0.01 0.03 -0.02 -0.04 2.10 2.05 3gafB1 GLY 181 H -0.01 0.36 -0.38 -0.55 8.43 7.85 3gafB1 GLY 181 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 3gafB1 GLY 181 HA3 -0.01 0.08 0.49 -0.51 4.01 4.06 3gafB1 ILE 182 H -0.02 0.43 -0.05 -0.55 8.25 8.06 3gafB1 ILE 182 HA -0.02 0.32 1.06 -0.75 4.18 4.79 3gafB1 ILE 182 HB -0.02 -0.09 -0.11 -0.04 1.89 1.63 3gafB1 ILE 182 HG12 -0.01 0.01 -0.30 -0.04 1.49 1.14 3gafB1 ILE 182 HG13 -0.01 0.09 -0.50 -0.04 1.21 0.75 3gafB1 ILE 182 HG23 -0.01 -0.01 -0.34 -0.04 0.93 0.53 3gafB1 ILE 182 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 3gafB1 ARG 183 H -0.03 0.60 0.38 -0.55 8.46 8.86 3gafB1 ARG 183 HA -0.06 0.06 0.86 -0.75 4.34 4.44 3gafB1 ARG 183 HB2 -0.05 -0.01 0.18 -0.04 1.90 1.98 3gafB1 ARG 183 HB3 -0.07 0.12 0.22 -0.04 1.80 2.03 3gafB1 ARG 183 HG2 -0.05 -0.05 -0.07 -0.04 1.67 1.46 3gafB1 ARG 183 HG3 -0.04 0.04 0.06 -0.04 1.67 1.70 3gafB1 ARG 183 HD2 -0.04 0.02 -0.08 -0.04 3.22 3.09 3gafB1 ARG 183 HD3 -0.03 -0.04 0.04 -0.04 3.22 3.15 3gafB1 VAL 184 H -0.05 0.10 0.26 -0.55 8.24 8.00 3gafB1 VAL 184 HA -0.01 0.27 0.99 -0.75 4.13 4.63 3gafB1 VAL 184 HB -0.01 -0.00 0.16 -0.04 2.12 2.23 3gafB1 VAL 184 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.82 3gafB1 VAL 184 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 3gafB1 ASN 185 H -0.01 0.59 0.31 -0.55 8.53 8.88 3gafB1 ASN 185 HA -0.01 0.12 0.84 -0.75 4.76 4.96 3gafB1 ASN 185 HB2 -0.01 0.08 -0.01 -0.04 2.88 2.90 3gafB1 ASN 185 HB3 -0.00 -0.00 0.07 -0.04 2.79 2.82 3gafB1 ASN 185 HD21 -0.08 0.45 -0.17 -0.04 7.03 7.19 3gafB1 ASN 185 HD22 -0.06 0.12 -0.13 -0.04 7.74 7.64 3gafB1 ALA 186 H 0.01 0.70 0.42 -0.55 8.40 8.99 3gafB1 ALA 186 HA 0.01 0.22 1.01 -0.75 4.34 4.83 3gafB1 ALA 186 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 3gafB1 ILE 187 H 0.01 0.66 0.40 -0.55 8.25 8.77 3gafB1 ILE 187 HA 0.03 0.29 0.93 -0.75 4.18 4.68 3gafB1 ILE 187 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 3gafB1 ILE 187 HG12 0.06 0.03 -0.07 -0.04 1.49 1.46 3gafB1 ILE 187 HG13 0.05 0.03 -0.40 -0.04 1.21 0.85 3gafB1 ILE 187 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.68 3gafB1 ILE 187 HD13 0.06 0.00 -0.23 -0.04 0.88 0.67 3gafB1 ALA 188 H 0.02 0.61 0.01 -0.55 8.40 8.50 3gafB1 ALA 188 HA 0.01 0.13 0.46 -0.75 4.34 4.18 3gafB1 ALA 188 HB3 0.01 -0.02 -0.21 -0.04 1.41 1.15 3gafB1 PRO 189 HA 0.02 0.13 0.73 -0.51 4.44 4.80 3gafB1 PRO 189 HB2 0.01 0.12 0.02 -0.04 2.28 2.39 3gafB1 PRO 189 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 3gafB1 PRO 189 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 3gafB1 PRO 189 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 3gafB1 PRO 189 HD2 0.02 0.03 0.18 -0.04 3.68 3.87 3gafB1 PRO 189 HD3 0.01 0.38 -0.05 -0.04 3.65 3.95 3gafB1 GLY 190 H 0.02 0.62 0.32 -0.55 8.43 8.84 3gafB1 GLY 190 HA2 0.02 0.06 0.69 -0.51 4.01 4.27 3gafB1 GLY 190 HA3 0.02 0.03 0.43 -0.51 4.01 3.97 3gafB1 ALA 191 H 0.01 0.11 0.15 -0.55 8.40 8.13 3gafB1 ALA 191 HA 0.01 0.04 0.40 -0.75 4.34 4.03 3gafB1 ALA 191 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3gafB1 ILE 192 H 0.01 0.15 0.20 -0.55 8.25 8.05 3gafB1 ILE 192 HA 0.00 0.12 0.65 -0.75 4.18 4.20 3gafB1 ILE 192 HB 0.00 -0.05 0.06 -0.04 1.89 1.87 3gafB1 ILE 192 HG12 0.01 0.21 -0.03 -0.04 1.49 1.63 3gafB1 ILE 192 HG13 0.01 -0.07 -0.13 -0.04 1.21 0.97 3gafB1 ILE 192 HG23 0.00 -0.05 -0.49 -0.04 0.93 0.36 3gafB1 ILE 192 HD13 0.01 -0.00 -0.36 -0.04 0.88 0.49 3gafB1 LYS 193 H 0.00 1.04 0.22 -0.55 8.42 9.12 3gafB1 LYS 193 HA 0.00 0.04 0.60 -0.75 4.32 4.21 3gafB1 LYS 193 HB2 0.00 -0.04 0.02 -0.04 1.87 1.81 3gafB1 LYS 193 HB3 0.00 0.07 0.14 -0.04 1.79 1.97 3gafB1 LYS 193 HG2 -0.00 0.01 -0.23 -0.04 1.46 1.20 3gafB1 LYS 193 HG3 -0.00 -0.05 -0.10 -0.04 1.46 1.27 3gafB1 LYS 193 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.56 3gafB1 LYS 193 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 3gafB1 LYS 193 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3gafB1 LYS 193 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 3gafB1 THR 194 H -0.00 0.29 0.12 -0.55 8.28 8.14 3gafB1 THR 194 HA 0.00 0.18 0.93 -0.75 4.39 4.74 3gafB1 THR 194 HB 0.00 -0.08 0.07 -0.04 4.32 4.27 3gafB1 THR 194 HG23 -0.00 0.02 0.09 -0.04 1.22 1.29 3gafB1 ASP 195 H -0.00 0.20 0.07 -0.55 8.40 8.12 3gafB1 ASP 195 HA -0.00 0.17 0.09 -0.75 4.63 4.13 3gafB1 ASP 195 HB2 -0.00 0.01 0.08 -0.04 2.71 2.76 3gafB1 ASP 195 HB3 -0.00 0.15 0.17 -0.04 2.70 2.98 3gafB1 PRO 203 HA -0.00 0.01 0.24 -0.51 4.44 4.17 3gafB1 PRO 203 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.25 3gafB1 PRO 203 HB3 -0.00 0.06 0.02 -0.04 2.02 2.05 3gafB1 PRO 203 HG2 -0.00 0.04 0.05 -0.04 2.03 2.07 3gafB1 PRO 203 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 3gafB1 PRO 203 HD2 -0.00 0.01 0.08 -0.04 3.68 3.73 3gafB1 PRO 203 HD3 -0.00 0.03 0.11 -0.04 3.65 3.74 3gafB1 GLU 204 H -0.00 0.18 0.13 -0.55 8.60 8.36 3gafB1 GLU 204 HA -0.01 0.17 0.43 -0.75 4.29 4.13 3gafB1 ILE 205 H -0.00 0.11 0.04 -0.55 8.25 7.84 3gafB1 ILE 205 HA -0.01 0.14 0.53 -0.75 4.18 4.09 3gafB1 GLU 206 H -0.01 0.05 -0.33 -0.55 8.60 7.77 3gafB1 GLU 206 HA -0.01 0.03 0.38 -0.75 4.29 3.95 3gafB1 GLU 206 HB2 -0.01 -0.09 -0.00 -0.04 2.09 1.96 3gafB1 GLU 206 HB3 -0.01 0.31 0.03 -0.04 1.99 2.28 3gafB1 GLU 206 HG2 -0.01 0.10 -0.11 -0.04 2.34 2.28 3gafB1 GLU 206 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.17 3gafB1 ARG 207 H -0.01 0.32 -0.28 -0.55 8.46 7.94 3gafB1 ARG 207 HA -0.02 0.07 0.30 -0.75 4.34 3.94 3gafB1 ALA 208 H -0.01 0.19 -0.34 -0.55 8.40 7.69 3gafB1 ALA 208 HA -0.03 0.11 0.69 -0.75 4.34 4.35 3gafB1 ALA 208 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3gafB1 MET 209 H -0.01 0.40 -0.11 -0.55 8.47 8.20 3gafB1 MET 209 HA 0.00 0.18 0.47 -0.75 4.52 4.41 3gafB1 MET 209 HB2 -0.00 0.10 0.17 -0.04 2.15 2.37 3gafB1 MET 209 HB3 -0.00 -0.04 -0.09 -0.04 2.03 1.85 3gafB1 MET 209 HG2 0.01 -0.03 -0.16 -0.04 2.63 2.40 3gafB1 MET 209 HG3 0.00 -0.00 -0.16 -0.04 2.56 2.36 3gafB1 MET 209 HE3 0.00 -0.01 -0.07 -0.04 2.10 1.98 3gafB1 LEU 210 H -0.02 0.32 -0.30 -0.55 8.37 7.82 3gafB1 LEU 210 HA -0.01 0.06 0.26 -0.75 4.35 3.91 3gafB1 LEU 210 HB2 -0.02 0.05 -0.04 -0.04 1.64 1.59 3gafB1 LEU 210 HB3 -0.02 0.01 0.00 -0.04 1.64 1.59 3gafB1 LEU 210 HG -0.01 0.03 -0.18 -0.04 1.64 1.44 3gafB1 LEU 210 HD13 -0.01 0.01 -0.34 -0.04 0.93 0.55 3gafB1 LEU 210 HD23 -0.00 -0.03 -0.46 -0.04 0.89 0.36 3gafB1 LYS 211 H -0.09 0.26 -0.44 -0.55 8.42 7.60 3gafB1 LYS 211 HA -0.13 0.10 0.30 -0.75 4.32 3.84 3gafB1 LYS 211 HB2 -0.25 -0.04 0.11 -0.04 1.87 1.65 3gafB1 LYS 211 HB3 -0.15 0.10 0.14 -0.04 1.79 1.85 3gafB1 LYS 211 HG2 -0.27 0.09 0.06 -0.04 1.46 1.30 3gafB1 LYS 211 HG3 -1.16 -0.03 -0.12 -0.04 1.46 0.11 3gafB1 LYS 211 HD2 -0.13 -0.02 0.05 -0.04 1.69 1.55 3gafB1 LYS 211 HD3 -0.08 0.04 0.07 -0.04 1.68 1.66 3gafB1 LYS 211 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 3gafB1 LYS 211 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.80 3gafB1 HIS 212 H -0.09 0.19 -0.20 -0.55 8.41 7.77 3gafB1 HIS 212 HA 0.00 0.21 0.82 -0.75 4.63 4.90 3gafB1 HIS 212 HB2 0.00 0.08 0.17 -0.04 3.26 3.47 3gafB1 HIS 212 HB3 0.00 -0.04 0.23 -0.04 3.20 3.34 3gafB1 HIS 212 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 3gafB1 HIS 212 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 3gafB1 THR 213 H -0.00 0.48 -0.58 -0.55 8.28 7.64 3gafB1 THR 213 HA 0.03 0.12 0.68 -0.75 4.39 4.47 3gafB1 THR 213 HB 0.00 0.05 0.12 -0.04 4.32 4.45 3gafB1 THR 213 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 3gafB1 PRO 214 HA 0.01 0.06 0.37 -0.51 4.44 4.37 3gafB1 PRO 214 HB2 0.01 0.08 0.09 -0.04 2.28 2.42 3gafB1 PRO 214 HB3 0.01 -0.02 0.08 -0.04 2.02 2.06 3gafB1 PRO 214 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 3gafB1 PRO 214 HG3 0.03 0.02 0.02 -0.04 2.03 2.05 3gafB1 PRO 214 HD2 0.03 -0.02 -0.22 -0.04 3.68 3.42 3gafB1 PRO 214 HD3 0.04 0.25 -0.31 -0.04 3.65 3.59 3gafB1 LEU 215 H 0.01 0.28 -0.23 -0.55 8.37 7.88 3gafB1 LEU 215 HA 0.00 0.17 0.67 -0.75 4.35 4.44 3gafB1 LEU 215 HB2 0.00 -0.04 0.07 -0.04 1.64 1.64 3gafB1 LEU 215 HB3 0.00 -0.03 0.13 -0.04 1.64 1.70 3gafB1 LEU 215 HG 0.00 0.11 -0.06 -0.04 1.64 1.65 3gafB1 LEU 215 HD13 0.00 -0.05 -0.01 -0.04 0.93 0.83 3gafB1 LEU 215 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 3gafB1 GLY 216 H 0.00 0.65 -0.25 -0.55 8.43 8.29 3gafB1 GLY 216 HA2 -0.01 0.10 0.31 -0.51 4.01 3.90 3gafB1 GLY 216 HA3 -0.01 -0.00 0.13 -0.51 4.01 3.62 3gafB1 ARG 217 H -0.00 0.12 -0.52 -0.55 8.46 7.50 3gafB1 ARG 217 HA -0.00 0.07 0.34 -0.75 4.34 4.00 3gafB1 ARG 217 HB2 -0.00 -0.09 0.14 -0.04 1.90 1.91 3gafB1 ARG 217 HB3 -0.00 0.08 0.05 -0.04 1.80 1.89 3gafB1 ARG 217 HG2 -0.00 0.05 -0.06 -0.04 1.67 1.62 3gafB1 ARG 217 HG3 0.00 0.10 -0.29 -0.04 1.67 1.43 3gafB1 ARG 217 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3gafB1 ARG 217 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 3gafB1 LEU 218 H -0.00 0.07 0.05 -0.55 8.37 7.94 3gafB1 LEU 218 HA 0.00 0.14 0.61 -0.75 4.35 4.35 3gafB1 LEU 218 HB2 0.00 -0.03 0.03 -0.04 1.64 1.60 3gafB1 LEU 218 HB3 0.00 0.05 0.09 -0.04 1.64 1.74 3gafB1 LEU 218 HG -0.00 -0.00 -0.09 -0.04 1.64 1.50 3gafB1 LEU 218 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.74 3gafB1 LEU 218 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 3gafB1 GLY 219 H 0.01 0.48 0.21 -0.55 8.43 8.58 3gafB1 GLY 219 HA2 0.00 0.12 0.60 -0.51 4.01 4.22 3gafB1 GLY 219 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 3gafB1 GLU 220 H 0.00 0.16 0.16 -0.55 8.60 8.39 3gafB1 GLU 220 HA 0.00 0.26 0.74 -0.75 4.29 4.54 3gafB1 GLU 220 HB2 0.00 0.08 0.12 -0.04 2.09 2.25 3gafB1 GLU 220 HB3 0.00 -0.23 -0.02 -0.04 1.99 1.71 3gafB1 GLU 220 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 3gafB1 GLU 220 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 3gafB1 ALA 221 H 0.00 0.28 0.04 -0.55 8.40 8.17 3gafB1 ALA 221 HA 0.00 0.06 0.36 -0.75 4.34 4.01 3gafB1 ALA 221 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.34 3gafB1 GLN 222 H 0.01 0.09 -0.25 -0.55 8.47 7.77 3gafB1 GLN 222 HA 0.01 0.12 0.35 -0.75 4.36 4.09 3gafB1 GLN 222 HB2 0.01 0.03 0.03 -0.04 2.15 2.18 3gafB1 GLN 222 HB3 0.01 -0.01 -0.04 -0.04 2.02 1.94 3gafB1 GLN 222 HG2 0.01 0.07 -0.05 -0.04 2.40 2.39 3gafB1 GLN 222 HG3 0.02 0.01 -0.15 -0.04 2.39 2.23 3gafB1 GLN 222 HE21 0.05 0.10 -0.08 -0.04 6.97 7.00 3gafB1 GLN 222 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.63 3gafB1 ASP 223 H 0.01 0.13 -0.29 -0.55 8.40 7.70 3gafB1 ASP 223 HA 0.02 0.13 0.56 -0.75 4.63 4.58 3gafB1 ASP 223 HB2 0.01 0.10 0.10 -0.04 2.71 2.89 3gafB1 ASP 223 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 3gafB1 ILE 224 H 0.02 0.26 -0.23 -0.55 8.25 7.75 3gafB1 ILE 224 HA 0.03 0.06 0.36 -0.75 4.18 3.88 3gafB1 ILE 224 HB 0.00 0.11 0.11 -0.04 1.89 2.07 3gafB1 ILE 224 HG12 0.01 0.04 0.07 -0.04 1.49 1.57 3gafB1 ILE 224 HG13 0.01 -0.01 0.03 -0.04 1.21 1.19 3gafB1 ILE 224 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 3gafB1 ILE 224 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3gafB1 ALA 225 H 0.02 0.31 -0.15 -0.55 8.40 8.04 3gafB1 ALA 225 HA 0.01 0.03 0.28 -0.75 4.34 3.92 3gafB1 ALA 225 HB3 0.02 0.02 -0.12 -0.04 1.41 1.29 3gafB1 ASN 226 H 0.06 0.46 -0.31 -0.55 8.53 8.19 3gafB1 ASN 226 HA 0.11 0.11 0.49 -0.75 4.76 4.71 3gafB1 ASN 226 HB2 0.04 0.06 0.10 -0.04 2.88 3.03 3gafB1 ASN 226 HB3 0.04 -0.01 -0.04 -0.04 2.79 2.75 3gafB1 ASN 226 HD21 0.01 -0.06 -0.08 -0.04 7.03 6.85 3gafB1 ASN 226 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 3gafB1 ALA 227 H 0.09 0.35 -0.20 -0.55 8.40 8.09 3gafB1 ALA 227 HA 0.18 0.05 0.42 -0.75 4.34 4.23 3gafB1 ALA 227 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 3gafB1 ALA 228 H 0.12 0.68 -0.09 -0.55 8.40 8.56 3gafB1 ALA 228 HA 0.15 -0.00 0.30 -0.75 4.34 4.03 3gafB1 ALA 228 HB3 0.09 0.02 -0.01 -0.04 1.41 1.46 3gafB1 LEU 229 H 0.26 0.34 -0.45 -0.55 8.37 7.98 3gafB1 LEU 229 HA 0.09 0.05 0.26 -0.75 4.35 4.00 3gafB1 LEU 229 HB2 0.33 -0.03 -0.02 -0.04 1.64 1.87 3gafB1 LEU 229 HB3 0.20 0.06 0.10 -0.04 1.64 1.96 3gafB1 LEU 229 HG 0.10 0.04 -0.26 -0.04 1.64 1.47 3gafB1 LEU 229 HD13 -0.16 -0.00 -0.13 -0.04 0.93 0.60 3gafB1 LEU 229 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 3gafB1 PHE 230 H 0.30 0.45 -0.15 -0.55 8.34 8.38 3gafB1 PHE 230 HA 0.12 0.02 0.39 -0.75 4.62 4.39 3gafB1 PHE 230 HB2 0.20 -0.03 0.08 -0.04 3.15 3.35 3gafB1 PHE 230 HB3 0.10 0.06 0.16 -0.04 3.06 3.35 3gafB1 PHE 230 HD2 0.10 -0.03 -0.08 -0.04 7.28 7.23 3gafB1 PHE 230 HE2 -0.01 0.03 -0.13 -0.04 7.38 7.23 3gafB1 PHE 230 HZ 0.04 0.00 -0.07 -0.04 7.32 7.25 3gafB1 LEU 231 H 0.09 0.45 -0.29 -0.55 8.37 8.07 3gafB1 LEU 231 HA -0.42 0.04 0.16 -0.75 4.35 3.38 3gafB1 LEU 231 HB2 0.05 0.05 -0.04 -0.04 1.64 1.66 3gafB1 LEU 231 HB3 -0.03 -0.02 -0.11 -0.04 1.64 1.44 3gafB1 LEU 231 HG 0.17 0.05 -0.06 -0.04 1.64 1.76 3gafB1 LEU 231 HD13 0.06 -0.05 -0.18 -0.04 0.93 0.72 3gafB1 LEU 231 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 3gafB1 CYS 232 H -0.02 0.31 -0.36 -0.55 8.50 7.89 3gafB1 CYS 232 HA -0.07 0.13 0.77 -0.75 4.58 4.66 3gafB1 CYS 232 HB2 -0.14 0.05 -0.02 -0.04 2.97 2.83 3gafB1 CYS 232 HB3 -0.13 -0.06 0.01 -0.04 2.97 2.75 3gafB1 SER 233 H -0.18 0.27 -0.40 -0.55 8.46 7.61 3gafB1 SER 233 HA -0.15 0.20 0.65 -0.75 4.49 4.43 3gafB1 SER 233 HB2 -0.11 0.21 0.12 -0.04 3.95 4.13 3gafB1 SER 233 HB3 -0.10 0.14 -0.03 -0.04 3.93 3.89 3gafB1 PRO 234 HA -0.11 0.07 0.54 -0.51 4.44 4.43 3gafB1 PRO 234 HB2 -0.10 -0.06 0.11 -0.04 2.28 2.19 3gafB1 PRO 234 HB3 -0.07 -0.02 0.15 -0.04 2.02 2.05 3gafB1 PRO 234 HG2 -0.05 0.04 0.17 -0.04 2.03 2.14 3gafB1 PRO 234 HG3 -0.06 0.04 0.12 -0.04 2.03 2.09 3gafB1 PRO 234 HD2 -0.10 0.42 0.42 -0.04 3.68 4.38 3gafB1 PRO 234 HD3 -0.10 0.14 0.27 -0.04 3.65 3.93 3gafB1 ALA 235 H -0.30 0.40 -0.32 -0.55 8.40 7.62 3gafB1 ALA 235 HA -0.28 0.00 0.50 -0.75 4.34 3.81 3gafB1 ALA 235 HB3 -0.82 -0.01 -0.10 -0.04 1.41 0.44 3gafB1 ALA 236 H -0.30 0.58 -0.56 -0.55 8.40 7.58 3gafB1 ALA 236 HA -0.24 0.03 0.74 -0.75 4.34 4.12 3gafB1 ALA 236 HB3 -0.73 0.04 -0.04 -0.04 1.41 0.64 3gafB1 ALA 237 H -0.10 0.44 -0.20 -0.55 8.40 7.99 3gafB1 ALA 237 HA -0.04 0.13 0.43 -0.75 4.34 4.11 3gafB1 ALA 237 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 3gafB1 TRP 238 H 0.14 0.03 -0.50 -0.55 7.97 7.09 3gafB1 TRP 238 HA -0.06 0.25 0.81 -0.75 4.62 4.87 3gafB1 TRP 238 HB2 -0.04 -0.03 -0.08 -0.04 3.23 3.04 3gafB1 TRP 238 HB3 -0.03 -0.04 0.02 -0.04 3.23 3.15 3gafB1 TRP 238 HD1 -0.05 0.13 -0.00 -0.04 7.22 7.26 3gafB1 TRP 238 HE1 -0.04 -0.01 -0.00 -0.04 10.20 10.11 3gafB1 TRP 238 HE3 -0.01 0.00 0.00 -0.04 7.59 7.54 3gafB1 TRP 238 HZ2 -0.02 -0.01 0.00 -0.04 7.44 7.36 3gafB1 TRP 238 HZ3 -0.00 -0.04 0.01 -0.04 7.13 7.06 3gafB1 TRP 238 HH2 -0.01 -0.04 0.01 -0.04 7.19 7.11 3gafB1 ILE 239 H -0.04 0.67 -0.15 -0.55 8.25 8.18 3gafB1 ILE 239 HA -0.16 0.10 0.88 -0.75 4.18 4.25 3gafB1 ILE 239 HB -0.12 0.16 0.13 -0.04 1.89 2.02 3gafB1 ILE 239 HG12 0.03 0.00 -0.09 -0.04 1.49 1.39 3gafB1 ILE 239 HG13 0.03 -0.09 -0.17 -0.04 1.21 0.94 3gafB1 ILE 239 HG23 -0.03 -0.04 -0.11 -0.04 0.93 0.71 3gafB1 ILE 239 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.89 3gafB1 SER 240 H -0.19 0.33 0.19 -0.55 8.46 8.24 3gafB1 SER 240 HA -0.09 0.08 0.47 -0.75 4.49 4.20 3gafB1 SER 240 HB2 -0.14 0.18 -0.21 -0.04 3.95 3.74 3gafB1 SER 240 HB3 -0.20 0.01 -0.02 -0.04 3.93 3.67 3gafB1 GLY 241 H -0.06 0.77 0.38 -0.55 8.43 8.98 3gafB1 GLY 241 HA2 -0.01 0.14 0.27 -0.51 4.01 3.90 3gafB1 GLY 241 HA3 -0.03 0.05 0.52 -0.51 4.01 4.03 3gafB1 GLN 242 H -0.03 0.08 -0.20 -0.55 8.47 7.77 3gafB1 GLN 242 HA -0.00 0.16 0.73 -0.75 4.36 4.49 3gafB1 GLN 242 HB2 -0.01 -0.01 -0.03 -0.04 2.15 2.06 3gafB1 GLN 242 HB3 0.01 -0.02 -0.08 -0.04 2.02 1.89 3gafB1 GLN 242 HG2 -0.06 0.04 -0.15 -0.04 2.40 2.19 3gafB1 GLN 242 HG3 -0.02 -0.01 -0.05 -0.04 2.39 2.27 3gafB1 GLN 242 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.79 3gafB1 GLN 242 HE22 -0.08 0.42 -0.09 -0.04 7.69 7.90 3gafB1 VAL 243 H 0.02 0.23 0.13 -0.55 8.24 8.07 3gafB1 VAL 243 HA 0.02 0.18 0.87 -0.75 4.13 4.45 3gafB1 VAL 243 HB 0.02 -0.01 0.10 -0.04 2.12 2.20 3gafB1 VAL 243 HG13 0.01 -0.03 -0.28 -0.04 0.97 0.63 3gafB1 VAL 243 HG23 0.03 0.02 -0.12 -0.04 0.95 0.83 3gafB1 LEU 244 H 0.03 0.74 0.17 -0.55 8.37 8.76 3gafB1 LEU 244 HA 0.04 0.14 0.79 -0.75 4.35 4.56 3gafB1 LEU 244 HB2 0.07 0.04 -0.07 -0.04 1.64 1.63 3gafB1 LEU 244 HB3 0.06 0.06 0.13 -0.04 1.64 1.85 3gafB1 LEU 244 HG 0.05 -0.07 -0.42 -0.04 1.64 1.16 3gafB1 LEU 244 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 3gafB1 LEU 244 HD23 0.12 0.00 -0.09 -0.04 0.89 0.88 3gafB1 THR 245 H 0.03 0.23 0.13 -0.55 8.28 8.11 3gafB1 THR 245 HA 0.02 0.19 0.79 -0.75 4.39 4.64 3gafB1 THR 245 HB 0.02 0.01 0.11 -0.04 4.32 4.42 3gafB1 THR 245 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.00 3gafB1 VAL 246 H 0.02 0.52 0.14 -0.55 8.24 8.38 3gafB1 VAL 246 HA 0.02 0.14 0.82 -0.75 4.13 4.36 3gafB1 VAL 246 HB 0.02 -0.05 0.16 -0.04 2.12 2.21 3gafB1 VAL 246 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 3gafB1 VAL 246 HG23 0.04 0.05 -0.18 -0.04 0.95 0.82 3gafB1 SER 247 H 0.02 0.13 0.01 -0.55 8.46 8.07 3gafB1 SER 247 HA 0.01 0.10 0.70 -0.75 4.49 4.54 3gafB1 SER 247 HB2 0.02 -0.02 0.21 -0.04 3.95 4.13 3gafB1 SER 247 HB3 0.02 0.03 -0.33 -0.04 3.93 3.60 3gafB1 GLY 248 H 0.01 0.09 0.09 -0.55 8.43 8.08 3gafB1 GLY 248 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 3gafB1 GLY 248 HA3 0.01 0.12 0.25 -0.51 4.01 3.87 3gafB1 GLY 249 H 0.01 -0.02 -0.36 -0.55 8.43 7.52 3gafB1 GLY 249 HA2 0.01 0.01 0.28 -0.51 4.01 3.81 3gafB1 GLY 249 HA3 0.01 0.15 0.64 -0.51 4.01 4.30 3gafB1 GLY 250 H 0.02 0.33 -0.17 -0.55 8.43 8.06 3gafB1 GLY 250 HA2 0.03 0.11 0.73 -0.51 4.01 4.36 3gafB1 GLY 250 HA3 0.04 0.40 0.47 -0.51 4.01 4.41 3gafB1 VAL 251 H 0.05 0.32 0.19 -0.55 8.24 8.24 3gafB1 VAL 251 HA 0.03 0.08 0.88 -0.75 4.13 4.37 3gafB1 VAL 251 HB 0.03 -0.04 -0.03 -0.04 2.12 2.04 3gafB1 VAL 251 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 3gafB1 VAL 251 HG23 0.03 0.01 0.00 -0.04 0.95 0.95 3gafB1 GLN 252 H 0.03 0.07 0.09 -0.55 8.47 8.10 3gafB1 GLN 252 HA 0.03 0.47 0.88 -0.75 4.36 4.98 3gafB1 GLN 252 HB2 0.02 -0.18 0.26 -0.04 2.15 2.21 3gafB1 GLN 252 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 3gafB1 GLN 252 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 3gafB1 GLN 252 HG3 0.01 0.18 -0.16 -0.04 2.39 2.39 3gafB1 GLN 252 HE21 0.02 0.37 -0.11 -0.04 6.97 7.20 3gafB1 GLN 252 HE22 0.02 0.05 -0.31 -0.04 7.69 7.41 3gafB1 GLU 253 H 0.05 0.37 0.07 -0.55 8.60 8.55 3gafB1 GLU 253 HA 0.02 0.11 0.91 -0.75 4.29 4.57 3gafB1 GLU 253 HB2 0.04 -0.03 -0.11 -0.04 2.09 1.95 3gafB1 GLU 253 HB3 0.04 0.11 -0.07 -0.04 1.99 2.03 3gafB1 GLU 253 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 3gafB1 GLU 253 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 3gafB1 LEU 254 H 0.01 0.06 0.04 -0.55 8.37 7.94 3gafB1 LEU 254 HA 0.02 0.30 0.59 -0.75 4.35 4.50 3gafB1 LEU 254 HB2 0.00 -0.02 0.04 -0.04 1.64 1.63 3gafB1 LEU 254 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 3gafB1 LEU 254 HG 0.01 -0.02 -0.38 -0.04 1.64 1.20 3gafB1 LEU 254 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 3gafB1 LEU 254 HD23 0.00 0.07 -0.12 -0.04 0.89 0.81