============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 8 0.840 89.578 29.473 89.503 -99.200 -91.000 TYR 10 0.840 93.961 20.414 91.355 -99.200 -91.000 PHE 14 1.000 82.403 23.622 84.540 -99.200 -91.000 PHE 87 1.000 96.057 31.738 77.574 -99.200 -91.000 PHE 88 1.000 91.656 24.317 80.954 -99.200 -91.000 TYR 100 0.840 102.760 32.043 71.330 -99.200 -91.000 TYR 104 0.840 95.316 27.455 68.358 -99.200 -91.000 TYR 105 0.840 88.508 30.614 76.094 -99.200 -91.000 HIS 124 0.900 60.742 25.291 84.820 -99.200 -91.000 TRP 125 1.040 56.499 34.551 86.319 -99.200 -91.000 TRP6 125 1.020 56.849 34.959 88.601 -99.200 -91.000 TRP 131 1.040 57.009 29.060 91.540 -99.200 -91.000 TRP6 131 1.020 58.532 28.631 89.803 -99.200 -91.000 TYR 141 0.840 66.104 39.691 89.547 -99.200 -91.000 HIS 150 0.900 84.429 33.727 84.961 -99.200 -91.000 TYR 159 0.840 73.590 39.031 77.144 -99.200 -91.000 TRP 181 1.040 83.018 32.051 89.679 -99.200 -91.000 TRP6 181 1.020 81.264 32.211 88.137 -99.200 -91.000 TRP 193 1.040 70.455 39.307 100.034 -99.200 -91.000 TRP6 193 1.020 71.190 38.230 98.102 -99.200 -91.000 HIS 223 0.900 66.474 32.314 107.252 -99.200 -91.000 PHE 231 1.000 64.508 28.789 87.653 -99.200 -91.000 PHE 264 1.000 94.345 14.398 76.151 -99.200 -91.000 TRP 282 1.040 87.613 18.948 69.541 -99.200 -91.000 TRP6 282 1.020 85.658 18.897 70.850 -99.200 -91.000 TYR 293 0.840 77.108 27.728 78.881 -99.200 -91.000 PHE 304 1.000 70.885 16.926 80.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gbpA1 THR 3 HA -0.01 -0.06 0.25 -0.75 4.39 3.81 3gbpA1 THR 3 HB -0.02 0.00 0.06 -0.04 4.32 4.32 3gbpA1 THR 3 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.15 3gbpA1 ARG 4 H -0.01 0.17 0.18 -0.55 8.46 8.25 3gbpA1 ARG 4 HA 0.01 0.38 1.08 -0.75 4.34 5.05 3gbpA1 ARG 4 HB2 0.00 0.07 0.16 -0.04 1.90 2.09 3gbpA1 ARG 4 HB3 0.01 -0.07 -0.07 -0.04 1.80 1.63 3gbpA1 ARG 4 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 3gbpA1 ARG 4 HG3 0.00 0.01 -0.05 -0.04 1.67 1.59 3gbpA1 ARG 4 HD2 0.00 0.18 -0.08 -0.04 3.22 3.28 3gbpA1 ARG 4 HD3 0.01 -0.09 -0.08 -0.04 3.22 3.01 3gbpA1 ILE 5 H 0.01 0.78 0.37 -0.55 8.25 8.86 3gbpA1 ILE 5 HA -0.02 0.24 0.85 -0.75 4.18 4.50 3gbpA1 ILE 5 HB -0.00 -0.04 0.04 -0.04 1.89 1.84 3gbpA1 ILE 5 HG12 -0.09 0.05 -0.25 -0.04 1.49 1.16 3gbpA1 ILE 5 HG13 -0.05 0.02 -0.47 -0.04 1.21 0.67 3gbpA1 ILE 5 HG23 -0.05 -0.03 -0.31 -0.04 0.93 0.50 3gbpA1 ILE 5 HD13 -0.20 -0.01 -0.21 -0.04 0.88 0.41 3gbpA1 GLY 6 H 0.00 0.53 0.32 -0.55 8.43 8.74 3gbpA1 GLY 6 HA2 0.03 0.12 0.98 -0.51 4.01 4.63 3gbpA1 GLY 6 HA3 0.02 0.01 0.36 -0.51 4.01 3.90 3gbpA1 VAL 7 H 0.06 0.76 0.32 -0.55 8.24 8.84 3gbpA1 VAL 7 HA 0.11 0.34 1.01 -0.75 4.13 4.83 3gbpA1 VAL 7 HB 0.10 -0.08 0.01 -0.04 2.12 2.12 3gbpA1 VAL 7 HG13 0.19 -0.01 -0.13 -0.04 0.97 0.98 3gbpA1 VAL 7 HG23 0.05 0.03 -0.27 -0.04 0.95 0.71 3gbpA1 THR 8 H 0.16 0.49 0.35 -0.55 8.28 8.73 3gbpA1 THR 8 HA 0.12 0.27 1.14 -0.75 4.39 5.17 3gbpA1 THR 8 HB 0.08 -0.05 -0.05 -0.04 4.32 4.26 3gbpA1 THR 8 HG23 0.06 0.03 -0.17 -0.04 1.22 1.10 3gbpA1 ILE 9 H 0.19 0.70 0.34 -0.55 8.25 8.93 3gbpA1 ILE 9 HA 0.12 0.10 0.78 -0.75 4.18 4.42 3gbpA1 ILE 9 HB 0.44 0.01 0.06 -0.04 1.89 2.37 3gbpA1 ILE 9 HG12 0.23 0.05 -0.19 -0.04 1.49 1.54 3gbpA1 ILE 9 HG13 -0.01 0.03 -0.06 -0.04 1.21 1.12 3gbpA1 ILE 9 HG23 0.07 -0.07 -0.18 -0.04 0.93 0.71 3gbpA1 ILE 9 HD13 0.21 0.04 -0.09 -0.04 0.88 1.00 3gbpA1 TYR 10 H 0.28 0.21 0.13 -0.55 8.29 8.35 3gbpA1 TYR 10 HA 0.04 0.06 0.12 -0.75 4.56 4.02 3gbpA1 TYR 10 HB2 0.04 -0.10 -0.12 -0.04 3.06 2.84 3gbpA1 TYR 10 HB3 0.00 0.22 -0.14 -0.04 2.98 3.02 3gbpA1 TYR 10 HD2 0.04 -0.05 0.04 -0.04 7.15 7.14 3gbpA1 TYR 10 HE2 0.06 -0.03 0.03 -0.04 6.85 6.87 3gbpA1 LYS 11 H -0.18 0.18 -0.27 -0.55 8.42 7.59 3gbpA1 LYS 11 HA -0.17 0.02 0.71 -0.75 4.32 4.13 3gbpA1 LYS 11 HB2 -1.08 0.10 -0.28 -0.04 1.87 0.56 3gbpA1 LYS 11 HB3 -0.81 -0.07 0.09 -0.04 1.79 0.97 3gbpA1 LYS 11 HG2 -0.14 -0.16 -0.17 -0.04 1.46 0.95 3gbpA1 LYS 11 HG3 -0.17 0.09 -0.00 -0.04 1.46 1.34 3gbpA1 LYS 11 HD2 -0.22 0.06 -0.05 -0.04 1.69 1.45 3gbpA1 LYS 11 HD3 -0.22 -0.10 -0.05 -0.04 1.68 1.27 3gbpA1 LYS 11 HE2 -0.02 0.00 -0.14 -0.04 2.99 2.80 3gbpA1 LYS 11 HE3 -0.01 0.10 -0.06 -0.04 2.99 2.98 3gbpA1 TYR 12 H 0.10 0.19 0.10 -0.55 8.29 8.13 3gbpA1 TYR 12 HA -0.05 0.11 0.29 -0.75 4.56 4.15 3gbpA1 TYR 12 HB2 -0.04 -0.01 0.10 -0.04 3.06 3.07 3gbpA1 TYR 12 HB3 -0.03 0.10 -0.08 -0.04 2.98 2.93 3gbpA1 TYR 12 HD2 -0.02 -0.07 -0.08 -0.04 7.15 6.94 3gbpA1 TYR 12 HE2 0.01 0.09 -0.13 -0.04 6.85 6.77 3gbpA1 ASP 13 H 0.03 0.03 -0.27 -0.55 8.40 7.65 3gbpA1 ASP 13 HA 0.02 0.30 0.87 -0.75 4.63 5.05 3gbpA1 ASP 13 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 3gbpA1 ASP 13 HB3 0.03 0.08 -0.00 -0.04 2.70 2.77 3gbpA1 ASP 14 H -0.05 0.32 -0.38 -0.55 8.40 7.75 3gbpA1 ASP 14 HA 0.04 0.11 0.72 -0.75 4.63 4.74 3gbpA1 ASP 14 HB2 -0.08 0.07 0.14 -0.04 2.71 2.80 3gbpA1 ASP 14 HB3 0.02 0.05 0.18 -0.04 2.70 2.90 3gbpA1 ASN 15 H 0.06 0.19 0.11 -0.55 8.53 8.35 3gbpA1 ASN 15 HD21 0.04 0.05 0.06 -0.04 7.03 7.14 3gbpA1 ASN 15 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 3gbpA1 ASN 15 HA 0.01 0.21 0.18 -0.75 4.76 4.41 3gbpA1 ASN 15 HB2 0.08 -0.13 0.09 -0.04 2.88 2.87 3gbpA1 ASN 15 HB3 0.04 0.07 0.06 -0.04 2.79 2.93 3gbpA1 PHE 16 H 0.14 0.07 -0.02 -0.55 8.34 7.97 3gbpA1 PHE 16 HA -0.02 0.16 0.68 -0.75 4.62 4.69 3gbpA1 PHE 16 HB2 -0.05 -0.04 0.16 -0.04 3.15 3.18 3gbpA1 PHE 16 HB3 -0.10 -0.02 0.14 -0.04 3.06 3.04 3gbpA1 PHE 16 HD2 -0.05 -0.00 0.01 -0.04 7.28 7.20 3gbpA1 PHE 16 HE2 -0.01 0.16 0.00 -0.04 7.38 7.49 3gbpA1 PHE 16 HZ -0.02 0.02 -0.25 -0.04 7.32 7.03 3gbpA1 MET 17 H 0.04 0.05 -0.25 -0.55 8.47 7.76 3gbpA1 MET 17 HA -0.18 0.05 0.36 -0.75 4.52 4.00 3gbpA1 MET 17 HB2 0.05 0.05 0.13 -0.04 2.15 2.34 3gbpA1 MET 17 HB3 0.03 0.03 0.07 -0.04 2.03 2.13 3gbpA1 MET 17 HG2 0.20 -0.08 0.04 -0.04 2.63 2.75 3gbpA1 MET 17 HG3 0.31 -0.02 0.07 -0.04 2.56 2.88 3gbpA1 MET 17 HE3 0.05 0.00 0.03 -0.04 2.10 2.15 3gbpA1 SER 18 H -0.08 0.36 -0.36 -0.55 8.46 7.84 3gbpA1 SER 18 HA -0.19 0.06 0.56 -0.75 4.49 4.17 3gbpA1 SER 18 HB2 -0.07 0.22 0.10 -0.04 3.95 4.16 3gbpA1 SER 18 HB3 -0.06 0.03 0.13 -0.04 3.93 3.99 3gbpA1 VAL 19 H -0.17 0.30 -0.12 -0.55 8.24 7.71 3gbpA1 VAL 19 HA -0.11 0.15 0.77 -0.75 4.13 4.19 3gbpA1 VAL 19 HB -0.07 0.02 0.15 -0.04 2.12 2.18 3gbpA1 VAL 19 HG13 -0.20 0.03 0.22 -0.04 0.97 0.99 3gbpA1 VAL 19 HG23 -0.08 0.00 -0.04 -0.04 0.95 0.78 3gbpA1 VAL 20 H -0.39 0.40 -0.07 -0.55 8.24 7.63 3gbpA1 VAL 20 HA -0.18 0.07 0.43 -0.75 4.13 3.69 3gbpA1 VAL 20 HB -0.17 0.03 0.16 -0.04 2.12 2.11 3gbpA1 VAL 20 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 3gbpA1 VAL 20 HG23 -0.57 0.02 0.03 -0.04 0.95 0.38 3gbpA1 ARG 21 H -0.15 0.60 -0.12 -0.55 8.46 8.24 3gbpA1 ARG 21 HA -0.06 0.01 0.27 -0.75 4.34 3.80 3gbpA1 ARG 21 HB2 -0.22 -0.05 0.11 -0.04 1.90 1.69 3gbpA1 ARG 21 HB3 -0.25 0.08 0.22 -0.04 1.80 1.81 3gbpA1 ARG 21 HG2 -0.21 0.04 -0.36 -0.04 1.67 1.10 3gbpA1 ARG 21 HG3 -0.29 -0.03 -0.06 -0.04 1.67 1.25 3gbpA1 ARG 21 HD2 -1.80 -0.08 -0.04 -0.04 3.22 1.25 3gbpA1 ARG 21 HD3 -0.57 0.02 0.05 -0.04 3.22 2.68 3gbpA1 LYS 22 H -0.14 0.39 -0.21 -0.55 8.42 7.90 3gbpA1 LYS 22 HA -0.09 0.04 0.45 -0.75 4.32 3.98 3gbpA1 LYS 22 HB2 -0.09 0.08 0.17 -0.04 1.87 1.99 3gbpA1 LYS 22 HB3 -0.07 -0.00 0.02 -0.04 1.79 1.70 3gbpA1 LYS 22 HG2 -0.08 -0.01 0.05 -0.04 1.46 1.38 3gbpA1 LYS 22 HG3 -0.13 -0.00 0.12 -0.04 1.46 1.40 3gbpA1 LYS 22 HD2 -0.08 0.06 0.01 -0.04 1.69 1.64 3gbpA1 LYS 22 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 3gbpA1 LYS 22 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.87 3gbpA1 LYS 22 HE3 -0.04 0.02 0.01 -0.04 2.99 2.93 3gbpA1 ALA 23 H -0.10 0.45 -0.25 -0.55 8.40 7.95 3gbpA1 ALA 23 HA -0.08 0.04 0.48 -0.75 4.34 4.03 3gbpA1 ALA 23 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 3gbpA1 ILE 24 H -0.10 0.59 -0.09 -0.55 8.25 8.10 3gbpA1 ILE 24 HA -0.12 0.04 0.31 -0.75 4.18 3.66 3gbpA1 ILE 24 HB -0.06 0.16 0.17 -0.04 1.89 2.12 3gbpA1 ILE 24 HG12 -0.15 0.08 0.04 -0.04 1.49 1.43 3gbpA1 ILE 24 HG13 -0.12 0.08 -0.01 -0.04 1.21 1.12 3gbpA1 ILE 24 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.73 3gbpA1 ILE 24 HD13 -0.31 -0.03 -0.09 -0.04 0.88 0.41 3gbpA1 GLU 25 H -0.08 0.58 -0.07 -0.55 8.60 8.49 3gbpA1 GLU 25 HA -0.05 0.02 0.33 -0.75 4.29 3.84 3gbpA1 GLU 25 HB2 -0.06 0.10 0.14 -0.04 2.09 2.23 3gbpA1 GLU 25 HB3 -0.04 0.00 -0.02 -0.04 1.99 1.89 3gbpA1 GLU 25 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 3gbpA1 GLU 25 HG3 -0.04 0.08 0.03 -0.04 2.34 2.37 3gbpA1 LYS 26 H -0.10 0.44 -0.25 -0.55 8.42 7.96 3gbpA1 LYS 26 HA -0.08 0.01 0.38 -0.75 4.32 3.87 3gbpA1 LYS 26 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.82 3gbpA1 LYS 26 HB3 -0.08 0.12 0.23 -0.04 1.79 2.02 3gbpA1 LYS 26 HG2 -0.09 0.02 -0.21 -0.04 1.46 1.14 3gbpA1 LYS 26 HG3 -0.06 -0.05 -0.00 -0.04 1.46 1.30 3gbpA1 LYS 26 HD2 -0.09 0.14 0.20 -0.04 1.69 1.90 3gbpA1 LYS 26 HD3 -0.10 -0.00 -0.01 -0.04 1.68 1.53 3gbpA1 LYS 26 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 3gbpA1 LYS 26 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 3gbpA1 ASP 27 H -0.22 0.51 -0.12 -0.55 8.40 8.02 3gbpA1 ASP 27 HA -0.30 -0.01 0.31 -0.75 4.63 3.87 3gbpA1 ASP 27 HB2 -0.74 0.15 0.14 -0.04 2.71 2.22 3gbpA1 ASP 27 HB3 -1.03 -0.03 -0.00 -0.04 2.70 1.60 3gbpA1 GLY 28 H -0.38 0.52 -0.13 -0.55 8.43 7.89 3gbpA1 GLY 28 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 3gbpA1 GLY 28 HA3 -0.03 -0.03 0.27 -0.51 4.01 3.71 3gbpA1 LYS 29 H -0.11 0.48 -0.16 -0.55 8.42 8.08 3gbpA1 LYS 29 HA -0.02 0.08 0.42 -0.75 4.32 4.04 3gbpA1 LYS 29 HB2 -0.06 0.09 0.12 -0.04 1.87 1.99 3gbpA1 LYS 29 HB3 -0.03 -0.07 -0.01 -0.04 1.79 1.64 3gbpA1 LYS 29 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 3gbpA1 LYS 29 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 3gbpA1 LYS 29 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.56 3gbpA1 LYS 29 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 3gbpA1 LYS 29 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3gbpA1 LYS 29 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 3gbpA1 SER 30 H -0.11 0.48 -0.15 -0.55 8.46 8.13 3gbpA1 SER 30 HA -0.03 0.05 0.70 -0.75 4.49 4.45 3gbpA1 SER 30 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 3gbpA1 SER 30 HB3 -0.06 -0.09 0.08 -0.04 3.93 3.82 3gbpA1 ALA 31 H -0.03 0.37 -0.51 -0.55 8.40 7.68 3gbpA1 ALA 31 HA 0.04 0.11 0.85 -0.75 4.34 4.58 3gbpA1 ALA 31 HB3 0.16 -0.00 0.06 -0.04 1.41 1.59 3gbpA1 PRO 32 HA 0.02 0.13 0.22 -0.51 4.44 4.30 3gbpA1 PRO 32 HB2 0.01 0.00 0.05 -0.04 2.28 2.31 3gbpA1 PRO 32 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 3gbpA1 PRO 32 HG2 0.02 -0.00 0.08 -0.04 2.03 2.08 3gbpA1 PRO 32 HG3 0.01 -0.00 0.07 -0.04 2.03 2.07 3gbpA1 PRO 32 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 3gbpA1 PRO 32 HD3 0.01 0.25 0.05 -0.04 3.65 3.92 3gbpA1 ASP 33 H 0.03 0.04 -0.37 -0.55 8.40 7.55 3gbpA1 ASP 33 HA 0.02 0.13 0.60 -0.75 4.63 4.63 3gbpA1 ASP 33 HB2 0.01 0.07 0.17 -0.04 2.71 2.91 3gbpA1 ASP 33 HB3 0.01 -0.08 0.03 -0.04 2.70 2.62 3gbpA1 VAL 34 H 0.05 0.40 -0.23 -0.55 8.24 7.91 3gbpA1 VAL 34 HA 0.03 0.42 1.00 -0.75 4.13 4.83 3gbpA1 VAL 34 HB 0.15 0.20 0.12 -0.04 2.12 2.55 3gbpA1 VAL 34 HG13 0.15 -0.06 -0.23 -0.04 0.97 0.79 3gbpA1 VAL 34 HG23 0.06 -0.05 -0.21 -0.04 0.95 0.72 3gbpA1 GLN 35 H 0.03 0.83 0.35 -0.55 8.47 9.13 3gbpA1 GLN 35 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 3gbpA1 GLN 35 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 3gbpA1 GLN 35 HA 0.03 0.12 0.84 -0.75 4.36 4.60 3gbpA1 GLN 35 HB2 0.02 0.05 -0.02 -0.04 2.15 2.15 3gbpA1 GLN 35 HB3 0.02 -0.02 0.12 -0.04 2.02 2.09 3gbpA1 GLN 35 HG2 0.02 0.04 -0.29 -0.04 2.40 2.13 3gbpA1 GLN 35 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 3gbpA1 LEU 36 H 0.04 0.17 0.08 -0.55 8.37 8.12 3gbpA1 LEU 36 HA 0.05 0.26 0.82 -0.75 4.35 4.73 3gbpA1 LEU 36 HB2 0.05 -0.04 0.08 -0.04 1.64 1.68 3gbpA1 LEU 36 HB3 0.06 -0.07 -0.11 -0.04 1.64 1.47 3gbpA1 LEU 36 HG 0.11 0.06 -0.05 -0.04 1.64 1.72 3gbpA1 LEU 36 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.78 3gbpA1 LEU 36 HD23 0.18 0.01 -0.12 -0.04 0.89 0.92 3gbpA1 LEU 37 H 0.04 0.66 0.35 -0.55 8.37 8.87 3gbpA1 LEU 37 HA 0.03 0.14 0.93 -0.75 4.35 4.70 3gbpA1 LEU 37 HB2 0.03 -0.10 0.18 -0.04 1.64 1.70 3gbpA1 LEU 37 HB3 0.02 -0.00 0.05 -0.04 1.64 1.67 3gbpA1 LEU 37 HG 0.02 0.05 -0.27 -0.04 1.64 1.40 3gbpA1 LEU 37 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3gbpA1 LEU 37 HD23 0.02 0.04 -0.19 -0.04 0.89 0.72 3gbpA1 MET 38 H 0.06 0.19 0.05 -0.55 8.47 8.22 3gbpA1 MET 38 HA 0.10 0.13 0.61 -0.75 4.52 4.62 3gbpA1 MET 38 HB2 0.13 0.00 0.05 -0.04 2.15 2.29 3gbpA1 MET 38 HB3 0.24 -0.08 -0.07 -0.04 2.03 2.09 3gbpA1 MET 38 HG2 0.06 0.09 -0.04 -0.04 2.63 2.70 3gbpA1 MET 38 HG3 0.08 -0.02 -0.04 -0.04 2.56 2.54 3gbpA1 MET 38 HE3 0.05 -0.02 -0.07 -0.04 2.10 2.02 3gbpA1 ASN 39 H 0.14 0.39 0.36 -0.55 8.53 8.88 3gbpA1 ASN 39 HD21 0.00 0.03 -0.08 -0.04 7.03 6.94 3gbpA1 ASN 39 HD22 -0.02 -0.04 0.09 -0.04 7.74 7.73 3gbpA1 ASN 39 HA -0.03 0.25 1.08 -0.75 4.76 5.31 3gbpA1 ASN 39 HB2 0.05 0.02 0.07 -0.04 2.88 2.97 3gbpA1 ASN 39 HB3 -0.00 -0.07 -0.18 -0.04 2.79 2.50 3gbpA1 ASP 40 H -0.22 0.29 0.14 -0.55 8.40 8.07 3gbpA1 ASP 40 HA -0.15 0.12 0.86 -0.75 4.63 4.71 3gbpA1 ASP 40 HB2 -1.39 0.07 0.07 -0.04 2.71 1.42 3gbpA1 ASP 40 HB3 -0.39 0.11 0.20 -0.04 2.70 2.58 3gbpA1 SER 41 H 0.02 0.65 0.17 -0.55 8.46 8.75 3gbpA1 SER 41 HA -0.01 0.20 0.50 -0.75 4.49 4.42 3gbpA1 SER 41 HB2 0.07 0.02 0.06 -0.04 3.95 4.07 3gbpA1 SER 41 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 3gbpA1 GLN 42 H -0.05 0.01 -0.18 -0.55 8.47 7.70 3gbpA1 GLN 42 HE21 -0.04 0.04 -0.00 -0.04 6.97 6.92 3gbpA1 GLN 42 HE22 -0.07 -0.05 -0.00 -0.04 7.69 7.53 3gbpA1 GLN 42 HA -0.06 -0.10 0.36 -0.75 4.36 3.80 3gbpA1 GLN 42 HB2 -0.02 0.16 -0.13 -0.04 2.15 2.12 3gbpA1 GLN 42 HB3 -0.03 0.01 0.17 -0.04 2.02 2.13 3gbpA1 GLN 42 HG2 -0.07 -0.08 -0.01 -0.04 2.40 2.21 3gbpA1 GLN 42 HG3 -0.08 0.10 -0.25 -0.04 2.39 2.12 3gbpA1 ASN 43 H -0.04 0.58 0.10 -0.55 8.53 8.63 3gbpA1 ASN 43 HD21 0.19 -0.02 0.04 -0.04 7.03 7.20 3gbpA1 ASN 43 HD22 0.09 0.04 0.03 -0.04 7.74 7.86 3gbpA1 ASN 43 HA 0.13 -0.01 0.28 -0.75 4.76 4.40 3gbpA1 ASN 43 HB2 -0.04 -0.11 -0.14 -0.04 2.88 2.55 3gbpA1 ASN 43 HB3 0.04 0.15 0.07 -0.04 2.79 3.01 3gbpA1 ASP 44 H 0.04 0.38 -0.40 -0.55 8.40 7.88 3gbpA1 ASP 44 HA 0.05 0.15 0.90 -0.75 4.63 4.97 3gbpA1 ASP 44 HB2 0.02 0.24 -0.01 -0.04 2.71 2.92 3gbpA1 ASP 44 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 3gbpA1 GLN 45 H 0.05 0.25 0.13 -0.55 8.47 8.36 3gbpA1 GLN 45 HE21 0.07 0.02 0.00 -0.04 6.97 7.02 3gbpA1 GLN 45 HE22 0.05 0.08 0.03 -0.04 7.69 7.81 3gbpA1 GLN 45 HA 0.06 0.03 0.53 -0.75 4.36 4.22 3gbpA1 GLN 45 HB2 0.05 -0.04 0.16 -0.04 2.15 2.28 3gbpA1 GLN 45 HB3 0.03 0.09 0.15 -0.04 2.02 2.25 3gbpA1 GLN 45 HG2 0.03 0.03 0.07 -0.04 2.40 2.49 3gbpA1 GLN 45 HG3 0.03 0.09 -0.03 -0.04 2.39 2.45 3gbpA1 SER 46 H 0.03 0.14 -0.04 -0.55 8.46 8.05 3gbpA1 SER 46 HA 0.02 0.10 0.45 -0.75 4.49 4.31 3gbpA1 SER 46 HB2 0.01 0.10 -0.07 -0.04 3.95 3.95 3gbpA1 SER 46 HB3 0.01 0.09 0.09 -0.04 3.93 4.08 3gbpA1 LYS 47 H 0.02 0.03 -0.33 -0.55 8.42 7.58 3gbpA1 LYS 47 HA 0.01 0.09 0.38 -0.75 4.32 4.04 3gbpA1 LYS 47 HB2 0.02 -0.06 0.20 -0.04 1.87 1.98 3gbpA1 LYS 47 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 3gbpA1 LYS 47 HG2 -0.01 0.11 0.00 -0.04 1.46 1.52 3gbpA1 LYS 47 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 3gbpA1 LYS 47 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3gbpA1 LYS 47 HD3 0.01 -0.08 0.05 -0.04 1.68 1.61 3gbpA1 LYS 47 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 3gbpA1 LYS 47 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 3gbpA1 GLN 48 H 0.03 0.40 -0.15 -0.55 8.47 8.21 3gbpA1 GLN 48 HE21 0.10 0.48 -0.08 -0.04 6.97 7.43 3gbpA1 GLN 48 HE22 0.09 -0.06 -0.21 -0.04 7.69 7.48 3gbpA1 GLN 48 HA 0.03 0.04 0.34 -0.75 4.36 4.02 3gbpA1 GLN 48 HB2 0.06 -0.00 0.14 -0.04 2.15 2.30 3gbpA1 GLN 48 HB3 0.05 0.07 0.21 -0.04 2.02 2.31 3gbpA1 GLN 48 HG2 0.06 0.05 -0.16 -0.04 2.40 2.31 3gbpA1 GLN 48 HG3 0.06 0.01 -0.02 -0.04 2.39 2.40 3gbpA1 ASN 49 H 0.03 0.59 -0.07 -0.55 8.53 8.54 3gbpA1 ASN 49 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 3gbpA1 ASN 49 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 3gbpA1 ASN 49 HA 0.03 -0.00 0.28 -0.75 4.76 4.31 3gbpA1 ASN 49 HB2 0.02 0.05 0.22 -0.04 2.88 3.13 3gbpA1 ASN 49 HB3 0.02 0.04 0.03 -0.04 2.79 2.83 3gbpA1 ASP 50 H 0.02 0.51 -0.25 -0.55 8.40 8.12 3gbpA1 ASP 50 HA 0.01 0.06 0.40 -0.75 4.63 4.35 3gbpA1 ASP 50 HB2 0.01 0.10 0.12 -0.04 2.71 2.89 3gbpA1 ASP 50 HB3 0.01 -0.02 0.07 -0.04 2.70 2.71 3gbpA1 GLN 51 H 0.02 0.42 -0.18 -0.55 8.47 8.18 3gbpA1 GLN 51 HE21 -0.04 0.21 -0.30 -0.04 6.97 6.79 3gbpA1 GLN 51 HE22 -0.03 0.02 -0.06 -0.04 7.69 7.59 3gbpA1 GLN 51 HA 0.01 0.04 0.46 -0.75 4.36 4.12 3gbpA1 GLN 51 HB2 0.02 0.08 0.12 -0.04 2.15 2.34 3gbpA1 GLN 51 HB3 0.02 -0.03 -0.02 -0.04 2.02 1.94 3gbpA1 GLN 51 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 3gbpA1 GLN 51 HG3 0.00 0.22 0.06 -0.04 2.39 2.63 3gbpA1 ILE 52 H 0.02 0.49 -0.17 -0.55 8.25 8.04 3gbpA1 ILE 52 HA 0.02 0.03 0.43 -0.75 4.18 3.90 3gbpA1 ILE 52 HB 0.03 0.11 0.08 -0.04 1.89 2.06 3gbpA1 ILE 52 HG12 0.03 0.01 -0.08 -0.04 1.49 1.41 3gbpA1 ILE 52 HG13 0.04 0.00 -0.07 -0.04 1.21 1.13 3gbpA1 ILE 52 HG23 0.02 0.01 -0.11 -0.04 0.93 0.80 3gbpA1 ILE 52 HD13 0.06 -0.04 -0.15 -0.04 0.88 0.71 3gbpA1 ASP 53 H 0.01 0.37 -0.18 -0.55 8.40 8.06 3gbpA1 ASP 53 HA 0.01 0.08 0.54 -0.75 4.63 4.51 3gbpA1 ASP 53 HB2 0.01 0.15 0.16 -0.04 2.71 2.98 3gbpA1 ASP 53 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 3gbpA1 VAL 54 H 0.01 0.45 -0.11 -0.55 8.24 8.03 3gbpA1 VAL 54 HA 0.01 0.05 0.44 -0.75 4.13 3.87 3gbpA1 VAL 54 HB 0.01 0.06 0.12 -0.04 2.12 2.27 3gbpA1 VAL 54 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 3gbpA1 VAL 54 HG23 0.00 0.04 0.04 -0.04 0.95 0.98 3gbpA1 LEU 55 H 0.01 0.49 -0.18 -0.55 8.37 8.15 3gbpA1 LEU 55 HA 0.01 0.05 0.35 -0.75 4.35 4.00 3gbpA1 LEU 55 HB2 0.02 0.05 0.14 -0.04 1.64 1.80 3gbpA1 LEU 55 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 3gbpA1 LEU 55 HG 0.02 0.10 -0.01 -0.04 1.64 1.70 3gbpA1 LEU 55 HD13 0.03 -0.04 -0.20 -0.04 0.93 0.69 3gbpA1 LEU 55 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 3gbpA1 LEU 56 H 0.01 0.47 -0.21 -0.55 8.37 8.09 3gbpA1 LEU 56 HA 0.01 0.08 0.46 -0.75 4.35 4.14 3gbpA1 LEU 56 HB2 0.00 0.04 0.18 -0.04 1.64 1.82 3gbpA1 LEU 56 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 3gbpA1 LEU 56 HG 0.01 0.15 0.05 -0.04 1.64 1.81 3gbpA1 LEU 56 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.67 3gbpA1 LEU 56 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 3gbpA1 ALA 57 H 0.01 0.48 -0.19 -0.55 8.40 8.15 3gbpA1 ALA 57 HA 0.00 -0.01 0.27 -0.75 4.34 3.85 3gbpA1 ALA 57 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3gbpA1 LYS 58 H 0.01 0.41 -0.39 -0.55 8.42 7.90 3gbpA1 LYS 58 HA 0.00 0.05 0.60 -0.75 4.32 4.22 3gbpA1 LYS 58 HB2 0.01 0.09 0.07 -0.04 1.87 1.99 3gbpA1 LYS 58 HB3 0.01 -0.06 0.12 -0.04 1.79 1.81 3gbpA1 LYS 58 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.32 3gbpA1 LYS 58 HG3 0.01 0.24 -0.00 -0.04 1.46 1.66 3gbpA1 LYS 58 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 3gbpA1 LYS 58 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3gbpA1 LYS 58 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.82 3gbpA1 LYS 58 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 3gbpA1 GLY 59 H 0.00 0.58 -0.34 -0.55 8.43 8.13 3gbpA1 GLY 59 HA2 0.00 0.05 0.31 -0.51 4.01 3.87 3gbpA1 GLY 59 HA3 0.00 -0.02 0.30 -0.51 4.01 3.79 3gbpA1 VAL 60 H 0.00 0.22 -0.04 -0.55 8.24 7.87 3gbpA1 VAL 60 HA -0.00 0.10 0.58 -0.75 4.13 4.06 3gbpA1 VAL 60 HB -0.00 0.04 0.09 -0.04 2.12 2.21 3gbpA1 VAL 60 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 3gbpA1 VAL 60 HG23 0.01 0.03 -0.19 -0.04 0.95 0.75 3gbpA1 LYS 61 H -0.01 0.60 0.43 -0.55 8.42 8.88 3gbpA1 LYS 61 HA -0.00 0.19 0.84 -0.75 4.32 4.60 3gbpA1 LYS 61 HB2 -0.03 -0.07 0.10 -0.04 1.87 1.84 3gbpA1 LYS 61 HB3 -0.02 0.12 0.29 -0.04 1.79 2.14 3gbpA1 LYS 61 HG2 -0.01 -0.06 0.18 -0.04 1.46 1.53 3gbpA1 LYS 61 HG3 -0.02 0.01 0.12 -0.04 1.46 1.53 3gbpA1 LYS 61 HD2 -0.01 0.04 0.14 -0.04 1.69 1.82 3gbpA1 LYS 61 HD3 -0.00 0.06 -0.01 -0.04 1.68 1.69 3gbpA1 LYS 61 HE2 -0.00 -0.01 0.08 -0.04 2.99 3.01 3gbpA1 LYS 61 HE3 -0.00 -0.05 0.07 -0.04 2.99 2.96 3gbpA1 ALA 62 H -0.02 0.24 0.15 -0.55 8.40 8.23 3gbpA1 ALA 62 HA -0.02 0.23 0.43 -0.75 4.34 4.22 3gbpA1 ALA 62 HB3 -0.07 -0.02 -0.02 -0.04 1.41 1.26 3gbpA1 LEU 63 H -0.03 0.65 0.25 -0.55 8.37 8.69 3gbpA1 LEU 63 HA -0.00 0.28 0.97 -0.75 4.35 4.85 3gbpA1 LEU 63 HB2 -0.05 0.00 0.12 -0.04 1.64 1.67 3gbpA1 LEU 63 HB3 -0.02 -0.11 -0.08 -0.04 1.64 1.39 3gbpA1 LEU 63 HG -0.00 0.11 -0.28 -0.04 1.64 1.42 3gbpA1 LEU 63 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 3gbpA1 LEU 63 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 3gbpA1 ALA 64 H 0.03 0.60 0.30 -0.55 8.40 8.79 3gbpA1 ALA 64 HA 0.05 0.30 0.88 -0.75 4.34 4.82 3gbpA1 ALA 64 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 3gbpA1 ILE 65 H 0.20 0.73 0.35 -0.55 8.25 8.98 3gbpA1 ILE 65 HA 0.13 0.10 1.00 -0.75 4.18 4.65 3gbpA1 ILE 65 HB 0.05 -0.02 0.01 -0.04 1.89 1.89 3gbpA1 ILE 65 HG12 -0.11 0.06 -0.34 -0.04 1.49 1.06 3gbpA1 ILE 65 HG13 -0.00 0.00 -0.16 -0.04 1.21 1.01 3gbpA1 ILE 65 HG23 0.16 -0.04 -0.25 -0.04 0.93 0.76 3gbpA1 ILE 65 HD13 0.05 0.07 -0.27 -0.04 0.88 0.68 3gbpA1 ASN 66 H -0.03 0.51 0.18 -0.55 8.53 8.63 3gbpA1 ASN 66 HD21 -0.17 -0.11 0.04 -0.04 7.03 6.76 3gbpA1 ASN 66 HD22 -0.30 0.36 0.30 -0.04 7.74 8.06 3gbpA1 ASN 66 HA -0.34 0.24 1.02 -0.75 4.76 4.92 3gbpA1 ASN 66 HB2 -1.33 0.06 0.12 -0.04 2.88 1.69 3gbpA1 ASN 66 HB3 -0.20 0.02 0.41 -0.04 2.79 2.97 3gbpA1 LEU 67 H 0.01 0.24 0.01 -0.55 8.37 8.07 3gbpA1 LEU 67 HA 0.07 0.05 0.29 -0.75 4.35 4.00 3gbpA1 LEU 67 HB2 -0.05 0.02 -0.26 -0.04 1.64 1.30 3gbpA1 LEU 67 HB3 -0.00 -0.04 -0.33 -0.04 1.64 1.24 3gbpA1 LEU 67 HG 0.20 0.04 -0.10 -0.04 1.64 1.73 3gbpA1 LEU 67 HD13 -0.27 0.03 -0.07 -0.04 0.93 0.58 3gbpA1 LEU 67 HD23 0.13 0.00 -0.17 -0.04 0.89 0.81 3gbpA1 VAL 68 H 0.07 0.11 0.08 -0.55 8.24 7.95 3gbpA1 VAL 68 HA 0.19 0.10 0.62 -0.75 4.13 4.29 3gbpA1 VAL 68 HB 0.10 -0.10 0.03 -0.04 2.12 2.10 3gbpA1 VAL 68 HG13 0.19 0.02 -0.25 -0.04 0.97 0.89 3gbpA1 VAL 68 HG23 0.17 0.02 -0.17 -0.04 0.95 0.93 3gbpA1 ASP 69 H 0.04 0.04 0.05 -0.55 8.40 7.98 3gbpA1 ASP 69 HA 0.00 0.30 0.78 -0.75 4.63 4.97 3gbpA1 ASP 69 HB2 0.03 0.04 0.03 -0.04 2.71 2.76 3gbpA1 ASP 69 HB3 0.01 -0.07 0.14 -0.04 2.70 2.74 3gbpA1 PRO 70 HA -0.15 0.11 0.31 -0.51 4.44 4.20 3gbpA1 PRO 70 HB2 -0.10 0.01 0.03 -0.04 2.28 2.18 3gbpA1 PRO 70 HB3 -0.16 0.30 -0.02 -0.04 2.02 2.10 3gbpA1 PRO 70 HG2 -0.13 0.03 0.04 -0.04 2.03 1.93 3gbpA1 PRO 70 HG3 -0.16 0.00 -0.06 -0.04 2.03 1.76 3gbpA1 PRO 70 HD2 -0.03 0.10 0.18 -0.04 3.68 3.89 3gbpA1 PRO 70 HD3 -0.05 0.37 0.16 -0.04 3.65 4.10 3gbpA1 ALA 71 H -0.05 0.13 -0.30 -0.55 8.40 7.63 3gbpA1 ALA 71 HA -0.07 0.12 0.63 -0.75 4.34 4.26 3gbpA1 ALA 71 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3gbpA1 ALA 72 H -0.04 0.54 -0.25 -0.55 8.40 8.11 3gbpA1 ALA 72 HA -0.01 0.16 0.65 -0.75 4.34 4.39 3gbpA1 ALA 72 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 3gbpA1 ALA 73 H -0.11 0.25 -0.49 -0.55 8.40 7.51 3gbpA1 ALA 73 HA -0.05 0.05 0.37 -0.75 4.34 3.96 3gbpA1 ALA 73 HB3 -0.34 0.04 0.10 -0.04 1.41 1.16 3gbpA1 GLY 74 H -0.03 0.17 -0.21 -0.55 8.43 7.80 3gbpA1 GLY 74 HA2 0.02 0.12 0.29 -0.51 4.01 3.92 3gbpA1 GLY 74 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 3gbpA1 THR 75 H 0.01 0.07 -0.23 -0.55 8.28 7.58 3gbpA1 THR 75 HA 0.01 0.07 0.33 -0.75 4.39 4.04 3gbpA1 THR 75 HB 0.03 0.11 0.16 -0.04 4.32 4.58 3gbpA1 THR 75 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 3gbpA1 VAL 76 H 0.08 0.45 -0.19 -0.55 8.24 8.03 3gbpA1 VAL 76 HA 0.06 0.04 0.33 -0.75 4.13 3.80 3gbpA1 VAL 76 HB 0.34 0.10 0.11 -0.04 2.12 2.63 3gbpA1 VAL 76 HG13 0.11 0.00 -0.12 -0.04 0.97 0.92 3gbpA1 VAL 76 HG23 0.14 0.02 -0.07 -0.04 0.95 1.00 3gbpA1 ILE 77 H 0.13 0.60 -0.07 -0.55 8.25 8.37 3gbpA1 ILE 77 HA -0.05 0.03 0.36 -0.75 4.18 3.76 3gbpA1 ILE 77 HB 0.07 0.05 0.09 -0.04 1.89 2.06 3gbpA1 ILE 77 HG12 0.31 0.02 -0.03 -0.04 1.49 1.75 3gbpA1 ILE 77 HG13 0.42 -0.07 -0.02 -0.04 1.21 1.50 3gbpA1 ILE 77 HG23 -0.14 0.00 -0.19 -0.04 0.93 0.57 3gbpA1 ILE 77 HD13 0.24 -0.02 -0.19 -0.04 0.88 0.86 3gbpA1 GLU 78 H -0.03 0.54 -0.17 -0.55 8.60 8.39 3gbpA1 GLU 78 HA -0.12 0.05 0.38 -0.75 4.29 3.84 3gbpA1 GLU 78 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 3gbpA1 GLU 78 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.94 3gbpA1 GLU 78 HG2 -0.02 0.20 0.03 -0.04 2.34 2.51 3gbpA1 GLU 78 HG3 -0.02 -0.07 -0.02 -0.04 2.34 2.19 3gbpA1 LYS 79 H -0.03 0.35 -0.30 -0.55 8.42 7.89 3gbpA1 LYS 79 HA -0.03 0.03 0.40 -0.75 4.32 3.97 3gbpA1 LYS 79 HB2 -0.01 0.11 0.14 -0.04 1.87 2.07 3gbpA1 LYS 79 HB3 -0.01 0.00 -0.04 -0.04 1.79 1.71 3gbpA1 LYS 79 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 3gbpA1 LYS 79 HG3 -0.00 0.13 0.05 -0.04 1.46 1.60 3gbpA1 LYS 79 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 3gbpA1 LYS 79 HD3 0.01 0.01 -0.09 -0.04 1.68 1.57 3gbpA1 LYS 79 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.83 3gbpA1 LYS 79 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 3gbpA1 ALA 80 H -0.06 0.50 -0.04 -0.55 8.40 8.25 3gbpA1 ALA 80 HA -0.02 0.08 0.31 -0.75 4.34 3.95 3gbpA1 ALA 80 HB3 -0.03 0.05 0.02 -0.04 1.41 1.41 3gbpA1 ARG 81 H -0.29 0.61 -0.14 -0.55 8.46 8.08 3gbpA1 ARG 81 HA -0.16 -0.00 0.31 -0.75 4.34 3.73 3gbpA1 ARG 81 HB2 -0.71 -0.08 0.08 -0.04 1.90 1.15 3gbpA1 ARG 81 HB3 -0.33 0.21 0.16 -0.04 1.80 1.79 3gbpA1 ARG 81 HG2 -0.10 0.02 -0.05 -0.04 1.67 1.50 3gbpA1 ARG 81 HG3 -0.06 0.01 -0.40 -0.04 1.67 1.19 3gbpA1 ARG 81 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.11 3gbpA1 ARG 81 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 3gbpA1 GLY 82 H -0.07 0.37 -0.18 -0.55 8.43 8.00 3gbpA1 GLY 82 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 3gbpA1 GLY 82 HA3 -0.02 0.03 0.34 -0.51 4.01 3.85 3gbpA1 GLN 83 H -0.01 0.32 -0.44 -0.55 8.47 7.80 3gbpA1 GLN 83 HE21 0.00 0.03 0.01 -0.04 6.97 6.98 3gbpA1 GLN 83 HE22 0.01 0.07 0.05 -0.04 7.69 7.77 3gbpA1 GLN 83 HA 0.01 0.10 0.58 -0.75 4.36 4.30 3gbpA1 GLN 83 HB2 0.00 -0.10 -0.01 -0.04 2.15 2.00 3gbpA1 GLN 83 HB3 0.01 0.12 0.09 -0.04 2.02 2.20 3gbpA1 GLN 83 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 3gbpA1 GLN 83 HG3 0.01 0.01 0.12 -0.04 2.39 2.50 3gbpA1 ASN 84 H 0.04 0.49 -0.42 -0.55 8.53 8.09 3gbpA1 ASN 84 HD21 0.04 -0.09 0.01 -0.04 7.03 6.95 3gbpA1 ASN 84 HD22 0.03 0.03 -0.08 -0.04 7.74 7.68 3gbpA1 ASN 84 HA 0.16 -0.08 0.28 -0.75 4.76 4.37 3gbpA1 ASN 84 HB2 0.04 0.10 -0.15 -0.04 2.88 2.83 3gbpA1 ASN 84 HB3 0.06 -0.04 0.26 -0.04 2.79 3.03 3gbpA1 VAL 85 H 0.11 0.31 -0.24 -0.55 8.24 7.87 3gbpA1 VAL 85 HA 0.05 0.30 0.71 -0.75 4.13 4.44 3gbpA1 VAL 85 HB 0.04 -0.08 0.03 -0.04 2.12 2.07 3gbpA1 VAL 85 HG13 0.02 -0.02 -0.34 -0.04 0.97 0.59 3gbpA1 VAL 85 HG23 0.02 0.06 -0.10 -0.04 0.95 0.89 3gbpA1 PRO 86 HA 0.08 0.08 0.68 -0.51 4.44 4.77 3gbpA1 PRO 86 HB2 -0.02 -0.09 0.02 -0.04 2.28 2.14 3gbpA1 PRO 86 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 3gbpA1 PRO 86 HG2 -0.02 0.13 -0.08 -0.04 2.03 2.02 3gbpA1 PRO 86 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.03 3gbpA1 PRO 86 HD2 0.01 0.29 0.24 -0.04 3.68 4.18 3gbpA1 PRO 86 HD3 0.03 0.33 0.28 -0.04 3.65 4.25 3gbpA1 VAL 87 H 0.08 0.54 0.21 -0.55 8.24 8.52 3gbpA1 VAL 87 HA -0.09 0.28 0.95 -0.75 4.13 4.51 3gbpA1 VAL 87 HB -0.33 -0.10 0.09 -0.04 2.12 1.73 3gbpA1 VAL 87 HG13 -0.58 -0.03 -0.19 -0.04 0.97 0.12 3gbpA1 VAL 87 HG23 0.05 0.03 -0.19 -0.04 0.95 0.79 3gbpA1 VAL 88 H -0.08 0.78 0.34 -0.55 8.24 8.74 3gbpA1 VAL 88 HA 0.08 0.17 0.93 -0.75 4.13 4.55 3gbpA1 VAL 88 HB -0.05 -0.08 0.23 -0.04 2.12 2.17 3gbpA1 VAL 88 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 3gbpA1 VAL 88 HG23 -0.10 0.03 -0.10 -0.04 0.95 0.74 3gbpA1 PHE 89 H 0.23 0.70 0.28 -0.55 8.34 8.99 3gbpA1 PHE 89 HA 0.17 0.15 0.90 -0.75 4.62 5.08 3gbpA1 PHE 89 HB2 0.31 0.08 0.24 -0.04 3.15 3.74 3gbpA1 PHE 89 HB3 0.24 -0.01 0.12 -0.04 3.06 3.37 3gbpA1 PHE 89 HD2 0.10 0.06 0.02 -0.04 7.28 7.42 3gbpA1 PHE 89 HE2 0.07 -0.00 -0.07 -0.04 7.38 7.34 3gbpA1 PHE 89 HZ 0.05 0.05 -0.01 -0.04 7.32 7.37 3gbpA1 PHE 90 H 0.14 0.59 0.43 -0.55 8.34 8.95 3gbpA1 PHE 90 HA -0.30 0.22 0.80 -0.75 4.62 4.58 3gbpA1 PHE 90 HB2 -0.13 -0.01 0.16 -0.04 3.15 3.13 3gbpA1 PHE 90 HB3 -0.11 0.07 -0.09 -0.04 3.06 2.89 3gbpA1 PHE 90 HD2 -0.00 0.03 -0.17 -0.04 7.28 7.09 3gbpA1 PHE 90 HE2 0.00 -0.01 -0.31 -0.04 7.38 7.03 3gbpA1 PHE 90 HZ 0.02 0.01 -0.15 -0.04 7.32 7.16 3gbpA1 ASN 91 H 0.02 0.62 0.29 -0.55 8.53 8.92 3gbpA1 ASN 91 HD21 0.03 -0.09 -0.02 -0.04 7.03 6.92 3gbpA1 ASN 91 HD22 0.20 0.02 0.02 -0.04 7.74 7.93 3gbpA1 ASN 91 HA 0.15 -0.04 0.46 -0.75 4.76 4.57 3gbpA1 ASN 91 HB2 0.17 0.00 -0.01 -0.04 2.88 3.00 3gbpA1 ASN 91 HB3 -0.10 0.14 -0.19 -0.04 2.79 2.60 3gbpA1 LYS 92 H 0.01 0.58 0.24 -0.55 8.42 8.70 3gbpA1 LYS 92 HA -0.21 0.00 0.88 -0.75 4.32 4.24 3gbpA1 LYS 92 HB2 -0.10 -0.04 0.14 -0.04 1.87 1.83 3gbpA1 LYS 92 HB3 -0.19 -0.02 -0.01 -0.04 1.79 1.53 3gbpA1 LYS 92 HG2 -0.10 -0.07 -0.05 -0.04 1.46 1.20 3gbpA1 LYS 92 HG3 -0.20 0.02 0.03 -0.04 1.46 1.27 3gbpA1 LYS 92 HD2 -0.16 0.09 -0.11 -0.04 1.69 1.47 3gbpA1 LYS 92 HD3 -0.06 -0.13 0.05 -0.04 1.68 1.50 3gbpA1 LYS 92 HE2 -0.56 -0.17 0.04 -0.04 2.99 2.26 3gbpA1 LYS 92 HE3 -0.82 0.13 0.08 -0.04 2.99 2.34 3gbpA1 GLU 93 H -0.23 0.03 0.10 -0.55 8.60 7.96 3gbpA1 GLU 93 HA -0.82 0.19 0.28 -0.75 4.29 3.19 3gbpA1 GLU 93 HB2 -0.34 -0.10 0.06 -0.04 2.09 1.67 3gbpA1 GLU 93 HB3 -0.29 -0.06 0.09 -0.04 1.99 1.69 3gbpA1 GLU 93 HG2 -0.49 0.30 -0.10 -0.04 2.34 2.01 3gbpA1 GLU 93 HG3 -1.59 0.02 -0.06 -0.04 2.34 0.67 3gbpA1 PRO 94 HA -0.27 0.08 0.71 -0.51 4.44 4.45 3gbpA1 PRO 94 HB2 -0.30 0.12 -0.10 -0.04 2.28 1.96 3gbpA1 PRO 94 HB3 -0.47 -0.05 0.14 -0.04 2.02 1.60 3gbpA1 PRO 94 HG2 -0.60 0.12 0.03 -0.04 2.03 1.53 3gbpA1 PRO 94 HG3 -0.84 0.00 0.09 -0.04 2.03 1.24 3gbpA1 PRO 94 HD2 -0.48 0.11 0.13 -0.04 3.68 3.40 3gbpA1 PRO 94 HD3 -0.33 0.24 0.24 -0.04 3.65 3.75 3gbpA1 SER 95 H -0.17 0.14 0.17 -0.55 8.46 8.05 3gbpA1 SER 95 HA -0.10 0.08 0.43 -0.75 4.49 4.15 3gbpA1 SER 95 HB2 -0.08 0.11 0.15 -0.04 3.95 4.09 3gbpA1 SER 95 HB3 -0.09 -0.02 0.15 -0.04 3.93 3.93 3gbpA1 ARG 96 H -0.07 0.17 0.19 -0.55 8.46 8.20 3gbpA1 ARG 96 HA -0.05 0.18 0.43 -0.75 4.34 4.15 3gbpA1 ARG 96 HB2 -0.04 0.03 0.15 -0.04 1.90 2.00 3gbpA1 ARG 96 HB3 -0.03 -0.04 0.12 -0.04 1.80 1.81 3gbpA1 ARG 96 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.63 3gbpA1 ARG 96 HG3 -0.02 0.02 -0.14 -0.04 1.67 1.49 3gbpA1 ARG 96 HD2 -0.03 -0.03 0.06 -0.04 3.22 3.18 3gbpA1 ARG 96 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 3gbpA1 LYS 97 H -0.04 0.00 -0.19 -0.55 8.42 7.64 3gbpA1 LYS 97 HA -0.01 0.18 0.35 -0.75 4.32 4.09 3gbpA1 LYS 97 HB2 -0.02 -0.05 -0.01 -0.04 1.87 1.75 3gbpA1 LYS 97 HB3 -0.01 0.11 0.01 -0.04 1.79 1.85 3gbpA1 LYS 97 HG2 -0.02 0.10 -0.02 -0.04 1.46 1.49 3gbpA1 LYS 97 HG3 -0.03 -0.17 0.05 -0.04 1.46 1.27 3gbpA1 LYS 97 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.59 3gbpA1 LYS 97 HD3 -0.01 0.08 -0.01 -0.04 1.68 1.70 3gbpA1 LYS 97 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 3gbpA1 LYS 97 HE3 -0.02 -0.08 0.03 -0.04 2.99 2.87 3gbpA1 ALA 98 H -0.05 -0.06 -0.40 -0.55 8.40 7.34 3gbpA1 ALA 98 HA -0.01 0.12 0.48 -0.75 4.34 4.18 3gbpA1 ALA 98 HB3 -0.08 0.00 0.03 -0.04 1.41 1.32 3gbpA1 LEU 99 H -0.05 0.50 -0.16 -0.55 8.37 8.12 3gbpA1 LEU 99 HA 0.07 -0.01 0.22 -0.75 4.35 3.89 3gbpA1 LEU 99 HB2 -0.03 0.02 0.15 -0.04 1.64 1.75 3gbpA1 LEU 99 HB3 -0.01 0.10 -0.02 -0.04 1.64 1.67 3gbpA1 LEU 99 HG -0.07 -0.04 -0.11 -0.04 1.64 1.38 3gbpA1 LEU 99 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 3gbpA1 LEU 99 HD23 0.17 -0.00 -0.22 -0.04 0.89 0.80 3gbpA1 ASP 100 H -0.01 0.44 -0.24 -0.55 8.40 8.04 3gbpA1 ASP 100 HA -0.02 0.10 0.29 -0.75 4.63 4.24 3gbpA1 ASP 100 HB2 -0.00 -0.03 0.06 -0.04 2.71 2.69 3gbpA1 ASP 100 HB3 -0.00 -0.03 0.03 -0.04 2.70 2.66 3gbpA1 SER 101 H 0.03 0.37 -0.41 -0.55 8.46 7.90 3gbpA1 SER 101 HA 0.04 0.04 0.51 -0.75 4.49 4.32 3gbpA1 SER 101 HB2 0.04 -0.08 0.13 -0.04 3.95 3.99 3gbpA1 SER 101 HB3 0.02 0.02 0.14 -0.04 3.93 4.08 3gbpA1 TYR 102 H 0.11 0.49 -0.34 -0.55 8.29 7.99 3gbpA1 TYR 102 HA 0.01 0.10 0.90 -0.75 4.56 4.82 3gbpA1 TYR 102 HB2 0.04 0.01 -0.22 -0.04 3.06 2.85 3gbpA1 TYR 102 HB3 0.04 0.01 0.03 -0.04 2.98 3.03 3gbpA1 TYR 102 HD2 0.03 -0.00 0.00 -0.04 7.15 7.14 3gbpA1 TYR 102 HE2 0.01 0.13 -0.04 -0.04 6.85 6.91 3gbpA1 ASP 103 H -0.03 0.19 0.13 -0.55 8.40 8.14 3gbpA1 ASP 103 HA -0.14 0.15 0.49 -0.75 4.63 4.37 3gbpA1 ASP 103 HB2 -0.05 -0.00 0.14 -0.04 2.71 2.75 3gbpA1 ASP 103 HB3 -0.14 0.06 -0.03 -0.04 2.70 2.55 3gbpA1 LYS 104 H -1.25 0.02 -0.27 -0.55 8.42 6.35 3gbpA1 LYS 104 HA -0.07 0.25 0.87 -0.75 4.32 4.62 3gbpA1 LYS 104 HB2 -0.94 0.01 -0.04 -0.04 1.87 0.85 3gbpA1 LYS 104 HB3 -0.13 -0.03 0.15 -0.04 1.79 1.73 3gbpA1 LYS 104 HG2 -0.07 0.07 -0.07 -0.04 1.46 1.35 3gbpA1 LYS 104 HG3 -0.22 -0.10 -0.30 -0.04 1.46 0.79 3gbpA1 LYS 104 HD2 -0.17 -0.07 -0.20 -0.04 1.69 1.21 3gbpA1 LYS 104 HD3 -0.01 0.10 -0.32 -0.04 1.68 1.40 3gbpA1 LYS 104 HE2 -0.02 -0.10 -0.07 -0.04 2.99 2.76 3gbpA1 LYS 104 HE3 0.05 0.07 -0.07 -0.04 2.99 3.00 3gbpA1 ALA 105 H -0.26 0.39 -0.30 -0.55 8.40 7.67 3gbpA1 ALA 105 HA 0.11 0.22 0.82 -0.75 4.34 4.73 3gbpA1 ALA 105 HB3 0.25 0.02 0.10 -0.04 1.41 1.75 3gbpA1 TYR 106 H 0.22 0.55 0.48 -0.55 8.29 8.99 3gbpA1 TYR 106 HA 0.09 0.22 0.90 -0.75 4.56 5.02 3gbpA1 TYR 106 HB2 -0.01 -0.04 0.08 -0.04 3.06 3.04 3gbpA1 TYR 106 HB3 0.01 -0.00 0.08 -0.04 2.98 3.02 3gbpA1 TYR 106 HD2 -0.02 0.07 -0.24 -0.04 7.15 6.93 3gbpA1 TYR 106 HE2 -0.04 -0.04 -0.06 -0.04 6.85 6.67 3gbpA1 TYR 107 H 0.25 0.67 0.32 -0.55 8.29 8.98 3gbpA1 TYR 107 HA 0.20 0.41 1.12 -0.75 4.56 5.54 3gbpA1 TYR 107 HB2 0.12 0.02 -0.13 -0.04 3.06 3.03 3gbpA1 TYR 107 HB3 0.07 -0.02 0.01 -0.04 2.98 3.01 3gbpA1 TYR 107 HD2 0.10 0.02 -0.20 -0.04 7.15 7.03 3gbpA1 TYR 107 HE2 0.03 -0.06 -0.43 -0.04 6.85 6.35 3gbpA1 VAL 108 H -0.44 0.62 0.33 -0.55 8.24 8.20 3gbpA1 VAL 108 HA -0.29 0.22 1.00 -0.75 4.13 4.30 3gbpA1 VAL 108 HB -0.19 -0.05 0.20 -0.04 2.12 2.03 3gbpA1 VAL 108 HG13 -0.29 0.01 0.01 -0.04 0.97 0.65 3gbpA1 VAL 108 HG23 -0.25 0.01 -0.20 -0.04 0.95 0.47 3gbpA1 GLY 109 H -0.22 0.79 0.29 -0.55 8.43 8.74 3gbpA1 GLY 109 HA2 -0.09 0.02 0.64 -0.51 4.01 4.07 3gbpA1 GLY 109 HA3 0.09 -0.01 0.41 -0.51 4.01 3.99 3gbpA1 THR 110 H 0.14 0.25 0.24 -0.55 8.28 8.37 3gbpA1 THR 110 HA -0.04 0.19 0.78 -0.75 4.39 4.57 3gbpA1 THR 110 HB -0.28 0.09 0.03 -0.04 4.32 4.13 3gbpA1 THR 110 HG23 -0.42 0.02 -0.13 -0.04 1.22 0.64 3gbpA1 ASP 111 H 0.09 0.31 0.03 -0.55 8.40 8.29 3gbpA1 ASP 111 HA 0.08 0.15 0.78 -0.75 4.63 4.88 3gbpA1 ASP 111 HB2 0.06 0.13 0.05 -0.04 2.71 2.91 3gbpA1 ASP 111 HB3 0.10 0.02 0.18 -0.04 2.70 2.96 3gbpA1 SER 112 H 0.10 0.35 -0.00 -0.55 8.46 8.36 3gbpA1 SER 112 HA 0.18 0.02 0.25 -0.75 4.49 4.19 3gbpA1 SER 112 HB2 0.05 0.04 0.10 -0.04 3.95 4.10 3gbpA1 SER 112 HB3 0.11 0.04 -0.01 -0.04 3.93 4.02 3gbpA1 LYS 113 H -0.06 0.14 -0.23 -0.55 8.42 7.71 3gbpA1 LYS 113 HA -0.28 0.05 0.21 -0.75 4.32 3.54 3gbpA1 LYS 113 HB2 -0.18 -0.04 0.00 -0.04 1.87 1.61 3gbpA1 LYS 113 HB3 -0.37 0.09 -0.18 -0.04 1.79 1.29 3gbpA1 LYS 113 HG2 -1.33 0.02 0.03 -0.04 1.46 0.14 3gbpA1 LYS 113 HG3 -0.31 -0.02 0.03 -0.04 1.46 1.11 3gbpA1 LYS 113 HD2 -0.35 0.05 -0.02 -0.04 1.69 1.34 3gbpA1 LYS 113 HD3 -0.22 0.02 -0.03 -0.04 1.68 1.41 3gbpA1 LYS 113 HE2 -0.26 -0.01 -0.12 -0.04 2.99 2.56 3gbpA1 LYS 113 HE3 -0.81 -0.03 -0.05 -0.04 2.99 2.05 3gbpA1 GLU 114 H -0.02 0.40 -0.31 -0.55 8.60 8.12 3gbpA1 GLU 114 HA -0.05 0.08 0.42 -0.75 4.29 3.99 3gbpA1 GLU 114 HB2 0.04 0.02 0.11 -0.04 2.09 2.21 3gbpA1 GLU 114 HB3 0.15 0.19 0.17 -0.04 1.99 2.46 3gbpA1 GLU 114 HG2 0.11 -0.04 -0.14 -0.04 2.34 2.24 3gbpA1 GLU 114 HG3 0.07 0.06 0.05 -0.04 2.34 2.48 3gbpA1 SER 115 H -0.33 0.43 -0.15 -0.55 8.46 7.86 3gbpA1 SER 115 HA -0.44 0.06 0.41 -0.75 4.49 3.76 3gbpA1 SER 115 HB2 -0.55 -0.03 0.01 -0.04 3.95 3.34 3gbpA1 SER 115 HB3 -2.36 -0.02 0.06 -0.04 3.93 1.57 3gbpA1 GLY 116 H -0.13 0.24 -0.20 -0.55 8.43 7.81 3gbpA1 GLY 116 HA2 -0.04 0.06 0.38 -0.51 4.01 3.90 3gbpA1 GLY 116 HA3 0.05 0.07 0.20 -0.51 4.01 3.81 3gbpA1 VAL 117 H -0.02 0.54 -0.10 -0.55 8.24 8.11 3gbpA1 VAL 117 HA 0.02 0.11 0.41 -0.75 4.13 3.91 3gbpA1 VAL 117 HB -0.02 0.02 0.16 -0.04 2.12 2.23 3gbpA1 VAL 117 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 3gbpA1 VAL 117 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 3gbpA1 ILE 118 H -0.04 0.58 -0.12 -0.55 8.25 8.13 3gbpA1 ILE 118 HA 0.00 0.05 0.30 -0.75 4.18 3.78 3gbpA1 ILE 118 HB -0.05 0.05 0.07 -0.04 1.89 1.93 3gbpA1 ILE 118 HG12 0.03 0.00 0.01 -0.04 1.49 1.49 3gbpA1 ILE 118 HG13 -0.00 0.27 0.08 -0.04 1.21 1.52 3gbpA1 ILE 118 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 3gbpA1 ILE 118 HD13 0.08 -0.04 -0.22 -0.04 0.88 0.66 3gbpA1 GLN 119 H -0.06 0.56 -0.25 -0.55 8.47 8.18 3gbpA1 GLN 119 HE21 0.05 0.38 -0.14 -0.04 6.97 7.21 3gbpA1 GLN 119 HE22 0.08 0.20 -0.22 -0.04 7.69 7.72 3gbpA1 GLN 119 HA -0.02 -0.02 0.34 -0.75 4.36 3.90 3gbpA1 GLN 119 HB2 -0.06 0.10 0.10 -0.04 2.15 2.24 3gbpA1 GLN 119 HB3 -0.08 0.04 0.08 -0.04 2.02 2.02 3gbpA1 GLN 119 HG2 -0.09 -0.03 -0.02 -0.04 2.40 2.22 3gbpA1 GLN 119 HG3 0.02 0.02 -0.03 -0.04 2.39 2.35 3gbpA1 GLY 120 H -0.07 0.57 -0.17 -0.55 8.43 8.21 3gbpA1 GLY 120 HA2 -0.17 0.01 0.45 -0.51 4.01 3.79 3gbpA1 GLY 120 HA3 -0.09 0.10 0.37 -0.51 4.01 3.88 3gbpA1 ASP 121 H -0.03 0.55 -0.12 -0.55 8.40 8.25 3gbpA1 ASP 121 HA -0.01 0.08 0.61 -0.75 4.63 4.55 3gbpA1 ASP 121 HB2 0.01 0.05 0.13 -0.04 2.71 2.85 3gbpA1 ASP 121 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 3gbpA1 LEU 122 H -0.00 0.53 -0.21 -0.55 8.37 8.15 3gbpA1 LEU 122 HA 0.14 0.03 0.55 -0.75 4.35 4.32 3gbpA1 LEU 122 HB2 0.05 0.14 0.13 -0.04 1.64 1.91 3gbpA1 LEU 122 HB3 0.41 -0.01 -0.10 -0.04 1.64 1.90 3gbpA1 LEU 122 HG 0.09 0.09 -0.04 -0.04 1.64 1.75 3gbpA1 LEU 122 HD13 0.19 -0.00 -0.07 -0.04 0.93 1.00 3gbpA1 LEU 122 HD23 0.20 -0.02 -0.08 -0.04 0.89 0.95 3gbpA1 ILE 123 H -0.22 0.48 -0.11 -0.55 8.25 7.85 3gbpA1 ILE 123 HA -0.24 0.03 0.33 -0.75 4.18 3.55 3gbpA1 ILE 123 HB -0.30 0.08 0.14 -0.04 1.89 1.78 3gbpA1 ILE 123 HG12 -2.01 -0.03 -0.05 -0.04 1.49 -0.64 3gbpA1 ILE 123 HG13 -0.98 0.10 0.07 -0.04 1.21 0.35 3gbpA1 ILE 123 HG23 -0.23 0.00 -0.14 -0.04 0.93 0.52 3gbpA1 ILE 123 HD13 -0.41 -0.04 -0.12 -0.04 0.88 0.27 3gbpA1 ALA 124 H -0.05 0.63 -0.07 -0.55 8.40 8.36 3gbpA1 ALA 124 HA 0.08 0.02 0.37 -0.75 4.34 4.07 3gbpA1 ALA 124 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3gbpA1 LYS 125 H 0.04 0.52 -0.19 -0.55 8.42 8.23 3gbpA1 LYS 125 HA -0.01 0.01 0.43 -0.75 4.32 3.99 3gbpA1 LYS 125 HB2 -0.04 -0.02 0.14 -0.04 1.87 1.91 3gbpA1 LYS 125 HB3 -0.06 0.14 0.21 -0.04 1.79 2.04 3gbpA1 LYS 125 HG2 -0.44 0.03 -0.26 -0.04 1.46 0.75 3gbpA1 LYS 125 HG3 -0.13 -0.03 0.02 -0.04 1.46 1.27 3gbpA1 LYS 125 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 3gbpA1 LYS 125 HD3 -0.13 -0.00 0.01 -0.04 1.68 1.51 3gbpA1 LYS 125 HE2 -0.26 0.00 -0.03 -0.04 2.99 2.66 3gbpA1 LYS 125 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.85 3gbpA1 HIS 126 H 0.24 0.50 -0.21 -0.55 8.41 8.39 3gbpA1 HIS 126 HA -0.01 0.02 0.39 -0.75 4.63 4.28 3gbpA1 HIS 126 HB2 0.71 0.05 0.07 -0.04 3.26 4.05 3gbpA1 HIS 126 HB3 0.27 -0.01 0.05 -0.04 3.20 3.46 3gbpA1 HIS 126 HD2 0.08 0.02 0.03 -0.04 6.97 7.05 3gbpA1 HIS 126 HE1 0.18 -0.15 0.03 -0.04 7.75 7.78 3gbpA1 TRP 127 H 0.45 0.61 -0.11 -0.55 7.97 8.36 3gbpA1 TRP 127 HE1 0.05 0.08 -0.18 -0.04 10.20 10.11 3gbpA1 TRP 127 HA 0.21 0.07 0.46 -0.75 4.62 4.60 3gbpA1 TRP 127 HB2 0.25 -0.03 0.01 -0.04 3.23 3.43 3gbpA1 TRP 127 HB3 0.09 0.05 0.10 -0.04 3.23 3.42 3gbpA1 TRP 127 HD1 0.04 0.01 -0.19 -0.04 7.22 7.04 3gbpA1 TRP 127 HE3 0.60 -0.00 -0.09 -0.04 7.59 8.06 3gbpA1 TRP 127 HZ2 0.08 -0.01 -0.43 -0.04 7.44 7.04 3gbpA1 TRP 127 HZ3 0.23 0.14 -0.19 -0.04 7.13 7.27 3gbpA1 TRP 127 HH2 0.12 0.02 -0.08 -0.04 7.19 7.21 3gbpA1 GLN 128 H 0.20 0.52 -0.09 -0.55 8.47 8.56 3gbpA1 GLN 128 HE21 0.06 0.08 0.01 -0.04 6.97 7.08 3gbpA1 GLN 128 HE22 0.04 -0.08 -0.08 -0.04 7.69 7.53 3gbpA1 GLN 128 HA -0.01 0.01 0.19 -0.75 4.36 3.80 3gbpA1 GLN 128 HB2 -0.03 0.01 0.01 -0.04 2.15 2.10 3gbpA1 GLN 128 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 3gbpA1 GLN 128 HG2 0.06 0.31 0.11 -0.04 2.40 2.85 3gbpA1 GLN 128 HG3 0.02 -0.09 0.02 -0.04 2.39 2.30 3gbpA1 ALA 129 H -0.09 0.43 -0.16 -0.55 8.40 8.04 3gbpA1 ALA 129 HA -0.13 -0.02 0.34 -0.75 4.34 3.77 3gbpA1 ALA 129 HB3 -0.14 -0.01 0.10 -0.04 1.41 1.32 3gbpA1 ASN 130 H -0.46 0.49 -0.54 -0.55 8.53 7.48 3gbpA1 ASN 130 HD21 -0.24 -0.10 -0.02 -0.04 7.03 6.63 3gbpA1 ASN 130 HD22 -0.77 0.52 0.12 -0.04 7.74 7.58 3gbpA1 ASN 130 HA -0.45 0.10 0.99 -0.75 4.76 4.65 3gbpA1 ASN 130 HB2 -2.14 0.15 0.25 -0.04 2.88 1.10 3gbpA1 ASN 130 HB3 -1.47 -0.13 0.11 -0.04 2.79 1.27 3gbpA1 GLN 131 H -0.30 0.29 -0.05 -0.55 8.47 7.86 3gbpA1 GLN 131 HE21 -0.06 -0.06 0.02 -0.04 6.97 6.83 3gbpA1 GLN 131 HE22 -0.10 0.07 0.04 -0.04 7.69 7.66 3gbpA1 GLN 131 HA -0.46 0.15 0.21 -0.75 4.36 3.51 3gbpA1 GLN 131 HB2 -0.17 -0.04 0.14 -0.04 2.15 2.03 3gbpA1 GLN 131 HB3 -0.17 -0.02 0.06 -0.04 2.02 1.85 3gbpA1 GLN 131 HG2 -0.24 0.08 0.05 -0.04 2.40 2.25 3gbpA1 GLN 131 HG3 -0.18 0.11 0.06 -0.04 2.39 2.33 3gbpA1 GLY 132 H -0.21 0.08 -0.25 -0.55 8.43 7.50 3gbpA1 GLY 132 HA2 -0.05 0.09 0.31 -0.51 4.01 3.85 3gbpA1 GLY 132 HA3 -0.02 0.01 0.27 -0.51 4.01 3.76 3gbpA1 TRP 133 H -0.11 0.51 -0.31 -0.55 7.97 7.51 3gbpA1 TRP 133 HE1 0.03 0.01 0.02 -0.04 10.20 10.21 3gbpA1 TRP 133 HA 0.00 0.09 0.48 -0.75 4.62 4.43 3gbpA1 TRP 133 HB2 -0.34 0.18 0.10 -0.04 3.23 3.13 3gbpA1 TRP 133 HB3 0.23 -0.05 0.09 -0.04 3.23 3.46 3gbpA1 TRP 133 HD1 0.00 -0.05 -0.09 -0.04 7.22 7.04 3gbpA1 TRP 133 HE3 0.59 -0.03 -0.07 -0.04 7.59 8.04 3gbpA1 TRP 133 HZ2 0.02 -0.01 0.01 -0.04 7.44 7.42 3gbpA1 TRP 133 HZ3 0.53 -0.10 -0.23 -0.04 7.13 7.28 3gbpA1 TRP 133 HH2 0.14 -0.09 -0.03 -0.04 7.19 7.16 3gbpA1 ASP 134 H -0.24 0.38 -0.40 -0.55 8.40 7.59 3gbpA1 ASP 134 HA 0.33 0.09 0.70 -0.75 4.63 5.00 3gbpA1 ASP 134 HB2 -0.53 0.06 0.06 -0.04 2.71 2.25 3gbpA1 ASP 134 HB3 -0.12 0.10 0.24 -0.04 2.70 2.87 3gbpA1 LEU 135 H 0.16 0.51 -0.24 -0.55 8.37 8.25 3gbpA1 LEU 135 HA 0.06 0.10 0.22 -0.75 4.35 3.98 3gbpA1 LEU 135 HB2 0.08 -0.08 0.09 -0.04 1.64 1.69 3gbpA1 LEU 135 HB3 0.06 0.01 0.02 -0.04 1.64 1.68 3gbpA1 LEU 135 HG 0.12 0.14 0.11 -0.04 1.64 1.96 3gbpA1 LEU 135 HD13 0.05 0.00 -0.06 -0.04 0.93 0.88 3gbpA1 LEU 135 HD23 0.08 0.02 0.03 -0.04 0.89 0.98 3gbpA1 ASN 136 H 0.09 0.13 -0.05 -0.55 8.53 8.16 3gbpA1 ASN 136 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.97 3gbpA1 ASN 136 HD22 0.03 0.02 0.01 -0.04 7.74 7.75 3gbpA1 ASN 136 HA 0.04 0.25 0.96 -0.75 4.76 5.26 3gbpA1 ASN 136 HB2 0.04 0.00 0.16 -0.04 2.88 3.04 3gbpA1 ASN 136 HB3 0.05 0.05 0.08 -0.04 2.79 2.92 3gbpA1 LYS 137 H 0.05 0.66 -0.43 -0.55 8.42 8.15 3gbpA1 LYS 137 HA 0.04 0.03 0.33 -0.75 4.32 3.97 3gbpA1 LYS 137 HB2 0.02 0.04 -0.21 -0.04 1.87 1.69 3gbpA1 LYS 137 HB3 0.02 -0.06 0.16 -0.04 1.79 1.86 3gbpA1 LYS 137 HG2 0.00 0.06 0.06 -0.04 1.46 1.54 3gbpA1 LYS 137 HG3 0.02 0.13 -0.08 -0.04 1.46 1.49 3gbpA1 LYS 137 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 3gbpA1 LYS 137 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 3gbpA1 LYS 137 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 3gbpA1 LYS 137 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 3gbpA1 ASP 138 H 0.10 0.12 -0.43 -0.55 8.40 7.64 3gbpA1 ASP 138 HA 0.06 0.25 0.99 -0.75 4.63 5.17 3gbpA1 ASP 138 HB2 0.05 -0.03 0.13 -0.04 2.71 2.82 3gbpA1 ASP 138 HB3 0.05 0.13 -0.02 -0.04 2.70 2.83 3gbpA1 GLY 139 H 0.13 0.14 -0.30 -0.55 8.43 7.86 3gbpA1 GLY 139 HA2 0.22 0.03 0.29 -0.51 4.01 4.03 3gbpA1 GLY 139 HA3 0.13 0.10 0.41 -0.51 4.01 4.14 3gbpA1 LYS 140 H 0.15 0.08 -0.71 -0.55 8.42 7.39 3gbpA1 LYS 140 HA 0.04 0.30 0.91 -0.75 4.32 4.82 3gbpA1 LYS 140 HB2 0.06 -0.07 -0.19 -0.04 1.87 1.63 3gbpA1 LYS 140 HB3 0.00 -0.02 -0.32 -0.04 1.79 1.41 3gbpA1 LYS 140 HG2 0.02 -0.05 -0.21 -0.04 1.46 1.19 3gbpA1 LYS 140 HG3 0.06 0.11 -0.27 -0.04 1.46 1.31 3gbpA1 LYS 140 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 3gbpA1 LYS 140 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 3gbpA1 LYS 140 HE2 -0.00 -0.02 -0.31 -0.04 2.99 2.61 3gbpA1 LYS 140 HE3 -0.01 -0.02 -0.26 -0.04 2.99 2.66 3gbpA1 ILE 141 H -0.20 0.74 0.31 -0.55 8.25 8.55 3gbpA1 ILE 141 HA -0.39 0.17 0.69 -0.75 4.18 3.90 3gbpA1 ILE 141 HB -0.38 -0.05 0.05 -0.04 1.89 1.48 3gbpA1 ILE 141 HG12 -2.94 0.07 -0.16 -0.04 1.49 -1.58 3gbpA1 ILE 141 HG13 -1.15 0.09 -0.12 -0.04 1.21 -0.00 3gbpA1 ILE 141 HG23 -0.25 -0.02 -0.27 -0.04 0.93 0.35 3gbpA1 ILE 141 HD13 -0.91 -0.01 -0.14 -0.04 0.88 -0.22 3gbpA1 GLN 142 H 0.02 0.29 0.23 -0.55 8.47 8.45 3gbpA1 GLN 142 HE21 0.03 -0.02 -0.19 -0.04 6.97 6.74 3gbpA1 GLN 142 HE22 -0.01 -0.02 -0.11 -0.04 7.69 7.51 3gbpA1 GLN 142 HA -0.07 0.23 0.90 -0.75 4.36 4.67 3gbpA1 GLN 142 HB2 0.03 0.05 0.28 -0.04 2.15 2.47 3gbpA1 GLN 142 HB3 -0.06 0.01 0.05 -0.04 2.02 1.98 3gbpA1 GLN 142 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 3gbpA1 GLN 142 HG3 -0.06 -0.04 -0.02 -0.04 2.39 2.24 3gbpA1 TYR 143 H -0.36 0.56 0.43 -0.55 8.29 8.36 3gbpA1 TYR 143 HA -0.11 0.19 1.28 -0.75 4.56 5.18 3gbpA1 TYR 143 HB2 -0.11 0.08 0.08 -0.04 3.06 3.06 3gbpA1 TYR 143 HB3 -0.15 -0.01 -0.24 -0.04 2.98 2.53 3gbpA1 TYR 143 HD2 -0.14 0.09 -0.34 -0.04 7.15 6.72 3gbpA1 TYR 143 HE2 -0.12 -0.04 -0.22 -0.04 6.85 6.43 3gbpA1 VAL 144 H 0.04 0.56 0.48 -0.55 8.24 8.77 3gbpA1 VAL 144 HA -0.46 0.24 1.06 -0.75 4.13 4.21 3gbpA1 VAL 144 HB -0.89 -0.03 0.01 -0.04 2.12 1.17 3gbpA1 VAL 144 HG13 -0.59 -0.00 -0.10 -0.04 0.97 0.23 3gbpA1 VAL 144 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 3gbpA1 LEU 145 H -0.16 0.58 0.44 -0.55 8.37 8.68 3gbpA1 LEU 145 HA 0.12 0.43 1.08 -0.75 4.35 5.22 3gbpA1 LEU 145 HB2 0.28 0.05 -0.15 -0.04 1.64 1.78 3gbpA1 LEU 145 HB3 0.09 -0.04 0.16 -0.04 1.64 1.81 3gbpA1 LEU 145 HG 0.08 0.03 -0.07 -0.04 1.64 1.64 3gbpA1 LEU 145 HD13 0.03 -0.04 -0.33 -0.04 0.93 0.55 3gbpA1 LEU 145 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.72 3gbpA1 LEU 146 H 0.13 0.65 0.33 -0.55 8.37 8.93 3gbpA1 LEU 146 HA 0.15 0.31 0.90 -0.75 4.35 4.95 3gbpA1 LEU 146 HB2 0.10 -0.01 0.20 -0.04 1.64 1.90 3gbpA1 LEU 146 HB3 0.05 -0.14 0.05 -0.04 1.64 1.56 3gbpA1 LEU 146 HG 0.39 0.07 -0.24 -0.04 1.64 1.82 3gbpA1 LEU 146 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 3gbpA1 LEU 146 HD23 -0.09 0.03 -0.04 -0.04 0.89 0.75 3gbpA1 LYS 147 H 0.01 0.63 0.25 -0.55 8.42 8.76 3gbpA1 LYS 147 HA -0.12 0.05 0.68 -0.75 4.32 4.18 3gbpA1 LYS 147 HB2 -0.03 0.09 -0.09 -0.04 1.87 1.80 3gbpA1 LYS 147 HB3 -0.07 0.02 -0.10 -0.04 1.79 1.60 3gbpA1 LYS 147 HG2 -0.20 0.05 -0.25 -0.04 1.46 1.02 3gbpA1 LYS 147 HG3 -0.11 0.00 -0.08 -0.04 1.46 1.24 3gbpA1 LYS 147 HD2 -0.04 0.07 -0.12 -0.04 1.69 1.56 3gbpA1 LYS 147 HD3 -0.06 -0.00 -0.14 -0.04 1.68 1.44 3gbpA1 LYS 147 HE2 -0.04 0.07 -0.07 -0.04 2.99 2.91 3gbpA1 LYS 147 HE3 -0.09 -0.06 -0.17 -0.04 2.99 2.63 3gbpA1 GLY 148 H -0.48 0.16 0.10 -0.55 8.43 7.66 3gbpA1 GLY 148 HA2 -1.07 -0.12 0.58 -0.51 4.01 2.89 3gbpA1 GLY 148 HA3 -2.46 0.02 0.37 -0.51 4.01 1.43 3gbpA1 GLU 149 H -1.55 0.08 0.10 -0.55 8.60 6.69 3gbpA1 GLU 149 HA -0.24 0.18 0.57 -0.75 4.29 4.04 3gbpA1 GLU 149 HB2 0.16 -0.13 0.16 -0.04 2.09 2.23 3gbpA1 GLU 149 HB3 0.05 0.21 0.01 -0.04 1.99 2.21 3gbpA1 GLU 149 HG2 0.05 0.12 0.05 -0.04 2.34 2.52 3gbpA1 GLU 149 HG3 -0.16 -0.16 -0.01 -0.04 2.34 1.98 3gbpA1 PRO 150 HA -0.05 -0.05 0.52 -0.51 4.44 4.35 3gbpA1 PRO 150 HB2 -0.03 0.10 0.09 -0.04 2.28 2.40 3gbpA1 PRO 150 HB3 -0.05 0.05 0.11 -0.04 2.02 2.09 3gbpA1 PRO 150 HG2 -0.03 0.05 0.16 -0.04 2.03 2.17 3gbpA1 PRO 150 HG3 -0.05 0.09 0.12 -0.04 2.03 2.15 3gbpA1 PRO 150 HD2 -0.09 0.05 0.31 -0.04 3.68 3.90 3gbpA1 PRO 150 HD3 -0.13 0.26 0.24 -0.04 3.65 3.97 3gbpA1 GLY 151 H 0.01 0.15 0.15 -0.55 8.43 8.19 3gbpA1 GLY 151 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 3gbpA1 GLY 151 HA3 0.02 0.17 0.42 -0.51 4.01 4.11 3gbpA1 HIS 152 H 0.13 0.41 -0.53 -0.55 8.41 7.88 3gbpA1 HIS 152 HA 0.06 0.16 0.46 -0.75 4.63 4.55 3gbpA1 HIS 152 HB2 0.18 0.08 0.13 -0.04 3.26 3.62 3gbpA1 HIS 152 HB3 0.19 -0.05 0.21 -0.04 3.20 3.51 3gbpA1 HIS 152 HD2 0.20 0.11 0.08 -0.04 6.97 7.31 3gbpA1 HIS 152 HE1 0.01 0.09 0.10 -0.04 7.75 7.90 3gbpA1 PRO 153 HA 0.05 0.12 0.33 -0.51 4.44 4.43 3gbpA1 PRO 153 HB2 -0.02 -0.02 0.18 -0.04 2.28 2.37 3gbpA1 PRO 153 HB3 -0.02 0.08 0.16 -0.04 2.02 2.19 3gbpA1 PRO 153 HG2 -0.17 0.05 0.21 -0.04 2.03 2.08 3gbpA1 PRO 153 HG3 -0.09 0.16 0.17 -0.04 2.03 2.23 3gbpA1 PRO 153 HD2 -0.53 0.01 0.31 -0.04 3.68 3.44 3gbpA1 PRO 153 HD3 -0.19 0.23 0.35 -0.04 3.65 4.00 3gbpA1 ASP 154 H 0.52 0.16 -0.14 -0.55 8.40 8.40 3gbpA1 ASP 154 HA 0.21 0.06 0.48 -0.75 4.63 4.64 3gbpA1 ASP 154 HB2 0.56 -0.02 0.15 -0.04 2.71 3.35 3gbpA1 ASP 154 HB3 0.31 0.04 0.06 -0.04 2.70 3.07 3gbpA1 ALA 155 H 0.45 0.27 -0.21 -0.55 8.40 8.37 3gbpA1 ALA 155 HA 0.05 0.01 0.24 -0.75 4.34 3.90 3gbpA1 ALA 155 HB3 -0.25 0.00 0.02 -0.04 1.41 1.15 3gbpA1 GLU 156 H 0.12 0.48 -0.18 -0.55 8.60 8.48 3gbpA1 GLU 156 HA 0.02 0.06 0.25 -0.75 4.29 3.87 3gbpA1 GLU 156 HB2 0.07 0.07 0.04 -0.04 2.09 2.22 3gbpA1 GLU 156 HB3 0.04 0.05 0.00 -0.04 1.99 2.05 3gbpA1 GLU 156 HG2 0.05 0.02 -0.09 -0.04 2.34 2.28 3gbpA1 GLU 156 HG3 0.03 0.10 -0.11 -0.04 2.34 2.32 3gbpA1 ALA 157 H 0.12 0.51 -0.14 -0.55 8.40 8.34 3gbpA1 ALA 157 HA 0.28 0.10 0.44 -0.75 4.34 4.41 3gbpA1 ALA 157 HB3 0.08 0.00 -0.01 -0.04 1.41 1.44 3gbpA1 ARG 158 H 0.10 0.57 -0.14 -0.55 8.46 8.45 3gbpA1 ARG 158 HA 0.05 -0.05 0.42 -0.75 4.34 4.00 3gbpA1 ARG 158 HB2 0.07 0.03 0.13 -0.04 1.90 2.09 3gbpA1 ARG 158 HB3 0.03 0.01 0.00 -0.04 1.80 1.80 3gbpA1 ARG 158 HG2 -0.04 -0.09 -0.03 -0.04 1.67 1.46 3gbpA1 ARG 158 HG3 0.06 0.08 0.13 -0.04 1.67 1.90 3gbpA1 ARG 158 HD2 0.22 -0.10 -0.05 -0.04 3.22 3.24 3gbpA1 ARG 158 HD3 0.07 0.12 0.06 -0.04 3.22 3.43 3gbpA1 THR 159 H 0.03 0.50 -0.24 -0.55 8.28 8.02 3gbpA1 THR 159 HA -0.02 0.04 0.31 -0.75 4.39 3.97 3gbpA1 THR 159 HB -0.01 0.07 0.16 -0.04 4.32 4.50 3gbpA1 THR 159 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.06 3gbpA1 THR 160 H -0.01 0.50 -0.06 -0.55 8.28 8.16 3gbpA1 THR 160 HA -0.15 0.07 0.41 -0.75 4.39 3.97 3gbpA1 THR 160 HB -0.15 0.02 0.18 -0.04 4.32 4.32 3gbpA1 THR 160 HG23 -0.48 -0.01 -0.06 -0.04 1.22 0.64 3gbpA1 TYR 161 H 0.05 0.59 -0.13 -0.55 8.29 8.25 3gbpA1 TYR 161 HA -0.04 0.05 0.12 -0.75 4.56 3.94 3gbpA1 TYR 161 HB2 -0.04 0.10 0.12 -0.04 3.06 3.19 3gbpA1 TYR 161 HB3 -0.04 -0.04 -0.05 -0.04 2.98 2.81 3gbpA1 TYR 161 HD2 -0.02 0.13 0.09 -0.04 7.15 7.31 3gbpA1 TYR 161 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.80 3gbpA1 VAL 162 H -0.03 0.39 -0.20 -0.55 8.24 7.85 3gbpA1 VAL 162 HA -0.07 0.19 0.46 -0.75 4.13 3.96 3gbpA1 VAL 162 HB -0.22 0.02 -0.19 -0.04 2.12 1.69 3gbpA1 VAL 162 HG13 -0.11 -0.03 -0.02 -0.04 0.97 0.77 3gbpA1 VAL 162 HG23 -0.12 0.14 0.04 -0.04 0.95 0.97 3gbpA1 VAL 163 H -0.15 0.30 -0.21 -0.55 8.24 7.63 3gbpA1 VAL 163 HA -0.21 0.08 0.41 -0.75 4.13 3.65 3gbpA1 VAL 163 HB -0.12 0.10 0.13 -0.04 2.12 2.18 3gbpA1 VAL 163 HG13 -0.06 0.00 -0.08 -0.04 0.97 0.79 3gbpA1 VAL 163 HG23 -0.21 -0.00 -0.03 -0.04 0.95 0.67 3gbpA1 LYS 164 H -0.16 0.44 -0.03 -0.55 8.42 8.12 3gbpA1 LYS 164 HA -0.09 0.04 0.37 -0.75 4.32 3.88 3gbpA1 LYS 164 HB2 -0.26 0.08 0.09 -0.04 1.87 1.73 3gbpA1 LYS 164 HB3 -0.08 0.01 -0.06 -0.04 1.79 1.62 3gbpA1 LYS 164 HG2 -0.12 0.01 0.03 -0.04 1.46 1.34 3gbpA1 LYS 164 HG3 -0.28 -0.02 -0.02 -0.04 1.46 1.11 3gbpA1 LYS 164 HD2 -0.09 -0.03 -0.03 -0.04 1.69 1.50 3gbpA1 LYS 164 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.53 3gbpA1 LYS 164 HE2 -0.04 0.00 0.00 -0.04 2.99 2.92 3gbpA1 LYS 164 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.91 3gbpA1 GLU 165 H -0.05 0.50 -0.33 -0.55 8.60 8.17 3gbpA1 GLU 165 HA -0.01 0.02 0.32 -0.75 4.29 3.87 3gbpA1 GLU 165 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 3gbpA1 GLU 165 HB3 -0.05 0.05 0.15 -0.04 1.99 2.10 3gbpA1 GLU 165 HG2 -0.02 0.14 0.05 -0.04 2.34 2.47 3gbpA1 GLU 165 HG3 -0.03 0.03 -0.31 -0.04 2.34 1.99 3gbpA1 LEU 166 H -0.11 0.43 -0.11 -0.55 8.37 8.04 3gbpA1 LEU 166 HA -0.09 0.02 0.39 -0.75 4.35 3.92 3gbpA1 LEU 166 HB2 -0.17 0.04 0.17 -0.04 1.64 1.64 3gbpA1 LEU 166 HB3 -0.18 0.09 0.01 -0.04 1.64 1.52 3gbpA1 LEU 166 HG -0.18 0.01 0.14 -0.04 1.64 1.57 3gbpA1 LEU 166 HD13 -0.33 -0.03 -0.09 -0.04 0.93 0.44 3gbpA1 LEU 166 HD23 -0.18 -0.02 -0.01 -0.04 0.89 0.63 3gbpA1 ASN 167 H -0.09 0.55 -0.23 -0.55 8.53 8.22 3gbpA1 ASN 167 HD21 -0.07 -0.16 0.04 -0.04 7.03 6.80 3gbpA1 ASN 167 HD22 -0.09 0.38 -0.01 -0.04 7.74 7.99 3gbpA1 ASN 167 HA -0.05 0.15 0.04 -0.75 4.76 4.14 3gbpA1 ASN 167 HB2 -0.06 0.06 0.16 -0.04 2.88 2.99 3gbpA1 ASN 167 HB3 -0.04 -0.06 -0.00 -0.04 2.79 2.65 3gbpA1 ASP 168 H -0.04 0.56 -0.14 -0.55 8.40 8.24 3gbpA1 ASP 168 HA -0.01 -0.01 0.34 -0.75 4.63 4.19 3gbpA1 ASP 168 HB2 -0.01 0.11 0.17 -0.04 2.71 2.93 3gbpA1 ASP 168 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.60 3gbpA1 LYS 169 H -0.03 0.52 -0.33 -0.55 8.42 8.03 3gbpA1 LYS 169 HA -0.00 0.06 0.72 -0.75 4.32 4.35 3gbpA1 LYS 169 HB2 -0.02 0.08 0.17 -0.04 1.87 2.06 3gbpA1 LYS 169 HB3 0.00 -0.07 0.20 -0.04 1.79 1.88 3gbpA1 LYS 169 HG2 -0.01 0.00 -0.05 -0.04 1.46 1.37 3gbpA1 LYS 169 HG3 -0.02 -0.09 -0.09 -0.04 1.46 1.23 3gbpA1 LYS 169 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.56 3gbpA1 LYS 169 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 3gbpA1 LYS 169 HE2 0.00 0.07 0.01 -0.04 2.99 3.03 3gbpA1 LYS 169 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 3gbpA1 GLY 170 H -0.01 0.43 -0.61 -0.55 8.43 7.69 3gbpA1 GLY 170 HA2 0.00 -0.02 0.28 -0.51 4.01 3.76 3gbpA1 GLY 170 HA3 0.01 0.06 0.53 -0.51 4.01 4.10 3gbpA1 ILE 171 H -0.03 0.55 -0.23 -0.55 8.25 7.99 3gbpA1 ILE 171 HA -0.00 0.14 0.63 -0.75 4.18 4.19 3gbpA1 ILE 171 HB -0.14 -0.13 -0.00 -0.04 1.89 1.57 3gbpA1 ILE 171 HG12 0.05 0.05 -0.21 -0.04 1.49 1.34 3gbpA1 ILE 171 HG13 -0.01 0.09 -0.17 -0.04 1.21 1.08 3gbpA1 ILE 171 HG23 -0.30 0.03 -0.12 -0.04 0.93 0.50 3gbpA1 ILE 171 HD13 0.08 -0.03 -0.01 -0.04 0.88 0.88 3gbpA1 GLN 172 H -0.02 0.26 0.23 -0.55 8.47 8.40 3gbpA1 GLN 172 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3gbpA1 GLN 172 HE22 0.02 0.07 0.02 -0.04 7.69 7.76 3gbpA1 GLN 172 HA -0.05 0.06 0.56 -0.75 4.36 4.18 3gbpA1 GLN 172 HB2 -0.00 0.04 0.04 -0.04 2.15 2.18 3gbpA1 GLN 172 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.97 3gbpA1 GLN 172 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.29 3gbpA1 GLN 172 HG3 -0.00 0.12 0.04 -0.04 2.39 2.51 3gbpA1 THR 173 H -0.03 0.23 0.23 -0.55 8.28 8.15 3gbpA1 THR 173 HA -0.05 0.25 0.82 -0.75 4.39 4.67 3gbpA1 THR 173 HB 0.18 -0.04 -0.07 -0.04 4.32 4.35 3gbpA1 THR 173 HG23 -0.21 0.05 -0.24 -0.04 1.22 0.78 3gbpA1 GLU 174 H 0.04 0.77 0.32 -0.55 8.60 9.19 3gbpA1 GLU 174 HA -0.07 0.07 0.71 -0.75 4.29 4.24 3gbpA1 GLU 174 HB2 -0.04 0.04 -0.15 -0.04 2.09 1.90 3gbpA1 GLU 174 HB3 -0.07 -0.02 0.06 -0.04 1.99 1.92 3gbpA1 GLU 174 HG2 -0.14 0.03 -0.33 -0.04 2.34 1.86 3gbpA1 GLU 174 HG3 -0.08 -0.01 0.03 -0.04 2.34 2.23 3gbpA1 GLN 175 H -0.20 0.21 0.09 -0.55 8.47 8.02 3gbpA1 GLN 175 HE21 -0.07 -0.02 -0.07 -0.04 6.97 6.76 3gbpA1 GLN 175 HE22 -0.14 0.06 -0.16 -0.04 7.69 7.41 3gbpA1 GLN 175 HA -1.35 0.08 0.58 -0.75 4.36 2.91 3gbpA1 GLN 175 HB2 -0.26 -0.01 0.01 -0.04 2.15 1.84 3gbpA1 GLN 175 HB3 -0.23 0.03 0.11 -0.04 2.02 1.88 3gbpA1 GLN 175 HG2 -0.38 -0.01 -0.41 -0.04 2.40 1.56 3gbpA1 GLN 175 HG3 -0.50 -0.00 -0.12 -0.04 2.39 1.73 3gbpA1 LEU 176 H -0.62 0.69 0.46 -0.55 8.37 8.35 3gbpA1 LEU 176 HA -0.26 0.12 0.64 -0.75 4.35 4.10 3gbpA1 LEU 176 HB2 -0.39 0.09 0.10 -0.04 1.64 1.40 3gbpA1 LEU 176 HB3 -0.30 -0.03 0.01 -0.04 1.64 1.28 3gbpA1 LEU 176 HG -0.23 -0.03 -0.04 -0.04 1.64 1.29 3gbpA1 LEU 176 HD13 -0.13 0.02 -0.24 -0.04 0.93 0.54 3gbpA1 LEU 176 HD23 -0.15 0.00 -0.10 -0.04 0.89 0.60 3gbpA1 ALA 177 H -0.54 0.28 0.27 -0.55 8.40 7.87 3gbpA1 ALA 177 HA -0.29 0.13 0.61 -0.75 4.34 4.03 3gbpA1 ALA 177 HB3 -0.90 0.03 -0.11 -0.04 1.41 0.39 3gbpA1 LEU 178 H -0.09 0.38 0.21 -0.55 8.37 8.33 3gbpA1 LEU 178 HA 0.03 0.32 0.89 -0.75 4.35 4.83 3gbpA1 LEU 178 HB2 -0.06 0.01 -0.13 -0.04 1.64 1.42 3gbpA1 LEU 178 HB3 -0.02 0.01 0.05 -0.04 1.64 1.65 3gbpA1 LEU 178 HG 0.04 -0.02 0.01 -0.04 1.64 1.63 3gbpA1 LEU 178 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 3gbpA1 LEU 178 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 3gbpA1 ASP 179 H 0.27 0.59 0.39 -0.55 8.40 9.10 3gbpA1 ASP 179 HA 0.08 0.08 0.44 -0.75 4.63 4.47 3gbpA1 ASP 179 HB2 0.30 0.14 -0.09 -0.04 2.71 3.02 3gbpA1 ASP 179 HB3 0.14 -0.01 -0.04 -0.04 2.70 2.75 3gbpA1 THR 180 H -0.01 0.20 0.20 -0.55 8.28 8.12 3gbpA1 THR 180 HA -0.08 0.07 0.84 -0.75 4.39 4.46 3gbpA1 THR 180 HB -0.14 -0.02 0.11 -0.04 4.32 4.23 3gbpA1 THR 180 HG23 -0.08 -0.02 0.03 -0.04 1.22 1.11 3gbpA1 ALA 181 H -0.11 0.50 0.28 -0.55 8.40 8.52 3gbpA1 ALA 181 HA -0.08 0.32 0.71 -0.75 4.34 4.54 3gbpA1 ALA 181 HB3 -0.07 -0.01 -0.09 -0.04 1.41 1.20 3gbpA1 MET 182 H -0.18 0.27 0.10 -0.55 8.47 8.11 3gbpA1 MET 182 HA -0.35 -0.04 0.10 -0.75 4.52 3.48 3gbpA1 MET 182 HB2 -0.01 0.09 -0.38 -0.04 2.15 1.81 3gbpA1 MET 182 HB3 0.01 0.02 0.07 -0.04 2.03 2.10 3gbpA1 MET 182 HG2 -0.14 0.05 -0.05 -0.04 2.63 2.44 3gbpA1 MET 182 HG3 -0.08 0.01 -0.21 -0.04 2.56 2.23 3gbpA1 MET 182 HE3 -0.02 0.02 -0.04 -0.04 2.10 2.02 3gbpA1 TRP 183 H -0.17 0.13 -0.10 -0.55 7.97 7.27 3gbpA1 TRP 183 HE1 -0.30 0.12 0.07 -0.04 10.20 10.04 3gbpA1 TRP 183 HA 0.00 -0.07 0.20 -0.75 4.62 4.00 3gbpA1 TRP 183 HB2 0.06 0.31 0.26 -0.04 3.23 3.82 3gbpA1 TRP 183 HB3 0.05 -0.11 0.25 -0.04 3.23 3.38 3gbpA1 TRP 183 HD1 0.06 0.18 -0.06 -0.04 7.22 7.36 3gbpA1 TRP 183 HE3 -0.04 -0.05 -0.05 -0.04 7.59 7.42 3gbpA1 TRP 183 HZ2 -1.37 0.01 0.08 -0.04 7.44 6.12 3gbpA1 TRP 183 HZ3 -0.08 0.22 -0.16 -0.04 7.13 7.07 3gbpA1 TRP 183 HH2 -0.15 -0.01 -0.11 -0.04 7.19 6.88 3gbpA1 ASP 184 H 0.09 0.53 -0.31 -0.55 8.40 8.16 3gbpA1 ASP 184 HA 0.11 0.06 0.70 -0.75 4.63 4.74 3gbpA1 ASP 184 HB2 0.09 0.13 -0.08 -0.04 2.71 2.81 3gbpA1 ASP 184 HB3 0.04 0.19 0.07 -0.04 2.70 2.96 3gbpA1 THR 185 H 0.06 0.19 0.12 -0.55 8.28 8.10 3gbpA1 THR 185 HA 0.03 0.14 0.31 -0.75 4.39 4.11 3gbpA1 THR 185 HB 0.03 -0.03 0.16 -0.04 4.32 4.44 3gbpA1 THR 185 HG23 0.02 0.04 -0.15 -0.04 1.22 1.09 3gbpA1 ALA 186 H 0.01 0.11 -0.04 -0.55 8.40 7.95 3gbpA1 ALA 186 HA -0.01 0.15 0.38 -0.75 4.34 4.11 3gbpA1 ALA 186 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 3gbpA1 GLN 187 H -0.01 0.05 -0.36 -0.55 8.47 7.61 3gbpA1 GLN 187 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.83 3gbpA1 GLN 187 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.61 3gbpA1 GLN 187 HA -0.05 0.14 0.37 -0.75 4.36 4.06 3gbpA1 GLN 187 HB2 -0.03 0.11 0.11 -0.04 2.15 2.31 3gbpA1 GLN 187 HB3 -0.06 0.03 0.04 -0.04 2.02 2.00 3gbpA1 GLN 187 HG2 -0.02 0.06 -0.01 -0.04 2.40 2.38 3gbpA1 GLN 187 HG3 -0.00 -0.09 -0.01 -0.04 2.39 2.25 3gbpA1 ALA 188 H -0.03 0.39 -0.13 -0.55 8.40 8.08 3gbpA1 ALA 188 HA -0.13 0.06 0.55 -0.75 4.34 4.06 3gbpA1 ALA 188 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 3gbpA1 LYS 189 H -0.04 0.57 -0.07 -0.55 8.42 8.34 3gbpA1 LYS 189 HA -0.04 0.13 0.24 -0.75 4.32 3.90 3gbpA1 LYS 189 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.95 3gbpA1 LYS 189 HB3 -0.03 0.09 0.16 -0.04 1.79 1.97 3gbpA1 LYS 189 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 3gbpA1 LYS 189 HG3 -0.00 0.04 0.03 -0.04 1.46 1.49 3gbpA1 LYS 189 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.57 3gbpA1 LYS 189 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 3gbpA1 LYS 189 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 3gbpA1 LYS 189 HE3 0.01 0.05 -0.16 -0.04 2.99 2.85 3gbpA1 ASP 190 H -0.08 0.43 -0.21 -0.55 8.40 8.00 3gbpA1 ASP 190 HA -0.08 0.07 0.29 -0.75 4.63 4.16 3gbpA1 ASP 190 HB2 -0.10 0.06 0.12 -0.04 2.71 2.74 3gbpA1 ASP 190 HB3 -0.11 0.00 -0.13 -0.04 2.70 2.43 3gbpA1 LYS 191 H -0.23 0.36 -0.27 -0.55 8.42 7.72 3gbpA1 LYS 191 HA -0.54 0.06 0.48 -0.75 4.32 3.57 3gbpA1 LYS 191 HB2 -0.32 0.20 0.18 -0.04 1.87 1.88 3gbpA1 LYS 191 HB3 -0.52 -0.01 0.13 -0.04 1.79 1.35 3gbpA1 LYS 191 HG2 -0.47 -0.06 -0.12 -0.04 1.46 0.76 3gbpA1 LYS 191 HG3 -1.51 -0.00 -0.09 -0.04 1.46 -0.18 3gbpA1 LYS 191 HD2 -0.22 -0.04 -0.03 -0.04 1.69 1.36 3gbpA1 LYS 191 HD3 -0.42 0.02 0.02 -0.04 1.68 1.26 3gbpA1 LYS 191 HE2 -0.14 -0.02 0.01 -0.04 2.99 2.80 3gbpA1 LYS 191 HE3 -0.21 0.01 0.00 -0.04 2.99 2.75 3gbpA1 MET 192 H -0.30 0.65 -0.12 -0.55 8.47 8.15 3gbpA1 MET 192 HA -0.09 0.01 0.37 -0.75 4.52 4.05 3gbpA1 MET 192 HB2 -0.06 -0.04 0.05 -0.04 2.15 2.06 3gbpA1 MET 192 HB3 -0.06 0.08 0.09 -0.04 2.03 2.10 3gbpA1 MET 192 HG2 0.02 0.04 0.04 -0.04 2.63 2.69 3gbpA1 MET 192 HG3 0.01 0.05 -0.15 -0.04 2.56 2.42 3gbpA1 MET 192 HE3 0.14 0.02 -0.07 -0.04 2.10 2.15 3gbpA1 ASP 193 H -0.11 0.62 -0.07 -0.55 8.40 8.29 3gbpA1 ASP 193 HA -0.05 0.06 0.41 -0.75 4.63 4.30 3gbpA1 ASP 193 HB2 0.03 0.01 0.11 -0.04 2.71 2.81 3gbpA1 ASP 193 HB3 -0.04 0.07 0.14 -0.04 2.70 2.83 3gbpA1 ALA 194 H -0.16 0.50 -0.28 -0.55 8.40 7.91 3gbpA1 ALA 194 HA -0.01 0.04 0.38 -0.75 4.34 3.99 3gbpA1 ALA 194 HB3 -0.18 0.02 0.10 -0.04 1.41 1.31 3gbpA1 TRP 195 H -0.15 0.46 -0.17 -0.55 7.97 7.57 3gbpA1 TRP 195 HE1 -0.04 -0.03 -0.09 -0.04 10.20 10.00 3gbpA1 TRP 195 HA -0.04 -0.01 0.41 -0.75 4.62 4.22 3gbpA1 TRP 195 HB2 -0.07 0.08 0.15 -0.04 3.23 3.36 3gbpA1 TRP 195 HB3 -0.06 -0.03 -0.03 -0.04 3.23 3.08 3gbpA1 TRP 195 HD1 -0.04 0.02 -0.13 -0.04 7.22 7.03 3gbpA1 TRP 195 HE3 -0.04 0.04 -0.12 -0.04 7.59 7.43 3gbpA1 TRP 195 HZ2 -0.04 -0.03 -0.29 -0.04 7.44 7.04 3gbpA1 TRP 195 HZ3 -0.02 -0.07 -0.27 -0.04 7.13 6.72 3gbpA1 TRP 195 HH2 -0.03 0.06 -0.13 -0.04 7.19 7.05 3gbpA1 LEU 196 H 0.03 0.64 -0.13 -0.55 8.37 8.36 3gbpA1 LEU 196 HA -0.03 0.01 0.47 -0.75 4.35 4.04 3gbpA1 LEU 196 HB2 -0.67 0.08 0.07 -0.04 1.64 1.08 3gbpA1 LEU 196 HB3 -0.62 -0.01 0.10 -0.04 1.64 1.06 3gbpA1 LEU 196 HG -0.08 0.05 -0.02 -0.04 1.64 1.54 3gbpA1 LEU 196 HD13 -0.33 -0.04 -0.24 -0.04 0.93 0.28 3gbpA1 LEU 196 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 3gbpA1 SER 197 H 0.04 0.29 -0.55 -0.55 8.46 7.70 3gbpA1 SER 197 HA 0.10 0.15 0.91 -0.75 4.49 4.90 3gbpA1 SER 197 HB2 0.06 0.00 0.06 -0.04 3.95 4.03 3gbpA1 SER 197 HB3 0.07 -0.10 0.14 -0.04 3.93 4.00 3gbpA1 GLY 198 H 0.07 0.30 -0.26 -0.55 8.43 8.00 3gbpA1 GLY 198 HA2 0.05 0.18 0.93 -0.51 4.01 4.66 3gbpA1 GLY 198 HA3 0.08 -0.02 0.37 -0.51 4.01 3.93 3gbpA1 PRO 199 HA 0.01 0.11 0.38 -0.51 4.44 4.43 3gbpA1 PRO 199 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 3gbpA1 PRO 199 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 3gbpA1 PRO 199 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 3gbpA1 PRO 199 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 3gbpA1 PRO 199 HD2 0.03 0.10 0.21 -0.04 3.68 3.97 3gbpA1 PRO 199 HD3 0.03 0.18 0.27 -0.04 3.65 4.09 3gbpA1 ASN 200 H -0.01 0.17 -0.26 -0.55 8.53 7.89 3gbpA1 ASN 200 HD21 -0.24 -0.02 -0.13 -0.04 7.03 6.60 3gbpA1 ASN 200 HD22 -0.12 0.01 -0.25 -0.04 7.74 7.34 3gbpA1 ASN 200 HA -0.02 0.27 1.08 -0.75 4.76 5.33 3gbpA1 ASN 200 HB2 -0.07 -0.04 0.15 -0.04 2.88 2.88 3gbpA1 ASN 200 HB3 -0.05 0.04 -0.09 -0.04 2.79 2.65 3gbpA1 ALA 201 H 0.01 0.42 -0.21 -0.55 8.40 8.07 3gbpA1 ALA 201 HA 0.00 0.04 0.34 -0.75 4.34 3.97 3gbpA1 ALA 201 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 3gbpA1 ASN 202 H 0.00 0.11 -0.32 -0.55 8.53 7.77 3gbpA1 ASN 202 HD21 0.00 -0.00 -0.06 -0.04 7.03 6.93 3gbpA1 ASN 202 HD22 0.01 0.00 -0.10 -0.04 7.74 7.62 3gbpA1 ASN 202 HA 0.01 0.18 0.44 -0.75 4.76 4.63 3gbpA1 ASN 202 HB2 0.02 0.02 0.08 -0.04 2.88 2.96 3gbpA1 ASN 202 HB3 0.02 0.01 0.04 -0.04 2.79 2.81 3gbpA1 LYS 203 H -0.02 0.34 -0.57 -0.55 8.42 7.62 3gbpA1 LYS 203 HA 0.01 0.19 0.84 -0.75 4.32 4.61 3gbpA1 LYS 203 HB2 -0.04 0.06 0.03 -0.04 1.87 1.88 3gbpA1 LYS 203 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.73 3gbpA1 LYS 203 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.37 3gbpA1 LYS 203 HG3 -0.00 -0.02 -0.41 -0.04 1.46 0.99 3gbpA1 LYS 203 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 3gbpA1 LYS 203 HD3 -0.03 -0.06 0.06 -0.04 1.68 1.61 3gbpA1 LYS 203 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 3gbpA1 LYS 203 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3gbpA1 ILE 204 H -0.02 0.24 -0.20 -0.55 8.25 7.72 3gbpA1 ILE 204 HA -0.06 -0.06 0.31 -0.75 4.18 3.61 3gbpA1 ILE 204 HB -0.02 0.17 0.10 -0.04 1.89 2.09 3gbpA1 ILE 204 HG12 -0.15 -0.11 -0.10 -0.04 1.49 1.09 3gbpA1 ILE 204 HG13 -0.07 0.28 0.07 -0.04 1.21 1.44 3gbpA1 ILE 204 HG23 -0.03 -0.04 -0.22 -0.04 0.93 0.61 3gbpA1 ILE 204 HD13 -0.05 -0.03 -0.14 -0.04 0.88 0.62 3gbpA1 GLU 205 H 0.01 0.44 0.42 -0.55 8.60 8.93 3gbpA1 GLU 205 HA 0.05 0.30 1.24 -0.75 4.29 5.13 3gbpA1 GLU 205 HB2 0.17 -0.12 0.28 -0.04 2.09 2.38 3gbpA1 GLU 205 HB3 0.33 0.19 0.26 -0.04 1.99 2.74 3gbpA1 GLU 205 HG2 0.14 0.02 0.00 -0.04 2.34 2.46 3gbpA1 GLU 205 HG3 0.09 0.20 0.03 -0.04 2.34 2.62 3gbpA1 VAL 206 H 0.02 0.18 0.36 -0.55 8.24 8.25 3gbpA1 VAL 206 HA -0.06 0.34 0.93 -0.75 4.13 4.58 3gbpA1 VAL 206 HB 0.01 -0.09 -0.01 -0.04 2.12 1.98 3gbpA1 VAL 206 HG13 0.04 -0.03 -0.24 -0.04 0.97 0.70 3gbpA1 VAL 206 HG23 0.08 0.03 -0.20 -0.04 0.95 0.82 3gbpA1 VAL 207 H 0.01 0.78 0.29 -0.55 8.24 8.77 3gbpA1 VAL 207 HA 0.07 0.13 1.02 -0.75 4.13 4.59 3gbpA1 VAL 207 HB 0.03 -0.03 0.16 -0.04 2.12 2.24 3gbpA1 VAL 207 HG13 0.12 -0.04 -0.15 -0.04 0.97 0.85 3gbpA1 VAL 207 HG23 0.03 0.04 -0.15 -0.04 0.95 0.83 3gbpA1 ILE 208 H 0.10 0.69 0.32 -0.55 8.25 8.81 3gbpA1 ILE 208 HA 0.10 0.16 1.01 -0.75 4.18 4.69 3gbpA1 ILE 208 HB -0.03 0.01 0.12 -0.04 1.89 1.95 3gbpA1 ILE 208 HG12 -0.16 0.03 -0.11 -0.04 1.49 1.21 3gbpA1 ILE 208 HG13 -0.05 -0.02 -0.36 -0.04 1.21 0.74 3gbpA1 ILE 208 HG23 -0.07 -0.03 -0.21 -0.04 0.93 0.59 3gbpA1 ILE 208 HD13 -0.50 0.00 -0.15 -0.04 0.88 0.19 3gbpA1 ALA 209 H 0.09 0.68 0.32 -0.55 8.40 8.94 3gbpA1 ALA 209 HA 0.07 0.15 1.11 -0.75 4.34 4.92 3gbpA1 ALA 209 HB3 0.08 -0.02 0.08 -0.04 1.41 1.51 3gbpA1 ASN 210 H 0.05 0.70 0.29 -0.55 8.53 9.03 3gbpA1 ASN 210 HD21 -0.01 0.04 -0.15 -0.04 7.03 6.86 3gbpA1 ASN 210 HD22 0.01 0.07 -0.24 -0.04 7.74 7.55 3gbpA1 ASN 210 HA 0.07 0.16 0.43 -0.75 4.76 4.67 3gbpA1 ASN 210 HB2 -0.01 -0.07 0.10 -0.04 2.88 2.86 3gbpA1 ASN 210 HB3 0.21 -0.07 0.07 -0.04 2.79 2.96 3gbpA1 ASN 211 H 0.15 0.18 -0.09 -0.55 8.53 8.23 3gbpA1 ASN 211 HD21 0.27 0.36 0.13 -0.04 7.03 7.75 3gbpA1 ASN 211 HD22 0.11 0.03 0.13 -0.04 7.74 7.96 3gbpA1 ASN 211 HA 0.10 0.28 0.58 -0.75 4.76 4.96 3gbpA1 ASN 211 HB2 0.07 0.02 0.27 -0.04 2.88 3.20 3gbpA1 ASN 211 HB3 0.42 0.09 -0.11 -0.04 2.79 3.16 3gbpA1 ASP 212 H 0.07 0.33 0.33 -0.55 8.40 8.58 3gbpA1 ASP 212 HA 0.06 0.18 0.46 -0.75 4.63 4.57 3gbpA1 ASP 212 HB2 0.06 -0.03 0.13 -0.04 2.71 2.84 3gbpA1 ASP 212 HB3 0.04 0.08 -0.04 -0.04 2.70 2.75 3gbpA1 ALA 213 H 0.10 0.06 0.03 -0.55 8.40 8.04 3gbpA1 ALA 213 HA 0.06 0.15 0.46 -0.75 4.34 4.26 3gbpA1 ALA 213 HB3 0.10 0.00 0.17 -0.04 1.41 1.65 3gbpA1 MET 214 H 0.12 0.03 -0.42 -0.55 8.47 7.65 3gbpA1 MET 214 HA 0.05 0.14 0.16 -0.75 4.52 4.12 3gbpA1 MET 214 HB2 0.09 0.00 -0.02 -0.04 2.15 2.18 3gbpA1 MET 214 HB3 0.04 0.10 -0.07 -0.04 2.03 2.06 3gbpA1 MET 214 HG2 0.05 0.19 -0.30 -0.04 2.63 2.53 3gbpA1 MET 214 HG3 0.15 -0.11 -0.32 -0.04 2.56 2.24 3gbpA1 MET 214 HE3 0.00 -0.01 -0.31 -0.04 2.10 1.74 3gbpA1 ALA 215 H 0.07 0.23 -0.21 -0.55 8.40 7.94 3gbpA1 ALA 215 HA 0.04 0.09 0.28 -0.75 4.34 4.00 3gbpA1 ALA 215 HB3 0.04 0.05 0.01 -0.04 1.41 1.46 3gbpA1 MET 216 H 0.04 0.54 -0.22 -0.55 8.47 8.28 3gbpA1 MET 216 HA 0.01 0.10 0.25 -0.75 4.52 4.12 3gbpA1 MET 216 HB2 0.03 0.07 0.13 -0.04 2.15 2.33 3gbpA1 MET 216 HB3 0.02 0.02 0.01 -0.04 2.03 2.04 3gbpA1 MET 216 HG2 0.02 0.05 -0.06 -0.04 2.63 2.60 3gbpA1 MET 216 HG3 0.03 0.12 0.02 -0.04 2.56 2.69 3gbpA1 MET 216 HE3 0.04 -0.03 -0.07 -0.04 2.10 2.00 3gbpA1 GLY 217 H 0.02 0.25 -0.42 -0.55 8.43 7.73 3gbpA1 GLY 217 HA2 0.01 0.04 0.44 -0.51 4.01 3.98 3gbpA1 GLY 217 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 3gbpA1 ALA 218 H 0.02 0.53 -0.08 -0.55 8.40 8.32 3gbpA1 ALA 218 HA 0.00 0.03 0.34 -0.75 4.34 3.96 3gbpA1 ALA 218 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3gbpA1 VAL 219 H 0.01 0.60 -0.15 -0.55 8.24 8.15 3gbpA1 VAL 219 HA -0.00 0.11 0.30 -0.75 4.13 3.78 3gbpA1 VAL 219 HB 0.00 0.04 0.09 -0.04 2.12 2.21 3gbpA1 VAL 219 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.81 3gbpA1 VAL 219 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 3gbpA1 GLU 220 H 0.01 0.31 -0.42 -0.55 8.60 7.96 3gbpA1 GLU 220 HA 0.02 0.12 0.75 -0.75 4.29 4.42 3gbpA1 GLU 220 HB2 0.01 -0.02 0.07 -0.04 2.09 2.12 3gbpA1 GLU 220 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 3gbpA1 GLU 220 HG2 0.01 0.18 0.24 -0.04 2.34 2.72 3gbpA1 GLU 220 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 3gbpA1 ALA 221 H 0.01 0.41 -0.05 -0.55 8.40 8.23 3gbpA1 ALA 221 HA 0.08 0.07 0.63 -0.75 4.34 4.37 3gbpA1 ALA 221 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 3gbpA1 LEU 222 H 0.02 0.63 -0.12 -0.55 8.37 8.35 3gbpA1 LEU 222 HA 0.01 0.06 0.25 -0.75 4.35 3.91 3gbpA1 LEU 222 HB2 0.01 0.06 0.07 -0.04 1.64 1.74 3gbpA1 LEU 222 HB3 0.01 0.07 -0.25 -0.04 1.64 1.43 3gbpA1 LEU 222 HG 0.01 -0.07 -0.06 -0.04 1.64 1.48 3gbpA1 LEU 222 HD13 -0.01 -0.00 -0.18 -0.04 0.93 0.70 3gbpA1 LEU 222 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.84 3gbpA1 LYS 223 H 0.03 0.60 -0.08 -0.55 8.42 8.41 3gbpA1 LYS 223 HA 0.03 -0.04 0.49 -0.75 4.32 4.05 3gbpA1 LYS 223 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 3gbpA1 LYS 223 HB3 0.02 0.06 0.13 -0.04 1.79 1.95 3gbpA1 LYS 223 HG2 0.02 0.02 0.12 -0.04 1.46 1.58 3gbpA1 LYS 223 HG3 0.02 0.01 -0.12 -0.04 1.46 1.32 3gbpA1 LYS 223 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 3gbpA1 LYS 223 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 3gbpA1 LYS 223 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 3gbpA1 LYS 223 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 3gbpA1 ALA 224 H 0.07 0.41 -0.37 -0.55 8.40 7.96 3gbpA1 ALA 224 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 3gbpA1 ALA 224 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 3gbpA1 HIS 225 H 0.22 0.41 -0.42 -0.55 8.41 8.08 3gbpA1 HIS 225 HA 0.01 0.12 0.74 -0.75 4.63 4.74 3gbpA1 HIS 225 HB2 0.02 0.05 0.05 -0.04 3.26 3.34 3gbpA1 HIS 225 HB3 0.02 -0.00 0.13 -0.04 3.20 3.30 3gbpA1 HIS 225 HD2 0.01 0.30 0.01 -0.04 6.97 7.24 3gbpA1 HIS 225 HE1 0.01 0.02 -0.17 -0.04 7.75 7.56 3gbpA1 ASN 226 H 0.06 0.47 -0.57 -0.55 8.53 7.94 3gbpA1 ASN 226 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 3gbpA1 ASN 226 HD22 0.01 -0.05 0.05 -0.04 7.74 7.71 3gbpA1 ASN 226 HA 0.03 -0.00 0.38 -0.75 4.76 4.42 3gbpA1 ASN 226 HB2 0.03 0.15 -0.08 -0.04 2.88 2.94 3gbpA1 ASN 226 HB3 0.02 -0.08 0.19 -0.04 2.79 2.88 3gbpA1 LYS 227 H 0.06 0.58 -0.22 -0.55 8.42 8.29 3gbpA1 LYS 227 HA 0.03 0.15 0.75 -0.75 4.32 4.50 3gbpA1 LYS 227 HB2 0.05 0.07 0.01 -0.04 1.87 1.96 3gbpA1 LYS 227 HB3 0.01 -0.09 0.17 -0.04 1.79 1.85 3gbpA1 LYS 227 HG2 0.05 0.14 -0.11 -0.04 1.46 1.50 3gbpA1 LYS 227 HG3 0.03 -0.01 -0.00 -0.04 1.46 1.43 3gbpA1 LYS 227 HD2 0.01 -0.05 0.05 -0.04 1.69 1.65 3gbpA1 LYS 227 HD3 0.02 -0.01 0.06 -0.04 1.68 1.72 3gbpA1 LYS 227 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3gbpA1 LYS 227 HE3 0.02 0.08 0.01 -0.04 2.99 3.05 3gbpA1 SER 228 H 0.02 0.18 -0.56 -0.55 8.46 7.56 3gbpA1 SER 228 HA 0.00 0.05 0.20 -0.75 4.49 3.98 3gbpA1 SER 228 HB2 0.01 0.05 -0.03 -0.04 3.95 3.95 3gbpA1 SER 228 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 3gbpA1 SER 229 H 0.01 0.03 -0.68 -0.55 8.46 7.28 3gbpA1 SER 229 HA 0.01 0.20 0.85 -0.75 4.49 4.80 3gbpA1 SER 229 HB2 0.02 0.01 -0.03 -0.04 3.95 3.91 3gbpA1 SER 229 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 3gbpA1 ILE 230 H -0.04 0.36 -0.17 -0.55 8.25 7.86 3gbpA1 ILE 230 HA -0.16 0.19 0.50 -0.75 4.18 3.96 3gbpA1 ILE 230 HB -0.05 -0.07 0.05 -0.04 1.89 1.78 3gbpA1 ILE 230 HG12 -0.02 -0.00 0.05 -0.04 1.49 1.48 3gbpA1 ILE 230 HG13 -0.02 -0.07 0.01 -0.04 1.21 1.10 3gbpA1 ILE 230 HG23 -0.06 0.01 -0.25 -0.04 0.93 0.59 3gbpA1 ILE 230 HD13 -0.02 0.04 -0.05 -0.04 0.88 0.81 3gbpA1 PRO 231 HA -0.33 0.10 0.61 -0.51 4.44 4.31 3gbpA1 PRO 231 HB2 -0.72 -0.11 -0.03 -0.04 2.28 1.38 3gbpA1 PRO 231 HB3 -1.09 0.08 0.11 -0.04 2.02 1.08 3gbpA1 PRO 231 HG2 -0.47 -0.17 0.29 -0.04 2.03 1.64 3gbpA1 PRO 231 HG3 -1.85 0.05 0.15 -0.04 2.03 0.34 3gbpA1 PRO 231 HD2 -0.40 0.33 0.42 -0.04 3.68 3.99 3gbpA1 PRO 231 HD3 -0.86 0.24 0.30 -0.04 3.65 3.29 3gbpA1 VAL 232 H -0.31 0.21 0.25 -0.55 8.24 7.84 3gbpA1 VAL 232 HA -0.04 0.27 0.99 -0.75 4.13 4.60 3gbpA1 VAL 232 HB -0.11 0.03 0.20 -0.04 2.12 2.20 3gbpA1 VAL 232 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 3gbpA1 VAL 232 HG23 -0.05 0.07 -0.18 -0.04 0.95 0.74 3gbpA1 PHE 233 H 0.18 0.67 0.40 -0.55 8.34 9.03 3gbpA1 PHE 233 HA -0.02 0.23 1.10 -0.75 4.62 5.17 3gbpA1 PHE 233 HB2 -0.03 -0.05 0.16 -0.04 3.15 3.19 3gbpA1 PHE 233 HB3 -0.01 0.03 0.05 -0.04 3.06 3.09 3gbpA1 PHE 233 HD2 -0.02 0.01 -0.16 -0.04 7.28 7.06 3gbpA1 PHE 233 HE2 0.02 0.08 -0.25 -0.04 7.38 7.19 3gbpA1 PHE 233 HZ 0.40 0.09 -0.12 -0.04 7.32 7.64 3gbpA1 GLY 234 H 0.10 0.54 0.29 -0.55 8.43 8.81 3gbpA1 GLY 234 HA2 0.08 0.33 0.82 -0.51 4.01 4.74 3gbpA1 GLY 234 HA3 0.06 -0.14 0.18 -0.51 4.01 3.60 3gbpA1 VAL 235 H 0.05 0.10 -0.05 -0.55 8.24 7.79 3gbpA1 VAL 235 HA 0.01 0.01 0.83 -0.75 4.13 4.22 3gbpA1 VAL 235 HB 0.03 0.11 0.07 -0.04 2.12 2.29 3gbpA1 VAL 235 HG13 -0.06 -0.00 0.01 -0.04 0.97 0.87 3gbpA1 VAL 235 HG23 -0.02 0.04 -0.19 -0.04 0.95 0.74 3gbpA1 ASP 236 H 0.01 0.75 0.31 -0.55 8.40 8.92 3gbpA1 ASP 236 HA -0.06 0.06 0.44 -0.75 4.63 4.33 3gbpA1 ASP 236 HB2 0.03 -0.09 0.49 -0.04 2.71 3.10 3gbpA1 ASP 236 HB3 0.09 0.05 0.13 -0.04 2.70 2.94 3gbpA1 ALA 237 H 0.01 0.05 -0.09 -0.55 8.40 7.82 3gbpA1 ALA 237 HA -0.02 0.03 0.13 -0.75 4.34 3.73 3gbpA1 ALA 237 HB3 -0.07 0.06 -0.01 -0.04 1.41 1.35 3gbpA1 LEU 238 H 0.05 -0.07 -0.07 -0.55 8.37 7.73 3gbpA1 LEU 238 HA 0.08 0.23 0.31 -0.75 4.35 4.22 3gbpA1 LEU 238 HB2 0.05 -0.13 0.06 -0.04 1.64 1.58 3gbpA1 LEU 238 HB3 0.05 0.05 0.02 -0.04 1.64 1.73 3gbpA1 LEU 238 HG 0.11 -0.09 0.02 -0.04 1.64 1.64 3gbpA1 LEU 238 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 3gbpA1 LEU 238 HD23 0.14 0.04 -0.05 -0.04 0.89 0.98 3gbpA1 PRO 239 HA 0.04 0.16 0.42 -0.51 4.44 4.55 3gbpA1 PRO 239 HB2 0.03 0.09 0.04 -0.04 2.28 2.39 3gbpA1 PRO 239 HB3 0.03 0.15 0.14 -0.04 2.02 2.31 3gbpA1 PRO 239 HG2 0.03 -0.07 0.12 -0.04 2.03 2.07 3gbpA1 PRO 239 HG3 0.02 0.14 0.11 -0.04 2.03 2.27 3gbpA1 PRO 239 HD2 0.05 -0.00 0.29 -0.04 3.68 3.97 3gbpA1 PRO 239 HD3 0.05 0.28 0.23 -0.04 3.65 4.17 3gbpA1 GLU 240 H 0.03 0.08 -0.28 -0.55 8.60 7.89 3gbpA1 GLU 240 HA 0.02 0.19 0.40 -0.75 4.29 4.15 3gbpA1 GLU 240 HB2 0.03 -0.12 -0.02 -0.04 2.09 1.94 3gbpA1 GLU 240 HB3 0.02 0.08 -0.01 -0.04 1.99 2.04 3gbpA1 GLU 240 HG2 0.02 0.04 -0.01 -0.04 2.34 2.35 3gbpA1 GLU 240 HG3 0.02 0.11 -0.02 -0.04 2.34 2.40 3gbpA1 ALA 241 H 0.03 0.22 -0.36 -0.55 8.40 7.75 3gbpA1 ALA 241 HA 0.01 0.15 0.54 -0.75 4.34 4.29 3gbpA1 ALA 241 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 3gbpA1 LEU 242 H 0.02 0.53 -0.21 -0.55 8.37 8.16 3gbpA1 LEU 242 HA 0.01 0.02 0.31 -0.75 4.35 3.93 3gbpA1 LEU 242 HB2 0.04 0.14 0.00 -0.04 1.64 1.78 3gbpA1 LEU 242 HB3 0.06 0.04 -0.08 -0.04 1.64 1.62 3gbpA1 LEU 242 HG 0.02 -0.02 -0.37 -0.04 1.64 1.24 3gbpA1 LEU 242 HD13 0.09 0.01 -0.19 -0.04 0.93 0.81 3gbpA1 LEU 242 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.64 3gbpA1 ALA 243 H 0.02 0.33 -0.38 -0.55 8.40 7.83 3gbpA1 ALA 243 HA 0.02 0.10 0.39 -0.75 4.34 4.11 3gbpA1 ALA 243 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 3gbpA1 LEU 244 H 0.01 0.30 -0.22 -0.55 8.37 7.90 3gbpA1 LEU 244 HA 0.00 0.10 0.50 -0.75 4.35 4.19 3gbpA1 LEU 244 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 3gbpA1 LEU 244 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.47 3gbpA1 LEU 244 HG 0.01 0.14 0.07 -0.04 1.64 1.82 3gbpA1 LEU 244 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 3gbpA1 LEU 244 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 3gbpA1 VAL 245 H -0.00 0.54 -0.24 -0.55 8.24 7.98 3gbpA1 VAL 245 HA -0.04 0.30 0.36 -0.75 4.13 4.00 3gbpA1 VAL 245 HB 0.00 0.05 -0.01 -0.04 2.12 2.13 3gbpA1 VAL 245 HG13 -0.00 0.02 -0.27 -0.04 0.97 0.68 3gbpA1 VAL 245 HG23 -0.03 -0.00 -0.27 -0.04 0.95 0.60 3gbpA1 LYS 246 H 0.02 0.45 -0.30 -0.55 8.42 8.03 3gbpA1 LYS 246 HA 0.03 0.01 0.39 -0.75 4.32 4.00 3gbpA1 LYS 246 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 3gbpA1 LYS 246 HB3 0.02 0.19 0.19 -0.04 1.79 2.15 3gbpA1 LYS 246 HG2 0.02 0.03 -0.15 -0.04 1.46 1.32 3gbpA1 LYS 246 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 3gbpA1 LYS 246 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 3gbpA1 LYS 246 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 3gbpA1 LYS 246 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 3gbpA1 LYS 246 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 3gbpA1 SER 247 H 0.01 0.36 -0.17 -0.55 8.46 8.11 3gbpA1 SER 247 HA 0.01 0.12 0.66 -0.75 4.49 4.53 3gbpA1 SER 247 HB2 0.01 -0.00 0.14 -0.04 3.95 4.05 3gbpA1 SER 247 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 3gbpA1 GLY 248 H 0.00 0.19 -0.70 -0.55 8.43 7.38 3gbpA1 GLY 248 HA2 -0.01 0.09 0.32 -0.51 4.01 3.90 3gbpA1 GLY 248 HA3 0.01 0.09 0.54 -0.51 4.01 4.14 3gbpA1 ALA 249 H -0.01 0.10 -0.27 -0.55 8.40 7.67 3gbpA1 ALA 249 HA -0.02 0.17 0.32 -0.75 4.34 4.06 3gbpA1 ALA 249 HB3 -0.01 -0.05 0.06 -0.04 1.41 1.36 3gbpA1 MET 250 H -0.05 0.35 -0.48 -0.55 8.47 7.74 3gbpA1 MET 250 HA -0.14 0.22 1.02 -0.75 4.52 4.86 3gbpA1 MET 250 HB2 -0.06 -0.10 -0.26 -0.04 2.15 1.69 3gbpA1 MET 250 HB3 -0.12 -0.04 -0.09 -0.04 2.03 1.74 3gbpA1 MET 250 HG2 -0.06 0.06 -0.12 -0.04 2.63 2.47 3gbpA1 MET 250 HG3 -0.04 0.01 -0.32 -0.04 2.56 2.17 3gbpA1 MET 250 HE3 -0.01 -0.01 -0.19 -0.04 2.10 1.84 3gbpA1 ALA 251 H -0.46 0.61 0.32 -0.55 8.40 8.32 3gbpA1 ALA 251 HA -0.25 0.20 0.76 -0.75 4.34 4.29 3gbpA1 ALA 251 HB3 -0.91 0.01 0.04 -0.04 1.41 0.51 3gbpA1 GLY 252 H -0.33 0.28 0.20 -0.55 8.43 8.03 3gbpA1 GLY 252 HA2 -0.01 0.10 0.47 -0.51 4.01 4.07 3gbpA1 GLY 252 HA3 0.14 0.08 0.49 -0.51 4.01 4.21 3gbpA1 THR 253 H 0.03 0.79 0.35 -0.55 8.28 8.91 3gbpA1 THR 253 HA 0.06 0.28 0.60 -0.75 4.39 4.57 3gbpA1 THR 253 HB -0.04 -0.00 -0.24 -0.04 4.32 3.99 3gbpA1 THR 253 HG23 0.02 -0.05 -0.24 -0.04 1.22 0.91 3gbpA1 VAL 254 H 0.01 0.01 0.13 -0.55 8.24 7.84 3gbpA1 VAL 254 HA -0.00 0.32 0.89 -0.75 4.13 4.58 3gbpA1 VAL 254 HB -0.04 -0.20 0.16 -0.04 2.12 2.01 3gbpA1 VAL 254 HG13 0.01 0.02 -0.19 -0.04 0.97 0.78 3gbpA1 VAL 254 HG23 -0.02 0.09 -0.13 -0.04 0.95 0.84 3gbpA1 LEU 255 H -0.07 0.72 0.15 -0.55 8.37 8.63 3gbpA1 LEU 255 HA 0.00 0.04 0.30 -0.75 4.35 3.94 3gbpA1 LEU 255 HB2 -0.18 0.06 0.02 -0.04 1.64 1.50 3gbpA1 LEU 255 HB3 0.04 -0.00 0.14 -0.04 1.64 1.78 3gbpA1 LEU 255 HG 0.09 -0.07 -0.60 -0.04 1.64 1.03 3gbpA1 LEU 255 HD13 0.15 0.02 -0.03 -0.04 0.93 1.03 3gbpA1 LEU 255 HD23 0.18 0.01 -0.11 -0.04 0.89 0.93 3gbpA1 ASN 256 H 0.07 0.58 0.20 -0.55 8.53 8.83 3gbpA1 ASN 256 HD21 -0.36 0.02 -0.03 -0.04 7.03 6.62 3gbpA1 ASN 256 HD22 -0.55 -0.06 0.01 -0.04 7.74 7.10 3gbpA1 ASN 256 HA -0.12 0.14 0.73 -0.75 4.76 4.76 3gbpA1 ASN 256 HB2 -0.10 -0.05 0.12 -0.04 2.88 2.80 3gbpA1 ASN 256 HB3 -0.40 -0.01 0.27 -0.04 2.79 2.61 3gbpA1 ASP 257 H -0.08 0.29 -0.02 -0.55 8.40 8.04 3gbpA1 ASP 257 HA 0.12 0.10 0.28 -0.75 4.63 4.37 3gbpA1 ASP 257 HB2 0.04 0.23 0.05 -0.04 2.71 2.98 3gbpA1 ASP 257 HB3 0.02 -0.01 0.17 -0.04 2.70 2.83 3gbpA1 ALA 258 H 0.24 0.62 0.43 -0.55 8.40 9.14 3gbpA1 ALA 258 HA 0.05 0.01 0.24 -0.75 4.34 3.89 3gbpA1 ALA 258 HB3 -0.13 0.03 0.05 -0.04 1.41 1.31 3gbpA1 ASN 259 H 0.05 0.13 -0.16 -0.55 8.53 8.01 3gbpA1 ASN 259 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 3gbpA1 ASN 259 HD22 0.01 0.05 0.00 -0.04 7.74 7.77 3gbpA1 ASN 259 HA -0.02 0.13 0.31 -0.75 4.76 4.43 3gbpA1 ASN 259 HB2 0.05 -0.02 0.11 -0.04 2.88 2.97 3gbpA1 ASN 259 HB3 0.04 0.09 -0.01 -0.04 2.79 2.87 3gbpA1 ASN 260 H 0.07 0.16 -0.16 -0.55 8.53 8.06 3gbpA1 ASN 260 HD21 0.10 0.07 -0.01 -0.04 7.03 7.14 3gbpA1 ASN 260 HD22 0.12 -0.02 0.01 -0.04 7.74 7.82 3gbpA1 ASN 260 HA 0.19 0.18 0.44 -0.75 4.76 4.81 3gbpA1 ASN 260 HB2 0.14 0.01 0.08 -0.04 2.88 3.07 3gbpA1 ASN 260 HB3 0.38 0.02 0.03 -0.04 2.79 3.18 3gbpA1 GLN 261 H -0.01 0.37 -0.19 -0.55 8.47 8.10 3gbpA1 GLN 261 HE21 0.01 -0.11 -0.22 -0.04 6.97 6.62 3gbpA1 GLN 261 HE22 -0.02 0.03 -0.18 -0.04 7.69 7.48 3gbpA1 GLN 261 HA -0.23 0.10 0.49 -0.75 4.36 3.96 3gbpA1 GLN 261 HB2 0.01 0.06 0.01 -0.04 2.15 2.19 3gbpA1 GLN 261 HB3 -0.04 -0.03 -0.12 -0.04 2.02 1.79 3gbpA1 GLN 261 HG2 -0.09 0.07 -0.04 -0.04 2.40 2.29 3gbpA1 GLN 261 HG3 -0.05 0.01 -0.03 -0.04 2.39 2.28 3gbpA1 ALA 262 H -0.08 0.47 -0.14 -0.55 8.40 8.10 3gbpA1 ALA 262 HA -0.22 0.02 0.48 -0.75 4.34 3.87 3gbpA1 ALA 262 HB3 -0.10 0.02 0.04 -0.04 1.41 1.33 3gbpA1 LYS 263 H -0.04 0.40 -0.19 -0.55 8.42 8.04 3gbpA1 LYS 263 HA 0.07 0.10 0.44 -0.75 4.32 4.17 3gbpA1 LYS 263 HB2 0.12 0.22 0.23 -0.04 1.87 2.40 3gbpA1 LYS 263 HB3 0.40 0.01 0.05 -0.04 1.79 2.21 3gbpA1 LYS 263 HG2 0.08 0.02 0.02 -0.04 1.46 1.54 3gbpA1 LYS 263 HG3 0.18 -0.02 -0.01 -0.04 1.46 1.57 3gbpA1 LYS 263 HD2 0.34 -0.01 -0.07 -0.04 1.69 1.91 3gbpA1 LYS 263 HD3 0.31 -0.05 -0.05 -0.04 1.68 1.84 3gbpA1 LYS 263 HE2 0.08 -0.00 -0.02 -0.04 2.99 3.00 3gbpA1 LYS 263 HE3 0.15 0.04 -0.04 -0.04 2.99 3.10 3gbpA1 ALA 264 H -0.50 0.67 -0.04 -0.55 8.40 7.98 3gbpA1 ALA 264 HA -1.29 0.04 0.38 -0.75 4.34 2.72 3gbpA1 ALA 264 HB3 -1.44 0.00 0.08 -0.04 1.41 0.02 3gbpA1 THR 265 H -0.37 0.49 -0.32 -0.55 8.28 7.53 3gbpA1 THR 265 HA -0.30 -0.01 0.29 -0.75 4.39 3.61 3gbpA1 THR 265 HB -0.42 0.13 0.10 -0.04 4.32 4.08 3gbpA1 THR 265 HG23 -0.76 -0.01 -0.10 -0.04 1.22 0.30 3gbpA1 PHE 266 H -0.06 0.35 -0.41 -0.55 8.34 7.66 3gbpA1 PHE 266 HA -0.14 0.01 0.23 -0.75 4.62 3.96 3gbpA1 PHE 266 HB2 -0.13 0.04 0.11 -0.04 3.15 3.13 3gbpA1 PHE 266 HB3 -0.08 0.08 0.19 -0.04 3.06 3.21 3gbpA1 PHE 266 HD2 -0.05 -0.03 -0.12 -0.04 7.28 7.04 3gbpA1 PHE 266 HE2 -0.03 0.01 -0.13 -0.04 7.38 7.20 3gbpA1 PHE 266 HZ -0.02 0.11 -0.11 -0.04 7.32 7.26 3gbpA1 ASP 267 H 0.02 0.58 -0.07 -0.55 8.40 8.38 3gbpA1 ASP 267 HA -0.09 0.07 0.37 -0.75 4.63 4.22 3gbpA1 ASP 267 HB2 0.08 0.02 0.10 -0.04 2.71 2.87 3gbpA1 ASP 267 HB3 0.20 0.03 -0.07 -0.04 2.70 2.82 3gbpA1 LEU 268 H -0.22 0.55 -0.17 -0.55 8.37 7.98 3gbpA1 LEU 268 HA -0.17 0.35 0.56 -0.75 4.35 4.34 3gbpA1 LEU 268 HB2 -0.23 -0.00 0.05 -0.04 1.64 1.41 3gbpA1 LEU 268 HB3 -0.31 -0.06 -0.02 -0.04 1.64 1.21 3gbpA1 LEU 268 HG -0.31 0.09 -0.09 -0.04 1.64 1.28 3gbpA1 LEU 268 HD13 -0.20 -0.05 -0.16 -0.04 0.93 0.48 3gbpA1 LEU 268 HD23 -0.10 -0.01 -0.22 -0.04 0.89 0.52 3gbpA1 ALA 269 H -0.23 0.51 -0.13 -0.55 8.40 8.00 3gbpA1 ALA 269 HA -0.16 -0.01 0.21 -0.75 4.34 3.63 3gbpA1 ALA 269 HB3 -0.19 -0.01 -0.06 -0.04 1.41 1.12 3gbpA1 LYS 270 H -0.38 0.60 -0.21 -0.55 8.42 7.88 3gbpA1 LYS 270 HA -0.21 0.04 0.34 -0.75 4.32 3.74 3gbpA1 LYS 270 HB2 -0.57 -0.04 0.01 -0.04 1.87 1.23 3gbpA1 LYS 270 HB3 -0.40 0.10 0.08 -0.04 1.79 1.53 3gbpA1 LYS 270 HG2 -0.12 0.01 -0.22 -0.04 1.46 1.09 3gbpA1 LYS 270 HG3 -0.13 0.01 -0.07 -0.04 1.46 1.22 3gbpA1 LYS 270 HD2 -0.06 0.04 -0.11 -0.04 1.69 1.52 3gbpA1 LYS 270 HD3 -0.21 -0.03 -0.10 -0.04 1.68 1.31 3gbpA1 LYS 270 HE2 0.06 -0.04 -0.08 -0.04 2.99 2.89 3gbpA1 LYS 270 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.85 3gbpA1 ASN 271 H -0.17 0.37 -0.37 -0.55 8.53 7.82 3gbpA1 ASN 271 HD21 0.00 0.41 -0.09 -0.04 7.03 7.31 3gbpA1 ASN 271 HD22 -0.03 0.32 -0.12 -0.04 7.74 7.87 3gbpA1 ASN 271 HA -0.08 -0.01 0.16 -0.75 4.76 4.08 3gbpA1 ASN 271 HB2 -0.12 0.17 0.22 -0.04 2.88 3.11 3gbpA1 ASN 271 HB3 -0.10 -0.04 -0.35 -0.04 2.79 2.26 3gbpA1 LEU 272 H -0.15 0.63 -0.09 -0.55 8.37 8.22 3gbpA1 LEU 272 HA -0.08 0.09 0.28 -0.75 4.35 3.89 3gbpA1 LEU 272 HB2 -0.12 0.05 0.07 -0.04 1.64 1.60 3gbpA1 LEU 272 HB3 -0.08 -0.02 0.05 -0.04 1.64 1.55 3gbpA1 LEU 272 HG -0.26 0.15 0.05 -0.04 1.64 1.54 3gbpA1 LEU 272 HD13 -0.39 -0.04 -0.16 -0.04 0.93 0.30 3gbpA1 LEU 272 HD23 -0.21 0.00 -0.02 -0.04 0.89 0.63 3gbpA1 ALA 273 H -0.10 0.49 -0.27 -0.55 8.40 7.97 3gbpA1 ALA 273 HA -0.04 0.31 0.38 -0.75 4.34 4.23 3gbpA1 ALA 273 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.23 3gbpA1 GLU 274 H -0.07 0.45 -0.37 -0.55 8.60 8.07 3gbpA1 GLU 274 HA -0.03 0.14 0.87 -0.75 4.29 4.52 3gbpA1 GLU 274 HB2 -0.05 0.07 0.12 -0.04 2.09 2.20 3gbpA1 GLU 274 HB3 -0.03 -0.13 0.20 -0.04 1.99 1.99 3gbpA1 GLU 274 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.25 3gbpA1 GLU 274 HG3 -0.05 0.06 -0.08 -0.04 2.34 2.23 3gbpA1 GLY 275 H -0.04 0.52 -0.37 -0.55 8.43 8.00 3gbpA1 GLY 275 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 3gbpA1 GLY 275 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.82 3gbpA1 LYS 276 H -0.04 0.44 -0.37 -0.55 8.42 7.90 3gbpA1 LYS 276 HA -0.02 0.04 0.52 -0.75 4.32 4.10 3gbpA1 LYS 276 HB2 -0.04 0.07 -0.07 -0.04 1.87 1.79 3gbpA1 LYS 276 HB3 -0.03 -0.18 0.11 -0.04 1.79 1.65 3gbpA1 LYS 276 HG2 -0.02 -0.07 -0.02 -0.04 1.46 1.30 3gbpA1 LYS 276 HG3 -0.03 0.23 -0.10 -0.04 1.46 1.51 3gbpA1 LYS 276 HD2 -0.03 0.06 -0.03 -0.04 1.69 1.64 3gbpA1 LYS 276 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.51 3gbpA1 LYS 276 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3gbpA1 LYS 276 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.84 3gbpA1 GLY 277 H -0.02 0.06 0.12 -0.55 8.43 8.05 3gbpA1 GLY 277 HA2 -0.03 0.14 0.53 -0.51 4.01 4.14 3gbpA1 GLY 277 HA3 -0.02 -0.04 0.29 -0.51 4.01 3.74 3gbpA1 ALA 278 H -0.10 0.16 0.12 -0.55 8.40 8.03 3gbpA1 ALA 278 HA -0.23 0.17 0.18 -0.75 4.34 3.71 3gbpA1 ALA 278 HB3 -0.51 -0.00 0.06 -0.04 1.41 0.91 3gbpA1 ALA 279 H -0.03 0.02 -0.20 -0.55 8.40 7.65 3gbpA1 ALA 279 HA 0.08 0.20 0.63 -0.75 4.34 4.49 3gbpA1 ALA 279 HB3 0.07 -0.01 0.02 -0.04 1.41 1.45 3gbpA1 ASP 280 H -0.02 0.69 -0.33 -0.55 8.40 8.19 3gbpA1 ASP 280 HA -0.00 -0.12 0.35 -0.75 4.63 4.10 3gbpA1 ASP 280 HB2 -0.02 0.18 0.13 -0.04 2.71 2.96 3gbpA1 ASP 280 HB3 -0.01 0.01 0.05 -0.04 2.70 2.70 3gbpA1 GLY 281 H -0.01 0.09 0.27 -0.55 8.43 8.24 3gbpA1 GLY 281 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.78 3gbpA1 GLY 281 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 3gbpA1 THR 282 H -0.00 0.50 0.00 -0.55 8.28 8.23 3gbpA1 THR 282 HA -0.10 0.16 0.92 -0.75 4.39 4.62 3gbpA1 THR 282 HB -0.04 -0.11 0.03 -0.04 4.32 4.16 3gbpA1 THR 282 HG23 0.16 0.09 -0.32 -0.04 1.22 1.10 3gbpA1 SER 283 H -0.45 0.17 0.08 -0.55 8.46 7.71 3gbpA1 SER 283 HA -0.15 0.20 0.64 -0.75 4.49 4.43 3gbpA1 SER 283 HB2 -0.46 -0.02 0.07 -0.04 3.95 3.50 3gbpA1 SER 283 HB3 -0.21 0.01 0.11 -0.04 3.93 3.80 3gbpA1 TRP 284 H -0.07 0.18 -0.35 -0.55 7.97 7.19 3gbpA1 TRP 284 HE1 -0.01 0.09 -0.13 -0.04 10.20 10.11 3gbpA1 TRP 284 HA -0.01 0.09 0.65 -0.75 4.62 4.60 3gbpA1 TRP 284 HB2 -0.03 0.04 -0.03 -0.04 3.23 3.18 3gbpA1 TRP 284 HB3 -0.01 -0.01 -0.12 -0.04 3.23 3.05 3gbpA1 TRP 284 HD1 -0.04 0.12 -0.07 -0.04 7.22 7.19 3gbpA1 TRP 284 HE3 -0.01 0.00 0.01 -0.04 7.59 7.55 3gbpA1 TRP 284 HZ2 -0.01 -0.00 -0.13 -0.04 7.44 7.25 3gbpA1 TRP 284 HZ3 -0.01 -0.04 -0.02 -0.04 7.13 7.01 3gbpA1 TRP 284 HH2 -0.01 -0.08 0.06 -0.04 7.19 7.11 3gbpA1 LYS 285 H 0.24 0.14 0.11 -0.55 8.42 8.35 3gbpA1 LYS 285 HA 0.10 0.15 0.89 -0.75 4.32 4.70 3gbpA1 LYS 285 HB2 0.06 0.03 -0.01 -0.04 1.87 1.92 3gbpA1 LYS 285 HB3 0.06 0.07 -0.02 -0.04 1.79 1.85 3gbpA1 LYS 285 HG2 0.11 -0.03 0.15 -0.04 1.46 1.65 3gbpA1 LYS 285 HG3 0.08 -0.04 0.07 -0.04 1.46 1.53 3gbpA1 LYS 285 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 3gbpA1 LYS 285 HD3 0.04 0.03 -0.00 -0.04 1.68 1.70 3gbpA1 LYS 285 HE2 0.04 -0.03 0.04 -0.04 2.99 3.01 3gbpA1 LYS 285 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 3gbpA1 ILE 286 H 0.10 0.25 0.07 -0.55 8.25 8.12 3gbpA1 ILE 286 HA 0.11 0.24 0.50 -0.75 4.18 4.27 3gbpA1 ILE 286 HB 0.11 -0.01 0.04 -0.04 1.89 1.99 3gbpA1 ILE 286 HG12 0.11 -0.01 -0.38 -0.04 1.49 1.17 3gbpA1 ILE 286 HG13 0.12 0.11 -0.18 -0.04 1.21 1.22 3gbpA1 ILE 286 HG23 0.20 -0.03 -0.35 -0.04 0.93 0.71 3gbpA1 ILE 286 HD13 0.02 0.01 -0.21 -0.04 0.88 0.67 3gbpA1 GLU 287 H 0.09 0.83 0.22 -0.55 8.60 9.20 3gbpA1 GLU 287 HA 0.05 0.12 0.85 -0.75 4.29 4.55 3gbpA1 GLU 287 HB2 0.06 0.05 0.14 -0.04 2.09 2.30 3gbpA1 GLU 287 HB3 0.04 -0.01 0.04 -0.04 1.99 2.02 3gbpA1 GLU 287 HG2 0.04 -0.00 -0.03 -0.04 2.34 2.31 3gbpA1 GLU 287 HG3 0.05 0.09 -0.30 -0.04 2.34 2.15 3gbpA1 ASN 288 H 0.04 0.23 0.06 -0.55 8.53 8.32 3gbpA1 ASN 288 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 3gbpA1 ASN 288 HD22 -0.01 0.01 0.05 -0.04 7.74 7.76 3gbpA1 ASN 288 HA 0.01 0.09 0.32 -0.75 4.76 4.43 3gbpA1 ASN 288 HB2 0.03 -0.05 -0.42 -0.04 2.88 2.39 3gbpA1 ASN 288 HB3 0.02 0.03 0.25 -0.04 2.79 3.05 3gbpA1 LYS 289 H 0.06 0.07 -0.22 -0.55 8.42 7.77 3gbpA1 LYS 289 HA 0.06 0.03 0.23 -0.75 4.32 3.88 3gbpA1 LYS 289 HB2 -0.06 0.10 0.30 -0.04 1.87 2.18 3gbpA1 LYS 289 HB3 -0.37 0.09 0.31 -0.04 1.79 1.78 3gbpA1 LYS 289 HG2 -0.12 -0.21 -0.45 -0.04 1.46 0.65 3gbpA1 LYS 289 HG3 -0.15 0.03 -0.11 -0.04 1.46 1.19 3gbpA1 LYS 289 HD2 -0.95 -0.04 0.04 -0.04 1.69 0.69 3gbpA1 LYS 289 HD3 -0.25 -0.09 -0.02 -0.04 1.68 1.28 3gbpA1 LYS 289 HE2 -0.47 0.36 0.12 -0.04 2.99 2.96 3gbpA1 LYS 289 HE3 -0.29 0.00 0.06 -0.04 2.99 2.73 3gbpA1 ILE 290 H 0.09 0.40 -0.61 -0.55 8.25 7.58 3gbpA1 ILE 290 HA 0.17 0.31 0.92 -0.75 4.18 4.82 3gbpA1 ILE 290 HB 0.10 0.12 0.05 -0.04 1.89 2.11 3gbpA1 ILE 290 HG12 0.22 -0.05 -0.14 -0.04 1.49 1.49 3gbpA1 ILE 290 HG13 0.09 0.12 -0.29 -0.04 1.21 1.10 3gbpA1 ILE 290 HG23 0.25 -0.05 -0.26 -0.04 0.93 0.83 3gbpA1 ILE 290 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 3gbpA1 VAL 291 H 0.03 0.69 0.37 -0.55 8.24 8.78 3gbpA1 VAL 291 HA 0.07 0.29 0.81 -0.75 4.13 4.54 3gbpA1 VAL 291 HB -0.16 -0.09 0.17 -0.04 2.12 2.01 3gbpA1 VAL 291 HG13 -0.05 0.00 -0.11 -0.04 0.97 0.77 3gbpA1 VAL 291 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.67 3gbpA1 ARG 292 H 0.06 0.33 0.05 -0.55 8.46 8.35 3gbpA1 ARG 292 HA 0.02 0.07 0.54 -0.75 4.34 4.22 3gbpA1 ARG 292 HB2 0.06 0.06 0.03 -0.04 1.90 2.01 3gbpA1 ARG 292 HB3 0.06 -0.17 -0.22 -0.04 1.80 1.43 3gbpA1 ARG 292 HG2 0.10 0.04 -0.50 -0.04 1.67 1.27 3gbpA1 ARG 292 HG3 0.08 0.10 -0.22 -0.04 1.67 1.59 3gbpA1 ARG 292 HD2 0.06 -0.01 -0.14 -0.04 3.22 3.10 3gbpA1 ARG 292 HD3 0.09 -0.06 -0.57 -0.04 3.22 2.64 3gbpA1 VAL 293 H -0.04 0.64 0.33 -0.55 8.24 8.62 3gbpA1 VAL 293 HA 0.06 0.21 0.75 -0.75 4.13 4.40 3gbpA1 VAL 293 HB -0.07 -0.04 0.14 -0.04 2.12 2.12 3gbpA1 VAL 293 HG13 0.05 0.02 0.01 -0.04 0.97 1.00 3gbpA1 VAL 293 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.72 3gbpA1 PRO 294 HA 0.04 -0.03 0.60 -0.51 4.44 4.53 3gbpA1 PRO 294 HB2 0.07 0.06 0.02 -0.04 2.28 2.39 3gbpA1 PRO 294 HB3 0.07 0.04 0.13 -0.04 2.02 2.22 3gbpA1 PRO 294 HG2 0.06 0.08 0.10 -0.04 2.03 2.23 3gbpA1 PRO 294 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 3gbpA1 PRO 294 HD2 0.07 0.08 0.21 -0.04 3.68 3.99 3gbpA1 PRO 294 HD3 0.08 0.16 0.31 -0.04 3.65 4.16 3gbpA1 TYR 295 H 0.21 0.10 0.20 -0.55 8.29 8.25 3gbpA1 TYR 295 HA 0.03 0.32 0.80 -0.75 4.56 4.95 3gbpA1 TYR 295 HB2 0.02 -0.03 0.01 -0.04 3.06 3.01 3gbpA1 TYR 295 HB3 0.01 -0.00 -0.07 -0.04 2.98 2.87 3gbpA1 TYR 295 HD2 -0.01 0.09 -0.10 -0.04 7.15 7.09 3gbpA1 TYR 295 HE2 -0.05 -0.03 -0.18 -0.04 6.85 6.55 3gbpA1 VAL 296 H 0.15 0.30 0.18 -0.55 8.24 8.33 3gbpA1 VAL 296 HA 0.12 0.20 0.82 -0.75 4.13 4.53 3gbpA1 VAL 296 HB 0.16 -0.11 0.02 -0.04 2.12 2.15 3gbpA1 VAL 296 HG13 0.25 0.08 -0.04 -0.04 0.97 1.22 3gbpA1 VAL 296 HG23 0.16 0.02 -0.25 -0.04 0.95 0.84 3gbpA1 GLY 297 H 0.09 0.19 0.12 -0.55 8.43 8.28 3gbpA1 GLY 297 HA2 0.03 0.06 0.66 -0.51 4.01 4.25 3gbpA1 GLY 297 HA3 0.06 0.08 0.32 -0.51 4.01 3.96 3gbpA1 VAL 298 H 0.00 0.68 0.36 -0.55 8.24 8.73 3gbpA1 VAL 298 HA -0.00 0.18 0.87 -0.75 4.13 4.42 3gbpA1 VAL 298 HB -0.20 -0.15 -0.04 -0.04 2.12 1.68 3gbpA1 VAL 298 HG13 -0.14 0.02 -0.25 -0.04 0.97 0.56 3gbpA1 VAL 298 HG23 -0.94 0.01 -0.28 -0.04 0.95 -0.29 3gbpA1 ASP 299 H 0.11 0.15 0.11 -0.55 8.40 8.23 3gbpA1 ASP 299 HA 0.06 0.22 0.72 -0.75 4.63 4.88 3gbpA1 ASP 299 HB2 0.23 0.13 0.26 -0.04 2.71 3.29 3gbpA1 ASP 299 HB3 0.26 0.08 -0.05 -0.04 2.70 2.94 3gbpA1 LYS 300 H 0.10 0.34 0.16 -0.55 8.42 8.46 3gbpA1 LYS 300 HA 0.07 0.07 0.33 -0.75 4.32 4.04 3gbpA1 LYS 300 HB2 0.10 0.02 0.20 -0.04 1.87 2.14 3gbpA1 LYS 300 HB3 0.07 0.03 -0.01 -0.04 1.79 1.85 3gbpA1 LYS 300 HG2 0.05 -0.02 0.06 -0.04 1.46 1.50 3gbpA1 LYS 300 HG3 0.04 0.13 0.09 -0.04 1.46 1.68 3gbpA1 LYS 300 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 3gbpA1 LYS 300 HD3 0.05 -0.07 0.02 -0.04 1.68 1.64 3gbpA1 LYS 300 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 3gbpA1 LYS 300 HE3 0.03 0.00 0.07 -0.04 2.99 3.06 3gbpA1 ASP 301 H 0.12 0.08 -0.23 -0.55 8.40 7.82 3gbpA1 ASP 301 HA 0.07 0.19 0.55 -0.75 4.63 4.68 3gbpA1 ASP 301 HB2 0.08 -0.03 -0.04 -0.04 2.71 2.68 3gbpA1 ASP 301 HB3 0.06 0.05 0.04 -0.04 2.70 2.81 3gbpA1 ASN 302 H 0.14 0.16 -0.12 -0.55 8.53 8.16 3gbpA1 ASN 302 HD21 0.22 0.50 0.27 -0.04 7.03 7.97 3gbpA1 ASN 302 HD22 0.24 -0.02 0.05 -0.04 7.74 7.97 3gbpA1 ASN 302 HA 0.10 0.30 0.94 -0.75 4.76 5.34 3gbpA1 ASN 302 HB2 0.17 0.02 0.18 -0.04 2.88 3.20 3gbpA1 ASN 302 HB3 0.13 0.05 -0.03 -0.04 2.79 2.90 3gbpA1 LEU 303 H 0.13 0.34 -0.32 -0.55 8.37 7.98 3gbpA1 LEU 303 HA 0.36 -0.01 0.21 -0.75 4.35 4.16 3gbpA1 LEU 303 HB2 0.11 0.24 0.04 -0.04 1.64 1.99 3gbpA1 LEU 303 HB3 0.10 0.14 0.07 -0.04 1.64 1.91 3gbpA1 LEU 303 HG 0.11 -0.08 -0.10 -0.04 1.64 1.53 3gbpA1 LEU 303 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.86 3gbpA1 LEU 303 HD23 0.06 0.04 -0.12 -0.04 0.89 0.83 3gbpA1 SER 304 H 0.08 0.21 -0.35 -0.55 8.46 7.85 3gbpA1 SER 304 HA 0.05 0.02 0.37 -0.75 4.49 4.17 3gbpA1 SER 304 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 3gbpA1 SER 304 HB3 0.03 0.05 0.04 -0.04 3.93 4.01 3gbpA1 GLU 305 H -0.04 0.37 -0.42 -0.55 8.60 7.96 3gbpA1 GLU 305 HA -0.21 0.17 0.74 -0.75 4.29 4.23 3gbpA1 GLU 305 HB2 -0.72 0.15 0.07 -0.04 2.09 1.55 3gbpA1 GLU 305 HB3 -0.66 -0.04 0.09 -0.04 1.99 1.34 3gbpA1 GLU 305 HG2 -0.15 0.01 0.03 -0.04 2.34 2.18 3gbpA1 GLU 305 HG3 -0.10 -0.06 -0.07 -0.04 2.34 2.06 3gbpA1 PHE 306 H 0.05 0.24 -0.17 -0.55 8.34 7.91 3gbpA1 PHE 306 HA 0.03 0.17 0.79 -0.75 4.62 4.86 3gbpA1 PHE 306 HB2 0.04 0.09 0.04 -0.04 3.15 3.28 3gbpA1 PHE 306 HB3 0.04 -0.06 -0.03 -0.04 3.06 2.97 3gbpA1 PHE 306 HD2 0.04 0.01 -0.07 -0.04 7.28 7.23 3gbpA1 PHE 306 HE2 0.05 0.00 -0.08 -0.04 7.38 7.32 3gbpA1 PHE 306 HZ 0.05 0.01 -0.10 -0.04 7.32 7.24 3gbpA1 THR 307 H 0.13 0.23 0.08 -0.55 8.28 8.16 3gbpA1 THR 307 HA 0.06 0.17 0.32 -0.75 4.39 4.19 3gbpA1 THR 307 HB 0.05 0.03 0.00 -0.04 4.32 4.37 3gbpA1 THR 307 HG23 0.06 0.01 -0.03 -0.04 1.22 1.23