============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 3 1.000 57.039 5.809 -3.306 -99.200 -91.000 TRP 8 1.040 62.358 16.715 -14.307 -99.200 -91.000 TRP6 8 1.020 63.775 18.072 -12.999 -99.200 -91.000 TYR 9 0.840 57.483 11.876 -8.991 -99.200 -91.000 TYR 34 0.840 66.838 26.731 1.761 -99.200 -91.000 HIS 50 0.900 77.012 17.011 14.686 -99.200 -91.000 PHE 52 1.000 72.069 10.615 11.149 -99.200 -91.000 HIS 64 0.900 75.593 31.041 3.636 -99.200 -91.000 TYR 69 0.840 71.112 18.284 18.386 -99.200 -91.000 HIS 70 0.900 74.826 19.411 17.734 -99.200 -91.000 PHE 74 1.000 74.425 21.789 6.194 -99.200 -91.000 HIS 82 0.900 80.016 29.408 10.490 -99.200 -91.000 HIS 85 0.900 79.947 23.287 16.834 -99.200 -91.000 PHE 99 1.000 66.833 15.110 -2.751 -99.200 -91.000 TRP 109 1.040 57.663 21.129 -12.568 -99.200 -91.000 TRP6 109 1.020 56.309 19.209 -12.872 -99.200 -91.000 TRP 111 1.040 65.967 13.177 -11.376 -99.200 -91.000 TRP6 111 1.020 64.923 12.750 -13.445 -99.200 -91.000 PHE 126 1.000 50.810 20.658 -15.901 -99.200 -91.000 TYR 134 0.840 44.315 30.026 -20.720 -99.200 -91.000 TYR 140 0.840 49.456 19.822 0.053 -99.200 -91.000 HIS 142 0.900 48.557 13.833 3.501 -99.200 -91.000 TYR 147 0.840 51.979 7.354 -7.792 -99.200 -91.000 HIS 159 0.900 35.735 11.122 -11.133 -99.200 -91.000 TYR 162 0.840 27.051 7.603 -12.066 -99.200 -91.000 HIS 164 0.900 33.670 15.141 -8.302 -99.200 -91.000 PHE 173 1.000 27.555 9.295 -17.904 -99.200 -91.000 PHE 205 1.000 33.174 26.591 -15.112 -99.200 -91.000 TRP 216 1.040 33.984 19.632 -26.470 -99.200 -91.000 TRP6 216 1.020 32.883 21.660 -26.953 -99.200 -91.000 TRP 221 1.040 49.941 10.117 -16.999 -99.200 -91.000 TRP6 221 1.020 51.481 8.894 -18.308 -99.200 -91.000 PHE 230 1.000 39.498 22.462 -23.620 -99.200 -91.000 HIS 245 0.900 39.726 27.267 -23.175 -99.200 -91.000 HIS 250 0.900 42.503 18.355 -11.557 -99.200 -91.000 HIS 261 0.900 52.893 15.631 -0.323 -99.200 -91.000 TYR 262 0.840 44.221 16.265 -6.424 -99.200 -91.000 PHE 263 1.000 51.729 19.725 -4.877 -99.200 -91.000 PHE 264 1.000 43.174 21.900 -5.010 -99.200 -91.000 PHE 270 1.000 35.104 30.599 -17.353 -99.200 -91.000 TRP 284 1.040 35.255 21.600 -9.286 -99.200 -91.000 TRP6 284 1.020 33.519 20.064 -9.740 -99.200 -91.000 TYR 306 0.840 38.193 -9.216 1.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gobB1 ALA 2 HA -0.16 -0.05 0.16 -0.75 4.34 3.53 3gobB1 ALA 2 HB3 -0.39 -0.03 -0.04 -0.04 1.41 0.91 3gobB1 THR 3 H -0.26 0.06 0.05 -0.55 8.28 7.58 3gobB1 THR 3 HA -0.12 0.12 0.52 -0.75 4.39 4.16 3gobB1 THR 3 HB -0.04 0.01 0.01 -0.04 4.32 4.26 3gobB1 THR 3 HG23 -0.06 0.01 0.02 -0.04 1.22 1.15 3gobB1 PHE 4 H 0.01 0.39 0.32 -0.55 8.34 8.51 3gobB1 PHE 4 HA 0.06 0.09 0.72 -0.75 4.62 4.74 3gobB1 PHE 4 HB2 -0.05 0.09 -0.07 -0.04 3.15 3.07 3gobB1 PHE 4 HB3 -0.11 -0.00 -0.13 -0.04 3.06 2.78 3gobB1 PHE 4 HD2 -0.05 0.08 -0.09 -0.04 7.28 7.18 3gobB1 PHE 4 HE2 -0.02 0.02 -0.27 -0.04 7.38 7.08 3gobB1 PHE 4 HZ -0.03 -0.27 -0.76 -0.04 7.32 6.22 3gobB1 VAL 5 H 0.25 0.19 0.00 -0.55 8.24 8.14 3gobB1 VAL 5 HA 0.10 0.14 0.71 -0.75 4.13 4.33 3gobB1 VAL 5 HB 0.23 0.00 0.12 -0.04 2.12 2.43 3gobB1 VAL 5 HG13 0.06 0.01 -0.18 -0.04 0.97 0.82 3gobB1 VAL 5 HG23 0.18 0.00 -0.14 -0.04 0.95 0.95 3gobB1 ARG 6 H 0.03 0.25 -0.02 -0.55 8.46 8.16 3gobB1 ARG 6 HA -0.09 0.16 0.38 -0.75 4.34 4.04 3gobB1 ARG 6 HB2 -0.03 -0.06 0.03 -0.04 1.90 1.79 3gobB1 ARG 6 HB3 -0.08 0.06 -0.15 -0.04 1.80 1.58 3gobB1 ARG 6 HG2 0.01 0.02 -0.14 -0.04 1.67 1.52 3gobB1 ARG 6 HG3 0.06 0.05 -0.05 -0.04 1.67 1.69 3gobB1 ARG 6 HD2 0.07 0.06 -0.02 -0.04 3.22 3.29 3gobB1 ARG 6 HD3 0.03 -0.07 -0.01 -0.04 3.22 3.12 3gobB1 ASN 7 H -0.13 0.07 -0.16 -0.55 8.53 7.77 3gobB1 ASN 7 HA -1.00 0.08 0.63 -0.75 4.76 3.72 3gobB1 ASN 7 HB2 -0.02 0.01 0.17 -0.04 2.88 3.00 3gobB1 ASN 7 HB3 0.19 0.06 0.07 -0.04 2.79 3.07 3gobB1 ASN 7 HD21 0.08 0.02 0.04 -0.04 7.03 7.12 3gobB1 ASN 7 HD22 0.07 0.04 0.05 -0.04 7.74 7.87 3gobB1 ALA 8 H -1.40 0.58 0.08 -0.55 8.40 7.12 3gobB1 ALA 8 HA -0.54 0.03 0.44 -0.75 4.34 3.50 3gobB1 ALA 8 HB3 -0.27 0.06 -0.15 -0.04 1.41 1.01 3gobB1 TRP 9 H 0.15 0.15 0.10 -0.55 7.97 7.82 3gobB1 TRP 9 HA 0.23 0.29 0.71 -0.75 4.62 5.09 3gobB1 TRP 9 HB2 -0.15 0.04 0.04 -0.04 3.23 3.12 3gobB1 TRP 9 HB3 0.24 -0.02 -0.11 -0.04 3.23 3.30 3gobB1 TRP 9 HD1 0.14 0.05 -0.19 -0.04 7.22 7.17 3gobB1 TRP 9 HE1 0.03 0.19 -0.60 -0.04 10.20 9.78 3gobB1 TRP 9 HE3 0.36 0.00 -0.50 -0.04 7.59 7.41 3gobB1 TRP 9 HZ2 -0.14 -0.03 -0.34 -0.04 7.44 6.89 3gobB1 TRP 9 HZ3 0.22 0.11 -0.47 -0.04 7.13 6.95 3gobB1 TRP 9 HH2 0.03 0.00 -0.26 -0.04 7.19 6.92 3gobB1 TYR 10 H 0.57 0.67 0.41 -0.55 8.29 9.38 3gobB1 TYR 10 HA 0.32 0.15 0.90 -0.75 4.56 5.18 3gobB1 TYR 10 HB2 0.03 0.04 0.03 -0.04 3.06 3.11 3gobB1 TYR 10 HB3 0.02 0.04 -0.00 -0.04 2.98 3.00 3gobB1 TYR 10 HD2 -0.05 0.12 0.05 -0.04 7.15 7.22 3gobB1 TYR 10 HE2 -0.18 0.02 -0.01 -0.04 6.85 6.64 3gobB1 VAL 11 H -0.13 0.16 0.07 -0.55 8.24 7.80 3gobB1 VAL 11 HA -0.69 0.19 0.61 -0.75 4.13 3.49 3gobB1 VAL 11 HB -0.64 -0.01 0.04 -0.04 2.12 1.47 3gobB1 VAL 11 HG13 -1.28 -0.02 -0.17 -0.04 0.97 -0.55 3gobB1 VAL 11 HG23 -1.60 -0.00 -0.09 -0.04 0.95 -0.78 3gobB1 ALA 12 H -0.28 0.70 0.36 -0.55 8.40 8.63 3gobB1 ALA 12 HA -0.10 0.17 0.78 -0.75 4.34 4.44 3gobB1 ALA 12 HB3 -0.09 0.00 -0.07 -0.04 1.41 1.21 3gobB1 ALA 13 H -0.48 0.24 0.13 -0.55 8.40 7.74 3gobB1 ALA 13 HA -0.10 0.06 0.29 -0.75 4.34 3.84 3gobB1 ALA 13 HB3 -0.13 0.06 -0.15 -0.04 1.41 1.16 3gobB1 LEU 14 H -0.07 0.17 0.09 -0.55 8.37 8.02 3gobB1 LEU 14 HA -0.21 0.23 0.71 -0.75 4.35 4.32 3gobB1 LEU 14 HB2 -0.04 -0.06 0.04 -0.04 1.64 1.54 3gobB1 LEU 14 HB3 -0.08 0.05 0.03 -0.04 1.64 1.60 3gobB1 LEU 14 HG 0.18 -0.06 -0.10 -0.04 1.64 1.62 3gobB1 LEU 14 HD13 -0.03 0.04 -0.13 -0.04 0.93 0.77 3gobB1 LEU 14 HD23 -0.14 0.04 -0.04 -0.04 0.89 0.71 3gobB1 PRO 15 HA -0.07 0.08 0.26 -0.51 4.44 4.19 3gobB1 PRO 15 HB2 -0.05 0.03 -0.00 -0.04 2.28 2.22 3gobB1 PRO 15 HB3 -0.04 0.06 -0.02 -0.04 2.02 1.97 3gobB1 PRO 15 HG2 -0.06 -0.04 -0.15 -0.04 2.03 1.74 3gobB1 PRO 15 HG3 -0.08 0.03 -0.25 -0.04 2.03 1.68 3gobB1 PRO 15 HD2 -0.09 0.17 0.07 -0.04 3.68 3.78 3gobB1 PRO 15 HD3 -0.16 0.18 -0.12 -0.04 3.65 3.51 3gobB1 GLU 16 H -0.05 0.09 -0.28 -0.55 8.60 7.81 3gobB1 GLU 16 HA -0.03 0.12 0.31 -0.75 4.29 3.94 3gobB1 GLU 16 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 3gobB1 GLU 16 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 3gobB1 GLU 16 HG2 -0.04 0.00 -0.18 -0.04 2.34 2.09 3gobB1 GLU 16 HG3 -0.03 0.02 -0.07 -0.04 2.34 2.22 3gobB1 GLU 17 H -0.05 0.42 -0.48 -0.55 8.60 7.94 3gobB1 GLU 17 HA -0.04 0.09 0.58 -0.75 4.29 4.17 3gobB1 GLU 17 HB2 -0.08 0.08 0.03 -0.04 2.09 2.08 3gobB1 GLU 17 HB3 -0.08 0.01 0.05 -0.04 1.99 1.92 3gobB1 GLU 17 HG2 -0.06 0.02 -0.02 -0.04 2.34 2.24 3gobB1 GLU 17 HG3 -0.05 -0.10 -0.00 -0.04 2.34 2.15 3gobB1 LEU 18 H -0.04 0.37 -0.19 -0.55 8.37 7.96 3gobB1 LEU 18 HA -0.01 0.20 0.76 -0.75 4.35 4.54 3gobB1 LEU 18 HB2 -0.03 0.04 -0.05 -0.04 1.64 1.56 3gobB1 LEU 18 HB3 -0.01 -0.07 -0.15 -0.04 1.64 1.37 3gobB1 LEU 18 HG -0.06 0.01 -0.21 -0.04 1.64 1.33 3gobB1 LEU 18 HD13 -0.05 -0.02 -0.25 -0.04 0.93 0.56 3gobB1 LEU 18 HD23 -0.04 0.03 -0.34 -0.04 0.89 0.50 3gobB1 SER 19 H 0.04 0.37 0.17 -0.55 8.46 8.48 3gobB1 SER 19 HA 0.02 0.13 0.49 -0.75 4.49 4.37 3gobB1 SER 19 HB2 0.01 -0.16 0.19 -0.04 3.95 3.95 3gobB1 SER 19 HB3 0.01 0.20 -0.18 -0.04 3.93 3.91 3gobB1 GLU 20 H 0.03 0.13 0.13 -0.55 8.60 8.35 3gobB1 GLU 20 HA 0.11 0.24 0.49 -0.75 4.29 4.37 3gobB1 GLU 20 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 3gobB1 GLU 20 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 3gobB1 GLU 20 HG2 0.06 0.21 -0.05 -0.04 2.34 2.52 3gobB1 GLU 20 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 3gobB1 LYS 21 H 0.02 -0.01 -0.25 -0.55 8.42 7.63 3gobB1 LYS 21 HA -0.01 0.16 0.72 -0.75 4.32 4.44 3gobB1 LYS 21 HB2 0.00 -0.10 0.07 -0.04 1.87 1.79 3gobB1 LYS 21 HB3 0.00 -0.03 0.11 -0.04 1.79 1.82 3gobB1 LYS 21 HG2 -0.01 0.25 -0.13 -0.04 1.46 1.53 3gobB1 LYS 21 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 3gobB1 LYS 21 HD2 -0.00 -0.09 0.01 -0.04 1.69 1.57 3gobB1 LYS 21 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 3gobB1 LYS 21 HE2 -0.01 0.09 0.01 -0.04 2.99 3.04 3gobB1 LYS 21 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3gobB1 PRO 22 HA 0.10 0.15 0.35 -0.51 4.44 4.53 3gobB1 PRO 22 HB2 -0.02 0.19 0.03 -0.04 2.28 2.44 3gobB1 PRO 22 HB3 0.00 -0.12 -0.14 -0.04 2.02 1.72 3gobB1 PRO 22 HG2 -0.12 0.08 -0.14 -0.04 2.03 1.81 3gobB1 PRO 22 HG3 -0.24 -0.05 -0.14 -0.04 2.03 1.56 3gobB1 PRO 22 HD2 -0.03 0.25 0.20 -0.04 3.68 4.05 3gobB1 PRO 22 HD3 -0.05 0.22 0.35 -0.04 3.65 4.13 3gobB1 LEU 23 H 0.05 0.68 0.37 -0.55 8.37 8.92 3gobB1 LEU 23 HA -0.02 0.16 0.93 -0.75 4.35 4.67 3gobB1 LEU 23 HB2 -0.03 0.12 0.06 -0.04 1.64 1.75 3gobB1 LEU 23 HB3 -0.02 -0.03 0.17 -0.04 1.64 1.72 3gobB1 LEU 23 HG -0.07 -0.04 -0.48 -0.04 1.64 1.01 3gobB1 LEU 23 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 3gobB1 LEU 23 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.63 3gobB1 GLY 24 H -0.02 0.20 0.13 -0.55 8.43 8.19 3gobB1 GLY 24 HA2 -0.02 0.37 1.04 -0.51 4.01 4.89 3gobB1 GLY 24 HA3 -0.02 -0.06 0.35 -0.51 4.01 3.78 3gobB1 ARG 25 H -0.05 0.58 0.31 -0.55 8.46 8.75 3gobB1 ARG 25 HA -0.03 0.08 0.74 -0.75 4.34 4.38 3gobB1 ARG 25 HB2 -0.12 0.02 -0.24 -0.04 1.90 1.52 3gobB1 ARG 25 HB3 -0.12 0.01 -0.05 -0.04 1.80 1.61 3gobB1 ARG 25 HG2 -0.31 0.06 -0.14 -0.04 1.67 1.24 3gobB1 ARG 25 HG3 -0.07 -0.09 0.06 -0.04 1.67 1.53 3gobB1 ARG 25 HD2 -0.46 -0.07 -0.00 -0.04 3.22 2.65 3gobB1 ARG 25 HD3 -0.21 0.00 0.00 -0.04 3.22 2.97 3gobB1 THR 26 H 0.07 0.13 0.12 -0.55 8.28 8.05 3gobB1 THR 26 HA -0.04 0.30 0.91 -0.75 4.39 4.80 3gobB1 THR 26 HB 0.05 -0.06 0.04 -0.04 4.32 4.31 3gobB1 THR 26 HG23 -0.02 0.01 -0.41 -0.04 1.22 0.75 3gobB1 ILE 27 H -0.12 0.79 0.26 -0.55 8.25 8.63 3gobB1 ILE 27 HA -0.09 0.26 0.95 -0.75 4.18 4.54 3gobB1 ILE 27 HB -0.23 0.03 0.07 -0.04 1.89 1.73 3gobB1 ILE 27 HG12 -0.12 -0.05 -0.44 -0.04 1.49 0.85 3gobB1 ILE 27 HG13 -0.13 -0.03 -0.13 -0.04 1.21 0.88 3gobB1 ILE 27 HG23 -0.27 0.00 -0.15 -0.04 0.93 0.47 3gobB1 ILE 27 HD13 -0.01 0.06 -0.07 -0.04 0.88 0.82 3gobB1 LEU 28 H -0.46 0.61 0.04 -0.55 8.37 8.01 3gobB1 LEU 28 HA -1.34 -0.06 0.08 -0.75 4.35 2.27 3gobB1 LEU 28 HB2 -0.35 0.16 0.09 -0.04 1.64 1.50 3gobB1 LEU 28 HB3 -0.63 -0.04 0.04 -0.04 1.64 0.97 3gobB1 LEU 28 HG -0.58 0.05 -0.22 -0.04 1.64 0.85 3gobB1 LEU 28 HD13 -0.42 -0.00 -0.17 -0.04 0.93 0.29 3gobB1 LEU 28 HD23 -1.08 0.01 -0.00 -0.04 0.89 -0.23 3gobB1 ASP 29 H -0.17 0.65 -0.19 -0.55 8.40 8.14 3gobB1 ASP 29 HA 0.00 -0.04 0.20 -0.75 4.63 4.04 3gobB1 ASP 29 HB2 0.17 0.23 -0.30 -0.04 2.71 2.77 3gobB1 ASP 29 HB3 0.07 -0.02 0.19 -0.04 2.70 2.90 3gobB1 THR 30 H -0.12 0.39 -0.64 -0.55 8.28 7.36 3gobB1 THR 30 HA -0.03 0.18 0.88 -0.75 4.39 4.67 3gobB1 THR 30 HB -0.18 0.04 0.14 -0.04 4.32 4.28 3gobB1 THR 30 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 3gobB1 PRO 31 HA -0.05 0.04 0.53 -0.51 4.44 4.46 3gobB1 PRO 31 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 3gobB1 PRO 31 HB3 -0.02 -0.00 0.01 -0.04 2.02 1.97 3gobB1 PRO 31 HG2 -0.01 -0.07 0.08 -0.04 2.03 1.99 3gobB1 PRO 31 HG3 -0.02 0.06 0.02 -0.04 2.03 2.06 3gobB1 PRO 31 HD2 -0.01 0.11 0.22 -0.04 3.68 3.97 3gobB1 PRO 31 HD3 -0.02 0.22 0.08 -0.04 3.65 3.89 3gobB1 LEU 32 H -0.08 0.61 0.36 -0.55 8.37 8.72 3gobB1 LEU 32 HA -0.08 0.20 1.07 -0.75 4.35 4.80 3gobB1 LEU 32 HB2 -0.13 0.08 0.11 -0.04 1.64 1.67 3gobB1 LEU 32 HB3 -0.13 -0.03 -0.08 -0.04 1.64 1.35 3gobB1 LEU 32 HG -0.30 0.11 -0.18 -0.04 1.64 1.23 3gobB1 LEU 32 HD13 -0.29 -0.01 -0.13 -0.04 0.93 0.46 3gobB1 LEU 32 HD23 -0.87 0.01 -0.27 -0.04 0.89 -0.28 3gobB1 ALA 33 H 0.03 0.78 0.23 -0.55 8.40 8.88 3gobB1 ALA 33 HA 0.03 0.18 0.80 -0.75 4.34 4.60 3gobB1 ALA 33 HB3 0.07 -0.04 -0.10 -0.04 1.41 1.29 3gobB1 LEU 34 H 0.05 0.78 0.27 -0.55 8.37 8.92 3gobB1 LEU 34 HA 0.05 0.33 1.07 -0.75 4.35 5.04 3gobB1 LEU 34 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.65 3gobB1 LEU 34 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.50 3gobB1 LEU 34 HG -0.04 -0.03 -0.26 -0.04 1.64 1.26 3gobB1 LEU 34 HD13 -0.09 -0.01 -0.18 -0.04 0.93 0.61 3gobB1 LEU 34 HD23 -0.05 0.01 -0.16 -0.04 0.89 0.65 3gobB1 TYR 35 H -0.12 0.57 0.31 -0.55 8.29 8.51 3gobB1 TYR 35 HA -0.00 0.12 0.60 -0.75 4.56 4.52 3gobB1 TYR 35 HB2 0.02 0.15 -0.11 -0.04 3.06 3.08 3gobB1 TYR 35 HB3 0.01 -0.01 -0.41 -0.04 2.98 2.53 3gobB1 TYR 35 HD2 0.03 0.05 -0.49 -0.04 7.15 6.70 3gobB1 TYR 35 HE2 0.07 0.01 -0.20 -0.04 6.85 6.68 3gobB1 ARG 36 H 0.12 0.68 0.03 -0.55 8.46 8.74 3gobB1 ARG 36 HA -0.06 0.12 0.65 -0.75 4.34 4.30 3gobB1 ARG 36 HB2 -0.00 -0.01 -0.25 -0.04 1.90 1.60 3gobB1 ARG 36 HB3 0.03 -0.10 -0.18 -0.04 1.80 1.51 3gobB1 ARG 36 HG2 0.01 0.14 -0.38 -0.04 1.67 1.40 3gobB1 ARG 36 HG3 -0.01 0.03 -0.53 -0.04 1.67 1.11 3gobB1 ARG 36 HD2 0.00 -0.02 -0.14 -0.04 3.22 3.03 3gobB1 ARG 36 HD3 0.00 -0.05 -0.08 -0.04 3.22 3.05 3gobB1 GLN 37 H -0.04 0.79 0.13 -0.55 8.47 8.80 3gobB1 GLN 37 HA 0.17 0.14 0.43 -0.75 4.36 4.35 3gobB1 GLN 37 HB2 0.03 -0.16 0.10 -0.04 2.15 2.07 3gobB1 GLN 37 HB3 0.09 0.01 0.18 -0.04 2.02 2.26 3gobB1 GLN 37 HG2 0.18 0.04 -0.02 -0.04 2.40 2.56 3gobB1 GLN 37 HG3 -0.14 0.18 0.04 -0.04 2.39 2.44 3gobB1 GLN 37 HE21 -0.00 -0.06 -0.08 -0.04 6.97 6.80 3gobB1 GLN 37 HE22 -0.07 0.22 -0.29 -0.04 7.69 7.52 3gobB1 PRO 38 HA 0.02 0.13 0.44 -0.51 4.44 4.53 3gobB1 PRO 38 HB2 0.00 0.05 -0.01 -0.04 2.28 2.29 3gobB1 PRO 38 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 3gobB1 PRO 38 HG2 0.01 0.01 0.08 -0.04 2.03 2.10 3gobB1 PRO 38 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 3gobB1 PRO 38 HD2 0.08 0.18 0.28 -0.04 3.68 4.18 3gobB1 PRO 38 HD3 0.06 0.11 0.18 -0.04 3.65 3.96 3gobB1 ASP 39 H 0.02 0.08 -0.31 -0.55 8.40 7.65 3gobB1 ASP 39 HA 0.01 0.16 0.51 -0.75 4.63 4.56 3gobB1 ASP 39 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 3gobB1 ASP 39 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 3gobB1 GLY 40 H 0.01 0.53 -0.67 -0.55 8.43 7.76 3gobB1 GLY 40 HA2 0.00 0.07 0.16 -0.51 4.01 3.74 3gobB1 GLY 40 HA3 0.00 0.11 0.47 -0.51 4.01 4.07 3gobB1 VAL 41 H 0.00 -0.04 -0.39 -0.55 8.24 7.25 3gobB1 VAL 41 HA -0.01 0.14 0.67 -0.75 4.13 4.17 3gobB1 VAL 41 HB -0.01 -0.10 0.02 -0.04 2.12 1.99 3gobB1 VAL 41 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.90 3gobB1 VAL 41 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 3gobB1 VAL 42 H -0.03 0.12 0.16 -0.55 8.24 7.94 3gobB1 VAL 42 HA -0.12 0.19 0.70 -0.75 4.13 4.15 3gobB1 VAL 42 HB -0.03 -0.07 0.04 -0.04 2.12 2.02 3gobB1 VAL 42 HG13 -0.06 0.00 -0.28 -0.04 0.97 0.59 3gobB1 VAL 42 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.74 3gobB1 ALA 43 H -0.38 0.78 0.42 -0.55 8.40 8.68 3gobB1 ALA 43 HA -0.10 0.18 0.90 -0.75 4.34 4.57 3gobB1 ALA 43 HB3 -0.55 -0.00 0.03 -0.04 1.41 0.85 3gobB1 ALA 44 H 0.03 0.29 0.14 -0.55 8.40 8.31 3gobB1 ALA 44 HA 0.04 0.28 0.92 -0.75 4.34 4.83 3gobB1 ALA 44 HB3 0.08 0.03 -0.06 -0.04 1.41 1.41 3gobB1 LEU 45 H 0.15 0.54 0.23 -0.55 8.37 8.73 3gobB1 LEU 45 HA 0.23 0.27 1.07 -0.75 4.35 5.16 3gobB1 LEU 45 HB2 0.11 -0.08 -0.08 -0.04 1.64 1.55 3gobB1 LEU 45 HB3 0.05 0.09 0.01 -0.04 1.64 1.75 3gobB1 LEU 45 HG 0.27 -0.06 -0.20 -0.04 1.64 1.61 3gobB1 LEU 45 HD13 0.17 -0.01 -0.16 -0.04 0.93 0.89 3gobB1 LEU 45 HD23 0.12 0.03 -0.23 -0.04 0.89 0.77 3gobB1 LEU 46 H 0.21 0.65 0.25 -0.55 8.37 8.93 3gobB1 LEU 46 HA 0.20 0.18 0.53 -0.75 4.35 4.50 3gobB1 LEU 46 HB2 0.28 0.03 0.14 -0.04 1.64 2.04 3gobB1 LEU 46 HB3 0.08 -0.07 0.22 -0.04 1.64 1.84 3gobB1 LEU 46 HG 0.05 -0.06 -0.15 -0.04 1.64 1.45 3gobB1 LEU 46 HD13 0.16 0.07 0.05 -0.04 0.93 1.17 3gobB1 LEU 46 HD23 0.04 -0.00 0.03 -0.04 0.89 0.91 3gobB1 ASP 47 H 0.02 0.76 0.16 -0.55 8.40 8.80 3gobB1 ASP 47 HA 0.01 -0.01 0.35 -0.75 4.63 4.22 3gobB1 ASP 47 HB2 -0.00 -0.00 -0.56 -0.04 2.71 2.10 3gobB1 ASP 47 HB3 -0.00 0.03 -0.09 -0.04 2.70 2.60 3gobB1 ILE 48 H 0.01 0.63 -0.54 -0.55 8.25 7.80 3gobB1 ILE 48 HA 0.07 0.22 0.59 -0.75 4.18 4.31 3gobB1 ILE 48 HB 0.01 -0.03 -0.04 -0.04 1.89 1.78 3gobB1 ILE 48 HG12 -0.01 0.12 -0.10 -0.04 1.49 1.45 3gobB1 ILE 48 HG13 0.00 -0.14 -0.78 -0.04 1.21 0.26 3gobB1 ILE 48 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.75 3gobB1 ILE 48 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.70 3gobB1 CYS 49 H 0.13 0.58 -0.04 -0.55 8.50 8.61 3gobB1 CYS 49 HA -0.01 0.18 0.46 -0.75 4.58 4.46 3gobB1 CYS 49 HB2 0.15 0.10 0.04 -0.04 2.97 3.22 3gobB1 CYS 49 HB3 0.21 -0.29 0.13 -0.04 2.97 2.98 3gobB1 PRO 50 HA 0.23 0.11 0.39 -0.51 4.44 4.66 3gobB1 PRO 50 HB2 0.21 -0.06 0.00 -0.04 2.28 2.39 3gobB1 PRO 50 HB3 0.15 0.20 0.08 -0.04 2.02 2.41 3gobB1 PRO 50 HG2 0.20 0.22 -0.36 -0.04 2.03 2.05 3gobB1 PRO 50 HG3 0.06 0.04 0.00 -0.04 2.03 2.10 3gobB1 PRO 50 HD2 0.26 0.01 0.17 -0.04 3.68 4.08 3gobB1 PRO 50 HD3 -0.13 0.16 0.26 -0.04 3.65 3.90 3gobB1 HIS 51 H 0.26 -0.04 -0.33 -0.55 8.41 7.76 3gobB1 HIS 51 HA -0.03 0.15 0.49 -0.75 4.63 4.49 3gobB1 HIS 51 HB2 0.04 0.05 0.07 -0.04 3.26 3.38 3gobB1 HIS 51 HB3 0.06 -0.22 0.12 -0.04 3.20 3.13 3gobB1 HIS 51 HD2 -0.15 0.05 -0.03 -0.04 6.97 6.80 3gobB1 HIS 51 HE1 -1.37 0.01 -0.05 -0.04 7.75 6.30 3gobB1 ARG 52 H -0.04 -0.07 -0.01 -0.55 8.46 7.79 3gobB1 ARG 52 HA -0.75 0.33 0.87 -0.75 4.34 4.04 3gobB1 ARG 52 HB2 -0.28 -0.11 0.02 -0.04 1.90 1.48 3gobB1 ARG 52 HB3 -0.16 0.03 0.15 -0.04 1.80 1.78 3gobB1 ARG 52 HG2 -0.51 0.10 -0.01 -0.04 1.67 1.21 3gobB1 ARG 52 HG3 -1.39 -0.05 -0.37 -0.04 1.67 -0.18 3gobB1 ARG 52 HD2 -0.56 -0.05 -0.06 -0.04 3.22 2.52 3gobB1 ARG 52 HD3 -0.22 0.01 -0.01 -0.04 3.22 2.96 3gobB1 PHE 53 H 0.12 0.38 -0.09 -0.55 8.34 8.19 3gobB1 PHE 53 HA 0.05 0.17 0.27 -0.75 4.62 4.35 3gobB1 PHE 53 HB2 0.04 0.19 0.08 -0.04 3.15 3.41 3gobB1 PHE 53 HB3 0.03 -0.03 0.12 -0.04 3.06 3.14 3gobB1 PHE 53 HD2 0.03 0.14 -0.12 -0.04 7.28 7.28 3gobB1 PHE 53 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 3gobB1 PHE 53 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 3gobB1 ALA 54 H 0.22 -0.11 -0.19 -0.55 8.40 7.78 3gobB1 ALA 54 HA 0.09 0.19 0.42 -0.75 4.34 4.29 3gobB1 ALA 54 HB3 0.16 -0.01 0.00 -0.04 1.41 1.52 3gobB1 PRO 55 HA 0.03 0.26 0.49 -0.51 4.44 4.72 3gobB1 PRO 55 HB2 0.00 -0.07 0.01 -0.04 2.28 2.19 3gobB1 PRO 55 HB3 0.01 0.14 0.11 -0.04 2.02 2.24 3gobB1 PRO 55 HG2 -0.00 -0.03 0.15 -0.04 2.03 2.10 3gobB1 PRO 55 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 3gobB1 PRO 55 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 3gobB1 PRO 55 HD3 0.02 0.22 0.18 -0.04 3.65 4.03 3gobB1 LEU 56 H 0.02 0.24 -0.04 -0.55 8.37 8.03 3gobB1 LEU 56 HA 0.04 0.05 0.33 -0.75 4.35 4.02 3gobB1 LEU 56 HB2 -0.02 0.03 -0.09 -0.04 1.64 1.52 3gobB1 LEU 56 HB3 -0.02 0.04 -0.13 -0.04 1.64 1.49 3gobB1 LEU 56 HG -0.04 -0.01 -0.15 -0.04 1.64 1.40 3gobB1 LEU 56 HD13 -0.35 0.06 -0.12 -0.04 0.93 0.48 3gobB1 LEU 56 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.78 3gobB1 SER 57 H 0.00 0.05 -0.37 -0.55 8.46 7.60 3gobB1 SER 57 HA -0.01 0.10 0.20 -0.75 4.49 4.02 3gobB1 SER 57 HB2 -0.00 0.04 -0.22 -0.04 3.95 3.73 3gobB1 SER 57 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 3gobB1 ASP 58 H 0.00 0.28 -0.67 -0.55 8.40 7.46 3gobB1 ASP 58 HA -0.01 0.16 0.69 -0.75 4.63 4.71 3gobB1 ASP 58 HB2 -0.01 0.13 0.06 -0.04 2.71 2.85 3gobB1 ASP 58 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.74 3gobB1 GLY 59 H -0.01 0.42 -0.34 -0.55 8.43 7.96 3gobB1 GLY 59 HA2 0.01 0.05 0.73 -0.51 4.01 4.28 3gobB1 GLY 59 HA3 0.01 0.26 0.42 -0.51 4.01 4.19 3gobB1 ILE 60 H 0.00 0.21 0.21 -0.55 8.25 8.13 3gobB1 ILE 60 HA -0.03 0.26 0.91 -0.75 4.18 4.56 3gobB1 ILE 60 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 3gobB1 ILE 60 HG12 0.01 -0.03 0.02 -0.04 1.49 1.44 3gobB1 ILE 60 HG13 0.01 0.02 -0.36 -0.04 1.21 0.84 3gobB1 ILE 60 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.75 3gobB1 ILE 60 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 3gobB1 LEU 61 H -0.03 0.17 0.14 -0.55 8.37 8.10 3gobB1 LEU 61 HA -0.03 0.24 0.47 -0.75 4.35 4.28 3gobB1 LEU 61 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 3gobB1 LEU 61 HB3 -0.01 -0.20 -0.14 -0.04 1.64 1.25 3gobB1 LEU 61 HG 0.03 -0.05 -0.44 -0.04 1.64 1.13 3gobB1 LEU 61 HD13 -0.27 0.08 -0.22 -0.04 0.93 0.48 3gobB1 LEU 61 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 3gobB1 VAL 62 H 0.02 0.92 0.24 -0.55 8.24 8.87 3gobB1 VAL 62 HA -0.01 0.11 0.83 -0.75 4.13 4.30 3gobB1 VAL 62 HB 0.07 0.06 0.12 -0.04 2.12 2.32 3gobB1 VAL 62 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 3gobB1 VAL 62 HG23 0.03 0.03 -0.19 -0.04 0.95 0.77 3gobB1 ASN 63 H -0.05 0.20 0.06 -0.55 8.53 8.19 3gobB1 ASN 63 HA -0.11 0.04 0.32 -0.75 4.76 4.25 3gobB1 ASN 63 HB2 -0.16 0.23 -0.03 -0.04 2.88 2.88 3gobB1 ASN 63 HB3 -0.19 0.00 0.21 -0.04 2.79 2.77 3gobB1 ASN 63 HD21 -0.03 0.01 -0.07 -0.04 7.03 6.89 3gobB1 ASN 63 HD22 -0.02 0.08 -0.18 -0.04 7.74 7.57 3gobB1 GLY 64 H -0.09 0.07 -0.25 -0.55 8.43 7.62 3gobB1 GLY 64 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.75 3gobB1 GLY 64 HA3 -0.12 0.08 0.44 -0.51 4.01 3.91 3gobB1 HIS 65 H -0.13 0.33 -0.73 -0.55 8.41 7.33 3gobB1 HIS 65 HA 0.11 0.21 0.97 -0.75 4.63 5.17 3gobB1 HIS 65 HB2 0.04 0.09 0.01 -0.04 3.26 3.36 3gobB1 HIS 65 HB3 0.06 0.00 -0.14 -0.04 3.20 3.09 3gobB1 HIS 65 HD2 0.08 -0.01 -0.22 -0.04 6.97 6.77 3gobB1 HIS 65 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.63 3gobB1 LEU 66 H 0.18 0.36 0.16 -0.55 8.37 8.51 3gobB1 LEU 66 HA -0.09 0.09 0.36 -0.75 4.35 3.96 3gobB1 LEU 66 HB2 -0.53 -0.00 -0.07 -0.04 1.64 0.99 3gobB1 LEU 66 HB3 0.08 -0.05 0.05 -0.04 1.64 1.68 3gobB1 LEU 66 HG 0.00 -0.04 -0.37 -0.04 1.64 1.19 3gobB1 LEU 66 HD13 -0.21 0.06 -0.25 -0.04 0.93 0.49 3gobB1 LEU 66 HD23 -0.22 -0.01 -0.28 -0.04 0.89 0.34 3gobB1 GLN 67 H 0.03 0.62 0.29 -0.55 8.47 8.86 3gobB1 GLN 67 HA 0.12 0.25 0.88 -0.75 4.36 4.86 3gobB1 GLN 67 HB2 0.07 -0.03 -0.01 -0.04 2.15 2.14 3gobB1 GLN 67 HB3 0.05 0.04 0.14 -0.04 2.02 2.20 3gobB1 GLN 67 HG2 0.07 0.12 -0.42 -0.04 2.40 2.13 3gobB1 GLN 67 HG3 0.06 0.10 -0.15 -0.04 2.39 2.36 3gobB1 GLN 67 HE21 0.04 -0.05 -0.06 -0.04 6.97 6.85 3gobB1 GLN 67 HE22 0.05 0.08 -0.05 -0.04 7.69 7.73 3gobB1 CYS 68 H 0.21 0.73 0.19 -0.55 8.50 9.08 3gobB1 CYS 68 HA 0.15 0.13 0.44 -0.75 4.58 4.55 3gobB1 CYS 68 HB2 0.36 0.10 0.09 -0.04 2.97 3.48 3gobB1 CYS 68 HB3 0.24 -0.18 0.17 -0.04 2.97 3.16 3gobB1 PRO 69 HA 0.05 0.12 0.38 -0.51 4.44 4.49 3gobB1 PRO 69 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 3gobB1 PRO 69 HB3 0.02 0.18 -0.05 -0.04 2.02 2.12 3gobB1 PRO 69 HG2 0.03 -0.07 -0.09 -0.04 2.03 1.85 3gobB1 PRO 69 HG3 0.01 0.10 -0.13 -0.04 2.03 1.96 3gobB1 PRO 69 HD2 0.10 -0.05 0.02 -0.04 3.68 3.71 3gobB1 PRO 69 HD3 0.05 0.24 0.15 -0.04 3.65 4.05 3gobB1 TYR 70 H 0.19 -0.06 -0.45 -0.55 8.29 7.43 3gobB1 TYR 70 HA -0.14 0.21 0.59 -0.75 4.56 4.47 3gobB1 TYR 70 HB2 -0.02 -0.01 0.02 -0.04 3.06 3.00 3gobB1 TYR 70 HB3 0.01 -0.17 0.09 -0.04 2.98 2.87 3gobB1 TYR 70 HD2 -0.18 -0.01 -0.00 -0.04 7.15 6.91 3gobB1 TYR 70 HE2 -0.06 0.03 -0.03 -0.04 6.85 6.76 3gobB1 HIS 71 H 0.22 -0.03 0.00 -0.55 8.41 8.06 3gobB1 HIS 71 HA 0.11 0.33 0.93 -0.75 4.63 5.25 3gobB1 HIS 71 HB2 0.04 -0.08 0.04 -0.04 3.26 3.23 3gobB1 HIS 71 HB3 -0.02 0.04 0.14 -0.04 3.20 3.32 3gobB1 HIS 71 HD2 -0.17 0.04 -0.04 -0.04 6.97 6.75 3gobB1 HIS 71 HE1 -1.37 0.02 -0.07 -0.04 7.75 6.29 3gobB1 GLY 72 H 0.14 0.25 -0.17 -0.55 8.43 8.10 3gobB1 GLY 72 HA2 0.07 0.18 0.25 -0.51 4.01 4.00 3gobB1 GLY 72 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 3gobB1 LEU 73 H 0.11 -0.10 -0.11 -0.55 8.37 7.73 3gobB1 LEU 73 HA -0.20 0.25 0.64 -0.75 4.35 4.29 3gobB1 LEU 73 HB2 0.15 -0.15 0.12 -0.04 1.64 1.71 3gobB1 LEU 73 HB3 -0.43 0.11 0.07 -0.04 1.64 1.34 3gobB1 LEU 73 HG 0.03 -0.09 0.02 -0.04 1.64 1.55 3gobB1 LEU 73 HD13 0.09 -0.01 0.03 -0.04 0.93 1.00 3gobB1 LEU 73 HD23 -0.13 0.03 0.08 -0.04 0.89 0.83 3gobB1 GLU 74 H -0.34 0.48 0.39 -0.55 8.60 8.59 3gobB1 GLU 74 HA -0.03 0.34 1.00 -0.75 4.29 4.85 3gobB1 GLU 74 HB2 -0.01 -0.11 0.06 -0.04 2.09 1.98 3gobB1 GLU 74 HB3 0.08 0.01 -0.11 -0.04 1.99 1.92 3gobB1 GLU 74 HG2 0.08 0.01 -0.19 -0.04 2.34 2.20 3gobB1 GLU 74 HG3 0.03 0.19 -0.15 -0.04 2.34 2.38 3gobB1 PHE 75 H 0.22 0.62 0.23 -0.55 8.34 8.85 3gobB1 PHE 75 HA 0.00 0.24 1.15 -0.75 4.62 5.26 3gobB1 PHE 75 HB2 0.09 -0.02 -0.01 -0.04 3.15 3.16 3gobB1 PHE 75 HB3 0.07 0.01 -0.10 -0.04 3.06 3.00 3gobB1 PHE 75 HD2 0.05 0.16 -0.17 -0.04 7.28 7.28 3gobB1 PHE 75 HE2 0.06 0.22 -0.01 -0.04 7.38 7.61 3gobB1 PHE 75 HZ 0.08 -0.13 -0.01 -0.04 7.32 7.22 3gobB1 ASP 76 H 0.13 0.49 0.21 -0.55 8.40 8.68 3gobB1 ASP 76 HA 0.21 0.24 0.85 -0.75 4.63 5.18 3gobB1 ASP 76 HB2 0.11 -0.05 0.19 -0.04 2.71 2.91 3gobB1 ASP 76 HB3 -0.02 0.10 0.06 -0.04 2.70 2.79 3gobB1 GLY 77 H 0.15 0.19 0.16 -0.55 8.43 8.39 3gobB1 GLY 77 HA2 0.12 0.11 0.32 -0.51 4.01 4.05 3gobB1 GLY 77 HA3 0.06 0.07 0.32 -0.51 4.01 3.95 3gobB1 GLY 78 H 0.09 -0.03 -0.40 -0.55 8.43 7.54 3gobB1 GLY 78 HA2 0.05 0.23 0.67 -0.51 4.01 4.45 3gobB1 GLY 78 HA3 0.05 -0.02 0.29 -0.51 4.01 3.82 3gobB1 GLY 79 H 0.14 0.55 -0.33 -0.55 8.43 8.24 3gobB1 GLY 79 HA2 0.14 0.01 0.24 -0.51 4.01 3.89 3gobB1 GLY 79 HA3 0.08 0.42 0.55 -0.51 4.01 4.54 3gobB1 GLN 80 H 0.10 -0.08 -0.33 -0.55 8.47 7.62 3gobB1 GLN 80 HA 0.10 0.10 0.52 -0.75 4.36 4.33 3gobB1 GLN 80 HB2 0.04 0.05 0.01 -0.04 2.15 2.21 3gobB1 GLN 80 HB3 0.04 -0.14 0.03 -0.04 2.02 1.91 3gobB1 GLN 80 HG2 -0.00 0.12 -0.43 -0.04 2.40 2.05 3gobB1 GLN 80 HG3 0.02 0.02 -0.00 -0.04 2.39 2.39 3gobB1 GLN 80 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 3gobB1 GLN 80 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3gobB1 CYS 81 H 0.08 0.14 0.12 -0.55 8.50 8.29 3gobB1 CYS 81 HA -0.35 0.21 0.70 -0.75 4.58 4.39 3gobB1 CYS 81 HB2 -0.02 0.22 -0.07 -0.04 2.97 3.06 3gobB1 CYS 81 HB3 -0.05 -0.05 0.04 -0.04 2.97 2.88 3gobB1 VAL 82 H -0.23 0.59 0.31 -0.55 8.24 8.36 3gobB1 VAL 82 HA -0.09 0.17 0.80 -0.75 4.13 4.26 3gobB1 VAL 82 HB -0.24 -0.02 0.06 -0.04 2.12 1.88 3gobB1 VAL 82 HG13 -0.16 0.01 -0.14 -0.04 0.97 0.64 3gobB1 VAL 82 HG23 -0.59 0.02 -0.29 -0.04 0.95 0.05 3gobB1 HIS 83 H -0.16 0.23 0.02 -0.55 8.41 7.96 3gobB1 HIS 83 HA -0.10 0.12 0.52 -0.75 4.63 4.41 3gobB1 HIS 83 HB2 -0.07 0.13 -0.21 -0.04 3.26 3.07 3gobB1 HIS 83 HB3 -0.10 -0.07 0.01 -0.04 3.20 3.00 3gobB1 HIS 83 HD2 -0.07 0.03 -0.03 -0.04 6.97 6.85 3gobB1 HIS 83 HE1 -0.06 -0.01 -0.07 -0.04 7.75 7.57 3gobB1 ASN 84 H -0.12 0.32 0.01 -0.55 8.53 8.20 3gobB1 ASN 84 HA -0.31 0.15 0.84 -0.75 4.76 4.70 3gobB1 ASN 84 HB2 -0.13 0.00 -0.07 -0.04 2.88 2.64 3gobB1 ASN 84 HB3 -0.10 0.14 -0.08 -0.04 2.79 2.71 3gobB1 ASN 84 HD21 -0.05 -0.13 -0.02 -0.04 7.03 6.80 3gobB1 ASN 84 HD22 -0.06 0.75 0.02 -0.04 7.74 8.41 3gobB1 PRO 85 HA -0.26 0.11 0.45 -0.51 4.44 4.22 3gobB1 PRO 85 HB2 -0.36 -0.01 0.08 -0.04 2.28 1.95 3gobB1 PRO 85 HB3 -0.33 0.02 0.04 -0.04 2.02 1.71 3gobB1 PRO 85 HG2 -1.05 0.04 -0.05 -0.04 2.03 0.93 3gobB1 PRO 85 HG3 -0.34 0.10 -0.01 -0.04 2.03 1.74 3gobB1 PRO 85 HD2 -0.36 0.05 0.07 -0.04 3.68 3.40 3gobB1 PRO 85 HD3 -0.71 0.22 -0.12 -0.04 3.65 3.00 3gobB1 HIS 86 H -0.22 0.06 -0.57 -0.55 8.41 7.14 3gobB1 HIS 86 HA -0.07 0.22 0.96 -0.75 4.63 4.99 3gobB1 HIS 86 HB2 -0.14 -0.01 -0.01 -0.04 3.26 3.06 3gobB1 HIS 86 HB3 -0.10 -0.03 0.02 -0.04 3.20 3.05 3gobB1 HIS 86 HD2 -0.19 -0.05 -0.03 -0.04 6.97 6.66 3gobB1 HIS 86 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 3gobB1 GLY 87 H 0.05 0.14 0.15 -0.55 8.43 8.22 3gobB1 GLY 87 HA2 0.00 0.05 0.35 -0.51 4.01 3.91 3gobB1 GLY 87 HA3 -0.00 -0.02 0.44 -0.51 4.01 3.92 3gobB1 ASN 88 H -0.01 0.10 0.20 -0.55 8.53 8.27 3gobB1 ASN 88 HA -0.01 0.15 0.52 -0.75 4.76 4.67 3gobB1 ASN 88 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 3gobB1 ASN 88 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 3gobB1 ASN 88 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 3gobB1 ASN 88 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 3gobB1 GLY 89 H -0.02 0.43 -0.55 -0.55 8.43 7.74 3gobB1 GLY 89 HA2 -0.05 0.27 0.30 -0.51 4.01 4.02 3gobB1 GLY 89 HA3 -0.01 0.02 0.35 -0.51 4.01 3.85 3gobB1 ALA 90 H -0.02 -0.09 -0.27 -0.55 8.40 7.48 3gobB1 ALA 90 HA -0.02 0.08 0.38 -0.75 4.34 4.02 3gobB1 ALA 90 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.34 3gobB1 ARG 91 H -0.02 0.11 0.05 -0.55 8.46 8.05 3gobB1 ARG 91 HA -0.03 0.22 0.91 -0.75 4.34 4.69 3gobB1 ARG 91 HB2 -0.02 -0.04 0.15 -0.04 1.90 1.95 3gobB1 ARG 91 HB3 -0.03 0.05 0.03 -0.04 1.80 1.80 3gobB1 ARG 91 HG2 -0.06 0.01 -0.32 -0.04 1.67 1.25 3gobB1 ARG 91 HG3 -0.03 0.15 -0.21 -0.04 1.67 1.54 3gobB1 ARG 91 HD2 -0.07 0.05 -0.46 -0.04 3.22 2.70 3gobB1 ARG 91 HD3 -0.02 -0.10 -0.42 -0.04 3.22 2.64 3gobB1 PRO 92 HA 0.00 0.08 0.50 -0.51 4.44 4.51 3gobB1 PRO 92 HB2 0.01 -0.07 0.05 -0.04 2.28 2.23 3gobB1 PRO 92 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 3gobB1 PRO 92 HG2 0.00 -0.01 -0.02 -0.04 2.03 1.96 3gobB1 PRO 92 HG3 -0.01 0.07 -0.01 -0.04 2.03 2.05 3gobB1 PRO 92 HD2 -0.02 0.25 0.03 -0.04 3.68 3.90 3gobB1 PRO 92 HD3 -0.02 0.06 -0.23 -0.04 3.65 3.42 3gobB1 ALA 93 H 0.01 0.14 0.19 -0.55 8.40 8.20 3gobB1 ALA 93 HA 0.03 0.12 0.40 -0.75 4.34 4.13 3gobB1 ALA 93 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 3gobB1 SER 94 H 0.03 -0.01 -0.36 -0.55 8.46 7.58 3gobB1 SER 94 HA 0.05 0.11 0.38 -0.75 4.49 4.27 3gobB1 SER 94 HB2 0.05 0.08 0.08 -0.04 3.95 4.11 3gobB1 SER 94 HB3 0.03 -0.04 0.07 -0.04 3.93 3.95 3gobB1 LEU 95 H 0.05 0.49 -0.53 -0.55 8.37 7.84 3gobB1 LEU 95 HA 0.13 0.13 0.66 -0.75 4.35 4.52 3gobB1 LEU 95 HB2 0.03 0.12 -0.01 -0.04 1.64 1.73 3gobB1 LEU 95 HB3 0.06 -0.08 0.09 -0.04 1.64 1.66 3gobB1 LEU 95 HG 0.01 -0.04 -0.06 -0.04 1.64 1.50 3gobB1 LEU 95 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 3gobB1 LEU 95 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.73 3gobB1 ASN 96 H 0.09 0.42 -0.12 -0.55 8.53 8.38 3gobB1 ASN 96 HA 0.24 0.01 0.65 -0.75 4.76 4.91 3gobB1 ASN 96 HB2 0.07 0.03 0.08 -0.04 2.88 3.02 3gobB1 ASN 96 HB3 0.09 0.10 -0.00 -0.04 2.79 2.94 3gobB1 ASN 96 HD21 0.03 -0.10 0.09 -0.04 7.03 7.01 3gobB1 ASN 96 HD22 0.04 0.09 0.15 -0.04 7.74 7.97 3gobB1 VAL 97 H 0.16 0.63 0.35 -0.55 8.24 8.83 3gobB1 VAL 97 HA 0.01 0.17 0.96 -0.75 4.13 4.51 3gobB1 VAL 97 HB -0.40 -0.03 0.06 -0.04 2.12 1.70 3gobB1 VAL 97 HG13 -0.22 0.01 -0.01 -0.04 0.97 0.71 3gobB1 VAL 97 HG23 -0.10 0.04 0.11 -0.04 0.95 0.96 3gobB1 ARG 98 H -0.01 0.12 0.18 -0.55 8.46 8.20 3gobB1 ARG 98 HA -0.07 0.05 0.49 -0.75 4.34 4.05 3gobB1 ARG 98 HB2 -0.07 0.01 0.14 -0.04 1.90 1.94 3gobB1 ARG 98 HB3 -0.04 -0.07 0.17 -0.04 1.80 1.81 3gobB1 ARG 98 HG2 -0.74 0.04 -0.32 -0.04 1.67 0.61 3gobB1 ARG 98 HG3 -0.30 0.01 0.05 -0.04 1.67 1.39 3gobB1 ARG 98 HD2 -0.14 -0.04 0.01 -0.04 3.22 3.02 3gobB1 ARG 98 HD3 -0.13 -0.03 -0.02 -0.04 3.22 2.99 3gobB1 SER 99 H -0.12 0.18 0.26 -0.55 8.46 8.23 3gobB1 SER 99 HA 0.10 0.17 0.97 -0.75 4.49 4.97 3gobB1 SER 99 HB2 0.04 0.00 -0.45 -0.04 3.95 3.51 3gobB1 SER 99 HB3 0.00 -0.04 0.07 -0.04 3.93 3.91 3gobB1 PHE 100 H 0.34 0.72 0.32 -0.55 8.34 9.17 3gobB1 PHE 100 HA 0.07 0.22 0.98 -0.75 4.62 5.14 3gobB1 PHE 100 HB2 0.06 -0.07 -0.01 -0.04 3.15 3.09 3gobB1 PHE 100 HB3 0.09 0.10 -0.04 -0.04 3.06 3.17 3gobB1 PHE 100 HD2 0.04 0.13 -0.13 -0.04 7.28 7.27 3gobB1 PHE 100 HE2 0.00 0.02 -0.11 -0.04 7.38 7.25 3gobB1 PHE 100 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.17 3gobB1 PRO 101 HA 0.16 0.02 0.47 -0.51 4.44 4.58 3gobB1 PRO 101 HB2 0.08 -0.09 0.08 -0.04 2.28 2.31 3gobB1 PRO 101 HB3 0.13 0.02 0.08 -0.04 2.02 2.21 3gobB1 PRO 101 HG2 -0.12 0.00 0.15 -0.04 2.03 2.02 3gobB1 PRO 101 HG3 -0.01 0.04 0.13 -0.04 2.03 2.15 3gobB1 PRO 101 HD2 0.26 0.35 0.33 -0.04 3.68 4.58 3gobB1 PRO 101 HD3 0.05 0.20 0.33 -0.04 3.65 4.19 3gobB1 VAL 102 H 0.22 0.20 0.26 -0.55 8.24 8.37 3gobB1 VAL 102 HA 0.43 0.33 0.99 -0.75 4.13 5.12 3gobB1 VAL 102 HB 0.17 0.06 -0.20 -0.04 2.12 2.11 3gobB1 VAL 102 HG13 0.08 -0.01 0.01 -0.04 0.97 1.01 3gobB1 VAL 102 HG23 0.09 -0.01 -0.27 -0.04 0.95 0.72 3gobB1 VAL 103 H 0.26 0.68 0.22 -0.55 8.24 8.85 3gobB1 VAL 103 HA 0.03 0.16 0.93 -0.75 4.13 4.50 3gobB1 VAL 103 HB -0.28 -0.04 0.01 -0.04 2.12 1.78 3gobB1 VAL 103 HG13 -0.14 -0.01 -0.26 -0.04 0.97 0.52 3gobB1 VAL 103 HG23 -0.17 -0.00 -0.25 -0.04 0.95 0.49 3gobB1 GLU 104 H 0.02 0.19 0.13 -0.55 8.60 8.40 3gobB1 GLU 104 HA 0.04 0.28 0.97 -0.75 4.29 4.82 3gobB1 GLU 104 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 3gobB1 GLU 104 HB3 0.00 -0.01 0.20 -0.04 1.99 2.14 3gobB1 GLU 104 HG2 -0.01 -0.07 -0.18 -0.04 2.34 2.04 3gobB1 GLU 104 HG3 -0.03 0.05 -0.07 -0.04 2.34 2.25 3gobB1 ARG 105 H 0.13 0.68 0.28 -0.55 8.46 9.00 3gobB1 ARG 105 HA 0.03 0.06 0.66 -0.75 4.34 4.34 3gobB1 ARG 105 HB2 -0.02 0.07 -0.31 -0.04 1.90 1.60 3gobB1 ARG 105 HB3 0.09 0.04 -0.13 -0.04 1.80 1.77 3gobB1 ARG 105 HG2 0.04 -0.02 -0.24 -0.04 1.67 1.40 3gobB1 ARG 105 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 3gobB1 ARG 105 HD2 -0.21 0.07 -0.14 -0.04 3.22 2.90 3gobB1 ARG 105 HD3 -0.10 -0.02 -0.09 -0.04 3.22 2.96 3gobB1 ASP 106 H 0.04 0.17 0.08 -0.55 8.40 8.14 3gobB1 ASP 106 HA 0.05 0.03 0.21 -0.75 4.63 4.16 3gobB1 ASP 106 HB2 0.23 0.22 -0.14 -0.04 2.71 2.98 3gobB1 ASP 106 HB3 0.17 0.15 0.03 -0.04 2.70 3.01 3gobB1 ALA 107 H 0.01 0.03 -0.26 -0.55 8.40 7.63 3gobB1 ALA 107 HA -0.04 -0.02 0.20 -0.75 4.34 3.73 3gobB1 ALA 107 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 3gobB1 LEU 108 H -0.05 0.17 -0.30 -0.55 8.37 7.65 3gobB1 LEU 108 HA -0.33 0.13 0.74 -0.75 4.35 4.14 3gobB1 LEU 108 HB2 -0.19 0.19 -0.03 -0.04 1.64 1.57 3gobB1 LEU 108 HB3 -0.94 -0.06 -0.08 -0.04 1.64 0.51 3gobB1 LEU 108 HG -0.17 0.24 -0.41 -0.04 1.64 1.26 3gobB1 LEU 108 HD13 -0.45 -0.03 -0.12 -0.04 0.93 0.29 3gobB1 LEU 108 HD23 -0.43 0.00 0.00 -0.04 0.89 0.43 3gobB1 ILE 109 H -0.46 0.48 0.19 -0.55 8.25 7.92 3gobB1 ILE 109 HA -0.09 0.15 0.89 -0.75 4.18 4.37 3gobB1 ILE 109 HB -0.23 -0.09 0.14 -0.04 1.89 1.66 3gobB1 ILE 109 HG12 -0.17 -0.02 -0.48 -0.04 1.49 0.78 3gobB1 ILE 109 HG13 -0.11 0.02 -0.37 -0.04 1.21 0.71 3gobB1 ILE 109 HG23 -0.05 0.01 -0.27 -0.04 0.93 0.58 3gobB1 ILE 109 HD13 -0.06 0.02 -0.23 -0.04 0.88 0.56 3gobB1 TRP 110 H 0.19 0.71 0.24 -0.55 7.97 8.57 3gobB1 TRP 110 HA 0.06 0.21 0.75 -0.75 4.62 4.89 3gobB1 TRP 110 HB2 -0.13 0.03 0.11 -0.04 3.23 3.20 3gobB1 TRP 110 HB3 0.20 -0.01 -0.11 -0.04 3.23 3.27 3gobB1 TRP 110 HD1 -0.15 0.05 -0.06 -0.04 7.22 7.03 3gobB1 TRP 110 HE1 -0.12 0.07 -0.14 -0.04 10.20 9.97 3gobB1 TRP 110 HE3 0.17 -0.02 -0.54 -0.04 7.59 7.15 3gobB1 TRP 110 HZ2 -0.19 -0.01 -0.16 -0.04 7.44 7.04 3gobB1 TRP 110 HZ3 -0.01 0.17 -0.16 -0.04 7.13 7.09 3gobB1 TRP 110 HH2 -0.06 -0.04 -0.07 -0.04 7.19 6.99 3gobB1 ILE 111 H 0.53 0.72 0.40 -0.55 8.25 9.35 3gobB1 ILE 111 HA 0.51 0.32 0.98 -0.75 4.18 5.25 3gobB1 ILE 111 HB 0.12 -0.01 -0.03 -0.04 1.89 1.94 3gobB1 ILE 111 HG12 0.18 0.12 -0.21 -0.04 1.49 1.54 3gobB1 ILE 111 HG13 0.09 -0.11 -0.52 -0.04 1.21 0.62 3gobB1 ILE 111 HG23 0.09 0.02 -0.27 -0.04 0.93 0.72 3gobB1 ILE 111 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 3gobB1 TRP 112 H 0.30 0.56 0.14 -0.55 7.97 8.43 3gobB1 TRP 112 HA -0.26 0.31 0.88 -0.75 4.62 4.79 3gobB1 TRP 112 HB2 -1.73 -0.07 -0.09 -0.04 3.23 1.30 3gobB1 TRP 112 HB3 -0.41 0.03 0.18 -0.04 3.23 2.99 3gobB1 TRP 112 HD1 -0.14 0.15 -0.49 -0.04 7.22 6.70 3gobB1 TRP 112 HE1 -0.12 0.12 -0.45 -0.04 10.20 9.71 3gobB1 TRP 112 HE3 -2.56 0.03 -0.32 -0.04 7.59 4.69 3gobB1 TRP 112 HZ2 -0.10 -0.02 -0.27 -0.04 7.44 7.02 3gobB1 TRP 112 HZ3 -0.33 0.04 -0.13 -0.04 7.13 6.67 3gobB1 TRP 112 HH2 -0.09 0.10 -0.21 -0.04 7.19 6.95 3gobB1 PRO 113 HA 0.36 0.13 0.59 -0.51 4.44 5.01 3gobB1 PRO 113 HB2 -0.10 0.02 0.03 -0.04 2.28 2.19 3gobB1 PRO 113 HB3 -0.15 -0.01 -0.02 -0.04 2.02 1.80 3gobB1 PRO 113 HG2 -0.22 0.11 0.11 -0.04 2.03 1.99 3gobB1 PRO 113 HG3 -0.29 -0.04 0.00 -0.04 2.03 1.66 3gobB1 PRO 113 HD2 -0.29 0.38 0.41 -0.04 3.68 4.14 3gobB1 PRO 113 HD3 0.05 0.15 -0.03 -0.04 3.65 3.77 3gobB1 GLY 114 H -0.60 0.07 -0.27 -0.55 8.43 7.08 3gobB1 GLY 114 HA2 0.00 0.17 0.55 -0.51 4.01 4.22 3gobB1 GLY 114 HA3 -0.15 -0.13 0.02 -0.51 4.01 3.24 3gobB1 ASP 115 H 0.18 0.06 0.01 -0.55 8.40 8.11 3gobB1 ASP 115 HA 0.11 0.15 0.43 -0.75 4.63 4.57 3gobB1 ASP 115 HB2 0.12 0.05 0.13 -0.04 2.71 2.97 3gobB1 ASP 115 HB3 0.22 -0.05 0.14 -0.04 2.70 2.96 3gobB1 PRO 116 HA -0.12 0.08 0.42 -0.51 4.44 4.31 3gobB1 PRO 116 HB2 -0.06 0.00 0.07 -0.04 2.28 2.25 3gobB1 PRO 116 HB3 -0.03 0.16 0.19 -0.04 2.02 2.30 3gobB1 PRO 116 HG2 -0.03 -0.07 0.09 -0.04 2.03 1.98 3gobB1 PRO 116 HG3 -0.05 0.08 0.12 -0.04 2.03 2.14 3gobB1 PRO 116 HD2 0.03 -0.02 0.26 -0.04 3.68 3.91 3gobB1 PRO 116 HD3 0.03 0.39 0.29 -0.04 3.65 4.33 3gobB1 ALA 117 H -0.02 0.09 -0.29 -0.55 8.40 7.63 3gobB1 ALA 117 HA -0.09 0.13 0.47 -0.75 4.34 4.10 3gobB1 ALA 117 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.38 3gobB1 LEU 118 H -0.09 0.34 -0.42 -0.55 8.37 7.65 3gobB1 LEU 118 HA -0.12 0.18 0.69 -0.75 4.35 4.34 3gobB1 LEU 118 HB2 0.25 0.09 -0.03 -0.04 1.64 1.92 3gobB1 LEU 118 HB3 0.13 -0.03 0.03 -0.04 1.64 1.73 3gobB1 LEU 118 HG 0.05 -0.10 -0.13 -0.04 1.64 1.42 3gobB1 LEU 118 HD13 0.13 -0.01 -0.01 -0.04 0.93 0.99 3gobB1 LEU 118 HD23 0.02 0.03 -0.11 -0.04 0.89 0.78 3gobB1 ALA 119 H -0.79 0.21 -0.34 -0.55 8.40 6.94 3gobB1 ALA 119 HA -3.87 -0.05 0.27 -0.75 4.34 -0.06 3gobB1 ALA 119 HB3 -0.90 0.02 0.04 -0.04 1.41 0.53 3gobB1 ASP 120 H -0.90 0.12 0.09 -0.55 8.40 7.17 3gobB1 ASP 120 HA -0.08 0.22 0.85 -0.75 4.63 4.86 3gobB1 ASP 120 HB2 -0.07 0.19 0.01 -0.04 2.71 2.79 3gobB1 ASP 120 HB3 0.08 -0.03 0.18 -0.04 2.70 2.89 3gobB1 PRO 121 HA -0.15 0.08 0.35 -0.51 4.44 4.22 3gobB1 PRO 121 HB2 -0.16 0.04 -0.04 -0.04 2.28 2.07 3gobB1 PRO 121 HB3 -0.09 0.06 0.01 -0.04 2.02 1.95 3gobB1 PRO 121 HG2 -0.03 -0.01 0.00 -0.04 2.03 1.96 3gobB1 PRO 121 HG3 -0.02 0.08 0.00 -0.04 2.03 2.05 3gobB1 PRO 121 HD2 -0.00 0.16 0.16 -0.04 3.68 3.96 3gobB1 PRO 121 HD3 0.10 0.21 -0.11 -0.04 3.65 3.81 3gobB1 GLY 122 H 0.01 0.12 -0.40 -0.55 8.43 7.61 3gobB1 GLY 122 HA2 -0.07 0.06 0.30 -0.51 4.01 3.79 3gobB1 GLY 122 HA3 -0.02 0.01 0.23 -0.51 4.01 3.72 3gobB1 ALA 123 H 0.12 0.37 -0.68 -0.55 8.40 7.65 3gobB1 ALA 123 HA -0.01 0.14 0.67 -0.75 4.34 4.39 3gobB1 ALA 123 HB3 0.29 0.00 0.08 -0.04 1.41 1.74 3gobB1 ILE 124 H -0.37 0.69 -0.15 -0.55 8.25 7.86 3gobB1 ILE 124 HA -0.83 0.05 0.44 -0.75 4.18 3.09 3gobB1 ILE 124 HB -0.65 -0.00 0.08 -0.04 1.89 1.28 3gobB1 ILE 124 HG12 -1.90 -0.02 -0.08 -0.04 1.49 -0.55 3gobB1 ILE 124 HG13 -1.46 -0.02 0.03 -0.04 1.21 -0.28 3gobB1 ILE 124 HG23 -1.44 0.03 -0.19 -0.04 0.93 -0.70 3gobB1 ILE 124 HD13 -1.14 -0.01 -0.09 -0.04 0.88 -0.41 3gobB1 PRO 125 HA -0.15 0.02 0.33 -0.51 4.44 4.14 3gobB1 PRO 125 HB2 0.45 -0.04 -0.13 -0.04 2.28 2.52 3gobB1 PRO 125 HB3 0.11 0.00 -0.00 -0.04 2.02 2.09 3gobB1 PRO 125 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 3gobB1 PRO 125 HG3 -0.15 0.08 0.09 -0.04 2.03 2.01 3gobB1 PRO 125 HD2 -1.68 0.00 0.12 -0.04 3.68 2.09 3gobB1 PRO 125 HD3 -0.57 0.29 0.35 -0.04 3.65 3.68 3gobB1 ASP 126 H -0.12 0.14 0.09 -0.55 8.40 7.95 3gobB1 ASP 126 HA -0.02 0.14 0.73 -0.75 4.63 4.73 3gobB1 ASP 126 HB2 -0.09 0.11 0.05 -0.04 2.71 2.73 3gobB1 ASP 126 HB3 -0.13 0.01 0.16 -0.04 2.70 2.70 3gobB1 PHE 127 H 0.22 0.27 0.00 -0.55 8.34 8.28 3gobB1 PHE 127 HA 0.02 0.19 0.75 -0.75 4.62 4.83 3gobB1 PHE 127 HB2 0.14 0.10 -0.02 -0.04 3.15 3.33 3gobB1 PHE 127 HB3 0.06 -0.01 0.14 -0.04 3.06 3.20 3gobB1 PHE 127 HD2 0.14 0.01 -0.33 -0.04 7.28 7.06 3gobB1 PHE 127 HE2 0.17 0.04 -0.16 -0.04 7.38 7.39 3gobB1 PHE 127 HZ 0.16 -0.04 -0.43 -0.04 7.32 6.98 3gobB1 GLY 128 H -0.01 0.18 -0.20 -0.55 8.43 7.86 3gobB1 GLY 128 HA2 0.03 0.05 0.31 -0.51 4.01 3.89 3gobB1 GLY 128 HA3 -0.01 0.09 0.25 -0.51 4.01 3.83 3gobB1 CYS 129 H -0.08 0.12 -0.39 -0.55 8.50 7.61 3gobB1 CYS 129 HA -0.23 0.04 0.32 -0.75 4.58 3.96 3gobB1 CYS 129 HB2 -0.79 0.06 0.02 -0.04 2.97 2.23 3gobB1 CYS 129 HB3 -0.34 -0.01 0.02 -0.04 2.97 2.60 3gobB1 ARG 130 H 0.03 0.48 -0.42 -0.55 8.46 8.00 3gobB1 ARG 130 HA 0.01 0.04 0.35 -0.75 4.34 3.99 3gobB1 ARG 130 HB2 0.07 0.12 0.00 -0.04 1.90 2.05 3gobB1 ARG 130 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.75 3gobB1 ARG 130 HG2 0.06 -0.07 -0.06 -0.04 1.67 1.56 3gobB1 ARG 130 HG3 0.15 -0.11 -0.02 -0.04 1.67 1.65 3gobB1 ARG 130 HD2 0.08 -0.12 -0.05 -0.04 3.22 3.09 3gobB1 ARG 130 HD3 0.13 0.06 0.04 -0.04 3.22 3.41 3gobB1 VAL 131 H 0.02 0.45 -0.28 -0.55 8.24 7.88 3gobB1 VAL 131 HA 0.02 0.24 0.84 -0.75 4.13 4.48 3gobB1 VAL 131 HB 0.01 -0.01 0.14 -0.04 2.12 2.22 3gobB1 VAL 131 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.67 3gobB1 VAL 131 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.87 3gobB1 ASP 132 H 0.03 0.25 -0.19 -0.55 8.40 7.93 3gobB1 ASP 132 HA 0.05 0.10 0.60 -0.75 4.63 4.62 3gobB1 ASP 132 HB2 0.04 0.01 0.01 -0.04 2.71 2.73 3gobB1 ASP 132 HB3 0.15 0.10 0.17 -0.04 2.70 3.09 3gobB1 PRO 133 HA 0.03 0.15 0.37 -0.51 4.44 4.49 3gobB1 PRO 133 HB2 0.01 0.00 0.04 -0.04 2.28 2.30 3gobB1 PRO 133 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 3gobB1 PRO 133 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 3gobB1 PRO 133 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 3gobB1 PRO 133 HD2 0.05 0.01 0.27 -0.04 3.68 3.96 3gobB1 PRO 133 HD3 0.03 0.26 0.29 -0.04 3.65 4.19 3gobB1 ALA 134 H 0.11 -0.01 -0.57 -0.55 8.40 7.37 3gobB1 ALA 134 HA -0.03 0.09 0.56 -0.75 4.34 4.20 3gobB1 ALA 134 HB3 0.01 -0.02 0.04 -0.04 1.41 1.39 3gobB1 TYR 135 H 0.19 0.61 -0.18 -0.55 8.29 8.36 3gobB1 TYR 135 HA -0.06 0.34 1.08 -0.75 4.56 5.16 3gobB1 TYR 135 HB2 0.00 0.15 0.08 -0.04 3.06 3.25 3gobB1 TYR 135 HB3 -0.02 -0.11 -0.10 -0.04 2.98 2.71 3gobB1 TYR 135 HD2 0.00 -0.02 -0.34 -0.04 7.15 6.75 3gobB1 TYR 135 HE2 0.12 -0.05 -0.10 -0.04 6.85 6.77 3gobB1 ARG 136 H 0.01 0.40 0.22 -0.55 8.46 8.53 3gobB1 ARG 136 HA -0.00 0.18 0.88 -0.75 4.34 4.64 3gobB1 ARG 136 HB2 -0.07 0.04 0.01 -0.04 1.90 1.83 3gobB1 ARG 136 HB3 -0.13 -0.09 0.13 -0.04 1.80 1.66 3gobB1 ARG 136 HG2 -0.08 0.05 -0.00 -0.04 1.67 1.60 3gobB1 ARG 136 HG3 -0.07 -0.08 -0.23 -0.04 1.67 1.24 3gobB1 ARG 136 HD2 -0.02 -0.00 0.07 -0.04 3.22 3.23 3gobB1 ARG 136 HD3 -0.03 0.04 0.06 -0.04 3.22 3.25 3gobB1 THR 137 H 0.01 0.23 0.17 -0.55 8.28 8.15 3gobB1 THR 137 HA 0.01 0.45 1.38 -0.75 4.39 5.48 3gobB1 THR 137 HB 0.01 0.05 0.14 -0.04 4.32 4.49 3gobB1 THR 137 HG23 0.01 -0.03 -0.20 -0.04 1.22 0.96 3gobB1 VAL 138 H 0.02 0.59 0.47 -0.55 8.24 8.77 3gobB1 VAL 138 HA 0.01 0.17 0.86 -0.75 4.13 4.41 3gobB1 VAL 138 HB 0.03 -0.00 0.12 -0.04 2.12 2.23 3gobB1 VAL 138 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 3gobB1 VAL 138 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 3gobB1 GLY 139 H 0.00 0.30 0.26 -0.55 8.43 8.44 3gobB1 GLY 139 HA2 0.10 -0.01 0.46 -0.51 4.01 4.04 3gobB1 GLY 139 HA3 -0.07 0.17 0.63 -0.51 4.01 4.23 3gobB1 GLY 140 H -0.90 0.67 0.37 -0.55 8.43 8.02 3gobB1 GLY 140 HA2 -0.22 0.08 0.56 -0.51 4.01 3.92 3gobB1 GLY 140 HA3 -0.33 0.03 0.39 -0.51 4.01 3.58 3gobB1 TYR 141 H -0.07 0.20 0.24 -0.55 8.29 8.11 3gobB1 TYR 141 HA -0.37 0.30 1.14 -0.75 4.56 4.87 3gobB1 TYR 141 HB2 -0.10 -0.02 -0.01 -0.04 3.06 2.89 3gobB1 TYR 141 HB3 -0.09 -0.03 0.11 -0.04 2.98 2.94 3gobB1 TYR 141 HD2 -0.50 -0.01 -0.12 -0.04 7.15 6.47 3gobB1 TYR 141 HE2 -0.09 -0.02 -0.06 -0.04 6.85 6.64 3gobB1 GLY 142 H -0.91 0.58 0.40 -0.55 8.43 7.95 3gobB1 GLY 142 HA2 -0.28 0.13 0.82 -0.51 4.01 4.17 3gobB1 GLY 142 HA3 -0.15 0.01 0.31 -0.51 4.01 3.67 3gobB1 HIS 143 H -0.08 0.22 0.21 -0.55 8.41 8.21 3gobB1 HIS 143 HA -0.16 0.23 1.06 -0.75 4.63 5.00 3gobB1 HIS 143 HB2 0.15 0.01 0.06 -0.04 3.26 3.44 3gobB1 HIS 143 HB3 0.01 -0.02 0.16 -0.04 3.20 3.31 3gobB1 HIS 143 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 3gobB1 HIS 143 HE1 -0.02 -0.03 -0.11 -0.04 7.75 7.55 3gobB1 VAL 144 H -0.54 0.65 0.33 -0.55 8.24 8.12 3gobB1 VAL 144 HA -0.13 0.20 0.98 -0.75 4.13 4.43 3gobB1 VAL 144 HB -0.13 -0.02 -0.04 -0.04 2.12 1.89 3gobB1 VAL 144 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.65 3gobB1 VAL 144 HG23 0.01 0.02 -0.35 -0.04 0.95 0.59 3gobB1 ASP 145 H -0.07 0.20 0.09 -0.55 8.40 8.07 3gobB1 ASP 145 HA -0.08 0.11 0.81 -0.75 4.63 4.72 3gobB1 ASP 145 HB2 -0.00 -0.02 0.22 -0.04 2.71 2.87 3gobB1 ASP 145 HB3 0.01 0.05 0.25 -0.04 2.70 2.96 3gobB1 CYS 146 H -0.08 0.40 -0.22 -0.55 8.50 8.05 3gobB1 CYS 146 HA -0.02 0.16 0.63 -0.75 4.58 4.59 3gobB1 CYS 146 HB2 -0.03 0.01 -0.02 -0.04 2.97 2.89 3gobB1 CYS 146 HB3 -0.04 0.00 -0.50 -0.04 2.97 2.39 3gobB1 ASN 147 H 0.00 0.14 0.10 -0.55 8.53 8.22 3gobB1 ASN 147 HA 0.12 0.21 0.41 -0.75 4.76 4.75 3gobB1 ASN 147 HB2 0.03 0.18 0.23 -0.04 2.88 3.27 3gobB1 ASN 147 HB3 -0.01 -0.10 0.14 -0.04 2.79 2.78 3gobB1 ASN 147 HD21 0.12 0.01 0.09 -0.04 7.03 7.22 3gobB1 ASN 147 HD22 0.07 0.30 0.21 -0.04 7.74 8.28 3gobB1 TYR 148 H 0.43 0.26 0.12 -0.55 8.29 8.55 3gobB1 TYR 148 HA -0.02 0.08 0.19 -0.75 4.56 4.05 3gobB1 TYR 148 HB2 0.06 0.02 -0.03 -0.04 3.06 3.07 3gobB1 TYR 148 HB3 0.04 0.05 0.05 -0.04 2.98 3.07 3gobB1 TYR 148 HD2 0.16 -0.00 -0.02 -0.04 7.15 7.24 3gobB1 TYR 148 HE2 0.23 0.09 -0.05 -0.04 6.85 7.08 3gobB1 LYS 149 H -0.41 0.14 -0.35 -0.55 8.42 7.25 3gobB1 LYS 149 HA -0.39 0.10 0.39 -0.75 4.32 3.66 3gobB1 LYS 149 HB2 -0.24 0.02 0.01 -0.04 1.87 1.62 3gobB1 LYS 149 HB3 -0.22 0.03 0.01 -0.04 1.79 1.57 3gobB1 LYS 149 HG2 -0.57 0.04 -0.01 -0.04 1.46 0.87 3gobB1 LYS 149 HG3 -1.02 -0.03 -0.00 -0.04 1.46 0.36 3gobB1 LYS 149 HD2 -0.14 0.00 -0.01 -0.04 1.69 1.50 3gobB1 LYS 149 HD3 -0.10 0.04 -0.04 -0.04 1.68 1.54 3gobB1 LYS 149 HE2 -0.06 0.01 0.01 -0.04 2.99 2.90 3gobB1 LYS 149 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 3gobB1 LEU 150 H -0.10 0.47 -0.35 -0.55 8.37 7.84 3gobB1 LEU 150 HA -0.08 0.07 0.39 -0.75 4.35 3.97 3gobB1 LEU 150 HB2 -0.06 0.15 0.01 -0.04 1.64 1.71 3gobB1 LEU 150 HB3 -0.06 -0.02 -0.03 -0.04 1.64 1.49 3gobB1 LEU 150 HG -0.05 -0.04 0.01 -0.04 1.64 1.52 3gobB1 LEU 150 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 3gobB1 LEU 150 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 3gobB1 LEU 151 H -0.07 0.30 -0.27 -0.55 8.37 7.78 3gobB1 LEU 151 HA -0.10 0.05 0.46 -0.75 4.35 4.01 3gobB1 LEU 151 HB2 -0.09 0.11 -0.00 -0.04 1.64 1.62 3gobB1 LEU 151 HB3 -0.22 0.02 -0.13 -0.04 1.64 1.26 3gobB1 LEU 151 HG -0.09 -0.03 -0.19 -0.04 1.64 1.29 3gobB1 LEU 151 HD13 -0.26 0.01 -0.20 -0.04 0.93 0.44 3gobB1 LEU 151 HD23 -0.12 -0.00 -0.13 -0.04 0.89 0.60 3gobB1 VAL 152 H -0.06 0.36 -0.27 -0.55 8.24 7.72 3gobB1 VAL 152 HA 0.06 0.07 0.38 -0.75 4.13 3.89 3gobB1 VAL 152 HB -0.09 0.07 0.11 -0.04 2.12 2.17 3gobB1 VAL 152 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 3gobB1 VAL 152 HG23 0.14 0.07 -0.03 -0.04 0.95 1.09 3gobB1 ASP 153 H -0.08 0.55 -0.21 -0.55 8.40 8.11 3gobB1 ASP 153 HA -0.07 -0.02 0.27 -0.75 4.63 4.06 3gobB1 ASP 153 HB2 -0.08 0.16 0.10 -0.04 2.71 2.85 3gobB1 ASP 153 HB3 -0.07 -0.07 -0.09 -0.04 2.70 2.44 3gobB1 ASN 154 H -0.09 0.39 -0.39 -0.55 8.53 7.90 3gobB1 ASN 154 HA -0.22 -0.02 0.32 -0.75 4.76 4.09 3gobB1 ASN 154 HB2 -0.15 0.06 0.09 -0.04 2.88 2.84 3gobB1 ASN 154 HB3 -0.11 0.12 0.13 -0.04 2.79 2.89 3gobB1 ASN 154 HD21 -0.48 -0.06 -0.05 -0.04 7.03 6.41 3gobB1 ASN 154 HD22 -0.32 -0.00 -0.01 -0.04 7.74 7.36 3gobB1 LEU 155 H -0.02 0.64 -0.17 -0.55 8.37 8.27 3gobB1 LEU 155 HA 0.11 0.00 0.26 -0.75 4.35 3.97 3gobB1 LEU 155 HB2 0.09 0.10 0.03 -0.04 1.64 1.83 3gobB1 LEU 155 HB3 0.11 -0.05 -0.05 -0.04 1.64 1.61 3gobB1 LEU 155 HG -0.01 0.05 -0.00 -0.04 1.64 1.64 3gobB1 LEU 155 HD13 0.07 -0.00 -0.14 -0.04 0.93 0.82 3gobB1 LEU 155 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.71 3gobB1 MET 156 H 0.03 0.52 -0.42 -0.55 8.47 8.05 3gobB1 MET 156 HA 0.10 0.07 0.46 -0.75 4.52 4.39 3gobB1 MET 156 HB2 -0.01 0.10 0.00 -0.04 2.15 2.20 3gobB1 MET 156 HB3 0.01 -0.21 -0.07 -0.04 2.03 1.72 3gobB1 MET 156 HG2 0.04 0.20 -0.09 -0.04 2.63 2.74 3gobB1 MET 156 HG3 -0.09 -0.06 -0.15 -0.04 2.56 2.21 3gobB1 MET 156 HE3 0.21 0.04 -0.34 -0.04 2.10 1.96 3gobB1 ASP 157 H 0.09 0.51 -0.73 -0.55 8.40 7.72 3gobB1 ASP 157 HA 0.11 0.10 0.83 -0.75 4.63 4.92 3gobB1 ASP 157 HB2 0.05 0.01 -0.00 -0.04 2.71 2.72 3gobB1 ASP 157 HB3 0.04 0.19 0.19 -0.04 2.70 3.08 3gobB1 LEU 158 H 0.15 0.27 -0.18 -0.55 8.37 8.06 3gobB1 LEU 158 HA 0.22 0.14 0.46 -0.75 4.35 4.41 3gobB1 LEU 158 HB2 0.13 0.02 0.03 -0.04 1.64 1.78 3gobB1 LEU 158 HB3 0.11 -0.05 0.07 -0.04 1.64 1.73 3gobB1 LEU 158 HG 0.15 0.04 -0.05 -0.04 1.64 1.74 3gobB1 LEU 158 HD13 0.15 0.07 -0.18 -0.04 0.93 0.93 3gobB1 LEU 158 HD23 0.17 -0.01 -0.04 -0.04 0.89 0.97 3gobB1 GLY 159 H 0.18 0.06 -0.55 -0.55 8.43 7.57 3gobB1 GLY 159 HA2 0.20 0.08 0.32 -0.51 4.01 4.10 3gobB1 GLY 159 HA3 0.24 0.04 0.22 -0.51 4.01 4.00 3gobB1 HIS 160 H 0.33 0.45 -0.23 -0.55 8.41 8.41 3gobB1 HIS 160 HA 0.13 0.01 0.30 -0.75 4.63 4.32 3gobB1 HIS 160 HB2 -0.00 -0.07 0.08 -0.04 3.26 3.23 3gobB1 HIS 160 HB3 0.04 0.07 0.11 -0.04 3.20 3.37 3gobB1 HIS 160 HD2 -0.21 -0.11 -0.19 -0.04 6.97 6.41 3gobB1 HIS 160 HE1 0.13 0.03 -0.15 -0.04 7.75 7.72 3gobB1 ALA 161 H -0.35 0.46 -0.65 -0.55 8.40 7.32 3gobB1 ALA 161 HA -0.10 -0.10 0.29 -0.75 4.34 3.67 3gobB1 ALA 161 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 3gobB1 GLN 162 H -0.19 0.58 -0.26 -0.55 8.47 8.05 3gobB1 GLN 162 HA -0.38 0.02 0.17 -0.75 4.36 3.41 3gobB1 GLN 162 HB2 -0.63 0.20 0.09 -0.04 2.15 1.77 3gobB1 GLN 162 HB3 -1.41 -0.02 -0.08 -0.04 2.02 0.46 3gobB1 GLN 162 HG2 -0.72 0.04 0.04 -0.04 2.40 1.72 3gobB1 GLN 162 HG3 -2.88 -0.02 0.04 -0.04 2.39 -0.52 3gobB1 GLN 162 HE21 -0.27 0.10 0.21 -0.04 6.97 6.97 3gobB1 GLN 162 HE22 -0.74 -0.01 0.09 -0.04 7.69 6.98 3gobB1 TYR 163 H -0.02 0.37 -0.37 -0.55 8.29 7.72 3gobB1 TYR 163 HA -0.09 0.19 0.95 -0.75 4.56 4.85 3gobB1 TYR 163 HB2 -0.06 -0.01 0.11 -0.04 3.06 3.06 3gobB1 TYR 163 HB3 -0.06 0.02 0.00 -0.04 2.98 2.90 3gobB1 TYR 163 HD2 -0.07 0.02 -0.05 -0.04 7.15 7.01 3gobB1 TYR 163 HE2 -0.05 0.00 -0.07 -0.04 6.85 6.70 3gobB1 VAL 164 H 0.02 0.47 0.18 -0.55 8.24 8.37 3gobB1 VAL 164 HA -0.07 0.09 0.42 -0.75 4.13 3.82 3gobB1 VAL 164 HB -0.35 -0.01 -0.07 -0.04 2.12 1.66 3gobB1 VAL 164 HG13 -0.27 0.01 -0.21 -0.04 0.97 0.45 3gobB1 VAL 164 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 3gobB1 HIS 165 H -0.19 0.26 -0.15 -0.55 8.41 7.78 3gobB1 HIS 165 HA -0.05 0.18 0.76 -0.75 4.63 4.76 3gobB1 HIS 165 HB2 0.12 0.09 0.13 -0.04 3.26 3.55 3gobB1 HIS 165 HB3 0.11 -0.07 0.13 -0.04 3.20 3.34 3gobB1 HIS 165 HD2 -0.09 -0.02 -0.06 -0.04 6.97 6.76 3gobB1 HIS 165 HE1 -0.08 0.19 -0.03 -0.04 7.75 7.78 3gobB1 ARG 166 H -0.03 0.43 -0.78 -0.55 8.46 7.53 3gobB1 ARG 166 HA -0.09 0.13 0.25 -0.75 4.34 3.87 3gobB1 ARG 166 HB2 -0.04 0.46 0.15 -0.04 1.90 2.43 3gobB1 ARG 166 HB3 -0.02 -0.13 0.08 -0.04 1.80 1.69 3gobB1 ARG 166 HG2 -0.06 -0.07 -0.09 -0.04 1.67 1.41 3gobB1 ARG 166 HG3 -0.14 0.13 0.14 -0.04 1.67 1.76 3gobB1 ARG 166 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 3gobB1 ARG 166 HD3 -0.04 -0.04 0.04 -0.04 3.22 3.14 3gobB1 ALA 167 H 0.01 0.17 -0.13 -0.55 8.40 7.90 3gobB1 ALA 167 HA 0.00 0.08 0.37 -0.75 4.34 4.04 3gobB1 ALA 167 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3gobB1 ASN 168 H 0.11 0.39 -0.47 -0.55 8.53 8.01 3gobB1 ASN 168 HA 0.07 0.16 1.02 -0.75 4.76 5.26 3gobB1 ASN 168 HB2 0.46 0.05 0.01 -0.04 2.88 3.36 3gobB1 ASN 168 HB3 0.42 -0.07 0.01 -0.04 2.79 3.11 3gobB1 ASN 168 HD21 0.13 0.03 -0.10 -0.04 7.03 7.05 3gobB1 ASN 168 HD22 0.20 -0.02 -0.06 -0.04 7.74 7.82 3gobB1 ALA 169 H 0.10 0.62 0.19 -0.55 8.40 8.77 3gobB1 ALA 169 HA -0.06 0.10 0.98 -0.75 4.34 4.60 3gobB1 ALA 169 HB3 0.10 0.04 -0.10 -0.04 1.41 1.41 3gobB1 GLN 170 H -0.05 0.39 0.10 -0.55 8.47 8.36 3gobB1 GLN 170 HA -0.21 -0.00 0.41 -0.75 4.36 3.80 3gobB1 GLN 170 HB2 -0.12 0.15 0.22 -0.04 2.15 2.37 3gobB1 GLN 170 HB3 -0.08 -0.06 0.06 -0.04 2.02 1.89 3gobB1 GLN 170 HG2 -0.12 -0.06 -0.18 -0.04 2.40 2.00 3gobB1 GLN 170 HG3 -0.23 0.04 0.10 -0.04 2.39 2.26 3gobB1 GLN 170 HE21 -0.08 -0.03 -0.01 -0.04 6.97 6.81 3gobB1 GLN 170 HE22 -0.18 0.06 0.04 -0.04 7.69 7.57 3gobB1 THR 171 H -0.18 0.20 0.23 -0.55 8.28 7.98 3gobB1 THR 171 HA -0.07 0.22 0.83 -0.75 4.39 4.61 3gobB1 THR 171 HB -0.02 -0.05 0.03 -0.04 4.32 4.24 3gobB1 THR 171 HG23 -0.04 -0.12 -0.08 -0.04 1.22 0.94 3gobB1 ASP 172 H -0.04 0.26 0.13 -0.55 8.40 8.21 3gobB1 ASP 172 HA -0.00 0.14 0.57 -0.75 4.63 4.58 3gobB1 ASP 172 HB2 -0.01 0.04 0.10 -0.04 2.71 2.80 3gobB1 ASP 172 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 3gobB1 ALA 173 H -0.01 0.10 -0.20 -0.55 8.40 7.74 3gobB1 ALA 173 HA -0.00 0.20 0.64 -0.75 4.34 4.43 3gobB1 ALA 173 HB3 -0.04 0.03 0.01 -0.04 1.41 1.36 3gobB1 PHE 174 H 0.15 0.26 -0.62 -0.55 8.34 7.57 3gobB1 PHE 174 HA -0.04 0.05 0.31 -0.75 4.62 4.19 3gobB1 PHE 174 HB2 -0.06 0.14 0.13 -0.04 3.15 3.31 3gobB1 PHE 174 HB3 -0.03 -0.01 0.09 -0.04 3.06 3.07 3gobB1 PHE 174 HD2 0.00 0.01 -0.01 -0.04 7.28 7.24 3gobB1 PHE 174 HE2 0.12 -0.02 -0.02 -0.04 7.38 7.42 3gobB1 PHE 174 HZ 0.15 -0.05 -0.04 -0.04 7.32 7.34 3gobB1 ASP 175 H 0.05 0.17 -0.13 -0.55 8.40 7.94 3gobB1 ASP 175 HA -0.25 0.04 0.38 -0.75 4.63 4.04 3gobB1 ASP 175 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.75 3gobB1 ASP 175 HB3 -0.02 0.04 0.02 -0.04 2.70 2.71 3gobB1 ARG 176 H -0.06 0.35 -0.88 -0.55 8.46 7.32 3gobB1 ARG 176 HA -0.06 0.16 0.86 -0.75 4.34 4.55 3gobB1 ARG 176 HB2 -0.04 0.17 0.11 -0.04 1.90 2.09 3gobB1 ARG 176 HB3 -0.04 -0.05 0.19 -0.04 1.80 1.86 3gobB1 ARG 176 HG2 -0.03 0.02 -0.09 -0.04 1.67 1.52 3gobB1 ARG 176 HG3 -0.03 -0.11 -0.16 -0.04 1.67 1.34 3gobB1 ARG 176 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3gobB1 ARG 176 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 3gobB1 LEU 177 H -0.16 0.29 -0.14 -0.55 8.37 7.81 3gobB1 LEU 177 HA -0.06 0.31 0.58 -0.75 4.35 4.43 3gobB1 LEU 177 HB2 -0.17 -0.05 0.08 -0.04 1.64 1.45 3gobB1 LEU 177 HB3 -0.05 -0.14 0.01 -0.04 1.64 1.42 3gobB1 LEU 177 HG -0.32 0.64 0.27 -0.04 1.64 2.18 3gobB1 LEU 177 HD13 0.06 -0.05 -0.02 -0.04 0.93 0.87 3gobB1 LEU 177 HD23 0.05 -0.03 -0.11 -0.04 0.89 0.76 3gobB1 GLU 178 H -0.01 0.19 0.28 -0.55 8.60 8.51 3gobB1 GLU 178 HA -0.00 0.17 0.88 -0.75 4.29 4.58 3gobB1 GLU 178 HB2 0.03 -0.09 0.26 -0.04 2.09 2.26 3gobB1 GLU 178 HB3 0.03 -0.02 0.07 -0.04 1.99 2.02 3gobB1 GLU 178 HG2 -0.01 0.06 -0.08 -0.04 2.34 2.27 3gobB1 GLU 178 HG3 -0.02 0.21 -0.11 -0.04 2.34 2.38 3gobB1 ARG 179 H 0.01 0.20 0.10 -0.55 8.46 8.21 3gobB1 ARG 179 HA 0.06 0.35 1.16 -0.75 4.34 5.16 3gobB1 ARG 179 HB2 0.05 0.06 0.13 -0.04 1.90 2.10 3gobB1 ARG 179 HB3 0.04 -0.09 0.09 -0.04 1.80 1.80 3gobB1 ARG 179 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.66 3gobB1 ARG 179 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 3gobB1 ARG 179 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 3gobB1 ARG 179 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.19 3gobB1 GLU 180 H 0.06 0.35 0.38 -0.55 8.60 8.84 3gobB1 GLU 180 HA 0.03 0.18 0.86 -0.75 4.29 4.60 3gobB1 GLU 180 HB2 0.05 -0.04 -0.00 -0.04 2.09 2.05 3gobB1 GLU 180 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 3gobB1 GLU 180 HG2 0.04 -0.03 -0.46 -0.04 2.34 1.85 3gobB1 GLU 180 HG3 0.04 0.00 -0.11 -0.04 2.34 2.23 3gobB1 VAL 181 H 0.03 0.23 0.17 -0.55 8.24 8.13 3gobB1 VAL 181 HA 0.05 0.35 1.24 -0.75 4.13 5.01 3gobB1 VAL 181 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 3gobB1 VAL 181 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 3gobB1 VAL 181 HG23 0.03 -0.03 -0.16 -0.04 0.95 0.75 3gobB1 ILE 182 H 0.05 0.57 0.31 -0.55 8.25 8.62 3gobB1 ILE 182 HA 0.03 0.14 0.93 -0.75 4.18 4.52 3gobB1 ILE 182 HB 0.04 -0.05 0.17 -0.04 1.89 2.01 3gobB1 ILE 182 HG12 0.02 0.04 -0.08 -0.04 1.49 1.44 3gobB1 ILE 182 HG13 0.03 -0.09 -0.16 -0.04 1.21 0.95 3gobB1 ILE 182 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 3gobB1 ILE 182 HD13 0.01 0.00 -0.06 -0.04 0.88 0.80 3gobB1 VAL 183 H 0.03 0.18 0.23 -0.55 8.24 8.14 3gobB1 VAL 183 HA 0.07 0.16 1.01 -0.75 4.13 4.62 3gobB1 VAL 183 HB 0.03 -0.01 0.11 -0.04 2.12 2.21 3gobB1 VAL 183 HG13 0.05 0.01 0.01 -0.04 0.97 1.00 3gobB1 VAL 183 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 3gobB1 GLY 184 H 0.09 0.45 0.35 -0.55 8.43 8.77 3gobB1 GLY 184 HA2 0.04 0.11 0.65 -0.51 4.01 4.30 3gobB1 GLY 184 HA3 0.05 0.04 0.30 -0.51 4.01 3.89 3gobB1 ASP 185 H 0.03 0.16 0.14 -0.55 8.40 8.19 3gobB1 ASP 185 HA 0.06 0.04 0.56 -0.75 4.63 4.54 3gobB1 ASP 185 HB2 0.02 -0.01 0.16 -0.04 2.71 2.84 3gobB1 ASP 185 HB3 0.02 0.03 0.19 -0.04 2.70 2.90 3gobB1 GLY 186 H 0.10 0.18 0.29 -0.55 8.43 8.45 3gobB1 GLY 186 HA2 0.12 -0.01 0.37 -0.51 4.01 3.98 3gobB1 GLY 186 HA3 0.02 0.07 0.42 -0.51 4.01 4.00 3gobB1 GLU 187 H 0.14 0.25 -0.54 -0.55 8.60 7.91 3gobB1 GLU 187 HA 0.10 0.30 0.80 -0.75 4.29 4.74 3gobB1 GLU 187 HB2 -0.02 0.11 -0.17 -0.04 2.09 1.96 3gobB1 GLU 187 HB3 0.04 -0.09 -0.17 -0.04 1.99 1.73 3gobB1 GLU 187 HG2 0.07 -0.07 -0.32 -0.04 2.34 1.99 3gobB1 GLU 187 HG3 0.04 0.14 0.05 -0.04 2.34 2.53 3gobB1 ILE 188 H 0.41 0.54 0.33 -0.55 8.25 8.98 3gobB1 ILE 188 HA 0.16 0.27 1.05 -0.75 4.18 4.89 3gobB1 ILE 188 HB 0.31 -0.03 0.04 -0.04 1.89 2.17 3gobB1 ILE 188 HG12 0.13 0.01 0.01 -0.04 1.49 1.59 3gobB1 ILE 188 HG13 0.37 -0.08 -0.50 -0.04 1.21 0.96 3gobB1 ILE 188 HG23 0.06 -0.00 -0.14 -0.04 0.93 0.81 3gobB1 ILE 188 HD13 -0.14 -0.01 -0.20 -0.04 0.88 0.50 3gobB1 GLN 189 H 0.09 0.62 0.36 -0.55 8.47 9.00 3gobB1 GLN 189 HA 0.13 0.36 1.24 -0.75 4.36 5.33 3gobB1 GLN 189 HB2 0.06 -0.06 0.14 -0.04 2.15 2.24 3gobB1 GLN 189 HB3 0.06 -0.01 0.01 -0.04 2.02 2.05 3gobB1 GLN 189 HG2 0.08 0.07 0.02 -0.04 2.40 2.53 3gobB1 GLN 189 HG3 0.06 -0.02 -0.28 -0.04 2.39 2.11 3gobB1 GLN 189 HE21 -0.03 -0.00 -0.08 -0.04 6.97 6.81 3gobB1 GLN 189 HE22 0.00 0.00 -0.11 -0.04 7.69 7.54 3gobB1 ALA 190 H 0.11 0.64 0.40 -0.55 8.40 9.00 3gobB1 ALA 190 HA 0.07 0.22 1.15 -0.75 4.34 5.03 3gobB1 ALA 190 HB3 0.08 -0.01 0.14 -0.04 1.41 1.59 3gobB1 LEU 191 H 0.08 0.67 0.41 -0.55 8.37 8.98 3gobB1 LEU 191 HA 0.13 0.11 1.02 -0.75 4.35 4.86 3gobB1 LEU 191 HB2 0.09 -0.07 0.13 -0.04 1.64 1.75 3gobB1 LEU 191 HB3 0.13 0.04 0.06 -0.04 1.64 1.82 3gobB1 LEU 191 HG 0.06 -0.02 -0.16 -0.04 1.64 1.49 3gobB1 LEU 191 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 3gobB1 LEU 191 HD23 0.06 0.02 -0.11 -0.04 0.89 0.81 3gobB1 MET 192 H 0.19 0.19 0.11 -0.55 8.47 8.41 3gobB1 MET 192 HA 0.09 0.16 0.77 -0.75 4.52 4.78 3gobB1 MET 192 HB2 0.13 0.11 0.11 -0.04 2.15 2.47 3gobB1 MET 192 HB3 0.09 -0.02 -0.07 -0.04 2.03 1.98 3gobB1 MET 192 HG2 0.09 -0.02 -0.05 -0.04 2.63 2.61 3gobB1 MET 192 HG3 0.11 0.01 -0.41 -0.04 2.56 2.23 3gobB1 MET 192 HE3 0.15 0.00 -0.15 -0.04 2.10 2.05 3gobB1 LYS 193 H 0.05 0.16 0.15 -0.55 8.42 8.23 3gobB1 LYS 193 HA -0.10 0.31 1.15 -0.75 4.32 4.93 3gobB1 LYS 193 HB2 0.05 0.01 0.23 -0.04 1.87 2.11 3gobB1 LYS 193 HB3 -0.07 0.03 0.00 -0.04 1.79 1.71 3gobB1 LYS 193 HG2 0.51 0.06 -0.00 -0.04 1.46 1.98 3gobB1 LYS 193 HG3 0.26 -0.05 -0.18 -0.04 1.46 1.46 3gobB1 LYS 193 HD2 0.19 0.00 -0.02 -0.04 1.69 1.82 3gobB1 LYS 193 HD3 0.30 0.03 -0.03 -0.04 1.68 1.93 3gobB1 LYS 193 HE2 0.87 -0.01 -0.05 -0.04 2.99 3.76 3gobB1 LYS 193 HE3 0.27 -0.03 -0.06 -0.04 2.99 3.14 3gobB1 ILE 194 H -0.28 0.69 0.17 -0.55 8.25 8.28 3gobB1 ILE 194 HA -0.08 0.23 0.74 -0.75 4.18 4.31 3gobB1 ILE 194 HB -0.17 -0.08 0.16 -0.04 1.89 1.76 3gobB1 ILE 194 HG12 0.01 0.03 -0.23 -0.04 1.49 1.26 3gobB1 ILE 194 HG13 -0.06 -0.01 -0.23 -0.04 1.21 0.87 3gobB1 ILE 194 HG23 -0.04 0.03 -0.21 -0.04 0.93 0.67 3gobB1 ILE 194 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 3gobB1 PRO 195 HA -0.17 -0.03 0.47 -0.51 4.44 4.20 3gobB1 PRO 195 HB2 -0.06 0.01 -0.04 -0.04 2.28 2.15 3gobB1 PRO 195 HB3 -0.06 0.01 0.08 -0.04 2.02 2.00 3gobB1 PRO 195 HG2 -0.06 -0.07 0.06 -0.04 2.03 1.92 3gobB1 PRO 195 HG3 -0.05 0.22 0.14 -0.04 2.03 2.30 3gobB1 PRO 195 HD2 -0.07 0.04 0.10 -0.04 3.68 3.71 3gobB1 PRO 195 HD3 -0.08 0.26 0.04 -0.04 3.65 3.83 3gobB1 GLY 196 H -0.11 0.09 0.10 -0.55 8.43 7.96 3gobB1 GLY 196 HA2 -0.09 0.12 0.17 -0.51 4.01 3.70 3gobB1 GLY 196 HA3 -0.06 -0.07 0.33 -0.51 4.01 3.70 3gobB1 GLY 197 H -0.10 0.55 0.15 -0.55 8.43 8.48 3gobB1 GLY 197 HA2 -0.05 0.15 0.95 -0.51 4.01 4.55 3gobB1 GLY 197 HA3 -0.06 -0.07 0.31 -0.51 4.01 3.68 3gobB1 THR 198 H -0.04 0.03 0.10 -0.55 8.28 7.82 3gobB1 THR 198 HA -0.05 0.14 0.38 -0.75 4.39 4.11 3gobB1 THR 198 HB -0.04 -0.14 0.08 -0.04 4.32 4.18 3gobB1 THR 198 HG23 -0.04 0.06 -0.18 -0.04 1.22 1.03 3gobB1 PRO 199 HA -0.10 -0.04 0.31 -0.51 4.44 4.10 3gobB1 PRO 199 HB2 -0.08 -0.00 -0.26 -0.04 2.28 1.89 3gobB1 PRO 199 HB3 -0.08 0.08 -0.01 -0.04 2.02 1.97 3gobB1 PRO 199 HG2 -0.05 -0.07 -0.02 -0.04 2.03 1.84 3gobB1 PRO 199 HG3 -0.05 0.35 0.15 -0.04 2.03 2.45 3gobB1 PRO 199 HD2 -0.04 -0.05 0.10 -0.04 3.68 3.64 3gobB1 PRO 199 HD3 -0.05 0.41 0.15 -0.04 3.65 4.12 3gobB1 SER 200 H -0.13 0.05 0.10 -0.55 8.46 7.93 3gobB1 SER 200 HA -0.08 0.21 0.38 -0.75 4.49 4.24 3gobB1 SER 200 HB2 -0.12 0.13 0.00 -0.04 3.95 3.92 3gobB1 SER 200 HB3 -0.18 -0.21 0.08 -0.04 3.93 3.58 3gobB1 VAL 201 H -0.06 0.24 0.06 -0.55 8.24 7.93 3gobB1 VAL 201 HA -0.04 0.07 0.35 -0.75 4.13 3.76 3gobB1 VAL 201 HB -0.01 0.01 0.22 -0.04 2.12 2.30 3gobB1 VAL 201 HG13 0.01 0.00 -0.06 -0.04 0.97 0.89 3gobB1 VAL 201 HG23 -0.02 0.04 0.07 -0.04 0.95 1.00 3gobB1 LEU 202 H -0.12 0.52 -0.03 -0.55 8.37 8.19 3gobB1 LEU 202 HA -0.11 0.06 0.44 -0.75 4.35 3.98 3gobB1 LEU 202 HB2 -0.20 0.05 0.10 -0.04 1.64 1.55 3gobB1 LEU 202 HB3 -0.46 -0.00 0.06 -0.04 1.64 1.20 3gobB1 LEU 202 HG -1.00 -0.01 -0.21 -0.04 1.64 0.37 3gobB1 LEU 202 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 3gobB1 LEU 202 HD23 -1.40 -0.00 -0.07 -0.04 0.89 -0.63 3gobB1 MET 203 H -0.31 0.10 -0.24 -0.55 8.47 7.48 3gobB1 MET 203 HA -0.60 0.06 0.33 -0.75 4.52 3.56 3gobB1 MET 203 HB2 -0.19 -0.04 0.01 -0.04 2.15 1.89 3gobB1 MET 203 HB3 -0.19 0.06 -0.01 -0.04 2.03 1.85 3gobB1 MET 203 HG2 -0.33 -0.04 0.01 -0.04 2.63 2.23 3gobB1 MET 203 HG3 -0.21 0.02 -0.00 -0.04 2.56 2.33 3gobB1 MET 203 HE3 -1.08 -0.00 -0.22 -0.04 2.10 0.76 3gobB1 ALA 204 H -0.13 0.53 -0.65 -0.55 8.40 7.60 3gobB1 ALA 204 HA -0.05 0.06 0.29 -0.75 4.34 3.88 3gobB1 ALA 204 HB3 -0.04 0.08 -0.04 -0.04 1.41 1.38 3gobB1 LYS 205 H -0.02 0.45 -0.12 -0.55 8.42 8.17 3gobB1 LYS 205 HA 0.06 -0.06 0.42 -0.75 4.32 3.98 3gobB1 LYS 205 HB2 0.17 0.15 0.14 -0.04 1.87 2.30 3gobB1 LYS 205 HB3 0.14 -0.06 0.05 -0.04 1.79 1.88 3gobB1 LYS 205 HG2 0.05 -0.07 0.04 -0.04 1.46 1.44 3gobB1 LYS 205 HG3 0.02 0.40 0.19 -0.04 1.46 2.03 3gobB1 LYS 205 HD2 0.09 -0.02 0.01 -0.04 1.69 1.72 3gobB1 LYS 205 HD3 0.09 -0.04 0.01 -0.04 1.68 1.70 3gobB1 LYS 205 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 3gobB1 LYS 205 HE3 0.04 0.02 -0.09 -0.04 2.99 2.92 3gobB1 PHE 206 H 0.20 0.42 -0.25 -0.55 8.34 8.15 3gobB1 PHE 206 HA -0.09 -0.01 0.36 -0.75 4.62 4.13 3gobB1 PHE 206 HB2 -0.21 0.14 0.06 -0.04 3.15 3.10 3gobB1 PHE 206 HB3 -0.58 -0.01 -0.03 -0.04 3.06 2.40 3gobB1 PHE 206 HD2 -0.08 -0.03 -0.09 -0.04 7.28 7.05 3gobB1 PHE 206 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.24 3gobB1 PHE 206 HZ -0.13 -0.03 -0.08 -0.04 7.32 7.04 3gobB1 LEU 207 H 0.02 0.27 -0.73 -0.55 8.37 7.38 3gobB1 LEU 207 HA -0.07 0.11 0.73 -0.75 4.35 4.37 3gobB1 LEU 207 HB2 -0.03 -0.00 0.10 -0.04 1.64 1.66 3gobB1 LEU 207 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.67 3gobB1 LEU 207 HG -0.06 0.06 -0.09 -0.04 1.64 1.52 3gobB1 LEU 207 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 3gobB1 LEU 207 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.75 3gobB1 ARG 208 H 0.02 0.44 -0.50 -0.55 8.46 7.87 3gobB1 ARG 208 HA 0.03 -0.03 0.33 -0.75 4.34 3.91 3gobB1 ARG 208 HB2 0.01 0.10 -0.12 -0.04 1.90 1.85 3gobB1 ARG 208 HB3 0.01 -0.05 0.12 -0.04 1.80 1.84 3gobB1 ARG 208 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 3gobB1 ARG 208 HG3 0.02 0.05 -0.13 -0.04 1.67 1.56 3gobB1 ARG 208 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 3gobB1 ARG 208 HD3 0.02 -0.03 0.00 -0.04 3.22 3.16 3gobB1 GLY 209 H 0.01 0.20 -0.26 -0.55 8.43 7.83 3gobB1 GLY 209 HA2 -0.00 -0.10 0.18 -0.51 4.01 3.57 3gobB1 GLY 209 HA3 0.00 -0.03 0.31 -0.51 4.01 3.78 3gobB1 ALA 210 H -0.02 0.11 -0.15 -0.55 8.40 7.80 3gobB1 ALA 210 HA -0.01 0.15 0.83 -0.75 4.34 4.55 3gobB1 ALA 210 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 3gobB1 ASN 211 H -0.02 0.18 -0.09 -0.55 8.53 8.06 3gobB1 ASN 211 HA -0.03 0.12 0.61 -0.75 4.76 4.70 3gobB1 ASN 211 HB2 -0.02 -0.00 0.16 -0.04 2.88 2.98 3gobB1 ASN 211 HB3 -0.02 -0.01 0.04 -0.04 2.79 2.76 3gobB1 ASN 211 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 3gobB1 ASN 211 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 3gobB1 THR 212 H -0.03 0.51 0.21 -0.55 8.28 8.42 3gobB1 THR 212 HA -0.02 0.11 0.70 -0.75 4.39 4.42 3gobB1 THR 212 HB -0.02 0.04 -0.05 -0.04 4.32 4.24 3gobB1 THR 212 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.18 3gobB1 PRO 213 HA -0.04 0.08 0.21 -0.51 4.44 4.18 3gobB1 PRO 213 HB2 -0.02 -0.06 0.07 -0.04 2.28 2.22 3gobB1 PRO 213 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.02 3gobB1 PRO 213 HG2 -0.02 0.01 0.06 -0.04 2.03 2.05 3gobB1 PRO 213 HG3 -0.02 0.04 0.02 -0.04 2.03 2.03 3gobB1 PRO 213 HD2 -0.02 0.08 0.17 -0.04 3.68 3.87 3gobB1 PRO 213 HD3 -0.02 0.13 0.15 -0.04 3.65 3.88 3gobB1 VAL 214 H -0.07 0.47 0.26 -0.55 8.24 8.36 3gobB1 VAL 214 HA -0.05 0.02 0.68 -0.75 4.13 4.02 3gobB1 VAL 214 HB -0.05 0.23 -0.22 -0.04 2.12 2.03 3gobB1 VAL 214 HG13 -0.10 0.02 -0.25 -0.04 0.97 0.59 3gobB1 VAL 214 HG23 -0.04 -0.01 -0.30 -0.04 0.95 0.56 3gobB1 ASP 215 H -0.14 0.74 0.28 -0.55 8.40 8.73 3gobB1 ASP 215 HA -0.34 0.15 0.96 -0.75 4.63 4.64 3gobB1 ASP 215 HB2 -0.36 0.16 0.15 -0.04 2.71 2.62 3gobB1 ASP 215 HB3 -0.85 -0.05 -0.01 -0.04 2.70 1.75 3gobB1 ALA 216 H -0.54 0.64 0.29 -0.55 8.40 8.24 3gobB1 ALA 216 HA -0.37 0.29 1.17 -0.75 4.34 4.68 3gobB1 ALA 216 HB3 -0.19 -0.02 0.05 -0.04 1.41 1.21 3gobB1 TRP 217 H 0.12 0.79 0.44 -0.55 7.97 8.76 3gobB1 TRP 217 HA 0.06 0.28 1.09 -0.75 4.62 5.30 3gobB1 TRP 217 HB2 0.07 -0.08 0.11 -0.04 3.23 3.29 3gobB1 TRP 217 HB3 0.22 -0.02 0.08 -0.04 3.23 3.47 3gobB1 TRP 217 HD1 0.09 0.02 0.02 -0.04 7.22 7.31 3gobB1 TRP 217 HE1 0.05 -0.02 -0.07 -0.04 10.20 10.13 3gobB1 TRP 217 HE3 0.03 -0.08 -0.39 -0.04 7.59 7.11 3gobB1 TRP 217 HZ2 0.04 0.02 -0.10 -0.04 7.44 7.36 3gobB1 TRP 217 HZ3 0.04 -0.02 -0.26 -0.04 7.13 6.85 3gobB1 TRP 217 HH2 0.04 0.28 -0.21 -0.04 7.19 7.26 3gobB1 ASN 218 H 0.25 0.44 0.20 -0.55 8.53 8.87 3gobB1 ASN 218 HA 0.16 0.29 0.96 -0.75 4.76 5.41 3gobB1 ASN 218 HB2 0.11 -0.07 0.14 -0.04 2.88 3.01 3gobB1 ASN 218 HB3 0.10 0.00 0.13 -0.04 2.79 2.99 3gobB1 ASN 218 HD21 -0.03 0.00 -0.14 -0.04 7.03 6.82 3gobB1 ASN 218 HD22 0.04 -0.04 -0.16 -0.04 7.74 7.54 3gobB1 ASP 219 H 0.34 0.48 0.30 -0.55 8.40 8.97 3gobB1 ASP 219 HA 0.18 0.25 1.08 -0.75 4.63 5.39 3gobB1 ASP 219 HB2 0.26 -0.01 0.10 -0.04 2.71 3.02 3gobB1 ASP 219 HB3 0.13 0.02 0.13 -0.04 2.70 2.94 3gobB1 ILE 220 H 0.14 0.44 0.38 -0.55 8.25 8.66 3gobB1 ILE 220 HA 0.19 0.17 0.81 -0.75 4.18 4.59 3gobB1 ILE 220 HB 0.18 0.04 -0.18 -0.04 1.89 1.89 3gobB1 ILE 220 HG12 0.22 0.01 -0.26 -0.04 1.49 1.42 3gobB1 ILE 220 HG13 0.23 -0.01 -0.21 -0.04 1.21 1.18 3gobB1 ILE 220 HG23 0.15 0.02 0.00 -0.04 0.93 1.07 3gobB1 ILE 220 HD13 0.19 0.03 -0.16 -0.04 0.88 0.90 3gobB1 ARG 221 H 0.16 0.64 0.33 -0.55 8.46 9.04 3gobB1 ARG 221 HA 0.15 0.22 1.14 -0.75 4.34 5.09 3gobB1 ARG 221 HB2 0.04 -0.05 0.02 -0.04 1.90 1.87 3gobB1 ARG 221 HB3 0.03 0.03 0.21 -0.04 1.80 2.03 3gobB1 ARG 221 HG2 0.03 0.08 -0.23 -0.04 1.67 1.50 3gobB1 ARG 221 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.60 3gobB1 ARG 221 HD2 -0.08 -0.00 -0.07 -0.04 3.22 3.03 3gobB1 ARG 221 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.04 3gobB1 TRP 222 H 0.31 0.69 0.42 -0.55 7.97 8.84 3gobB1 TRP 222 HA 0.13 0.25 1.03 -0.75 4.62 5.28 3gobB1 TRP 222 HB2 0.09 -0.02 -0.08 -0.04 3.23 3.19 3gobB1 TRP 222 HB3 0.07 -0.05 0.12 -0.04 3.23 3.33 3gobB1 TRP 222 HD1 0.12 -0.03 -0.16 -0.04 7.22 7.11 3gobB1 TRP 222 HE1 0.12 0.50 -0.21 -0.04 10.20 10.56 3gobB1 TRP 222 HE3 0.05 -0.15 -0.16 -0.04 7.59 7.29 3gobB1 TRP 222 HZ2 0.08 -0.07 -0.01 -0.04 7.44 7.40 3gobB1 TRP 222 HZ3 0.04 -0.05 -0.27 -0.04 7.13 6.81 3gobB1 TRP 222 HH2 0.05 -0.01 -0.10 -0.04 7.19 7.09 3gobB1 ASN 223 H -0.53 0.69 0.33 -0.55 8.53 8.48 3gobB1 ASN 223 HA -0.66 0.25 1.12 -0.75 4.76 4.71 3gobB1 ASN 223 HB2 -0.16 0.04 0.13 -0.04 2.88 2.85 3gobB1 ASN 223 HB3 -0.27 0.07 0.09 -0.04 2.79 2.64 3gobB1 ASN 223 HD21 -0.14 -0.04 -0.07 -0.04 7.03 6.74 3gobB1 ASN 223 HD22 -0.10 0.03 -0.10 -0.04 7.74 7.53 3gobB1 LYS 224 H -0.66 0.39 0.23 -0.55 8.42 7.82 3gobB1 LYS 224 HA -0.54 -0.12 0.37 -0.75 4.32 3.27 3gobB1 LYS 224 HB2 -0.16 0.05 0.24 -0.04 1.87 1.95 3gobB1 LYS 224 HB3 -0.15 0.06 0.18 -0.04 1.79 1.84 3gobB1 LYS 224 HG2 -0.02 0.02 -0.13 -0.04 1.46 1.29 3gobB1 LYS 224 HG3 0.05 -0.07 0.04 -0.04 1.46 1.45 3gobB1 LYS 224 HD2 0.03 -0.03 0.07 -0.04 1.69 1.72 3gobB1 LYS 224 HD3 0.04 0.03 0.06 -0.04 1.68 1.77 3gobB1 LYS 224 HE2 0.05 0.09 0.04 -0.04 2.99 3.13 3gobB1 LYS 224 HE3 0.08 -0.05 0.03 -0.04 2.99 3.01 3gobB1 VAL 225 H 0.44 0.06 0.08 -0.55 8.24 8.26 3gobB1 VAL 225 HA 0.41 -0.05 0.40 -0.75 4.13 4.14 3gobB1 VAL 225 HB -0.12 0.31 0.61 -0.04 2.12 2.87 3gobB1 VAL 225 HG13 0.10 0.00 -0.00 -0.04 0.97 1.03 3gobB1 VAL 225 HG23 0.00 -0.03 -0.16 -0.04 0.95 0.72 3gobB1 SER 226 H 0.10 0.28 0.17 -0.55 8.46 8.47 3gobB1 SER 226 HA 0.57 0.13 0.74 -0.75 4.49 5.17 3gobB1 SER 226 HB2 0.42 -0.11 0.23 -0.04 3.95 4.45 3gobB1 SER 226 HB3 0.61 -0.00 -0.17 -0.04 3.93 4.32 3gobB1 ALA 227 H -0.01 0.46 0.11 -0.55 8.40 8.41 3gobB1 ALA 227 HA 0.27 0.10 1.05 -0.75 4.34 5.01 3gobB1 ALA 227 HB3 0.35 0.02 0.07 -0.04 1.41 1.80 3gobB1 MET 228 H 0.38 0.49 0.29 -0.55 8.47 9.09 3gobB1 MET 228 HA 0.29 0.33 1.25 -0.75 4.52 5.63 3gobB1 MET 228 HB2 0.37 0.13 0.13 -0.04 2.15 2.73 3gobB1 MET 228 HB3 0.32 -0.05 -0.01 -0.04 2.03 2.25 3gobB1 MET 228 HG2 0.44 -0.01 -0.15 -0.04 2.63 2.87 3gobB1 MET 228 HG3 0.47 -0.09 -0.50 -0.04 2.56 2.41 3gobB1 MET 228 HE3 0.30 0.02 -0.15 -0.04 2.10 2.24 3gobB1 LEU 229 H 0.21 0.54 0.35 -0.55 8.37 8.92 3gobB1 LEU 229 HA 0.35 0.38 1.00 -0.75 4.35 5.32 3gobB1 LEU 229 HB2 -0.28 0.00 -0.12 -0.04 1.64 1.21 3gobB1 LEU 229 HB3 -0.08 -0.06 0.15 -0.04 1.64 1.60 3gobB1 LEU 229 HG 0.08 0.08 -0.20 -0.04 1.64 1.56 3gobB1 LEU 229 HD13 0.19 0.03 -0.28 -0.04 0.93 0.83 3gobB1 LEU 229 HD23 -0.24 -0.02 -0.04 -0.04 0.89 0.55 3gobB1 ASN 230 H 0.36 0.57 0.34 -0.55 8.53 9.26 3gobB1 ASN 230 HA 0.23 0.14 1.14 -0.75 4.76 5.53 3gobB1 ASN 230 HB2 0.22 0.17 0.24 -0.04 2.88 3.47 3gobB1 ASN 230 HB3 0.27 -0.01 0.10 -0.04 2.79 3.10 3gobB1 ASN 230 HD21 0.39 -0.04 -0.04 -0.04 7.03 7.30 3gobB1 ASN 230 HD22 0.18 0.04 -0.02 -0.04 7.74 7.90 3gobB1 PHE 231 H 0.29 0.75 0.29 -0.55 8.34 9.12 3gobB1 PHE 231 HA 0.15 0.23 0.92 -0.75 4.62 5.16 3gobB1 PHE 231 HB2 0.05 0.06 -0.19 -0.04 3.15 3.02 3gobB1 PHE 231 HB3 0.08 -0.17 0.14 -0.04 3.06 3.07 3gobB1 PHE 231 HD2 0.02 -0.05 -0.09 -0.04 7.28 7.12 3gobB1 PHE 231 HE2 -0.69 -0.01 -0.16 -0.04 7.38 6.49 3gobB1 PHE 231 HZ -0.39 0.12 -0.17 -0.04 7.32 6.84 3gobB1 ILE 232 H -0.02 0.65 0.30 -0.55 8.25 8.62 3gobB1 ILE 232 HA 0.01 0.39 1.18 -0.75 4.18 5.01 3gobB1 ILE 232 HB 0.10 -0.05 0.25 -0.04 1.89 2.15 3gobB1 ILE 232 HG12 0.12 -0.05 -0.05 -0.04 1.49 1.48 3gobB1 ILE 232 HG13 0.02 -0.03 0.00 -0.04 1.21 1.16 3gobB1 ILE 232 HG23 -0.11 0.00 -0.03 -0.04 0.93 0.74 3gobB1 ILE 232 HD13 0.06 0.03 -0.02 -0.04 0.88 0.91 3gobB1 ALA 233 H 0.06 0.58 0.41 -0.55 8.40 8.90 3gobB1 ALA 233 HA 0.06 0.29 1.08 -0.75 4.34 5.02 3gobB1 ALA 233 HB3 -0.02 -0.02 -0.08 -0.04 1.41 1.25 3gobB1 VAL 234 H 0.18 0.54 0.28 -0.55 8.24 8.69 3gobB1 VAL 234 HA 0.02 0.28 0.88 -0.75 4.13 4.56 3gobB1 VAL 234 HB -0.07 -0.07 -0.11 -0.04 2.12 1.83 3gobB1 VAL 234 HG13 -0.03 0.02 0.00 -0.04 0.97 0.93 3gobB1 VAL 234 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.72 3gobB1 ALA 235 H 0.06 0.67 0.33 -0.55 8.40 8.92 3gobB1 ALA 235 HA 0.10 0.12 0.72 -0.75 4.34 4.53 3gobB1 ALA 235 HB3 0.35 -0.00 -0.05 -0.04 1.41 1.67 3gobB1 PRO 236 HA 0.01 0.17 0.52 -0.51 4.44 4.63 3gobB1 PRO 236 HB2 0.02 -0.02 0.03 -0.04 2.28 2.28 3gobB1 PRO 236 HB3 0.01 0.08 0.16 -0.04 2.02 2.23 3gobB1 PRO 236 HG2 0.06 -0.02 0.04 -0.04 2.03 2.06 3gobB1 PRO 236 HG3 0.03 0.05 0.09 -0.04 2.03 2.17 3gobB1 PRO 236 HD2 0.08 0.10 0.27 -0.04 3.68 4.09 3gobB1 PRO 236 HD3 0.03 0.17 0.22 -0.04 3.65 4.04 3gobB1 GLU 237 H 0.00 0.26 0.16 -0.55 8.60 8.48 3gobB1 GLU 237 HA 0.00 0.04 0.30 -0.75 4.29 3.87 3gobB1 GLU 237 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 3gobB1 GLU 237 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 3gobB1 GLU 237 HG2 0.02 0.02 0.05 -0.04 2.34 2.40 3gobB1 GLU 237 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 3gobB1 GLY 238 H 0.04 0.06 0.11 -0.55 8.43 8.10 3gobB1 GLY 238 HA2 0.08 0.21 0.86 -0.51 4.01 4.65 3gobB1 GLY 238 HA3 0.06 -0.06 0.36 -0.51 4.01 3.85 3gobB1 THR 239 H 0.11 0.51 -0.16 -0.55 8.28 8.19 3gobB1 THR 239 HA 0.08 -0.01 0.36 -0.75 4.39 4.07 3gobB1 THR 239 HB 0.09 0.04 0.04 -0.04 4.32 4.45 3gobB1 THR 239 HG23 0.07 0.02 -0.05 -0.04 1.22 1.22 3gobB1 PRO 240 HA 0.04 0.05 0.46 -0.51 4.44 4.47 3gobB1 PRO 240 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.19 3gobB1 PRO 240 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 3gobB1 PRO 240 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 3gobB1 PRO 240 HG3 0.03 0.08 0.07 -0.04 2.03 2.18 3gobB1 PRO 240 HD2 0.04 0.12 0.18 -0.04 3.68 3.98 3gobB1 PRO 240 HD3 0.05 0.11 0.22 -0.04 3.65 4.00 3gobB1 LYS 241 H -0.33 0.14 0.11 -0.55 8.42 7.79 3gobB1 LYS 241 HA -0.66 0.17 0.37 -0.75 4.32 3.45 3gobB1 LYS 241 HB2 -1.31 -0.00 -0.05 -0.04 1.87 0.47 3gobB1 LYS 241 HB3 -3.17 0.07 -0.03 -0.04 1.79 -1.37 3gobB1 LYS 241 HG2 -0.51 -0.05 0.03 -0.04 1.46 0.89 3gobB1 LYS 241 HG3 -0.50 0.04 -0.30 -0.04 1.46 0.66 3gobB1 LYS 241 HD2 -0.66 -0.01 -0.10 -0.04 1.69 0.88 3gobB1 LYS 241 HD3 -1.29 0.03 -0.06 -0.04 1.68 0.32 3gobB1 LYS 241 HE2 -0.16 0.00 -0.05 -0.04 2.99 2.74 3gobB1 LYS 241 HE3 -0.28 0.00 -0.09 -0.04 2.99 2.59 3gobB1 GLU 242 H -0.21 0.01 -0.16 -0.55 8.60 7.70 3gobB1 GLU 242 HA -0.19 0.04 0.24 -0.75 4.29 3.63 3gobB1 GLU 242 HB2 -0.07 0.03 -0.09 -0.04 2.09 1.91 3gobB1 GLU 242 HB3 -0.08 0.03 0.02 -0.04 1.99 1.92 3gobB1 GLU 242 HG2 -0.13 0.02 0.01 -0.04 2.34 2.20 3gobB1 GLU 242 HG3 -0.12 -0.11 0.05 -0.04 2.34 2.12 3gobB1 GLN 243 H -0.07 0.15 -1.11 -0.55 8.47 6.90 3gobB1 GLN 243 HA 0.05 0.13 0.63 -0.75 4.36 4.42 3gobB1 GLN 243 HB2 -0.00 -0.06 -0.28 -0.04 2.15 1.77 3gobB1 GLN 243 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 3gobB1 GLN 243 HG2 0.03 0.04 0.04 -0.04 2.40 2.47 3gobB1 GLN 243 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.30 3gobB1 GLN 243 HE21 0.04 -0.02 -0.14 -0.04 6.97 6.81 3gobB1 GLN 243 HE22 0.06 0.02 -0.05 -0.04 7.69 7.67 3gobB1 SER 244 H 0.16 0.24 -0.02 -0.55 8.46 8.30 3gobB1 SER 244 HA 0.09 0.19 0.86 -0.75 4.49 4.88 3gobB1 SER 244 HB2 0.16 -0.05 0.07 -0.04 3.95 4.09 3gobB1 SER 244 HB3 0.02 0.13 -0.14 -0.04 3.93 3.90 3gobB1 ILE 245 H 0.11 0.22 0.18 -0.55 8.25 8.21 3gobB1 ILE 245 HA 0.04 0.07 0.58 -0.75 4.18 4.12 3gobB1 ILE 245 HB -0.03 0.16 0.30 -0.04 1.89 2.28 3gobB1 ILE 245 HG12 -0.02 -0.00 0.06 -0.04 1.49 1.49 3gobB1 ILE 245 HG13 0.02 -0.05 0.12 -0.04 1.21 1.26 3gobB1 ILE 245 HG23 -0.40 -0.00 -0.05 -0.04 0.93 0.43 3gobB1 ILE 245 HD13 -0.06 0.02 0.08 -0.04 0.88 0.88 3gobB1 HIS 246 H -0.10 0.18 0.26 -0.55 8.41 8.20 3gobB1 HIS 246 HA 0.09 0.24 0.88 -0.75 4.63 5.08 3gobB1 HIS 246 HB2 -0.43 -0.04 -0.06 -0.04 3.26 2.70 3gobB1 HIS 246 HB3 -0.19 0.01 -0.37 -0.04 3.20 2.61 3gobB1 HIS 246 HD2 0.40 -0.04 -0.33 -0.04 6.97 6.96 3gobB1 HIS 246 HE1 0.15 0.01 0.00 -0.04 7.75 7.87 3gobB1 SER 247 H 0.14 0.56 0.31 -0.55 8.46 8.92 3gobB1 SER 247 HA 0.17 0.30 0.87 -0.75 4.49 5.07 3gobB1 SER 247 HB2 0.14 -0.00 -0.08 -0.04 3.95 3.97 3gobB1 SER 247 HB3 0.26 -0.00 0.13 -0.04 3.93 4.27 3gobB1 ARG 248 H 0.23 0.60 0.24 -0.55 8.46 8.98 3gobB1 ARG 248 HA 0.27 0.33 0.97 -0.75 4.34 5.15 3gobB1 ARG 248 HB2 0.06 -0.02 0.20 -0.04 1.90 2.10 3gobB1 ARG 248 HB3 0.12 0.02 0.03 -0.04 1.80 1.93 3gobB1 ARG 248 HG2 0.38 0.04 -0.03 -0.04 1.67 2.02 3gobB1 ARG 248 HG3 0.49 -0.01 -0.10 -0.04 1.67 2.01 3gobB1 ARG 248 HD2 -0.26 -0.02 -0.02 -0.04 3.22 2.88 3gobB1 ARG 248 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 3gobB1 GLY 249 H 0.25 0.32 0.11 -0.55 8.43 8.57 3gobB1 GLY 249 HA2 0.15 0.24 0.92 -0.51 4.01 4.81 3gobB1 GLY 249 HA3 0.31 -0.03 0.34 -0.51 4.01 4.13 3gobB1 THR 250 H 0.06 0.43 0.27 -0.55 8.28 8.49 3gobB1 THR 250 HA 0.37 0.15 0.71 -0.75 4.39 4.86 3gobB1 THR 250 HB 0.02 -0.11 0.09 -0.04 4.32 4.29 3gobB1 THR 250 HG23 -0.10 0.03 -0.15 -0.04 1.22 0.96 3gobB1 HIS 251 H 0.39 0.75 0.28 -0.55 8.41 9.28 3gobB1 HIS 251 HA 0.49 0.14 0.83 -0.75 4.63 5.34 3gobB1 HIS 251 HB2 0.32 -0.01 0.08 -0.04 3.26 3.60 3gobB1 HIS 251 HB3 0.38 -0.04 0.02 -0.04 3.20 3.51 3gobB1 HIS 251 HD2 0.28 0.06 -0.25 -0.04 6.97 7.01 3gobB1 HIS 251 HE1 0.27 -0.07 -0.06 -0.04 7.75 7.84 3gobB1 ILE 252 H 0.36 0.78 0.29 -0.55 8.25 9.13 3gobB1 ILE 252 HA 0.26 0.19 1.26 -0.75 4.18 5.13 3gobB1 ILE 252 HB 0.07 -0.01 0.15 -0.04 1.89 2.06 3gobB1 ILE 252 HG12 0.08 -0.07 0.04 -0.04 1.49 1.50 3gobB1 ILE 252 HG13 0.01 -0.10 -0.23 -0.04 1.21 0.85 3gobB1 ILE 252 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 3gobB1 ILE 252 HD13 -0.86 0.01 -0.08 -0.04 0.88 -0.09 3gobB1 LEU 253 H 0.25 0.63 0.41 -0.55 8.37 9.12 3gobB1 LEU 253 HA 0.22 0.36 1.17 -0.75 4.35 5.34 3gobB1 LEU 253 HB2 0.28 0.02 0.12 -0.04 1.64 2.02 3gobB1 LEU 253 HB3 0.17 -0.07 0.03 -0.04 1.64 1.73 3gobB1 LEU 253 HG 0.05 -0.03 -0.32 -0.04 1.64 1.30 3gobB1 LEU 253 HD13 0.04 0.01 -0.21 -0.04 0.93 0.73 3gobB1 LEU 253 HD23 -0.37 0.01 -0.13 -0.04 0.89 0.36 3gobB1 THR 254 H 0.21 0.52 0.34 -0.55 8.28 8.79 3gobB1 THR 254 HA 0.17 0.19 0.93 -0.75 4.39 4.93 3gobB1 THR 254 HB 0.41 -0.08 0.16 -0.04 4.32 4.77 3gobB1 THR 254 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 3gobB1 PRO 255 HA -0.14 0.04 0.65 -0.51 4.44 4.48 3gobB1 PRO 255 HB2 -0.92 -0.01 0.03 -0.04 2.28 1.33 3gobB1 PRO 255 HB3 -0.23 0.07 0.10 -0.04 2.02 1.93 3gobB1 PRO 255 HG2 -0.82 0.05 0.07 -0.04 2.03 1.29 3gobB1 PRO 255 HG3 -1.60 -0.05 0.08 -0.04 2.03 0.42 3gobB1 PRO 255 HD2 -0.68 0.15 0.21 -0.04 3.68 3.32 3gobB1 PRO 255 HD3 -0.23 0.22 0.16 -0.04 3.65 3.76 3gobB1 GLU 256 H -0.14 0.62 0.45 -0.55 8.60 8.99 3gobB1 GLU 256 HA -0.08 0.31 0.83 -0.75 4.29 4.59 3gobB1 GLU 256 HB2 -0.55 0.03 -0.05 -0.04 2.09 1.48 3gobB1 GLU 256 HB3 -0.12 -0.15 -0.10 -0.04 1.99 1.57 3gobB1 GLU 256 HG2 0.01 -0.07 -0.28 -0.04 2.34 1.96 3gobB1 GLU 256 HG3 0.09 0.21 0.03 -0.04 2.34 2.63 3gobB1 THR 257 H 0.00 0.25 0.22 -0.55 8.28 8.20 3gobB1 THR 257 HA 0.17 0.26 0.73 -0.75 4.39 4.79 3gobB1 THR 257 HB 0.09 -0.03 0.15 -0.04 4.32 4.48 3gobB1 THR 257 HG23 0.05 0.04 -0.16 -0.04 1.22 1.10 3gobB1 GLU 258 H 0.15 0.22 0.10 -0.55 8.60 8.53 3gobB1 GLU 258 HA 0.15 0.12 0.40 -0.75 4.29 4.20 3gobB1 GLU 258 HB2 -0.08 0.08 0.10 -0.04 2.09 2.14 3gobB1 GLU 258 HB3 0.01 -0.01 0.08 -0.04 1.99 2.02 3gobB1 GLU 258 HG2 -0.06 0.03 0.01 -0.04 2.34 2.27 3gobB1 GLU 258 HG3 -0.01 -0.02 -0.10 -0.04 2.34 2.17 3gobB1 ALA 259 H 0.07 0.03 -0.29 -0.55 8.40 7.66 3gobB1 ALA 259 HA 0.04 0.17 0.79 -0.75 4.34 4.58 3gobB1 ALA 259 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 3gobB1 SER 260 H 0.05 0.37 -0.24 -0.55 8.46 8.10 3gobB1 SER 260 HA -0.09 0.17 0.79 -0.75 4.49 4.61 3gobB1 SER 260 HB2 -0.09 0.10 0.09 -0.04 3.95 4.01 3gobB1 SER 260 HB3 0.02 0.08 -0.17 -0.04 3.93 3.82 3gobB1 CYS 261 H -0.32 0.65 0.45 -0.55 8.50 8.73 3gobB1 CYS 261 HA -0.23 0.02 0.85 -0.75 4.58 4.47 3gobB1 CYS 261 HB2 0.00 0.04 -0.02 -0.04 2.97 2.95 3gobB1 CYS 261 HB3 0.03 -0.05 -0.16 -0.04 2.97 2.76 3gobB1 HIS 262 H -0.03 0.80 0.39 -0.55 8.41 9.03 3gobB1 HIS 262 HA -0.08 0.14 0.99 -0.75 4.63 4.93 3gobB1 HIS 262 HB2 0.15 0.01 0.19 -0.04 3.26 3.57 3gobB1 HIS 262 HB3 -0.08 -0.00 0.03 -0.04 3.20 3.10 3gobB1 HIS 262 HD2 0.04 0.10 -0.05 -0.04 6.97 7.01 3gobB1 HIS 262 HE1 0.15 -0.06 0.01 -0.04 7.75 7.80 3gobB1 TYR 263 H -0.34 0.70 0.38 -0.55 8.29 8.48 3gobB1 TYR 263 HA -0.00 0.26 1.04 -0.75 4.56 5.10 3gobB1 TYR 263 HB2 -0.08 -0.05 -0.20 -0.04 3.06 2.70 3gobB1 TYR 263 HB3 -0.11 -0.05 0.11 -0.04 2.98 2.88 3gobB1 TYR 263 HD2 0.09 0.10 -0.19 -0.04 7.15 7.11 3gobB1 TYR 263 HE2 0.22 -0.02 -0.14 -0.04 6.85 6.87 3gobB1 PHE 264 H 0.42 0.85 0.32 -0.55 8.34 9.38 3gobB1 PHE 264 HA -0.11 0.20 1.07 -0.75 4.62 5.03 3gobB1 PHE 264 HB2 -0.04 -0.04 0.17 -0.04 3.15 3.20 3gobB1 PHE 264 HB3 -0.13 0.03 0.01 -0.04 3.06 2.93 3gobB1 PHE 264 HD2 0.01 0.06 -0.13 -0.04 7.28 7.18 3gobB1 PHE 264 HE2 -0.02 0.03 -0.16 -0.04 7.38 7.19 3gobB1 PHE 264 HZ -0.15 0.16 -0.37 -0.04 7.32 6.92 3gobB1 PHE 265 H -0.69 0.51 0.31 -0.55 8.34 7.92 3gobB1 PHE 265 HA -0.09 0.47 1.05 -0.75 4.62 5.29 3gobB1 PHE 265 HB2 -0.18 -0.00 0.11 -0.04 3.15 3.04 3gobB1 PHE 265 HB3 -0.48 -0.04 -0.09 -0.04 3.06 2.41 3gobB1 PHE 265 HD2 -0.39 0.02 -0.28 -0.04 7.28 6.60 3gobB1 PHE 265 HE2 -0.15 0.03 -0.33 -0.04 7.38 6.88 3gobB1 PHE 265 HZ -0.09 0.05 -0.19 -0.04 7.32 7.05 3gobB1 GLY 266 H -0.01 0.54 0.43 -0.55 8.43 8.84 3gobB1 GLY 266 HA2 0.11 0.07 0.78 -0.51 4.01 4.46 3gobB1 GLY 266 HA3 0.01 0.06 0.42 -0.51 4.01 3.99 3gobB1 SER 267 H 0.08 0.87 0.47 -0.55 8.46 9.33 3gobB1 SER 267 HA 0.11 0.14 0.95 -0.75 4.49 4.93 3gobB1 SER 267 HB2 0.15 -0.01 -0.04 -0.04 3.95 4.01 3gobB1 SER 267 HB3 0.08 0.00 0.17 -0.04 3.93 4.14 3gobB1 SER 268 H 0.09 0.49 0.18 -0.55 8.46 8.68 3gobB1 SER 268 HA 0.05 0.28 0.90 -0.75 4.49 4.97 3gobB1 SER 268 HB2 0.02 -0.05 0.22 -0.04 3.95 4.09 3gobB1 SER 268 HB3 -0.01 0.10 -0.06 -0.04 3.93 3.91 3gobB1 ARG 269 H -0.05 0.81 0.32 -0.55 8.46 8.99 3gobB1 ARG 269 HA -0.19 0.11 0.75 -0.75 4.34 4.25 3gobB1 ARG 269 HB2 -0.33 0.04 0.17 -0.04 1.90 1.74 3gobB1 ARG 269 HB3 -0.84 -0.11 0.17 -0.04 1.80 0.97 3gobB1 ARG 269 HG2 -0.62 -0.06 0.02 -0.04 1.67 0.97 3gobB1 ARG 269 HG3 -0.32 0.05 0.03 -0.04 1.67 1.39 3gobB1 ARG 269 HD2 -1.87 -0.02 0.02 -0.04 3.22 1.32 3gobB1 ARG 269 HD3 -0.58 -0.05 -0.04 -0.04 3.22 2.51 3gobB1 ASN 270 H -0.34 0.21 0.42 -0.55 8.53 8.28 3gobB1 ASN 270 HA -0.52 0.28 0.88 -0.75 4.76 4.64 3gobB1 ASN 270 HB2 -0.70 0.03 0.06 -0.04 2.88 2.22 3gobB1 ASN 270 HB3 -0.40 -0.14 0.29 -0.04 2.79 2.51 3gobB1 ASN 270 HD21 -0.08 -0.01 0.07 -0.04 7.03 6.97 3gobB1 ASN 270 HD22 -0.24 -0.13 0.24 -0.04 7.74 7.57 3gobB1 PHE 271 H -0.66 0.09 0.20 -0.55 8.34 7.41 3gobB1 PHE 271 HA -0.12 0.17 0.89 -0.75 4.62 4.81 3gobB1 PHE 271 HB2 -0.09 0.02 0.12 -0.04 3.15 3.15 3gobB1 PHE 271 HB3 -0.12 0.04 -0.04 -0.04 3.06 2.91 3gobB1 PHE 271 HD2 -0.16 -0.04 -0.08 -0.04 7.28 6.96 3gobB1 PHE 271 HE2 -0.35 0.00 -0.14 -0.04 7.38 6.85 3gobB1 PHE 271 HZ -1.80 -0.02 -0.06 -0.04 7.32 5.40 3gobB1 GLY 272 H 0.08 0.19 0.17 -0.55 8.43 8.33 3gobB1 GLY 272 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 3gobB1 GLY 272 HA3 0.01 0.09 0.43 -0.51 4.01 4.04 3gobB1 ILE 273 H -0.09 0.10 -0.33 -0.55 8.25 7.39 3gobB1 ILE 273 HA -0.13 0.13 0.24 -0.75 4.18 3.67 3gobB1 ILE 273 HB -0.07 -0.07 -0.04 -0.04 1.89 1.68 3gobB1 ILE 273 HG12 -0.14 0.01 -0.22 -0.04 1.49 1.09 3gobB1 ILE 273 HG13 -0.15 -0.15 -0.33 -0.04 1.21 0.54 3gobB1 ILE 273 HG23 -0.05 0.02 -0.21 -0.04 0.93 0.66 3gobB1 ILE 273 HD13 -0.12 0.09 -0.15 -0.04 0.88 0.66 3gobB1 ASP 274 H -0.04 -0.00 -0.35 -0.55 8.40 7.47 3gobB1 ASP 274 HA -0.03 0.25 0.76 -0.75 4.63 4.86 3gobB1 ASP 274 HB2 -0.02 -0.04 -0.00 -0.04 2.71 2.62 3gobB1 ASP 274 HB3 -0.01 0.02 0.15 -0.04 2.70 2.81 3gobB1 ASP 275 H -0.04 0.55 -0.43 -0.55 8.40 7.93 3gobB1 ASP 275 HA -0.01 0.22 0.89 -0.75 4.63 4.98 3gobB1 ASP 275 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 3gobB1 ASP 275 HB3 -0.02 0.17 0.30 -0.04 2.70 3.11 3gobB1 PRO 276 HA -0.01 0.12 0.47 -0.51 4.44 4.51 3gobB1 PRO 276 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 3gobB1 PRO 276 HB3 -0.00 0.10 0.09 -0.04 2.02 2.17 3gobB1 PRO 276 HG2 0.00 -0.03 0.07 -0.04 2.03 2.04 3gobB1 PRO 276 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 3gobB1 PRO 276 HD2 -0.00 0.08 0.33 -0.04 3.68 4.05 3gobB1 PRO 276 HD3 -0.01 0.33 0.09 -0.04 3.65 4.03 3gobB1 GLU 277 H 0.01 0.16 -0.23 -0.55 8.60 7.99 3gobB1 GLU 277 HA 0.02 0.12 0.53 -0.75 4.29 4.21 3gobB1 GLU 277 HB2 0.02 0.03 0.02 -0.04 2.09 2.12 3gobB1 GLU 277 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 3gobB1 GLU 277 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 3gobB1 GLU 277 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 3gobB1 MET 278 H 0.00 0.27 -0.26 -0.55 8.47 7.94 3gobB1 MET 278 HA 0.04 0.07 0.49 -0.75 4.52 4.37 3gobB1 MET 278 HB2 0.02 -0.07 0.13 -0.04 2.15 2.18 3gobB1 MET 278 HB3 -0.07 0.28 0.12 -0.04 2.03 2.32 3gobB1 MET 278 HG2 0.01 0.04 -0.01 -0.04 2.63 2.63 3gobB1 MET 278 HG3 -0.15 -0.03 -0.02 -0.04 2.56 2.32 3gobB1 MET 278 HE3 0.15 0.04 0.04 -0.04 2.10 2.29 3gobB1 ASP 279 H -0.01 0.17 -0.38 -0.55 8.40 7.64 3gobB1 ASP 279 HA -0.02 0.08 0.42 -0.75 4.63 4.35 3gobB1 ASP 279 HB2 0.00 0.27 0.23 -0.04 2.71 3.17 3gobB1 ASP 279 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 3gobB1 GLY 280 H 0.02 0.39 -0.18 -0.55 8.43 8.12 3gobB1 GLY 280 HA2 0.05 0.01 0.37 -0.51 4.01 3.93 3gobB1 GLY 280 HA3 0.04 0.09 0.29 -0.51 4.01 3.92 3gobB1 VAL 281 H 0.06 0.37 -0.35 -0.55 8.24 7.77 3gobB1 VAL 281 HA 0.12 0.02 0.40 -0.75 4.13 3.91 3gobB1 VAL 281 HB 0.11 0.16 0.13 -0.04 2.12 2.48 3gobB1 VAL 281 HG13 0.23 -0.02 -0.12 -0.04 0.97 1.02 3gobB1 VAL 281 HG23 0.09 0.11 0.06 -0.04 0.95 1.17 3gobB1 LEU 282 H 0.08 0.50 -0.22 -0.55 8.37 8.19 3gobB1 LEU 282 HA 0.24 0.00 0.46 -0.75 4.35 4.31 3gobB1 LEU 282 HB2 0.05 0.16 0.18 -0.04 1.64 1.98 3gobB1 LEU 282 HB3 0.12 -0.06 -0.02 -0.04 1.64 1.65 3gobB1 LEU 282 HG -0.02 0.03 0.02 -0.04 1.64 1.63 3gobB1 LEU 282 HD13 -0.18 0.01 -0.02 -0.04 0.93 0.70 3gobB1 LEU 282 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.90 3gobB1 ARG 283 H 0.10 0.70 -0.02 -0.55 8.46 8.68 3gobB1 ARG 283 HA 0.14 0.01 0.36 -0.75 4.34 4.10 3gobB1 ARG 283 HB2 0.07 0.05 0.10 -0.04 1.90 2.08 3gobB1 ARG 283 HB3 0.08 -0.02 -0.02 -0.04 1.80 1.79 3gobB1 ARG 283 HG2 0.09 -0.04 -0.01 -0.04 1.67 1.67 3gobB1 ARG 283 HG3 0.07 0.15 0.02 -0.04 1.67 1.87 3gobB1 ARG 283 HD2 0.04 -0.02 -0.07 -0.04 3.22 3.13 3gobB1 ARG 283 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.22 3gobB1 SER 284 H 0.11 0.65 -0.23 -0.55 8.46 8.44 3gobB1 SER 284 HA 0.04 0.00 0.38 -0.75 4.49 4.16 3gobB1 SER 284 HB2 0.13 0.14 0.17 -0.04 3.95 4.34 3gobB1 SER 284 HB3 0.07 -0.08 0.00 -0.04 3.93 3.88 3gobB1 TRP 285 H 0.30 0.56 -0.17 -0.55 7.97 8.11 3gobB1 TRP 285 HA -0.02 -0.04 0.39 -0.75 4.62 4.20 3gobB1 TRP 285 HB2 0.04 0.00 0.10 -0.04 3.23 3.33 3gobB1 TRP 285 HB3 0.06 0.16 0.19 -0.04 3.23 3.61 3gobB1 TRP 285 HD1 0.03 0.08 -0.18 -0.04 7.22 7.11 3gobB1 TRP 285 HE1 0.00 0.02 -0.12 -0.04 10.20 10.06 3gobB1 TRP 285 HE3 -0.05 0.03 -0.01 -0.04 7.59 7.53 3gobB1 TRP 285 HZ2 -0.28 0.03 -0.07 -0.04 7.44 7.08 3gobB1 TRP 285 HZ3 -0.07 -0.05 -0.10 -0.04 7.13 6.87 3gobB1 TRP 285 HH2 -0.21 -0.00 -0.05 -0.04 7.19 6.88 3gobB1 GLN 286 H 0.18 0.66 -0.19 -0.55 8.47 8.57 3gobB1 GLN 286 HA -0.38 -0.07 0.36 -0.75 4.36 3.51 3gobB1 GLN 286 HB2 0.03 0.14 0.05 -0.04 2.15 2.32 3gobB1 GLN 286 HB3 -0.60 -0.07 -0.04 -0.04 2.02 1.27 3gobB1 GLN 286 HG2 0.28 -0.08 -0.06 -0.04 2.40 2.50 3gobB1 GLN 286 HG3 0.30 0.49 0.07 -0.04 2.39 3.21 3gobB1 GLN 286 HE21 0.22 0.07 -0.03 -0.04 6.97 7.19 3gobB1 GLN 286 HE22 0.27 0.01 -0.24 -0.04 7.69 7.68 3gobB1 ALA 287 H -0.09 0.61 -0.22 -0.55 8.40 8.16 3gobB1 ALA 287 HA -0.17 -0.01 0.42 -0.75 4.34 3.82 3gobB1 ALA 287 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 3gobB1 GLN 288 H -0.20 0.62 -0.10 -0.55 8.47 8.24 3gobB1 GLN 288 HA -0.14 0.07 0.47 -0.75 4.36 4.01 3gobB1 GLN 288 HB2 -0.10 0.08 0.08 -0.04 2.15 2.17 3gobB1 GLN 288 HB3 -0.26 -0.04 0.15 -0.04 2.02 1.83 3gobB1 GLN 288 HG2 -0.07 -0.03 -0.05 -0.04 2.40 2.21 3gobB1 GLN 288 HG3 -0.12 -0.05 -0.15 -0.04 2.39 2.03 3gobB1 GLN 288 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.89 3gobB1 GLN 288 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.59 3gobB1 ALA 289 H -0.76 0.68 0.12 -0.55 8.40 7.90 3gobB1 ALA 289 HA -0.30 0.00 0.48 -0.75 4.34 3.77 3gobB1 ALA 289 HB3 -1.90 0.01 0.05 -0.04 1.41 -0.47 3gobB1 LEU 290 H -0.54 0.35 -0.06 -0.55 8.37 7.57 3gobB1 LEU 290 HA -0.06 0.01 0.47 -0.75 4.35 4.02 3gobB1 LEU 290 HB2 -0.69 0.41 0.25 -0.04 1.64 1.57 3gobB1 LEU 290 HB3 -0.59 0.01 -0.06 -0.04 1.64 0.95 3gobB1 LEU 290 HG 0.05 0.00 -0.06 -0.04 1.64 1.58 3gobB1 LEU 290 HD13 -0.16 -0.01 -0.12 -0.04 0.93 0.60 3gobB1 LEU 290 HD23 -0.47 -0.00 -0.02 -0.04 0.89 0.35 3gobB1 VAL 291 H -0.37 0.47 0.06 -0.55 8.24 7.85 3gobB1 VAL 291 HA -0.09 0.00 0.30 -0.75 4.13 3.59 3gobB1 VAL 291 HB -0.13 0.22 0.11 -0.04 2.12 2.28 3gobB1 VAL 291 HG13 -0.03 -0.02 0.11 -0.04 0.97 0.99 3gobB1 VAL 291 HG23 -0.22 0.01 -0.00 -0.04 0.95 0.70 3gobB1 LYS 292 H -0.13 0.02 -0.98 -0.55 8.42 6.77 3gobB1 LYS 292 HA -0.05 0.17 1.00 -0.75 4.32 4.69 3gobB1 LYS 292 HB2 -0.10 0.20 0.12 -0.04 1.87 2.05 3gobB1 LYS 292 HB3 -0.08 0.03 0.23 -0.04 1.79 1.94 3gobB1 LYS 292 HG2 -0.04 -0.06 -0.00 -0.04 1.46 1.31 3gobB1 LYS 292 HG3 -0.04 0.02 0.00 -0.04 1.46 1.40 3gobB1 LYS 292 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.61 3gobB1 LYS 292 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.56 3gobB1 LYS 292 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3gobB1 LYS 292 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 3gobB1 GLU 293 H -0.08 0.73 0.24 -0.55 8.60 8.94 3gobB1 GLU 293 HA -0.03 -0.01 0.44 -0.75 4.29 3.94 3gobB1 GLU 293 HB2 0.10 0.15 0.38 -0.04 2.09 2.68 3gobB1 GLU 293 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.89 3gobB1 GLU 293 HG2 -0.02 0.01 0.09 -0.04 2.34 2.38 3gobB1 GLU 293 HG3 -0.06 0.14 0.07 -0.04 2.34 2.45 3gobB1 ASP 294 H 0.09 0.86 0.19 -0.55 8.40 8.99 3gobB1 ASP 294 HA 0.01 -0.04 0.40 -0.75 4.63 4.25 3gobB1 ASP 294 HB2 0.12 0.17 0.15 -0.04 2.71 3.11 3gobB1 ASP 294 HB3 0.06 -0.07 -0.05 -0.04 2.70 2.60 3gobB1 LYS 295 H 0.00 0.35 -0.42 -0.55 8.42 7.80 3gobB1 LYS 295 HA -0.00 -0.07 0.28 -0.75 4.32 3.78 3gobB1 LYS 295 HB2 0.00 0.04 -0.07 -0.04 1.87 1.80 3gobB1 LYS 295 HB3 -0.02 0.20 -0.11 -0.04 1.79 1.81 3gobB1 LYS 295 HG2 -0.01 -0.04 -0.23 -0.04 1.46 1.14 3gobB1 LYS 295 HG3 -0.01 -0.16 0.01 -0.04 1.46 1.25 3gobB1 LYS 295 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 3gobB1 LYS 295 HD3 -0.01 0.20 0.09 -0.04 1.68 1.92 3gobB1 LYS 295 HE2 0.00 -0.06 0.03 -0.04 2.99 2.93 3gobB1 LYS 295 HE3 0.00 -0.11 0.14 -0.04 2.99 2.97 3gobB1 VAL 296 H -0.02 0.75 -0.11 -0.55 8.24 8.31 3gobB1 VAL 296 HA -0.02 -0.00 0.39 -0.75 4.13 3.74 3gobB1 VAL 296 HB -0.03 0.13 0.15 -0.04 2.12 2.34 3gobB1 VAL 296 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 3gobB1 VAL 296 HG23 -0.02 0.10 0.04 -0.04 0.95 1.03 3gobB1 VAL 297 H -0.03 0.41 -0.21 -0.55 8.24 7.87 3gobB1 VAL 297 HA -0.03 0.04 0.46 -0.75 4.13 3.85 3gobB1 VAL 297 HB -0.05 0.09 0.16 -0.04 2.12 2.28 3gobB1 VAL 297 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 3gobB1 VAL 297 HG23 -0.04 0.04 0.04 -0.04 0.95 0.95 3gobB1 VAL 298 H -0.04 0.66 0.02 -0.55 8.24 8.33 3gobB1 VAL 298 HA -0.05 0.01 0.38 -0.75 4.13 3.72 3gobB1 VAL 298 HB -0.05 -0.09 -0.10 -0.04 2.12 1.83 3gobB1 VAL 298 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 3gobB1 VAL 298 HG23 -0.04 0.11 -0.08 -0.04 0.95 0.90 3gobB1 GLU 299 H -0.03 0.67 -0.23 -0.55 8.60 8.47 3gobB1 GLU 299 HA -0.02 0.11 0.45 -0.75 4.29 4.07 3gobB1 GLU 299 HB2 -0.02 0.11 0.09 -0.04 2.09 2.23 3gobB1 GLU 299 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 3gobB1 GLU 299 HG2 -0.03 -0.13 -0.11 -0.04 2.34 2.03 3gobB1 GLU 299 HG3 -0.02 0.40 0.08 -0.04 2.34 2.76 3gobB1 ALA 300 H -0.03 0.42 -0.25 -0.55 8.40 8.01 3gobB1 ALA 300 HA -0.02 0.03 0.47 -0.75 4.34 4.06 3gobB1 ALA 300 HB3 -0.03 0.04 0.13 -0.04 1.41 1.52 3gobB1 ILE 301 H -0.03 0.43 -0.17 -0.55 8.25 7.93 3gobB1 ILE 301 HA -0.02 0.03 0.42 -0.75 4.18 3.85 3gobB1 ILE 301 HB -0.04 0.09 0.15 -0.04 1.89 2.05 3gobB1 ILE 301 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.37 3gobB1 ILE 301 HG13 -0.04 0.26 0.06 -0.04 1.21 1.45 3gobB1 ILE 301 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3gobB1 ILE 301 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.69 3gobB1 GLU 302 H -0.02 0.55 -0.15 -0.55 8.60 8.44 3gobB1 GLU 302 HA -0.01 -0.05 0.46 -0.75 4.29 3.94 3gobB1 GLU 302 HB2 -0.02 -0.04 0.27 -0.04 2.09 2.27 3gobB1 GLU 302 HB3 -0.01 0.24 0.25 -0.04 1.99 2.43 3gobB1 GLU 302 HG2 -0.01 0.21 0.11 -0.04 2.34 2.62 3gobB1 GLU 302 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.26 3gobB1 ARG 303 H -0.01 0.42 -0.32 -0.55 8.46 7.99 3gobB1 ARG 303 HA 0.00 0.01 0.48 -0.75 4.34 4.08 3gobB1 ARG 303 HB2 -0.01 0.19 0.17 -0.04 1.90 2.21 3gobB1 ARG 303 HB3 -0.01 -0.08 0.13 -0.04 1.80 1.80 3gobB1 ARG 303 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.65 3gobB1 ARG 303 HG3 -0.01 0.30 0.14 -0.04 1.67 2.06 3gobB1 ARG 303 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.18 3gobB1 ARG 303 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.17 3gobB1 ARG 304 H -0.00 0.47 -0.58 -0.55 8.46 7.80 3gobB1 ARG 304 HA 0.03 0.11 0.88 -0.75 4.34 4.60 3gobB1 ARG 304 HB2 -0.01 0.15 0.13 -0.04 1.90 2.13 3gobB1 ARG 304 HB3 0.01 -0.10 0.13 -0.04 1.80 1.79 3gobB1 ARG 304 HG2 -0.05 -0.06 0.00 -0.04 1.67 1.52 3gobB1 ARG 304 HG3 -0.02 0.03 -0.20 -0.04 1.67 1.44 3gobB1 ARG 304 HD2 -0.03 0.09 -0.08 -0.04 3.22 3.15 3gobB1 ARG 304 HD3 -0.04 -0.06 -0.02 -0.04 3.22 3.06 3gobB1 ARG 305 H 0.01 0.47 -0.13 -0.55 8.46 8.26 3gobB1 ARG 305 HA 0.02 0.04 0.40 -0.75 4.34 4.04 3gobB1 ARG 305 HB2 -0.00 0.04 0.20 -0.04 1.90 2.09 3gobB1 ARG 305 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 3gobB1 ARG 305 HG2 -0.00 -0.01 -0.18 -0.04 1.67 1.43 3gobB1 ARG 305 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3gobB1 ARG 305 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 3gobB1 ARG 305 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 3gobB1 ALA 306 H 0.03 0.21 -0.16 -0.55 8.40 7.93 3gobB1 ALA 306 HA 0.00 0.06 0.40 -0.75 4.34 4.05 3gobB1 ALA 306 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3gobB1 TYR 307 H 0.14 0.15 -0.24 -0.55 8.29 7.79 3gobB1 TYR 307 HA -0.01 0.03 0.42 -0.75 4.56 4.25 3gobB1 TYR 307 HB2 -0.01 -0.02 0.11 -0.04 3.06 3.10 3gobB1 TYR 307 HB3 -0.01 0.12 0.13 -0.04 2.98 3.18 3gobB1 TYR 307 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.97 3gobB1 TYR 307 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 3gobB1 VAL 308 H 0.13 0.50 -0.04 -0.55 8.24 8.28 3gobB1 VAL 308 HA 0.07 -0.07 0.35 -0.75 4.13 3.73 3gobB1 VAL 308 HB 0.03 0.06 0.00 -0.04 2.12 2.17 3gobB1 VAL 308 HG13 0.08 0.03 -0.00 -0.04 0.97 1.04 3gobB1 VAL 308 HG23 0.02 0.01 0.08 -0.04 0.95 1.01 3gobB1 GLU 309 H -0.01 0.57 -0.11 -0.55 8.60 8.50 3gobB1 GLU 309 HA -0.03 0.07 0.55 -0.75 4.29 4.13 3gobB1 GLU 309 HB2 -0.02 0.02 0.15 -0.04 2.09 2.19 3gobB1 GLU 309 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 3gobB1 GLU 309 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 3gobB1 GLU 309 HG3 -0.01 0.07 0.08 -0.04 2.34 2.44 3gobB1 ALA 310 H -0.08 0.60 0.03 -0.55 8.40 8.40 3gobB1 ALA 310 HA -0.07 -0.08 0.38 -0.75 4.34 3.82 3gobB1 ALA 310 HB3 -0.14 -0.03 0.13 -0.04 1.41 1.32 3gobB1 ASN 311 H -0.22 0.42 -0.30 -0.55 8.53 7.89 3gobB1 ASN 311 HA -0.13 0.03 0.66 -0.75 4.76 4.56 3gobB1 ASN 311 HB2 -0.27 0.10 0.08 -0.04 2.88 2.75 3gobB1 ASN 311 HB3 -0.14 -0.13 0.10 -0.04 2.79 2.58 3gobB1 ASN 311 HD21 -1.06 -0.10 -0.01 -0.04 7.03 5.81 3gobB1 ASN 311 HD22 -1.20 0.48 0.10 -0.04 7.74 7.07 3gobB1 GLY 312 H -0.06 0.02 0.06 -0.55 8.43 7.91 3gobB1 GLY 312 HA2 -0.04 0.33 0.80 -0.51 4.01 4.59 3gobB1 GLY 312 HA3 -0.03 -0.09 0.39 -0.51 4.01 3.77 3gobB1 ILE 313 H -0.03 0.57 -0.35 -0.55 8.25 7.89 3gobB1 ILE 313 HA -0.00 0.02 0.60 -0.75 4.18 4.04 3gobB1 ILE 313 HB 0.03 0.02 0.09 -0.04 1.89 1.98 3gobB1 ILE 313 HG12 0.03 -0.02 -0.07 -0.04 1.49 1.39 3gobB1 ILE 313 HG13 -0.01 -0.02 -0.07 -0.04 1.21 1.07 3gobB1 ILE 313 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 3gobB1 ILE 313 HD13 0.17 -0.01 -0.06 -0.04 0.88 0.94 3gobB1 ARG 314 H -0.00 0.15 0.21 -0.55 8.46 8.26 3gobB1 ARG 314 HA -0.01 0.20 0.84 -0.75 4.34 4.61 3gobB1 ARG 314 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 3gobB1 ARG 314 HB3 -0.01 0.02 0.06 -0.04 1.80 1.82 3gobB1 ARG 314 HG2 -0.02 0.05 -0.15 -0.04 1.67 1.51 3gobB1 ARG 314 HG3 -0.01 0.11 -0.16 -0.04 1.67 1.57 3gobB1 ARG 314 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3gobB1 ARG 314 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3gobB1 PRO 315 HA -0.01 0.06 0.47 -0.51 4.44 4.45 3gobB1 PRO 315 HB2 -0.02 -0.01 -0.11 -0.04 2.28 2.10 3gobB1 PRO 315 HB3 -0.02 0.03 0.02 -0.04 2.02 2.01 3gobB1 PRO 315 HG2 -0.02 -0.00 0.03 -0.04 2.03 1.99 3gobB1 PRO 315 HG3 -0.03 0.03 0.01 -0.04 2.03 2.01 3gobB1 PRO 315 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 3gobB1 PRO 315 HD3 -0.02 0.17 0.12 -0.04 3.65 3.88 3gobB1 ALA 316 H -0.01 0.15 0.11 -0.55 8.40 8.10 3gobB1 ALA 316 HA -0.01 0.14 0.79 -0.75 4.34 4.51 3gobB1 ALA 316 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3gobB1 MET 317 H -0.01 0.18 0.05 -0.55 8.47 8.14 3gobB1 MET 317 HA -0.01 0.04 0.47 -0.75 4.52 4.26 3gobB1 MET 317 HB2 -0.01 0.02 0.04 -0.04 2.15 2.15 3gobB1 MET 317 HB3 -0.01 0.02 0.01 -0.04 2.03 2.00 3gobB1 MET 317 HG2 -0.02 0.07 -0.09 -0.04 2.63 2.55 3gobB1 MET 317 HG3 -0.02 0.02 -0.04 -0.04 2.56 2.48 3gobB1 MET 317 HE3 -0.02 -0.00 -0.34 -0.04 2.10 1.69 3gobB1 LEU 318 H -0.01 0.06 0.14 -0.55 8.37 8.01 3gobB1 LEU 318 HA -0.00 0.27 0.81 -0.75 4.35 4.68 3gobB1 LEU 318 HB2 0.01 -0.08 0.03 -0.04 1.64 1.55 3gobB1 LEU 318 HB3 0.00 -0.08 0.17 -0.04 1.64 1.69 3gobB1 LEU 318 HG -0.01 0.07 -0.09 -0.04 1.64 1.58 3gobB1 LEU 318 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 3gobB1 LEU 318 HD23 -0.01 0.06 -0.10 -0.04 0.89 0.80 3gobB1 SER 319 H -0.00 0.20 0.15 -0.55 8.46 8.27 3gobB1 SER 319 HA -0.00 0.14 0.42 -0.75 4.49 4.29 3gobB1 SER 319 HB2 -0.01 0.06 0.09 -0.04 3.95 4.06 3gobB1 SER 319 HB3 -0.01 0.05 0.14 -0.04 3.93 4.07 3gobB1 CYS 320 H 0.02 0.06 -0.19 -0.55 8.50 7.84 3gobB1 CYS 320 HA 0.02 0.18 0.52 -0.75 4.58 4.54 3gobB1 CYS 320 HB2 0.07 -0.00 0.15 -0.04 2.97 3.15 3gobB1 CYS 320 HB3 0.04 0.05 0.06 -0.04 2.97 3.09 3gobB1 ASP 321 H 0.01 0.43 -0.58 -0.55 8.40 7.71 3gobB1 ASP 321 HA 0.01 0.21 0.78 -0.75 4.63 4.88 3gobB1 ASP 321 HB2 -0.01 0.18 0.04 -0.04 2.71 2.89 3gobB1 ASP 321 HB3 -0.02 -0.02 0.09 -0.04 2.70 2.72 3gobB1 GLU 322 H 0.01 0.28 -0.20 -0.55 8.60 8.14 3gobB1 GLU 322 HA -0.01 0.06 0.32 -0.75 4.29 3.91 3gobB1 GLU 322 HB2 0.00 0.13 0.13 -0.04 2.09 2.31 3gobB1 GLU 322 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 3gobB1 GLU 322 HG2 -0.00 -0.03 -0.10 -0.04 2.34 2.17 3gobB1 GLU 322 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 3gobB1 ALA 323 H 0.01 0.17 -0.12 -0.55 8.40 7.92 3gobB1 ALA 323 HA -0.01 0.04 0.35 -0.75 4.34 3.96 3gobB1 ALA 323 HB3 0.03 0.06 0.06 -0.04 1.41 1.52 3gobB1 ALA 324 H -0.01 0.16 -0.23 -0.55 8.40 7.77 3gobB1 ALA 324 HA -0.10 0.05 0.32 -0.75 4.34 3.86 3gobB1 ALA 324 HB3 -0.04 0.03 -0.00 -0.04 1.41 1.36 3gobB1 VAL 325 H -0.05 0.65 -0.16 -0.55 8.24 8.13 3gobB1 VAL 325 HA -0.07 0.01 0.40 -0.75 4.13 3.71 3gobB1 VAL 325 HB -0.04 0.11 0.10 -0.04 2.12 2.26 3gobB1 VAL 325 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.73 3gobB1 VAL 325 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 3gobB1 ARG 326 H -0.07 0.59 -0.08 -0.55 8.46 8.35 3gobB1 ARG 326 HA -0.08 0.02 0.47 -0.75 4.34 4.00 3gobB1 ARG 326 HB2 -0.07 0.11 0.13 -0.04 1.90 2.03 3gobB1 ARG 326 HB3 -0.06 -0.05 -0.02 -0.04 1.80 1.63 3gobB1 ARG 326 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 3gobB1 ARG 326 HG3 -0.03 0.08 0.04 -0.04 1.67 1.72 3gobB1 ARG 326 HD2 -0.01 -0.02 -0.11 -0.04 3.22 3.05 3gobB1 ARG 326 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 3gobB1 VAL 327 H -0.24 0.58 -0.13 -0.55 8.24 7.91 3gobB1 VAL 327 HA -0.85 0.00 0.39 -0.75 4.13 2.92 3gobB1 VAL 327 HB -0.39 0.11 0.09 -0.04 2.12 1.89 3gobB1 VAL 327 HG13 -1.19 -0.01 -0.19 -0.04 0.97 -0.46 3gobB1 VAL 327 HG23 -0.57 0.02 -0.05 -0.04 0.95 0.30 3gobB1 SER 328 H -0.21 0.64 -0.15 -0.55 8.46 8.18 3gobB1 SER 328 HA -0.16 -0.02 0.35 -0.75 4.49 3.91 3gobB1 SER 328 HB2 -0.12 0.05 0.10 -0.04 3.95 3.94 3gobB1 SER 328 HB3 -0.10 0.14 0.16 -0.04 3.93 4.09 3gobB1 ARG 329 H -0.12 0.49 -0.29 -0.55 8.46 7.99 3gobB1 ARG 329 HA -0.04 0.02 0.49 -0.75 4.34 4.05 3gobB1 ARG 329 HB2 -0.06 0.12 0.16 -0.04 1.90 2.08 3gobB1 ARG 329 HB3 -0.03 -0.06 0.05 -0.04 1.80 1.71 3gobB1 ARG 329 HG2 -0.04 -0.06 0.02 -0.04 1.67 1.55 3gobB1 ARG 329 HG3 -0.06 0.31 0.09 -0.04 1.67 1.97 3gobB1 ARG 329 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.07 3gobB1 ARG 329 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3gobB1 GLU 330 H -0.16 0.51 -0.14 -0.55 8.60 8.27 3gobB1 GLU 330 HA 0.03 0.01 0.49 -0.75 4.29 4.06 3gobB1 GLU 330 HB2 -0.34 0.14 0.18 -0.04 2.09 2.03 3gobB1 GLU 330 HB3 0.20 -0.08 0.02 -0.04 1.99 2.09 3gobB1 GLU 330 HG2 -0.10 0.26 0.06 -0.04 2.34 2.52 3gobB1 GLU 330 HG3 0.08 -0.06 -0.02 -0.04 2.34 2.30 3gobB1 ILE 331 H -0.09 0.63 -0.09 -0.55 8.25 8.14 3gobB1 ILE 331 HA 0.19 -0.01 0.43 -0.75 4.18 4.04 3gobB1 ILE 331 HB -0.02 0.12 0.13 -0.04 1.89 2.09 3gobB1 ILE 331 HG12 0.35 -0.05 0.10 -0.04 1.49 1.85 3gobB1 ILE 331 HG13 -0.06 0.13 0.07 -0.04 1.21 1.31 3gobB1 ILE 331 HG23 0.14 -0.03 -0.10 -0.04 0.93 0.91 3gobB1 ILE 331 HD13 0.05 -0.00 -0.02 -0.04 0.88 0.87 3gobB1 GLU 332 H -0.01 0.46 -0.25 -0.55 8.60 8.26 3gobB1 GLU 332 HA 0.03 0.00 0.38 -0.75 4.29 3.94 3gobB1 GLU 332 HB2 -0.02 0.07 0.14 -0.04 2.09 2.25 3gobB1 GLU 332 HB3 -0.01 0.15 0.21 -0.04 1.99 2.30 3gobB1 GLU 332 HG2 0.01 -0.04 -0.21 -0.04 2.34 2.06 3gobB1 GLU 332 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 3gobB1 LYS 333 H 0.03 0.59 -0.08 -0.55 8.42 8.40 3gobB1 LYS 333 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 3gobB1 LYS 333 HB2 0.06 0.15 0.20 -0.04 1.87 2.24 3gobB1 LYS 333 HB3 0.05 -0.06 0.05 -0.04 1.79 1.78 3gobB1 LYS 333 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 3gobB1 LYS 333 HG3 0.02 0.38 0.16 -0.04 1.46 1.98 3gobB1 LYS 333 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 3gobB1 LYS 333 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 3gobB1 LYS 333 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3gobB1 LYS 333 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 3gobB1 LEU 334 H 0.09 0.54 -0.19 -0.55 8.37 8.27 3gobB1 LEU 334 HA 0.08 -0.02 0.42 -0.75 4.35 4.07 3gobB1 LEU 334 HB2 0.14 0.17 0.16 -0.04 1.64 2.07 3gobB1 LEU 334 HB3 0.11 -0.05 0.03 -0.04 1.64 1.69 3gobB1 LEU 334 HG 0.15 0.19 0.12 -0.04 1.64 2.06 3gobB1 LEU 334 HD13 0.24 -0.02 -0.01 -0.04 0.93 1.10 3gobB1 LEU 334 HD23 0.10 -0.01 0.03 -0.04 0.89 0.97 3gobB1 GLU 335 H 0.08 0.49 -0.24 -0.55 8.60 8.38 3gobB1 GLU 335 HA 0.07 0.01 0.43 -0.75 4.29 4.04 3gobB1 GLU 335 HB2 0.04 0.13 0.15 -0.04 2.09 2.37 3gobB1 GLU 335 HB3 0.04 -0.06 -0.02 -0.04 1.99 1.91 3gobB1 GLU 335 HG2 0.12 -0.09 -0.14 -0.04 2.34 2.18 3gobB1 GLU 335 HG3 0.10 0.44 0.07 -0.04 2.34 2.90 3gobB1 GLN 336 H 0.04 0.59 -0.01 -0.55 8.47 8.54 3gobB1 GLN 336 HA 0.02 0.01 0.42 -0.75 4.36 4.06 3gobB1 GLN 336 HB2 0.03 0.08 0.18 -0.04 2.15 2.40 3gobB1 GLN 336 HB3 0.02 -0.04 0.05 -0.04 2.02 2.00 3gobB1 GLN 336 HG2 0.01 -0.05 0.02 -0.04 2.40 2.34 3gobB1 GLN 336 HG3 0.02 0.40 0.09 -0.04 2.39 2.86 3gobB1 GLN 336 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 3gobB1 GLN 336 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 3gobB1 LEU 337 H 0.04 0.82 0.03 -0.55 8.37 8.72 3gobB1 LEU 337 HA 0.03 0.00 0.38 -0.75 4.35 4.01 3gobB1 LEU 337 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 3gobB1 LEU 337 HB3 0.05 -0.04 0.03 -0.04 1.64 1.63 3gobB1 LEU 337 HG 0.05 0.26 0.02 -0.04 1.64 1.92 3gobB1 LEU 337 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.88 3gobB1 LEU 337 HD23 0.04 -0.02 0.01 -0.04 0.89 0.87 3gobB1 GLU 338 H 0.05 0.49 -0.26 -0.55 8.60 8.33 3gobB1 GLU 338 HA 0.04 -0.00 0.51 -0.75 4.29 4.09 3gobB1 GLU 338 HB2 0.05 0.19 0.23 -0.04 2.09 2.53 3gobB1 GLU 338 HB3 0.04 0.11 0.14 -0.04 1.99 2.23 3gobB1 GLU 338 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 3gobB1 GLU 338 HG3 0.04 -0.02 0.11 -0.04 2.34 2.44 3gobB1 ALA 339 H 0.03 0.62 -0.03 -0.55 8.40 8.47 3gobB1 ALA 339 HA 0.02 -0.03 0.43 -0.75 4.34 4.01 3gobB1 ALA 339 HB3 0.01 0.00 0.11 -0.04 1.41 1.50 3gobB1 ALA 340 H 0.02 0.54 -0.27 -0.55 8.40 8.15 3gobB1 ALA 340 HA 0.02 0.00 0.41 -0.75 4.34 4.02 3gobB1 ALA 340 HB3 0.02 0.00 0.08 -0.04 1.41 1.48 3gobB1 ARG 341 H 0.03 0.33 -0.18 -0.55 8.46 8.09 3gobB1 ARG 341 HA 0.03 -0.02 0.42 -0.75 4.34 4.01 3gobB1 ARG 341 HB2 0.04 -0.01 0.15 -0.04 1.90 2.03 3gobB1 ARG 341 HB3 0.04 0.09 0.25 -0.04 1.80 2.14 3gobB1 ARG 341 HG2 0.04 -0.02 -0.25 -0.04 1.67 1.40 3gobB1 ARG 341 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.61 3gobB1 ARG 341 HD2 0.06 -0.03 0.02 -0.04 3.22 3.23 3gobB1 ARG 341 HD3 0.05 -0.05 -0.02 -0.04 3.22 3.16 3gobB1 LEU 342 H 0.03 0.41 -0.05 -0.55 8.37 8.21 3gobB1 LEU 342 HA 0.02 0.20 0.56 -0.75 4.35 4.38 3gobB1 LEU 342 HB2 0.02 -0.02 0.07 -0.04 1.64 1.66 3gobB1 LEU 342 HB3 0.03 0.01 -0.19 -0.04 1.64 1.44 3gobB1 LEU 342 HG 0.03 0.03 0.04 -0.04 1.64 1.70 3gobB1 LEU 342 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 3gobB1 LEU 342 HD23 0.04 0.05 0.04 -0.04 0.89 0.98