============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TRP 11 1.040 -1.171 -28.526 46.002 -99.200 -91.000 TRP6 11 1.020 -0.860 -27.029 47.801 -99.200 -91.000 TYR 14 0.840 -8.032 -27.029 47.822 -99.200 -91.000 PHE 21 1.000 -13.073 -26.655 43.164 -99.200 -91.000 HIS 24 0.900 -18.109 -29.477 39.935 -99.200 -91.000 TRP 25 1.040 -26.069 -31.290 39.525 -99.200 -91.000 TRP6 25 1.020 -28.250 -30.387 39.353 -99.200 -91.000 TYR 26 0.840 -21.313 -26.686 44.975 -99.200 -91.000 HIS 59 0.900 -40.492 -24.592 39.581 -99.200 -91.000 HIS 67 0.900 -37.875 -0.720 38.855 -99.200 -91.000 TYR 79 0.840 -49.822 -9.768 45.571 -99.200 -91.000 TRP 87 1.040 -39.638 -6.406 48.448 -99.200 -91.000 TRP6 87 1.020 -38.630 -4.342 49.044 -99.200 -91.000 TYR 88 0.840 -38.940 0.470 45.797 -99.200 -91.000 HIS 89 0.900 -40.354 0.351 42.090 -99.200 -91.000 TRP 91 1.040 -40.623 -4.126 37.365 -99.200 -91.000 TRP6 91 1.020 -38.761 -4.223 35.911 -99.200 -91.000 TYR 93 0.840 -39.051 -10.622 38.249 -99.200 -91.000 TRP 95 1.040 -42.432 -18.833 42.450 -99.200 -91.000 TRP6 95 1.020 -40.655 -18.251 43.904 -99.200 -91.000 HIS 115 0.900 -35.712 -6.678 30.706 -99.200 -91.000 TYR 120 0.840 -29.064 -19.964 40.755 -99.200 -91.000 PHE 130 1.000 -28.034 -32.979 46.189 -99.200 -91.000 PHE 132 1.000 -24.646 -27.337 36.818 -99.200 -91.000 HIS 139 0.900 -21.892 -32.008 36.100 -99.200 -91.000 PHE 149 1.000 -26.529 -38.717 49.282 -99.200 -91.000 HIS 157 0.900 -33.980 -40.372 57.932 -99.200 -91.000 HIS 160 0.900 -29.325 -27.063 56.965 -99.200 -91.000 TRP 167 1.040 -14.834 -23.907 49.574 -99.200 -91.000 TRP6 167 1.020 -14.179 -25.921 48.514 -99.200 -91.000 PHE 175 1.000 -9.301 -37.729 51.562 -99.200 -91.000 HIS 179 0.900 -10.351 -35.573 61.552 -99.200 -91.000 PHE 181 1.000 -3.893 -35.853 70.102 -99.200 -91.000 HIS 183 0.900 -13.426 -36.164 65.880 -99.200 -91.000 PHE 200 1.000 -4.984 -44.153 61.423 -99.200 -91.000 PHE 222 1.000 -12.464 -44.898 46.921 -99.200 -91.000 HIS 228 0.900 -2.894 -49.965 51.771 -99.200 -91.000 PHE 233 1.000 -6.288 -48.724 68.706 -99.200 -91.000 HIS 246 0.900 -12.921 -45.875 73.390 -99.200 -91.000 TRP 259 1.040 -16.136 -39.399 46.733 -99.200 -91.000 TRP6 259 1.020 -15.341 -40.962 45.146 -99.200 -91.000 PHE 269 1.000 -17.823 -41.886 62.475 -99.200 -91.000 PHE 277 1.000 -23.178 -41.162 51.982 -99.200 -91.000 TRP 279 1.040 -22.674 -32.470 49.576 -99.200 -91.000 TRP6 279 1.020 -23.771 -34.502 50.088 -99.200 -91.000 TYR 280 0.840 -16.836 -30.844 54.513 -99.200 -91.000 HIS 287 0.900 -19.581 -16.455 57.298 -99.200 -91.000 HIS 288 0.900 -17.610 -24.821 56.255 -99.200 -91.000 TYR 290 0.840 -20.237 -30.611 59.398 -99.200 -91.000 PHE 307 1.000 -30.917 -44.220 59.261 -99.200 -91.000 PHE 311 1.000 -30.600 -38.189 61.435 -99.200 -91.000 TRP 315 1.040 -27.421 -43.764 65.100 -99.200 -91.000 TRP6 315 1.020 -25.537 -44.669 66.215 -99.200 -91.000 PHE 323 1.000 -15.983 -38.856 65.734 -99.200 -91.000 PHE 337 1.000 -0.657 -21.271 58.748 -99.200 -91.000 TYR 338 0.840 -4.237 -23.566 55.696 -99.200 -91.000 TRP 344 1.040 -3.872 -22.043 50.677 -99.200 -91.000 TRP6 344 1.020 -5.095 -23.984 51.244 -99.200 -91.000 PHE 350 1.000 1.536 -35.631 60.458 -99.200 -91.000 TRP 359 1.040 -9.445 -31.966 48.490 -99.200 -91.000 TRP6 359 1.020 -11.379 -32.083 47.132 -99.200 -91.000 TYR 366 0.840 -9.151 -34.894 36.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gkqA1 ALA 8 HA -0.01 -0.03 0.25 -0.75 4.34 3.80 3gkqA1 ALA 8 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 3gkqA1 GLY 9 H -0.01 0.18 0.14 -0.55 8.43 8.18 3gkqA1 GLY 9 HA2 -0.03 0.12 0.49 -0.51 4.01 4.09 3gkqA1 GLY 9 HA3 -0.02 0.08 0.34 -0.51 4.01 3.90 3gkqA1 ILE 10 H -0.01 0.07 -0.19 -0.55 8.25 7.57 3gkqA1 ILE 10 HA -0.01 0.10 0.41 -0.75 4.18 3.92 3gkqA1 ILE 10 HB -0.00 -0.02 0.08 -0.04 1.89 1.90 3gkqA1 ILE 10 HG12 0.01 0.03 -0.02 -0.04 1.49 1.47 3gkqA1 ILE 10 HG13 0.01 0.05 -0.10 -0.04 1.21 1.13 3gkqA1 ILE 10 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 3gkqA1 ILE 10 HD13 0.01 -0.00 0.03 -0.04 0.88 0.88 3gkqA1 ALA 11 H -0.02 0.13 -0.35 -0.55 8.40 7.62 3gkqA1 ALA 11 HA -0.02 0.13 0.47 -0.75 4.34 4.17 3gkqA1 ALA 11 HB3 -0.01 0.07 0.07 -0.04 1.41 1.50 3gkqA1 GLU 12 H -0.05 0.42 -0.08 -0.55 8.60 8.34 3gkqA1 GLU 12 HA -0.11 0.06 0.37 -0.75 4.29 3.86 3gkqA1 GLU 12 HB2 -0.05 0.06 0.11 -0.04 2.09 2.17 3gkqA1 GLU 12 HB3 -0.05 0.02 0.16 -0.04 1.99 2.08 3gkqA1 GLU 12 HG2 -0.08 0.00 0.01 -0.04 2.34 2.23 3gkqA1 GLU 12 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 3gkqA1 ARG 13 H -0.06 0.51 -0.17 -0.55 8.46 8.19 3gkqA1 ARG 13 HA -0.08 0.01 0.38 -0.75 4.34 3.90 3gkqA1 ARG 13 HB2 -0.03 0.09 0.14 -0.04 1.90 2.06 3gkqA1 ARG 13 HB3 -0.04 -0.02 -0.03 -0.04 1.80 1.67 3gkqA1 ARG 13 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 3gkqA1 ARG 13 HG3 -0.03 0.07 0.07 -0.04 1.67 1.73 3gkqA1 ARG 13 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 3gkqA1 ARG 13 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 3gkqA1 ARG 14 H -0.07 0.35 -0.34 -0.55 8.46 7.84 3gkqA1 ARG 14 HA -0.04 0.02 0.50 -0.75 4.34 4.06 3gkqA1 ARG 14 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 3gkqA1 ARG 14 HB3 -0.03 0.08 0.21 -0.04 1.80 2.02 3gkqA1 ARG 14 HG2 0.09 0.05 -0.27 -0.04 1.67 1.50 3gkqA1 ARG 14 HG3 0.13 -0.09 0.04 -0.04 1.67 1.71 3gkqA1 ARG 14 HD2 0.10 -0.08 0.00 -0.04 3.22 3.21 3gkqA1 ARG 14 HD3 0.11 0.07 0.01 -0.04 3.22 3.36 3gkqA1 THR 15 H -0.30 0.60 -0.09 -0.55 8.28 7.95 3gkqA1 THR 15 HA -1.77 0.13 0.67 -0.75 4.39 2.67 3gkqA1 THR 15 HB -0.97 -0.08 0.01 -0.04 4.32 3.24 3gkqA1 THR 15 HG23 -0.33 0.01 -0.09 -0.04 1.22 0.78 3gkqA1 ARG 16 H -0.32 0.34 -0.35 -0.55 8.46 7.58 3gkqA1 ARG 16 HA -0.23 -0.01 0.35 -0.75 4.34 3.70 3gkqA1 ARG 16 HB2 -0.14 0.15 0.15 -0.04 1.90 2.01 3gkqA1 ARG 16 HB3 -0.15 0.02 0.10 -0.04 1.80 1.73 3gkqA1 ARG 16 HG2 -0.10 -0.01 -0.25 -0.04 1.67 1.28 3gkqA1 ARG 16 HG3 -0.10 -0.04 0.01 -0.04 1.67 1.49 3gkqA1 ARG 16 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.12 3gkqA1 ARG 16 HD3 -0.06 -0.04 -0.03 -0.04 3.22 3.05 3gkqA1 ALA 17 H -0.24 0.20 -0.20 -0.55 8.40 7.61 3gkqA1 ALA 17 HA -0.06 0.06 0.40 -0.75 4.34 3.98 3gkqA1 ALA 17 HB3 0.06 0.01 0.05 -0.04 1.41 1.48 3gkqA1 TRP 18 H -0.59 0.50 -0.49 -0.55 7.97 6.84 3gkqA1 TRP 18 HA -0.11 0.24 0.89 -0.75 4.62 4.89 3gkqA1 TRP 18 HB2 -0.16 -0.11 0.15 -0.04 3.23 3.08 3gkqA1 TRP 18 HB3 -0.21 0.08 -0.34 -0.04 3.23 2.72 3gkqA1 TRP 18 HD1 -0.08 -0.03 -0.30 -0.04 7.22 6.78 3gkqA1 TRP 18 HE1 0.00 0.01 -0.02 -0.04 10.20 10.16 3gkqA1 TRP 18 HE3 -0.17 -0.08 -0.04 -0.04 7.59 7.25 3gkqA1 TRP 18 HZ2 0.10 0.00 -0.06 -0.04 7.44 7.44 3gkqA1 TRP 18 HZ3 0.31 -0.07 -0.02 -0.04 7.13 7.32 3gkqA1 TRP 18 HH2 0.27 0.19 0.02 -0.04 7.19 7.63 3gkqA1 ALA 19 H -0.12 0.44 -0.02 -0.55 8.40 8.15 3gkqA1 ALA 19 HA -0.13 0.02 0.39 -0.75 4.34 3.88 3gkqA1 ALA 19 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 3gkqA1 PRO 20 HA 0.04 0.04 0.43 -0.51 4.44 4.43 3gkqA1 PRO 20 HB2 0.06 0.05 0.05 -0.04 2.28 2.40 3gkqA1 PRO 20 HB3 0.05 0.03 0.06 -0.04 2.02 2.13 3gkqA1 PRO 20 HG2 -0.03 0.19 0.02 -0.04 2.03 2.17 3gkqA1 PRO 20 HG3 -0.01 -0.01 0.02 -0.04 2.03 1.99 3gkqA1 PRO 20 HD2 0.02 0.11 -0.10 -0.04 3.68 3.66 3gkqA1 PRO 20 HD3 -0.03 0.10 0.09 -0.04 3.65 3.76 3gkqA1 TYR 21 H 0.17 0.22 -0.32 -0.55 8.29 7.81 3gkqA1 TYR 21 HA 0.12 0.04 0.36 -0.75 4.56 4.33 3gkqA1 TYR 21 HB2 -0.08 0.05 0.10 -0.04 3.06 3.08 3gkqA1 TYR 21 HB3 -0.08 0.23 0.13 -0.04 2.98 3.22 3gkqA1 TYR 21 HD2 -0.28 0.04 -0.08 -0.04 7.15 6.79 3gkqA1 TYR 21 HE2 -0.08 -0.01 -0.08 -0.04 6.85 6.64 3gkqA1 ILE 22 H -0.06 0.39 -0.22 -0.55 8.25 7.81 3gkqA1 ILE 22 HA -0.87 -0.02 0.37 -0.75 4.18 2.92 3gkqA1 ILE 22 HB -0.15 0.21 0.17 -0.04 1.89 2.07 3gkqA1 ILE 22 HG12 -1.03 -0.09 0.02 -0.04 1.49 0.35 3gkqA1 ILE 22 HG13 -0.07 0.15 0.04 -0.04 1.21 1.28 3gkqA1 ILE 22 HG23 -0.12 -0.03 -0.09 -0.04 0.93 0.65 3gkqA1 ILE 22 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.66 3gkqA1 ASP 23 H -0.06 0.35 -0.32 -0.55 8.40 7.82 3gkqA1 ASP 23 HA -0.01 0.07 0.62 -0.75 4.63 4.55 3gkqA1 ASP 23 HB2 0.02 0.11 0.11 -0.04 2.71 2.92 3gkqA1 ASP 23 HB3 0.02 -0.07 0.10 -0.04 2.70 2.70 3gkqA1 ALA 24 H -0.05 0.37 -0.35 -0.55 8.40 7.82 3gkqA1 ALA 24 HA 0.06 0.10 0.54 -0.75 4.34 4.28 3gkqA1 ALA 24 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 3gkqA1 LYS 25 H 0.05 0.56 -0.18 -0.55 8.42 8.29 3gkqA1 LYS 25 HA 0.11 0.03 0.40 -0.75 4.32 4.10 3gkqA1 LYS 25 HB2 0.07 0.11 0.11 -0.04 1.87 2.11 3gkqA1 LYS 25 HB3 0.08 -0.00 0.11 -0.04 1.79 1.94 3gkqA1 LYS 25 HG2 0.11 -0.10 0.02 -0.04 1.46 1.45 3gkqA1 LYS 25 HG3 0.09 -0.02 0.17 -0.04 1.46 1.66 3gkqA1 LYS 25 HD2 0.07 -0.03 0.06 -0.04 1.69 1.75 3gkqA1 LYS 25 HD3 0.07 -0.06 0.08 -0.04 1.68 1.73 3gkqA1 LYS 25 HE2 0.10 -0.01 0.10 -0.04 2.99 3.14 3gkqA1 LYS 25 HE3 0.08 0.05 0.07 -0.04 2.99 3.16 3gkqA1 LEU 26 H 0.09 0.23 -0.19 -0.55 8.37 7.94 3gkqA1 LEU 26 HA 0.08 0.10 0.69 -0.75 4.35 4.46 3gkqA1 LEU 26 HB2 0.04 -0.02 -0.07 -0.04 1.64 1.55 3gkqA1 LEU 26 HB3 -0.01 0.09 -0.16 -0.04 1.64 1.52 3gkqA1 LEU 26 HG -0.02 0.02 -0.30 -0.04 1.64 1.29 3gkqA1 LEU 26 HD13 0.05 -0.01 -0.25 -0.04 0.93 0.68 3gkqA1 LEU 26 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.63 3gkqA1 GLY 27 H 0.12 0.34 -0.37 -0.55 8.43 7.98 3gkqA1 GLY 27 HA2 -1.08 0.08 0.35 -0.51 4.01 2.84 3gkqA1 GLY 27 HA3 -0.72 0.14 0.71 -0.51 4.01 3.63 3gkqA1 PHE 28 H -0.23 0.19 0.21 -0.55 8.34 7.96 3gkqA1 PHE 28 HA 0.08 0.20 1.10 -0.75 4.62 5.25 3gkqA1 PHE 28 HB2 0.03 -0.03 0.18 -0.04 3.15 3.30 3gkqA1 PHE 28 HB3 0.22 0.04 0.07 -0.04 3.06 3.35 3gkqA1 PHE 28 HD2 0.08 0.09 0.05 -0.04 7.28 7.47 3gkqA1 PHE 28 HE2 0.27 -0.01 -0.09 -0.04 7.38 7.51 3gkqA1 PHE 28 HZ 0.27 -0.07 -0.13 -0.04 7.32 7.36 3gkqA1 ARG 29 H 0.23 0.40 -0.02 -0.55 8.46 8.53 3gkqA1 ARG 29 HA 0.08 0.13 0.54 -0.75 4.34 4.34 3gkqA1 ARG 29 HB2 0.06 -0.04 -0.21 -0.04 1.90 1.66 3gkqA1 ARG 29 HB3 0.06 -0.02 -0.22 -0.04 1.80 1.58 3gkqA1 ARG 29 HG2 -0.04 -0.07 0.03 -0.04 1.67 1.55 3gkqA1 ARG 29 HG3 -0.02 0.04 -0.09 -0.04 1.67 1.55 3gkqA1 ARG 29 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 3gkqA1 ARG 29 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 3gkqA1 ASN 30 H -0.20 0.77 0.50 -0.55 8.53 9.06 3gkqA1 ASN 30 HA -0.61 -0.06 0.28 -0.75 4.76 3.61 3gkqA1 ASN 30 HB2 -0.06 0.39 0.16 -0.04 2.88 3.32 3gkqA1 ASN 30 HB3 0.06 -0.06 0.22 -0.04 2.79 2.98 3gkqA1 ASN 30 HD21 0.02 -0.15 -0.00 -0.04 7.03 6.86 3gkqA1 ASN 30 HD22 0.02 0.66 -0.02 -0.04 7.74 8.36 3gkqA1 HIS 31 H -0.31 0.31 0.12 -0.55 8.41 7.98 3gkqA1 HIS 31 HA 0.23 0.10 0.68 -0.75 4.63 4.89 3gkqA1 HIS 31 HB2 -0.07 0.10 -0.08 -0.04 3.26 3.17 3gkqA1 HIS 31 HB3 -0.13 0.08 0.05 -0.04 3.20 3.15 3gkqA1 HIS 31 HD2 0.18 0.11 -0.50 -0.04 6.97 6.71 3gkqA1 HIS 31 HE1 0.04 0.07 -0.01 -0.04 7.75 7.80 3gkqA1 TRP 32 H 0.45 0.14 0.11 -0.55 7.97 8.12 3gkqA1 TRP 32 HA 0.21 0.22 0.69 -0.75 4.62 4.98 3gkqA1 TRP 32 HB2 0.12 0.03 0.02 -0.04 3.23 3.37 3gkqA1 TRP 32 HB3 0.20 -0.03 -0.17 -0.04 3.23 3.19 3gkqA1 TRP 32 HD1 0.03 0.04 -0.17 -0.04 7.22 7.08 3gkqA1 TRP 32 HE1 -0.35 0.42 -0.24 -0.04 10.20 9.99 3gkqA1 TRP 32 HE3 0.24 -0.00 -0.65 -0.04 7.59 7.14 3gkqA1 TRP 32 HZ2 -0.20 0.04 -0.16 -0.04 7.44 7.08 3gkqA1 TRP 32 HZ3 0.15 0.12 -0.54 -0.04 7.13 6.82 3gkqA1 TRP 32 HH2 0.01 -0.00 -0.34 -0.04 7.19 6.81 3gkqA1 TYR 33 H 0.51 0.54 0.30 -0.55 8.29 9.09 3gkqA1 TYR 33 HA 0.27 0.21 0.82 -0.75 4.56 5.12 3gkqA1 TYR 33 HB2 0.07 -0.03 0.05 -0.04 3.06 3.10 3gkqA1 TYR 33 HB3 0.03 0.06 -0.03 -0.04 2.98 3.00 3gkqA1 TYR 33 HD2 0.09 -0.01 -0.04 -0.04 7.15 7.15 3gkqA1 TYR 33 HE2 -0.03 0.06 0.03 -0.04 6.85 6.86 3gkqA1 PRO 34 HA -0.75 0.17 0.58 -0.51 4.44 3.93 3gkqA1 PRO 34 HB2 -0.94 -0.01 -0.12 -0.04 2.28 1.16 3gkqA1 PRO 34 HB3 -2.13 0.01 -0.09 -0.04 2.02 -0.22 3gkqA1 PRO 34 HG2 -0.69 0.01 0.06 -0.04 2.03 1.37 3gkqA1 PRO 34 HG3 -2.45 0.05 -0.02 -0.04 2.03 -0.44 3gkqA1 PRO 34 HD2 -0.07 0.11 0.21 -0.04 3.68 3.90 3gkqA1 PRO 34 HD3 -0.33 0.18 0.04 -0.04 3.65 3.50 3gkqA1 VAL 35 H -0.27 0.48 0.34 -0.55 8.24 8.23 3gkqA1 VAL 35 HA -0.19 0.25 1.04 -0.75 4.13 4.48 3gkqA1 VAL 35 HB -0.12 -0.05 -0.03 -0.04 2.12 1.88 3gkqA1 VAL 35 HG13 -0.06 0.03 -0.28 -0.04 0.97 0.62 3gkqA1 VAL 35 HG23 -0.09 0.04 -0.12 -0.04 0.95 0.74 3gkqA1 ARG 36 H -0.21 0.19 0.24 -0.55 8.46 8.12 3gkqA1 ARG 36 HA -0.16 0.12 0.55 -0.75 4.34 4.10 3gkqA1 ARG 36 HB2 -0.10 0.01 -0.48 -0.04 1.90 1.30 3gkqA1 ARG 36 HB3 -0.06 0.00 -0.20 -0.04 1.80 1.50 3gkqA1 ARG 36 HG2 -0.01 0.03 -0.13 -0.04 1.67 1.52 3gkqA1 ARG 36 HG3 0.06 -0.15 0.12 -0.04 1.67 1.66 3gkqA1 ARG 36 HD2 -0.06 -0.00 -0.14 -0.04 3.22 2.98 3gkqA1 ARG 36 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 3gkqA1 LEU 37 H 0.10 0.15 0.12 -0.55 8.37 8.19 3gkqA1 LEU 37 HA -0.04 0.30 0.76 -0.75 4.35 4.62 3gkqA1 LEU 37 HB2 0.03 -0.09 0.10 -0.04 1.64 1.64 3gkqA1 LEU 37 HB3 0.01 0.03 0.13 -0.04 1.64 1.77 3gkqA1 LEU 37 HG 0.16 -0.05 -0.00 -0.04 1.64 1.71 3gkqA1 LEU 37 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 3gkqA1 LEU 37 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 3gkqA1 SER 38 H -0.03 0.69 0.06 -0.55 8.46 8.63 3gkqA1 SER 38 HA -0.04 0.08 0.18 -0.75 4.49 3.96 3gkqA1 SER 38 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.90 3gkqA1 SER 38 HB3 -0.03 0.05 -0.10 -0.04 3.93 3.81 3gkqA1 ALA 39 H -0.01 0.09 -0.25 -0.55 8.40 7.68 3gkqA1 ALA 39 HA -0.02 0.08 0.28 -0.75 4.34 3.93 3gkqA1 ALA 39 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 3gkqA1 GLU 40 H -0.00 0.41 -0.47 -0.55 8.60 7.99 3gkqA1 GLU 40 HA -0.00 0.09 0.53 -0.75 4.29 4.16 3gkqA1 GLU 40 HB2 0.02 0.09 0.03 -0.04 2.09 2.19 3gkqA1 GLU 40 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 3gkqA1 GLU 40 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 3gkqA1 GLU 40 HG3 0.03 -0.11 -0.01 -0.04 2.34 2.21 3gkqA1 VAL 41 H -0.03 0.45 -0.45 -0.55 8.24 7.66 3gkqA1 VAL 41 HA -0.05 0.20 0.76 -0.75 4.13 4.29 3gkqA1 VAL 41 HB -0.05 0.02 0.07 -0.04 2.12 2.12 3gkqA1 VAL 41 HG13 -0.08 -0.02 -0.26 -0.04 0.97 0.57 3gkqA1 VAL 41 HG23 -0.04 0.02 -0.25 -0.04 0.95 0.63 3gkqA1 ALA 42 H -0.05 0.27 -0.14 -0.55 8.40 7.93 3gkqA1 ALA 42 HA -0.05 0.11 0.59 -0.75 4.34 4.23 3gkqA1 ALA 42 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 3gkqA1 GLU 43 H -0.04 0.09 0.10 -0.55 8.60 8.19 3gkqA1 GLU 43 HA -0.08 0.08 0.42 -0.75 4.29 3.96 3gkqA1 GLU 43 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 3gkqA1 GLU 43 HB3 -0.03 0.03 0.10 -0.04 1.99 2.05 3gkqA1 GLU 43 HG2 -0.02 -0.00 -0.00 -0.04 2.34 2.27 3gkqA1 GLU 43 HG3 -0.03 0.09 -0.14 -0.04 2.34 2.22 3gkqA1 ALA 44 H -0.12 0.73 0.38 -0.55 8.40 8.85 3gkqA1 ALA 44 HA -0.13 -0.01 0.36 -0.75 4.34 3.80 3gkqA1 ALA 44 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 3gkqA1 SER 45 H -0.12 0.20 -0.37 -0.55 8.46 7.62 3gkqA1 SER 45 HA -0.03 0.16 0.79 -0.75 4.49 4.65 3gkqA1 SER 45 HB2 -0.04 0.08 -0.25 -0.04 3.95 3.71 3gkqA1 SER 45 HB3 -0.05 -0.09 0.02 -0.04 3.93 3.77 3gkqA1 PRO 46 HA -0.12 0.34 0.61 -0.51 4.44 4.76 3gkqA1 PRO 46 HB2 0.14 -0.03 0.01 -0.04 2.28 2.36 3gkqA1 PRO 46 HB3 0.28 -0.00 -0.04 -0.04 2.02 2.22 3gkqA1 PRO 46 HG2 0.27 -0.02 -0.07 -0.04 2.03 2.16 3gkqA1 PRO 46 HG3 -0.12 -0.01 -0.05 -0.04 2.03 1.80 3gkqA1 PRO 46 HD2 0.03 0.13 0.04 -0.04 3.68 3.84 3gkqA1 PRO 46 HD3 -0.05 0.08 -0.40 -0.04 3.65 3.23 3gkqA1 VAL 47 H -0.01 0.55 0.31 -0.55 8.24 8.54 3gkqA1 VAL 47 HA 0.01 0.22 0.99 -0.75 4.13 4.60 3gkqA1 VAL 47 HB -0.02 -0.13 0.09 -0.04 2.12 2.02 3gkqA1 VAL 47 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 3gkqA1 VAL 47 HG23 -0.02 0.14 -0.02 -0.04 0.95 1.00 3gkqA1 PRO 48 HA 0.03 0.21 0.92 -0.51 4.44 5.09 3gkqA1 PRO 48 HB2 0.01 0.03 0.02 -0.04 2.28 2.31 3gkqA1 PRO 48 HB3 0.05 -0.11 0.08 -0.04 2.02 1.99 3gkqA1 PRO 48 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 3gkqA1 PRO 48 HG3 0.02 0.04 0.05 -0.04 2.03 2.09 3gkqA1 PRO 48 HD2 0.01 0.14 0.27 -0.04 3.68 4.06 3gkqA1 PRO 48 HD3 0.04 0.11 0.07 -0.04 3.65 3.83 3gkqA1 VAL 49 H -0.02 0.74 0.46 -0.55 8.24 8.86 3gkqA1 VAL 49 HA -0.04 0.15 0.70 -0.75 4.13 4.18 3gkqA1 VAL 49 HB -0.08 0.01 0.03 -0.04 2.12 2.04 3gkqA1 VAL 49 HG13 -0.06 0.01 -0.30 -0.04 0.97 0.57 3gkqA1 VAL 49 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.62 3gkqA1 GLN 50 H -0.06 0.28 0.15 -0.55 8.47 8.29 3gkqA1 GLN 50 HA -0.07 0.34 0.96 -0.75 4.36 4.85 3gkqA1 GLN 50 HB2 -0.03 -0.04 -0.17 -0.04 2.15 1.87 3gkqA1 GLN 50 HB3 -0.04 -0.06 0.03 -0.04 2.02 1.91 3gkqA1 GLN 50 HG2 -0.03 0.08 -0.30 -0.04 2.40 2.10 3gkqA1 GLN 50 HG3 -0.03 0.04 -0.47 -0.04 2.39 1.89 3gkqA1 GLN 50 HE21 -0.01 -0.09 -0.13 -0.04 6.97 6.71 3gkqA1 GLN 50 HE22 -0.00 0.26 -0.13 -0.04 7.69 7.78 3gkqA1 LEU 51 H -0.09 0.56 0.24 -0.55 8.37 8.53 3gkqA1 LEU 51 HA -0.10 0.29 0.92 -0.75 4.35 4.71 3gkqA1 LEU 51 HB2 -0.19 0.08 0.07 -0.04 1.64 1.56 3gkqA1 LEU 51 HB3 -0.11 -0.03 -0.17 -0.04 1.64 1.28 3gkqA1 LEU 51 HG -0.14 0.01 -0.22 -0.04 1.64 1.25 3gkqA1 LEU 51 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 3gkqA1 LEU 51 HD23 -0.17 0.00 -0.09 -0.04 0.89 0.58 3gkqA1 LEU 52 H -0.16 0.69 0.03 -0.55 8.37 8.38 3gkqA1 LEU 52 HA -0.15 0.10 0.21 -0.75 4.35 3.76 3gkqA1 LEU 52 HB2 -0.15 0.05 -0.26 -0.04 1.64 1.24 3gkqA1 LEU 52 HB3 -0.11 -0.05 0.17 -0.04 1.64 1.60 3gkqA1 LEU 52 HG -0.37 0.29 0.14 -0.04 1.64 1.65 3gkqA1 LEU 52 HD13 -0.80 0.01 -0.03 -0.04 0.93 0.07 3gkqA1 LEU 52 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.54 3gkqA1 GLY 53 H -0.04 0.47 -0.38 -0.55 8.43 7.94 3gkqA1 GLY 53 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 3gkqA1 GLY 53 HA3 -0.00 0.02 0.40 -0.51 4.01 3.92 3gkqA1 GLU 54 H -0.03 0.58 -0.46 -0.55 8.60 8.14 3gkqA1 GLU 54 HA 0.02 0.09 0.86 -0.75 4.29 4.50 3gkqA1 GLU 54 HB2 0.02 0.14 0.06 -0.04 2.09 2.26 3gkqA1 GLU 54 HB3 0.11 -0.04 -0.08 -0.04 1.99 1.94 3gkqA1 GLU 54 HG2 0.06 -0.05 -0.07 -0.04 2.34 2.24 3gkqA1 GLU 54 HG3 0.02 0.15 -0.18 -0.04 2.34 2.29 3gkqA1 LYS 55 H 0.01 0.14 0.15 -0.55 8.42 8.18 3gkqA1 LYS 55 HA -0.03 0.24 0.90 -0.75 4.32 4.67 3gkqA1 LYS 55 HB2 0.01 -0.05 0.17 -0.04 1.87 1.97 3gkqA1 LYS 55 HB3 0.01 0.01 0.06 -0.04 1.79 1.82 3gkqA1 LYS 55 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.38 3gkqA1 LYS 55 HG3 -0.00 0.02 -0.08 -0.04 1.46 1.36 3gkqA1 LYS 55 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 3gkqA1 LYS 55 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 3gkqA1 LYS 55 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 3gkqA1 LYS 55 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3gkqA1 VAL 56 H -0.07 0.81 0.43 -0.55 8.24 8.86 3gkqA1 VAL 56 HA -0.04 0.13 1.04 -0.75 4.13 4.50 3gkqA1 VAL 56 HB -0.20 -0.02 -0.07 -0.04 2.12 1.79 3gkqA1 VAL 56 HG13 -0.22 0.02 -0.23 -0.04 0.97 0.50 3gkqA1 VAL 56 HG23 -0.62 0.03 -0.36 -0.04 0.95 -0.05 3gkqA1 LEU 57 H 0.08 0.81 0.27 -0.55 8.37 8.99 3gkqA1 LEU 57 HA 0.10 0.17 0.95 -0.75 4.35 4.82 3gkqA1 LEU 57 HB2 0.13 -0.06 -0.10 -0.04 1.64 1.56 3gkqA1 LEU 57 HB3 0.38 -0.01 -0.07 -0.04 1.64 1.89 3gkqA1 LEU 57 HG 0.14 -0.10 -0.11 -0.04 1.64 1.52 3gkqA1 LEU 57 HD13 0.32 -0.02 -0.20 -0.04 0.93 0.99 3gkqA1 LEU 57 HD23 0.20 0.07 -0.29 -0.04 0.89 0.83 3gkqA1 LEU 58 H 0.07 0.69 0.25 -0.55 8.37 8.84 3gkqA1 LEU 58 HA 0.09 0.37 1.07 -0.75 4.35 5.12 3gkqA1 LEU 58 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 3gkqA1 LEU 58 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.58 3gkqA1 LEU 58 HG -0.01 0.02 -0.15 -0.04 1.64 1.45 3gkqA1 LEU 58 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.67 3gkqA1 LEU 58 HD23 0.01 -0.00 -0.22 -0.04 0.89 0.64 3gkqA1 ASN 59 H -0.17 0.56 0.31 -0.55 8.53 8.69 3gkqA1 ASN 59 HA -0.35 0.13 0.35 -0.75 4.76 4.14 3gkqA1 ASN 59 HB2 -1.58 0.07 -0.29 -0.04 2.88 1.04 3gkqA1 ASN 59 HB3 -1.85 -0.03 -0.16 -0.04 2.79 0.70 3gkqA1 ASN 59 HD21 -0.47 0.01 -0.10 -0.04 7.03 6.43 3gkqA1 ASN 59 HD22 -2.26 -0.02 -0.19 -0.04 7.74 5.23 3gkqA1 ARG 60 H -0.26 0.24 -0.01 -0.55 8.46 7.88 3gkqA1 ARG 60 HA -0.17 0.34 0.67 -0.75 4.34 4.43 3gkqA1 ARG 60 HB2 -0.11 0.15 -0.38 -0.04 1.90 1.52 3gkqA1 ARG 60 HB3 -0.11 0.08 -0.54 -0.04 1.80 1.18 3gkqA1 ARG 60 HG2 -0.07 -0.26 -0.36 -0.04 1.67 0.94 3gkqA1 ARG 60 HG3 -0.09 0.01 -0.63 -0.04 1.67 0.92 3gkqA1 ARG 60 HD2 -0.07 0.33 -0.16 -0.04 3.22 3.29 3gkqA1 ARG 60 HD3 -0.05 -0.13 -0.11 -0.04 3.22 2.88 3gkqA1 VAL 61 H -0.08 0.85 0.12 -0.55 8.24 8.58 3gkqA1 VAL 61 HA -0.05 0.08 0.94 -0.75 4.13 4.34 3gkqA1 VAL 61 HB 0.17 0.05 0.09 -0.04 2.12 2.39 3gkqA1 VAL 61 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 3gkqA1 VAL 61 HG23 -0.18 0.01 -0.20 -0.04 0.95 0.54 3gkqA1 ASP 62 H -0.01 0.17 0.11 -0.55 8.40 8.12 3gkqA1 ASP 62 HA 0.00 0.04 0.33 -0.75 4.63 4.24 3gkqA1 ASP 62 HB2 0.04 0.19 0.02 -0.04 2.71 2.92 3gkqA1 ASP 62 HB3 0.02 0.03 0.22 -0.04 2.70 2.92 3gkqA1 GLY 63 H -0.03 0.04 -0.28 -0.55 8.43 7.60 3gkqA1 GLY 63 HA2 -0.04 -0.00 0.20 -0.51 4.01 3.65 3gkqA1 GLY 63 HA3 -0.03 0.10 0.31 -0.51 4.01 3.89 3gkqA1 VAL 64 H -0.05 0.43 -0.80 -0.55 8.24 7.26 3gkqA1 VAL 64 HA -0.11 0.15 0.88 -0.75 4.13 4.30 3gkqA1 VAL 64 HB -0.09 0.05 0.08 -0.04 2.12 2.12 3gkqA1 VAL 64 HG13 -0.27 0.01 -0.13 -0.04 0.97 0.54 3gkqA1 VAL 64 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 3gkqA1 VAL 65 H -0.15 0.14 0.11 -0.55 8.24 7.80 3gkqA1 VAL 65 HA -0.18 0.19 0.66 -0.75 4.13 4.05 3gkqA1 VAL 65 HB -0.06 -0.04 0.03 -0.04 2.12 2.01 3gkqA1 VAL 65 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.67 3gkqA1 VAL 65 HG23 -0.07 0.00 -0.10 -0.04 0.95 0.75 3gkqA1 HIS 66 H -0.07 0.71 0.43 -0.55 8.41 8.93 3gkqA1 HIS 66 HA 0.12 0.20 0.88 -0.75 4.63 5.07 3gkqA1 HIS 66 HB2 0.11 -0.08 -0.02 -0.04 3.26 3.23 3gkqA1 HIS 66 HB3 0.28 0.21 -0.08 -0.04 3.20 3.55 3gkqA1 HIS 66 HD2 -0.00 -0.07 -0.10 -0.04 6.97 6.75 3gkqA1 HIS 66 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.74 3gkqA1 ALA 67 H 0.31 0.29 0.18 -0.55 8.40 8.63 3gkqA1 ALA 67 HA 0.24 0.31 0.94 -0.75 4.34 5.07 3gkqA1 ALA 67 HB3 0.14 0.03 -0.09 -0.04 1.41 1.45 3gkqA1 ILE 68 H 0.26 0.55 0.30 -0.55 8.25 8.81 3gkqA1 ILE 68 HA 0.24 0.30 1.05 -0.75 4.18 5.01 3gkqA1 ILE 68 HB -0.02 -0.00 0.06 -0.04 1.89 1.89 3gkqA1 ILE 68 HG12 0.32 0.10 -0.01 -0.04 1.49 1.86 3gkqA1 ILE 68 HG13 0.05 -0.04 -0.29 -0.04 1.21 0.90 3gkqA1 ILE 68 HG23 0.14 -0.01 -0.19 -0.04 0.93 0.82 3gkqA1 ILE 68 HD13 -0.51 -0.03 -0.15 -0.04 0.88 0.15 3gkqA1 ALA 69 H 0.13 0.51 0.26 -0.55 8.40 8.75 3gkqA1 ALA 69 HA 0.18 0.16 0.56 -0.75 4.34 4.49 3gkqA1 ALA 69 HB3 0.06 -0.01 0.18 -0.04 1.41 1.60 3gkqA1 ASP 70 H 0.04 0.75 0.23 -0.55 8.40 8.87 3gkqA1 ASP 70 HA 0.02 0.06 0.52 -0.75 4.63 4.47 3gkqA1 ASP 70 HB2 0.04 0.01 -0.43 -0.04 2.71 2.29 3gkqA1 ASP 70 HB3 0.03 0.04 -0.06 -0.04 2.70 2.66 3gkqA1 ARG 71 H -0.06 0.52 -0.34 -0.55 8.46 8.03 3gkqA1 ARG 71 HA -0.01 0.17 0.68 -0.75 4.34 4.43 3gkqA1 ARG 71 HB2 0.00 0.07 -0.26 -0.04 1.90 1.68 3gkqA1 ARG 71 HB3 -0.02 -0.05 -0.11 -0.04 1.80 1.58 3gkqA1 ARG 71 HG2 -0.04 0.04 -0.31 -0.04 1.67 1.32 3gkqA1 ARG 71 HG3 -0.02 0.16 -0.23 -0.04 1.67 1.54 3gkqA1 ARG 71 HD2 -0.02 0.06 0.01 -0.04 3.22 3.23 3gkqA1 ARG 71 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 3gkqA1 CYS 72 H -0.07 0.59 0.11 -0.55 8.50 8.59 3gkqA1 CYS 72 HA -0.11 0.10 0.49 -0.75 4.58 4.30 3gkqA1 CYS 72 HB2 -0.11 0.05 0.07 -0.04 2.97 2.94 3gkqA1 CYS 72 HB3 -0.17 -0.14 0.10 -0.04 2.97 2.72 3gkqA1 LEU 73 H 0.10 0.14 0.16 -0.55 8.37 8.23 3gkqA1 LEU 73 HA -0.05 0.20 0.42 -0.75 4.35 4.17 3gkqA1 LEU 73 HB2 0.32 -0.08 0.03 -0.04 1.64 1.87 3gkqA1 LEU 73 HB3 0.06 0.08 0.05 -0.04 1.64 1.79 3gkqA1 LEU 73 HG 0.09 -0.03 0.04 -0.04 1.64 1.70 3gkqA1 LEU 73 HD13 0.29 0.01 -0.17 -0.04 0.93 1.02 3gkqA1 LEU 73 HD23 0.02 0.03 -0.02 -0.04 0.89 0.89 3gkqA1 HIS 74 H -0.47 -0.10 -0.26 -0.55 8.41 7.03 3gkqA1 HIS 74 HA -0.83 0.19 0.44 -0.75 4.63 3.68 3gkqA1 HIS 74 HB2 -2.76 -0.02 0.07 -0.04 3.26 0.51 3gkqA1 HIS 74 HB3 -0.91 -0.22 0.13 -0.04 3.20 2.16 3gkqA1 HIS 74 HD2 -0.39 0.07 -0.03 -0.04 6.97 6.57 3gkqA1 HIS 74 HE1 -1.53 0.04 -0.06 -0.04 7.75 6.16 3gkqA1 ARG 75 H -0.41 -0.06 -0.00 -0.55 8.46 7.44 3gkqA1 ARG 75 HA -0.31 0.33 0.87 -0.75 4.34 4.48 3gkqA1 ARG 75 HB2 -0.22 -0.11 0.03 -0.04 1.90 1.55 3gkqA1 ARG 75 HB3 -0.18 0.08 0.14 -0.04 1.80 1.79 3gkqA1 ARG 75 HG2 -1.55 -0.14 -0.16 -0.04 1.67 -0.22 3gkqA1 ARG 75 HG3 -0.52 0.03 -0.05 -0.04 1.67 1.10 3gkqA1 ARG 75 HD2 -0.66 0.24 -0.31 -0.04 3.22 2.45 3gkqA1 ARG 75 HD3 -0.73 -0.01 -0.10 -0.04 3.22 2.33 3gkqA1 GLY 76 H -0.19 0.11 -0.32 -0.55 8.43 7.49 3gkqA1 GLY 76 HA2 -0.08 0.27 0.26 -0.51 4.01 3.95 3gkqA1 GLY 76 HA3 -0.07 0.09 0.29 -0.51 4.01 3.82 3gkqA1 VAL 77 H -0.12 -0.15 -0.24 -0.55 8.24 7.18 3gkqA1 VAL 77 HA 0.05 0.21 0.45 -0.75 4.13 4.09 3gkqA1 VAL 77 HB 0.20 0.08 0.03 -0.04 2.12 2.38 3gkqA1 VAL 77 HG13 -0.13 0.01 -0.07 -0.04 0.97 0.74 3gkqA1 VAL 77 HG23 -0.53 -0.06 -0.21 -0.04 0.95 0.11 3gkqA1 THR 78 H 0.24 0.18 0.13 -0.55 8.28 8.28 3gkqA1 THR 78 HA 0.09 0.33 0.69 -0.75 4.39 4.75 3gkqA1 THR 78 HB 0.15 -0.04 0.16 -0.04 4.32 4.55 3gkqA1 THR 78 HG23 0.08 0.01 -0.09 -0.04 1.22 1.17 3gkqA1 LEU 79 H 0.10 0.25 -0.16 -0.55 8.37 8.01 3gkqA1 LEU 79 HA 0.33 -0.02 0.25 -0.75 4.35 4.16 3gkqA1 LEU 79 HB2 0.07 0.03 -0.04 -0.04 1.64 1.66 3gkqA1 LEU 79 HB3 0.12 0.05 -0.13 -0.04 1.64 1.63 3gkqA1 LEU 79 HG -0.03 -0.05 -0.17 -0.04 1.64 1.36 3gkqA1 LEU 79 HD13 -0.20 0.05 -0.12 -0.04 0.93 0.62 3gkqA1 LEU 79 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.76 3gkqA1 SER 80 H 0.14 0.13 -0.24 -0.55 8.46 7.94 3gkqA1 SER 80 HA 0.12 0.07 0.23 -0.75 4.49 4.16 3gkqA1 SER 80 HB2 0.06 0.10 0.05 -0.04 3.95 4.12 3gkqA1 SER 80 HB3 0.10 -0.02 -0.01 -0.04 3.93 3.96 3gkqA1 ASP 81 H 0.17 0.35 -0.73 -0.55 8.40 7.65 3gkqA1 ASP 81 HA -0.11 0.07 0.43 -0.75 4.63 4.26 3gkqA1 ASP 81 HB2 -0.04 0.14 0.07 -0.04 2.71 2.83 3gkqA1 ASP 81 HB3 -0.48 -0.01 0.01 -0.04 2.70 2.18 3gkqA1 LYS 82 H -0.14 0.36 -0.40 -0.55 8.42 7.69 3gkqA1 LYS 82 HA -0.19 0.11 0.40 -0.75 4.32 3.89 3gkqA1 LYS 82 HB2 -0.76 0.10 -0.15 -0.04 1.87 1.02 3gkqA1 LYS 82 HB3 -0.87 -0.14 0.09 -0.04 1.79 0.83 3gkqA1 LYS 82 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.27 3gkqA1 LYS 82 HG3 -0.15 0.05 0.03 -0.04 1.46 1.35 3gkqA1 LYS 82 HD2 -0.27 0.00 -0.00 -0.04 1.69 1.38 3gkqA1 LYS 82 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 3gkqA1 LYS 82 HE2 -0.06 0.01 0.00 -0.04 2.99 2.91 3gkqA1 LYS 82 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3gkqA1 VAL 83 H 0.01 0.19 -0.00 -0.55 8.24 7.89 3gkqA1 VAL 83 HA 0.17 0.00 0.37 -0.75 4.13 3.92 3gkqA1 VAL 83 HB 0.06 0.04 0.10 -0.04 2.12 2.27 3gkqA1 VAL 83 HG13 0.17 -0.01 -0.18 -0.04 0.97 0.90 3gkqA1 VAL 83 HG23 0.11 0.03 -0.03 -0.04 0.95 1.02 3gkqA1 GLU 84 H 0.13 0.19 0.18 -0.55 8.60 8.55 3gkqA1 GLU 84 HA -0.09 0.14 0.77 -0.75 4.29 4.36 3gkqA1 GLU 84 HB2 0.17 0.15 0.12 -0.04 2.09 2.49 3gkqA1 GLU 84 HB3 -0.06 -0.06 -0.04 -0.04 1.99 1.78 3gkqA1 GLU 84 HG2 0.10 0.03 -0.05 -0.04 2.34 2.38 3gkqA1 GLU 84 HG3 0.15 0.13 -0.48 -0.04 2.34 2.10 3gkqA1 CYS 85 H -0.25 0.31 0.10 -0.55 8.50 8.11 3gkqA1 CYS 85 HA -0.05 0.02 0.96 -0.75 4.58 4.76 3gkqA1 CYS 85 HB2 0.03 0.01 0.12 -0.04 2.97 3.08 3gkqA1 CYS 85 HB3 0.13 0.17 0.09 -0.04 2.97 3.32 3gkqA1 TYR 86 H 0.05 0.11 0.01 -0.55 8.29 7.91 3gkqA1 TYR 86 HA 0.07 0.27 0.90 -0.75 4.56 5.04 3gkqA1 TYR 86 HB2 0.05 -0.03 -0.04 -0.04 3.06 3.00 3gkqA1 TYR 86 HB3 0.05 0.02 0.10 -0.04 2.98 3.11 3gkqA1 TYR 86 HD2 0.06 -0.00 -0.09 -0.04 7.15 7.08 3gkqA1 TYR 86 HE2 0.08 0.04 -0.11 -0.04 6.85 6.81 3gkqA1 SER 87 H 0.11 0.35 -0.00 -0.55 8.46 8.38 3gkqA1 SER 87 HA 0.10 0.16 0.54 -0.75 4.49 4.53 3gkqA1 SER 87 HB2 0.08 0.06 0.09 -0.04 3.95 4.14 3gkqA1 SER 87 HB3 0.10 0.04 -0.26 -0.04 3.93 3.77 3gkqA1 LYS 88 H 0.08 0.18 0.10 -0.55 8.42 8.23 3gkqA1 LYS 88 HA 0.10 0.14 0.38 -0.75 4.32 4.18 3gkqA1 LYS 88 HB2 0.06 0.05 0.13 -0.04 1.87 2.06 3gkqA1 LYS 88 HB3 0.07 -0.04 0.11 -0.04 1.79 1.90 3gkqA1 LYS 88 HG2 0.08 0.02 -0.24 -0.04 1.46 1.27 3gkqA1 LYS 88 HG3 0.05 0.01 0.05 -0.04 1.46 1.52 3gkqA1 LYS 88 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 3gkqA1 LYS 88 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 3gkqA1 LYS 88 HE2 0.05 0.04 -0.03 -0.04 2.99 3.00 3gkqA1 LYS 88 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.94 3gkqA1 ALA 89 H 0.12 0.04 -0.21 -0.55 8.40 7.80 3gkqA1 ALA 89 HA 0.25 0.20 0.68 -0.75 4.34 4.71 3gkqA1 ALA 89 HB3 0.10 -0.01 0.06 -0.04 1.41 1.52 3gkqA1 THR 90 H 0.21 0.38 -0.33 -0.55 8.28 7.99 3gkqA1 THR 90 HA -0.08 0.20 1.18 -0.75 4.39 4.93 3gkqA1 THR 90 HB -0.02 0.11 -0.07 -0.04 4.32 4.30 3gkqA1 THR 90 HG23 0.03 -0.05 -0.41 -0.04 1.22 0.76 3gkqA1 ILE 91 H -0.21 0.63 0.34 -0.55 8.25 8.46 3gkqA1 ILE 91 HA 0.05 0.17 0.89 -0.75 4.18 4.54 3gkqA1 ILE 91 HB -0.38 0.04 -0.12 -0.04 1.89 1.39 3gkqA1 ILE 91 HG12 0.03 -0.04 -0.32 -0.04 1.49 1.12 3gkqA1 ILE 91 HG13 0.10 0.11 -0.00 -0.04 1.21 1.38 3gkqA1 ILE 91 HG23 -0.59 -0.00 -0.07 -0.04 0.93 0.23 3gkqA1 ILE 91 HD13 0.08 -0.00 -0.17 -0.04 0.88 0.75 3gkqA1 SER 92 H 0.08 0.88 0.36 -0.55 8.46 9.22 3gkqA1 SER 92 HA 0.12 0.21 0.98 -0.75 4.49 5.04 3gkqA1 SER 92 HB2 0.33 0.05 -0.03 -0.04 3.95 4.26 3gkqA1 SER 92 HB3 0.22 0.01 -0.13 -0.04 3.93 3.98 3gkqA1 CYS 93 H 0.17 0.69 0.17 -0.55 8.50 8.99 3gkqA1 CYS 93 HA 0.07 0.10 0.44 -0.75 4.58 4.43 3gkqA1 CYS 93 HB2 0.12 0.11 0.15 -0.04 2.97 3.30 3gkqA1 CYS 93 HB3 0.04 -0.25 0.17 -0.04 2.97 2.89 3gkqA1 TRP 94 H -0.02 0.21 0.21 -0.55 7.97 7.82 3gkqA1 TRP 94 HA 0.12 0.15 0.39 -0.75 4.62 4.52 3gkqA1 TRP 94 HB2 0.03 0.00 0.09 -0.04 3.23 3.32 3gkqA1 TRP 94 HB3 0.06 0.31 0.17 -0.04 3.23 3.73 3gkqA1 TRP 94 HD1 0.04 0.21 0.14 -0.04 7.22 7.57 3gkqA1 TRP 94 HE1 0.01 0.32 -0.00 -0.04 10.20 10.48 3gkqA1 TRP 94 HE3 -0.10 0.05 -0.30 -0.04 7.59 7.20 3gkqA1 TRP 94 HZ2 -0.05 -0.05 -0.03 -0.04 7.44 7.27 3gkqA1 TRP 94 HZ3 -0.42 0.02 -0.07 -0.04 7.13 6.62 3gkqA1 TRP 94 HH2 -0.19 0.01 -0.04 -0.04 7.19 6.93 3gkqA1 TYR 95 H -0.47 -0.13 -0.40 -0.55 8.29 6.73 3gkqA1 TYR 95 HA -0.21 0.28 0.72 -0.75 4.56 4.59 3gkqA1 TYR 95 HB2 -1.26 -0.02 0.01 -0.04 3.06 1.75 3gkqA1 TYR 95 HB3 -0.52 -0.17 0.07 -0.04 2.98 2.32 3gkqA1 TYR 95 HD2 -0.39 -0.01 0.02 -0.04 7.15 6.73 3gkqA1 TYR 95 HE2 -0.09 0.03 -0.02 -0.04 6.85 6.73 3gkqA1 HIS 96 H -0.05 -0.07 0.00 -0.55 8.41 7.75 3gkqA1 HIS 96 HA 0.03 0.37 0.89 -0.75 4.63 5.16 3gkqA1 HIS 96 HB2 -0.08 -0.12 0.03 -0.04 3.26 3.05 3gkqA1 HIS 96 HB3 0.03 0.06 0.13 -0.04 3.20 3.37 3gkqA1 HIS 96 HD2 -0.12 0.06 -0.04 -0.04 6.97 6.82 3gkqA1 HIS 96 HE1 -1.41 0.02 -0.07 -0.04 7.75 6.24 3gkqA1 GLY 97 H 0.10 0.33 -0.17 -0.55 8.43 8.15 3gkqA1 GLY 97 HA2 0.16 0.28 0.22 -0.51 4.01 4.16 3gkqA1 GLY 97 HA3 0.13 -0.01 0.23 -0.51 4.01 3.85 3gkqA1 TRP 98 H 0.34 -0.06 -0.20 -0.55 7.97 7.51 3gkqA1 TRP 98 HA -0.20 0.12 0.64 -0.75 4.62 4.43 3gkqA1 TRP 98 HB2 -0.05 -0.16 0.14 -0.04 3.23 3.13 3gkqA1 TRP 98 HB3 -0.44 0.09 0.01 -0.04 3.23 2.85 3gkqA1 TRP 98 HD1 -0.14 0.09 -0.16 -0.04 7.22 6.97 3gkqA1 TRP 98 HE1 -0.57 0.07 -0.04 -0.04 10.20 9.62 3gkqA1 TRP 98 HE3 -0.03 -0.02 -0.04 -0.04 7.59 7.45 3gkqA1 TRP 98 HZ2 -0.47 0.05 -0.04 -0.04 7.44 6.94 3gkqA1 TRP 98 HZ3 -0.18 0.07 -0.14 -0.04 7.13 6.85 3gkqA1 TRP 98 HH2 -0.17 0.10 -0.08 -0.04 7.19 7.00 3gkqA1 THR 99 H -0.24 0.74 0.45 -0.55 8.28 8.69 3gkqA1 THR 99 HA -0.05 0.28 1.17 -0.75 4.39 5.04 3gkqA1 THR 99 HB -0.09 -0.08 0.10 -0.04 4.32 4.21 3gkqA1 THR 99 HG23 0.01 -0.00 -0.28 -0.04 1.22 0.91 3gkqA1 TYR 100 H 0.07 0.65 0.37 -0.55 8.29 8.84 3gkqA1 TYR 100 HA -0.05 0.38 1.08 -0.75 4.56 5.21 3gkqA1 TYR 100 HB2 -0.21 -0.03 -0.06 -0.04 3.06 2.71 3gkqA1 TYR 100 HB3 -0.09 0.12 -0.17 -0.04 2.98 2.80 3gkqA1 TYR 100 HD2 -0.01 0.18 -0.09 -0.04 7.15 7.18 3gkqA1 TYR 100 HE2 0.13 -0.04 -0.07 -0.04 6.85 6.83 3gkqA1 ARG 101 H 0.04 0.39 0.14 -0.55 8.46 8.48 3gkqA1 ARG 101 HA -0.02 0.29 0.79 -0.75 4.34 4.63 3gkqA1 ARG 101 HB2 0.02 -0.11 0.14 -0.04 1.90 1.91 3gkqA1 ARG 101 HB3 0.02 -0.08 0.07 -0.04 1.80 1.77 3gkqA1 ARG 101 HG2 0.03 0.03 -0.06 -0.04 1.67 1.62 3gkqA1 ARG 101 HG3 0.00 0.03 -0.01 -0.04 1.67 1.65 3gkqA1 ARG 101 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 3gkqA1 ARG 101 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 3gkqA1 TRP 102 H 0.16 0.61 0.28 -0.55 7.97 8.47 3gkqA1 TRP 102 HA 0.02 0.10 0.33 -0.75 4.62 4.32 3gkqA1 TRP 102 HB2 -0.09 -0.01 0.06 -0.04 3.23 3.15 3gkqA1 TRP 102 HB3 0.02 0.03 -0.11 -0.04 3.23 3.12 3gkqA1 TRP 102 HD1 0.04 0.00 -0.44 -0.04 7.22 6.78 3gkqA1 TRP 102 HE1 0.05 0.16 -0.32 -0.04 10.20 10.05 3gkqA1 TRP 102 HE3 0.09 0.00 -0.21 -0.04 7.59 7.43 3gkqA1 TRP 102 HZ2 0.05 0.00 -0.17 -0.04 7.44 7.28 3gkqA1 TRP 102 HZ3 0.06 0.12 -0.39 -0.04 7.13 6.88 3gkqA1 TRP 102 HH2 0.05 -0.02 -0.24 -0.04 7.19 6.94 3gkqA1 ASP 103 H -0.06 0.07 -0.06 -0.55 8.40 7.81 3gkqA1 ASP 103 HA -0.39 0.17 0.43 -0.75 4.63 4.09 3gkqA1 ASP 103 HB2 -0.04 0.07 0.04 -0.04 2.71 2.74 3gkqA1 ASP 103 HB3 -0.35 0.01 0.07 -0.04 2.70 2.39 3gkqA1 ASN 104 H 0.01 -0.06 -0.26 -0.55 8.53 7.68 3gkqA1 ASN 104 HA 0.05 0.33 0.90 -0.75 4.76 5.28 3gkqA1 ASN 104 HB2 0.03 0.06 0.15 -0.04 2.88 3.08 3gkqA1 ASN 104 HB3 0.03 0.06 -0.12 -0.04 2.79 2.72 3gkqA1 ASN 104 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.98 3gkqA1 ASN 104 HD22 0.02 0.07 -0.03 -0.04 7.74 7.75 3gkqA1 GLY 105 H 0.03 0.35 -0.09 -0.55 8.43 8.18 3gkqA1 GLY 105 HA2 0.01 0.09 0.32 -0.51 4.01 3.91 3gkqA1 GLY 105 HA3 0.03 0.21 0.32 -0.51 4.01 4.07 3gkqA1 LYS 106 H 0.05 -0.03 -0.56 -0.55 8.42 7.32 3gkqA1 LYS 106 HA 0.09 0.17 0.59 -0.75 4.32 4.43 3gkqA1 LYS 106 HB2 0.03 0.10 0.04 -0.04 1.87 2.00 3gkqA1 LYS 106 HB3 0.02 -0.15 0.05 -0.04 1.79 1.68 3gkqA1 LYS 106 HG2 -0.01 -0.06 -0.58 -0.04 1.46 0.77 3gkqA1 LYS 106 HG3 0.00 0.14 -0.01 -0.04 1.46 1.55 3gkqA1 LYS 106 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.65 3gkqA1 LYS 106 HD3 -0.01 -0.10 -0.07 -0.04 1.68 1.47 3gkqA1 LYS 106 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 3gkqA1 LYS 106 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 3gkqA1 LEU 107 H 0.08 0.72 0.35 -0.55 8.37 8.97 3gkqA1 LEU 107 HA -0.25 0.17 0.64 -0.75 4.35 4.15 3gkqA1 LEU 107 HB2 0.07 -0.02 0.04 -0.04 1.64 1.69 3gkqA1 LEU 107 HB3 -0.03 -0.04 0.30 -0.04 1.64 1.83 3gkqA1 LEU 107 HG -0.36 -0.07 -0.13 -0.04 1.64 1.04 3gkqA1 LEU 107 HD13 -0.57 0.04 -0.00 -0.04 0.93 0.36 3gkqA1 LEU 107 HD23 -0.50 0.03 -0.12 -0.04 0.89 0.26 3gkqA1 VAL 108 H -0.12 0.45 0.40 -0.55 8.24 8.41 3gkqA1 VAL 108 HA -0.08 0.15 0.72 -0.75 4.13 4.16 3gkqA1 VAL 108 HB -0.03 -0.02 -0.01 -0.04 2.12 2.02 3gkqA1 VAL 108 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 3gkqA1 VAL 108 HG23 -0.04 -0.00 0.00 -0.04 0.95 0.87 3gkqA1 ASP 109 H -0.19 0.36 0.20 -0.55 8.40 8.22 3gkqA1 ASP 109 HA -0.15 0.19 0.55 -0.75 4.63 4.47 3gkqA1 ASP 109 HB2 -0.07 -0.07 -0.11 -0.04 2.71 2.42 3gkqA1 ASP 109 HB3 -0.08 -0.03 -0.05 -0.04 2.70 2.50 3gkqA1 ILE 110 H -0.16 0.31 -0.05 -0.55 8.25 7.80 3gkqA1 ILE 110 HA -0.19 0.15 0.75 -0.75 4.18 4.14 3gkqA1 ILE 110 HB -0.29 0.16 0.06 -0.04 1.89 1.78 3gkqA1 ILE 110 HG12 -1.03 -0.03 0.00 -0.04 1.49 0.38 3gkqA1 ILE 110 HG13 -0.57 -0.03 -0.49 -0.04 1.21 0.08 3gkqA1 ILE 110 HG23 -0.17 -0.05 -0.12 -0.04 0.93 0.54 3gkqA1 ILE 110 HD13 -1.11 0.01 -0.11 -0.04 0.88 -0.37 3gkqA1 LEU 111 H -0.02 0.47 0.04 -0.55 8.37 8.32 3gkqA1 LEU 111 HA -0.03 0.05 0.33 -0.75 4.35 3.94 3gkqA1 LEU 111 HB2 0.03 0.01 0.09 -0.04 1.64 1.74 3gkqA1 LEU 111 HB3 -0.02 0.05 -0.07 -0.04 1.64 1.55 3gkqA1 LEU 111 HG -0.05 0.02 -0.01 -0.04 1.64 1.56 3gkqA1 LEU 111 HD13 0.00 0.01 -0.07 -0.04 0.93 0.84 3gkqA1 LEU 111 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 3gkqA1 THR 112 H 0.04 0.14 -0.37 -0.55 8.28 7.54 3gkqA1 THR 112 HA 0.01 0.16 0.58 -0.75 4.39 4.39 3gkqA1 THR 112 HB 0.06 -0.00 0.11 -0.04 4.32 4.45 3gkqA1 THR 112 HG23 0.09 -0.02 -0.19 -0.04 1.22 1.06 3gkqA1 ASN 113 H -0.05 0.49 -0.45 -0.55 8.53 7.97 3gkqA1 ASN 113 HA -0.04 0.11 0.41 -0.75 4.76 4.50 3gkqA1 ASN 113 HB2 -0.03 0.22 -0.01 -0.04 2.88 3.03 3gkqA1 ASN 113 HB3 -0.08 -0.08 0.05 -0.04 2.79 2.64 3gkqA1 ASN 113 HD21 -0.05 0.02 -0.05 -0.04 7.03 6.91 3gkqA1 ASN 113 HD22 -0.05 0.02 0.01 -0.04 7.74 7.68 3gkqA1 PRO 114 HA -0.09 0.01 0.45 -0.51 4.44 4.30 3gkqA1 PRO 114 HB2 -0.05 0.03 0.00 -0.04 2.28 2.22 3gkqA1 PRO 114 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 3gkqA1 PRO 114 HG2 -0.04 0.05 0.05 -0.04 2.03 2.05 3gkqA1 PRO 114 HG3 -0.05 0.05 0.04 -0.04 2.03 2.04 3gkqA1 PRO 114 HD2 -0.04 0.09 0.10 -0.04 3.68 3.79 3gkqA1 PRO 114 HD3 -0.04 0.21 -0.06 -0.04 3.65 3.72 3gkqA1 THR 115 H -0.06 0.02 -0.53 -0.55 8.28 7.15 3gkqA1 THR 115 HA -0.06 0.26 0.82 -0.75 4.39 4.65 3gkqA1 THR 115 HB -0.04 0.02 0.10 -0.04 4.32 4.35 3gkqA1 THR 115 HG23 -0.04 -0.00 -0.08 -0.04 1.22 1.06 3gkqA1 SER 116 H -0.12 0.46 -0.13 -0.55 8.46 8.13 3gkqA1 SER 116 HA -0.09 0.01 0.42 -0.75 4.49 4.08 3gkqA1 SER 116 HB2 -0.16 0.06 0.15 -0.04 3.95 3.97 3gkqA1 SER 116 HB3 -0.25 0.04 0.11 -0.04 3.93 3.78 3gkqA1 VAL 117 H -0.08 0.12 0.20 -0.55 8.24 7.93 3gkqA1 VAL 117 HA -0.08 0.19 0.46 -0.75 4.13 3.95 3gkqA1 VAL 117 HB -0.05 -0.06 0.09 -0.04 2.12 2.07 3gkqA1 VAL 117 HG13 -0.05 0.01 0.01 -0.04 0.97 0.90 3gkqA1 VAL 117 HG23 -0.04 0.01 0.08 -0.04 0.95 0.95 3gkqA1 GLN 118 H -0.16 -0.05 -0.32 -0.55 8.47 7.40 3gkqA1 GLN 118 HA -0.05 0.15 0.41 -0.75 4.36 4.12 3gkqA1 GLN 118 HB2 -0.48 -0.04 -0.06 -0.04 2.15 1.53 3gkqA1 GLN 118 HB3 -0.22 -0.01 -0.02 -0.04 2.02 1.73 3gkqA1 GLN 118 HG2 -0.06 -0.07 0.00 -0.04 2.40 2.23 3gkqA1 GLN 118 HG3 0.03 0.01 -0.02 -0.04 2.39 2.36 3gkqA1 GLN 118 HE21 0.07 0.05 -0.06 -0.04 6.97 6.99 3gkqA1 GLN 118 HE22 0.03 -0.05 -0.05 -0.04 7.69 7.58 3gkqA1 ILE 119 H -0.23 0.23 -0.43 -0.55 8.25 7.26 3gkqA1 ILE 119 HA -0.29 -0.07 0.27 -0.75 4.18 3.34 3gkqA1 ILE 119 HB -0.16 0.17 -0.00 -0.04 1.89 1.86 3gkqA1 ILE 119 HG12 -0.33 -0.14 -0.22 -0.04 1.49 0.76 3gkqA1 ILE 119 HG13 -0.30 -0.10 -0.05 -0.04 1.21 0.71 3gkqA1 ILE 119 HG23 -0.15 -0.02 -0.29 -0.04 0.93 0.43 3gkqA1 ILE 119 HD13 -0.17 0.05 -0.03 -0.04 0.88 0.70 3gkqA1 GLY 120 H -0.15 0.49 0.31 -0.55 8.43 8.54 3gkqA1 GLY 120 HA2 -0.08 0.03 0.43 -0.51 4.01 3.88 3gkqA1 GLY 120 HA3 -0.09 0.06 0.47 -0.51 4.01 3.94 3gkqA1 ARG 121 H -0.17 0.44 -0.33 -0.55 8.46 7.85 3gkqA1 ARG 121 HA -0.19 0.19 0.90 -0.75 4.34 4.49 3gkqA1 ARG 121 HB2 -0.42 0.07 0.06 -0.04 1.90 1.56 3gkqA1 ARG 121 HB3 -0.46 -0.09 0.16 -0.04 1.80 1.36 3gkqA1 ARG 121 HG2 -0.14 -0.04 -0.06 -0.04 1.67 1.38 3gkqA1 ARG 121 HG3 -0.15 0.22 -0.17 -0.04 1.67 1.53 3gkqA1 ARG 121 HD2 -0.11 -0.01 -0.00 -0.04 3.22 3.06 3gkqA1 ARG 121 HD3 -0.13 -0.10 0.02 -0.04 3.22 2.97 3gkqA1 HIS 122 H -0.04 0.12 0.03 -0.55 8.41 7.97 3gkqA1 HIS 122 HA 0.04 0.24 0.84 -0.75 4.63 4.99 3gkqA1 HIS 122 HB2 0.11 -0.11 -0.03 -0.04 3.26 3.20 3gkqA1 HIS 122 HB3 0.14 -0.01 0.07 -0.04 3.20 3.37 3gkqA1 HIS 122 HD2 -0.12 0.07 -0.05 -0.04 6.97 6.82 3gkqA1 HIS 122 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.74 3gkqA1 ALA 123 H 0.19 0.32 0.16 -0.55 8.40 8.51 3gkqA1 ALA 123 HA 0.18 0.08 0.67 -0.75 4.34 4.52 3gkqA1 ALA 123 HB3 0.06 0.06 -0.12 -0.04 1.41 1.37 3gkqA1 LEU 124 H 0.09 0.64 0.26 -0.55 8.37 8.82 3gkqA1 LEU 124 HA -0.03 0.01 0.56 -0.75 4.35 4.14 3gkqA1 LEU 124 HB2 -0.15 0.06 0.24 -0.04 1.64 1.75 3gkqA1 LEU 124 HB3 -0.09 0.09 0.04 -0.04 1.64 1.63 3gkqA1 LEU 124 HG -0.26 0.13 0.14 -0.04 1.64 1.61 3gkqA1 LEU 124 HD13 -0.41 -0.02 0.07 -0.04 0.93 0.52 3gkqA1 LEU 124 HD23 -0.85 -0.03 -0.02 -0.04 0.89 -0.04 3gkqA1 LYS 125 H -0.01 0.05 0.23 -0.55 8.42 8.13 3gkqA1 LYS 125 HA -0.03 0.13 0.56 -0.75 4.32 4.23 3gkqA1 LYS 125 HB2 -0.06 0.01 0.14 -0.04 1.87 1.93 3gkqA1 LYS 125 HB3 -0.04 -0.11 0.16 -0.04 1.79 1.76 3gkqA1 LYS 125 HG2 -0.39 0.10 -0.36 -0.04 1.46 0.77 3gkqA1 LYS 125 HG3 -0.19 0.04 0.09 -0.04 1.46 1.36 3gkqA1 LYS 125 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.46 3gkqA1 LYS 125 HD3 -0.23 -0.09 -0.04 -0.04 1.68 1.27 3gkqA1 LYS 125 HE2 -0.45 -0.06 -0.01 -0.04 2.99 2.43 3gkqA1 LYS 125 HE3 -1.83 -0.03 -0.14 -0.04 2.99 0.95 3gkqA1 THR 126 H -0.04 0.18 0.21 -0.55 8.28 8.08 3gkqA1 THR 126 HA 0.17 0.21 1.04 -0.75 4.39 5.05 3gkqA1 THR 126 HB 0.14 0.09 0.06 -0.04 4.32 4.57 3gkqA1 THR 126 HG23 0.07 0.00 -0.33 -0.04 1.22 0.92 3gkqA1 TYR 127 H 0.36 0.54 0.20 -0.55 8.29 8.83 3gkqA1 TYR 127 HA 0.06 0.26 1.02 -0.75 4.56 5.15 3gkqA1 TYR 127 HB2 0.10 -0.10 -0.01 -0.04 3.06 3.01 3gkqA1 TYR 127 HB3 0.07 0.10 -0.01 -0.04 2.98 3.10 3gkqA1 TYR 127 HD2 0.03 0.09 -0.28 -0.04 7.15 6.95 3gkqA1 TYR 127 HE2 -0.00 -0.05 -0.20 -0.04 6.85 6.56 3gkqA1 PRO 128 HA 0.19 0.03 0.49 -0.51 4.44 4.64 3gkqA1 PRO 128 HB2 -0.16 -0.07 0.04 -0.04 2.28 2.05 3gkqA1 PRO 128 HB3 0.13 0.03 0.08 -0.04 2.02 2.22 3gkqA1 PRO 128 HG2 -0.10 0.06 0.05 -0.04 2.03 2.00 3gkqA1 PRO 128 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 3gkqA1 PRO 128 HD2 0.11 0.23 0.28 -0.04 3.68 4.26 3gkqA1 PRO 128 HD3 0.03 0.23 0.20 -0.04 3.65 4.08 3gkqA1 VAL 129 H 0.27 0.15 0.26 -0.55 8.24 8.37 3gkqA1 VAL 129 HA 0.46 0.39 1.09 -0.75 4.13 5.31 3gkqA1 VAL 129 HB 0.13 0.00 0.08 -0.04 2.12 2.29 3gkqA1 VAL 129 HG13 0.10 -0.02 -0.17 -0.04 0.97 0.84 3gkqA1 VAL 129 HG23 0.18 0.04 -0.22 -0.04 0.95 0.91 3gkqA1 ARG 130 H 0.26 0.67 0.28 -0.55 8.46 9.12 3gkqA1 ARG 130 HA -0.07 0.12 0.73 -0.75 4.34 4.36 3gkqA1 ARG 130 HB2 -0.59 -0.00 -0.03 -0.04 1.90 1.23 3gkqA1 ARG 130 HB3 -0.44 -0.03 -0.09 -0.04 1.80 1.20 3gkqA1 ARG 130 HG2 -0.63 0.06 -0.39 -0.04 1.67 0.66 3gkqA1 ARG 130 HG3 -1.39 -0.07 -0.12 -0.04 1.67 0.05 3gkqA1 ARG 130 HD2 -0.15 0.12 0.16 -0.04 3.22 3.31 3gkqA1 ARG 130 HD3 -0.22 -0.01 -0.01 -0.04 3.22 2.94 3gkqA1 GLU 131 H -0.05 0.22 0.11 -0.55 8.60 8.34 3gkqA1 GLU 131 HA 0.09 0.39 1.16 -0.75 4.29 5.17 3gkqA1 GLU 131 HB2 0.00 -0.00 -0.06 -0.04 2.09 1.99 3gkqA1 GLU 131 HB3 -0.02 -0.02 0.17 -0.04 1.99 2.08 3gkqA1 GLU 131 HG2 -0.02 -0.08 -0.17 -0.04 2.34 2.03 3gkqA1 GLU 131 HG3 -0.01 0.09 -0.16 -0.04 2.34 2.23 3gkqA1 GLU 132 H 0.16 0.57 0.22 -0.55 8.60 9.01 3gkqA1 GLU 132 HA -0.05 0.13 0.81 -0.75 4.29 4.43 3gkqA1 GLU 132 HB2 -0.04 0.04 -0.12 -0.04 2.09 1.92 3gkqA1 GLU 132 HB3 -0.11 0.03 0.01 -0.04 1.99 1.88 3gkqA1 GLU 132 HG2 -0.17 -0.14 -0.57 -0.04 2.34 1.42 3gkqA1 GLU 132 HG3 -0.24 -0.01 -0.16 -0.04 2.34 1.89 3gkqA1 LYS 133 H -0.10 0.19 0.14 -0.55 8.42 8.09 3gkqA1 LYS 133 HA -0.15 0.07 0.36 -0.75 4.32 3.84 3gkqA1 LYS 133 HB2 -0.04 0.09 -0.19 -0.04 1.87 1.68 3gkqA1 LYS 133 HB3 -0.29 0.02 0.14 -0.04 1.79 1.62 3gkqA1 LYS 133 HG2 -0.33 -0.16 -0.15 -0.04 1.46 0.78 3gkqA1 LYS 133 HG3 -1.14 0.20 -0.07 -0.04 1.46 0.41 3gkqA1 LYS 133 HD2 -0.37 0.06 0.06 -0.04 1.69 1.39 3gkqA1 LYS 133 HD3 -0.23 -0.14 0.12 -0.04 1.68 1.39 3gkqA1 LYS 133 HE2 -0.26 -0.15 -0.05 -0.04 2.99 2.49 3gkqA1 LYS 133 HE3 -0.42 0.22 0.05 -0.04 2.99 2.80 3gkqA1 GLY 134 H -0.04 0.04 -0.32 -0.55 8.43 7.56 3gkqA1 GLY 134 HA2 -0.03 -0.05 0.26 -0.51 4.01 3.68 3gkqA1 GLY 134 HA3 -0.05 0.14 0.46 -0.51 4.01 4.05 3gkqA1 LEU 135 H 0.02 0.52 -0.28 -0.55 8.37 8.08 3gkqA1 LEU 135 HA -0.13 0.17 1.06 -0.75 4.35 4.69 3gkqA1 LEU 135 HB2 -0.08 0.10 -0.05 -0.04 1.64 1.58 3gkqA1 LEU 135 HB3 -0.66 -0.03 -0.12 -0.04 1.64 0.79 3gkqA1 LEU 135 HG -0.05 0.09 -0.40 -0.04 1.64 1.24 3gkqA1 LEU 135 HD13 -0.33 -0.00 -0.18 -0.04 0.93 0.38 3gkqA1 LEU 135 HD23 -0.21 -0.01 -0.19 -0.04 0.89 0.44 3gkqA1 VAL 136 H -0.19 0.59 0.23 -0.55 8.24 8.32 3gkqA1 VAL 136 HA 0.02 0.18 0.98 -0.75 4.13 4.56 3gkqA1 VAL 136 HB -0.04 -0.02 -0.09 -0.04 2.12 1.94 3gkqA1 VAL 136 HG13 -0.10 0.06 0.03 -0.04 0.97 0.92 3gkqA1 VAL 136 HG23 0.02 0.01 -0.24 -0.04 0.95 0.69 3gkqA1 PHE 137 H 0.30 0.86 0.37 -0.55 8.34 9.32 3gkqA1 PHE 137 HA 0.06 0.21 0.86 -0.75 4.62 5.00 3gkqA1 PHE 137 HB2 -0.04 -0.04 0.02 -0.04 3.15 3.05 3gkqA1 PHE 137 HB3 0.33 0.01 -0.20 -0.04 3.06 3.15 3gkqA1 PHE 137 HD2 -0.02 0.05 -0.32 -0.04 7.28 6.95 3gkqA1 PHE 137 HE2 -0.15 0.10 -0.16 -0.04 7.38 7.13 3gkqA1 PHE 137 HZ -0.29 0.02 -0.19 -0.04 7.32 6.82 3gkqA1 LEU 138 H 0.35 0.73 0.33 -0.55 8.37 9.24 3gkqA1 LEU 138 HA 0.40 0.36 0.98 -0.75 4.35 5.34 3gkqA1 LEU 138 HB2 0.12 -0.01 -0.02 -0.04 1.64 1.69 3gkqA1 LEU 138 HB3 0.14 0.05 -0.10 -0.04 1.64 1.69 3gkqA1 LEU 138 HG 0.05 -0.04 -0.25 -0.04 1.64 1.36 3gkqA1 LEU 138 HD13 -0.15 -0.01 -0.19 -0.04 0.93 0.54 3gkqA1 LEU 138 HD23 0.13 0.04 -0.24 -0.04 0.89 0.77 3gkqA1 PHE 139 H 0.09 0.53 0.12 -0.55 8.34 8.53 3gkqA1 PHE 139 HA -0.52 0.19 0.76 -0.75 4.62 4.30 3gkqA1 PHE 139 HB2 -2.57 -0.05 -0.11 -0.04 3.15 0.38 3gkqA1 PHE 139 HB3 -0.65 0.01 0.10 -0.04 3.06 2.49 3gkqA1 PHE 139 HD2 -1.21 -0.01 -0.32 -0.04 7.28 5.70 3gkqA1 PHE 139 HE2 -0.38 0.07 -0.34 -0.04 7.38 6.68 3gkqA1 PHE 139 HZ -0.14 0.07 -0.25 -0.04 7.32 6.96 3gkqA1 VAL 140 H -0.45 0.54 0.18 -0.55 8.24 7.96 3gkqA1 VAL 140 HA 0.02 0.17 0.90 -0.75 4.13 4.47 3gkqA1 VAL 140 HB 0.01 0.03 0.20 -0.04 2.12 2.31 3gkqA1 VAL 140 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 3gkqA1 VAL 140 HG23 0.09 0.02 -0.19 -0.04 0.95 0.83 3gkqA1 GLY 141 H -0.15 0.43 0.17 -0.55 8.43 8.33 3gkqA1 GLY 141 HA2 -0.11 0.03 0.36 -0.51 4.01 3.79 3gkqA1 GLY 141 HA3 -0.24 0.04 0.47 -0.51 4.01 3.76 3gkqA1 ASP 142 H 0.02 0.09 0.17 -0.55 8.40 8.13 3gkqA1 ASP 142 HA 0.00 0.24 0.91 -0.75 4.63 5.03 3gkqA1 ASP 142 HB2 0.02 0.01 0.02 -0.04 2.71 2.71 3gkqA1 ASP 142 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 3gkqA1 GLN 143 H 0.13 -0.02 0.05 -0.55 8.47 8.08 3gkqA1 GLN 143 HA 0.03 0.17 0.83 -0.75 4.36 4.64 3gkqA1 GLN 143 HB2 0.05 -0.01 0.11 -0.04 2.15 2.26 3gkqA1 GLN 143 HB3 0.05 -0.02 0.04 -0.04 2.02 2.05 3gkqA1 GLN 143 HG2 0.18 -0.18 0.05 -0.04 2.40 2.41 3gkqA1 GLN 143 HG3 0.18 0.18 -0.23 -0.04 2.39 2.48 3gkqA1 GLN 143 HE21 0.06 0.02 0.04 -0.04 6.97 7.04 3gkqA1 GLN 143 HE22 0.17 0.03 -0.01 -0.04 7.69 7.84 3gkqA1 GLU 144 H -0.01 0.06 0.10 -0.55 8.60 8.21 3gkqA1 GLU 144 HA -0.12 0.10 0.39 -0.75 4.29 3.90 3gkqA1 GLU 144 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 3gkqA1 GLU 144 HB3 -0.06 0.10 -0.06 -0.04 1.99 1.93 3gkqA1 GLU 144 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.30 3gkqA1 GLU 144 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 3gkqA1 PRO 145 HA -1.38 0.03 0.38 -0.51 4.44 2.96 3gkqA1 PRO 145 HB2 -0.16 -0.03 -0.01 -0.04 2.28 2.03 3gkqA1 PRO 145 HB3 -1.11 0.02 -0.03 -0.04 2.02 0.85 3gkqA1 PRO 145 HG2 -0.38 -0.02 0.03 -0.04 2.03 1.62 3gkqA1 PRO 145 HG3 -1.37 0.09 -0.02 -0.04 2.03 0.68 3gkqA1 PRO 145 HD2 -0.20 0.04 0.17 -0.04 3.68 3.64 3gkqA1 PRO 145 HD3 -0.27 0.17 0.19 -0.04 3.65 3.70 3gkqA1 HIS 146 H -0.79 0.11 0.06 -0.55 8.41 7.24 3gkqA1 HIS 146 HA 0.03 0.10 0.57 -0.75 4.63 4.57 3gkqA1 HIS 146 HB2 0.09 -0.10 0.10 -0.04 3.26 3.32 3gkqA1 HIS 146 HB3 0.05 0.04 0.06 -0.04 3.20 3.31 3gkqA1 HIS 146 HD2 0.27 0.13 -0.22 -0.04 6.97 7.11 3gkqA1 HIS 146 HE1 0.11 0.53 0.08 -0.04 7.75 8.43 3gkqA1 ASP 147 H 0.18 0.11 0.08 -0.55 8.40 8.22 3gkqA1 ASP 147 HA 0.00 0.10 0.37 -0.75 4.63 4.34 3gkqA1 ASP 147 HB2 0.06 0.04 0.06 -0.04 2.71 2.84 3gkqA1 ASP 147 HB3 -0.03 -0.12 0.02 -0.04 2.70 2.52 3gkqA1 LEU 148 H -0.32 0.17 0.11 -0.55 8.37 7.78 3gkqA1 LEU 148 HA -0.68 0.14 0.27 -0.75 4.35 3.33 3gkqA1 LEU 148 HB2 -1.19 0.05 0.01 -0.04 1.64 0.47 3gkqA1 LEU 148 HB3 -0.52 -0.05 0.00 -0.04 1.64 1.04 3gkqA1 LEU 148 HG -0.55 0.01 -0.36 -0.04 1.64 0.70 3gkqA1 LEU 148 HD13 -1.06 0.02 -0.14 -0.04 0.93 -0.29 3gkqA1 LEU 148 HD23 -0.86 -0.00 -0.19 -0.04 0.89 -0.20 3gkqA1 ALA 149 H -0.13 0.02 -0.32 -0.55 8.40 7.42 3gkqA1 ALA 149 HA -0.09 0.07 0.26 -0.75 4.34 3.82 3gkqA1 ALA 149 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.29 3gkqA1 GLU 150 H 0.09 0.34 -0.59 -0.55 8.60 7.90 3gkqA1 GLU 150 HA 0.05 0.06 0.30 -0.75 4.29 3.94 3gkqA1 GLU 150 HB2 0.32 0.17 -0.06 -0.04 2.09 2.48 3gkqA1 GLU 150 HB3 0.10 0.04 -0.13 -0.04 1.99 1.96 3gkqA1 GLU 150 HG2 0.05 -0.01 -0.53 -0.04 2.34 1.81 3gkqA1 GLU 150 HG3 0.08 -0.08 -0.18 -0.04 2.34 2.13 3gkqA1 ASP 151 H 0.15 0.42 -0.34 -0.55 8.40 8.08 3gkqA1 ASP 151 HA 0.22 0.35 0.96 -0.75 4.63 5.41 3gkqA1 ASP 151 HB2 0.38 -0.03 0.08 -0.04 2.71 3.09 3gkqA1 ASP 151 HB3 0.32 0.09 0.25 -0.04 2.70 3.32 3gkqA1 VAL 152 H 0.00 0.29 -0.26 -0.55 8.24 7.73 3gkqA1 VAL 152 HA 0.02 0.19 0.72 -0.75 4.13 4.31 3gkqA1 VAL 152 HB -0.01 -0.01 -0.04 -0.04 2.12 2.02 3gkqA1 VAL 152 HG13 0.13 0.01 -0.31 -0.04 0.97 0.75 3gkqA1 VAL 152 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.71 3gkqA1 PRO 153 HA -1.27 0.13 0.29 -0.51 4.44 3.08 3gkqA1 PRO 153 HB2 0.13 -0.03 -0.14 -0.04 2.28 2.20 3gkqA1 PRO 153 HB3 -0.24 0.05 -0.07 -0.04 2.02 1.72 3gkqA1 PRO 153 HG2 -0.08 0.08 -0.14 -0.04 2.03 1.85 3gkqA1 PRO 153 HG3 -0.16 0.11 -0.19 -0.04 2.03 1.74 3gkqA1 PRO 153 HD2 -0.44 0.02 0.04 -0.04 3.68 3.26 3gkqA1 PRO 153 HD3 -0.49 0.16 0.08 -0.04 3.65 3.37 3gkqA1 PRO 154 HA -0.23 0.01 0.43 -0.51 4.44 4.14 3gkqA1 PRO 154 HB2 -0.09 0.01 0.01 -0.04 2.28 2.17 3gkqA1 PRO 154 HB3 -0.13 -0.00 0.03 -0.04 2.02 1.88 3gkqA1 PRO 154 HG2 -0.58 0.03 -0.02 -0.04 2.03 1.41 3gkqA1 PRO 154 HG3 -0.77 0.11 0.01 -0.04 2.03 1.34 3gkqA1 PRO 154 HD2 -0.98 0.08 0.07 -0.04 3.68 2.81 3gkqA1 PRO 154 HD3 -2.71 0.18 0.06 -0.04 3.65 1.14 3gkqA1 GLY 155 H -0.06 0.11 0.12 -0.55 8.43 8.05 3gkqA1 GLY 155 HA2 -0.02 -0.06 0.29 -0.51 4.01 3.71 3gkqA1 GLY 155 HA3 0.05 0.18 0.39 -0.51 4.01 4.12 3gkqA1 PHE 156 H 0.03 0.55 -0.45 -0.55 8.34 7.93 3gkqA1 PHE 156 HA -0.43 0.09 0.27 -0.75 4.62 3.80 3gkqA1 PHE 156 HB2 -0.49 0.07 -0.09 -0.04 3.15 2.60 3gkqA1 PHE 156 HB3 -0.21 0.00 -0.10 -0.04 3.06 2.72 3gkqA1 PHE 156 HD2 -1.08 -0.01 -0.20 -0.04 7.28 5.95 3gkqA1 PHE 156 HE2 0.03 -0.02 -0.18 -0.04 7.38 7.17 3gkqA1 PHE 156 HZ 0.03 0.03 -0.14 -0.04 7.32 7.20 3gkqA1 LEU 157 H -0.07 0.05 -0.30 -0.55 8.37 7.50 3gkqA1 LEU 157 HA -0.31 0.24 0.63 -0.75 4.35 4.16 3gkqA1 LEU 157 HB2 -0.10 -0.03 -0.06 -0.04 1.64 1.41 3gkqA1 LEU 157 HB3 -0.14 -0.02 0.06 -0.04 1.64 1.51 3gkqA1 LEU 157 HG 0.02 0.03 -0.20 -0.04 1.64 1.45 3gkqA1 LEU 157 HD13 -0.15 -0.01 -0.16 -0.04 0.93 0.57 3gkqA1 LEU 157 HD23 -0.13 0.03 -0.22 -0.04 0.89 0.52 3gkqA1 ASP 158 H -0.13 0.39 -0.58 -0.55 8.40 7.52 3gkqA1 ASP 158 HA -0.08 -0.02 0.36 -0.75 4.63 4.14 3gkqA1 ASP 158 HB2 -0.07 0.17 0.03 -0.04 2.71 2.80 3gkqA1 ASP 158 HB3 -0.06 -0.14 -0.03 -0.04 2.70 2.43 3gkqA1 ALA 159 H -0.07 0.09 0.18 -0.55 8.40 8.06 3gkqA1 ALA 159 HA -0.09 0.13 0.38 -0.75 4.34 4.02 3gkqA1 ALA 159 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.42 3gkqA1 ASP 160 H -0.06 0.02 -0.21 -0.55 8.40 7.61 3gkqA1 ASP 160 HA -0.05 0.18 0.62 -0.75 4.63 4.63 3gkqA1 ASP 160 HB2 -0.04 0.19 0.24 -0.04 2.71 3.07 3gkqA1 ASP 160 HB3 -0.04 -0.04 0.07 -0.04 2.70 2.66 3gkqA1 LEU 161 H -0.10 0.49 -0.56 -0.55 8.37 7.65 3gkqA1 LEU 161 HA -0.08 0.06 0.61 -0.75 4.35 4.18 3gkqA1 LEU 161 HB2 -0.10 -0.12 -0.04 -0.04 1.64 1.34 3gkqA1 LEU 161 HB3 -0.20 0.12 0.04 -0.04 1.64 1.56 3gkqA1 LEU 161 HG 0.00 0.00 -0.12 -0.04 1.64 1.49 3gkqA1 LEU 161 HD13 -0.14 0.03 -0.12 -0.04 0.93 0.66 3gkqA1 LEU 161 HD23 -0.02 0.00 -0.29 -0.04 0.89 0.54 3gkqA1 ALA 162 H -0.09 0.63 0.32 -0.55 8.40 8.72 3gkqA1 ALA 162 HA -0.09 0.05 0.64 -0.75 4.34 4.19 3gkqA1 ALA 162 HB3 0.08 -0.01 0.13 -0.04 1.41 1.57 3gkqA1 VAL 163 H -0.24 0.15 0.21 -0.55 8.24 7.81 3gkqA1 VAL 163 HA 0.04 0.37 1.19 -0.75 4.13 4.98 3gkqA1 VAL 163 HB -0.20 -0.04 0.08 -0.04 2.12 1.92 3gkqA1 VAL 163 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.87 3gkqA1 VAL 163 HG23 -0.29 0.03 -0.29 -0.04 0.95 0.36 3gkqA1 HIS 164 H -0.05 0.62 0.42 -0.55 8.41 8.85 3gkqA1 HIS 164 HA -0.29 0.12 0.77 -0.75 4.63 4.47 3gkqA1 HIS 164 HB2 -1.52 -0.01 0.05 -0.04 3.26 1.74 3gkqA1 HIS 164 HB3 -1.49 -0.00 0.11 -0.04 3.20 1.77 3gkqA1 HIS 164 HD2 -0.22 -0.01 0.14 -0.04 6.97 6.84 3gkqA1 HIS 164 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.59 3gkqA1 GLY 165 H -0.10 0.24 0.26 -0.55 8.43 8.28 3gkqA1 GLY 165 HA2 0.34 0.10 0.66 -0.51 4.01 4.59 3gkqA1 GLY 165 HA3 0.13 0.10 0.50 -0.51 4.01 4.23 3gkqA1 GLN 166 H 0.14 0.61 0.42 -0.55 8.47 9.10 3gkqA1 GLN 166 HA -0.04 0.08 0.70 -0.75 4.36 4.35 3gkqA1 GLN 166 HB2 -0.03 0.03 0.13 -0.04 2.15 2.24 3gkqA1 GLN 166 HB3 0.09 0.04 -0.06 -0.04 2.02 2.05 3gkqA1 GLN 166 HG2 0.13 -0.03 -0.00 -0.04 2.40 2.46 3gkqA1 GLN 166 HG3 0.02 0.02 -0.13 -0.04 2.39 2.25 3gkqA1 GLN 166 HE21 0.05 -0.00 -0.16 -0.04 6.97 6.81 3gkqA1 GLN 166 HE22 0.04 0.03 -0.12 -0.04 7.69 7.60 3gkqA1 HIS 167 H -0.37 0.23 0.24 -0.55 8.41 7.96 3gkqA1 HIS 167 HA -0.04 0.44 1.03 -0.75 4.63 5.31 3gkqA1 HIS 167 HB2 0.02 0.02 -0.09 -0.04 3.26 3.17 3gkqA1 HIS 167 HB3 -0.02 -0.03 -0.17 -0.04 3.20 2.94 3gkqA1 HIS 167 HD2 -0.05 -0.03 -0.19 -0.04 6.97 6.66 3gkqA1 HIS 167 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 3gkqA1 ARG 168 H 0.19 0.53 0.33 -0.55 8.46 8.96 3gkqA1 ARG 168 HA 0.14 0.09 0.69 -0.75 4.34 4.51 3gkqA1 ARG 168 HB2 0.11 0.01 0.12 -0.04 1.90 2.09 3gkqA1 ARG 168 HB3 0.11 0.02 -0.18 -0.04 1.80 1.71 3gkqA1 ARG 168 HG2 0.30 0.02 0.03 -0.04 1.67 1.98 3gkqA1 ARG 168 HG3 0.18 0.03 -0.45 -0.04 1.67 1.40 3gkqA1 ARG 168 HD2 0.25 -0.03 -0.08 -0.04 3.22 3.32 3gkqA1 ARG 168 HD3 0.15 0.00 -0.05 -0.04 3.22 3.28 3gkqA1 VAL 169 H 0.09 0.14 0.19 -0.55 8.24 8.12 3gkqA1 VAL 169 HA 0.06 0.22 0.89 -0.75 4.13 4.55 3gkqA1 VAL 169 HB 0.06 0.03 0.02 -0.04 2.12 2.19 3gkqA1 VAL 169 HG13 0.04 0.00 -0.01 -0.04 0.97 0.96 3gkqA1 VAL 169 HG23 0.06 -0.01 0.06 -0.04 0.95 1.02 3gkqA1 VAL 170 H -0.13 0.74 0.45 -0.55 8.24 8.76 3gkqA1 VAL 170 HA -0.01 0.15 0.95 -0.75 4.13 4.47 3gkqA1 VAL 170 HB -0.95 0.01 0.10 -0.04 2.12 1.24 3gkqA1 VAL 170 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 3gkqA1 VAL 170 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 3gkqA1 ASP 171 H 0.01 0.16 0.09 -0.55 8.40 8.11 3gkqA1 ASP 171 HA -0.10 0.14 0.63 -0.75 4.63 4.55 3gkqA1 ASP 171 HB2 -0.00 -0.02 0.23 -0.04 2.71 2.87 3gkqA1 ASP 171 HB3 -0.05 0.03 0.21 -0.04 2.70 2.84 3gkqA1 ALA 172 H 0.04 0.51 -0.01 -0.55 8.40 8.40 3gkqA1 ALA 172 HA -0.00 0.08 0.51 -0.75 4.34 4.17 3gkqA1 ALA 172 HB3 0.10 -0.00 -0.22 -0.04 1.41 1.24 3gkqA1 ASN 173 H 0.03 0.10 0.10 -0.55 8.53 8.21 3gkqA1 ASN 173 HA 0.15 0.20 0.34 -0.75 4.76 4.70 3gkqA1 ASN 173 HB2 0.03 0.17 0.22 -0.04 2.88 3.26 3gkqA1 ASN 173 HB3 -0.06 -0.14 0.10 -0.04 2.79 2.64 3gkqA1 ASN 173 HD21 0.19 0.36 0.33 -0.04 7.03 7.87 3gkqA1 ASN 173 HD22 0.13 0.34 0.30 -0.04 7.74 8.47 3gkqA1 TRP 174 H 0.40 0.30 0.12 -0.55 7.97 8.24 3gkqA1 TRP 174 HA -0.53 0.04 0.23 -0.75 4.62 3.60 3gkqA1 TRP 174 HB2 0.04 0.32 0.07 -0.04 3.23 3.62 3gkqA1 TRP 174 HB3 0.06 -0.03 0.03 -0.04 3.23 3.25 3gkqA1 TRP 174 HD1 -0.03 0.11 0.11 -0.04 7.22 7.37 3gkqA1 TRP 174 HE1 -0.18 0.27 0.01 -0.04 10.20 10.26 3gkqA1 TRP 174 HE3 0.14 0.02 -0.02 -0.04 7.59 7.69 3gkqA1 TRP 174 HZ2 -0.63 0.09 0.08 -0.04 7.44 6.94 3gkqA1 TRP 174 HZ3 0.43 -0.01 0.11 -0.04 7.13 7.62 3gkqA1 TRP 174 HH2 0.07 -0.00 0.03 -0.04 7.19 7.25 3gkqA1 ARG 175 H -1.08 0.17 -0.26 -0.55 8.46 6.73 3gkqA1 ARG 175 HA -0.95 0.08 0.40 -0.75 4.34 3.12 3gkqA1 ARG 175 HB2 -0.50 0.00 -0.03 -0.04 1.90 1.34 3gkqA1 ARG 175 HB3 -0.37 -0.01 -0.04 -0.04 1.80 1.34 3gkqA1 ARG 175 HG2 -1.77 0.01 0.00 -0.04 1.67 -0.13 3gkqA1 ARG 175 HG3 -2.61 -0.02 0.03 -0.04 1.67 -0.97 3gkqA1 ARG 175 HD2 -1.16 -0.04 -0.08 -0.04 3.22 1.90 3gkqA1 ARG 175 HD3 -0.80 0.19 -0.07 -0.04 3.22 2.50 3gkqA1 MET 176 H -0.30 0.37 -0.37 -0.55 8.47 7.62 3gkqA1 MET 176 HA -0.25 0.03 0.35 -0.75 4.52 3.89 3gkqA1 MET 176 HB2 -0.10 0.16 -0.03 -0.04 2.15 2.14 3gkqA1 MET 176 HB3 -0.11 -0.02 0.04 -0.04 2.03 1.90 3gkqA1 MET 176 HG2 -0.12 -0.05 0.01 -0.04 2.63 2.42 3gkqA1 MET 176 HG3 -0.05 0.06 0.05 -0.04 2.56 2.58 3gkqA1 MET 176 HE3 -0.45 -0.01 -0.25 -0.04 2.10 1.35 3gkqA1 GLY 177 H -0.45 0.33 -0.42 -0.55 8.43 7.34 3gkqA1 GLY 177 HA2 -0.34 0.03 0.36 -0.51 4.01 3.54 3gkqA1 GLY 177 HA3 -0.59 0.09 0.21 -0.51 4.01 3.22 3gkqA1 VAL 178 H -0.56 0.40 -0.07 -0.55 8.24 7.46 3gkqA1 VAL 178 HA -0.81 0.04 0.31 -0.75 4.13 2.92 3gkqA1 VAL 178 HB -0.17 0.03 0.03 -0.04 2.12 1.97 3gkqA1 VAL 178 HG13 -0.77 -0.01 -0.14 -0.04 0.97 0.01 3gkqA1 VAL 178 HG23 0.24 0.09 0.04 -0.04 0.95 1.27 3gkqA1 GLU 179 H -0.27 0.75 -0.14 -0.55 8.60 8.39 3gkqA1 GLU 179 HA -0.09 -0.01 0.27 -0.75 4.29 3.70 3gkqA1 GLU 179 HB2 -0.21 0.04 0.07 -0.04 2.09 1.95 3gkqA1 GLU 179 HB3 -0.14 -0.07 -0.10 -0.04 1.99 1.64 3gkqA1 GLU 179 HG2 0.04 0.10 0.01 -0.04 2.34 2.45 3gkqA1 GLU 179 HG3 -0.14 -0.07 -0.16 -0.04 2.34 1.92 3gkqA1 ASN 180 H -0.27 0.53 -0.30 -0.55 8.53 7.94 3gkqA1 ASN 180 HA -0.26 -0.06 0.32 -0.75 4.76 4.01 3gkqA1 ASN 180 HB2 -0.20 -0.05 0.03 -0.04 2.88 2.62 3gkqA1 ASN 180 HB3 -0.26 0.14 0.13 -0.04 2.79 2.76 3gkqA1 ASN 180 HD21 -0.27 -0.04 -0.02 -0.04 7.03 6.66 3gkqA1 ASN 180 HD22 -0.28 -0.05 0.01 -0.04 7.74 7.38 3gkqA1 GLY 181 H -0.34 0.60 -0.24 -0.55 8.43 7.91 3gkqA1 GLY 181 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 3gkqA1 GLY 181 HA3 -0.01 0.01 0.25 -0.51 4.01 3.75 3gkqA1 PHE 182 H -0.08 0.64 -0.21 -0.55 8.34 8.14 3gkqA1 PHE 182 HA -0.12 0.11 0.56 -0.75 4.62 4.42 3gkqA1 PHE 182 HB2 -0.36 -0.02 -0.04 -0.04 3.15 2.68 3gkqA1 PHE 182 HB3 -0.31 0.04 0.02 -0.04 3.06 2.77 3gkqA1 PHE 182 HD2 -0.16 0.02 -0.17 -0.04 7.28 6.93 3gkqA1 PHE 182 HE2 -0.12 0.11 -0.21 -0.04 7.38 7.12 3gkqA1 PHE 182 HZ -0.15 -0.02 -0.42 -0.04 7.32 6.69 3gkqA1 ASP 183 H -0.08 0.45 -0.66 -0.55 8.40 7.57 3gkqA1 ASP 183 HA -0.12 0.01 0.79 -0.75 4.63 4.56 3gkqA1 ASP 183 HB2 -0.09 0.31 0.00 -0.04 2.71 2.89 3gkqA1 ASP 183 HB3 -0.09 0.15 0.12 -0.04 2.70 2.84 3gkqA1 ALA 184 H -0.11 0.18 0.15 -0.55 8.40 8.08 3gkqA1 ALA 184 HA 0.06 0.24 0.55 -0.75 4.34 4.44 3gkqA1 ALA 184 HB3 -0.15 0.01 0.07 -0.04 1.41 1.30 3gkqA1 GLY 185 H 0.10 0.09 -0.05 -0.55 8.43 8.02 3gkqA1 GLY 185 HA2 0.15 0.17 0.65 -0.51 4.01 4.47 3gkqA1 GLY 185 HA3 0.18 -0.01 0.33 -0.51 4.01 4.00 3gkqA1 HIS 186 H 0.23 0.23 -0.57 -0.55 8.41 7.75 3gkqA1 HIS 186 HA 0.05 0.10 0.47 -0.75 4.63 4.50 3gkqA1 HIS 186 HB2 -0.02 -0.03 0.07 -0.04 3.26 3.24 3gkqA1 HIS 186 HB3 0.01 -0.03 0.00 -0.04 3.20 3.14 3gkqA1 HIS 186 HD2 -0.17 -0.11 -0.13 -0.04 6.97 6.52 3gkqA1 HIS 186 HE1 0.10 0.03 -0.00 -0.04 7.75 7.83 3gkqA1 VAL 187 H -0.07 0.24 -0.41 -0.55 8.24 7.45 3gkqA1 VAL 187 HA -0.10 0.02 0.23 -0.75 4.13 3.53 3gkqA1 VAL 187 HB 0.05 0.04 -0.03 -0.04 2.12 2.14 3gkqA1 VAL 187 HG13 0.04 0.01 -0.02 -0.04 0.97 0.95 3gkqA1 VAL 187 HG23 -0.07 0.04 -0.26 -0.04 0.95 0.62 3gkqA1 PHE 188 H 0.13 0.21 -0.63 -0.55 8.34 7.50 3gkqA1 PHE 188 HA -0.06 0.08 0.42 -0.75 4.62 4.30 3gkqA1 PHE 188 HB2 -0.04 0.16 0.14 -0.04 3.15 3.37 3gkqA1 PHE 188 HB3 -0.04 -0.03 0.06 -0.04 3.06 3.00 3gkqA1 PHE 188 HD2 -0.05 0.02 -0.06 -0.04 7.28 7.15 3gkqA1 PHE 188 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 3gkqA1 PHE 188 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 3gkqA1 ILE 189 H -0.03 0.56 -0.13 -0.55 8.25 8.09 3gkqA1 ILE 189 HA -0.16 0.04 0.41 -0.75 4.18 3.71 3gkqA1 ILE 189 HB -0.20 -0.03 0.04 -0.04 1.89 1.65 3gkqA1 ILE 189 HG12 -0.22 0.54 0.10 -0.04 1.49 1.87 3gkqA1 ILE 189 HG13 -1.06 0.00 -0.32 -0.04 1.21 -0.21 3gkqA1 ILE 189 HG23 0.00 -0.02 0.04 -0.04 0.93 0.91 3gkqA1 ILE 189 HD13 -0.17 -0.03 -0.22 -0.04 0.88 0.42 3gkqA1 HIS 190 H -0.18 0.47 -0.49 -0.55 8.41 7.67 3gkqA1 HIS 190 HA -0.24 0.11 0.81 -0.75 4.63 4.56 3gkqA1 HIS 190 HB2 -0.16 0.19 0.07 -0.04 3.26 3.33 3gkqA1 HIS 190 HB3 -0.44 -0.09 0.16 -0.04 3.20 2.79 3gkqA1 HIS 190 HD2 -0.35 -0.02 -0.12 -0.04 6.97 6.43 3gkqA1 HIS 190 HE1 -0.21 -0.12 -0.03 -0.04 7.75 7.35 3gkqA1 LYS 191 H -0.17 0.42 -0.28 -0.55 8.42 7.84 3gkqA1 LYS 191 HA -0.01 0.09 0.32 -0.75 4.32 3.96 3gkqA1 LYS 191 HB2 -0.10 -0.01 0.11 -0.04 1.87 1.83 3gkqA1 LYS 191 HB3 -0.20 0.05 0.14 -0.04 1.79 1.73 3gkqA1 LYS 191 HG2 -0.35 0.08 0.06 -0.04 1.46 1.21 3gkqA1 LYS 191 HG3 -0.20 -0.06 -0.15 -0.04 1.46 1.00 3gkqA1 LYS 191 HD2 -0.35 -0.04 0.01 -0.04 1.69 1.26 3gkqA1 LYS 191 HD3 -1.06 0.04 0.09 -0.04 1.68 0.71 3gkqA1 LYS 191 HE2 -0.32 -0.05 -0.02 -0.04 2.99 2.56 3gkqA1 LYS 191 HE3 -0.76 -0.08 -0.02 -0.04 2.99 2.10 3gkqA1 SER 192 H -0.07 0.10 -0.49 -0.55 8.46 7.46 3gkqA1 SER 192 HA -0.01 0.23 0.90 -0.75 4.49 4.85 3gkqA1 SER 192 HB2 -0.05 0.02 0.01 -0.04 3.95 3.89 3gkqA1 SER 192 HB3 -0.02 -0.04 0.14 -0.04 3.93 3.98 3gkqA1 SER 193 H 0.02 0.53 -0.09 -0.55 8.46 8.38 3gkqA1 SER 193 HA 0.05 0.09 0.52 -0.75 4.49 4.40 3gkqA1 SER 193 HB2 0.04 0.07 0.28 -0.04 3.95 4.30 3gkqA1 SER 193 HB3 0.19 0.05 0.19 -0.04 3.93 4.31 3gkqA1 ILE 194 H 0.07 0.27 0.28 -0.55 8.25 8.32 3gkqA1 ILE 194 HA 0.03 0.09 0.47 -0.75 4.18 4.01 3gkqA1 ILE 194 HB 0.02 -0.03 0.13 -0.04 1.89 1.97 3gkqA1 ILE 194 HG12 0.07 0.06 0.23 -0.04 1.49 1.81 3gkqA1 ILE 194 HG13 0.07 0.08 -0.06 -0.04 1.21 1.26 3gkqA1 ILE 194 HG23 0.03 0.02 0.12 -0.04 0.93 1.05 3gkqA1 ILE 194 HD13 0.03 0.02 0.07 -0.04 0.88 0.95 3gkqA1 LEU 195 H 0.13 0.12 -0.38 -0.55 8.37 7.70 3gkqA1 LEU 195 HA 0.07 0.06 0.33 -0.75 4.35 4.05 3gkqA1 LEU 195 HB2 0.16 0.23 0.01 -0.04 1.64 2.00 3gkqA1 LEU 195 HB3 0.24 -0.01 -0.04 -0.04 1.64 1.79 3gkqA1 LEU 195 HG -0.05 0.02 -0.34 -0.04 1.64 1.24 3gkqA1 LEU 195 HD13 0.11 0.00 -0.12 -0.04 0.93 0.88 3gkqA1 LEU 195 HD23 -0.43 -0.01 -0.07 -0.04 0.89 0.34 3gkqA1 LEU 196 H 0.01 0.37 -0.35 -0.55 8.37 7.85 3gkqA1 LEU 196 HA -0.15 0.04 0.33 -0.75 4.35 3.82 3gkqA1 LEU 196 HB2 -0.34 -0.01 0.11 -0.04 1.64 1.36 3gkqA1 LEU 196 HB3 -1.44 0.09 0.01 -0.04 1.64 0.25 3gkqA1 LEU 196 HG -0.00 0.01 0.06 -0.04 1.64 1.66 3gkqA1 LEU 196 HD13 -0.08 0.05 -0.02 -0.04 0.93 0.84 3gkqA1 LEU 196 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 3gkqA1 ASP 197 H -0.01 0.22 -0.03 -0.55 8.40 8.04 3gkqA1 ASP 197 HA 0.20 0.09 0.54 -0.75 4.63 4.70 3gkqA1 ASP 197 HB2 0.06 0.03 0.12 -0.04 2.71 2.88 3gkqA1 ASP 197 HB3 0.08 -0.01 0.02 -0.04 2.70 2.74 3gkqA1 GLY 198 H 0.03 0.36 -0.23 -0.55 8.43 8.04 3gkqA1 GLY 198 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 3gkqA1 GLY 198 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 3gkqA1 ASN 199 H 0.04 0.31 -0.59 -0.55 8.53 7.75 3gkqA1 ASN 199 HA 0.06 0.11 0.71 -0.75 4.76 4.88 3gkqA1 ASN 199 HB2 0.15 -0.05 -0.23 -0.04 2.88 2.70 3gkqA1 ASN 199 HB3 0.08 0.09 0.01 -0.04 2.79 2.93 3gkqA1 ASN 199 HD21 0.12 -0.18 0.09 -0.04 7.03 7.02 3gkqA1 ASN 199 HD22 0.03 0.19 0.08 -0.04 7.74 8.01 3gkqA1 ASP 200 H 0.08 0.33 -0.04 -0.55 8.40 8.22 3gkqA1 ASP 200 HA 0.15 0.11 0.42 -0.75 4.63 4.55 3gkqA1 ASP 200 HB2 0.06 0.04 0.03 -0.04 2.71 2.79 3gkqA1 ASP 200 HB3 0.06 0.08 -0.08 -0.04 2.70 2.71 3gkqA1 ILE 201 H 0.08 0.38 -0.05 -0.55 8.25 8.11 3gkqA1 ILE 201 HA 0.07 0.17 0.70 -0.75 4.18 4.37 3gkqA1 ILE 201 HB -0.01 -0.02 -0.05 -0.04 1.89 1.77 3gkqA1 ILE 201 HG12 -0.16 -0.07 -0.14 -0.04 1.49 1.08 3gkqA1 ILE 201 HG13 -0.04 0.02 -0.10 -0.04 1.21 1.05 3gkqA1 ILE 201 HG23 0.07 -0.01 -0.44 -0.04 0.93 0.51 3gkqA1 ILE 201 HD13 -0.02 0.09 -0.16 -0.04 0.88 0.75 3gkqA1 ALA 202 H 0.12 0.50 0.14 -0.55 8.40 8.61 3gkqA1 ALA 202 HA 0.28 0.23 0.60 -0.75 4.34 4.70 3gkqA1 ALA 202 HB3 0.19 -0.01 0.00 -0.04 1.41 1.55 3gkqA1 LEU 203 H 0.38 0.78 0.18 -0.55 8.37 9.16 3gkqA1 LEU 203 HA 0.14 0.19 0.87 -0.75 4.35 4.79 3gkqA1 LEU 203 HB2 0.15 -0.05 -0.23 -0.04 1.64 1.48 3gkqA1 LEU 203 HB3 0.14 -0.02 0.09 -0.04 1.64 1.81 3gkqA1 LEU 203 HG 0.07 0.23 -0.22 -0.04 1.64 1.68 3gkqA1 LEU 203 HD13 0.18 -0.03 -0.03 -0.04 0.93 1.01 3gkqA1 LEU 203 HD23 0.24 -0.03 -0.14 -0.04 0.89 0.91 3gkqA1 PRO 204 HA -0.73 -0.03 0.47 -0.51 4.44 3.65 3gkqA1 PRO 204 HB2 -0.80 -0.01 0.05 -0.04 2.28 1.47 3gkqA1 PRO 204 HB3 -1.54 -0.04 -0.13 -0.04 2.02 0.26 3gkqA1 PRO 204 HG2 -0.60 0.03 -0.13 -0.04 2.03 1.29 3gkqA1 PRO 204 HG3 -0.42 0.03 -0.02 -0.04 2.03 1.58 3gkqA1 PRO 204 HD2 -0.02 0.14 0.13 -0.04 3.68 3.89 3gkqA1 PRO 204 HD3 -0.06 0.15 -0.06 -0.04 3.65 3.64 3gkqA1 LEU 205 H -0.31 0.92 0.39 -0.55 8.37 8.83 3gkqA1 LEU 205 HA 0.01 0.14 0.53 -0.75 4.35 4.27 3gkqA1 LEU 205 HB2 -0.05 -0.03 -0.01 -0.04 1.64 1.51 3gkqA1 LEU 205 HB3 0.15 -0.04 -0.09 -0.04 1.64 1.62 3gkqA1 LEU 205 HG 0.02 -0.05 -0.23 -0.04 1.64 1.34 3gkqA1 LEU 205 HD13 0.08 -0.04 -0.43 -0.04 0.93 0.50 3gkqA1 LEU 205 HD23 0.09 0.07 -0.20 -0.04 0.89 0.80 3gkqA1 GLY 206 H -0.38 0.16 0.14 -0.55 8.43 7.81 3gkqA1 GLY 206 HA2 -0.37 0.18 0.44 -0.51 4.01 3.74 3gkqA1 GLY 206 HA3 -0.16 0.00 0.35 -0.51 4.01 3.69 3gkqA1 PHE 207 H -0.02 0.25 0.18 -0.55 8.34 8.20 3gkqA1 PHE 207 HA -0.05 0.14 0.74 -0.75 4.62 4.69 3gkqA1 PHE 207 HB2 -0.08 -0.07 -0.10 -0.04 3.15 2.85 3gkqA1 PHE 207 HB3 -0.05 0.05 -0.17 -0.04 3.06 2.85 3gkqA1 PHE 207 HD2 -0.05 -0.06 -0.20 -0.04 7.28 6.92 3gkqA1 PHE 207 HE2 -0.04 0.12 -0.04 -0.04 7.38 7.38 3gkqA1 PHE 207 HZ -0.03 0.08 -0.06 -0.04 7.32 7.27 3gkqA1 ALA 208 H 0.12 0.39 0.08 -0.55 8.40 8.44 3gkqA1 ALA 208 HA 0.02 0.13 0.87 -0.75 4.34 4.61 3gkqA1 ALA 208 HB3 0.03 -0.00 0.17 -0.04 1.41 1.57 3gkqA1 PRO 209 HA -0.01 0.16 0.47 -0.51 4.44 4.56 3gkqA1 PRO 209 HB2 -0.06 0.01 -0.03 -0.04 2.28 2.16 3gkqA1 PRO 209 HB3 -0.07 0.05 0.01 -0.04 2.02 1.97 3gkqA1 PRO 209 HG2 -0.15 -0.12 -0.09 -0.04 2.03 1.63 3gkqA1 PRO 209 HG3 -0.07 0.02 -0.08 -0.04 2.03 1.86 3gkqA1 PRO 209 HD2 -0.06 0.05 0.15 -0.04 3.68 3.79 3gkqA1 PRO 209 HD3 0.00 0.42 -0.49 -0.04 3.65 3.54 3gkqA1 GLY 210 H 0.01 0.38 0.19 -0.55 8.43 8.47 3gkqA1 GLY 210 HA2 0.01 0.14 0.72 -0.51 4.01 4.37 3gkqA1 GLY 210 HA3 0.03 0.01 0.39 -0.51 4.01 3.93 3gkqA1 ASP 211 H 0.03 0.12 0.13 -0.55 8.40 8.13 3gkqA1 ASP 211 HA 0.01 0.13 0.43 -0.75 4.63 4.44 3gkqA1 ASP 211 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 3gkqA1 ASP 211 HB3 0.02 0.07 0.15 -0.04 2.70 2.90 3gkqA1 PRO 212 HA -0.03 0.08 0.39 -0.51 4.44 4.37 3gkqA1 PRO 212 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 3gkqA1 PRO 212 HB3 -0.01 0.04 0.15 -0.04 2.02 2.15 3gkqA1 PRO 212 HG2 0.00 -0.00 0.07 -0.04 2.03 2.05 3gkqA1 PRO 212 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 3gkqA1 PRO 212 HD2 0.00 0.03 0.25 -0.04 3.68 3.92 3gkqA1 PRO 212 HD3 -0.00 0.23 0.22 -0.04 3.65 4.05 3gkqA1 GLU 213 H -0.01 0.02 -0.49 -0.55 8.60 7.58 3gkqA1 GLU 213 HA -0.01 0.16 0.54 -0.75 4.29 4.22 3gkqA1 GLU 213 HB2 0.00 -0.01 -0.00 -0.04 2.09 2.04 3gkqA1 GLU 213 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 3gkqA1 GLU 213 HG2 0.00 -0.06 0.00 -0.04 2.34 2.25 3gkqA1 GLU 213 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 3gkqA1 GLN 214 H -0.03 0.43 -0.16 -0.55 8.47 8.16 3gkqA1 GLN 214 HA -0.09 0.30 1.00 -0.75 4.36 4.82 3gkqA1 GLN 214 HB2 0.02 -0.10 0.00 -0.04 2.15 2.03 3gkqA1 GLN 214 HB3 0.03 0.03 0.07 -0.04 2.02 2.10 3gkqA1 GLN 214 HG2 -0.27 0.04 0.13 -0.04 2.40 2.26 3gkqA1 GLN 214 HG3 -0.03 0.02 0.09 -0.04 2.39 2.43 3gkqA1 GLN 214 HE21 0.09 -0.02 0.02 -0.04 6.97 7.03 3gkqA1 GLN 214 HE22 0.08 -0.05 0.01 -0.04 7.69 7.69 3gkqA1 LEU 215 H -0.09 0.22 -0.33 -0.55 8.37 7.63 3gkqA1 LEU 215 HA -0.19 0.23 0.31 -0.75 4.35 3.95 3gkqA1 LEU 215 HB2 -0.08 0.11 -0.01 -0.04 1.64 1.61 3gkqA1 LEU 215 HB3 -0.12 -0.14 -0.02 -0.04 1.64 1.32 3gkqA1 LEU 215 HG -0.05 0.17 -0.13 -0.04 1.64 1.58 3gkqA1 LEU 215 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.76 3gkqA1 LEU 215 HD23 -0.06 -0.03 -0.12 -0.04 0.89 0.64 3gkqA1 THR 216 H -0.08 0.23 -0.23 -0.55 8.28 7.65 3gkqA1 THR 216 HA -0.02 0.23 0.89 -0.75 4.39 4.74 3gkqA1 THR 216 HB 0.05 0.02 0.07 -0.04 4.32 4.41 3gkqA1 THR 216 HG23 -0.03 -0.03 -0.29 -0.04 1.22 0.83 3gkqA1 ARG 217 H 0.08 0.42 0.28 -0.55 8.46 8.68 3gkqA1 ARG 217 HA 0.03 0.13 0.75 -0.75 4.34 4.49 3gkqA1 ARG 217 HB2 0.00 0.07 -0.12 -0.04 1.90 1.80 3gkqA1 ARG 217 HB3 0.12 -0.06 0.06 -0.04 1.80 1.89 3gkqA1 ARG 217 HG2 0.11 0.04 -0.19 -0.04 1.67 1.58 3gkqA1 ARG 217 HG3 0.03 0.01 0.09 -0.04 1.67 1.76 3gkqA1 ARG 217 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 3gkqA1 ARG 217 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 3gkqA1 SER 218 H 0.03 0.17 0.18 -0.55 8.46 8.29 3gkqA1 SER 218 HA -0.03 0.27 1.13 -0.75 4.49 5.10 3gkqA1 SER 218 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 3gkqA1 SER 218 HB3 -0.02 0.07 -0.00 -0.04 3.93 3.94 3gkqA1 VAL 219 H -0.07 0.67 0.34 -0.55 8.24 8.64 3gkqA1 VAL 219 HA 0.07 0.07 0.89 -0.75 4.13 4.40 3gkqA1 VAL 219 HB 0.19 -0.05 0.22 -0.04 2.12 2.43 3gkqA1 VAL 219 HG13 0.21 0.01 -0.03 -0.04 0.97 1.11 3gkqA1 VAL 219 HG23 0.37 0.01 -0.20 -0.04 0.95 1.09 3gkqA1 THR 220 H -0.03 0.09 0.11 -0.55 8.28 7.90 3gkqA1 THR 220 HA -0.27 0.29 0.99 -0.75 4.39 4.65 3gkqA1 THR 220 HB -0.29 -0.01 -0.16 -0.04 4.32 3.82 3gkqA1 THR 220 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 3gkqA1 GLY 221 H -0.02 0.00 0.03 -0.55 8.43 7.90 3gkqA1 GLY 221 HA2 -0.02 0.03 0.46 -0.51 4.01 3.96 3gkqA1 GLY 221 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 3gkqA1 GLU 222 H -0.00 0.05 0.18 -0.55 8.60 8.29 3gkqA1 GLU 222 HA -0.01 0.23 0.69 -0.75 4.29 4.44 3gkqA1 GLU 222 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 3gkqA1 GLU 222 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 3gkqA1 GLU 222 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 3gkqA1 GLU 222 HG3 0.02 0.09 0.03 -0.04 2.34 2.44 3gkqA1 GLY 223 H 0.01 0.19 0.12 -0.55 8.43 8.20 3gkqA1 GLY 223 HA2 0.02 -0.04 0.34 -0.51 4.01 3.82 3gkqA1 GLY 223 HA3 0.01 0.12 0.61 -0.51 4.01 4.25 3gkqA1 ALA 224 H 0.02 0.28 -0.47 -0.55 8.40 7.68 3gkqA1 ALA 224 HA 0.01 0.12 0.70 -0.75 4.34 4.40 3gkqA1 ALA 224 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.26 3gkqA1 PRO 225 HA 0.11 0.26 0.55 -0.51 4.44 4.85 3gkqA1 PRO 225 HB2 -0.04 -0.04 -0.13 -0.04 2.28 2.03 3gkqA1 PRO 225 HB3 -0.06 0.16 -0.01 -0.04 2.02 2.07 3gkqA1 PRO 225 HG2 -0.31 -0.08 0.00 -0.04 2.03 1.60 3gkqA1 PRO 225 HG3 -0.38 0.05 -0.01 -0.04 2.03 1.66 3gkqA1 PRO 225 HD2 -0.06 -0.05 0.14 -0.04 3.68 3.68 3gkqA1 PRO 225 HD3 -0.06 0.26 0.08 -0.04 3.65 3.89 3gkqA1 LYS 226 H 0.23 0.22 0.25 -0.55 8.42 8.57 3gkqA1 LYS 226 HA 0.17 0.23 0.97 -0.75 4.32 4.94 3gkqA1 LYS 226 HB2 0.06 -0.09 0.17 -0.04 1.87 1.97 3gkqA1 LYS 226 HB3 -0.11 0.03 0.17 -0.04 1.79 1.84 3gkqA1 LYS 226 HG2 -0.08 0.05 -0.15 -0.04 1.46 1.24 3gkqA1 LYS 226 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 3gkqA1 LYS 226 HD2 -0.18 -0.03 0.03 -0.04 1.69 1.47 3gkqA1 LYS 226 HD3 -0.67 -0.03 0.04 -0.04 1.68 0.98 3gkqA1 LYS 226 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 3gkqA1 LYS 226 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 3gkqA1 GLY 227 H -0.11 0.35 0.37 -0.55 8.43 8.50 3gkqA1 GLY 227 HA2 -0.27 0.03 0.66 -0.51 4.01 3.92 3gkqA1 GLY 227 HA3 -1.29 0.14 0.47 -0.51 4.01 2.82 3gkqA1 VAL 228 H -0.99 0.56 0.40 -0.55 8.24 7.66 3gkqA1 VAL 228 HA -0.28 0.24 1.15 -0.75 4.13 4.48 3gkqA1 VAL 228 HB -0.42 -0.05 0.07 -0.04 2.12 1.68 3gkqA1 VAL 228 HG13 0.13 0.01 -0.15 -0.04 0.97 0.92 3gkqA1 VAL 228 HG23 -0.06 -0.01 -0.31 -0.04 0.95 0.53 3gkqA1 PHE 229 H 0.05 0.70 0.40 -0.55 8.34 8.93 3gkqA1 PHE 229 HA -0.02 0.21 1.00 -0.75 4.62 5.05 3gkqA1 PHE 229 HB2 -0.02 -0.01 0.18 -0.04 3.15 3.25 3gkqA1 PHE 229 HB3 0.01 0.04 -0.07 -0.04 3.06 2.99 3gkqA1 PHE 229 HD2 0.04 0.05 -0.11 -0.04 7.28 7.23 3gkqA1 PHE 229 HE2 0.28 -0.00 -0.13 -0.04 7.38 7.48 3gkqA1 PHE 229 HZ 0.41 -0.01 -0.10 -0.04 7.32 7.57 3gkqA1 ASP 230 H 0.23 0.88 0.39 -0.55 8.40 9.36 3gkqA1 ASP 230 HA -0.03 0.08 0.82 -0.75 4.63 4.75 3gkqA1 ASP 230 HB2 -0.45 0.02 0.04 -0.04 2.71 2.28 3gkqA1 ASP 230 HB3 -0.02 0.05 0.25 -0.04 2.70 2.94 3gkqA1 LEU 231 H -0.08 0.81 0.36 -0.55 8.37 8.91 3gkqA1 LEU 231 HA -0.04 0.11 0.79 -0.75 4.35 4.46 3gkqA1 LEU 231 HB2 -0.28 0.01 -0.47 -0.04 1.64 0.86 3gkqA1 LEU 231 HB3 -0.44 0.00 0.05 -0.04 1.64 1.20 3gkqA1 LEU 231 HG -0.01 0.01 -0.37 -0.04 1.64 1.23 3gkqA1 LEU 231 HD13 -0.15 0.00 -0.32 -0.04 0.93 0.42 3gkqA1 LEU 231 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.64 3gkqA1 LEU 232 H -0.18 0.09 -0.21 -0.55 8.37 7.53 3gkqA1 LEU 232 HA -0.13 0.13 0.43 -0.75 4.35 4.02 3gkqA1 LEU 232 HB2 -0.25 -0.01 0.09 -0.04 1.64 1.44 3gkqA1 LEU 232 HB3 -0.46 0.03 -0.04 -0.04 1.64 1.13 3gkqA1 LEU 232 HG -0.17 -0.00 -0.01 -0.04 1.64 1.42 3gkqA1 LEU 232 HD13 -0.24 -0.00 -0.05 -0.04 0.93 0.60 3gkqA1 LEU 232 HD23 -0.23 0.02 -0.21 -0.04 0.89 0.43 3gkqA1 GLY 233 H -0.22 0.12 -0.15 -0.55 8.43 7.64 3gkqA1 GLY 233 HA2 -0.28 0.05 0.29 -0.51 4.01 3.55 3gkqA1 GLY 233 HA3 -0.12 0.16 0.31 -0.51 4.01 3.85 3gkqA1 GLU 234 H 0.06 0.15 -0.08 -0.55 8.60 8.18 3gkqA1 GLU 234 HA -0.02 0.05 0.34 -0.75 4.29 3.90 3gkqA1 GLU 234 HB2 0.05 0.01 0.12 -0.04 2.09 2.23 3gkqA1 GLU 234 HB3 0.26 0.05 0.02 -0.04 1.99 2.28 3gkqA1 GLU 234 HG2 -0.32 0.01 0.17 -0.04 2.34 2.16 3gkqA1 GLU 234 HG3 -0.07 -0.02 0.11 -0.04 2.34 2.32 3gkqA1 HIS 235 H 0.09 0.26 -1.52 -0.55 8.41 6.69 3gkqA1 HIS 235 HA -0.02 0.08 0.73 -0.75 4.63 4.67 3gkqA1 HIS 235 HB2 -0.06 0.16 0.11 -0.04 3.26 3.44 3gkqA1 HIS 235 HB3 -0.03 -0.22 0.14 -0.04 3.20 3.04 3gkqA1 HIS 235 HD2 -0.02 -0.17 0.02 -0.04 6.97 6.76 3gkqA1 HIS 235 HE1 -0.03 -0.10 -0.06 -0.04 7.75 7.52 3gkqA1 SER 236 H 0.02 0.37 0.12 -0.55 8.46 8.42 3gkqA1 SER 236 HA 0.04 0.09 0.41 -0.75 4.49 4.27 3gkqA1 SER 236 HB2 0.07 -0.23 -0.38 -0.04 3.95 3.37 3gkqA1 SER 236 HB3 -0.01 0.09 -0.28 -0.04 3.93 3.69 3gkqA1 VAL 237 H 0.08 0.20 0.07 -0.55 8.24 8.05 3gkqA1 VAL 237 HA 0.08 0.23 0.88 -0.75 4.13 4.57 3gkqA1 VAL 237 HB 0.05 -0.06 0.21 -0.04 2.12 2.28 3gkqA1 VAL 237 HG13 0.06 0.02 -0.05 -0.04 0.97 0.96 3gkqA1 VAL 237 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 3gkqA1 PRO 238 HA -0.01 0.11 0.60 -0.51 4.44 4.63 3gkqA1 PRO 238 HB2 -0.22 -0.00 -0.05 -0.04 2.28 1.97 3gkqA1 PRO 238 HB3 0.21 0.08 0.07 -0.04 2.02 2.35 3gkqA1 PRO 238 HG2 0.23 -0.04 0.09 -0.04 2.03 2.27 3gkqA1 PRO 238 HG3 0.23 0.08 0.05 -0.04 2.03 2.35 3gkqA1 PRO 238 HD2 0.12 0.09 0.24 -0.04 3.68 4.09 3gkqA1 PRO 238 HD3 0.16 0.25 0.06 -0.04 3.65 4.08 3gkqA1 ILE 239 H -0.39 0.61 0.12 -0.55 8.25 8.05 3gkqA1 ILE 239 HA -0.05 0.17 0.74 -0.75 4.18 4.29 3gkqA1 ILE 239 HB -0.19 -0.27 0.08 -0.04 1.89 1.47 3gkqA1 ILE 239 HG12 -0.13 -0.01 -0.48 -0.04 1.49 0.83 3gkqA1 ILE 239 HG13 -0.06 0.01 -0.20 -0.04 1.21 0.92 3gkqA1 ILE 239 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 3gkqA1 ILE 239 HD13 -0.00 0.04 -0.20 -0.04 0.88 0.67 3gkqA1 PHE 240 H 0.12 0.29 0.19 -0.55 8.34 8.39 3gkqA1 PHE 240 HA -0.01 0.09 0.88 -0.75 4.62 4.83 3gkqA1 PHE 240 HB2 0.00 0.07 0.06 -0.04 3.15 3.25 3gkqA1 PHE 240 HB3 0.00 -0.00 0.06 -0.04 3.06 3.08 3gkqA1 PHE 240 HD2 0.02 -0.00 -0.13 -0.04 7.28 7.12 3gkqA1 PHE 240 HE2 0.05 0.09 -0.36 -0.04 7.38 7.13 3gkqA1 PHE 240 HZ 0.05 0.08 -0.22 -0.04 7.32 7.20 3gkqA1 GLU 241 H 0.07 0.22 0.05 -0.55 8.60 8.40 3gkqA1 GLU 241 HA 0.07 0.19 0.73 -0.75 4.29 4.53 3gkqA1 GLU 241 HB2 0.05 0.08 0.14 -0.04 2.09 2.32 3gkqA1 GLU 241 HB3 0.08 0.05 -0.13 -0.04 1.99 1.95 3gkqA1 GLU 241 HG2 0.05 0.02 -0.06 -0.04 2.34 2.31 3gkqA1 GLU 241 HG3 0.07 -0.09 0.04 -0.04 2.34 2.31 3gkqA1 ALA 242 H 0.05 0.76 0.35 -0.55 8.40 9.01 3gkqA1 ALA 242 HA 0.02 0.13 0.82 -0.75 4.34 4.55 3gkqA1 ALA 242 HB3 0.02 0.02 -0.07 -0.04 1.41 1.34 3gkqA1 THR 243 H 0.02 0.15 0.14 -0.55 8.28 8.04 3gkqA1 THR 243 HA 0.02 0.18 0.98 -0.75 4.39 4.82 3gkqA1 THR 243 HB 0.01 0.06 -0.30 -0.04 4.32 4.05 3gkqA1 THR 243 HG23 0.02 -0.00 -0.33 -0.04 1.22 0.86 3gkqA1 ILE 244 H 0.01 0.75 0.13 -0.55 8.25 8.59 3gkqA1 ILE 244 HA -0.00 0.12 0.88 -0.75 4.18 4.43 3gkqA1 ILE 244 HB 0.01 0.07 0.07 -0.04 1.89 2.00 3gkqA1 ILE 244 HG12 -0.00 0.03 -0.05 -0.04 1.49 1.42 3gkqA1 ILE 244 HG13 0.01 -0.06 -0.41 -0.04 1.21 0.72 3gkqA1 ILE 244 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.76 3gkqA1 ILE 244 HD13 0.01 0.01 -0.06 -0.04 0.88 0.81 3gkqA1 GLU 245 H -0.00 0.18 0.08 -0.55 8.60 8.31 3gkqA1 GLU 245 HA -0.00 0.04 0.33 -0.75 4.29 3.90 3gkqA1 GLU 245 HB2 -0.00 0.16 -0.05 -0.04 2.09 2.16 3gkqA1 GLU 245 HB3 -0.00 0.02 0.19 -0.04 1.99 2.16 3gkqA1 GLU 245 HG2 -0.00 0.01 0.06 -0.04 2.34 2.36 3gkqA1 GLU 245 HG3 -0.00 -0.04 -0.12 -0.04 2.34 2.13 3gkqA1 GLY 246 H 0.00 0.04 -0.27 -0.55 8.43 7.66 3gkqA1 GLY 246 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 3gkqA1 GLY 246 HA3 0.01 0.11 0.37 -0.51 4.01 3.98 3gkqA1 GLN 247 H 0.01 0.46 -0.62 -0.55 8.47 7.77 3gkqA1 GLN 247 HA 0.01 0.21 0.89 -0.75 4.36 4.71 3gkqA1 GLN 247 HB2 0.01 0.07 0.04 -0.04 2.15 2.23 3gkqA1 GLN 247 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3gkqA1 GLN 247 HG2 0.00 0.15 -0.04 -0.04 2.40 2.48 3gkqA1 GLN 247 HG3 0.00 -0.04 0.01 -0.04 2.39 2.33 3gkqA1 GLN 247 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 3gkqA1 GLN 247 HE22 0.00 0.05 -0.11 -0.04 7.69 7.59 3gkqA1 PRO 248 HA 0.02 -0.02 0.39 -0.51 4.44 4.32 3gkqA1 PRO 248 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 3gkqA1 PRO 248 HB3 0.01 0.02 0.03 -0.04 2.02 2.05 3gkqA1 PRO 248 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 3gkqA1 PRO 248 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 3gkqA1 PRO 248 HD2 0.01 0.11 0.20 -0.04 3.68 3.95 3gkqA1 PRO 248 HD3 0.01 0.17 0.26 -0.04 3.65 4.04 3gkqA1 ALA 249 H 0.03 0.20 0.32 -0.55 8.40 8.40 3gkqA1 ALA 249 HA 0.02 0.21 1.05 -0.75 4.34 4.87 3gkqA1 ALA 249 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 3gkqA1 ILE 250 H 0.04 0.48 0.38 -0.55 8.25 8.60 3gkqA1 ILE 250 HA 0.04 0.18 0.79 -0.75 4.18 4.43 3gkqA1 ILE 250 HB 0.07 0.06 -0.26 -0.04 1.89 1.72 3gkqA1 ILE 250 HG12 0.05 0.12 -0.03 -0.04 1.49 1.59 3gkqA1 ILE 250 HG13 0.03 0.01 0.18 -0.04 1.21 1.38 3gkqA1 ILE 250 HG23 0.13 -0.02 -0.15 -0.04 0.93 0.85 3gkqA1 ILE 250 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.84 3gkqA1 GLN 251 H 0.04 0.30 0.24 -0.55 8.47 8.51 3gkqA1 GLN 251 HA 0.07 0.05 1.08 -0.75 4.36 4.80 3gkqA1 GLN 251 HB2 0.04 0.05 0.10 -0.04 2.15 2.30 3gkqA1 GLN 251 HB3 0.06 0.08 0.16 -0.04 2.02 2.28 3gkqA1 GLN 251 HG2 0.04 -0.01 -0.03 -0.04 2.40 2.36 3gkqA1 GLN 251 HG3 0.03 -0.12 -0.30 -0.04 2.39 1.96 3gkqA1 GLN 251 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 3gkqA1 GLN 251 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 3gkqA1 GLY 252 H 0.15 0.97 0.25 -0.55 8.43 9.24 3gkqA1 GLY 252 HA2 0.09 0.14 0.51 -0.51 4.01 4.24 3gkqA1 GLY 252 HA3 0.16 -0.11 0.42 -0.51 4.01 3.98 3gkqA1 HIS 253 H 0.35 0.52 0.13 -0.55 8.41 8.87 3gkqA1 HIS 253 HA 0.10 0.11 0.92 -0.75 4.63 5.00 3gkqA1 HIS 253 HB2 0.08 0.07 -0.06 -0.04 3.26 3.31 3gkqA1 HIS 253 HB3 0.13 0.01 0.23 -0.04 3.20 3.53 3gkqA1 HIS 253 HD2 0.05 0.01 0.01 -0.04 6.97 6.99 3gkqA1 HIS 253 HE1 0.05 -0.04 -0.16 -0.04 7.75 7.55 3gkqA1 MET 254 H -0.08 0.10 0.03 -0.55 8.47 7.97 3gkqA1 MET 254 HA -0.14 0.02 0.45 -0.75 4.52 4.09 3gkqA1 MET 254 HB2 -0.19 -0.01 0.03 -0.04 2.15 1.94 3gkqA1 MET 254 HB3 -0.24 0.04 0.03 -0.04 2.03 1.82 3gkqA1 MET 254 HG2 -1.02 0.01 -0.01 -0.04 2.63 1.56 3gkqA1 MET 254 HG3 -0.29 -0.02 -0.01 -0.04 2.56 2.20 3gkqA1 MET 254 HE3 -0.28 -0.01 -0.03 -0.04 2.10 1.74 3gkqA1 GLY 255 H -0.03 0.28 0.18 -0.55 8.43 8.32 3gkqA1 GLY 255 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 3gkqA1 GLY 255 HA3 0.12 0.16 -0.25 -0.51 4.01 3.53 3gkqA1 SER 256 H 0.04 0.25 0.19 -0.55 8.46 8.40 3gkqA1 SER 256 HA 0.01 0.18 0.95 -0.75 4.49 4.88 3gkqA1 SER 256 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 3gkqA1 SER 256 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 3gkqA1 LYS 257 H 0.05 0.58 0.26 -0.55 8.42 8.75 3gkqA1 LYS 257 HA 0.03 0.05 0.77 -0.75 4.32 4.42 3gkqA1 LYS 257 HB2 0.04 0.17 0.10 -0.04 1.87 2.14 3gkqA1 LYS 257 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.68 3gkqA1 LYS 257 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 3gkqA1 LYS 257 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 3gkqA1 LYS 257 HD2 0.06 0.51 0.08 -0.04 1.69 2.30 3gkqA1 LYS 257 HD3 0.04 -0.13 0.04 -0.04 1.68 1.59 3gkqA1 LYS 257 HE2 0.05 -0.07 -0.00 -0.04 2.99 2.93 3gkqA1 LYS 257 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 3gkqA1 MET 258 H 0.03 0.17 0.18 -0.55 8.47 8.31 3gkqA1 MET 258 HA 0.08 0.13 0.74 -0.75 4.52 4.72 3gkqA1 MET 258 HB2 0.04 -0.05 0.16 -0.04 2.15 2.27 3gkqA1 MET 258 HB3 0.07 0.06 0.02 -0.04 2.03 2.14 3gkqA1 MET 258 HG2 0.04 0.07 0.06 -0.04 2.63 2.76 3gkqA1 MET 258 HG3 0.05 -0.03 0.02 -0.04 2.56 2.56 3gkqA1 MET 258 HE3 0.11 -0.01 -0.02 -0.04 2.10 2.14 3gkqA1 VAL 259 H 0.09 0.27 0.14 -0.55 8.24 8.19 3gkqA1 VAL 259 HA 0.05 0.18 0.84 -0.75 4.13 4.45 3gkqA1 VAL 259 HB 0.19 0.07 0.07 -0.04 2.12 2.41 3gkqA1 VAL 259 HG13 -0.12 -0.02 -0.60 -0.04 0.97 0.20 3gkqA1 VAL 259 HG23 0.09 0.01 -0.16 -0.04 0.95 0.84 3gkqA1 ALA 260 H 0.17 0.79 0.09 -0.55 8.40 8.90 3gkqA1 ALA 260 HA 0.05 -0.07 0.09 -0.75 4.34 3.66 3gkqA1 ALA 260 HB3 0.05 0.03 -0.04 -0.04 1.41 1.41 3gkqA1 ILE 261 H 0.06 0.21 -0.18 -0.55 8.25 7.79 3gkqA1 ILE 261 HA 0.05 0.10 0.56 -0.75 4.18 4.14 3gkqA1 ILE 261 HB 0.04 0.12 0.21 -0.04 1.89 2.22 3gkqA1 ILE 261 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.39 3gkqA1 ILE 261 HG13 0.06 -0.02 -0.34 -0.04 1.21 0.86 3gkqA1 ILE 261 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.82 3gkqA1 ILE 261 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 3gkqA1 SER 262 H 0.06 0.54 0.15 -0.55 8.46 8.66 3gkqA1 SER 262 HA 0.09 0.18 0.95 -0.75 4.49 4.96 3gkqA1 SER 262 HB2 0.08 0.00 -0.06 -0.04 3.95 3.94 3gkqA1 SER 262 HB3 0.10 0.02 0.17 -0.04 3.93 4.18 3gkqA1 ILE 263 H 0.10 0.27 0.20 -0.55 8.25 8.27 3gkqA1 ILE 263 HA 0.09 0.37 1.17 -0.75 4.18 5.06 3gkqA1 ILE 263 HB 0.03 -0.08 0.11 -0.04 1.89 1.91 3gkqA1 ILE 263 HG12 0.01 -0.03 -0.11 -0.04 1.49 1.32 3gkqA1 ILE 263 HG13 0.02 -0.02 -0.27 -0.04 1.21 0.90 3gkqA1 ILE 263 HG23 0.14 0.02 -0.06 -0.04 0.93 0.98 3gkqA1 ILE 263 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 3gkqA1 SER 264 H 0.09 0.54 0.41 -0.55 8.46 8.94 3gkqA1 SER 264 HA -0.13 0.18 0.88 -0.75 4.49 4.67 3gkqA1 SER 264 HB2 -1.06 0.05 -0.01 -0.04 3.95 2.89 3gkqA1 SER 264 HB3 -0.37 -0.04 -0.10 -0.04 3.93 3.38 3gkqA1 VAL 265 H -1.17 0.45 0.38 -0.55 8.24 7.35 3gkqA1 VAL 265 HA -0.48 0.30 1.05 -0.75 4.13 4.25 3gkqA1 VAL 265 HB -1.17 -0.01 -0.09 -0.04 2.12 0.80 3gkqA1 VAL 265 HG13 -1.37 -0.00 0.01 -0.04 0.97 -0.43 3gkqA1 VAL 265 HG23 -1.13 0.01 -0.17 -0.04 0.95 -0.38 3gkqA1 TRP 266 H -0.12 0.58 0.33 -0.55 7.97 8.21 3gkqA1 TRP 266 HA -0.03 0.20 1.12 -0.75 4.62 5.15 3gkqA1 TRP 266 HB2 -0.13 -0.01 -0.15 -0.04 3.23 2.90 3gkqA1 TRP 266 HB3 -0.05 0.13 -0.11 -0.04 3.23 3.15 3gkqA1 TRP 266 HD1 -0.23 0.22 -0.18 -0.04 7.22 7.00 3gkqA1 TRP 266 HE1 -0.22 0.00 -0.23 -0.04 10.20 9.71 3gkqA1 TRP 266 HE3 -0.07 0.04 -0.79 -0.04 7.59 6.72 3gkqA1 TRP 266 HZ2 -0.65 -0.02 -0.16 -0.04 7.44 6.58 3gkqA1 TRP 266 HZ3 -0.05 0.12 -0.20 -0.04 7.13 6.95 3gkqA1 TRP 266 HH2 -0.08 -0.04 -0.15 -0.04 7.19 6.89 3gkqA1 LEU 267 H 0.30 0.59 0.31 -0.55 8.37 9.03 3gkqA1 LEU 267 HA 0.43 -0.02 0.39 -0.75 4.35 4.40 3gkqA1 LEU 267 HB2 0.17 0.06 0.19 -0.04 1.64 2.02 3gkqA1 LEU 267 HB3 0.00 0.03 0.01 -0.04 1.64 1.65 3gkqA1 LEU 267 HG 0.15 -0.04 -0.05 -0.04 1.64 1.66 3gkqA1 LEU 267 HD13 0.03 0.02 -0.18 -0.04 0.93 0.76 3gkqA1 LEU 267 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.78 3gkqA1 PRO 268 HA 0.09 0.01 0.38 -0.51 4.44 4.41 3gkqA1 PRO 268 HB2 0.05 -0.02 0.14 -0.04 2.28 2.41 3gkqA1 PRO 268 HB3 -0.47 0.00 0.11 -0.04 2.02 1.63 3gkqA1 PRO 268 HG2 0.06 -0.02 -0.01 -0.04 2.03 2.02 3gkqA1 PRO 268 HG3 -0.50 0.22 0.11 -0.04 2.03 1.82 3gkqA1 PRO 268 HD2 0.16 0.28 0.33 -0.04 3.68 4.41 3gkqA1 PRO 268 HD3 0.12 0.00 0.30 -0.04 3.65 4.03 3gkqA1 GLY 269 H 0.21 0.39 0.13 -0.55 8.43 8.61 3gkqA1 GLY 269 HA2 0.12 -0.05 0.27 -0.51 4.01 3.85 3gkqA1 GLY 269 HA3 0.55 0.12 0.88 -0.51 4.01 5.04 3gkqA1 VAL 270 H -0.05 0.61 0.34 -0.55 8.24 8.58 3gkqA1 VAL 270 HA -0.33 0.28 1.17 -0.75 4.13 4.49 3gkqA1 VAL 270 HB -1.11 -0.01 -0.04 -0.04 2.12 0.92 3gkqA1 VAL 270 HG13 -0.14 -0.01 -0.08 -0.04 0.97 0.70 3gkqA1 VAL 270 HG23 -1.45 0.02 -0.14 -0.04 0.95 -0.66 3gkqA1 LEU 271 H -0.20 0.63 0.40 -0.55 8.37 8.66 3gkqA1 LEU 271 HA -0.07 0.25 1.02 -0.75 4.35 4.80 3gkqA1 LEU 271 HB2 0.12 -0.03 -0.00 -0.04 1.64 1.69 3gkqA1 LEU 271 HB3 0.07 -0.08 0.11 -0.04 1.64 1.69 3gkqA1 LEU 271 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 3gkqA1 LEU 271 HD13 0.07 0.03 -0.24 -0.04 0.93 0.74 3gkqA1 LEU 271 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.84 3gkqA1 LYS 272 H 0.04 0.60 0.38 -0.55 8.42 8.88 3gkqA1 LYS 272 HA -0.15 0.30 1.01 -0.75 4.32 4.72 3gkqA1 LYS 272 HB2 0.16 -0.00 -0.08 -0.04 1.87 1.90 3gkqA1 LYS 272 HB3 0.26 -0.05 0.14 -0.04 1.79 2.10 3gkqA1 LYS 272 HG2 -0.04 -0.02 -0.33 -0.04 1.46 1.03 3gkqA1 LYS 272 HG3 -0.40 0.04 -0.09 -0.04 1.46 0.96 3gkqA1 LYS 272 HD2 0.20 0.02 -0.13 -0.04 1.69 1.74 3gkqA1 LYS 272 HD3 0.21 -0.06 -0.10 -0.04 1.68 1.69 3gkqA1 LYS 272 HE2 0.08 -0.05 -0.14 -0.04 2.99 2.84 3gkqA1 LYS 272 HE3 0.09 -0.02 -0.14 -0.04 2.99 2.87 3gkqA1 VAL 273 H -0.17 0.77 0.29 -0.55 8.24 8.58 3gkqA1 VAL 273 HA -0.01 0.17 0.98 -0.75 4.13 4.52 3gkqA1 VAL 273 HB -0.09 -0.06 0.13 -0.04 2.12 2.05 3gkqA1 VAL 273 HG13 -0.20 -0.01 -0.16 -0.04 0.97 0.57 3gkqA1 VAL 273 HG23 -0.07 0.01 -0.14 -0.04 0.95 0.71 3gkqA1 ASP 274 H 0.03 0.66 0.22 -0.55 8.40 8.76 3gkqA1 ASP 274 HA -0.02 0.09 1.09 -0.75 4.63 5.04 3gkqA1 ASP 274 HB2 -0.03 0.01 -0.19 -0.04 2.71 2.46 3gkqA1 ASP 274 HB3 0.05 0.03 0.14 -0.04 2.70 2.87 3gkqA1 PRO 275 HA -0.02 0.19 0.64 -0.51 4.44 4.74 3gkqA1 PRO 275 HB2 -0.06 0.17 0.13 -0.04 2.28 2.48 3gkqA1 PRO 275 HB3 -0.03 0.04 0.16 -0.04 2.02 2.16 3gkqA1 PRO 275 HG2 0.00 -0.03 0.11 -0.04 2.03 2.06 3gkqA1 PRO 275 HG3 -0.00 0.09 0.18 -0.04 2.03 2.25 3gkqA1 PRO 275 HD2 0.04 -0.08 0.47 -0.04 3.68 4.07 3gkqA1 PRO 275 HD3 0.02 0.14 0.04 -0.04 3.65 3.80 3gkqA1 PHE 276 H -0.05 0.71 0.16 -0.55 8.34 8.60 3gkqA1 PHE 276 HA -0.18 -0.01 0.32 -0.75 4.62 3.99 3gkqA1 PHE 276 HB2 -0.11 0.08 -0.34 -0.04 3.15 2.74 3gkqA1 PHE 276 HB3 -0.12 0.02 -0.14 -0.04 3.06 2.78 3gkqA1 PHE 276 HD2 -0.14 -0.00 -0.18 -0.04 7.28 6.91 3gkqA1 PHE 276 HE2 -0.40 0.01 -0.12 -0.04 7.38 6.83 3gkqA1 PHE 276 HZ -2.54 0.00 -0.09 -0.04 7.32 4.65 3gkqA1 PRO 277 HA -2.33 0.10 0.22 -0.51 4.44 1.92 3gkqA1 PRO 277 HB2 -0.60 0.06 0.05 -0.04 2.28 1.76 3gkqA1 PRO 277 HB3 -0.83 0.02 0.01 -0.04 2.02 1.17 3gkqA1 PRO 277 HG2 -1.16 0.04 -0.14 -0.04 2.03 0.72 3gkqA1 PRO 277 HG3 -0.22 -0.03 0.01 -0.04 2.03 1.74 3gkqA1 PRO 277 HD2 -0.47 0.10 0.27 -0.04 3.68 3.54 3gkqA1 PRO 277 HD3 -0.12 0.10 0.04 -0.04 3.65 3.64 3gkqA1 ASP 278 H -0.46 0.20 -0.17 -0.55 8.40 7.42 3gkqA1 ASP 278 HA -0.23 0.28 0.55 -0.75 4.63 4.48 3gkqA1 ASP 278 HB2 -0.67 0.11 -0.26 -0.04 2.71 1.85 3gkqA1 ASP 278 HB3 -0.54 -0.08 -0.12 -0.04 2.70 1.92 3gkqA1 PRO 279 HA -0.05 0.13 0.45 -0.51 4.44 4.46 3gkqA1 PRO 279 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.24 3gkqA1 PRO 279 HB3 -0.01 0.07 0.15 -0.04 2.02 2.18 3gkqA1 PRO 279 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 3gkqA1 PRO 279 HG3 -0.01 0.21 -0.02 -0.04 2.03 2.16 3gkqA1 PRO 279 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 3gkqA1 PRO 279 HD3 -0.06 0.20 0.05 -0.04 3.65 3.79 3gkqA1 THR 280 H -0.10 0.01 -0.55 -0.55 8.28 7.09 3gkqA1 THR 280 HA -0.06 0.20 0.78 -0.75 4.39 4.55 3gkqA1 THR 280 HB -0.05 -0.01 0.15 -0.04 4.32 4.37 3gkqA1 THR 280 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.12 3gkqA1 LEU 281 H -0.17 0.59 -0.18 -0.55 8.37 8.06 3gkqA1 LEU 281 HA -0.18 0.33 1.07 -0.75 4.35 4.81 3gkqA1 LEU 281 HB2 -0.38 -0.18 -0.23 -0.04 1.64 0.80 3gkqA1 LEU 281 HB3 -0.20 0.07 0.05 -0.04 1.64 1.52 3gkqA1 LEU 281 HG -0.35 -0.17 -0.44 -0.04 1.64 0.64 3gkqA1 LEU 281 HD13 -1.14 -0.02 -0.14 -0.04 0.93 -0.40 3gkqA1 LEU 281 HD23 -0.19 0.06 -0.11 -0.04 0.89 0.61 3gkqA1 THR 282 H -0.06 0.49 0.42 -0.55 8.28 8.58 3gkqA1 THR 282 HA -0.11 0.09 1.11 -0.75 4.39 4.72 3gkqA1 THR 282 HB -0.02 -0.05 0.10 -0.04 4.32 4.31 3gkqA1 THR 282 HG23 -0.58 0.02 -0.18 -0.04 1.22 0.44 3gkqA1 GLN 283 H -0.14 0.51 0.37 -0.55 8.47 8.68 3gkqA1 GLN 283 HA 0.05 0.31 1.26 -0.75 4.36 5.23 3gkqA1 GLN 283 HB2 0.17 0.03 -0.09 -0.04 2.15 2.22 3gkqA1 GLN 283 HB3 0.05 -0.09 0.09 -0.04 2.02 2.03 3gkqA1 GLN 283 HG2 0.12 -0.02 -0.26 -0.04 2.40 2.20 3gkqA1 GLN 283 HG3 0.18 0.14 0.04 -0.04 2.39 2.71 3gkqA1 GLN 283 HE21 0.28 -0.04 -0.12 -0.04 6.97 7.06 3gkqA1 GLN 283 HE22 0.21 0.03 -0.14 -0.04 7.69 7.75 3gkqA1 PHE 284 H 0.29 0.78 0.44 -0.55 8.34 9.30 3gkqA1 PHE 284 HA -0.06 0.37 1.07 -0.75 4.62 5.25 3gkqA1 PHE 284 HB2 0.24 -0.09 0.10 -0.04 3.15 3.37 3gkqA1 PHE 284 HB3 -0.31 0.04 0.02 -0.04 3.06 2.76 3gkqA1 PHE 284 HD2 0.09 0.05 -0.12 -0.04 7.28 7.25 3gkqA1 PHE 284 HE2 0.10 0.00 -0.18 -0.04 7.38 7.26 3gkqA1 PHE 284 HZ 0.11 -0.00 -0.25 -0.04 7.32 7.13 3gkqA1 GLU 285 H -0.11 0.57 0.35 -0.55 8.60 8.86 3gkqA1 GLU 285 HA 0.13 0.40 1.28 -0.75 4.29 5.34 3gkqA1 GLU 285 HB2 -0.00 -0.11 0.07 -0.04 2.09 2.01 3gkqA1 GLU 285 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 3gkqA1 GLU 285 HG2 0.16 0.05 -0.17 -0.04 2.34 2.34 3gkqA1 GLU 285 HG3 0.12 -0.05 -0.30 -0.04 2.34 2.08 3gkqA1 TRP 286 H 0.21 0.55 0.44 -0.55 7.97 8.62 3gkqA1 TRP 286 HA -0.12 0.25 1.02 -0.75 4.62 5.02 3gkqA1 TRP 286 HB2 -0.04 -0.06 0.17 -0.04 3.23 3.25 3gkqA1 TRP 286 HB3 0.04 0.02 0.06 -0.04 3.23 3.30 3gkqA1 TRP 286 HD1 0.14 0.03 0.01 -0.04 7.22 7.36 3gkqA1 TRP 286 HE1 0.12 0.17 -0.00 -0.04 10.20 10.45 3gkqA1 TRP 286 HE3 -0.07 0.02 -0.22 -0.04 7.59 7.28 3gkqA1 TRP 286 HZ2 -0.19 0.02 -0.07 -0.04 7.44 7.16 3gkqA1 TRP 286 HZ3 -0.28 -0.01 -0.18 -0.04 7.13 6.62 3gkqA1 TRP 286 HH2 -2.03 -0.02 -0.13 -0.04 7.19 4.97 3gkqA1 TYR 287 H 0.35 0.40 0.09 -0.55 8.29 8.58 3gkqA1 TYR 287 HA 0.50 0.15 0.75 -0.75 4.56 5.21 3gkqA1 TYR 287 HB2 0.35 0.06 0.25 -0.04 3.06 3.67 3gkqA1 TYR 287 HB3 -0.00 -0.05 0.12 -0.04 2.98 3.00 3gkqA1 TYR 287 HD2 0.17 0.11 -0.08 -0.04 7.15 7.32 3gkqA1 TYR 287 HE2 -0.03 -0.03 -0.16 -0.04 6.85 6.59 3gkqA1 VAL 288 H 0.33 0.50 0.11 -0.55 8.24 8.63 3gkqA1 VAL 288 HA 0.12 0.19 0.67 -0.75 4.13 4.36 3gkqA1 VAL 288 HB 0.08 -0.10 0.22 -0.04 2.12 2.27 3gkqA1 VAL 288 HG13 -0.12 0.06 -0.03 -0.04 0.97 0.84 3gkqA1 VAL 288 HG23 0.22 0.08 0.07 -0.04 0.95 1.28 3gkqA1 PRO 289 HA 0.17 0.07 0.60 -0.51 4.44 4.77 3gkqA1 PRO 289 HB2 -0.27 -0.05 0.06 -0.04 2.28 1.98 3gkqA1 PRO 289 HB3 -0.12 0.07 0.00 -0.04 2.02 1.94 3gkqA1 PRO 289 HG2 -0.95 0.06 0.04 -0.04 2.03 1.14 3gkqA1 PRO 289 HG3 -1.39 0.02 0.10 -0.04 2.03 0.72 3gkqA1 PRO 289 HD2 -0.60 0.08 0.26 -0.04 3.68 3.37 3gkqA1 PRO 289 HD3 -0.31 0.27 0.41 -0.04 3.65 3.99 3gkqA1 ILE 290 H 0.15 0.61 0.46 -0.55 8.25 8.92 3gkqA1 ILE 290 HA -0.01 0.24 0.77 -0.75 4.18 4.43 3gkqA1 ILE 290 HB 0.13 -0.06 -0.03 -0.04 1.89 1.88 3gkqA1 ILE 290 HG12 0.01 0.18 0.01 -0.04 1.49 1.65 3gkqA1 ILE 290 HG13 0.09 0.02 -0.14 -0.04 1.21 1.14 3gkqA1 ILE 290 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 3gkqA1 ILE 290 HD13 0.05 -0.02 -0.20 -0.04 0.88 0.67 3gkqA1 ASP 291 H 0.15 0.36 0.31 -0.55 8.40 8.68 3gkqA1 ASP 291 HA 0.06 0.17 0.46 -0.75 4.63 4.56 3gkqA1 ASP 291 HB2 0.08 -0.04 0.17 -0.04 2.71 2.88 3gkqA1 ASP 291 HB3 0.05 0.14 -0.06 -0.04 2.70 2.78 3gkqA1 GLU 292 H 0.10 0.16 0.12 -0.55 8.60 8.43 3gkqA1 GLU 292 HA 0.13 0.25 0.38 -0.75 4.29 4.30 3gkqA1 GLU 292 HB2 0.08 -0.04 0.10 -0.04 2.09 2.19 3gkqA1 GLU 292 HB3 0.08 0.06 0.06 -0.04 1.99 2.15 3gkqA1 GLU 292 HG2 0.06 0.05 0.02 -0.04 2.34 2.44 3gkqA1 GLU 292 HG3 0.08 0.05 -0.08 -0.04 2.34 2.34 3gkqA1 GLY 293 H 0.17 -0.01 -0.27 -0.55 8.43 7.78 3gkqA1 GLY 293 HA2 -0.02 0.19 0.73 -0.51 4.01 4.40 3gkqA1 GLY 293 HA3 -0.11 0.00 0.20 -0.51 4.01 3.59 3gkqA1 HIS 294 H 0.24 0.21 -0.14 -0.55 8.41 8.17 3gkqA1 HIS 294 HA 0.11 0.31 1.02 -0.75 4.63 5.33 3gkqA1 HIS 294 HB2 0.06 -0.15 -0.03 -0.04 3.26 3.10 3gkqA1 HIS 294 HB3 0.04 0.07 0.06 -0.04 3.20 3.33 3gkqA1 HIS 294 HD2 0.03 0.00 -0.16 -0.04 6.97 6.80 3gkqA1 HIS 294 HE1 0.03 -0.01 -0.12 -0.04 7.75 7.62 3gkqA1 HIS 295 H 0.06 0.46 0.41 -0.55 8.41 8.80 3gkqA1 HIS 295 HA 0.17 0.14 0.82 -0.75 4.63 5.01 3gkqA1 HIS 295 HB2 0.31 0.05 -0.34 -0.04 3.26 3.25 3gkqA1 HIS 295 HB3 0.30 -0.06 -0.24 -0.04 3.20 3.16 3gkqA1 HIS 295 HD2 0.41 0.07 -0.35 -0.04 6.97 7.07 3gkqA1 HIS 295 HE1 0.03 -0.05 -0.24 -0.04 7.75 7.45 3gkqA1 LEU 296 H 0.24 0.80 0.26 -0.55 8.37 9.13 3gkqA1 LEU 296 HA 0.10 0.12 0.81 -0.75 4.35 4.62 3gkqA1 LEU 296 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 3gkqA1 LEU 296 HB3 0.07 -0.03 0.23 -0.04 1.64 1.87 3gkqA1 LEU 296 HG -0.18 0.10 -0.03 -0.04 1.64 1.49 3gkqA1 LEU 296 HD13 -0.03 -0.01 -0.39 -0.04 0.93 0.46 3gkqA1 LEU 296 HD23 -0.08 0.01 -0.15 -0.04 0.89 0.63 3gkqA1 TYR 297 H 0.24 0.73 0.36 -0.55 8.29 9.06 3gkqA1 TYR 297 HA 0.26 0.28 0.87 -0.75 4.56 5.22 3gkqA1 TYR 297 HB2 0.21 -0.04 0.04 -0.04 3.06 3.23 3gkqA1 TYR 297 HB3 0.12 0.00 0.21 -0.04 2.98 3.27 3gkqA1 TYR 297 HD2 0.14 0.08 -0.01 -0.04 7.15 7.32 3gkqA1 TYR 297 HE2 0.17 0.00 -0.10 -0.04 6.85 6.89 3gkqA1 LEU 298 H 0.20 0.58 0.33 -0.55 8.37 8.93 3gkqA1 LEU 298 HA 0.05 0.17 0.92 -0.75 4.35 4.74 3gkqA1 LEU 298 HB2 0.10 0.05 0.02 -0.04 1.64 1.77 3gkqA1 LEU 298 HB3 0.24 -0.09 0.11 -0.04 1.64 1.86 3gkqA1 LEU 298 HG -0.08 -0.00 -0.22 -0.04 1.64 1.29 3gkqA1 LEU 298 HD13 -0.41 -0.00 -0.18 -0.04 0.93 0.29 3gkqA1 LEU 298 HD23 0.08 0.01 -0.27 -0.04 0.89 0.67 3gkqA1 GLN 299 H -0.03 0.79 0.41 -0.55 8.47 9.10 3gkqA1 GLN 299 HA 0.06 0.24 1.10 -0.75 4.36 5.00 3gkqA1 GLN 299 HB2 -0.00 -0.07 0.23 -0.04 2.15 2.27 3gkqA1 GLN 299 HB3 0.09 -0.02 0.03 -0.04 2.02 2.08 3gkqA1 GLN 299 HG2 -0.28 0.02 -0.08 -0.04 2.40 2.02 3gkqA1 GLN 299 HG3 -0.99 -0.02 -0.27 -0.04 2.39 1.07 3gkqA1 GLN 299 HE21 0.25 0.45 0.15 -0.04 6.97 7.77 3gkqA1 GLN 299 HE22 0.27 -0.04 -0.01 -0.04 7.69 7.87 3gkqA1 MET 300 H 0.30 0.89 0.44 -0.55 8.47 9.56 3gkqA1 MET 300 HA 0.26 0.21 1.20 -0.75 4.52 5.42 3gkqA1 MET 300 HB2 0.61 -0.04 0.09 -0.04 2.15 2.77 3gkqA1 MET 300 HB3 0.41 0.03 -0.02 -0.04 2.03 2.40 3gkqA1 MET 300 HG2 0.46 0.04 -0.22 -0.04 2.63 2.86 3gkqA1 MET 300 HG3 0.37 0.01 -0.16 -0.04 2.56 2.73 3gkqA1 MET 300 HE3 0.09 -0.00 -0.30 -0.04 2.10 1.84 3gkqA1 LEU 301 H 0.26 0.79 0.49 -0.55 8.37 9.36 3gkqA1 LEU 301 HA 0.28 0.29 1.14 -0.75 4.35 5.31 3gkqA1 LEU 301 HB2 0.50 -0.05 0.16 -0.04 1.64 2.21 3gkqA1 LEU 301 HB3 0.38 -0.00 0.04 -0.04 1.64 2.02 3gkqA1 LEU 301 HG 0.40 -0.03 -0.18 -0.04 1.64 1.79 3gkqA1 LEU 301 HD13 0.28 -0.03 -0.05 -0.04 0.93 1.09 3gkqA1 LEU 301 HD23 0.14 0.05 -0.00 -0.04 0.89 1.04 3gkqA1 GLY 302 H 0.22 0.71 0.46 -0.55 8.43 9.27 3gkqA1 GLY 302 HA2 0.14 0.42 1.23 -0.51 4.01 5.29 3gkqA1 GLY 302 HA3 0.24 -0.01 0.32 -0.51 4.01 4.06 3gkqA1 ARG 303 H -0.23 0.60 0.32 -0.55 8.46 8.59 3gkqA1 ARG 303 HA -0.25 0.16 0.83 -0.75 4.34 4.33 3gkqA1 ARG 303 HB2 -0.90 0.06 -0.01 -0.04 1.90 1.00 3gkqA1 ARG 303 HB3 -1.32 -0.09 0.07 -0.04 1.80 0.42 3gkqA1 ARG 303 HG2 -0.24 0.08 -0.36 -0.04 1.67 1.10 3gkqA1 ARG 303 HG3 -0.24 0.14 0.13 -0.04 1.67 1.66 3gkqA1 ARG 303 HD2 -0.33 -0.10 -0.02 -0.04 3.22 2.73 3gkqA1 ARG 303 HD3 -0.09 -0.05 -0.00 -0.04 3.22 3.04 3gkqA1 ARG 304 H -0.11 0.18 0.13 -0.55 8.46 8.10 3gkqA1 ARG 304 HA -0.07 0.17 0.51 -0.75 4.34 4.19 3gkqA1 ARG 304 HB2 -0.04 0.01 0.06 -0.04 1.90 1.88 3gkqA1 ARG 304 HB3 -0.05 -0.00 0.15 -0.04 1.80 1.86 3gkqA1 ARG 304 HG2 -0.04 -0.04 -0.29 -0.04 1.67 1.27 3gkqA1 ARG 304 HG3 -0.04 0.01 -0.05 -0.04 1.67 1.55 3gkqA1 ARG 304 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 3gkqA1 ARG 304 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.13 3gkqA1 VAL 305 H -0.05 0.89 0.49 -0.55 8.24 9.02 3gkqA1 VAL 305 HA -0.02 0.12 0.98 -0.75 4.13 4.45 3gkqA1 VAL 305 HB -0.01 0.09 0.09 -0.04 2.12 2.24 3gkqA1 VAL 305 HG13 0.02 -0.09 -0.09 -0.04 0.97 0.77 3gkqA1 VAL 305 HG23 -0.01 0.05 -0.21 -0.04 0.95 0.75 3gkqA1 GLY 306 H -0.00 0.07 0.19 -0.55 8.43 8.14 3gkqA1 GLY 306 HA2 -0.01 0.26 0.93 -0.51 4.01 4.68 3gkqA1 GLY 306 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 3gkqA1 SER 307 H 0.01 0.14 0.14 -0.55 8.46 8.21 3gkqA1 SER 307 HA 0.01 0.25 0.68 -0.75 4.49 4.68 3gkqA1 SER 307 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 3gkqA1 SER 307 HB3 0.01 0.22 -0.14 -0.04 3.93 3.98 3gkqA1 GLU 308 H 0.01 0.28 0.16 -0.55 8.60 8.51 3gkqA1 GLU 308 HA 0.03 0.13 0.43 -0.75 4.29 4.11 3gkqA1 GLU 308 HB2 0.01 0.07 0.14 -0.04 2.09 2.26 3gkqA1 GLU 308 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 3gkqA1 GLU 308 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 3gkqA1 GLU 308 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 3gkqA1 GLU 309 H 0.02 0.01 -0.48 -0.55 8.60 7.61 3gkqA1 GLU 309 HA 0.03 0.20 0.62 -0.75 4.29 4.39 3gkqA1 GLU 309 HB2 0.02 0.03 0.05 -0.04 2.09 2.16 3gkqA1 GLU 309 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 3gkqA1 GLU 309 HG2 0.03 -0.00 -0.16 -0.04 2.34 2.17 3gkqA1 GLU 309 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 3gkqA1 GLU 310 H 0.04 0.11 0.01 -0.55 8.60 8.22 3gkqA1 GLU 310 HA 0.07 0.14 0.57 -0.75 4.29 4.32 3gkqA1 GLU 310 HB2 0.06 0.10 0.13 -0.04 2.09 2.34 3gkqA1 GLU 310 HB3 0.04 0.06 0.12 -0.04 1.99 2.18 3gkqA1 GLU 310 HG2 0.03 -0.11 0.19 -0.04 2.34 2.41 3gkqA1 GLU 310 HG3 0.03 0.02 0.12 -0.04 2.34 2.47 3gkqA1 ALA 311 H 0.06 0.19 -0.46 -0.55 8.40 7.65 3gkqA1 ALA 311 HA 0.17 0.13 0.50 -0.75 4.34 4.38 3gkqA1 ALA 311 HB3 0.07 0.05 0.05 -0.04 1.41 1.54 3gkqA1 ARG 312 H 0.07 0.34 -0.18 -0.55 8.46 8.14 3gkqA1 ARG 312 HA 0.06 0.06 0.44 -0.75 4.34 4.14 3gkqA1 ARG 312 HB2 0.04 0.10 0.18 -0.04 1.90 2.18 3gkqA1 ARG 312 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 3gkqA1 ARG 312 HG2 0.03 -0.04 0.06 -0.04 1.67 1.69 3gkqA1 ARG 312 HG3 0.04 0.26 0.19 -0.04 1.67 2.11 3gkqA1 ARG 312 HD2 0.02 -0.01 0.04 -0.04 3.22 3.22 3gkqA1 ARG 312 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 3gkqA1 SER 313 H 0.10 0.19 -0.52 -0.55 8.46 7.68 3gkqA1 SER 313 HA 0.07 0.06 0.46 -0.75 4.49 4.33 3gkqA1 SER 313 HB2 0.07 0.07 0.11 -0.04 3.95 4.16 3gkqA1 SER 313 HB3 0.12 0.06 0.18 -0.04 3.93 4.25 3gkqA1 PHE 314 H 0.28 0.54 -0.15 -0.55 8.34 8.45 3gkqA1 PHE 314 HA 0.17 0.02 0.42 -0.75 4.62 4.47 3gkqA1 PHE 314 HB2 0.11 0.05 0.12 -0.04 3.15 3.39 3gkqA1 PHE 314 HB3 0.13 0.09 0.19 -0.04 3.06 3.43 3gkqA1 PHE 314 HD2 0.19 -0.04 -0.05 -0.04 7.28 7.33 3gkqA1 PHE 314 HE2 0.08 0.05 -0.17 -0.04 7.38 7.30 3gkqA1 PHE 314 HZ 0.13 0.04 -0.30 -0.04 7.32 7.15 3gkqA1 GLU 315 H 0.12 0.56 -0.16 -0.55 8.60 8.57 3gkqA1 GLU 315 HA -0.72 0.02 0.33 -0.75 4.29 3.16 3gkqA1 GLU 315 HB2 0.05 0.10 0.12 -0.04 2.09 2.31 3gkqA1 GLU 315 HB3 -0.05 0.10 0.10 -0.04 1.99 2.09 3gkqA1 GLU 315 HG2 -0.76 -0.01 0.05 -0.04 2.34 1.57 3gkqA1 GLU 315 HG3 -0.10 -0.01 0.01 -0.04 2.34 2.20 3gkqA1 ALA 316 H 0.00 0.40 -0.43 -0.55 8.40 7.82 3gkqA1 ALA 316 HA -0.04 0.01 0.46 -0.75 4.34 4.02 3gkqA1 ALA 316 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 3gkqA1 GLU 317 H 0.08 0.56 -0.06 -0.55 8.60 8.63 3gkqA1 GLU 317 HA -0.03 0.01 0.43 -0.75 4.29 3.94 3gkqA1 GLU 317 HB2 0.17 0.04 0.11 -0.04 2.09 2.37 3gkqA1 GLU 317 HB3 0.37 0.09 0.15 -0.04 1.99 2.57 3gkqA1 GLU 317 HG2 0.24 -0.08 -0.15 -0.04 2.34 2.31 3gkqA1 GLU 317 HG3 -0.10 -0.02 0.04 -0.04 2.34 2.21 3gkqA1 PHE 318 H 0.05 0.79 -0.17 -0.55 8.34 8.46 3gkqA1 PHE 318 HA 0.26 -0.08 0.38 -0.75 4.62 4.43 3gkqA1 PHE 318 HB2 -0.63 0.03 0.02 -0.04 3.15 2.54 3gkqA1 PHE 318 HB3 -0.40 0.19 0.16 -0.04 3.06 2.96 3gkqA1 PHE 318 HD2 -0.05 0.02 -0.07 -0.04 7.28 7.14 3gkqA1 PHE 318 HE2 0.06 0.05 -0.09 -0.04 7.38 7.36 3gkqA1 PHE 318 HZ 0.07 -0.03 -0.21 -0.04 7.32 7.11 3gkqA1 ARG 319 H 0.03 0.49 -0.10 -0.55 8.46 8.32 3gkqA1 ARG 319 HA -0.21 0.01 0.42 -0.75 4.34 3.81 3gkqA1 ARG 319 HB2 -0.04 0.10 0.20 -0.04 1.90 2.12 3gkqA1 ARG 319 HB3 -0.05 -0.02 -0.01 -0.04 1.80 1.67 3gkqA1 ARG 319 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 3gkqA1 ARG 319 HG3 0.11 0.02 0.08 -0.04 1.67 1.84 3gkqA1 ARG 319 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 3gkqA1 ARG 319 HD3 -0.05 0.03 -0.00 -0.04 3.22 3.15 3gkqA1 GLU 320 H -0.08 0.64 -0.01 -0.55 8.60 8.60 3gkqA1 GLU 320 HA -0.10 0.08 0.54 -0.75 4.29 4.05 3gkqA1 GLU 320 HB2 -0.09 0.12 0.12 -0.04 2.09 2.20 3gkqA1 GLU 320 HB3 -0.10 -0.05 0.05 -0.04 1.99 1.85 3gkqA1 GLU 320 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.24 3gkqA1 GLU 320 HG3 -0.06 -0.06 0.01 -0.04 2.34 2.20 3gkqA1 LYS 321 H -0.23 0.48 -0.21 -0.55 8.42 7.91 3gkqA1 LYS 321 HA -0.28 0.23 1.13 -0.75 4.32 4.65 3gkqA1 LYS 321 HB2 -0.42 -0.01 -0.09 -0.04 1.87 1.31 3gkqA1 LYS 321 HB3 -0.85 0.06 0.17 -0.04 1.79 1.13 3gkqA1 LYS 321 HG2 -1.36 -0.05 -0.28 -0.04 1.46 -0.27 3gkqA1 LYS 321 HG3 -0.56 0.01 -0.02 -0.04 1.46 0.86 3gkqA1 LYS 321 HD2 -0.51 -0.01 -0.03 -0.04 1.69 1.10 3gkqA1 LYS 321 HD3 -1.32 -0.03 -0.04 -0.04 1.68 0.24 3gkqA1 LYS 321 HE2 -1.08 -0.00 -0.07 -0.04 2.99 1.80 3gkqA1 LYS 321 HE3 -0.44 0.04 -0.02 -0.04 2.99 2.53 3gkqA1 TRP 322 H -0.41 0.40 0.18 -0.55 7.97 7.59 3gkqA1 TRP 322 HA -0.05 -0.01 0.38 -0.75 4.62 4.19 3gkqA1 TRP 322 HB2 -0.07 0.09 0.13 -0.04 3.23 3.34 3gkqA1 TRP 322 HB3 0.02 -0.04 0.04 -0.04 3.23 3.21 3gkqA1 TRP 322 HD1 0.18 -0.01 -0.29 -0.04 7.22 7.06 3gkqA1 TRP 322 HE1 0.15 -0.00 -0.10 -0.04 10.20 10.20 3gkqA1 TRP 322 HE3 -0.05 -0.12 -0.07 -0.04 7.59 7.31 3gkqA1 TRP 322 HZ2 0.02 -0.01 -0.08 -0.04 7.44 7.32 3gkqA1 TRP 322 HZ3 -0.10 0.09 -0.14 -0.04 7.13 6.94 3gkqA1 TRP 322 HH2 -0.05 0.07 -0.08 -0.04 7.19 7.09 3gkqA1 VAL 323 H -0.23 0.55 -0.10 -0.55 8.24 7.92 3gkqA1 VAL 323 HA -0.15 -0.01 0.42 -0.75 4.13 3.63 3gkqA1 VAL 323 HB -0.23 0.15 0.12 -0.04 2.12 2.11 3gkqA1 VAL 323 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.66 3gkqA1 VAL 323 HG23 -0.76 0.05 -0.03 -0.04 0.95 0.17 3gkqA1 GLU 324 H -0.09 0.28 -0.17 -0.55 8.60 8.07 3gkqA1 GLU 324 HA 0.00 0.07 0.56 -0.75 4.29 4.17 3gkqA1 GLU 324 HB2 -0.06 0.12 0.05 -0.04 2.09 2.16 3gkqA1 GLU 324 HB3 -0.02 -0.00 0.00 -0.04 1.99 1.93 3gkqA1 GLU 324 HG2 -0.06 0.04 -0.01 -0.04 2.34 2.26 3gkqA1 GLU 324 HG3 -0.04 0.03 0.00 -0.04 2.34 2.29 3gkqA1 LEU 325 H -0.02 0.48 -0.07 -0.55 8.37 8.21 3gkqA1 LEU 325 HA 0.03 0.10 0.51 -0.75 4.35 4.24 3gkqA1 LEU 325 HB2 -0.12 0.22 0.06 -0.04 1.64 1.76 3gkqA1 LEU 325 HB3 0.08 -0.03 -0.11 -0.04 1.64 1.54 3gkqA1 LEU 325 HG -0.09 0.02 -0.04 -0.04 1.64 1.49 3gkqA1 LEU 325 HD13 -0.10 0.02 -0.17 -0.04 0.93 0.64 3gkqA1 LEU 325 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.74 3gkqA1 ALA 326 H 0.18 0.48 -0.08 -0.55 8.40 8.43 3gkqA1 ALA 326 HA 0.23 0.18 0.99 -0.75 4.34 4.99 3gkqA1 ALA 326 HB3 0.18 0.04 0.02 -0.04 1.41 1.61 3gkqA1 LEU 327 H 0.17 0.45 0.18 -0.55 8.37 8.63 3gkqA1 LEU 327 HA 0.23 0.03 0.33 -0.75 4.35 4.18 3gkqA1 LEU 327 HB2 0.06 0.18 0.21 -0.04 1.64 2.05 3gkqA1 LEU 327 HB3 0.10 -0.00 0.04 -0.04 1.64 1.74 3gkqA1 LEU 327 HG 0.12 0.04 -0.05 -0.04 1.64 1.71 3gkqA1 LEU 327 HD13 0.17 0.00 -0.06 -0.04 0.93 1.01 3gkqA1 LEU 327 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.97 3gkqA1 ASN 328 H 0.11 0.27 -0.28 -0.55 8.53 8.08 3gkqA1 ASN 328 HA 0.14 0.14 0.86 -0.75 4.76 5.14 3gkqA1 ASN 328 HB2 0.06 0.06 0.14 -0.04 2.88 3.10 3gkqA1 ASN 328 HB3 0.07 -0.02 0.00 -0.04 2.79 2.79 3gkqA1 ASN 328 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.88 3gkqA1 ASN 328 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.63 3gkqA1 GLY 329 H 0.11 0.16 -0.36 -0.55 8.43 7.80 3gkqA1 GLY 329 HA2 0.09 -0.00 0.35 -0.51 4.01 3.94 3gkqA1 GLY 329 HA3 0.12 0.19 0.26 -0.51 4.01 4.07 3gkqA1 PHE 330 H 0.30 0.51 -0.34 -0.55 8.34 8.25 3gkqA1 PHE 330 HA 0.11 0.12 0.97 -0.75 4.62 5.06 3gkqA1 PHE 330 HB2 0.11 -0.04 0.08 -0.04 3.15 3.26 3gkqA1 PHE 330 HB3 0.17 0.10 0.08 -0.04 3.06 3.38 3gkqA1 PHE 330 HD2 0.03 -0.03 -0.13 -0.04 7.28 7.10 3gkqA1 PHE 330 HE2 -0.23 0.04 -0.09 -0.04 7.38 7.07 3gkqA1 PHE 330 HZ -0.23 0.03 -0.07 -0.04 7.32 7.01 3gkqA1 ASN 331 H 0.34 0.40 -0.10 -0.55 8.53 8.63 3gkqA1 ASN 331 HA 0.26 0.10 0.57 -0.75 4.76 4.95 3gkqA1 ASN 331 HB2 0.36 0.41 0.13 -0.04 2.88 3.73 3gkqA1 ASN 331 HB3 0.43 -0.07 0.05 -0.04 2.79 3.16 3gkqA1 ASN 331 HD21 0.37 0.02 -0.12 -0.04 7.03 7.26 3gkqA1 ASN 331 HD22 0.36 -0.03 -0.05 -0.04 7.74 7.98 3gkqA1 ASP 332 H 0.16 0.52 -0.20 -0.55 8.40 8.34 3gkqA1 ASP 332 HA 0.13 0.01 0.40 -0.75 4.63 4.42 3gkqA1 ASP 332 HB2 0.09 0.15 0.06 -0.04 2.71 2.97 3gkqA1 ASP 332 HB3 0.07 -0.07 0.00 -0.04 2.70 2.65 3gkqA1 ASP 333 H 0.08 0.29 -0.48 -0.55 8.40 7.73 3gkqA1 ASP 333 HA -0.01 0.02 0.41 -0.75 4.63 4.30 3gkqA1 ASP 333 HB2 -0.04 0.15 -0.02 -0.04 2.71 2.76 3gkqA1 ASP 333 HB3 -0.15 0.01 -0.02 -0.04 2.70 2.50 3gkqA1 ASP 334 H 0.11 0.49 -0.32 -0.55 8.40 8.13 3gkqA1 ASP 334 HA -0.04 0.04 0.43 -0.75 4.63 4.31 3gkqA1 ASP 334 HB2 0.11 0.23 0.11 -0.04 2.71 3.12 3gkqA1 ASP 334 HB3 -0.02 -0.05 -0.04 -0.04 2.70 2.55 3gkqA1 ILE 335 H 0.03 0.40 -0.33 -0.55 8.25 7.80 3gkqA1 ILE 335 HA -0.02 0.02 0.33 -0.75 4.18 3.76 3gkqA1 ILE 335 HB 0.03 0.12 0.12 -0.04 1.89 2.11 3gkqA1 ILE 335 HG12 0.08 0.16 0.13 -0.04 1.49 1.81 3gkqA1 ILE 335 HG13 0.09 -0.02 0.05 -0.04 1.21 1.29 3gkqA1 ILE 335 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.84 3gkqA1 ILE 335 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 3gkqA1 LEU 336 H -0.00 0.30 -0.15 -0.55 8.37 7.97 3gkqA1 LEU 336 HA -0.01 0.02 0.37 -0.75 4.35 3.98 3gkqA1 LEU 336 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 3gkqA1 LEU 336 HB3 -0.03 0.10 0.04 -0.04 1.64 1.71 3gkqA1 LEU 336 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 3gkqA1 LEU 336 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 3gkqA1 LEU 336 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 3gkqA1 ALA 337 H -0.04 0.31 -0.34 -0.55 8.40 7.79 3gkqA1 ALA 337 HA -0.04 0.00 0.36 -0.75 4.34 3.91 3gkqA1 ALA 337 HB3 -0.06 0.07 0.08 -0.04 1.41 1.45 3gkqA1 ARG 338 H -0.04 0.47 -0.20 -0.55 8.46 8.13 3gkqA1 ARG 338 HA -0.06 0.01 0.37 -0.75 4.34 3.90 3gkqA1 ARG 338 HB2 0.01 0.10 0.03 -0.04 1.90 2.01 3gkqA1 ARG 338 HB3 0.03 -0.10 -0.16 -0.04 1.80 1.53 3gkqA1 ARG 338 HG2 -0.12 0.11 -0.26 -0.04 1.67 1.36 3gkqA1 ARG 338 HG3 -0.08 0.28 -0.01 -0.04 1.67 1.82 3gkqA1 ARG 338 HD2 0.05 -0.03 -0.14 -0.04 3.22 3.06 3gkqA1 ARG 338 HD3 0.06 -0.09 -0.23 -0.04 3.22 2.91 3gkqA1 ARG 339 H -0.01 0.57 -0.10 -0.55 8.46 8.37 3gkqA1 ARG 339 HA 0.00 0.08 0.50 -0.75 4.34 4.17 3gkqA1 ARG 339 HB2 -0.00 0.05 0.13 -0.04 1.90 2.04 3gkqA1 ARG 339 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.80 3gkqA1 ARG 339 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 3gkqA1 ARG 339 HG3 0.01 0.24 0.03 -0.04 1.67 1.91 3gkqA1 ARG 339 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.10 3gkqA1 ARG 339 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 3gkqA1 SER 340 H -0.02 0.64 -0.12 -0.55 8.46 8.42 3gkqA1 SER 340 HA -0.02 0.05 0.50 -0.75 4.49 4.27 3gkqA1 SER 340 HB2 -0.03 0.06 0.09 -0.04 3.95 4.03 3gkqA1 SER 340 HB3 -0.03 0.03 0.03 -0.04 3.93 3.91 3gkqA1 MET 341 H -0.01 0.47 -0.18 -0.55 8.47 8.21 3gkqA1 MET 341 HA 0.06 0.04 0.56 -0.75 4.52 4.43 3gkqA1 MET 341 HB2 -0.01 0.12 0.12 -0.04 2.15 2.34 3gkqA1 MET 341 HB3 0.15 -0.11 -0.04 -0.04 2.03 1.99 3gkqA1 MET 341 HG2 0.05 -0.06 -0.01 -0.04 2.63 2.57 3gkqA1 MET 341 HG3 -0.02 0.18 0.03 -0.04 2.56 2.71 3gkqA1 MET 341 HE3 -0.13 -0.01 -0.10 -0.04 2.10 1.82 3gkqA1 GLU 342 H 0.02 0.42 -0.23 -0.55 8.60 8.26 3gkqA1 GLU 342 HA 0.03 -0.10 0.37 -0.75 4.29 3.84 3gkqA1 GLU 342 HB2 0.00 0.07 0.26 -0.04 2.09 2.38 3gkqA1 GLU 342 HB3 0.00 0.32 0.25 -0.04 1.99 2.52 3gkqA1 GLU 342 HG2 -0.02 0.15 0.12 -0.04 2.34 2.55 3gkqA1 GLU 342 HG3 -0.00 -0.03 -0.15 -0.04 2.34 2.11 3gkqA1 PRO 343 HA 0.00 0.00 0.46 -0.51 4.44 4.40 3gkqA1 PRO 343 HB2 0.01 0.01 -0.00 -0.04 2.28 2.25 3gkqA1 PRO 343 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 3gkqA1 PRO 343 HG2 0.01 0.07 0.01 -0.04 2.03 2.08 3gkqA1 PRO 343 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 3gkqA1 PRO 343 HD2 0.01 0.19 -0.33 -0.04 3.68 3.51 3gkqA1 PRO 343 HD3 0.00 0.14 0.15 -0.04 3.65 3.91 3gkqA1 PHE 344 H 0.10 0.40 -0.29 -0.55 8.34 8.00 3gkqA1 PHE 344 HA -0.21 0.02 0.42 -0.75 4.62 4.10 3gkqA1 PHE 344 HB2 -0.19 0.04 0.12 -0.04 3.15 3.08 3gkqA1 PHE 344 HB3 -0.36 0.15 0.11 -0.04 3.06 2.92 3gkqA1 PHE 344 HD2 -0.59 0.02 -0.03 -0.04 7.28 6.64 3gkqA1 PHE 344 HE2 -0.24 0.01 -0.07 -0.04 7.38 7.04 3gkqA1 PHE 344 HZ -0.16 0.07 -0.30 -0.04 7.32 6.89 3gkqA1 TYR 345 H 0.00 0.50 -0.13 -0.55 8.29 8.12 3gkqA1 TYR 345 HA -0.58 -0.09 0.86 -0.75 4.56 4.00 3gkqA1 TYR 345 HB2 -0.30 0.11 -0.01 -0.04 3.06 2.82 3gkqA1 TYR 345 HB3 -0.61 0.00 0.01 -0.04 2.98 2.34 3gkqA1 TYR 345 HD2 -1.52 0.10 -0.11 -0.04 7.15 5.57 3gkqA1 TYR 345 HE2 -0.33 0.04 -0.25 -0.04 6.85 6.27 3gkqA1 ALA 346 H -0.02 0.49 0.04 -0.55 8.40 8.37 3gkqA1 ALA 346 HA 0.05 0.06 0.41 -0.75 4.34 4.10 3gkqA1 ALA 346 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 3gkqA1 ASP 347 H -0.06 0.16 -0.32 -0.55 8.40 7.62 3gkqA1 ASP 347 HA 0.02 0.25 0.85 -0.75 4.63 5.00 3gkqA1 ASP 347 HB2 -0.02 0.01 0.19 -0.04 2.71 2.86 3gkqA1 ASP 347 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 3gkqA1 ASP 348 H 0.04 0.54 -0.38 -0.55 8.40 8.05 3gkqA1 ASP 348 HA 0.38 0.09 0.35 -0.75 4.63 4.69 3gkqA1 ASP 348 HB2 0.09 0.23 0.14 -0.04 2.71 3.14 3gkqA1 ASP 348 HB3 0.23 -0.05 0.11 -0.04 2.70 2.95 3gkqA1 ARG 349 H -0.15 0.10 -0.64 -0.55 8.46 7.22 3gkqA1 ARG 349 HA -0.11 0.09 0.41 -0.75 4.34 3.97 3gkqA1 ARG 349 HB2 -0.33 0.08 0.07 -0.04 1.90 1.68 3gkqA1 ARG 349 HB3 -0.22 -0.02 0.03 -0.04 1.80 1.55 3gkqA1 ARG 349 HG2 -0.07 0.02 0.01 -0.04 1.67 1.59 3gkqA1 ARG 349 HG3 -0.09 0.06 -0.02 -0.04 1.67 1.58 3gkqA1 ARG 349 HD2 -0.05 0.00 0.01 -0.04 3.22 3.15 3gkqA1 ARG 349 HD3 -0.08 0.01 0.01 -0.04 3.22 3.12 3gkqA1 GLY 350 H -0.78 0.28 -0.02 -0.55 8.43 7.36 3gkqA1 GLY 350 HA2 -2.06 0.00 0.29 -0.51 4.01 1.74 3gkqA1 GLY 350 HA3 -2.03 0.05 0.09 -0.51 4.01 1.62 3gkqA1 TRP 351 H -0.42 0.22 -0.31 -0.55 7.97 6.91 3gkqA1 TRP 351 HA 0.41 0.02 0.30 -0.75 4.62 4.59 3gkqA1 TRP 351 HB2 0.16 0.11 0.01 -0.04 3.23 3.46 3gkqA1 TRP 351 HB3 0.57 0.00 0.03 -0.04 3.23 3.80 3gkqA1 TRP 351 HD1 0.08 0.10 0.13 -0.04 7.22 7.49 3gkqA1 TRP 351 HE1 0.05 0.11 0.07 -0.04 10.20 10.40 3gkqA1 TRP 351 HE3 0.28 0.01 -0.06 -0.04 7.59 7.79 3gkqA1 TRP 351 HZ2 -0.21 0.01 -0.07 -0.04 7.44 7.13 3gkqA1 TRP 351 HZ3 -0.09 -0.02 -0.11 -0.04 7.13 6.87 3gkqA1 TRP 351 HH2 -0.27 -0.04 -0.13 -0.04 7.19 6.71 3gkqA1 ARG 352 H 0.04 0.29 -0.40 -0.55 8.46 7.84 3gkqA1 ARG 352 HA 0.13 0.15 0.78 -0.75 4.34 4.64 3gkqA1 ARG 352 HB2 -0.00 0.03 -0.00 -0.04 1.90 1.89 3gkqA1 ARG 352 HB3 0.03 -0.09 0.06 -0.04 1.80 1.76 3gkqA1 ARG 352 HG2 0.08 0.12 0.07 -0.04 1.67 1.89 3gkqA1 ARG 352 HG3 0.02 -0.03 0.00 -0.04 1.67 1.62 3gkqA1 ARG 352 HD2 0.01 -0.05 -0.11 -0.04 3.22 3.03 3gkqA1 ARG 352 HD3 0.12 -0.00 -0.30 -0.04 3.22 2.99 3gkqA1 GLU 353 H -0.14 0.38 0.07 -0.55 8.60 8.37 3gkqA1 GLU 353 HA 0.05 0.14 0.73 -0.75 4.29 4.46 3gkqA1 GLU 353 HB2 -0.17 0.00 -0.02 -0.04 2.09 1.87 3gkqA1 GLU 353 HB3 0.13 -0.06 0.03 -0.04 1.99 2.05 3gkqA1 GLU 353 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 3gkqA1 GLU 353 HG3 -0.08 0.06 -0.01 -0.04 2.34 2.27 3gkqA1 GLU 354 H 0.07 0.46 -0.10 -0.55 8.60 8.48 3gkqA1 GLU 354 HA 0.25 -0.04 0.35 -0.75 4.29 4.09 3gkqA1 GLU 354 HB2 0.23 -0.10 -0.06 -0.04 2.09 2.12 3gkqA1 GLU 354 HB3 0.26 0.10 0.04 -0.04 1.99 2.34 3gkqA1 GLU 354 HG2 0.27 0.12 -0.15 -0.04 2.34 2.53 3gkqA1 GLU 354 HG3 0.22 -0.13 -0.34 -0.04 2.34 2.06 3gkqA1 VAL 355 H 0.06 0.13 0.05 -0.55 8.24 7.94 3gkqA1 VAL 355 HA 0.08 0.19 0.83 -0.75 4.13 4.48 3gkqA1 VAL 355 HB -0.02 -0.07 0.18 -0.04 2.12 2.17 3gkqA1 VAL 355 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.86 3gkqA1 VAL 355 HG23 0.03 0.04 -0.07 -0.04 0.95 0.90 3gkqA1 LEU 356 H 0.12 0.20 -0.04 -0.55 8.37 8.10 3gkqA1 LEU 356 HA 0.13 0.09 0.58 -0.75 4.35 4.40 3gkqA1 LEU 356 HB2 0.14 0.03 -0.03 -0.04 1.64 1.75 3gkqA1 LEU 356 HB3 0.15 -0.04 0.04 -0.04 1.64 1.75 3gkqA1 LEU 356 HG 0.17 0.06 -0.16 -0.04 1.64 1.67 3gkqA1 LEU 356 HD13 0.12 0.02 -0.08 -0.04 0.93 0.94 3gkqA1 LEU 356 HD23 0.13 -0.01 -0.17 -0.04 0.89 0.81 3gkqA1 PHE 357 H 0.59 0.08 0.17 -0.55 8.34 8.63 3gkqA1 PHE 357 HA 0.01 0.29 0.81 -0.75 4.62 4.99 3gkqA1 PHE 357 HB2 -0.00 -0.05 0.20 -0.04 3.15 3.26 3gkqA1 PHE 357 HB3 -0.00 0.15 -0.07 -0.04 3.06 3.09 3gkqA1 PHE 357 HD2 -0.01 -0.02 0.08 -0.04 7.28 7.29 3gkqA1 PHE 357 HE2 -0.03 0.03 -0.00 -0.04 7.38 7.34 3gkqA1 PHE 357 HZ -0.03 0.05 0.02 -0.04 7.32 7.31 3gkqA1 GLU 358 H -0.01 0.22 0.15 -0.55 8.60 8.42 3gkqA1 GLU 358 HA -0.07 0.09 0.36 -0.75 4.29 3.92 3gkqA1 GLU 358 HB2 -0.24 -0.02 0.16 -0.04 2.09 1.96 3gkqA1 GLU 358 HB3 -0.13 0.08 0.03 -0.04 1.99 1.93 3gkqA1 GLU 358 HG2 -0.03 0.11 0.06 -0.04 2.34 2.44 3gkqA1 GLU 358 HG3 -0.02 0.01 0.09 -0.04 2.34 2.38 3gkqA1 SER 359 H -0.88 0.12 -0.13 -0.55 8.46 7.03 3gkqA1 SER 359 HA -0.22 0.15 0.50 -0.75 4.49 4.16 3gkqA1 SER 359 HB2 -0.17 -0.10 0.14 -0.04 3.95 3.77 3gkqA1 SER 359 HB3 -0.28 0.10 0.09 -0.04 3.93 3.80 3gkqA1 ASP 360 H -0.12 0.69 -0.31 -0.55 8.40 8.12 3gkqA1 ASP 360 HA -0.03 0.07 0.67 -0.75 4.63 4.58 3gkqA1 ASP 360 HB2 0.10 0.22 0.09 -0.04 2.71 3.09 3gkqA1 ASP 360 HB3 0.06 0.00 0.11 -0.04 2.70 2.83 3gkqA1 ARG 361 H -0.08 0.44 -0.29 -0.55 8.46 7.99 3gkqA1 ARG 361 HA -0.01 0.06 0.36 -0.75 4.34 3.99 3gkqA1 ARG 361 HB2 -0.03 0.04 0.14 -0.04 1.90 2.00 3gkqA1 ARG 361 HB3 -0.07 0.01 0.09 -0.04 1.80 1.79 3gkqA1 ARG 361 HG2 -0.03 0.17 0.05 -0.04 1.67 1.83 3gkqA1 ARG 361 HG3 -0.03 -0.04 -0.23 -0.04 1.67 1.33 3gkqA1 ARG 361 HD2 0.01 -0.07 0.08 -0.04 3.22 3.20 3gkqA1 ARG 361 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 3gkqA1 ALA 362 H -0.11 0.21 -0.30 -0.55 8.40 7.64 3gkqA1 ALA 362 HA 0.01 0.07 0.36 -0.75 4.34 4.02 3gkqA1 ALA 362 HB3 -0.42 0.03 0.07 -0.04 1.41 1.05 3gkqA1 ILE 363 H -0.06 0.14 -0.10 -0.55 8.25 7.67 3gkqA1 ILE 363 HA 0.29 0.09 0.38 -0.75 4.18 4.18 3gkqA1 ILE 363 HB -0.01 0.05 0.08 -0.04 1.89 1.98 3gkqA1 ILE 363 HG12 0.02 -0.00 -0.06 -0.04 1.49 1.41 3gkqA1 ILE 363 HG13 0.03 -0.04 -0.11 -0.04 1.21 1.05 3gkqA1 ILE 363 HG23 -0.04 0.07 -0.03 -0.04 0.93 0.89 3gkqA1 ILE 363 HD13 0.16 0.02 -0.05 -0.04 0.88 0.97 3gkqA1 ILE 364 H -0.04 0.45 -0.28 -0.55 8.25 7.83 3gkqA1 ILE 364 HA -0.40 0.03 0.38 -0.75 4.18 3.44 3gkqA1 ILE 364 HB -0.02 0.13 0.11 -0.04 1.89 2.07 3gkqA1 ILE 364 HG12 -0.11 0.00 -0.02 -0.04 1.49 1.32 3gkqA1 ILE 364 HG13 -0.06 0.09 0.01 -0.04 1.21 1.21 3gkqA1 ILE 364 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 3gkqA1 ILE 364 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.77 3gkqA1 GLU 365 H 0.02 0.46 -0.24 -0.55 8.60 8.29 3gkqA1 GLU 365 HA -0.01 0.02 0.40 -0.75 4.29 3.95 3gkqA1 GLU 365 HB2 0.09 0.16 0.13 -0.04 2.09 2.44 3gkqA1 GLU 365 HB3 0.04 -0.07 -0.04 -0.04 1.99 1.88 3gkqA1 GLU 365 HG2 0.02 0.20 0.03 -0.04 2.34 2.55 3gkqA1 GLU 365 HG3 0.02 -0.06 -0.06 -0.04 2.34 2.19 3gkqA1 TRP 366 H 0.18 0.40 -0.29 -0.55 7.97 7.72 3gkqA1 TRP 366 HA -0.20 0.01 0.43 -0.75 4.62 4.11 3gkqA1 TRP 366 HB2 -0.33 -0.04 0.04 -0.04 3.23 2.86 3gkqA1 TRP 366 HB3 -0.08 0.12 0.17 -0.04 3.23 3.39 3gkqA1 TRP 366 HD1 -0.29 0.04 -0.08 -0.04 7.22 6.86 3gkqA1 TRP 366 HE1 -0.05 -0.02 -0.14 -0.04 10.20 9.95 3gkqA1 TRP 366 HE3 -0.27 0.00 -0.09 -0.04 7.59 7.18 3gkqA1 TRP 366 HZ2 0.52 0.05 -0.08 -0.04 7.44 7.89 3gkqA1 TRP 366 HZ3 -0.03 -0.01 -0.35 -0.04 7.13 6.70 3gkqA1 TRP 366 HH2 0.36 0.07 -0.37 -0.04 7.19 7.21 3gkqA1 ARG 367 H -0.41 0.60 -0.08 -0.55 8.46 8.02 3gkqA1 ARG 367 HA -1.50 -0.00 0.36 -0.75 4.34 2.45 3gkqA1 ARG 367 HB2 -1.04 0.08 0.05 -0.04 1.90 0.95 3gkqA1 ARG 367 HB3 -1.02 -0.04 0.05 -0.04 1.80 0.75 3gkqA1 ARG 367 HG2 -0.63 -0.07 0.04 -0.04 1.67 0.96 3gkqA1 ARG 367 HG3 -0.59 0.11 -0.01 -0.04 1.67 1.13 3gkqA1 ARG 367 HD2 -0.68 -0.02 -0.06 -0.04 3.22 2.42 3gkqA1 ARG 367 HD3 -0.18 -0.05 -0.10 -0.04 3.22 2.84 3gkqA1 ARG 368 H -0.25 0.45 -0.31 -0.55 8.46 7.79 3gkqA1 ARG 368 HA 0.01 0.20 0.44 -0.75 4.34 4.24 3gkqA1 ARG 368 HB2 -0.03 0.06 0.13 -0.04 1.90 2.02 3gkqA1 ARG 368 HB3 0.02 -0.04 0.00 -0.04 1.80 1.73 3gkqA1 ARG 368 HG2 0.24 -0.05 -0.08 -0.04 1.67 1.74 3gkqA1 ARG 368 HG3 0.09 0.16 0.01 -0.04 1.67 1.89 3gkqA1 ARG 368 HD2 0.13 -0.04 -0.08 -0.04 3.22 3.18 3gkqA1 ARG 368 HD3 0.04 -0.02 -0.09 -0.04 3.22 3.11 3gkqA1 LEU 369 H -0.15 0.56 -0.08 -0.55 8.37 8.15 3gkqA1 LEU 369 HA 0.08 0.01 0.42 -0.75 4.35 4.11 3gkqA1 LEU 369 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 3gkqA1 LEU 369 HB3 -0.10 0.05 0.14 -0.04 1.64 1.69 3gkqA1 LEU 369 HG 0.15 -0.03 -0.03 -0.04 1.64 1.68 3gkqA1 LEU 369 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 3gkqA1 LEU 369 HD23 0.01 0.00 -0.35 -0.04 0.89 0.52 3gkqA1 ALA 370 H -0.65 0.82 -0.07 -0.55 8.40 7.96 3gkqA1 ALA 370 HA -0.40 -0.01 0.33 -0.75 4.34 3.50 3gkqA1 ALA 370 HB3 -1.14 -0.00 0.02 -0.04 1.41 0.24 3gkqA1 SER 371 H -0.27 0.47 -0.30 -0.55 8.46 7.82 3gkqA1 SER 371 HA -0.04 -0.07 0.38 -0.75 4.49 4.00 3gkqA1 SER 371 HB2 -0.06 0.25 0.33 -0.04 3.95 4.43 3gkqA1 SER 371 HB3 -0.02 -0.08 0.05 -0.04 3.93 3.83 3gkqA1 GLN 372 H -0.18 0.49 -0.10 -0.55 8.47 8.14 3gkqA1 GLN 372 HA -0.25 0.05 0.61 -0.75 4.36 4.01 3gkqA1 GLN 372 HB2 -0.25 -0.04 0.12 -0.04 2.15 1.95 3gkqA1 GLN 372 HB3 -0.36 0.06 0.18 -0.04 2.02 1.86 3gkqA1 GLN 372 HG2 -1.97 0.02 -0.22 -0.04 2.40 0.19 3gkqA1 GLN 372 HG3 -0.55 -0.03 0.06 -0.04 2.39 1.82 3gkqA1 GLN 372 HE21 -0.08 -0.06 -0.00 -0.04 6.97 6.79 3gkqA1 GLN 372 HE22 -0.23 -0.00 0.01 -0.04 7.69 7.43 3gkqA1 TYR 373 H -0.14 0.58 -0.01 -0.55 8.29 8.17 3gkqA1 TYR 373 HA -0.06 0.24 1.03 -0.75 4.56 5.01 3gkqA1 TYR 373 HB2 -0.08 0.05 0.05 -0.04 3.06 3.04 3gkqA1 TYR 373 HB3 -0.03 -0.05 0.11 -0.04 2.98 2.97 3gkqA1 TYR 373 HD2 -0.05 0.06 0.05 -0.04 7.15 7.17 3gkqA1 TYR 373 HE2 -0.02 -0.05 -0.02 -0.04 6.85 6.72 3gkqA1 ASN 374 H -0.26 0.39 -0.08 -0.55 8.53 8.03 3gkqA1 ASN 374 HA -0.08 -0.02 0.45 -0.75 4.76 4.37 3gkqA1 ASN 374 HB2 -0.99 -0.06 0.10 -0.04 2.88 1.89 3gkqA1 ASN 374 HB3 -1.44 0.16 0.16 -0.04 2.79 1.63 3gkqA1 ASN 374 HD21 -0.07 -0.07 -0.02 -0.04 7.03 6.83 3gkqA1 ASN 374 HD22 -0.40 0.48 0.17 -0.04 7.74 7.95 3gkqA1 ARG 375 H 0.51 0.15 0.12 -0.55 8.46 8.69 3gkqA1 ARG 375 HA 0.00 0.15 0.65 -0.75 4.34 4.39 3gkqA1 ARG 375 HB2 -0.34 0.19 0.18 -0.04 1.90 1.89 3gkqA1 ARG 375 HB3 -0.07 -0.13 0.26 -0.04 1.80 1.82 3gkqA1 ARG 375 HG2 -0.07 -0.04 0.02 -0.04 1.67 1.54 3gkqA1 ARG 375 HG3 -0.09 0.02 0.04 -0.04 1.67 1.60 3gkqA1 ARG 375 HD2 -0.56 0.27 0.14 -0.04 3.22 3.03 3gkqA1 ARG 375 HD3 -0.10 -0.10 0.09 -0.04 3.22 3.07 3gkqA1 GLY 376 H 0.06 0.08 -0.53 -0.55 8.43 7.50 3gkqA1 GLY 376 HA2 0.06 -0.02 0.27 -0.51 4.01 3.82 3gkqA1 GLY 376 HA3 0.07 0.16 0.72 -0.51 4.01 4.46 3gkqA1 ILE 377 H 0.10 0.16 0.09 -0.55 8.25 8.05 3gkqA1 ILE 377 HA 0.27 0.20 0.83 -0.75 4.18 4.72 3gkqA1 ILE 377 HB 0.08 -0.06 0.10 -0.04 1.89 1.97 3gkqA1 ILE 377 HG12 0.10 -0.08 -0.01 -0.04 1.49 1.47 3gkqA1 ILE 377 HG13 0.09 0.00 -0.01 -0.04 1.21 1.25 3gkqA1 ILE 377 HG23 0.09 0.04 -0.18 -0.04 0.93 0.85 3gkqA1 ILE 377 HD13 0.29 0.04 -0.16 -0.04 0.88 1.00 3gkqA1 GLN 378 H 0.09 0.55 0.20 -0.55 8.47 8.77 3gkqA1 GLN 378 HA 0.04 -0.02 0.39 -0.75 4.36 4.01 3gkqA1 GLN 378 HB2 -0.00 -0.04 -0.25 -0.04 2.15 1.82 3gkqA1 GLN 378 HB3 -0.03 0.02 -0.28 -0.04 2.02 1.70 3gkqA1 GLN 378 HG2 -0.05 0.12 -0.10 -0.04 2.40 2.32 3gkqA1 GLN 378 HG3 -0.00 -0.04 -0.34 -0.04 2.39 1.96 3gkqA1 GLN 378 HE21 0.00 -0.13 -0.03 -0.04 6.97 6.78 3gkqA1 GLN 378 HE22 -0.02 0.47 0.07 -0.04 7.69 8.17 3gkqA1 THR 379 H 0.02 0.20 0.21 -0.55 8.28 8.16 3gkqA1 THR 379 HA 0.03 0.18 0.85 -0.75 4.39 4.69 3gkqA1 THR 379 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 3gkqA1 THR 379 HG23 0.03 0.09 -0.23 -0.04 1.22 1.06 3gkqA1 ARG 380 H 0.02 0.25 0.10 -0.55 8.46 8.28 3gkqA1 ARG 380 HA 0.02 0.16 0.93 -0.75 4.34 4.69 3gkqA1 ARG 380 HB2 0.02 0.01 0.05 -0.04 1.90 1.93 3gkqA1 ARG 380 HB3 0.02 0.06 -0.10 -0.04 1.80 1.73 3gkqA1 ARG 380 HG2 0.03 0.00 0.14 -0.04 1.67 1.80 3gkqA1 ARG 380 HG3 0.02 -0.02 -0.06 -0.04 1.67 1.58 3gkqA1 ARG 380 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 3gkqA1 ARG 380 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 3gkqA1 ASP 381 H 0.01 0.17 0.01 -0.55 8.40 8.05 3gkqA1 ASP 381 HA 0.01 0.10 0.17 -0.75 4.63 4.15 3gkqA1 ASP 381 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 3gkqA1 ASP 381 HB3 0.01 0.02 0.06 -0.04 2.70 2.75