============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 5 0.840 71.360 90.822 6.827 -99.200 -91.000 TYR 21 0.840 82.565 78.716 1.907 -99.200 -91.000 TRP 30 1.040 89.480 67.705 -1.926 -99.200 -91.000 TRP6 30 1.020 87.433 66.808 -1.147 -99.200 -91.000 TYR 33 0.840 94.431 65.449 -4.269 -99.200 -91.000 TYR 44 0.840 99.015 50.552 0.403 -99.200 -91.000 TRP 47 1.040 105.099 47.169 3.720 -99.200 -91.000 TRP6 47 1.020 103.569 48.768 4.560 -99.200 -91.000 HIS 55 0.900 104.220 41.424 12.427 -99.200 -91.000 HIS 58 0.900 93.152 36.960 12.020 -99.200 -91.000 PHE 79 1.000 93.718 41.707 6.942 -99.200 -91.000 TYR 93 0.840 83.303 61.543 -1.856 -99.200 -91.000 TRP 99 1.040 72.729 51.913 0.819 -99.200 -91.000 TRP6 99 1.020 71.551 51.113 2.708 -99.200 -91.000 PHE 107 1.000 82.924 45.732 1.138 -99.200 -91.000 TRP 110 1.040 84.412 49.230 6.641 -99.200 -91.000 TRP6 110 1.020 84.293 50.315 4.535 -99.200 -91.000 TRP 117 1.040 93.914 60.952 14.173 -99.200 -91.000 TRP6 117 1.020 95.077 62.182 12.518 -99.200 -91.000 PHE 130 1.000 90.375 48.589 17.126 -99.200 -91.000 PHE 140 1.000 100.235 62.724 13.794 -99.200 -91.000 HIS 142 0.900 95.910 65.236 5.722 -99.200 -91.000 HIS 153 0.900 101.978 68.271 15.474 -99.200 -91.000 HIS 174 0.900 107.800 61.101 8.475 -99.200 -91.000 TYR 177 0.840 106.307 66.706 5.153 -99.200 -91.000 TYR 179 0.840 114.068 65.729 -2.304 -99.200 -91.000 TYR 193 0.840 101.227 54.795 1.002 -99.200 -91.000 TYR 194 0.840 95.580 54.175 -3.060 -99.200 -91.000 HIS 214 0.900 103.707 76.569 12.889 -99.200 -91.000 TYR 220 0.840 98.054 69.231 -4.023 -99.200 -91.000 PHE 235 1.000 96.163 73.068 -17.782 -99.200 -91.000 PHE 238 1.000 93.532 70.237 -4.520 -99.200 -91.000 TYR 242 0.840 99.993 68.088 2.903 -99.200 -91.000 TYR 243 0.840 104.665 70.571 12.448 -99.200 -91.000 HIS 245 0.900 104.910 65.622 12.002 -99.200 -91.000 PHE 250 1.000 105.866 60.666 12.718 -99.200 -91.000 PHE 258 1.000 103.364 52.803 20.337 -99.200 -91.000 HIS 264 0.900 110.546 53.939 15.078 -99.200 -91.000 PHE 270 1.000 105.201 50.649 -0.121 -99.200 -91.000 TYR 273 0.840 116.345 56.242 5.719 -99.200 -91.000 TYR 279 0.840 114.782 54.970 -2.566 -99.200 -91.000 TYR 283 0.840 104.289 58.999 0.463 -99.200 -91.000 PHE 284 1.000 112.209 58.999 5.800 -99.200 -91.000 HIS 286 0.900 108.572 56.726 11.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2gB1 VAL 1 HA 0.00 -0.01 0.13 -0.75 4.13 3.49 1d2gB1 VAL 1 HB 0.01 -0.13 0.04 -0.04 2.12 2.00 1d2gB1 VAL 1 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 1d2gB1 VAL 1 HG23 0.00 0.01 0.01 -0.04 0.95 0.92 1d2gB1 ASP 2 H 0.01 0.10 -0.05 -0.55 8.40 7.91 1d2gB1 ASP 2 HA 0.01 0.19 0.80 -0.75 4.63 4.86 1d2gB1 ASP 2 HB2 0.00 -0.03 -0.14 -0.04 2.71 2.50 1d2gB1 ASP 2 HB3 0.01 -0.03 0.20 -0.04 2.70 2.83 1d2gB1 SER 3 H 0.01 0.14 -0.05 -0.55 8.46 8.02 1d2gB1 SER 3 HA 0.02 0.06 0.42 -0.75 4.49 4.24 1d2gB1 SER 3 HB2 0.05 -0.02 -0.03 -0.04 3.95 3.91 1d2gB1 SER 3 HB3 0.02 0.02 0.05 -0.04 3.93 3.98 1d2gB1 VAL 4 H 0.04 0.17 0.07 -0.55 8.24 7.97 1d2gB1 VAL 4 HA 0.06 0.16 0.84 -0.75 4.13 4.43 1d2gB1 VAL 4 HB 0.03 -0.05 0.10 -0.04 2.12 2.16 1d2gB1 VAL 4 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 1d2gB1 VAL 4 HG23 0.02 0.03 -0.16 -0.04 0.95 0.81 1d2gB1 TYR 5 H 0.17 0.18 0.05 -0.55 8.29 8.13 1d2gB1 TYR 5 HA -0.00 0.06 0.56 -0.75 4.56 4.42 1d2gB1 TYR 5 HB2 -0.00 -0.02 0.04 -0.04 3.06 3.04 1d2gB1 TYR 5 HB3 -0.00 0.00 0.07 -0.04 2.98 3.00 1d2gB1 TYR 5 HD2 -0.00 -0.04 -0.12 -0.04 7.15 6.95 1d2gB1 TYR 5 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 1d2gB1 ARG 6 H -0.27 0.20 0.15 -0.55 8.46 7.99 1d2gB1 ARG 6 HA -0.04 0.16 0.88 -0.75 4.34 4.58 1d2gB1 ARG 6 HB2 -0.06 0.03 -0.07 -0.04 1.90 1.76 1d2gB1 ARG 6 HB3 -0.11 -0.01 -0.16 -0.04 1.80 1.47 1d2gB1 ARG 6 HG2 -0.06 -0.02 0.04 -0.04 1.67 1.59 1d2gB1 ARG 6 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 1d2gB1 ARG 6 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.07 1d2gB1 ARG 6 HD3 -0.03 0.11 0.03 -0.04 3.22 3.28 1d2gB1 THR 7 H -0.06 0.13 0.11 -0.55 8.28 7.91 1d2gB1 THR 7 HA -0.11 0.07 0.41 -0.75 4.39 4.01 1d2gB1 THR 7 HB -0.05 -0.04 0.18 -0.04 4.32 4.37 1d2gB1 THR 7 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 1d2gB1 ARG 8 H -0.08 0.18 0.03 -0.55 8.46 8.03 1d2gB1 ARG 8 HA -0.09 0.18 0.69 -0.75 4.34 4.37 1d2gB1 ARG 8 HB2 -0.06 -0.01 0.05 -0.04 1.90 1.84 1d2gB1 ARG 8 HB3 -0.06 0.05 -0.15 -0.04 1.80 1.59 1d2gB1 ARG 8 HG2 -0.08 -0.11 -0.03 -0.04 1.67 1.41 1d2gB1 ARG 8 HG3 -0.08 0.08 -0.20 -0.04 1.67 1.44 1d2gB1 ARG 8 HD2 -0.07 0.17 -0.09 -0.04 3.22 3.19 1d2gB1 ARG 8 HD3 -0.06 -0.01 -0.12 -0.04 3.22 2.99 1d2gB1 SER 9 H -0.06 0.13 0.08 -0.55 8.46 8.06 1d2gB1 SER 9 HA -0.05 0.05 0.41 -0.75 4.49 4.15 1d2gB1 SER 9 HB2 -0.04 -0.03 0.02 -0.04 3.95 3.86 1d2gB1 SER 9 HB3 -0.04 0.09 0.02 -0.04 3.93 3.97 1d2gB1 LEU 10 H -0.02 0.13 0.18 -0.55 8.37 8.11 1d2gB1 LEU 10 HA -0.03 0.04 0.54 -0.75 4.35 4.15 1d2gB1 LEU 10 HB2 0.00 -0.00 0.22 -0.04 1.64 1.82 1d2gB1 LEU 10 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1d2gB1 LEU 10 HG 0.10 -0.01 0.05 -0.04 1.64 1.74 1d2gB1 LEU 10 HD13 0.04 0.01 0.04 -0.04 0.93 0.97 1d2gB1 LEU 10 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 1d2gB1 GLY 11 H -0.04 0.11 0.20 -0.55 8.43 8.16 1d2gB1 GLY 11 HA2 -0.03 -0.05 0.33 -0.51 4.01 3.75 1d2gB1 GLY 11 HA3 -0.02 0.19 0.72 -0.51 4.01 4.39 1d2gB1 VAL 12 H -0.05 0.39 -0.18 -0.55 8.24 7.85 1d2gB1 VAL 12 HA -0.04 0.16 0.94 -0.75 4.13 4.43 1d2gB1 VAL 12 HB -0.04 0.06 0.05 -0.04 2.12 2.15 1d2gB1 VAL 12 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 1d2gB1 VAL 12 HG23 -0.05 0.08 -0.07 -0.04 0.95 0.86 1d2gB1 ALA 13 H -0.04 0.15 0.18 -0.55 8.40 8.14 1d2gB1 ALA 13 HA -0.05 0.15 0.79 -0.75 4.34 4.47 1d2gB1 ALA 13 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 1d2gB1 ALA 14 H -0.04 0.33 0.15 -0.55 8.40 8.29 1d2gB1 ALA 14 HA -0.03 0.10 0.71 -0.75 4.34 4.36 1d2gB1 ALA 14 HB3 -0.04 0.04 -0.09 -0.04 1.41 1.29 1d2gB1 GLU 15 H -0.03 0.14 0.12 -0.55 8.60 8.28 1d2gB1 GLU 15 HA -0.03 0.02 0.47 -0.75 4.29 4.00 1d2gB1 GLU 15 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 1d2gB1 GLU 15 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 1d2gB1 GLU 15 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 1d2gB1 GLU 15 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 1d2gB1 GLY 16 H -0.03 0.11 0.15 -0.55 8.43 8.12 1d2gB1 GLY 16 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 1d2gB1 GLY 16 HA3 -0.02 0.14 0.56 -0.51 4.01 4.18 1d2gB1 ILE 17 H -0.03 0.35 -0.35 -0.55 8.25 7.68 1d2gB1 ILE 17 HA -0.02 0.25 1.04 -0.75 4.18 4.69 1d2gB1 ILE 17 HB -0.04 0.06 -0.05 -0.04 1.89 1.82 1d2gB1 ILE 17 HG12 -0.03 0.02 -0.21 -0.04 1.49 1.23 1d2gB1 ILE 17 HG13 -0.04 -0.02 -0.02 -0.04 1.21 1.08 1d2gB1 ILE 17 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.69 1d2gB1 ILE 17 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1d2gB1 PRO 18 HA -0.03 -0.03 0.38 -0.51 4.44 4.25 1d2gB1 PRO 18 HB2 -0.03 0.05 -0.04 -0.04 2.28 2.22 1d2gB1 PRO 18 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.01 1d2gB1 PRO 18 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 1d2gB1 PRO 18 HG3 -0.01 0.05 0.04 -0.04 2.03 2.06 1d2gB1 PRO 18 HD2 -0.02 0.09 0.15 -0.04 3.68 3.86 1d2gB1 PRO 18 HD3 -0.02 0.22 0.21 -0.04 3.65 4.02 1d2gB1 ASP 19 H -0.04 0.05 0.16 -0.55 8.40 8.03 1d2gB1 ASP 19 HA -0.07 0.14 0.45 -0.75 4.63 4.40 1d2gB1 ASP 19 HB2 -0.04 -0.05 0.10 -0.04 2.71 2.68 1d2gB1 ASP 19 HB3 -0.06 -0.06 0.07 -0.04 2.70 2.61 1d2gB1 GLN 20 H -0.14 0.15 0.14 -0.55 8.47 8.08 1d2gB1 GLN 20 HA -0.28 0.17 0.33 -0.75 4.36 3.82 1d2gB1 GLN 20 HB2 -0.23 -0.06 0.18 -0.04 2.15 2.00 1d2gB1 GLN 20 HB3 -0.87 0.01 0.00 -0.04 2.02 1.12 1d2gB1 GLN 20 HG2 -0.46 0.01 0.04 -0.04 2.40 1.95 1d2gB1 GLN 20 HG3 -0.26 0.08 0.10 -0.04 2.39 2.27 1d2gB1 GLN 20 HE21 -0.08 0.52 0.09 -0.04 6.97 7.46 1d2gB1 GLN 20 HE22 -0.12 -0.02 -0.04 -0.04 7.69 7.46 1d2gB1 TYR 21 H -0.07 0.08 -0.06 -0.55 8.29 7.68 1d2gB1 TYR 21 HA -0.02 0.27 1.03 -0.75 4.56 5.09 1d2gB1 TYR 21 HB2 -0.06 0.01 0.08 -0.04 3.06 3.05 1d2gB1 TYR 21 HB3 -0.04 -0.06 0.22 -0.04 2.98 3.07 1d2gB1 TYR 21 HD2 -0.04 -0.02 0.02 -0.04 7.15 7.07 1d2gB1 TYR 21 HE2 -0.03 0.02 -0.00 -0.04 6.85 6.79 1d2gB1 ALA 22 H -0.02 0.50 -0.20 -0.55 8.40 8.14 1d2gB1 ALA 22 HA 0.04 0.05 0.39 -0.75 4.34 4.07 1d2gB1 ALA 22 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1d2gB1 ASP 23 H 0.04 0.01 -0.61 -0.55 8.40 7.30 1d2gB1 ASP 23 HA 0.05 0.31 1.06 -0.75 4.63 5.30 1d2gB1 ASP 23 HB2 0.02 -0.03 -0.17 -0.04 2.71 2.49 1d2gB1 ASP 23 HB3 0.03 0.00 -0.04 -0.04 2.70 2.65 1d2gB1 GLY 24 H 0.08 0.19 -0.06 -0.55 8.43 8.09 1d2gB1 GLY 24 HA2 0.06 0.17 0.47 -0.51 4.01 4.20 1d2gB1 GLY 24 HA3 0.07 -0.01 0.40 -0.51 4.01 3.96 1d2gB1 GLU 25 H 0.06 0.18 0.23 -0.55 8.60 8.52 1d2gB1 GLU 25 HA 0.06 0.17 0.49 -0.75 4.29 4.26 1d2gB1 GLU 25 HB2 0.06 -0.00 0.24 -0.04 2.09 2.34 1d2gB1 GLU 25 HB3 0.07 0.04 0.06 -0.04 1.99 2.12 1d2gB1 GLU 25 HG2 0.06 0.02 0.12 -0.04 2.34 2.50 1d2gB1 GLU 25 HG3 0.05 0.05 0.09 -0.04 2.34 2.49 1d2gB1 ALA 26 H 0.07 0.05 -0.04 -0.55 8.40 7.93 1d2gB1 ALA 26 HA 0.15 0.27 0.51 -0.75 4.34 4.51 1d2gB1 ALA 26 HB3 0.07 0.00 0.16 -0.04 1.41 1.60 1d2gB1 ALA 27 H 0.06 0.07 -0.30 -0.55 8.40 7.69 1d2gB1 ALA 27 HA 0.10 0.04 0.43 -0.75 4.34 4.15 1d2gB1 ALA 27 HB3 0.08 0.06 -0.02 -0.04 1.41 1.49 1d2gB1 ARG 28 H 0.09 0.33 -0.42 -0.55 8.46 7.91 1d2gB1 ARG 28 HA 0.09 0.10 0.43 -0.75 4.34 4.21 1d2gB1 ARG 28 HB2 0.07 0.12 0.15 -0.04 1.90 2.19 1d2gB1 ARG 28 HB3 0.05 -0.02 -0.07 -0.04 1.80 1.72 1d2gB1 ARG 28 HG2 0.05 -0.02 -0.00 -0.04 1.67 1.65 1d2gB1 ARG 28 HG3 0.07 -0.01 -0.04 -0.04 1.67 1.64 1d2gB1 ARG 28 HD2 0.05 0.26 -0.19 -0.04 3.22 3.30 1d2gB1 ARG 28 HD3 0.05 -0.08 -0.01 -0.04 3.22 3.13 1d2gB1 VAL 29 H 0.10 0.41 -0.10 -0.55 8.24 8.11 1d2gB1 VAL 29 HA 0.06 0.09 0.40 -0.75 4.13 3.92 1d2gB1 VAL 29 HB 0.27 -0.02 -0.24 -0.04 2.12 2.09 1d2gB1 VAL 29 HG13 0.13 0.01 -0.07 -0.04 0.97 1.00 1d2gB1 VAL 29 HG23 0.17 0.09 0.02 -0.04 0.95 1.19 1d2gB1 TRP 30 H 0.07 0.43 -0.33 -0.55 7.97 7.60 1d2gB1 TRP 30 HA -0.86 0.01 0.40 -0.75 4.62 3.42 1d2gB1 TRP 30 HB2 -0.70 0.05 0.10 -0.04 3.23 2.64 1d2gB1 TRP 30 HB3 -0.25 0.12 0.14 -0.04 3.23 3.20 1d2gB1 TRP 30 HD1 -0.77 0.01 -0.01 -0.04 7.22 6.41 1d2gB1 TRP 30 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1d2gB1 TRP 30 HE3 -0.06 0.20 -0.02 -0.04 7.59 7.67 1d2gB1 TRP 30 HZ2 -0.01 -0.06 -0.08 -0.04 7.44 7.25 1d2gB1 TRP 30 HZ3 0.09 0.05 -0.05 -0.04 7.13 7.18 1d2gB1 TRP 30 HH2 0.11 -0.01 -0.21 -0.04 7.19 7.03 1d2gB1 GLN 31 H 0.05 0.46 -0.31 -0.55 8.47 8.13 1d2gB1 GLN 31 HA -0.79 -0.02 0.32 -0.75 4.36 3.11 1d2gB1 GLN 31 HB2 -0.02 0.20 0.11 -0.04 2.15 2.39 1d2gB1 GLN 31 HB3 -0.11 -0.02 -0.01 -0.04 2.02 1.84 1d2gB1 GLN 31 HG2 0.16 -0.09 0.03 -0.04 2.40 2.46 1d2gB1 GLN 31 HG3 0.33 0.28 0.14 -0.04 2.39 3.10 1d2gB1 GLN 31 HE21 0.12 0.02 -0.02 -0.04 6.97 7.05 1d2gB1 GLN 31 HE22 0.22 0.01 -0.12 -0.04 7.69 7.75 1d2gB1 LEU 32 H -0.10 0.26 -0.45 -0.55 8.37 7.53 1d2gB1 LEU 32 HA -0.11 0.06 0.40 -0.75 4.35 3.94 1d2gB1 LEU 32 HB2 -0.02 0.06 0.11 -0.04 1.64 1.75 1d2gB1 LEU 32 HB3 0.01 0.14 0.08 -0.04 1.64 1.82 1d2gB1 LEU 32 HG -0.00 -0.01 -0.07 -0.04 1.64 1.51 1d2gB1 LEU 32 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 1d2gB1 LEU 32 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1d2gB1 TYR 33 H -0.10 0.45 -0.29 -0.55 8.29 7.80 1d2gB1 TYR 33 HA -0.09 0.01 0.41 -0.75 4.56 4.14 1d2gB1 TYR 33 HB2 0.01 -0.00 0.06 -0.04 3.06 3.08 1d2gB1 TYR 33 HB3 -0.51 0.19 0.31 -0.04 2.98 2.93 1d2gB1 TYR 33 HD2 -0.18 0.02 -0.04 -0.04 7.15 6.91 1d2gB1 TYR 33 HE2 0.10 -0.03 -0.08 -0.04 6.85 6.81 1d2gB1 ILE 34 H -0.68 0.72 0.07 -0.55 8.25 7.81 1d2gB1 ILE 34 HA -0.65 0.00 0.34 -0.75 4.18 3.12 1d2gB1 ILE 34 HB -0.55 -0.07 0.11 -0.04 1.89 1.34 1d2gB1 ILE 34 HG12 -1.51 0.13 0.01 -0.04 1.49 0.08 1d2gB1 ILE 34 HG13 -0.81 0.20 -0.15 -0.04 1.21 0.41 1d2gB1 ILE 34 HG23 -0.61 -0.01 0.01 -0.04 0.93 0.28 1d2gB1 ILE 34 HD13 -1.19 -0.03 -0.05 -0.04 0.88 -0.44 1d2gB1 GLY 35 H -0.37 0.24 -0.98 -0.55 8.43 6.77 1d2gB1 GLY 35 HA2 -0.29 0.12 0.73 -0.51 4.01 4.05 1d2gB1 GLY 35 HA3 -0.25 0.09 0.23 -0.51 4.01 3.57 1d2gB1 ASP 36 H -0.26 0.50 -0.12 -0.55 8.40 7.97 1d2gB1 ASP 36 HA -0.09 0.07 0.55 -0.75 4.63 4.41 1d2gB1 ASP 36 HB2 -0.06 0.11 0.14 -0.04 2.71 2.86 1d2gB1 ASP 36 HB3 -0.14 0.19 0.19 -0.04 2.70 2.90 1d2gB1 THR 37 H -0.27 0.21 -0.76 -0.55 8.28 6.92 1d2gB1 THR 37 HA -0.08 0.16 0.77 -0.75 4.39 4.48 1d2gB1 THR 37 HB -0.28 -0.08 -0.04 -0.04 4.32 3.89 1d2gB1 THR 37 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 1d2gB1 ARG 38 H -0.10 -0.14 -0.06 -0.55 8.46 7.60 1d2gB1 ARG 38 HA -0.47 0.09 0.60 -0.75 4.34 3.81 1d2gB1 ARG 38 HB2 -0.05 0.00 -0.03 -0.04 1.90 1.77 1d2gB1 ARG 38 HB3 -0.16 0.05 -0.00 -0.04 1.80 1.65 1d2gB1 ARG 38 HG2 -0.09 0.06 -0.05 -0.04 1.67 1.55 1d2gB1 ARG 38 HG3 -0.15 -0.00 -0.38 -0.04 1.67 1.10 1d2gB1 ARG 38 HD2 -0.04 0.02 -0.06 -0.04 3.22 3.11 1d2gB1 ARG 38 HD3 -0.00 0.06 -0.14 -0.04 3.22 3.10 1d2gB1 SER 39 H 0.06 -0.09 0.03 -0.55 8.46 7.92 1d2gB1 SER 39 HA 0.14 0.12 0.51 -0.75 4.49 4.50 1d2gB1 SER 39 HB2 0.07 0.04 0.11 -0.04 3.95 4.13 1d2gB1 SER 39 HB3 0.09 0.06 0.20 -0.04 3.93 4.24 1d2gB1 ARG 40 H 0.34 0.40 0.23 -0.55 8.46 8.88 1d2gB1 ARG 40 HA -0.27 0.08 0.34 -0.75 4.34 3.74 1d2gB1 ARG 40 HB2 0.28 0.10 0.14 -0.04 1.90 2.38 1d2gB1 ARG 40 HB3 0.10 -0.01 -0.07 -0.04 1.80 1.77 1d2gB1 ARG 40 HG2 0.22 -0.03 0.04 -0.04 1.67 1.86 1d2gB1 ARG 40 HG3 0.02 -0.05 -0.00 -0.04 1.67 1.60 1d2gB1 ARG 40 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1d2gB1 ARG 40 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.09 1d2gB1 THR 41 H -0.02 0.44 0.34 -0.55 8.28 8.49 1d2gB1 THR 41 HA 0.03 0.13 0.62 -0.75 4.39 4.42 1d2gB1 THR 41 HB 0.02 0.17 0.22 -0.04 4.32 4.68 1d2gB1 THR 41 HG23 0.07 -0.38 -0.01 -0.04 1.22 0.86 1d2gB1 ALA 42 H 0.01 0.22 0.19 -0.55 8.40 8.28 1d2gB1 ALA 42 HA -0.02 0.13 0.40 -0.75 4.34 4.09 1d2gB1 ALA 42 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1d2gB1 GLU 43 H -0.02 0.11 -0.08 -0.55 8.60 8.06 1d2gB1 GLU 43 HA -0.10 0.11 0.38 -0.75 4.29 3.93 1d2gB1 GLU 43 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 1d2gB1 GLU 43 HB3 -0.09 0.03 -0.00 -0.04 1.99 1.88 1d2gB1 GLU 43 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 1d2gB1 GLU 43 HG3 -0.01 0.04 0.03 -0.04 2.34 2.35 1d2gB1 TYR 44 H -0.02 0.07 -0.34 -0.55 8.29 7.45 1d2gB1 TYR 44 HA -0.80 0.04 0.35 -0.75 4.56 3.40 1d2gB1 TYR 44 HB2 0.06 0.07 0.10 -0.04 3.06 3.25 1d2gB1 TYR 44 HB3 -0.08 0.14 0.23 -0.04 2.98 3.23 1d2gB1 TYR 44 HD2 0.16 0.01 0.03 -0.04 7.15 7.31 1d2gB1 TYR 44 HE2 0.28 0.01 -0.08 -0.04 6.85 7.02 1d2gB1 LYS 45 H -0.11 0.68 -0.02 -0.55 8.42 8.41 1d2gB1 LYS 45 HA -0.47 -0.02 0.35 -0.75 4.32 3.43 1d2gB1 LYS 45 HB2 -0.14 -0.02 0.04 -0.04 1.87 1.71 1d2gB1 LYS 45 HB3 -0.10 0.06 0.11 -0.04 1.79 1.82 1d2gB1 LYS 45 HG2 -0.10 0.03 -0.42 -0.04 1.46 0.93 1d2gB1 LYS 45 HG3 -0.12 -0.03 -0.04 -0.04 1.46 1.23 1d2gB1 LYS 45 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 1d2gB1 LYS 45 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.54 1d2gB1 LYS 45 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.84 1d2gB1 LYS 45 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1d2gB1 ALA 46 H -0.12 0.59 -0.19 -0.55 8.40 8.14 1d2gB1 ALA 46 HA -0.09 0.04 0.40 -0.75 4.34 3.94 1d2gB1 ALA 46 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 1d2gB1 TRP 47 H -0.05 0.57 -0.13 -0.55 7.97 7.81 1d2gB1 TRP 47 HA -0.13 0.03 0.40 -0.75 4.62 4.17 1d2gB1 TRP 47 HB2 -0.35 -0.03 0.11 -0.04 3.23 2.92 1d2gB1 TRP 47 HB3 -0.58 0.07 0.22 -0.04 3.23 2.89 1d2gB1 TRP 47 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 1d2gB1 TRP 47 HE1 0.07 0.02 -0.08 -0.04 10.20 10.17 1d2gB1 TRP 47 HE3 0.13 0.07 0.02 -0.04 7.59 7.77 1d2gB1 TRP 47 HZ2 0.08 0.02 -0.13 -0.04 7.44 7.37 1d2gB1 TRP 47 HZ3 0.46 -0.09 -0.08 -0.04 7.13 7.39 1d2gB1 TRP 47 HH2 0.15 -0.05 -0.12 -0.04 7.19 7.12 1d2gB1 LEU 48 H -0.16 0.66 -0.01 -0.55 8.37 8.32 1d2gB1 LEU 48 HA -1.45 0.02 0.38 -0.75 4.35 2.54 1d2gB1 LEU 48 HB2 -0.13 -0.03 0.07 -0.04 1.64 1.50 1d2gB1 LEU 48 HB3 -0.44 0.06 0.06 -0.04 1.64 1.28 1d2gB1 LEU 48 HG -0.40 0.03 -0.19 -0.04 1.64 1.04 1d2gB1 LEU 48 HD13 -0.27 -0.02 -0.05 -0.04 0.93 0.55 1d2gB1 LEU 48 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.62 1d2gB1 LEU 49 H -0.29 0.56 -0.10 -0.55 8.37 8.00 1d2gB1 LEU 49 HA -0.14 0.02 0.41 -0.75 4.35 3.88 1d2gB1 LEU 49 HB2 -0.13 0.32 0.19 -0.04 1.64 1.97 1d2gB1 LEU 49 HB3 -0.05 -0.00 -0.04 -0.04 1.64 1.51 1d2gB1 LEU 49 HG 0.08 0.04 0.03 -0.04 1.64 1.75 1d2gB1 LEU 49 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.79 1d2gB1 LEU 49 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 1d2gB1 GLY 50 H -0.22 0.48 -0.30 -0.55 8.43 7.84 1d2gB1 GLY 50 HA2 -0.08 0.03 0.45 -0.51 4.01 3.90 1d2gB1 GLY 50 HA3 -0.12 0.09 0.31 -0.51 4.01 3.79 1d2gB1 LEU 51 H -0.43 0.47 -0.12 -0.55 8.37 7.74 1d2gB1 LEU 51 HA -0.09 0.05 0.43 -0.75 4.35 3.99 1d2gB1 LEU 51 HB2 -0.50 -0.01 0.07 -0.04 1.64 1.16 1d2gB1 LEU 51 HB3 -0.73 0.09 0.15 -0.04 1.64 1.11 1d2gB1 LEU 51 HG -0.36 0.03 -0.33 -0.04 1.64 0.94 1d2gB1 LEU 51 HD13 -0.17 -0.00 -0.04 -0.04 0.93 0.68 1d2gB1 LEU 51 HD23 -0.36 -0.03 -0.09 -0.04 0.89 0.38 1d2gB1 LEU 52 H -0.26 0.45 -0.19 -0.55 8.37 7.83 1d2gB1 LEU 52 HA -0.13 0.05 0.41 -0.75 4.35 3.93 1d2gB1 LEU 52 HB2 -0.23 0.15 0.15 -0.04 1.64 1.67 1d2gB1 LEU 52 HB3 -0.02 0.06 -0.08 -0.04 1.64 1.56 1d2gB1 LEU 52 HG -0.32 -0.03 -0.13 -0.04 1.64 1.12 1d2gB1 LEU 52 HD13 -0.26 0.00 -0.13 -0.04 0.93 0.50 1d2gB1 LEU 52 HD23 -0.63 -0.00 -0.15 -0.04 0.89 0.07 1d2gB1 ARG 53 H -0.01 0.60 -0.06 -0.55 8.46 8.43 1d2gB1 ARG 53 HA 0.00 0.06 0.50 -0.75 4.34 4.15 1d2gB1 ARG 53 HB2 -0.01 0.22 0.23 -0.04 1.90 2.30 1d2gB1 ARG 53 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.69 1d2gB1 ARG 53 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.62 1d2gB1 ARG 53 HG3 0.05 -0.01 0.04 -0.04 1.67 1.71 1d2gB1 ARG 53 HD2 0.01 0.06 -0.02 -0.04 3.22 3.22 1d2gB1 ARG 53 HD3 -0.03 -0.06 -0.00 -0.04 3.22 3.09 1d2gB1 GLN 54 H 0.01 0.50 -0.26 -0.55 8.47 8.17 1d2gB1 GLN 54 HA -0.03 0.01 0.45 -0.75 4.36 4.03 1d2gB1 GLN 54 HB2 -0.01 -0.10 0.12 -0.04 2.15 2.11 1d2gB1 GLN 54 HB3 0.05 0.26 0.23 -0.04 2.02 2.53 1d2gB1 GLN 54 HG2 -0.20 0.09 -0.40 -0.04 2.40 1.85 1d2gB1 GLN 54 HG3 -0.10 -0.07 0.02 -0.04 2.39 2.19 1d2gB1 GLN 54 HE21 0.06 -0.09 -0.07 -0.04 6.97 6.83 1d2gB1 GLN 54 HE22 0.03 0.17 -0.08 -0.04 7.69 7.77 1d2gB1 HIS 55 H 0.13 0.23 -0.63 -0.55 8.41 7.60 1d2gB1 HIS 55 HA -0.03 0.16 0.83 -0.75 4.63 4.84 1d2gB1 HIS 55 HB2 -0.06 0.06 0.08 -0.04 3.26 3.30 1d2gB1 HIS 55 HB3 -0.03 0.01 0.09 -0.04 3.20 3.22 1d2gB1 HIS 55 HD2 -0.02 0.07 -0.01 -0.04 6.97 6.96 1d2gB1 HIS 55 HE1 -0.02 -0.09 -0.06 -0.04 7.75 7.53 1d2gB1 GLY 56 H -0.01 0.24 -0.32 -0.55 8.43 7.79 1d2gB1 GLY 56 HA2 -0.13 0.02 0.31 -0.51 4.01 3.71 1d2gB1 GLY 56 HA3 -0.04 0.00 0.38 -0.51 4.01 3.84 1d2gB1 CYS 57 H -0.06 0.47 -0.00 -0.55 8.50 8.36 1d2gB1 CYS 57 HA -0.04 0.08 0.59 -0.75 4.58 4.46 1d2gB1 CYS 57 HB2 0.01 -0.05 -0.04 -0.04 2.97 2.85 1d2gB1 CYS 57 HB3 0.01 -0.11 -0.15 -0.04 2.97 2.68 1d2gB1 HIS 58 H 0.10 -0.08 0.21 -0.55 8.41 8.10 1d2gB1 HIS 58 HA 0.21 0.20 0.78 -0.75 4.63 5.07 1d2gB1 HIS 58 HB2 0.05 -0.03 0.09 -0.04 3.26 3.34 1d2gB1 HIS 58 HB3 0.03 0.00 0.04 -0.04 3.20 3.24 1d2gB1 HIS 58 HD2 0.02 0.03 -0.07 -0.04 6.97 6.90 1d2gB1 HIS 58 HE1 -0.08 -0.03 -0.06 -0.04 7.75 7.53 1d2gB1 ARG 59 H 0.17 -0.01 0.26 -0.55 8.46 8.34 1d2gB1 ARG 59 HA 0.19 0.39 0.91 -0.75 4.34 5.07 1d2gB1 ARG 59 HB2 0.09 -0.05 0.33 -0.04 1.90 2.23 1d2gB1 ARG 59 HB3 0.09 -0.06 0.26 -0.04 1.80 2.05 1d2gB1 ARG 59 HG2 0.07 0.11 0.11 -0.04 1.67 1.92 1d2gB1 ARG 59 HG3 0.04 -0.02 0.07 -0.04 1.67 1.72 1d2gB1 ARG 59 HD2 -0.10 -0.01 0.07 -0.04 3.22 3.14 1d2gB1 ARG 59 HD3 -0.20 0.04 0.15 -0.04 3.22 3.18 1d2gB1 VAL 60 H 0.20 0.59 0.27 -0.55 8.24 8.75 1d2gB1 VAL 60 HA 0.18 0.24 1.18 -0.75 4.13 4.98 1d2gB1 VAL 60 HB -0.05 0.07 -0.01 -0.04 2.12 2.08 1d2gB1 VAL 60 HG13 -0.07 0.02 -0.44 -0.04 0.97 0.44 1d2gB1 VAL 60 HG23 -0.08 -0.04 -0.33 -0.04 0.95 0.46 1d2gB1 LEU 61 H -0.09 0.64 0.42 -0.55 8.37 8.78 1d2gB1 LEU 61 HA -0.18 0.31 1.10 -0.75 4.35 4.83 1d2gB1 LEU 61 HB2 -1.87 0.07 -0.00 -0.04 1.64 -0.20 1d2gB1 LEU 61 HB3 -0.58 -0.02 0.17 -0.04 1.64 1.17 1d2gB1 LEU 61 HG -0.18 -0.17 -0.38 -0.04 1.64 0.87 1d2gB1 LEU 61 HD13 -0.21 0.11 -0.05 -0.04 0.93 0.74 1d2gB1 LEU 61 HD23 -0.38 0.01 -0.10 -0.04 0.89 0.38 1d2gB1 ASP 62 H 0.02 0.55 0.29 -0.55 8.40 8.71 1d2gB1 ASP 62 HA 0.04 0.11 0.88 -0.75 4.63 4.91 1d2gB1 ASP 62 HB2 0.07 0.06 -0.03 -0.04 2.71 2.77 1d2gB1 ASP 62 HB3 0.14 0.01 0.22 -0.04 2.70 3.03 1d2gB1 VAL 63 H 0.10 0.61 0.23 -0.55 8.24 8.63 1d2gB1 VAL 63 HA 0.17 0.18 0.86 -0.75 4.13 4.58 1d2gB1 VAL 63 HB 0.52 -0.07 0.11 -0.04 2.12 2.64 1d2gB1 VAL 63 HG13 0.05 0.04 -0.11 -0.04 0.97 0.91 1d2gB1 VAL 63 HG23 0.16 0.06 -0.06 -0.04 0.95 1.07 1d2gB1 ALA 64 H 0.19 0.08 -0.36 -0.55 8.40 7.76 1d2gB1 ALA 64 HA 0.27 0.10 0.70 -0.75 4.34 4.66 1d2gB1 ALA 64 HB3 0.32 -0.00 0.05 -0.04 1.41 1.74 1d2gB1 CYS 65 H 0.14 0.69 0.01 -0.55 8.50 8.80 1d2gB1 CYS 65 HA 0.17 -0.07 0.26 -0.75 4.58 4.19 1d2gB1 CYS 65 HB2 0.13 0.12 -0.10 -0.04 2.97 3.08 1d2gB1 CYS 65 HB3 0.10 -0.07 -0.16 -0.04 2.97 2.80 1d2gB1 GLY 66 H 0.11 0.03 -0.17 -0.55 8.43 7.85 1d2gB1 GLY 66 HA2 0.13 -0.04 0.25 -0.51 4.01 3.84 1d2gB1 GLY 66 HA3 0.12 0.08 0.47 -0.51 4.01 4.17 1d2gB1 THR 67 H 0.05 0.15 0.22 -0.55 8.28 8.16 1d2gB1 THR 67 HA 0.17 0.27 0.50 -0.75 4.39 4.58 1d2gB1 THR 67 HB 0.01 0.07 0.10 -0.04 4.32 4.46 1d2gB1 THR 67 HG23 -0.18 0.02 0.07 -0.04 1.22 1.09 1d2gB1 GLY 68 H 0.15 0.45 -0.27 -0.55 8.43 8.21 1d2gB1 GLY 68 HA2 0.29 -0.00 0.25 -0.51 4.01 4.04 1d2gB1 GLY 68 HA3 0.42 0.21 0.46 -0.51 4.01 4.58 1d2gB1 VAL 69 H 0.08 0.12 -0.14 -0.55 8.24 7.75 1d2gB1 VAL 69 HA 0.09 0.15 0.32 -0.75 4.13 3.93 1d2gB1 VAL 69 HB -0.08 0.10 0.10 -0.04 2.12 2.20 1d2gB1 VAL 69 HG13 -0.12 0.00 0.01 -0.04 0.97 0.83 1d2gB1 VAL 69 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.85 1d2gB1 ASP 70 H 0.14 0.07 -0.27 -0.55 8.40 7.80 1d2gB1 ASP 70 HA 0.21 0.17 0.56 -0.75 4.63 4.82 1d2gB1 ASP 70 HB2 0.14 -0.01 -0.02 -0.04 2.71 2.78 1d2gB1 ASP 70 HB3 0.14 0.04 -0.12 -0.04 2.70 2.71 1d2gB1 SER 71 H 0.11 0.07 -0.17 -0.55 8.46 7.92 1d2gB1 SER 71 HA -0.08 0.08 0.44 -0.75 4.49 4.18 1d2gB1 SER 71 HB2 0.33 0.07 0.07 -0.04 3.95 4.38 1d2gB1 SER 71 HB3 0.08 0.09 -0.08 -0.04 3.93 3.98 1d2gB1 ILE 72 H -0.07 0.54 -0.12 -0.55 8.25 8.05 1d2gB1 ILE 72 HA -0.73 0.10 0.39 -0.75 4.18 3.18 1d2gB1 ILE 72 HB 0.03 0.01 0.05 -0.04 1.89 1.95 1d2gB1 ILE 72 HG12 0.28 0.02 -0.03 -0.04 1.49 1.72 1d2gB1 ILE 72 HG13 -0.07 -0.02 -0.02 -0.04 1.21 1.05 1d2gB1 ILE 72 HG23 0.15 0.01 -0.20 -0.04 0.93 0.85 1d2gB1 ILE 72 HD13 0.26 -0.02 -0.16 -0.04 0.88 0.93 1d2gB1 MET 73 H -0.03 0.20 -0.39 -0.55 8.47 7.70 1d2gB1 MET 73 HA -0.01 0.06 0.31 -0.75 4.52 4.13 1d2gB1 MET 73 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 1d2gB1 MET 73 HB3 -0.01 0.13 0.08 -0.04 2.03 2.18 1d2gB1 MET 73 HG2 -0.04 0.03 -0.41 -0.04 2.63 2.17 1d2gB1 MET 73 HG3 -0.02 -0.01 -0.01 -0.04 2.56 2.48 1d2gB1 MET 73 HE3 -0.18 0.01 -0.05 -0.04 2.10 1.84 1d2gB1 LEU 74 H -0.12 0.24 -0.33 -0.55 8.37 7.61 1d2gB1 LEU 74 HA 0.07 0.06 0.38 -0.75 4.35 4.10 1d2gB1 LEU 74 HB2 -0.17 0.06 0.06 -0.04 1.64 1.55 1d2gB1 LEU 74 HB3 -0.15 0.01 -0.11 -0.04 1.64 1.35 1d2gB1 LEU 74 HG -0.14 0.22 0.03 -0.04 1.64 1.70 1d2gB1 LEU 74 HD13 -0.20 -0.03 -0.17 -0.04 0.93 0.49 1d2gB1 LEU 74 HD23 -0.52 -0.01 -0.12 -0.04 0.89 0.20 1d2gB1 VAL 75 H -0.37 0.57 -0.16 -0.55 8.24 7.74 1d2gB1 VAL 75 HA -0.26 0.15 0.25 -0.75 4.13 3.51 1d2gB1 VAL 75 HB -0.94 0.08 0.14 -0.04 2.12 1.36 1d2gB1 VAL 75 HG13 -1.15 0.01 -0.29 -0.04 0.97 -0.50 1d2gB1 VAL 75 HG23 -1.21 0.01 0.00 -0.04 0.95 -0.29 1d2gB1 GLU 76 H -0.16 0.44 -0.37 -0.55 8.60 7.96 1d2gB1 GLU 76 HA 0.02 0.01 0.49 -0.75 4.29 4.06 1d2gB1 GLU 76 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 1d2gB1 GLU 76 HB3 0.04 -0.05 -0.04 -0.04 1.99 1.90 1d2gB1 GLU 76 HG2 0.23 -0.04 0.01 -0.04 2.34 2.50 1d2gB1 GLU 76 HG3 0.25 0.09 -0.01 -0.04 2.34 2.62 1d2gB1 GLU 77 H 0.02 0.53 -0.10 -0.55 8.60 8.50 1d2gB1 GLU 77 HA -0.02 -0.01 0.44 -0.75 4.29 3.94 1d2gB1 GLU 77 HB2 0.28 0.04 0.22 -0.04 2.09 2.59 1d2gB1 GLU 77 HB3 0.16 -0.06 0.17 -0.04 1.99 2.22 1d2gB1 GLU 77 HG2 0.03 0.14 0.06 -0.04 2.34 2.54 1d2gB1 GLU 77 HG3 0.08 -0.11 0.01 -0.04 2.34 2.28 1d2gB1 GLY 78 H -0.06 0.22 -1.07 -0.55 8.43 6.97 1d2gB1 GLY 78 HA2 -0.10 0.01 0.27 -0.51 4.01 3.68 1d2gB1 GLY 78 HA3 -0.20 0.05 0.54 -0.51 4.01 3.89 1d2gB1 PHE 79 H 0.10 0.25 -0.28 -0.55 8.34 7.87 1d2gB1 PHE 79 HA 0.04 0.12 0.48 -0.75 4.62 4.50 1d2gB1 PHE 79 HB2 -0.07 -0.14 -0.23 -0.04 3.15 2.66 1d2gB1 PHE 79 HB3 -0.00 0.05 -0.07 -0.04 3.06 2.99 1d2gB1 PHE 79 HD2 -0.06 0.07 -0.14 -0.04 7.28 7.11 1d2gB1 PHE 79 HE2 -0.11 0.02 -0.09 -0.04 7.38 7.16 1d2gB1 PHE 79 HZ -0.11 -0.03 -0.03 -0.04 7.32 7.12 1d2gB1 SER 80 H 0.22 0.86 0.32 -0.55 8.46 9.32 1d2gB1 SER 80 HA 0.08 0.16 0.81 -0.75 4.49 4.78 1d2gB1 SER 80 HB2 0.06 0.03 0.06 -0.04 3.95 4.07 1d2gB1 SER 80 HB3 0.12 0.00 0.13 -0.04 3.93 4.14 1d2gB1 VAL 81 H 0.08 0.25 0.06 -0.55 8.24 8.08 1d2gB1 VAL 81 HA 0.18 0.39 1.34 -0.75 4.13 5.29 1d2gB1 VAL 81 HB 0.06 -0.01 -0.05 -0.04 2.12 2.08 1d2gB1 VAL 81 HG13 -0.03 0.02 -0.36 -0.04 0.97 0.56 1d2gB1 VAL 81 HG23 0.02 -0.02 -0.22 -0.04 0.95 0.69 1d2gB1 THR 82 H 0.18 0.50 0.37 -0.55 8.28 8.79 1d2gB1 THR 82 HA 0.23 0.28 1.04 -0.75 4.39 5.19 1d2gB1 THR 82 HB 0.18 0.04 0.07 -0.04 4.32 4.57 1d2gB1 THR 82 HG23 0.35 0.04 -0.13 -0.04 1.22 1.44 1d2gB1 SER 83 H 0.18 0.83 0.34 -0.55 8.46 9.27 1d2gB1 SER 83 HA 0.14 0.15 1.17 -0.75 4.49 5.20 1d2gB1 SER 83 HB2 0.18 -0.00 0.10 -0.04 3.95 4.19 1d2gB1 SER 83 HB3 0.27 -0.11 0.08 -0.04 3.93 4.12 1d2gB1 VAL 84 H 0.09 0.60 0.39 -0.55 8.24 8.77 1d2gB1 VAL 84 HA 0.02 0.45 1.11 -0.75 4.13 4.95 1d2gB1 VAL 84 HB 0.03 -0.03 -0.18 -0.04 2.12 1.89 1d2gB1 VAL 84 HG13 0.04 0.02 -0.37 -0.04 0.97 0.62 1d2gB1 VAL 84 HG23 0.09 0.01 -0.18 -0.04 0.95 0.82 1d2gB1 ASP 85 H -0.01 0.54 0.40 -0.55 8.40 8.79 1d2gB1 ASP 85 HA -0.04 0.12 0.50 -0.75 4.63 4.45 1d2gB1 ASP 85 HB2 0.05 0.03 -0.24 -0.04 2.71 2.51 1d2gB1 ASP 85 HB3 0.01 0.12 0.01 -0.04 2.70 2.80 1d2gB1 ALA 86 H -0.18 0.08 0.25 -0.55 8.40 8.00 1d2gB1 ALA 86 HA -0.10 0.20 0.86 -0.75 4.34 4.54 1d2gB1 ALA 86 HB3 -0.23 0.03 0.18 -0.04 1.41 1.35 1d2gB1 SER 87 H -0.06 0.01 0.04 -0.55 8.46 7.90 1d2gB1 SER 87 HA -0.06 0.20 0.86 -0.75 4.49 4.73 1d2gB1 SER 87 HB2 -0.05 0.11 0.07 -0.04 3.95 4.04 1d2gB1 SER 87 HB3 0.02 -0.02 0.15 -0.04 3.93 4.04 1d2gB1 ASP 88 H -0.03 0.23 0.20 -0.55 8.40 8.25 1d2gB1 ASP 88 HA -0.02 0.18 0.56 -0.75 4.63 4.59 1d2gB1 ASP 88 HB2 -0.03 -0.02 0.15 -0.04 2.71 2.76 1d2gB1 ASP 88 HB3 -0.04 0.06 -0.03 -0.04 2.70 2.66 1d2gB1 LYS 89 H 0.01 0.08 0.03 -0.55 8.42 7.98 1d2gB1 LYS 89 HA 0.05 0.14 0.36 -0.75 4.32 4.12 1d2gB1 LYS 89 HB2 0.02 -0.07 0.06 -0.04 1.87 1.84 1d2gB1 LYS 89 HB3 0.27 0.09 -0.05 -0.04 1.79 2.07 1d2gB1 LYS 89 HG2 0.05 0.08 0.03 -0.04 1.46 1.57 1d2gB1 LYS 89 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.40 1d2gB1 LYS 89 HD2 -0.11 -0.02 0.01 -0.04 1.69 1.54 1d2gB1 LYS 89 HD3 -0.26 0.01 -0.00 -0.04 1.68 1.39 1d2gB1 LYS 89 HE2 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1d2gB1 LYS 89 HE3 -0.19 0.02 -0.04 -0.04 2.99 2.73 1d2gB1 MET 90 H 0.14 -0.04 -0.61 -0.55 8.47 7.41 1d2gB1 MET 90 HA 0.45 0.20 0.58 -0.75 4.52 4.99 1d2gB1 MET 90 HB2 0.14 0.03 -0.02 -0.04 2.15 2.25 1d2gB1 MET 90 HB3 0.19 -0.10 -0.18 -0.04 2.03 1.90 1d2gB1 MET 90 HG2 0.43 0.02 -0.19 -0.04 2.63 2.85 1d2gB1 MET 90 HG3 0.16 -0.07 -0.03 -0.04 2.56 2.58 1d2gB1 MET 90 HE3 0.12 -0.01 0.00 -0.04 2.10 2.17 1d2gB1 LEU 91 H 0.07 0.28 -0.10 -0.55 8.37 8.07 1d2gB1 LEU 91 HA 0.05 0.13 0.35 -0.75 4.35 4.13 1d2gB1 LEU 91 HB2 0.00 0.14 0.25 -0.04 1.64 2.00 1d2gB1 LEU 91 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.54 1d2gB1 LEU 91 HG -0.04 0.04 -0.11 -0.04 1.64 1.48 1d2gB1 LEU 91 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1d2gB1 LEU 91 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.75 1d2gB1 LYS 92 H -0.02 0.53 -0.27 -0.55 8.42 8.10 1d2gB1 LYS 92 HA -0.09 0.01 0.29 -0.75 4.32 3.77 1d2gB1 LYS 92 HB2 -0.13 -0.01 0.05 -0.04 1.87 1.74 1d2gB1 LYS 92 HB3 -0.21 0.10 -0.05 -0.04 1.79 1.60 1d2gB1 LYS 92 HG2 -0.50 0.03 -0.49 -0.04 1.46 0.47 1d2gB1 LYS 92 HG3 -0.21 -0.02 -0.04 -0.04 1.46 1.14 1d2gB1 LYS 92 HD2 -0.19 -0.05 -0.03 -0.04 1.69 1.38 1d2gB1 LYS 92 HD3 -0.40 0.07 -0.01 -0.04 1.68 1.29 1d2gB1 LYS 92 HE2 -0.58 0.02 -0.05 -0.04 2.99 2.34 1d2gB1 LYS 92 HE3 -0.30 0.00 -0.08 -0.04 2.99 2.57 1d2gB1 TYR 93 H 0.08 0.35 -0.49 -0.55 8.29 7.68 1d2gB1 TYR 93 HA 0.03 0.05 0.52 -0.75 4.56 4.41 1d2gB1 TYR 93 HB2 0.02 0.09 0.16 -0.04 3.06 3.29 1d2gB1 TYR 93 HB3 0.01 0.00 0.09 -0.04 2.98 3.04 1d2gB1 TYR 93 HD2 0.02 0.00 0.10 -0.04 7.15 7.23 1d2gB1 TYR 93 HE2 0.06 0.00 0.01 -0.04 6.85 6.88 1d2gB1 ALA 94 H 0.12 0.39 -0.08 -0.55 8.40 8.29 1d2gB1 ALA 94 HA 0.23 0.16 0.52 -0.75 4.34 4.49 1d2gB1 ALA 94 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.29 1d2gB1 LEU 95 H -0.03 0.60 -0.01 -0.55 8.37 8.38 1d2gB1 LEU 95 HA -0.11 0.06 0.36 -0.75 4.35 3.90 1d2gB1 LEU 95 HB2 -0.06 0.03 0.03 -0.04 1.64 1.60 1d2gB1 LEU 95 HB3 -0.05 0.01 -0.09 -0.04 1.64 1.48 1d2gB1 LEU 95 HG -0.08 0.01 -0.04 -0.04 1.64 1.49 1d2gB1 LEU 95 HD13 -0.16 0.01 -0.04 -0.04 0.93 0.71 1d2gB1 LEU 95 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.58 1d2gB1 LYS 96 H 0.03 0.39 -0.41 -0.55 8.42 7.88 1d2gB1 LYS 96 HA 0.10 0.00 0.37 -0.75 4.32 4.04 1d2gB1 LYS 96 HB2 0.02 0.21 0.21 -0.04 1.87 2.28 1d2gB1 LYS 96 HB3 0.10 0.05 -0.00 -0.04 1.79 1.90 1d2gB1 LYS 96 HG2 0.07 -0.03 0.00 -0.04 1.46 1.46 1d2gB1 LYS 96 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1d2gB1 LYS 96 HD2 -0.08 0.06 -0.02 -0.04 1.69 1.61 1d2gB1 LYS 96 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1d2gB1 LYS 96 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.82 1d2gB1 LYS 96 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1d2gB1 GLU 97 H 0.16 0.37 -0.26 -0.55 8.60 8.32 1d2gB1 GLU 97 HA 0.15 -0.01 0.46 -0.75 4.29 4.13 1d2gB1 GLU 97 HB2 0.30 0.17 0.27 -0.04 2.09 2.78 1d2gB1 GLU 97 HB3 0.42 -0.03 -0.02 -0.04 1.99 2.31 1d2gB1 GLU 97 HG2 0.15 -0.01 0.06 -0.04 2.34 2.50 1d2gB1 GLU 97 HG3 0.19 -0.02 0.04 -0.04 2.34 2.51 1d2gB1 ARG 98 H 0.21 0.55 -0.08 -0.55 8.46 8.59 1d2gB1 ARG 98 HA 0.60 0.01 0.33 -0.75 4.34 4.53 1d2gB1 ARG 98 HB2 -0.10 -0.07 0.06 -0.04 1.90 1.75 1d2gB1 ARG 98 HB3 0.03 0.02 0.11 -0.04 1.80 1.92 1d2gB1 ARG 98 HG2 0.19 -0.05 -0.21 -0.04 1.67 1.56 1d2gB1 ARG 98 HG3 0.38 0.23 0.11 -0.04 1.67 2.35 1d2gB1 ARG 98 HD2 0.05 0.23 0.07 -0.04 3.22 3.54 1d2gB1 ARG 98 HD3 -0.35 -0.14 -0.04 -0.04 3.22 2.65 1d2gB1 TRP 99 H 0.32 0.46 -0.28 -0.55 7.97 7.91 1d2gB1 TRP 99 HA 0.04 0.06 0.46 -0.75 4.62 4.43 1d2gB1 TRP 99 HB2 0.00 0.02 0.09 -0.04 3.23 3.30 1d2gB1 TRP 99 HB3 0.01 0.09 0.12 -0.04 3.23 3.42 1d2gB1 TRP 99 HD1 0.00 0.00 -0.14 -0.04 7.22 7.05 1d2gB1 TRP 99 HE1 0.00 -0.04 -0.03 -0.04 10.20 10.09 1d2gB1 TRP 99 HE3 0.01 0.04 0.01 -0.04 7.59 7.61 1d2gB1 TRP 99 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.37 1d2gB1 TRP 99 HZ3 0.01 0.01 0.01 -0.04 7.13 7.12 1d2gB1 TRP 99 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.14 1d2gB1 ASN 100 H 0.17 0.45 -0.12 -0.55 8.53 8.47 1d2gB1 ASN 100 HA -0.06 0.01 0.46 -0.75 4.76 4.41 1d2gB1 ASN 100 HB2 0.04 0.13 0.21 -0.04 2.88 3.23 1d2gB1 ASN 100 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.67 1d2gB1 ASN 100 HD21 0.09 -0.08 -0.03 -0.04 7.03 6.97 1d2gB1 ASN 100 HD22 0.08 -0.03 -0.03 -0.04 7.74 7.72 1d2gB1 ARG 101 H -0.06 0.53 -0.16 -0.55 8.46 8.22 1d2gB1 ARG 101 HA -0.18 0.10 0.81 -0.75 4.34 4.31 1d2gB1 ARG 101 HB2 -0.77 0.06 0.12 -0.04 1.90 1.27 1d2gB1 ARG 101 HB3 -0.53 -0.09 0.18 -0.04 1.80 1.32 1d2gB1 ARG 101 HG2 -0.24 -0.03 -0.07 -0.04 1.67 1.28 1d2gB1 ARG 101 HG3 -0.18 0.15 0.07 -0.04 1.67 1.67 1d2gB1 ARG 101 HD2 -0.24 -0.04 -0.01 -0.04 3.22 2.88 1d2gB1 ARG 101 HD3 -0.64 0.04 -0.03 -0.04 3.22 2.54 1d2gB1 ARG 102 H -0.21 0.37 -0.68 -0.55 8.46 7.38 1d2gB1 ARG 102 HA 0.05 0.12 0.28 -0.75 4.34 4.04 1d2gB1 ARG 102 HB2 -0.16 -0.04 0.10 -0.04 1.90 1.76 1d2gB1 ARG 102 HB3 -0.42 0.18 0.22 -0.04 1.80 1.73 1d2gB1 ARG 102 HG2 -0.39 -0.05 -0.29 -0.04 1.67 0.90 1d2gB1 ARG 102 HG3 -0.31 -0.07 -0.16 -0.04 1.67 1.09 1d2gB1 ARG 102 HD2 -0.90 -0.10 -0.02 -0.04 3.22 2.16 1d2gB1 ARG 102 HD3 -1.83 -0.05 0.05 -0.04 3.22 1.34 1d2gB1 LYS 103 H -0.13 0.04 -0.57 -0.55 8.42 7.20 1d2gB1 LYS 103 HA -0.08 0.11 0.49 -0.75 4.32 4.09 1d2gB1 LYS 103 HB2 -0.09 -0.01 0.02 -0.04 1.87 1.75 1d2gB1 LYS 103 HB3 -0.06 -0.03 -0.00 -0.04 1.79 1.66 1d2gB1 LYS 103 HG2 -0.17 0.06 -0.01 -0.04 1.46 1.30 1d2gB1 LYS 103 HG3 -0.09 -0.03 0.01 -0.04 1.46 1.30 1d2gB1 LYS 103 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.57 1d2gB1 LYS 103 HD3 -0.15 0.06 -0.19 -0.04 1.68 1.37 1d2gB1 LYS 103 HE2 -0.17 0.02 -0.03 -0.04 2.99 2.77 1d2gB1 LYS 103 HE3 -0.08 -0.04 -0.01 -0.04 2.99 2.82 1d2gB1 GLU 104 H -0.02 0.32 -0.19 -0.55 8.60 8.16 1d2gB1 GLU 104 HA 0.03 0.10 0.60 -0.75 4.29 4.27 1d2gB1 GLU 104 HB2 0.12 0.13 0.21 -0.04 2.09 2.51 1d2gB1 GLU 104 HB3 0.16 -0.06 0.09 -0.04 1.99 2.13 1d2gB1 GLU 104 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1d2gB1 GLU 104 HG3 -0.07 -0.05 0.04 -0.04 2.34 2.21 1d2gB1 PRO 105 HA 0.06 0.12 0.38 -0.51 4.44 4.49 1d2gB1 PRO 105 HB2 0.03 0.02 0.04 -0.04 2.28 2.33 1d2gB1 PRO 105 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 1d2gB1 PRO 105 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 1d2gB1 PRO 105 HG3 0.02 0.09 0.12 -0.04 2.03 2.21 1d2gB1 PRO 105 HD2 0.04 0.03 0.24 -0.04 3.68 3.96 1d2gB1 PRO 105 HD3 0.02 0.29 0.38 -0.04 3.65 4.30 1d2gB1 ALA 106 H 0.11 0.10 -0.24 -0.55 8.40 7.83 1d2gB1 ALA 106 HA 0.02 0.11 0.47 -0.75 4.34 4.18 1d2gB1 ALA 106 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1d2gB1 PHE 107 H 0.38 0.25 -0.22 -0.55 8.34 8.20 1d2gB1 PHE 107 HA 0.25 0.03 0.52 -0.75 4.62 4.66 1d2gB1 PHE 107 HB2 0.08 0.32 0.15 -0.04 3.15 3.65 1d2gB1 PHE 107 HB3 0.20 0.02 -0.03 -0.04 3.06 3.20 1d2gB1 PHE 107 HD2 0.22 -0.04 -0.04 -0.04 7.28 7.38 1d2gB1 PHE 107 HE2 -0.03 -0.04 -0.07 -0.04 7.38 7.20 1d2gB1 PHE 107 HZ -0.10 -0.02 -0.05 -0.04 7.32 7.12 1d2gB1 ASP 108 H 0.17 0.20 -0.43 -0.55 8.40 7.79 1d2gB1 ASP 108 HA 0.13 0.09 0.60 -0.75 4.63 4.71 1d2gB1 ASP 108 HB2 0.07 0.18 0.03 -0.04 2.71 2.95 1d2gB1 ASP 108 HB3 0.08 0.09 0.11 -0.04 2.70 2.94 1d2gB1 LYS 109 H 0.11 0.27 -0.19 -0.55 8.42 8.06 1d2gB1 LYS 109 HA 0.10 0.08 0.58 -0.75 4.32 4.32 1d2gB1 LYS 109 HB2 0.06 0.10 0.16 -0.04 1.87 2.16 1d2gB1 LYS 109 HB3 0.07 -0.06 0.12 -0.04 1.79 1.88 1d2gB1 LYS 109 HG2 0.04 -0.06 0.03 -0.04 1.46 1.43 1d2gB1 LYS 109 HG3 0.06 -0.02 0.01 -0.04 1.46 1.46 1d2gB1 LYS 109 HD2 0.06 0.35 0.13 -0.04 1.69 2.19 1d2gB1 LYS 109 HD3 0.03 -0.08 -0.02 -0.04 1.68 1.57 1d2gB1 LYS 109 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.90 1d2gB1 LYS 109 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1d2gB1 TRP 110 H 0.28 0.09 -0.65 -0.55 7.97 7.14 1d2gB1 TRP 110 HA -0.01 0.07 0.56 -0.75 4.62 4.49 1d2gB1 TRP 110 HB2 -0.16 0.04 0.11 -0.04 3.23 3.19 1d2gB1 TRP 110 HB3 0.02 0.14 0.08 -0.04 3.23 3.42 1d2gB1 TRP 110 HD1 0.01 0.22 0.00 -0.04 7.22 7.41 1d2gB1 TRP 110 HE1 0.02 -0.14 -0.19 -0.04 10.20 9.86 1d2gB1 TRP 110 HE3 0.18 0.11 -0.02 -0.04 7.59 7.82 1d2gB1 TRP 110 HZ2 0.06 -0.15 -0.09 -0.04 7.44 7.21 1d2gB1 TRP 110 HZ3 0.29 -0.00 -0.09 -0.04 7.13 7.28 1d2gB1 TRP 110 HH2 0.12 -0.02 -0.02 -0.04 7.19 7.24 1d2gB1 VAL 111 H 0.38 0.50 0.35 -0.55 8.24 8.92 1d2gB1 VAL 111 HA -0.02 0.21 0.96 -0.75 4.13 4.53 1d2gB1 VAL 111 HB 0.15 -0.05 0.30 -0.04 2.12 2.48 1d2gB1 VAL 111 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.76 1d2gB1 VAL 111 HG23 0.10 0.07 -0.06 -0.04 0.95 1.02 1d2gB1 ILE 112 H -0.24 0.29 0.14 -0.55 8.25 7.89 1d2gB1 ILE 112 HA -0.17 0.30 1.03 -0.75 4.18 4.59 1d2gB1 ILE 112 HB -0.32 -0.00 0.08 -0.04 1.89 1.61 1d2gB1 ILE 112 HG12 -1.13 -0.07 -0.14 -0.04 1.49 0.11 1d2gB1 ILE 112 HG13 -1.27 -0.00 -0.32 -0.04 1.21 -0.42 1d2gB1 ILE 112 HG23 -0.18 -0.03 -0.10 -0.04 0.93 0.58 1d2gB1 ILE 112 HD13 -1.11 -0.01 -0.18 -0.04 0.88 -0.46 1d2gB1 GLU 113 H -0.03 0.66 0.43 -0.55 8.60 9.11 1d2gB1 GLU 113 HA -0.04 0.15 0.79 -0.75 4.29 4.44 1d2gB1 GLU 113 HB2 0.02 -0.02 -0.14 -0.04 2.09 1.91 1d2gB1 GLU 113 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 1d2gB1 GLU 113 HG2 -0.01 -0.02 -0.65 -0.04 2.34 1.62 1d2gB1 GLU 113 HG3 0.03 0.03 -0.12 -0.04 2.34 2.23 1d2gB1 GLU 114 H -0.02 0.22 0.19 -0.55 8.60 8.45 1d2gB1 GLU 114 HA -0.03 0.24 1.01 -0.75 4.29 4.76 1d2gB1 GLU 114 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1d2gB1 GLU 114 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.97 1d2gB1 GLU 114 HG2 -0.04 -0.02 -0.09 -0.04 2.34 2.15 1d2gB1 GLU 114 HG3 -0.03 -0.05 -0.05 -0.04 2.34 2.17 1d2gB1 ALA 115 H -0.04 0.52 0.15 -0.55 8.40 8.48 1d2gB1 ALA 115 HA -0.01 0.13 0.47 -0.75 4.34 4.18 1d2gB1 ALA 115 HB3 0.03 0.05 -0.22 -0.04 1.41 1.23 1d2gB1 ASN 116 H 0.00 0.28 0.04 -0.55 8.53 8.30 1d2gB1 ASN 116 HA -0.20 0.16 0.85 -0.75 4.76 4.81 1d2gB1 ASN 116 HB2 -0.04 0.11 -0.07 -0.04 2.88 2.84 1d2gB1 ASN 116 HB3 0.01 -0.11 -0.06 -0.04 2.79 2.58 1d2gB1 ASN 116 HD21 -0.08 0.03 0.03 -0.04 7.03 6.96 1d2gB1 ASN 116 HD22 -0.07 0.08 -0.01 -0.04 7.74 7.69 1d2gB1 TRP 117 H -0.12 0.19 0.16 -0.55 7.97 7.65 1d2gB1 TRP 117 HA 0.05 0.18 0.50 -0.75 4.62 4.59 1d2gB1 TRP 117 HB2 0.05 -0.04 0.16 -0.04 3.23 3.35 1d2gB1 TRP 117 HB3 0.11 0.06 0.09 -0.04 3.23 3.45 1d2gB1 TRP 117 HD1 0.06 0.02 -0.08 -0.04 7.22 7.18 1d2gB1 TRP 117 HE1 0.08 0.37 0.09 -0.04 10.20 10.70 1d2gB1 TRP 117 HE3 -0.09 -0.02 0.06 -0.04 7.59 7.50 1d2gB1 TRP 117 HZ2 0.13 -0.00 -0.04 -0.04 7.44 7.48 1d2gB1 TRP 117 HZ3 -0.27 0.03 0.13 -0.04 7.13 6.98 1d2gB1 TRP 117 HH2 0.07 0.21 -0.23 -0.04 7.19 7.20 1d2gB1 LEU 118 H 0.16 0.05 -0.06 -0.55 8.37 7.97 1d2gB1 LEU 118 HA 0.13 0.12 0.28 -0.75 4.35 4.13 1d2gB1 LEU 118 HB2 0.06 -0.05 0.03 -0.04 1.64 1.64 1d2gB1 LEU 118 HB3 0.06 0.08 0.01 -0.04 1.64 1.75 1d2gB1 LEU 118 HG 0.07 0.03 0.05 -0.04 1.64 1.74 1d2gB1 LEU 118 HD13 0.17 -0.02 -0.00 -0.04 0.93 1.04 1d2gB1 LEU 118 HD23 0.06 -0.01 0.04 -0.04 0.89 0.93 1d2gB1 THR 119 H 0.09 0.08 -0.73 -0.55 8.28 7.17 1d2gB1 THR 119 HA 0.05 0.24 0.74 -0.75 4.39 4.67 1d2gB1 THR 119 HB 0.03 0.02 0.10 -0.04 4.32 4.43 1d2gB1 THR 119 HG23 0.02 0.01 -0.18 -0.04 1.22 1.04 1d2gB1 LEU 120 H 0.12 0.29 -0.16 -0.55 8.37 8.08 1d2gB1 LEU 120 HA 0.09 -0.04 0.36 -0.75 4.35 4.01 1d2gB1 LEU 120 HB2 0.21 0.00 0.24 -0.04 1.64 2.05 1d2gB1 LEU 120 HB3 0.11 0.07 -0.05 -0.04 1.64 1.73 1d2gB1 LEU 120 HG 0.11 0.05 -0.12 -0.04 1.64 1.64 1d2gB1 LEU 120 HD13 0.18 -0.06 -0.21 -0.04 0.93 0.79 1d2gB1 LEU 120 HD23 0.17 0.02 -0.14 -0.04 0.89 0.89 1d2gB1 ASP 121 H 0.06 0.09 -0.26 -0.55 8.40 7.75 1d2gB1 ASP 121 HA 0.06 0.16 0.40 -0.75 4.63 4.50 1d2gB1 ASP 121 HB2 0.04 0.05 0.05 -0.04 2.71 2.81 1d2gB1 ASP 121 HB3 0.04 0.04 0.07 -0.04 2.70 2.81 1d2gB1 LYS 122 H 0.05 0.41 -0.31 -0.55 8.42 8.01 1d2gB1 LYS 122 HA 0.04 0.22 0.84 -0.75 4.32 4.66 1d2gB1 LYS 122 HB2 0.03 0.02 0.05 -0.04 1.87 1.93 1d2gB1 LYS 122 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 1d2gB1 LYS 122 HG2 0.03 -0.06 -0.10 -0.04 1.46 1.29 1d2gB1 LYS 122 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.40 1d2gB1 LYS 122 HD2 0.03 0.21 -0.17 -0.04 1.69 1.71 1d2gB1 LYS 122 HD3 0.03 -0.02 -0.15 -0.04 1.68 1.50 1d2gB1 LYS 122 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1d2gB1 LYS 122 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1d2gB1 ASP 123 H 0.05 0.28 -0.09 -0.55 8.40 8.09 1d2gB1 ASP 123 HA 0.03 0.16 0.85 -0.75 4.63 4.91 1d2gB1 ASP 123 HB2 0.05 -0.02 0.06 -0.04 2.71 2.75 1d2gB1 ASP 123 HB3 0.03 0.10 0.15 -0.04 2.70 2.94 1d2gB1 VAL 124 H 0.07 0.36 -0.05 -0.55 8.24 8.07 1d2gB1 VAL 124 HA 0.08 0.23 0.85 -0.75 4.13 4.53 1d2gB1 VAL 124 HB 0.11 0.02 -0.04 -0.04 2.12 2.17 1d2gB1 VAL 124 HG13 0.16 0.01 -0.25 -0.04 0.97 0.85 1d2gB1 VAL 124 HG23 0.07 -0.03 -0.29 -0.04 0.95 0.66 1d2gB1 PRO 125 HA 0.06 0.08 0.55 -0.51 4.44 4.63 1d2gB1 PRO 125 HB2 0.04 -0.01 0.07 -0.04 2.28 2.34 1d2gB1 PRO 125 HB3 0.04 0.03 0.06 -0.04 2.02 2.10 1d2gB1 PRO 125 HG2 0.08 0.04 0.09 -0.04 2.03 2.19 1d2gB1 PRO 125 HG3 0.05 0.03 0.04 -0.04 2.03 2.12 1d2gB1 PRO 125 HD2 0.11 0.08 0.10 -0.04 3.68 3.93 1d2gB1 PRO 125 HD3 0.07 0.17 0.04 -0.04 3.65 3.89 1d2gB1 ALA 126 H 0.09 0.29 0.21 -0.55 8.40 8.44 1d2gB1 ALA 126 HA 0.25 0.03 0.23 -0.75 4.34 4.10 1d2gB1 ALA 126 HB3 0.10 0.03 0.01 -0.04 1.41 1.50 1d2gB1 GLY 127 H 0.02 0.02 -0.31 -0.55 8.43 7.62 1d2gB1 GLY 127 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.74 1d2gB1 GLY 127 HA3 -0.07 0.10 0.56 -0.51 4.01 4.09 1d2gB1 ASP 128 H -0.09 0.23 0.23 -0.55 8.40 8.23 1d2gB1 ASP 128 HA -0.00 0.17 0.83 -0.75 4.63 4.88 1d2gB1 ASP 128 HB2 -0.03 -0.07 0.06 -0.04 2.71 2.63 1d2gB1 ASP 128 HB3 -0.01 0.04 0.11 -0.04 2.70 2.79 1d2gB1 GLY 129 H -0.08 0.38 -0.05 -0.55 8.43 8.13 1d2gB1 GLY 129 HA2 0.11 0.18 0.19 -0.51 4.01 3.97 1d2gB1 GLY 129 HA3 0.05 0.13 0.70 -0.51 4.01 4.38 1d2gB1 PHE 130 H 0.29 0.56 0.42 -0.55 8.34 9.06 1d2gB1 PHE 130 HA 0.05 0.12 0.94 -0.75 4.62 4.98 1d2gB1 PHE 130 HB2 0.05 0.04 0.02 -0.04 3.15 3.22 1d2gB1 PHE 130 HB3 0.04 -0.03 -0.05 -0.04 3.06 2.99 1d2gB1 PHE 130 HD2 0.05 0.08 -0.20 -0.04 7.28 7.17 1d2gB1 PHE 130 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.27 1d2gB1 PHE 130 HZ 0.06 -0.01 -0.12 -0.04 7.32 7.22 1d2gB1 ASP 131 H 0.14 0.19 0.33 -0.55 8.40 8.50 1d2gB1 ASP 131 HA 0.08 0.10 0.45 -0.75 4.63 4.51 1d2gB1 ASP 131 HB2 0.09 0.00 0.24 -0.04 2.71 3.00 1d2gB1 ASP 131 HB3 0.05 0.08 0.13 -0.04 2.70 2.92 1d2gB1 ALA 132 H 0.13 0.36 0.04 -0.55 8.40 8.39 1d2gB1 ALA 132 HA 0.03 0.33 0.91 -0.75 4.34 4.86 1d2gB1 ALA 132 HB3 -0.06 -0.01 -0.12 -0.04 1.41 1.18 1d2gB1 VAL 133 H 0.03 0.67 0.31 -0.55 8.24 8.70 1d2gB1 VAL 133 HA -0.06 0.18 1.04 -0.75 4.13 4.54 1d2gB1 VAL 133 HB 0.03 -0.05 0.19 -0.04 2.12 2.24 1d2gB1 VAL 133 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.83 1d2gB1 VAL 133 HG23 0.04 0.05 -0.16 -0.04 0.95 0.84 1d2gB1 ILE 134 H -0.01 0.67 0.39 -0.55 8.25 8.76 1d2gB1 ILE 134 HA 0.04 0.32 1.20 -0.75 4.18 4.99 1d2gB1 ILE 134 HB 0.07 -0.11 0.04 -0.04 1.89 1.84 1d2gB1 ILE 134 HG12 -0.02 0.13 -0.13 -0.04 1.49 1.44 1d2gB1 ILE 134 HG13 0.04 -0.17 0.13 -0.04 1.21 1.16 1d2gB1 ILE 134 HG23 -0.03 0.02 -0.21 -0.04 0.93 0.67 1d2gB1 ILE 134 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 1d2gB1 CYS 135 H 0.08 0.62 0.18 -0.55 8.50 8.83 1d2gB1 CYS 135 HA 0.13 0.04 0.63 -0.75 4.58 4.62 1d2gB1 CYS 135 HB2 -0.00 0.11 -0.25 -0.04 2.97 2.79 1d2gB1 CYS 135 HB3 0.01 -0.03 0.21 -0.04 2.97 3.12 1d2gB1 LEU 136 H 0.06 0.16 0.04 -0.55 8.37 8.09 1d2gB1 LEU 136 HA -0.01 0.10 0.81 -0.75 4.35 4.49 1d2gB1 LEU 136 HB2 -0.08 0.04 0.01 -0.04 1.64 1.57 1d2gB1 LEU 136 HB3 -0.56 -0.06 0.06 -0.04 1.64 1.04 1d2gB1 LEU 136 HG 0.27 0.05 -0.06 -0.04 1.64 1.86 1d2gB1 LEU 136 HD13 0.22 0.01 -0.24 -0.04 0.93 0.88 1d2gB1 LEU 136 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.97 1d2gB1 GLY 137 H -0.49 0.16 0.10 -0.55 8.43 7.66 1d2gB1 GLY 137 HA2 -0.21 0.02 0.26 -0.51 4.01 3.58 1d2gB1 GLY 137 HA3 -0.04 0.21 0.57 -0.51 4.01 4.24 1d2gB1 ASN 138 H 0.11 0.06 -0.16 -0.55 8.53 7.98 1d2gB1 ASN 138 HA 0.19 0.07 0.20 -0.75 4.76 4.46 1d2gB1 ASN 138 HB2 0.35 -0.06 -0.15 -0.04 2.88 2.98 1d2gB1 ASN 138 HB3 0.28 0.33 0.09 -0.04 2.79 3.45 1d2gB1 ASN 138 HD21 0.11 0.04 0.03 -0.04 7.03 7.16 1d2gB1 ASN 138 HD22 0.08 0.09 0.03 -0.04 7.74 7.89 1d2gB1 SER 139 H 0.12 0.12 -0.39 -0.55 8.46 7.77 1d2gB1 SER 139 HA -0.49 0.19 0.48 -0.75 4.49 3.92 1d2gB1 SER 139 HB2 0.25 0.02 -0.06 -0.04 3.95 4.12 1d2gB1 SER 139 HB3 0.42 -0.02 -0.00 -0.04 3.93 4.29 1d2gB1 PHE 140 H 0.23 0.14 -0.06 -0.55 8.34 8.10 1d2gB1 PHE 140 HA 0.02 0.11 0.53 -0.75 4.62 4.51 1d2gB1 PHE 140 HB2 -0.18 0.03 0.13 -0.04 3.15 3.08 1d2gB1 PHE 140 HB3 -0.06 0.06 0.06 -0.04 3.06 3.08 1d2gB1 PHE 140 HD2 -0.69 -0.00 -0.07 -0.04 7.28 6.47 1d2gB1 PHE 140 HE2 -0.35 -0.03 -0.05 -0.04 7.38 6.91 1d2gB1 PHE 140 HZ -0.13 0.15 0.11 -0.04 7.32 7.41 1d2gB1 ALA 141 H 0.20 0.11 -0.41 -0.55 8.40 7.75 1d2gB1 ALA 141 HA 0.31 0.15 0.46 -0.75 4.34 4.51 1d2gB1 ALA 141 HB3 0.42 0.04 0.15 -0.04 1.41 1.97 1d2gB1 HIS 142 H 0.12 0.30 -0.67 -0.55 8.41 7.61 1d2gB1 HIS 142 HA 0.01 0.20 0.61 -0.75 4.63 4.69 1d2gB1 HIS 142 HB2 0.13 0.07 0.11 -0.04 3.26 3.54 1d2gB1 HIS 142 HB3 0.00 -0.07 0.07 -0.04 3.20 3.17 1d2gB1 HIS 142 HD2 -0.12 0.09 -0.03 -0.04 6.97 6.86 1d2gB1 HIS 142 HE1 0.23 -0.05 -0.01 -0.04 7.75 7.88 1d2gB1 LEU 143 H 0.10 0.28 -0.14 -0.55 8.37 8.06 1d2gB1 LEU 143 HA 0.06 0.05 0.53 -0.75 4.35 4.23 1d2gB1 LEU 143 HB2 0.16 -0.08 0.14 -0.04 1.64 1.82 1d2gB1 LEU 143 HB3 -0.32 0.12 0.21 -0.04 1.64 1.61 1d2gB1 LEU 143 HG 0.14 0.18 -0.19 -0.04 1.64 1.72 1d2gB1 LEU 143 HD13 0.08 -0.03 0.03 -0.04 0.93 0.98 1d2gB1 LEU 143 HD23 0.07 -0.04 -0.08 -0.04 0.89 0.80 1d2gB1 PRO 144 HA 0.12 0.15 0.43 -0.51 4.44 4.63 1d2gB1 PRO 144 HB2 0.02 -0.03 -0.04 -0.04 2.28 2.19 1d2gB1 PRO 144 HB3 0.02 0.09 0.03 -0.04 2.02 2.11 1d2gB1 PRO 144 HG2 0.02 -0.09 -0.04 -0.04 2.03 1.89 1d2gB1 PRO 144 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1d2gB1 PRO 144 HD2 0.03 -0.03 0.23 -0.04 3.68 3.87 1d2gB1 PRO 144 HD3 0.03 0.42 0.34 -0.04 3.65 4.40 1d2gB1 ASP 145 H -0.03 0.30 0.03 -0.55 8.40 8.15 1d2gB1 ASP 145 HA -0.23 0.06 0.85 -0.75 4.63 4.56 1d2gB1 ASP 145 HB2 -0.74 0.05 -0.07 -0.04 2.71 1.91 1d2gB1 ASP 145 HB3 0.06 0.12 0.15 -0.04 2.70 2.99 1d2gB1 SER 146 H -0.01 0.17 -0.04 -0.55 8.46 8.04 1d2gB1 SER 146 HA 0.07 0.18 0.55 -0.75 4.49 4.54 1d2gB1 SER 146 HB2 0.01 -0.05 0.10 -0.04 3.95 3.96 1d2gB1 SER 146 HB3 0.02 0.07 0.02 -0.04 3.93 3.99 1d2gB1 LYS 147 H -0.02 0.01 0.02 -0.55 8.42 7.88 1d2gB1 LYS 147 HA -0.01 0.19 0.46 -0.75 4.32 4.21 1d2gB1 LYS 147 HB2 -0.03 -0.09 0.17 -0.04 1.87 1.88 1d2gB1 LYS 147 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.86 1d2gB1 LYS 147 HG2 -0.01 0.08 0.07 -0.04 1.46 1.56 1d2gB1 LYS 147 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1d2gB1 LYS 147 HD2 -0.01 0.05 0.03 -0.04 1.69 1.72 1d2gB1 LYS 147 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.61 1d2gB1 LYS 147 HE2 -0.01 0.01 0.11 -0.04 2.99 3.05 1d2gB1 LYS 147 HE3 -0.01 0.05 0.04 -0.04 2.99 3.04 1d2gB1 GLY 148 H 0.02 0.15 -0.76 -0.55 8.43 7.29 1d2gB1 GLY 148 HA2 -0.01 0.08 0.27 -0.51 4.01 3.83 1d2gB1 GLY 148 HA3 -0.03 0.16 0.51 -0.51 4.01 4.14 1d2gB1 ASP 149 H -0.03 0.30 -0.68 -0.55 8.40 7.44 1d2gB1 ASP 149 HA -0.02 0.19 0.70 -0.75 4.63 4.75 1d2gB1 ASP 149 HB2 -0.02 -0.00 -0.01 -0.04 2.71 2.64 1d2gB1 ASP 149 HB3 -0.02 0.11 0.04 -0.04 2.70 2.79 1d2gB1 GLN 150 H -0.06 0.26 0.03 -0.55 8.47 8.16 1d2gB1 GLN 150 HA -0.42 0.06 0.36 -0.75 4.36 3.61 1d2gB1 GLN 150 HB2 -0.02 0.06 0.10 -0.04 2.15 2.25 1d2gB1 GLN 150 HB3 -0.09 -0.03 0.14 -0.04 2.02 2.00 1d2gB1 GLN 150 HG2 -0.32 0.04 -0.06 -0.04 2.40 2.02 1d2gB1 GLN 150 HG3 -0.03 0.05 0.04 -0.04 2.39 2.40 1d2gB1 GLN 150 HE21 0.22 -0.03 -0.02 -0.04 6.97 7.09 1d2gB1 GLN 150 HE22 0.15 0.05 -0.00 -0.04 7.69 7.85 1d2gB1 SER 151 H -0.08 0.66 -0.71 -0.55 8.46 7.79 1d2gB1 SER 151 HA -0.01 0.11 0.30 -0.75 4.49 4.15 1d2gB1 SER 151 HB2 -0.01 0.05 -0.06 -0.04 3.95 3.90 1d2gB1 SER 151 HB3 -0.01 0.07 0.02 -0.04 3.93 3.97 1d2gB1 GLU 152 H -0.06 0.15 -0.02 -0.55 8.60 8.13 1d2gB1 GLU 152 HA 0.06 0.11 0.47 -0.75 4.29 4.17 1d2gB1 GLU 152 HB2 -0.01 0.00 0.12 -0.04 2.09 2.16 1d2gB1 GLU 152 HB3 0.09 0.06 0.02 -0.04 1.99 2.11 1d2gB1 GLU 152 HG2 0.03 0.06 0.06 -0.04 2.34 2.45 1d2gB1 GLU 152 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 1d2gB1 HIS 153 H -0.00 0.04 -0.40 -0.55 8.41 7.50 1d2gB1 HIS 153 HA 0.16 0.06 0.37 -0.75 4.63 4.46 1d2gB1 HIS 153 HB2 0.03 0.22 0.12 -0.04 3.26 3.59 1d2gB1 HIS 153 HB3 0.21 -0.00 -0.02 -0.04 3.20 3.34 1d2gB1 HIS 153 HD2 -0.06 -0.13 -0.18 -0.04 6.97 6.56 1d2gB1 HIS 153 HE1 -1.98 0.01 -0.12 -0.04 7.75 5.61 1d2gB1 ARG 154 H 0.10 0.38 -0.25 -0.55 8.46 8.14 1d2gB1 ARG 154 HA 0.02 0.06 0.42 -0.75 4.34 4.08 1d2gB1 ARG 154 HB2 0.02 0.09 0.11 -0.04 1.90 2.08 1d2gB1 ARG 154 HB3 -0.00 0.03 -0.02 -0.04 1.80 1.76 1d2gB1 ARG 154 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.56 1d2gB1 ARG 154 HG3 0.03 0.26 -0.00 -0.04 1.67 1.92 1d2gB1 ARG 154 HD2 0.00 -0.06 -0.12 -0.04 3.22 3.00 1d2gB1 ARG 154 HD3 -0.00 0.05 -0.06 -0.04 3.22 3.17 1d2gB1 LEU 155 H 0.07 0.52 -0.03 -0.55 8.37 8.39 1d2gB1 LEU 155 HA 0.03 0.09 0.46 -0.75 4.35 4.17 1d2gB1 LEU 155 HB2 0.04 0.01 0.12 -0.04 1.64 1.77 1d2gB1 LEU 155 HB3 0.07 -0.02 0.21 -0.04 1.64 1.86 1d2gB1 LEU 155 HG 0.08 -0.04 -0.19 -0.04 1.64 1.45 1d2gB1 LEU 155 HD13 0.03 0.01 0.06 -0.04 0.93 1.00 1d2gB1 LEU 155 HD23 0.05 0.02 0.06 -0.04 0.89 0.97 1d2gB1 ALA 156 H 0.15 0.54 -0.16 -0.55 8.40 8.38 1d2gB1 ALA 156 HA 0.18 0.13 0.26 -0.75 4.34 4.16 1d2gB1 ALA 156 HB3 0.32 -0.00 0.05 -0.04 1.41 1.74 1d2gB1 LEU 157 H 0.08 0.49 -0.16 -0.55 8.37 8.24 1d2gB1 LEU 157 HA -0.26 -0.03 0.38 -0.75 4.35 3.69 1d2gB1 LEU 157 HB2 -0.09 0.25 0.20 -0.04 1.64 1.96 1d2gB1 LEU 157 HB3 -0.19 0.07 -0.09 -0.04 1.64 1.38 1d2gB1 LEU 157 HG -0.44 -0.01 -0.11 -0.04 1.64 1.05 1d2gB1 LEU 157 HD13 -0.96 -0.02 -0.02 -0.04 0.93 -0.11 1d2gB1 LEU 157 HD23 -0.39 0.01 -0.15 -0.04 0.89 0.31 1d2gB1 LYS 158 H -0.05 0.48 -0.31 -0.55 8.42 7.98 1d2gB1 LYS 158 HA -0.18 0.12 0.52 -0.75 4.32 4.03 1d2gB1 LYS 158 HB2 -0.07 -0.01 0.12 -0.04 1.87 1.87 1d2gB1 LYS 158 HB3 -0.03 0.09 0.21 -0.04 1.79 2.02 1d2gB1 LYS 158 HG2 -0.03 -0.01 -0.33 -0.04 1.46 1.05 1d2gB1 LYS 158 HG3 -0.06 0.04 -0.00 -0.04 1.46 1.39 1d2gB1 LYS 158 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 1d2gB1 LYS 158 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 1d2gB1 LYS 158 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 1d2gB1 LYS 158 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 1d2gB1 ASN 159 H -0.01 0.45 -0.12 -0.55 8.53 8.31 1d2gB1 ASN 159 HA 0.00 0.03 0.42 -0.75 4.76 4.46 1d2gB1 ASN 159 HB2 0.08 0.11 0.30 -0.04 2.88 3.33 1d2gB1 ASN 159 HB3 0.08 -0.17 0.06 -0.04 2.79 2.72 1d2gB1 ASN 159 HD21 0.06 0.05 -0.18 -0.04 7.03 6.93 1d2gB1 ASN 159 HD22 0.11 0.56 0.17 -0.04 7.74 8.55 1d2gB1 ILE 160 H -0.06 0.61 -0.07 -0.55 8.25 8.18 1d2gB1 ILE 160 HA -0.02 0.00 0.37 -0.75 4.18 3.78 1d2gB1 ILE 160 HB -0.20 0.09 0.10 -0.04 1.89 1.83 1d2gB1 ILE 160 HG12 -0.13 -0.06 0.01 -0.04 1.49 1.26 1d2gB1 ILE 160 HG13 -0.13 0.23 0.11 -0.04 1.21 1.38 1d2gB1 ILE 160 HG23 -0.12 -0.02 -0.18 -0.04 0.93 0.58 1d2gB1 ILE 160 HD13 -0.81 -0.05 -0.07 -0.04 0.88 -0.10 1d2gB1 ALA 161 H -0.22 0.47 -0.24 -0.55 8.40 7.87 1d2gB1 ALA 161 HA -0.24 -0.04 0.34 -0.75 4.34 3.64 1d2gB1 ALA 161 HB3 -0.84 0.03 0.03 -0.04 1.41 0.59 1d2gB1 SER 162 H -0.11 0.42 -0.31 -0.55 8.46 7.91 1d2gB1 SER 162 HA -0.03 0.07 0.37 -0.75 4.49 4.16 1d2gB1 SER 162 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.95 1d2gB1 SER 162 HB3 -0.04 0.14 0.16 -0.04 3.93 4.15 1d2gB1 MET 163 H 0.02 0.39 -0.63 -0.55 8.47 7.70 1d2gB1 MET 163 HA 0.16 0.07 0.55 -0.75 4.52 4.54 1d2gB1 MET 163 HB2 0.04 0.12 0.04 -0.04 2.15 2.32 1d2gB1 MET 163 HB3 0.15 -0.10 0.04 -0.04 2.03 2.08 1d2gB1 MET 163 HG2 0.05 0.23 -0.03 -0.04 2.63 2.84 1d2gB1 MET 163 HG3 0.03 -0.15 -0.05 -0.04 2.56 2.35 1d2gB1 MET 163 HE3 0.08 0.01 -0.18 -0.04 2.10 1.96 1d2gB1 VAL 164 H 0.09 0.45 -0.19 -0.55 8.24 8.03 1d2gB1 VAL 164 HA 0.17 0.08 0.66 -0.75 4.13 4.28 1d2gB1 VAL 164 HB 0.22 0.04 0.02 -0.04 2.12 2.36 1d2gB1 VAL 164 HG13 0.13 0.08 -0.21 -0.04 0.97 0.93 1d2gB1 VAL 164 HG23 0.16 -0.02 -0.01 -0.04 0.95 1.03 1d2gB1 ARG 165 H 0.12 0.26 0.16 -0.55 8.46 8.44 1d2gB1 ARG 165 HA 0.07 0.20 0.60 -0.75 4.34 4.44 1d2gB1 ARG 165 HB2 0.04 0.07 0.09 -0.04 1.90 2.05 1d2gB1 ARG 165 HB3 0.04 0.04 0.13 -0.04 1.80 1.97 1d2gB1 ARG 165 HG2 0.07 -0.15 -0.60 -0.04 1.67 0.95 1d2gB1 ARG 165 HG3 0.07 -0.07 -0.12 -0.04 1.67 1.51 1d2gB1 ARG 165 HD2 0.04 0.14 -0.12 -0.04 3.22 3.24 1d2gB1 ARG 165 HD3 0.03 -0.05 -0.15 -0.04 3.22 3.01 1d2gB1 PRO 166 HA 0.07 -0.02 0.37 -0.51 4.44 4.35 1d2gB1 PRO 166 HB2 0.04 -0.04 0.06 -0.04 2.28 2.29 1d2gB1 PRO 166 HB3 0.04 0.16 0.06 -0.04 2.02 2.24 1d2gB1 PRO 166 HG2 0.04 -0.03 0.10 -0.04 2.03 2.09 1d2gB1 PRO 166 HG3 0.05 0.08 0.08 -0.04 2.03 2.20 1d2gB1 PRO 166 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 1d2gB1 PRO 166 HD3 0.05 0.18 0.24 -0.04 3.65 4.08 1d2gB1 GLY 167 H 0.04 0.83 0.31 -0.55 8.43 9.06 1d2gB1 GLY 167 HA2 0.03 -0.04 0.38 -0.51 4.01 3.87 1d2gB1 GLY 167 HA3 0.04 0.04 0.65 -0.51 4.01 4.23 1d2gB1 GLY 168 H 0.06 0.41 -0.29 -0.55 8.43 8.07 1d2gB1 GLY 168 HA2 0.05 0.10 0.56 -0.51 4.01 4.22 1d2gB1 GLY 168 HA3 0.07 0.07 0.38 -0.51 4.01 4.03 1d2gB1 LEU 169 H 0.03 0.72 0.50 -0.55 8.37 9.08 1d2gB1 LEU 169 HA -0.04 0.31 1.10 -0.75 4.35 4.97 1d2gB1 LEU 169 HB2 -0.08 0.13 0.17 -0.04 1.64 1.82 1d2gB1 LEU 169 HB3 -0.08 -0.19 -0.00 -0.04 1.64 1.33 1d2gB1 LEU 169 HG -0.17 -0.07 -0.03 -0.04 1.64 1.33 1d2gB1 LEU 169 HD13 -0.22 0.05 -0.08 -0.04 0.93 0.64 1d2gB1 LEU 169 HD23 -0.41 -0.02 -0.10 -0.04 0.89 0.31 1d2gB1 LEU 170 H -0.02 0.57 0.31 -0.55 8.37 8.69 1d2gB1 LEU 170 HA 0.06 0.22 0.94 -0.75 4.35 4.81 1d2gB1 LEU 170 HB2 0.25 0.10 -0.03 -0.04 1.64 1.92 1d2gB1 LEU 170 HB3 0.15 -0.07 0.15 -0.04 1.64 1.83 1d2gB1 LEU 170 HG 0.09 -0.08 -0.30 -0.04 1.64 1.31 1d2gB1 LEU 170 HD13 0.02 0.05 -0.13 -0.04 0.93 0.83 1d2gB1 LEU 170 HD23 0.19 -0.01 -0.09 -0.04 0.89 0.94 1d2gB1 VAL 171 H 0.04 0.63 0.24 -0.55 8.24 8.60 1d2gB1 VAL 171 HA 0.12 0.30 1.04 -0.75 4.13 4.84 1d2gB1 VAL 171 HB 0.11 -0.14 0.19 -0.04 2.12 2.24 1d2gB1 VAL 171 HG13 0.43 -0.01 -0.13 -0.04 0.97 1.22 1d2gB1 VAL 171 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.78 1d2gB1 ILE 172 H 0.14 0.78 0.27 -0.55 8.25 8.89 1d2gB1 ILE 172 HA 0.09 0.13 0.97 -0.75 4.18 4.61 1d2gB1 ILE 172 HB 0.01 0.02 -0.11 -0.04 1.89 1.77 1d2gB1 ILE 172 HG12 0.09 0.02 -0.07 -0.04 1.49 1.49 1d2gB1 ILE 172 HG13 0.02 0.06 0.24 -0.04 1.21 1.47 1d2gB1 ILE 172 HG23 0.15 0.03 -0.03 -0.04 0.93 1.03 1d2gB1 ILE 172 HD13 -0.32 -0.01 -0.02 -0.04 0.88 0.48 1d2gB1 ASP 173 H 0.08 0.34 0.33 -0.55 8.40 8.60 1d2gB1 ASP 173 HA 0.08 0.27 1.17 -0.75 4.63 5.41 1d2gB1 ASP 173 HB2 0.03 0.28 0.19 -0.04 2.71 3.17 1d2gB1 ASP 173 HB3 0.09 -0.02 -0.10 -0.04 2.70 2.63 1d2gB1 HIS 174 H -0.13 0.72 0.40 -0.55 8.41 8.85 1d2gB1 HIS 174 HA 0.06 -0.07 0.61 -0.75 4.63 4.47 1d2gB1 HIS 174 HB2 0.06 0.01 0.17 -0.04 3.26 3.46 1d2gB1 HIS 174 HB3 -0.48 0.09 -0.14 -0.04 3.20 2.62 1d2gB1 HIS 174 HD2 -1.49 0.02 -0.24 -0.04 6.97 5.21 1d2gB1 HIS 174 HE1 -0.03 -0.16 -0.12 -0.04 7.75 7.40 1d2gB1 LYS 175 H 0.03 0.11 0.19 -0.55 8.42 8.20 1d2gB1 LYS 175 HA -0.56 0.15 0.71 -0.75 4.32 3.87 1d2gB1 LYS 175 HB2 -0.56 -0.04 0.13 -0.04 1.87 1.35 1d2gB1 LYS 175 HB3 -0.88 0.05 -0.11 -0.04 1.79 0.80 1d2gB1 LYS 175 HG2 -1.09 0.27 0.14 -0.04 1.46 0.74 1d2gB1 LYS 175 HG3 -0.71 -0.10 0.00 -0.04 1.46 0.61 1d2gB1 LYS 175 HD2 -0.37 -0.01 -0.05 -0.04 1.69 1.22 1d2gB1 LYS 175 HD3 -0.48 0.03 -0.04 -0.04 1.68 1.15 1d2gB1 LYS 175 HE2 -0.21 0.05 -0.07 -0.04 2.99 2.72 1d2gB1 LYS 175 HE3 -0.44 0.07 -0.03 -0.04 2.99 2.55 1d2gB1 ASN 176 H -0.48 0.63 0.13 -0.55 8.53 8.27 1d2gB1 ASN 176 HA 0.20 0.02 0.50 -0.75 4.76 4.73 1d2gB1 ASN 176 HB2 -0.59 0.10 -0.16 -0.04 2.88 2.18 1d2gB1 ASN 176 HB3 -0.32 0.07 0.25 -0.04 2.79 2.74 1d2gB1 ASN 176 HD21 -0.04 -0.07 0.00 -0.04 7.03 6.89 1d2gB1 ASN 176 HD22 -0.42 0.59 0.05 -0.04 7.74 7.91 1d2gB1 TYR 177 H 0.19 0.48 0.23 -0.55 8.29 8.63 1d2gB1 TYR 177 HA 0.02 0.10 0.47 -0.75 4.56 4.40 1d2gB1 TYR 177 HB2 0.06 0.37 -0.14 -0.04 3.06 3.30 1d2gB1 TYR 177 HB3 0.00 -0.02 -0.14 -0.04 2.98 2.78 1d2gB1 TYR 177 HD2 0.04 0.12 0.02 -0.04 7.15 7.29 1d2gB1 TYR 177 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1d2gB1 ASP 178 H 0.20 0.07 -0.21 -0.55 8.40 7.91 1d2gB1 ASP 178 HA 0.10 0.12 0.44 -0.75 4.63 4.53 1d2gB1 ASP 178 HB2 0.19 0.03 0.06 -0.04 2.71 2.95 1d2gB1 ASP 178 HB3 0.11 0.11 0.01 -0.04 2.70 2.89 1d2gB1 TYR 179 H 0.17 0.11 -0.22 -0.55 8.29 7.80 1d2gB1 TYR 179 HA -0.02 0.12 0.44 -0.75 4.56 4.36 1d2gB1 TYR 179 HB2 -0.07 -0.00 0.05 -0.04 3.06 3.00 1d2gB1 TYR 179 HB3 -0.11 0.11 0.11 -0.04 2.98 3.05 1d2gB1 TYR 179 HD2 -0.09 -0.00 -0.08 -0.04 7.15 6.94 1d2gB1 TYR 179 HE2 -0.07 0.03 -0.03 -0.04 6.85 6.74 1d2gB1 ILE 180 H 0.09 0.24 -0.14 -0.55 8.25 7.88 1d2gB1 ILE 180 HA -0.12 0.23 0.41 -0.75 4.18 3.95 1d2gB1 ILE 180 HB 0.10 -0.07 0.02 -0.04 1.89 1.90 1d2gB1 ILE 180 HG12 -0.00 0.11 -0.01 -0.04 1.49 1.54 1d2gB1 ILE 180 HG13 0.08 -0.00 0.07 -0.04 1.21 1.32 1d2gB1 ILE 180 HG23 0.03 -0.01 -0.41 -0.04 0.93 0.51 1d2gB1 ILE 180 HD13 -0.25 -0.02 -0.15 -0.04 0.88 0.42 1d2gB1 LEU 181 H 0.05 0.52 -0.32 -0.55 8.37 8.07 1d2gB1 LEU 181 HA -0.01 0.04 0.37 -0.75 4.35 3.99 1d2gB1 LEU 181 HB2 0.05 0.36 0.20 -0.04 1.64 2.20 1d2gB1 LEU 181 HB3 0.00 0.00 -0.06 -0.04 1.64 1.55 1d2gB1 LEU 181 HG -0.02 -0.01 -0.00 -0.04 1.64 1.57 1d2gB1 LEU 181 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 1d2gB1 LEU 181 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.74 1d2gB1 SER 182 H -0.06 0.34 -0.26 -0.55 8.46 7.93 1d2gB1 SER 182 HA -0.05 0.08 0.53 -0.75 4.49 4.30 1d2gB1 SER 182 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.91 1d2gB1 SER 182 HB3 -0.02 -0.00 0.12 -0.04 3.93 3.98 1d2gB1 THR 183 H -0.24 0.29 -0.26 -0.55 8.28 7.53 1d2gB1 THR 183 HA -0.19 0.11 0.70 -0.75 4.39 4.25 1d2gB1 THR 183 HB -0.63 0.18 0.20 -0.04 4.32 4.03 1d2gB1 THR 183 HG23 -0.26 -0.06 -0.10 -0.04 1.22 0.76 1d2gB1 GLY 184 H -0.12 0.61 -0.04 -0.55 8.43 8.33 1d2gB1 GLY 184 HA2 -0.06 -0.01 0.28 -0.51 4.01 3.71 1d2gB1 GLY 184 HA3 -0.07 0.07 0.47 -0.51 4.01 3.98 1d2gB1 CYS 185 H -0.13 0.15 -0.18 -0.55 8.50 7.79 1d2gB1 CYS 185 HA -0.05 0.11 0.79 -0.75 4.58 4.67 1d2gB1 CYS 185 HB2 -0.06 -0.00 -0.12 -0.04 2.97 2.74 1d2gB1 CYS 185 HB3 -0.03 -0.01 -0.13 -0.04 2.97 2.75 1d2gB1 ALA 186 H -0.05 0.21 -0.02 -0.55 8.40 8.00 1d2gB1 ALA 186 HA -0.02 0.17 0.80 -0.75 4.34 4.55 1d2gB1 ALA 186 HB3 -0.08 -0.01 -0.06 -0.04 1.41 1.22 1d2gB1 PRO 187 HA -0.00 0.11 0.40 -0.51 4.44 4.43 1d2gB1 PRO 187 HB2 -0.05 -0.03 -0.04 -0.04 2.28 2.11 1d2gB1 PRO 187 HB3 -0.01 0.08 0.03 -0.04 2.02 2.08 1d2gB1 PRO 187 HG2 -0.04 0.01 0.02 -0.04 2.03 1.98 1d2gB1 PRO 187 HG3 0.11 0.06 -0.02 -0.04 2.03 2.14 1d2gB1 PRO 187 HD2 -0.02 0.02 0.14 -0.04 3.68 3.78 1d2gB1 PRO 187 HD3 0.13 0.34 0.05 -0.04 3.65 4.14 1d2gB1 PRO 188 HA 0.05 0.01 0.56 -0.51 4.44 4.54 1d2gB1 PRO 188 HB2 0.06 0.08 -0.03 -0.04 2.28 2.35 1d2gB1 PRO 188 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.94 1d2gB1 PRO 188 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 1d2gB1 PRO 188 HG3 0.01 -0.01 0.15 -0.04 2.03 2.14 1d2gB1 PRO 188 HD2 0.00 0.09 0.20 -0.04 3.68 3.94 1d2gB1 PRO 188 HD3 -0.01 0.16 0.23 -0.04 3.65 3.98 1d2gB1 GLY 189 H 0.12 0.07 0.12 -0.55 8.43 8.20 1d2gB1 GLY 189 HA2 0.10 -0.07 0.40 -0.51 4.01 3.93 1d2gB1 GLY 189 HA3 0.07 0.14 0.41 -0.51 4.01 4.12 1d2gB1 LYS 190 H 0.07 0.02 -0.06 -0.55 8.42 7.89 1d2gB1 LYS 190 HA 0.01 0.28 0.78 -0.75 4.32 4.63 1d2gB1 LYS 190 HB2 -0.04 0.06 -0.12 -0.04 1.87 1.73 1d2gB1 LYS 190 HB3 -0.07 -0.11 0.03 -0.04 1.79 1.60 1d2gB1 LYS 190 HG2 -0.03 0.11 -0.39 -0.04 1.46 1.11 1d2gB1 LYS 190 HG3 -0.10 -0.05 -0.07 -0.04 1.46 1.20 1d2gB1 LYS 190 HD2 -0.02 0.02 0.12 -0.04 1.69 1.78 1d2gB1 LYS 190 HD3 -0.02 0.11 -0.07 -0.04 1.68 1.66 1d2gB1 LYS 190 HE2 -0.10 -0.03 -0.01 -0.04 2.99 2.81 1d2gB1 LYS 190 HE3 -0.06 -0.08 0.02 -0.04 2.99 2.84 1d2gB1 ASN 191 H 0.11 -0.00 -0.01 -0.55 8.53 8.08 1d2gB1 ASN 191 HA 0.27 -0.05 0.34 -0.75 4.76 4.57 1d2gB1 ASN 191 HB2 0.17 0.01 0.14 -0.04 2.88 3.15 1d2gB1 ASN 191 HB3 0.11 0.30 0.08 -0.04 2.79 3.24 1d2gB1 ASN 191 HD21 0.26 0.00 -0.03 -0.04 7.03 7.23 1d2gB1 ASN 191 HD22 0.18 0.14 0.01 -0.04 7.74 8.03 1d2gB1 ILE 192 H -0.37 0.07 0.16 -0.55 8.25 7.57 1d2gB1 ILE 192 HA -0.15 0.21 0.50 -0.75 4.18 3.99 1d2gB1 ILE 192 HB -0.61 -0.01 0.01 -0.04 1.89 1.23 1d2gB1 ILE 192 HG12 -1.30 -0.02 0.04 -0.04 1.49 0.16 1d2gB1 ILE 192 HG13 -1.91 -0.05 -0.11 -0.04 1.21 -0.91 1d2gB1 ILE 192 HG23 -0.28 0.03 0.03 -0.04 0.93 0.67 1d2gB1 ILE 192 HD13 -1.69 0.00 -0.12 -0.04 0.88 -0.96 1d2gB1 TYR 193 H -0.30 -0.05 -0.19 -0.55 8.29 7.19 1d2gB1 TYR 193 HA -0.38 0.11 0.64 -0.75 4.56 4.17 1d2gB1 TYR 193 HB2 -0.29 0.00 -0.00 -0.04 3.06 2.73 1d2gB1 TYR 193 HB3 -0.93 0.05 -0.09 -0.04 2.98 1.97 1d2gB1 TYR 193 HD2 -1.27 0.04 -0.04 -0.04 7.15 5.84 1d2gB1 TYR 193 HE2 -0.56 0.05 -0.07 -0.04 6.85 6.23 1d2gB1 TYR 194 H 0.09 0.08 -0.17 -0.55 8.29 7.74 1d2gB1 TYR 194 HA 0.08 0.35 0.72 -0.75 4.56 4.96 1d2gB1 TYR 194 HB2 0.02 -0.05 -0.11 -0.04 3.06 2.88 1d2gB1 TYR 194 HB3 0.02 0.03 -0.28 -0.04 2.98 2.71 1d2gB1 TYR 194 HD2 0.04 -0.07 -0.87 -0.04 7.15 6.21 1d2gB1 TYR 194 HE2 0.03 0.04 -0.19 -0.04 6.85 6.69 1d2gB1 LYS 195 H 0.11 0.37 0.02 -0.55 8.42 8.37 1d2gB1 LYS 195 HA 0.07 0.06 0.48 -0.75 4.32 4.16 1d2gB1 LYS 195 HB2 0.05 -0.04 0.05 -0.04 1.87 1.88 1d2gB1 LYS 195 HB3 0.06 0.02 0.14 -0.04 1.79 1.97 1d2gB1 LYS 195 HG2 0.04 -0.02 -0.14 -0.04 1.46 1.30 1d2gB1 LYS 195 HG3 0.05 0.12 -0.16 -0.04 1.46 1.42 1d2gB1 LYS 195 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1d2gB1 LYS 195 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.60 1d2gB1 LYS 195 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1d2gB1 LYS 195 HE3 0.03 0.07 -0.04 -0.04 2.99 3.01 1d2gB1 SER 196 H 0.07 0.10 0.23 -0.55 8.46 8.32 1d2gB1 SER 196 HA 0.04 0.29 0.70 -0.75 4.49 4.77 1d2gB1 SER 196 HB2 0.06 0.03 0.10 -0.04 3.95 4.09 1d2gB1 SER 196 HB3 0.09 -0.07 0.21 -0.04 3.93 4.11 1d2gB1 ASP 197 H 0.02 0.24 0.24 -0.55 8.40 8.35 1d2gB1 ASP 197 HA 0.03 0.17 0.71 -0.75 4.63 4.79 1d2gB1 ASP 197 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 1d2gB1 ASP 197 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 1d2gB1 LEU 198 H 0.05 0.03 -0.28 -0.55 8.37 7.62 1d2gB1 LEU 198 HA 0.03 0.19 0.88 -0.75 4.35 4.70 1d2gB1 LEU 198 HB2 0.04 -0.07 0.06 -0.04 1.64 1.63 1d2gB1 LEU 198 HB3 0.10 -0.04 -0.06 -0.04 1.64 1.60 1d2gB1 LEU 198 HG 0.09 0.00 -0.07 -0.04 1.64 1.62 1d2gB1 LEU 198 HD13 0.02 -0.00 0.11 -0.04 0.93 1.01 1d2gB1 LEU 198 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.74 1d2gB1 THR 199 H 0.05 0.21 0.21 -0.55 8.28 8.20 1d2gB1 THR 199 HA 0.08 0.14 0.70 -0.75 4.39 4.55 1d2gB1 THR 199 HB 0.07 -0.01 0.17 -0.04 4.32 4.51 1d2gB1 THR 199 HG23 0.10 0.00 -0.05 -0.04 1.22 1.24 1d2gB1 LYS 200 H 0.10 0.29 0.23 -0.55 8.42 8.49 1d2gB1 LYS 200 HA 0.15 0.26 0.68 -0.75 4.32 4.66 1d2gB1 LYS 200 HB2 0.18 -0.05 -0.07 -0.04 1.87 1.89 1d2gB1 LYS 200 HB3 0.18 0.06 -0.24 -0.04 1.79 1.75 1d2gB1 LYS 200 HG2 0.15 0.05 -0.10 -0.04 1.46 1.52 1d2gB1 LYS 200 HG3 0.16 -0.03 -0.21 -0.04 1.46 1.34 1d2gB1 LYS 200 HD2 0.42 -0.03 -0.12 -0.04 1.69 1.92 1d2gB1 LYS 200 HD3 0.30 0.03 -0.17 -0.04 1.68 1.79 1d2gB1 LYS 200 HE2 0.20 -0.11 0.01 -0.04 2.99 3.04 1d2gB1 LYS 200 HE3 0.36 -0.05 -0.03 -0.04 2.99 3.23 1d2gB1 ASP 201 H 0.09 0.36 0.30 -0.55 8.40 8.61 1d2gB1 ASP 201 HA 0.02 0.17 0.92 -0.75 4.63 4.99 1d2gB1 ASP 201 HB2 0.04 0.02 0.01 -0.04 2.71 2.74 1d2gB1 ASP 201 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 1d2gB1 ILE 202 H -0.03 0.23 0.17 -0.55 8.25 8.06 1d2gB1 ILE 202 HA -0.16 0.37 1.22 -0.75 4.18 4.86 1d2gB1 ILE 202 HB -0.10 0.10 0.07 -0.04 1.89 1.93 1d2gB1 ILE 202 HG12 -0.34 0.02 -0.20 -0.04 1.49 0.93 1d2gB1 ILE 202 HG13 -0.04 -0.10 -0.46 -0.04 1.21 0.57 1d2gB1 ILE 202 HG23 -0.26 -0.03 -0.30 -0.04 0.93 0.30 1d2gB1 ILE 202 HD13 -0.08 0.00 -0.18 -0.04 0.88 0.58 1d2gB1 THR 203 H -0.14 0.46 0.29 -0.55 8.28 8.34 1d2gB1 THR 203 HA -0.06 0.15 0.80 -0.75 4.39 4.52 1d2gB1 THR 203 HB -0.07 -0.05 0.22 -0.04 4.32 4.38 1d2gB1 THR 203 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.97 1d2gB1 THR 204 H -0.05 0.24 0.20 -0.55 8.28 8.11 1d2gB1 THR 204 HA -0.06 0.23 1.09 -0.75 4.39 4.91 1d2gB1 THR 204 HB -0.04 0.30 0.20 -0.04 4.32 4.73 1d2gB1 THR 204 HG23 -0.02 -0.03 -0.34 -0.04 1.22 0.79 1d2gB1 SER 205 H -0.02 0.65 0.31 -0.55 8.46 8.86 1d2gB1 SER 205 HA -0.02 0.19 0.98 -0.75 4.49 4.89 1d2gB1 SER 205 HB2 -0.01 -0.07 0.16 -0.04 3.95 3.99 1d2gB1 SER 205 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.89 1d2gB1 VAL 206 H -0.02 0.26 0.19 -0.55 8.24 8.12 1d2gB1 VAL 206 HA -0.02 0.25 1.14 -0.75 4.13 4.75 1d2gB1 VAL 206 HB -0.02 0.03 0.10 -0.04 2.12 2.18 1d2gB1 VAL 206 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.81 1d2gB1 VAL 206 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 1d2gB1 LEU 207 H -0.02 0.64 0.38 -0.55 8.37 8.82 1d2gB1 LEU 207 HA 0.00 0.20 0.99 -0.75 4.35 4.79 1d2gB1 LEU 207 HB2 0.01 0.02 -0.08 -0.04 1.64 1.55 1d2gB1 LEU 207 HB3 0.03 -0.08 0.16 -0.04 1.64 1.71 1d2gB1 LEU 207 HG 0.04 0.01 -0.33 -0.04 1.64 1.31 1d2gB1 LEU 207 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1d2gB1 LEU 207 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 1d2gB1 THR 208 H -0.00 0.26 0.08 -0.55 8.28 8.08 1d2gB1 THR 208 HA 0.01 0.13 0.87 -0.75 4.39 4.65 1d2gB1 THR 208 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 1d2gB1 THR 208 HG23 -0.01 0.00 -0.33 -0.04 1.22 0.84 1d2gB1 VAL 209 H 0.00 0.26 0.18 -0.55 8.24 8.13 1d2gB1 VAL 209 HA -0.03 0.05 0.60 -0.75 4.13 3.99 1d2gB1 VAL 209 HB -0.12 0.02 -0.08 -0.04 2.12 1.90 1d2gB1 VAL 209 HG13 -0.09 -0.04 0.05 -0.04 0.97 0.85 1d2gB1 VAL 209 HG23 -0.14 0.01 -0.00 -0.04 0.95 0.77 1d2gB1 ASN 210 H -0.04 0.06 0.11 -0.55 8.53 8.12 1d2gB1 ASN 210 HA -0.02 0.06 0.14 -0.75 4.76 4.19 1d2gB1 ASN 210 HB2 -0.03 0.01 0.15 -0.04 2.88 2.98 1d2gB1 ASN 210 HB3 -0.02 -0.06 0.21 -0.04 2.79 2.88 1d2gB1 ASN 210 HD21 -0.03 0.02 0.04 -0.04 7.03 7.02 1d2gB1 ASN 210 HD22 -0.03 0.01 0.03 -0.04 7.74 7.70 1d2gB1 ASN 211 H -0.01 0.07 0.12 -0.55 8.53 8.17 1d2gB1 ASN 211 HA -0.01 0.30 1.03 -0.75 4.76 5.33 1d2gB1 ASN 211 HB2 -0.01 -0.04 0.11 -0.04 2.88 2.90 1d2gB1 ASN 211 HB3 -0.00 -0.02 0.10 -0.04 2.79 2.82 1d2gB1 ASN 211 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 1d2gB1 ASN 211 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 1d2gB1 LYS 212 H -0.01 0.32 -0.29 -0.55 8.42 7.89 1d2gB1 LYS 212 HA -0.00 0.12 0.96 -0.75 4.32 4.64 1d2gB1 LYS 212 HB2 0.01 -0.04 -0.04 -0.04 1.87 1.76 1d2gB1 LYS 212 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 1d2gB1 LYS 212 HG2 0.04 0.23 -0.57 -0.04 1.46 1.13 1d2gB1 LYS 212 HG3 0.05 -0.06 -0.04 -0.04 1.46 1.38 1d2gB1 LYS 212 HD2 0.09 -0.01 -0.03 -0.04 1.69 1.70 1d2gB1 LYS 212 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.53 1d2gB1 LYS 212 HE2 0.16 0.08 -0.41 -0.04 2.99 2.79 1d2gB1 LYS 212 HE3 0.29 -0.00 -0.03 -0.04 2.99 3.20 1d2gB1 ALA 213 H -0.02 0.12 0.17 -0.55 8.40 8.12 1d2gB1 ALA 213 HA -0.03 0.06 0.50 -0.75 4.34 4.12 1d2gB1 ALA 213 HB3 -0.09 0.00 0.09 -0.04 1.41 1.37 1d2gB1 HIS 214 H 0.02 0.66 0.57 -0.55 8.41 9.11 1d2gB1 HIS 214 HA -0.12 0.18 1.08 -0.75 4.63 5.02 1d2gB1 HIS 214 HB2 -0.01 0.01 0.04 -0.04 3.26 3.27 1d2gB1 HIS 214 HB3 -0.02 0.02 0.10 -0.04 3.20 3.26 1d2gB1 HIS 214 HD2 0.02 -0.02 -0.05 -0.04 6.97 6.87 1d2gB1 HIS 214 HE1 0.07 0.08 0.13 -0.04 7.75 7.99 1d2gB1 MET 215 H -0.07 0.27 0.39 -0.55 8.47 8.51 1d2gB1 MET 215 HA -0.18 0.24 0.80 -0.75 4.52 4.63 1d2gB1 MET 215 HB2 -0.14 0.12 -0.28 -0.04 2.15 1.81 1d2gB1 MET 215 HB3 -0.01 -0.07 -0.04 -0.04 2.03 1.86 1d2gB1 MET 215 HG2 -0.00 -0.05 -0.26 -0.04 2.63 2.28 1d2gB1 MET 215 HG3 -0.02 0.07 0.02 -0.04 2.56 2.59 1d2gB1 MET 215 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.97 1d2gB1 VAL 216 H -0.02 0.63 0.30 -0.55 8.24 8.60 1d2gB1 VAL 216 HA 0.00 0.30 1.04 -0.75 4.13 4.71 1d2gB1 VAL 216 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1d2gB1 VAL 216 HG13 0.10 -0.01 -0.25 -0.04 0.97 0.77 1d2gB1 VAL 216 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 1d2gB1 THR 217 H 0.02 0.73 0.30 -0.55 8.28 8.79 1d2gB1 THR 217 HA 0.10 0.14 1.05 -0.75 4.39 4.93 1d2gB1 THR 217 HB 0.01 0.01 0.14 -0.04 4.32 4.43 1d2gB1 THR 217 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 1d2gB1 LEU 218 H 0.14 0.75 0.45 -0.55 8.37 9.15 1d2gB1 LEU 218 HA -0.11 0.30 1.06 -0.75 4.35 4.85 1d2gB1 LEU 218 HB2 0.19 0.03 0.13 -0.04 1.64 1.95 1d2gB1 LEU 218 HB3 -0.66 -0.04 -0.08 -0.04 1.64 0.81 1d2gB1 LEU 218 HG -0.25 0.03 -0.11 -0.04 1.64 1.27 1d2gB1 LEU 218 HD13 -0.00 0.04 -0.30 -0.04 0.93 0.63 1d2gB1 LEU 218 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 1d2gB1 ASP 219 H -0.19 0.57 0.31 -0.55 8.40 8.54 1d2gB1 ASP 219 HA -0.10 0.17 0.99 -0.75 4.63 4.93 1d2gB1 ASP 219 HB2 -0.09 0.03 0.23 -0.04 2.71 2.84 1d2gB1 ASP 219 HB3 -0.07 0.01 0.02 -0.04 2.70 2.62 1d2gB1 TYR 220 H -0.16 0.54 0.34 -0.55 8.29 8.45 1d2gB1 TYR 220 HA -0.16 0.26 0.85 -0.75 4.56 4.75 1d2gB1 TYR 220 HB2 -1.25 -0.06 0.13 -0.04 3.06 1.85 1d2gB1 TYR 220 HB3 -0.29 0.00 -0.02 -0.04 2.98 2.62 1d2gB1 TYR 220 HD2 -0.44 0.08 -0.04 -0.04 7.15 6.71 1d2gB1 TYR 220 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.81 1d2gB1 THR 221 H 0.05 0.52 0.29 -0.55 8.28 8.59 1d2gB1 THR 221 HA 0.10 0.24 0.96 -0.75 4.39 4.94 1d2gB1 THR 221 HB 0.07 -0.10 0.24 -0.04 4.32 4.49 1d2gB1 THR 221 HG23 0.12 -0.00 -0.16 -0.04 1.22 1.14 1d2gB1 VAL 222 H 0.18 0.37 0.14 -0.55 8.24 8.37 1d2gB1 VAL 222 HA 0.16 0.17 0.81 -0.75 4.13 4.52 1d2gB1 VAL 222 HB 0.18 -0.07 0.05 -0.04 2.12 2.23 1d2gB1 VAL 222 HG13 0.11 0.03 -0.25 -0.04 0.97 0.81 1d2gB1 VAL 222 HG23 0.28 -0.01 -0.12 -0.04 0.95 1.06 1d2gB1 GLN 223 H 0.09 0.53 0.29 -0.55 8.47 8.84 1d2gB1 GLN 223 HA -0.59 0.21 0.74 -0.75 4.36 3.96 1d2gB1 GLN 223 HB2 0.13 -0.03 0.05 -0.04 2.15 2.26 1d2gB1 GLN 223 HB3 -0.01 -0.04 0.23 -0.04 2.02 2.15 1d2gB1 GLN 223 HG2 -0.31 -0.01 -0.31 -0.04 2.40 1.73 1d2gB1 GLN 223 HG3 -0.91 0.04 -0.10 -0.04 2.39 1.38 1d2gB1 GLN 223 HE21 0.02 -0.00 0.02 -0.04 6.97 6.97 1d2gB1 GLN 223 HE22 -0.02 -0.04 0.04 -0.04 7.69 7.62 1d2gB1 VAL 224 H -0.26 0.51 0.18 -0.55 8.24 8.12 1d2gB1 VAL 224 HA -0.06 0.22 0.87 -0.75 4.13 4.41 1d2gB1 VAL 224 HB -0.02 0.03 0.02 -0.04 2.12 2.11 1d2gB1 VAL 224 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1d2gB1 VAL 224 HG23 -0.04 -0.06 -0.06 -0.04 0.95 0.75 1d2gB1 PRO 225 HA -0.06 0.07 0.40 -0.51 4.44 4.34 1d2gB1 PRO 225 HB2 -0.02 -0.05 0.10 -0.04 2.28 2.26 1d2gB1 PRO 225 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1d2gB1 PRO 225 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1d2gB1 PRO 225 HG3 -0.02 0.08 0.14 -0.04 2.03 2.19 1d2gB1 PRO 225 HD2 -0.04 0.04 0.36 -0.04 3.68 4.00 1d2gB1 PRO 225 HD3 -0.04 0.30 0.28 -0.04 3.65 4.15 1d2gB1 GLY 226 H -0.03 0.04 -0.08 -0.55 8.43 7.82 1d2gB1 GLY 226 HA2 -0.02 0.57 0.90 -0.51 4.01 4.95 1d2gB1 GLY 226 HA3 -0.01 -0.05 0.36 -0.51 4.01 3.80 1d2gB1 ALA 227 H -0.05 0.16 0.03 -0.55 8.40 8.00 1d2gB1 ALA 227 HA -0.00 0.16 0.69 -0.75 4.34 4.44 1d2gB1 ALA 227 HB3 -0.02 -0.06 0.08 -0.04 1.41 1.37 1d2gB1 GLY 228 H -0.02 0.48 -0.19 -0.55 8.43 8.15 1d2gB1 GLY 228 HA2 0.02 0.02 0.48 -0.51 4.01 4.03 1d2gB1 GLY 228 HA3 0.02 -0.02 -0.03 -0.51 4.01 3.47 1d2gB1 ARG 229 H 0.03 0.02 -0.01 -0.55 8.46 7.94 1d2gB1 ARG 229 HA 0.01 0.16 0.39 -0.75 4.34 4.14 1d2gB1 ARG 229 HB2 0.02 0.02 0.15 -0.04 1.90 2.06 1d2gB1 ARG 229 HB3 0.02 -0.39 0.26 -0.04 1.80 1.64 1d2gB1 ARG 229 HG2 0.02 -0.01 0.07 -0.04 1.67 1.71 1d2gB1 ARG 229 HG3 0.01 0.06 0.06 -0.04 1.67 1.76 1d2gB1 ARG 229 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 1d2gB1 ARG 229 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1d2gB1 ASP 230 H 0.01 0.10 0.09 -0.55 8.40 8.06 1d2gB1 ASP 230 HA 0.01 0.09 0.28 -0.75 4.63 4.25 1d2gB1 ASP 230 HB2 0.01 -0.03 0.17 -0.04 2.71 2.82 1d2gB1 ASP 230 HB3 0.01 0.05 0.21 -0.04 2.70 2.93 1d2gB1 GLY 231 H 0.01 0.86 0.57 -0.55 8.43 9.32 1d2gB1 GLY 231 HA2 0.00 0.01 0.40 -0.51 4.01 3.91 1d2gB1 GLY 231 HA3 0.00 0.07 0.68 -0.51 4.01 4.25 1d2gB1 ALA 232 H 0.01 -0.07 -0.92 -0.55 8.40 6.88 1d2gB1 ALA 232 HA 0.01 0.08 0.27 -0.75 4.34 3.95 1d2gB1 ALA 232 HB3 0.03 -0.04 -0.06 -0.04 1.41 1.29 1d2gB1 PRO 233 HA -0.09 -0.04 0.52 -0.51 4.44 4.32 1d2gB1 PRO 233 HB2 -0.34 0.02 -0.25 -0.04 2.28 1.68 1d2gB1 PRO 233 HB3 -0.12 0.11 -0.04 -0.04 2.02 1.93 1d2gB1 PRO 233 HG2 -0.20 -0.02 -0.08 -0.04 2.03 1.69 1d2gB1 PRO 233 HG3 -0.07 0.01 0.01 -0.04 2.03 1.93 1d2gB1 PRO 233 HD2 0.03 -0.00 0.15 -0.04 3.68 3.82 1d2gB1 PRO 233 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 1d2gB1 GLY 234 H -0.18 0.67 0.32 -0.55 8.43 8.69 1d2gB1 GLY 234 HA2 -0.02 0.20 0.76 -0.51 4.01 4.45 1d2gB1 GLY 234 HA3 -0.05 0.01 0.26 -0.51 4.01 3.72 1d2gB1 PHE 235 H 0.16 0.23 0.10 -0.55 8.34 8.28 1d2gB1 PHE 235 HA 0.05 0.32 0.95 -0.75 4.62 5.19 1d2gB1 PHE 235 HB2 0.03 -0.04 0.07 -0.04 3.15 3.17 1d2gB1 PHE 235 HB3 0.04 0.02 -0.11 -0.04 3.06 2.96 1d2gB1 PHE 235 HD2 0.03 -0.00 -0.23 -0.04 7.28 7.04 1d2gB1 PHE 235 HE2 0.03 0.01 -0.12 -0.04 7.38 7.26 1d2gB1 PHE 235 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 1d2gB1 SER 236 H 0.13 0.56 0.25 -0.55 8.46 8.86 1d2gB1 SER 236 HA 0.13 0.19 0.96 -0.75 4.49 5.01 1d2gB1 SER 236 HB2 0.09 -0.01 -0.04 -0.04 3.95 3.95 1d2gB1 SER 236 HB3 0.12 -0.02 0.02 -0.04 3.93 4.02 1d2gB1 LYS 237 H 0.13 0.15 0.19 -0.55 8.42 8.34 1d2gB1 LYS 237 HA 0.17 0.25 1.12 -0.75 4.32 5.10 1d2gB1 LYS 237 HB2 0.07 -0.06 -0.06 -0.04 1.87 1.77 1d2gB1 LYS 237 HB3 0.05 0.25 0.13 -0.04 1.79 2.18 1d2gB1 LYS 237 HG2 0.09 0.04 -0.42 -0.04 1.46 1.13 1d2gB1 LYS 237 HG3 0.09 -0.08 -0.05 -0.04 1.46 1.37 1d2gB1 LYS 237 HD2 0.04 0.02 -0.10 -0.04 1.69 1.61 1d2gB1 LYS 237 HD3 0.04 -0.04 -0.08 -0.04 1.68 1.57 1d2gB1 LYS 237 HE2 0.02 0.05 -0.20 -0.04 2.99 2.82 1d2gB1 LYS 237 HE3 0.00 -0.00 -0.11 -0.04 2.99 2.84 1d2gB1 PHE 238 H -0.04 0.62 0.40 -0.55 8.34 8.77 1d2gB1 PHE 238 HA 0.04 0.04 0.58 -0.75 4.62 4.52 1d2gB1 PHE 238 HB2 0.02 -0.02 0.17 -0.04 3.15 3.28 1d2gB1 PHE 238 HB3 0.07 0.08 -0.08 -0.04 3.06 3.09 1d2gB1 PHE 238 HD2 0.01 0.03 -0.26 -0.04 7.28 7.01 1d2gB1 PHE 238 HE2 -0.39 0.02 -0.14 -0.04 7.38 6.83 1d2gB1 PHE 238 HZ -2.43 0.01 -0.08 -0.04 7.32 4.78 1d2gB1 ARG 239 H 0.21 0.19 0.23 -0.55 8.46 8.53 1d2gB1 ARG 239 HA 0.04 0.36 1.22 -0.75 4.34 5.21 1d2gB1 ARG 239 HB2 0.01 0.03 -0.04 -0.04 1.90 1.86 1d2gB1 ARG 239 HB3 0.04 -0.07 0.07 -0.04 1.80 1.80 1d2gB1 ARG 239 HG2 0.02 -0.05 -0.38 -0.04 1.67 1.23 1d2gB1 ARG 239 HG3 0.03 0.07 -0.10 -0.04 1.67 1.63 1d2gB1 ARG 239 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 1d2gB1 ARG 239 HD3 -0.00 -0.01 -0.11 -0.04 3.22 3.06 1d2gB1 LEU 240 H 0.15 0.67 0.42 -0.55 8.37 9.06 1d2gB1 LEU 240 HA 0.02 0.10 0.81 -0.75 4.35 4.51 1d2gB1 LEU 240 HB2 0.34 -0.05 -0.13 -0.04 1.64 1.76 1d2gB1 LEU 240 HB3 0.28 0.02 -0.02 -0.04 1.64 1.87 1d2gB1 LEU 240 HG -0.14 0.06 0.03 -0.04 1.64 1.55 1d2gB1 LEU 240 HD13 -0.06 -0.00 0.13 -0.04 0.93 0.95 1d2gB1 LEU 240 HD23 0.31 -0.01 -0.06 -0.04 0.89 1.08 1d2gB1 SER 241 H -0.16 0.19 0.23 -0.55 8.46 8.18 1d2gB1 SER 241 HA 0.08 0.25 1.15 -0.75 4.49 5.22 1d2gB1 SER 241 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.90 1d2gB1 SER 241 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.90 1d2gB1 TYR 242 H 0.23 0.47 0.33 -0.55 8.29 8.78 1d2gB1 TYR 242 HA 0.16 0.38 0.92 -0.75 4.56 5.27 1d2gB1 TYR 242 HB2 0.08 -0.07 -0.07 -0.04 3.06 2.96 1d2gB1 TYR 242 HB3 0.17 -0.01 0.04 -0.04 2.98 3.14 1d2gB1 TYR 242 HD2 0.22 0.10 -0.09 -0.04 7.15 7.34 1d2gB1 TYR 242 HE2 0.34 0.02 -0.12 -0.04 6.85 7.05 1d2gB1 TYR 243 H 0.25 0.59 0.25 -0.55 8.29 8.82 1d2gB1 TYR 243 HA -0.14 0.21 0.72 -0.75 4.56 4.59 1d2gB1 TYR 243 HB2 0.00 0.08 -0.00 -0.04 3.06 3.10 1d2gB1 TYR 243 HB3 -0.06 -0.08 0.09 -0.04 2.98 2.89 1d2gB1 TYR 243 HD2 -0.68 -0.07 -0.16 -0.04 7.15 6.20 1d2gB1 TYR 243 HE2 -0.13 -0.04 -0.04 -0.04 6.85 6.59 1d2gB1 PRO 244 HA -1.30 0.04 0.39 -0.51 4.44 3.05 1d2gB1 PRO 244 HB2 -0.25 -0.00 -0.01 -0.04 2.28 1.98 1d2gB1 PRO 244 HB3 -0.33 0.03 -0.08 -0.04 2.02 1.61 1d2gB1 PRO 244 HG2 -0.61 0.10 -0.11 -0.04 2.03 1.38 1d2gB1 PRO 244 HG3 -0.34 -0.03 -0.26 -0.04 2.03 1.36 1d2gB1 PRO 244 HD2 -1.30 0.22 -0.12 -0.04 3.68 2.43 1d2gB1 PRO 244 HD3 -0.44 0.09 -0.05 -0.04 3.65 3.20 1d2gB1 HIS 245 H -0.24 0.30 0.24 -0.55 8.41 8.17 1d2gB1 HIS 245 HA 0.13 0.08 0.55 -0.75 4.63 4.63 1d2gB1 HIS 245 HB2 0.01 -0.01 0.15 -0.04 3.26 3.37 1d2gB1 HIS 245 HB3 -0.19 -0.03 -0.10 -0.04 3.20 2.84 1d2gB1 HIS 245 HD2 0.22 0.09 0.04 -0.04 6.97 7.28 1d2gB1 HIS 245 HE1 0.08 -0.02 -0.08 -0.04 7.75 7.69 1d2gB1 CYS 246 H 0.12 0.18 0.19 -0.55 8.50 8.44 1d2gB1 CYS 246 HA 0.13 0.08 0.72 -0.75 4.58 4.75 1d2gB1 CYS 246 HB2 0.07 -0.03 0.13 -0.04 2.97 3.10 1d2gB1 CYS 246 HB3 0.07 -0.05 0.05 -0.04 2.97 3.00 1d2gB1 LEU 247 H 0.04 0.16 0.13 -0.55 8.37 8.15 1d2gB1 LEU 247 HA 0.12 0.10 0.28 -0.75 4.35 4.10 1d2gB1 LEU 247 HB2 -0.65 0.03 0.11 -0.04 1.64 1.09 1d2gB1 LEU 247 HB3 -0.17 -0.03 0.09 -0.04 1.64 1.50 1d2gB1 LEU 247 HG -0.13 0.03 -0.24 -0.04 1.64 1.27 1d2gB1 LEU 247 HD13 -0.29 0.00 -0.03 -0.04 0.93 0.57 1d2gB1 LEU 247 HD23 -0.90 0.02 -0.06 -0.04 0.89 -0.08 1d2gB1 ALA 248 H 0.03 0.08 -0.18 -0.55 8.40 7.78 1d2gB1 ALA 248 HA 0.04 0.14 0.39 -0.75 4.34 4.16 1d2gB1 ALA 248 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 1d2gB1 SER 249 H 0.08 0.05 -0.14 -0.55 8.46 7.90 1d2gB1 SER 249 HA 0.05 0.11 0.43 -0.75 4.49 4.33 1d2gB1 SER 249 HB2 0.09 0.06 0.09 -0.04 3.95 4.14 1d2gB1 SER 249 HB3 0.11 -0.07 0.17 -0.04 3.93 4.10 1d2gB1 PHE 250 H 0.22 0.65 -0.07 -0.55 8.34 8.58 1d2gB1 PHE 250 HA -0.00 0.00 0.34 -0.75 4.62 4.21 1d2gB1 PHE 250 HB2 -0.15 -0.02 -0.10 -0.04 3.15 2.83 1d2gB1 PHE 250 HB3 -0.06 0.06 -0.08 -0.04 3.06 2.95 1d2gB1 PHE 250 HD2 -0.59 0.01 -0.21 -0.04 7.28 6.46 1d2gB1 PHE 250 HE2 -0.55 0.03 -0.13 -0.04 7.38 6.69 1d2gB1 PHE 250 HZ -0.46 0.01 -0.12 -0.04 7.32 6.71 1d2gB1 THR 251 H 0.18 0.65 -0.20 -0.55 8.28 8.37 1d2gB1 THR 251 HA 0.09 -0.02 0.27 -0.75 4.39 3.98 1d2gB1 THR 251 HB 0.03 0.09 0.12 -0.04 4.32 4.53 1d2gB1 THR 251 HG23 -0.26 -0.01 -0.15 -0.04 1.22 0.76 1d2gB1 GLU 252 H -0.02 0.34 -0.54 -0.55 8.60 7.84 1d2gB1 GLU 252 HA -0.05 0.05 0.47 -0.75 4.29 4.00 1d2gB1 GLU 252 HB2 -0.01 0.14 0.17 -0.04 2.09 2.36 1d2gB1 GLU 252 HB3 -0.02 0.02 0.10 -0.04 1.99 2.05 1d2gB1 GLU 252 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 1d2gB1 GLU 252 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.28 1d2gB1 LEU 253 H -0.12 0.54 0.04 -0.55 8.37 8.29 1d2gB1 LEU 253 HA -0.09 0.01 0.37 -0.75 4.35 3.88 1d2gB1 LEU 253 HB2 -0.36 0.08 0.18 -0.04 1.64 1.50 1d2gB1 LEU 253 HB3 -0.28 -0.02 -0.10 -0.04 1.64 1.20 1d2gB1 LEU 253 HG 0.00 0.07 -0.04 -0.04 1.64 1.63 1d2gB1 LEU 253 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 1d2gB1 LEU 253 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1d2gB1 VAL 254 H -0.45 0.65 -0.07 -0.55 8.24 7.83 1d2gB1 VAL 254 HA -0.26 0.04 0.32 -0.75 4.13 3.48 1d2gB1 VAL 254 HB -0.69 -0.01 -0.00 -0.04 2.12 1.38 1d2gB1 VAL 254 HG13 0.12 0.03 -0.21 -0.04 0.97 0.87 1d2gB1 VAL 254 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.83 1d2gB1 GLN 255 H -0.05 0.35 -0.48 -0.55 8.47 7.74 1d2gB1 GLN 255 HA 0.17 0.06 0.44 -0.75 4.36 4.29 1d2gB1 GLN 255 HB2 -0.03 0.15 0.16 -0.04 2.15 2.39 1d2gB1 GLN 255 HB3 0.02 -0.05 -0.01 -0.04 2.02 1.93 1d2gB1 GLN 255 HG2 0.09 -0.08 -0.07 -0.04 2.40 2.29 1d2gB1 GLN 255 HG3 -0.14 0.31 0.07 -0.04 2.39 2.59 1d2gB1 GLN 255 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 1d2gB1 GLN 255 HE22 -0.05 0.02 -0.00 -0.04 7.69 7.62 1d2gB1 GLU 256 H -0.03 0.56 -0.09 -0.55 8.60 8.50 1d2gB1 GLU 256 HA 0.01 -0.00 0.37 -0.75 4.29 3.91 1d2gB1 GLU 256 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 1d2gB1 GLU 256 HB3 -0.04 0.14 0.16 -0.04 1.99 2.20 1d2gB1 GLU 256 HG2 -0.03 0.01 -0.17 -0.04 2.34 2.12 1d2gB1 GLU 256 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1d2gB1 ALA 257 H -0.04 0.28 -0.61 -0.55 8.40 7.48 1d2gB1 ALA 257 HA -0.12 0.04 0.40 -0.75 4.34 3.90 1d2gB1 ALA 257 HB3 -0.25 0.06 -0.11 -0.04 1.41 1.06 1d2gB1 PHE 258 H 0.16 0.33 -0.45 -0.55 8.34 7.84 1d2gB1 PHE 258 HA -0.01 0.23 0.66 -0.75 4.62 4.75 1d2gB1 PHE 258 HB2 0.00 0.04 -0.05 -0.04 3.15 3.10 1d2gB1 PHE 258 HB3 0.01 0.04 -0.10 -0.04 3.06 2.96 1d2gB1 PHE 258 HD2 -0.01 0.17 -0.01 -0.04 7.28 7.40 1d2gB1 PHE 258 HE2 -0.02 0.02 -0.08 -0.04 7.38 7.26 1d2gB1 PHE 258 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.15 1d2gB1 GLY 259 H 0.03 0.37 -0.60 -0.55 8.43 7.68 1d2gB1 GLY 259 HA2 0.03 0.07 0.28 -0.51 4.01 3.87 1d2gB1 GLY 259 HA3 0.04 0.07 0.41 -0.51 4.01 4.03 1d2gB1 GLY 260 H 0.11 0.35 -0.41 -0.55 8.43 7.94 1d2gB1 GLY 260 HA2 0.05 -0.02 0.22 -0.51 4.01 3.76 1d2gB1 GLY 260 HA3 0.04 0.08 0.47 -0.51 4.01 4.09 1d2gB1 ARG 261 H 0.09 0.37 -0.82 -0.55 8.46 7.55 1d2gB1 ARG 261 HA 0.04 0.09 0.58 -0.75 4.34 4.29 1d2gB1 ARG 261 HB2 0.08 0.20 0.17 -0.04 1.90 2.31 1d2gB1 ARG 261 HB3 0.07 -0.24 0.27 -0.04 1.80 1.86 1d2gB1 ARG 261 HG2 0.04 -0.06 0.03 -0.04 1.67 1.64 1d2gB1 ARG 261 HG3 0.03 0.03 -0.01 -0.04 1.67 1.69 1d2gB1 ARG 261 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 1d2gB1 ARG 261 HD3 0.03 0.03 0.02 -0.04 3.22 3.27 1d2gB1 CYS 262 H 0.01 0.56 0.15 -0.55 8.50 8.67 1d2gB1 CYS 262 HA -0.08 -0.07 0.68 -0.75 4.58 4.36 1d2gB1 CYS 262 HB2 -0.49 -0.06 -0.11 -0.04 2.97 2.27 1d2gB1 CYS 262 HB3 -0.28 0.14 -0.33 -0.04 2.97 2.46 1d2gB1 GLN 263 H -0.12 0.45 0.27 -0.55 8.47 8.52 1d2gB1 GLN 263 HA 0.01 0.14 0.91 -0.75 4.36 4.67 1d2gB1 GLN 263 HB2 -0.03 0.04 0.26 -0.04 2.15 2.37 1d2gB1 GLN 263 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1d2gB1 GLN 263 HG2 0.01 0.01 0.04 -0.04 2.40 2.42 1d2gB1 GLN 263 HG3 -0.00 -0.03 -0.06 -0.04 2.39 2.25 1d2gB1 GLN 263 HE21 0.03 0.01 -0.02 -0.04 6.97 6.96 1d2gB1 GLN 263 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1d2gB1 HIS 264 H 0.11 0.20 0.15 -0.55 8.41 8.32 1d2gB1 HIS 264 HA -0.01 0.25 0.98 -0.75 4.63 5.09 1d2gB1 HIS 264 HB2 -0.01 -0.01 -0.10 -0.04 3.26 3.09 1d2gB1 HIS 264 HB3 0.02 0.00 0.06 -0.04 3.20 3.25 1d2gB1 HIS 264 HD2 0.05 -0.00 -0.16 -0.04 6.97 6.82 1d2gB1 HIS 264 HE1 0.33 -0.06 -0.18 -0.04 7.75 7.79 1d2gB1 SER 265 H -0.32 0.40 0.23 -0.55 8.46 8.24 1d2gB1 SER 265 HA 0.17 0.05 0.64 -0.75 4.49 4.60 1d2gB1 SER 265 HB2 0.07 -0.02 0.08 -0.04 3.95 4.04 1d2gB1 SER 265 HB3 0.05 0.07 -0.25 -0.04 3.93 3.76 1d2gB1 VAL 266 H 0.12 0.20 0.18 -0.55 8.24 8.19 1d2gB1 VAL 266 HA -0.13 0.34 1.26 -0.75 4.13 4.84 1d2gB1 VAL 266 HB -0.37 -0.03 -0.06 -0.04 2.12 1.62 1d2gB1 VAL 266 HG13 0.17 -0.01 0.02 -0.04 0.97 1.11 1d2gB1 VAL 266 HG23 -0.12 -0.03 -0.23 -0.04 0.95 0.54 1d2gB1 LEU 267 H -0.08 0.77 0.37 -0.55 8.37 8.89 1d2gB1 LEU 267 HA 0.05 -0.00 0.54 -0.75 4.35 4.18 1d2gB1 LEU 267 HB2 -0.12 -0.01 0.06 -0.04 1.64 1.53 1d2gB1 LEU 267 HB3 -0.18 0.07 -0.46 -0.04 1.64 1.03 1d2gB1 LEU 267 HG 0.01 0.06 -0.39 -0.04 1.64 1.29 1d2gB1 LEU 267 HD13 0.11 0.00 -0.26 -0.04 0.93 0.75 1d2gB1 LEU 267 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1d2gB1 GLY 268 H 0.05 0.83 -0.03 -0.55 8.43 8.72 1d2gB1 GLY 268 HA2 -0.04 0.03 0.47 -0.51 4.01 3.95 1d2gB1 GLY 268 HA3 0.14 0.01 0.31 -0.51 4.01 3.95 1d2gB1 ASP 269 H 0.01 0.05 0.11 -0.55 8.40 8.03 1d2gB1 ASP 269 HA -0.42 0.18 0.67 -0.75 4.63 4.30 1d2gB1 ASP 269 HB2 -0.02 -0.01 0.24 -0.04 2.71 2.88 1d2gB1 ASP 269 HB3 -0.37 0.04 0.11 -0.04 2.70 2.44 1d2gB1 PHE 270 H -0.16 -0.04 0.14 -0.55 8.34 7.72 1d2gB1 PHE 270 HA -0.59 0.26 0.76 -0.75 4.62 4.30 1d2gB1 PHE 270 HB2 -0.20 -0.06 -0.00 -0.04 3.15 2.85 1d2gB1 PHE 270 HB3 -0.24 0.07 -0.00 -0.04 3.06 2.84 1d2gB1 PHE 270 HD2 -0.84 0.02 -0.06 -0.04 7.28 6.37 1d2gB1 PHE 270 HE2 -0.49 0.07 -0.10 -0.04 7.38 6.82 1d2gB1 PHE 270 HZ -0.49 -0.08 -0.18 -0.04 7.32 6.53 1d2gB1 LYS 271 H -0.06 -0.21 0.11 -0.55 8.42 7.70 1d2gB1 LYS 271 HA 0.02 0.26 0.73 -0.75 4.32 4.58 1d2gB1 LYS 271 HB2 -0.03 0.14 0.07 -0.04 1.87 2.01 1d2gB1 LYS 271 HB3 -0.04 0.03 0.06 -0.04 1.79 1.80 1d2gB1 LYS 271 HG2 -0.09 -0.34 0.19 -0.04 1.46 1.17 1d2gB1 LYS 271 HG3 -0.11 0.13 0.01 -0.04 1.46 1.45 1d2gB1 LYS 271 HD2 -0.42 -0.02 0.04 -0.04 1.69 1.24 1d2gB1 LYS 271 HD3 -0.21 0.09 0.02 -0.04 1.68 1.54 1d2gB1 LYS 271 HE2 -0.09 0.09 -0.00 -0.04 2.99 2.95 1d2gB1 LYS 271 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.84 1d2gB1 PRO 272 HA 0.08 0.08 0.39 -0.51 4.44 4.48 1d2gB1 PRO 272 HB2 0.03 -0.00 -0.01 -0.04 2.28 2.25 1d2gB1 PRO 272 HB3 0.05 0.09 0.08 -0.04 2.02 2.20 1d2gB1 PRO 272 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 1d2gB1 PRO 272 HG3 0.06 0.09 0.08 -0.04 2.03 2.22 1d2gB1 PRO 272 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 1d2gB1 PRO 272 HD3 0.05 0.17 0.23 -0.04 3.65 4.06 1d2gB1 TYR 273 H 0.17 0.38 0.27 -0.55 8.29 8.56 1d2gB1 TYR 273 HA 0.07 0.16 1.08 -0.75 4.56 5.11 1d2gB1 TYR 273 HB2 0.10 -0.02 -0.33 -0.04 3.06 2.77 1d2gB1 TYR 273 HB3 0.09 0.13 -0.04 -0.04 2.98 3.11 1d2gB1 TYR 273 HD2 0.09 -0.00 -0.09 -0.04 7.15 7.10 1d2gB1 TYR 273 HE2 0.07 0.06 -0.04 -0.04 6.85 6.90 1d2gB1 ARG 274 H -0.55 0.22 0.12 -0.55 8.46 7.71 1d2gB1 ARG 274 HA -0.19 0.22 0.85 -0.75 4.34 4.47 1d2gB1 ARG 274 HB2 -0.16 -0.07 0.07 -0.04 1.90 1.71 1d2gB1 ARG 274 HB3 -0.11 0.08 0.02 -0.04 1.80 1.75 1d2gB1 ARG 274 HG2 -0.04 0.04 -0.09 -0.04 1.67 1.54 1d2gB1 ARG 274 HG3 -0.06 0.00 -0.61 -0.04 1.67 0.96 1d2gB1 ARG 274 HD2 -0.03 0.02 -0.11 -0.04 3.22 3.06 1d2gB1 ARG 274 HD3 -0.05 0.00 -0.12 -0.04 3.22 3.01 1d2gB1 PRO 275 HA -0.11 -0.02 0.43 -0.51 4.44 4.23 1d2gB1 PRO 275 HB2 -0.01 0.06 0.04 -0.04 2.28 2.33 1d2gB1 PRO 275 HB3 0.06 -0.00 0.08 -0.04 2.02 2.11 1d2gB1 PRO 275 HG2 0.02 0.06 0.07 -0.04 2.03 2.15 1d2gB1 PRO 275 HG3 0.10 0.01 0.05 -0.04 2.03 2.15 1d2gB1 PRO 275 HD2 -0.07 0.13 0.20 -0.04 3.68 3.90 1d2gB1 PRO 275 HD3 -0.07 0.21 0.13 -0.04 3.65 3.88 1d2gB1 GLY 276 H 0.02 0.11 0.19 -0.55 8.43 8.20 1d2gB1 GLY 276 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 1d2gB1 GLY 276 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 1d2gB1 GLN 277 H -0.14 0.33 -0.15 -0.55 8.47 7.97 1d2gB1 GLN 277 HA -0.03 0.03 0.43 -0.75 4.36 4.04 1d2gB1 GLN 277 HB2 -0.01 -0.14 0.14 -0.04 2.15 2.11 1d2gB1 GLN 277 HB3 -0.14 0.11 0.18 -0.04 2.02 2.14 1d2gB1 GLN 277 HG2 -0.22 0.03 0.15 -0.04 2.40 2.31 1d2gB1 GLN 277 HG3 0.07 0.10 -0.09 -0.04 2.39 2.43 1d2gB1 GLN 277 HE21 0.44 -0.09 0.05 -0.04 6.97 7.33 1d2gB1 GLN 277 HE22 0.29 0.59 0.12 -0.04 7.69 8.65 1d2gB1 ALA 278 H 0.02 0.10 0.18 -0.55 8.40 8.16 1d2gB1 ALA 278 HA 0.03 0.12 0.38 -0.75 4.34 4.12 1d2gB1 ALA 278 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 1d2gB1 TYR 279 H 0.14 -0.02 -0.31 -0.55 8.29 7.55 1d2gB1 TYR 279 HA -0.03 0.10 0.58 -0.75 4.56 4.45 1d2gB1 TYR 279 HB2 -0.03 -0.01 0.04 -0.04 3.06 3.02 1d2gB1 TYR 279 HB3 -0.00 -0.01 0.07 -0.04 2.98 2.99 1d2gB1 TYR 279 HD2 -0.04 0.02 -0.06 -0.04 7.15 7.03 1d2gB1 TYR 279 HE2 -0.13 -0.10 -0.01 -0.04 6.85 6.58 1d2gB1 VAL 280 H -0.46 0.18 0.14 -0.55 8.24 7.56 1d2gB1 VAL 280 HA -0.24 0.17 0.75 -0.75 4.13 4.05 1d2gB1 VAL 280 HB -0.39 -0.03 0.19 -0.04 2.12 1.84 1d2gB1 VAL 280 HG13 -0.35 0.00 -0.08 -0.04 0.97 0.50 1d2gB1 VAL 280 HG23 -0.07 0.04 -0.03 -0.04 0.95 0.85 1d2gB1 PRO 281 HA -0.65 0.05 0.55 -0.51 4.44 3.88 1d2gB1 PRO 281 HB2 -0.62 0.24 -0.21 -0.04 2.28 1.65 1d2gB1 PRO 281 HB3 -0.18 -0.15 -0.04 -0.04 2.02 1.60 1d2gB1 PRO 281 HG2 -1.31 0.01 -0.05 -0.04 2.03 0.64 1d2gB1 PRO 281 HG3 -0.26 0.02 0.03 -0.04 2.03 1.78 1d2gB1 PRO 281 HD2 -0.32 0.02 0.19 -0.04 3.68 3.53 1d2gB1 PRO 281 HD3 -0.11 0.47 0.17 -0.04 3.65 4.14 1d2gB1 CYS 282 H -0.33 0.09 0.19 -0.55 8.50 7.90 1d2gB1 CYS 282 HA -0.45 0.16 0.66 -0.75 4.58 4.19 1d2gB1 CYS 282 HB2 -0.16 -0.02 0.14 -0.04 2.97 2.89 1d2gB1 CYS 282 HB3 -0.33 -0.05 0.01 -0.04 2.97 2.55 1d2gB1 TYR 283 H -0.34 0.15 0.03 -0.55 8.29 7.57 1d2gB1 TYR 283 HA -0.37 0.09 0.93 -0.75 4.56 4.46 1d2gB1 TYR 283 HB2 -0.51 -0.00 0.01 -0.04 3.06 2.52 1d2gB1 TYR 283 HB3 -0.30 0.06 -0.13 -0.04 2.98 2.56 1d2gB1 TYR 283 HD2 -0.20 -0.01 -0.19 -0.04 7.15 6.70 1d2gB1 TYR 283 HE2 -0.03 0.03 -0.19 -0.04 6.85 6.62 1d2gB1 PHE 284 H -0.25 0.74 0.31 -0.55 8.34 8.59 1d2gB1 PHE 284 HA -0.37 0.49 0.94 -0.75 4.62 4.92 1d2gB1 PHE 284 HB2 -1.02 -0.03 0.08 -0.04 3.15 2.14 1d2gB1 PHE 284 HB3 -0.58 0.00 -0.06 -0.04 3.06 2.38 1d2gB1 PHE 284 HD2 -0.33 0.13 -0.08 -0.04 7.28 6.97 1d2gB1 PHE 284 HE2 -1.04 -0.09 -0.03 -0.04 7.38 6.18 1d2gB1 PHE 284 HZ -0.42 0.01 -0.02 -0.04 7.32 6.84 1d2gB1 ILE 285 H -0.18 0.58 0.23 -0.55 8.25 8.34 1d2gB1 ILE 285 HA -0.02 0.05 0.96 -0.75 4.18 4.43 1d2gB1 ILE 285 HB -0.21 0.01 0.07 -0.04 1.89 1.73 1d2gB1 ILE 285 HG12 -0.13 -0.15 -0.16 -0.04 1.49 1.01 1d2gB1 ILE 285 HG13 -0.27 -0.08 -0.53 -0.04 1.21 0.29 1d2gB1 ILE 285 HG23 0.07 -0.01 -0.26 -0.04 0.93 0.69 1d2gB1 ILE 285 HD13 -0.81 0.07 -0.06 -0.04 0.88 0.05 1d2gB1 HIS 286 H 0.23 0.84 0.37 -0.55 8.41 9.31 1d2gB1 HIS 286 HA -0.05 0.25 1.13 -0.75 4.63 5.19 1d2gB1 HIS 286 HB2 0.14 0.01 0.19 -0.04 3.26 3.56 1d2gB1 HIS 286 HB3 -0.14 0.02 -0.04 -0.04 3.20 3.00 1d2gB1 HIS 286 HD2 -0.03 0.05 -0.11 -0.04 6.97 6.84 1d2gB1 HIS 286 HE1 0.29 0.00 -0.10 -0.04 7.75 7.91 1d2gB1 VAL 287 H -0.03 0.62 0.33 -0.55 8.24 8.61 1d2gB1 VAL 287 HA 0.04 0.29 1.17 -0.75 4.13 4.88 1d2gB1 VAL 287 HB 0.11 -0.06 0.03 -0.04 2.12 2.17 1d2gB1 VAL 287 HG13 0.13 -0.01 -0.01 -0.04 0.97 1.05 1d2gB1 VAL 287 HG23 -0.04 0.02 -0.13 -0.04 0.95 0.75 1d2gB1 LEU 288 H -0.05 0.63 0.37 -0.55 8.37 8.78 1d2gB1 LEU 288 HA -0.17 0.31 0.98 -0.75 4.35 4.71 1d2gB1 LEU 288 HB2 -0.25 -0.02 0.04 -0.04 1.64 1.37 1d2gB1 LEU 288 HB3 -0.62 -0.02 -0.07 -0.04 1.64 0.88 1d2gB1 LEU 288 HG 0.14 0.01 -0.10 -0.04 1.64 1.65 1d2gB1 LEU 288 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.67 1d2gB1 LEU 288 HD23 -0.08 0.04 -0.34 -0.04 0.89 0.47 1d2gB1 LYS 289 H -0.21 0.23 0.21 -0.55 8.42 8.10 1d2gB1 LYS 289 HA -0.09 0.42 1.08 -0.75 4.32 4.98 1d2gB1 LYS 289 HB2 -0.03 0.01 -0.09 -0.04 1.87 1.71 1d2gB1 LYS 289 HB3 -0.04 -0.15 0.19 -0.04 1.79 1.75 1d2gB1 LYS 289 HG2 0.00 -0.10 -0.23 -0.04 1.46 1.09 1d2gB1 LYS 289 HG3 0.01 0.33 -0.17 -0.04 1.46 1.59 1d2gB1 LYS 289 HD2 0.13 0.03 -0.06 -0.04 1.69 1.75 1d2gB1 LYS 289 HD3 0.08 -0.12 -0.04 -0.04 1.68 1.56 1d2gB1 LYS 289 HE2 0.05 -0.10 -0.00 -0.04 2.99 2.90 1d2gB1 LYS 289 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1d2gB1 LYS 290 H -0.06 0.46 0.02 -0.55 8.42 8.28 1d2gB1 LYS 290 HA -0.07 0.02 0.45 -0.75 4.32 3.97 1d2gB1 LYS 290 HB2 0.18 0.06 -0.02 -0.04 1.87 2.05 1d2gB1 LYS 290 HB3 0.08 -0.10 0.14 -0.04 1.79 1.87 1d2gB1 LYS 290 HG2 0.12 -0.14 -0.19 -0.04 1.46 1.21 1d2gB1 LYS 290 HG3 0.28 -0.00 -0.02 -0.04 1.46 1.68 1d2gB1 LYS 290 HD2 0.29 0.01 -0.10 -0.04 1.69 1.84 1d2gB1 LYS 290 HD3 0.14 0.10 -0.57 -0.04 1.68 1.32 1d2gB1 LYS 290 HE2 0.09 0.02 -0.06 -0.04 2.99 3.00 1d2gB1 LYS 290 HE3 0.13 -0.15 -0.06 -0.04 2.99 2.86 1d2gB1 THR 291 H -0.03 0.17 0.40 -0.55 8.28 8.27 1d2gB1 THR 291 HA 0.01 0.09 0.47 -0.75 4.39 4.20 1d2gB1 THR 291 HB -0.00 -0.05 -0.13 -0.04 4.32 4.10 1d2gB1 THR 291 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.00 1d2gB1 GLY 292 H 0.05 0.24 -0.05 -0.55 8.43 8.12 1d2gB1 GLY 292 HA2 0.04 0.20 0.53 -0.51 4.01 4.26 1d2gB1 GLY 292 HA3 0.04 0.01 0.17 -0.51 4.01 3.72