============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 3 1.000 -61.643 -7.064 43.155 -99.200 -91.000 HIS 6 0.900 -59.193 -11.505 49.686 -99.200 -91.000 PHE 7 1.000 -62.132 -2.148 46.311 -99.200 -91.000 TYR 13 0.840 -56.725 -1.328 57.556 -99.200 -91.000 HIS 57 0.900 -28.838 3.057 52.959 -99.200 -91.000 TYR 60 0.840 -24.701 -0.109 62.675 -99.200 -91.000 HIS 61 0.900 -26.673 -7.108 59.234 -99.200 -91.000 PHE 62 1.000 -20.915 -2.699 51.758 -99.200 -91.000 HIS 75 0.900 -12.520 -2.657 67.200 -99.200 -91.000 TYR 76 0.840 -21.278 -3.573 66.409 -99.200 -91.000 PHE 94 1.000 -24.419 -0.290 51.695 -99.200 -91.000 PHE 102 1.000 -35.917 2.376 46.431 -99.200 -91.000 PHE 113 1.000 -51.153 -7.457 33.411 -99.200 -91.000 PHE 126 1.000 -34.399 16.236 53.558 -99.200 -91.000 TYR 142 0.840 -14.319 10.450 61.737 -99.200 -91.000 PHE 156 1.000 -41.284 22.550 49.512 -99.200 -91.000 TRP 165 1.040 -32.175 6.615 49.561 -99.200 -91.000 TRP6 165 1.020 -33.128 4.425 49.361 -99.200 -91.000 HIS 171 0.900 -25.641 18.203 57.367 -99.200 -91.000 TYR 173 0.840 -25.061 23.199 63.680 -99.200 -91.000 PHE 178 1.000 -19.489 13.076 63.421 -99.200 -91.000 TYR 200 0.840 -37.560 0.083 63.173 -99.200 -91.000 HIS 229 0.900 -33.929 -12.468 80.714 -99.200 -91.000 HIS 250 0.900 -51.128 8.235 65.442 -99.200 -91.000 PHE 268 1.000 -52.712 -0.671 51.817 -99.200 -91.000 PHE 282 1.000 -51.899 -3.520 69.051 -99.200 -91.000 HIS 289 0.900 -68.787 9.821 73.059 -99.200 -91.000 HIS 295 0.900 -68.530 2.067 62.705 -99.200 -91.000 HIS 307 0.900 -82.729 -1.753 68.623 -99.200 -91.000 TYR 312 0.840 -82.168 1.633 74.842 -99.200 -91.000 HIS 316 0.900 -82.798 6.127 76.584 -99.200 -91.000 PHE 320 1.000 -76.300 0.397 73.013 -99.200 -91.000 HIS 325 0.900 -57.145 -6.165 68.258 -99.200 -91.000 TYR 330 0.840 -62.574 -6.272 65.228 -99.200 -91.000 PHE 338 1.000 -84.251 -2.627 84.600 -99.200 -91.000 TYR 360 0.840 -61.813 -8.972 70.536 -99.200 -91.000 HIS 367 0.900 -66.445 -1.407 80.395 -99.200 -91.000 PHE 381 1.000 -83.171 -9.849 86.559 -99.200 -91.000 TRP 390 1.040 -70.855 -16.528 75.412 -99.200 -91.000 TRP6 390 1.020 -70.629 -14.525 76.650 -99.200 -91.000 PHE 391 1.000 -75.623 -13.329 78.164 -99.200 -91.000 PHE 396 1.000 -75.456 -13.290 83.264 -99.200 -91.000 TYR 412 0.840 -90.879 -12.989 79.936 -99.200 -91.000 HIS 416 0.900 -84.185 -20.225 77.059 -99.200 -91.000 HIS 423 0.900 -68.211 -8.771 96.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d2pB1 ASP 5 HA -0.03 -0.06 0.15 -0.75 4.63 3.94 3d2pB1 ASP 5 HB2 -0.13 0.03 0.03 -0.04 2.71 2.60 3d2pB1 ASP 5 HB3 -0.63 0.06 -0.06 -0.04 2.70 2.03 3d2pB1 SER 6 H -0.07 0.05 0.09 -0.55 8.46 7.99 3d2pB1 SER 6 HA 0.06 0.14 0.57 -0.75 4.49 4.50 3d2pB1 SER 6 HB2 0.06 -0.06 0.15 -0.04 3.95 4.05 3d2pB1 SER 6 HB3 0.01 0.11 0.15 -0.04 3.93 4.16 3d2pB1 PHE 7 H 0.23 0.16 0.18 -0.55 8.34 8.35 3d2pB1 PHE 7 HA 0.14 0.18 0.38 -0.75 4.62 4.57 3d2pB1 PHE 7 HB2 0.04 0.07 0.15 -0.04 3.15 3.37 3d2pB1 PHE 7 HB3 0.01 -0.08 0.18 -0.04 3.06 3.13 3d2pB1 PHE 7 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.16 3d2pB1 PHE 7 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.17 3d2pB1 PHE 7 HZ -0.18 0.05 -0.02 -0.04 7.32 7.12 3d2pB1 VAL 8 H 0.20 0.07 -0.06 -0.55 8.24 7.91 3d2pB1 VAL 8 HA 0.03 0.12 0.41 -0.75 4.13 3.93 3d2pB1 VAL 8 HB 0.07 -0.05 0.09 -0.04 2.12 2.19 3d2pB1 VAL 8 HG13 0.06 0.03 -0.10 -0.04 0.97 0.93 3d2pB1 VAL 8 HG23 0.15 0.02 0.05 -0.04 0.95 1.12 3d2pB1 ALA 9 H -0.02 0.03 -0.23 -0.55 8.40 7.63 3d2pB1 ALA 9 HA -0.01 0.06 0.34 -0.75 4.34 3.98 3d2pB1 ALA 9 HB3 -0.12 0.04 0.06 -0.04 1.41 1.34 3d2pB1 HIS 10 H -0.11 0.36 -0.43 -0.55 8.41 7.69 3d2pB1 HIS 10 HA -0.00 0.06 0.45 -0.75 4.63 4.39 3d2pB1 HIS 10 HB2 -0.08 0.07 0.12 -0.04 3.26 3.33 3d2pB1 HIS 10 HB3 -0.03 -0.02 0.02 -0.04 3.20 3.12 3d2pB1 HIS 10 HD2 0.03 -0.02 -0.04 -0.04 6.97 6.89 3d2pB1 HIS 10 HE1 0.04 0.14 -0.03 -0.04 7.75 7.86 3d2pB1 PHE 11 H -0.04 0.44 -0.05 -0.55 8.34 8.14 3d2pB1 PHE 11 HA -0.15 0.04 0.45 -0.75 4.62 4.20 3d2pB1 PHE 11 HB2 -0.76 0.04 0.11 -0.04 3.15 2.50 3d2pB1 PHE 11 HB3 -0.23 0.03 0.16 -0.04 3.06 2.97 3d2pB1 PHE 11 HD2 -0.13 0.01 -0.07 -0.04 7.28 7.05 3d2pB1 PHE 11 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 3d2pB1 PHE 11 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 3d2pB1 ARG 12 H 0.07 0.64 -0.08 -0.55 8.46 8.53 3d2pB1 ARG 12 HA 0.00 0.01 0.51 -0.75 4.34 4.11 3d2pB1 ARG 12 HB2 0.03 0.07 0.13 -0.04 1.90 2.09 3d2pB1 ARG 12 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 3d2pB1 ARG 12 HG2 0.13 -0.05 0.01 -0.04 1.67 1.72 3d2pB1 ARG 12 HG3 0.06 -0.04 -0.08 -0.04 1.67 1.57 3d2pB1 ARG 12 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 3d2pB1 ARG 12 HD3 0.04 0.02 0.03 -0.04 3.22 3.27 3d2pB1 GLU 13 H 0.03 0.31 -0.28 -0.55 8.60 8.11 3d2pB1 GLU 13 HA 0.03 0.08 0.65 -0.75 4.29 4.29 3d2pB1 GLU 13 HB2 0.09 -0.07 0.13 -0.04 2.09 2.19 3d2pB1 GLU 13 HB3 0.11 0.11 0.19 -0.04 1.99 2.36 3d2pB1 GLU 13 HG2 0.19 0.26 -0.05 -0.04 2.34 2.70 3d2pB1 GLU 13 HG3 0.17 -0.05 0.15 -0.04 2.34 2.57 3d2pB1 ALA 14 H -0.08 0.23 -0.14 -0.55 8.40 7.86 3d2pB1 ALA 14 HA 0.23 0.34 0.65 -0.75 4.34 4.81 3d2pB1 ALA 14 HB3 -0.10 -0.03 0.09 -0.04 1.41 1.33 3d2pB1 ALA 15 H -0.29 0.49 -0.03 -0.55 8.40 8.02 3d2pB1 ALA 15 HA -0.30 -0.02 0.27 -0.75 4.34 3.55 3d2pB1 ALA 15 HB3 -0.47 0.01 0.13 -0.04 1.41 1.04 3d2pB1 PRO 16 HA -0.08 -0.00 0.46 -0.51 4.44 4.32 3d2pB1 PRO 16 HB2 -0.34 0.08 -0.07 -0.04 2.28 1.92 3d2pB1 PRO 16 HB3 -0.14 -0.02 0.08 -0.04 2.02 1.89 3d2pB1 PRO 16 HG2 -0.17 0.15 0.02 -0.04 2.03 1.99 3d2pB1 PRO 16 HG3 -0.10 -0.02 0.08 -0.04 2.03 1.95 3d2pB1 PRO 16 HD2 -0.12 0.10 -0.18 -0.04 3.68 3.44 3d2pB1 PRO 16 HD3 -0.11 0.04 0.14 -0.04 3.65 3.68 3d2pB1 TYR 17 H 0.00 0.29 -0.43 -0.55 8.29 7.59 3d2pB1 TYR 17 HA 0.02 0.00 0.39 -0.75 4.56 4.22 3d2pB1 TYR 17 HB2 0.25 0.13 0.18 -0.04 3.06 3.58 3d2pB1 TYR 17 HB3 -0.01 0.04 0.09 -0.04 2.98 3.06 3d2pB1 TYR 17 HD2 0.02 0.10 -0.00 -0.04 7.15 7.23 3d2pB1 TYR 17 HE2 0.02 -0.11 -0.25 -0.04 6.85 6.47 3d2pB1 ILE 18 H 0.16 0.43 -0.08 -0.55 8.25 8.21 3d2pB1 ILE 18 HA 0.26 0.03 0.61 -0.75 4.18 4.33 3d2pB1 ILE 18 HB -0.03 0.07 0.18 -0.04 1.89 2.08 3d2pB1 ILE 18 HG12 -0.16 -0.03 0.01 -0.04 1.49 1.27 3d2pB1 ILE 18 HG13 0.04 0.07 0.01 -0.04 1.21 1.29 3d2pB1 ILE 18 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 3d2pB1 ILE 18 HD13 -0.24 -0.04 -0.11 -0.04 0.88 0.45 3d2pB1 ARG 19 H 0.02 0.45 0.04 -0.55 8.46 8.41 3d2pB1 ARG 19 HA 0.02 -0.02 0.50 -0.75 4.34 4.08 3d2pB1 ARG 19 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.91 3d2pB1 ARG 19 HB3 -0.01 0.21 0.16 -0.04 1.80 2.13 3d2pB1 ARG 19 HG2 0.00 -0.03 0.06 -0.04 1.67 1.67 3d2pB1 ARG 19 HG3 -0.01 -0.09 0.02 -0.04 1.67 1.55 3d2pB1 ARG 19 HD2 -0.00 0.07 -0.16 -0.04 3.22 3.09 3d2pB1 ARG 19 HD3 -0.00 -0.08 -0.03 -0.04 3.22 3.06 3d2pB1 GLN 20 H 0.06 0.29 -0.39 -0.55 8.47 7.88 3d2pB1 GLN 20 HA 0.02 0.03 0.27 -0.75 4.36 3.92 3d2pB1 GLN 20 HB2 0.10 0.08 0.09 -0.04 2.15 2.38 3d2pB1 GLN 20 HB3 0.04 -0.08 -0.01 -0.04 2.02 1.92 3d2pB1 GLN 20 HG2 -0.02 -0.09 -0.04 -0.04 2.40 2.21 3d2pB1 GLN 20 HG3 -0.03 0.47 0.05 -0.04 2.39 2.83 3d2pB1 GLN 20 HE21 -0.22 -0.03 -0.10 -0.04 6.97 6.58 3d2pB1 GLN 20 HE22 -0.23 -0.04 -0.22 -0.04 7.69 7.16 3d2pB1 MET 21 H 0.10 0.70 0.10 -0.55 8.47 8.83 3d2pB1 MET 21 HA 0.00 -0.04 0.44 -0.75 4.52 4.16 3d2pB1 MET 21 HB2 0.15 0.05 0.10 -0.04 2.15 2.42 3d2pB1 MET 21 HB3 0.03 -0.13 -0.04 -0.04 2.03 1.85 3d2pB1 MET 21 HG2 0.03 0.28 0.14 -0.04 2.63 3.03 3d2pB1 MET 21 HG3 -0.22 -0.10 -0.05 -0.04 2.56 2.16 3d2pB1 MET 21 HE3 -0.11 -0.03 -0.08 -0.04 2.10 1.83 3d2pB1 ARG 22 H 0.06 0.36 -0.23 -0.55 8.46 8.09 3d2pB1 ARG 22 HA 0.03 0.07 0.24 -0.75 4.34 3.93 3d2pB1 ARG 22 HB2 0.04 0.11 0.15 -0.04 1.90 2.16 3d2pB1 ARG 22 HB3 0.03 0.06 0.12 -0.04 1.80 1.96 3d2pB1 ARG 22 HG2 0.01 -0.06 -0.19 -0.04 1.67 1.39 3d2pB1 ARG 22 HG3 0.02 0.02 0.07 -0.04 1.67 1.74 3d2pB1 ARG 22 HD2 0.02 0.03 -0.01 -0.04 3.22 3.21 3d2pB1 ARG 22 HD3 0.02 -0.04 0.01 -0.04 3.22 3.16 3d2pB1 GLY 23 H 0.00 0.55 0.32 -0.55 8.43 8.76 3d2pB1 GLY 23 HA2 -0.01 -0.04 0.44 -0.51 4.01 3.89 3d2pB1 GLY 23 HA3 -0.01 0.06 0.71 -0.51 4.01 4.26 3d2pB1 THR 24 H -0.02 0.59 -0.21 -0.55 8.28 8.10 3d2pB1 THR 24 HA -0.06 -0.02 0.55 -0.75 4.39 4.10 3d2pB1 THR 24 HB -0.03 0.84 0.33 -0.04 4.32 5.43 3d2pB1 THR 24 HG23 -0.08 -0.10 -0.20 -0.04 1.22 0.80 3d2pB1 THR 25 H -0.09 0.07 0.29 -0.55 8.28 7.99 3d2pB1 THR 25 HA -0.06 0.35 1.17 -0.75 4.39 5.10 3d2pB1 THR 25 HB -0.08 -0.12 0.14 -0.04 4.32 4.22 3d2pB1 THR 25 HG23 -0.07 -0.02 -0.17 -0.04 1.22 0.92 3d2pB1 LEU 26 H -0.06 0.82 0.31 -0.55 8.37 8.90 3d2pB1 LEU 26 HA -0.09 0.19 0.94 -0.75 4.35 4.64 3d2pB1 LEU 26 HB2 -0.07 0.05 -0.20 -0.04 1.64 1.39 3d2pB1 LEU 26 HB3 -0.06 -0.01 0.04 -0.04 1.64 1.57 3d2pB1 LEU 26 HG -0.09 -0.02 -0.15 -0.04 1.64 1.34 3d2pB1 LEU 26 HD13 -0.07 0.00 -0.16 -0.04 0.93 0.66 3d2pB1 LEU 26 HD23 -0.08 -0.02 -0.44 -0.04 0.89 0.30 3d2pB1 VAL 27 H -0.12 0.66 0.32 -0.55 8.24 8.56 3d2pB1 VAL 27 HA -0.11 0.24 1.10 -0.75 4.13 4.60 3d2pB1 VAL 27 HB -0.15 -0.05 0.21 -0.04 2.12 2.10 3d2pB1 VAL 27 HG13 -0.13 -0.00 -0.11 -0.04 0.97 0.68 3d2pB1 VAL 27 HG23 -0.10 0.00 -0.09 -0.04 0.95 0.73 3d2pB1 ALA 28 H -0.13 0.70 0.36 -0.55 8.40 8.79 3d2pB1 ALA 28 HA -0.16 0.28 1.00 -0.75 4.34 4.72 3d2pB1 ALA 28 HB3 -0.08 -0.02 -0.00 -0.04 1.41 1.26 3d2pB1 GLY 29 H -0.20 0.71 0.34 -0.55 8.43 8.74 3d2pB1 GLY 29 HA2 -0.08 0.31 1.03 -0.51 4.01 4.76 3d2pB1 GLY 29 HA3 0.06 -0.08 0.36 -0.51 4.01 3.85 3d2pB1 ILE 30 H -0.09 0.71 0.14 -0.55 8.25 8.46 3d2pB1 ILE 30 HA 0.03 0.13 0.99 -0.75 4.18 4.58 3d2pB1 ILE 30 HB -0.05 -0.03 -0.03 -0.04 1.89 1.74 3d2pB1 ILE 30 HG12 -0.01 0.00 -0.14 -0.04 1.49 1.31 3d2pB1 ILE 30 HG13 -0.09 -0.03 -0.33 -0.04 1.21 0.71 3d2pB1 ILE 30 HG23 0.06 0.03 -0.18 -0.04 0.93 0.81 3d2pB1 ILE 30 HD13 -0.13 0.02 -0.13 -0.04 0.88 0.60 3d2pB1 ASP 31 H 0.05 0.60 0.28 -0.55 8.40 8.78 3d2pB1 ASP 31 HA 0.08 -0.09 0.56 -0.75 4.63 4.43 3d2pB1 ASP 31 HB2 0.03 0.21 0.27 -0.04 2.71 3.19 3d2pB1 ASP 31 HB3 0.03 -0.01 0.07 -0.04 2.70 2.75 3d2pB1 GLY 32 H 0.17 -0.03 0.15 -0.55 8.43 8.18 3d2pB1 GLY 32 HA2 0.26 0.22 0.44 -0.51 4.01 4.43 3d2pB1 GLY 32 HA3 0.32 0.02 0.27 -0.51 4.01 4.10 3d2pB1 ARG 33 H 0.06 -0.03 -0.25 -0.55 8.46 7.69 3d2pB1 ARG 33 HA 0.11 0.13 0.23 -0.75 4.34 4.06 3d2pB1 ARG 33 HB2 -0.07 -0.08 -0.01 -0.04 1.90 1.70 3d2pB1 ARG 33 HB3 -0.01 0.08 -0.04 -0.04 1.80 1.79 3d2pB1 ARG 33 HG2 -0.02 0.10 -0.01 -0.04 1.67 1.71 3d2pB1 ARG 33 HG3 0.05 -0.01 -0.04 -0.04 1.67 1.63 3d2pB1 ARG 33 HD2 -0.21 -0.05 -0.02 -0.04 3.22 2.91 3d2pB1 ARG 33 HD3 -0.44 -0.13 0.01 -0.04 3.22 2.62 3d2pB1 LEU 34 H 0.08 0.45 -0.59 -0.55 8.37 7.77 3d2pB1 LEU 34 HA 0.06 0.02 0.36 -0.75 4.35 4.03 3d2pB1 LEU 34 HB2 0.08 0.23 -0.04 -0.04 1.64 1.87 3d2pB1 LEU 34 HB3 0.08 0.02 -0.11 -0.04 1.64 1.60 3d2pB1 LEU 34 HG 0.04 -0.12 -0.16 -0.04 1.64 1.35 3d2pB1 LEU 34 HD13 0.05 0.01 -0.14 -0.04 0.93 0.81 3d2pB1 LEU 34 HD23 0.04 0.02 -0.23 -0.04 0.89 0.68 3d2pB1 LEU 35 H 0.11 0.44 -0.29 -0.55 8.37 8.09 3d2pB1 LEU 35 HA 0.12 0.10 0.56 -0.75 4.35 4.38 3d2pB1 LEU 35 HB2 0.07 0.08 0.20 -0.04 1.64 1.95 3d2pB1 LEU 35 HB3 0.08 0.05 0.15 -0.04 1.64 1.89 3d2pB1 LEU 35 HG 0.13 -0.08 -0.09 -0.04 1.64 1.56 3d2pB1 LEU 35 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.98 3d2pB1 LEU 35 HD23 0.28 0.02 -0.13 -0.04 0.89 1.02 3d2pB1 GLU 36 H 0.07 0.08 -0.40 -0.55 8.60 7.80 3d2pB1 GLU 36 HA 0.04 0.19 0.34 -0.75 4.29 4.11 3d2pB1 GLU 36 HB2 0.05 -0.02 -0.07 -0.04 2.09 2.01 3d2pB1 GLU 36 HB3 0.07 0.11 0.11 -0.04 1.99 2.24 3d2pB1 GLU 36 HG2 0.09 0.00 -0.36 -0.04 2.34 2.04 3d2pB1 GLU 36 HG3 0.07 -0.07 -0.01 -0.04 2.34 2.29 3d2pB1 GLY 37 H 0.04 0.03 0.10 -0.55 8.43 8.05 3d2pB1 GLY 37 HA2 0.02 0.23 0.18 -0.51 4.01 3.93 3d2pB1 GLY 37 HA3 0.03 -0.03 0.43 -0.51 4.01 3.93 3d2pB1 GLY 38 H 0.02 0.17 0.17 -0.55 8.43 8.24 3d2pB1 GLY 38 HA2 0.00 0.16 0.61 -0.51 4.01 4.27 3d2pB1 GLY 38 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 3d2pB1 THR 39 H 0.03 -0.03 -0.24 -0.55 8.28 7.49 3d2pB1 THR 39 HA 0.03 0.10 0.22 -0.75 4.39 3.98 3d2pB1 THR 39 HB 0.04 0.08 0.01 -0.04 4.32 4.41 3d2pB1 THR 39 HG23 0.03 -0.00 0.05 -0.04 1.22 1.25 3d2pB1 LEU 40 H 0.04 0.01 -0.25 -0.55 8.37 7.63 3d2pB1 LEU 40 HA 0.10 0.04 0.31 -0.75 4.35 4.05 3d2pB1 LEU 40 HB2 0.05 -0.16 -0.13 -0.04 1.64 1.35 3d2pB1 LEU 40 HB3 0.01 0.08 -0.08 -0.04 1.64 1.61 3d2pB1 LEU 40 HG 0.09 -0.13 -0.19 -0.04 1.64 1.37 3d2pB1 LEU 40 HD13 -0.01 0.04 -0.20 -0.04 0.93 0.71 3d2pB1 LEU 40 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.79 3d2pB1 ASN 41 H -0.01 0.25 -0.23 -0.55 8.53 7.99 3d2pB1 ASN 41 HA -0.07 0.07 0.39 -0.75 4.76 4.40 3d2pB1 ASN 41 HB2 -0.02 0.07 0.07 -0.04 2.88 2.96 3d2pB1 ASN 41 HB3 -0.04 0.03 -0.02 -0.04 2.79 2.73 3d2pB1 ASN 41 HD21 -0.03 0.01 -0.00 -0.04 7.03 6.97 3d2pB1 ASN 41 HD22 -0.02 -0.05 0.05 -0.04 7.74 7.68 3d2pB1 LYS 42 H 0.01 0.35 -0.23 -0.55 8.42 7.99 3d2pB1 LYS 42 HA -0.00 0.05 0.52 -0.75 4.32 4.14 3d2pB1 LYS 42 HB2 0.03 0.12 0.19 -0.04 1.87 2.16 3d2pB1 LYS 42 HB3 0.02 -0.12 0.02 -0.04 1.79 1.68 3d2pB1 LYS 42 HG2 0.00 0.09 0.05 -0.04 1.46 1.56 3d2pB1 LYS 42 HG3 0.01 -0.08 -0.05 -0.04 1.46 1.30 3d2pB1 LYS 42 HD2 -0.00 0.05 0.00 -0.04 1.69 1.70 3d2pB1 LYS 42 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3d2pB1 LYS 42 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.89 3d2pB1 LYS 42 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 3d2pB1 LEU 43 H 0.05 0.73 0.04 -0.55 8.37 8.65 3d2pB1 LEU 43 HA 0.08 -0.06 0.36 -0.75 4.35 3.98 3d2pB1 LEU 43 HB2 0.11 0.11 0.07 -0.04 1.64 1.90 3d2pB1 LEU 43 HB3 0.23 0.09 -0.02 -0.04 1.64 1.89 3d2pB1 LEU 43 HG 0.16 -0.02 -0.05 -0.04 1.64 1.69 3d2pB1 LEU 43 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.92 3d2pB1 LEU 43 HD23 0.17 -0.02 -0.14 -0.04 0.89 0.86 3d2pB1 ALA 44 H 0.01 0.63 -0.21 -0.55 8.40 8.28 3d2pB1 ALA 44 HA -0.03 -0.01 0.27 -0.75 4.34 3.81 3d2pB1 ALA 44 HB3 -0.34 0.03 -0.08 -0.04 1.41 0.98 3d2pB1 ALA 45 H -0.03 0.47 -0.18 -0.55 8.40 8.10 3d2pB1 ALA 45 HA -0.04 0.08 0.39 -0.75 4.34 4.01 3d2pB1 ALA 45 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 3d2pB1 ASP 46 H 0.03 0.48 -0.18 -0.55 8.40 8.18 3d2pB1 ASP 46 HA 0.03 0.05 0.44 -0.75 4.63 4.39 3d2pB1 ASP 46 HB2 0.05 0.10 0.13 -0.04 2.71 2.96 3d2pB1 ASP 46 HB3 0.06 -0.07 -0.07 -0.04 2.70 2.58 3d2pB1 ILE 47 H 0.10 0.81 0.03 -0.55 8.25 8.64 3d2pB1 ILE 47 HA 0.10 -0.02 0.47 -0.75 4.18 3.98 3d2pB1 ILE 47 HB 0.26 0.10 0.08 -0.04 1.89 2.29 3d2pB1 ILE 47 HG12 0.11 -0.02 -0.04 -0.04 1.49 1.49 3d2pB1 ILE 47 HG13 0.14 -0.01 0.01 -0.04 1.21 1.31 3d2pB1 ILE 47 HG23 0.27 -0.00 -0.17 -0.04 0.93 0.99 3d2pB1 ILE 47 HD13 0.20 -0.04 -0.12 -0.04 0.88 0.89 3d2pB1 GLY 48 H 0.05 0.63 -0.29 -0.55 8.43 8.27 3d2pB1 GLY 48 HA2 0.05 0.00 0.35 -0.51 4.01 3.90 3d2pB1 GLY 48 HA3 0.01 0.11 0.27 -0.51 4.01 3.89 3d2pB1 LEU 49 H 0.03 0.45 -0.11 -0.55 8.37 8.18 3d2pB1 LEU 49 HA 0.01 0.01 0.39 -0.75 4.35 4.01 3d2pB1 LEU 49 HB2 0.03 0.11 0.23 -0.04 1.64 1.97 3d2pB1 LEU 49 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.52 3d2pB1 LEU 49 HG -0.00 0.06 0.08 -0.04 1.64 1.73 3d2pB1 LEU 49 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 3d2pB1 LEU 49 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 3d2pB1 LEU 50 H 0.07 0.54 -0.07 -0.55 8.37 8.36 3d2pB1 LEU 50 HA 0.12 -0.01 0.41 -0.75 4.35 4.12 3d2pB1 LEU 50 HB2 0.08 0.17 0.06 -0.04 1.64 1.91 3d2pB1 LEU 50 HB3 0.08 -0.03 -0.08 -0.04 1.64 1.57 3d2pB1 LEU 50 HG 0.10 0.22 -0.02 -0.04 1.64 1.90 3d2pB1 LEU 50 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 3d2pB1 LEU 50 HD23 0.25 -0.02 -0.09 -0.04 0.89 0.98 3d2pB1 SER 51 H 0.06 0.48 -0.35 -0.55 8.46 8.10 3d2pB1 SER 51 HA 0.04 0.13 0.42 -0.75 4.49 4.33 3d2pB1 SER 51 HB2 0.06 -0.10 0.10 -0.04 3.95 3.97 3d2pB1 SER 51 HB3 0.05 0.24 0.23 -0.04 3.93 4.41 3d2pB1 GLN 52 H 0.03 0.36 -0.13 -0.55 8.47 8.18 3d2pB1 GLN 52 HA 0.02 0.07 0.45 -0.75 4.36 4.15 3d2pB1 GLN 52 HB2 0.02 0.01 0.18 -0.04 2.15 2.32 3d2pB1 GLN 52 HB3 0.01 -0.09 0.07 -0.04 2.02 1.97 3d2pB1 GLN 52 HG2 0.01 -0.00 0.00 -0.04 2.40 2.37 3d2pB1 GLN 52 HG3 0.02 0.10 -0.02 -0.04 2.39 2.45 3d2pB1 GLN 52 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.84 3d2pB1 GLN 52 HE22 0.00 0.09 -0.09 -0.04 7.69 7.66 3d2pB1 LEU 53 H 0.04 0.52 -0.13 -0.55 8.37 8.24 3d2pB1 LEU 53 HA 0.02 0.07 0.74 -0.75 4.35 4.42 3d2pB1 LEU 53 HB2 0.09 0.04 0.07 -0.04 1.64 1.80 3d2pB1 LEU 53 HB3 0.05 -0.05 0.15 -0.04 1.64 1.75 3d2pB1 LEU 53 HG 0.01 0.30 -0.04 -0.04 1.64 1.87 3d2pB1 LEU 53 HD13 -0.13 -0.04 -0.08 -0.04 0.93 0.64 3d2pB1 LEU 53 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 3d2pB1 GLY 54 H 0.03 0.44 -0.55 -0.55 8.43 7.80 3d2pB1 GLY 54 HA2 0.02 0.09 0.29 -0.51 4.01 3.90 3d2pB1 GLY 54 HA3 0.02 -0.04 0.43 -0.51 4.01 3.91 3d2pB1 ILE 55 H 0.04 0.42 -0.14 -0.55 8.25 8.02 3d2pB1 ILE 55 HA 0.01 0.15 0.71 -0.75 4.18 4.29 3d2pB1 ILE 55 HB 0.04 -0.04 -0.13 -0.04 1.89 1.72 3d2pB1 ILE 55 HG12 0.03 0.02 -0.16 -0.04 1.49 1.35 3d2pB1 ILE 55 HG13 0.08 0.06 -0.31 -0.04 1.21 0.99 3d2pB1 ILE 55 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 3d2pB1 ILE 55 HD13 0.17 -0.02 -0.06 -0.04 0.88 0.93 3d2pB1 ARG 56 H -0.02 0.68 0.27 -0.55 8.46 8.84 3d2pB1 ARG 56 HA -0.01 0.15 0.64 -0.75 4.34 4.36 3d2pB1 ARG 56 HB2 -0.04 0.03 0.17 -0.04 1.90 2.01 3d2pB1 ARG 56 HB3 -0.04 -0.11 -0.03 -0.04 1.80 1.58 3d2pB1 ARG 56 HG2 -0.03 0.08 -0.09 -0.04 1.67 1.59 3d2pB1 ARG 56 HG3 -0.02 0.05 -0.10 -0.04 1.67 1.55 3d2pB1 ARG 56 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.07 3d2pB1 ARG 56 HD3 -0.04 0.17 -0.50 -0.04 3.22 2.81 3d2pB1 LEU 57 H -0.01 0.30 0.18 -0.55 8.37 8.29 3d2pB1 LEU 57 HA -0.03 0.28 0.96 -0.75 4.35 4.80 3d2pB1 LEU 57 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 3d2pB1 LEU 57 HB3 0.02 -0.09 -0.14 -0.04 1.64 1.38 3d2pB1 LEU 57 HG 0.01 0.08 -0.61 -0.04 1.64 1.08 3d2pB1 LEU 57 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 3d2pB1 LEU 57 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 3d2pB1 VAL 58 H -0.07 0.56 0.36 -0.55 8.24 8.54 3d2pB1 VAL 58 HA -0.06 0.19 1.02 -0.75 4.13 4.52 3d2pB1 VAL 58 HB -0.10 -0.04 0.15 -0.04 2.12 2.09 3d2pB1 VAL 58 HG13 -0.12 -0.02 -0.18 -0.04 0.97 0.60 3d2pB1 VAL 58 HG23 -0.10 0.02 -0.21 -0.04 0.95 0.61 3d2pB1 LEU 59 H -0.12 0.85 0.40 -0.55 8.37 8.96 3d2pB1 LEU 59 HA -0.22 0.17 1.07 -0.75 4.35 4.61 3d2pB1 LEU 59 HB2 -0.35 0.01 0.17 -0.04 1.64 1.43 3d2pB1 LEU 59 HB3 -0.51 -0.09 -0.01 -0.04 1.64 0.99 3d2pB1 LEU 59 HG -0.01 0.08 -0.18 -0.04 1.64 1.49 3d2pB1 LEU 59 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 3d2pB1 LEU 59 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.65 3d2pB1 ILE 60 H -0.31 0.50 0.34 -0.55 8.25 8.23 3d2pB1 ILE 60 HA -0.51 0.48 1.06 -0.75 4.18 4.46 3d2pB1 ILE 60 HB -0.17 -0.10 0.13 -0.04 1.89 1.71 3d2pB1 ILE 60 HG12 -0.21 0.11 -0.36 -0.04 1.49 0.99 3d2pB1 ILE 60 HG13 -0.20 0.02 -0.46 -0.04 1.21 0.53 3d2pB1 ILE 60 HG23 -0.20 0.01 -0.20 -0.04 0.93 0.50 3d2pB1 ILE 60 HD13 -0.11 -0.03 -0.20 -0.04 0.88 0.50 3d2pB1 HIS 61 H -0.50 0.31 0.23 -0.55 8.41 7.90 3d2pB1 HIS 61 HA -0.14 0.27 0.83 -0.75 4.63 4.83 3d2pB1 HIS 61 HB2 0.01 -0.04 0.14 -0.04 3.26 3.33 3d2pB1 HIS 61 HB3 -0.27 0.02 0.04 -0.04 3.20 2.95 3d2pB1 HIS 61 HD2 -0.37 0.10 -0.02 -0.04 6.97 6.63 3d2pB1 HIS 61 HE1 0.11 -0.06 -0.08 -0.04 7.75 7.67 3d2pB1 GLY 62 H 0.16 0.26 0.32 -0.55 8.43 8.62 3d2pB1 GLY 62 HA2 -0.04 0.20 0.92 -0.51 4.01 4.58 3d2pB1 GLY 62 HA3 0.04 -0.14 0.46 -0.51 4.01 3.86 3d2pB1 ALA 63 H 0.10 -0.22 0.36 -0.55 8.40 8.09 3d2pB1 ALA 63 HA 0.20 0.13 0.79 -0.75 4.34 4.70 3d2pB1 ALA 63 HB3 0.31 0.10 -0.11 -0.04 1.41 1.67 3d2pB1 TYR 64 H 0.18 -0.09 0.29 -0.55 8.29 8.12 3d2pB1 TYR 64 HA 0.04 0.21 0.42 -0.75 4.56 4.46 3d2pB1 TYR 64 HB2 -0.03 -0.08 0.19 -0.04 3.06 3.10 3d2pB1 TYR 64 HB3 -0.01 0.11 0.01 -0.04 2.98 3.05 3d2pB1 TYR 64 HD2 0.08 -0.00 0.01 -0.04 7.15 7.19 3d2pB1 TYR 64 HE2 0.08 0.15 0.04 -0.04 6.85 7.08 3d2pB1 HIS 65 H 0.30 -0.00 -0.08 -0.55 8.41 8.08 3d2pB1 HIS 65 HA 0.08 0.16 0.44 -0.75 4.63 4.55 3d2pB1 HIS 65 HB2 0.10 -0.07 0.05 -0.04 3.26 3.30 3d2pB1 HIS 65 HB3 0.06 0.13 0.02 -0.04 3.20 3.36 3d2pB1 HIS 65 HD2 0.09 -0.17 0.08 -0.04 6.97 6.93 3d2pB1 HIS 65 HE1 0.03 0.07 0.01 -0.04 7.75 7.81 3d2pB1 PHE 66 H 0.18 0.01 -0.26 -0.55 8.34 7.72 3d2pB1 PHE 66 HA -0.07 0.12 0.46 -0.75 4.62 4.38 3d2pB1 PHE 66 HB2 -0.35 -0.00 0.04 -0.04 3.15 2.80 3d2pB1 PHE 66 HB3 -0.77 0.02 0.10 -0.04 3.06 2.37 3d2pB1 PHE 66 HD2 -0.28 -0.00 -0.14 -0.04 7.28 6.82 3d2pB1 PHE 66 HE2 0.03 0.05 -0.04 -0.04 7.38 7.38 3d2pB1 PHE 66 HZ 0.09 0.05 -0.02 -0.04 7.32 7.39 3d2pB1 LEU 67 H 0.07 0.46 -0.13 -0.55 8.37 8.23 3d2pB1 LEU 67 HA -0.13 0.09 0.50 -0.75 4.35 4.06 3d2pB1 LEU 67 HB2 0.03 0.02 0.13 -0.04 1.64 1.77 3d2pB1 LEU 67 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.59 3d2pB1 LEU 67 HG 0.13 0.11 0.08 -0.04 1.64 1.91 3d2pB1 LEU 67 HD13 0.15 -0.04 -0.10 -0.04 0.93 0.90 3d2pB1 LEU 67 HD23 0.15 0.00 -0.10 -0.04 0.89 0.90 3d2pB1 ASP 68 H -0.02 0.37 -0.26 -0.55 8.40 7.93 3d2pB1 ASP 68 HA -0.06 0.05 0.43 -0.75 4.63 4.30 3d2pB1 ASP 68 HB2 -0.01 -0.02 0.22 -0.04 2.71 2.86 3d2pB1 ASP 68 HB3 -0.02 0.00 0.01 -0.04 2.70 2.65 3d2pB1 ARG 69 H -0.07 0.60 0.04 -0.55 8.46 8.47 3d2pB1 ARG 69 HA -0.06 0.03 0.56 -0.75 4.34 4.11 3d2pB1 ARG 69 HB2 -0.05 0.14 0.21 -0.04 1.90 2.16 3d2pB1 ARG 69 HB3 -0.17 0.04 0.07 -0.04 1.80 1.70 3d2pB1 ARG 69 HG2 -0.04 0.02 0.01 -0.04 1.67 1.62 3d2pB1 ARG 69 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 3d2pB1 ARG 69 HD2 0.02 -0.00 0.00 -0.04 3.22 3.19 3d2pB1 ARG 69 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.16 3d2pB1 LEU 70 H -0.39 0.49 -0.12 -0.55 8.37 7.80 3d2pB1 LEU 70 HA -0.21 0.01 0.30 -0.75 4.35 3.70 3d2pB1 LEU 70 HB2 -0.78 0.26 0.18 -0.04 1.64 1.26 3d2pB1 LEU 70 HB3 -0.27 0.01 -0.01 -0.04 1.64 1.33 3d2pB1 LEU 70 HG -0.49 -0.02 0.01 -0.04 1.64 1.09 3d2pB1 LEU 70 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 3d2pB1 LEU 70 HD23 -0.14 -0.00 0.02 -0.04 0.89 0.73 3d2pB1 ALA 71 H -0.13 0.40 -0.31 -0.55 8.40 7.81 3d2pB1 ALA 71 HA -0.07 0.00 0.49 -0.75 4.34 4.01 3d2pB1 ALA 71 HB3 -0.08 0.02 0.12 -0.04 1.41 1.44 3d2pB1 ALA 72 H -0.07 0.46 0.04 -0.55 8.40 8.28 3d2pB1 ALA 72 HA -0.05 0.01 0.25 -0.75 4.34 3.79 3d2pB1 ALA 72 HB3 -0.04 -0.00 0.14 -0.04 1.41 1.46 3d2pB1 ALA 73 H -0.07 0.67 -0.15 -0.55 8.40 8.31 3d2pB1 ALA 73 HA -0.03 -0.04 0.22 -0.75 4.34 3.74 3d2pB1 ALA 73 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 3d2pB1 GLN 74 H -0.05 0.55 -0.81 -0.55 8.47 7.62 3d2pB1 GLN 74 HA -0.02 0.13 0.89 -0.75 4.36 4.60 3d2pB1 GLN 74 HB2 -0.02 -0.09 0.20 -0.04 2.15 2.20 3d2pB1 GLN 74 HB3 -0.03 -0.01 -0.07 -0.04 2.02 1.87 3d2pB1 GLN 74 HG2 -0.04 0.29 0.19 -0.04 2.40 2.80 3d2pB1 GLN 74 HG3 -0.02 -0.13 0.16 -0.04 2.39 2.36 3d2pB1 GLN 74 HE21 -0.02 -0.08 -0.01 -0.04 6.97 6.82 3d2pB1 GLN 74 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 3d2pB1 GLY 75 H -0.03 0.62 0.05 -0.55 8.43 8.53 3d2pB1 GLY 75 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 3d2pB1 GLY 75 HA3 -0.01 0.02 0.13 -0.51 4.01 3.63 3d2pB1 ARG 76 H -0.03 0.37 -0.35 -0.55 8.46 7.90 3d2pB1 ARG 76 HA -0.02 0.11 0.83 -0.75 4.34 4.51 3d2pB1 ARG 76 HB2 -0.02 -0.05 -0.09 -0.04 1.90 1.71 3d2pB1 ARG 76 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 3d2pB1 ARG 76 HG2 -0.02 0.24 0.08 -0.04 1.67 1.93 3d2pB1 ARG 76 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.63 3d2pB1 ARG 76 HD2 0.01 -0.10 -0.01 -0.04 3.22 3.08 3d2pB1 ARG 76 HD3 0.00 0.02 0.02 -0.04 3.22 3.21 3d2pB1 THR 77 H -0.06 0.16 0.14 -0.55 8.28 7.97 3d2pB1 THR 77 HA -0.10 0.14 0.61 -0.75 4.39 4.28 3d2pB1 THR 77 HB -0.08 0.01 0.06 -0.04 4.32 4.27 3d2pB1 THR 77 HG23 -0.04 0.02 0.01 -0.04 1.22 1.17 3d2pB1 PRO 78 HA -0.26 0.03 0.47 -0.51 4.44 4.16 3d2pB1 PRO 78 HB2 -0.02 -0.03 -0.07 -0.04 2.28 2.12 3d2pB1 PRO 78 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 3d2pB1 PRO 78 HG2 0.00 -0.01 0.13 -0.04 2.03 2.11 3d2pB1 PRO 78 HG3 -0.03 0.02 0.13 -0.04 2.03 2.11 3d2pB1 PRO 78 HD2 -0.08 0.06 0.23 -0.04 3.68 3.85 3d2pB1 PRO 78 HD3 -0.09 0.25 0.27 -0.04 3.65 4.04 3d2pB1 HIS 79 H -0.15 0.15 0.20 -0.55 8.41 8.07 3d2pB1 HIS 79 HA 0.04 0.18 0.89 -0.75 4.63 4.99 3d2pB1 HIS 79 HB2 -0.06 -0.06 0.06 -0.04 3.26 3.16 3d2pB1 HIS 79 HB3 -0.01 0.06 0.02 -0.04 3.20 3.22 3d2pB1 HIS 79 HD2 -0.00 -0.00 -0.05 -0.04 6.97 6.87 3d2pB1 HIS 79 HE1 -0.02 -0.06 0.02 -0.04 7.75 7.64 3d2pB1 TYR 80 H 0.25 0.25 0.16 -0.55 8.29 8.40 3d2pB1 TYR 80 HA -0.02 0.29 0.84 -0.75 4.56 4.92 3d2pB1 TYR 80 HB2 -0.02 0.01 -0.02 -0.04 3.06 3.00 3d2pB1 TYR 80 HB3 -0.02 -0.12 -0.31 -0.04 2.98 2.49 3d2pB1 TYR 80 HD2 -0.05 0.14 -0.41 -0.04 7.15 6.78 3d2pB1 TYR 80 HE2 -0.13 -0.01 -0.10 -0.04 6.85 6.57 3d2pB1 CYS 81 H 0.08 0.61 -0.02 -0.55 8.50 8.62 3d2pB1 CYS 81 HA 0.05 0.17 0.74 -0.75 4.58 4.78 3d2pB1 CYS 81 HB2 0.01 -0.00 -0.28 -0.04 2.97 2.66 3d2pB1 CYS 81 HB3 0.00 0.04 0.08 -0.04 2.97 3.05 3d2pB1 ARG 82 H 0.05 0.24 0.09 -0.55 8.46 8.28 3d2pB1 ARG 82 HA 0.03 0.06 0.29 -0.75 4.34 3.97 3d2pB1 ARG 82 HB2 0.02 -0.05 -0.42 -0.04 1.90 1.41 3d2pB1 ARG 82 HB3 0.02 0.07 0.10 -0.04 1.80 1.95 3d2pB1 ARG 82 HG2 0.01 0.02 0.10 -0.04 1.67 1.77 3d2pB1 ARG 82 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 3d2pB1 ARG 82 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 3d2pB1 ARG 82 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 3d2pB1 GLY 83 H 0.11 0.01 -0.60 -0.55 8.43 7.40 3d2pB1 GLY 83 HA2 0.08 -0.05 0.23 -0.51 4.01 3.76 3d2pB1 GLY 83 HA3 0.07 0.25 0.80 -0.51 4.01 4.62 3d2pB1 LEU 84 H 0.08 0.41 -0.18 -0.55 8.37 8.13 3d2pB1 LEU 84 HA 0.19 0.21 1.16 -0.75 4.35 5.16 3d2pB1 LEU 84 HB2 0.05 0.07 0.02 -0.04 1.64 1.73 3d2pB1 LEU 84 HB3 0.03 0.11 -0.05 -0.04 1.64 1.68 3d2pB1 LEU 84 HG 0.18 -0.09 0.07 -0.04 1.64 1.76 3d2pB1 LEU 84 HD13 0.07 0.00 -0.13 -0.04 0.93 0.83 3d2pB1 LEU 84 HD23 0.08 -0.00 0.00 -0.04 0.89 0.93 3d2pB1 ARG 85 H -0.14 0.06 0.13 -0.55 8.46 7.96 3d2pB1 ARG 85 HA -1.05 0.11 0.35 -0.75 4.34 3.00 3d2pB1 ARG 85 HB2 -1.02 -0.09 0.10 -0.04 1.90 0.85 3d2pB1 ARG 85 HB3 -0.48 -0.02 -0.07 -0.04 1.80 1.19 3d2pB1 ARG 85 HG2 -0.59 0.26 -0.03 -0.04 1.67 1.27 3d2pB1 ARG 85 HG3 -1.28 -0.04 -0.05 -0.04 1.67 0.26 3d2pB1 ARG 85 HD2 -0.51 -0.06 -0.02 -0.04 3.22 2.60 3d2pB1 ARG 85 HD3 -0.64 -0.07 -0.06 -0.04 3.22 2.41 3d2pB1 VAL 86 H -0.29 0.73 0.39 -0.55 8.24 8.52 3d2pB1 VAL 86 HA -0.07 0.15 0.85 -0.75 4.13 4.31 3d2pB1 VAL 86 HB 0.01 -0.08 0.19 -0.04 2.12 2.20 3d2pB1 VAL 86 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 3d2pB1 VAL 86 HG23 -0.05 0.03 -0.03 -0.04 0.95 0.86 3d2pB1 THR 87 H 0.01 0.36 0.07 -0.55 8.28 8.17 3d2pB1 THR 87 HA -0.01 0.15 0.92 -0.75 4.39 4.70 3d2pB1 THR 87 HB 0.10 -0.00 -0.08 -0.04 4.32 4.30 3d2pB1 THR 87 HG23 0.06 -0.01 -0.18 -0.04 1.22 1.05 3d2pB1 ASP 88 H 0.04 0.20 0.06 -0.55 8.40 8.15 3d2pB1 ASP 88 HA 0.18 0.14 0.72 -0.75 4.63 4.92 3d2pB1 ASP 88 HB2 0.07 0.02 0.13 -0.04 2.71 2.88 3d2pB1 ASP 88 HB3 0.06 0.13 0.08 -0.04 2.70 2.92 3d2pB1 GLU 89 H 0.19 0.22 0.18 -0.55 8.60 8.64 3d2pB1 GLU 89 HA -0.38 0.09 0.42 -0.75 4.29 3.66 3d2pB1 GLU 89 HB2 0.07 0.04 0.19 -0.04 2.09 2.34 3d2pB1 GLU 89 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.02 3d2pB1 GLU 89 HG2 -0.12 0.02 -0.09 -0.04 2.34 2.11 3d2pB1 GLU 89 HG3 -0.31 0.01 0.08 -0.04 2.34 2.08 3d2pB1 THR 90 H -0.00 0.10 -0.20 -0.55 8.28 7.63 3d2pB1 THR 90 HA -0.02 0.11 0.40 -0.75 4.39 4.13 3d2pB1 THR 90 HB 0.00 -0.06 0.05 -0.04 4.32 4.27 3d2pB1 THR 90 HG23 -0.00 0.03 -0.15 -0.04 1.22 1.06 3d2pB1 SER 91 H 0.00 0.18 -0.17 -0.55 8.46 7.93 3d2pB1 SER 91 HA 0.01 0.10 0.39 -0.75 4.49 4.24 3d2pB1 SER 91 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 3d2pB1 SER 91 HB3 0.01 0.00 -0.08 -0.04 3.93 3.82 3d2pB1 LEU 92 H -0.02 0.53 -0.12 -0.55 8.37 8.21 3d2pB1 LEU 92 HA 0.01 0.00 0.36 -0.75 4.35 3.98 3d2pB1 LEU 92 HB2 -0.14 -0.00 -0.07 -0.04 1.64 1.39 3d2pB1 LEU 92 HB3 -0.24 0.13 0.07 -0.04 1.64 1.57 3d2pB1 LEU 92 HG -0.36 0.09 -0.03 -0.04 1.64 1.30 3d2pB1 LEU 92 HD13 -0.21 -0.02 -0.19 -0.04 0.93 0.47 3d2pB1 LEU 92 HD23 -0.00 -0.03 -0.20 -0.04 0.89 0.62 3d2pB1 GLY 93 H -0.07 0.62 -0.27 -0.55 8.43 8.16 3d2pB1 GLY 93 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 3d2pB1 GLY 93 HA3 -0.03 0.10 0.30 -0.51 4.01 3.87 3d2pB1 GLN 94 H 0.04 0.46 -0.12 -0.55 8.47 8.30 3d2pB1 GLN 94 HA 0.11 0.03 0.45 -0.75 4.36 4.20 3d2pB1 GLN 94 HB2 0.09 0.04 0.14 -0.04 2.15 2.38 3d2pB1 GLN 94 HB3 0.21 -0.08 0.04 -0.04 2.02 2.15 3d2pB1 GLN 94 HG2 0.09 -0.02 0.02 -0.04 2.40 2.45 3d2pB1 GLN 94 HG3 0.05 0.01 0.04 -0.04 2.39 2.45 3d2pB1 GLN 94 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.83 3d2pB1 GLN 94 HE22 0.01 0.00 -0.04 -0.04 7.69 7.63 3d2pB1 ALA 95 H 0.09 0.64 -0.25 -0.55 8.40 8.34 3d2pB1 ALA 95 HA 0.25 -0.06 0.45 -0.75 4.34 4.22 3d2pB1 ALA 95 HB3 0.13 0.02 0.07 -0.04 1.41 1.59 3d2pB1 GLN 96 H 0.07 0.62 -0.03 -0.55 8.47 8.59 3d2pB1 GLN 96 HA 0.09 0.00 0.43 -0.75 4.36 4.12 3d2pB1 GLN 96 HB2 0.03 0.20 0.12 -0.04 2.15 2.46 3d2pB1 GLN 96 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.98 3d2pB1 GLN 96 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.33 3d2pB1 GLN 96 HG3 0.02 -0.01 -0.03 -0.04 2.39 2.33 3d2pB1 GLN 96 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 3d2pB1 GLN 96 HE22 -0.03 -0.03 -0.07 -0.04 7.69 7.53 3d2pB1 GLN 97 H 0.11 0.32 -0.39 -0.55 8.47 7.96 3d2pB1 GLN 97 HA 0.06 0.04 0.36 -0.75 4.36 4.06 3d2pB1 GLN 97 HB2 0.15 0.15 0.18 -0.04 2.15 2.58 3d2pB1 GLN 97 HB3 0.10 -0.04 0.05 -0.04 2.02 2.08 3d2pB1 GLN 97 HG2 0.05 -0.04 0.02 -0.04 2.40 2.39 3d2pB1 GLN 97 HG3 0.06 0.23 0.11 -0.04 2.39 2.75 3d2pB1 GLN 97 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.91 3d2pB1 GLN 97 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 3d2pB1 PHE 98 H 0.26 0.44 -0.18 -0.55 8.34 8.31 3d2pB1 PHE 98 HA -0.18 0.01 0.34 -0.75 4.62 4.03 3d2pB1 PHE 98 HB2 -0.13 0.08 0.13 -0.04 3.15 3.19 3d2pB1 PHE 98 HB3 0.03 0.10 0.21 -0.04 3.06 3.36 3d2pB1 PHE 98 HD2 -0.50 0.04 -0.00 -0.04 7.28 6.77 3d2pB1 PHE 98 HE2 -0.16 0.11 0.07 -0.04 7.38 7.36 3d2pB1 PHE 98 HZ -0.05 -0.01 0.03 -0.04 7.32 7.25 3d2pB1 ALA 99 H 0.17 0.60 -0.08 -0.55 8.40 8.55 3d2pB1 ALA 99 HA 0.02 -0.03 0.39 -0.75 4.34 3.97 3d2pB1 ALA 99 HB3 0.20 0.03 0.04 -0.04 1.41 1.64 3d2pB1 GLY 100 H 0.02 0.43 -0.34 -0.55 8.43 7.99 3d2pB1 GLY 100 HA2 -0.02 0.01 0.46 -0.51 4.01 3.95 3d2pB1 GLY 100 HA3 -0.02 0.09 0.31 -0.51 4.01 3.89 3d2pB1 THR 101 H -0.10 0.53 0.00 -0.55 8.28 8.16 3d2pB1 THR 101 HA -0.10 -0.00 0.23 -0.75 4.39 3.76 3d2pB1 THR 101 HB -0.05 -0.03 0.10 -0.04 4.32 4.30 3d2pB1 THR 101 HG23 -0.04 0.02 0.12 -0.04 1.22 1.27 3d2pB1 VAL 102 H -0.45 0.70 -0.04 -0.55 8.24 7.90 3d2pB1 VAL 102 HA -0.26 0.04 0.42 -0.75 4.13 3.58 3d2pB1 VAL 102 HB -0.80 0.08 0.11 -0.04 2.12 1.47 3d2pB1 VAL 102 HG13 -0.24 -0.02 -0.08 -0.04 0.97 0.60 3d2pB1 VAL 102 HG23 -0.78 0.00 0.07 -0.04 0.95 0.21 3d2pB1 ARG 103 H -0.19 0.56 -0.25 -0.55 8.46 8.03 3d2pB1 ARG 103 HA -0.80 -0.01 0.45 -0.75 4.34 3.23 3d2pB1 ARG 103 HB2 -0.06 0.10 0.15 -0.04 1.90 2.05 3d2pB1 ARG 103 HB3 -0.15 0.10 0.22 -0.04 1.80 1.93 3d2pB1 ARG 103 HG2 -0.29 -0.02 -0.20 -0.04 1.67 1.12 3d2pB1 ARG 103 HG3 -0.70 -0.04 -0.01 -0.04 1.67 0.88 3d2pB1 ARG 103 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 3d2pB1 ARG 103 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.07 3d2pB1 SER 104 H -0.16 0.57 0.00 -0.55 8.46 8.32 3d2pB1 SER 104 HA -0.14 0.01 0.37 -0.75 4.49 3.98 3d2pB1 SER 104 HB2 -0.10 0.10 0.15 -0.04 3.95 4.06 3d2pB1 SER 104 HB3 -0.09 -0.04 0.00 -0.04 3.93 3.76 3d2pB1 ARG 105 H -0.15 0.53 -0.16 -0.55 8.46 8.14 3d2pB1 ARG 105 HA -0.09 -0.01 0.29 -0.75 4.34 3.77 3d2pB1 ARG 105 HB2 -0.11 0.25 0.18 -0.04 1.90 2.18 3d2pB1 ARG 105 HB3 -0.07 0.03 0.00 -0.04 1.80 1.72 3d2pB1 ARG 105 HG2 -0.03 0.00 -0.02 -0.04 1.67 1.57 3d2pB1 ARG 105 HG3 -0.05 -0.05 0.05 -0.04 1.67 1.58 3d2pB1 ARG 105 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.12 3d2pB1 ARG 105 HD3 -0.07 0.07 0.01 -0.04 3.22 3.19 3d2pB1 PHE 106 H -0.14 0.56 -0.19 -0.55 8.34 8.01 3d2pB1 PHE 106 HA -0.17 -0.03 0.53 -0.75 4.62 4.20 3d2pB1 PHE 106 HB2 -0.45 0.01 0.10 -0.04 3.15 2.77 3d2pB1 PHE 106 HB3 -0.98 0.12 0.10 -0.04 3.06 2.25 3d2pB1 PHE 106 HD2 -0.19 0.00 -0.15 -0.04 7.28 6.90 3d2pB1 PHE 106 HE2 0.12 0.01 -0.14 -0.04 7.38 7.32 3d2pB1 PHE 106 HZ 0.15 0.03 -0.11 -0.04 7.32 7.35 3d2pB1 GLU 107 H -0.21 0.58 -0.06 -0.55 8.60 8.37 3d2pB1 GLU 107 HA -0.16 0.05 0.45 -0.75 4.29 3.88 3d2pB1 GLU 107 HB2 -0.12 0.03 0.11 -0.04 2.09 2.07 3d2pB1 GLU 107 HB3 -0.10 -0.02 0.06 -0.04 1.99 1.89 3d2pB1 GLU 107 HG2 -0.17 -0.04 -0.00 -0.04 2.34 2.09 3d2pB1 GLU 107 HG3 -0.22 0.21 -0.00 -0.04 2.34 2.29 3d2pB1 ALA 108 H -0.14 0.60 -0.10 -0.55 8.40 8.22 3d2pB1 ALA 108 HA -0.10 0.01 0.34 -0.75 4.34 3.84 3d2pB1 ALA 108 HB3 -0.09 0.02 0.05 -0.04 1.41 1.35 3d2pB1 ALA 109 H -0.21 0.40 -0.28 -0.55 8.40 7.76 3d2pB1 ALA 109 HA -0.13 0.01 0.34 -0.75 4.34 3.80 3d2pB1 ALA 109 HB3 -0.23 0.00 -0.00 -0.04 1.41 1.14 3d2pB1 LEU 110 H -0.44 0.64 -0.10 -0.55 8.37 7.93 3d2pB1 LEU 110 HA -0.26 -0.02 0.35 -0.75 4.35 3.66 3d2pB1 LEU 110 HB2 -0.57 0.07 0.14 -0.04 1.64 1.23 3d2pB1 LEU 110 HB3 -0.20 0.08 0.12 -0.04 1.64 1.60 3d2pB1 LEU 110 HG -0.09 -0.01 -0.05 -0.04 1.64 1.46 3d2pB1 LEU 110 HD13 -0.16 -0.04 -0.00 -0.04 0.93 0.69 3d2pB1 LEU 110 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 3d2pB1 CYS 111 H -0.15 0.63 -0.16 -0.55 8.50 8.27 3d2pB1 CYS 111 HA -0.07 -0.00 0.44 -0.75 4.58 4.19 3d2pB1 CYS 111 HB2 -0.08 -0.00 0.10 -0.04 2.97 2.94 3d2pB1 CYS 111 HB3 -0.08 0.06 0.14 -0.04 2.97 3.05 3d2pB1 GLY 112 H -0.10 0.44 -0.26 -0.55 8.43 7.95 3d2pB1 GLY 112 HA2 -0.06 0.08 0.53 -0.51 4.01 4.06 3d2pB1 GLY 112 HA3 -0.07 -0.09 0.33 -0.51 4.01 3.68 3d2pB1 SER 113 H -0.09 0.33 -0.44 -0.55 8.46 7.72 3d2pB1 SER 113 HA -0.07 0.04 0.79 -0.75 4.49 4.49 3d2pB1 SER 113 HB2 -0.07 -0.08 0.06 -0.04 3.95 3.82 3d2pB1 SER 113 HB3 -0.10 -0.01 0.02 -0.04 3.93 3.80 3d2pB1 VAL 114 H -0.07 0.11 0.20 -0.55 8.24 7.93 3d2pB1 VAL 114 HA -0.05 0.29 0.85 -0.75 4.13 4.47 3d2pB1 VAL 114 HB -0.10 0.06 0.08 -0.04 2.12 2.12 3d2pB1 VAL 114 HG13 -0.05 0.02 -0.07 -0.04 0.97 0.82 3d2pB1 VAL 114 HG23 -0.10 -0.02 -0.01 -0.04 0.95 0.78 3d2pB1 SER 115 H -0.05 0.14 0.17 -0.55 8.46 8.16 3d2pB1 SER 115 HA -0.04 0.14 0.58 -0.75 4.49 4.42 3d2pB1 SER 115 HB2 -0.01 0.00 0.01 -0.04 3.95 3.91 3d2pB1 SER 115 HB3 -0.02 0.06 -0.01 -0.04 3.93 3.93 3d2pB1 GLY 116 H -0.07 0.22 0.09 -0.55 8.43 8.13 3d2pB1 GLY 116 HA2 -0.18 0.09 0.14 -0.51 4.01 3.55 3d2pB1 GLY 116 HA3 -0.01 -0.01 0.54 -0.51 4.01 4.02 3d2pB1 PHE 117 H 0.20 0.08 0.16 -0.55 8.34 8.23 3d2pB1 PHE 117 HA -0.00 0.17 0.54 -0.75 4.62 4.57 3d2pB1 PHE 117 HB2 -0.01 -0.03 0.11 -0.04 3.15 3.17 3d2pB1 PHE 117 HB3 -0.01 0.02 -0.00 -0.04 3.06 3.03 3d2pB1 PHE 117 HD2 -0.00 0.01 0.03 -0.04 7.28 7.27 3d2pB1 PHE 117 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 3d2pB1 PHE 117 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 3d2pB1 ALA 118 H 0.12 -0.04 0.03 -0.55 8.40 7.96 3d2pB1 ALA 118 HA 0.06 0.13 0.68 -0.75 4.34 4.46 3d2pB1 ALA 118 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 3d2pB1 ARG 119 H 0.02 0.09 0.12 -0.55 8.46 8.14 3d2pB1 ARG 119 HA 0.00 0.13 0.60 -0.75 4.34 4.32 3d2pB1 ARG 119 HB2 0.01 -0.07 0.13 -0.04 1.90 1.92 3d2pB1 ARG 119 HB3 0.01 0.02 0.03 -0.04 1.80 1.81 3d2pB1 ARG 119 HG2 -0.00 0.00 0.01 -0.04 1.67 1.63 3d2pB1 ARG 119 HG3 -0.00 0.04 0.02 -0.04 1.67 1.69 3d2pB1 ARG 119 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 3d2pB1 ARG 119 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 3d2pB1 ALA 120 H -0.00 0.14 0.18 -0.55 8.40 8.18 3d2pB1 ALA 120 HA 0.00 0.16 0.76 -0.75 4.34 4.51 3d2pB1 ALA 120 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 3d2pB1 PRO 121 HA -0.00 0.01 0.68 -0.51 4.44 4.62 3d2pB1 PRO 121 HB2 0.00 0.18 0.02 -0.04 2.28 2.44 3d2pB1 PRO 121 HB3 0.00 -0.04 0.14 -0.04 2.02 2.08 3d2pB1 PRO 121 HG2 0.00 0.07 0.09 -0.04 2.03 2.15 3d2pB1 PRO 121 HG3 0.00 -0.01 0.08 -0.04 2.03 2.06 3d2pB1 PRO 121 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 3d2pB1 PRO 121 HD3 0.01 0.10 0.20 -0.04 3.65 3.91 3d2pB1 SER 122 H -0.01 0.01 0.13 -0.55 8.46 8.04 3d2pB1 SER 122 HA -0.02 0.15 0.50 -0.75 4.49 4.38 3d2pB1 SER 122 HB2 -0.02 0.01 0.04 -0.04 3.95 3.95 3d2pB1 SER 122 HB3 -0.02 0.02 0.11 -0.04 3.93 4.00 3d2pB1 VAL 123 H -0.01 0.14 0.09 -0.55 8.24 7.91 3d2pB1 VAL 123 HA 0.01 0.30 0.84 -0.75 4.13 4.53 3d2pB1 VAL 123 HB -0.00 -0.06 0.09 -0.04 2.12 2.11 3d2pB1 VAL 123 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 3d2pB1 VAL 123 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 3d2pB1 PRO 124 HA 0.02 0.00 0.37 -0.51 4.44 4.33 3d2pB1 PRO 124 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.23 3d2pB1 PRO 124 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 3d2pB1 PRO 124 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 3d2pB1 PRO 124 HG3 0.01 0.09 0.02 -0.04 2.03 2.11 3d2pB1 PRO 124 HD2 0.03 0.12 0.23 -0.04 3.68 4.01 3d2pB1 PRO 124 HD3 0.01 0.26 0.27 -0.04 3.65 4.15 3d2pB1 LEU 125 H 0.04 0.18 0.25 -0.55 8.37 8.29 3d2pB1 LEU 125 HA 0.11 0.34 1.04 -0.75 4.35 5.09 3d2pB1 LEU 125 HB2 0.12 0.08 -0.18 -0.04 1.64 1.61 3d2pB1 LEU 125 HB3 0.05 -0.06 0.05 -0.04 1.64 1.64 3d2pB1 LEU 125 HG 0.20 0.06 -0.09 -0.04 1.64 1.77 3d2pB1 LEU 125 HD13 0.28 -0.02 -0.15 -0.04 0.93 1.00 3d2pB1 LEU 125 HD23 0.01 -0.03 -0.34 -0.04 0.89 0.48 3d2pB1 VAL 126 H 0.16 0.64 0.35 -0.55 8.24 8.84 3d2pB1 VAL 126 HA 0.11 0.07 0.90 -0.75 4.13 4.45 3d2pB1 VAL 126 HB 0.12 0.11 -0.11 -0.04 2.12 2.20 3d2pB1 VAL 126 HG13 0.22 -0.01 -0.17 -0.04 0.97 0.96 3d2pB1 VAL 126 HG23 0.09 0.01 -0.15 -0.04 0.95 0.85 3d2pB1 SER 127 H 0.12 0.23 0.27 -0.55 8.46 8.54 3d2pB1 SER 127 HA 0.32 0.16 0.66 -0.75 4.49 4.88 3d2pB1 SER 127 HB2 0.11 -0.05 0.08 -0.04 3.95 4.06 3d2pB1 SER 127 HB3 0.14 -0.02 0.20 -0.04 3.93 4.21 3d2pB1 GLY 128 H -0.15 0.31 0.26 -0.55 8.43 8.30 3d2pB1 GLY 128 HA2 -0.20 0.10 0.35 -0.51 4.01 3.76 3d2pB1 GLY 128 HA3 -0.55 0.07 0.43 -0.51 4.01 3.44 3d2pB1 ASN 129 H -0.34 0.20 0.09 -0.55 8.53 7.92 3d2pB1 ASN 129 HA -0.05 0.18 0.63 -0.75 4.76 4.77 3d2pB1 ASN 129 HB2 0.02 0.02 0.14 -0.04 2.88 3.02 3d2pB1 ASN 129 HB3 -0.11 0.02 0.05 -0.04 2.79 2.71 3d2pB1 ASN 129 HD21 -0.09 0.02 0.02 -0.04 7.03 6.94 3d2pB1 ASN 129 HD22 -0.22 0.01 0.03 -0.04 7.74 7.52 3d2pB1 PHE 130 H -0.30 0.41 -0.06 -0.55 8.34 7.83 3d2pB1 PHE 130 HA 0.05 0.06 0.24 -0.75 4.62 4.22 3d2pB1 PHE 130 HB2 0.01 0.07 -0.02 -0.04 3.15 3.17 3d2pB1 PHE 130 HB3 0.01 -0.07 0.03 -0.04 3.06 3.00 3d2pB1 PHE 130 HD2 0.04 0.02 -0.05 -0.04 7.28 7.24 3d2pB1 PHE 130 HE2 0.07 0.04 -0.16 -0.04 7.38 7.29 3d2pB1 PHE 130 HZ 0.08 0.10 -0.26 -0.04 7.32 7.19 3d2pB1 LEU 131 H 0.02 0.16 -0.11 -0.55 8.37 7.89 3d2pB1 LEU 131 HA -0.02 0.25 1.11 -0.75 4.35 4.94 3d2pB1 LEU 131 HB2 -0.05 0.04 0.21 -0.04 1.64 1.79 3d2pB1 LEU 131 HB3 -0.07 -0.02 -0.04 -0.04 1.64 1.47 3d2pB1 LEU 131 HG 0.09 -0.08 -0.12 -0.04 1.64 1.49 3d2pB1 LEU 131 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 3d2pB1 LEU 131 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 3d2pB1 THR 132 H -0.13 0.77 0.38 -0.55 8.28 8.75 3d2pB1 THR 132 HA -0.60 0.25 1.12 -0.75 4.39 4.41 3d2pB1 THR 132 HB -0.24 0.01 0.04 -0.04 4.32 4.09 3d2pB1 THR 132 HG23 -0.08 0.02 -0.10 -0.04 1.22 1.02 3d2pB1 ALA 133 H -0.14 1.02 0.24 -0.55 8.40 8.97 3d2pB1 ALA 133 HA -0.07 0.05 0.92 -0.75 4.34 4.48 3d2pB1 ALA 133 HB3 0.04 -0.02 -0.27 -0.04 1.41 1.12 3d2pB1 ARG 134 H -0.16 0.67 0.27 -0.55 8.46 8.68 3d2pB1 ARG 134 HA -0.32 0.10 0.66 -0.75 4.34 4.03 3d2pB1 ARG 134 HB2 -0.11 -0.00 0.10 -0.04 1.90 1.85 3d2pB1 ARG 134 HB3 -0.08 -0.04 -0.22 -0.04 1.80 1.42 3d2pB1 ARG 134 HG2 -0.10 0.00 -0.15 -0.04 1.67 1.38 3d2pB1 ARG 134 HG3 -0.17 0.14 -0.46 -0.04 1.67 1.15 3d2pB1 ARG 134 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.06 3d2pB1 ARG 134 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.06 3d2pB1 PRO 135 HA -0.64 0.28 0.56 -0.51 4.44 4.12 3d2pB1 PRO 135 HB2 -0.18 -0.06 -0.04 -0.04 2.28 1.96 3d2pB1 PRO 135 HB3 -0.33 0.09 0.08 -0.04 2.02 1.82 3d2pB1 PRO 135 HG2 -0.17 0.05 0.05 -0.04 2.03 1.92 3d2pB1 PRO 135 HG3 -0.10 0.03 0.04 -0.04 2.03 1.96 3d2pB1 PRO 135 HD2 -0.26 0.10 0.21 -0.04 3.68 3.69 3d2pB1 PRO 135 HD3 -0.74 0.11 0.08 -0.04 3.65 3.06 3d2pB1 ILE 136 H -0.14 0.46 0.14 -0.55 8.25 8.16 3d2pB1 ILE 136 HA -0.09 0.10 0.43 -0.75 4.18 3.87 3d2pB1 ILE 136 HB -0.05 -0.00 -0.06 -0.04 1.89 1.73 3d2pB1 ILE 136 HG12 -0.04 0.01 -0.13 -0.04 1.49 1.30 3d2pB1 ILE 136 HG13 -0.06 -0.02 -0.26 -0.04 1.21 0.82 3d2pB1 ILE 136 HG23 -0.03 -0.01 -0.31 -0.04 0.93 0.54 3d2pB1 ILE 136 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 3d2pB1 GLY 137 H -0.08 0.10 -0.16 -0.55 8.43 7.74 3d2pB1 GLY 137 HA2 -0.06 0.01 0.23 -0.51 4.01 3.68 3d2pB1 GLY 137 HA3 -0.05 0.17 0.66 -0.51 4.01 4.28 3d2pB1 VAL 138 H -0.03 0.31 0.16 -0.55 8.24 8.13 3d2pB1 VAL 138 HA -0.03 0.24 0.98 -0.75 4.13 4.56 3d2pB1 VAL 138 HB -0.02 -0.00 0.02 -0.04 2.12 2.07 3d2pB1 VAL 138 HG13 -0.02 -0.00 -0.45 -0.04 0.97 0.45 3d2pB1 VAL 138 HG23 -0.03 -0.02 -0.24 -0.04 0.95 0.62 3d2pB1 ILE 139 H -0.02 0.76 0.20 -0.55 8.25 8.64 3d2pB1 ILE 139 HA -0.01 0.14 0.83 -0.75 4.18 4.39 3d2pB1 ILE 139 HB -0.01 -0.00 0.00 -0.04 1.89 1.84 3d2pB1 ILE 139 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.44 3d2pB1 ILE 139 HG13 -0.02 -0.02 -0.65 -0.04 1.21 0.49 3d2pB1 ILE 139 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 3d2pB1 ILE 139 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.70 3d2pB1 ASP 140 H -0.01 0.22 0.09 -0.55 8.40 8.15 3d2pB1 ASP 140 HA -0.01 0.07 0.32 -0.75 4.63 4.26 3d2pB1 ASP 140 HB2 -0.00 0.09 -0.26 -0.04 2.71 2.50 3d2pB1 ASP 140 HB3 -0.00 0.03 0.23 -0.04 2.70 2.92 3d2pB1 GLY 141 H -0.01 0.05 -0.41 -0.55 8.43 7.52 3d2pB1 GLY 141 HA2 -0.02 -0.00 0.22 -0.51 4.01 3.70 3d2pB1 GLY 141 HA3 -0.02 0.16 0.53 -0.51 4.01 4.17 3d2pB1 THR 142 H -0.02 0.63 -0.42 -0.55 8.28 7.92 3d2pB1 THR 142 HA -0.04 0.09 0.57 -0.75 4.39 4.25 3d2pB1 THR 142 HB -0.03 -0.01 0.00 -0.04 4.32 4.25 3d2pB1 THR 142 HG23 -0.06 0.02 -0.15 -0.04 1.22 0.99 3d2pB1 ASP 143 H -0.04 0.17 0.18 -0.55 8.40 8.16 3d2pB1 ASP 143 HA -0.04 0.13 0.71 -0.75 4.63 4.67 3d2pB1 ASP 143 HB2 -0.04 0.08 0.12 -0.04 2.71 2.83 3d2pB1 ASP 143 HB3 -0.04 -0.01 0.20 -0.04 2.70 2.81 3d2pB1 MET 144 H -0.04 0.81 0.38 -0.55 8.47 9.08 3d2pB1 MET 144 HA -0.03 0.07 0.53 -0.75 4.52 4.33 3d2pB1 MET 144 HB2 -0.03 0.06 0.04 -0.04 2.15 2.18 3d2pB1 MET 144 HB3 -0.02 -0.06 0.11 -0.04 2.03 2.02 3d2pB1 MET 144 HG2 -0.03 0.06 -0.10 -0.04 2.63 2.52 3d2pB1 MET 144 HG3 -0.02 -0.02 -0.20 -0.04 2.56 2.28 3d2pB1 MET 144 HE3 -0.03 0.02 -0.24 -0.04 2.10 1.81 3d2pB1 GLU 145 H -0.05 0.04 -0.29 -0.55 8.60 7.75 3d2pB1 GLU 145 HA -0.15 0.03 0.32 -0.75 4.29 3.73 3d2pB1 GLU 145 HB2 0.04 0.08 -0.12 -0.04 2.09 2.06 3d2pB1 GLU 145 HB3 -0.01 -0.05 0.17 -0.04 1.99 2.06 3d2pB1 GLU 145 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.23 3d2pB1 GLU 145 HG3 -0.02 0.19 -0.33 -0.04 2.34 2.13 3d2pB1 TYR 146 H 0.17 0.47 0.37 -0.55 8.29 8.75 3d2pB1 TYR 146 HA 0.38 0.15 0.60 -0.75 4.56 4.93 3d2pB1 TYR 146 HB2 0.03 0.08 0.08 -0.04 3.06 3.21 3d2pB1 TYR 146 HB3 -0.02 0.00 0.22 -0.04 2.98 3.14 3d2pB1 TYR 146 HD2 -0.26 0.07 0.08 -0.04 7.15 7.00 3d2pB1 TYR 146 HE2 -0.09 -0.04 0.04 -0.04 6.85 6.72 3d2pB1 ALA 147 H 0.11 0.46 -0.12 -0.55 8.40 8.30 3d2pB1 ALA 147 HA 0.13 0.03 0.70 -0.75 4.34 4.44 3d2pB1 ALA 147 HB3 0.02 -0.02 0.15 -0.04 1.41 1.52 3d2pB1 GLY 148 H 0.10 0.62 0.34 -0.55 8.43 8.95 3d2pB1 GLY 148 HA2 -0.19 0.11 1.01 -0.51 4.01 4.43 3d2pB1 GLY 148 HA3 -0.02 -0.05 0.03 -0.51 4.01 3.46 3d2pB1 VAL 149 H -0.14 0.86 0.29 -0.55 8.24 8.70 3d2pB1 VAL 149 HA -0.02 0.02 0.72 -0.75 4.13 4.09 3d2pB1 VAL 149 HB -0.06 -0.03 -0.24 -0.04 2.12 1.75 3d2pB1 VAL 149 HG13 -0.05 0.06 -0.21 -0.04 0.97 0.73 3d2pB1 VAL 149 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 3d2pB1 ILE 150 H -0.02 0.08 0.07 -0.55 8.25 7.82 3d2pB1 ILE 150 HA -0.05 0.03 0.43 -0.75 4.18 3.84 3d2pB1 ILE 150 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 3d2pB1 ILE 150 HG12 -0.03 0.05 -0.07 -0.04 1.49 1.40 3d2pB1 ILE 150 HG13 -0.03 -0.09 -0.08 -0.04 1.21 0.97 3d2pB1 ILE 150 HG23 -0.02 0.03 -0.34 -0.04 0.93 0.55 3d2pB1 ILE 150 HD13 -0.02 -0.00 -0.04 -0.04 0.88 0.78 3d2pB1 ARG 151 H -0.06 0.58 0.56 -0.55 8.46 8.98 3d2pB1 ARG 151 HA -0.02 0.16 0.88 -0.75 4.34 4.61 3d2pB1 ARG 151 HB2 -0.04 -0.06 -0.14 -0.04 1.90 1.61 3d2pB1 ARG 151 HB3 -0.06 0.05 -0.08 -0.04 1.80 1.68 3d2pB1 ARG 151 HG2 0.04 0.01 -0.10 -0.04 1.67 1.58 3d2pB1 ARG 151 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.64 3d2pB1 ARG 151 HD2 0.10 -0.02 -0.11 -0.04 3.22 3.16 3d2pB1 ARG 151 HD3 0.20 -0.01 -0.06 -0.04 3.22 3.32 3d2pB1 LYS 152 H -0.04 0.46 0.31 -0.55 8.42 8.59 3d2pB1 LYS 152 HA 0.01 0.15 0.76 -0.75 4.32 4.49 3d2pB1 LYS 152 HB2 -0.02 -0.07 -0.02 -0.04 1.87 1.73 3d2pB1 LYS 152 HB3 0.03 0.00 -0.09 -0.04 1.79 1.69 3d2pB1 LYS 152 HG2 0.06 0.03 0.05 -0.04 1.46 1.56 3d2pB1 LYS 152 HG3 0.06 0.16 -0.29 -0.04 1.46 1.35 3d2pB1 LYS 152 HD2 0.26 -0.06 -0.08 -0.04 1.69 1.78 3d2pB1 LYS 152 HD3 0.17 -0.01 -0.04 -0.04 1.68 1.75 3d2pB1 LYS 152 HE2 0.09 0.04 -0.01 -0.04 2.99 3.07 3d2pB1 LYS 152 HE3 0.15 0.01 -0.04 -0.04 2.99 3.07 3d2pB1 THR 153 H 0.02 0.26 0.18 -0.55 8.28 8.18 3d2pB1 THR 153 HA 0.03 0.36 1.08 -0.75 4.39 5.11 3d2pB1 THR 153 HB 0.00 0.01 -0.07 -0.04 4.32 4.21 3d2pB1 THR 153 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.13 3d2pB1 ASP 154 H 0.12 0.69 0.27 -0.55 8.40 8.94 3d2pB1 ASP 154 HA 0.08 0.10 0.55 -0.75 4.63 4.60 3d2pB1 ASP 154 HB2 0.15 0.12 0.11 -0.04 2.71 3.04 3d2pB1 ASP 154 HB3 0.31 -0.03 0.23 -0.04 2.70 3.17 3d2pB1 THR 155 H 0.03 0.53 0.25 -0.55 8.28 8.55 3d2pB1 THR 155 HA -0.03 0.05 0.15 -0.75 4.39 3.80 3d2pB1 THR 155 HB 0.01 -0.02 0.15 -0.04 4.32 4.41 3d2pB1 THR 155 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.13 3d2pB1 ALA 156 H 0.04 0.06 -0.28 -0.55 8.40 7.67 3d2pB1 ALA 156 HA 0.04 0.16 0.32 -0.75 4.34 4.10 3d2pB1 ALA 156 HB3 0.03 0.02 0.03 -0.04 1.41 1.46 3d2pB1 ALA 157 H 0.09 0.14 -0.26 -0.55 8.40 7.81 3d2pB1 ALA 157 HA 0.16 0.10 0.45 -0.75 4.34 4.29 3d2pB1 ALA 157 HB3 0.34 0.02 0.05 -0.04 1.41 1.78 3d2pB1 LEU 158 H -0.08 0.38 -0.20 -0.55 8.37 7.92 3d2pB1 LEU 158 HA -0.43 0.02 0.30 -0.75 4.35 3.48 3d2pB1 LEU 158 HB2 -0.16 0.10 0.10 -0.04 1.64 1.64 3d2pB1 LEU 158 HB3 -0.23 0.05 -0.08 -0.04 1.64 1.34 3d2pB1 LEU 158 HG -0.61 -0.02 -0.07 -0.04 1.64 0.90 3d2pB1 LEU 158 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.56 3d2pB1 LEU 158 HD23 -0.88 -0.00 -0.10 -0.04 0.89 -0.13 3d2pB1 ARG 159 H -0.03 0.63 0.01 -0.55 8.46 8.51 3d2pB1 ARG 159 HA -0.03 0.05 0.35 -0.75 4.34 3.95 3d2pB1 ARG 159 HB2 0.04 0.01 0.09 -0.04 1.90 2.00 3d2pB1 ARG 159 HB3 0.01 0.00 0.02 -0.04 1.80 1.80 3d2pB1 ARG 159 HG2 -0.03 -0.03 0.06 -0.04 1.67 1.63 3d2pB1 ARG 159 HG3 -0.01 0.10 0.06 -0.04 1.67 1.78 3d2pB1 ARG 159 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.13 3d2pB1 ARG 159 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 3d2pB1 PHE 160 H 0.18 0.33 -0.55 -0.55 8.34 7.74 3d2pB1 PHE 160 HA 0.00 0.03 0.39 -0.75 4.62 4.29 3d2pB1 PHE 160 HB2 0.02 0.01 0.11 -0.04 3.15 3.24 3d2pB1 PHE 160 HB3 0.04 0.09 0.19 -0.04 3.06 3.34 3d2pB1 PHE 160 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 3d2pB1 PHE 160 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.31 3d2pB1 PHE 160 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.25 3d2pB1 GLN 161 H 0.14 0.53 0.02 -0.55 8.47 8.61 3d2pB1 GLN 161 HA -0.09 -0.02 0.43 -0.75 4.36 3.92 3d2pB1 GLN 161 HB2 -0.03 0.13 0.11 -0.04 2.15 2.32 3d2pB1 GLN 161 HB3 0.03 -0.00 -0.12 -0.04 2.02 1.89 3d2pB1 GLN 161 HG2 0.27 0.11 -0.01 -0.04 2.40 2.73 3d2pB1 GLN 161 HG3 0.29 -0.09 -0.11 -0.04 2.39 2.44 3d2pB1 GLN 161 HE21 0.32 -0.02 -0.05 -0.04 6.97 7.19 3d2pB1 GLN 161 HE22 0.39 -0.04 -0.05 -0.04 7.69 7.95 3d2pB1 LEU 162 H -0.07 0.56 -0.21 -0.55 8.37 8.11 3d2pB1 LEU 162 HA -0.05 0.19 0.39 -0.75 4.35 4.13 3d2pB1 LEU 162 HB2 -0.06 0.01 0.04 -0.04 1.64 1.59 3d2pB1 LEU 162 HB3 -0.05 -0.00 -0.04 -0.04 1.64 1.50 3d2pB1 LEU 162 HG -0.09 0.00 -0.10 -0.04 1.64 1.42 3d2pB1 LEU 162 HD13 -0.08 -0.04 -0.23 -0.04 0.93 0.54 3d2pB1 LEU 162 HD23 -0.05 0.04 -0.16 -0.04 0.89 0.69 3d2pB1 ASP 163 H -0.10 0.64 -0.03 -0.55 8.40 8.37 3d2pB1 ASP 163 HA -0.06 0.07 0.49 -0.75 4.63 4.37 3d2pB1 ASP 163 HB2 -0.14 0.05 0.11 -0.04 2.71 2.69 3d2pB1 ASP 163 HB3 -0.07 -0.07 0.06 -0.04 2.70 2.58 3d2pB1 ALA 164 H -0.22 0.34 -0.43 -0.55 8.40 7.55 3d2pB1 ALA 164 HA -0.13 0.08 0.68 -0.75 4.34 4.22 3d2pB1 ALA 164 HB3 -0.27 -0.01 0.12 -0.04 1.41 1.21 3d2pB1 GLY 165 H -0.07 0.44 -0.49 -0.55 8.43 7.77 3d2pB1 GLY 165 HA2 -0.02 0.08 0.27 -0.51 4.01 3.82 3d2pB1 GLY 165 HA3 -0.02 0.06 0.58 -0.51 4.01 4.12 3d2pB1 ASN 166 H -0.04 0.33 -0.11 -0.55 8.53 8.16 3d2pB1 ASN 166 HA 0.02 0.14 0.58 -0.75 4.76 4.75 3d2pB1 ASN 166 HB2 0.01 -0.01 -0.08 -0.04 2.88 2.76 3d2pB1 ASN 166 HB3 0.05 0.02 -0.19 -0.04 2.79 2.63 3d2pB1 ASN 166 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.88 3d2pB1 ASN 166 HD22 0.00 -0.06 -0.01 -0.04 7.74 7.63 3d2pB1 ILE 167 H 0.06 0.47 0.30 -0.55 8.25 8.54 3d2pB1 ILE 167 HA 0.05 0.19 0.94 -0.75 4.18 4.60 3d2pB1 ILE 167 HB 0.15 -0.04 0.18 -0.04 1.89 2.14 3d2pB1 ILE 167 HG12 0.08 -0.00 0.06 -0.04 1.49 1.58 3d2pB1 ILE 167 HG13 0.07 0.12 0.15 -0.04 1.21 1.51 3d2pB1 ILE 167 HG23 0.17 -0.03 -0.14 -0.04 0.93 0.89 3d2pB1 ILE 167 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.88 3d2pB1 VAL 168 H 0.04 0.67 0.40 -0.55 8.24 8.80 3d2pB1 VAL 168 HA 0.15 0.26 0.87 -0.75 4.13 4.66 3d2pB1 VAL 168 HB -0.04 -0.04 0.21 -0.04 2.12 2.20 3d2pB1 VAL 168 HG13 0.01 -0.04 -0.21 -0.04 0.97 0.69 3d2pB1 VAL 168 HG23 -0.05 0.04 -0.14 -0.04 0.95 0.75 3d2pB1 TRP 169 H 0.31 0.72 0.45 -0.55 7.97 8.90 3d2pB1 TRP 169 HA -0.04 0.13 0.92 -0.75 4.62 4.87 3d2pB1 TRP 169 HB2 -0.01 0.02 -0.11 -0.04 3.23 3.09 3d2pB1 TRP 169 HB3 0.04 -0.02 0.06 -0.04 3.23 3.27 3d2pB1 TRP 169 HD1 0.03 -0.05 -0.23 -0.04 7.22 6.93 3d2pB1 TRP 169 HE1 0.04 -0.04 -0.14 -0.04 10.20 10.02 3d2pB1 TRP 169 HE3 -0.44 0.06 -0.11 -0.04 7.59 7.06 3d2pB1 TRP 169 HZ2 -0.34 -0.07 -0.16 -0.04 7.44 6.83 3d2pB1 TRP 169 HZ3 -1.86 -0.00 -0.10 -0.04 7.13 5.12 3d2pB1 TRP 169 HH2 -0.41 -0.05 -0.09 -0.04 7.19 6.61 3d2pB1 MET 170 H -0.48 1.06 0.44 -0.55 8.47 8.95 3d2pB1 MET 170 HA 0.03 0.22 1.13 -0.75 4.52 5.15 3d2pB1 MET 170 HB2 -0.16 -0.03 0.08 -0.04 2.15 2.00 3d2pB1 MET 170 HB3 -0.04 0.06 0.08 -0.04 2.03 2.09 3d2pB1 MET 170 HG2 0.23 -0.01 -0.01 -0.04 2.63 2.80 3d2pB1 MET 170 HG3 0.02 -0.01 -0.33 -0.04 2.56 2.19 3d2pB1 MET 170 HE3 -0.12 -0.00 -0.13 -0.04 2.10 1.81 3d2pB1 PRO 171 HA -0.43 0.11 0.75 -0.51 4.44 4.35 3d2pB1 PRO 171 HB2 0.08 -0.00 0.01 -0.04 2.28 2.33 3d2pB1 PRO 171 HB3 0.30 0.05 0.07 -0.04 2.02 2.40 3d2pB1 PRO 171 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 3d2pB1 PRO 171 HG3 0.13 0.06 0.04 -0.04 2.03 2.22 3d2pB1 PRO 171 HD2 0.05 0.10 0.32 -0.04 3.68 4.11 3d2pB1 PRO 171 HD3 0.17 0.22 0.16 -0.04 3.65 4.16 3d2pB1 PRO 172 HA -0.10 0.14 0.57 -0.51 4.44 4.55 3d2pB1 PRO 172 HB2 -0.03 0.10 0.23 -0.04 2.28 2.54 3d2pB1 PRO 172 HB3 -0.14 -0.01 0.08 -0.04 2.02 1.91 3d2pB1 PRO 172 HG2 0.01 -0.02 0.02 -0.04 2.03 2.00 3d2pB1 PRO 172 HG3 -0.14 -0.10 -0.02 -0.04 2.03 1.73 3d2pB1 PRO 172 HD2 -0.39 0.06 0.10 -0.04 3.68 3.41 3d2pB1 PRO 172 HD3 -1.13 0.23 0.15 -0.04 3.65 2.85 3d2pB1 LEU 173 H -0.02 0.72 -0.28 -0.55 8.37 8.26 3d2pB1 LEU 173 HA 0.06 0.26 0.90 -0.75 4.35 4.83 3d2pB1 LEU 173 HB2 0.05 0.01 -0.09 -0.04 1.64 1.57 3d2pB1 LEU 173 HB3 0.06 0.02 -0.06 -0.04 1.64 1.61 3d2pB1 LEU 173 HG 0.07 -0.11 -0.54 -0.04 1.64 1.02 3d2pB1 LEU 173 HD13 0.09 0.01 -0.15 -0.04 0.93 0.84 3d2pB1 LEU 173 HD23 0.08 0.01 -0.14 -0.04 0.89 0.79 3d2pB1 GLY 174 H 0.09 0.50 0.27 -0.55 8.43 8.73 3d2pB1 GLY 174 HA2 -0.05 0.18 0.48 -0.51 4.01 4.11 3d2pB1 GLY 174 HA3 -0.05 -0.00 0.28 -0.51 4.01 3.72 3d2pB1 HIS 175 H -0.52 0.38 0.27 -0.55 8.41 8.00 3d2pB1 HIS 175 HA 0.04 0.28 0.94 -0.75 4.63 5.14 3d2pB1 HIS 175 HB2 -0.01 0.06 0.08 -0.04 3.26 3.36 3d2pB1 HIS 175 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.16 3d2pB1 HIS 175 HD2 -0.03 -0.06 0.03 -0.04 6.97 6.87 3d2pB1 HIS 175 HE1 -0.07 -0.01 -0.13 -0.04 7.75 7.49 3d2pB1 SER 176 H 0.18 0.33 0.31 -0.55 8.46 8.73 3d2pB1 SER 176 HA 0.01 0.33 1.05 -0.75 4.49 5.13 3d2pB1 SER 176 HB2 0.21 -0.05 0.18 -0.04 3.95 4.25 3d2pB1 SER 176 HB3 0.48 0.11 -0.12 -0.04 3.93 4.36 3d2pB1 TYR 177 H -0.00 0.25 0.18 -0.55 8.29 8.17 3d2pB1 TYR 177 HA 0.08 0.12 0.57 -0.75 4.56 4.58 3d2pB1 TYR 177 HB2 0.05 -0.02 0.11 -0.04 3.06 3.16 3d2pB1 TYR 177 HB3 0.05 0.05 0.04 -0.04 2.98 3.07 3d2pB1 TYR 177 HD2 0.04 0.01 0.05 -0.04 7.15 7.21 3d2pB1 TYR 177 HE2 0.04 0.02 -0.02 -0.04 6.85 6.84 3d2pB1 GLY 178 H 0.20 0.03 -0.22 -0.55 8.43 7.89 3d2pB1 GLY 178 HA2 0.12 0.16 0.55 -0.51 4.01 4.32 3d2pB1 GLY 178 HA3 0.14 -0.01 0.26 -0.51 4.01 3.90 3d2pB1 GLY 179 H 0.13 0.38 -0.45 -0.55 8.43 7.94 3d2pB1 GLY 179 HA2 0.06 0.06 0.24 -0.51 4.01 3.86 3d2pB1 GLY 179 HA3 0.05 0.11 0.30 -0.51 4.01 3.96 3d2pB1 LYS 180 H 0.10 0.00 0.03 -0.55 8.42 7.99 3d2pB1 LYS 180 HA -0.05 0.21 0.88 -0.75 4.32 4.61 3d2pB1 LYS 180 HB2 -0.09 -0.06 -0.13 -0.04 1.87 1.55 3d2pB1 LYS 180 HB3 -0.21 0.03 0.03 -0.04 1.79 1.60 3d2pB1 LYS 180 HG2 0.05 0.08 -0.48 -0.04 1.46 1.07 3d2pB1 LYS 180 HG3 0.09 -0.01 -0.13 -0.04 1.46 1.36 3d2pB1 LYS 180 HD2 0.17 -0.05 -0.02 -0.04 1.69 1.75 3d2pB1 LYS 180 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 3d2pB1 LYS 180 HE2 0.02 0.08 -0.03 -0.04 2.99 3.03 3d2pB1 LYS 180 HE3 0.06 0.05 -0.08 -0.04 2.99 2.98 3d2pB1 THR 181 H -0.22 0.14 0.16 -0.55 8.28 7.82 3d2pB1 THR 181 HA -0.03 0.29 0.96 -0.75 4.39 4.85 3d2pB1 THR 181 HB -0.13 -0.05 0.03 -0.04 4.32 4.13 3d2pB1 THR 181 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 3d2pB1 PHE 182 H 0.12 0.73 0.33 -0.55 8.34 8.97 3d2pB1 PHE 182 HA 0.13 0.26 0.97 -0.75 4.62 5.22 3d2pB1 PHE 182 HB2 0.03 -0.09 -0.24 -0.04 3.15 2.82 3d2pB1 PHE 182 HB3 0.05 0.05 -0.25 -0.04 3.06 2.88 3d2pB1 PHE 182 HD2 0.06 0.10 -0.40 -0.04 7.28 7.00 3d2pB1 PHE 182 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.15 3d2pB1 PHE 182 HZ 0.01 -0.02 -0.11 -0.04 7.32 7.16 3d2pB1 ASN 183 H 0.27 0.64 0.26 -0.55 8.53 9.16 3d2pB1 ASN 183 HA 0.13 0.16 0.69 -0.75 4.76 4.98 3d2pB1 ASN 183 HB2 0.14 -0.02 0.06 -0.04 2.88 3.02 3d2pB1 ASN 183 HB3 0.15 -0.09 0.12 -0.04 2.79 2.92 3d2pB1 ASN 183 HD21 0.36 -0.13 -0.04 -0.04 7.03 7.17 3d2pB1 ASN 183 HD22 0.27 -0.06 -0.24 -0.04 7.74 7.66 3d2pB1 LEU 184 H 0.08 0.71 0.14 -0.55 8.37 8.76 3d2pB1 LEU 184 HA 0.08 0.32 0.95 -0.75 4.35 4.95 3d2pB1 LEU 184 HB2 -0.00 -0.05 -0.24 -0.04 1.64 1.31 3d2pB1 LEU 184 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.50 3d2pB1 LEU 184 HG 0.06 0.02 -0.55 -0.04 1.64 1.13 3d2pB1 LEU 184 HD13 -0.01 0.01 -0.35 -0.04 0.93 0.54 3d2pB1 LEU 184 HD23 0.03 0.03 -0.54 -0.04 0.89 0.37 3d2pB1 ASP 185 H 0.05 0.26 0.14 -0.55 8.40 8.30 3d2pB1 ASP 185 HA -0.14 0.08 0.84 -0.75 4.63 4.65 3d2pB1 ASP 185 HB2 0.15 0.10 0.13 -0.04 2.71 3.05 3d2pB1 ASP 185 HB3 0.03 0.05 0.20 -0.04 2.70 2.94 3d2pB1 MET 186 H -0.26 0.12 0.13 -0.55 8.47 7.91 3d2pB1 MET 186 HA -0.08 0.14 0.14 -0.75 4.52 3.96 3d2pB1 MET 186 HB2 -0.14 0.22 0.10 -0.04 2.15 2.29 3d2pB1 MET 186 HB3 -0.13 -0.21 0.10 -0.04 2.03 1.76 3d2pB1 MET 186 HG2 -0.08 0.01 -0.20 -0.04 2.63 2.33 3d2pB1 MET 186 HG3 -0.09 0.16 -0.66 -0.04 2.56 1.93 3d2pB1 MET 186 HE3 -0.00 -0.04 -0.19 -0.04 2.10 1.82 3d2pB1 VAL 187 H -0.11 0.04 -0.06 -0.55 8.24 7.56 3d2pB1 VAL 187 HA 0.10 0.12 0.32 -0.75 4.13 3.92 3d2pB1 VAL 187 HB -0.11 -0.05 -0.00 -0.04 2.12 1.92 3d2pB1 VAL 187 HG13 -0.31 0.03 -0.28 -0.04 0.97 0.36 3d2pB1 VAL 187 HG23 -0.20 -0.01 0.01 -0.04 0.95 0.70 3d2pB1 GLN 188 H -0.02 0.07 -0.42 -0.55 8.47 7.55 3d2pB1 GLN 188 HA 0.03 0.15 0.45 -0.75 4.36 4.24 3d2pB1 GLN 188 HB2 0.00 -0.02 0.01 -0.04 2.15 2.11 3d2pB1 GLN 188 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 3d2pB1 GLN 188 HG2 0.00 -0.01 -0.16 -0.04 2.40 2.19 3d2pB1 GLN 188 HG3 0.01 0.05 0.01 -0.04 2.39 2.42 3d2pB1 GLN 188 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 3d2pB1 GLN 188 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.60 3d2pB1 ALA 189 H -0.01 0.44 0.02 -0.55 8.40 8.30 3d2pB1 ALA 189 HA -0.01 0.04 0.30 -0.75 4.34 3.91 3d2pB1 ALA 189 HB3 -0.04 0.00 -0.03 -0.04 1.41 1.31 3d2pB1 ALA 190 H 0.01 0.61 -0.26 -0.55 8.40 8.21 3d2pB1 ALA 190 HA -0.07 0.07 0.38 -0.75 4.34 3.96 3d2pB1 ALA 190 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.31 3d2pB1 ALA 191 H 0.06 0.23 -0.40 -0.55 8.40 7.74 3d2pB1 ALA 191 HA -0.00 0.06 0.29 -0.75 4.34 3.93 3d2pB1 ALA 191 HB3 0.08 0.03 0.11 -0.04 1.41 1.58 3d2pB1 SER 192 H 0.00 0.51 -0.12 -0.55 8.46 8.30 3d2pB1 SER 192 HA -0.01 0.07 0.30 -0.75 4.49 4.10 3d2pB1 SER 192 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 3d2pB1 SER 192 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 3d2pB1 VAL 193 H -0.03 0.69 -0.13 -0.55 8.24 8.22 3d2pB1 VAL 193 HA -0.04 -0.03 0.31 -0.75 4.13 3.61 3d2pB1 VAL 193 HB -0.07 0.08 0.10 -0.04 2.12 2.19 3d2pB1 VAL 193 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 3d2pB1 VAL 193 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.83 3d2pB1 ALA 194 H -0.05 0.51 -0.35 -0.55 8.40 7.96 3d2pB1 ALA 194 HA -0.07 -0.03 0.25 -0.75 4.34 3.74 3d2pB1 ALA 194 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 3d2pB1 VAL 195 H -0.03 0.54 -0.16 -0.55 8.24 8.05 3d2pB1 VAL 195 HA -0.02 0.06 0.36 -0.75 4.13 3.78 3d2pB1 VAL 195 HB -0.01 0.00 0.13 -0.04 2.12 2.20 3d2pB1 VAL 195 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 3d2pB1 VAL 195 HG23 -0.01 0.02 0.02 -0.04 0.95 0.95 3d2pB1 SER 196 H -0.02 0.51 -0.15 -0.55 8.46 8.25 3d2pB1 SER 196 HA -0.01 0.00 0.37 -0.75 4.49 4.09 3d2pB1 SER 196 HB2 -0.03 0.18 0.19 -0.04 3.95 4.25 3d2pB1 SER 196 HB3 -0.02 -0.12 -0.05 -0.04 3.93 3.70 3d2pB1 LEU 197 H -0.04 0.41 -0.21 -0.55 8.37 7.98 3d2pB1 LEU 197 HA -0.03 0.20 0.94 -0.75 4.35 4.71 3d2pB1 LEU 197 HB2 -0.05 -0.01 0.09 -0.04 1.64 1.64 3d2pB1 LEU 197 HB3 -0.05 -0.12 -0.09 -0.04 1.64 1.33 3d2pB1 LEU 197 HG -0.07 0.00 -0.07 -0.04 1.64 1.46 3d2pB1 LEU 197 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 3d2pB1 LEU 197 HD23 -0.06 0.08 -0.12 -0.04 0.89 0.75 3d2pB1 GLN 198 H -0.03 0.36 -0.43 -0.55 8.47 7.82 3d2pB1 GLN 198 HA -0.01 0.07 0.22 -0.75 4.36 3.89 3d2pB1 GLN 198 HB2 -0.02 0.05 -0.06 -0.04 2.15 2.08 3d2pB1 GLN 198 HB3 0.00 -0.02 0.15 -0.04 2.02 2.10 3d2pB1 GLN 198 HG2 -0.01 0.04 -0.13 -0.04 2.40 2.26 3d2pB1 GLN 198 HG3 -0.00 -0.10 -0.02 -0.04 2.39 2.22 3d2pB1 GLN 198 HE21 -0.00 0.21 0.20 -0.04 6.97 7.34 3d2pB1 GLN 198 HE22 -0.01 0.69 0.23 -0.04 7.69 8.56 3d2pB1 ALA 199 H -0.05 0.42 -0.06 -0.55 8.40 8.15 3d2pB1 ALA 199 HA -0.10 0.05 0.27 -0.75 4.34 3.82 3d2pB1 ALA 199 HB3 -0.09 -0.01 -0.03 -0.04 1.41 1.24 3d2pB1 GLU 200 H -0.17 0.15 0.37 -0.55 8.60 8.40 3d2pB1 GLU 200 HA -0.51 0.01 0.70 -0.75 4.29 3.74 3d2pB1 GLU 200 HB2 -0.19 0.04 0.26 -0.04 2.09 2.16 3d2pB1 GLU 200 HB3 -0.25 -0.02 0.10 -0.04 1.99 1.78 3d2pB1 GLU 200 HG2 -0.28 0.05 0.11 -0.04 2.34 2.18 3d2pB1 GLU 200 HG3 -0.94 -0.00 0.15 -0.04 2.34 1.51 3d2pB1 LYS 201 H -0.11 0.36 0.10 -0.55 8.42 8.21 3d2pB1 LYS 201 HA -0.07 0.31 0.99 -0.75 4.32 4.79 3d2pB1 LYS 201 HB2 -0.10 -0.02 0.04 -0.04 1.87 1.75 3d2pB1 LYS 201 HB3 -0.09 -0.07 -0.10 -0.04 1.79 1.48 3d2pB1 LYS 201 HG2 -0.06 0.08 -0.03 -0.04 1.46 1.40 3d2pB1 LYS 201 HG3 -0.09 -0.01 -0.38 -0.04 1.46 0.93 3d2pB1 LYS 201 HD2 -0.12 -0.03 -0.13 -0.04 1.69 1.37 3d2pB1 LYS 201 HD3 -0.10 -0.06 -0.12 -0.04 1.68 1.35 3d2pB1 LYS 201 HE2 -0.09 0.03 -0.10 -0.04 2.99 2.79 3d2pB1 LYS 201 HE3 -0.17 0.04 -0.07 -0.04 2.99 2.75 3d2pB1 LEU 202 H -0.09 0.65 0.36 -0.55 8.37 8.74 3d2pB1 LEU 202 HA -0.19 0.18 0.94 -0.75 4.35 4.53 3d2pB1 LEU 202 HB2 -0.13 0.04 0.00 -0.04 1.64 1.52 3d2pB1 LEU 202 HB3 -0.12 0.00 0.21 -0.04 1.64 1.69 3d2pB1 LEU 202 HG -0.62 -0.08 -0.27 -0.04 1.64 0.62 3d2pB1 LEU 202 HD13 -0.35 0.05 -0.12 -0.04 0.93 0.47 3d2pB1 LEU 202 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 3d2pB1 VAL 203 H -0.25 0.84 0.31 -0.55 8.24 8.58 3d2pB1 VAL 203 HA -0.13 0.28 1.05 -0.75 4.13 4.58 3d2pB1 VAL 203 HB -0.12 0.01 -0.01 -0.04 2.12 1.96 3d2pB1 VAL 203 HG13 -0.05 -0.03 -0.30 -0.04 0.97 0.55 3d2pB1 VAL 203 HG23 -0.09 0.01 -0.25 -0.04 0.95 0.58 3d2pB1 TYR 204 H 0.00 0.87 0.41 -0.55 8.29 9.03 3d2pB1 TYR 204 HA -0.03 0.22 1.19 -0.75 4.56 5.18 3d2pB1 TYR 204 HB2 -0.01 -0.01 0.18 -0.04 3.06 3.18 3d2pB1 TYR 204 HB3 -0.01 -0.09 0.01 -0.04 2.98 2.85 3d2pB1 TYR 204 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.08 3d2pB1 TYR 204 HE2 -0.03 0.00 -0.06 -0.04 6.85 6.73 3d2pB1 LEU 205 H 0.08 0.66 0.25 -0.55 8.37 8.82 3d2pB1 LEU 205 HA 0.05 0.14 0.81 -0.75 4.35 4.59 3d2pB1 LEU 205 HB2 0.04 -0.08 0.19 -0.04 1.64 1.75 3d2pB1 LEU 205 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 3d2pB1 LEU 205 HG 0.00 0.06 -0.20 -0.04 1.64 1.46 3d2pB1 LEU 205 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 3d2pB1 LEU 205 HD23 0.02 0.02 -0.23 -0.04 0.89 0.65 3d2pB1 THR 206 H 0.04 0.71 0.40 -0.55 8.28 8.88 3d2pB1 THR 206 HA 0.03 0.11 0.93 -0.75 4.39 4.70 3d2pB1 THR 206 HB 0.02 -0.13 0.14 -0.04 4.32 4.30 3d2pB1 THR 206 HG23 0.05 0.07 -0.29 -0.04 1.22 1.01 3d2pB1 LEU 207 H 0.00 0.16 0.15 -0.55 8.37 8.13 3d2pB1 LEU 207 HA 0.01 0.14 0.97 -0.75 4.35 4.71 3d2pB1 LEU 207 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 3d2pB1 LEU 207 HB3 -0.01 0.08 0.21 -0.04 1.64 1.88 3d2pB1 LEU 207 HG 0.00 0.05 0.03 -0.04 1.64 1.68 3d2pB1 LEU 207 HD13 -0.01 -0.01 -0.33 -0.04 0.93 0.53 3d2pB1 LEU 207 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.81 3d2pB1 SER 208 H 0.01 0.15 -0.25 -0.55 8.46 7.82 3d2pB1 SER 208 HA 0.01 0.26 0.92 -0.75 4.49 4.93 3d2pB1 SER 208 HB2 0.01 -0.03 -0.05 -0.04 3.95 3.84 3d2pB1 SER 208 HB3 0.01 0.08 0.02 -0.04 3.93 3.99 3d2pB1 ASP 209 H 0.01 0.22 0.10 -0.55 8.40 8.17 3d2pB1 ASP 209 HA 0.01 -0.01 0.25 -0.75 4.63 4.12 3d2pB1 ASP 209 HB2 0.01 0.05 0.06 -0.04 2.71 2.78 3d2pB1 ASP 209 HB3 0.01 0.03 0.10 -0.04 2.70 2.79 3d2pB1 GLY 210 H 0.01 0.09 -0.53 -0.55 8.43 7.46 3d2pB1 GLY 210 HA2 0.02 0.05 0.13 -0.51 4.01 3.70 3d2pB1 GLY 210 HA3 0.01 0.18 0.78 -0.51 4.01 4.48 3d2pB1 ILE 211 H 0.02 0.18 0.08 -0.55 8.25 7.97 3d2pB1 ILE 211 HA 0.01 0.05 0.53 -0.75 4.18 4.01 3d2pB1 ILE 211 HB 0.02 -0.02 0.11 -0.04 1.89 1.95 3d2pB1 ILE 211 HG12 0.01 0.06 -0.06 -0.04 1.49 1.46 3d2pB1 ILE 211 HG13 0.01 -0.12 -0.23 -0.04 1.21 0.83 3d2pB1 ILE 211 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 3d2pB1 ILE 211 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 3d2pB1 SER 212 H 0.01 0.11 0.18 -0.55 8.46 8.20 3d2pB1 SER 212 HA 0.00 0.12 0.80 -0.75 4.49 4.66 3d2pB1 SER 212 HB2 0.01 -0.11 0.06 -0.04 3.95 3.86 3d2pB1 SER 212 HB3 0.01 0.09 -0.14 -0.04 3.93 3.84 3d2pB1 ARG 213 H 0.00 0.81 0.13 -0.55 8.46 8.85 3d2pB1 ARG 213 HA 0.01 0.18 0.71 -0.75 4.34 4.49 3d2pB1 ARG 213 HB2 0.00 -0.04 0.05 -0.04 1.90 1.87 3d2pB1 ARG 213 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 3d2pB1 ARG 213 HG2 0.01 0.00 -0.01 -0.04 1.67 1.64 3d2pB1 ARG 213 HG3 0.00 0.07 -0.06 -0.04 1.67 1.64 3d2pB1 ARG 213 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3d2pB1 ARG 213 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 3d2pB1 PRO 214 HA 0.01 0.07 0.21 -0.51 4.44 4.22 3d2pB1 PRO 214 HB2 0.01 0.05 0.01 -0.04 2.28 2.30 3d2pB1 PRO 214 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 3d2pB1 PRO 214 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 3d2pB1 PRO 214 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 3d2pB1 PRO 214 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 3d2pB1 PRO 214 HD3 0.02 0.19 0.18 -0.04 3.65 4.00 3d2pB1 ASP 215 H 0.01 0.07 -1.05 -0.55 8.40 6.88 3d2pB1 ASP 215 HA 0.00 0.18 0.65 -0.75 4.63 4.71 3d2pB1 ASP 215 HB2 0.00 -0.04 -0.06 -0.04 2.71 2.57 3d2pB1 ASP 215 HB3 0.00 0.05 0.05 -0.04 2.70 2.76 3d2pB1 GLY 216 H 0.00 0.80 0.10 -0.55 8.43 8.79 3d2pB1 GLY 216 HA2 0.00 -0.02 0.27 -0.51 4.01 3.76 3d2pB1 GLY 216 HA3 0.00 0.14 0.55 -0.51 4.01 4.19 3d2pB1 THR 217 H 0.00 0.08 -0.36 -0.55 8.28 7.45 3d2pB1 THR 217 HA -0.00 0.03 0.31 -0.75 4.39 3.98 3d2pB1 THR 217 HB -0.00 0.20 -0.04 -0.04 4.32 4.44 3d2pB1 THR 217 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 3d2pB1 LEU 218 H -0.00 0.10 0.16 -0.55 8.37 8.08 3d2pB1 LEU 218 HA 0.00 -0.01 0.49 -0.75 4.35 4.07 3d2pB1 LEU 218 HB2 0.00 -0.07 -0.01 -0.04 1.64 1.52 3d2pB1 LEU 218 HB3 -0.00 0.02 0.07 -0.04 1.64 1.68 3d2pB1 LEU 218 HG -0.01 0.11 -0.64 -0.04 1.64 1.07 3d2pB1 LEU 218 HD13 0.00 -0.00 -0.40 -0.04 0.93 0.49 3d2pB1 LEU 218 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.79 3d2pB1 ALA 219 H 0.00 0.57 0.29 -0.55 8.40 8.72 3d2pB1 ALA 219 HA -0.01 0.02 0.41 -0.75 4.34 4.01 3d2pB1 ALA 219 HB3 0.00 -0.04 0.05 -0.04 1.41 1.38 3d2pB1 GLU 220 H -0.02 -0.01 -0.08 -0.55 8.60 7.95 3d2pB1 GLU 220 HA -0.03 0.27 0.33 -0.75 4.29 4.11 3d2pB1 GLU 220 HB2 -0.03 0.35 0.27 -0.04 2.09 2.64 3d2pB1 GLU 220 HB3 -0.06 -0.12 0.28 -0.04 1.99 2.05 3d2pB1 GLU 220 HG2 -0.05 -0.03 -0.03 -0.04 2.34 2.19 3d2pB1 GLU 220 HG3 -0.03 0.11 0.03 -0.04 2.34 2.41 3d2pB1 THR 221 H -0.10 0.31 -0.08 -0.55 8.28 7.86 3d2pB1 THR 221 HA -0.29 0.34 0.82 -0.75 4.39 4.51 3d2pB1 THR 221 HB -1.89 -0.01 0.10 -0.04 4.32 2.48 3d2pB1 THR 221 HG23 -0.32 0.03 -0.16 -0.04 1.22 0.73 3d2pB1 LEU 222 H 0.14 0.66 0.41 -0.55 8.37 9.04 3d2pB1 LEU 222 HA 0.07 0.11 0.76 -0.75 4.35 4.54 3d2pB1 LEU 222 HB2 0.08 -0.01 -0.02 -0.04 1.64 1.66 3d2pB1 LEU 222 HB3 0.07 0.06 -0.03 -0.04 1.64 1.71 3d2pB1 LEU 222 HG 0.02 -0.00 -0.39 -0.04 1.64 1.22 3d2pB1 LEU 222 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 3d2pB1 LEU 222 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 3d2pB1 SER 223 H 0.13 0.07 0.13 -0.55 8.46 8.24 3d2pB1 SER 223 HA 0.12 0.44 0.72 -0.75 4.49 5.02 3d2pB1 SER 223 HB2 0.05 0.09 -0.06 -0.04 3.95 3.99 3d2pB1 SER 223 HB3 0.12 0.04 0.00 -0.04 3.93 4.05 3d2pB1 ALA 224 H 0.03 0.53 0.14 -0.55 8.40 8.55 3d2pB1 ALA 224 HA 0.04 0.03 0.36 -0.75 4.34 4.02 3d2pB1 ALA 224 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 3d2pB1 GLN 225 H 0.02 0.20 -0.07 -0.55 8.47 8.08 3d2pB1 GLN 225 HA 0.02 0.09 0.43 -0.75 4.36 4.14 3d2pB1 GLN 225 HB2 0.02 0.07 0.10 -0.04 2.15 2.30 3d2pB1 GLN 225 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 3d2pB1 GLN 225 HG2 0.03 -0.02 -0.17 -0.04 2.40 2.20 3d2pB1 GLN 225 HG3 0.02 -0.02 -0.12 -0.04 2.39 2.24 3d2pB1 GLN 225 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 3d2pB1 GLN 225 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68 3d2pB1 GLU 226 H 0.04 0.07 -0.30 -0.55 8.60 7.87 3d2pB1 GLU 226 HA 0.03 0.06 0.41 -0.75 4.29 4.04 3d2pB1 GLU 226 HB2 0.06 0.01 0.14 -0.04 2.09 2.25 3d2pB1 GLU 226 HB3 0.04 0.03 0.07 -0.04 1.99 2.09 3d2pB1 GLU 226 HG2 0.04 0.06 0.04 -0.04 2.34 2.43 3d2pB1 GLU 226 HG3 0.05 -0.08 0.04 -0.04 2.34 2.31 3d2pB1 ALA 227 H 0.04 0.58 -0.17 -0.55 8.40 8.31 3d2pB1 ALA 227 HA 0.03 -0.01 0.41 -0.75 4.34 4.01 3d2pB1 ALA 227 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 3d2pB1 GLN 228 H 0.02 0.67 -0.10 -0.55 8.47 8.50 3d2pB1 GLN 228 HA -0.00 -0.01 0.37 -0.75 4.36 3.97 3d2pB1 GLN 228 HB2 0.00 0.08 0.07 -0.04 2.15 2.26 3d2pB1 GLN 228 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 3d2pB1 GLN 228 HG2 0.00 -0.06 -0.05 -0.04 2.40 2.25 3d2pB1 GLN 228 HG3 0.01 0.30 0.04 -0.04 2.39 2.70 3d2pB1 GLN 228 HE21 0.00 -0.00 -0.09 -0.04 6.97 6.84 3d2pB1 GLN 228 HE22 0.01 -0.01 -0.29 -0.04 7.69 7.37 3d2pB1 SER 229 H 0.01 0.40 -0.23 -0.55 8.46 8.10 3d2pB1 SER 229 HA -0.00 0.02 0.47 -0.75 4.49 4.21 3d2pB1 SER 229 HB2 0.02 0.15 0.18 -0.04 3.95 4.25 3d2pB1 SER 229 HB3 0.02 -0.05 0.02 -0.04 3.93 3.87 3d2pB1 LEU 230 H 0.02 0.54 -0.04 -0.55 8.37 8.34 3d2pB1 LEU 230 HA 0.02 -0.02 0.42 -0.75 4.35 4.02 3d2pB1 LEU 230 HB2 0.02 0.17 0.15 -0.04 1.64 1.94 3d2pB1 LEU 230 HB3 0.01 -0.07 -0.05 -0.04 1.64 1.49 3d2pB1 LEU 230 HG 0.02 0.04 0.05 -0.04 1.64 1.71 3d2pB1 LEU 230 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 3d2pB1 LEU 230 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 3d2pB1 ALA 231 H -0.01 0.37 -0.63 -0.55 8.40 7.59 3d2pB1 ALA 231 HA -0.01 -0.03 0.27 -0.75 4.34 3.82 3d2pB1 ALA 231 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 3d2pB1 GLU 232 H -0.06 0.48 -0.24 -0.55 8.60 8.23 3d2pB1 GLU 232 HA -0.17 -0.01 0.33 -0.75 4.29 3.69 3d2pB1 GLU 232 HB2 -0.18 0.10 0.14 -0.04 2.09 2.11 3d2pB1 GLU 232 HB3 -0.82 -0.06 -0.03 -0.04 1.99 1.04 3d2pB1 GLU 232 HG2 -0.13 -0.04 0.08 -0.04 2.34 2.21 3d2pB1 GLU 232 HG3 -0.08 0.10 0.15 -0.04 2.34 2.47 3d2pB1 HIS 233 H 0.00 0.20 -0.29 -0.55 8.41 7.77 3d2pB1 HIS 233 HA -0.00 0.22 0.85 -0.75 4.63 4.95 3d2pB1 HIS 233 HB2 -0.00 0.01 0.02 -0.04 3.26 3.25 3d2pB1 HIS 233 HB3 -0.00 -0.03 0.15 -0.04 3.20 3.27 3d2pB1 HIS 233 HD2 -0.00 0.01 -0.05 -0.04 6.97 6.89 3d2pB1 HIS 233 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 3d2pB1 ALA 234 H 0.02 0.36 -0.22 -0.55 8.40 8.00 3d2pB1 ALA 234 HA 0.03 0.13 0.51 -0.75 4.34 4.25 3d2pB1 ALA 234 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 3d2pB1 ALA 235 H 0.01 0.10 0.13 -0.55 8.40 8.09 3d2pB1 ALA 235 HA -0.00 0.12 0.36 -0.75 4.34 4.07 3d2pB1 ALA 235 HB3 -0.00 -0.02 0.14 -0.04 1.41 1.49 3d2pB1 SER 236 H -0.02 0.20 0.19 -0.55 8.46 8.29 3d2pB1 SER 236 HA -0.02 0.17 0.40 -0.75 4.49 4.29 3d2pB1 SER 236 HB2 -0.03 0.02 0.06 -0.04 3.95 3.96 3d2pB1 SER 236 HB3 -0.03 0.13 0.13 -0.04 3.93 4.12 3d2pB1 GLU 237 H -0.03 0.07 -0.30 -0.55 8.60 7.81 3d2pB1 GLU 237 HA -0.02 0.07 0.55 -0.75 4.29 4.14 3d2pB1 GLU 237 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 3d2pB1 GLU 237 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 3d2pB1 GLU 237 HG2 0.00 0.02 -0.11 -0.04 2.34 2.21 3d2pB1 GLU 237 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 3d2pB1 THR 238 H -0.01 0.10 -0.09 -0.55 8.28 7.73 3d2pB1 THR 238 HA -0.04 0.02 0.51 -0.75 4.39 4.13 3d2pB1 THR 238 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 3d2pB1 THR 238 HG23 -0.00 0.02 0.08 -0.04 1.22 1.27 3d2pB1 ARG 239 H -0.02 0.22 -0.70 -0.55 8.46 7.40 3d2pB1 ARG 239 HA -0.02 0.08 0.36 -0.75 4.34 4.01 3d2pB1 ARG 239 HB2 -0.02 0.15 -0.19 -0.04 1.90 1.80 3d2pB1 ARG 239 HB3 -0.02 -0.04 0.15 -0.04 1.80 1.85 3d2pB1 ARG 239 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.54 3d2pB1 ARG 239 HG3 -0.02 -0.08 -0.17 -0.04 1.67 1.37 3d2pB1 ARG 239 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 3d2pB1 ARG 239 HD3 -0.03 0.14 -0.04 -0.04 3.22 3.26 3d2pB1 ARG 240 H -0.03 0.68 0.09 -0.55 8.46 8.65 3d2pB1 ARG 240 HA -0.03 0.05 0.40 -0.75 4.34 4.01 3d2pB1 ARG 240 HB2 -0.05 0.03 0.20 -0.04 1.90 2.04 3d2pB1 ARG 240 HB3 -0.04 -0.11 0.01 -0.04 1.80 1.62 3d2pB1 ARG 240 HG2 0.00 0.00 0.07 -0.04 1.67 1.71 3d2pB1 ARG 240 HG3 -0.01 0.28 0.12 -0.04 1.67 2.02 3d2pB1 ARG 240 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 3d2pB1 ARG 240 HD3 0.07 0.10 0.00 -0.04 3.22 3.35 3d2pB1 LEU 241 H -0.10 0.45 -0.16 -0.55 8.37 8.01 3d2pB1 LEU 241 HA -0.31 -0.02 0.35 -0.75 4.35 3.61 3d2pB1 LEU 241 HB2 -0.10 0.10 0.01 -0.04 1.64 1.62 3d2pB1 LEU 241 HB3 -0.14 0.03 -0.14 -0.04 1.64 1.35 3d2pB1 LEU 241 HG -0.18 0.05 0.00 -0.04 1.64 1.47 3d2pB1 LEU 241 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 3d2pB1 LEU 241 HD23 -0.76 -0.02 -0.03 -0.04 0.89 0.04 3d2pB1 ILE 242 H -0.04 0.38 -0.43 -0.55 8.25 7.61 3d2pB1 ILE 242 HA 0.01 0.00 0.36 -0.75 4.18 3.80 3d2pB1 ILE 242 HB -0.01 0.14 0.14 -0.04 1.89 2.11 3d2pB1 ILE 242 HG12 0.01 -0.08 -0.10 -0.04 1.49 1.28 3d2pB1 ILE 242 HG13 -0.01 0.14 0.02 -0.04 1.21 1.32 3d2pB1 ILE 242 HG23 0.01 0.03 -0.26 -0.04 0.93 0.66 3d2pB1 ILE 242 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 3d2pB1 SER 243 H -0.02 0.72 0.05 -0.55 8.46 8.66 3d2pB1 SER 243 HA -0.00 0.02 0.45 -0.75 4.49 4.21 3d2pB1 SER 243 HB2 -0.01 0.00 0.07 -0.04 3.95 3.98 3d2pB1 SER 243 HB3 -0.02 0.09 0.16 -0.04 3.93 4.12 3d2pB1 SER 244 H -0.02 0.57 -0.34 -0.55 8.46 8.12 3d2pB1 SER 244 HA 0.02 0.07 0.58 -0.75 4.49 4.42 3d2pB1 SER 244 HB2 -0.04 0.10 -0.00 -0.04 3.95 3.97 3d2pB1 SER 244 HB3 0.10 0.05 -0.07 -0.04 3.93 3.97 3d2pB1 ALA 245 H 0.04 0.47 -0.09 -0.55 8.40 8.28 3d2pB1 ALA 245 HA 0.13 0.04 0.34 -0.75 4.34 4.09 3d2pB1 ALA 245 HB3 0.10 0.01 0.05 -0.04 1.41 1.54 3d2pB1 VAL 246 H 0.03 0.61 -0.18 -0.55 8.24 8.15 3d2pB1 VAL 246 HA 0.02 0.01 0.25 -0.75 4.13 3.66 3d2pB1 VAL 246 HB 0.01 0.13 0.09 -0.04 2.12 2.31 3d2pB1 VAL 246 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 3d2pB1 VAL 246 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 3d2pB1 ALA 247 H 0.02 0.35 -0.28 -0.55 8.40 7.94 3d2pB1 ALA 247 HA 0.01 0.02 0.36 -0.75 4.34 3.98 3d2pB1 ALA 247 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3d2pB1 ALA 248 H 0.03 0.49 -0.25 -0.55 8.40 8.13 3d2pB1 ALA 248 HA 0.00 0.03 0.42 -0.75 4.34 4.04 3d2pB1 ALA 248 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3d2pB1 LEU 249 H 0.01 0.54 -0.17 -0.55 8.37 8.21 3d2pB1 LEU 249 HA -0.00 0.29 0.34 -0.75 4.35 4.23 3d2pB1 LEU 249 HB2 0.00 0.05 0.10 -0.04 1.64 1.76 3d2pB1 LEU 249 HB3 -0.02 -0.13 -0.02 -0.04 1.64 1.43 3d2pB1 LEU 249 HG 0.02 0.17 -0.06 -0.04 1.64 1.72 3d2pB1 LEU 249 HD13 0.02 -0.06 -0.43 -0.04 0.93 0.42 3d2pB1 LEU 249 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 3d2pB1 GLU 250 H 0.00 0.62 -0.14 -0.55 8.60 8.53 3d2pB1 GLU 250 HA -0.01 -0.02 0.46 -0.75 4.29 3.96 3d2pB1 GLU 250 HB2 0.00 0.14 0.19 -0.04 2.09 2.38 3d2pB1 GLU 250 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.91 3d2pB1 GLU 250 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.23 3d2pB1 GLU 250 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 3d2pB1 GLY 251 H -0.00 0.43 -0.25 -0.55 8.43 8.07 3d2pB1 GLY 251 HA2 -0.00 0.01 0.56 -0.51 4.01 4.07 3d2pB1 GLY 251 HA3 -0.00 -0.06 0.33 -0.51 4.01 3.78 3d2pB1 GLY 252 H -0.00 0.37 -0.42 -0.55 8.43 7.83 3d2pB1 GLY 252 HA2 -0.00 -0.05 0.26 -0.51 4.01 3.71 3d2pB1 GLY 252 HA3 0.01 0.18 0.96 -0.51 4.01 4.66 3d2pB1 VAL 253 H 0.01 0.31 -0.12 -0.55 8.24 7.89 3d2pB1 VAL 253 HA 0.04 0.39 0.44 -0.75 4.13 4.24 3d2pB1 VAL 253 HB 0.00 -0.13 -0.38 -0.04 2.12 1.57 3d2pB1 VAL 253 HG13 -0.03 -0.03 -0.35 -0.04 0.97 0.52 3d2pB1 VAL 253 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 3d2pB1 HIS 254 H 0.14 0.25 0.25 -0.55 8.41 8.50 3d2pB1 HIS 254 HA -0.06 0.02 0.41 -0.75 4.63 4.24 3d2pB1 HIS 254 HB2 -0.05 0.37 0.36 -0.04 3.26 3.90 3d2pB1 HIS 254 HB3 -0.07 -0.10 0.06 -0.04 3.20 3.05 3d2pB1 HIS 254 HD2 -0.05 -0.03 0.05 -0.04 6.97 6.91 3d2pB1 HIS 254 HE1 -0.04 0.01 0.04 -0.04 7.75 7.72 3d2pB1 ARG 255 H 0.03 0.32 0.04 -0.55 8.46 8.30 3d2pB1 ARG 255 HA -0.00 0.27 0.98 -0.75 4.34 4.83 3d2pB1 ARG 255 HB2 -0.00 0.06 0.10 -0.04 1.90 2.01 3d2pB1 ARG 255 HB3 0.02 -0.08 -0.07 -0.04 1.80 1.63 3d2pB1 ARG 255 HG2 0.00 0.01 -0.35 -0.04 1.67 1.29 3d2pB1 ARG 255 HG3 0.02 0.01 -0.07 -0.04 1.67 1.58 3d2pB1 ARG 255 HD2 0.09 -0.10 -0.07 -0.04 3.22 3.10 3d2pB1 ARG 255 HD3 -0.08 0.16 0.13 -0.04 3.22 3.38 3d2pB1 VAL 256 H 0.04 0.57 0.32 -0.55 8.24 8.62 3d2pB1 VAL 256 HA -0.03 0.33 1.07 -0.75 4.13 4.74 3d2pB1 VAL 256 HB -0.02 0.02 0.12 -0.04 2.12 2.20 3d2pB1 VAL 256 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.91 3d2pB1 VAL 256 HG23 0.12 -0.03 -0.14 -0.04 0.95 0.86 3d2pB1 GLN 257 H -0.04 0.72 0.42 -0.55 8.47 9.01 3d2pB1 GLN 257 HA 0.04 0.38 1.17 -0.75 4.36 5.20 3d2pB1 GLN 257 HB2 -0.04 -0.03 0.05 -0.04 2.15 2.09 3d2pB1 GLN 257 HB3 -0.02 -0.02 -0.07 -0.04 2.02 1.87 3d2pB1 GLN 257 HG2 0.01 0.09 -0.06 -0.04 2.40 2.40 3d2pB1 GLN 257 HG3 0.02 -0.12 -0.35 -0.04 2.39 1.90 3d2pB1 GLN 257 HE21 -0.11 0.11 -0.15 -0.04 6.97 6.79 3d2pB1 GLN 257 HE22 -0.05 0.03 -0.14 -0.04 7.69 7.49 3d2pB1 ILE 258 H 0.04 0.65 0.38 -0.55 8.25 8.78 3d2pB1 ILE 258 HA 0.11 0.19 1.12 -0.75 4.18 4.85 3d2pB1 ILE 258 HB 0.05 -0.17 0.24 -0.04 1.89 1.97 3d2pB1 ILE 258 HG12 0.08 0.18 -0.06 -0.04 1.49 1.65 3d2pB1 ILE 258 HG13 0.06 -0.07 -0.06 -0.04 1.21 1.10 3d2pB1 ILE 258 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 3d2pB1 ILE 258 HD13 0.21 0.02 -0.25 -0.04 0.88 0.81 3d2pB1 LEU 259 H 0.05 0.72 0.33 -0.55 8.37 8.93 3d2pB1 LEU 259 HA 0.02 0.33 1.06 -0.75 4.35 5.01 3d2pB1 LEU 259 HB2 0.02 -0.08 -0.31 -0.04 1.64 1.23 3d2pB1 LEU 259 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 3d2pB1 LEU 259 HG 0.01 0.00 -0.36 -0.04 1.64 1.25 3d2pB1 LEU 259 HD13 -0.00 -0.00 -0.29 -0.04 0.93 0.59 3d2pB1 LEU 259 HD23 -0.00 0.05 -0.28 -0.04 0.89 0.61 3d2pB1 ASN 260 H 0.02 0.21 0.05 -0.55 8.53 8.26 3d2pB1 ASN 260 HA 0.02 0.08 0.61 -0.75 4.76 4.72 3d2pB1 ASN 260 HB2 0.01 0.00 -0.44 -0.04 2.88 2.41 3d2pB1 ASN 260 HB3 0.02 0.03 0.07 -0.04 2.79 2.86 3d2pB1 ASN 260 HD21 0.01 0.07 -0.20 -0.04 7.03 6.87 3d2pB1 ASN 260 HD22 0.01 0.04 -0.15 -0.04 7.74 7.60 3d2pB1 GLY 261 H 0.03 0.73 0.28 -0.55 8.43 8.92 3d2pB1 GLY 261 HA2 0.03 0.12 0.39 -0.51 4.01 4.04 3d2pB1 GLY 261 HA3 0.04 0.02 0.25 -0.51 4.01 3.81 3d2pB1 ALA 262 H 0.02 0.07 -0.20 -0.55 8.40 7.75 3d2pB1 ALA 262 HA 0.03 0.15 0.61 -0.75 4.34 4.38 3d2pB1 ALA 262 HB3 0.02 -0.00 0.06 -0.04 1.41 1.44 3d2pB1 ALA 263 H 0.02 0.29 -0.55 -0.55 8.40 7.62 3d2pB1 ALA 263 HA 0.02 0.15 0.83 -0.75 4.34 4.58 3d2pB1 ALA 263 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 3d2pB1 ASP 264 H 0.01 0.15 0.09 -0.55 8.40 8.11 3d2pB1 ASP 264 HA 0.02 0.02 0.16 -0.75 4.63 4.07 3d2pB1 ASP 264 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 3d2pB1 ASP 264 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 3d2pB1 GLY 265 H 0.02 0.15 0.13 -0.55 8.43 8.19 3d2pB1 GLY 265 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 3d2pB1 GLY 265 HA3 0.02 0.15 0.29 -0.51 4.01 3.95 3d2pB1 SER 266 H 0.02 0.50 -0.60 -0.55 8.46 7.84 3d2pB1 SER 266 HA 0.01 0.05 0.34 -0.75 4.49 4.14 3d2pB1 SER 266 HB2 0.02 0.15 0.14 -0.04 3.95 4.22 3d2pB1 SER 266 HB3 0.02 -0.06 -0.11 -0.04 3.93 3.73 3d2pB1 LEU 267 H 0.03 0.13 -0.20 -0.55 8.37 7.79 3d2pB1 LEU 267 HA -0.00 0.05 0.33 -0.75 4.35 3.98 3d2pB1 LEU 267 HB2 0.04 -0.07 -0.05 -0.04 1.64 1.53 3d2pB1 LEU 267 HB3 0.06 0.12 -0.25 -0.04 1.64 1.53 3d2pB1 LEU 267 HG 0.02 -0.08 -0.08 -0.04 1.64 1.46 3d2pB1 LEU 267 HD13 0.05 0.02 -0.13 -0.04 0.93 0.83 3d2pB1 LEU 267 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.76 3d2pB1 LEU 268 H 0.06 0.38 -0.41 -0.55 8.37 7.85 3d2pB1 LEU 268 HA 0.29 0.16 0.57 -0.75 4.35 4.62 3d2pB1 LEU 268 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 3d2pB1 LEU 268 HB3 0.10 0.04 -0.08 -0.04 1.64 1.66 3d2pB1 LEU 268 HG 0.06 0.07 -0.02 -0.04 1.64 1.70 3d2pB1 LEU 268 HD13 0.15 -0.00 -0.16 -0.04 0.93 0.88 3d2pB1 LEU 268 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 3d2pB1 GLN 269 H 0.04 0.40 -0.04 -0.55 8.47 8.32 3d2pB1 GLN 269 HA 0.04 0.08 0.49 -0.75 4.36 4.22 3d2pB1 GLN 269 HB2 0.02 0.01 -0.00 -0.04 2.15 2.13 3d2pB1 GLN 269 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 3d2pB1 GLN 269 HG2 0.01 -0.03 -0.21 -0.04 2.40 2.12 3d2pB1 GLN 269 HG3 0.01 -0.01 -0.23 -0.04 2.39 2.12 3d2pB1 GLN 269 HE21 -0.00 -0.00 -0.05 -0.04 6.97 6.88 3d2pB1 GLN 269 HE22 0.01 0.02 -0.07 -0.04 7.69 7.62 3d2pB1 GLU 270 H -0.02 0.54 -0.05 -0.55 8.60 8.53 3d2pB1 GLU 270 HA -0.06 -0.03 0.48 -0.75 4.29 3.93 3d2pB1 GLU 270 HB2 -0.03 -0.08 -0.01 -0.04 2.09 1.93 3d2pB1 GLU 270 HB3 -0.06 -0.00 0.02 -0.04 1.99 1.90 3d2pB1 GLU 270 HG2 -0.05 -0.12 -0.17 -0.04 2.34 1.95 3d2pB1 GLU 270 HG3 -0.10 0.09 -0.34 -0.04 2.34 1.94 3d2pB1 LEU 271 H -0.16 0.27 -0.29 -0.55 8.37 7.64 3d2pB1 LEU 271 HA -0.43 0.12 0.34 -0.75 4.35 3.62 3d2pB1 LEU 271 HB2 -0.78 0.04 0.03 -0.04 1.64 0.89 3d2pB1 LEU 271 HB3 -0.88 0.02 0.00 -0.04 1.64 0.74 3d2pB1 LEU 271 HG -0.18 0.01 0.03 -0.04 1.64 1.46 3d2pB1 LEU 271 HD13 -0.13 -0.02 -0.08 -0.04 0.93 0.66 3d2pB1 LEU 271 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.51 3d2pB1 PHE 272 H -0.09 0.19 -0.35 -0.55 8.34 7.53 3d2pB1 PHE 272 HA -0.23 0.29 1.07 -0.75 4.62 4.99 3d2pB1 PHE 272 HB2 -0.03 0.10 0.08 -0.04 3.15 3.25 3d2pB1 PHE 272 HB3 0.02 -0.07 0.17 -0.04 3.06 3.14 3d2pB1 PHE 272 HD2 0.02 0.07 -0.00 -0.04 7.28 7.33 3d2pB1 PHE 272 HE2 0.01 -0.01 -0.15 -0.04 7.38 7.19 3d2pB1 PHE 272 HZ -0.00 0.01 -0.09 -0.04 7.32 7.20 3d2pB1 THR 273 H -0.10 0.30 -0.16 -0.55 8.28 7.77 3d2pB1 THR 273 HA 0.18 0.24 0.95 -0.75 4.39 5.01 3d2pB1 THR 273 HB 0.09 -0.12 0.16 -0.04 4.32 4.40 3d2pB1 THR 273 HG23 0.06 0.01 -0.07 -0.04 1.22 1.17 3d2pB1 ARG 274 H 0.20 0.09 0.13 -0.55 8.46 8.33 3d2pB1 ARG 274 HA 0.27 0.20 0.53 -0.75 4.34 4.59 3d2pB1 ARG 274 HB2 0.21 -0.07 0.12 -0.04 1.90 2.12 3d2pB1 ARG 274 HB3 0.30 0.01 0.02 -0.04 1.80 2.08 3d2pB1 ARG 274 HG2 0.32 0.08 -0.01 -0.04 1.67 2.02 3d2pB1 ARG 274 HG3 0.27 0.02 0.06 -0.04 1.67 1.98 3d2pB1 ARG 274 HD2 0.33 -0.02 -0.02 -0.04 3.22 3.47 3d2pB1 ARG 274 HD3 0.12 0.02 -0.01 -0.04 3.22 3.32 3d2pB1 ASN 275 H 0.09 -0.01 -0.03 -0.55 8.53 8.04 3d2pB1 ASN 275 HA 0.08 0.17 0.76 -0.75 4.76 5.01 3d2pB1 ASN 275 HB2 0.04 0.00 0.05 -0.04 2.88 2.93 3d2pB1 ASN 275 HB3 0.02 0.02 0.02 -0.04 2.79 2.81 3d2pB1 ASN 275 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 3d2pB1 ASN 275 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 3d2pB1 GLY 276 H 0.01 -0.07 -0.28 -0.55 8.43 7.54 3d2pB1 GLY 276 HA2 -0.03 0.20 0.15 -0.51 4.01 3.82 3d2pB1 GLY 276 HA3 -0.03 0.17 0.50 -0.51 4.01 4.15 3d2pB1 ILE 277 H -0.01 0.13 0.09 -0.55 8.25 7.91 3d2pB1 ILE 277 HA -0.00 0.13 0.41 -0.75 4.18 3.97 3d2pB1 ILE 277 HB 0.00 -0.09 0.10 -0.04 1.89 1.86 3d2pB1 ILE 277 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.38 3d2pB1 ILE 277 HG13 -0.00 -0.01 -0.24 -0.04 1.21 0.92 3d2pB1 ILE 277 HG23 0.01 0.01 0.03 -0.04 0.93 0.93 3d2pB1 ILE 277 HD13 -0.01 0.07 -0.06 -0.04 0.88 0.83 3d2pB1 GLY 278 H 0.00 0.00 0.14 -0.55 8.43 8.03 3d2pB1 GLY 278 HA2 0.01 0.46 0.67 -0.51 4.01 4.63 3d2pB1 GLY 278 HA3 0.00 0.00 0.51 -0.51 4.01 4.02 3d2pB1 THR 279 H 0.01 0.41 0.42 -0.55 8.28 8.58 3d2pB1 THR 279 HA -0.01 0.19 0.76 -0.75 4.39 4.57 3d2pB1 THR 279 HB 0.03 -0.03 0.32 -0.04 4.32 4.59 3d2pB1 THR 279 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 3d2pB1 SER 280 H -0.03 0.77 0.24 -0.55 8.46 8.89 3d2pB1 SER 280 HA 0.08 0.18 1.14 -0.75 4.49 5.14 3d2pB1 SER 280 HB2 0.05 0.09 0.04 -0.04 3.95 4.09 3d2pB1 SER 280 HB3 0.03 -0.01 0.21 -0.04 3.93 4.12 3d2pB1 ILE 281 H 0.13 0.51 0.31 -0.55 8.25 8.65 3d2pB1 ILE 281 HA 0.28 0.23 1.21 -0.75 4.18 5.14 3d2pB1 ILE 281 HB 0.08 -0.04 0.08 -0.04 1.89 1.97 3d2pB1 ILE 281 HG12 0.09 -0.01 -0.48 -0.04 1.49 1.05 3d2pB1 ILE 281 HG13 0.09 0.19 -0.16 -0.04 1.21 1.28 3d2pB1 ILE 281 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.73 3d2pB1 ILE 281 HD13 0.06 -0.04 -0.14 -0.04 0.88 0.72 3d2pB1 ALA 282 H 0.14 0.54 0.35 -0.55 8.40 8.89 3d2pB1 ALA 282 HA -0.09 0.30 1.02 -0.75 4.34 4.80 3d2pB1 ALA 282 HB3 -0.58 0.03 0.04 -0.04 1.41 0.86 3d2pB1 LYS 283 H -0.10 0.35 0.18 -0.55 8.42 8.30 3d2pB1 LYS 283 HA -0.03 -0.04 0.45 -0.75 4.32 3.94 3d2pB1 LYS 283 HB2 -0.06 0.17 0.12 -0.04 1.87 2.07 3d2pB1 LYS 283 HB3 -0.09 -0.00 0.16 -0.04 1.79 1.81 3d2pB1 LYS 283 HG2 -0.05 0.10 -0.01 -0.04 1.46 1.45 3d2pB1 LYS 283 HG3 -0.05 -0.06 -0.19 -0.04 1.46 1.12 3d2pB1 LYS 283 HD2 -0.02 -0.14 0.09 -0.04 1.69 1.58 3d2pB1 LYS 283 HD3 -0.02 0.11 -0.12 -0.04 1.68 1.61 3d2pB1 LYS 283 HE2 -0.02 0.08 -0.00 -0.04 2.99 3.01 3d2pB1 LYS 283 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3d2pB1 GLU 284 H -0.14 0.18 -0.09 -0.55 8.60 8.00 3d2pB1 GLU 284 HA -0.03 0.10 0.96 -0.75 4.29 4.56 3d2pB1 GLU 284 HB2 -0.09 0.01 0.02 -0.04 2.09 2.00 3d2pB1 GLU 284 HB3 -0.05 0.09 0.08 -0.04 1.99 2.07 3d2pB1 GLU 284 HG2 -0.04 -0.01 -0.26 -0.04 2.34 1.98 3d2pB1 GLU 284 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.27 3d2pB1 ALA 285 H 0.01 0.07 0.15 -0.55 8.40 8.08 3d2pB1 ALA 285 HA 0.14 -0.12 0.48 -0.75 4.34 4.09 3d2pB1 ALA 285 HB3 0.08 0.04 0.16 -0.04 1.41 1.65 3d2pB1 PHE 286 H 0.56 -0.01 0.16 -0.55 8.34 8.49 3d2pB1 PHE 286 HA -0.10 0.02 0.59 -0.75 4.62 4.37 3d2pB1 PHE 286 HB2 0.06 -0.00 0.05 -0.04 3.15 3.22 3d2pB1 PHE 286 HB3 -0.44 -0.07 0.11 -0.04 3.06 2.62 3d2pB1 PHE 286 HD2 -0.15 -0.08 0.00 -0.04 7.28 7.01 3d2pB1 PHE 286 HE2 -0.02 0.15 -0.04 -0.04 7.38 7.42 3d2pB1 PHE 286 HZ -0.01 -0.06 -0.42 -0.04 7.32 6.79 3d2pB1 VAL 287 H 0.05 -0.20 0.19 -0.55 8.24 7.73 3d2pB1 VAL 287 HA 0.06 0.30 0.64 -0.75 4.13 4.39 3d2pB1 VAL 287 HB 0.14 0.15 0.39 -0.04 2.12 2.76 3d2pB1 VAL 287 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 3d2pB1 VAL 287 HG23 0.34 -0.04 -0.25 -0.04 0.95 0.95 3d2pB1 SER 288 H -0.04 0.49 0.37 -0.55 8.46 8.73 3d2pB1 SER 288 HA -0.00 0.16 0.57 -0.75 4.49 4.46 3d2pB1 SER 288 HB2 -0.03 0.03 0.04 -0.04 3.95 3.95 3d2pB1 SER 288 HB3 -0.03 0.12 -0.11 -0.04 3.93 3.86 3d2pB1 ILE 289 H -0.04 0.25 0.15 -0.55 8.25 8.07 3d2pB1 ILE 289 HA -0.13 0.34 1.07 -0.75 4.18 4.70 3d2pB1 ILE 289 HB -0.28 -0.01 0.07 -0.04 1.89 1.63 3d2pB1 ILE 289 HG12 -0.11 0.02 -0.15 -0.04 1.49 1.21 3d2pB1 ILE 289 HG13 -0.05 -0.09 -0.37 -0.04 1.21 0.65 3d2pB1 ILE 289 HG23 -0.65 0.01 -0.18 -0.04 0.93 0.07 3d2pB1 ILE 289 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.60 3d2pB1 ARG 290 H -0.11 0.57 0.30 -0.55 8.46 8.67 3d2pB1 ARG 290 HA -0.02 0.17 0.90 -0.75 4.34 4.64 3d2pB1 ARG 290 HB2 -0.02 0.05 0.06 -0.04 1.90 1.94 3d2pB1 ARG 290 HB3 -0.03 0.00 -0.13 -0.04 1.80 1.60 3d2pB1 ARG 290 HG2 -0.06 -0.01 -0.10 -0.04 1.67 1.46 3d2pB1 ARG 290 HG3 -0.05 -0.02 -0.25 -0.04 1.67 1.31 3d2pB1 ARG 290 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.07 3d2pB1 ARG 290 HD3 -0.05 -0.04 -0.14 -0.04 3.22 2.95 3d2pB1 GLN 291 H -0.03 0.12 0.17 -0.55 8.47 8.19 3d2pB1 GLN 291 HA -0.02 0.19 0.72 -0.75 4.36 4.50 3d2pB1 GLN 291 HB2 -0.01 0.05 0.13 -0.04 2.15 2.29 3d2pB1 GLN 291 HB3 -0.03 -0.09 0.22 -0.04 2.02 2.07 3d2pB1 GLN 291 HG2 -0.09 -0.09 0.01 -0.04 2.40 2.19 3d2pB1 GLN 291 HG3 -0.40 0.03 -0.38 -0.04 2.39 1.61 3d2pB1 GLN 291 HE21 -0.00 0.13 0.14 -0.04 6.97 7.20 3d2pB1 GLN 291 HE22 -0.00 -0.12 0.05 -0.04 7.69 7.58 3d2pB1 ALA 292 H -0.04 0.65 0.28 -0.55 8.40 8.75 3d2pB1 ALA 292 HA -0.11 -0.02 0.42 -0.75 4.34 3.88 3d2pB1 ALA 292 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 3d2pB1 HIS 293 H -0.01 0.08 0.15 -0.55 8.41 8.09 3d2pB1 HIS 293 HA -0.01 0.23 0.53 -0.75 4.63 4.63 3d2pB1 HIS 293 HB2 -0.02 -0.02 0.07 -0.04 3.26 3.25 3d2pB1 HIS 293 HB3 -0.01 -0.11 0.15 -0.04 3.20 3.18 3d2pB1 HIS 293 HD2 -0.00 -0.05 0.08 -0.04 6.97 6.95 3d2pB1 HIS 293 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 3d2pB1 SER 294 H 0.10 0.21 0.12 -0.55 8.46 8.34 3d2pB1 SER 294 HA -0.01 0.09 0.42 -0.75 4.49 4.23 3d2pB1 SER 294 HB2 -0.01 0.04 0.10 -0.04 3.95 4.03 3d2pB1 SER 294 HB3 0.00 0.06 0.16 -0.04 3.93 4.11 3d2pB1 GLY 295 H 0.05 0.07 -0.23 -0.55 8.43 7.76 3d2pB1 GLY 295 HA2 0.02 0.07 0.34 -0.51 4.01 3.93 3d2pB1 GLY 295 HA3 0.03 0.05 0.25 -0.51 4.01 3.83 3d2pB1 ASP 296 H 0.04 0.41 -0.27 -0.55 8.40 8.02 3d2pB1 ASP 296 HA 0.13 0.14 0.69 -0.75 4.63 4.83 3d2pB1 ASP 296 HB2 -0.03 0.08 0.01 -0.04 2.71 2.74 3d2pB1 ASP 296 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.70 3d2pB1 ILE 297 H -0.03 0.50 -0.13 -0.55 8.25 8.05 3d2pB1 ILE 297 HA -0.13 -0.03 0.33 -0.75 4.18 3.60 3d2pB1 ILE 297 HB -0.04 0.17 0.13 -0.04 1.89 2.10 3d2pB1 ILE 297 HG12 -0.14 -0.03 -0.04 -0.04 1.49 1.24 3d2pB1 ILE 297 HG13 -0.07 0.06 0.10 -0.04 1.21 1.26 3d2pB1 ILE 297 HG23 -0.06 -0.03 -0.18 -0.04 0.93 0.61 3d2pB1 ILE 297 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.76 3d2pB1 PRO 298 HA -0.08 0.02 0.39 -0.51 4.44 4.26 3d2pB1 PRO 298 HB2 -0.26 0.07 -0.01 -0.04 2.28 2.03 3d2pB1 PRO 298 HB3 -0.12 0.01 0.07 -0.04 2.02 1.94 3d2pB1 PRO 298 HG2 -0.06 0.10 0.05 -0.04 2.03 2.07 3d2pB1 PRO 298 HG3 -0.05 -0.01 0.03 -0.04 2.03 1.95 3d2pB1 PRO 298 HD2 0.00 0.37 -0.20 -0.04 3.68 3.80 3d2pB1 PRO 298 HD3 -0.03 0.10 0.05 -0.04 3.65 3.72 3d2pB1 HIS 299 H 0.02 0.30 -0.26 -0.55 8.41 7.93 3d2pB1 HIS 299 HA -0.03 0.06 0.52 -0.75 4.63 4.42 3d2pB1 HIS 299 HB2 -0.05 0.05 0.13 -0.04 3.26 3.36 3d2pB1 HIS 299 HB3 -0.04 0.02 0.04 -0.04 3.20 3.18 3d2pB1 HIS 299 HD2 -0.04 0.09 0.09 -0.04 6.97 7.07 3d2pB1 HIS 299 HE1 -0.05 0.02 0.01 -0.04 7.75 7.69 3d2pB1 ILE 300 H -0.00 0.55 -0.07 -0.55 8.25 8.18 3d2pB1 ILE 300 HA -0.00 0.06 0.37 -0.75 4.18 3.86 3d2pB1 ILE 300 HB -0.17 0.06 0.08 -0.04 1.89 1.82 3d2pB1 ILE 300 HG12 -0.03 0.01 -0.10 -0.04 1.49 1.34 3d2pB1 ILE 300 HG13 -0.05 0.05 -0.10 -0.04 1.21 1.08 3d2pB1 ILE 300 HG23 -0.28 -0.01 -0.19 -0.04 0.93 0.41 3d2pB1 ILE 300 HD13 -0.35 -0.02 -0.16 -0.04 0.88 0.31 3d2pB1 ALA 301 H -0.07 0.81 -0.01 -0.55 8.40 8.58 3d2pB1 ALA 301 HA -0.05 0.00 0.41 -0.75 4.34 3.95 3d2pB1 ALA 301 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 3d2pB1 ALA 302 H -0.05 0.57 -0.24 -0.55 8.40 8.13 3d2pB1 ALA 302 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 3d2pB1 ALA 302 HB3 -0.04 0.01 0.11 -0.04 1.41 1.46 3d2pB1 LEU 303 H -0.00 0.24 -0.60 -0.55 8.37 7.47 3d2pB1 LEU 303 HA 0.03 -0.00 0.44 -0.75 4.35 4.06 3d2pB1 LEU 303 HB2 0.03 0.28 0.15 -0.04 1.64 2.07 3d2pB1 LEU 303 HB3 0.03 0.03 -0.08 -0.04 1.64 1.58 3d2pB1 LEU 303 HG 0.05 -0.07 -0.16 -0.04 1.64 1.41 3d2pB1 LEU 303 HD13 0.08 0.01 -0.07 -0.04 0.93 0.90 3d2pB1 LEU 303 HD23 0.06 -0.04 -0.38 -0.04 0.89 0.49 3d2pB1 ILE 304 H -0.02 0.33 -0.35 -0.55 8.25 7.66 3d2pB1 ILE 304 HA -0.02 0.12 0.66 -0.75 4.18 4.18 3d2pB1 ILE 304 HB -0.07 0.14 0.10 -0.04 1.89 2.02 3d2pB1 ILE 304 HG12 -0.11 -0.13 -0.06 -0.04 1.49 1.15 3d2pB1 ILE 304 HG13 -0.02 0.05 -0.05 -0.04 1.21 1.15 3d2pB1 ILE 304 HG23 -0.14 -0.02 -0.20 -0.04 0.93 0.52 3d2pB1 ILE 304 HD13 0.04 -0.03 -0.18 -0.04 0.88 0.67 3d2pB1 ARG 305 H -0.02 0.43 0.01 -0.55 8.46 8.34 3d2pB1 ARG 305 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 3d2pB1 ARG 305 HB2 -0.01 0.11 0.13 -0.04 1.90 2.08 3d2pB1 ARG 305 HB3 -0.00 -0.08 -0.04 -0.04 1.80 1.64 3d2pB1 ARG 305 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 3d2pB1 ARG 305 HG3 -0.01 0.07 0.01 -0.04 1.67 1.70 3d2pB1 ARG 305 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 3d2pB1 ARG 305 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3d2pB1 PRO 306 HA 0.00 -0.05 0.45 -0.51 4.44 4.33 3d2pB1 PRO 306 HB2 -0.00 0.09 0.06 -0.04 2.28 2.39 3d2pB1 PRO 306 HB3 0.00 -0.07 0.11 -0.04 2.02 2.03 3d2pB1 PRO 306 HG2 0.01 0.08 0.05 -0.04 2.03 2.12 3d2pB1 PRO 306 HG3 0.00 -0.06 0.06 -0.04 2.03 2.00 3d2pB1 PRO 306 HD2 -0.00 0.26 -0.13 -0.04 3.68 3.76 3d2pB1 PRO 306 HD3 -0.00 0.02 0.04 -0.04 3.65 3.67 3d2pB1 LEU 307 H -0.00 0.57 0.28 -0.55 8.37 8.68 3d2pB1 LEU 307 HA -0.00 0.01 0.33 -0.75 4.35 3.94 3d2pB1 LEU 307 HB2 -0.01 0.28 -0.15 -0.04 1.64 1.71 3d2pB1 LEU 307 HB3 0.00 -0.12 0.06 -0.04 1.64 1.55 3d2pB1 LEU 307 HG -0.01 0.23 -0.27 -0.04 1.64 1.55 3d2pB1 LEU 307 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 3d2pB1 LEU 307 HD23 -0.01 -0.07 0.13 -0.04 0.89 0.91 3d2pB1 ILE 312 HA 0.02 -0.18 0.37 -0.75 4.18 3.64 3d2pB1 ILE 312 HB 0.01 0.34 0.89 -0.04 1.89 3.09 3d2pB1 ILE 312 HG12 0.01 -0.16 -0.23 -0.04 1.49 1.08 3d2pB1 ILE 312 HG13 0.01 0.05 -2.20 -0.04 1.21 -0.98 3d2pB1 ILE 312 HG23 0.01 -0.06 0.16 -0.04 0.93 1.00 3d2pB1 ILE 312 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 3d2pB1 LEU 313 H 0.04 0.35 -0.28 -0.55 8.37 7.92 3d2pB1 LEU 313 HA 0.06 -0.11 0.31 -0.75 4.35 3.86 3d2pB1 LEU 313 HB2 -0.05 -0.11 -0.10 -0.04 1.64 1.34 3d2pB1 LEU 313 HB3 -0.02 0.18 -0.06 -0.04 1.64 1.69 3d2pB1 LEU 313 HG -0.01 0.15 -0.20 -0.04 1.64 1.54 3d2pB1 LEU 313 HD13 0.02 0.01 -0.11 -0.04 0.93 0.80 3d2pB1 LEU 313 HD23 0.04 0.01 -0.13 -0.04 0.89 0.76 3d2pB1 LEU 314 H 0.30 0.03 -0.01 -0.55 8.37 8.14 3d2pB1 LEU 314 HA 0.09 0.16 0.61 -0.75 4.35 4.45 3d2pB1 LEU 314 HB2 0.07 0.05 0.11 -0.04 1.64 1.83 3d2pB1 LEU 314 HB3 -0.02 -0.22 0.22 -0.04 1.64 1.58 3d2pB1 LEU 314 HG -0.04 -0.01 0.03 -0.04 1.64 1.58 3d2pB1 LEU 314 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.82 3d2pB1 LEU 314 HD23 0.01 0.04 0.00 -0.04 0.89 0.90 3d2pB1 HIS 315 H -0.12 0.01 0.05 -0.55 8.41 7.81 3d2pB1 HIS 315 HA 0.05 -0.02 0.34 -0.75 4.63 4.25 3d2pB1 HIS 315 HB2 0.04 0.18 -0.22 -0.04 3.26 3.21 3d2pB1 HIS 315 HB3 0.04 0.02 -0.01 -0.04 3.20 3.21 3d2pB1 HIS 315 HD2 0.10 -0.05 -0.02 -0.04 6.97 6.96 3d2pB1 HIS 315 HE1 0.09 0.03 -0.03 -0.04 7.75 7.80 3d2pB1 ARG 316 H 0.03 -0.00 -0.01 -0.55 8.46 7.92 3d2pB1 ARG 316 HA 0.05 0.20 0.67 -0.75 4.34 4.49 3d2pB1 ARG 316 HB2 0.02 0.00 0.07 -0.04 1.90 1.96 3d2pB1 ARG 316 HB3 0.04 0.15 -0.06 -0.04 1.80 1.88 3d2pB1 ARG 316 HG2 0.01 -0.23 0.18 -0.04 1.67 1.59 3d2pB1 ARG 316 HG3 0.02 0.05 0.02 -0.04 1.67 1.71 3d2pB1 ARG 316 HD2 0.02 -0.02 -0.11 -0.04 3.22 3.07 3d2pB1 ARG 316 HD3 0.01 -0.02 0.05 -0.04 3.22 3.22 3d2pB1 SER 317 H 0.01 0.05 0.14 -0.55 8.46 8.12 3d2pB1 SER 317 HA 0.01 0.08 0.59 -0.75 4.49 4.42 3d2pB1 SER 317 HB2 0.01 0.00 -0.03 -0.04 3.95 3.89 3d2pB1 SER 317 HB3 0.01 0.03 0.09 -0.04 3.93 4.01 3d2pB1 ARG 318 H 0.01 0.07 0.15 -0.55 8.46 8.13 3d2pB1 ARG 318 HA 0.01 0.03 0.29 -0.75 4.34 3.91 3d2pB1 ARG 318 HB2 0.01 -0.09 0.21 -0.04 1.90 1.98 3d2pB1 ARG 318 HB3 0.00 0.02 0.10 -0.04 1.80 1.89 3d2pB1 ARG 318 HG2 0.01 0.01 -0.09 -0.04 1.67 1.56 3d2pB1 ARG 318 HG3 0.01 -0.05 -0.67 -0.04 1.67 0.91 3d2pB1 ARG 318 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 3d2pB1 ARG 318 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.08 3d2pB1 GLU 319 H 0.01 0.16 0.18 -0.55 8.60 8.40 3d2pB1 GLU 319 HA -0.00 0.20 0.22 -0.75 4.29 3.96 3d2pB1 GLU 319 HB2 0.03 -0.52 0.05 -0.04 2.09 1.61 3d2pB1 GLU 319 HB3 0.08 -0.12 0.23 -0.04 1.99 2.14 3d2pB1 GLU 319 HG2 0.02 -0.15 -0.84 -0.04 2.34 1.33 3d2pB1 GLU 319 HG3 0.04 0.01 -0.15 -0.04 2.34 2.19 3d2pB1 TYR 320 H 0.10 0.22 0.15 -0.55 8.29 8.21 3d2pB1 TYR 320 HA 0.17 0.15 0.64 -0.75 4.56 4.77 3d2pB1 TYR 320 HB2 0.06 0.07 0.07 -0.04 3.06 3.22 3d2pB1 TYR 320 HB3 -0.03 -0.01 0.08 -0.04 2.98 2.99 3d2pB1 TYR 320 HD2 0.17 -0.01 -0.14 -0.04 7.15 7.13 3d2pB1 TYR 320 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.71 3d2pB1 LEU 321 H 0.15 0.02 0.06 -0.55 8.37 8.06 3d2pB1 LEU 321 HA -0.01 0.17 0.33 -0.75 4.35 4.09 3d2pB1 LEU 321 HB2 0.24 -0.06 0.10 -0.04 1.64 1.88 3d2pB1 LEU 321 HB3 0.02 0.04 -0.10 -0.04 1.64 1.56 3d2pB1 LEU 321 HG 0.05 0.04 -0.07 -0.04 1.64 1.62 3d2pB1 LEU 321 HD13 0.03 0.02 -0.09 -0.04 0.93 0.85 3d2pB1 LEU 321 HD23 -0.40 0.01 -0.07 -0.04 0.89 0.38 3d2pB1 GLU 322 H -0.01 -0.02 -0.27 -0.55 8.60 7.75 3d2pB1 GLU 322 HA -0.06 0.13 0.50 -0.75 4.29 4.11 3d2pB1 GLU 322 HB2 -0.03 0.02 0.05 -0.04 2.09 2.08 3d2pB1 GLU 322 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.95 3d2pB1 GLU 322 HG2 -0.01 -0.09 -0.04 -0.04 2.34 2.16 3d2pB1 GLU 322 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 3d2pB1 ASN 323 H -0.12 0.13 -0.28 -0.55 8.53 7.72 3d2pB1 ASN 323 HA -0.18 0.16 0.37 -0.75 4.76 4.36 3d2pB1 ASN 323 HB2 -0.27 0.03 0.07 -0.04 2.88 2.67 3d2pB1 ASN 323 HB3 -0.38 0.04 0.07 -0.04 2.79 2.47 3d2pB1 ASN 323 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.95 3d2pB1 ASN 323 HD22 -0.05 0.04 0.05 -0.04 7.74 7.74 3d2pB1 HIS 324 H -0.24 0.35 -0.36 -0.55 8.41 7.62 3d2pB1 HIS 324 HA -0.10 0.22 0.91 -0.75 4.63 4.90 3d2pB1 HIS 324 HB2 -1.02 0.17 0.07 -0.04 3.26 2.45 3d2pB1 HIS 324 HB3 -0.25 -0.03 0.16 -0.04 3.20 3.04 3d2pB1 HIS 324 HD2 -0.02 0.02 0.02 -0.04 6.97 6.94 3d2pB1 HIS 324 HE1 0.08 -0.02 -0.03 -0.04 7.75 7.74 3d2pB1 ILE 325 H -0.08 0.28 -0.38 -0.55 8.25 7.51 3d2pB1 ILE 325 HA 0.01 0.04 0.31 -0.75 4.18 3.79 3d2pB1 ILE 325 HB -0.07 0.23 0.08 -0.04 1.89 2.09 3d2pB1 ILE 325 HG12 -0.05 -0.06 -0.59 -0.04 1.49 0.75 3d2pB1 ILE 325 HG13 -0.04 0.00 -0.49 -0.04 1.21 0.64 3d2pB1 ILE 325 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.74 3d2pB1 ILE 325 HD13 -0.24 -0.00 -0.06 -0.04 0.88 0.54 3d2pB1 SER 326 H 0.02 0.07 -0.48 -0.55 8.46 7.52 3d2pB1 SER 326 HA 0.00 0.17 0.24 -0.75 4.49 4.15 3d2pB1 SER 326 HB2 0.02 0.02 0.08 -0.04 3.95 4.04 3d2pB1 SER 326 HB3 0.02 -0.05 0.04 -0.04 3.93 3.90 3d2pB1 GLU 327 H 0.11 0.54 -0.39 -0.55 8.60 8.31 3d2pB1 GLU 327 HA 0.04 0.20 0.88 -0.75 4.29 4.65 3d2pB1 GLU 327 HB2 -0.01 0.11 0.26 -0.04 2.09 2.42 3d2pB1 GLU 327 HB3 0.03 -0.08 0.05 -0.04 1.99 1.96 3d2pB1 GLU 327 HG2 0.06 0.31 0.10 -0.04 2.34 2.77 3d2pB1 GLU 327 HG3 -0.01 -0.10 -0.09 -0.04 2.34 2.09 3d2pB1 PHE 328 H 0.26 0.51 -0.19 -0.55 8.34 8.36 3d2pB1 PHE 328 HA 0.05 0.17 0.97 -0.75 4.62 5.05 3d2pB1 PHE 328 HB2 -0.01 0.20 0.14 -0.04 3.15 3.44 3d2pB1 PHE 328 HB3 0.00 -0.04 -0.10 -0.04 3.06 2.88 3d2pB1 PHE 328 HD2 0.01 0.06 -0.13 -0.04 7.28 7.18 3d2pB1 PHE 328 HE2 0.08 0.01 -0.20 -0.04 7.38 7.23 3d2pB1 PHE 328 HZ 0.24 -0.06 -0.17 -0.04 7.32 7.29 3d2pB1 SER 329 H 0.11 0.87 0.48 -0.55 8.46 9.38 3d2pB1 SER 329 HA 0.03 0.20 1.10 -0.75 4.49 5.07 3d2pB1 SER 329 HB2 0.06 -0.03 0.09 -0.04 3.95 4.03 3d2pB1 SER 329 HB3 -0.12 -0.01 -0.05 -0.04 3.93 3.71 3d2pB1 ILE 330 H -0.03 0.58 0.26 -0.55 8.25 8.51 3d2pB1 ILE 330 HA 0.02 0.23 1.15 -0.75 4.18 4.82 3d2pB1 ILE 330 HB -0.02 0.12 0.12 -0.04 1.89 2.07 3d2pB1 ILE 330 HG12 -0.05 -0.04 0.03 -0.04 1.49 1.39 3d2pB1 ILE 330 HG13 -0.06 -0.01 -0.18 -0.04 1.21 0.92 3d2pB1 ILE 330 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.70 3d2pB1 ILE 330 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 3d2pB1 LEU 331 H -0.02 0.53 0.17 -0.55 8.37 8.51 3d2pB1 LEU 331 HA -0.09 0.31 1.12 -0.75 4.35 4.93 3d2pB1 LEU 331 HB2 -0.05 0.00 -0.02 -0.04 1.64 1.53 3d2pB1 LEU 331 HB3 -0.06 -0.13 0.12 -0.04 1.64 1.52 3d2pB1 LEU 331 HG -0.15 0.17 -0.03 -0.04 1.64 1.59 3d2pB1 LEU 331 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 3d2pB1 LEU 331 HD23 -0.61 -0.04 -0.30 -0.04 0.89 -0.10 3d2pB1 GLU 332 H -0.09 0.59 0.28 -0.55 8.60 8.84 3d2pB1 GLU 332 HA -0.12 0.31 1.02 -0.75 4.29 4.75 3d2pB1 GLU 332 HB2 -0.11 -0.13 -0.30 -0.04 2.09 1.50 3d2pB1 GLU 332 HB3 -0.14 0.04 -0.34 -0.04 1.99 1.50 3d2pB1 GLU 332 HG2 -0.09 0.02 -0.23 -0.04 2.34 2.00 3d2pB1 GLU 332 HG3 -0.08 -0.05 -0.08 -0.04 2.34 2.09 3d2pB1 HIS 333 H -0.05 0.78 0.23 -0.55 8.41 8.83 3d2pB1 HIS 333 HA 0.07 -0.15 0.88 -0.75 4.63 4.67 3d2pB1 HIS 333 HB2 0.05 0.01 -0.01 -0.04 3.26 3.28 3d2pB1 HIS 333 HB3 0.46 0.07 0.15 -0.04 3.20 3.84 3d2pB1 HIS 333 HD2 0.35 0.06 -0.10 -0.04 6.97 7.23 3d2pB1 HIS 333 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.69 3d2pB1 ASP 334 H -0.13 0.02 0.10 -0.55 8.40 7.85 3d2pB1 ASP 334 HA -0.12 0.07 0.32 -0.75 4.63 4.14 3d2pB1 ASP 334 HB2 -0.10 -0.09 -0.18 -0.04 2.71 2.30 3d2pB1 ASP 334 HB3 0.07 0.16 -0.08 -0.04 2.70 2.82 3d2pB1 GLY 335 H -0.09 -0.04 -0.38 -0.55 8.43 7.36 3d2pB1 GLY 335 HA2 -0.10 -0.04 0.21 -0.51 4.01 3.58 3d2pB1 GLY 335 HA3 -0.07 0.21 0.52 -0.51 4.01 4.17 3d2pB1 ASN 336 H -0.12 0.70 -0.35 -0.55 8.53 8.21 3d2pB1 ASN 336 HA -0.28 0.13 0.78 -0.75 4.76 4.64 3d2pB1 ASN 336 HB2 -0.73 -0.04 0.12 -0.04 2.88 2.19 3d2pB1 ASN 336 HB3 -0.72 -0.01 -0.04 -0.04 2.79 1.98 3d2pB1 ASN 336 HD21 0.18 0.06 -0.01 -0.04 7.03 7.23 3d2pB1 ASN 336 HD22 0.16 0.03 0.02 -0.04 7.74 7.90 3d2pB1 LEU 337 H -0.30 0.22 0.13 -0.55 8.37 7.87 3d2pB1 LEU 337 HA -0.18 0.13 0.76 -0.75 4.35 4.31 3d2pB1 LEU 337 HB2 -0.14 0.01 0.14 -0.04 1.64 1.60 3d2pB1 LEU 337 HB3 -0.11 0.03 0.00 -0.04 1.64 1.52 3d2pB1 LEU 337 HG -0.56 0.03 0.07 -0.04 1.64 1.14 3d2pB1 LEU 337 HD13 -0.16 -0.01 -0.03 -0.04 0.93 0.68 3d2pB1 LEU 337 HD23 -0.22 0.00 -0.13 -0.04 0.89 0.50 3d2pB1 TYR 338 H -0.03 0.46 0.38 -0.55 8.29 8.55 3d2pB1 TYR 338 HA 0.04 0.15 0.71 -0.75 4.56 4.70 3d2pB1 TYR 338 HB2 -0.07 0.02 0.02 -0.04 3.06 2.98 3d2pB1 TYR 338 HB3 0.15 -0.09 -0.00 -0.04 2.98 2.99 3d2pB1 TYR 338 HD2 0.05 -0.04 -0.05 -0.04 7.15 7.08 3d2pB1 TYR 338 HE2 0.18 0.01 -0.06 -0.04 6.85 6.94 3d2pB1 GLY 339 H 0.05 0.35 0.29 -0.55 8.43 8.58 3d2pB1 GLY 339 HA2 0.07 0.28 0.77 -0.51 4.01 4.63 3d2pB1 GLY 339 HA3 0.07 -0.06 0.46 -0.51 4.01 3.97 3d2pB1 CYS 340 H 0.06 0.60 0.44 -0.55 8.50 9.05 3d2pB1 CYS 340 HA 0.08 0.17 0.81 -0.75 4.58 4.89 3d2pB1 CYS 340 HB2 0.26 0.01 0.14 -0.04 2.97 3.35 3d2pB1 CYS 340 HB3 0.09 -0.04 -0.10 -0.04 2.97 2.89 3d2pB1 ALA 341 H 0.13 0.57 0.42 -0.55 8.40 8.98 3d2pB1 ALA 341 HA 0.05 0.22 0.35 -0.75 4.34 4.21 3d2pB1 ALA 341 HB3 0.08 -0.01 -0.05 -0.04 1.41 1.39 3d2pB1 ALA 342 H -0.13 0.69 0.32 -0.55 8.40 8.73 3d2pB1 ALA 342 HA -0.27 0.31 1.14 -0.75 4.34 4.76 3d2pB1 ALA 342 HB3 -0.93 -0.02 -0.10 -0.04 1.41 0.31 3d2pB1 LEU 343 H -0.08 0.55 0.27 -0.55 8.37 8.56 3d2pB1 LEU 343 HA 0.00 0.29 1.09 -0.75 4.35 4.98 3d2pB1 LEU 343 HB2 0.03 -0.04 0.02 -0.04 1.64 1.61 3d2pB1 LEU 343 HB3 -0.00 0.03 0.17 -0.04 1.64 1.79 3d2pB1 LEU 343 HG -0.01 -0.01 -0.33 -0.04 1.64 1.24 3d2pB1 LEU 343 HD13 0.06 0.03 -0.06 -0.04 0.93 0.92 3d2pB1 LEU 343 HD23 0.02 0.02 -0.13 -0.04 0.89 0.75 3d2pB1 LYS 344 H -0.03 0.74 0.33 -0.55 8.42 8.91 3d2pB1 LYS 344 HA -0.14 0.12 0.81 -0.75 4.32 4.35 3d2pB1 LYS 344 HB2 -0.08 0.00 0.10 -0.04 1.87 1.85 3d2pB1 LYS 344 HB3 -0.34 0.01 0.00 -0.04 1.79 1.43 3d2pB1 LYS 344 HG2 -0.10 0.00 -0.02 -0.04 1.46 1.30 3d2pB1 LYS 344 HG3 -0.04 0.00 -0.22 -0.04 1.46 1.16 3d2pB1 LYS 344 HD2 -0.42 -0.04 -0.09 -0.04 1.69 1.10 3d2pB1 LYS 344 HD3 -0.11 -0.01 -0.12 -0.04 1.68 1.40 3d2pB1 LYS 344 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.85 3d2pB1 LYS 344 HE3 -0.18 -0.01 -0.06 -0.04 2.99 2.71 3d2pB1 THR 345 H -0.39 0.14 0.19 -0.55 8.28 7.67 3d2pB1 THR 345 HA -0.46 0.27 0.99 -0.75 4.39 4.44 3d2pB1 THR 345 HB -0.10 0.05 0.16 -0.04 4.32 4.38 3d2pB1 THR 345 HG23 -0.07 0.04 -0.21 -0.04 1.22 0.94 3d2pB1 PHE 346 H -0.04 0.41 0.19 -0.55 8.34 8.35 3d2pB1 PHE 346 HA -0.02 0.09 0.82 -0.75 4.62 4.76 3d2pB1 PHE 346 HB2 -0.01 0.26 0.06 -0.04 3.15 3.42 3d2pB1 PHE 346 HB3 -0.03 -0.26 0.10 -0.04 3.06 2.83 3d2pB1 PHE 346 HD2 -0.02 0.06 -0.27 -0.04 7.28 7.01 3d2pB1 PHE 346 HE2 -0.03 -0.06 -0.24 -0.04 7.38 7.01 3d2pB1 PHE 346 HZ -0.07 0.01 -0.20 -0.04 7.32 7.03 3d2pB1 ALA 347 H 0.15 0.07 0.15 -0.55 8.40 8.23 3d2pB1 ALA 347 HA 0.05 0.14 0.56 -0.75 4.34 4.33 3d2pB1 ALA 347 HB3 0.05 -0.01 0.12 -0.04 1.41 1.53 3d2pB1 GLU 348 H 0.12 -0.05 -0.15 -0.55 8.60 7.97 3d2pB1 GLU 348 HA 0.04 0.10 0.72 -0.75 4.29 4.40 3d2pB1 GLU 348 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 3d2pB1 GLU 348 HB3 0.03 -0.01 0.05 -0.04 1.99 2.03 3d2pB1 GLU 348 HG2 -0.02 0.10 0.05 -0.04 2.34 2.44 3d2pB1 GLU 348 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 3d2pB1 ALA 349 H 0.04 0.14 0.20 -0.55 8.40 8.23 3d2pB1 ALA 349 HA 0.06 0.25 0.53 -0.75 4.34 4.42 3d2pB1 ALA 349 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 3d2pB1 ASP 350 H 0.05 0.02 -0.10 -0.55 8.40 7.82 3d2pB1 ASP 350 HA 0.05 0.12 0.82 -0.75 4.63 4.86 3d2pB1 ASP 350 HB2 0.03 -0.06 0.21 -0.04 2.71 2.85 3d2pB1 ASP 350 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 3d2pB1 CYS 351 H 0.13 0.20 -0.40 -0.55 8.50 7.89 3d2pB1 CYS 351 HA 0.19 0.30 1.08 -0.75 4.58 5.39 3d2pB1 CYS 351 HB2 0.16 -0.03 0.03 -0.04 2.97 3.08 3d2pB1 CYS 351 HB3 0.06 0.03 -0.03 -0.04 2.97 2.99 3d2pB1 GLY 352 H 0.34 0.51 0.42 -0.55 8.43 9.15 3d2pB1 GLY 352 HA2 0.40 0.17 0.58 -0.51 4.01 4.64 3d2pB1 GLY 352 HA3 0.20 0.09 0.39 -0.51 4.01 4.18 3d2pB1 GLU 353 H 0.17 0.62 0.33 -0.55 8.60 9.17 3d2pB1 GLU 353 HA 0.27 0.22 1.15 -0.75 4.29 5.17 3d2pB1 GLU 353 HB2 0.31 -0.04 -0.11 -0.04 2.09 2.21 3d2pB1 GLU 353 HB3 0.26 -0.08 0.03 -0.04 1.99 2.16 3d2pB1 GLU 353 HG2 0.07 -0.08 -0.53 -0.04 2.34 1.76 3d2pB1 GLU 353 HG3 0.10 0.22 -0.07 -0.04 2.34 2.56 3d2pB1 ILE 354 H 0.15 0.56 0.29 -0.55 8.25 8.71 3d2pB1 ILE 354 HA 0.08 0.33 1.01 -0.75 4.18 4.85 3d2pB1 ILE 354 HB 0.19 0.01 0.05 -0.04 1.89 2.10 3d2pB1 ILE 354 HG12 0.20 -0.11 -0.15 -0.04 1.49 1.40 3d2pB1 ILE 354 HG13 0.11 0.10 0.02 -0.04 1.21 1.41 3d2pB1 ILE 354 HG23 0.15 0.00 0.02 -0.04 0.93 1.06 3d2pB1 ILE 354 HD13 0.26 -0.01 -0.08 -0.04 0.88 1.01 3d2pB1 ALA 355 H -0.01 0.76 0.34 -0.55 8.40 8.95 3d2pB1 ALA 355 HA 0.01 0.14 0.81 -0.75 4.34 4.55 3d2pB1 ALA 355 HB3 -0.03 0.00 -0.06 -0.04 1.41 1.29 3d2pB1 CYS 356 H 0.04 0.18 0.12 -0.55 8.50 8.29 3d2pB1 CYS 356 HA 0.06 0.13 0.27 -0.75 4.58 4.29 3d2pB1 CYS 356 HB2 0.05 0.11 -0.32 -0.04 2.97 2.77 3d2pB1 CYS 356 HB3 0.27 0.04 0.06 -0.04 2.97 3.30 3d2pB1 LEU 357 H 0.07 -0.01 -0.22 -0.55 8.37 7.66 3d2pB1 LEU 357 HA 0.04 0.31 0.72 -0.75 4.35 4.66 3d2pB1 LEU 357 HB2 0.12 -0.01 0.00 -0.04 1.64 1.72 3d2pB1 LEU 357 HB3 0.08 -0.06 0.09 -0.04 1.64 1.70 3d2pB1 LEU 357 HG -0.28 -0.05 -0.17 -0.04 1.64 1.09 3d2pB1 LEU 357 HD13 0.01 0.04 -0.01 -0.04 0.93 0.92 3d2pB1 LEU 357 HD23 -0.18 -0.02 -0.09 -0.04 0.89 0.56 3d2pB1 ALA 358 H 0.01 0.50 0.38 -0.55 8.40 8.74 3d2pB1 ALA 358 HA -0.07 0.04 0.69 -0.75 4.34 4.25 3d2pB1 ALA 358 HB3 0.01 0.05 -0.10 -0.04 1.41 1.33 3d2pB1 VAL 359 H -0.07 0.23 0.15 -0.55 8.24 8.00 3d2pB1 VAL 359 HA 0.06 0.32 0.85 -0.75 4.13 4.61 3d2pB1 VAL 359 HB -0.05 -0.09 0.06 -0.04 2.12 2.01 3d2pB1 VAL 359 HG13 0.12 0.03 -0.19 -0.04 0.97 0.88 3d2pB1 VAL 359 HG23 0.01 -0.06 -0.18 -0.04 0.95 0.67 3d2pB1 SER 360 H 0.10 0.56 0.24 -0.55 8.46 8.81 3d2pB1 SER 360 HA 0.03 0.19 0.28 -0.75 4.49 4.23 3d2pB1 SER 360 HB2 0.07 0.00 0.13 -0.04 3.95 4.11 3d2pB1 SER 360 HB3 0.11 0.12 0.14 -0.04 3.93 4.25 3d2pB1 PRO 361 HA -0.03 0.05 0.37 -0.51 4.44 4.32 3d2pB1 PRO 361 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 3d2pB1 PRO 361 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 3d2pB1 PRO 361 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 3d2pB1 PRO 361 HG3 -0.01 0.09 0.15 -0.04 2.03 2.22 3d2pB1 PRO 361 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 3d2pB1 PRO 361 HD3 0.01 0.23 0.26 -0.04 3.65 4.11 3d2pB1 GLN 362 H 0.01 0.11 -0.21 -0.55 8.47 7.83 3d2pB1 GLN 362 HA -0.02 0.04 0.37 -0.75 4.36 4.00 3d2pB1 GLN 362 HB2 0.05 0.02 -0.09 -0.04 2.15 2.08 3d2pB1 GLN 362 HB3 0.04 0.02 0.02 -0.04 2.02 2.06 3d2pB1 GLN 362 HG2 0.03 -0.10 0.08 -0.04 2.40 2.38 3d2pB1 GLN 362 HG3 0.09 0.05 0.01 -0.04 2.39 2.50 3d2pB1 GLN 362 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 3d2pB1 GLN 362 HE22 0.05 0.02 0.01 -0.04 7.69 7.74 3d2pB1 ALA 363 H -0.09 0.54 -0.38 -0.55 8.40 7.93 3d2pB1 ALA 363 HA -0.31 0.21 0.83 -0.75 4.34 4.31 3d2pB1 ALA 363 HB3 -0.54 -0.02 0.01 -0.04 1.41 0.82 3d2pB1 GLN 364 H -0.11 0.50 -0.15 -0.55 8.47 8.16 3d2pB1 GLN 364 HA -0.10 -0.13 0.24 -0.75 4.36 3.62 3d2pB1 GLN 364 HB2 -0.06 0.18 0.00 -0.04 2.15 2.23 3d2pB1 GLN 364 HB3 -0.06 0.07 0.07 -0.04 2.02 2.06 3d2pB1 GLN 364 HG2 -0.06 -0.07 0.01 -0.04 2.40 2.25 3d2pB1 GLN 364 HG3 -0.08 -0.14 0.05 -0.04 2.39 2.17 3d2pB1 GLN 364 HE21 -0.06 0.02 0.02 -0.04 6.97 6.91 3d2pB1 GLN 364 HE22 -0.06 -0.06 0.00 -0.04 7.69 7.53 3d2pB1 ASP 365 H -0.07 -0.00 0.18 -0.55 8.40 7.96 3d2pB1 ASP 365 HA -0.01 -0.07 0.36 -0.75 4.63 4.15 3d2pB1 ASP 365 HB2 -0.06 0.31 -0.00 -0.04 2.71 2.92 3d2pB1 ASP 365 HB3 -0.04 0.00 0.24 -0.04 2.70 2.86 3d2pB1 GLY 366 H -0.18 -0.19 0.07 -0.55 8.43 7.58 3d2pB1 GLY 366 HA2 -0.19 0.23 0.72 -0.51 4.01 4.27 3d2pB1 GLY 366 HA3 -0.42 0.17 0.15 -0.51 4.01 3.40 3d2pB1 GLY 367 H -0.07 -0.07 0.09 -0.55 8.43 7.84 3d2pB1 GLY 367 HA2 0.06 0.01 0.29 -0.51 4.01 3.86 3d2pB1 GLY 367 HA3 0.01 0.28 0.47 -0.51 4.01 4.26 3d2pB1 TYR 368 H -0.11 0.12 -0.21 -0.55 8.29 7.54 3d2pB1 TYR 368 HA 0.06 0.15 0.25 -0.75 4.56 4.27 3d2pB1 TYR 368 HB2 -0.00 -0.01 0.01 -0.04 3.06 3.01 3d2pB1 TYR 368 HB3 0.04 0.03 -0.09 -0.04 2.98 2.92 3d2pB1 TYR 368 HD2 -0.01 -0.02 -0.15 -0.04 7.15 6.93 3d2pB1 TYR 368 HE2 -0.17 0.03 -0.05 -0.04 6.85 6.61 3d2pB1 GLY 369 H 0.13 0.04 -0.10 -0.55 8.43 7.95 3d2pB1 GLY 369 HA2 0.00 0.14 0.29 -0.51 4.01 3.93 3d2pB1 GLY 369 HA3 -0.08 0.07 0.23 -0.51 4.01 3.72 3d2pB1 GLU 370 H 0.36 0.04 -0.33 -0.55 8.60 8.12 3d2pB1 GLU 370 HA 0.39 0.07 0.23 -0.75 4.29 4.23 3d2pB1 GLU 370 HB2 0.11 0.02 0.03 -0.04 2.09 2.21 3d2pB1 GLU 370 HB3 0.18 0.01 0.07 -0.04 1.99 2.21 3d2pB1 GLU 370 HG2 0.05 0.03 -0.05 -0.04 2.34 2.34 3d2pB1 GLU 370 HG3 0.09 -0.01 -0.20 -0.04 2.34 2.18 3d2pB1 ARG 371 H 0.20 0.33 -0.33 -0.55 8.46 8.10 3d2pB1 ARG 371 HA 0.14 0.03 0.37 -0.75 4.34 4.12 3d2pB1 ARG 371 HB2 0.17 0.06 0.08 -0.04 1.90 2.17 3d2pB1 ARG 371 HB3 0.11 -0.02 -0.04 -0.04 1.80 1.81 3d2pB1 ARG 371 HG2 0.12 -0.02 -0.02 -0.04 1.67 1.71 3d2pB1 ARG 371 HG3 0.14 0.01 0.01 -0.04 1.67 1.79 3d2pB1 ARG 371 HD2 0.18 -0.00 -0.09 -0.04 3.22 3.26 3d2pB1 ARG 371 HD3 0.30 -0.05 -0.17 -0.04 3.22 3.25 3d2pB1 LEU 372 H 0.15 0.54 -0.19 -0.55 8.37 8.33 3d2pB1 LEU 372 HA 0.11 0.02 0.48 -0.75 4.35 4.21 3d2pB1 LEU 372 HB2 0.10 0.11 0.12 -0.04 1.64 1.93 3d2pB1 LEU 372 HB3 0.10 -0.03 -0.12 -0.04 1.64 1.55 3d2pB1 LEU 372 HG 0.05 0.03 -0.09 -0.04 1.64 1.60 3d2pB1 LEU 372 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 3d2pB1 LEU 372 HD23 -0.01 -0.02 -0.27 -0.04 0.89 0.56 3d2pB1 LEU 373 H 0.24 0.57 -0.09 -0.55 8.37 8.55 3d2pB1 LEU 373 HA 0.25 0.01 0.37 -0.75 4.35 4.23 3d2pB1 LEU 373 HB2 0.42 -0.04 0.01 -0.04 1.64 1.98 3d2pB1 LEU 373 HB3 0.31 0.05 0.12 -0.04 1.64 2.08 3d2pB1 LEU 373 HG 0.24 0.02 -0.36 -0.04 1.64 1.50 3d2pB1 LEU 373 HD13 0.51 -0.01 -0.05 -0.04 0.93 1.33 3d2pB1 LEU 373 HD23 0.20 0.01 -0.05 -0.04 0.89 1.02 3d2pB1 ALA 374 H 0.17 0.68 -0.07 -0.55 8.40 8.64 3d2pB1 ALA 374 HA 0.10 0.01 0.38 -0.75 4.34 4.08 3d2pB1 ALA 374 HB3 0.10 0.02 0.07 -0.04 1.41 1.55 3d2pB1 HIS 375 H 0.22 0.43 -0.36 -0.55 8.41 8.15 3d2pB1 HIS 375 HA 0.05 0.01 0.35 -0.75 4.63 4.29 3d2pB1 HIS 375 HB2 0.06 0.03 0.08 -0.04 3.26 3.38 3d2pB1 HIS 375 HB3 0.07 0.09 0.14 -0.04 3.20 3.45 3d2pB1 HIS 375 HD2 0.04 0.02 -0.26 -0.04 6.97 6.73 3d2pB1 HIS 375 HE1 0.02 0.03 -0.09 -0.04 7.75 7.66 3d2pB1 ILE 376 H 0.19 0.58 -0.12 -0.55 8.25 8.36 3d2pB1 ILE 376 HA 0.05 0.03 0.26 -0.75 4.18 3.76 3d2pB1 ILE 376 HB 0.10 -0.03 -0.04 -0.04 1.89 1.87 3d2pB1 ILE 376 HG12 0.16 -0.08 -0.07 -0.04 1.49 1.46 3d2pB1 ILE 376 HG13 0.18 0.21 0.16 -0.04 1.21 1.73 3d2pB1 ILE 376 HG23 0.15 0.00 -0.17 -0.04 0.93 0.87 3d2pB1 ILE 376 HD13 0.18 -0.00 -0.28 -0.04 0.88 0.74 3d2pB1 ILE 377 H 0.11 0.62 -0.16 -0.55 8.25 8.27 3d2pB1 ILE 377 HA 0.06 0.05 0.48 -0.75 4.18 4.02 3d2pB1 ILE 377 HB 0.03 -0.04 0.03 -0.04 1.89 1.87 3d2pB1 ILE 377 HG12 0.06 -0.00 0.01 -0.04 1.49 1.52 3d2pB1 ILE 377 HG13 0.03 0.09 -0.27 -0.04 1.21 1.02 3d2pB1 ILE 377 HG23 0.13 0.08 -0.05 -0.04 0.93 1.05 3d2pB1 ILE 377 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.77 3d2pB1 ASP 378 H -0.01 0.48 -0.28 -0.55 8.40 8.04 3d2pB1 ASP 378 HA -0.03 0.01 0.47 -0.75 4.63 4.33 3d2pB1 ASP 378 HB2 -0.12 0.22 0.19 -0.04 2.71 2.96 3d2pB1 ASP 378 HB3 -0.08 -0.06 -0.03 -0.04 2.70 2.49 3d2pB1 LYS 379 H -0.14 0.52 -0.02 -0.55 8.42 8.22 3d2pB1 LYS 379 HA -0.08 0.02 0.50 -0.75 4.32 4.01 3d2pB1 LYS 379 HB2 -0.16 -0.02 0.06 -0.04 1.87 1.71 3d2pB1 LYS 379 HB3 -0.04 0.08 0.12 -0.04 1.79 1.91 3d2pB1 LYS 379 HG2 -0.01 0.03 -0.23 -0.04 1.46 1.22 3d2pB1 LYS 379 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.36 3d2pB1 LYS 379 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.59 3d2pB1 LYS 379 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 3d2pB1 LYS 379 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3d2pB1 LYS 379 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 3d2pB1 ALA 380 H -0.00 0.46 -0.36 -0.55 8.40 7.95 3d2pB1 ALA 380 HA 0.01 -0.01 0.14 -0.75 4.34 3.73 3d2pB1 ALA 380 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.37 3d2pB1 ARG 381 H -0.01 0.61 -0.02 -0.55 8.46 8.49 3d2pB1 ARG 381 HA -0.02 0.22 0.52 -0.75 4.34 4.30 3d2pB1 ARG 381 HB2 -0.03 -0.09 0.02 -0.04 1.90 1.76 3d2pB1 ARG 381 HB3 -0.02 0.09 0.19 -0.04 1.80 2.01 3d2pB1 ARG 381 HG2 -0.04 0.04 -0.29 -0.04 1.67 1.33 3d2pB1 ARG 381 HG3 -0.07 -0.09 -0.01 -0.04 1.67 1.46 3d2pB1 ARG 381 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.12 3d2pB1 ARG 381 HD3 -0.07 -0.05 0.05 -0.04 3.22 3.10 3d2pB1 GLY 382 H -0.03 0.56 -0.28 -0.55 8.43 8.13 3d2pB1 GLY 382 HA2 -0.03 -0.10 0.33 -0.51 4.01 3.71 3d2pB1 GLY 382 HA3 -0.03 0.01 0.32 -0.51 4.01 3.81 3d2pB1 ILE 383 H -0.01 0.42 -0.72 -0.55 8.25 7.40 3d2pB1 ILE 383 HA -0.01 0.11 1.00 -0.75 4.18 4.54 3d2pB1 ILE 383 HB 0.00 -0.12 0.17 -0.04 1.89 1.90 3d2pB1 ILE 383 HG12 -0.00 0.11 -0.06 -0.04 1.49 1.49 3d2pB1 ILE 383 HG13 0.00 0.51 -0.02 -0.04 1.21 1.66 3d2pB1 ILE 383 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.72 3d2pB1 ILE 383 HD13 0.01 -0.07 -0.08 -0.04 0.88 0.70 3d2pB1 GLY 384 H -0.01 0.47 -0.05 -0.55 8.43 8.29 3d2pB1 GLY 384 HA2 -0.01 -0.07 0.32 -0.51 4.01 3.74 3d2pB1 GLY 384 HA3 0.00 -0.05 0.72 -0.51 4.01 4.17 3d2pB1 ILE 385 H 0.02 0.01 0.10 -0.55 8.25 7.84 3d2pB1 ILE 385 HA 0.05 -0.13 0.25 -0.75 4.18 3.59 3d2pB1 ILE 385 HB 0.03 0.49 0.18 -0.04 1.89 2.54 3d2pB1 ILE 385 HG12 0.08 0.03 -0.29 -0.04 1.49 1.27 3d2pB1 ILE 385 HG13 0.04 0.09 -0.50 -0.04 1.21 0.80 3d2pB1 ILE 385 HG23 0.08 -0.08 -0.43 -0.04 0.93 0.45 3d2pB1 ILE 385 HD13 0.06 -0.07 -0.18 -0.04 0.88 0.64 3d2pB1 SER 386 H 0.03 0.44 0.35 -0.55 8.46 8.73 3d2pB1 SER 386 HA -0.01 0.18 0.76 -0.75 4.49 4.67 3d2pB1 SER 386 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 3d2pB1 SER 386 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 3d2pB1 ARG 387 H 0.03 0.38 0.31 -0.55 8.46 8.63 3d2pB1 ARG 387 HA -0.14 0.28 1.03 -0.75 4.34 4.76 3d2pB1 ARG 387 HB2 0.08 -0.02 0.16 -0.04 1.90 2.07 3d2pB1 ARG 387 HB3 -0.21 0.01 -0.05 -0.04 1.80 1.51 3d2pB1 ARG 387 HG2 -0.10 0.07 -0.11 -0.04 1.67 1.49 3d2pB1 ARG 387 HG3 -0.01 -0.08 -0.19 -0.04 1.67 1.34 3d2pB1 ARG 387 HD2 -0.06 0.02 -0.08 -0.04 3.22 3.05 3d2pB1 ARG 387 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 3d2pB1 LEU 388 H -0.18 0.66 0.25 -0.55 8.37 8.55 3d2pB1 LEU 388 HA 0.15 0.25 0.95 -0.75 4.35 4.94 3d2pB1 LEU 388 HB2 0.03 0.03 -0.15 -0.04 1.64 1.50 3d2pB1 LEU 388 HB3 -0.08 0.00 0.09 -0.04 1.64 1.61 3d2pB1 LEU 388 HG 0.27 0.01 -0.23 -0.04 1.64 1.64 3d2pB1 LEU 388 HD13 0.15 0.00 -0.31 -0.04 0.93 0.74 3d2pB1 LEU 388 HD23 0.21 -0.01 -0.15 -0.04 0.89 0.90 3d2pB1 PHE 389 H 0.41 0.81 0.49 -0.55 8.34 9.49 3d2pB1 PHE 389 HA 0.11 0.30 1.11 -0.75 4.62 5.39 3d2pB1 PHE 389 HB2 0.03 0.00 0.15 -0.04 3.15 3.29 3d2pB1 PHE 389 HB3 -0.02 -0.02 -0.04 -0.04 3.06 2.94 3d2pB1 PHE 389 HD2 -0.03 0.11 -0.10 -0.04 7.28 7.22 3d2pB1 PHE 389 HE2 -0.08 -0.03 -0.21 -0.04 7.38 7.02 3d2pB1 PHE 389 HZ -0.08 0.12 -0.28 -0.04 7.32 7.03 3d2pB1 ALA 390 H 0.12 0.84 0.36 -0.55 8.40 9.18 3d2pB1 ALA 390 HA -0.11 0.22 0.72 -0.75 4.34 4.43 3d2pB1 ALA 390 HB3 -0.87 -0.01 0.01 -0.04 1.41 0.49 3d2pB1 LEU 391 H -0.05 0.25 0.13 -0.55 8.37 8.15 3d2pB1 LEU 391 HA 0.00 0.42 1.15 -0.75 4.35 5.17 3d2pB1 LEU 391 HB2 0.02 -0.03 0.09 -0.04 1.64 1.69 3d2pB1 LEU 391 HB3 0.05 0.05 -0.04 -0.04 1.64 1.66 3d2pB1 LEU 391 HG -0.00 0.00 -0.10 -0.04 1.64 1.50 3d2pB1 LEU 391 HD13 0.00 -0.04 -0.17 -0.04 0.93 0.68 3d2pB1 LEU 391 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.72 3d2pB1 SER 392 H 0.05 0.58 0.21 -0.55 8.46 8.75 3d2pB1 SER 392 HA 0.03 0.20 0.88 -0.75 4.49 4.84 3d2pB1 SER 392 HB2 -0.00 0.17 -0.24 -0.04 3.95 3.84 3d2pB1 SER 392 HB3 0.04 0.03 -0.20 -0.04 3.93 3.75 3d2pB1 THR 393 H 0.04 0.25 0.21 -0.55 8.28 8.22 3d2pB1 THR 393 HA -0.03 0.09 0.68 -0.75 4.39 4.37 3d2pB1 THR 393 HB -0.01 0.07 0.04 -0.04 4.32 4.37 3d2pB1 THR 393 HG23 0.02 0.02 0.06 -0.04 1.22 1.28 3d2pB1 ASN 394 H 0.08 -0.18 0.01 -0.55 8.53 7.89 3d2pB1 ASN 394 HA 0.10 0.23 0.83 -0.75 4.76 5.17 3d2pB1 ASN 394 HB2 0.05 0.01 0.05 -0.04 2.88 2.94 3d2pB1 ASN 394 HB3 0.04 0.14 -0.03 -0.04 2.79 2.90 3d2pB1 ASN 394 HD21 0.02 0.11 -0.01 -0.04 7.03 7.10 3d2pB1 ASN 394 HD22 0.02 0.03 -0.05 -0.04 7.74 7.71 3d2pB1 THR 395 H 0.11 -0.03 0.07 -0.55 8.28 7.89 3d2pB1 THR 395 HA 0.11 0.17 0.47 -0.75 4.39 4.38 3d2pB1 THR 395 HB 0.24 0.03 0.07 -0.04 4.32 4.62 3d2pB1 THR 395 HG23 -0.05 0.00 0.09 -0.04 1.22 1.23 3d2pB1 GLY 396 H 0.19 0.19 -0.68 -0.55 8.43 7.58 3d2pB1 GLY 396 HA2 0.22 0.10 0.22 -0.51 4.01 4.04 3d2pB1 GLY 396 HA3 0.13 0.12 0.18 -0.51 4.01 3.92 3d2pB1 GLU 397 H 0.13 0.21 -0.14 -0.55 8.60 8.25 3d2pB1 GLU 397 HA 0.06 0.09 0.24 -0.75 4.29 3.93 3d2pB1 GLU 397 HB2 0.07 0.03 0.10 -0.04 2.09 2.26 3d2pB1 GLU 397 HB3 0.09 0.03 -0.02 -0.04 1.99 2.05 3d2pB1 GLU 397 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 3d2pB1 GLU 397 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 3d2pB1 TRP 398 H 0.28 0.11 -0.31 -0.55 7.97 7.50 3d2pB1 TRP 398 HA -0.07 0.06 0.36 -0.75 4.62 4.22 3d2pB1 TRP 398 HB2 -0.10 -0.03 0.07 -0.04 3.23 3.13 3d2pB1 TRP 398 HB3 -0.31 0.12 0.05 -0.04 3.23 3.05 3d2pB1 TRP 398 HD1 -0.09 0.01 -0.00 -0.04 7.22 7.10 3d2pB1 TRP 398 HE1 -0.09 -0.07 -0.02 -0.04 10.20 9.98 3d2pB1 TRP 398 HE3 -1.43 0.06 -0.30 -0.04 7.59 5.88 3d2pB1 TRP 398 HZ2 -0.08 -0.21 -0.11 -0.04 7.44 7.00 3d2pB1 TRP 398 HZ3 -0.55 0.06 -0.14 -0.04 7.13 6.46 3d2pB1 TRP 398 HH2 -0.10 0.02 -0.49 -0.04 7.19 6.58 3d2pB1 PHE 399 H 0.38 0.32 -0.16 -0.55 8.34 8.32 3d2pB1 PHE 399 HA -0.06 0.08 0.38 -0.75 4.62 4.26 3d2pB1 PHE 399 HB2 -0.12 0.07 0.00 -0.04 3.15 3.07 3d2pB1 PHE 399 HB3 -0.78 0.00 -0.11 -0.04 3.06 2.13 3d2pB1 PHE 399 HD2 -0.62 0.15 -0.06 -0.04 7.28 6.71 3d2pB1 PHE 399 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.20 3d2pB1 PHE 399 HZ -0.07 -0.02 -0.07 -0.04 7.32 7.12 3d2pB1 ALA 400 H 0.16 0.53 -0.18 -0.55 8.40 8.36 3d2pB1 ALA 400 HA 0.14 0.35 0.54 -0.75 4.34 4.62 3d2pB1 ALA 400 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 3d2pB1 GLU 401 H -0.05 0.38 -0.42 -0.55 8.60 7.96 3d2pB1 GLU 401 HA -0.05 0.07 0.55 -0.75 4.29 4.11 3d2pB1 GLU 401 HB2 -0.13 0.15 0.14 -0.04 2.09 2.20 3d2pB1 GLU 401 HB3 -0.20 -0.05 0.09 -0.04 1.99 1.79 3d2pB1 GLU 401 HG2 -0.07 -0.04 0.07 -0.04 2.34 2.27 3d2pB1 GLU 401 HG3 -0.04 -0.00 -0.01 -0.04 2.34 2.25 3d2pB1 ARG 402 H -0.00 0.30 -0.81 -0.55 8.46 7.40 3d2pB1 ARG 402 HA -0.14 0.10 0.61 -0.75 4.34 4.16 3d2pB1 ARG 402 HB2 -0.57 0.24 -0.02 -0.04 1.90 1.51 3d2pB1 ARG 402 HB3 -0.12 -0.01 0.12 -0.04 1.80 1.75 3d2pB1 ARG 402 HG2 -0.54 -0.07 -0.01 -0.04 1.67 1.00 3d2pB1 ARG 402 HG3 -0.23 0.01 0.04 -0.04 1.67 1.45 3d2pB1 ARG 402 HD2 -0.61 -0.12 -0.04 -0.04 3.22 2.41 3d2pB1 ARG 402 HD3 -0.43 0.06 -0.06 -0.04 3.22 2.75 3d2pB1 GLY 403 H 0.02 0.19 -0.21 -0.55 8.43 7.88 3d2pB1 GLY 403 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.73 3d2pB1 GLY 403 HA3 -0.03 0.09 0.46 -0.51 4.01 4.02 3d2pB1 PHE 404 H 0.38 0.45 -0.10 -0.55 8.34 8.52 3d2pB1 PHE 404 HA -0.01 0.30 0.88 -0.75 4.62 5.03 3d2pB1 PHE 404 HB2 0.14 -0.06 -0.36 -0.04 3.15 2.83 3d2pB1 PHE 404 HB3 0.02 -0.08 -0.24 -0.04 3.06 2.72 3d2pB1 PHE 404 HD2 0.04 0.07 -0.36 -0.04 7.28 6.99 3d2pB1 PHE 404 HE2 0.11 0.01 -0.24 -0.04 7.38 7.22 3d2pB1 PHE 404 HZ 0.21 -0.03 -0.15 -0.04 7.32 7.31 3d2pB1 GLN 405 H -0.01 0.58 0.36 -0.55 8.47 8.86 3d2pB1 GLN 405 HA 0.03 0.13 0.93 -0.75 4.36 4.70 3d2pB1 GLN 405 HB2 -0.03 -0.00 0.10 -0.04 2.15 2.17 3d2pB1 GLN 405 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 3d2pB1 GLN 405 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 3d2pB1 GLN 405 HG3 -0.01 0.04 -0.12 -0.04 2.39 2.26 3d2pB1 GLN 405 HE21 -0.05 -0.03 0.02 -0.04 6.97 6.87 3d2pB1 GLN 405 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.60 3d2pB1 THR 406 H 0.02 0.08 0.16 -0.55 8.28 7.99 3d2pB1 THR 406 HA 0.04 0.16 0.70 -0.75 4.39 4.53 3d2pB1 THR 406 HB 0.02 -0.01 0.11 -0.04 4.32 4.41 3d2pB1 THR 406 HG23 -0.00 -0.01 0.09 -0.04 1.22 1.26 3d2pB1 ALA 407 H 0.04 0.85 0.46 -0.55 8.40 9.21 3d2pB1 ALA 407 HA 0.01 0.11 0.78 -0.75 4.34 4.49 3d2pB1 ALA 407 HB3 0.05 -0.00 -0.16 -0.04 1.41 1.25 3d2pB1 SER 408 H 0.02 0.14 0.11 -0.55 8.46 8.18 3d2pB1 SER 408 HA 0.00 0.26 0.94 -0.75 4.49 4.94 3d2pB1 SER 408 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 3d2pB1 SER 408 HB3 0.02 0.08 0.00 -0.04 3.93 3.99 3d2pB1 GLU 409 H -0.03 0.22 0.17 -0.55 8.60 8.41 3d2pB1 GLU 409 HA -0.25 0.10 0.36 -0.75 4.29 3.74 3d2pB1 GLU 409 HB2 -0.15 0.09 0.09 -0.04 2.09 2.08 3d2pB1 GLU 409 HB3 -0.03 0.05 0.15 -0.04 1.99 2.12 3d2pB1 GLU 409 HG2 0.01 -0.15 0.01 -0.04 2.34 2.17 3d2pB1 GLU 409 HG3 0.00 0.03 -0.27 -0.04 2.34 2.06 3d2pB1 ASP 410 H -0.02 0.03 -0.32 -0.55 8.40 7.54 3d2pB1 ASP 410 HA -0.03 0.10 0.30 -0.75 4.63 4.24 3d2pB1 ASP 410 HB2 -0.00 -0.07 -0.00 -0.04 2.71 2.59 3d2pB1 ASP 410 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 3d2pB1 GLU 411 H -0.03 0.34 -0.79 -0.55 8.60 7.57 3d2pB1 GLU 411 HA 0.02 0.18 0.94 -0.75 4.29 4.68 3d2pB1 GLU 411 HB2 0.18 0.08 -0.04 -0.04 2.09 2.27 3d2pB1 GLU 411 HB3 0.17 -0.03 -0.00 -0.04 1.99 2.08 3d2pB1 GLU 411 HG2 0.03 0.05 -0.17 -0.04 2.34 2.21 3d2pB1 GLU 411 HG3 0.03 -0.11 -0.14 -0.04 2.34 2.08 3d2pB1 LEU 412 H -0.15 0.17 -0.00 -0.55 8.37 7.83 3d2pB1 LEU 412 HA -0.84 0.02 0.36 -0.75 4.35 3.13 3d2pB1 LEU 412 HB2 -0.24 0.18 0.10 -0.04 1.64 1.64 3d2pB1 LEU 412 HB3 -0.37 -0.02 -0.06 -0.04 1.64 1.14 3d2pB1 LEU 412 HG -0.30 -0.04 0.04 -0.04 1.64 1.31 3d2pB1 LEU 412 HD13 -0.41 -0.00 -0.12 -0.04 0.93 0.36 3d2pB1 LEU 412 HD23 -0.70 -0.01 -0.08 -0.04 0.89 0.06 3d2pB1 PRO 413 HA -0.24 0.12 0.64 -0.51 4.44 4.45 3d2pB1 PRO 413 HB2 -0.73 -0.15 -0.06 -0.04 2.28 1.30 3d2pB1 PRO 413 HB3 -0.43 -0.03 0.10 -0.04 2.02 1.61 3d2pB1 PRO 413 HG2 -1.94 0.07 -0.04 -0.04 2.03 0.09 3d2pB1 PRO 413 HG3 -0.64 0.09 0.03 -0.04 2.03 1.47 3d2pB1 PRO 413 HD2 -0.91 0.05 0.13 -0.04 3.68 2.91 3d2pB1 PRO 413 HD3 -1.16 0.23 0.10 -0.04 3.65 2.78 3d2pB1 GLU 414 H -0.11 0.14 0.10 -0.55 8.60 8.19 3d2pB1 GLU 414 HA -0.07 0.15 0.28 -0.75 4.29 3.90 3d2pB1 GLU 414 HB2 -0.04 0.01 0.19 -0.04 2.09 2.21 3d2pB1 GLU 414 HB3 -0.02 -0.12 0.17 -0.04 1.99 1.98 3d2pB1 GLU 414 HG2 -0.01 0.02 0.01 -0.04 2.34 2.31 3d2pB1 GLU 414 HG3 -0.02 0.03 0.00 -0.04 2.34 2.31 3d2pB1 THR 415 H -0.02 0.08 -0.02 -0.55 8.28 7.77 3d2pB1 THR 415 HA 0.00 0.07 0.31 -0.75 4.39 4.01 3d2pB1 THR 415 HB 0.06 0.08 0.00 -0.04 4.32 4.41 3d2pB1 THR 415 HG23 0.05 0.00 0.07 -0.04 1.22 1.30 3d2pB1 ARG 416 H -0.17 0.09 -0.46 -0.55 8.46 7.36 3d2pB1 ARG 416 HA -0.03 0.07 0.50 -0.75 4.34 4.13 3d2pB1 ARG 416 HB2 -0.40 -0.07 0.01 -0.04 1.90 1.39 3d2pB1 ARG 416 HB3 -0.40 0.10 0.01 -0.04 1.80 1.47 3d2pB1 ARG 416 HG2 -0.27 0.01 -0.07 -0.04 1.67 1.30 3d2pB1 ARG 416 HG3 -0.17 0.02 -0.10 -0.04 1.67 1.37 3d2pB1 ARG 416 HD2 -0.00 -0.02 0.06 -0.04 3.22 3.22 3d2pB1 ARG 416 HD3 0.09 -0.01 -0.06 -0.04 3.22 3.19 3d2pB1 ARG 417 H -0.14 0.67 -0.06 -0.55 8.46 8.38 3d2pB1 ARG 417 HA -0.04 0.02 0.39 -0.75 4.34 3.95 3d2pB1 ARG 417 HB2 -0.11 0.07 -0.05 -0.04 1.90 1.76 3d2pB1 ARG 417 HB3 -0.04 0.02 -0.03 -0.04 1.80 1.71 3d2pB1 ARG 417 HG2 0.03 -0.02 -0.13 -0.04 1.67 1.51 3d2pB1 ARG 417 HG3 -0.04 -0.04 -0.02 -0.04 1.67 1.53 3d2pB1 ARG 417 HD2 -0.01 -0.04 -0.13 -0.04 3.22 3.00 3d2pB1 ARG 417 HD3 -0.01 -0.10 -0.21 -0.04 3.22 2.86 3d2pB1 LYS 418 H -0.02 0.41 -0.24 -0.55 8.42 8.01 3d2pB1 LYS 418 HA 0.01 0.01 0.34 -0.75 4.32 3.93 3d2pB1 LYS 418 HB2 -0.01 -0.03 -0.00 -0.04 1.87 1.79 3d2pB1 LYS 418 HB3 0.00 0.08 0.08 -0.04 1.79 1.90 3d2pB1 LYS 418 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.34 3d2pB1 LYS 418 HG3 0.00 0.03 -0.06 -0.04 1.46 1.38 3d2pB1 LYS 418 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 3d2pB1 LYS 418 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 3d2pB1 LYS 418 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3d2pB1 LYS 418 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3d2pB1 ASP 419 H 0.01 0.45 -0.14 -0.55 8.40 8.17 3d2pB1 ASP 419 HA 0.01 -0.00 0.29 -0.75 4.63 4.17 3d2pB1 ASP 419 HB2 0.02 0.08 0.16 -0.04 2.71 2.93 3d2pB1 ASP 419 HB3 0.02 -0.02 -0.06 -0.04 2.70 2.60 3d2pB1 TYR 420 H 0.13 0.54 -0.16 -0.55 8.29 8.25 3d2pB1 TYR 420 HA -0.03 0.03 0.14 -0.75 4.56 3.95 3d2pB1 TYR 420 HB2 -0.05 -0.07 0.08 -0.04 3.06 2.98 3d2pB1 TYR 420 HB3 -0.05 0.07 0.11 -0.04 2.98 3.07 3d2pB1 TYR 420 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.08 3d2pB1 TYR 420 HE2 -0.01 0.02 0.04 -0.04 6.85 6.86 3d2pB1 ARG 421 H 0.03 0.32 -0.83 -0.55 8.46 7.42 3d2pB1 ARG 421 HA -0.15 0.17 0.58 -0.75 4.34 4.18 3d2pB1 ARG 421 HB2 -0.03 -0.07 0.09 -0.04 1.90 1.85 3d2pB1 ARG 421 HB3 -0.08 -0.05 0.10 -0.04 1.80 1.73 3d2pB1 ARG 421 HG2 0.07 -0.05 -0.26 -0.04 1.67 1.39 3d2pB1 ARG 421 HG3 0.03 0.23 0.06 -0.04 1.67 1.95 3d2pB1 ARG 421 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.12 3d2pB1 ARG 421 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 3d2pB1 ASN 426 HA -0.41 -0.04 0.29 -0.75 4.76 3.85 3d2pB1 ASN 426 HB2 -0.33 0.11 0.02 -0.04 2.88 2.64 3d2pB1 ASN 426 HB3 -0.17 -0.08 0.16 -0.04 2.79 2.66 3d2pB1 ASN 426 HD21 -0.46 -0.12 0.03 -0.04 7.03 6.45 3d2pB1 ASN 426 HD22 -0.74 0.33 0.16 -0.04 7.74 7.45 3d2pB1 SER 427 H 0.17 0.14 0.00 -0.55 8.46 8.22 3d2pB1 SER 427 HA -0.11 0.14 0.53 -0.75 4.49 4.31 3d2pB1 SER 427 HB2 0.01 -0.02 -0.21 -0.04 3.95 3.69 3d2pB1 SER 427 HB3 -0.09 -0.15 0.04 -0.04 3.93 3.68 3d2pB1 HIS 428 H -0.10 0.30 0.16 -0.55 8.41 8.24 3d2pB1 HIS 428 HA 0.07 0.03 0.32 -0.75 4.63 4.29 3d2pB1 HIS 428 HB2 0.05 0.08 0.20 -0.04 3.26 3.55 3d2pB1 HIS 428 HB3 0.05 0.01 -0.03 -0.04 3.20 3.19 3d2pB1 HIS 428 HD2 0.05 0.02 -0.01 -0.04 6.97 6.99 3d2pB1 HIS 428 HE1 0.04 0.02 0.01 -0.04 7.75 7.78 3d2pB1 ILE 429 H 0.12 0.18 0.24 -0.55 8.25 8.24 3d2pB1 ILE 429 HA 0.05 0.21 1.07 -0.75 4.18 4.75 3d2pB1 ILE 429 HB -0.13 0.02 0.03 -0.04 1.89 1.77 3d2pB1 ILE 429 HG12 -0.10 -0.07 -0.32 -0.04 1.49 0.96 3d2pB1 ILE 429 HG13 0.04 0.01 -0.28 -0.04 1.21 0.93 3d2pB1 ILE 429 HG23 -0.23 0.05 0.04 -0.04 0.93 0.74 3d2pB1 ILE 429 HD13 0.29 0.03 -0.27 -0.04 0.88 0.89 3d2pB1 LEU 430 H 0.06 0.68 0.30 -0.55 8.37 8.86 3d2pB1 LEU 430 HA 0.07 0.22 0.97 -0.75 4.35 4.85 3d2pB1 LEU 430 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.59 3d2pB1 LEU 430 HB3 0.19 0.06 -0.21 -0.04 1.64 1.64 3d2pB1 LEU 430 HG 0.07 -0.11 -0.47 -0.04 1.64 1.09 3d2pB1 LEU 430 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 3d2pB1 LEU 430 HD23 0.06 0.01 -0.31 -0.04 0.89 0.61 3d2pB1 VAL 431 H -0.00 0.71 0.30 -0.55 8.24 8.70 3d2pB1 VAL 431 HA -0.25 0.34 1.07 -0.75 4.13 4.54 3d2pB1 VAL 431 HB -0.33 -0.02 -0.23 -0.04 2.12 1.50 3d2pB1 VAL 431 HG13 -1.31 -0.02 -0.18 -0.04 0.97 -0.59 3d2pB1 VAL 431 HG23 -0.29 0.01 -0.24 -0.04 0.95 0.39 3d2pB1 ARG 432 H -0.44 0.49 0.31 -0.55 8.46 8.27 3d2pB1 ARG 432 HA -0.34 0.13 0.83 -0.75 4.34 4.20 3d2pB1 ARG 432 HB2 -1.49 0.00 -0.23 -0.04 1.90 0.15 3d2pB1 ARG 432 HB3 -1.03 -0.06 0.02 -0.04 1.80 0.69 3d2pB1 ARG 432 HG2 -0.30 0.13 -0.15 -0.04 1.67 1.31 3d2pB1 ARG 432 HG3 -0.32 0.18 0.14 -0.04 1.67 1.64 3d2pB1 ARG 432 HD2 -0.39 0.08 -0.09 -0.04 3.22 2.78 3d2pB1 ARG 432 HD3 -0.54 -0.09 -0.11 -0.04 3.22 2.44 3d2pB1 ARG 433 H -0.18 0.15 0.21 -0.55 8.46 8.08 3d2pB1 ARG 433 HA -0.12 0.29 0.84 -0.75 4.34 4.60 3d2pB1 ARG 433 HB2 -0.10 -0.06 0.10 -0.04 1.90 1.79 3d2pB1 ARG 433 HB3 -0.09 -0.04 0.17 -0.04 1.80 1.80 3d2pB1 ARG 433 HG2 -0.04 -0.06 -0.02 -0.04 1.67 1.50 3d2pB1 ARG 433 HG3 -0.04 0.19 0.06 -0.04 1.67 1.83 3d2pB1 ARG 433 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 3d2pB1 ARG 433 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16 3d2pB1 LEU 434 H -0.05 0.77 0.43 -0.55 8.37 8.97 3d2pB1 LEU 434 HA -0.03 0.18 1.01 -0.75 4.35 4.76 3d2pB1 LEU 434 HB2 -0.02 0.09 -0.04 -0.04 1.64 1.63 3d2pB1 LEU 434 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 3d2pB1 LEU 434 HG -0.07 0.04 -0.35 -0.04 1.64 1.22 3d2pB1 LEU 434 HD13 0.00 0.05 -0.29 -0.04 0.93 0.65 3d2pB1 LEU 434 HD23 -0.08 0.01 -0.30 -0.04 0.89 0.48 3d2pB1 HIS 435 H 0.07 0.18 0.10 -0.55 8.41 8.22 3d2pB1 HIS 435 HA -0.02 0.14 0.98 -0.75 4.63 4.97 3d2pB1 HIS 435 HB2 -0.03 0.02 0.02 -0.04 3.26 3.23 3d2pB1 HIS 435 HB3 -0.02 0.01 0.16 -0.04 3.20 3.31 3d2pB1 HIS 435 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.90 3d2pB1 HIS 435 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 3d2pB1 ARG 436 H -0.05 0.21 0.03 -0.55 8.46 8.10 3d2pB1 ARG 436 HA -0.14 0.23 0.32 -0.75 4.34 3.98 3d2pB1 ARG 436 HB2 -0.07 0.02 0.05 -0.04 1.90 1.86 3d2pB1 ARG 436 HB3 -0.05 0.06 0.00 -0.04 1.80 1.78 3d2pB1 ARG 436 HG2 -0.02 -0.05 0.08 -0.04 1.67 1.65 3d2pB1 ARG 436 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.61 3d2pB1 ARG 436 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 3d2pB1 ARG 436 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17