============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 26 0.900 11.311 64.665 11.262 -99.200 -91.000 HIS 50 0.900 -3.806 42.666 27.611 -99.200 -91.000 TYR 54 0.840 -5.273 45.045 39.453 -99.200 -91.000 TYR 55 0.840 -2.106 47.459 32.075 -99.200 -91.000 HIS 70 0.900 -10.408 54.017 23.271 -99.200 -91.000 TYR 73 0.840 -10.442 47.089 19.445 -99.200 -91.000 TYR 75 0.840 -2.736 50.938 11.332 -99.200 -91.000 HIS 83 0.900 -9.992 44.454 13.864 -99.200 -91.000 HIS 118 0.900 -18.715 42.126 40.437 -99.200 -91.000 HIS 132 0.900 -17.537 23.895 35.474 -99.200 -91.000 HIS 148 0.900 4.301 38.553 9.793 -99.200 -91.000 TYR 154 0.840 1.762 49.511 13.666 -99.200 -91.000 PHE 167 1.000 13.888 43.572 7.608 -99.200 -91.000 HIS 168 0.900 21.047 41.341 5.728 -99.200 -91.000 PHE 182 1.000 22.296 60.321 18.762 -99.200 -91.000 PHE 186 1.000 23.916 50.678 11.952 -99.200 -91.000 HIS 206 0.900 19.471 41.509 23.013 -99.200 -91.000 TYR 226 0.840 16.731 42.546 36.499 -99.200 -91.000 TYR 232 0.840 1.712 32.654 24.782 -99.200 -91.000 PHE 233 1.000 3.214 24.269 27.137 -99.200 -91.000 PHE 241 1.000 -13.979 28.371 28.516 -99.200 -91.000 TYR 246 0.840 -6.081 37.618 30.210 -99.200 -91.000 HIS 251 0.900 -5.324 31.615 40.712 -99.200 -91.000 HIS 257 0.900 -2.978 35.653 31.112 -99.200 -91.000 PHE 268 1.000 -5.840 26.390 27.608 -99.200 -91.000 TRP 274 1.040 11.452 36.250 36.930 -99.200 -91.000 TRP6 274 1.020 11.847 38.541 36.488 -99.200 -91.000 TYR 280 0.840 13.528 34.029 21.850 -99.200 -91.000 PHE 290 1.000 0.895 26.461 31.093 -99.200 -91.000 TYR 291 0.840 -2.436 18.987 31.295 -99.200 -91.000 TYR 297 0.840 -9.439 29.016 33.324 -99.200 -91.000 TRP 298 1.040 -12.606 23.602 29.589 -99.200 -91.000 TRP6 298 1.020 -10.927 23.014 28.032 -99.200 -91.000 TYR 310 0.840 3.345 31.271 20.812 -99.200 -91.000 HIS 321 0.900 12.070 37.384 45.142 -99.200 -91.000 PHE 327 1.000 4.309 49.943 28.307 -99.200 -91.000 HIS 335 0.900 18.374 60.537 27.021 -99.200 -91.000 TYR 344 0.840 16.300 52.131 28.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dmeA1 THR 3 HA 0.01 -0.09 0.16 -0.75 4.39 3.71 3dmeA1 THR 3 HB 0.01 -0.00 0.03 -0.04 4.32 4.31 3dmeA1 THR 3 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 3dmeA1 ASP 4 H 0.02 0.03 0.03 -0.55 8.40 7.93 3dmeA1 ASP 4 HA 0.04 0.11 0.40 -0.75 4.63 4.42 3dmeA1 ASP 4 HB2 0.03 -0.06 -0.01 -0.04 2.71 2.62 3dmeA1 ASP 4 HB3 0.04 0.08 -0.11 -0.04 2.70 2.67 3dmeA1 ILE 5 H 0.04 0.51 0.38 -0.55 8.25 8.63 3dmeA1 ILE 5 HA 0.02 0.09 0.71 -0.75 4.18 4.24 3dmeA1 ILE 5 HB 0.03 0.01 0.02 -0.04 1.89 1.90 3dmeA1 ILE 5 HG12 -0.00 0.01 0.03 -0.04 1.49 1.48 3dmeA1 ILE 5 HG13 0.01 0.11 0.10 -0.04 1.21 1.40 3dmeA1 ILE 5 HG23 0.00 -0.04 -0.19 -0.04 0.93 0.67 3dmeA1 ILE 5 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 3dmeA1 ASP 6 H 0.03 0.14 0.07 -0.55 8.40 8.09 3dmeA1 ASP 6 HA 0.04 0.03 0.45 -0.75 4.63 4.39 3dmeA1 ASP 6 HB2 0.06 0.00 0.18 -0.04 2.71 2.91 3dmeA1 ASP 6 HB3 0.07 0.20 0.30 -0.04 2.70 3.22 3dmeA1 CYS 7 H 0.02 0.48 0.16 -0.55 8.50 8.61 3dmeA1 CYS 7 HA -0.01 0.22 1.02 -0.75 4.58 5.06 3dmeA1 CYS 7 HB2 -0.01 0.10 0.09 -0.04 2.97 3.10 3dmeA1 CYS 7 HB3 -0.05 -0.04 -0.15 -0.04 2.97 2.69 3dmeA1 ILE 8 H -0.04 0.71 0.30 -0.55 8.25 8.67 3dmeA1 ILE 8 HA -0.02 0.31 1.00 -0.75 4.18 4.71 3dmeA1 ILE 8 HB -0.01 -0.00 0.08 -0.04 1.89 1.92 3dmeA1 ILE 8 HG12 0.01 0.04 -0.05 -0.04 1.49 1.45 3dmeA1 ILE 8 HG13 0.03 -0.03 -0.38 -0.04 1.21 0.78 3dmeA1 ILE 8 HG23 0.09 -0.02 -0.20 -0.04 0.93 0.76 3dmeA1 ILE 8 HD13 0.12 0.00 -0.21 -0.04 0.88 0.75 3dmeA1 VAL 9 H -0.04 0.60 0.28 -0.55 8.24 8.53 3dmeA1 VAL 9 HA -0.06 0.15 1.00 -0.75 4.13 4.47 3dmeA1 VAL 9 HB -0.05 -0.05 0.09 -0.04 2.12 2.06 3dmeA1 VAL 9 HG13 -0.05 0.03 -0.14 -0.04 0.97 0.77 3dmeA1 VAL 9 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.66 3dmeA1 ILE 10 H -0.05 0.80 0.35 -0.55 8.25 8.80 3dmeA1 ILE 10 HA 0.01 0.21 0.96 -0.75 4.18 4.61 3dmeA1 ILE 10 HB -0.03 -0.18 0.28 -0.04 1.89 1.92 3dmeA1 ILE 10 HG12 -0.05 0.11 -0.07 -0.04 1.49 1.44 3dmeA1 ILE 10 HG13 -0.05 0.02 -0.07 -0.04 1.21 1.06 3dmeA1 ILE 10 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.84 3dmeA1 ILE 10 HD13 0.10 0.01 -0.15 -0.04 0.88 0.80 3dmeA1 GLY 11 H -0.02 0.70 0.18 -0.55 8.43 8.75 3dmeA1 GLY 11 HA2 0.01 -0.14 0.42 -0.51 4.01 3.80 3dmeA1 GLY 11 HA3 0.01 0.21 0.71 -0.51 4.01 4.42 3dmeA1 ALA 12 H 0.02 0.07 0.06 -0.55 8.40 8.00 3dmeA1 ALA 12 HA -0.00 0.31 0.73 -0.75 4.34 4.63 3dmeA1 ALA 12 HB3 0.00 0.04 0.00 -0.04 1.41 1.42 3dmeA1 GLY 13 H 0.02 0.14 -0.22 -0.55 8.43 7.83 3dmeA1 GLY 13 HA2 0.04 0.08 0.75 -0.51 4.01 4.37 3dmeA1 GLY 13 HA3 0.03 -0.00 0.35 -0.51 4.01 3.88 3dmeA1 VAL 14 H 0.02 0.12 0.11 -0.55 8.24 7.94 3dmeA1 VAL 14 HA 0.06 0.17 0.21 -0.75 4.13 3.82 3dmeA1 VAL 14 HB 0.03 0.12 0.02 -0.04 2.12 2.24 3dmeA1 VAL 14 HG13 -0.04 -0.00 0.06 -0.04 0.97 0.94 3dmeA1 VAL 14 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 3dmeA1 VAL 15 H 0.01 -0.03 -0.23 -0.55 8.24 7.44 3dmeA1 VAL 15 HA -0.03 0.19 0.49 -0.75 4.13 4.02 3dmeA1 VAL 15 HB -0.05 -0.07 0.02 -0.04 2.12 1.98 3dmeA1 VAL 15 HG13 -0.11 0.04 -0.17 -0.04 0.97 0.69 3dmeA1 VAL 15 HG23 -0.09 0.01 -0.07 -0.04 0.95 0.76 3dmeA1 GLY 16 H -0.01 -0.06 -0.20 -0.55 8.43 7.61 3dmeA1 GLY 16 HA2 -0.04 0.07 0.39 -0.51 4.01 3.91 3dmeA1 GLY 16 HA3 -0.02 0.26 0.19 -0.51 4.01 3.93 3dmeA1 LEU 17 H 0.03 0.48 -0.41 -0.55 8.37 7.93 3dmeA1 LEU 17 HA 0.00 0.07 0.38 -0.75 4.35 4.05 3dmeA1 LEU 17 HB2 0.17 0.02 -0.02 -0.04 1.64 1.77 3dmeA1 LEU 17 HB3 0.15 0.01 -0.16 -0.04 1.64 1.59 3dmeA1 LEU 17 HG 0.04 -0.07 -0.17 -0.04 1.64 1.40 3dmeA1 LEU 17 HD13 0.06 0.00 -0.11 -0.04 0.93 0.84 3dmeA1 LEU 17 HD23 0.02 0.00 -0.10 -0.04 0.89 0.78 3dmeA1 ALA 18 H -0.00 0.41 -0.21 -0.55 8.40 8.05 3dmeA1 ALA 18 HA -0.57 0.05 0.41 -0.75 4.34 3.47 3dmeA1 ALA 18 HB3 -0.29 0.01 0.02 -0.04 1.41 1.10 3dmeA1 ILE 19 H -0.10 0.48 -0.28 -0.55 8.25 7.80 3dmeA1 ILE 19 HA -0.10 0.03 0.49 -0.75 4.18 3.86 3dmeA1 ILE 19 HB -0.07 0.10 0.08 -0.04 1.89 1.96 3dmeA1 ILE 19 HG12 -0.09 0.00 -0.04 -0.04 1.49 1.32 3dmeA1 ILE 19 HG13 -0.09 0.04 -0.03 -0.04 1.21 1.09 3dmeA1 ILE 19 HG23 -0.07 -0.00 -0.20 -0.04 0.93 0.62 3dmeA1 ILE 19 HD13 -0.08 -0.03 -0.18 -0.04 0.88 0.54 3dmeA1 ALA 20 H -0.06 0.57 -0.11 -0.55 8.40 8.25 3dmeA1 ALA 20 HA -0.04 0.01 0.33 -0.75 4.34 3.88 3dmeA1 ALA 20 HB3 -0.04 0.01 -0.00 -0.04 1.41 1.34 3dmeA1 ARG 21 H -0.08 0.62 -0.24 -0.55 8.46 8.21 3dmeA1 ARG 21 HA -0.03 0.01 0.40 -0.75 4.34 3.96 3dmeA1 ARG 21 HB2 -0.07 0.05 0.10 -0.04 1.90 1.93 3dmeA1 ARG 21 HB3 -0.21 0.09 0.16 -0.04 1.80 1.80 3dmeA1 ARG 21 HG2 -0.10 0.02 -0.29 -0.04 1.67 1.26 3dmeA1 ARG 21 HG3 -0.02 -0.02 -0.08 -0.04 1.67 1.51 3dmeA1 ARG 21 HD2 -0.08 -0.02 0.04 -0.04 3.22 3.11 3dmeA1 ARG 21 HD3 -0.43 -0.05 -0.02 -0.04 3.22 2.69 3dmeA1 ALA 22 H -0.10 0.47 -0.19 -0.55 8.40 8.03 3dmeA1 ALA 22 HA -0.04 0.03 0.40 -0.75 4.34 3.97 3dmeA1 ALA 22 HB3 -0.07 0.00 0.03 -0.04 1.41 1.34 3dmeA1 LEU 23 H -0.03 0.67 -0.07 -0.55 8.37 8.39 3dmeA1 LEU 23 HA 0.07 0.02 0.40 -0.75 4.35 4.08 3dmeA1 LEU 23 HB2 -0.01 0.06 0.06 -0.04 1.64 1.71 3dmeA1 LEU 23 HB3 0.01 -0.02 -0.11 -0.04 1.64 1.48 3dmeA1 LEU 23 HG -0.05 0.05 -0.03 -0.04 1.64 1.56 3dmeA1 LEU 23 HD13 -0.07 -0.03 -0.20 -0.04 0.93 0.58 3dmeA1 LEU 23 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.63 3dmeA1 ALA 24 H 0.00 0.61 -0.19 -0.55 8.40 8.28 3dmeA1 ALA 24 HA 0.04 0.26 0.38 -0.75 4.34 4.26 3dmeA1 ALA 24 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3dmeA1 ALA 25 H 0.00 0.51 -0.17 -0.55 8.40 8.19 3dmeA1 ALA 25 HA -0.00 0.03 0.44 -0.75 4.34 4.05 3dmeA1 ALA 25 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 3dmeA1 GLY 26 H 0.04 0.34 -0.55 -0.55 8.43 7.71 3dmeA1 GLY 26 HA2 -0.01 0.03 0.56 -0.51 4.01 4.08 3dmeA1 GLY 26 HA3 0.07 -0.03 0.31 -0.51 4.01 3.85 3dmeA1 GLY 27 H -0.04 0.51 -0.49 -0.55 8.43 7.86 3dmeA1 GLY 27 HA2 -0.08 0.04 0.27 -0.51 4.01 3.72 3dmeA1 GLY 27 HA3 -0.18 0.02 0.51 -0.51 4.01 3.86 3dmeA1 HIS 28 H -0.01 0.38 -0.05 -0.55 8.41 8.19 3dmeA1 HIS 28 HA -0.00 0.06 0.69 -0.75 4.63 4.62 3dmeA1 HIS 28 HB2 -0.01 0.02 -0.16 -0.04 3.26 3.07 3dmeA1 HIS 28 HB3 -0.01 -0.04 -0.09 -0.04 3.20 3.02 3dmeA1 HIS 28 HD2 -0.01 0.08 -0.04 -0.04 6.97 6.96 3dmeA1 HIS 28 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.61 3dmeA1 GLU 29 H 0.07 0.07 0.19 -0.55 8.60 8.38 3dmeA1 GLU 29 HA 0.02 0.18 0.58 -0.75 4.29 4.31 3dmeA1 GLU 29 HB2 0.02 0.09 0.15 -0.04 2.09 2.30 3dmeA1 GLU 29 HB3 0.03 -0.16 0.24 -0.04 1.99 2.07 3dmeA1 GLU 29 HG2 0.01 -0.03 -0.31 -0.04 2.34 1.97 3dmeA1 GLU 29 HG3 0.00 0.12 0.02 -0.04 2.34 2.44 3dmeA1 VAL 30 H 0.00 0.30 0.14 -0.55 8.24 8.14 3dmeA1 VAL 30 HA -0.00 0.29 1.01 -0.75 4.13 4.67 3dmeA1 VAL 30 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 3dmeA1 VAL 30 HG13 -0.03 -0.05 -0.27 -0.04 0.97 0.58 3dmeA1 VAL 30 HG23 0.02 0.08 -0.34 -0.04 0.95 0.67 3dmeA1 LEU 31 H -0.03 0.64 0.33 -0.55 8.37 8.77 3dmeA1 LEU 31 HA -0.07 0.30 1.00 -0.75 4.35 4.83 3dmeA1 LEU 31 HB2 -0.05 0.02 0.04 -0.04 1.64 1.60 3dmeA1 LEU 31 HB3 -0.05 -0.03 0.16 -0.04 1.64 1.67 3dmeA1 LEU 31 HG -0.14 -0.06 -0.38 -0.04 1.64 1.02 3dmeA1 LEU 31 HD13 -0.12 0.06 -0.08 -0.04 0.93 0.75 3dmeA1 LEU 31 HD23 -0.16 -0.00 -0.10 -0.04 0.89 0.58 3dmeA1 VAL 32 H -0.11 0.73 0.31 -0.55 8.24 8.62 3dmeA1 VAL 32 HA -0.08 0.25 1.06 -0.75 4.13 4.61 3dmeA1 VAL 32 HB -0.16 -0.08 0.10 -0.04 2.12 1.94 3dmeA1 VAL 32 HG13 -0.11 -0.02 -0.37 -0.04 0.97 0.43 3dmeA1 VAL 32 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.69 3dmeA1 ALA 33 H -0.06 0.58 0.28 -0.55 8.40 8.64 3dmeA1 ALA 33 HA -0.21 0.29 0.94 -0.75 4.34 4.60 3dmeA1 ALA 33 HB3 -0.02 0.04 0.01 -0.04 1.41 1.39 3dmeA1 GLU 34 H -0.22 0.83 0.29 -0.55 8.60 8.96 3dmeA1 GLU 34 HA -0.01 -0.07 0.92 -0.75 4.29 4.37 3dmeA1 GLU 34 HB2 -0.13 -0.11 -0.15 -0.04 2.09 1.67 3dmeA1 GLU 34 HB3 -0.36 0.19 -0.04 -0.04 1.99 1.73 3dmeA1 GLU 34 HG2 0.32 0.19 -0.10 -0.04 2.34 2.72 3dmeA1 GLU 34 HG3 0.24 0.12 -0.27 -0.04 2.34 2.40 3dmeA1 ALA 35 H 0.05 0.05 0.10 -0.55 8.40 8.06 3dmeA1 ALA 35 HA 0.07 0.08 0.09 -0.75 4.34 3.83 3dmeA1 ALA 35 HB3 0.04 0.00 0.02 -0.04 1.41 1.44 3dmeA1 ALA 36 H 0.11 -0.09 -0.09 -0.55 8.40 7.78 3dmeA1 ALA 36 HA 0.09 0.18 0.50 -0.75 4.34 4.35 3dmeA1 ALA 36 HB3 0.09 0.00 0.07 -0.04 1.41 1.52 3dmeA1 GLU 37 H 0.05 0.12 0.14 -0.55 8.60 8.37 3dmeA1 GLU 37 HA 0.17 0.13 0.52 -0.75 4.29 4.36 3dmeA1 GLU 37 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.10 3dmeA1 GLU 37 HB3 -0.01 0.06 0.08 -0.04 1.99 2.08 3dmeA1 GLU 37 HG2 0.06 -0.06 0.04 -0.04 2.34 2.35 3dmeA1 GLU 37 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 3dmeA1 GLY 38 H -0.05 -0.01 -0.19 -0.55 8.43 7.63 3dmeA1 GLY 38 HA2 -1.71 0.23 0.55 -0.51 4.01 2.57 3dmeA1 GLY 38 HA3 -0.41 0.07 0.28 -0.51 4.01 3.44 3dmeA1 ILE 39 H -0.17 0.20 0.07 -0.55 8.25 7.81 3dmeA1 ILE 39 HA 0.39 0.06 0.70 -0.75 4.18 4.56 3dmeA1 ILE 39 HB 0.14 0.09 0.04 -0.04 1.89 2.12 3dmeA1 ILE 39 HG12 0.06 -0.00 0.04 -0.04 1.49 1.54 3dmeA1 ILE 39 HG13 0.07 -0.02 -0.20 -0.04 1.21 1.02 3dmeA1 ILE 39 HG23 0.49 0.01 -0.05 -0.04 0.93 1.34 3dmeA1 ILE 39 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.66 3dmeA1 GLY 40 H 0.11 0.28 0.10 -0.55 8.43 8.38 3dmeA1 GLY 40 HA2 0.05 -0.19 0.28 -0.51 4.01 3.64 3dmeA1 GLY 40 HA3 0.07 0.14 0.11 -0.51 4.01 3.82 3dmeA1 THR 41 H 0.05 0.05 -0.27 -0.55 8.28 7.56 3dmeA1 THR 41 HA -0.04 0.28 0.70 -0.75 4.39 4.58 3dmeA1 THR 41 HB -0.05 0.06 0.05 -0.04 4.32 4.34 3dmeA1 THR 41 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.99 3dmeA1 GLY 42 H 0.02 -0.12 -0.17 -0.55 8.43 7.61 3dmeA1 GLY 42 HA2 -0.04 0.26 0.31 -0.51 4.01 4.03 3dmeA1 GLY 42 HA3 0.04 -0.08 0.38 -0.51 4.01 3.83 3dmeA1 THR 43 H 0.06 0.14 0.15 -0.55 8.28 8.08 3dmeA1 THR 43 HA 0.08 0.21 0.49 -0.75 4.39 4.42 3dmeA1 THR 43 HB 0.06 -0.08 0.09 -0.04 4.32 4.36 3dmeA1 THR 43 HG23 0.08 0.02 0.11 -0.04 1.22 1.39 3dmeA1 SER 44 H 0.03 -0.07 -0.60 -0.55 8.46 7.27 3dmeA1 SER 44 HA 0.03 0.17 0.69 -0.75 4.49 4.62 3dmeA1 SER 44 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.90 3dmeA1 SER 44 HB3 0.01 0.13 0.12 -0.04 3.93 4.15 3dmeA1 SER 45 H -0.00 0.43 -0.45 -0.55 8.46 7.89 3dmeA1 SER 45 HA -0.05 0.11 0.80 -0.75 4.49 4.59 3dmeA1 SER 45 HB2 -0.12 -0.03 0.18 -0.04 3.95 3.94 3dmeA1 SER 45 HB3 -0.05 0.34 0.02 -0.04 3.93 4.20 3dmeA1 ARG 46 H 0.05 0.04 -0.34 -0.55 8.46 7.66 3dmeA1 ARG 46 HA 0.20 0.26 0.78 -0.75 4.34 4.82 3dmeA1 ARG 46 HB2 0.14 -0.21 0.24 -0.04 1.90 2.03 3dmeA1 ARG 46 HB3 0.26 0.20 0.36 -0.04 1.80 2.58 3dmeA1 ARG 46 HG2 0.05 0.11 0.03 -0.04 1.67 1.82 3dmeA1 ARG 46 HG3 -0.05 -0.07 -0.41 -0.04 1.67 1.11 3dmeA1 ARG 46 HD2 -0.15 -0.17 -0.04 -0.04 3.22 2.82 3dmeA1 ARG 46 HD3 0.13 0.03 0.05 -0.04 3.22 3.39 3dmeA1 ASN 47 H 0.08 0.18 -0.17 -0.55 8.53 8.08 3dmeA1 ASN 47 HA 0.31 0.24 0.71 -0.75 4.76 5.26 3dmeA1 ASN 47 HB2 0.17 -0.12 0.17 -0.04 2.88 3.05 3dmeA1 ASN 47 HB3 0.14 0.15 -0.08 -0.04 2.79 2.95 3dmeA1 ASN 47 HD21 0.02 0.05 -0.10 -0.04 7.03 6.97 3dmeA1 ASN 47 HD22 0.06 0.06 -0.16 -0.04 7.74 7.66 3dmeA1 SER 48 H 0.25 0.10 0.12 -0.55 8.46 8.38 3dmeA1 SER 48 HA -0.01 0.21 0.37 -0.75 4.49 4.31 3dmeA1 SER 48 HB2 0.18 -0.07 -0.08 -0.04 3.95 3.94 3dmeA1 SER 48 HB3 0.28 0.15 0.01 -0.04 3.93 4.34 3dmeA1 GLU 49 H 0.08 -0.06 -0.15 -0.55 8.60 7.92 3dmeA1 GLU 49 HA 0.01 -0.06 0.24 -0.75 4.29 3.73 3dmeA1 GLU 49 HB2 -0.01 0.36 -0.04 -0.04 2.09 2.36 3dmeA1 GLU 49 HB3 -0.01 0.29 0.41 -0.04 1.99 2.63 3dmeA1 GLU 49 HG2 -0.02 -0.14 0.05 -0.04 2.34 2.19 3dmeA1 GLU 49 HG3 -0.02 0.03 -0.32 -0.04 2.34 1.99 3dmeA1 VAL 50 H 0.03 -0.10 -0.17 -0.55 8.24 7.46 3dmeA1 VAL 50 HA -0.07 0.35 0.87 -0.75 4.13 4.52 3dmeA1 VAL 50 HB -0.27 -0.16 0.03 -0.04 2.12 1.67 3dmeA1 VAL 50 HG13 -0.43 0.03 -0.26 -0.04 0.97 0.27 3dmeA1 VAL 50 HG23 0.08 0.02 -0.12 -0.04 0.95 0.89 3dmeA1 ILE 51 H -0.10 0.64 -0.04 -0.55 8.25 8.20 3dmeA1 ILE 51 HA -0.10 0.01 0.68 -0.75 4.18 4.02 3dmeA1 ILE 51 HB -0.11 -0.11 0.10 -0.04 1.89 1.73 3dmeA1 ILE 51 HG12 -0.18 -0.01 -0.19 -0.04 1.49 1.06 3dmeA1 ILE 51 HG13 -0.10 -0.06 -0.37 -0.04 1.21 0.63 3dmeA1 ILE 51 HG23 -0.41 0.04 -0.10 -0.04 0.93 0.42 3dmeA1 ILE 51 HD13 -0.35 0.02 -0.19 -0.04 0.88 0.33 3dmeA1 HIS 52 H 0.06 0.09 0.06 -0.55 8.41 8.08 3dmeA1 HIS 52 HA -0.02 0.07 0.41 -0.75 4.63 4.34 3dmeA1 HIS 52 HB2 0.09 0.01 0.08 -0.04 3.26 3.40 3dmeA1 HIS 52 HB3 0.12 -0.14 -0.03 -0.04 3.20 3.10 3dmeA1 HIS 52 HD2 0.10 -0.09 0.05 -0.04 6.97 6.99 3dmeA1 HIS 52 HE1 0.08 0.09 -0.06 -0.04 7.75 7.82 3dmeA1 ALA 53 H 0.08 0.06 0.11 -0.55 8.40 8.10 3dmeA1 ALA 53 HA 0.05 0.24 0.37 -0.75 4.34 4.25 3dmeA1 ALA 53 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 3dmeA1 GLY 54 H 0.13 -0.15 -0.10 -0.55 8.43 7.77 3dmeA1 GLY 54 HA2 0.38 -0.04 0.14 -0.51 4.01 3.97 3dmeA1 GLY 54 HA3 0.12 0.32 0.67 -0.51 4.01 4.62 3dmeA1 ILE 55 H -0.07 -0.10 0.05 -0.55 8.25 7.57 3dmeA1 ILE 55 HA -0.02 0.17 0.15 -0.75 4.18 3.72 3dmeA1 ILE 55 HB -0.13 -0.09 0.11 -0.04 1.89 1.74 3dmeA1 ILE 55 HG12 -0.04 0.09 -0.09 -0.04 1.49 1.42 3dmeA1 ILE 55 HG13 -0.03 -0.16 -0.08 -0.04 1.21 0.89 3dmeA1 ILE 55 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 3dmeA1 ILE 55 HD13 -0.10 0.01 -0.06 -0.04 0.88 0.68 3dmeA1 TYR 56 H -0.46 -0.04 -0.03 -0.55 8.29 7.21 3dmeA1 TYR 56 HA -0.17 0.36 0.69 -0.75 4.56 4.69 3dmeA1 TYR 56 HB2 -0.22 -0.07 -0.07 -0.04 3.06 2.66 3dmeA1 TYR 56 HB3 -0.30 0.00 -0.02 -0.04 2.98 2.62 3dmeA1 TYR 56 HD2 -0.09 0.05 -0.03 -0.04 7.15 7.03 3dmeA1 TYR 56 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.73 3dmeA1 TYR 57 H -0.53 -0.02 -0.30 -0.55 8.29 6.90 3dmeA1 TYR 57 HA -0.12 0.12 0.46 -0.75 4.56 4.26 3dmeA1 TYR 57 HB2 -0.08 0.04 -0.18 -0.04 3.06 2.80 3dmeA1 TYR 57 HB3 -0.13 -0.06 -0.06 -0.04 2.98 2.69 3dmeA1 TYR 57 HD2 -0.08 0.13 -0.17 -0.04 7.15 6.99 3dmeA1 TYR 57 HE2 -0.09 -0.00 -0.11 -0.04 6.85 6.61 3dmeA1 PRO 58 HA -0.11 0.10 0.35 -0.51 4.44 4.27 3dmeA1 PRO 58 HB2 -0.04 0.00 0.00 -0.04 2.28 2.21 3dmeA1 PRO 58 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 3dmeA1 PRO 58 HG2 -0.03 0.05 0.06 -0.04 2.03 2.07 3dmeA1 PRO 58 HG3 -0.09 0.09 0.07 -0.04 2.03 2.07 3dmeA1 PRO 58 HD2 0.01 -0.04 0.16 -0.04 3.68 3.76 3dmeA1 PRO 58 HD3 -0.00 0.15 0.21 -0.04 3.65 3.97 3dmeA1 ALA 59 H -0.05 0.10 0.14 -0.55 8.40 8.05 3dmeA1 ALA 59 HA -0.01 0.08 0.29 -0.75 4.34 3.94 3dmeA1 ALA 59 HB3 -0.02 0.02 0.08 -0.04 1.41 1.46 3dmeA1 ASP 60 H 0.00 0.17 0.15 -0.55 8.40 8.18 3dmeA1 ASP 60 HA 0.00 0.02 0.35 -0.75 4.63 4.25 3dmeA1 ASP 60 HB2 -0.00 0.17 -0.18 -0.04 2.71 2.66 3dmeA1 ASP 60 HB3 0.00 -0.02 0.14 -0.04 2.70 2.78 3dmeA1 SER 61 H -0.01 0.48 -0.62 -0.55 8.46 7.77 3dmeA1 SER 61 HA -0.02 0.13 0.58 -0.75 4.49 4.43 3dmeA1 SER 61 HB2 -0.08 -0.15 0.14 -0.04 3.95 3.82 3dmeA1 SER 61 HB3 -0.03 0.16 0.06 -0.04 3.93 4.07 3dmeA1 LEU 62 H -0.03 0.22 0.18 -0.55 8.37 8.19 3dmeA1 LEU 62 HA 0.02 0.15 0.51 -0.75 4.35 4.28 3dmeA1 LEU 62 HB2 0.07 -0.02 0.13 -0.04 1.64 1.78 3dmeA1 LEU 62 HB3 0.23 -0.02 -0.06 -0.04 1.64 1.75 3dmeA1 LEU 62 HG 0.04 0.05 0.07 -0.04 1.64 1.76 3dmeA1 LEU 62 HD13 0.09 0.07 -0.09 -0.04 0.93 0.96 3dmeA1 LEU 62 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 3dmeA1 LYS 63 H -0.31 0.10 -0.07 -0.55 8.42 7.58 3dmeA1 LYS 63 HA -0.72 0.06 0.35 -0.75 4.32 3.26 3dmeA1 LYS 63 HB2 -0.41 0.01 0.06 -0.04 1.87 1.48 3dmeA1 LYS 63 HB3 -1.10 0.02 -0.04 -0.04 1.79 0.63 3dmeA1 LYS 63 HG2 -1.88 0.04 -0.00 -0.04 1.46 -0.42 3dmeA1 LYS 63 HG3 -1.03 -0.25 0.10 -0.04 1.46 0.24 3dmeA1 LYS 63 HD2 -0.24 0.02 0.00 -0.04 1.69 1.42 3dmeA1 LYS 63 HD3 -0.37 0.01 0.02 -0.04 1.68 1.29 3dmeA1 LYS 63 HE2 -0.23 0.08 0.02 -0.04 2.99 2.82 3dmeA1 LYS 63 HE3 -0.10 0.03 -0.01 -0.04 2.99 2.87 3dmeA1 ALA 64 H -0.11 0.09 -0.43 -0.55 8.40 7.41 3dmeA1 ALA 64 HA 0.08 0.01 0.30 -0.75 4.34 3.98 3dmeA1 ALA 64 HB3 0.05 0.05 -0.09 -0.04 1.41 1.37 3dmeA1 ARG 65 H -0.02 0.60 -0.14 -0.55 8.46 8.35 3dmeA1 ARG 65 HA 0.02 0.11 0.35 -0.75 4.34 4.07 3dmeA1 ARG 65 HB2 0.01 0.03 0.04 -0.04 1.90 1.94 3dmeA1 ARG 65 HB3 0.01 0.00 0.09 -0.04 1.80 1.87 3dmeA1 ARG 65 HG2 0.02 -0.04 -0.22 -0.04 1.67 1.39 3dmeA1 ARG 65 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 3dmeA1 ARG 65 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 3dmeA1 ARG 65 HD3 0.01 0.02 -0.01 -0.04 3.22 3.21 3dmeA1 LEU 66 H 0.02 0.67 -0.09 -0.55 8.37 8.43 3dmeA1 LEU 66 HA 0.03 0.04 0.45 -0.75 4.35 4.12 3dmeA1 LEU 66 HB2 0.18 0.09 -0.03 -0.04 1.64 1.85 3dmeA1 LEU 66 HB3 0.06 -0.09 -0.04 -0.04 1.64 1.53 3dmeA1 LEU 66 HG 0.08 0.07 0.05 -0.04 1.64 1.79 3dmeA1 LEU 66 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.78 3dmeA1 LEU 66 HD23 0.02 0.00 -0.18 -0.04 0.89 0.69 3dmeA1 CYS 67 H -0.04 0.51 -0.31 -0.55 8.50 8.11 3dmeA1 CYS 67 HA 0.02 -0.05 0.38 -0.75 4.58 4.17 3dmeA1 CYS 67 HB2 -0.22 0.02 0.11 -0.04 2.97 2.84 3dmeA1 CYS 67 HB3 -0.01 0.13 0.09 -0.04 2.97 3.14 3dmeA1 VAL 68 H 0.01 0.46 -0.22 -0.55 8.24 7.95 3dmeA1 VAL 68 HA -0.08 0.12 0.30 -0.75 4.13 3.72 3dmeA1 VAL 68 HB 0.03 0.05 0.20 -0.04 2.12 2.36 3dmeA1 VAL 68 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 3dmeA1 VAL 68 HG23 0.04 0.12 0.10 -0.04 0.95 1.17 3dmeA1 ARG 69 H 0.02 0.55 0.04 -0.55 8.46 8.52 3dmeA1 ARG 69 HA 0.12 0.05 0.51 -0.75 4.34 4.27 3dmeA1 ARG 69 HB2 0.05 0.06 0.14 -0.04 1.90 2.11 3dmeA1 ARG 69 HB3 0.03 0.02 0.18 -0.04 1.80 1.99 3dmeA1 ARG 69 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 3dmeA1 ARG 69 HG3 0.04 -0.07 -0.32 -0.04 1.67 1.28 3dmeA1 ARG 69 HD2 0.08 -0.02 0.06 -0.04 3.22 3.30 3dmeA1 ARG 69 HD3 0.05 0.04 0.02 -0.04 3.22 3.29 3dmeA1 GLY 70 H 0.00 0.53 -0.31 -0.55 8.43 8.11 3dmeA1 GLY 70 HA2 -0.00 -0.18 0.39 -0.51 4.01 3.71 3dmeA1 GLY 70 HA3 -0.01 0.11 0.39 -0.51 4.01 3.99 3dmeA1 LYS 71 H -0.06 0.58 -0.27 -0.55 8.42 8.11 3dmeA1 LYS 71 HA -0.10 -0.06 0.44 -0.75 4.32 3.84 3dmeA1 LYS 71 HB2 -0.05 0.13 0.11 -0.04 1.87 2.01 3dmeA1 LYS 71 HB3 -0.24 0.17 0.18 -0.04 1.79 1.86 3dmeA1 LYS 71 HG2 0.16 -0.05 -0.28 -0.04 1.46 1.25 3dmeA1 LYS 71 HG3 0.03 -0.10 -0.07 -0.04 1.46 1.28 3dmeA1 LYS 71 HD2 0.17 -0.02 -0.15 -0.04 1.69 1.65 3dmeA1 LYS 71 HD3 0.02 0.13 -0.02 -0.04 1.68 1.78 3dmeA1 LYS 71 HE2 -0.35 0.11 0.05 -0.04 2.99 2.77 3dmeA1 LYS 71 HE3 -0.05 -0.07 -0.03 -0.04 2.99 2.80 3dmeA1 HIS 72 H -0.17 0.52 -0.12 -0.55 8.41 8.09 3dmeA1 HIS 72 HA 0.15 0.01 0.47 -0.75 4.63 4.50 3dmeA1 HIS 72 HB2 0.05 0.12 0.20 -0.04 3.26 3.59 3dmeA1 HIS 72 HB3 0.06 -0.05 0.04 -0.04 3.20 3.21 3dmeA1 HIS 72 HD2 0.04 -0.05 -0.03 -0.04 6.97 6.89 3dmeA1 HIS 72 HE1 0.05 -0.05 0.01 -0.04 7.75 7.72 3dmeA1 LEU 73 H 0.11 0.60 -0.06 -0.55 8.37 8.48 3dmeA1 LEU 73 HA 0.10 0.03 0.41 -0.75 4.35 4.13 3dmeA1 LEU 73 HB2 0.02 0.04 0.11 -0.04 1.64 1.77 3dmeA1 LEU 73 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.55 3dmeA1 LEU 73 HG 0.07 0.18 0.04 -0.04 1.64 1.88 3dmeA1 LEU 73 HD13 0.00 -0.04 -0.18 -0.04 0.93 0.67 3dmeA1 LEU 73 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 3dmeA1 LEU 74 H 0.02 0.64 -0.25 -0.55 8.37 8.24 3dmeA1 LEU 74 HA 0.05 -0.03 0.38 -0.75 4.35 4.00 3dmeA1 LEU 74 HB2 -0.05 0.04 0.12 -0.04 1.64 1.72 3dmeA1 LEU 74 HB3 -0.14 0.11 0.18 -0.04 1.64 1.75 3dmeA1 LEU 74 HG -0.19 -0.01 -0.21 -0.04 1.64 1.19 3dmeA1 LEU 74 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.82 3dmeA1 LEU 74 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.62 3dmeA1 TYR 75 H 0.08 0.70 0.01 -0.55 8.29 8.52 3dmeA1 TYR 75 HA -0.09 -0.01 0.43 -0.75 4.56 4.14 3dmeA1 TYR 75 HB2 0.08 0.15 0.18 -0.04 3.06 3.43 3dmeA1 TYR 75 HB3 0.06 -0.03 -0.02 -0.04 2.98 2.95 3dmeA1 TYR 75 HD2 0.08 0.01 -0.03 -0.04 7.15 7.17 3dmeA1 TYR 75 HE2 0.12 0.02 -0.08 -0.04 6.85 6.86 3dmeA1 GLU 76 H 0.17 0.51 -0.21 -0.55 8.60 8.52 3dmeA1 GLU 76 HA 0.08 0.02 0.46 -0.75 4.29 4.10 3dmeA1 GLU 76 HB2 0.09 0.01 0.10 -0.04 2.09 2.26 3dmeA1 GLU 76 HB3 0.11 0.13 0.16 -0.04 1.99 2.34 3dmeA1 GLU 76 HG2 0.06 -0.00 -0.21 -0.04 2.34 2.15 3dmeA1 GLU 76 HG3 0.04 -0.04 0.02 -0.04 2.34 2.33 3dmeA1 TYR 77 H 0.18 0.60 -0.08 -0.55 8.29 8.44 3dmeA1 TYR 77 HA 0.02 0.01 0.38 -0.75 4.56 4.22 3dmeA1 TYR 77 HB2 0.03 0.08 0.12 -0.04 3.06 3.26 3dmeA1 TYR 77 HB3 0.02 0.04 0.17 -0.04 2.98 3.17 3dmeA1 TYR 77 HD2 0.03 0.02 -0.14 -0.04 7.15 7.02 3dmeA1 TYR 77 HE2 0.04 -0.00 -0.08 -0.04 6.85 6.77 3dmeA1 CYS 78 H 0.04 0.70 -0.15 -0.55 8.50 8.54 3dmeA1 CYS 78 HA -0.04 -0.10 0.36 -0.75 4.58 4.05 3dmeA1 CYS 78 HB2 -0.57 0.10 0.13 -0.04 2.97 2.59 3dmeA1 CYS 78 HB3 -0.67 0.13 -0.02 -0.04 2.97 2.38 3dmeA1 ALA 79 H -0.03 0.52 -0.15 -0.55 8.40 8.19 3dmeA1 ALA 79 HA 0.12 0.03 0.51 -0.75 4.34 4.24 3dmeA1 ALA 79 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 3dmeA1 ALA 80 H -0.05 0.57 -0.14 -0.55 8.40 8.24 3dmeA1 ALA 80 HA -0.04 0.01 0.37 -0.75 4.34 3.92 3dmeA1 ALA 80 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.36 3dmeA1 ARG 81 H -0.19 0.37 -0.23 -0.55 8.46 7.85 3dmeA1 ARG 81 HA -0.14 0.16 0.66 -0.75 4.34 4.27 3dmeA1 ARG 81 HB2 -0.37 -0.04 -0.03 -0.04 1.90 1.42 3dmeA1 ARG 81 HB3 -0.22 -0.06 0.06 -0.04 1.80 1.54 3dmeA1 ARG 81 HG2 -0.96 0.19 0.05 -0.04 1.67 0.91 3dmeA1 ARG 81 HG3 -1.05 -0.08 -0.05 -0.04 1.67 0.45 3dmeA1 ARG 81 HD2 -0.18 0.01 -0.08 -0.04 3.22 2.93 3dmeA1 ARG 81 HD3 -0.22 -0.00 -0.47 -0.04 3.22 2.48 3dmeA1 GLY 82 H -0.04 0.35 -0.18 -0.55 8.43 8.01 3dmeA1 GLY 82 HA2 0.03 0.04 0.28 -0.51 4.01 3.85 3dmeA1 GLY 82 HA3 -0.01 0.02 0.41 -0.51 4.01 3.93 3dmeA1 VAL 83 H -0.01 0.21 0.01 -0.55 8.24 7.89 3dmeA1 VAL 83 HA 0.02 0.10 0.61 -0.75 4.13 4.11 3dmeA1 VAL 83 HB 0.02 -0.06 0.06 -0.04 2.12 2.09 3dmeA1 VAL 83 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 3dmeA1 VAL 83 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 3dmeA1 PRO 84 HA 0.09 0.10 0.43 -0.51 4.44 4.55 3dmeA1 PRO 84 HB2 0.03 -0.16 0.13 -0.04 2.28 2.24 3dmeA1 PRO 84 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 3dmeA1 PRO 84 HG2 0.01 -0.06 0.12 -0.04 2.03 2.07 3dmeA1 PRO 84 HG3 0.02 0.14 0.11 -0.04 2.03 2.26 3dmeA1 PRO 84 HD2 0.02 -0.07 0.24 -0.04 3.68 3.82 3dmeA1 PRO 84 HD3 0.02 0.37 0.34 -0.04 3.65 4.34 3dmeA1 HIS 85 H -0.00 0.37 0.31 -0.55 8.41 8.53 3dmeA1 HIS 85 HA 0.01 0.03 0.62 -0.75 4.63 4.54 3dmeA1 HIS 85 HB2 0.04 0.06 0.17 -0.04 3.26 3.49 3dmeA1 HIS 85 HB3 0.02 0.01 -0.17 -0.04 3.20 3.02 3dmeA1 HIS 85 HD2 0.35 -0.04 -0.18 -0.04 6.97 7.05 3dmeA1 HIS 85 HE1 0.06 0.03 -0.18 -0.04 7.75 7.62 3dmeA1 GLN 86 H 0.09 0.55 0.35 -0.55 8.47 8.91 3dmeA1 GLN 86 HA -0.13 0.17 0.85 -0.75 4.36 4.50 3dmeA1 GLN 86 HB2 -0.00 -0.07 0.08 -0.04 2.15 2.11 3dmeA1 GLN 86 HB3 -0.02 0.07 -0.05 -0.04 2.02 1.98 3dmeA1 GLN 86 HG2 -0.06 0.06 0.01 -0.04 2.40 2.37 3dmeA1 GLN 86 HG3 -0.06 -0.03 -0.50 -0.04 2.39 1.76 3dmeA1 GLN 86 HE21 -0.02 0.32 0.09 -0.04 6.97 7.32 3dmeA1 GLN 86 HE22 -0.03 -0.05 -0.04 -0.04 7.69 7.53 3dmeA1 ARG 87 H -0.00 0.22 0.08 -0.55 8.46 8.21 3dmeA1 ARG 87 HA 0.17 0.07 0.73 -0.75 4.34 4.56 3dmeA1 ARG 87 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.85 3dmeA1 ARG 87 HB3 -0.05 -0.00 0.23 -0.04 1.80 1.94 3dmeA1 ARG 87 HG2 -0.04 0.20 0.05 -0.04 1.67 1.84 3dmeA1 ARG 87 HG3 -0.09 0.05 -0.06 -0.04 1.67 1.53 3dmeA1 ARG 87 HD2 -0.14 -0.02 0.03 -0.04 3.22 3.06 3dmeA1 ARG 87 HD3 -0.20 -0.04 -0.01 -0.04 3.22 2.94 3dmeA1 LEU 88 H 0.04 0.17 0.10 -0.55 8.37 8.13 3dmeA1 LEU 88 HA -0.00 0.14 0.41 -0.75 4.35 4.14 3dmeA1 LEU 88 HB2 -0.00 0.21 0.16 -0.04 1.64 1.96 3dmeA1 LEU 88 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.55 3dmeA1 LEU 88 HG 0.01 -0.07 -0.01 -0.04 1.64 1.53 3dmeA1 LEU 88 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3dmeA1 LEU 88 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 3dmeA1 GLY 89 H 0.01 0.45 0.02 -0.55 8.43 8.37 3dmeA1 GLY 89 HA2 -0.01 0.09 0.39 -0.51 4.01 3.97 3dmeA1 GLY 89 HA3 -0.02 0.08 0.52 -0.51 4.01 4.08 3dmeA1 LYS 90 H -0.05 0.29 0.22 -0.55 8.42 8.33 3dmeA1 LYS 90 HA -0.06 0.26 0.83 -0.75 4.32 4.59 3dmeA1 LYS 90 HB2 -0.11 0.02 -0.16 -0.04 1.87 1.58 3dmeA1 LYS 90 HB3 -0.12 -0.08 0.04 -0.04 1.79 1.59 3dmeA1 LYS 90 HG2 -0.18 -0.07 -0.51 -0.04 1.46 0.66 3dmeA1 LYS 90 HG3 -0.13 0.12 -0.24 -0.04 1.46 1.16 3dmeA1 LYS 90 HD2 -0.78 0.02 -0.14 -0.04 1.69 0.75 3dmeA1 LYS 90 HD3 -0.31 -0.09 -0.09 -0.04 1.68 1.14 3dmeA1 LYS 90 HE2 -0.33 -0.07 -0.13 -0.04 2.99 2.42 3dmeA1 LYS 90 HE3 -0.57 0.10 -0.18 -0.04 2.99 2.29 3dmeA1 LEU 91 H -0.10 0.83 0.28 -0.55 8.37 8.83 3dmeA1 LEU 91 HA -0.09 0.26 0.98 -0.75 4.35 4.74 3dmeA1 LEU 91 HB2 -0.16 -0.00 0.08 -0.04 1.64 1.52 3dmeA1 LEU 91 HB3 -0.10 -0.02 -0.11 -0.04 1.64 1.36 3dmeA1 LEU 91 HG -0.09 0.02 -0.19 -0.04 1.64 1.34 3dmeA1 LEU 91 HD13 -0.08 0.00 -0.12 -0.04 0.93 0.69 3dmeA1 LEU 91 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 3dmeA1 ILE 92 H -0.11 0.62 0.25 -0.55 8.25 8.46 3dmeA1 ILE 92 HA -0.09 0.34 0.89 -0.75 4.18 4.58 3dmeA1 ILE 92 HB -0.12 -0.12 0.20 -0.04 1.89 1.80 3dmeA1 ILE 92 HG12 -0.16 0.08 -0.04 -0.04 1.49 1.33 3dmeA1 ILE 92 HG13 -0.16 -0.02 -0.10 -0.04 1.21 0.89 3dmeA1 ILE 92 HG23 -0.11 0.02 -0.24 -0.04 0.93 0.55 3dmeA1 ILE 92 HD13 -0.16 -0.03 -0.07 -0.04 0.88 0.58 3dmeA1 VAL 93 H -0.12 0.70 0.17 -0.55 8.24 8.45 3dmeA1 VAL 93 HA -0.06 0.17 0.94 -0.75 4.13 4.43 3dmeA1 VAL 93 HB -0.04 0.05 -0.09 -0.04 2.12 2.01 3dmeA1 VAL 93 HG13 -0.15 0.02 -0.26 -0.04 0.97 0.54 3dmeA1 VAL 93 HG23 -0.23 0.02 -0.15 -0.04 0.95 0.55 3dmeA1 ALA 94 H -0.01 0.69 0.36 -0.55 8.40 8.88 3dmeA1 ALA 94 HA 0.01 0.06 0.81 -0.75 4.34 4.47 3dmeA1 ALA 94 HB3 0.01 -0.02 -0.09 -0.04 1.41 1.28 3dmeA1 THR 95 H 0.07 0.12 0.16 -0.55 8.28 8.08 3dmeA1 THR 95 HA 0.08 0.18 1.04 -0.75 4.39 4.93 3dmeA1 THR 95 HB 0.11 0.15 0.20 -0.04 4.32 4.74 3dmeA1 THR 95 HG23 0.14 0.04 -0.23 -0.04 1.22 1.12 3dmeA1 SER 96 H 0.06 0.12 0.04 -0.55 8.46 8.13 3dmeA1 SER 96 HA 0.05 0.26 0.48 -0.75 4.49 4.52 3dmeA1 SER 96 HB2 0.04 0.03 0.21 -0.04 3.95 4.18 3dmeA1 SER 96 HB3 0.06 0.25 -0.06 -0.04 3.93 4.13 3dmeA1 ASP 97 H 0.03 0.27 0.15 -0.55 8.40 8.31 3dmeA1 ASP 97 HA 0.03 0.12 0.56 -0.75 4.63 4.59 3dmeA1 ASP 97 HB2 0.02 -0.00 0.13 -0.04 2.71 2.82 3dmeA1 ASP 97 HB3 0.02 0.06 0.01 -0.04 2.70 2.76 3dmeA1 ALA 98 H 0.03 0.12 -0.08 -0.55 8.40 7.92 3dmeA1 ALA 98 HA 0.02 0.14 0.41 -0.75 4.34 4.15 3dmeA1 ALA 98 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 3dmeA1 GLU 99 H 0.04 0.03 -0.25 -0.55 8.60 7.87 3dmeA1 GLU 99 HA 0.02 0.13 0.42 -0.75 4.29 4.11 3dmeA1 GLU 99 HB2 0.05 -0.13 0.15 -0.04 2.09 2.12 3dmeA1 GLU 99 HB3 0.04 0.04 0.08 -0.04 1.99 2.10 3dmeA1 GLU 99 HG2 0.06 0.08 -0.02 -0.04 2.34 2.42 3dmeA1 GLU 99 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 3dmeA1 ALA 100 H 0.03 0.43 -0.25 -0.55 8.40 8.07 3dmeA1 ALA 100 HA 0.03 0.01 0.39 -0.75 4.34 4.02 3dmeA1 ALA 100 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 3dmeA1 SER 101 H 0.03 0.40 -0.38 -0.55 8.46 7.96 3dmeA1 SER 101 HA 0.05 0.04 0.45 -0.75 4.49 4.27 3dmeA1 SER 101 HB2 0.02 0.20 0.14 -0.04 3.95 4.28 3dmeA1 SER 101 HB3 0.03 -0.04 0.08 -0.04 3.93 3.95 3dmeA1 GLN 102 H 0.01 0.40 -0.51 -0.55 8.47 7.83 3dmeA1 GLN 102 HA 0.01 0.09 0.55 -0.75 4.36 4.26 3dmeA1 GLN 102 HB2 -0.02 0.19 0.11 -0.04 2.15 2.39 3dmeA1 GLN 102 HB3 -0.03 -0.08 0.06 -0.04 2.02 1.93 3dmeA1 GLN 102 HG2 0.01 0.00 -0.03 -0.04 2.40 2.34 3dmeA1 GLN 102 HG3 0.01 0.17 0.00 -0.04 2.39 2.54 3dmeA1 GLN 102 HE21 0.01 0.05 -0.09 -0.04 6.97 6.90 3dmeA1 GLN 102 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 3dmeA1 LEU 103 H -0.01 0.43 -0.33 -0.55 8.37 7.92 3dmeA1 LEU 103 HA -0.13 0.02 0.18 -0.75 4.35 3.67 3dmeA1 LEU 103 HB2 -0.22 0.14 0.07 -0.04 1.64 1.59 3dmeA1 LEU 103 HB3 -0.52 -0.03 -0.06 -0.04 1.64 1.00 3dmeA1 LEU 103 HG -0.07 0.09 0.04 -0.04 1.64 1.66 3dmeA1 LEU 103 HD13 -0.12 0.01 -0.25 -0.04 0.93 0.53 3dmeA1 LEU 103 HD23 -0.13 -0.02 -0.17 -0.04 0.89 0.52 3dmeA1 ASP 104 H 0.05 0.24 -0.23 -0.55 8.40 7.92 3dmeA1 ASP 104 HA 0.09 0.07 0.27 -0.75 4.63 4.31 3dmeA1 ASP 104 HB2 0.07 0.06 0.09 -0.04 2.71 2.89 3dmeA1 ASP 104 HB3 0.06 0.03 -0.03 -0.04 2.70 2.71 3dmeA1 SER 105 H 0.03 0.21 -0.24 -0.55 8.46 7.91 3dmeA1 SER 105 HA 0.04 0.06 0.37 -0.75 4.49 4.20 3dmeA1 SER 105 HB2 0.04 0.01 0.08 -0.04 3.95 4.03 3dmeA1 SER 105 HB3 0.05 0.10 0.09 -0.04 3.93 4.13 3dmeA1 ILE 106 H 0.01 0.35 -0.19 -0.55 8.25 7.86 3dmeA1 ILE 106 HA 0.20 0.05 0.46 -0.75 4.18 4.14 3dmeA1 ILE 106 HB -0.09 0.11 0.12 -0.04 1.89 1.98 3dmeA1 ILE 106 HG12 -0.44 -0.02 0.01 -0.04 1.49 1.00 3dmeA1 ILE 106 HG13 -0.07 0.13 0.05 -0.04 1.21 1.28 3dmeA1 ILE 106 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 3dmeA1 ILE 106 HD13 -0.22 -0.04 -0.10 -0.04 0.88 0.48 3dmeA1 ALA 107 H -0.03 0.60 -0.13 -0.55 8.40 8.30 3dmeA1 ALA 107 HA -0.01 -0.01 0.44 -0.75 4.34 4.00 3dmeA1 ALA 107 HB3 -0.01 0.02 0.05 -0.04 1.41 1.44 3dmeA1 ARG 108 H 0.03 0.43 -0.19 -0.55 8.46 8.18 3dmeA1 ARG 108 HA 0.02 0.03 0.54 -0.75 4.34 4.18 3dmeA1 ARG 108 HB2 0.03 0.07 0.17 -0.04 1.90 2.12 3dmeA1 ARG 108 HB3 0.02 -0.04 0.04 -0.04 1.80 1.78 3dmeA1 ARG 108 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 3dmeA1 ARG 108 HG3 0.03 0.17 0.07 -0.04 1.67 1.90 3dmeA1 ARG 108 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.12 3dmeA1 ARG 108 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3dmeA1 ARG 109 H 0.04 0.52 -0.13 -0.55 8.46 8.35 3dmeA1 ARG 109 HA -0.01 -0.02 0.47 -0.75 4.34 4.03 3dmeA1 ARG 109 HB2 -0.00 -0.04 0.13 -0.04 1.90 1.94 3dmeA1 ARG 109 HB3 0.08 0.10 0.19 -0.04 1.80 2.13 3dmeA1 ARG 109 HG2 -0.07 0.18 -0.16 -0.04 1.67 1.57 3dmeA1 ARG 109 HG3 -0.09 -0.13 0.04 -0.04 1.67 1.45 3dmeA1 ARG 109 HD2 -0.59 -0.07 -0.02 -0.04 3.22 2.50 3dmeA1 ARG 109 HD3 -0.36 0.09 -0.39 -0.04 3.22 2.53 3dmeA1 ALA 110 H 0.03 0.44 -0.08 -0.55 8.40 8.24 3dmeA1 ALA 110 HA 0.01 0.16 0.48 -0.75 4.34 4.23 3dmeA1 ALA 110 HB3 0.00 -0.02 0.11 -0.04 1.41 1.46 3dmeA1 GLY 111 H 0.02 0.52 -0.14 -0.55 8.43 8.28 3dmeA1 GLY 111 HA2 0.02 0.09 0.30 -0.51 4.01 3.90 3dmeA1 GLY 111 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 3dmeA1 ALA 112 H 0.01 0.48 -0.28 -0.55 8.40 8.06 3dmeA1 ALA 112 HA 0.01 0.01 0.41 -0.75 4.34 4.02 3dmeA1 ALA 112 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 3dmeA1 ASN 113 H 0.02 0.43 -0.32 -0.55 8.53 8.12 3dmeA1 ASN 113 HA 0.02 -0.01 0.69 -0.75 4.76 4.71 3dmeA1 ASN 113 HB2 0.03 0.15 0.17 -0.04 2.88 3.19 3dmeA1 ASN 113 HB3 0.05 -0.08 0.14 -0.04 2.79 2.86 3dmeA1 ASN 113 HD21 -0.00 0.32 -0.17 -0.04 7.03 7.14 3dmeA1 ASN 113 HD22 0.02 0.23 -0.10 -0.04 7.74 7.86 3dmeA1 GLY 114 H 0.03 0.42 -0.49 -0.55 8.43 7.84 3dmeA1 GLY 114 HA2 0.04 0.02 0.25 -0.51 4.01 3.81 3dmeA1 GLY 114 HA3 0.06 0.07 0.66 -0.51 4.01 4.29 3dmeA1 VAL 115 H 0.03 0.65 -0.07 -0.55 8.24 8.30 3dmeA1 VAL 115 HA 0.05 0.12 0.82 -0.75 4.13 4.37 3dmeA1 VAL 115 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 3dmeA1 VAL 115 HG13 0.02 -0.07 -0.17 -0.04 0.97 0.70 3dmeA1 VAL 115 HG23 0.04 0.01 -0.38 -0.04 0.95 0.58 3dmeA1 ASP 116 H 0.04 0.23 0.01 -0.55 8.40 8.13 3dmeA1 ASP 116 HA 0.02 0.25 0.91 -0.75 4.63 5.06 3dmeA1 ASP 116 HB2 0.03 0.03 0.00 -0.04 2.71 2.73 3dmeA1 ASP 116 HB3 0.02 0.00 0.15 -0.04 2.70 2.83 3dmeA1 ASP 117 H 0.02 0.03 -0.18 -0.55 8.40 7.72 3dmeA1 ASP 117 HA 0.01 0.29 0.83 -0.75 4.63 5.01 3dmeA1 ASP 117 HB2 0.01 0.04 0.15 -0.04 2.71 2.86 3dmeA1 ASP 117 HB3 0.02 0.02 -0.01 -0.04 2.70 2.68 3dmeA1 LEU 118 H 0.01 0.08 -0.26 -0.55 8.37 7.65 3dmeA1 LEU 118 HA -0.01 0.31 0.64 -0.75 4.35 4.54 3dmeA1 LEU 118 HB2 -0.00 0.00 0.00 -0.04 1.64 1.60 3dmeA1 LEU 118 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 3dmeA1 LEU 118 HG -0.01 0.06 -0.05 -0.04 1.64 1.60 3dmeA1 LEU 118 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 3dmeA1 LEU 118 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.67 3dmeA1 GLN 119 H -0.01 0.42 0.35 -0.55 8.47 8.69 3dmeA1 GLN 119 HA 0.03 0.18 0.91 -0.75 4.36 4.73 3dmeA1 GLN 119 HB2 0.01 -0.12 0.17 -0.04 2.15 2.16 3dmeA1 GLN 119 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 3dmeA1 GLN 119 HG2 0.01 0.01 -0.07 -0.04 2.40 2.31 3dmeA1 GLN 119 HG3 0.00 0.16 -0.39 -0.04 2.39 2.12 3dmeA1 GLN 119 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 3dmeA1 GLN 119 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 3dmeA1 HIS 120 H 0.12 0.22 0.13 -0.55 8.41 8.33 3dmeA1 HIS 120 HA -0.01 0.22 0.88 -0.75 4.63 4.97 3dmeA1 HIS 120 HB2 -0.01 -0.01 0.04 -0.04 3.26 3.24 3dmeA1 HIS 120 HB3 -0.00 -0.00 0.17 -0.04 3.20 3.32 3dmeA1 HIS 120 HD2 -0.01 0.16 -0.03 -0.04 6.97 7.04 3dmeA1 HIS 120 HE1 -0.00 -0.06 -0.06 -0.04 7.75 7.58 3dmeA1 ILE 121 H 0.18 0.72 0.45 -0.55 8.25 9.05 3dmeA1 ILE 121 HA 0.04 0.15 0.92 -0.75 4.18 4.55 3dmeA1 ILE 121 HB 0.03 -0.09 0.07 -0.04 1.89 1.85 3dmeA1 ILE 121 HG12 0.03 0.08 -0.03 -0.04 1.49 1.53 3dmeA1 ILE 121 HG13 0.03 0.04 -0.24 -0.04 1.21 1.00 3dmeA1 ILE 121 HG23 0.03 0.02 -0.33 -0.04 0.93 0.60 3dmeA1 ILE 121 HD13 0.01 0.00 -0.25 -0.04 0.88 0.60 3dmeA1 ASP 122 H 0.02 0.10 0.19 -0.55 8.40 8.16 3dmeA1 ASP 122 HA 0.05 0.23 0.87 -0.75 4.63 5.03 3dmeA1 ASP 122 HB2 0.02 0.04 0.29 -0.04 2.71 3.02 3dmeA1 ASP 122 HB3 0.00 0.07 0.15 -0.04 2.70 2.89 3dmeA1 GLY 123 H 0.03 0.35 0.20 -0.55 8.43 8.46 3dmeA1 GLY 123 HA2 0.03 0.03 0.06 -0.51 4.01 3.62 3dmeA1 GLY 123 HA3 0.03 0.33 0.28 -0.51 4.01 4.14 3dmeA1 ALA 124 H 0.02 0.04 -0.10 -0.55 8.40 7.81 3dmeA1 ALA 124 HA 0.00 0.19 0.44 -0.75 4.34 4.22 3dmeA1 ALA 124 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3dmeA1 ALA 125 H 0.01 -0.01 -0.27 -0.55 8.40 7.58 3dmeA1 ALA 125 HA 0.01 0.10 0.46 -0.75 4.34 4.16 3dmeA1 ALA 125 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3dmeA1 ALA 126 H 0.02 0.38 -0.33 -0.55 8.40 7.92 3dmeA1 ALA 126 HA 0.01 0.01 0.26 -0.75 4.34 3.87 3dmeA1 ALA 126 HB3 0.01 0.02 -0.10 -0.04 1.41 1.31 3dmeA1 ARG 127 H 0.02 0.45 -0.26 -0.55 8.46 8.11 3dmeA1 ARG 127 HA 0.04 0.25 0.41 -0.75 4.34 4.29 3dmeA1 ARG 127 HB2 -0.02 0.06 0.14 -0.04 1.90 2.03 3dmeA1 ARG 127 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.81 3dmeA1 ARG 127 HG2 0.01 -0.08 -0.05 -0.04 1.67 1.51 3dmeA1 ARG 127 HG3 -0.02 0.20 0.07 -0.04 1.67 1.88 3dmeA1 ARG 127 HD2 -0.03 -0.10 -0.01 -0.04 3.22 3.04 3dmeA1 ARG 127 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 3dmeA1 ARG 128 H 0.02 0.31 -0.32 -0.55 8.46 7.92 3dmeA1 ARG 128 HA 0.02 0.03 0.48 -0.75 4.34 4.12 3dmeA1 ARG 128 HB2 0.01 0.14 0.13 -0.04 1.90 2.14 3dmeA1 ARG 128 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.70 3dmeA1 ARG 128 HG2 0.01 -0.02 0.01 -0.04 1.67 1.64 3dmeA1 ARG 128 HG3 0.01 0.13 0.03 -0.04 1.67 1.80 3dmeA1 ARG 128 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 3dmeA1 ARG 128 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 3dmeA1 LEU 129 H 0.02 0.33 -0.26 -0.55 8.37 7.92 3dmeA1 LEU 129 HA 0.02 0.02 0.45 -0.75 4.35 4.08 3dmeA1 LEU 129 HB2 0.02 0.14 0.09 -0.04 1.64 1.85 3dmeA1 LEU 129 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.51 3dmeA1 LEU 129 HG 0.01 0.10 -0.02 -0.04 1.64 1.69 3dmeA1 LEU 129 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 3dmeA1 LEU 129 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3dmeA1 GLU 130 H 0.06 0.43 -0.29 -0.55 8.60 8.25 3dmeA1 GLU 130 HA 0.11 0.16 0.88 -0.75 4.29 4.68 3dmeA1 GLU 130 HB2 0.14 0.05 0.11 -0.04 2.09 2.34 3dmeA1 GLU 130 HB3 0.45 -0.07 0.06 -0.04 1.99 2.39 3dmeA1 GLU 130 HG2 0.05 -0.03 -0.45 -0.04 2.34 1.87 3dmeA1 GLU 130 HG3 0.02 -0.04 -0.11 -0.04 2.34 2.17 3dmeA1 PRO 131 HA 0.05 0.19 0.41 -0.51 4.44 4.57 3dmeA1 PRO 131 HB2 0.02 -0.00 0.05 -0.04 2.28 2.31 3dmeA1 PRO 131 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 3dmeA1 PRO 131 HG2 0.02 -0.02 0.06 -0.04 2.03 2.04 3dmeA1 PRO 131 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 3dmeA1 PRO 131 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 3dmeA1 PRO 131 HD3 0.04 0.28 -0.28 -0.04 3.65 3.65 3dmeA1 ALA 132 H 0.03 0.11 -0.33 -0.55 8.40 7.66 3dmeA1 ALA 132 HA 0.19 0.10 0.54 -0.75 4.34 4.42 3dmeA1 ALA 132 HB3 -0.32 -0.01 0.05 -0.04 1.41 1.09 3dmeA1 LEU 133 H 0.29 0.55 -0.25 -0.55 8.37 8.42 3dmeA1 LEU 133 HA 0.61 0.23 0.43 -0.75 4.35 4.87 3dmeA1 LEU 133 HB2 0.35 -0.09 -0.01 -0.04 1.64 1.85 3dmeA1 LEU 133 HB3 0.17 0.13 0.02 -0.04 1.64 1.92 3dmeA1 LEU 133 HG 0.11 -0.08 -0.44 -0.04 1.64 1.19 3dmeA1 LEU 133 HD13 -0.04 0.05 -0.08 -0.04 0.93 0.81 3dmeA1 LEU 133 HD23 -0.04 -0.04 -0.19 -0.04 0.89 0.58 3dmeA1 HIS 134 H 0.50 0.75 0.29 -0.55 8.41 9.40 3dmeA1 HIS 134 HA 0.13 0.09 0.91 -0.75 4.63 5.01 3dmeA1 HIS 134 HB2 0.16 0.06 0.12 -0.04 3.26 3.56 3dmeA1 HIS 134 HB3 0.11 -0.06 0.07 -0.04 3.20 3.26 3dmeA1 HIS 134 HD2 0.07 -0.08 -0.01 -0.04 6.97 6.91 3dmeA1 HIS 134 HE1 0.14 -0.00 -0.09 -0.04 7.75 7.76 3dmeA1 CYS 135 H 0.08 0.28 0.10 -0.55 8.50 8.42 3dmeA1 CYS 135 HA 0.12 0.18 0.61 -0.75 4.58 4.74 3dmeA1 CYS 135 HB2 0.05 0.10 0.16 -0.04 2.97 3.24 3dmeA1 CYS 135 HB3 0.08 0.09 -0.23 -0.04 2.97 2.87 3dmeA1 THR 136 H 0.06 0.77 0.38 -0.55 8.28 8.95 3dmeA1 THR 136 HA 0.05 0.10 0.58 -0.75 4.39 4.37 3dmeA1 THR 136 HB 0.05 -0.02 -0.06 -0.04 4.32 4.25 3dmeA1 THR 136 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.05 3dmeA1 ALA 137 H 0.04 0.36 0.27 -0.55 8.40 8.52 3dmeA1 ALA 137 HA 0.05 0.01 0.36 -0.75 4.34 4.02 3dmeA1 ALA 137 HB3 0.10 0.03 0.07 -0.04 1.41 1.58 3dmeA1 ALA 138 H 0.06 0.73 0.35 -0.55 8.40 8.99 3dmeA1 ALA 138 HA -0.05 0.18 0.86 -0.75 4.34 4.58 3dmeA1 ALA 138 HB3 -0.03 0.01 -0.14 -0.04 1.41 1.21 3dmeA1 LEU 139 H -0.10 0.58 0.34 -0.55 8.37 8.64 3dmeA1 LEU 139 HA -0.08 0.32 0.96 -0.75 4.35 4.79 3dmeA1 LEU 139 HB2 -0.12 -0.07 0.17 -0.04 1.64 1.57 3dmeA1 LEU 139 HB3 -0.10 0.03 -0.07 -0.04 1.64 1.47 3dmeA1 LEU 139 HG -0.28 -0.06 -0.11 -0.04 1.64 1.14 3dmeA1 LEU 139 HD13 -0.15 0.03 -0.04 -0.04 0.93 0.73 3dmeA1 LEU 139 HD23 -0.24 0.03 -0.08 -0.04 0.89 0.55 3dmeA1 VAL 140 H -0.02 0.75 0.33 -0.55 8.24 8.74 3dmeA1 VAL 140 HA -0.05 0.25 1.00 -0.75 4.13 4.58 3dmeA1 VAL 140 HB -0.01 -0.05 0.16 -0.04 2.12 2.18 3dmeA1 VAL 140 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 3dmeA1 VAL 140 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 3dmeA1 SER 141 H -0.06 0.84 0.30 -0.55 8.46 9.00 3dmeA1 SER 141 HA -0.03 0.18 0.82 -0.75 4.49 4.70 3dmeA1 SER 141 HB2 -0.08 0.02 -0.09 -0.04 3.95 3.76 3dmeA1 SER 141 HB3 -0.09 0.03 0.15 -0.04 3.93 3.98 3dmeA1 PRO 142 HA -0.02 0.11 0.34 -0.51 4.44 4.36 3dmeA1 PRO 142 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.24 3dmeA1 PRO 142 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 3dmeA1 PRO 142 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 3dmeA1 PRO 142 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 3dmeA1 PRO 142 HD2 -0.01 0.03 0.03 -0.04 3.68 3.69 3dmeA1 PRO 142 HD3 -0.02 0.25 -0.23 -0.04 3.65 3.61 3dmeA1 SER 143 H 0.00 0.01 -0.30 -0.55 8.46 7.62 3dmeA1 SER 143 HA -0.01 0.20 0.47 -0.75 4.49 4.39 3dmeA1 SER 143 HB2 0.07 0.05 0.05 -0.04 3.95 4.08 3dmeA1 SER 143 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 3dmeA1 THR 144 H 0.01 0.15 -0.32 -0.55 8.28 7.58 3dmeA1 THR 144 HA 0.04 0.20 0.50 -0.75 4.39 4.37 3dmeA1 THR 144 HB -0.05 0.03 -0.02 -0.04 4.32 4.24 3dmeA1 THR 144 HG23 -0.14 0.02 -0.10 -0.04 1.22 0.96 3dmeA1 GLY 145 H 0.02 0.44 0.35 -0.55 8.43 8.69 3dmeA1 GLY 145 HA2 0.08 -0.01 0.98 -0.51 4.01 4.54 3dmeA1 GLY 145 HA3 0.20 0.09 0.46 -0.51 4.01 4.25 3dmeA1 ILE 146 H 0.07 0.61 0.46 -0.55 8.25 8.84 3dmeA1 ILE 146 HA -0.02 0.18 0.94 -0.75 4.18 4.53 3dmeA1 ILE 146 HB 0.00 0.05 0.13 -0.04 1.89 2.03 3dmeA1 ILE 146 HG12 0.02 0.03 0.13 -0.04 1.49 1.63 3dmeA1 ILE 146 HG13 0.02 -0.13 -0.12 -0.04 1.21 0.94 3dmeA1 ILE 146 HG23 0.00 0.03 -0.09 -0.04 0.93 0.83 3dmeA1 ILE 146 HD13 -0.00 -0.02 -0.32 -0.04 0.88 0.51 3dmeA1 VAL 147 H -0.01 0.67 0.34 -0.55 8.24 8.69 3dmeA1 VAL 147 HA 0.06 0.23 0.89 -0.75 4.13 4.55 3dmeA1 VAL 147 HB -0.03 0.04 -0.23 -0.04 2.12 1.86 3dmeA1 VAL 147 HG13 -0.05 -0.03 -0.27 -0.04 0.97 0.59 3dmeA1 VAL 147 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.81 3dmeA1 ASP 148 H 0.02 0.63 0.19 -0.55 8.40 8.69 3dmeA1 ASP 148 HA -0.01 0.06 0.75 -0.75 4.63 4.67 3dmeA1 ASP 148 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 3dmeA1 ASP 148 HB3 0.00 0.13 0.28 -0.04 2.70 3.07 3dmeA1 SER 149 H -0.02 0.26 0.20 -0.55 8.46 8.36 3dmeA1 SER 149 HA -0.08 0.09 0.25 -0.75 4.49 3.99 3dmeA1 SER 149 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.91 3dmeA1 SER 149 HB3 -0.03 0.02 0.06 -0.04 3.93 3.95 3dmeA1 HIS 150 H 0.05 0.10 -0.02 -0.55 8.41 8.00 3dmeA1 HIS 150 HA -0.07 0.10 0.55 -0.75 4.63 4.46 3dmeA1 HIS 150 HB2 -0.07 0.07 0.12 -0.04 3.26 3.34 3dmeA1 HIS 150 HB3 -0.06 -0.03 0.07 -0.04 3.20 3.14 3dmeA1 HIS 150 HD2 -0.05 0.02 -0.10 -0.04 6.97 6.79 3dmeA1 HIS 150 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.64 3dmeA1 ALA 151 H -0.01 0.07 -0.24 -0.55 8.40 7.68 3dmeA1 ALA 151 HA -0.15 0.08 0.43 -0.75 4.34 3.95 3dmeA1 ALA 151 HB3 -0.03 0.07 0.11 -0.04 1.41 1.52 3dmeA1 LEU 152 H -0.12 0.39 -0.22 -0.55 8.37 7.87 3dmeA1 LEU 152 HA -0.18 0.08 0.36 -0.75 4.35 3.86 3dmeA1 LEU 152 HB2 -0.16 0.08 0.03 -0.04 1.64 1.55 3dmeA1 LEU 152 HB3 -0.26 0.03 0.13 -0.04 1.64 1.50 3dmeA1 LEU 152 HG -1.18 -0.04 -0.18 -0.04 1.64 0.20 3dmeA1 LEU 152 HD13 -0.18 0.02 -0.04 -0.04 0.93 0.69 3dmeA1 LEU 152 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.58 3dmeA1 MET 153 H -0.23 0.62 -0.12 -0.55 8.47 8.19 3dmeA1 MET 153 HA -0.25 -0.03 0.38 -0.75 4.52 3.87 3dmeA1 MET 153 HB2 -0.14 0.17 0.18 -0.04 2.15 2.32 3dmeA1 MET 153 HB3 -0.06 -0.05 -0.09 -0.04 2.03 1.79 3dmeA1 MET 153 HG2 -0.05 -0.10 -0.10 -0.04 2.63 2.34 3dmeA1 MET 153 HG3 -0.11 0.13 0.07 -0.04 2.56 2.60 3dmeA1 MET 153 HE3 0.08 0.11 -0.07 -0.04 2.10 2.18 3dmeA1 LEU 154 H -0.24 0.56 -0.16 -0.55 8.37 7.98 3dmeA1 LEU 154 HA -0.07 -0.03 0.37 -0.75 4.35 3.87 3dmeA1 LEU 154 HB2 -0.17 0.13 0.14 -0.04 1.64 1.69 3dmeA1 LEU 154 HB3 -0.09 -0.00 0.01 -0.04 1.64 1.52 3dmeA1 LEU 154 HG -0.57 0.12 0.04 -0.04 1.64 1.19 3dmeA1 LEU 154 HD13 -0.24 -0.02 -0.05 -0.04 0.93 0.59 3dmeA1 LEU 154 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 3dmeA1 ALA 155 H -0.08 0.47 -0.32 -0.55 8.40 7.93 3dmeA1 ALA 155 HA 0.06 0.05 0.46 -0.75 4.34 4.15 3dmeA1 ALA 155 HB3 0.13 0.03 0.06 -0.04 1.41 1.59 3dmeA1 TYR 156 H -0.02 0.56 -0.05 -0.55 8.29 8.23 3dmeA1 TYR 156 HA 0.01 0.04 0.41 -0.75 4.56 4.27 3dmeA1 TYR 156 HB2 -0.05 0.06 0.05 -0.04 3.06 3.08 3dmeA1 TYR 156 HB3 -0.06 -0.01 -0.25 -0.04 2.98 2.61 3dmeA1 TYR 156 HD2 -0.18 -0.02 -0.08 -0.04 7.15 6.83 3dmeA1 TYR 156 HE2 -0.66 -0.02 -0.06 -0.04 6.85 6.07 3dmeA1 GLN 157 H 0.09 0.59 -0.21 -0.55 8.47 8.39 3dmeA1 GLN 157 HA 0.06 -0.02 0.38 -0.75 4.36 4.02 3dmeA1 GLN 157 HB2 0.06 -0.05 0.04 -0.04 2.15 2.16 3dmeA1 GLN 157 HB3 0.03 0.14 0.13 -0.04 2.02 2.29 3dmeA1 GLN 157 HG2 0.05 0.06 -0.31 -0.04 2.40 2.16 3dmeA1 GLN 157 HG3 0.05 -0.05 -0.05 -0.04 2.39 2.30 3dmeA1 GLN 157 HE21 0.20 -0.03 -0.04 -0.04 6.97 7.06 3dmeA1 GLN 157 HE22 0.10 0.04 -0.06 -0.04 7.69 7.73 3dmeA1 GLY 158 H 0.05 0.68 -0.07 -0.55 8.43 8.55 3dmeA1 GLY 158 HA2 0.03 -0.02 0.43 -0.51 4.01 3.94 3dmeA1 GLY 158 HA3 0.04 0.08 0.30 -0.51 4.01 3.93 3dmeA1 ASP 159 H 0.10 0.54 -0.17 -0.55 8.40 8.33 3dmeA1 ASP 159 HA 0.05 0.03 0.42 -0.75 4.63 4.37 3dmeA1 ASP 159 HB2 0.10 0.07 0.15 -0.04 2.71 2.99 3dmeA1 ASP 159 HB3 0.07 -0.02 -0.02 -0.04 2.70 2.69 3dmeA1 ALA 160 H 0.04 0.54 -0.13 -0.55 8.40 8.31 3dmeA1 ALA 160 HA 0.00 0.06 0.33 -0.75 4.34 3.99 3dmeA1 ALA 160 HB3 0.00 -0.01 -0.06 -0.04 1.41 1.31 3dmeA1 GLU 161 H 0.02 0.60 -0.14 -0.55 8.60 8.53 3dmeA1 GLU 161 HA 0.00 0.22 0.45 -0.75 4.29 4.21 3dmeA1 GLU 161 HB2 0.02 0.08 0.14 -0.04 2.09 2.28 3dmeA1 GLU 161 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 3dmeA1 GLU 161 HG2 0.01 0.11 0.02 -0.04 2.34 2.44 3dmeA1 GLU 161 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.29 3dmeA1 SER 162 H 0.02 0.53 -0.22 -0.55 8.46 8.24 3dmeA1 SER 162 HA 0.01 -0.02 0.46 -0.75 4.49 4.19 3dmeA1 SER 162 HB2 0.01 -0.10 0.12 -0.04 3.95 3.94 3dmeA1 SER 162 HB3 0.02 0.09 0.16 -0.04 3.93 4.15 3dmeA1 ASP 163 H 0.01 0.35 -0.48 -0.55 8.40 7.73 3dmeA1 ASP 163 HA -0.00 0.12 0.81 -0.75 4.63 4.80 3dmeA1 ASP 163 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 3dmeA1 ASP 163 HB3 -0.00 0.11 0.03 -0.04 2.70 2.80 3dmeA1 GLY 164 H 0.00 0.53 -0.40 -0.55 8.43 8.02 3dmeA1 GLY 164 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.78 3dmeA1 GLY 164 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 3dmeA1 ALA 165 H -0.00 0.49 -0.17 -0.55 8.40 8.17 3dmeA1 ALA 165 HA -0.02 0.12 0.62 -0.75 4.34 4.31 3dmeA1 ALA 165 HB3 -0.02 -0.06 -0.22 -0.04 1.41 1.07 3dmeA1 GLN 166 H -0.04 0.60 0.41 -0.55 8.47 8.89 3dmeA1 GLN 166 HA -0.03 0.14 0.88 -0.75 4.36 4.59 3dmeA1 GLN 166 HB2 -0.05 -0.02 0.18 -0.04 2.15 2.21 3dmeA1 GLN 166 HB3 -0.06 -0.02 -0.00 -0.04 2.02 1.90 3dmeA1 GLN 166 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.33 3dmeA1 GLN 166 HG3 -0.02 0.18 -0.13 -0.04 2.39 2.38 3dmeA1 GLN 166 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3dmeA1 GLN 166 HE22 -0.02 0.10 0.00 -0.04 7.69 7.73 3dmeA1 LEU 167 H -0.06 0.23 0.13 -0.55 8.37 8.12 3dmeA1 LEU 167 HA -0.22 0.19 1.01 -0.75 4.35 4.57 3dmeA1 LEU 167 HB2 -0.08 0.01 0.07 -0.04 1.64 1.60 3dmeA1 LEU 167 HB3 -0.53 -0.04 -0.12 -0.04 1.64 0.91 3dmeA1 LEU 167 HG -0.13 0.02 -0.17 -0.04 1.64 1.33 3dmeA1 LEU 167 HD13 -0.01 -0.00 -0.22 -0.04 0.93 0.65 3dmeA1 LEU 167 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.67 3dmeA1 VAL 168 H -0.34 0.79 0.30 -0.55 8.24 8.43 3dmeA1 VAL 168 HA -0.21 0.15 1.01 -0.75 4.13 4.33 3dmeA1 VAL 168 HB -0.23 0.10 -0.01 -0.04 2.12 1.94 3dmeA1 VAL 168 HG13 -0.15 -0.00 -0.19 -0.04 0.97 0.58 3dmeA1 VAL 168 HG23 -0.28 -0.01 0.00 -0.04 0.95 0.62 3dmeA1 PHE 169 H -0.10 0.14 0.08 -0.55 8.34 7.90 3dmeA1 PHE 169 HA -0.12 0.11 0.70 -0.75 4.62 4.55 3dmeA1 PHE 169 HB2 -0.13 0.02 0.02 -0.04 3.15 3.03 3dmeA1 PHE 169 HB3 -0.03 0.03 0.03 -0.04 3.06 3.04 3dmeA1 PHE 169 HD2 -0.03 0.09 -0.23 -0.04 7.28 7.07 3dmeA1 PHE 169 HE2 -0.01 0.04 -0.71 -0.04 7.38 6.65 3dmeA1 PHE 169 HZ -0.01 -0.02 -0.15 -0.04 7.32 7.10 3dmeA1 HIS 170 H 0.20 0.64 -0.00 -0.55 8.41 8.70 3dmeA1 HIS 170 HA 0.08 0.27 0.22 -0.75 4.63 4.44 3dmeA1 HIS 170 HB2 0.04 -0.09 0.20 -0.04 3.26 3.38 3dmeA1 HIS 170 HB3 0.06 -0.09 -0.01 -0.04 3.20 3.12 3dmeA1 HIS 170 HD2 0.07 -0.03 -0.12 -0.04 6.97 6.84 3dmeA1 HIS 170 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 3dmeA1 THR 171 H 0.01 0.53 -0.34 -0.55 8.28 7.93 3dmeA1 THR 171 HA 0.05 0.25 0.68 -0.75 4.39 4.61 3dmeA1 THR 171 HB -0.17 -0.04 -0.09 -0.04 4.32 3.98 3dmeA1 THR 171 HG23 -0.32 -0.01 -0.18 -0.04 1.22 0.67 3dmeA1 PRO 172 HA 0.09 -0.03 0.46 -0.51 4.44 4.46 3dmeA1 PRO 172 HB2 0.03 0.12 -0.13 -0.04 2.28 2.26 3dmeA1 PRO 172 HB3 0.05 -0.03 -0.00 -0.04 2.02 1.99 3dmeA1 PRO 172 HG2 0.08 -0.16 -0.02 -0.04 2.03 1.88 3dmeA1 PRO 172 HG3 0.06 0.02 -0.06 -0.04 2.03 2.01 3dmeA1 PRO 172 HD2 0.12 0.34 -0.26 -0.04 3.68 3.83 3dmeA1 PRO 172 HD3 0.10 0.18 -0.37 -0.04 3.65 3.51 3dmeA1 LEU 173 H 0.09 0.06 0.09 -0.55 8.37 8.06 3dmeA1 LEU 173 HA -0.42 0.15 0.69 -0.75 4.35 4.02 3dmeA1 LEU 173 HB2 -0.14 0.00 -0.00 -0.04 1.64 1.46 3dmeA1 LEU 173 HB3 -0.08 -0.09 0.06 -0.04 1.64 1.49 3dmeA1 LEU 173 HG -0.20 0.05 -0.45 -0.04 1.64 1.00 3dmeA1 LEU 173 HD13 -0.71 0.05 -0.12 -0.04 0.93 0.11 3dmeA1 LEU 173 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.50 3dmeA1 ILE 174 H -0.22 0.69 0.40 -0.55 8.25 8.57 3dmeA1 ILE 174 HA -0.06 0.10 0.82 -0.75 4.18 4.29 3dmeA1 ILE 174 HB -0.06 0.10 0.07 -0.04 1.89 1.95 3dmeA1 ILE 174 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.43 3dmeA1 ILE 174 HG13 0.00 -0.03 -0.10 -0.04 1.21 1.04 3dmeA1 ILE 174 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3dmeA1 ILE 174 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 3dmeA1 ALA 175 H -0.15 0.38 0.38 -0.55 8.40 8.47 3dmeA1 ALA 175 HA -0.06 0.37 0.89 -0.75 4.34 4.78 3dmeA1 ALA 175 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 3dmeA1 GLY 176 H -0.04 0.64 0.48 -0.55 8.43 8.96 3dmeA1 GLY 176 HA2 -0.05 0.18 0.85 -0.51 4.01 4.48 3dmeA1 GLY 176 HA3 -0.04 -0.02 0.40 -0.51 4.01 3.84 3dmeA1 ARG 177 H 0.05 0.51 0.36 -0.55 8.46 8.83 3dmeA1 ARG 177 HA 0.03 0.19 0.71 -0.75 4.34 4.51 3dmeA1 ARG 177 HB2 -0.00 0.14 -0.04 -0.04 1.90 1.96 3dmeA1 ARG 177 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 3dmeA1 ARG 177 HG2 0.01 0.04 0.08 -0.04 1.67 1.76 3dmeA1 ARG 177 HG3 -0.00 -0.01 -0.09 -0.04 1.67 1.53 3dmeA1 ARG 177 HD2 -0.00 -0.01 -0.08 -0.04 3.22 3.09 3dmeA1 ARG 177 HD3 -0.00 0.03 -0.16 -0.04 3.22 3.04 3dmeA1 VAL 178 H 0.02 0.71 0.24 -0.55 8.24 8.66 3dmeA1 VAL 178 HA -0.22 0.15 0.76 -0.75 4.13 4.07 3dmeA1 VAL 178 HB -0.05 -0.07 0.14 -0.04 2.12 2.10 3dmeA1 VAL 178 HG13 -0.22 0.04 -0.07 -0.04 0.97 0.67 3dmeA1 VAL 178 HG23 0.08 0.07 -0.07 -0.04 0.95 0.98 3dmeA1 ARG 179 H -0.26 0.70 0.15 -0.55 8.46 8.50 3dmeA1 ARG 179 HA -0.06 0.08 0.48 -0.75 4.34 4.09 3dmeA1 ARG 179 HB2 -0.13 0.32 -0.23 -0.04 1.90 1.82 3dmeA1 ARG 179 HB3 -0.06 -0.13 -0.07 -0.04 1.80 1.49 3dmeA1 ARG 179 HG2 -0.03 -0.04 -0.15 -0.04 1.67 1.40 3dmeA1 ARG 179 HG3 -0.07 -0.03 -0.29 -0.04 1.67 1.24 3dmeA1 ARG 179 HD2 -0.02 -0.06 -0.12 -0.04 3.22 2.98 3dmeA1 ARG 179 HD3 -0.00 -0.03 -0.26 -0.04 3.22 2.89 3dmeA1 PRO 180 HA -0.04 0.09 0.37 -0.51 4.44 4.35 3dmeA1 PRO 180 HB2 -0.03 -0.00 0.03 -0.04 2.28 2.25 3dmeA1 PRO 180 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 3dmeA1 PRO 180 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 3dmeA1 PRO 180 HG3 -0.02 0.06 0.10 -0.04 2.03 2.12 3dmeA1 PRO 180 HD2 -0.04 0.06 0.17 -0.04 3.68 3.83 3dmeA1 PRO 180 HD3 -0.04 0.23 0.24 -0.04 3.65 4.04 3dmeA1 GLU 181 H -0.05 0.07 -0.29 -0.55 8.60 7.79 3dmeA1 GLU 181 HA -0.04 0.09 0.56 -0.75 4.29 4.15 3dmeA1 GLU 181 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.14 3dmeA1 GLU 181 HB3 -0.03 -0.08 0.05 -0.04 1.99 1.89 3dmeA1 GLU 181 HG2 -0.05 0.35 -0.30 -0.04 2.34 2.30 3dmeA1 GLU 181 HG3 -0.03 -0.05 -0.07 -0.04 2.34 2.16 3dmeA1 GLY 182 H -0.10 0.62 -0.48 -0.55 8.43 7.92 3dmeA1 GLY 182 HA2 -0.16 0.03 0.38 -0.51 4.01 3.75 3dmeA1 GLY 182 HA3 -0.09 0.10 0.79 -0.51 4.01 4.30 3dmeA1 GLY 183 H -0.32 0.13 0.21 -0.55 8.43 7.91 3dmeA1 GLY 183 HA2 -0.21 0.20 0.53 -0.51 4.01 4.02 3dmeA1 GLY 183 HA3 -0.11 0.08 0.69 -0.51 4.01 4.17 3dmeA1 PHE 184 H 0.11 0.46 0.39 -0.55 8.34 8.75 3dmeA1 PHE 184 HA -0.02 0.25 1.04 -0.75 4.62 5.14 3dmeA1 PHE 184 HB2 -0.01 -0.07 -0.10 -0.04 3.15 2.93 3dmeA1 PHE 184 HB3 -0.03 0.00 -0.11 -0.04 3.06 2.89 3dmeA1 PHE 184 HD2 -0.02 0.03 -0.34 -0.04 7.28 6.91 3dmeA1 PHE 184 HE2 -0.03 0.10 -0.13 -0.04 7.38 7.27 3dmeA1 PHE 184 HZ -0.01 0.05 -0.32 -0.04 7.32 6.99 3dmeA1 GLU 185 H 0.08 0.56 0.35 -0.55 8.60 9.04 3dmeA1 GLU 185 HA 0.07 0.20 1.01 -0.75 4.29 4.81 3dmeA1 GLU 185 HB2 0.02 0.00 0.00 -0.04 2.09 2.07 3dmeA1 GLU 185 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 3dmeA1 GLU 185 HG2 0.02 0.00 -0.19 -0.04 2.34 2.13 3dmeA1 GLU 185 HG3 0.03 0.03 -0.03 -0.04 2.34 2.34 3dmeA1 LEU 186 H 0.05 0.64 0.34 -0.55 8.37 8.85 3dmeA1 LEU 186 HA -0.11 0.19 1.14 -0.75 4.35 4.82 3dmeA1 LEU 186 HB2 0.04 0.01 0.06 -0.04 1.64 1.72 3dmeA1 LEU 186 HB3 -0.51 -0.02 -0.10 -0.04 1.64 0.96 3dmeA1 LEU 186 HG 0.06 -0.02 -0.41 -0.04 1.64 1.23 3dmeA1 LEU 186 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 3dmeA1 LEU 186 HD23 -0.08 0.04 -0.21 -0.04 0.89 0.59 3dmeA1 ASP 187 H -0.19 0.83 0.43 -0.55 8.40 8.92 3dmeA1 ASP 187 HA -0.01 0.21 1.05 -0.75 4.63 5.13 3dmeA1 ASP 187 HB2 -0.08 -0.10 0.24 -0.04 2.71 2.73 3dmeA1 ASP 187 HB3 -0.02 0.05 0.03 -0.04 2.70 2.71 3dmeA1 PHE 188 H 0.21 0.78 0.44 -0.55 8.34 9.22 3dmeA1 PHE 188 HA -0.01 0.11 0.99 -0.75 4.62 4.96 3dmeA1 PHE 188 HB2 -0.00 0.05 0.11 -0.04 3.15 3.26 3dmeA1 PHE 188 HB3 -0.01 0.04 -0.11 -0.04 3.06 2.94 3dmeA1 PHE 188 HD2 -0.02 0.07 -0.44 -0.04 7.28 6.85 3dmeA1 PHE 188 HE2 -0.03 -0.03 -0.16 -0.04 7.38 7.12 3dmeA1 PHE 188 HZ -0.04 -0.02 -0.17 -0.04 7.32 7.05 3dmeA1 GLY 189 H 0.14 0.61 0.18 -0.55 8.43 8.81 3dmeA1 GLY 189 HA2 0.06 0.18 0.77 -0.51 4.01 4.52 3dmeA1 GLY 189 HA3 0.05 -0.09 0.36 -0.51 4.01 3.82 3dmeA1 GLY 190 H 0.05 0.05 0.12 -0.55 8.43 8.10 3dmeA1 GLY 190 HA2 0.05 -0.02 0.32 -0.51 4.01 3.86 3dmeA1 GLY 190 HA3 0.08 0.19 0.57 -0.51 4.01 4.34 3dmeA1 ALA 191 H 0.06 0.18 0.18 -0.55 8.40 8.28 3dmeA1 ALA 191 HA 0.02 0.05 0.39 -0.75 4.34 4.04 3dmeA1 ALA 191 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.48 3dmeA1 GLU 192 H 0.07 0.14 -0.35 -0.55 8.60 7.92 3dmeA1 GLU 192 HA 0.03 0.19 0.86 -0.75 4.29 4.62 3dmeA1 GLU 192 HB2 0.06 0.01 0.12 -0.04 2.09 2.23 3dmeA1 GLU 192 HB3 0.04 0.02 0.06 -0.04 1.99 2.07 3dmeA1 GLU 192 HG2 0.03 0.05 -0.12 -0.04 2.34 2.26 3dmeA1 GLU 192 HG3 0.04 -0.16 -0.38 -0.04 2.34 1.80 3dmeA1 PRO 193 HA 0.09 0.20 0.26 -0.51 4.44 4.47 3dmeA1 PRO 193 HB2 0.05 -0.04 -0.03 -0.04 2.28 2.22 3dmeA1 PRO 193 HB3 0.05 -0.03 0.14 -0.04 2.02 2.13 3dmeA1 PRO 193 HG2 0.03 -0.03 0.03 -0.04 2.03 2.02 3dmeA1 PRO 193 HG3 0.03 -0.02 -0.00 -0.04 2.03 2.00 3dmeA1 PRO 193 HD2 0.03 0.13 -0.04 -0.04 3.68 3.76 3dmeA1 PRO 193 HD3 0.04 0.31 -0.37 -0.04 3.65 3.59 3dmeA1 MET 194 H 0.13 0.44 0.36 -0.55 8.47 8.86 3dmeA1 MET 194 HA 0.06 0.07 0.64 -0.75 4.52 4.53 3dmeA1 MET 194 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 3dmeA1 MET 194 HB3 0.03 0.18 -0.28 -0.04 2.03 1.92 3dmeA1 MET 194 HG2 0.05 -0.00 -0.06 -0.04 2.63 2.57 3dmeA1 MET 194 HG3 0.12 -0.06 -0.43 -0.04 2.56 2.15 3dmeA1 MET 194 HE3 -0.04 0.03 -0.07 -0.04 2.10 1.99 3dmeA1 THR 195 H 0.07 0.21 0.21 -0.55 8.28 8.22 3dmeA1 THR 195 HA 0.15 0.35 1.22 -0.75 4.39 5.36 3dmeA1 THR 195 HB 0.05 -0.04 0.11 -0.04 4.32 4.40 3dmeA1 THR 195 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 3dmeA1 LEU 196 H 0.21 0.56 0.38 -0.55 8.37 8.96 3dmeA1 LEU 196 HA 0.08 0.19 0.80 -0.75 4.35 4.66 3dmeA1 LEU 196 HB2 0.28 -0.06 -0.04 -0.04 1.64 1.79 3dmeA1 LEU 196 HB3 0.08 0.07 0.09 -0.04 1.64 1.83 3dmeA1 LEU 196 HG 0.06 -0.07 -0.35 -0.04 1.64 1.24 3dmeA1 LEU 196 HD13 -0.19 -0.01 -0.10 -0.04 0.93 0.59 3dmeA1 LEU 196 HD23 -0.00 0.07 0.00 -0.04 0.89 0.92 3dmeA1 SER 197 H 0.07 0.28 0.23 -0.55 8.46 8.49 3dmeA1 SER 197 HA 0.10 0.26 1.12 -0.75 4.49 5.22 3dmeA1 SER 197 HB2 0.05 0.11 0.18 -0.04 3.95 4.24 3dmeA1 SER 197 HB3 0.05 -0.08 -0.00 -0.04 3.93 3.86 3dmeA1 CYS 198 H 0.14 0.47 0.38 -0.55 8.50 8.94 3dmeA1 CYS 198 HA 0.08 0.32 0.83 -0.75 4.58 5.05 3dmeA1 CYS 198 HB2 0.07 0.07 -0.10 -0.04 2.97 2.97 3dmeA1 CYS 198 HB3 0.08 -0.03 -0.33 -0.04 2.97 2.65 3dmeA1 ARG 199 H 0.08 0.56 0.40 -0.55 8.46 8.95 3dmeA1 ARG 199 HA 0.08 0.04 0.82 -0.75 4.34 4.53 3dmeA1 ARG 199 HB2 0.05 -0.05 0.12 -0.04 1.90 1.97 3dmeA1 ARG 199 HB3 0.05 0.14 0.29 -0.04 1.80 2.24 3dmeA1 ARG 199 HG2 0.05 0.00 -0.11 -0.04 1.67 1.57 3dmeA1 ARG 199 HG3 0.03 -0.03 0.07 -0.04 1.67 1.69 3dmeA1 ARG 199 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.18 3dmeA1 ARG 199 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 3dmeA1 VAL 200 H 0.08 0.56 0.40 -0.55 8.24 8.73 3dmeA1 VAL 200 HA 0.17 0.32 1.08 -0.75 4.13 4.95 3dmeA1 VAL 200 HB -0.04 -0.06 0.13 -0.04 2.12 2.11 3dmeA1 VAL 200 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.69 3dmeA1 VAL 200 HG23 -0.03 -0.02 -0.09 -0.04 0.95 0.77 3dmeA1 LEU 201 H -0.18 0.79 0.34 -0.55 8.37 8.78 3dmeA1 LEU 201 HA -0.23 0.22 1.02 -0.75 4.35 4.61 3dmeA1 LEU 201 HB2 -1.19 0.01 -0.19 -0.04 1.64 0.24 3dmeA1 LEU 201 HB3 -1.12 0.00 0.03 -0.04 1.64 0.51 3dmeA1 LEU 201 HG -0.32 -0.08 -0.43 -0.04 1.64 0.77 3dmeA1 LEU 201 HD13 -0.18 0.03 -0.10 -0.04 0.93 0.63 3dmeA1 LEU 201 HD23 -0.45 -0.00 -0.20 -0.04 0.89 0.19 3dmeA1 ILE 202 H -0.13 0.69 0.35 -0.55 8.25 8.61 3dmeA1 ILE 202 HA -0.11 0.26 1.07 -0.75 4.18 4.63 3dmeA1 ILE 202 HB -0.08 -0.12 0.22 -0.04 1.89 1.87 3dmeA1 ILE 202 HG12 -0.09 0.06 -0.21 -0.04 1.49 1.21 3dmeA1 ILE 202 HG13 -0.08 -0.02 -0.15 -0.04 1.21 0.92 3dmeA1 ILE 202 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 3dmeA1 ILE 202 HD13 -0.08 0.04 -0.21 -0.04 0.88 0.59 3dmeA1 ASN 203 H -0.12 0.77 0.30 -0.55 8.53 8.94 3dmeA1 ASN 203 HA -0.07 0.05 0.88 -0.75 4.76 4.87 3dmeA1 ASN 203 HB2 -0.09 0.09 0.01 -0.04 2.88 2.84 3dmeA1 ASN 203 HB3 -0.11 0.08 0.29 -0.04 2.79 3.01 3dmeA1 ASN 203 HD21 0.11 0.31 0.11 -0.04 7.03 7.52 3dmeA1 ASN 203 HD22 0.01 0.06 0.01 -0.04 7.74 7.79 3dmeA1 ALA 204 H -0.04 0.57 0.22 -0.55 8.40 8.60 3dmeA1 ALA 204 HA -0.06 0.13 0.83 -0.75 4.34 4.50 3dmeA1 ALA 204 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 3dmeA1 ALA 205 H 0.01 0.23 -0.23 -0.55 8.40 7.86 3dmeA1 ALA 205 HA 0.05 0.07 0.33 -0.75 4.34 4.03 3dmeA1 ALA 205 HB3 0.07 0.04 -0.08 -0.04 1.41 1.39 3dmeA1 GLY 206 H 0.03 0.19 -0.43 -0.55 8.43 7.67 3dmeA1 GLY 206 HA2 0.03 0.08 0.28 -0.51 4.01 3.90 3dmeA1 GLY 206 HA3 0.05 -0.05 0.34 -0.51 4.01 3.83 3dmeA1 LEU 207 H 0.02 0.09 0.23 -0.55 8.37 8.17 3dmeA1 LEU 207 HA -0.05 0.08 0.45 -0.75 4.35 4.08 3dmeA1 LEU 207 HB2 -0.29 -0.01 0.06 -0.04 1.64 1.36 3dmeA1 LEU 207 HB3 -0.30 0.08 -0.01 -0.04 1.64 1.38 3dmeA1 LEU 207 HG 0.03 -0.14 0.11 -0.04 1.64 1.61 3dmeA1 LEU 207 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 3dmeA1 LEU 207 HD23 -0.01 0.09 -0.21 -0.04 0.89 0.72 3dmeA1 HIS 208 H 0.07 0.34 -0.48 -0.55 8.41 7.79 3dmeA1 HIS 208 HA 0.03 0.22 0.73 -0.75 4.63 4.86 3dmeA1 HIS 208 HB2 0.04 0.06 0.03 -0.04 3.26 3.36 3dmeA1 HIS 208 HB3 0.03 0.02 0.10 -0.04 3.20 3.30 3dmeA1 HIS 208 HD2 0.06 -0.05 0.01 -0.04 6.97 6.94 3dmeA1 HIS 208 HE1 0.03 0.02 -0.04 -0.04 7.75 7.72 3dmeA1 ALA 209 H 0.10 0.48 -0.46 -0.55 8.40 7.98 3dmeA1 ALA 209 HA 0.11 -0.03 0.22 -0.75 4.34 3.89 3dmeA1 ALA 209 HB3 0.15 -0.06 0.05 -0.04 1.41 1.51 3dmeA1 PRO 210 HA -0.02 0.11 0.47 -0.51 4.44 4.49 3dmeA1 PRO 210 HB2 -0.08 -0.03 -0.08 -0.04 2.28 2.04 3dmeA1 PRO 210 HB3 -0.26 0.36 -0.06 -0.04 2.02 2.03 3dmeA1 PRO 210 HG2 -0.04 0.12 -0.06 -0.04 2.03 2.00 3dmeA1 PRO 210 HG3 -0.14 -0.01 -0.04 -0.04 2.03 1.80 3dmeA1 PRO 210 HD2 0.04 0.16 -0.15 -0.04 3.68 3.69 3dmeA1 PRO 210 HD3 0.17 0.04 0.05 -0.04 3.65 3.86 3dmeA1 GLY 211 H 0.04 0.13 -0.24 -0.55 8.43 7.82 3dmeA1 GLY 211 HA2 0.00 0.09 0.35 -0.51 4.01 3.95 3dmeA1 GLY 211 HA3 0.05 0.02 0.26 -0.51 4.01 3.83 3dmeA1 LEU 212 H 0.08 0.48 -0.24 -0.55 8.37 8.15 3dmeA1 LEU 212 HA 0.01 0.09 0.38 -0.75 4.35 4.08 3dmeA1 LEU 212 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 3dmeA1 LEU 212 HB3 0.06 0.01 0.06 -0.04 1.64 1.73 3dmeA1 LEU 212 HG -0.02 0.03 -0.31 -0.04 1.64 1.31 3dmeA1 LEU 212 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.72 3dmeA1 LEU 212 HD23 -0.01 -0.05 -0.07 -0.04 0.89 0.71 3dmeA1 ALA 213 H 0.09 0.53 -0.17 -0.55 8.40 8.30 3dmeA1 ALA 213 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 3dmeA1 ALA 213 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 3dmeA1 ARG 214 H 0.01 0.39 -0.33 -0.55 8.46 7.98 3dmeA1 ARG 214 HA -0.00 0.05 0.38 -0.75 4.34 4.02 3dmeA1 ARG 214 HB2 -0.02 0.02 0.08 -0.04 1.90 1.94 3dmeA1 ARG 214 HB3 -0.00 0.14 0.10 -0.04 1.80 2.00 3dmeA1 ARG 214 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.56 3dmeA1 ARG 214 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 3dmeA1 ARG 214 HD2 -0.01 0.05 0.12 -0.04 3.22 3.34 3dmeA1 ARG 214 HD3 -0.01 0.02 0.05 -0.04 3.22 3.23 3dmeA1 ARG 215 H -0.00 0.32 -0.61 -0.55 8.46 7.62 3dmeA1 ARG 215 HA -0.01 0.07 0.73 -0.75 4.34 4.37 3dmeA1 ARG 215 HB2 -0.02 0.06 0.11 -0.04 1.90 2.01 3dmeA1 ARG 215 HB3 -0.03 0.04 0.28 -0.04 1.80 2.05 3dmeA1 ARG 215 HG2 -0.01 -0.07 0.02 -0.04 1.67 1.57 3dmeA1 ARG 215 HG3 -0.00 0.18 -0.00 -0.04 1.67 1.81 3dmeA1 ARG 215 HD2 -0.03 0.29 0.15 -0.04 3.22 3.59 3dmeA1 ARG 215 HD3 -0.01 -0.12 0.01 -0.04 3.22 3.06 3dmeA1 ILE 216 H -0.01 0.54 -0.44 -0.55 8.25 7.79 3dmeA1 ILE 216 HA -0.01 0.10 0.94 -0.75 4.18 4.46 3dmeA1 ILE 216 HB -0.00 0.07 0.09 -0.04 1.89 2.00 3dmeA1 ILE 216 HG12 -0.03 0.25 -0.16 -0.04 1.49 1.51 3dmeA1 ILE 216 HG13 -0.06 -0.09 -0.17 -0.04 1.21 0.86 3dmeA1 ILE 216 HG23 0.06 -0.02 -0.36 -0.04 0.93 0.57 3dmeA1 ILE 216 HD13 -0.06 -0.01 -0.28 -0.04 0.88 0.48 3dmeA1 GLU 217 H 0.00 0.55 0.23 -0.55 8.60 8.83 3dmeA1 GLU 217 HA 0.00 0.05 0.50 -0.75 4.29 4.09 3dmeA1 GLU 217 HB2 0.00 -0.06 0.24 -0.04 2.09 2.23 3dmeA1 GLU 217 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.01 3dmeA1 GLU 217 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 3dmeA1 GLU 217 HG3 -0.01 0.16 0.18 -0.04 2.34 2.64 3dmeA1 GLY 218 H 0.00 0.15 0.17 -0.55 8.43 8.21 3dmeA1 GLY 218 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 3dmeA1 GLY 218 HA3 0.00 0.14 0.82 -0.51 4.01 4.46 3dmeA1 ILE 219 H 0.01 0.44 -0.16 -0.55 8.25 7.99 3dmeA1 ILE 219 HA -0.03 0.17 0.80 -0.75 4.18 4.37 3dmeA1 ILE 219 HB -0.00 0.18 0.09 -0.04 1.89 2.12 3dmeA1 ILE 219 HG12 -0.07 -0.02 -0.12 -0.04 1.49 1.24 3dmeA1 ILE 219 HG13 0.01 0.03 -0.17 -0.04 1.21 1.03 3dmeA1 ILE 219 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 3dmeA1 ILE 219 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 3dmeA1 PRO 220 HA 0.02 -0.02 0.32 -0.51 4.44 4.25 3dmeA1 PRO 220 HB2 0.05 -0.09 0.10 -0.04 2.28 2.30 3dmeA1 PRO 220 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 3dmeA1 PRO 220 HG2 0.08 0.18 0.19 -0.04 2.03 2.44 3dmeA1 PRO 220 HG3 0.04 0.04 0.11 -0.04 2.03 2.18 3dmeA1 PRO 220 HD2 0.04 0.01 0.21 -0.04 3.68 3.90 3dmeA1 PRO 220 HD3 0.02 0.32 0.31 -0.04 3.65 4.26 3dmeA1 ARG 221 H 0.01 0.11 0.21 -0.55 8.46 8.24 3dmeA1 ARG 221 HA 0.00 0.18 0.37 -0.75 4.34 4.14 3dmeA1 ARG 221 HB2 0.00 -0.06 0.11 -0.04 1.90 1.91 3dmeA1 ARG 221 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 3dmeA1 ARG 221 HG2 -0.00 0.10 0.08 -0.04 1.67 1.80 3dmeA1 ARG 221 HG3 0.00 -0.00 0.14 -0.04 1.67 1.77 3dmeA1 ARG 221 HD2 -0.00 -0.05 0.05 -0.04 3.22 3.18 3dmeA1 ARG 221 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.21 3dmeA1 ASP 222 H 0.01 0.04 -0.19 -0.55 8.40 7.72 3dmeA1 ASP 222 HA 0.00 0.16 0.52 -0.75 4.63 4.56 3dmeA1 ASP 222 HB2 0.01 0.02 0.08 -0.04 2.71 2.79 3dmeA1 ASP 222 HB3 0.01 -0.04 0.06 -0.04 2.70 2.69 3dmeA1 SER 223 H 0.04 0.32 -0.51 -0.55 8.46 7.75 3dmeA1 SER 223 HA 0.06 0.09 0.51 -0.75 4.49 4.38 3dmeA1 SER 223 HB2 0.14 -0.06 0.02 -0.04 3.95 4.01 3dmeA1 SER 223 HB3 0.09 -0.05 0.03 -0.04 3.93 3.96 3dmeA1 ILE 224 H -0.01 0.31 -0.40 -0.55 8.25 7.60 3dmeA1 ILE 224 HA -0.17 0.09 0.58 -0.75 4.18 3.92 3dmeA1 ILE 224 HB -0.06 0.05 0.08 -0.04 1.89 1.92 3dmeA1 ILE 224 HG12 0.07 -0.06 -0.18 -0.04 1.49 1.27 3dmeA1 ILE 224 HG13 0.02 0.08 -0.11 -0.04 1.21 1.16 3dmeA1 ILE 224 HG23 -0.17 0.05 -0.07 -0.04 0.93 0.70 3dmeA1 ILE 224 HD13 0.01 -0.01 -0.27 -0.04 0.88 0.57 3dmeA1 PRO 225 HA -0.08 0.11 0.44 -0.51 4.44 4.40 3dmeA1 PRO 225 HB2 -0.07 0.14 0.12 -0.04 2.28 2.42 3dmeA1 PRO 225 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 3dmeA1 PRO 225 HG2 -0.55 -0.05 -0.00 -0.04 2.03 1.38 3dmeA1 PRO 225 HG3 -0.34 -0.05 0.03 -0.04 2.03 1.63 3dmeA1 PRO 225 HD2 -1.21 -0.01 0.18 -0.04 3.68 2.61 3dmeA1 PRO 225 HD3 -0.35 0.27 0.21 -0.04 3.65 3.74 3dmeA1 PRO 226 HA -0.17 0.09 0.54 -0.51 4.44 4.38 3dmeA1 PRO 226 HB2 -0.64 -0.02 -0.10 -0.04 2.28 1.47 3dmeA1 PRO 226 HB3 -0.19 0.03 0.06 -0.04 2.02 1.88 3dmeA1 PRO 226 HG2 0.12 -0.01 -0.05 -0.04 2.03 2.05 3dmeA1 PRO 226 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 3dmeA1 PRO 226 HD2 0.02 0.17 0.25 -0.04 3.68 4.08 3dmeA1 PRO 226 HD3 -0.03 0.18 0.16 -0.04 3.65 3.92 3dmeA1 GLU 227 H -0.23 0.14 0.08 -0.55 8.60 8.05 3dmeA1 GLU 227 HA -0.07 0.22 0.84 -0.75 4.29 4.52 3dmeA1 GLU 227 HB2 -0.07 -0.05 0.02 -0.04 2.09 1.96 3dmeA1 GLU 227 HB3 -0.08 -0.03 0.21 -0.04 1.99 2.05 3dmeA1 GLU 227 HG2 -0.05 -0.02 -0.10 -0.04 2.34 2.14 3dmeA1 GLU 227 HG3 -0.03 0.08 0.10 -0.04 2.34 2.45 3dmeA1 TYR 228 H 0.17 0.63 0.19 -0.55 8.29 8.72 3dmeA1 TYR 228 HA 0.10 0.23 0.97 -0.75 4.56 5.11 3dmeA1 TYR 228 HB2 0.32 -0.06 -0.12 -0.04 3.06 3.16 3dmeA1 TYR 228 HB3 0.40 -0.04 0.06 -0.04 2.98 3.36 3dmeA1 TYR 228 HD2 0.12 0.02 -0.32 -0.04 7.15 6.92 3dmeA1 TYR 228 HE2 0.01 0.06 -0.31 -0.04 6.85 6.57 3dmeA1 LEU 229 H 0.28 0.28 0.21 -0.55 8.37 8.59 3dmeA1 LEU 229 HA -0.03 0.25 1.00 -0.75 4.35 4.82 3dmeA1 LEU 229 HB2 0.03 0.16 0.08 -0.04 1.64 1.87 3dmeA1 LEU 229 HB3 -0.06 -0.07 -0.07 -0.04 1.64 1.40 3dmeA1 LEU 229 HG 0.01 0.05 -0.38 -0.04 1.64 1.28 3dmeA1 LEU 229 HD13 -0.04 -0.01 -0.43 -0.04 0.93 0.42 3dmeA1 LEU 229 HD23 -0.08 0.04 -0.12 -0.04 0.89 0.70 3dmeA1 CYS 230 H -0.23 0.43 0.18 -0.55 8.50 8.34 3dmeA1 CYS 230 HA -0.58 0.18 0.96 -0.75 4.58 4.38 3dmeA1 CYS 230 HB2 -1.73 0.02 -0.08 -0.04 2.97 1.14 3dmeA1 CYS 230 HB3 -0.61 -0.05 0.15 -0.04 2.97 2.42 3dmeA1 LYS 231 H -0.19 0.66 0.27 -0.55 8.42 8.61 3dmeA1 LYS 231 HA -0.10 0.08 0.73 -0.75 4.32 4.28 3dmeA1 LYS 231 HB2 -0.09 -0.05 0.14 -0.04 1.87 1.82 3dmeA1 LYS 231 HB3 -0.07 0.04 0.14 -0.04 1.79 1.86 3dmeA1 LYS 231 HG2 -0.04 -0.08 -0.16 -0.04 1.46 1.14 3dmeA1 LYS 231 HG3 -0.04 0.09 0.09 -0.04 1.46 1.57 3dmeA1 LYS 231 HD2 -0.08 0.05 0.05 -0.04 1.69 1.67 3dmeA1 LYS 231 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.52 3dmeA1 LYS 231 HE2 -0.00 -0.10 -0.11 -0.04 2.99 2.74 3dmeA1 LYS 231 HE3 0.00 -0.06 -0.07 -0.04 2.99 2.82 3dmeA1 GLY 232 H -0.04 0.74 0.45 -0.55 8.43 9.03 3dmeA1 GLY 232 HA2 -0.11 0.15 0.65 -0.51 4.01 4.20 3dmeA1 GLY 232 HA3 -0.14 0.05 0.37 -0.51 4.01 3.78 3dmeA1 SER 233 H -0.07 0.04 0.19 -0.55 8.46 8.08 3dmeA1 SER 233 HA -0.18 0.26 1.11 -0.75 4.49 4.93 3dmeA1 SER 233 HB2 0.04 -0.06 0.06 -0.04 3.95 3.95 3dmeA1 SER 233 HB3 -0.34 0.08 -0.03 -0.04 3.93 3.60 3dmeA1 TYR 234 H -0.34 0.78 0.44 -0.55 8.29 8.62 3dmeA1 TYR 234 HA -0.08 0.33 1.12 -0.75 4.56 5.18 3dmeA1 TYR 234 HB2 -0.96 -0.09 0.07 -0.04 3.06 2.04 3dmeA1 TYR 234 HB3 -0.25 0.07 -0.08 -0.04 2.98 2.67 3dmeA1 TYR 234 HD2 -0.42 0.09 -0.35 -0.04 7.15 6.42 3dmeA1 TYR 234 HE2 -0.00 0.08 -0.37 -0.04 6.85 6.52 3dmeA1 PHE 235 H 0.27 0.66 0.38 -0.55 8.34 9.10 3dmeA1 PHE 235 HA 0.03 0.13 0.88 -0.75 4.62 4.89 3dmeA1 PHE 235 HB2 -0.13 -0.05 0.01 -0.04 3.15 2.94 3dmeA1 PHE 235 HB3 -0.06 0.14 -0.13 -0.04 3.06 2.97 3dmeA1 PHE 235 HD2 -0.54 0.11 -0.32 -0.04 7.28 6.49 3dmeA1 PHE 235 HE2 -0.34 -0.04 -0.20 -0.04 7.38 6.76 3dmeA1 PHE 235 HZ -0.16 0.02 -0.13 -0.04 7.32 7.00 3dmeA1 THR 236 H 0.23 0.66 0.14 -0.55 8.28 8.77 3dmeA1 THR 236 HA 0.22 0.19 1.00 -0.75 4.39 5.05 3dmeA1 THR 236 HB 0.12 0.03 0.01 -0.04 4.32 4.43 3dmeA1 THR 236 HG23 0.13 -0.02 -0.18 -0.04 1.22 1.10 3dmeA1 LEU 237 H 0.18 0.53 0.22 -0.55 8.37 8.75 3dmeA1 LEU 237 HA 0.21 0.28 0.98 -0.75 4.35 5.07 3dmeA1 LEU 237 HB2 0.53 -0.04 -0.13 -0.04 1.64 1.96 3dmeA1 LEU 237 HB3 0.24 -0.07 0.09 -0.04 1.64 1.86 3dmeA1 LEU 237 HG 0.23 0.25 -0.22 -0.04 1.64 1.85 3dmeA1 LEU 237 HD13 0.39 0.02 -0.02 -0.04 0.93 1.27 3dmeA1 LEU 237 HD23 0.31 -0.03 -0.12 -0.04 0.89 1.02 3dmeA1 ALA 238 H 0.12 0.21 0.14 -0.55 8.40 8.32 3dmeA1 ALA 238 HA 0.07 -0.02 0.63 -0.75 4.34 4.27 3dmeA1 ALA 238 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 3dmeA1 GLY 239 H 0.05 0.02 0.18 -0.55 8.43 8.13 3dmeA1 GLY 239 HA2 0.04 -0.05 0.31 -0.51 4.01 3.80 3dmeA1 GLY 239 HA3 0.06 0.14 0.36 -0.51 4.01 4.06 3dmeA1 ARG 240 H 0.03 -0.07 0.03 -0.55 8.46 7.90 3dmeA1 ARG 240 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 3dmeA1 ARG 240 HB2 0.01 0.16 -0.35 -0.04 1.90 1.69 3dmeA1 ARG 240 HB3 -0.00 0.07 -0.03 -0.04 1.80 1.79 3dmeA1 ARG 240 HG2 0.01 0.04 -0.01 -0.04 1.67 1.66 3dmeA1 ARG 240 HG3 0.02 -0.15 -0.13 -0.04 1.67 1.36 3dmeA1 ARG 240 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 3dmeA1 ARG 240 HD3 0.00 0.05 -0.04 -0.04 3.22 3.19 3dmeA1 ALA 241 H -0.03 0.24 0.21 -0.55 8.40 8.28 3dmeA1 ALA 241 HA -0.07 0.08 0.05 -0.75 4.34 3.64 3dmeA1 ALA 241 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 3dmeA1 PRO 242 HA -0.33 0.16 0.58 -0.51 4.44 4.34 3dmeA1 PRO 242 HB2 -1.65 -0.02 0.01 -0.04 2.28 0.57 3dmeA1 PRO 242 HB3 -0.66 0.05 0.07 -0.04 2.02 1.44 3dmeA1 PRO 242 HG2 -1.21 0.01 -0.03 -0.04 2.03 0.76 3dmeA1 PRO 242 HG3 -2.67 0.03 -0.00 -0.04 2.03 -0.65 3dmeA1 PRO 242 HD2 -0.30 0.03 0.16 -0.04 3.68 3.53 3dmeA1 PRO 242 HD3 -0.31 0.19 0.10 -0.04 3.65 3.59 3dmeA1 PHE 243 H -0.18 0.13 -0.26 -0.55 8.34 7.48 3dmeA1 PHE 243 HA -0.10 0.15 0.85 -0.75 4.62 4.77 3dmeA1 PHE 243 HB2 -0.15 0.03 -0.08 -0.04 3.15 2.91 3dmeA1 PHE 243 HB3 -0.09 -0.03 -0.00 -0.04 3.06 2.89 3dmeA1 PHE 243 HD2 -0.16 -0.03 -0.08 -0.04 7.28 6.97 3dmeA1 PHE 243 HE2 -0.05 -0.01 -0.19 -0.04 7.38 7.09 3dmeA1 PHE 243 HZ 0.20 0.17 -0.25 -0.04 7.32 7.41 3dmeA1 SER 244 H 0.12 0.13 0.12 -0.55 8.46 8.29 3dmeA1 SER 244 HA 0.02 0.18 0.80 -0.75 4.49 4.73 3dmeA1 SER 244 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 3dmeA1 SER 244 HB3 0.02 0.00 0.02 -0.04 3.93 3.93 3dmeA1 ARG 245 H 0.06 0.00 -0.03 -0.55 8.46 7.93 3dmeA1 ARG 245 HA -0.01 0.27 0.67 -0.75 4.34 4.52 3dmeA1 ARG 245 HB2 -0.04 -0.10 -0.13 -0.04 1.90 1.60 3dmeA1 ARG 245 HB3 -0.04 -0.02 -0.28 -0.04 1.80 1.42 3dmeA1 ARG 245 HG2 -0.01 0.40 -0.06 -0.04 1.67 1.95 3dmeA1 ARG 245 HG3 0.00 -0.09 -0.32 -0.04 1.67 1.22 3dmeA1 ARG 245 HD2 -0.01 -0.04 -0.17 -0.04 3.22 2.96 3dmeA1 ARG 245 HD3 -0.03 -0.10 -0.26 -0.04 3.22 2.79 3dmeA1 LEU 246 H -0.02 0.48 0.20 -0.55 8.37 8.48 3dmeA1 LEU 246 HA -0.02 0.19 0.61 -0.75 4.35 4.38 3dmeA1 LEU 246 HB2 0.01 -0.15 0.06 -0.04 1.64 1.53 3dmeA1 LEU 246 HB3 0.17 0.04 0.07 -0.04 1.64 1.89 3dmeA1 LEU 246 HG -0.00 0.19 0.02 -0.04 1.64 1.80 3dmeA1 LEU 246 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 3dmeA1 LEU 246 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 3dmeA1 ILE 247 H -0.09 0.68 0.37 -0.55 8.25 8.65 3dmeA1 ILE 247 HA -0.19 0.23 1.08 -0.75 4.18 4.55 3dmeA1 ILE 247 HB -0.44 -0.06 0.18 -0.04 1.89 1.53 3dmeA1 ILE 247 HG12 -0.46 0.10 -0.23 -0.04 1.49 0.85 3dmeA1 ILE 247 HG13 -1.18 0.00 -0.10 -0.04 1.21 -0.11 3dmeA1 ILE 247 HG23 -0.84 -0.01 -0.15 -0.04 0.93 -0.11 3dmeA1 ILE 247 HD13 -0.42 0.02 -0.15 -0.04 0.88 0.28 3dmeA1 TYR 248 H -0.02 0.70 0.33 -0.55 8.29 8.74 3dmeA1 TYR 248 HA -0.13 0.19 0.90 -0.75 4.56 4.76 3dmeA1 TYR 248 HB2 -0.19 -0.06 0.09 -0.04 3.06 2.85 3dmeA1 TYR 248 HB3 -0.19 0.17 -0.05 -0.04 2.98 2.86 3dmeA1 TYR 248 HD2 -0.31 -0.02 -0.34 -0.04 7.15 6.45 3dmeA1 TYR 248 HE2 -0.24 -0.02 -0.09 -0.04 6.85 6.45 3dmeA1 PRO 249 HA -0.11 0.18 0.66 -0.51 4.44 4.67 3dmeA1 PRO 249 HB2 -0.10 0.08 -0.06 -0.04 2.28 2.16 3dmeA1 PRO 249 HB3 -0.36 -0.02 0.12 -0.04 2.02 1.72 3dmeA1 PRO 249 HG2 -0.05 -0.12 -0.02 -0.04 2.03 1.81 3dmeA1 PRO 249 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 3dmeA1 PRO 249 HD2 0.08 0.05 -0.11 -0.04 3.68 3.66 3dmeA1 PRO 249 HD3 -0.10 0.30 -0.01 -0.04 3.65 3.80 3dmeA1 VAL 250 H -0.03 0.10 0.16 -0.55 8.24 7.92 3dmeA1 VAL 250 HA -0.09 0.12 0.33 -0.75 4.13 3.74 3dmeA1 VAL 250 HB -0.08 -0.01 0.02 -0.04 2.12 2.00 3dmeA1 VAL 250 HG13 -0.05 0.07 -0.13 -0.04 0.97 0.82 3dmeA1 VAL 250 HG23 0.05 -0.05 -0.05 -0.04 0.95 0.86 3dmeA1 PRO 251 HA -0.03 0.14 0.27 -0.51 4.44 4.31 3dmeA1 PRO 251 HB2 -0.33 0.04 -0.03 -0.04 2.28 1.92 3dmeA1 PRO 251 HB3 -0.23 0.04 0.06 -0.04 2.02 1.84 3dmeA1 PRO 251 HG2 -1.18 0.04 0.04 -0.04 2.03 0.89 3dmeA1 PRO 251 HG3 -0.62 0.02 0.04 -0.04 2.03 1.43 3dmeA1 PRO 251 HD2 -0.27 0.05 0.13 -0.04 3.68 3.55 3dmeA1 PRO 251 HD3 -0.23 0.16 0.15 -0.04 3.65 3.68 3dmeA1 GLN 252 H -0.06 0.01 -0.35 -0.55 8.47 7.53 3dmeA1 GLN 252 HA 0.03 0.25 0.56 -0.75 4.36 4.45 3dmeA1 GLN 252 HB2 -0.00 -0.05 -0.01 -0.04 2.15 2.05 3dmeA1 GLN 252 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.89 3dmeA1 GLN 252 HG2 0.02 0.00 0.05 -0.04 2.40 2.43 3dmeA1 GLN 252 HG3 0.05 0.05 -0.02 -0.04 2.39 2.43 3dmeA1 GLN 252 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 3dmeA1 GLN 252 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 3dmeA1 HIS 253 H 0.11 0.45 -0.55 -0.55 8.41 7.88 3dmeA1 HIS 253 HA 0.00 -0.14 0.38 -0.75 4.63 4.12 3dmeA1 HIS 253 HB2 0.01 -0.12 0.03 -0.04 3.26 3.15 3dmeA1 HIS 253 HB3 0.01 0.11 -0.12 -0.04 3.20 3.16 3dmeA1 HIS 253 HD2 0.00 0.07 -0.60 -0.04 6.97 6.39 3dmeA1 HIS 253 HE1 0.03 -0.04 0.02 -0.04 7.75 7.72 3dmeA1 ALA 254 H -0.46 -0.02 0.12 -0.55 8.40 7.49 3dmeA1 ALA 254 HA -0.10 0.07 0.33 -0.75 4.34 3.89 3dmeA1 ALA 254 HB3 -0.17 -0.02 0.09 -0.04 1.41 1.27 3dmeA1 GLY 255 H -0.03 0.10 0.15 -0.55 8.43 8.10 3dmeA1 GLY 255 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 3dmeA1 GLY 255 HA3 -0.02 -0.02 0.35 -0.51 4.01 3.81 3dmeA1 LEU 256 H 0.01 0.08 0.17 -0.55 8.37 8.08 3dmeA1 LEU 256 HA -0.02 0.04 0.35 -0.75 4.35 3.96 3dmeA1 LEU 256 HB2 -0.04 -0.04 0.10 -0.04 1.64 1.62 3dmeA1 LEU 256 HB3 -0.04 0.01 0.17 -0.04 1.64 1.74 3dmeA1 LEU 256 HG -0.25 0.00 -0.40 -0.04 1.64 0.95 3dmeA1 LEU 256 HD13 -0.20 0.00 -0.01 -0.04 0.93 0.67 3dmeA1 LEU 256 HD23 -0.30 0.01 -0.13 -0.04 0.89 0.43 3dmeA1 GLY 257 H -0.03 0.19 0.15 -0.55 8.43 8.20 3dmeA1 GLY 257 HA2 -0.00 0.13 0.83 -0.51 4.01 4.46 3dmeA1 GLY 257 HA3 0.02 0.06 0.26 -0.51 4.01 3.85 3dmeA1 VAL 258 H -0.05 0.21 0.00 -0.55 8.24 7.85 3dmeA1 VAL 258 HA -0.31 0.11 0.61 -0.75 4.13 3.78 3dmeA1 VAL 258 HB 0.03 0.02 0.03 -0.04 2.12 2.16 3dmeA1 VAL 258 HG13 0.09 0.02 -0.15 -0.04 0.97 0.89 3dmeA1 VAL 258 HG23 -0.54 0.01 -0.10 -0.04 0.95 0.27 3dmeA1 HIS 259 H -0.37 0.15 0.15 -0.55 8.41 7.80 3dmeA1 HIS 259 HA -0.31 0.23 0.85 -0.75 4.63 4.65 3dmeA1 HIS 259 HB2 -0.25 0.22 0.09 -0.04 3.26 3.29 3dmeA1 HIS 259 HB3 -0.74 0.01 -0.01 -0.04 3.20 2.41 3dmeA1 HIS 259 HD2 -0.37 -0.00 -0.23 -0.04 6.97 6.33 3dmeA1 HIS 259 HE1 0.05 -0.09 -0.01 -0.04 7.75 7.66 3dmeA1 LEU 260 H -0.08 0.70 0.39 -0.55 8.37 8.84 3dmeA1 LEU 260 HA -0.31 0.29 1.05 -0.75 4.35 4.62 3dmeA1 LEU 260 HB2 0.33 0.00 0.08 -0.04 1.64 2.00 3dmeA1 LEU 260 HB3 -0.07 -0.11 0.28 -0.04 1.64 1.70 3dmeA1 LEU 260 HG -0.83 0.03 0.03 -0.04 1.64 0.83 3dmeA1 LEU 260 HD13 0.44 -0.01 -0.05 -0.04 0.93 1.27 3dmeA1 LEU 260 HD23 -0.09 0.02 -0.22 -0.04 0.89 0.56 3dmeA1 THR 261 H -0.13 0.64 0.27 -0.55 8.28 8.51 3dmeA1 THR 261 HA -0.01 0.15 0.87 -0.75 4.39 4.66 3dmeA1 THR 261 HB 0.05 -0.02 0.11 -0.04 4.32 4.43 3dmeA1 THR 261 HG23 0.11 -0.02 -0.22 -0.04 1.22 1.05 3dmeA1 LEU 262 H 0.00 0.21 0.11 -0.55 8.37 8.15 3dmeA1 LEU 262 HA -0.03 0.30 0.93 -0.75 4.35 4.79 3dmeA1 LEU 262 HB2 -0.01 -0.06 -0.10 -0.04 1.64 1.43 3dmeA1 LEU 262 HB3 -0.01 0.07 -0.13 -0.04 1.64 1.53 3dmeA1 LEU 262 HG -0.03 -0.11 -0.63 -0.04 1.64 0.83 3dmeA1 LEU 262 HD13 0.00 0.00 -0.43 -0.04 0.93 0.47 3dmeA1 LEU 262 HD23 -0.03 0.03 -0.27 -0.04 0.89 0.58 3dmeA1 ASP 263 H -0.01 0.53 0.18 -0.55 8.40 8.55 3dmeA1 ASP 263 HA -0.02 0.24 0.86 -0.75 4.63 4.96 3dmeA1 ASP 263 HB2 -0.03 -0.09 0.15 -0.04 2.71 2.70 3dmeA1 ASP 263 HB3 -0.02 0.11 0.02 -0.04 2.70 2.76 3dmeA1 LEU 264 H -0.02 0.14 0.08 -0.55 8.37 8.03 3dmeA1 LEU 264 HA -0.01 0.17 0.29 -0.75 4.35 4.05 3dmeA1 LEU 264 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.60 3dmeA1 LEU 264 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.64 3dmeA1 LEU 264 HG -0.00 -0.03 -0.14 -0.04 1.64 1.42 3dmeA1 LEU 264 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 3dmeA1 LEU 264 HD23 0.00 0.03 -0.20 -0.04 0.89 0.68 3dmeA1 GLY 265 H -0.01 -0.02 -0.28 -0.55 8.43 7.57 3dmeA1 GLY 265 HA2 -0.01 0.17 0.52 -0.51 4.01 4.18 3dmeA1 GLY 265 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.73 3dmeA1 GLY 266 H -0.01 0.40 -0.47 -0.55 8.43 7.80 3dmeA1 GLY 266 HA2 -0.01 0.11 0.22 -0.51 4.01 3.82 3dmeA1 GLY 266 HA3 -0.01 0.15 0.54 -0.51 4.01 4.18 3dmeA1 GLN 267 H -0.01 -0.08 -0.14 -0.55 8.47 7.70 3dmeA1 GLN 267 HA 0.01 0.09 0.61 -0.75 4.36 4.31 3dmeA1 GLN 267 HB2 0.01 -0.10 0.01 -0.04 2.15 2.04 3dmeA1 GLN 267 HB3 0.03 0.18 0.06 -0.04 2.02 2.24 3dmeA1 GLN 267 HG2 0.00 -0.00 -0.19 -0.04 2.40 2.17 3dmeA1 GLN 267 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.33 3dmeA1 GLN 267 HE21 0.03 -0.09 0.09 -0.04 6.97 6.95 3dmeA1 GLN 267 HE22 0.02 0.03 0.02 -0.04 7.69 7.71 3dmeA1 ALA 268 H 0.01 0.18 0.17 -0.55 8.40 8.22 3dmeA1 ALA 268 HA -0.08 0.29 0.78 -0.75 4.34 4.58 3dmeA1 ALA 268 HB3 -0.13 0.01 0.07 -0.04 1.41 1.32 3dmeA1 LYS 269 H -0.15 0.71 0.35 -0.55 8.42 8.77 3dmeA1 LYS 269 HA 0.09 0.16 0.72 -0.75 4.32 4.52 3dmeA1 LYS 269 HB2 0.16 0.04 0.02 -0.04 1.87 2.05 3dmeA1 LYS 269 HB3 0.08 -0.04 -0.11 -0.04 1.79 1.69 3dmeA1 LYS 269 HG2 0.01 0.00 -0.22 -0.04 1.46 1.21 3dmeA1 LYS 269 HG3 0.13 0.00 -0.29 -0.04 1.46 1.26 3dmeA1 LYS 269 HD2 -0.14 -0.02 -0.22 -0.04 1.69 1.27 3dmeA1 LYS 269 HD3 0.07 -0.03 -0.19 -0.04 1.68 1.49 3dmeA1 LYS 269 HE2 -0.01 -0.01 -0.29 -0.04 2.99 2.64 3dmeA1 LYS 269 HE3 -0.00 -0.03 -0.15 -0.04 2.99 2.76 3dmeA1 PHE 270 H 0.37 0.75 0.39 -0.55 8.34 9.31 3dmeA1 PHE 270 HA 0.21 0.47 1.13 -0.75 4.62 5.68 3dmeA1 PHE 270 HB2 0.33 -0.06 0.07 -0.04 3.15 3.46 3dmeA1 PHE 270 HB3 0.40 -0.04 -0.02 -0.04 3.06 3.36 3dmeA1 PHE 270 HD2 0.22 0.04 -0.22 -0.04 7.28 7.28 3dmeA1 PHE 270 HE2 0.34 0.02 -0.14 -0.04 7.38 7.55 3dmeA1 PHE 270 HZ 0.34 0.02 -0.09 -0.04 7.32 7.55 3dmeA1 GLY 271 H 0.17 0.49 0.31 -0.55 8.43 8.86 3dmeA1 GLY 271 HA2 -0.09 0.02 0.29 -0.51 4.01 3.72 3dmeA1 GLY 271 HA3 -0.05 0.21 0.98 -0.51 4.01 4.63 3dmeA1 PRO 272 HA -0.53 0.34 0.37 -0.51 4.44 4.11 3dmeA1 PRO 272 HB2 -0.32 0.12 0.04 -0.04 2.28 2.08 3dmeA1 PRO 272 HB3 -0.92 -0.01 -0.12 -0.04 2.02 0.93 3dmeA1 PRO 272 HG2 -0.21 0.10 0.06 -0.04 2.03 1.94 3dmeA1 PRO 272 HG3 -0.11 -0.07 0.06 -0.04 2.03 1.87 3dmeA1 PRO 272 HD2 -0.18 0.08 0.23 -0.04 3.68 3.78 3dmeA1 PRO 272 HD3 -0.13 0.01 0.24 -0.04 3.65 3.73 3dmeA1 ASP 273 H -0.02 0.10 0.29 -0.55 8.40 8.22 3dmeA1 ASP 273 HA -0.16 0.23 0.86 -0.75 4.63 4.81 3dmeA1 ASP 273 HB2 0.02 -0.03 0.22 -0.04 2.71 2.87 3dmeA1 ASP 273 HB3 0.15 0.04 0.12 -0.04 2.70 2.97 3dmeA1 THR 274 H -0.03 0.18 0.19 -0.55 8.28 8.08 3dmeA1 THR 274 HA -0.14 0.38 0.99 -0.75 4.39 4.86 3dmeA1 THR 274 HB -0.11 -0.03 -0.01 -0.04 4.32 4.12 3dmeA1 THR 274 HG23 -0.08 0.02 -0.16 -0.04 1.22 0.95 3dmeA1 GLU 275 H -0.21 0.40 0.08 -0.55 8.60 8.32 3dmeA1 GLU 275 HA 0.06 0.11 0.83 -0.75 4.29 4.54 3dmeA1 GLU 275 HB2 0.01 0.01 -0.30 -0.04 2.09 1.77 3dmeA1 GLU 275 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.88 3dmeA1 GLU 275 HG2 0.04 0.07 -0.27 -0.04 2.34 2.14 3dmeA1 GLU 275 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 3dmeA1 TRP 276 H 0.34 0.16 0.16 -0.55 7.97 8.09 3dmeA1 TRP 276 HA -0.01 0.17 0.84 -0.75 4.62 4.87 3dmeA1 TRP 276 HB2 -0.04 -0.02 0.21 -0.04 3.23 3.33 3dmeA1 TRP 276 HB3 -0.02 0.06 0.12 -0.04 3.23 3.34 3dmeA1 TRP 276 HD1 -0.06 -0.01 0.05 -0.04 7.22 7.16 3dmeA1 TRP 276 HE1 -0.08 0.07 -0.01 -0.04 10.20 10.14 3dmeA1 TRP 276 HE3 -0.03 0.05 0.01 -0.04 7.59 7.59 3dmeA1 TRP 276 HZ2 -0.09 0.08 -0.11 -0.04 7.44 7.28 3dmeA1 TRP 276 HZ3 -0.20 0.01 -0.08 -0.04 7.13 6.81 3dmeA1 TRP 276 HH2 -0.16 0.17 -0.14 -0.04 7.19 7.03 3dmeA1 ILE 277 H 0.11 0.55 0.43 -0.55 8.25 8.79 3dmeA1 ILE 277 HA 0.09 0.18 0.97 -0.75 4.18 4.67 3dmeA1 ILE 277 HB 0.01 -0.12 0.16 -0.04 1.89 1.90 3dmeA1 ILE 277 HG12 -0.05 -0.03 0.03 -0.04 1.49 1.40 3dmeA1 ILE 277 HG13 -0.02 -0.01 -0.14 -0.04 1.21 1.00 3dmeA1 ILE 277 HG23 0.01 0.04 -0.21 -0.04 0.93 0.73 3dmeA1 ILE 277 HD13 -0.10 0.04 0.07 -0.04 0.88 0.85 3dmeA1 ALA 278 H 0.04 0.11 0.20 -0.55 8.40 8.21 3dmeA1 ALA 278 HA 0.07 0.19 0.67 -0.75 4.34 4.51 3dmeA1 ALA 278 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 3dmeA1 THR 279 H 0.00 0.11 0.09 -0.55 8.28 7.94 3dmeA1 THR 279 HA 0.01 0.25 0.81 -0.75 4.39 4.71 3dmeA1 THR 279 HB 0.01 -0.01 0.04 -0.04 4.32 4.33 3dmeA1 THR 279 HG23 0.02 0.02 -0.22 -0.04 1.22 0.99 3dmeA1 GLU 280 H 0.00 0.20 0.06 -0.55 8.60 8.31 3dmeA1 GLU 280 HA -0.18 0.08 0.38 -0.75 4.29 3.81 3dmeA1 GLU 280 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 3dmeA1 GLU 280 HB3 0.05 0.02 0.20 -0.04 1.99 2.22 3dmeA1 GLU 280 HG2 -0.13 -0.01 -0.17 -0.04 2.34 1.99 3dmeA1 GLU 280 HG3 -0.13 -0.00 -0.08 -0.04 2.34 2.09 3dmeA1 ASP 281 H -0.23 0.37 0.19 -0.55 8.40 8.18 3dmeA1 ASP 281 HA -0.07 0.13 0.85 -0.75 4.63 4.79 3dmeA1 ASP 281 HB2 -0.04 -0.00 -0.22 -0.04 2.71 2.42 3dmeA1 ASP 281 HB3 -0.06 0.06 0.11 -0.04 2.70 2.76 3dmeA1 TYR 282 H 0.09 0.18 0.09 -0.55 8.29 8.10 3dmeA1 TYR 282 HA 0.02 0.18 0.53 -0.75 4.56 4.54 3dmeA1 TYR 282 HB2 0.03 0.01 0.02 -0.04 3.06 3.08 3dmeA1 TYR 282 HB3 0.04 0.03 0.09 -0.04 2.98 3.10 3dmeA1 TYR 282 HD2 0.04 0.04 -0.14 -0.04 7.15 7.05 3dmeA1 TYR 282 HE2 0.05 -0.06 -0.11 -0.04 6.85 6.69 3dmeA1 THR 283 H 0.06 -0.01 -0.27 -0.55 8.28 7.51 3dmeA1 THR 283 HA 0.07 0.03 0.35 -0.75 4.39 4.08 3dmeA1 THR 283 HB 0.03 -0.00 -0.04 -0.04 4.32 4.27 3dmeA1 THR 283 HG23 0.04 0.04 -0.11 -0.04 1.22 1.15 3dmeA1 LEU 284 H 0.05 0.12 0.17 -0.55 8.37 8.16 3dmeA1 LEU 284 HA 0.01 0.09 0.60 -0.75 4.35 4.29 3dmeA1 LEU 284 HB2 -0.00 0.03 0.00 -0.04 1.64 1.63 3dmeA1 LEU 284 HB3 0.02 0.01 0.10 -0.04 1.64 1.73 3dmeA1 LEU 284 HG 0.02 -0.06 -0.51 -0.04 1.64 1.05 3dmeA1 LEU 284 HD13 -0.35 -0.00 -0.14 -0.04 0.93 0.40 3dmeA1 LEU 284 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 3dmeA1 ASP 285 H 0.05 0.20 0.08 -0.55 8.40 8.18 3dmeA1 ASP 285 HA 0.06 0.24 0.85 -0.75 4.63 5.02 3dmeA1 ASP 285 HB2 0.05 0.10 0.03 -0.04 2.71 2.84 3dmeA1 ASP 285 HB3 0.07 -0.02 0.18 -0.04 2.70 2.89 3dmeA1 PRO 286 HA 0.36 0.09 0.32 -0.51 4.44 4.71 3dmeA1 PRO 286 HB2 0.06 0.03 -0.02 -0.04 2.28 2.30 3dmeA1 PRO 286 HB3 0.11 0.09 0.10 -0.04 2.02 2.28 3dmeA1 PRO 286 HG2 0.06 0.06 0.08 -0.04 2.03 2.18 3dmeA1 PRO 286 HG3 0.09 0.07 0.04 -0.04 2.03 2.19 3dmeA1 PRO 286 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 3dmeA1 PRO 286 HD3 0.06 0.53 0.20 -0.04 3.65 4.40 3dmeA1 ARG 287 H 0.05 0.11 -0.40 -0.55 8.46 7.67 3dmeA1 ARG 287 HA -0.03 0.13 0.43 -0.75 4.34 4.11 3dmeA1 ARG 287 HB2 0.03 0.01 0.00 -0.04 1.90 1.90 3dmeA1 ARG 287 HB3 0.01 0.02 0.09 -0.04 1.80 1.87 3dmeA1 ARG 287 HG2 0.02 -0.01 0.02 -0.04 1.67 1.65 3dmeA1 ARG 287 HG3 0.01 0.04 0.02 -0.04 1.67 1.69 3dmeA1 ARG 287 HD2 -0.01 -0.01 -0.16 -0.04 3.22 3.00 3dmeA1 ARG 287 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 3dmeA1 ARG 288 H 0.10 0.54 -0.36 -0.55 8.46 8.19 3dmeA1 ARG 288 HA 0.06 0.06 0.42 -0.75 4.34 4.13 3dmeA1 ARG 288 HB2 0.28 0.14 0.06 -0.04 1.90 2.34 3dmeA1 ARG 288 HB3 0.20 -0.04 0.06 -0.04 1.80 1.98 3dmeA1 ARG 288 HG2 0.09 -0.01 0.01 -0.04 1.67 1.71 3dmeA1 ARG 288 HG3 0.10 -0.01 0.06 -0.04 1.67 1.77 3dmeA1 ARG 288 HD2 0.06 0.01 -0.01 -0.04 3.22 3.25 3dmeA1 ARG 288 HD3 0.09 -0.02 -0.00 -0.04 3.22 3.25 3dmeA1 ALA 289 H -0.47 0.42 -0.41 -0.55 8.40 7.39 3dmeA1 ALA 289 HA -1.30 0.06 0.50 -0.75 4.34 2.84 3dmeA1 ALA 289 HB3 -1.49 0.04 0.03 -0.04 1.41 -0.06 3dmeA1 ASP 290 H -0.09 0.47 -0.32 -0.55 8.40 7.92 3dmeA1 ASP 290 HA 0.11 0.04 0.32 -0.75 4.63 4.35 3dmeA1 ASP 290 HB2 0.01 0.06 0.14 -0.04 2.71 2.89 3dmeA1 ASP 290 HB3 0.01 -0.02 0.04 -0.04 2.70 2.68 3dmeA1 VAL 291 H 0.10 0.24 -0.24 -0.55 8.24 7.79 3dmeA1 VAL 291 HA 0.08 0.09 0.50 -0.75 4.13 4.04 3dmeA1 VAL 291 HB 0.05 -0.02 0.10 -0.04 2.12 2.22 3dmeA1 VAL 291 HG13 0.05 0.00 0.02 -0.04 0.97 1.01 3dmeA1 VAL 291 HG23 0.17 0.03 -0.05 -0.04 0.95 1.06 3dmeA1 PHE 292 H 0.30 0.36 -0.44 -0.55 8.34 8.00 3dmeA1 PHE 292 HA -0.08 0.03 0.44 -0.75 4.62 4.25 3dmeA1 PHE 292 HB2 -0.38 0.28 0.13 -0.04 3.15 3.14 3dmeA1 PHE 292 HB3 -0.33 -0.02 -0.07 -0.04 3.06 2.59 3dmeA1 PHE 292 HD2 -0.02 -0.02 -0.05 -0.04 7.28 7.15 3dmeA1 PHE 292 HE2 0.14 0.04 -0.26 -0.04 7.38 7.26 3dmeA1 PHE 292 HZ 0.07 0.02 0.01 -0.04 7.32 7.38 3dmeA1 TYR 293 H 0.19 0.35 -0.28 -0.55 8.29 8.01 3dmeA1 TYR 293 HA -0.12 0.07 0.19 -0.75 4.56 3.94 3dmeA1 TYR 293 HB2 -0.08 0.09 0.14 -0.04 3.06 3.17 3dmeA1 TYR 293 HB3 -0.11 0.04 -0.03 -0.04 2.98 2.83 3dmeA1 TYR 293 HD2 -0.13 0.16 0.01 -0.04 7.15 7.14 3dmeA1 TYR 293 HE2 -0.16 0.09 -0.06 -0.04 6.85 6.68 3dmeA1 ALA 294 H 0.07 0.17 -0.12 -0.55 8.40 7.97 3dmeA1 ALA 294 HA -0.02 0.09 0.39 -0.75 4.34 4.05 3dmeA1 ALA 294 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3dmeA1 ALA 295 H -0.02 0.20 -0.28 -0.55 8.40 7.75 3dmeA1 ALA 295 HA 0.01 0.04 0.44 -0.75 4.34 4.07 3dmeA1 ALA 295 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 3dmeA1 VAL 296 H -0.15 0.70 0.00 -0.55 8.24 8.24 3dmeA1 VAL 296 HA -0.54 0.03 0.47 -0.75 4.13 3.34 3dmeA1 VAL 296 HB -0.28 0.09 0.06 -0.04 2.12 1.96 3dmeA1 VAL 296 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 3dmeA1 VAL 296 HG23 -0.18 0.01 -0.02 -0.04 0.95 0.72 3dmeA1 ARG 297 H -0.16 0.55 -0.20 -0.55 8.46 8.09 3dmeA1 ARG 297 HA -0.19 0.13 -0.02 -0.75 4.34 3.50 3dmeA1 ARG 297 HB2 -0.10 0.02 0.12 -0.04 1.90 1.91 3dmeA1 ARG 297 HB3 -0.13 -0.07 0.05 -0.04 1.80 1.62 3dmeA1 ARG 297 HG2 -0.26 0.11 0.08 -0.04 1.67 1.56 3dmeA1 ARG 297 HG3 -0.20 -0.03 0.04 -0.04 1.67 1.44 3dmeA1 ARG 297 HD2 -0.05 -0.10 -0.15 -0.04 3.22 2.88 3dmeA1 ARG 297 HD3 -0.11 -0.06 0.00 -0.04 3.22 3.01 3dmeA1 SER 298 H -0.13 0.35 -0.55 -0.55 8.46 7.59 3dmeA1 SER 298 HA 0.00 0.00 0.53 -0.75 4.49 4.27 3dmeA1 SER 298 HB2 0.01 0.22 0.16 -0.04 3.95 4.31 3dmeA1 SER 298 HB3 0.08 -0.13 0.06 -0.04 3.93 3.91 3dmeA1 TYR 299 H -0.33 0.35 -0.11 -0.55 8.29 7.65 3dmeA1 TYR 299 HA 0.16 0.50 1.10 -0.75 4.56 5.57 3dmeA1 TYR 299 HB2 0.07 -0.09 0.03 -0.04 3.06 3.03 3dmeA1 TYR 299 HB3 0.05 -0.08 -0.05 -0.04 2.98 2.85 3dmeA1 TYR 299 HD2 0.07 -0.05 -0.19 -0.04 7.15 6.94 3dmeA1 TYR 299 HE2 0.15 -0.02 -0.03 -0.04 6.85 6.90 3dmeA1 TRP 300 H -0.08 0.48 0.02 -0.55 7.97 7.84 3dmeA1 TRP 300 HA 0.29 0.31 0.82 -0.75 4.62 5.29 3dmeA1 TRP 300 HB2 0.67 0.01 -0.10 -0.04 3.23 3.76 3dmeA1 TRP 300 HB3 0.07 -0.01 0.07 -0.04 3.23 3.33 3dmeA1 TRP 300 HD1 0.15 0.31 0.05 -0.04 7.22 7.69 3dmeA1 TRP 300 HE1 -0.05 0.04 -0.07 -0.04 10.20 10.08 3dmeA1 TRP 300 HE3 0.21 -0.01 -0.06 -0.04 7.59 7.69 3dmeA1 TRP 300 HZ2 -0.00 0.07 -0.11 -0.04 7.44 7.36 3dmeA1 TRP 300 HZ3 0.19 -0.02 -0.07 -0.04 7.13 7.18 3dmeA1 TRP 300 HH2 0.09 0.05 -0.04 -0.04 7.19 7.26 3dmeA1 PRO 301 HA -0.23 0.05 0.42 -0.51 4.44 4.18 3dmeA1 PRO 301 HB2 -0.27 -0.03 -0.02 -0.04 2.28 1.93 3dmeA1 PRO 301 HB3 -0.22 0.03 0.12 -0.04 2.02 1.91 3dmeA1 PRO 301 HG2 -1.00 0.01 0.02 -0.04 2.03 1.03 3dmeA1 PRO 301 HG3 -0.57 0.04 0.02 -0.04 2.03 1.48 3dmeA1 PRO 301 HD2 0.15 0.25 0.01 -0.04 3.68 4.05 3dmeA1 PRO 301 HD3 0.01 0.16 -0.37 -0.04 3.65 3.41 3dmeA1 ALA 302 H -0.39 0.13 -0.39 -0.55 8.40 7.20 3dmeA1 ALA 302 HA -0.30 0.09 0.39 -0.75 4.34 3.76 3dmeA1 ALA 302 HB3 -0.03 -0.00 0.03 -0.04 1.41 1.37 3dmeA1 LEU 303 H -1.35 0.40 -0.43 -0.55 8.37 6.44 3dmeA1 LEU 303 HA -1.63 0.04 0.45 -0.75 4.35 2.45 3dmeA1 LEU 303 HB2 -0.89 -0.01 0.02 -0.04 1.64 0.72 3dmeA1 LEU 303 HB3 -0.54 0.04 0.04 -0.04 1.64 1.14 3dmeA1 LEU 303 HG -0.16 0.02 -0.37 -0.04 1.64 1.08 3dmeA1 LEU 303 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.60 3dmeA1 LEU 303 HD23 -0.40 -0.02 -0.08 -0.04 0.89 0.34 3dmeA1 PRO 304 HA -0.14 0.08 0.52 -0.51 4.44 4.40 3dmeA1 PRO 304 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 3dmeA1 PRO 304 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 3dmeA1 PRO 304 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 3dmeA1 PRO 304 HG3 -0.07 0.12 0.11 -0.04 2.03 2.14 3dmeA1 PRO 304 HD2 -0.06 -0.01 0.19 -0.04 3.68 3.76 3dmeA1 PRO 304 HD3 -0.36 0.20 0.28 -0.04 3.65 3.73 3dmeA1 ASP 305 H -0.09 0.11 0.16 -0.55 8.40 8.03 3dmeA1 ASP 305 HA -0.19 0.02 0.47 -0.75 4.63 4.17 3dmeA1 ASP 305 HB2 -0.09 0.00 0.11 -0.04 2.71 2.69 3dmeA1 ASP 305 HB3 -0.16 -0.01 0.01 -0.04 2.70 2.50 3dmeA1 GLY 306 H -0.25 0.11 0.17 -0.55 8.43 7.92 3dmeA1 GLY 306 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 3dmeA1 GLY 306 HA3 -0.02 0.08 0.27 -0.51 4.01 3.84 3dmeA1 ALA 307 H 0.18 0.35 -0.45 -0.55 8.40 7.93 3dmeA1 ALA 307 HA 0.08 0.08 0.30 -0.75 4.34 4.05 3dmeA1 ALA 307 HB3 0.09 0.02 0.03 -0.04 1.41 1.50 3dmeA1 LEU 308 H 0.12 -0.02 -0.35 -0.55 8.37 7.58 3dmeA1 LEU 308 HA 0.06 0.25 0.66 -0.75 4.35 4.58 3dmeA1 LEU 308 HB2 -0.36 -0.07 0.08 -0.04 1.64 1.25 3dmeA1 LEU 308 HB3 -0.30 -0.03 -0.03 -0.04 1.64 1.24 3dmeA1 LEU 308 HG -0.70 -0.03 -0.11 -0.04 1.64 0.76 3dmeA1 LEU 308 HD13 -0.81 0.00 -0.11 -0.04 0.93 -0.03 3dmeA1 LEU 308 HD23 -0.29 0.03 -0.23 -0.04 0.89 0.37 3dmeA1 ALA 309 H 0.15 0.72 0.34 -0.55 8.40 9.06 3dmeA1 ALA 309 HA 0.12 0.09 0.45 -0.75 4.34 4.24 3dmeA1 ALA 309 HB3 0.11 -0.00 0.06 -0.04 1.41 1.54 3dmeA1 PRO 310 HA 0.25 -0.02 0.45 -0.51 4.44 4.61 3dmeA1 PRO 310 HB2 0.07 0.05 0.10 -0.04 2.28 2.46 3dmeA1 PRO 310 HB3 0.09 -0.02 0.05 -0.04 2.02 2.10 3dmeA1 PRO 310 HG2 0.08 0.02 0.11 -0.04 2.03 2.20 3dmeA1 PRO 310 HG3 0.15 0.00 0.12 -0.04 2.03 2.26 3dmeA1 PRO 310 HD2 0.09 0.09 0.22 -0.04 3.68 4.04 3dmeA1 PRO 310 HD3 0.11 0.18 0.25 -0.04 3.65 4.14 3dmeA1 GLY 311 H -0.34 0.17 0.26 -0.55 8.43 7.97 3dmeA1 GLY 311 HA2 0.09 0.15 0.85 -0.51 4.01 4.58 3dmeA1 GLY 311 HA3 -0.04 0.03 0.29 -0.51 4.01 3.78 3dmeA1 TYR 312 H -0.29 0.42 0.35 -0.55 8.29 8.22 3dmeA1 TYR 312 HA -0.04 0.09 0.65 -0.75 4.56 4.50 3dmeA1 TYR 312 HB2 -0.03 0.02 0.17 -0.04 3.06 3.17 3dmeA1 TYR 312 HB3 -0.05 0.13 -0.21 -0.04 2.98 2.81 3dmeA1 TYR 312 HD2 -0.05 0.07 -0.21 -0.04 7.15 6.91 3dmeA1 TYR 312 HE2 -0.25 -0.07 -0.27 -0.04 6.85 6.21 3dmeA1 THR 313 H 0.20 0.22 0.25 -0.55 8.28 8.40 3dmeA1 THR 313 HA -0.01 0.25 1.24 -0.75 4.39 5.12 3dmeA1 THR 313 HB 0.07 0.04 0.11 -0.04 4.32 4.50 3dmeA1 THR 313 HG23 -0.00 -0.02 -0.23 -0.04 1.22 0.94 3dmeA1 GLY 314 H 0.10 0.67 0.47 -0.55 8.43 9.12 3dmeA1 GLY 314 HA2 0.29 0.07 0.53 -0.51 4.01 4.39 3dmeA1 GLY 314 HA3 0.21 0.27 0.52 -0.51 4.01 4.49 3dmeA1 ILE 315 H 0.21 0.18 0.14 -0.55 8.25 8.23 3dmeA1 ILE 315 HA -0.03 0.19 0.89 -0.75 4.18 4.48 3dmeA1 ILE 315 HB 0.03 -0.08 0.01 -0.04 1.89 1.82 3dmeA1 ILE 315 HG12 -0.14 0.08 -0.11 -0.04 1.49 1.28 3dmeA1 ILE 315 HG13 -0.06 -0.10 -0.59 -0.04 1.21 0.42 3dmeA1 ILE 315 HG23 -0.10 0.02 -0.20 -0.04 0.93 0.61 3dmeA1 ILE 315 HD13 -0.62 0.04 -0.21 -0.04 0.88 0.05 3dmeA1 ARG 316 H -0.09 0.67 0.18 -0.55 8.46 8.66 3dmeA1 ARG 316 HA 0.01 0.07 0.67 -0.75 4.34 4.34 3dmeA1 ARG 316 HB2 -0.17 -0.02 0.14 -0.04 1.90 1.81 3dmeA1 ARG 316 HB3 -0.04 0.00 -0.03 -0.04 1.80 1.69 3dmeA1 ARG 316 HG2 -0.00 -0.12 0.02 -0.04 1.67 1.53 3dmeA1 ARG 316 HG3 -0.07 0.09 0.06 -0.04 1.67 1.71 3dmeA1 ARG 316 HD2 -0.22 0.03 0.02 -0.04 3.22 3.01 3dmeA1 ARG 316 HD3 -0.07 -0.05 0.00 -0.04 3.22 3.07 3dmeA1 PRO 317 HA 0.01 0.24 0.71 -0.51 4.44 4.89 3dmeA1 PRO 317 HB2 0.07 -0.04 -0.04 -0.04 2.28 2.23 3dmeA1 PRO 317 HB3 0.03 -0.06 -0.19 -0.04 2.02 1.76 3dmeA1 PRO 317 HG2 0.07 -0.07 -0.35 -0.04 2.03 1.64 3dmeA1 PRO 317 HG3 0.04 0.01 -0.16 -0.04 2.03 1.89 3dmeA1 PRO 317 HD2 0.05 0.02 0.10 -0.04 3.68 3.81 3dmeA1 PRO 317 HD3 0.04 0.17 0.21 -0.04 3.65 4.02 3dmeA1 LYS 318 H 0.07 0.57 0.25 -0.55 8.42 8.75 3dmeA1 LYS 318 HA 0.12 0.11 0.78 -0.75 4.32 4.57 3dmeA1 LYS 318 HB2 0.25 -0.06 -0.14 -0.04 1.87 1.87 3dmeA1 LYS 318 HB3 0.30 0.17 0.04 -0.04 1.79 2.25 3dmeA1 LYS 318 HG2 -0.19 -0.03 -0.28 -0.04 1.46 0.91 3dmeA1 LYS 318 HG3 -0.71 -0.00 -0.16 -0.04 1.46 0.55 3dmeA1 LYS 318 HD2 0.12 0.06 -0.01 -0.04 1.69 1.82 3dmeA1 LYS 318 HD3 0.01 0.01 -0.14 -0.04 1.68 1.52 3dmeA1 LYS 318 HE2 -0.26 -0.05 -0.07 -0.04 2.99 2.57 3dmeA1 LYS 318 HE3 -0.42 0.03 -0.07 -0.04 2.99 2.49 3dmeA1 ILE 319 H 0.18 0.11 0.18 -0.55 8.25 8.17 3dmeA1 ILE 319 HA 0.24 0.41 0.86 -0.75 4.18 4.94 3dmeA1 ILE 319 HB 0.07 0.04 0.16 -0.04 1.89 2.13 3dmeA1 ILE 319 HG12 0.14 -0.06 -0.01 -0.04 1.49 1.52 3dmeA1 ILE 319 HG13 0.12 0.01 -0.15 -0.04 1.21 1.15 3dmeA1 ILE 319 HG23 0.09 -0.00 -0.21 -0.04 0.93 0.77 3dmeA1 ILE 319 HD13 0.15 0.03 -0.19 -0.04 0.88 0.83 3dmeA1 SER 320 H 0.21 0.05 0.15 -0.55 8.46 8.33 3dmeA1 SER 320 HA 0.13 0.16 0.47 -0.75 4.49 4.50 3dmeA1 SER 320 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 3dmeA1 SER 320 HB3 0.07 0.07 0.06 -0.04 3.93 4.09 3dmeA1 GLY 321 H -0.26 0.11 0.06 -0.55 8.43 7.80 3dmeA1 GLY 321 HA2 -1.27 0.14 0.35 -0.51 4.01 2.72 3dmeA1 GLY 321 HA3 -0.69 0.02 0.29 -0.51 4.01 3.12 3dmeA1 PRO 322 HA -1.22 0.12 0.27 -0.51 4.44 3.10 3dmeA1 PRO 322 HB2 -1.13 0.05 0.02 -0.04 2.28 1.18 3dmeA1 PRO 322 HB3 -2.49 -0.00 0.13 -0.04 2.02 -0.38 3dmeA1 PRO 322 HG2 -0.76 0.03 0.07 -0.04 2.03 1.33 3dmeA1 PRO 322 HG3 -0.81 0.05 0.08 -0.04 2.03 1.31 3dmeA1 PRO 322 HD2 -0.72 0.09 0.19 -0.04 3.68 3.20 3dmeA1 PRO 322 HD3 -1.43 0.14 0.17 -0.04 3.65 2.48 3dmeA1 HIS 323 H -0.38 0.02 -0.36 -0.55 8.41 7.14 3dmeA1 HIS 323 HA -0.14 0.27 0.93 -0.75 4.63 4.93 3dmeA1 HIS 323 HB2 -0.15 -0.04 0.01 -0.04 3.26 3.05 3dmeA1 HIS 323 HB3 -0.10 0.02 0.15 -0.04 3.20 3.22 3dmeA1 HIS 323 HD2 -0.14 -0.01 -0.03 -0.04 6.97 6.74 3dmeA1 HIS 323 HE1 -0.08 -0.00 -0.04 -0.04 7.75 7.59 3dmeA1 GLU 324 H -0.15 0.44 -0.27 -0.55 8.60 8.08 3dmeA1 GLU 324 HA -0.01 0.18 0.87 -0.75 4.29 4.58 3dmeA1 GLU 324 HB2 -0.06 -0.01 -0.01 -0.04 2.09 1.97 3dmeA1 GLU 324 HB3 -0.01 0.11 0.05 -0.04 1.99 2.10 3dmeA1 GLU 324 HG2 -0.02 0.08 -0.07 -0.04 2.34 2.29 3dmeA1 GLU 324 HG3 -0.09 -0.17 -0.14 -0.04 2.34 1.90 3dmeA1 PRO 325 HA 0.04 0.05 0.46 -0.51 4.44 4.48 3dmeA1 PRO 325 HB2 0.02 0.09 -0.02 -0.04 2.28 2.32 3dmeA1 PRO 325 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 3dmeA1 PRO 325 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 3dmeA1 PRO 325 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 3dmeA1 PRO 325 HD2 0.01 0.05 0.18 -0.04 3.68 3.87 3dmeA1 PRO 325 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 3dmeA1 ALA 326 H 0.05 0.06 0.12 -0.55 8.40 8.08 3dmeA1 ALA 326 HA 0.08 0.03 0.31 -0.75 4.34 4.00 3dmeA1 ALA 326 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 3dmeA1 ALA 327 H 0.07 0.01 0.15 -0.55 8.40 8.09 3dmeA1 ALA 327 HA 0.04 0.08 0.56 -0.75 4.34 4.27 3dmeA1 ALA 327 HB3 0.08 -0.00 0.03 -0.04 1.41 1.48 3dmeA1 ASP 328 H 0.03 0.09 0.13 -0.55 8.40 8.11 3dmeA1 ASP 328 HA -0.11 -0.00 0.54 -0.75 4.63 4.31 3dmeA1 ASP 328 HB2 -0.01 0.03 0.17 -0.04 2.71 2.86 3dmeA1 ASP 328 HB3 0.03 0.19 0.07 -0.04 2.70 2.95 3dmeA1 PHE 329 H -0.25 -0.10 0.12 -0.55 8.34 7.55 3dmeA1 PHE 329 HA 0.02 0.25 0.49 -0.75 4.62 4.63 3dmeA1 PHE 329 HB2 -0.02 -0.14 -0.06 -0.04 3.15 2.89 3dmeA1 PHE 329 HB3 -0.01 0.05 -0.19 -0.04 3.06 2.87 3dmeA1 PHE 329 HD2 -0.03 0.16 -0.13 -0.04 7.28 7.23 3dmeA1 PHE 329 HE2 -0.07 0.08 -0.26 -0.04 7.38 7.09 3dmeA1 PHE 329 HZ -0.10 -0.12 -0.49 -0.04 7.32 6.57 3dmeA1 ALA 330 H 0.18 0.59 0.18 -0.55 8.40 8.81 3dmeA1 ALA 330 HA 0.11 0.14 0.84 -0.75 4.34 4.68 3dmeA1 ALA 330 HB3 0.23 0.01 0.02 -0.04 1.41 1.63 3dmeA1 ILE 331 H 0.04 0.24 -0.04 -0.55 8.25 7.94 3dmeA1 ILE 331 HA -0.08 0.21 0.89 -0.75 4.18 4.44 3dmeA1 ILE 331 HB -0.01 0.01 0.09 -0.04 1.89 1.93 3dmeA1 ILE 331 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.26 3dmeA1 ILE 331 HG13 0.01 -0.13 -0.53 -0.04 1.21 0.52 3dmeA1 ILE 331 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.65 3dmeA1 ILE 331 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 3dmeA1 ALA 332 H -0.12 0.77 0.15 -0.55 8.40 8.65 3dmeA1 ALA 332 HA -0.02 0.07 0.74 -0.75 4.34 4.39 3dmeA1 ALA 332 HB3 0.12 0.00 0.07 -0.04 1.41 1.56 3dmeA1 GLY 333 H -0.11 0.13 0.22 -0.55 8.43 8.13 3dmeA1 GLY 333 HA2 -0.04 0.40 0.88 -0.51 4.01 4.74 3dmeA1 GLY 333 HA3 -0.10 0.10 0.29 -0.51 4.01 3.79 3dmeA1 PRO 334 HA -0.21 -0.07 0.35 -0.51 4.44 4.00 3dmeA1 PRO 334 HB2 -0.03 0.07 0.02 -0.04 2.28 2.29 3dmeA1 PRO 334 HB3 0.02 -0.01 -0.16 -0.04 2.02 1.83 3dmeA1 PRO 334 HG2 0.02 0.16 0.19 -0.04 2.03 2.35 3dmeA1 PRO 334 HG3 0.10 0.15 0.21 -0.04 2.03 2.45 3dmeA1 PRO 334 HD2 -0.04 0.38 0.25 -0.04 3.68 4.22 3dmeA1 PRO 334 HD3 0.01 0.32 0.26 -0.04 3.65 4.20 3dmeA1 ALA 335 H -0.12 0.17 -0.28 -0.55 8.40 7.62 3dmeA1 ALA 335 HA -0.05 0.11 0.35 -0.75 4.34 4.01 3dmeA1 ALA 335 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 3dmeA1 SER 336 H -0.22 0.32 -0.29 -0.55 8.46 7.72 3dmeA1 SER 336 HA -0.02 0.27 1.11 -0.75 4.49 5.09 3dmeA1 SER 336 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 3dmeA1 SER 336 HB3 -0.03 -0.05 -0.02 -0.04 3.93 3.79 3dmeA1 HIS 337 H -0.45 0.27 0.09 -0.55 8.41 7.78 3dmeA1 HIS 337 HA 0.04 0.23 0.94 -0.75 4.63 5.08 3dmeA1 HIS 337 HB2 0.05 0.01 0.12 -0.04 3.26 3.41 3dmeA1 HIS 337 HB3 0.06 0.00 -0.03 -0.04 3.20 3.19 3dmeA1 HIS 337 HD2 0.03 -0.08 -0.13 -0.04 6.97 6.75 3dmeA1 HIS 337 HE1 0.05 0.36 0.02 -0.04 7.75 8.14 3dmeA1 GLY 338 H -0.03 0.33 0.01 -0.55 8.43 8.19 3dmeA1 GLY 338 HA2 0.05 0.11 0.33 -0.51 4.01 3.99 3dmeA1 GLY 338 HA3 0.08 0.07 0.37 -0.51 4.01 4.02 3dmeA1 VAL 339 H 0.77 0.03 -0.34 -0.55 8.24 8.15 3dmeA1 VAL 339 HA 0.10 0.19 0.91 -0.75 4.13 4.57 3dmeA1 VAL 339 HB -0.01 -0.08 0.04 -0.04 2.12 2.03 3dmeA1 VAL 339 HG13 0.12 0.03 -0.16 -0.04 0.97 0.92 3dmeA1 VAL 339 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 3dmeA1 ALA 340 H 0.05 0.21 0.19 -0.55 8.40 8.29 3dmeA1 ALA 340 HA 0.07 0.00 0.51 -0.75 4.34 4.17 3dmeA1 ALA 340 HB3 0.01 0.01 0.15 -0.04 1.41 1.55 3dmeA1 GLY 341 H 0.09 0.18 0.29 -0.55 8.43 8.44 3dmeA1 GLY 341 HA2 0.09 -0.00 0.40 -0.51 4.01 3.99 3dmeA1 GLY 341 HA3 0.21 0.22 0.56 -0.51 4.01 4.49 3dmeA1 LEU 342 H 0.22 0.33 -0.07 -0.55 8.37 8.30 3dmeA1 LEU 342 HA -0.03 0.31 1.06 -0.75 4.35 4.94 3dmeA1 LEU 342 HB2 0.29 0.02 -0.18 -0.04 1.64 1.72 3dmeA1 LEU 342 HB3 0.19 0.09 -0.00 -0.04 1.64 1.87 3dmeA1 LEU 342 HG -0.07 -0.05 -0.43 -0.04 1.64 1.05 3dmeA1 LEU 342 HD13 -0.24 0.04 -0.11 -0.04 0.93 0.58 3dmeA1 LEU 342 HD23 -0.33 -0.01 -0.14 -0.04 0.89 0.36 3dmeA1 VAL 343 H -0.05 0.50 0.33 -0.55 8.24 8.47 3dmeA1 VAL 343 HA 0.09 0.42 0.89 -0.75 4.13 4.77 3dmeA1 VAL 343 HB -0.06 -0.10 0.06 -0.04 2.12 1.98 3dmeA1 VAL 343 HG13 -0.07 -0.03 -0.35 -0.04 0.97 0.47 3dmeA1 VAL 343 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.71 3dmeA1 ASN 344 H -0.02 0.67 0.22 -0.55 8.53 8.85 3dmeA1 ASN 344 HA -0.21 0.09 0.98 -0.75 4.76 4.86 3dmeA1 ASN 344 HB2 -0.35 0.00 0.12 -0.04 2.88 2.61 3dmeA1 ASN 344 HB3 -0.85 -0.01 -0.06 -0.04 2.79 1.83 3dmeA1 ASN 344 HD21 -0.14 0.04 -0.10 -0.04 7.03 6.79 3dmeA1 ASN 344 HD22 0.06 0.02 -0.05 -0.04 7.74 7.73 3dmeA1 LEU 345 H -0.24 0.65 0.29 -0.55 8.37 8.52 3dmeA1 LEU 345 HA -0.24 0.33 1.16 -0.75 4.35 4.85 3dmeA1 LEU 345 HB2 -0.12 -0.07 0.21 -0.04 1.64 1.61 3dmeA1 LEU 345 HB3 -0.13 -0.06 0.01 -0.04 1.64 1.43 3dmeA1 LEU 345 HG -0.13 0.07 -0.12 -0.04 1.64 1.42 3dmeA1 LEU 345 HD13 -0.11 -0.01 -0.26 -0.04 0.93 0.51 3dmeA1 LEU 345 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.59 3dmeA1 TYR 346 H -0.06 0.70 0.28 -0.55 8.29 8.66 3dmeA1 TYR 346 HA 0.02 0.12 0.97 -0.75 4.56 4.92 3dmeA1 TYR 346 HB2 0.05 0.01 0.00 -0.04 3.06 3.09 3dmeA1 TYR 346 HB3 0.05 0.04 -0.01 -0.04 2.98 3.02 3dmeA1 TYR 346 HD2 0.03 -0.04 -0.16 -0.04 7.15 6.94 3dmeA1 TYR 346 HE2 0.03 0.10 -0.19 -0.04 6.85 6.75 3dmeA1 GLY 347 H 0.17 0.17 0.03 -0.55 8.43 8.26 3dmeA1 GLY 347 HA2 0.13 0.32 0.22 -0.51 4.01 4.17 3dmeA1 GLY 347 HA3 0.17 0.11 0.27 -0.51 4.01 4.06 3dmeA1 ILE 348 H 0.06 0.04 -0.27 -0.55 8.25 7.53 3dmeA1 ILE 348 HA -0.05 0.16 0.55 -0.75 4.18 4.09 3dmeA1 ILE 348 HB -0.09 -0.11 0.09 -0.04 1.89 1.75 3dmeA1 ILE 348 HG12 -0.06 -0.04 -0.36 -0.04 1.49 0.98 3dmeA1 ILE 348 HG13 -0.18 -0.02 -0.12 -0.04 1.21 0.85 3dmeA1 ILE 348 HG23 -0.43 -0.02 -0.05 -0.04 0.93 0.39 3dmeA1 ILE 348 HD13 -0.29 0.06 -0.20 -0.04 0.88 0.41 3dmeA1 GLU 349 H 0.26 0.52 -0.15 -0.55 8.60 8.69 3dmeA1 GLU 349 HA 0.09 0.06 0.61 -0.75 4.29 4.30 3dmeA1 GLU 349 HB2 0.08 -0.14 0.17 -0.04 2.09 2.16 3dmeA1 GLU 349 HB3 0.08 0.07 -0.02 -0.04 1.99 2.08 3dmeA1 GLU 349 HG2 0.15 0.19 0.00 -0.04 2.34 2.64 3dmeA1 GLU 349 HG3 0.14 0.18 -0.12 -0.04 2.34 2.49 3dmeA1 SER 350 H 0.12 0.17 0.13 -0.55 8.46 8.33 3dmeA1 SER 350 HA 0.17 -0.22 0.62 -0.75 4.49 4.30 3dmeA1 SER 350 HB2 0.16 0.01 0.16 -0.04 3.95 4.24 3dmeA1 SER 350 HB3 0.11 0.10 0.09 -0.04 3.93 4.20 3dmeA1 PRO 351 HA 0.19 -0.01 0.37 -0.51 4.44 4.48 3dmeA1 PRO 351 HB2 0.14 -0.03 0.21 -0.04 2.28 2.56 3dmeA1 PRO 351 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 3dmeA1 PRO 351 HG2 -0.06 0.03 0.00 -0.04 2.03 1.96 3dmeA1 PRO 351 HG3 -0.60 0.06 0.02 -0.04 2.03 1.47 3dmeA1 PRO 351 HD2 -0.43 0.10 0.17 -0.04 3.68 3.48 3dmeA1 PRO 351 HD3 -0.40 0.14 0.12 -0.04 3.65 3.46 3dmeA1 GLY 352 H 0.19 0.53 0.21 -0.55 8.43 8.81 3dmeA1 GLY 352 HA2 -0.11 0.07 0.23 -0.51 4.01 3.69 3dmeA1 GLY 352 HA3 -0.04 0.16 0.16 -0.51 4.01 3.78 3dmeA1 LEU 353 H 0.08 0.06 -0.24 -0.55 8.37 7.72 3dmeA1 LEU 353 HA 0.01 0.05 0.40 -0.75 4.35 4.07 3dmeA1 LEU 353 HB2 0.03 -0.03 0.04 -0.04 1.64 1.64 3dmeA1 LEU 353 HB3 0.06 -0.04 0.05 -0.04 1.64 1.67 3dmeA1 LEU 353 HG -0.02 0.10 -0.38 -0.04 1.64 1.31 3dmeA1 LEU 353 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 3dmeA1 LEU 353 HD23 0.00 0.02 -0.13 -0.04 0.89 0.74 3dmeA1 THR 354 H 0.08 0.03 -0.20 -0.55 8.28 7.64 3dmeA1 THR 354 HA -0.02 0.08 0.26 -0.75 4.39 3.96 3dmeA1 THR 354 HB 0.11 0.12 0.15 -0.04 4.32 4.65 3dmeA1 THR 354 HG23 0.01 0.08 -0.03 -0.04 1.22 1.24 3dmeA1 ALA 355 H 0.05 0.37 -0.32 -0.55 8.40 7.96 3dmeA1 ALA 355 HA 0.01 0.23 0.41 -0.75 4.34 4.23 3dmeA1 ALA 355 HB3 0.08 -0.03 -0.18 -0.04 1.41 1.23 3dmeA1 SER 356 H -0.01 0.43 -0.64 -0.55 8.46 7.69 3dmeA1 SER 356 HA -0.08 -0.04 0.13 -0.75 4.49 3.75 3dmeA1 SER 356 HB2 0.05 -0.03 -0.09 -0.04 3.95 3.84 3dmeA1 SER 356 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 3dmeA1 LEU 357 H -0.05 0.24 -0.14 -0.55 8.37 7.87 3dmeA1 LEU 357 HA -0.21 0.08 0.44 -0.75 4.35 3.91 3dmeA1 LEU 357 HB2 -0.07 0.04 0.02 -0.04 1.64 1.59 3dmeA1 LEU 357 HB3 -0.12 0.05 0.00 -0.04 1.64 1.54 3dmeA1 LEU 357 HG -0.13 -0.06 -0.02 -0.04 1.64 1.39 3dmeA1 LEU 357 HD13 -0.11 0.01 -0.17 -0.04 0.93 0.62 3dmeA1 LEU 357 HD23 -0.63 0.01 -0.04 -0.04 0.89 0.19 3dmeA1 ALA 358 H -0.04 0.20 -0.16 -0.55 8.40 7.85 3dmeA1 ALA 358 HA -0.03 0.09 0.60 -0.75 4.34 4.24 3dmeA1 ALA 358 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 3dmeA1 ILE 359 H -0.07 0.63 -0.13 -0.55 8.25 8.14 3dmeA1 ILE 359 HA -0.07 0.02 0.38 -0.75 4.18 3.76 3dmeA1 ILE 359 HB -0.13 0.12 0.00 -0.04 1.89 1.83 3dmeA1 ILE 359 HG12 -0.25 -0.03 -0.12 -0.04 1.49 1.05 3dmeA1 ILE 359 HG13 -0.11 0.07 -0.14 -0.04 1.21 0.99 3dmeA1 ILE 359 HG23 -0.16 -0.02 -0.21 -0.04 0.93 0.50 3dmeA1 ILE 359 HD13 -0.45 -0.01 -0.18 -0.04 0.88 0.19 3dmeA1 ALA 360 H -0.10 0.51 -0.24 -0.55 8.40 8.02 3dmeA1 ALA 360 HA -0.09 -0.02 0.39 -0.75 4.34 3.86 3dmeA1 ALA 360 HB3 -0.13 0.04 -0.09 -0.04 1.41 1.19 3dmeA1 GLU 361 H -0.06 0.45 -0.18 -0.55 8.60 8.27 3dmeA1 GLU 361 HA -0.04 0.05 0.39 -0.75 4.29 3.94 3dmeA1 GLU 361 HB2 -0.02 0.10 0.17 -0.04 2.09 2.30 3dmeA1 GLU 361 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 3dmeA1 GLU 361 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.29 3dmeA1 GLU 361 HG3 -0.04 0.20 0.10 -0.04 2.34 2.56 3dmeA1 GLU 362 H -0.04 0.54 -0.23 -0.55 8.60 8.33 3dmeA1 GLU 362 HA -0.02 0.03 0.32 -0.75 4.29 3.87 3dmeA1 GLU 362 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 3dmeA1 GLU 362 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 3dmeA1 GLU 362 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.20 3dmeA1 GLU 362 HG3 -0.01 -0.01 -0.10 -0.04 2.34 2.18 3dmeA1 THR 363 H -0.05 0.59 -0.20 -0.55 8.28 8.07 3dmeA1 THR 363 HA -0.05 -0.00 0.39 -0.75 4.39 3.98 3dmeA1 THR 363 HB -0.06 -0.05 -0.06 -0.04 4.32 4.10 3dmeA1 THR 363 HG23 -0.08 0.13 -0.05 -0.04 1.22 1.18 3dmeA1 LEU 364 H -0.04 0.54 -0.16 -0.55 8.37 8.16 3dmeA1 LEU 364 HA -0.04 0.02 0.39 -0.75 4.35 3.97 3dmeA1 LEU 364 HB2 -0.03 0.14 0.12 -0.04 1.64 1.84 3dmeA1 LEU 364 HB3 -0.01 0.00 -0.05 -0.04 1.64 1.53 3dmeA1 LEU 364 HG -0.04 -0.02 -0.05 -0.04 1.64 1.49 3dmeA1 LEU 364 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.77 3dmeA1 LEU 364 HD23 -0.00 0.01 -0.20 -0.04 0.89 0.66 3dmeA1 ALA 365 H -0.02 0.45 -0.23 -0.55 8.40 8.05 3dmeA1 ALA 365 HA -0.01 0.03 0.36 -0.75 4.34 3.97 3dmeA1 ALA 365 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3dmeA1 ARG 366 H -0.03 0.46 -0.27 -0.55 8.46 8.07 3dmeA1 ARG 366 HA -0.03 0.04 0.53 -0.75 4.34 4.13 3dmeA1 ARG 366 HB2 -0.03 0.10 0.11 -0.04 1.90 2.03 3dmeA1 ARG 366 HB3 -0.04 -0.15 0.01 -0.04 1.80 1.58 3dmeA1 ARG 366 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.58 3dmeA1 ARG 366 HG3 -0.02 0.11 0.03 -0.04 1.67 1.75 3dmeA1 ARG 366 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 3dmeA1 ARG 366 HD3 -0.02 0.05 0.09 -0.04 3.22 3.29 3dmeA1 LEU 367 H -0.03 0.58 -0.13 -0.55 8.37 8.24 3dmeA1 LEU 367 HA -0.01 -0.03 0.39 -0.75 4.35 3.95 3dmeA1 LEU 367 HB2 -0.03 -0.01 0.01 -0.04 1.64 1.57 3dmeA1 LEU 367 HB3 -0.03 0.13 0.11 -0.04 1.64 1.80 3dmeA1 LEU 367 HG -0.03 0.02 -0.18 -0.04 1.64 1.41 3dmeA1 LEU 367 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 3dmeA1 LEU 367 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.64 3dmeA1 ALA 368 H -0.02 0.34 -0.59 -0.55 8.40 7.59 3dmeA1 ALA 368 HA -0.00 0.06 0.36 -0.75 4.34 4.00 3dmeA1 ALA 368 HB3 -0.00 0.05 0.05 -0.04 1.41 1.46