============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 8 0.900 23.508 4.966 -19.393 -99.200 -91.000 TYR 13 0.840 22.367 -2.648 -27.347 -99.200 -91.000 TYR 22 0.840 14.132 -0.247 -34.024 -99.200 -91.000 PHE 24 1.000 17.141 10.588 -31.701 -99.200 -91.000 PHE 34 1.000 13.543 16.645 -33.130 -99.200 -91.000 PHE 47 1.000 21.315 10.844 -27.256 -99.200 -91.000 PHE 50 1.000 26.356 -2.148 -23.308 -99.200 -91.000 HIS 59 0.900 34.861 -7.988 -35.921 -99.200 -91.000 TRP 61 1.040 38.525 1.832 -32.661 -99.200 -91.000 TRP6 61 1.020 37.983 3.519 -31.098 -99.200 -91.000 PHE 71 1.000 25.739 12.368 -30.272 -99.200 -91.000 HIS 74 0.900 21.465 8.001 -39.184 -99.200 -91.000 HIS 77 0.900 24.193 19.088 -36.899 -99.200 -91.000 HIS 83 0.900 24.910 23.395 -30.198 -99.200 -91.000 HIS 84 0.900 28.800 16.363 -30.086 -99.200 -91.000 TRP 88 1.040 32.039 19.462 -18.552 -99.200 -91.000 TRP6 88 1.020 30.157 18.044 -18.719 -99.200 -91.000 TRP 133 1.040 27.018 -3.298 -19.040 -99.200 -91.000 TRP6 133 1.020 26.614 -5.575 -19.506 -99.200 -91.000 PHE 154 1.000 44.157 0.628 -20.173 -99.200 -91.000 HIS 160 0.900 47.145 11.910 -14.136 -99.200 -91.000 PHE 168 1.000 30.367 14.878 -14.346 -99.200 -91.000 HIS 173 0.900 26.451 -0.911 -15.545 -99.200 -91.000 PHE 179 1.000 31.303 3.907 -4.504 -99.200 -91.000 TRP 180 1.040 33.833 1.495 -1.029 -99.200 -91.000 TRP6 180 1.020 33.057 3.436 0.065 -99.200 -91.000 PHE 188 1.000 36.684 17.321 -12.442 -99.200 -91.000 HIS 193 0.900 23.613 3.660 -16.050 -99.200 -91.000 HIS 202 0.900 20.489 -5.723 -9.523 -99.200 -91.000 HIS 217 0.900 34.869 11.133 -1.959 -99.200 -91.000 HIS 222 0.900 22.609 12.606 -12.855 -99.200 -91.000 PHE 225 1.000 13.595 7.742 -14.596 -99.200 -91.000 TYR 226 0.840 16.248 -3.021 -15.512 -99.200 -91.000 PHE 229 1.000 19.582 -2.223 -12.185 -99.200 -91.000 HIS 244 0.900 15.263 3.279 -5.225 -99.200 -91.000 HIS 247 0.900 17.662 5.271 2.066 -99.200 -91.000 PHE 259 1.000 14.796 13.351 -12.390 -99.200 -91.000 PHE 263 1.000 12.999 6.781 -20.262 -99.200 -91.000 HIS 269 0.900 10.168 0.748 -20.924 -99.200 -91.000 HIS 275 0.900 6.957 8.026 -24.129 -99.200 -91.000 TYR 279 0.840 12.817 12.598 -17.583 -99.200 -91.000 PHE 282 1.000 9.659 10.900 -11.936 -99.200 -91.000 HIS 289 0.900 5.755 12.218 -3.212 -99.200 -91.000 TYR 290 0.840 11.368 15.378 -2.715 -99.200 -91.000 PHE 298 1.000 14.970 16.075 -6.200 -99.200 -91.000 PHE 303 1.000 25.178 17.051 -15.452 -99.200 -91.000 HIS 306 0.900 26.941 18.833 -7.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nehB1 SER 2 HA 0.04 -0.08 0.21 -0.75 4.49 3.90 3nehB1 SER 2 HB2 0.02 -0.04 0.03 -0.04 3.95 3.93 3nehB1 SER 2 HB3 0.02 -0.04 0.08 -0.04 3.93 3.94 3nehB1 LEU 3 H 0.05 0.19 0.11 -0.55 8.37 8.17 3nehB1 LEU 3 HA 0.03 0.13 0.90 -0.75 4.35 4.67 3nehB1 LEU 3 HB2 0.06 -0.05 -0.00 -0.04 1.64 1.61 3nehB1 LEU 3 HB3 0.05 0.05 0.03 -0.04 1.64 1.73 3nehB1 LEU 3 HG 0.03 0.02 -0.39 -0.04 1.64 1.26 3nehB1 LEU 3 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 3nehB1 LEU 3 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 3nehB1 ARG 4 H 0.04 0.06 0.14 -0.55 8.46 8.14 3nehB1 ARG 4 HA 0.03 0.38 0.64 -0.75 4.34 4.63 3nehB1 ARG 4 HB2 0.04 -0.10 0.11 -0.04 1.90 1.91 3nehB1 ARG 4 HB3 0.04 -0.02 0.04 -0.04 1.80 1.82 3nehB1 ARG 4 HG2 0.03 -0.08 -0.03 -0.04 1.67 1.56 3nehB1 ARG 4 HG3 0.03 -0.04 0.02 -0.04 1.67 1.65 3nehB1 ARG 4 HD2 0.04 0.21 -0.22 -0.04 3.22 3.21 3nehB1 ARG 4 HD3 0.03 -0.08 -0.08 -0.04 3.22 3.05 3nehB1 VAL 5 H 0.00 0.31 0.27 -0.55 8.24 8.27 3nehB1 VAL 5 HA 0.02 0.28 0.96 -0.75 4.13 4.64 3nehB1 VAL 5 HB -0.18 -0.08 -0.01 -0.04 2.12 1.81 3nehB1 VAL 5 HG13 -0.64 -0.04 -0.18 -0.04 0.97 0.07 3nehB1 VAL 5 HG23 -0.12 0.04 -0.13 -0.04 0.95 0.69 3nehB1 ILE 6 H 0.05 0.95 0.47 -0.55 8.25 9.17 3nehB1 ILE 6 HA -0.02 0.18 1.10 -0.75 4.18 4.69 3nehB1 ILE 6 HB -0.01 0.08 0.29 -0.04 1.89 2.22 3nehB1 ILE 6 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 3nehB1 ILE 6 HG13 0.05 -0.02 -0.10 -0.04 1.21 1.10 3nehB1 ILE 6 HG23 -0.46 -0.02 -0.11 -0.04 0.93 0.30 3nehB1 ILE 6 HD13 0.15 0.03 -0.01 -0.04 0.88 1.01 3nehB1 ASP 7 H -0.02 0.67 0.35 -0.55 8.40 8.85 3nehB1 ASP 7 HA 0.13 0.39 1.02 -0.75 4.63 5.42 3nehB1 ASP 7 HB2 0.16 0.07 -0.04 -0.04 2.71 2.85 3nehB1 ASP 7 HB3 0.08 -0.03 0.16 -0.04 2.70 2.88 3nehB1 THR 8 H -0.05 0.55 0.39 -0.55 8.28 8.63 3nehB1 THR 8 HA -0.17 0.11 0.28 -0.75 4.39 3.85 3nehB1 THR 8 HB -0.23 -0.08 0.08 -0.04 4.32 4.05 3nehB1 THR 8 HG23 -0.79 0.03 -0.10 -0.04 1.22 0.32 3nehB1 HIS 9 H -0.04 0.01 -0.26 -0.55 8.41 7.57 3nehB1 HIS 9 HA -0.15 0.17 0.77 -0.75 4.63 4.68 3nehB1 HIS 9 HB2 -0.17 0.13 -0.52 -0.04 3.26 2.66 3nehB1 HIS 9 HB3 -0.29 -0.07 -0.13 -0.04 3.20 2.67 3nehB1 HIS 9 HD2 -0.08 0.06 -0.15 -0.04 6.97 6.76 3nehB1 HIS 9 HE1 -0.28 -0.01 -0.19 -0.04 7.75 7.22 3nehB1 CYS 10 H -0.37 0.57 0.30 -0.55 8.50 8.45 3nehB1 CYS 10 HA -0.10 0.12 0.45 -0.75 4.58 4.30 3nehB1 CYS 10 HB2 0.02 0.03 0.11 -0.04 2.97 3.09 3nehB1 CYS 10 HB3 -0.08 0.01 -0.02 -0.04 2.97 2.84 3nehB1 ASP 11 H -0.02 0.72 0.10 -0.55 8.40 8.64 3nehB1 ASP 11 HA -0.03 0.20 0.87 -0.75 4.63 4.92 3nehB1 ASP 11 HB2 -0.02 0.06 -0.42 -0.04 2.71 2.28 3nehB1 ASP 11 HB3 0.05 -0.03 0.12 -0.04 2.70 2.80 3nehB1 ALA 12 H 0.09 0.19 -0.31 -0.55 8.40 7.83 3nehB1 ALA 12 HA 0.17 0.06 0.38 -0.75 4.34 4.19 3nehB1 ALA 12 HB3 0.38 0.04 0.03 -0.04 1.41 1.81 3nehB1 LEU 13 H 0.21 0.16 -0.23 -0.55 8.37 7.96 3nehB1 LEU 13 HA 0.11 0.08 0.38 -0.75 4.35 4.16 3nehB1 LEU 13 HB2 0.12 0.15 0.13 -0.04 1.64 2.01 3nehB1 LEU 13 HB3 0.07 0.00 0.03 -0.04 1.64 1.70 3nehB1 LEU 13 HG 0.26 -0.09 -0.04 -0.04 1.64 1.73 3nehB1 LEU 13 HD13 -0.00 0.06 -0.17 -0.04 0.93 0.78 3nehB1 LEU 13 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 3nehB1 TYR 14 H 0.24 0.11 -0.11 -0.55 8.29 7.97 3nehB1 TYR 14 HA 0.04 0.07 0.50 -0.75 4.56 4.42 3nehB1 TYR 14 HB2 0.16 0.03 0.16 -0.04 3.06 3.37 3nehB1 TYR 14 HB3 0.09 0.16 0.17 -0.04 2.98 3.35 3nehB1 TYR 14 HD2 0.05 0.17 -0.02 -0.04 7.15 7.31 3nehB1 TYR 14 HE2 0.01 -0.10 -0.00 -0.04 6.85 6.72 3nehB1 LYS 15 H 0.22 0.41 -0.22 -0.55 8.42 8.28 3nehB1 LYS 15 HA 0.01 0.04 0.38 -0.75 4.32 3.99 3nehB1 LYS 15 HB2 0.17 0.12 0.14 -0.04 1.87 2.25 3nehB1 LYS 15 HB3 0.09 0.01 0.11 -0.04 1.79 1.96 3nehB1 LYS 15 HG2 -0.05 -0.05 -0.12 -0.04 1.46 1.20 3nehB1 LYS 15 HG3 0.07 0.00 0.03 -0.04 1.46 1.52 3nehB1 LYS 15 HD2 -0.06 -0.13 0.01 -0.04 1.69 1.48 3nehB1 LYS 15 HD3 -0.23 0.08 -0.07 -0.04 1.68 1.42 3nehB1 LYS 15 HE2 0.06 0.01 0.03 -0.04 2.99 3.04 3nehB1 LYS 15 HE3 0.08 0.05 0.13 -0.04 2.99 3.21 3nehB1 LEU 16 H 0.11 0.74 0.02 -0.55 8.37 8.70 3nehB1 LEU 16 HA 0.18 -0.03 0.43 -0.75 4.35 4.17 3nehB1 LEU 16 HB2 0.08 0.08 0.19 -0.04 1.64 1.95 3nehB1 LEU 16 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 3nehB1 LEU 16 HG 0.18 0.04 0.04 -0.04 1.64 1.86 3nehB1 LEU 16 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 3nehB1 LEU 16 HD23 0.15 -0.04 -0.05 -0.04 0.89 0.91 3nehB1 GLN 17 H -0.00 0.64 -0.15 -0.55 8.47 8.41 3nehB1 GLN 17 HA -0.04 0.01 0.43 -0.75 4.36 4.01 3nehB1 GLN 17 HB2 -0.04 0.01 0.12 -0.04 2.15 2.20 3nehB1 GLN 17 HB3 -0.12 0.12 0.19 -0.04 2.02 2.17 3nehB1 GLN 17 HG2 -0.10 -0.01 -0.15 -0.04 2.40 2.10 3nehB1 GLN 17 HG3 -0.06 -0.03 0.04 -0.04 2.39 2.29 3nehB1 GLN 17 HE21 -0.08 0.30 0.14 -0.04 6.97 7.30 3nehB1 GLN 17 HE22 -0.07 -0.05 0.01 -0.04 7.69 7.54 3nehB1 ALA 18 H -0.17 0.52 -0.06 -0.55 8.40 8.15 3nehB1 ALA 18 HA -0.13 0.03 0.45 -0.75 4.34 3.93 3nehB1 ALA 18 HB3 -0.25 -0.01 0.12 -0.04 1.41 1.23 3nehB1 GLY 19 H 0.04 0.44 -0.35 -0.55 8.43 8.01 3nehB1 GLY 19 HA2 -0.18 0.05 0.46 -0.51 4.01 3.82 3nehB1 GLY 19 HA3 -0.18 -0.07 0.31 -0.51 4.01 3.56 3nehB1 LYS 20 H -0.08 0.41 -0.40 -0.55 8.42 7.81 3nehB1 LYS 20 HA -0.07 0.06 0.33 -0.75 4.32 3.88 3nehB1 LYS 20 HB2 -0.10 0.09 -0.25 -0.04 1.87 1.57 3nehB1 LYS 20 HB3 -0.08 -0.05 0.21 -0.04 1.79 1.83 3nehB1 LYS 20 HG2 -0.08 0.14 -0.06 -0.04 1.46 1.42 3nehB1 LYS 20 HG3 -0.07 -0.06 -0.01 -0.04 1.46 1.28 3nehB1 LYS 20 HD2 -0.06 -0.06 0.05 -0.04 1.69 1.57 3nehB1 LYS 20 HD3 -0.06 0.03 0.10 -0.04 1.68 1.71 3nehB1 LYS 20 HE2 -0.06 -0.05 0.02 -0.04 2.99 2.86 3nehB1 LYS 20 HE3 -0.06 -0.07 0.02 -0.04 2.99 2.84 3nehB1 GLY 21 H -0.11 0.12 -0.28 -0.55 8.43 7.61 3nehB1 GLY 21 HA2 -0.11 0.01 0.25 -0.51 4.01 3.65 3nehB1 GLY 21 HA3 -0.09 0.17 0.51 -0.51 4.01 4.09 3nehB1 LYS 22 H -0.26 0.48 -0.29 -0.55 8.42 7.80 3nehB1 LYS 22 HA -0.15 0.13 0.53 -0.75 4.32 4.08 3nehB1 LYS 22 HB2 -0.23 -0.07 0.11 -0.04 1.87 1.63 3nehB1 LYS 22 HB3 -0.21 0.07 0.07 -0.04 1.79 1.67 3nehB1 LYS 22 HG2 -0.58 0.38 0.17 -0.04 1.46 1.39 3nehB1 LYS 22 HG3 -1.32 -0.12 -0.12 -0.04 1.46 -0.13 3nehB1 LYS 22 HD2 -0.22 0.05 0.04 -0.04 1.69 1.52 3nehB1 LYS 22 HD3 -0.36 -0.02 0.03 -0.04 1.68 1.28 3nehB1 LYS 22 HE2 -0.18 -0.07 -0.03 -0.04 2.99 2.67 3nehB1 LYS 22 HE3 -0.15 -0.00 0.02 -0.04 2.99 2.81 3nehB1 TYR 23 H -0.21 0.07 -0.20 -0.55 8.29 7.40 3nehB1 TYR 23 HA -0.02 0.15 0.99 -0.75 4.56 4.94 3nehB1 TYR 23 HB2 0.00 0.01 0.01 -0.04 3.06 3.04 3nehB1 TYR 23 HB3 0.01 -0.04 -0.07 -0.04 2.98 2.84 3nehB1 TYR 23 HD2 -0.00 0.03 -0.09 -0.04 7.15 7.05 3nehB1 TYR 23 HE2 -0.00 0.05 -0.06 -0.04 6.85 6.79 3nehB1 THR 24 H 0.08 0.15 0.14 -0.55 8.28 8.10 3nehB1 THR 24 HA 0.01 0.27 0.96 -0.75 4.39 4.88 3nehB1 THR 24 HB -0.00 0.17 0.07 -0.04 4.32 4.52 3nehB1 THR 24 HG23 0.02 -0.04 0.09 -0.04 1.22 1.25 3nehB1 PHE 25 H 0.16 0.32 0.15 -0.55 8.34 8.42 3nehB1 PHE 25 HA 0.04 0.07 0.34 -0.75 4.62 4.32 3nehB1 PHE 25 HB2 0.02 0.02 0.05 -0.04 3.15 3.20 3nehB1 PHE 25 HB3 0.01 0.23 0.11 -0.04 3.06 3.36 3nehB1 PHE 25 HD2 0.05 0.07 -0.01 -0.04 7.28 7.35 3nehB1 PHE 25 HE2 0.22 0.04 -0.12 -0.04 7.38 7.48 3nehB1 PHE 25 HZ 0.34 0.03 -0.22 -0.04 7.32 7.44 3nehB1 GLN 26 H 0.08 0.08 -0.30 -0.55 8.47 7.78 3nehB1 GLN 26 HA 0.08 0.06 0.48 -0.75 4.36 4.23 3nehB1 GLN 26 HB2 0.04 0.07 0.11 -0.04 2.15 2.33 3nehB1 GLN 26 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 3nehB1 GLN 26 HG2 0.04 0.04 -0.02 -0.04 2.40 2.42 3nehB1 GLN 26 HG3 0.06 -0.00 -0.27 -0.04 2.39 2.13 3nehB1 GLN 26 HE21 0.36 0.05 0.01 -0.04 6.97 7.34 3nehB1 GLN 26 HE22 0.13 -0.00 -0.02 -0.04 7.69 7.76 3nehB1 ASP 27 H -0.02 0.16 -0.13 -0.55 8.40 7.86 3nehB1 ASP 27 HA -0.11 0.04 0.60 -0.75 4.63 4.41 3nehB1 ASP 27 HB2 -0.06 0.02 0.12 -0.04 2.71 2.75 3nehB1 ASP 27 HB3 -0.02 0.09 -0.26 -0.04 2.70 2.47 3nehB1 ALA 28 H -0.04 0.42 0.16 -0.55 8.40 8.40 3nehB1 ALA 28 HA 0.00 0.04 0.49 -0.75 4.34 4.12 3nehB1 ALA 28 HB3 0.05 -0.03 0.14 -0.04 1.41 1.54 3nehB1 GLU 29 H -0.03 0.16 0.24 -0.55 8.60 8.42 3nehB1 GLU 29 HA -0.12 0.12 0.34 -0.75 4.29 3.88 3nehB1 GLU 29 HB2 -0.06 0.02 0.04 -0.04 2.09 2.05 3nehB1 GLU 29 HB3 -0.06 0.05 0.14 -0.04 1.99 2.08 3nehB1 GLU 29 HG2 -0.01 -0.09 0.02 -0.04 2.34 2.22 3nehB1 GLU 29 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 3nehB1 GLU 30 H -0.09 -0.01 -0.37 -0.55 8.60 7.58 3nehB1 GLU 30 HA -0.11 0.12 0.33 -0.75 4.29 3.87 3nehB1 GLU 30 HB2 -0.64 -0.04 -0.07 -0.04 2.09 1.30 3nehB1 GLU 30 HB3 -0.48 0.03 0.00 -0.04 1.99 1.50 3nehB1 GLU 30 HG2 0.14 0.05 -0.02 -0.04 2.34 2.47 3nehB1 GLU 30 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.29 3nehB1 LEU 31 H -0.16 0.42 -0.49 -0.55 8.37 7.60 3nehB1 LEU 31 HA -0.10 0.05 0.75 -0.75 4.35 4.30 3nehB1 LEU 31 HB2 -0.09 0.08 -0.02 -0.04 1.64 1.56 3nehB1 LEU 31 HB3 0.00 0.21 -0.06 -0.04 1.64 1.75 3nehB1 LEU 31 HG -0.19 -0.11 -0.18 -0.04 1.64 1.12 3nehB1 LEU 31 HD13 0.13 0.01 -0.14 -0.04 0.93 0.90 3nehB1 LEU 31 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 3nehB1 ASP 32 H -0.01 0.16 0.11 -0.55 8.40 8.12 3nehB1 ASP 32 HA -0.14 0.15 0.47 -0.75 4.63 4.36 3nehB1 ASP 32 HB2 0.10 -0.13 0.05 -0.04 2.71 2.69 3nehB1 ASP 32 HB3 -0.26 -0.06 0.07 -0.04 2.70 2.41 3nehB1 VAL 33 H 0.01 0.09 -0.26 -0.55 8.24 7.54 3nehB1 VAL 33 HA -0.07 0.10 0.82 -0.75 4.13 4.23 3nehB1 VAL 33 HB 0.15 -0.08 0.05 -0.04 2.12 2.19 3nehB1 VAL 33 HG13 0.22 0.03 -0.18 -0.04 0.97 1.00 3nehB1 VAL 33 HG23 0.07 -0.02 -0.13 -0.04 0.95 0.84 3nehB1 ASN 34 H -0.17 0.14 0.05 -0.55 8.53 8.01 3nehB1 ASN 34 HA -0.95 0.19 0.44 -0.75 4.76 3.68 3nehB1 ASN 34 HB2 -0.36 0.18 -0.05 -0.04 2.88 2.61 3nehB1 ASN 34 HB3 -0.22 0.09 -0.10 -0.04 2.79 2.52 3nehB1 ASN 34 HD21 -0.20 -0.03 -0.22 -0.04 7.03 6.53 3nehB1 ASN 34 HD22 -0.17 0.38 -0.28 -0.04 7.74 7.64 3nehB1 PHE 35 H -0.61 0.80 0.26 -0.55 8.34 8.23 3nehB1 PHE 35 HA -0.15 0.06 0.34 -0.75 4.62 4.11 3nehB1 PHE 35 HB2 -0.09 0.03 0.08 -0.04 3.15 3.13 3nehB1 PHE 35 HB3 -0.15 0.12 0.31 -0.04 3.06 3.30 3nehB1 PHE 35 HD2 0.04 0.00 -0.01 -0.04 7.28 7.27 3nehB1 PHE 35 HE2 0.03 0.04 -0.08 -0.04 7.38 7.33 3nehB1 PHE 35 HZ 0.03 0.11 -0.06 -0.04 7.32 7.35 3nehB1 GLU 36 H -0.12 0.51 0.14 -0.55 8.60 8.58 3nehB1 GLU 36 HA -0.37 0.10 0.46 -0.75 4.29 3.73 3nehB1 GLU 36 HB2 -0.13 -0.02 0.15 -0.04 2.09 2.05 3nehB1 GLU 36 HB3 -0.13 0.01 0.06 -0.04 1.99 1.90 3nehB1 GLU 36 HG2 -0.08 0.01 0.06 -0.04 2.34 2.29 3nehB1 GLU 36 HG3 0.01 0.17 0.15 -0.04 2.34 2.63 3nehB1 ARG 37 H -0.19 0.09 -0.32 -0.55 8.46 7.48 3nehB1 ARG 37 HA -0.10 0.09 0.48 -0.75 4.34 4.05 3nehB1 ARG 37 HB2 -0.17 -0.07 0.08 -0.04 1.90 1.70 3nehB1 ARG 37 HB3 -0.08 -0.16 0.03 -0.04 1.80 1.55 3nehB1 ARG 37 HG2 -0.34 -0.01 0.00 -0.04 1.67 1.28 3nehB1 ARG 37 HG3 -0.25 -0.00 -0.05 -0.04 1.67 1.33 3nehB1 ARG 37 HD2 -0.31 0.14 -0.09 -0.04 3.22 2.92 3nehB1 ARG 37 HD3 -0.44 -0.10 0.03 -0.04 3.22 2.67 3nehB1 LEU 38 H -0.11 0.54 -0.15 -0.55 8.37 8.10 3nehB1 LEU 38 HA 0.03 -0.02 0.43 -0.75 4.35 4.04 3nehB1 LEU 38 HB2 0.02 0.16 0.13 -0.04 1.64 1.90 3nehB1 LEU 38 HB3 0.09 0.05 -0.05 -0.04 1.64 1.69 3nehB1 LEU 38 HG 0.08 -0.07 -0.01 -0.04 1.64 1.60 3nehB1 LEU 38 HD13 0.44 -0.00 -0.19 -0.04 0.93 1.14 3nehB1 LEU 38 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.92 3nehB1 ILE 39 H -0.26 0.46 -0.14 -0.55 8.25 7.77 3nehB1 ILE 39 HA -0.10 0.11 0.51 -0.75 4.18 3.95 3nehB1 ILE 39 HB -0.26 0.14 0.20 -0.04 1.89 1.93 3nehB1 ILE 39 HG12 -0.83 0.18 0.08 -0.04 1.49 0.88 3nehB1 ILE 39 HG13 -0.60 -0.07 0.01 -0.04 1.21 0.51 3nehB1 ILE 39 HG23 -0.11 -0.00 -0.11 -0.04 0.93 0.66 3nehB1 ILE 39 HD13 -0.19 0.01 -0.03 -0.04 0.88 0.63 3nehB1 GLU 40 H -0.09 0.39 -0.13 -0.55 8.60 8.23 3nehB1 GLU 40 HA -0.02 0.05 0.41 -0.75 4.29 3.97 3nehB1 GLU 40 HB2 -0.04 0.01 0.15 -0.04 2.09 2.17 3nehB1 GLU 40 HB3 -0.01 0.02 0.22 -0.04 1.99 2.18 3nehB1 GLU 40 HG2 0.03 0.09 0.04 -0.04 2.34 2.46 3nehB1 GLU 40 HG3 0.00 -0.02 0.10 -0.04 2.34 2.39 3nehB1 ALA 41 H 0.02 0.33 -0.36 -0.55 8.40 7.84 3nehB1 ALA 41 HA 0.12 -0.09 0.51 -0.75 4.34 4.13 3nehB1 ALA 41 HB3 0.13 0.01 0.06 -0.04 1.41 1.57 3nehB1 LYS 42 H 0.01 0.38 -0.47 -0.55 8.42 7.79 3nehB1 LYS 42 HA 0.02 0.10 0.29 -0.75 4.32 3.97 3nehB1 LYS 42 HB2 0.03 0.20 0.16 -0.04 1.87 2.22 3nehB1 LYS 42 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 3nehB1 LYS 42 HG2 0.01 0.09 -0.04 -0.04 1.46 1.48 3nehB1 LYS 42 HG3 0.03 0.03 -0.37 -0.04 1.46 1.10 3nehB1 LYS 42 HD2 0.03 -0.05 -0.13 -0.04 1.69 1.50 3nehB1 LYS 42 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 3nehB1 LYS 42 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3nehB1 LYS 42 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 3nehB1 MET 43 H 0.03 0.33 -0.05 -0.55 8.47 8.23 3nehB1 MET 43 HA 0.00 -0.01 0.41 -0.75 4.52 4.17 3nehB1 MET 43 HB2 0.06 -0.07 0.06 -0.04 2.15 2.16 3nehB1 MET 43 HB3 0.08 0.00 -0.01 -0.04 2.03 2.07 3nehB1 MET 43 HG2 0.10 -0.10 -0.18 -0.04 2.63 2.41 3nehB1 MET 43 HG3 0.08 0.01 -0.32 -0.04 2.56 2.28 3nehB1 MET 43 HE3 0.09 -0.04 -0.05 -0.04 2.10 2.07 3nehB1 LEU 44 H 0.03 0.66 0.45 -0.55 8.37 8.96 3nehB1 LEU 44 HA 0.07 0.25 0.88 -0.75 4.35 4.80 3nehB1 LEU 44 HB2 0.05 -0.02 0.04 -0.04 1.64 1.68 3nehB1 LEU 44 HB3 0.05 0.03 -0.05 -0.04 1.64 1.63 3nehB1 LEU 44 HG 0.10 -0.04 -0.24 -0.04 1.64 1.42 3nehB1 LEU 44 HD13 0.08 0.02 0.05 -0.04 0.93 1.03 3nehB1 LEU 44 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.83 3nehB1 LEU 45 H 0.04 0.40 0.35 -0.55 8.37 8.61 3nehB1 LEU 45 HA 0.13 0.30 0.74 -0.75 4.35 4.77 3nehB1 LEU 45 HB2 0.13 0.12 -0.17 -0.04 1.64 1.67 3nehB1 LEU 45 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 3nehB1 LEU 45 HG 0.04 -0.07 -0.51 -0.04 1.64 1.06 3nehB1 LEU 45 HD13 0.18 0.02 -0.28 -0.04 0.93 0.81 3nehB1 LEU 45 HD23 0.15 0.00 -0.16 -0.04 0.89 0.84 3nehB1 GLN 46 H 0.18 0.64 0.21 -0.55 8.47 8.96 3nehB1 GLN 46 HA -0.01 0.23 1.07 -0.75 4.36 4.90 3nehB1 GLN 46 HB2 0.07 -0.02 -0.03 -0.04 2.15 2.14 3nehB1 GLN 46 HB3 0.25 0.04 0.09 -0.04 2.02 2.36 3nehB1 GLN 46 HG2 -0.50 -0.09 -0.14 -0.04 2.40 1.63 3nehB1 GLN 46 HG3 -0.77 0.06 -0.50 -0.04 2.39 1.14 3nehB1 GLN 46 HE21 -0.05 -0.22 -0.26 -0.04 6.97 6.40 3nehB1 GLN 46 HE22 -0.26 0.39 -0.08 -0.04 7.69 7.69 3nehB1 GLY 47 H -0.09 0.59 0.21 -0.55 8.43 8.60 3nehB1 GLY 47 HA2 0.08 0.20 0.75 -0.51 4.01 4.54 3nehB1 GLY 47 HA3 -0.04 0.14 0.16 -0.51 4.01 3.76 3nehB1 PHE 48 H 0.21 0.96 0.35 -0.55 8.34 9.30 3nehB1 PHE 48 HA -0.05 0.03 0.97 -0.75 4.62 4.81 3nehB1 PHE 48 HB2 -0.11 0.12 0.15 -0.04 3.15 3.27 3nehB1 PHE 48 HB3 0.00 -0.07 0.01 -0.04 3.06 2.96 3nehB1 PHE 48 HD2 0.13 0.03 -0.05 -0.04 7.28 7.35 3nehB1 PHE 48 HE2 0.17 0.03 -0.09 -0.04 7.38 7.44 3nehB1 PHE 48 HZ 0.28 0.01 -0.14 -0.04 7.32 7.43 3nehB1 ALA 49 H -0.22 0.46 0.26 -0.55 8.40 8.36 3nehB1 ALA 49 HA -0.03 0.13 0.48 -0.75 4.34 4.16 3nehB1 ALA 49 HB3 -0.29 -0.01 -0.07 -0.04 1.41 1.00 3nehB1 ILE 50 H 0.04 0.62 0.41 -0.55 8.25 8.76 3nehB1 ILE 50 HA 0.04 0.08 0.86 -0.75 4.18 4.40 3nehB1 ILE 50 HB 0.04 -0.06 0.33 -0.04 1.89 2.15 3nehB1 ILE 50 HG12 -0.06 -0.02 -0.01 -0.04 1.49 1.36 3nehB1 ILE 50 HG13 -0.05 0.11 0.06 -0.04 1.21 1.28 3nehB1 ILE 50 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3nehB1 ILE 50 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.74 3nehB1 PHE 51 H 0.14 0.24 0.09 -0.55 8.34 8.26 3nehB1 PHE 51 HA -0.06 0.21 0.86 -0.75 4.62 4.88 3nehB1 PHE 51 HB2 -0.08 0.03 -0.20 -0.04 3.15 2.87 3nehB1 PHE 51 HB3 -0.09 -0.06 -0.05 -0.04 3.06 2.82 3nehB1 PHE 51 HD2 -0.41 0.10 -0.06 -0.04 7.28 6.87 3nehB1 PHE 51 HE2 -1.23 -0.07 -0.08 -0.04 7.38 5.96 3nehB1 PHE 51 HZ -1.92 -0.10 -0.06 -0.04 7.32 5.20 3nehB1 LEU 52 H -0.84 0.25 0.11 -0.55 8.37 7.35 3nehB1 LEU 52 HA -0.25 0.16 0.97 -0.75 4.35 4.47 3nehB1 LEU 52 HB2 -0.29 -0.00 0.03 -0.04 1.64 1.34 3nehB1 LEU 52 HB3 -0.19 0.05 -0.03 -0.04 1.64 1.44 3nehB1 LEU 52 HG -0.13 -0.08 -0.29 -0.04 1.64 1.09 3nehB1 LEU 52 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 3nehB1 LEU 52 HD23 -0.08 0.06 -0.23 -0.04 0.89 0.59 3nehB1 ASP 53 H -0.06 0.16 0.13 -0.55 8.40 8.08 3nehB1 ASP 53 HA -0.25 0.05 0.41 -0.75 4.63 4.09 3nehB1 ASP 53 HB2 0.04 0.06 0.16 -0.04 2.71 2.93 3nehB1 ASP 53 HB3 0.00 -0.17 -0.02 -0.04 2.70 2.47 3nehB1 GLU 54 H -0.13 0.13 0.19 -0.55 8.60 8.24 3nehB1 GLU 54 HA -0.08 0.14 0.25 -0.75 4.29 3.84 3nehB1 GLU 54 HB2 0.15 0.01 0.12 -0.04 2.09 2.33 3nehB1 GLU 54 HB3 0.14 -0.04 0.15 -0.04 1.99 2.21 3nehB1 GLU 54 HG2 0.10 -0.09 0.07 -0.04 2.34 2.39 3nehB1 GLU 54 HG3 0.11 0.06 -0.18 -0.04 2.34 2.29 3nehB1 ASP 55 H -0.00 -0.08 -0.53 -0.55 8.40 7.24 3nehB1 ASP 55 HA 0.03 0.13 0.42 -0.75 4.63 4.46 3nehB1 ASP 55 HB2 0.03 0.03 0.02 -0.04 2.71 2.76 3nehB1 ASP 55 HB3 0.04 -0.04 0.00 -0.04 2.70 2.66 3nehB1 ILE 56 H -0.03 0.18 -0.24 -0.55 8.25 7.61 3nehB1 ILE 56 HA 0.02 0.03 0.38 -0.75 4.18 3.86 3nehB1 ILE 56 HB -0.05 0.08 -0.03 -0.04 1.89 1.85 3nehB1 ILE 56 HG12 -0.06 -0.06 0.05 -0.04 1.49 1.38 3nehB1 ILE 56 HG13 -0.07 -0.04 -0.00 -0.04 1.21 1.06 3nehB1 ILE 56 HG23 0.03 0.02 -0.27 -0.04 0.93 0.67 3nehB1 ILE 56 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 3nehB1 PRO 57 HA 0.02 0.12 0.39 -0.51 4.44 4.46 3nehB1 PRO 57 HB2 -0.03 -0.16 0.06 -0.04 2.28 2.10 3nehB1 PRO 57 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 3nehB1 PRO 57 HG2 0.20 0.03 0.09 -0.04 2.03 2.31 3nehB1 PRO 57 HG3 0.07 0.14 0.14 -0.04 2.03 2.33 3nehB1 PRO 57 HD2 0.17 0.02 0.17 -0.04 3.68 4.00 3nehB1 PRO 57 HD3 0.07 0.20 0.26 -0.04 3.65 4.14 3nehB1 VAL 58 H -0.00 0.20 0.19 -0.55 8.24 8.07 3nehB1 VAL 58 HA 0.01 0.10 0.47 -0.75 4.13 3.96 3nehB1 VAL 58 HB 0.00 0.03 0.19 -0.04 2.12 2.31 3nehB1 VAL 58 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 3nehB1 VAL 58 HG23 0.02 0.01 0.10 -0.04 0.95 1.03 3nehB1 GLU 59 H -0.12 0.05 -0.36 -0.55 8.60 7.63 3nehB1 GLU 59 HA -0.12 0.09 0.36 -0.75 4.29 3.86 3nehB1 GLU 59 HB2 -0.57 -0.02 0.01 -0.04 2.09 1.48 3nehB1 GLU 59 HB3 -0.60 0.04 -0.03 -0.04 1.99 1.36 3nehB1 GLU 59 HG2 -0.15 0.05 0.02 -0.04 2.34 2.21 3nehB1 GLU 59 HG3 -0.12 0.02 0.04 -0.04 2.34 2.24 3nehB1 HIS 60 H -0.05 0.57 -0.37 -0.55 8.41 8.01 3nehB1 HIS 60 HA 0.04 0.19 0.87 -0.75 4.63 4.98 3nehB1 HIS 60 HB2 -0.00 0.08 -0.03 -0.04 3.26 3.27 3nehB1 HIS 60 HB3 -0.00 -0.03 0.08 -0.04 3.20 3.21 3nehB1 HIS 60 HD2 0.00 0.02 -0.00 -0.04 6.97 6.95 3nehB1 HIS 60 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 3nehB1 LYS 61 H 0.07 0.32 -0.14 -0.55 8.42 8.12 3nehB1 LYS 61 HA 0.04 0.04 0.27 -0.75 4.32 3.92 3nehB1 LYS 61 HB2 0.09 0.09 0.06 -0.04 1.87 2.07 3nehB1 LYS 61 HB3 0.07 -0.07 -0.14 -0.04 1.79 1.61 3nehB1 LYS 61 HG2 -0.01 -0.02 -0.16 -0.04 1.46 1.22 3nehB1 LYS 61 HG3 0.03 0.23 -0.28 -0.04 1.46 1.39 3nehB1 LYS 61 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.58 3nehB1 LYS 61 HD3 0.02 -0.13 -0.21 -0.04 1.68 1.31 3nehB1 LYS 61 HE2 0.01 0.18 -0.16 -0.04 2.99 2.98 3nehB1 LYS 61 HE3 0.02 -0.12 -0.05 -0.04 2.99 2.80 3nehB1 TRP 62 H 0.27 0.19 -0.15 -0.55 7.97 7.74 3nehB1 TRP 62 HA 0.01 0.08 0.40 -0.75 4.62 4.36 3nehB1 TRP 62 HB2 0.01 0.24 0.15 -0.04 3.23 3.59 3nehB1 TRP 62 HB3 0.01 -0.04 0.08 -0.04 3.23 3.25 3nehB1 TRP 62 HD1 0.01 0.00 -0.08 -0.04 7.22 7.12 3nehB1 TRP 62 HE1 0.01 0.02 -0.05 -0.04 10.20 10.14 3nehB1 TRP 62 HE3 0.01 0.05 -0.13 -0.04 7.59 7.48 3nehB1 TRP 62 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.41 3nehB1 TRP 62 HZ3 0.01 0.00 -0.15 -0.04 7.13 6.95 3nehB1 TRP 62 HH2 0.01 0.09 -0.01 -0.04 7.19 7.23 3nehB1 LYS 63 H 0.12 0.14 -0.19 -0.55 8.42 7.94 3nehB1 LYS 63 HA -0.28 0.05 0.37 -0.75 4.32 3.70 3nehB1 LYS 63 HB2 -0.04 0.02 0.07 -0.04 1.87 1.87 3nehB1 LYS 63 HB3 0.06 0.01 0.11 -0.04 1.79 1.92 3nehB1 LYS 63 HG2 0.12 0.01 0.14 -0.04 1.46 1.68 3nehB1 LYS 63 HG3 -0.02 0.05 -0.12 -0.04 1.46 1.33 3nehB1 LYS 63 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 3nehB1 LYS 63 HD3 0.09 0.01 0.02 -0.04 1.68 1.76 3nehB1 LYS 63 HE2 -0.10 -0.05 0.02 -0.04 2.99 2.82 3nehB1 LYS 63 HE3 -0.14 0.01 -0.02 -0.04 2.99 2.80 3nehB1 LYS 64 H -0.03 0.52 -0.26 -0.55 8.42 8.09 3nehB1 LYS 64 HA -0.09 0.04 0.40 -0.75 4.32 3.91 3nehB1 LYS 64 HB2 -0.03 0.08 0.07 -0.04 1.87 1.95 3nehB1 LYS 64 HB3 -0.07 -0.06 0.00 -0.04 1.79 1.63 3nehB1 LYS 64 HG2 0.01 0.24 0.05 -0.04 1.46 1.71 3nehB1 LYS 64 HG3 -0.03 -0.07 -0.04 -0.04 1.46 1.29 3nehB1 LYS 64 HD2 -0.07 -0.02 -0.07 -0.04 1.69 1.48 3nehB1 LYS 64 HD3 -0.08 -0.00 -0.03 -0.04 1.68 1.53 3nehB1 LYS 64 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 3nehB1 LYS 64 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.87 3nehB1 ALA 65 H -0.13 0.57 -0.15 -0.55 8.40 8.14 3nehB1 ALA 65 HA -0.10 -0.01 0.51 -0.75 4.34 3.98 3nehB1 ALA 65 HB3 -0.09 0.02 0.06 -0.04 1.41 1.36 3nehB1 VAL 66 H -0.58 0.65 -0.03 -0.55 8.24 7.73 3nehB1 VAL 66 HA -0.40 0.03 0.47 -0.75 4.13 3.48 3nehB1 VAL 66 HB -0.49 0.10 0.15 -0.04 2.12 1.83 3nehB1 VAL 66 HG13 -0.23 -0.01 -0.09 -0.04 0.97 0.60 3nehB1 VAL 66 HG23 -1.37 0.04 0.02 -0.04 0.95 -0.41 3nehB1 GLU 67 H -0.20 0.55 -0.21 -0.55 8.60 8.19 3nehB1 GLU 67 HA -0.10 0.00 0.42 -0.75 4.29 3.86 3nehB1 GLU 67 HB2 -0.10 0.05 0.13 -0.04 2.09 2.12 3nehB1 GLU 67 HB3 -0.10 0.20 0.17 -0.04 1.99 2.23 3nehB1 GLU 67 HG2 -0.05 -0.04 -0.15 -0.04 2.34 2.05 3nehB1 GLU 67 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.25 3nehB1 GLN 68 H -0.11 0.38 -0.32 -0.55 8.47 7.88 3nehB1 GLN 68 HA -0.03 -0.00 0.42 -0.75 4.36 4.00 3nehB1 GLN 68 HB2 -0.06 0.18 0.19 -0.04 2.15 2.42 3nehB1 GLN 68 HB3 -0.01 -0.08 0.01 -0.04 2.02 1.90 3nehB1 GLN 68 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 3nehB1 GLN 68 HG3 -0.05 0.22 0.07 -0.04 2.39 2.60 3nehB1 GLN 68 HE21 0.14 0.49 0.16 -0.04 6.97 7.72 3nehB1 GLN 68 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 3nehB1 VAL 69 H -0.12 0.48 -0.09 -0.55 8.24 7.96 3nehB1 VAL 69 HA -0.08 0.01 0.49 -0.75 4.13 3.79 3nehB1 VAL 69 HB -0.13 0.15 0.18 -0.04 2.12 2.28 3nehB1 VAL 69 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.79 3nehB1 VAL 69 HG23 -0.12 0.04 0.03 -0.04 0.95 0.85 3nehB1 ASN 70 H -0.09 0.59 -0.16 -0.55 8.53 8.32 3nehB1 ASN 70 HA -0.06 0.03 0.46 -0.75 4.76 4.44 3nehB1 ASN 70 HB2 -0.08 0.10 0.16 -0.04 2.88 3.02 3nehB1 ASN 70 HB3 -0.08 -0.04 0.03 -0.04 2.79 2.65 3nehB1 ASN 70 HD21 -0.09 -0.04 -0.07 -0.04 7.03 6.79 3nehB1 ASN 70 HD22 -0.09 -0.03 -0.07 -0.04 7.74 7.51 3nehB1 ILE 71 H -0.04 0.65 -0.04 -0.55 8.25 8.27 3nehB1 ILE 71 HA 0.02 0.02 0.48 -0.75 4.18 3.94 3nehB1 ILE 71 HB 0.01 0.13 0.19 -0.04 1.89 2.17 3nehB1 ILE 71 HG12 0.10 -0.04 0.01 -0.04 1.49 1.52 3nehB1 ILE 71 HG13 0.01 0.17 0.06 -0.04 1.21 1.41 3nehB1 ILE 71 HG23 0.06 -0.03 -0.16 -0.04 0.93 0.76 3nehB1 ILE 71 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.73 3nehB1 PHE 72 H 0.05 0.65 -0.15 -0.55 8.34 8.33 3nehB1 PHE 72 HA -0.36 -0.09 0.44 -0.75 4.62 3.86 3nehB1 PHE 72 HB2 -0.23 -0.03 0.11 -0.04 3.15 2.96 3nehB1 PHE 72 HB3 -0.22 0.27 0.22 -0.04 3.06 3.30 3nehB1 PHE 72 HD2 -0.53 0.00 -0.09 -0.04 7.28 6.62 3nehB1 PHE 72 HE2 -1.11 0.02 -0.14 -0.04 7.38 6.11 3nehB1 PHE 72 HZ -0.34 0.12 -0.34 -0.04 7.32 6.72 3nehB1 LYS 73 H -0.03 0.54 -0.11 -0.55 8.42 8.26 3nehB1 LYS 73 HA -0.29 0.01 0.36 -0.75 4.32 3.65 3nehB1 LYS 73 HB2 -0.07 0.04 0.13 -0.04 1.87 1.94 3nehB1 LYS 73 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 3nehB1 LYS 73 HG2 0.07 -0.04 0.01 -0.04 1.46 1.45 3nehB1 LYS 73 HG3 0.06 0.19 0.06 -0.04 1.46 1.72 3nehB1 LYS 73 HD2 0.05 -0.02 0.01 -0.04 1.69 1.70 3nehB1 LYS 73 HD3 0.07 0.05 0.01 -0.04 1.68 1.77 3nehB1 LYS 73 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 3nehB1 LYS 73 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 3nehB1 GLN 74 H -0.22 0.46 -0.17 -0.55 8.47 7.99 3nehB1 GLN 74 HA -0.23 0.14 0.61 -0.75 4.36 4.12 3nehB1 GLN 74 HB2 -0.58 0.01 0.10 -0.04 2.15 1.63 3nehB1 GLN 74 HB3 -0.57 -0.07 0.03 -0.04 2.02 1.37 3nehB1 GLN 74 HG2 -0.19 -0.03 -0.02 -0.04 2.40 2.12 3nehB1 GLN 74 HG3 -0.18 0.11 0.05 -0.04 2.39 2.34 3nehB1 GLN 74 HE21 -0.09 -0.05 -0.05 -0.04 6.97 6.74 3nehB1 GLN 74 HE22 -0.10 -0.01 -0.02 -0.04 7.69 7.52 3nehB1 HIS 75 H -0.25 0.51 0.02 -0.55 8.41 8.14 3nehB1 HIS 75 HA -0.11 0.22 0.98 -0.75 4.63 4.96 3nehB1 HIS 75 HB2 -0.14 0.12 0.08 -0.04 3.26 3.28 3nehB1 HIS 75 HB3 -0.06 -0.18 0.08 -0.04 3.20 3.00 3nehB1 HIS 75 HD2 -0.04 0.03 -0.02 -0.04 6.97 6.90 3nehB1 HIS 75 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.61 3nehB1 VAL 76 H -0.43 0.32 0.14 -0.55 8.24 7.72 3nehB1 VAL 76 HA -0.86 0.04 0.83 -0.75 4.13 3.38 3nehB1 VAL 76 HB -1.15 0.24 0.24 -0.04 2.12 1.41 3nehB1 VAL 76 HG13 -1.14 -0.03 -0.16 -0.04 0.97 -0.40 3nehB1 VAL 76 HG23 -0.91 -0.03 -0.09 -0.04 0.95 -0.11 3nehB1 LEU 77 H -0.62 0.49 0.10 -0.55 8.37 7.80 3nehB1 LEU 77 HA -0.48 -0.01 0.24 -0.75 4.35 3.34 3nehB1 LEU 77 HB2 -0.52 0.12 0.20 -0.04 1.64 1.39 3nehB1 LEU 77 HB3 -0.19 0.08 -0.04 -0.04 1.64 1.45 3nehB1 LEU 77 HG -0.52 -0.03 0.02 -0.04 1.64 1.07 3nehB1 LEU 77 HD13 -0.81 -0.01 -0.17 -0.04 0.93 -0.11 3nehB1 LEU 77 HD23 -0.32 -0.00 -0.02 -0.04 0.89 0.51 3nehB1 HIS 78 H -0.37 0.45 0.18 -0.55 8.41 8.12 3nehB1 HIS 78 HA -0.07 0.14 0.28 -0.75 4.63 4.23 3nehB1 HIS 78 HB2 -0.13 0.27 0.02 -0.04 3.26 3.39 3nehB1 HIS 78 HB3 -0.08 -0.10 0.14 -0.04 3.20 3.13 3nehB1 HIS 78 HD2 -0.03 0.01 0.02 -0.04 6.97 6.93 3nehB1 HIS 78 HE1 -0.08 -0.00 -0.01 -0.04 7.75 7.61 3nehB1 LYS 79 H -0.16 0.31 -0.54 -0.55 8.42 7.47 3nehB1 LYS 79 HA -0.28 0.02 0.38 -0.75 4.32 3.69 3nehB1 LYS 79 HB2 -0.17 0.16 0.12 -0.04 1.87 1.94 3nehB1 LYS 79 HB3 -1.21 -0.09 -0.04 -0.04 1.79 0.42 3nehB1 LYS 79 HG2 -0.09 0.17 -0.14 -0.04 1.46 1.35 3nehB1 LYS 79 HG3 0.25 -0.03 0.03 -0.04 1.46 1.68 3nehB1 LYS 79 HD2 -0.41 -0.09 0.01 -0.04 1.69 1.17 3nehB1 LYS 79 HD3 -0.30 -0.05 0.07 -0.04 1.68 1.36 3nehB1 LYS 79 HE2 0.21 -0.12 -0.06 -0.04 2.99 2.97 3nehB1 LYS 79 HE3 0.01 -0.13 0.04 -0.04 2.99 2.87 3nehB1 GLY 80 H -0.39 0.14 0.21 -0.55 8.43 7.84 3nehB1 GLY 80 HA2 -0.05 0.02 0.36 -0.51 4.01 3.84 3nehB1 GLY 80 HA3 0.04 0.04 0.39 -0.51 4.01 3.97 3nehB1 GLY 81 H -0.05 0.54 -0.42 -0.55 8.43 7.94 3nehB1 GLY 81 HA2 0.05 0.04 0.25 -0.51 4.01 3.84 3nehB1 GLY 81 HA3 0.04 -0.01 0.43 -0.51 4.01 3.97 3nehB1 ILE 82 H 0.05 0.55 -0.49 -0.55 8.25 7.81 3nehB1 ILE 82 HA 0.10 0.16 0.50 -0.75 4.18 4.19 3nehB1 ILE 82 HB 0.38 -0.06 0.01 -0.04 1.89 2.18 3nehB1 ILE 82 HG12 0.11 0.03 -0.04 -0.04 1.49 1.55 3nehB1 ILE 82 HG13 0.17 0.46 -0.03 -0.04 1.21 1.77 3nehB1 ILE 82 HG23 0.15 0.03 -0.01 -0.04 0.93 1.05 3nehB1 ILE 82 HD13 0.18 -0.04 0.02 -0.04 0.88 0.99 3nehB1 ILE 83 H 0.04 0.28 -0.02 -0.55 8.25 8.01 3nehB1 ILE 83 HA 0.12 0.32 0.62 -0.75 4.18 4.49 3nehB1 ILE 83 HB -0.09 -0.20 0.16 -0.04 1.89 1.71 3nehB1 ILE 83 HG12 0.19 -0.01 0.02 -0.04 1.49 1.66 3nehB1 ILE 83 HG13 0.25 -0.01 -0.03 -0.04 1.21 1.38 3nehB1 ILE 83 HG23 -0.08 0.01 -0.28 -0.04 0.93 0.54 3nehB1 ILE 83 HD13 0.32 0.00 -0.15 -0.04 0.88 1.01 3nehB1 HIS 84 H 0.14 0.77 0.34 -0.55 8.41 9.12 3nehB1 HIS 84 HA -0.11 0.07 0.82 -0.75 4.63 4.66 3nehB1 HIS 84 HB2 0.01 0.08 -0.12 -0.04 3.26 3.20 3nehB1 HIS 84 HB3 0.04 0.01 -0.02 -0.04 3.20 3.19 3nehB1 HIS 84 HD2 0.04 -0.04 -0.32 -0.04 6.97 6.61 3nehB1 HIS 84 HE1 0.02 -0.04 0.00 -0.04 7.75 7.68 3nehB1 HIS 85 H -0.37 0.13 0.13 -0.55 8.41 7.76 3nehB1 HIS 85 HA -0.02 0.17 0.60 -0.75 4.63 4.62 3nehB1 HIS 85 HB2 -0.19 -0.05 0.11 -0.04 3.26 3.09 3nehB1 HIS 85 HB3 -0.20 -0.03 0.17 -0.04 3.20 3.09 3nehB1 HIS 85 HD2 0.11 0.32 0.05 -0.04 6.97 7.41 3nehB1 HIS 85 HE1 0.02 0.22 0.09 -0.04 7.75 8.03 3nehB1 VAL 86 H 0.24 0.46 0.36 -0.55 8.24 8.76 3nehB1 VAL 86 HA 0.04 0.02 0.73 -0.75 4.13 4.16 3nehB1 VAL 86 HB 0.14 -0.01 -0.01 -0.04 2.12 2.20 3nehB1 VAL 86 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.75 3nehB1 VAL 86 HG23 0.19 0.02 -0.10 -0.04 0.95 1.02 3nehB1 LYS 87 H -0.19 0.07 0.20 -0.55 8.42 7.94 3nehB1 LYS 87 HA -0.34 0.27 0.94 -0.75 4.32 4.43 3nehB1 LYS 87 HB2 -0.27 -0.07 0.07 -0.04 1.87 1.57 3nehB1 LYS 87 HB3 -0.27 0.05 0.01 -0.04 1.79 1.54 3nehB1 LYS 87 HG2 -1.09 0.08 -0.05 -0.04 1.46 0.36 3nehB1 LYS 87 HG3 -1.02 -0.01 -0.20 -0.04 1.46 0.20 3nehB1 LYS 87 HD2 -0.26 -0.05 -0.02 -0.04 1.69 1.32 3nehB1 LYS 87 HD3 -0.22 -0.05 -0.01 -0.04 1.68 1.36 3nehB1 LYS 87 HE2 -0.15 0.02 -0.10 -0.04 2.99 2.73 3nehB1 LYS 87 HE3 -0.12 0.21 -0.31 -0.04 2.99 2.73 3nehB1 LYS 88 H -0.17 0.03 0.22 -0.55 8.42 7.95 3nehB1 LYS 88 HA -0.39 0.34 0.79 -0.75 4.32 4.30 3nehB1 LYS 88 HB2 -0.06 -0.18 0.06 -0.04 1.87 1.64 3nehB1 LYS 88 HB3 -0.10 0.07 0.15 -0.04 1.79 1.87 3nehB1 LYS 88 HG2 -0.14 0.23 -0.16 -0.04 1.46 1.35 3nehB1 LYS 88 HG3 -0.13 -0.12 -0.23 -0.04 1.46 0.93 3nehB1 LYS 88 HD2 -0.05 0.03 0.00 -0.04 1.69 1.63 3nehB1 LYS 88 HD3 -0.06 0.05 -0.03 -0.04 1.68 1.60 3nehB1 LYS 88 HE2 -0.02 -0.12 -0.01 -0.04 2.99 2.79 3nehB1 LYS 88 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 3nehB1 TRP 89 H -0.25 0.33 0.16 -0.55 7.97 7.67 3nehB1 TRP 89 HA 0.05 0.09 0.36 -0.75 4.62 4.36 3nehB1 TRP 89 HB2 -0.06 0.04 0.11 -0.04 3.23 3.29 3nehB1 TRP 89 HB3 -0.02 0.03 0.09 -0.04 3.23 3.29 3nehB1 TRP 89 HD1 -0.19 0.04 0.14 -0.04 7.22 7.16 3nehB1 TRP 89 HE1 -0.33 0.53 0.27 -0.04 10.20 10.63 3nehB1 TRP 89 HE3 0.15 -0.09 -0.01 -0.04 7.59 7.60 3nehB1 TRP 89 HZ2 0.07 0.11 0.15 -0.04 7.44 7.73 3nehB1 TRP 89 HZ3 0.43 -0.06 -0.10 -0.04 7.13 7.36 3nehB1 TRP 89 HH2 0.53 -0.08 -0.07 -0.04 7.19 7.53 3nehB1 CYS 90 H 0.10 0.09 -0.29 -0.55 8.50 7.84 3nehB1 CYS 90 HA 0.11 0.13 0.50 -0.75 4.58 4.57 3nehB1 CYS 90 HB2 0.05 0.04 0.04 -0.04 2.97 3.06 3nehB1 CYS 90 HB3 0.06 0.05 0.06 -0.04 2.97 3.10 3nehB1 ASP 91 H 0.05 0.28 -0.24 -0.55 8.40 7.94 3nehB1 ASP 91 HA 0.08 0.08 0.40 -0.75 4.63 4.44 3nehB1 ASP 91 HB2 0.04 0.15 0.19 -0.04 2.71 3.04 3nehB1 ASP 91 HB3 0.14 0.08 0.05 -0.04 2.70 2.94 3nehB1 LEU 92 H 0.18 0.24 -0.44 -0.55 8.37 7.79 3nehB1 LEU 92 HA 0.17 0.10 0.46 -0.75 4.35 4.32 3nehB1 LEU 92 HB2 0.32 -0.07 0.01 -0.04 1.64 1.86 3nehB1 LEU 92 HB3 0.36 0.18 0.13 -0.04 1.64 2.27 3nehB1 LEU 92 HG 0.23 0.04 -0.25 -0.04 1.64 1.62 3nehB1 LEU 92 HD13 0.20 -0.02 -0.03 -0.04 0.93 1.04 3nehB1 LEU 92 HD23 0.49 -0.01 -0.09 -0.04 0.89 1.25 3nehB1 GLU 93 H 0.15 0.31 -0.01 -0.55 8.60 8.50 3nehB1 GLU 93 HA 0.09 0.07 0.48 -0.75 4.29 4.18 3nehB1 GLU 93 HB2 0.08 0.01 0.09 -0.04 2.09 2.22 3nehB1 GLU 93 HB3 0.06 -0.03 0.08 -0.04 1.99 2.06 3nehB1 GLU 93 HG2 0.10 0.00 0.04 -0.04 2.34 2.44 3nehB1 GLU 93 HG3 0.15 0.29 0.12 -0.04 2.34 2.86 3nehB1 ASN 94 H 0.07 0.30 -0.48 -0.55 8.53 7.88 3nehB1 ASN 94 HA 0.03 0.17 0.82 -0.75 4.76 5.02 3nehB1 ASN 94 HB2 0.03 0.02 0.04 -0.04 2.88 2.93 3nehB1 ASN 94 HB3 0.02 -0.08 0.13 -0.04 2.79 2.81 3nehB1 ASN 94 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.91 3nehB1 ASN 94 HD22 0.03 -0.05 -0.05 -0.04 7.74 7.63 3nehB1 LEU 95 H 0.05 0.28 -0.50 -0.55 8.37 7.65 3nehB1 LEU 95 HA -0.06 0.03 0.45 -0.75 4.35 4.01 3nehB1 LEU 95 HB2 0.08 0.04 0.19 -0.04 1.64 1.90 3nehB1 LEU 95 HB3 0.05 -0.01 0.06 -0.04 1.64 1.70 3nehB1 LEU 95 HG 0.00 0.15 -0.13 -0.04 1.64 1.62 3nehB1 LEU 95 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 3nehB1 LEU 95 HD23 0.09 -0.05 -0.08 -0.04 0.89 0.81 3nehB1 PRO 96 HA -0.01 0.04 0.53 -0.51 4.44 4.49 3nehB1 PRO 96 HB2 -0.03 -0.07 0.04 -0.04 2.28 2.18 3nehB1 PRO 96 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.06 3nehB1 PRO 96 HG2 -0.11 0.01 0.09 -0.04 2.03 1.98 3nehB1 PRO 96 HG3 -0.06 0.07 0.12 -0.04 2.03 2.11 3nehB1 PRO 96 HD2 -0.19 0.05 0.21 -0.04 3.68 3.70 3nehB1 PRO 96 HD3 -0.14 0.30 0.31 -0.04 3.65 4.07 3nehB1 GLU 97 H 0.01 0.10 0.18 -0.55 8.60 8.34 3nehB1 GLU 97 HA 0.02 0.16 0.29 -0.75 4.29 4.02 3nehB1 GLU 97 HB2 0.02 -0.07 0.15 -0.04 2.09 2.14 3nehB1 GLU 97 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 3nehB1 GLU 97 HG2 0.02 0.05 0.08 -0.04 2.34 2.45 3nehB1 GLU 97 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 3nehB1 ASP 98 H 0.01 -0.03 -0.45 -0.55 8.40 7.39 3nehB1 ASP 98 HA 0.03 0.13 0.50 -0.75 4.63 4.54 3nehB1 ASP 98 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 3nehB1 ASP 98 HB3 0.02 -0.08 0.02 -0.04 2.70 2.63 3nehB1 LYS 99 H 0.02 0.51 -0.28 -0.55 8.42 8.13 3nehB1 LYS 99 HA 0.07 0.17 0.87 -0.75 4.32 4.68 3nehB1 LYS 99 HB2 -0.01 0.09 0.05 -0.04 1.87 1.96 3nehB1 LYS 99 HB3 0.06 0.01 0.03 -0.04 1.79 1.85 3nehB1 LYS 99 HG2 -0.01 -0.18 -0.11 -0.04 1.46 1.12 3nehB1 LYS 99 HG3 -0.10 -0.06 -0.01 -0.04 1.46 1.25 3nehB1 LYS 99 HD2 0.08 0.12 -0.01 -0.04 1.69 1.84 3nehB1 LYS 99 HD3 0.06 0.04 -0.05 -0.04 1.68 1.69 3nehB1 LYS 99 HE2 0.02 -0.12 -0.02 -0.04 2.99 2.83 3nehB1 LYS 99 HE3 0.07 0.30 0.08 -0.04 2.99 3.40 3nehB1 ILE 100 H 0.12 0.52 0.17 -0.55 8.25 8.52 3nehB1 ILE 100 HA 0.11 0.32 0.85 -0.75 4.18 4.70 3nehB1 ILE 100 HB 0.18 -0.15 -0.03 -0.04 1.89 1.84 3nehB1 ILE 100 HG12 0.08 0.40 -0.07 -0.04 1.49 1.85 3nehB1 ILE 100 HG13 0.10 -0.00 -0.31 -0.04 1.21 0.95 3nehB1 ILE 100 HG23 0.16 -0.01 -0.31 -0.04 0.93 0.73 3nehB1 ILE 100 HD13 0.07 -0.07 -0.20 -0.04 0.88 0.65 3nehB1 GLY 101 H 0.13 0.74 0.16 -0.55 8.43 8.91 3nehB1 GLY 101 HA2 0.19 0.21 0.66 -0.51 4.01 4.56 3nehB1 GLY 101 HA3 0.17 0.05 0.40 -0.51 4.01 4.12 3nehB1 ALA 102 H 0.20 0.51 0.38 -0.55 8.40 8.95 3nehB1 ALA 102 HA 0.39 0.20 0.89 -0.75 4.34 5.06 3nehB1 ALA 102 HB3 0.17 -0.02 -0.08 -0.04 1.41 1.43 3nehB1 MET 103 H 0.33 0.55 0.32 -0.55 8.47 9.11 3nehB1 MET 103 HA 0.20 0.31 1.00 -0.75 4.52 5.28 3nehB1 MET 103 HB2 0.02 0.13 0.13 -0.04 2.15 2.39 3nehB1 MET 103 HB3 0.11 0.02 -0.04 -0.04 2.03 2.09 3nehB1 MET 103 HG2 0.15 -0.02 -0.20 -0.04 2.63 2.52 3nehB1 MET 103 HG3 0.11 -0.15 -0.22 -0.04 2.56 2.26 3nehB1 MET 103 HE3 0.12 -0.01 -0.17 -0.04 2.10 1.99 3nehB1 LEU 104 H -0.07 0.37 0.18 -0.55 8.37 8.30 3nehB1 LEU 104 HA -0.22 0.23 0.89 -0.75 4.35 4.50 3nehB1 LEU 104 HB2 -0.16 0.08 -0.09 -0.04 1.64 1.44 3nehB1 LEU 104 HB3 -0.19 -0.02 -0.03 -0.04 1.64 1.35 3nehB1 LEU 104 HG -1.26 -0.02 -0.10 -0.04 1.64 0.21 3nehB1 LEU 104 HD13 -0.28 0.03 -0.06 -0.04 0.93 0.58 3nehB1 LEU 104 HD23 -0.78 -0.00 -0.01 -0.04 0.89 0.06 3nehB1 THR 105 H -0.03 0.54 0.26 -0.55 8.28 8.50 3nehB1 THR 105 HA 0.06 0.14 0.89 -0.75 4.39 4.73 3nehB1 THR 105 HB 0.12 0.06 0.06 -0.04 4.32 4.52 3nehB1 THR 105 HG23 0.09 0.03 -0.27 -0.04 1.22 1.03 3nehB1 LEU 106 H 0.11 0.64 0.35 -0.55 8.37 8.92 3nehB1 LEU 106 HA 0.08 0.11 1.09 -0.75 4.35 4.88 3nehB1 LEU 106 HB2 0.08 0.03 -0.06 -0.04 1.64 1.64 3nehB1 LEU 106 HB3 0.10 -0.04 0.17 -0.04 1.64 1.82 3nehB1 LEU 106 HG 0.11 0.11 -0.36 -0.04 1.64 1.46 3nehB1 LEU 106 HD13 0.10 0.00 0.00 -0.04 0.93 0.99 3nehB1 LEU 106 HD23 0.10 -0.03 -0.13 -0.04 0.89 0.79 3nehB1 GLU 107 H 0.15 0.64 0.23 -0.55 8.60 9.07 3nehB1 GLU 107 HA 0.22 0.09 0.74 -0.75 4.29 4.59 3nehB1 GLU 107 HB2 0.26 -0.07 -0.09 -0.04 2.09 2.15 3nehB1 GLU 107 HB3 0.30 0.06 0.15 -0.04 1.99 2.46 3nehB1 GLU 107 HG2 0.24 -0.08 -0.03 -0.04 2.34 2.43 3nehB1 GLU 107 HG3 0.26 0.09 -0.07 -0.04 2.34 2.57 3nehB1 GLY 108 H 0.16 0.46 -0.02 -0.55 8.43 8.49 3nehB1 GLY 108 HA2 0.15 0.06 -0.31 -0.51 4.01 3.40 3nehB1 GLY 108 HA3 0.20 -0.05 0.48 -0.51 4.01 4.13 3nehB1 ILE 109 H 0.10 0.50 0.14 -0.55 8.25 8.44 3nehB1 ILE 109 HA 0.10 0.21 0.53 -0.75 4.18 4.27 3nehB1 ILE 109 HB 0.04 -0.04 0.11 -0.04 1.89 1.96 3nehB1 ILE 109 HG12 -0.05 -0.03 -0.00 -0.04 1.49 1.37 3nehB1 ILE 109 HG13 0.05 0.38 0.21 -0.04 1.21 1.82 3nehB1 ILE 109 HG23 0.01 0.03 -0.08 -0.04 0.93 0.86 3nehB1 ILE 109 HD13 0.13 -0.05 -0.20 -0.04 0.88 0.72 3nehB1 GLU 110 H 0.11 0.09 -0.43 -0.55 8.60 7.81 3nehB1 GLU 110 HA 0.10 -0.03 0.38 -0.75 4.29 3.97 3nehB1 GLU 110 HB2 0.05 0.09 0.01 -0.04 2.09 2.20 3nehB1 GLU 110 HB3 0.04 0.04 -0.08 -0.04 1.99 1.95 3nehB1 GLU 110 HG2 0.07 0.08 0.02 -0.04 2.34 2.47 3nehB1 GLU 110 HG3 0.09 -0.04 0.08 -0.04 2.34 2.42 3nehB1 PRO 111 HA 0.17 -0.01 0.19 -0.51 4.44 4.27 3nehB1 PRO 111 HB2 0.35 0.06 -0.15 -0.04 2.28 2.50 3nehB1 PRO 111 HB3 0.24 0.07 -0.14 -0.04 2.02 2.15 3nehB1 PRO 111 HG2 0.09 0.09 -0.08 -0.04 2.03 2.09 3nehB1 PRO 111 HG3 0.04 -0.00 -0.08 -0.04 2.03 1.94 3nehB1 PRO 111 HD2 0.12 0.20 -0.22 -0.04 3.68 3.73 3nehB1 PRO 111 HD3 0.06 0.04 -0.08 -0.04 3.65 3.63 3nehB1 ILE 112 H 0.12 0.55 -0.38 -0.55 8.25 7.99 3nehB1 ILE 112 HA -0.17 0.11 0.49 -0.75 4.18 3.86 3nehB1 ILE 112 HB -0.07 0.01 0.05 -0.04 1.89 1.84 3nehB1 ILE 112 HG12 0.11 0.37 0.02 -0.04 1.49 1.95 3nehB1 ILE 112 HG13 0.18 0.07 -0.48 -0.04 1.21 0.94 3nehB1 ILE 112 HG23 0.08 0.00 -0.19 -0.04 0.93 0.78 3nehB1 ILE 112 HD13 0.04 -0.04 -0.15 -0.04 0.88 0.69 3nehB1 GLY 113 H 0.07 0.41 -0.28 -0.55 8.43 8.08 3nehB1 GLY 113 HA2 0.04 0.05 0.32 -0.51 4.01 3.90 3nehB1 GLY 113 HA3 -0.02 0.00 0.52 -0.51 4.01 4.00 3nehB1 ARG 114 H -0.08 0.14 0.19 -0.55 8.46 8.16 3nehB1 ARG 114 HA -0.38 0.19 0.83 -0.75 4.34 4.23 3nehB1 ARG 114 HB2 -0.16 0.01 0.13 -0.04 1.90 1.84 3nehB1 ARG 114 HB3 -0.33 0.00 0.21 -0.04 1.80 1.65 3nehB1 ARG 114 HG2 -0.37 0.01 0.01 -0.04 1.67 1.29 3nehB1 ARG 114 HG3 -0.14 -0.04 -0.07 -0.04 1.67 1.39 3nehB1 ARG 114 HD2 -0.22 0.00 0.04 -0.04 3.22 3.00 3nehB1 ARG 114 HD3 -0.12 0.00 0.01 -0.04 3.22 3.07 3nehB1 ASP 115 H -0.03 0.67 -0.24 -0.55 8.40 8.24 3nehB1 ASP 115 HA -0.06 0.13 0.71 -0.75 4.63 4.66 3nehB1 ASP 115 HB2 -0.14 0.01 0.08 -0.04 2.71 2.62 3nehB1 ASP 115 HB3 -0.22 0.15 0.27 -0.04 2.70 2.87 3nehB1 LEU 116 H 0.08 0.32 0.20 -0.55 8.37 8.42 3nehB1 LEU 116 HA 0.12 0.08 0.30 -0.75 4.35 4.10 3nehB1 LEU 116 HB2 0.14 0.03 0.15 -0.04 1.64 1.93 3nehB1 LEU 116 HB3 0.07 0.05 -0.06 -0.04 1.64 1.65 3nehB1 LEU 116 HG 0.30 0.01 -0.01 -0.04 1.64 1.89 3nehB1 LEU 116 HD13 0.08 0.03 -0.05 -0.04 0.93 0.95 3nehB1 LEU 116 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 3nehB1 ASP 117 H -0.03 0.07 -0.33 -0.55 8.40 7.56 3nehB1 ASP 117 HA -0.01 0.12 0.44 -0.75 4.63 4.42 3nehB1 ASP 117 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 3nehB1 ASP 117 HB3 -0.08 -0.01 -0.01 -0.04 2.70 2.56 3nehB1 LYS 118 H -0.19 0.31 -0.20 -0.55 8.42 7.79 3nehB1 LYS 118 HA -0.34 0.08 0.53 -0.75 4.32 3.84 3nehB1 LYS 118 HB2 -0.44 0.22 0.19 -0.04 1.87 1.80 3nehB1 LYS 118 HB3 -1.19 -0.01 -0.01 -0.04 1.79 0.54 3nehB1 LYS 118 HG2 -1.31 0.00 0.03 -0.04 1.46 0.14 3nehB1 LYS 118 HG3 -0.57 -0.08 0.05 -0.04 1.46 0.82 3nehB1 LYS 118 HD2 -0.65 0.12 0.08 -0.04 1.69 1.20 3nehB1 LYS 118 HD3 -2.11 0.03 0.04 -0.04 1.68 -0.40 3nehB1 LYS 118 HE2 -0.67 -0.01 0.01 -0.04 2.99 2.28 3nehB1 LYS 118 HE3 -1.10 -0.01 -0.00 -0.04 2.99 1.84 3nehB1 LEU 119 H -0.05 0.24 -0.25 -0.55 8.37 7.76 3nehB1 LEU 119 HA 0.07 0.04 0.50 -0.75 4.35 4.20 3nehB1 LEU 119 HB2 0.01 -0.05 0.05 -0.04 1.64 1.60 3nehB1 LEU 119 HB3 0.01 0.19 0.13 -0.04 1.64 1.92 3nehB1 LEU 119 HG 0.02 0.05 -0.23 -0.04 1.64 1.44 3nehB1 LEU 119 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 3nehB1 LEU 119 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 3nehB1 THR 120 H 0.01 0.39 -0.10 -0.55 8.28 8.03 3nehB1 THR 120 HA 0.03 0.06 0.35 -0.75 4.39 4.07 3nehB1 THR 120 HB 0.01 0.08 0.14 -0.04 4.32 4.51 3nehB1 THR 120 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 3nehB1 GLN 121 H 0.05 0.44 -0.30 -0.55 8.47 8.12 3nehB1 GLN 121 HA 0.08 0.04 0.42 -0.75 4.36 4.14 3nehB1 GLN 121 HB2 0.25 0.12 0.15 -0.04 2.15 2.62 3nehB1 GLN 121 HB3 0.23 -0.03 -0.01 -0.04 2.02 2.16 3nehB1 GLN 121 HG2 0.09 -0.02 0.02 -0.04 2.40 2.45 3nehB1 GLN 121 HG3 0.05 0.21 0.07 -0.04 2.39 2.68 3nehB1 GLN 121 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.81 3nehB1 GLN 121 HE22 -0.04 -0.01 -0.21 -0.04 7.69 7.39 3nehB1 LEU 122 H 0.16 0.41 -0.20 -0.55 8.37 8.20 3nehB1 LEU 122 HA 0.10 0.02 0.41 -0.75 4.35 4.13 3nehB1 LEU 122 HB2 0.13 0.12 0.15 -0.04 1.64 1.99 3nehB1 LEU 122 HB3 0.09 -0.06 -0.03 -0.04 1.64 1.59 3nehB1 LEU 122 HG 0.46 0.14 0.03 -0.04 1.64 2.22 3nehB1 LEU 122 HD13 0.26 -0.03 -0.09 -0.04 0.93 1.02 3nehB1 LEU 122 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 3nehB1 LEU 123 H 0.05 0.58 -0.10 -0.55 8.37 8.36 3nehB1 LEU 123 HA -0.00 0.12 0.50 -0.75 4.35 4.21 3nehB1 LEU 123 HB2 0.01 0.01 0.10 -0.04 1.64 1.73 3nehB1 LEU 123 HB3 -0.00 0.08 0.01 -0.04 1.64 1.68 3nehB1 LEU 123 HG 0.03 0.14 -0.07 -0.04 1.64 1.70 3nehB1 LEU 123 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 3nehB1 LEU 123 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 3nehB1 ASP 124 H 0.02 0.70 -0.05 -0.55 8.40 8.52 3nehB1 ASP 124 HA -0.02 0.04 0.48 -0.75 4.63 4.38 3nehB1 ASP 124 HB2 0.03 0.06 0.17 -0.04 2.71 2.92 3nehB1 ASP 124 HB3 0.01 -0.07 0.05 -0.04 2.70 2.65 3nehB1 GLY 125 H 0.03 0.34 -0.42 -0.55 8.43 7.83 3nehB1 GLY 125 HA2 0.02 0.01 0.48 -0.51 4.01 4.01 3nehB1 GLY 125 HA3 0.03 -0.07 0.32 -0.51 4.01 3.77 3nehB1 GLY 126 H -0.04 0.44 -0.41 -0.55 8.43 7.88 3nehB1 GLY 126 HA2 -0.14 0.15 0.32 -0.51 4.01 3.82 3nehB1 GLY 126 HA3 -0.07 0.07 0.88 -0.51 4.01 4.38 3nehB1 VAL 127 H -0.02 0.43 0.08 -0.55 8.24 8.17 3nehB1 VAL 127 HA -0.04 0.09 0.40 -0.75 4.13 3.82 3nehB1 VAL 127 HB 0.02 -0.02 -0.24 -0.04 2.12 1.84 3nehB1 VAL 127 HG13 0.05 -0.04 -0.28 -0.04 0.97 0.66 3nehB1 VAL 127 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.71 3nehB1 LEU 128 H 0.00 0.47 0.42 -0.55 8.37 8.72 3nehB1 LEU 128 HA -0.06 0.26 0.89 -0.75 4.35 4.68 3nehB1 LEU 128 HB2 -0.11 -0.03 0.11 -0.04 1.64 1.56 3nehB1 LEU 128 HB3 -0.36 -0.06 0.12 -0.04 1.64 1.29 3nehB1 LEU 128 HG -0.34 0.37 -0.14 -0.04 1.64 1.49 3nehB1 LEU 128 HD13 -0.93 -0.07 -0.29 -0.04 0.93 -0.41 3nehB1 LEU 128 HD23 -0.84 0.04 -0.03 -0.04 0.89 0.03 3nehB1 SER 129 H 0.14 0.17 0.17 -0.55 8.46 8.39 3nehB1 SER 129 HA 0.35 0.26 0.72 -0.75 4.49 5.06 3nehB1 SER 129 HB2 0.42 0.14 -0.14 -0.04 3.95 4.33 3nehB1 SER 129 HB3 0.21 -0.09 0.02 -0.04 3.93 4.02 3nehB1 VAL 130 H 0.19 0.77 0.18 -0.55 8.24 8.83 3nehB1 VAL 130 HA 0.12 0.10 1.06 -0.75 4.13 4.66 3nehB1 VAL 130 HB 0.10 0.07 0.06 -0.04 2.12 2.31 3nehB1 VAL 130 HG13 0.07 -0.04 -0.34 -0.04 0.97 0.62 3nehB1 VAL 130 HG23 0.08 -0.00 -0.26 -0.04 0.95 0.74 3nehB1 GLY 131 H 0.14 0.74 0.31 -0.55 8.43 9.08 3nehB1 GLY 131 HA2 0.11 0.29 1.01 -0.51 4.01 4.91 3nehB1 GLY 131 HA3 0.15 0.07 0.42 -0.51 4.01 4.14 3nehB1 LEU 132 H 0.07 0.31 0.13 -0.55 8.37 8.33 3nehB1 LEU 132 HA 0.05 0.05 0.34 -0.75 4.35 4.03 3nehB1 LEU 132 HB2 0.05 0.04 -0.01 -0.04 1.64 1.67 3nehB1 LEU 132 HB3 0.03 -0.13 -0.07 -0.04 1.64 1.43 3nehB1 LEU 132 HG 0.03 0.10 0.02 -0.04 1.64 1.74 3nehB1 LEU 132 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 3nehB1 LEU 132 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 3nehB1 THR 133 H 0.11 0.25 -0.19 -0.55 8.28 7.89 3nehB1 THR 133 HA 0.14 0.05 1.02 -0.75 4.39 4.84 3nehB1 THR 133 HB 0.11 0.08 -0.05 -0.04 4.32 4.42 3nehB1 THR 133 HG23 0.07 -0.04 -0.53 -0.04 1.22 0.68 3nehB1 TRP 134 H 0.30 0.03 0.04 -0.55 7.97 7.80 3nehB1 TRP 134 HA -0.38 0.25 0.55 -0.75 4.62 4.30 3nehB1 TRP 134 HB2 0.11 0.21 0.07 -0.04 3.23 3.57 3nehB1 TRP 134 HB3 0.09 -0.07 0.16 -0.04 3.23 3.36 3nehB1 TRP 134 HD1 -0.84 0.07 0.00 -0.04 7.22 6.42 3nehB1 TRP 134 HE1 -0.34 0.06 -0.01 -0.04 10.20 9.87 3nehB1 TRP 134 HE3 0.12 -0.01 0.08 -0.04 7.59 7.74 3nehB1 TRP 134 HZ2 -0.00 0.07 0.01 -0.04 7.44 7.48 3nehB1 TRP 134 HZ3 0.12 0.02 0.03 -0.04 7.13 7.26 3nehB1 TRP 134 HH2 0.11 0.03 0.02 -0.04 7.19 7.32 3nehB1 ASN 135 H -1.24 0.16 0.12 -0.55 8.53 7.03 3nehB1 ASN 135 HA -0.27 0.13 0.44 -0.75 4.76 4.31 3nehB1 ASN 135 HB2 -1.33 0.02 0.08 -0.04 2.88 1.60 3nehB1 ASN 135 HB3 -0.43 -0.02 0.06 -0.04 2.79 2.36 3nehB1 ASN 135 HD21 -0.40 0.05 -0.01 -0.04 7.03 6.63 3nehB1 ASN 135 HD22 -0.90 0.01 0.01 -0.04 7.74 6.82 3nehB1 ASN 136 H 0.16 0.03 -0.29 -0.55 8.53 7.89 3nehB1 ASN 136 HA 0.04 0.17 0.64 -0.75 4.76 4.86 3nehB1 ASN 136 HB2 0.22 0.03 -0.02 -0.04 2.88 3.08 3nehB1 ASN 136 HB3 0.13 0.05 0.12 -0.04 2.79 3.05 3nehB1 ASN 136 HD21 0.50 0.00 0.01 -0.04 7.03 7.51 3nehB1 ASN 136 HD22 0.35 0.07 0.02 -0.04 7.74 8.14 3nehB1 ALA 137 H 0.06 0.12 0.19 -0.55 8.40 8.23 3nehB1 ALA 137 HA 0.06 0.05 0.81 -0.75 4.34 4.51 3nehB1 ALA 137 HB3 0.05 0.01 0.13 -0.04 1.41 1.57 3nehB1 ASN 138 H 0.08 0.68 0.40 -0.55 8.53 9.15 3nehB1 ASN 138 HA 0.09 0.18 0.37 -0.75 4.76 4.65 3nehB1 ASN 138 HB2 0.11 -0.07 0.21 -0.04 2.88 3.09 3nehB1 ASN 138 HB3 0.12 0.09 -0.02 -0.04 2.79 2.95 3nehB1 ASN 138 HD21 0.11 0.55 0.30 -0.04 7.03 7.95 3nehB1 ASN 138 HD22 0.14 -0.10 0.09 -0.04 7.74 7.82 3nehB1 LEU 139 H 0.13 0.20 0.11 -0.55 8.37 8.27 3nehB1 LEU 139 HA 0.11 0.12 0.28 -0.75 4.35 4.11 3nehB1 LEU 139 HB2 0.27 0.09 0.03 -0.04 1.64 1.99 3nehB1 LEU 139 HB3 0.15 -0.00 0.08 -0.04 1.64 1.83 3nehB1 LEU 139 HG 0.08 -0.05 0.02 -0.04 1.64 1.64 3nehB1 LEU 139 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 3nehB1 LEU 139 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 3nehB1 ALA 140 H 0.13 0.00 -0.40 -0.55 8.40 7.58 3nehB1 ALA 140 HA 0.12 0.03 0.83 -0.75 4.34 4.56 3nehB1 ALA 140 HB3 -0.03 0.04 -0.01 -0.04 1.41 1.36 3nehB1 ALA 141 H 0.08 0.18 -0.02 -0.55 8.40 8.09 3nehB1 ALA 141 HA 0.06 0.27 0.45 -0.75 4.34 4.36 3nehB1 ALA 141 HB3 0.05 0.03 -0.19 -0.04 1.41 1.26 3nehB1 ASP 142 H 0.05 0.45 0.08 -0.55 8.40 8.43 3nehB1 ASP 142 HA 0.05 0.00 1.00 -0.75 4.63 4.93 3nehB1 ASP 142 HB2 0.04 0.27 0.17 -0.04 2.71 3.14 3nehB1 ASP 142 HB3 0.03 0.14 0.05 -0.04 2.70 2.88 3nehB1 GLY 143 H 0.04 0.25 -0.27 -0.55 8.43 7.91 3nehB1 GLY 143 HA2 0.02 0.16 0.62 -0.51 4.01 4.30 3nehB1 GLY 143 HA3 0.01 0.10 0.03 -0.51 4.01 3.64 3nehB1 ILE 144 H -0.06 0.57 0.11 -0.55 8.25 8.33 3nehB1 ILE 144 HA -0.05 -0.03 0.07 -0.75 4.18 3.42 3nehB1 ILE 144 HB -0.11 0.21 -0.28 -0.04 1.89 1.67 3nehB1 ILE 144 HG12 -0.15 0.15 -0.26 -0.04 1.49 1.19 3nehB1 ILE 144 HG13 -0.11 -0.08 -0.14 -0.04 1.21 0.83 3nehB1 ILE 144 HG23 -0.15 -0.02 -0.09 -0.04 0.93 0.63 3nehB1 ILE 144 HD13 -0.09 0.01 0.07 -0.04 0.88 0.83 3nehB1 MET 145 H -0.10 0.33 -0.12 -0.55 8.47 8.03 3nehB1 MET 145 HA -0.07 0.19 0.70 -0.75 4.52 4.60 3nehB1 MET 145 HB2 -0.11 0.01 0.00 -0.04 2.15 2.01 3nehB1 MET 145 HB3 -0.06 -0.02 0.12 -0.04 2.03 2.03 3nehB1 MET 145 HG2 -0.18 -0.07 -0.01 -0.04 2.63 2.34 3nehB1 MET 145 HG3 -0.15 -0.03 -0.01 -0.04 2.56 2.33 3nehB1 MET 145 HE3 -0.05 0.00 0.02 -0.04 2.10 2.03 3nehB1 GLU 146 H -0.02 0.39 -0.24 -0.55 8.60 8.18 3nehB1 GLU 146 HA 0.01 0.05 0.73 -0.75 4.29 4.32 3nehB1 GLU 146 HB2 0.02 -0.15 0.14 -0.04 2.09 2.06 3nehB1 GLU 146 HB3 0.01 0.20 0.13 -0.04 1.99 2.29 3nehB1 GLU 146 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 3nehB1 GLU 146 HG3 0.02 -0.25 -0.15 -0.04 2.34 1.92 3nehB1 GLU 147 H 0.01 0.15 0.21 -0.55 8.60 8.42 3nehB1 GLU 147 HA -0.01 0.14 0.29 -0.75 4.29 3.96 3nehB1 GLU 147 HB2 0.01 -0.11 0.13 -0.04 2.09 2.08 3nehB1 GLU 147 HB3 0.00 0.05 -0.04 -0.04 1.99 1.96 3nehB1 GLU 147 HG2 -0.00 0.05 0.07 -0.04 2.34 2.41 3nehB1 GLU 147 HG3 0.00 0.03 0.14 -0.04 2.34 2.47 3nehB1 ARG 148 H 0.01 -0.03 -0.20 -0.55 8.46 7.69 3nehB1 ARG 148 HA 0.01 0.11 0.31 -0.75 4.34 4.02 3nehB1 ARG 148 HB2 0.02 0.01 0.08 -0.04 1.90 1.97 3nehB1 ARG 148 HB3 0.02 -0.11 0.06 -0.04 1.80 1.73 3nehB1 ARG 148 HG2 0.02 -0.04 -0.23 -0.04 1.67 1.38 3nehB1 ARG 148 HG3 0.02 0.06 0.03 -0.04 1.67 1.74 3nehB1 ARG 148 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 3nehB1 ARG 148 HD3 0.02 0.02 -0.01 -0.04 3.22 3.22 3nehB1 GLY 149 H 0.01 0.10 -0.31 -0.55 8.43 7.69 3nehB1 GLY 149 HA2 0.02 0.07 0.27 -0.51 4.01 3.85 3nehB1 GLY 149 HA3 0.02 0.09 0.33 -0.51 4.01 3.94 3nehB1 ALA 150 H 0.03 -0.06 -0.13 -0.55 8.40 7.69 3nehB1 ALA 150 HA 0.04 0.17 0.39 -0.75 4.34 4.19 3nehB1 ALA 150 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 3nehB1 GLY 151 H 0.05 0.13 0.05 -0.55 8.43 8.12 3nehB1 GLY 151 HA2 0.06 0.05 0.44 -0.51 4.01 4.05 3nehB1 GLY 151 HA3 0.06 0.07 0.28 -0.51 4.01 3.90 3nehB1 LEU 152 H 0.05 0.15 0.11 -0.55 8.37 8.13 3nehB1 LEU 152 HA 0.05 0.20 0.71 -0.75 4.35 4.55 3nehB1 LEU 152 HB2 0.04 -0.01 0.06 -0.04 1.64 1.68 3nehB1 LEU 152 HB3 0.03 0.05 0.03 -0.04 1.64 1.71 3nehB1 LEU 152 HG 0.03 -0.09 0.03 -0.04 1.64 1.57 3nehB1 LEU 152 HD13 0.02 0.02 -0.18 -0.04 0.93 0.74 3nehB1 LEU 152 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 3nehB1 THR 153 H 0.07 0.49 0.20 -0.55 8.28 8.49 3nehB1 THR 153 HA 0.06 0.18 0.74 -0.75 4.39 4.62 3nehB1 THR 153 HB 0.10 -0.10 0.21 -0.04 4.32 4.49 3nehB1 THR 153 HG23 0.08 0.04 -0.11 -0.04 1.22 1.19 3nehB1 ARG 154 H 0.07 0.20 0.16 -0.55 8.46 8.33 3nehB1 ARG 154 HA 0.05 0.14 0.48 -0.75 4.34 4.26 3nehB1 ARG 154 HB2 0.04 0.07 0.14 -0.04 1.90 2.11 3nehB1 ARG 154 HB3 0.06 -0.03 0.16 -0.04 1.80 1.95 3nehB1 ARG 154 HG2 0.03 0.05 0.01 -0.04 1.67 1.72 3nehB1 ARG 154 HG3 0.07 -0.01 -0.17 -0.04 1.67 1.53 3nehB1 ARG 154 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 3nehB1 ARG 154 HD3 0.05 -0.11 0.17 -0.04 3.22 3.28 3nehB1 PHE 155 H 0.22 0.11 -0.09 -0.55 8.34 8.02 3nehB1 PHE 155 HA 0.01 0.08 0.42 -0.75 4.62 4.39 3nehB1 PHE 155 HB2 0.01 0.00 0.12 -0.04 3.15 3.25 3nehB1 PHE 155 HB3 0.02 0.14 0.09 -0.04 3.06 3.27 3nehB1 PHE 155 HD2 0.01 0.00 -0.14 -0.04 7.28 7.12 3nehB1 PHE 155 HE2 0.00 0.05 -0.09 -0.04 7.38 7.30 3nehB1 PHE 155 HZ -0.02 -0.02 -0.40 -0.04 7.32 6.84 3nehB1 GLY 156 H 0.10 0.11 -0.16 -0.55 8.43 7.93 3nehB1 GLY 156 HA2 -0.13 -0.02 0.45 -0.51 4.01 3.80 3nehB1 GLY 156 HA3 -0.00 0.20 0.38 -0.51 4.01 4.08 3nehB1 LYS 157 H 0.03 0.43 -0.20 -0.55 8.42 8.13 3nehB1 LYS 157 HA 0.02 0.06 0.50 -0.75 4.32 4.14 3nehB1 LYS 157 HB2 0.03 0.06 0.17 -0.04 1.87 2.09 3nehB1 LYS 157 HB3 0.02 0.02 0.00 -0.04 1.79 1.79 3nehB1 LYS 157 HG2 0.02 0.00 -0.01 -0.04 1.46 1.43 3nehB1 LYS 157 HG3 0.03 0.06 -0.05 -0.04 1.46 1.46 3nehB1 LYS 157 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 3nehB1 LYS 157 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 3nehB1 LYS 157 HE2 0.03 -0.07 -0.08 -0.04 2.99 2.83 3nehB1 LYS 157 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 3nehB1 ASP 158 H 0.04 0.61 -0.05 -0.55 8.40 8.45 3nehB1 ASP 158 HA 0.05 0.04 0.42 -0.75 4.63 4.39 3nehB1 ASP 158 HB2 0.10 0.06 0.19 -0.04 2.71 3.02 3nehB1 ASP 158 HB3 0.08 -0.04 0.01 -0.04 2.70 2.71 3nehB1 ILE 159 H -0.12 0.56 -0.18 -0.55 8.25 7.96 3nehB1 ILE 159 HA -0.07 0.00 0.45 -0.75 4.18 3.81 3nehB1 ILE 159 HB -0.17 0.12 0.18 -0.04 1.89 1.98 3nehB1 ILE 159 HG12 -0.32 -0.05 -0.01 -0.04 1.49 1.07 3nehB1 ILE 159 HG13 -0.63 0.13 0.03 -0.04 1.21 0.70 3nehB1 ILE 159 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 3nehB1 ILE 159 HD13 -0.69 -0.04 -0.12 -0.04 0.88 -0.01 3nehB1 ILE 160 H -0.01 0.52 -0.11 -0.55 8.25 8.10 3nehB1 ILE 160 HA 0.03 -0.01 0.33 -0.75 4.18 3.77 3nehB1 ILE 160 HB 0.03 0.12 0.14 -0.04 1.89 2.14 3nehB1 ILE 160 HG12 0.02 -0.04 0.02 -0.04 1.49 1.44 3nehB1 ILE 160 HG13 -0.00 0.06 0.09 -0.04 1.21 1.32 3nehB1 ILE 160 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.67 3nehB1 ILE 160 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 3nehB1 HIS 161 H 0.13 0.51 -0.21 -0.55 8.41 8.29 3nehB1 HIS 161 HA 0.01 0.06 0.44 -0.75 4.63 4.39 3nehB1 HIS 161 HB2 0.01 0.03 0.12 -0.04 3.26 3.38 3nehB1 HIS 161 HB3 0.01 0.11 0.15 -0.04 3.20 3.43 3nehB1 HIS 161 HD2 0.02 -0.01 -0.12 -0.04 6.97 6.81 3nehB1 HIS 161 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 3nehB1 LEU 162 H 0.08 0.43 -0.22 -0.55 8.37 8.12 3nehB1 LEU 162 HA -0.02 0.00 0.44 -0.75 4.35 4.02 3nehB1 LEU 162 HB2 0.05 -0.04 0.11 -0.04 1.64 1.72 3nehB1 LEU 162 HB3 0.02 0.16 0.18 -0.04 1.64 1.96 3nehB1 LEU 162 HG 0.02 0.04 -0.27 -0.04 1.64 1.39 3nehB1 LEU 162 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 3nehB1 LEU 162 HD23 0.02 -0.04 -0.06 -0.04 0.89 0.77 3nehB1 LEU 163 H 0.03 0.48 -0.10 -0.55 8.37 8.23 3nehB1 LEU 163 HA 0.05 0.01 0.33 -0.75 4.35 3.99 3nehB1 LEU 163 HB2 0.08 0.04 0.11 -0.04 1.64 1.82 3nehB1 LEU 163 HB3 0.11 0.13 -0.13 -0.04 1.64 1.71 3nehB1 LEU 163 HG 0.03 0.20 -0.08 -0.04 1.64 1.74 3nehB1 LEU 163 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.87 3nehB1 LEU 163 HD23 0.06 -0.03 -0.15 -0.04 0.89 0.73 3nehB1 ASN 164 H 0.02 0.66 -0.05 -0.55 8.53 8.61 3nehB1 ASN 164 HA 0.23 -0.01 0.47 -0.75 4.76 4.69 3nehB1 ASN 164 HB2 -0.11 0.14 0.22 -0.04 2.88 3.09 3nehB1 ASN 164 HB3 -0.06 -0.02 0.08 -0.04 2.79 2.75 3nehB1 ASN 164 HD21 -0.02 0.34 0.13 -0.04 7.03 7.44 3nehB1 ASN 164 HD22 -0.02 -0.04 0.06 -0.04 7.74 7.70 3nehB1 GLU 165 H -0.10 0.47 -0.14 -0.55 8.60 8.28 3nehB1 GLU 165 HA -0.01 0.03 0.36 -0.75 4.29 3.92 3nehB1 GLU 165 HB2 -0.05 -0.07 0.10 -0.04 2.09 2.04 3nehB1 GLU 165 HB3 -0.20 -0.03 0.12 -0.04 1.99 1.84 3nehB1 GLU 165 HG2 -0.09 0.17 0.26 -0.04 2.34 2.63 3nehB1 GLU 165 HG3 -0.03 -0.00 -0.06 -0.04 2.34 2.21 3nehB1 ARG 166 H 0.02 0.36 -0.40 -0.55 8.46 7.89 3nehB1 ARG 166 HA 0.00 0.08 0.64 -0.75 4.34 4.31 3nehB1 ARG 166 HB2 0.02 0.04 0.06 -0.04 1.90 1.98 3nehB1 ARG 166 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.82 3nehB1 ARG 166 HG2 0.00 0.04 -0.04 -0.04 1.67 1.63 3nehB1 ARG 166 HG3 0.01 -0.12 -0.05 -0.04 1.67 1.47 3nehB1 ARG 166 HD2 -0.00 0.08 -0.03 -0.04 3.22 3.22 3nehB1 ARG 166 HD3 0.00 -0.09 -0.05 -0.04 3.22 3.04 3nehB1 LYS 167 H 0.09 0.39 -0.36 -0.55 8.42 7.98 3nehB1 LYS 167 HA -0.32 0.02 0.29 -0.75 4.32 3.56 3nehB1 LYS 167 HB2 -0.00 0.13 0.10 -0.04 1.87 2.05 3nehB1 LYS 167 HB3 -0.23 -0.04 0.08 -0.04 1.79 1.55 3nehB1 LYS 167 HG2 0.01 0.05 -0.32 -0.04 1.46 1.16 3nehB1 LYS 167 HG3 -0.02 -0.10 -0.10 -0.04 1.46 1.19 3nehB1 LYS 167 HD2 -0.16 -0.09 -0.09 -0.04 1.69 1.32 3nehB1 LYS 167 HD3 0.17 0.25 0.05 -0.04 1.68 2.10 3nehB1 LYS 167 HE2 0.05 -0.11 -0.03 -0.04 2.99 2.86 3nehB1 LYS 167 HE3 0.17 0.05 -0.00 -0.04 2.99 3.16 3nehB1 VAL 168 H 0.07 0.53 0.00 -0.55 8.24 8.29 3nehB1 VAL 168 HA 0.16 0.23 0.86 -0.75 4.13 4.62 3nehB1 VAL 168 HB 0.09 -0.11 0.00 -0.04 2.12 2.05 3nehB1 VAL 168 HG13 0.15 0.00 -0.44 -0.04 0.97 0.64 3nehB1 VAL 168 HG23 0.01 0.03 -0.16 -0.04 0.95 0.80 3nehB1 PHE 169 H 0.38 0.55 0.27 -0.55 8.34 8.99 3nehB1 PHE 169 HA 0.21 0.24 0.54 -0.75 4.62 4.86 3nehB1 PHE 169 HB2 0.23 -0.06 0.23 -0.04 3.15 3.51 3nehB1 PHE 169 HB3 0.15 -0.10 -0.15 -0.04 3.06 2.92 3nehB1 PHE 169 HD2 0.30 0.04 -0.24 -0.04 7.28 7.35 3nehB1 PHE 169 HE2 -0.35 0.04 -0.07 -0.04 7.38 6.96 3nehB1 PHE 169 HZ -0.64 0.23 -0.06 -0.04 7.32 6.80 3nehB1 THR 170 H 0.28 0.80 0.39 -0.55 8.28 9.20 3nehB1 THR 170 HA 0.14 0.18 0.93 -0.75 4.39 4.89 3nehB1 THR 170 HB 0.08 0.02 0.12 -0.04 4.32 4.49 3nehB1 THR 170 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.11 3nehB1 ASP 171 H 0.12 0.69 0.19 -0.55 8.40 8.86 3nehB1 ASP 171 HA 0.07 0.31 0.65 -0.75 4.63 4.90 3nehB1 ASP 171 HB2 0.13 0.02 -0.26 -0.04 2.71 2.57 3nehB1 ASP 171 HB3 0.13 -0.05 -0.11 -0.04 2.70 2.63 3nehB1 VAL 172 H 0.02 0.71 0.46 -0.55 8.24 8.87 3nehB1 VAL 172 HA 0.02 0.10 0.64 -0.75 4.13 4.13 3nehB1 VAL 172 HB 0.14 -0.05 0.09 -0.04 2.12 2.26 3nehB1 VAL 172 HG13 -0.18 0.05 -0.06 -0.04 0.97 0.74 3nehB1 VAL 172 HG23 0.09 0.04 -0.10 -0.04 0.95 0.94 3nehB1 SER 173 H -0.03 -0.05 -0.04 -0.55 8.46 7.79 3nehB1 SER 173 HA -0.24 0.12 0.45 -0.75 4.49 4.07 3nehB1 SER 173 HB2 -0.19 -0.03 0.00 -0.04 3.95 3.69 3nehB1 SER 173 HB3 -0.71 0.21 -0.05 -0.04 3.93 3.34 3nehB1 HIS 174 H -0.35 0.22 0.17 -0.55 8.41 7.91 3nehB1 HIS 174 HA -0.21 -0.04 0.29 -0.75 4.63 3.92 3nehB1 HIS 174 HB2 -0.02 0.50 0.30 -0.04 3.26 4.01 3nehB1 HIS 174 HB3 -0.11 -0.04 -0.28 -0.04 3.20 2.73 3nehB1 HIS 174 HD2 -0.02 0.07 -0.27 -0.04 6.97 6.69 3nehB1 HIS 174 HE1 -0.11 -0.00 -0.05 -0.04 7.75 7.55 3nehB1 LEU 175 H -0.00 0.55 -0.34 -0.55 8.37 8.03 3nehB1 LEU 175 HA 0.03 -0.02 0.42 -0.75 4.35 4.03 3nehB1 LEU 175 HB2 0.05 0.11 0.08 -0.04 1.64 1.84 3nehB1 LEU 175 HB3 0.05 -0.04 -0.07 -0.04 1.64 1.53 3nehB1 LEU 175 HG 0.04 0.09 -0.00 -0.04 1.64 1.72 3nehB1 LEU 175 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 3nehB1 LEU 175 HD23 0.05 -0.05 -0.11 -0.04 0.89 0.74 3nehB1 SER 176 H 0.02 0.52 0.22 -0.55 8.46 8.68 3nehB1 SER 176 HA -0.02 0.11 0.39 -0.75 4.49 4.22 3nehB1 SER 176 HB2 0.02 -0.04 0.01 -0.04 3.95 3.90 3nehB1 SER 176 HB3 0.02 0.18 -0.16 -0.04 3.93 3.92 3nehB1 VAL 177 H 0.01 0.21 0.13 -0.55 8.24 8.04 3nehB1 VAL 177 HA -0.02 0.12 0.39 -0.75 4.13 3.87 3nehB1 VAL 177 HB 0.08 -0.00 0.16 -0.04 2.12 2.32 3nehB1 VAL 177 HG13 0.27 -0.00 -0.08 -0.04 0.97 1.12 3nehB1 VAL 177 HG23 -0.04 0.03 0.09 -0.04 0.95 0.98 3nehB1 LYS 178 H 0.11 0.20 -0.08 -0.55 8.42 8.09 3nehB1 LYS 178 HA 0.25 0.06 0.38 -0.75 4.32 4.26 3nehB1 LYS 178 HB2 0.08 0.22 -0.09 -0.04 1.87 2.03 3nehB1 LYS 178 HB3 0.09 -0.11 -0.10 -0.04 1.79 1.63 3nehB1 LYS 178 HG2 0.09 -0.03 0.04 -0.04 1.46 1.52 3nehB1 LYS 178 HG3 0.08 0.01 0.09 -0.04 1.46 1.59 3nehB1 LYS 178 HD2 0.05 0.16 0.10 -0.04 1.69 1.95 3nehB1 LYS 178 HD3 0.05 -0.10 0.03 -0.04 1.68 1.62 3nehB1 LYS 178 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 3nehB1 LYS 178 HE3 0.03 0.06 0.04 -0.04 2.99 3.09 3nehB1 ALA 179 H 0.09 0.17 -0.41 -0.55 8.40 7.70 3nehB1 ALA 179 HA 0.07 -0.09 0.38 -0.75 4.34 3.94 3nehB1 ALA 179 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 3nehB1 PHE 180 H 0.13 0.65 -0.29 -0.55 8.34 8.28 3nehB1 PHE 180 HA -0.16 -0.01 0.39 -0.75 4.62 4.09 3nehB1 PHE 180 HB2 -0.24 0.08 0.03 -0.04 3.15 2.97 3nehB1 PHE 180 HB3 -0.35 0.16 0.17 -0.04 3.06 3.00 3nehB1 PHE 180 HD2 -1.21 0.01 -0.11 -0.04 7.28 5.93 3nehB1 PHE 180 HE2 -1.37 -0.00 -0.10 -0.04 7.38 5.86 3nehB1 PHE 180 HZ -0.51 0.15 -0.06 -0.04 7.32 6.86 3nehB1 TRP 181 H 0.26 0.46 -0.13 -0.55 7.97 8.01 3nehB1 TRP 181 HA -0.11 0.06 0.35 -0.75 4.62 4.16 3nehB1 TRP 181 HB2 0.08 0.06 0.13 -0.04 3.23 3.46 3nehB1 TRP 181 HB3 0.04 0.00 -0.00 -0.04 3.23 3.23 3nehB1 TRP 181 HD1 0.11 0.08 -0.08 -0.04 7.22 7.30 3nehB1 TRP 181 HE1 0.01 -0.07 -0.04 -0.04 10.20 10.06 3nehB1 TRP 181 HE3 0.04 0.03 -0.00 -0.04 7.59 7.62 3nehB1 TRP 181 HZ2 0.02 -0.16 -0.19 -0.04 7.44 7.08 3nehB1 TRP 181 HZ3 0.10 0.06 -0.04 -0.04 7.13 7.21 3nehB1 TRP 181 HH2 0.11 0.13 -0.27 -0.04 7.19 7.12 3nehB1 GLU 182 H 0.16 0.45 -0.10 -0.55 8.60 8.57 3nehB1 GLU 182 HA 0.08 0.06 0.47 -0.75 4.29 4.15 3nehB1 GLU 182 HB2 0.06 0.02 0.16 -0.04 2.09 2.28 3nehB1 GLU 182 HB3 0.04 -0.03 0.04 -0.04 1.99 2.01 3nehB1 GLU 182 HG2 0.07 0.03 0.05 -0.04 2.34 2.45 3nehB1 GLU 182 HG3 0.12 0.12 0.09 -0.04 2.34 2.63 3nehB1 THR 183 H -0.07 0.57 -0.25 -0.55 8.28 7.98 3nehB1 THR 183 HA -0.04 -0.02 0.47 -0.75 4.39 4.03 3nehB1 THR 183 HB -0.21 0.15 0.14 -0.04 4.32 4.36 3nehB1 THR 183 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.94 3nehB1 LEU 184 H -0.34 0.48 -0.11 -0.55 8.37 7.85 3nehB1 LEU 184 HA -0.30 0.06 0.39 -0.75 4.35 3.75 3nehB1 LEU 184 HB2 -0.46 0.05 0.14 -0.04 1.64 1.32 3nehB1 LEU 184 HB3 -0.47 0.02 -0.07 -0.04 1.64 1.08 3nehB1 LEU 184 HG -0.87 0.09 -0.02 -0.04 1.64 0.79 3nehB1 LEU 184 HD13 -0.93 -0.00 -0.08 -0.04 0.93 -0.12 3nehB1 LEU 184 HD23 -0.69 -0.03 -0.15 -0.04 0.89 -0.02 3nehB1 GLU 185 H -0.02 0.21 -0.49 -0.55 8.60 7.75 3nehB1 GLU 185 HA 0.10 0.13 0.57 -0.75 4.29 4.33 3nehB1 GLU 185 HB2 0.05 0.08 0.12 -0.04 2.09 2.29 3nehB1 GLU 185 HB3 0.05 -0.06 0.05 -0.04 1.99 1.98 3nehB1 GLU 185 HG2 0.12 0.15 0.02 -0.04 2.34 2.58 3nehB1 GLU 185 HG3 0.08 -0.10 -0.00 -0.04 2.34 2.28 3nehB1 GLN 186 H -0.01 0.21 -0.22 -0.55 8.47 7.90 3nehB1 GLN 186 HA 0.02 0.12 0.72 -0.75 4.36 4.46 3nehB1 GLN 186 HB2 0.00 -0.01 0.11 -0.04 2.15 2.20 3nehB1 GLN 186 HB3 0.02 -0.08 0.03 -0.04 2.02 1.95 3nehB1 GLN 186 HG2 0.02 0.15 -0.01 -0.04 2.40 2.52 3nehB1 GLN 186 HG3 0.02 -0.13 -0.04 -0.04 2.39 2.20 3nehB1 GLN 186 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 3nehB1 GLN 186 HE22 0.03 0.01 -0.06 -0.04 7.69 7.63 3nehB1 ALA 187 H -0.03 0.64 0.08 -0.55 8.40 8.54 3nehB1 ALA 187 HA -0.02 0.00 0.42 -0.75 4.34 3.98 3nehB1 ALA 187 HB3 -0.01 -0.03 -0.01 -0.04 1.41 1.31 3nehB1 GLU 188 H -0.14 0.05 0.19 -0.55 8.60 8.15 3nehB1 GLU 188 HA -0.26 0.21 0.67 -0.75 4.29 4.16 3nehB1 GLU 188 HB2 -0.35 -0.01 0.11 -0.04 2.09 1.81 3nehB1 GLU 188 HB3 -0.91 -0.03 0.15 -0.04 1.99 1.16 3nehB1 GLU 188 HG2 -1.61 0.03 -0.10 -0.04 2.34 0.62 3nehB1 GLU 188 HG3 -0.46 0.02 0.09 -0.04 2.34 1.95 3nehB1 PHE 189 H -0.06 -0.00 -0.01 -0.55 8.34 7.71 3nehB1 PHE 189 HA 0.01 0.31 0.86 -0.75 4.62 5.05 3nehB1 PHE 189 HB2 -0.12 0.02 0.06 -0.04 3.15 3.08 3nehB1 PHE 189 HB3 -0.39 0.08 -0.06 -0.04 3.06 2.65 3nehB1 PHE 189 HD2 -0.11 0.11 -0.05 -0.04 7.28 7.18 3nehB1 PHE 189 HE2 -0.07 0.13 0.09 -0.04 7.38 7.48 3nehB1 PHE 189 HZ -0.06 0.07 0.00 -0.04 7.32 7.30 3nehB1 VAL 190 H 0.18 0.38 0.08 -0.55 8.24 8.33 3nehB1 VAL 190 HA 0.16 0.18 0.74 -0.75 4.13 4.46 3nehB1 VAL 190 HB 0.04 0.13 0.02 -0.04 2.12 2.27 3nehB1 VAL 190 HG13 -0.08 -0.04 -0.18 -0.04 0.97 0.64 3nehB1 VAL 190 HG23 -0.04 0.00 -0.23 -0.04 0.95 0.64 3nehB1 ILE 191 H 0.10 0.59 0.39 -0.55 8.25 8.77 3nehB1 ILE 191 HA -0.01 0.27 0.72 -0.75 4.18 4.41 3nehB1 ILE 191 HB -0.49 0.15 -0.21 -0.04 1.89 1.30 3nehB1 ILE 191 HG12 -0.06 -0.15 -0.43 -0.04 1.49 0.81 3nehB1 ILE 191 HG13 -0.05 0.10 -0.04 -0.04 1.21 1.18 3nehB1 ILE 191 HG23 -0.04 -0.05 -0.28 -0.04 0.93 0.52 3nehB1 ILE 191 HD13 -0.53 0.00 -0.16 -0.04 0.88 0.16 3nehB1 ALA 192 H 0.03 0.81 0.21 -0.55 8.40 8.90 3nehB1 ALA 192 HA -0.02 -0.16 0.70 -0.75 4.34 4.11 3nehB1 ALA 192 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 3nehB1 SER 193 H 0.02 0.08 -0.07 -0.55 8.46 7.94 3nehB1 SER 193 HA -0.09 0.15 0.16 -0.75 4.49 3.96 3nehB1 SER 193 HB2 0.05 0.09 -0.09 -0.04 3.95 3.96 3nehB1 SER 193 HB3 0.05 0.02 -0.08 -0.04 3.93 3.87 3nehB1 HIS 194 H -0.08 -0.07 -0.44 -0.55 8.41 7.27 3nehB1 HIS 194 HA -0.09 0.39 0.32 -0.75 4.63 4.49 3nehB1 HIS 194 HB2 -0.16 -0.01 -0.02 -0.04 3.26 3.04 3nehB1 HIS 194 HB3 -0.18 0.13 -0.01 -0.04 3.20 3.10 3nehB1 HIS 194 HD2 -0.13 0.00 -0.08 -0.04 6.97 6.72 3nehB1 HIS 194 HE1 -0.24 0.02 -0.15 -0.04 7.75 7.34 3nehB1 SER 195 H -0.06 0.72 0.08 -0.55 8.46 8.65 3nehB1 SER 195 HA -0.23 0.10 0.66 -0.75 4.49 4.27 3nehB1 SER 195 HB2 -0.13 -0.02 -0.05 -0.04 3.95 3.71 3nehB1 SER 195 HB3 -0.19 0.08 0.02 -0.04 3.93 3.80 3nehB1 ASN 196 H -0.18 0.14 0.08 -0.55 8.53 8.02 3nehB1 ASN 196 HA -0.08 0.21 0.86 -0.75 4.76 5.00 3nehB1 ASN 196 HB2 -0.19 0.10 0.07 -0.04 2.88 2.82 3nehB1 ASN 196 HB3 -0.53 -0.07 0.19 -0.04 2.79 2.34 3nehB1 ASN 196 HD21 -0.17 0.30 -0.02 -0.04 7.03 7.10 3nehB1 ASN 196 HD22 -0.29 0.31 -0.27 -0.04 7.74 7.44 3nehB1 ALA 197 H 0.55 0.18 0.16 -0.55 8.40 8.75 3nehB1 ALA 197 HA 0.03 0.24 0.74 -0.75 4.34 4.60 3nehB1 ALA 197 HB3 0.10 0.02 0.11 -0.04 1.41 1.59 3nehB1 LYS 198 H -0.04 0.64 0.08 -0.55 8.42 8.55 3nehB1 LYS 198 HA -0.03 0.50 0.20 -0.75 4.32 4.23 3nehB1 LYS 198 HB2 -0.09 -0.04 -0.65 -0.04 1.87 1.05 3nehB1 LYS 198 HB3 -0.06 -0.16 -0.32 -0.04 1.79 1.21 3nehB1 LYS 198 HG2 -0.06 -0.07 -0.20 -0.04 1.46 1.10 3nehB1 LYS 198 HG3 -0.07 0.21 -0.25 -0.04 1.46 1.31 3nehB1 LYS 198 HD2 -0.11 0.17 -0.21 -0.04 1.69 1.51 3nehB1 LYS 198 HD3 -0.07 -0.16 -0.15 -0.04 1.68 1.26 3nehB1 LYS 198 HE2 -0.06 -0.02 -0.10 -0.04 2.99 2.76 3nehB1 LYS 198 HE3 -0.09 0.09 -0.28 -0.04 2.99 2.67 3nehB1 ALA 199 H -0.12 0.06 -0.27 -0.55 8.40 7.53 3nehB1 ALA 199 HA -0.10 0.08 0.39 -0.75 4.34 3.96 3nehB1 ALA 199 HB3 -0.34 -0.01 0.01 -0.04 1.41 1.03 3nehB1 ILE 200 H -0.23 0.21 -0.40 -0.55 8.25 7.27 3nehB1 ILE 200 HA -0.22 0.10 0.55 -0.75 4.18 3.86 3nehB1 ILE 200 HB -0.67 0.08 0.09 -0.04 1.89 1.36 3nehB1 ILE 200 HG12 -0.42 0.06 -0.06 -0.04 1.49 1.03 3nehB1 ILE 200 HG13 -0.36 0.03 -0.08 -0.04 1.21 0.76 3nehB1 ILE 200 HG23 -0.46 -0.00 -0.09 -0.04 0.93 0.34 3nehB1 ILE 200 HD13 -0.77 -0.10 -0.07 -0.04 0.88 -0.10 3nehB1 CYS 201 H 0.03 0.49 -0.02 -0.55 8.50 8.45 3nehB1 CYS 201 HA 0.02 0.03 0.52 -0.75 4.58 4.40 3nehB1 CYS 201 HB2 0.17 0.14 -0.63 -0.04 2.97 2.60 3nehB1 CYS 201 HB3 0.20 0.11 -0.18 -0.04 2.97 3.06 3nehB1 SER 202 H 0.00 0.10 -0.05 -0.55 8.46 7.97 3nehB1 SER 202 HA -0.03 0.24 0.12 -0.75 4.49 4.07 3nehB1 SER 202 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.87 3nehB1 SER 202 HB3 -0.04 -0.02 0.09 -0.04 3.93 3.92 3nehB1 HIS 203 H 0.09 0.07 -0.66 -0.55 8.41 7.36 3nehB1 HIS 203 HA -0.05 0.10 0.39 -0.75 4.63 4.32 3nehB1 HIS 203 HB2 0.04 0.18 0.05 -0.04 3.26 3.49 3nehB1 HIS 203 HB3 -0.12 -0.07 0.00 -0.04 3.20 2.97 3nehB1 HIS 203 HD2 0.08 0.09 -0.01 -0.04 6.97 7.08 3nehB1 HIS 203 HE1 -0.06 -0.00 -0.05 -0.04 7.75 7.59 3nehB1 PRO 204 HA -0.14 0.13 0.33 -0.51 4.44 4.25 3nehB1 PRO 204 HB2 -0.16 0.05 -0.02 -0.04 2.28 2.11 3nehB1 PRO 204 HB3 -0.16 0.04 0.13 -0.04 2.02 1.99 3nehB1 PRO 204 HG2 -0.43 -0.03 0.04 -0.04 2.03 1.56 3nehB1 PRO 204 HG3 -0.28 0.06 0.07 -0.04 2.03 1.84 3nehB1 PRO 204 HD2 -1.11 0.04 0.22 -0.04 3.68 2.79 3nehB1 PRO 204 HD3 -0.31 0.22 0.20 -0.04 3.65 3.72 3nehB1 ARG 205 H 0.32 0.03 -0.46 -0.55 8.46 7.80 3nehB1 ARG 205 HA -0.30 0.07 0.50 -0.75 4.34 3.85 3nehB1 ARG 205 HB2 -0.98 -0.02 -0.04 -0.04 1.90 0.82 3nehB1 ARG 205 HB3 -1.12 0.00 -0.05 -0.04 1.80 0.59 3nehB1 ARG 205 HG2 -0.19 -0.01 -0.05 -0.04 1.67 1.38 3nehB1 ARG 205 HG3 -0.42 -0.01 -0.04 -0.04 1.67 1.16 3nehB1 ARG 205 HD2 -0.56 0.01 0.11 -0.04 3.22 2.73 3nehB1 ARG 205 HD3 -0.44 -0.06 -0.01 -0.04 3.22 2.67 3nehB1 ASN 206 H -0.19 0.49 -0.37 -0.55 8.53 7.92 3nehB1 ASN 206 HA -0.25 0.02 0.57 -0.75 4.76 4.34 3nehB1 ASN 206 HB2 -0.10 0.28 -0.07 -0.04 2.88 2.95 3nehB1 ASN 206 HB3 -0.08 -0.12 -0.30 -0.04 2.79 2.24 3nehB1 ASN 206 HD21 0.00 0.28 -0.00 -0.04 7.03 7.28 3nehB1 ASN 206 HD22 0.02 0.47 -0.10 -0.04 7.74 8.08 3nehB1 LEU 207 H -0.13 0.61 0.30 -0.55 8.37 8.61 3nehB1 LEU 207 HA -0.28 0.17 0.76 -0.75 4.35 4.24 3nehB1 LEU 207 HB2 -0.11 0.01 0.09 -0.04 1.64 1.59 3nehB1 LEU 207 HB3 -0.21 -0.02 -0.10 -0.04 1.64 1.27 3nehB1 LEU 207 HG -0.19 -0.01 -0.13 -0.04 1.64 1.26 3nehB1 LEU 207 HD13 -0.08 0.01 -0.14 -0.04 0.93 0.67 3nehB1 LEU 207 HD23 -0.40 0.02 -0.14 -0.04 0.89 0.33 3nehB1 ASP 208 H -0.18 0.19 0.14 -0.55 8.40 8.00 3nehB1 ASP 208 HA -0.03 0.07 0.54 -0.75 4.63 4.46 3nehB1 ASP 208 HB2 -0.00 -0.02 0.15 -0.04 2.71 2.79 3nehB1 ASP 208 HB3 -0.05 0.16 0.06 -0.04 2.70 2.83 3nehB1 ASP 209 H 0.04 0.19 0.14 -0.55 8.40 8.23 3nehB1 ASP 209 HA 0.09 0.13 0.36 -0.75 4.63 4.45 3nehB1 ASP 209 HB2 0.07 -0.03 0.14 -0.04 2.71 2.85 3nehB1 ASP 209 HB3 0.07 0.11 0.01 -0.04 2.70 2.84 3nehB1 GLU 210 H 0.09 0.06 -0.15 -0.55 8.60 8.05 3nehB1 GLU 210 HA 0.15 0.15 0.43 -0.75 4.29 4.28 3nehB1 GLU 210 HB2 0.23 -0.06 0.05 -0.04 2.09 2.26 3nehB1 GLU 210 HB3 0.27 0.09 -0.01 -0.04 1.99 2.29 3nehB1 GLU 210 HG2 0.07 -0.07 0.03 -0.04 2.34 2.33 3nehB1 GLU 210 HG3 0.05 0.06 0.01 -0.04 2.34 2.42 3nehB1 GLN 211 H 0.08 -0.01 -0.29 -0.55 8.47 7.70 3nehB1 GLN 211 HA -0.18 0.10 0.42 -0.75 4.36 3.94 3nehB1 GLN 211 HB2 -0.31 0.03 0.04 -0.04 2.15 1.87 3nehB1 GLN 211 HB3 -0.87 0.06 -0.06 -0.04 2.02 1.11 3nehB1 GLN 211 HG2 -1.27 0.07 -0.01 -0.04 2.40 1.14 3nehB1 GLN 211 HG3 -0.12 -0.11 0.02 -0.04 2.39 2.14 3nehB1 GLN 211 HE21 -0.76 0.12 -0.01 -0.04 6.97 6.27 3nehB1 GLN 211 HE22 -2.12 0.00 -0.01 -0.04 7.69 5.52 3nehB1 ILE 212 H -0.00 0.53 -0.22 -0.55 8.25 8.00 3nehB1 ILE 212 HA 0.00 0.04 0.32 -0.75 4.18 3.79 3nehB1 ILE 212 HB 0.04 0.03 0.08 -0.04 1.89 1.99 3nehB1 ILE 212 HG12 -0.01 0.00 -0.09 -0.04 1.49 1.36 3nehB1 ILE 212 HG13 -0.03 0.01 -0.17 -0.04 1.21 0.98 3nehB1 ILE 212 HG23 0.02 0.01 -0.16 -0.04 0.93 0.75 3nehB1 ILE 212 HD13 0.09 -0.04 -0.11 -0.04 0.88 0.78 3nehB1 LYS 213 H 0.08 0.54 -0.13 -0.55 8.42 8.37 3nehB1 LYS 213 HA 0.06 0.10 0.40 -0.75 4.32 4.13 3nehB1 LYS 213 HB2 0.13 0.03 0.17 -0.04 1.87 2.16 3nehB1 LYS 213 HB3 0.09 -0.01 0.04 -0.04 1.79 1.87 3nehB1 LYS 213 HG2 0.04 0.10 0.08 -0.04 1.46 1.64 3nehB1 LYS 213 HG3 0.05 0.12 0.12 -0.04 1.46 1.71 3nehB1 LYS 213 HD2 0.07 -0.08 -0.05 -0.04 1.69 1.59 3nehB1 LYS 213 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 3nehB1 LYS 213 HE2 0.02 0.07 0.01 -0.04 2.99 3.04 3nehB1 LYS 213 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.86 3nehB1 ALA 214 H 0.20 0.45 -0.24 -0.55 8.40 8.26 3nehB1 ALA 214 HA 0.26 0.03 0.39 -0.75 4.34 4.26 3nehB1 ALA 214 HB3 0.32 0.00 0.06 -0.04 1.41 1.76 3nehB1 MET 215 H 0.08 0.48 -0.27 -0.55 8.47 8.22 3nehB1 MET 215 HA -0.00 0.02 0.33 -0.75 4.52 4.12 3nehB1 MET 215 HB2 0.03 0.13 0.09 -0.04 2.15 2.36 3nehB1 MET 215 HB3 0.01 0.00 -0.19 -0.04 2.03 1.81 3nehB1 MET 215 HG2 0.16 0.14 -0.04 -0.04 2.63 2.84 3nehB1 MET 215 HG3 0.06 -0.12 -0.16 -0.04 2.56 2.30 3nehB1 MET 215 HE3 0.01 -0.03 -0.33 -0.04 2.10 1.70 3nehB1 ILE 216 H 0.07 0.52 -0.16 -0.55 8.25 8.12 3nehB1 ILE 216 HA 0.05 0.07 0.40 -0.75 4.18 3.94 3nehB1 ILE 216 HB 0.06 0.09 0.13 -0.04 1.89 2.13 3nehB1 ILE 216 HG12 0.02 -0.06 -0.10 -0.04 1.49 1.31 3nehB1 ILE 216 HG13 0.02 0.02 -0.03 -0.04 1.21 1.18 3nehB1 ILE 216 HG23 0.04 0.00 -0.13 -0.04 0.93 0.81 3nehB1 ILE 216 HD13 0.02 -0.03 -0.35 -0.04 0.88 0.48 3nehB1 GLU 217 H 0.12 0.60 -0.10 -0.55 8.60 8.67 3nehB1 GLU 217 HA 0.05 -0.01 0.44 -0.75 4.29 4.01 3nehB1 GLU 217 HB2 0.23 0.08 0.16 -0.04 2.09 2.52 3nehB1 GLU 217 HB3 0.06 -0.06 0.05 -0.04 1.99 2.00 3nehB1 GLU 217 HG2 0.06 -0.06 0.04 -0.04 2.34 2.34 3nehB1 GLU 217 HG3 0.09 0.17 0.07 -0.04 2.34 2.64 3nehB1 HIS 218 H 0.24 0.35 -0.50 -0.55 8.41 7.95 3nehB1 HIS 218 HA 0.01 0.10 0.62 -0.75 4.63 4.60 3nehB1 HIS 218 HB2 -0.01 -0.00 0.10 -0.04 3.26 3.31 3nehB1 HIS 218 HB3 -0.02 -0.01 0.14 -0.04 3.20 3.28 3nehB1 HIS 218 HD2 -0.04 0.14 0.06 -0.04 6.97 7.09 3nehB1 HIS 218 HE1 0.10 -0.12 -0.07 -0.04 7.75 7.61 3nehB1 ASP 219 H 0.09 0.45 -0.49 -0.55 8.40 7.90 3nehB1 ASP 219 HA 0.13 0.01 0.32 -0.75 4.63 4.33 3nehB1 ASP 219 HB2 0.08 0.18 -0.16 -0.04 2.71 2.78 3nehB1 ASP 219 HB3 0.18 -0.03 0.25 -0.04 2.70 3.05 3nehB1 ALA 220 H 0.06 0.51 -0.11 -0.55 8.40 8.31 3nehB1 ALA 220 HA 0.06 0.25 0.70 -0.75 4.34 4.59 3nehB1 ALA 220 HB3 0.02 -0.07 -0.12 -0.04 1.41 1.20 3nehB1 MET 221 H -0.04 0.31 0.23 -0.55 8.47 8.43 3nehB1 MET 221 HA -0.21 0.29 0.82 -0.75 4.52 4.67 3nehB1 MET 221 HB2 -0.01 -0.08 0.06 -0.04 2.15 2.09 3nehB1 MET 221 HB3 0.03 -0.08 -0.23 -0.04 2.03 1.71 3nehB1 MET 221 HG2 -0.35 0.13 -0.16 -0.04 2.63 2.21 3nehB1 MET 221 HG3 -0.02 -0.04 -0.14 -0.04 2.56 2.32 3nehB1 MET 221 HE3 -0.18 -0.01 -0.52 -0.04 2.10 1.35 3nehB1 ILE 222 H -0.14 0.94 0.26 -0.55 8.25 8.76 3nehB1 ILE 222 HA 0.00 0.02 0.91 -0.75 4.18 4.37 3nehB1 ILE 222 HB -0.07 0.06 0.12 -0.04 1.89 1.96 3nehB1 ILE 222 HG12 -0.02 -0.06 -0.14 -0.04 1.49 1.22 3nehB1 ILE 222 HG13 -0.04 0.10 -0.36 -0.04 1.21 0.87 3nehB1 ILE 222 HG23 -0.04 -0.05 -0.20 -0.04 0.93 0.60 3nehB1 ILE 222 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 3nehB1 HIS 223 H 0.12 0.57 0.09 -0.55 8.41 8.64 3nehB1 HIS 223 HA -0.05 0.21 0.59 -0.75 4.63 4.63 3nehB1 HIS 223 HB2 -0.02 0.03 -0.08 -0.04 3.26 3.14 3nehB1 HIS 223 HB3 -0.02 -0.07 -0.72 -0.04 3.20 2.34 3nehB1 HIS 223 HD2 -0.05 0.01 -0.48 -0.04 6.97 6.41 3nehB1 HIS 223 HE1 0.00 0.05 -0.08 -0.04 7.75 7.67 3nehB1 VAL 224 H 0.02 0.60 0.25 -0.55 8.24 8.56 3nehB1 VAL 224 HA -0.02 0.26 0.33 -0.75 4.13 3.95 3nehB1 VAL 224 HB 0.06 -0.05 -0.00 -0.04 2.12 2.09 3nehB1 VAL 224 HG13 0.00 0.02 -0.03 -0.04 0.97 0.93 3nehB1 VAL 224 HG23 0.32 0.06 0.00 -0.04 0.95 1.29 3nehB1 VAL 225 H -0.07 0.14 -0.03 -0.55 8.24 7.74 3nehB1 VAL 225 HA -0.38 0.28 0.52 -0.75 4.13 3.79 3nehB1 VAL 225 HB -0.01 0.04 -0.26 -0.04 2.12 1.86 3nehB1 VAL 225 HG13 0.08 -0.02 -0.25 -0.04 0.97 0.74 3nehB1 VAL 225 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 3nehB1 PHE 226 H -0.40 0.60 0.12 -0.55 8.34 8.10 3nehB1 PHE 226 HA -0.19 0.12 0.51 -0.75 4.62 4.30 3nehB1 PHE 226 HB2 -0.51 0.07 0.17 -0.04 3.15 2.85 3nehB1 PHE 226 HB3 -0.32 -0.05 0.12 -0.04 3.06 2.77 3nehB1 PHE 226 HD2 -0.66 0.02 -0.29 -0.04 7.28 6.31 3nehB1 PHE 226 HE2 -0.40 0.02 -0.14 -0.04 7.38 6.82 3nehB1 PHE 226 HZ -0.42 0.06 -0.08 -0.04 7.32 6.85 3nehB1 TYR 227 H 0.03 0.32 -0.51 -0.55 8.29 7.58 3nehB1 TYR 227 HA -0.21 0.30 0.82 -0.75 4.56 4.72 3nehB1 TYR 227 HB2 -0.31 0.09 -0.13 -0.04 3.06 2.67 3nehB1 TYR 227 HB3 -0.52 -0.06 -0.02 -0.04 2.98 2.34 3nehB1 TYR 227 HD2 -1.33 0.13 0.01 -0.04 7.15 5.91 3nehB1 TYR 227 HE2 -0.45 -0.01 0.02 -0.04 6.85 6.37 3nehB1 PRO 228 HA -0.13 -0.00 0.09 -0.51 4.44 3.89 3nehB1 PRO 228 HB2 -0.20 0.19 -0.04 -0.04 2.28 2.19 3nehB1 PRO 228 HB3 -0.10 -0.08 -0.18 -0.04 2.02 1.62 3nehB1 PRO 228 HG2 -0.04 0.08 -0.33 -0.04 2.03 1.69 3nehB1 PRO 228 HG3 -0.04 0.00 -0.49 -0.04 2.03 1.46 3nehB1 PRO 228 HD2 0.02 0.13 -0.01 -0.04 3.68 3.78 3nehB1 PRO 228 HD3 0.03 0.26 -0.00 -0.04 3.65 3.90 3nehB1 LEU 229 H -1.09 0.12 -0.29 -0.55 8.37 6.57 3nehB1 LEU 229 HA -0.29 0.13 0.38 -0.75 4.35 3.82 3nehB1 LEU 229 HB2 -0.77 0.02 0.05 -0.04 1.64 0.91 3nehB1 LEU 229 HB3 -1.86 -0.04 -0.05 -0.04 1.64 -0.35 3nehB1 LEU 229 HG -0.20 -0.02 -0.17 -0.04 1.64 1.22 3nehB1 LEU 229 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 3nehB1 LEU 229 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3nehB1 PHE 230 H -0.52 0.33 -0.41 -0.55 8.34 7.18 3nehB1 PHE 230 HA -0.19 0.15 0.75 -0.75 4.62 4.57 3nehB1 PHE 230 HB2 -0.15 0.06 -0.08 -0.04 3.15 2.94 3nehB1 PHE 230 HB3 -0.19 -0.07 0.03 -0.04 3.06 2.80 3nehB1 PHE 230 HD2 -0.41 0.09 -0.36 -0.04 7.28 6.56 3nehB1 PHE 230 HE2 -0.56 0.03 -0.10 -0.04 7.38 6.71 3nehB1 PHE 230 HZ -0.08 -0.00 -0.07 -0.04 7.32 7.13 3nehB1 THR 231 H -0.08 0.39 -0.38 -0.55 8.28 7.66 3nehB1 THR 231 HA -0.07 0.17 0.76 -0.75 4.39 4.50 3nehB1 THR 231 HB -0.05 -0.05 -0.11 -0.04 4.32 4.07 3nehB1 THR 231 HG23 0.05 -0.02 -0.29 -0.04 1.22 0.92 3nehB1 THR 232 H -0.02 0.49 0.09 -0.55 8.28 8.30 3nehB1 THR 232 HA 0.04 0.29 0.81 -0.75 4.39 4.79 3nehB1 THR 232 HB -0.00 -0.07 0.13 -0.04 4.32 4.34 3nehB1 THR 232 HG23 0.02 0.02 -0.13 -0.04 1.22 1.08 3nehB1 ASN 233 H 0.00 0.24 0.17 -0.55 8.53 8.39 3nehB1 ASN 233 HA 0.01 0.10 0.40 -0.75 4.76 4.53 3nehB1 ASN 233 HB2 -0.01 -0.00 0.14 -0.04 2.88 2.97 3nehB1 ASN 233 HB3 -0.01 0.04 0.04 -0.04 2.79 2.83 3nehB1 ASN 233 HD21 -0.03 0.12 -0.04 -0.04 7.03 7.04 3nehB1 ASN 233 HD22 -0.02 -0.01 0.07 -0.04 7.74 7.74 3nehB1 ASN 234 H -0.01 0.03 -0.10 -0.55 8.53 7.90 3nehB1 ASN 234 HA -0.01 0.20 0.65 -0.75 4.76 4.84 3nehB1 ASN 234 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 3nehB1 ASN 234 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 3nehB1 ASN 234 HD21 -0.01 0.04 0.02 -0.04 7.03 7.04 3nehB1 ASN 234 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 3nehB1 GLY 235 H -0.03 0.07 -0.38 -0.55 8.43 7.54 3nehB1 GLY 235 HA2 -0.09 0.12 0.04 -0.51 4.01 3.57 3nehB1 GLY 235 HA3 -0.06 0.18 0.50 -0.51 4.01 4.12 3nehB1 VAL 236 H -0.03 0.06 -0.21 -0.55 8.24 7.52 3nehB1 VAL 236 HA -0.04 0.19 0.85 -0.75 4.13 4.37 3nehB1 VAL 236 HB -0.02 -0.03 0.01 -0.04 2.12 2.04 3nehB1 VAL 236 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.78 3nehB1 VAL 236 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.77 3nehB1 ALA 237 H -0.03 0.29 0.15 -0.55 8.40 8.26 3nehB1 ALA 237 HA -0.02 0.14 0.91 -0.75 4.34 4.62 3nehB1 ALA 237 HB3 -0.04 0.03 -0.23 -0.04 1.41 1.13 3nehB1 ASP 238 H -0.02 0.13 0.17 -0.55 8.40 8.14 3nehB1 ASP 238 HA -0.06 0.20 0.88 -0.75 4.63 4.90 3nehB1 ASP 238 HB2 -0.02 0.06 0.23 -0.04 2.71 2.93 3nehB1 ASP 238 HB3 -0.02 0.06 0.04 -0.04 2.70 2.74 3nehB1 THR 239 H -0.05 0.38 0.18 -0.55 8.28 8.24 3nehB1 THR 239 HA -0.18 0.06 0.23 -0.75 4.39 3.74 3nehB1 THR 239 HB 0.21 0.05 -0.01 -0.04 4.32 4.54 3nehB1 THR 239 HG23 -0.28 0.08 -0.09 -0.04 1.22 0.88 3nehB1 GLU 240 H 0.03 0.09 -0.15 -0.55 8.60 8.03 3nehB1 GLU 240 HA 0.05 0.14 0.46 -0.75 4.29 4.18 3nehB1 GLU 240 HB2 0.04 -0.07 0.03 -0.04 2.09 2.05 3nehB1 GLU 240 HB3 0.05 0.07 -0.02 -0.04 1.99 2.05 3nehB1 GLU 240 HG2 0.08 -0.07 0.03 -0.04 2.34 2.34 3nehB1 GLU 240 HG3 0.07 0.05 0.01 -0.04 2.34 2.43 3nehB1 ASP 241 H 0.01 0.09 -0.34 -0.55 8.40 7.62 3nehB1 ASP 241 HA 0.03 0.09 0.46 -0.75 4.63 4.46 3nehB1 ASP 241 HB2 0.01 0.10 0.10 -0.04 2.71 2.87 3nehB1 ASP 241 HB3 0.05 0.12 -0.05 -0.04 2.70 2.78 3nehB1 VAL 242 H 0.01 0.28 -0.18 -0.55 8.24 7.80 3nehB1 VAL 242 HA 0.15 0.06 0.39 -0.75 4.13 3.97 3nehB1 VAL 242 HB -0.06 0.15 0.07 -0.04 2.12 2.25 3nehB1 VAL 242 HG13 0.11 -0.00 -0.20 -0.04 0.97 0.83 3nehB1 VAL 242 HG23 -0.16 0.02 -0.12 -0.04 0.95 0.64 3nehB1 ILE 243 H 0.10 0.48 -0.21 -0.55 8.25 8.07 3nehB1 ILE 243 HA 0.11 0.00 0.38 -0.75 4.18 3.92 3nehB1 ILE 243 HB -0.08 0.12 0.12 -0.04 1.89 2.01 3nehB1 ILE 243 HG12 0.09 -0.02 -0.03 -0.04 1.49 1.49 3nehB1 ILE 243 HG13 0.25 0.13 0.02 -0.04 1.21 1.57 3nehB1 ILE 243 HG23 -0.25 -0.01 -0.06 -0.04 0.93 0.57 3nehB1 ILE 243 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.64 3nehB1 ARG 244 H 0.04 0.40 -0.32 -0.55 8.46 8.03 3nehB1 ARG 244 HA 0.01 0.02 0.51 -0.75 4.34 4.12 3nehB1 ARG 244 HB2 -0.05 0.23 0.15 -0.04 1.90 2.19 3nehB1 ARG 244 HB3 -0.08 -0.05 0.08 -0.04 1.80 1.71 3nehB1 ARG 244 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 3nehB1 ARG 244 HG3 0.00 0.22 0.09 -0.04 1.67 1.94 3nehB1 ARG 244 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 3nehB1 ARG 244 HD3 -0.03 0.00 0.03 -0.04 3.22 3.18 3nehB1 HIS 245 H 0.18 0.48 -0.27 -0.55 8.41 8.26 3nehB1 HIS 245 HA 0.04 0.01 0.66 -0.75 4.63 4.59 3nehB1 HIS 245 HB2 0.04 0.23 0.20 -0.04 3.26 3.69 3nehB1 HIS 245 HB3 0.02 -0.10 0.09 -0.04 3.20 3.16 3nehB1 HIS 245 HD2 0.01 0.21 0.11 -0.04 6.97 7.26 3nehB1 HIS 245 HE1 -0.03 0.08 0.03 -0.04 7.75 7.78 3nehB1 ILE 246 H 0.10 0.33 -0.05 -0.55 8.25 8.09 3nehB1 ILE 246 HA -0.11 0.05 0.44 -0.75 4.18 3.81 3nehB1 ILE 246 HB -0.04 0.11 0.18 -0.04 1.89 2.10 3nehB1 ILE 246 HG12 -0.28 0.04 0.00 -0.04 1.49 1.21 3nehB1 ILE 246 HG13 0.05 -0.01 0.02 -0.04 1.21 1.23 3nehB1 ILE 246 HG23 -0.74 0.00 -0.12 -0.04 0.93 0.03 3nehB1 ILE 246 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.83 3nehB1 ASP 247 H 0.10 0.68 -0.08 -0.55 8.40 8.55 3nehB1 ASP 247 HA 0.23 0.02 0.37 -0.75 4.63 4.50 3nehB1 ASP 247 HB2 0.07 0.14 0.14 -0.04 2.71 3.02 3nehB1 ASP 247 HB3 0.09 -0.03 -0.03 -0.04 2.70 2.69 3nehB1 HIS 248 H 0.12 0.42 -0.31 -0.55 8.41 8.10 3nehB1 HIS 248 HA 0.01 0.03 0.32 -0.75 4.63 4.23 3nehB1 HIS 248 HB2 -0.06 0.12 0.15 -0.04 3.26 3.43 3nehB1 HIS 248 HB3 -0.03 0.04 0.15 -0.04 3.20 3.31 3nehB1 HIS 248 HD2 -0.01 -0.00 -0.16 -0.04 6.97 6.76 3nehB1 HIS 248 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 3nehB1 ILE 249 H 0.08 0.58 -0.13 -0.55 8.25 8.23 3nehB1 ILE 249 HA -0.02 0.00 0.42 -0.75 4.18 3.83 3nehB1 ILE 249 HB -0.02 0.12 0.06 -0.04 1.89 2.01 3nehB1 ILE 249 HG12 0.05 -0.07 -0.05 -0.04 1.49 1.38 3nehB1 ILE 249 HG13 0.09 0.06 0.06 -0.04 1.21 1.38 3nehB1 ILE 249 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3nehB1 ILE 249 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 3nehB1 CYS 250 H 0.04 0.61 -0.23 -0.55 8.50 8.36 3nehB1 CYS 250 HA 0.06 -0.16 0.32 -0.75 4.58 4.05 3nehB1 CYS 250 HB2 0.16 0.18 0.15 -0.04 2.97 3.41 3nehB1 CYS 250 HB3 0.17 -0.05 -0.01 -0.04 2.97 3.04 3nehB1 GLU 251 H -0.01 0.55 -0.17 -0.55 8.60 8.42 3nehB1 GLU 251 HA -0.01 0.04 0.47 -0.75 4.29 4.04 3nehB1 GLU 251 HB2 -0.15 0.11 0.15 -0.04 2.09 2.16 3nehB1 GLU 251 HB3 -0.07 -0.06 0.07 -0.04 1.99 1.89 3nehB1 GLU 251 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 3nehB1 GLU 251 HG3 0.03 0.06 0.05 -0.04 2.34 2.44 3nehB1 LEU 252 H -0.11 0.32 -0.41 -0.55 8.37 7.63 3nehB1 LEU 252 HA -0.06 0.09 0.62 -0.75 4.35 4.25 3nehB1 LEU 252 HB2 -0.06 0.09 0.07 -0.04 1.64 1.70 3nehB1 LEU 252 HB3 -0.03 -0.05 0.10 -0.04 1.64 1.63 3nehB1 LEU 252 HG -0.39 0.17 0.00 -0.04 1.64 1.37 3nehB1 LEU 252 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 3nehB1 LEU 252 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 3nehB1 GLY 253 H -0.00 0.38 -0.52 -0.55 8.43 7.73 3nehB1 GLY 253 HA2 0.02 0.01 0.29 -0.51 4.01 3.81 3nehB1 GLY 253 HA3 0.02 0.15 0.71 -0.51 4.01 4.38 3nehB1 GLY 254 H 0.02 0.43 0.10 -0.55 8.43 8.43 3nehB1 GLY 254 HA2 0.02 0.22 0.47 -0.51 4.01 4.22 3nehB1 GLY 254 HA3 0.01 0.05 0.14 -0.51 4.01 3.70 3nehB1 LEU 255 H 0.06 0.19 -0.22 -0.55 8.37 7.86 3nehB1 LEU 255 HA 0.17 0.04 0.35 -0.75 4.35 4.15 3nehB1 LEU 255 HB2 0.11 0.01 0.10 -0.04 1.64 1.82 3nehB1 LEU 255 HB3 0.06 0.03 0.05 -0.04 1.64 1.75 3nehB1 LEU 255 HG 0.02 0.05 -0.21 -0.04 1.64 1.46 3nehB1 LEU 255 HD13 0.16 -0.02 0.04 -0.04 0.93 1.07 3nehB1 LEU 255 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.87 3nehB1 LYS 256 H 0.05 0.15 -0.27 -0.55 8.42 7.80 3nehB1 LYS 256 HA 0.05 0.11 0.61 -0.75 4.32 4.33 3nehB1 LYS 256 HB2 0.08 0.07 -0.02 -0.04 1.87 1.96 3nehB1 LYS 256 HB3 0.10 0.07 0.12 -0.04 1.79 2.04 3nehB1 LYS 256 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.39 3nehB1 LYS 256 HG3 0.03 -0.10 -0.04 -0.04 1.46 1.32 3nehB1 LYS 256 HD2 0.04 0.08 -0.00 -0.04 1.69 1.76 3nehB1 LYS 256 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 3nehB1 LYS 256 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.90 3nehB1 LYS 256 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3nehB1 ASN 257 H 0.02 0.55 -0.48 -0.55 8.53 8.08 3nehB1 ASN 257 HA -0.17 0.28 0.83 -0.75 4.76 4.94 3nehB1 ASN 257 HB2 -0.03 -0.07 0.03 -0.04 2.88 2.77 3nehB1 ASN 257 HB3 -0.10 0.17 0.18 -0.04 2.79 3.00 3nehB1 ASN 257 HD21 0.10 -0.03 -0.08 -0.04 7.03 6.98 3nehB1 ASN 257 HD22 -0.10 0.43 -0.13 -0.04 7.74 7.90 3nehB1 ILE 258 H 0.00 0.22 -0.19 -0.55 8.25 7.73 3nehB1 ILE 258 HA -0.19 0.28 0.99 -0.75 4.18 4.50 3nehB1 ILE 258 HB -0.02 0.03 0.10 -0.04 1.89 1.96 3nehB1 ILE 258 HG12 -0.13 -0.05 -0.07 -0.04 1.49 1.20 3nehB1 ILE 258 HG13 -0.05 0.16 -0.24 -0.04 1.21 1.04 3nehB1 ILE 258 HG23 -0.48 -0.03 -0.06 -0.04 0.93 0.31 3nehB1 ILE 258 HD13 -0.12 -0.07 -0.13 -0.04 0.88 0.53 3nehB1 GLY 259 H -0.46 0.62 0.36 -0.55 8.43 8.40 3nehB1 GLY 259 HA2 -0.47 0.42 0.70 -0.51 4.01 4.15 3nehB1 GLY 259 HA3 -0.72 -0.02 0.36 -0.51 4.01 3.13 3nehB1 PHE 260 H 0.03 0.39 0.28 -0.55 8.34 8.48 3nehB1 PHE 260 HA 0.05 0.12 1.02 -0.75 4.62 5.06 3nehB1 PHE 260 HB2 0.21 0.20 0.26 -0.04 3.15 3.78 3nehB1 PHE 260 HB3 0.28 -0.13 0.05 -0.04 3.06 3.23 3nehB1 PHE 260 HD2 0.24 0.05 -0.00 -0.04 7.28 7.52 3nehB1 PHE 260 HE2 0.24 -0.02 -0.14 -0.04 7.38 7.43 3nehB1 PHE 260 HZ 0.19 -0.02 -0.13 -0.04 7.32 7.33 3nehB1 GLY 261 H -0.03 0.86 -0.06 -0.55 8.43 8.65 3nehB1 GLY 261 HA2 -0.01 -0.20 0.82 -0.51 4.01 4.11 3nehB1 GLY 261 HA3 0.02 0.46 0.40 -0.51 4.01 4.37 3nehB1 SER 262 H -0.22 0.11 0.03 -0.55 8.46 7.83 3nehB1 SER 262 HA -1.51 0.02 0.25 -0.75 4.49 2.50 3nehB1 SER 262 HB2 -1.41 0.02 0.01 -0.04 3.95 2.52 3nehB1 SER 262 HB3 -0.38 0.09 0.09 -0.04 3.93 3.69 3nehB1 ASP 263 H -0.17 0.54 -0.03 -0.55 8.40 8.20 3nehB1 ASP 263 HA -0.01 0.02 0.14 -0.75 4.63 4.03 3nehB1 ASP 263 HB2 -0.11 0.07 -0.23 -0.04 2.71 2.40 3nehB1 ASP 263 HB3 -0.19 0.06 0.22 -0.04 2.70 2.75 3nehB1 PHE 264 H -0.14 0.07 -0.13 -0.55 8.34 7.59 3nehB1 PHE 264 HA 0.04 0.16 0.45 -0.75 4.62 4.51 3nehB1 PHE 264 HB2 0.01 0.00 0.06 -0.04 3.15 3.18 3nehB1 PHE 264 HB3 0.05 -0.07 -0.10 -0.04 3.06 2.89 3nehB1 PHE 264 HD2 0.13 0.01 -0.04 -0.04 7.28 7.34 3nehB1 PHE 264 HE2 -0.01 0.20 -0.20 -0.04 7.38 7.33 3nehB1 PHE 264 HZ -0.19 0.04 -0.27 -0.04 7.32 6.85 3nehB1 ASP 265 H 0.26 0.26 0.20 -0.55 8.40 8.58 3nehB1 ASP 265 HA 0.10 0.13 0.38 -0.75 4.63 4.49 3nehB1 ASP 265 HB2 0.10 0.02 -0.20 -0.04 2.71 2.58 3nehB1 ASP 265 HB3 0.11 0.14 -0.08 -0.04 2.70 2.82 3nehB1 GLY 266 H -0.03 0.49 -0.51 -0.55 8.43 7.83 3nehB1 GLY 266 HA2 -0.12 0.18 0.84 -0.51 4.01 4.39 3nehB1 GLY 266 HA3 -0.14 -0.02 0.24 -0.51 4.01 3.58 3nehB1 ILE 267 H -0.12 0.06 -0.09 -0.55 8.25 7.55 3nehB1 ILE 267 HA -0.47 0.21 0.97 -0.75 4.18 4.14 3nehB1 ILE 267 HB -0.41 0.06 0.09 -0.04 1.89 1.59 3nehB1 ILE 267 HG12 -0.14 -0.17 0.09 -0.04 1.49 1.22 3nehB1 ILE 267 HG13 -0.46 0.00 -0.02 -0.04 1.21 0.68 3nehB1 ILE 267 HG23 -0.75 0.01 -0.19 -0.04 0.93 -0.04 3nehB1 ILE 267 HD13 -0.10 0.03 -0.01 -0.04 0.88 0.75 3nehB1 PRO 268 HA -0.03 0.13 0.49 -0.51 4.44 4.52 3nehB1 PRO 268 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 3nehB1 PRO 268 HB3 0.02 0.03 0.08 -0.04 2.02 2.12 3nehB1 PRO 268 HG2 0.07 0.03 0.07 -0.04 2.03 2.16 3nehB1 PRO 268 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 3nehB1 PRO 268 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 3nehB1 PRO 268 HD3 -0.29 0.20 0.28 -0.04 3.65 3.81 3nehB1 ASP 269 H -0.03 0.15 -0.03 -0.55 8.40 7.94 3nehB1 ASP 269 HA -0.01 0.19 0.87 -0.75 4.63 4.93 3nehB1 ASP 269 HB2 0.03 -0.09 0.04 -0.04 2.71 2.65 3nehB1 ASP 269 HB3 -0.01 0.05 0.02 -0.04 2.70 2.72 3nehB1 HIS 270 H 0.09 0.17 0.15 -0.55 8.41 8.28 3nehB1 HIS 270 HA 0.04 0.28 1.02 -0.75 4.63 5.22 3nehB1 HIS 270 HB2 0.01 -0.07 -0.02 -0.04 3.26 3.15 3nehB1 HIS 270 HB3 0.02 0.12 -0.11 -0.04 3.20 3.18 3nehB1 HIS 270 HD2 0.25 0.05 0.04 -0.04 6.97 7.25 3nehB1 HIS 270 HE1 0.04 0.01 -0.03 -0.04 7.75 7.72 3nehB1 VAL 271 H 0.06 0.32 0.06 -0.55 8.24 8.13 3nehB1 VAL 271 HA -0.04 0.17 0.53 -0.75 4.13 4.04 3nehB1 VAL 271 HB -0.17 0.04 -0.04 -0.04 2.12 1.91 3nehB1 VAL 271 HG13 -0.18 -0.00 -0.57 -0.04 0.97 0.17 3nehB1 VAL 271 HG23 -0.05 0.03 -0.35 -0.04 0.95 0.54 3nehB1 LYS 272 H -0.04 0.67 0.41 -0.55 8.42 8.90 3nehB1 LYS 272 HA -0.04 0.04 0.40 -0.75 4.32 3.97 3nehB1 LYS 272 HB2 -0.02 0.09 0.16 -0.04 1.87 2.06 3nehB1 LYS 272 HB3 -0.03 -0.11 0.23 -0.04 1.79 1.84 3nehB1 LYS 272 HG2 -0.04 -0.01 -0.07 -0.04 1.46 1.30 3nehB1 LYS 272 HG3 -0.02 0.05 0.03 -0.04 1.46 1.48 3nehB1 LYS 272 HD2 -0.02 -0.09 -0.05 -0.04 1.69 1.49 3nehB1 LYS 272 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.65 3nehB1 LYS 272 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 3nehB1 LYS 272 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 3nehB1 GLY 273 H -0.09 0.15 0.19 -0.55 8.43 8.13 3nehB1 GLY 273 HA2 -0.09 0.05 0.38 -0.51 4.01 3.83 3nehB1 GLY 273 HA3 -0.10 0.12 0.79 -0.51 4.01 4.32 3nehB1 LEU 274 H -0.15 0.60 -0.27 -0.55 8.37 8.00 3nehB1 LEU 274 HA -0.25 0.15 0.68 -0.75 4.35 4.18 3nehB1 LEU 274 HB2 -0.45 -0.02 -0.12 -0.04 1.64 1.01 3nehB1 LEU 274 HB3 -0.42 -0.02 0.12 -0.04 1.64 1.27 3nehB1 LEU 274 HG -0.71 0.04 -0.41 -0.04 1.64 0.52 3nehB1 LEU 274 HD13 -2.33 -0.01 -0.13 -0.04 0.93 -1.59 3nehB1 LEU 274 HD23 -0.72 0.01 -0.06 -0.04 0.89 0.07 3nehB1 GLU 275 H -0.22 0.08 -0.06 -0.55 8.60 7.86 3nehB1 GLU 275 HA -0.22 0.11 0.43 -0.75 4.29 3.86 3nehB1 GLU 275 HB2 -0.24 -0.01 0.04 -0.04 2.09 1.84 3nehB1 GLU 275 HB3 -0.25 0.06 0.02 -0.04 1.99 1.78 3nehB1 GLU 275 HG2 -0.09 0.06 0.00 -0.04 2.34 2.28 3nehB1 GLU 275 HG3 -0.08 0.05 -0.05 -0.04 2.34 2.22 3nehB1 HIS 276 H -0.50 0.16 -0.07 -0.55 8.41 7.46 3nehB1 HIS 276 HA -0.80 0.10 0.45 -0.75 4.63 3.62 3nehB1 HIS 276 HB2 -0.35 0.18 0.28 -0.04 3.26 3.32 3nehB1 HIS 276 HB3 -0.30 0.18 -0.04 -0.04 3.20 3.00 3nehB1 HIS 276 HD2 -0.16 0.06 -0.15 -0.04 6.97 6.67 3nehB1 HIS 276 HE1 -0.10 0.10 -0.17 -0.04 7.75 7.53 3nehB1 VAL 277 H -0.53 0.71 0.24 -0.55 8.24 8.11 3nehB1 VAL 277 HA -0.29 0.06 0.22 -0.75 4.13 3.37 3nehB1 VAL 277 HB -0.26 -0.04 0.05 -0.04 2.12 1.83 3nehB1 VAL 277 HG13 -0.03 0.07 -0.15 -0.04 0.97 0.82 3nehB1 VAL 277 HG23 0.37 0.01 0.02 -0.04 0.95 1.31 3nehB1 GLY 278 H 0.46 0.08 -0.26 -0.55 8.43 8.16 3nehB1 GLY 278 HA2 0.09 0.24 0.43 -0.51 4.01 4.26 3nehB1 GLY 278 HA3 0.20 0.01 0.30 -0.51 4.01 4.01 3nehB1 LYS 279 H -0.26 0.44 -0.43 -0.55 8.42 7.62 3nehB1 LYS 279 HA -0.11 0.13 0.66 -0.75 4.32 4.24 3nehB1 LYS 279 HB2 -0.29 0.09 0.08 -0.04 1.87 1.70 3nehB1 LYS 279 HB3 -0.20 0.17 0.17 -0.04 1.79 1.89 3nehB1 LYS 279 HG2 -1.13 -0.03 -0.05 -0.04 1.46 0.21 3nehB1 LYS 279 HG3 -0.45 -0.31 -0.06 -0.04 1.46 0.60 3nehB1 LYS 279 HD2 -0.23 0.09 -0.13 -0.04 1.69 1.38 3nehB1 LYS 279 HD3 -0.30 -0.01 -0.06 -0.04 1.68 1.26 3nehB1 LYS 279 HE2 -0.16 -0.09 -0.01 -0.04 2.99 2.69 3nehB1 LYS 279 HE3 -0.12 0.03 0.10 -0.04 2.99 2.96 3nehB1 TYR 280 H 0.13 0.43 -0.32 -0.55 8.29 7.97 3nehB1 TYR 280 HA 0.08 -0.03 0.23 -0.75 4.56 4.09 3nehB1 TYR 280 HB2 0.08 0.20 0.23 -0.04 3.06 3.52 3nehB1 TYR 280 HB3 0.09 0.16 0.01 -0.04 2.98 3.20 3nehB1 TYR 280 HD2 0.13 0.04 0.07 -0.04 7.15 7.34 3nehB1 TYR 280 HE2 -0.10 -0.05 -0.03 -0.04 6.85 6.63 3nehB1 GLN 281 H 0.14 0.24 -0.15 -0.55 8.47 8.16 3nehB1 GLN 281 HA 0.12 0.10 0.38 -0.75 4.36 4.19 3nehB1 GLN 281 HB2 0.06 0.01 0.11 -0.04 2.15 2.29 3nehB1 GLN 281 HB3 0.05 -0.01 0.06 -0.04 2.02 2.09 3nehB1 GLN 281 HG2 0.09 0.04 0.08 -0.04 2.40 2.56 3nehB1 GLN 281 HG3 0.05 0.06 0.02 -0.04 2.39 2.48 3nehB1 GLN 281 HE21 0.05 0.51 0.15 -0.04 6.97 7.64 3nehB1 GLN 281 HE22 0.06 0.45 0.03 -0.04 7.69 8.19 3nehB1 SER 282 H 0.05 0.19 -0.22 -0.55 8.46 7.95 3nehB1 SER 282 HA 0.04 0.06 0.45 -0.75 4.49 4.29 3nehB1 SER 282 HB2 0.02 -0.04 0.10 -0.04 3.95 3.98 3nehB1 SER 282 HB3 0.01 -0.00 0.12 -0.04 3.93 4.02 3nehB1 PHE 283 H 0.14 0.45 -0.17 -0.55 8.34 8.21 3nehB1 PHE 283 HA -0.07 -0.03 0.56 -0.75 4.62 4.33 3nehB1 PHE 283 HB2 -0.25 0.02 0.05 -0.04 3.15 2.93 3nehB1 PHE 283 HB3 -0.14 0.18 0.15 -0.04 3.06 3.21 3nehB1 PHE 283 HD2 -0.24 0.00 -0.03 -0.04 7.28 6.97 3nehB1 PHE 283 HE2 -0.32 0.02 -0.10 -0.04 7.38 6.94 3nehB1 PHE 283 HZ -0.02 -0.01 -0.15 -0.04 7.32 7.10 3nehB1 LEU 284 H 0.08 0.60 -0.05 -0.55 8.37 8.46 3nehB1 LEU 284 HA -0.20 -0.02 0.38 -0.75 4.35 3.75 3nehB1 LEU 284 HB2 0.06 0.15 0.12 -0.04 1.64 1.92 3nehB1 LEU 284 HB3 0.05 -0.04 0.02 -0.04 1.64 1.64 3nehB1 LEU 284 HG 0.19 0.20 0.02 -0.04 1.64 2.01 3nehB1 LEU 284 HD13 0.11 -0.00 -0.05 -0.04 0.93 0.96 3nehB1 LEU 284 HD23 0.16 -0.03 -0.06 -0.04 0.89 0.91 3nehB1 GLU 285 H 0.02 0.41 -0.27 -0.55 8.60 8.22 3nehB1 GLU 285 HA 0.02 0.06 0.53 -0.75 4.29 4.15 3nehB1 GLU 285 HB2 0.03 0.07 0.13 -0.04 2.09 2.27 3nehB1 GLU 285 HB3 0.03 0.12 0.16 -0.04 1.99 2.25 3nehB1 GLU 285 HG2 0.02 -0.04 -0.14 -0.04 2.34 2.15 3nehB1 GLU 285 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 3nehB1 THR 286 H 0.01 0.42 -0.22 -0.55 8.28 7.93 3nehB1 THR 286 HA 0.06 0.01 0.43 -0.75 4.39 4.14 3nehB1 THR 286 HB 0.05 0.20 0.17 -0.04 4.32 4.71 3nehB1 THR 286 HG23 0.14 -0.05 -0.06 -0.04 1.22 1.21 3nehB1 LEU 287 H -0.09 0.39 -0.33 -0.55 8.37 7.80 3nehB1 LEU 287 HA 0.22 -0.02 0.44 -0.75 4.35 4.23 3nehB1 LEU 287 HB2 -0.07 0.20 0.15 -0.04 1.64 1.88 3nehB1 LEU 287 HB3 0.15 -0.02 -0.06 -0.04 1.64 1.66 3nehB1 LEU 287 HG 0.21 -0.03 -0.02 -0.04 1.64 1.77 3nehB1 LEU 287 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 3nehB1 LEU 287 HD23 -0.37 0.02 -0.08 -0.04 0.89 0.42 3nehB1 GLU 288 H 0.06 0.48 -0.46 -0.55 8.60 8.14 3nehB1 GLU 288 HA 0.08 0.12 0.31 -0.75 4.29 4.04 3nehB1 GLU 288 HB2 0.03 0.14 0.12 -0.04 2.09 2.33 3nehB1 GLU 288 HB3 0.02 -0.08 0.09 -0.04 1.99 1.99 3nehB1 GLU 288 HG2 0.04 -0.08 0.02 -0.04 2.34 2.28 3nehB1 GLU 288 HG3 0.04 0.18 0.19 -0.04 2.34 2.70 3nehB1 LYS 289 H 0.04 0.31 -0.40 -0.55 8.42 7.82 3nehB1 LYS 289 HA -0.10 0.05 0.50 -0.75 4.32 4.02 3nehB1 LYS 289 HB2 -0.35 0.08 0.05 -0.04 1.87 1.61 3nehB1 LYS 289 HB3 -0.29 -0.06 0.08 -0.04 1.79 1.48 3nehB1 LYS 289 HG2 -0.01 0.06 0.06 -0.04 1.46 1.53 3nehB1 LYS 289 HG3 -0.04 -0.06 0.05 -0.04 1.46 1.37 3nehB1 LYS 289 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.57 3nehB1 LYS 289 HD3 -0.06 0.04 0.00 -0.04 1.68 1.62 3nehB1 LYS 289 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3nehB1 LYS 289 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.88 3nehB1 HIS 290 H 0.13 0.52 -0.29 -0.55 8.41 8.22 3nehB1 HIS 290 HA -0.13 0.15 0.80 -0.75 4.63 4.70 3nehB1 HIS 290 HB2 0.19 0.06 0.08 -0.04 3.26 3.56 3nehB1 HIS 290 HB3 -0.26 -0.06 0.00 -0.04 3.20 2.83 3nehB1 HIS 290 HD2 0.07 0.23 0.07 -0.04 6.97 7.30 3nehB1 HIS 290 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.64 3nehB1 TYR 291 H 0.21 0.55 0.20 -0.55 8.29 8.70 3nehB1 TYR 291 HA 0.08 0.14 0.91 -0.75 4.56 4.92 3nehB1 TYR 291 HB2 0.15 0.04 -0.03 -0.04 3.06 3.18 3nehB1 TYR 291 HB3 0.03 -0.10 0.03 -0.04 2.98 2.89 3nehB1 TYR 291 HD2 0.18 -0.02 -0.03 -0.04 7.15 7.24 3nehB1 TYR 291 HE2 0.13 -0.02 -0.06 -0.04 6.85 6.85 3nehB1 THR 292 H 0.13 0.08 0.15 -0.55 8.28 8.09 3nehB1 THR 292 HA 0.04 0.26 0.67 -0.75 4.39 4.60 3nehB1 THR 292 HB 0.01 -0.02 0.18 -0.04 4.32 4.46 3nehB1 THR 292 HG23 0.02 0.05 0.06 -0.04 1.22 1.32 3nehB1 LYS 293 H 0.01 0.21 0.19 -0.55 8.42 8.28 3nehB1 LYS 293 HA 0.01 0.15 0.39 -0.75 4.32 4.12 3nehB1 LYS 293 HB2 0.01 0.11 0.11 -0.04 1.87 2.06 3nehB1 LYS 293 HB3 0.01 -0.03 0.19 -0.04 1.79 1.91 3nehB1 LYS 293 HG2 -0.00 0.00 -0.05 -0.04 1.46 1.37 3nehB1 LYS 293 HG3 -0.01 -0.02 -0.59 -0.04 1.46 0.81 3nehB1 LYS 293 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 3nehB1 LYS 293 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3nehB1 LYS 293 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 3nehB1 LYS 293 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.84 3nehB1 GLU 294 H -0.02 0.07 -0.12 -0.55 8.60 7.99 3nehB1 GLU 294 HA -0.04 0.14 0.42 -0.75 4.29 4.06 3nehB1 GLU 294 HB2 -0.02 0.03 0.09 -0.04 2.09 2.14 3nehB1 GLU 294 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.91 3nehB1 GLU 294 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 3nehB1 GLU 294 HG3 -0.05 0.02 -0.17 -0.04 2.34 2.10 3nehB1 GLU 295 H -0.07 0.03 -0.33 -0.55 8.60 7.68 3nehB1 GLU 295 HA -0.31 0.13 0.51 -0.75 4.29 3.87 3nehB1 GLU 295 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 3nehB1 GLU 295 HB3 -0.31 0.06 0.03 -0.04 1.99 1.73 3nehB1 GLU 295 HG2 -0.04 0.08 0.02 -0.04 2.34 2.36 3nehB1 GLU 295 HG3 -0.02 -0.10 0.01 -0.04 2.34 2.19 3nehB1 ILE 296 H -0.13 0.60 -0.13 -0.55 8.25 8.04 3nehB1 ILE 296 HA -0.23 0.02 0.40 -0.75 4.18 3.62 3nehB1 ILE 296 HB 0.00 0.07 0.07 -0.04 1.89 1.99 3nehB1 ILE 296 HG12 0.15 -0.08 -0.09 -0.04 1.49 1.44 3nehB1 ILE 296 HG13 0.07 0.15 -0.16 -0.04 1.21 1.23 3nehB1 ILE 296 HG23 0.10 0.01 -0.08 -0.04 0.93 0.91 3nehB1 ILE 296 HD13 0.09 0.04 -0.32 -0.04 0.88 0.66 3nehB1 GLU 297 H -0.09 0.53 -0.21 -0.55 8.60 8.29 3nehB1 GLU 297 HA 0.00 0.06 0.52 -0.75 4.29 4.12 3nehB1 GLU 297 HB2 -0.01 0.05 0.12 -0.04 2.09 2.20 3nehB1 GLU 297 HB3 -0.05 0.08 0.14 -0.04 1.99 2.12 3nehB1 GLU 297 HG2 -0.01 -0.04 -0.12 -0.04 2.34 2.12 3nehB1 GLU 297 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 3nehB1 GLY 298 H -0.22 0.36 -0.33 -0.55 8.43 7.69 3nehB1 GLY 298 HA2 -0.06 -0.12 0.56 -0.51 4.01 3.88 3nehB1 GLY 298 HA3 -0.21 0.15 0.36 -0.51 4.01 3.80 3nehB1 PHE 299 H -0.49 0.41 -0.06 -0.55 8.34 7.64 3nehB1 PHE 299 HA -0.33 0.37 0.41 -0.75 4.62 4.31 3nehB1 PHE 299 HB2 -0.14 0.07 0.09 -0.04 3.15 3.14 3nehB1 PHE 299 HB3 -0.64 -0.10 -0.07 -0.04 3.06 2.21 3nehB1 PHE 299 HD2 -0.17 0.06 -0.02 -0.04 7.28 7.10 3nehB1 PHE 299 HE2 -0.67 0.03 -0.01 -0.04 7.38 6.69 3nehB1 PHE 299 HZ -0.70 -0.06 -0.05 -0.04 7.32 6.47 3nehB1 ALA 300 H 0.04 0.43 -0.19 -0.55 8.40 8.13 3nehB1 ALA 300 HA 0.28 -0.04 0.38 -0.75 4.34 4.20 3nehB1 ALA 300 HB3 0.15 0.02 0.11 -0.04 1.41 1.65 3nehB1 SER 301 H 0.03 0.32 -0.02 -0.55 8.46 8.24 3nehB1 SER 301 HA 0.09 0.07 0.79 -0.75 4.49 4.69 3nehB1 SER 301 HB2 0.09 -0.03 -0.05 -0.04 3.95 3.91 3nehB1 SER 301 HB3 0.06 0.13 -0.37 -0.04 3.93 3.71 3nehB1 ARG 302 H 0.03 0.57 0.33 -0.55 8.46 8.84 3nehB1 ARG 302 HA 0.06 0.05 0.20 -0.75 4.34 3.90 3nehB1 ARG 302 HB2 0.01 -0.00 0.01 -0.04 1.90 1.88 3nehB1 ARG 302 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 3nehB1 ARG 302 HG2 0.01 0.03 -0.10 -0.04 1.67 1.58 3nehB1 ARG 302 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 3nehB1 ARG 302 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 3nehB1 ARG 302 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.11 3nehB1 ASN 303 H 0.04 0.55 0.11 -0.55 8.53 8.68 3nehB1 ASN 303 HA 0.12 0.06 0.48 -0.75 4.76 4.66 3nehB1 ASN 303 HB2 0.02 0.21 0.04 -0.04 2.88 3.10 3nehB1 ASN 303 HB3 0.03 0.02 -0.22 -0.04 2.79 2.58 3nehB1 ASN 303 HD21 0.06 0.14 0.09 -0.04 7.03 7.28 3nehB1 ASN 303 HD22 0.09 0.44 -0.08 -0.04 7.74 8.15 3nehB1 PHE 304 H 0.22 0.15 -0.26 -0.55 8.34 7.89 3nehB1 PHE 304 HA 0.10 0.06 0.27 -0.75 4.62 4.30 3nehB1 PHE 304 HB2 0.14 -0.04 -0.00 -0.04 3.15 3.21 3nehB1 PHE 304 HB3 0.09 0.13 0.04 -0.04 3.06 3.28 3nehB1 PHE 304 HD2 0.15 0.01 -0.21 -0.04 7.28 7.19 3nehB1 PHE 304 HE2 -0.08 -0.04 -0.13 -0.04 7.38 7.09 3nehB1 PHE 304 HZ 0.29 -0.01 -0.12 -0.04 7.32 7.43 3nehB1 LEU 305 H 0.21 0.48 -0.20 -0.55 8.37 8.31 3nehB1 LEU 305 HA 0.06 0.00 0.30 -0.75 4.35 3.96 3nehB1 LEU 305 HB2 0.09 0.03 0.07 -0.04 1.64 1.78 3nehB1 LEU 305 HB3 0.06 -0.04 0.00 -0.04 1.64 1.63 3nehB1 LEU 305 HG 0.24 0.08 -0.01 -0.04 1.64 1.91 3nehB1 LEU 305 HD13 0.10 -0.03 -0.13 -0.04 0.93 0.83 3nehB1 LEU 305 HD23 0.20 -0.01 -0.07 -0.04 0.89 0.97 3nehB1 ASN 306 H 0.04 0.50 -0.32 -0.55 8.53 8.20 3nehB1 ASN 306 HA -0.10 -0.00 0.61 -0.75 4.76 4.51 3nehB1 ASN 306 HB2 0.00 0.17 0.18 -0.04 2.88 3.19 3nehB1 ASN 306 HB3 -0.20 -0.07 0.12 -0.04 2.79 2.60 3nehB1 ASN 306 HD21 -0.01 -0.12 -0.03 -0.04 7.03 6.82 3nehB1 ASN 306 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 3nehB1 HIS 307 H -0.08 0.47 -0.53 -0.55 8.41 7.72 3nehB1 HIS 307 HA -0.10 0.18 0.84 -0.75 4.63 4.80 3nehB1 HIS 307 HB2 -0.16 -0.01 0.04 -0.04 3.26 3.10 3nehB1 HIS 307 HB3 -0.03 -0.07 0.14 -0.04 3.20 3.19 3nehB1 HIS 307 HD2 0.02 0.27 0.04 -0.04 6.97 7.25 3nehB1 HIS 307 HE1 -0.01 0.08 -0.02 -0.04 7.75 7.76 3nehB1 LEU 308 H -0.26 0.19 -0.23 -0.55 8.37 7.52 3nehB1 LEU 308 HA -0.88 0.05 0.49 -0.75 4.35 3.24 3nehB1 LEU 308 HB2 -0.28 -0.02 0.04 -0.04 1.64 1.34 3nehB1 LEU 308 HB3 -0.63 -0.02 0.01 -0.04 1.64 0.97 3nehB1 LEU 308 HG -0.21 0.20 0.09 -0.04 1.64 1.68 3nehB1 LEU 308 HD13 0.06 -0.04 0.01 -0.04 0.93 0.92 3nehB1 LEU 308 HD23 -0.59 -0.02 -0.09 -0.04 0.89 0.15 3nehB1 PRO 309 HA -0.60 0.05 0.41 -0.51 4.44 3.79 3nehB1 PRO 309 HB2 -0.73 0.06 0.08 -0.04 2.28 1.66 3nehB1 PRO 309 HB3 -2.27 -0.04 -0.04 -0.04 2.02 -0.38 3nehB1 PRO 309 HG2 -1.02 0.06 -0.04 -0.04 2.03 0.99 3nehB1 PRO 309 HG3 -1.45 0.01 -0.05 -0.04 2.03 0.50 3nehB1 PRO 309 HD2 -2.51 -0.00 0.22 -0.04 3.68 1.34 3nehB1 PRO 309 HD3 -1.41 0.25 0.24 -0.04 3.65 2.68 3nehB1 LYS 310 H -0.05 0.25 0.08 -0.55 8.42 8.14 3nehB1 LYS 310 HA -0.08 0.18 0.64 -0.75 4.32 4.31 3nehB1 LYS 310 HB2 -0.02 0.03 0.05 -0.04 1.87 1.88 3nehB1 LYS 310 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.71 3nehB1 LYS 310 HG2 -0.06 -0.08 -0.10 -0.04 1.46 1.17 3nehB1 LYS 310 HG3 -0.16 0.21 -0.67 -0.04 1.46 0.81 3nehB1 LYS 310 HD2 -0.07 -0.04 -0.06 -0.04 1.69 1.47 3nehB1 LYS 310 HD3 -0.09 0.16 -0.06 -0.04 1.68 1.64 3nehB1 LYS 310 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3nehB1 LYS 310 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90